Molecule_ID,SMILES,InChI_Key
rxn:2:125845:117232,Cc1cc(-c2ccoc2)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,LKXIIQOMOXYTQF-UHFFFAOYSA-N
rxn:2:125845:85686,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2cccs2)c1,PNSRYCXAHARVFS-UHFFFAOYSA-N
rxn:2:125845:99852,C=C=Cc1ccc(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)s1,WDWFLTYVTUMNTP-UHFFFAOYSA-N
rxn:2:125845:127220,Cc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)s1,YEICCPFKQUHHSV-UHFFFAOYSA-N
rxn:2:139209:127220,Cc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)[nH]3)cs2)s1,POCHSWWFZFDXNC-UHFFFAOYSA-N
rxn:2:125845:68807,Cc1ccsc1-c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,ITUMGDPWAKCGKF-UHFFFAOYSA-N
rxn:2:125845:141988,Cc1cc(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)s2)cs1,VMPJYQIRGVSMTF-UHFFFAOYSA-N
rxn:2:125845:133432,COc1csc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)c1,RXPDYASMQKUDQC-UHFFFAOYSA-N
rxn:2:125845:136237,Cc1c[nH]c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc12,XGAIZWKTSKEKQH-UHFFFAOYSA-N
rxn:2:125845:126794,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C2(F)CC2)c1,QPFLXUIURLVHIN-UHFFFAOYSA-N
rxn:2:125845:66791,Cc1csc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)c1,MBUNAALAKMRENF-UHFFFAOYSA-N
rxn:2:125845:113963,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2cc[nH]c2)cs1,AOAWJEGCXQCIIJ-UHFFFAOYSA-N
rxn:2:125845:119985,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2cccs2)c1,CRHLGGZPLVRKKJ-UHFFFAOYSA-N
rxn:2:89376:112725,C[C@H](NC1CCCc2ssc(=S)c21)c1ccn[nH]1,LADQCKDDHJTDNX-JAVCKPHESA-N
rxn:2:125845:140099,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccs2)s1,UPRIMBNUNFZSPJ-UHFFFAOYSA-N
rxn:2:125845:107408,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccsc2)s1,OMHLUGZZHYOLBY-UHFFFAOYSA-N
rxn:2:125845:72770,CC(CCc1ccsc1)Nc1n[nH]c(=O)c(=O)[nH]1,BUDJUVFNJKQUKH-UHFFFAOYSA-N
rxn:2:125845:109025,Cc1csc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)c1,CHSBGBHCNNMZCT-UHFFFAOYSA-N
rxn:2:125845:99690,Cc1c[nH]c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc12,KQZLGZIUYFJEDN-UHFFFAOYSA-N
rxn:2:125845:92488,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccsc2)cs1,XJGKINAALZXJDG-UHFFFAOYSA-N
rxn:2:125845:171135,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2csc3ccccc23)c1,JBAVWOQLXTWWLJ-UHFFFAOYSA-N
rxn:2:125845:110041,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2ccsc2)c1,CAGZHOCYMYHONU-UHFFFAOYSA-N
rxn:2:101141:112725,C[C@@H](NC1CCCc2ssc(=S)c21)c1ccn[nH]1,LADQCKDDHJTDNX-YOXFSPIKSA-N
rxn:2:81600:112725,FC(CNC1CCCc2ssc(=S)c21)c1cnc[nH]1,MZFVUOKAXRNROT-UHFFFAOYSA-N
rxn:2:93099:112725,CC(NC1CCCc2ssc(=S)c21)c1ccn[nH]1,LADQCKDDHJTDNX-UHFFFAOYSA-N
rxn:2:139209:66791,Cc1csc(-c2csc(C(C)Nc3n[nH]c(=O)[nH]3)c2)c1,KMOQJSFSZQZMFO-UHFFFAOYSA-N
rxn:2:125845:164585,Cc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)[nH]c2c(C)cccc12,XAUPWAXCWIGNPG-UHFFFAOYSA-N
rxn:2:108887:80002,CCCC(CSc1cccs1)Nc1nc(=O)cn[nH]1,GLNKTNLANSQKMQ-UHFFFAOYSA-N
rxn:2:105926:112725,S=c1ssc2c1C(NCC1(c3cnc[nH]3)CC1)CCC2,RVKWQNFAOZXFJI-UHFFFAOYSA-N
rxn:2:125845:71323,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2nscc2c1,QXTDWGOYMSLOFB-UHFFFAOYSA-N
rxn:2:125845:115064,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2ccccc2cn1,WBFMMOUJBZBACW-UHFFFAOYSA-N
rxn:2:125845:78104,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)cc1C,HTIBKFRLKQJINR-UHFFFAOYSA-N
rxn:2:125845:77910,CCCc1ccnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,CQZNRSBGEDILKX-UHFFFAOYSA-N
rxn:2:125845:73299,Cc1cccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c[nH]c12,FXJTWOWHMNJDPR-UHFFFAOYSA-N
rxn:2:125845:98748,Cc1cccc2c1SCCC2Nc1n[nH]c(=O)c(=O)[nH]1,ZLMSJRVJIJLWTB-UHFFFAOYSA-N
rxn:2:125845:93252,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1c[nH]c2ccccc12,KVCYQDHMXQAYMR-UHFFFAOYSA-N
rxn:2:139201:112725,CC(CNC1CCCc2ssc(=S)c21)n1cnnn1,CKUOWLLFYULFJM-UHFFFAOYSA-N
rxn:2:125845:103826,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)ccc1C,AKALIBDHJSZETN-UHFFFAOYSA-N
rxn:2:125845:150743,Cc1csc(-c2ccnc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)c1,NXVSGUOKRINYJP-UHFFFAOYSA-N
rxn:2:125845:66800,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2ccsc2)c1,SXZAVLLSVQOTFD-UHFFFAOYSA-N
rxn:2:125845:108959,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccs2)cc1,AXUJYDAMVLQFGW-UHFFFAOYSA-N
rxn:2:116622:112725,S=c1ssc2c1C(NC[C@@H]1C[C@H]1c1ncc[nH]1)CCC2,DDWKVSUVXBYEAV-QIIDTADFSA-N
rxn:2:125845:73940,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)c(C)c1,APTQELFRLJWJFH-UHFFFAOYSA-N
rxn:2:125845:143269,CCc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)oc2ccc(C)cc12,JRCMQZBOSNSFDP-UHFFFAOYSA-N
rxn:2:92749:115754,CSCC(Nc1nnn[nH]1)c1ccc2c(c1)CCCS2,UXRAZRWWRWNVOY-UHFFFAOYSA-N
rxn:2:93644:115754,CSCC(Nc1cn[nH]n1)c1ccc2c(c1)CCCS2,JIXDHTWHLYJBTQ-UHFFFAOYSA-N
rxn:2:125845:102427,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2sncc2c1,FXOBZKUNKMANPJ-UHFFFAOYSA-N
rxn:2:89509:133432,COc1csc(-c2csc(C(C)Nc3cncc(=O)[nH]3)c2)c1,AGICGPJXWCJDMS-UHFFFAOYSA-N
rxn:2:125845:156070,Cc1cc2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2cn1,RXUTZCDZLQXWQU-UHFFFAOYSA-N
rxn:2:125845:82538,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccccc2)cs1,BFKQRWIOCGALTF-UHFFFAOYSA-N
rxn:2:125845:134944,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2ccccc2cn1,MUILBRZTLTUVFZ-UHFFFAOYSA-N
rxn:5:194936:223468:228778,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(OC)c1F,VQJNYPRIOLHTRW-UHFFFAOYSA-N
rxn:5:194936:223402:229100,C#Cc1ncc(-c2ccc3[nH]ncc3c2)cc1-c1ccnc(C)c1F,CFSCDKDEOWGOFQ-UHFFFAOYSA-N
rxn:5:194936:223461:228475,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1cccc([N+](=O)[O-])c1F,JQPYDJJMVLJDHE-UHFFFAOYSA-N
rxn:5:194936:223464:228778,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(OC)c1F,GUIHIHFKLKQRJU-UHFFFAOYSA-N
rxn:5:194936:223373:228992,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc(C#N)c1,QKVDZQIOFIRAQX-UHFFFAOYSA-N
rxn:5:194936:223404:228375,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1c(F)ccc(C#N)c1F,VXVUYJJRSSPBOI-UHFFFAOYSA-N
rxn:5:194936:223466:227667,C#Cc1ncc(-c2cn[nH]c2)cc1-c1c(F)ccc(C(C)=O)c1F,UFPVKMHRQWNCBN-UHFFFAOYSA-N
rxn:5:194936:223463:228545,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(CC#N)c1,SLGIHTYUJXZZCP-UHFFFAOYSA-N
rxn:5:194936:223466:228475,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc([N+](=O)[O-])c1F,KBMDVDADLNFBKF-UHFFFAOYSA-N
rxn:5:194936:223464:228475,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc([N+](=O)[O-])c1F,YTISMWQAPQEUAZ-UHFFFAOYSA-N
rxn:5:194936:223469:228475,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc([N+](=O)[O-])c1F,BCZZUOWHKKYACG-UHFFFAOYSA-N
rxn:5:194936:223373:228732,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc(C#N)c1F,DUMUZLKZXKFIJU-UHFFFAOYSA-N
rxn:5:194936:223216:229177,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1c(F)cncc1F,SNWARESLPQJACV-UHFFFAOYSA-N
rxn:5:194936:223216:227780,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1c(F)ccc([N+](=O)[O-])c1F,QBIZIKUPTFCJPX-UHFFFAOYSA-N
rxn:5:194936:223464:227780,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,KSDSYHUWXKMRCR-UHFFFAOYSA-N
rxn:5:194936:223238:229177,C#Cc1ncc(-c2cccc(-c3cn[nH]c3)c2)cc1-c1c(F)cncc1F,VANQDYJLCJXMEZ-UHFFFAOYSA-N
rxn:5:194936:229058:223373,C#Cc1ncc(-c2cccnc2C#N)cc1-c1c(F)ccc2[nH]ncc12,SRFNARLSUAKQIO-UHFFFAOYSA-N
rxn:5:194936:223466:228243,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc(C(C)=O)c1F,CUUMSINQRNNTFV-UHFFFAOYSA-N
rxn:5:194936:223464:226326,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(C2(C#N)CC2)c1F,SCGMOELBLLJHOF-UHFFFAOYSA-N
rxn:5:194936:223468:228475,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc([N+](=O)[O-])c1F,RLESEYAVXVCTFK-UHFFFAOYSA-N
rxn:5:194936:223331:229177,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1c(F)cncc1F,FGBRGAMTVXVISA-UHFFFAOYSA-N
rxn:5:194936:223466:228473,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc([N+](=O)[O-])ccc1F,VODYXFIDGWFVAX-UHFFFAOYSA-N
rxn:5:194936:223469:228545,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc(CC#N)c1,DEYTURWSWPHVBY-UHFFFAOYSA-N
rxn:5:194936:223373:229292,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccoc1C,OMTKHMMTJPSIPY-UHFFFAOYSA-N
rxn:5:194936:229304:228475,C#Cc1ncc(-c2ccncn2)cc1-c1cccc([N+](=O)[O-])c1F,LPQPRUKFAJYNJW-UHFFFAOYSA-N
rxn:5:194936:228514:227780,C#Cc1ncc(-c2cccc(C3CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZRYODQUNBJWGSZ-UHFFFAOYSA-N
rxn:5:194936:223341:229177,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)cncc1F,HTDVATCSAFQDQW-UHFFFAOYSA-N
rxn:5:194936:223232:229177,C#Cc1ncc(-c2cccc(-c3cc[nH]n3)c2)cc1-c1c(F)cncc1F,KJRPKYYXEXNSAR-UHFFFAOYSA-N
rxn:5:194936:226134:223343,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1ccc2c(c1)NC(=O)C2,IRNXYKICANFVTN-UHFFFAOYSA-N
rxn:5:180882:223365:227534,C#Cc1cc(-c2cc3[nH]ncc3cc2F)ccc1-c1c(F)cc(OCC)cc1F,WIILUWAYLPTPBU-UHFFFAOYSA-N
rxn:5:198237:228312:228537,COc1cnc(C#N)cc1-c1cc(C)c(-c2cccc3occc23)cn1,PKIRQTXMFNNCSK-UHFFFAOYSA-N
rxn:5:194936:226134:226405,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1cccc(-c2ccncn2)c1,MBGGDJVRPFKZTH-UHFFFAOYSA-N
rxn:5:194936:226401:228531,C#Cc1ncc(-c2cccc(-c3cnccn3)c2)cc1-c1cccc2c1CCO2,GZFBUGHNZCABAY-UHFFFAOYSA-N
rxn:5:194936:226134:227507,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1cccc(C=C[N+](=O)[O-])c1,WCQYVGANCPDESL-UHFFFAOYSA-N
rxn:5:194936:226134:227150,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1cc(C)c2c(cnn2C)c1,CIIQDAAVGDFUAQ-UHFFFAOYSA-N
rxn:5:194936:229226:228917,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cnc(F)c(OC)c1,PHWUABCXOPBYFE-UHFFFAOYSA-N
rxn:5:194936:229270:228207,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cc(C2CC2)cnc1F,ZDQWIJGPLQUNDH-UHFFFAOYSA-N
rxn:5:194936:229226:228779,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cc(F)ccc1OC,XRVRVJWSAZFBME-UHFFFAOYSA-N
rxn:5:194936:229226:228537,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cccc2occc12,MGVZIMJJFZDBJD-UHFFFAOYSA-N
rxn:5:194936:229331:228207,C#Cc1ncc(-c2cccs2)cc1-c1cc(C2CC2)cnc1F,NOIWRYXHPYKKGH-UHFFFAOYSA-N
rxn:5:194936:227645:228207,C#Cc1ncc(-c2ccc(-c3ccncn3)s2)cc1-c1cc(C2CC2)cnc1F,ASEUKCLKDDZGJQ-UHFFFAOYSA-N
rxn:5:194936:227645:223380,C#Cc1ncc(-c2ccc(-c3ccncn3)s2)cc1-c1ccc2oc(=O)[nH]c2c1,SKXLYMNQMGOORM-UHFFFAOYSA-N
rxn:5:194936:229270:228779,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cc(F)ccc1OC,HYCDTEVGDWJBFE-UHFFFAOYSA-N
rxn:5:194936:229270:226405,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cccc(-c2ccncn2)c1,XLFXBBPVSAHHBG-UHFFFAOYSA-N
rxn:5:194936:228577:229339,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1nccs1,BYNWLHMZUANDGA-UHFFFAOYSA-N
rxn:5:198417:229226:227534,CCOc1cc(F)c(-c2ccnc3cc(-c4ccc(C#N)s4)sc23)c(F)c1,GQOAKKGINROJHJ-UHFFFAOYSA-N
rxn:5:194936:228473:227636,C#Cc1ncc(-c2cc([N+](=O)[O-])ccc2F)cc1-c1ccc(-c2cnccn2)s1,MHQDHABXXFSBHE-UHFFFAOYSA-N
rxn:5:194936:229075:228207,C#Cc1ncc(-c2cc(C)c(C#N)s2)cc1-c1cc(C2CC2)cnc1F,FZLGTRUEQQYGBY-UHFFFAOYSA-N
rxn:5:194936:223463:227780,C#Cc1ncc(-c2ccc[nH]2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,OMSQEWZDTVGADD-UHFFFAOYSA-N
rxn:5:194936:223468:228512,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C#CC)c1,AIHIZYOIPOTDQI-UHFFFAOYSA-N
rxn:5:194936:223300:229177,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1c(F)cncc1F,LUDITVOEODCYCQ-UHFFFAOYSA-N
rxn:5:194936:223404:228883,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C#N)cnc1F,YNBURRNXMSYEQS-UHFFFAOYSA-N
rxn:5:194936:223397:229177,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1c(F)cncc1F,NIZIDFVATOMEGH-UHFFFAOYSA-N
rxn:5:194936:223468:227667,C#Cc1ncc(-c2c[nH]cn2)cc1-c1c(F)ccc(C(C)=O)c1F,HIEADWAEKUTACI-UHFFFAOYSA-N
rxn:5:198435:229009:223456,O=c1ccc(-c2cc(-c3cc(C4CC4)cs3)c3cnoc3c2)n[nH]1,XZODRXCZLXTWNW-UHFFFAOYSA-N
rxn:5:194947:228051:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cccc3c2ncn3C)cc1F,GALYTHABCZEZBD-UHFFFAOYSA-N
rxn:5:194947:229283:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccncc2)cc1F,NWAVMCOWFWOLAQ-UHFFFAOYSA-N
rxn:5:194947:228688:228791,CCOc1cnccc1-c1cccc(C#N)c1-c1ccc(SC)cc1F,ACLYZXMMDHXOKR-UHFFFAOYSA-N
rxn:5:194947:226849:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2C(F)(F)F)c(F)c1,YSYHHLIKPJZPIF-UHFFFAOYSA-N
rxn:5:194947:226931:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2c(C)ccc3ncccc23)cc1F,RSXKKWFCFCDSGT-UHFFFAOYSA-N
rxn:5:194947:226460:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccnc3ccc(OC)nc23)c(F)c1,XBRSXPLSTPFTRB-UHFFFAOYSA-N
rxn:5:194936:223468:226854,C#Cc1ncc(-c2c[nH]cn2)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],IDWIRZNMLSBNOA-UHFFFAOYSA-N
rxn:5:194947:229020:227980,Cc1cc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)cc(C)n1,BEKHUPBTHWTIDP-UHFFFAOYSA-N
rxn:5:194947:228908:227980,COc1cc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c(F)cn1,HPUDXAMSAYBPDY-UHFFFAOYSA-N
rxn:5:194947:227667:228791,CSc1ccc(-c2c(C#N)cccc2-c2c(F)ccc(C(C)=O)c2F)c(F)c1,YMGAQMBTKQBNNS-UHFFFAOYSA-N
rxn:5:194947:228056:228791,CSc1ccc(-c2c(C#N)cccc2-c2cc(C)c3nccn3c2)c(F)c1,QDOYWWRUJFUIDA-UHFFFAOYSA-N
rxn:5:194947:229021:227980,Cc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c1C,NJKUHPPONQZLNY-UHFFFAOYSA-N
rxn:5:194947:229114:227980,Cc1cc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c(F)cn1,WTCKSZMDUNMVFF-UHFFFAOYSA-N
rxn:5:194936:223324:229137,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(F)cccc1F,VDXIHMQHPVOWQX-UHFFFAOYSA-N
rxn:5:194947:228485:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccncc2C(F)(F)F)c(F)c1,URXHBQGAGLMMDF-UHFFFAOYSA-N
rxn:5:194936:223456:225603,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CCC2)c1F,YZSSAKWLTAUTSR-UHFFFAOYSA-N
rxn:5:194947:228684:228419,CCOc1ncccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,KETHOOQVTVVSMK-UHFFFAOYSA-N
rxn:5:194947:227667:227980,CC(=O)c1ccc(F)c(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c1F,BFFQRESHOYXZDE-UHFFFAOYSA-N
rxn:5:194947:228593:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccncc2C2CC2)cc1F,WOPDSXZKMZSXFJ-UHFFFAOYSA-N
rxn:5:194936:223456:228732,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C#N)c1F,XVUSNDAZLLESSA-UHFFFAOYSA-N
rxn:5:194936:223464:228732,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(C#N)c1F,GCTSQHKJYOTPQU-UHFFFAOYSA-N
rxn:5:194936:223464:228403,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(F)c(OC)c1F,CPYOWZWZJUTDKE-UHFFFAOYSA-N
rxn:5:194936:229226:228913,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1ccnc(OC)c1F,KXFWLLHWSSIKLC-UHFFFAOYSA-N
rxn:5:194936:223404:228732,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(C#N)c1F,PCDAEPZMRGACNS-UHFFFAOYSA-N
rxn:5:194936:223320:229191,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(F)ccnc1F,CXUNDWGJWDTJAF-UHFFFAOYSA-N
rxn:5:194936:229270:228778,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cccc(OC)c1F,OMYZOOBAJCPWGC-UHFFFAOYSA-N
rxn:5:194936:229270:228132,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cccc(CC#N)c1F,ADTQUQDAULYOCH-UHFFFAOYSA-N
rxn:5:194936:223404:229292,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccoc1C,ALGLFXSHEUNZCB-UHFFFAOYSA-N
rxn:5:194936:223465:227780,C#Cc1ncc(-c2ccn[nH]2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,IZTUKFRIUABKLR-UHFFFAOYSA-N
rxn:5:194936:223461:227780,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1c(F)ccc([N+](=O)[O-])c1F,IMGDIGISGFUCQM-UHFFFAOYSA-N
rxn:5:194936:228981:227780,C#Cc1ncc(-c2cccc(CC)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,HFIDZWWNBRQODY-UHFFFAOYSA-N
rxn:5:194936:227621:229177,C#Cc1ncc(-c2ccc(-n3ccnc3C)s2)cc1-c1c(F)cncc1F,FFGXWYDOXAHUEN-UHFFFAOYSA-N
rxn:5:194936:223404:229100,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(C)c1F,SXNLGIYTZIDORE-UHFFFAOYSA-N
rxn:5:194936:229226:228403,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1ccc(F)c(OC)c1F,BXGBSUSDYXJAIH-UHFFFAOYSA-N
rxn:5:194936:223404:229099,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1c(C)ccnc1F,MZZKHPNWLLMIJM-UHFFFAOYSA-N
rxn:5:194936:223216:228475,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1cccc([N+](=O)[O-])c1F,CFWPYLIVSDZSKX-UHFFFAOYSA-N
rxn:5:194936:223316:229177,C#Cc1ncc(-c2ccc3[nH]nc(C)c3c2)cc1-c1c(F)cncc1F,NMAXUQFCZXTXOW-UHFFFAOYSA-N
rxn:5:194936:223465:228132,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cccc(CC#N)c1F,XEMKRLJPJRGXAV-UHFFFAOYSA-N
rxn:5:194936:229226:227759,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1c(F)cc(F)c(OC)c1F,UIYSENIIQQSCRQ-UHFFFAOYSA-N
rxn:5:194936:223466:227780,C#Cc1ncc(-c2cn[nH]c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,LJDYRQKVQZORMF-UHFFFAOYSA-N
rxn:5:194936:223404:227780,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,QFABEHISNCWOPK-UHFFFAOYSA-N
rxn:3:61918:39372:74908,CCC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)c(C)s3)nn2)COC1,LEMUIAZLWXROCL-HNNXBMFYSA-N
rxn:3:61930:39372:120387,CSCC[C@H](C(=O)N[C@@H](C)Cc1ccoc1)n1cc(-c2cc(C)c(C)s2)nn1,ZDRDRTBRZZSXST-KBXCAEBGSA-N
rxn:3:61930:1305:86734,CSCC[C@H](C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cc(C)ns2)nn1,MXOHVXHXADCTKT-QGZVFWFLSA-N
rxn:3:61918:1305:133301,CCC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,IMGUADHRBDPXFC-ZDUSSCGKSA-N
rxn:3:54545:39010:85539,CCC1(C(C)NC(=O)c2ncc(C3C(CCn4cc(-c5cncc(C)n5)nn4)C3(F)F)cc2C)CC1,OGHBDVJDZYMVKK-UHFFFAOYSA-N
rxn:3:61918:1305:75023,CCCCC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,RNPAQZQSNDORTL-HNNXBMFYSA-N
rxn:3:61918:1305:94056,CSCC[C@@H](C(=O)NC1(CC2CC2)CC1)n1cc(-c2cc(C)ns2)nn1,BJJRITLMVOAFEV-HNNXBMFYSA-N
rxn:3:61930:1305:75023,CCCCC1(NC(=O)[C@@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,RNPAQZQSNDORTL-OAHLLOKOSA-N
rxn:3:61930:1305:133301,CCC1(NC(=O)[C@@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,IMGUADHRBDPXFC-CYBMUJFWSA-N
rxn:3:61918:1305:80336,CSCC[C@@H](C(=O)NC1(CC2CCC2)CC1)n1cc(-c2cc(C)ns2)nn1,GSCFVGPUDSGKAI-INIZCTEOSA-N
rxn:3:61930:1305:80336,CSCC[C@H](C(=O)NC1(CC2CCC2)CC1)n1cc(-c2cc(C)ns2)nn1,GSCFVGPUDSGKAI-MRXNPFEDSA-N
rxn:3:61918:39372:126770,CSCC[C@@H](C(=O)NC1COCCOC1)n1cc(-c2cc(C)c(C)s2)nn1,KTUMJIGOMOQGKF-INIZCTEOSA-N
rxn:3:61930:39372:126770,CSCC[C@H](C(=O)NC1COCCOC1)n1cc(-c2cc(C)c(C)s2)nn1,KTUMJIGOMOQGKF-MRXNPFEDSA-N
rxn:3:61918:39372:69083,CSCC[C@@H](C(=O)NC(C)C1COC1)n1cc(-c2cc(C)c(C)s2)nn1,CSEXEGSQJDHGAN-INSVYWFGSA-N
rxn:3:61930:39372:70514,CSCC[C@H](C(=O)NC1(C2COC2)CC1)n1cc(-c2cc(C)c(C)s2)nn1,AYJFAUINTDTVTK-MRXNPFEDSA-N
rxn:3:61930:39372:129876,CSCC[C@H](C(=O)NC12COCC(C1)OC2)n1cc(-c2cc(C)c(C)s2)nn1,UWLKYQZOYBXMLF-NLGTXKQRSA-N
rxn:3:61918:39372:110263,CSCC[C@@H](C(=O)N[C@@H](C)C1COC1)n1cc(-c2cc(C)c(C)s2)nn1,CSEXEGSQJDHGAN-LRDDRELGSA-N
rxn:3:61930:39372:110263,CSCC[C@H](C(=O)N[C@@H](C)C1COC1)n1cc(-c2cc(C)c(C)s2)nn1,CSEXEGSQJDHGAN-BLLLJJGKSA-N
rxn:3:61918:39372:74562,CCC(NC(=O)[C@H](CCSC)n1cc(-c2cc(C)c(C)s2)nn1)OC,YSSJZCZXSAYAKJ-LBAUFKAWSA-N
rxn:3:61930:1305:94056,CSCC[C@H](C(=O)NC1(CC2CC2)CC1)n1cc(-c2cc(C)ns2)nn1,BJJRITLMVOAFEV-OAHLLOKOSA-N
rxn:3:61918:39372:122549,CSCC[C@@H](C(=O)N[C@H](C)C1COC1)n1cc(-c2cc(C)c(C)s2)nn1,CSEXEGSQJDHGAN-WBMJQRKESA-N
rxn:3:61930:39372:127434,COC1(CNC(=O)[C@@H](CCSC)n2cc(-c3cc(C)c(C)s3)nn2)COC1,OGNGDEUPQIBSAT-OAHLLOKOSA-N
rxn:3:61918:39372:127434,COC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)c(C)s3)nn2)COC1,OGNGDEUPQIBSAT-HNNXBMFYSA-N
rxn:3:61918:39372:70514,CSCC[C@@H](C(=O)NC1(C2COC2)CC1)n1cc(-c2cc(C)c(C)s2)nn1,AYJFAUINTDTVTK-INIZCTEOSA-N
rxn:3:61918:39372:122257,CSCC[C@@H](C(=O)NC(C)C1CCO1)n1cc(-c2cc(C)c(C)s2)nn1,PVFPOVNSOSCWPX-NRAUKZCXSA-N
rxn:3:53632:6137:67547,CCn1ncc(-c2cn(CCC3C(c4ccc(C(=O)NCC(C)(C)C(C)(C)C)s4)C3(F)F)nn2)c1C1CC1,FOEJVDDDJDDUAZ-UHFFFAOYSA-N
rxn:3:61918:39372:121947,CSCC[C@@H](C(=O)NC1(C2CC2)COC1)n1cc(-c2cc(C)c(C)s2)nn1,VRMGSEBMKXUJDX-INIZCTEOSA-N
rxn:3:61918:39372:113605,CSCC[C@@H](C(=O)NC(C)Cc1ccoc1)n1cc(-c2cc(C)c(C)s2)nn1,ZDRDRTBRZZSXST-IBYPIGCZSA-N
rxn:3:61930:39372:122549,CSCC[C@H](C(=O)N[C@H](C)C1COC1)n1cc(-c2cc(C)c(C)s2)nn1,CSEXEGSQJDHGAN-MLGOLLRUSA-N
rxn:3:61930:39372:113605,CSCC[C@H](C(=O)NC(C)Cc1ccoc1)n1cc(-c2cc(C)c(C)s2)nn1,ZDRDRTBRZZSXST-XPKAQORNSA-N
rxn:3:61918:39372:129876,CSCC[C@@H](C(=O)NC12COCC(C1)OC2)n1cc(-c2cc(C)c(C)s2)nn1,UWLKYQZOYBXMLF-RCDNUKIMSA-N
rxn:3:61930:1305:74875,CSCC[C@H](C(=O)NC1CCCCCC1(F)F)n1cc(-c2cc(C)ns2)nn1,KWDGKSQUUDHSKQ-IURRXHLWSA-N
rxn:3:61918:1305:74875,CSCC[C@@H](C(=O)NC1CCCCCC1(F)F)n1cc(-c2cc(C)ns2)nn1,KWDGKSQUUDHSKQ-LBAUFKAWSA-N
rxn:3:61930:1305:79079,CSCC[C@H](C(=O)NC1(c2cc3ccccc3o2)CC1)n1cc(-c2cc(C)ns2)nn1,UEVWYUOHQVMAMP-QGZVFWFLSA-N
rxn:3:61918:1305:141019,COC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,OAMIJVPABLWUDS-ZDUSSCGKSA-N
rxn:3:61918:1305:69965,CSCC[C@@H](C(=O)NC1(c2ccco2)CC1)n1cc(-c2cc(C)ns2)nn1,YZKMLDCMYPKHSQ-AWEZNQCLSA-N
rxn:3:61930:1305:83784,CSCC[C@H](C(=O)NC1(Cc2ccsc2)COC1)n1cc(-c2cc(C)ns2)nn1,PTHYRZAPPUBYKP-MRXNPFEDSA-N
rxn:3:61918:1305:70519,COCC(C)(NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1)C1CC1,ZKWCDBOOJRVFPR-BUSXIPJBSA-N
rxn:3:61918:1305:138869,COC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CSC1,DAOLWBXRQGDVFL-ZDUSSCGKSA-N
rxn:3:61930:1305:141019,COC1(CNC(=O)[C@@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,OAMIJVPABLWUDS-CYBMUJFWSA-N
rxn:3:61918:1305:136117,CSCC[C@@H](C(=O)NC1CC1(C)C)n1cc(-c2cc(C)ns2)nn1,XAPJWFLPBMKCAU-NBFOIZRFSA-N
rxn:3:61930:1305:140220,CSCC[C@H](C(=O)N[C@@H](C)CSC)n1cc(-c2cc(C)ns2)nn1,XYRHGRNHBORVEZ-WCQYABFASA-N
rxn:3:61930:1305:127809,CSCC[C@H](C(=O)N[C@]12C[C@H]1CCC2(F)F)n1cc(-c2cc(C)ns2)nn1,KBNDTZXFTXQEGB-AXAPSJFSSA-N
rxn:3:61918:1305:111936,CC#CC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)COC1,HKMRMEWSPUJCMC-AWEZNQCLSA-N
rxn:3:61930:1305:130361,CSCC[C@H](C(=O)NC1(c2cccs2)CCC1)n1cc(-c2cc(C)ns2)nn1,DREDNBRJDPTFLP-OAHLLOKOSA-N
rxn:3:61918:1305:110682,CCOCC(C)(C)NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,VCAHAPDIZWQPMV-AWEZNQCLSA-N
rxn:3:61930:1305:83692,CSCC[C@H](C(=O)NC1C2CCCC1CC2)n1cc(-c2cc(C)ns2)nn1,IPZJTIKONINJER-PWSPWJLVSA-N
rxn:3:61918:1305:137874,CSCC[C@@H](C(=O)NOC(C)C1CC1)n1cc(-c2cc(C)ns2)nn1,HYOLECXFFKCSPV-IAXJKZSUSA-N
rxn:3:61930:1305:66449,CSCC[C@H](C(=O)NC1CCSCC1)n1cc(-c2cc(C)ns2)nn1,URQDSPUEUXZXJM-CQSZACIVSA-N
rxn:3:61930:1305:65860,CSCC[C@H](C(=O)NC1(C)CCCC1(F)F)n1cc(-c2cc(C)ns2)nn1,VPZZAGGGZZHGDF-JBZHPUCOSA-N
rxn:3:61918:1305:88729,COCC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,IFHVLDYIUOAHMZ-ZDUSSCGKSA-N
rxn:2:125845:131763,O=c1[nH]nc(NC2CCc3cc(C4CC4)ccc32)[nH]c1=O,LDEGUSMFRXGGGE-UHFFFAOYSA-N
rxn:2:125845:158681,Cc1cccc2[nH]cc(C(CC(C)C)Nc3n[nH]c(=O)c(=O)[nH]3)c12,QHHXRGAHQJAWHJ-UHFFFAOYSA-N
rxn:2:125845:164114,Cc1cc(-c2ccnc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)cs1,OVYNTZVZKPIBEK-UHFFFAOYSA-N
rxn:2:125845:116064,CCc1ccc2c(c1)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,MOAVUIQYXIJWHU-UHFFFAOYSA-N
rxn:2:125845:124762,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,BAUNACDZICEOFJ-UHFFFAOYSA-N
rxn:2:125845:122855,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccs2)s1,IEEHALAFGXZIPD-UHFFFAOYSA-N
rxn:2:111934:112725,S=c1ssc2c1C(NC1(c3cn[nH]c3)CC1)CCC2,YXCOLYSOIRUYAT-UHFFFAOYSA-N
rxn:2:125845:109536,Cc1ccc2c(c1)SCC2Nc1n[nH]c(=O)c(=O)[nH]1,XLUZOQCAUPDXIQ-UHFFFAOYSA-N
rxn:2:125845:130039,CCc1cccc2c1CCC2Nc1n[nH]c(=O)c(=O)[nH]1,QUCOBFQDYKADOU-UHFFFAOYSA-N
rxn:2:81212:116388,CC(=O)c1cc(C#CCSC(C)Nc2nnn[n-]2)cs1,GZZCFQAFHKUUTL-UHFFFAOYSA-N
rxn:2:92749:116388,CC(=O)c1cc(C#CCSC(C)Nc2nnn[nH]2)cs1,LUXRHZLLLVZTDB-UHFFFAOYSA-N
rxn:2:125845:68715,CCc1ccc(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)c(CC)c1,AHHOQJSXPIIMBV-UHFFFAOYSA-N
rxn:2:125845:135854,Cc1csc2sc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c(C)c12,IBIOOLGKAUUEKK-UHFFFAOYSA-N
rxn:2:125845:90726,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2cc[nH]c2)ccn1,AZJHVPGJVMATEY-UHFFFAOYSA-N
rxn:2:125845:74375,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccnc2ccsc12,HVVLBUQUGSHNPO-UHFFFAOYSA-N
rxn:2:125845:108287,COc1ccsc1-c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,HFQCHRJKSQYMLF-UHFFFAOYSA-N
rxn:2:125845:67081,Cc1ccc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)o1,ZXZHZCUSKVBWCV-UHFFFAOYSA-N
rxn:2:125845:106780,CC(F)c1cccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,JIPDMAMNONZICU-UHFFFAOYSA-N
rxn:2:125845:67917,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccnn2C)s1,KVTGDAZYAZJICB-UHFFFAOYSA-N
rxn:2:125845:107159,CSc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,TVVFSTCGJOSWEA-UHFFFAOYSA-N
rxn:2:125845:136634,CCc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,WPLREISNDRGKCN-UHFFFAOYSA-N
rxn:2:125845:90451,COc1ccc2sc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2c1,CMLFQUYBGDPMBG-UHFFFAOYSA-N
rxn:2:125845:76835,O=c1[nH]nc(NC2CCc3c(C4CC4)cccc32)[nH]c1=O,RMAVSOYUZXGJHK-UHFFFAOYSA-N
rxn:2:125845:69533,CC(C)c1ccnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,DQSPQUXDFAYKTN-UHFFFAOYSA-N
rxn:2:122648:112725,CCC1(CNC2CCCc3ssc(=S)c32)N=N1,FBUXCAFDLPBFOS-UHFFFAOYSA-N
rxn:2:88304:115754,CSCC(Nc1ccno1)c1ccc2c(c1)CCCS2,UFLOBYVQTQFKGY-UHFFFAOYSA-N
rxn:2:117969:156124,Cc1csc(-c2cc(NC(C)c3cnc(-c4cccc5[nH]ncc45)s3)[nH]n2)c1,DPTKBICXMKUWGE-UHFFFAOYSA-N
rxn:2:97900:170379,CC(C1CC1)C(Nc1n[nH]c2[nH]ncc12)c1ccc(-c2cccc3[nH]ncc23)cc1,PSAOPKSRDMQXJU-UHFFFAOYSA-N
rxn:2:125845:172618,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2cc3sccc3s2)cs1,HLNQOKPGJFMXTR-UHFFFAOYSA-N
rxn:2:125845:66938,CC(CCc1ccccc1)Nc1n[nH]c(=O)c(=O)[nH]1,GJPMGFXBFUSGPG-UHFFFAOYSA-N
rxn:2:125845:92329,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cnc(SC)cc1C,IZZKEXIPXJUTIQ-UHFFFAOYSA-N
rxn:2:94862:110041,CC(NCc1cc(=O)[nH][nH]1)c1csc(-c2ccsc2)c1,GVNHSMRXDBEPTO-UHFFFAOYSA-N
rxn:2:125845:91511,Cc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)o1,FJMJLIVZOFOYPM-UHFFFAOYSA-N
rxn:2:125845:117115,Cc1ccc2c(c1C)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,FNUSZKDGGPKAKW-UHFFFAOYSA-N
rxn:2:125845:68282,COc1cc(C)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,GQPZPCSQAAUWLO-UHFFFAOYSA-N
rxn:2:70071:112725,C[C@H](NC1CCCc2ssc(=S)c21)c1cnc[nH]1,IISSXUSKOZUBPH-JAMMHHFISA-N
rxn:2:125845:140049,CCc1cccc2c1SCCC2Nc1n[nH]c(=O)c(=O)[nH]1,DILKFKIWRFIRIW-UHFFFAOYSA-N
rxn:2:114213:113963,CC(Nc1c[nH][nH]c1=O)c1cc(-c2cc[nH]c2)cs1,KKMFVBXCLDLSJE-UHFFFAOYSA-N
rxn:2:110360:113963,CC(Nn1c(=O)[nH][nH]c1=O)c1cc(-c2cc[nH]c2)cs1,TVNWCROZLHXIAX-UHFFFAOYSA-N
rxn:2:125845:66156,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(C2CC2)c1,JGURPTGHFOTJCE-UHFFFAOYSA-N
rxn:2:125845:165373,Cc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)sc2c(C)cccc12,XINJJISEQGSWKT-UHFFFAOYSA-N
rxn:2:125845:81912,Cc1ccccc1-c1csc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,HUTKVVDNHQTLRS-UHFFFAOYSA-N
rxn:2:125845:172650,CSc1cccc(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)s2)c1,XODVXBQNHLTNEX-UHFFFAOYSA-N
rxn:2:110360:172841,CC(Nn1c(=O)[nH][nH]c1=O)c1cc(-c2ccc3sccc3c2)cs1,IKWJJOHOIIJNTL-UHFFFAOYSA-N
rxn:2:111568:107408,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1ccc(-c2ccsc2)s1,DLZJPHGYLYABCV-UHFFFAOYSA-N
rxn:2:125845:92027,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2ccco2)c1,AJYDIRYDQVQISN-UHFFFAOYSA-N
rxn:1:60111:31821,N#Cc1ncc(-c2cn(I)nn2)cc1Cl,HMIUBVWMHJNFTC-UHFFFAOYSA-N
rxn:1:62688:39408,NC(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,HDSXGPBVMMTEQP-UHFFFAOYSA-N
rxn:1:49432:18240,ICC1(n2cc(Cn3ncc(C4CC4)c3I)nn2)CCNC1,FLBHUUGANAXPFG-UHFFFAOYSA-N
rxn:1:60111:20555,Nc1c(-c2cn(I)nn2)cnc(Cl)c1I,UJNVFKJTIOHATN-UHFFFAOYSA-N
rxn:1:62555:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccnc4[nH]cc(Cl)c34)nn2)c(I)c1,UDWWXKWJCJQJMA-UHFFFAOYSA-N
rxn:1:61784:6341,O=C(Cl)OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCSC1,IFAMUECNOYHGNP-UHFFFAOYSA-N
rxn:1:41907:6341,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCSC1,SSHDVYBSISVCQJ-UHFFFAOYSA-N
rxn:1:60071:6341,Cc1cc(-n2cc(C3(OC(=O)Cl)CCSC3)nn2)cc(C)c1I,OZVIOXOLKHCXHQ-UHFFFAOYSA-N
rxn:1:61784:6339,O=C(Cl)OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCSCC1,HMQYHCYKIWBARB-UHFFFAOYSA-N
rxn:1:62688:557,N[C@H](CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,HDSXGPBVMMTEQP-ZETCQYMHSA-N
rxn:1:62565:12172,NC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCSC1,ZOTBFVAXWRLYKV-UHFFFAOYSA-N
rxn:1:63757:12172,NC1(c2cn(Cc3ccc(Cl)s3)nn2)CCSC1,BUZPYFYOKMPNBO-UHFFFAOYSA-N
rxn:1:62688:558,N[C@@H](CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,HDSXGPBVMMTEQP-SSDOTTSWSA-N
rxn:1:43719:6350,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCC1,GLVQFOAKQBLDCT-UHFFFAOYSA-N
rxn:1:62688:28683,OC1CNC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,PZPXTPSHXZDGDJ-UHFFFAOYSA-N
rxn:1:62555:25271,O=Cc1cc(I)c(OCc2cn(-c3ccnc4[nH]cc(Cl)c34)nn2)c(I)c1,GHBZMJHDNZPFSM-UHFFFAOYSA-N
rxn:1:45636:6349,O=C(Cl)OC1(c2cn(Cc3cc4ccc(I)cc4nc3Cl)nn2)CCCC1,VCLIOBNIVZPJNZ-UHFFFAOYSA-N
rxn:1:62565:6187,OC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCSC1,YQNPTSRDTCWRFT-UHFFFAOYSA-N
rxn:1:61784:6349,O=C(Cl)OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCC1,GJRXMZYBAJHXNX-UHFFFAOYSA-N
rxn:1:65438:5553,CC(N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,FZIGRQUGPBIWTF-UHFFFAOYSA-N
rxn:1:61784:38945,OC(c1cn(-c2ccc3[nH]nc(I)c3c2)nn1)c1ccccc1Cl,ZHFMJRUQBZNBSJ-UHFFFAOYSA-N
rxn:1:61784:23622,CC(CC=O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,QOPNVYGOHLUGPB-UHFFFAOYSA-N
rxn:1:45646:6349,O=C(Cl)OC1(c2cn(Cc3cc4cc(I)ccc4nc3Cl)nn2)CCCC1,LAVNVSXRANMHHS-UHFFFAOYSA-N
rxn:1:62565:13972,CNC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CC1,SISOXBQOUAIJFM-UHFFFAOYSA-N
rxn:1:61784:5690,Oc1cccc(OC2(c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)CCCC2)c1,STDXZUGCJUNIBC-UHFFFAOYSA-N
rxn:1:62559:6347,Cc1cc(-n2cc(C3(OC(=O)Cl)CCOCC3)nn2)c2c(I)c[nH]c2n1,UAXBIHXRWQFDTD-UHFFFAOYSA-N
rxn:1:60247:6339,Nc1cc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)ccc1F,SGTDUVVOGVJJIT-UHFFFAOYSA-N
rxn:1:61784:5727,CCC(Oc1ccccc1O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,DUNAMZAESRHIPD-UHFFFAOYSA-N
rxn:1:49432:39255,S=C=NCc1cn(C2(CI)CCNC2)nn1,HJTAXHSDZKZJDC-UHFFFAOYSA-N
rxn:1:49433:18240,ICC1(n2cc(Cn3ncc(C4CC4)c3I)nn2)CNC1,OFCMFIZDOOEVCP-UHFFFAOYSA-N
rxn:1:61784:6347,O=C(Cl)OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCOCC1,LQYXIZCQMBITDW-UHFFFAOYSA-N
rxn:1:61784:5148,Cc1ccc(O)c(CC(C)c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,LEDYCORIBZUAQX-UHFFFAOYSA-N
rxn:1:43756:6341,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3F)nn2)CCSC1,CDNWBWPZMXCMIP-UHFFFAOYSA-N
rxn:1:61784:23133,Oc1ccc2[nH]cc(C3(c4cn(-c5ccc6[nH]nc(I)c6c5)nn4)CC3)c2c1,ZYJZCCSYPLCPDG-UHFFFAOYSA-N
rxn:1:62588:12172,NC1(c2cn(C3CCCC3I)nn2)CCSC1,YBPPWBCLEQKPHL-UHFFFAOYSA-N
rxn:1:61784:31792,Clc1ccccc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,OAUNGLQJQADNOB-UHFFFAOYSA-N
rxn:1:62565:11646,O=C(Cl)OCc1cn(-c2ccnc3[nH]cc(I)c23)nn1,LDUXNBKOFUDQKE-UHFFFAOYSA-N
rxn:1:60071:6348,Cc1cc(-n2cc(C3(OC(=O)Cl)CCOC3)nn2)cc(C)c1I,HSIGOCOVVMPCDL-UHFFFAOYSA-N
rxn:1:62688:6349,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,YMEHOBMKDBRJRA-UHFFFAOYSA-N
rxn:1:62688:6548,CNCC(C)(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,MAJJEQXUZZEZCT-UHFFFAOYSA-N
rxn:5:194936:229331:228913,C#Cc1ncc(-c2cccs2)cc1-c1ccnc(OC)c1F,FYLXYNXAHIBACF-UHFFFAOYSA-N
rxn:5:194947:227667:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2c(F)ccc(C(C)=O)c2F)cc1F,PFTAJLBKMMSHJP-UHFFFAOYSA-N
rxn:5:182506:228688:228419,CCOc1cnccc1-c1cccc(C)c1-c1cc(F)c(SC)cc1F,YMLBIOQTIBDMHF-UHFFFAOYSA-N
rxn:5:182506:229107:228419,CSc1cc(F)c(-c2c(C)cccc2-c2c(C)cncc2F)cc1F,KONVWFMUZNKOEU-UHFFFAOYSA-N
rxn:5:194936:229230:228913,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1ccnc(OC)c1F,LPUBGDYDAJOOHZ-UHFFFAOYSA-N
rxn:5:194936:223370:227780,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,PIAYVZKZAWNRFJ-UHFFFAOYSA-N
rxn:5:194936:228584:229177,C#Cc1ncc(-c2ccnc(C3CC3)c2)cc1-c1c(F)cncc1F,IEXVMEKISYHQMQ-UHFFFAOYSA-N
rxn:5:194936:223468:228545,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(CC#N)c1,WSWRMLNDDXFVPI-UHFFFAOYSA-N
rxn:5:194936:228354:229177,C#Cc1ncc(-c2ccc(-n3ccnc3)s2)cc1-c1c(F)cncc1F,YVUOQAUDLMBXFS-UHFFFAOYSA-N
rxn:5:194936:223466:228132,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc(CC#N)c1F,RNIMTIKRLJABTD-UHFFFAOYSA-N
rxn:5:194936:229270:228403,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1ccc(F)c(OC)c1F,GVFCFQNLRPLDFK-UHFFFAOYSA-N
rxn:5:194947:223446:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2)c(F)c1,PQWMXMGELBYYOT-UHFFFAOYSA-N
rxn:5:194936:223324:228243,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cccc(C(C)=O)c1F,MRNGTYHDGDIRRV-UHFFFAOYSA-N
rxn:5:194947:229100:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(F)c1,REFHLUBCZWQKTJ-UHFFFAOYSA-N
rxn:5:194947:228319:227115,COc1nccc(-c2cccc(C#N)c2-c2cc(C)c(C3CC3)cc2F)c1OC,DEPDQZLURIKTMH-UHFFFAOYSA-N
rxn:5:194947:228056:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cc(C)c3nccn3c2)cc1F,VUJFBBZBHIOMEM-UHFFFAOYSA-N
rxn:5:194936:229226:228796,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cc(OC)ccc1F,YMSAJXHTPGHUPR-UHFFFAOYSA-N
rxn:5:194947:228916:228419,COc1cnc(F)cc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,YPQMCKAQRHMZIU-UHFFFAOYSA-N
rxn:5:194947:228764:228430,COc1nccc(-c2cccc(C#N)c2-c2c(F)cc(SC)cc2F)c1C,JGSUEZDJIJYGDG-UHFFFAOYSA-N
rxn:5:194947:228313:228419,COc1ccc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)c(OC)n1,DCBSLSAOAZTAGU-UHFFFAOYSA-N
rxn:5:194947:228764:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(OC)c2C)c(F)c1,YNQYYZZYXOFQLG-UHFFFAOYSA-N
rxn:5:194947:229073:228430,COc1cnccc1-c1cccc(C#N)c1-c1c(F)cc(SC)cc1F,GUKIIMDBULIOJK-UHFFFAOYSA-N
rxn:5:194947:228914:228430,COc1c(-c2cccc(C#N)c2-c2c(F)cc(SC)cc2F)ccnc1F,HHQPGRHNGVQNEI-UHFFFAOYSA-N
rxn:5:194936:228588:229177,C#Cc1ncc(-c2ccnc(C#CC)c2)cc1-c1c(F)cncc1F,NLYVGNAZXHXBFF-UHFFFAOYSA-N
rxn:5:180878:228419:229107,C#Cc1cccc(-c2c(C)cncc2F)c1-c1cc(F)c(SC)cc1F,NMNQSIDLTHKOPR-UHFFFAOYSA-N
rxn:5:194949:228419:226949,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3ccc(C)cc23)cc1F,HBVMFBOKRCDHNY-UHFFFAOYSA-N
rxn:5:194936:229230:228917,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1cnc(F)c(OC)c1,QELNIHWDZCRQLC-UHFFFAOYSA-N
rxn:5:194949:228419:229255,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccncc2F)cc1F,IVQUMVPWICBRIS-UHFFFAOYSA-N
rxn:5:194936:223324:229191,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(F)ccnc1F,QCBLHBGWWGEXCV-UHFFFAOYSA-N
rxn:5:194936:223319:229191,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1c(F)ccnc1F,GLZYWRNFHKCPID-UHFFFAOYSA-N
rxn:5:194947:229001:228419,CCc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,WMIPNWMIOSLJCH-UHFFFAOYSA-N
rxn:5:194949:228419:229177,CSc1cc(F)c(-c2c(C#N)cccc2-c2c(F)cncc2F)cc1F,XPPHEAHKNFFYJZ-UHFFFAOYSA-N
rxn:5:180883:229073:228419,C#Cc1cccc(-c2ccncc2OC)c1-c1cc(F)c(SC)cc1F,LYLWVKLSSODZFT-UHFFFAOYSA-N
rxn:5:194936:223464:227759,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)cc(F)c(OC)c1F,BXVIUQDQHYBWHJ-UHFFFAOYSA-N
rxn:5:182507:228419:229209,CSc1cc(F)c(-c2c(C)cccc2-c2ccncc2C)cc1F,LNBVVVZTNWLPDA-UHFFFAOYSA-N
rxn:5:194936:228711:229291,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(C)cs1,ZNVAVTWOJOJJGE-UHFFFAOYSA-N
rxn:5:194947:229207:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2)cc1F,HXIDVVVJJMTKRV-UHFFFAOYSA-N
rxn:5:180883:228688:228791,C#Cc1cccc(-c2ccncc2OCC)c1-c1ccc(SC)cc1F,BIBSOPXFXAJZHN-UHFFFAOYSA-N
rxn:5:194949:228419:229209,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccncc2C)cc1F,DWYJWLJTGHZCTF-UHFFFAOYSA-N
rxn:5:180878:228419:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1cc(F)c(SC)cc1F,PICIUZHCGYTESQ-UHFFFAOYSA-N
rxn:5:180883:229209:228419,C#Cc1cccc(-c2ccncc2C)c1-c1cc(F)c(SC)cc1F,BSSZFHQHUNLTQC-UHFFFAOYSA-N
rxn:5:194947:229100:227980,Cc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c1F,NTOSDNMUDICKBS-UHFFFAOYSA-N
rxn:5:194936:228711:229287,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1sccc1C,GSIKJINUYWBJBH-UHFFFAOYSA-N
rxn:5:194936:229058:229203,C#Cc1ncc(-c2cccnc2C#N)cc1-c1sccc1CC,YJZJDLBIXMHXMP-UHFFFAOYSA-N
rxn:5:181285:229063:228419,CCc1cccc(-c2ccncc2C#N)c1-c1cc(F)c(SC)cc1F,BSDAOSGIEAAQJL-UHFFFAOYSA-N
rxn:5:181279:228419:229107,CCc1cccc(-c2c(C)cncc2F)c1-c1cc(F)c(SC)cc1F,WLKBQWLUIACYHX-UHFFFAOYSA-N
rxn:5:194949:228419:229107,CSc1cc(F)c(-c2c(C#N)cccc2-c2c(C)cncc2F)cc1F,UZAJXWSWKKDULB-UHFFFAOYSA-N
rxn:5:188409:227447:223456,NOCC#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc(C2CC2)c1F,UHDHCGHRUWBESQ-UHFFFAOYSA-N
rxn:5:180883:223248:228839,C#Cc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(F)cc(C)c1F,MNJPSNBHYJVMFV-UHFFFAOYSA-N
rxn:5:198543:223456:228221,O=c1ccc(-c2cc(-c3cc(F)nc(C4CC4)c3)c3[nH]ccc3c2)n[nH]1,HCUOQSLNXSTPEJ-UHFFFAOYSA-N
rxn:5:194934:226320:228719,C#Cc1nc(-c2cc(C#N)ncc2C)ccc1-c1cc(C2(C#N)CC2)ccc1F,WGYFMJGHNQVRRE-UHFFFAOYSA-N
rxn:5:195304:228204:223248,COc1cc(-c2cc(C)cc(C#N)c2F)c(-c2cnc3[nH]c(=O)ccc3c2)cn1,DLVROTAZWMOUJL-UHFFFAOYSA-N
rxn:5:197565:223456:227031,CCc1cc2cc(-c3ccc(=O)[nH]n3)ccc2nc1-c1ccc(C2CC2)cc1C#N,RHCOTPWWMCJBJL-UHFFFAOYSA-N
rxn:5:198245:223248:226826,Cc1cc(-c2ccnc(C)c2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,XEZMSRFLWHUDOZ-UHFFFAOYSA-N
rxn:5:180875:227401:223248,C#Cc1ccc(-c2cccc(-c3cnco3)c2)c(-c2cnc3[nH]c(=O)ccc3c2)c1,XQKBIGNFFNUYBN-UHFFFAOYSA-N
rxn:5:194934:227107:223443,C#Cc1nc(-c2ccc(NC)nc2)ccc1-c1cc(C)cc(C2CC2)c1F,YWFACFHBBCHSCU-UHFFFAOYSA-N
rxn:5:199082:223456:227115,Cc1cc(-c2nc3cc(-c4ccc(=O)[nH]n4)ccc3cc2C)c(F)cc1C1CC1,WKILKBWOAZMOCC-UHFFFAOYSA-N
rxn:5:188409:227107:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#CCON)c(F)c(C2CC2)c1,DLCSMEIZXLTKNM-UHFFFAOYSA-N
rxn:5:198750:228585:223456,O=c1ccc(-c2cccc3cc(-c4cnccc4C4CC4)cnc23)n[nH]1,UTMBKEUVQRVFJM-UHFFFAOYSA-N
rxn:5:182653:227980:223456,O=c1ccc(-c2cccc3c(-c4ccc(C5CC5)cc4F)coc23)n[nH]1,MABRRAKZPCHAGU-UHFFFAOYSA-N
rxn:5:194934:227107:223424,C#Cc1nc(-c2ccc(C=NO)cc2)ccc1-c1cc(C)cc(C2CC2)c1F,OCSVSFQRFCWZSV-UHFFFAOYSA-N
rxn:5:198418:223456:226329,N#CC1(c2ccc(-c3noc4c(-c5ccc(=O)[nH]n5)cccc34)cc2F)CC1,VJRNDZUVOQQIDF-UHFFFAOYSA-N
rxn:5:182636:223456:223112,CC(C)c1ccc2[nH]ncc2c1-c1ccc(-c2ccc(=O)[nH]n2)c2occc12,MOEQGQMBTFOOLB-UHFFFAOYSA-N
rxn:5:195299:226135:223456,COc1cc(-c2cc(C3CC3)c(C#N)cc2C)cnc1-c1ccc(=O)[nH]n1,VYBKETMNDAKVBN-UHFFFAOYSA-N
rxn:5:199061:228625:223456,CCc1ccc(-c2c(C)ccc3c(-c4ccc(=O)[nH]n4)nccc23)c(F)c1,JYPILMRWILCDIT-UHFFFAOYSA-N
rxn:5:180876:223456:225787,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(Cc2cccc(F)c2)c1,IFHUQEMSHCDFIO-UHFFFAOYSA-N
rxn:5:194934:223424:227525,C#Cc1nc(-c2cc(C(F)F)ncc2CC)ccc1-c1ccc(C=NO)cc1,VTBBSIUANZDTNE-UHFFFAOYSA-N
rxn:1:62688:31786,NC(CCO)c1cn(-c2cc(I)cc(I)c2I)nn1,OGAHGCWZMNRGCM-UHFFFAOYSA-N
rxn:1:62688:1085,NNC(=O)CCc1cn(-c2cc(I)cc(I)c2I)nn1,DWJQRIDWMIYXHO-UHFFFAOYSA-N
rxn:1:43741:22442,Cc1cnn(Cc2cccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)c2)c1I,WACBWNNAJXRHPN-UHFFFAOYSA-N
rxn:1:43741:2168,CNC1(C(=O)c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)CCCC1,JFNCREKYMJXHFS-UHFFFAOYSA-N
rxn:1:43741:12057,NCCc1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,XBFOXVVAYJPRRG-UHFFFAOYSA-N
rxn:1:60111:24182,NCCC(Cc1cn(I)nn1)C(F)(F)F,HJFILRLYFKGAEF-UHFFFAOYSA-N
rxn:1:50325:23379,NNC(=O)c1ccc(C2C(Cn3cc(CCCS)nn3)C2(F)F)s1,HNSBRMRSJREGAM-UHFFFAOYSA-N
rxn:1:43741:18335,COc1cc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1-n1cc(C)c(I)n1,UZXVYXXFYUMDTR-UHFFFAOYSA-N
rxn:1:43741:22259,CCc1cnoc1-c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,HTIOPRXNALPALJ-UHFFFAOYSA-N
rxn:1:43741:5553,CC(N)c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,ZVQFLQFPRGFELY-UHFFFAOYSA-N
rxn:1:61784:271,Fc1ccccc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,QIIPGUZYZZQRRC-UHFFFAOYSA-N
rxn:1:62688:12172,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCSC1,BKKCKSGJJUVPIC-UHFFFAOYSA-N
rxn:1:45657:6349,O=C(Cl)OC1(c2cn(Cc3cc4c(I)cccc4nc3Cl)nn2)CCCC1,SRTKRCAEVSQKMM-UHFFFAOYSA-N
rxn:1:62688:2238,NC(C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1)C1CCC1,RHILKZBZNREZAO-UHFFFAOYSA-N
rxn:1:65438:12172,NC1(c2cn(Cc3ccc(I)c(Cl)c3)nn2)CCSC1,PTFVWSCJRNMPQM-UHFFFAOYSA-N
rxn:1:43741:38410,NC1(c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)CC1,ADCOLPKQQDWWLG-UHFFFAOYSA-N
rxn:1:40406:1674,Oc1cc(F)c(F)cc1C=CCn1cc(-c2ccc(I)o2)nn1,MGHGAWOXGUDUGP-UHFFFAOYSA-N
rxn:1:45954:39921,Cc1cc(C=CCCn2cc(-c3ccc(I)nn3)nn2)cc(N)c1N,OLLOAKJWGWLYLB-UHFFFAOYSA-N
rxn:1:43741:24175,Clc1nc(Cl)c2c(C#CCn3cc([C@@H]4CNC[C@@H]4C4CC4)nn3)c[nH]c2n1,HKYIVOBMYYYZKF-CHWSQXEVSA-N
rxn:1:60111:37899,NCc1sccc1-c1cn(I)nn1,BNMRXOWCAVJQEX-UHFFFAOYSA-N
rxn:1:43741:846,Clc1nc(Cl)c2c(C#CCn3cc(Cn4cc(I)cn4)nn3)c[nH]c2n1,OCEIFAOMYXJFOK-UHFFFAOYSA-N
rxn:1:50931:23379,Nc1ncc([N+](=O)[O-])cc1C1C(Cn2cc(CCCS)nn2)C1(F)F,SXMLIBVVZSXSMF-UHFFFAOYSA-N
rxn:1:43741:39700,Nc1ccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c(Cl)c1,VIXKAODSEMPMQC-UHFFFAOYSA-N
rxn:1:58934:23379,Cc1cccc(S(=O)(=O)n2cc(CCCS)nn2)c1,ICZNPKVKUKPRES-UHFFFAOYSA-N
rxn:1:43741:16879,Clc1nc(Cl)c2c(C#CCn3cc(-c4cnn(C5CCCSC5)c4C4CCCC4)nn3)c[nH]c2n1,ZTATZDMPHTUBRM-UHFFFAOYSA-N
rxn:1:60111:23806,In1cc(C2(n3cncn3)CC2)nn1,RUWFCBYPSKGMHA-UHFFFAOYSA-N
rxn:1:43741:6052,CCCn1ncc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1OC,FAPVKRYBWVITBI-UHFFFAOYSA-N
rxn:1:43741:17948,FC(F)c1cc(I)n(-c2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)n1,DFDWZSXJQWTZQZ-UHFFFAOYSA-N
rxn:1:43741:28639,NC1CCc2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc21,ISRJBTSZOOWIOE-UHFFFAOYSA-N
rxn:1:43741:1179,Cn1cccc1-c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,BZYPFKNPNMGWFO-UHFFFAOYSA-N
rxn:1:43741:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc21,YAVAUPLZMUPDNX-UHFFFAOYSA-N
rxn:1:42304:5190,CCCC(Cc1cn(CC#Cc2c(Cl)cncc2Cl)nn1)c1cc(Cl)ccc1Cl,DVLDIXHABMYSGQ-UHFFFAOYSA-N
rxn:1:43741:39676,O=S(=O)(CCCl)Nc1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,RUMFYVCZNYWMRS-UHFFFAOYSA-N
rxn:1:52992:39921,Nc1c(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)cc(Cl)cc1[N+](=O)[O-],AJJBECZDRIWCMA-UHFFFAOYSA-N
rxn:1:42304:22923,Clc1cncc(Cl)c1C#CCn1cc(-c2cncc(-n3nc(C4CNC4)c(I)c3I)c2)nn1,GRABTOHNJRIAKK-UHFFFAOYSA-N
rxn:1:61784:39085,O=Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KXCGNJZYXDJSDS-UHFFFAOYSA-N
rxn:1:45646:6339,O=C(Cl)OC1(c2cn(Cc3cc4cc(I)ccc4nc3Cl)nn2)CCSCC1,AIHXNXULCIJRCQ-UHFFFAOYSA-N
rxn:1:43756:6349,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3F)nn2)CCCC1,GFAQSIOHDWLJNT-UHFFFAOYSA-N
rxn:1:59238:1674,Cc1cc(CCCCn2cc(-c3ccc(I)o3)nn2)c(Cl)cc1N,BHXFEKRHDLVBJI-UHFFFAOYSA-N
rxn:1:62565:31108,CC(O)C1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CC1,GHQZAYWJJNYNNF-UHFFFAOYSA-N
rxn:1:42358:6341,NCc1cccc(-n2cc(C3(OC(=O)Cl)CCSC3)nn2)c1,YGTLWBWVAFPZOB-UHFFFAOYSA-N
rxn:1:42029:23891,COC[C@H]1CNC[C@H]1c1cn(-c2ccc(C)c(I)c2)nn1,SFGBKYHDOZARRD-DGCLKSJQSA-N
rxn:1:62688:28663,CC(C)(CCN)c1cn(-c2cc(I)cc(I)c2I)nn1,FIEHWDZIUAUCOK-UHFFFAOYSA-N
rxn:1:61784:5724,CCC(Oc1cccc(O)c1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,PVDRMEBYVSLMST-UHFFFAOYSA-N
rxn:1:48736:1674,Nc1ccc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c(F)c1,YSOMRGSXSDFOAX-UHFFFAOYSA-N
rxn:1:62688:2058,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,MJMISNQVBCGKTE-UHFFFAOYSA-N
rxn:1:61784:270,Ic1ccccc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,GDBFANCBOHREDR-UHFFFAOYSA-N
rxn:1:61784:2800,Oc1c(F)cccc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,ABDVMOOUWDZLIQ-UHFFFAOYSA-N
rxn:1:61784:5175,CC(Cc1ccc(N)cc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,OTZCANYGUDAJRU-UHFFFAOYSA-N
rxn:1:61754:22693,CCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(Cl)c1I,FYXWDSZDZVDYTB-KBPBESRZSA-N
rxn:1:61784:11962,OC(c1cn(-c2ccc3[nH]nc(I)c3c2)nn1)c1ccccc1F,TWBKYKIXOKBRJF-UHFFFAOYSA-N
rxn:1:48926:1674,Nc1cc(F)c(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c(F)c1,BAFPJGUREKMDOO-UHFFFAOYSA-N
rxn:1:42029:6349,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCCC3)nn2)cc1I,OWACDNRNCWLPBJ-UHFFFAOYSA-N
rxn:1:61784:28668,CC(C=O)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WYUMCASBNGGUJX-UHFFFAOYSA-N
rxn:1:62688:11716,CC(C)(CN)CCc1cn(-c2cc(I)cc(I)c2I)nn1,UFHKUFVJKUFLGC-UHFFFAOYSA-N
rxn:1:61799:28393,NCC(CC1CC1)c1cn(-c2cc(F)ccc2I)nn1,OHLJNZCADXGUDI-UHFFFAOYSA-N
rxn:1:41907:23200,NCC(c1cn(-c2ccc(I)cc2Cl)nn1)C1CC1,PWSNAFJEIJGUNA-UHFFFAOYSA-N
rxn:1:41918:23200,NCC(c1cn(-c2ccc(Cl)cc2I)nn1)C1CC1,RJNSOODIEJRBND-UHFFFAOYSA-N
rxn:1:41907:23825,Clc1cc(I)ccc1-n1cc(C2(n3ccnc3)CC2)nn1,ZVXRZDQYFQLBQV-UHFFFAOYSA-N
rxn:1:43719:23835,NC[C@@H]1CC[C@@H]1c1cn(-c2ccc(Cl)c(I)c2)nn1,DIMZQZAZEQHMHZ-WPRPVWTQSA-N
rxn:1:41723:6348,O=C(Cl)OC1(c2cn(-c3ccc(F)cc3I)nn2)CCOC1,WVSNSPNBYMHJHZ-UHFFFAOYSA-N
rxn:1:41723:23200,NCC(c1cn(-c2ccc(F)cc2I)nn1)C1CC1,UMUAVORZCNMFKF-UHFFFAOYSA-N
rxn:1:62688:2190,CNCC(C)c1cn(-c2cc(I)cc(I)c2I)nn1,BNWNMLGXYSSESV-UHFFFAOYSA-N
rxn:1:61799:2124,CC(C)C(CN)c1cn(-c2cc(F)ccc2I)nn1,XZHWZIDZIXBXMI-UHFFFAOYSA-N
rxn:1:43719:23826,Clc1ccc(-n2cc(C3(n4ccnc4)CCC3)nn2)cc1I,ZNJMDLABAASZGA-UHFFFAOYSA-N
rxn:1:43719:28393,NCC(CC1CC1)c1cn(-c2ccc(Cl)c(I)c2)nn1,ADEIBDBPMJPJCL-UHFFFAOYSA-N
rxn:1:65513:23835,NC[C@@H]1CC[C@@H]1c1cn(-c2ccc(I)cc2)nn1,PVXYEFQBHICWAV-CABZTGNLSA-N
rxn:1:62688:23228,N[C@@H](c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCC1,AWYLKEYAPUZGSJ-CYBMUJFWSA-N
rxn:1:41918:7307,NCC(Cc1cn(-c2ccc(Cl)cc2I)nn1)C1CC1,NHUPLWZSXUHSTG-UHFFFAOYSA-N
rxn:1:43719:23838,NC[C@@H]1CC[C@H]1c1cn(-c2ccc(Cl)c(I)c2)nn1,DIMZQZAZEQHMHZ-WCBMZHEXSA-N
rxn:1:42029:28393,Cc1ccc(-n2cc(C(CN)CC3CC3)nn2)cc1I,XWSFYSZGYUEIBV-UHFFFAOYSA-N
rxn:1:65013:23838,NC[C@@H]1CC[C@H]1c1cn(-c2cccc(I)c2)nn1,KLHCKRSGLMBASG-JOYOIKCWSA-N
rxn:1:43697:28397,NC(CC1CCCC1)c1cn(-c2cc(Cl)ccc2I)nn1,CTQVLJCPGXFOQS-UHFFFAOYSA-N
rxn:1:65013:23200,NCC(c1cn(-c2cccc(I)c2)nn1)C1CC1,FYXDDWOCIJEULY-UHFFFAOYSA-N
rxn:1:62688:12152,NC[C@@H]1C[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,JHKLNKFLVLYNKT-POYBYMJQSA-N
rxn:1:41918:6341,O=C(Cl)OC1(c2cn(-c3ccc(Cl)cc3I)nn2)CCSC1,UIULKHLDMJJAGY-UHFFFAOYSA-N
rxn:1:65438:39742,ON=Cc1cn(Cc2ccc(I)c(Cl)c2)nn1,LQQNHKOUGMAZMV-UHFFFAOYSA-N
rxn:1:43741:39850,NC(c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1)c1ccco1,AWTAXVCVHRMFNW-UHFFFAOYSA-N
rxn:1:61564:23379,SCCCc1cn(Cc2ccc3ncsc3c2)nn1,FMKYFBOGVKLEHF-UHFFFAOYSA-N
rxn:1:43741:37940,CN(Cc1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1)c1ccccc1Cl,BFYVDUJZJMUUHY-UHFFFAOYSA-N
rxn:1:49432:94,CC1OCCC1c1cn(C2(CI)CCNC2)nn1,BGWXZVLCSPBKQJ-UHFFFAOYSA-N
rxn:1:43741:5582,Clc1nc(Cl)c2c(C#CCn3cc(C4(Oc5cccc(I)c5)CCCC4)nn3)c[nH]c2n1,XODQRPMLSNYVQO-UHFFFAOYSA-N
rxn:1:43741:32728,F[C@]12CCC[C@]1(c1cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn1)CNC2,NHOSMAZQOBEDTR-MSOLQXFVSA-N
rxn:1:42304:1570,ON=Cc1cc(I)c(OCc2cn(CC#Cc3c(Cl)cncc3Cl)nn2)c(I)c1,ZMSBAXZGYPPDBG-UHFFFAOYSA-N
rxn:1:60111:26753,O=C1CC(c2cn(I)nn2)CN1c1cc(Cl)c(Cl)c(Cl)c1,HDJRWGMVYRUAQD-UHFFFAOYSA-N
rxn:1:43740:13971,CCC(CN)c1cn(-c2ccc(Cl)c(C)c2)nn1,FKOKOSTZPMJUCB-UHFFFAOYSA-N
rxn:1:43719:11739,CC(CCN)c1cn(-c2ccc(Cl)c(I)c2)nn1,NYXNLYRWQUFLRT-UHFFFAOYSA-N
rxn:1:43719:2099,CC(c1cn(-c2ccc(Cl)c(I)c2)nn1)C1CCC1,OIDJRUFZTSCNIQ-UHFFFAOYSA-N
rxn:1:42029:11740,Cc1ccc(-n2cc(C(C)CN)nn2)cc1I,HGMYJINRSRRJQO-UHFFFAOYSA-N
rxn:1:41918:28397,NC(CC1CCCC1)c1cn(-c2ccc(Cl)cc2I)nn1,PXKUEGCJKLREJG-UHFFFAOYSA-N
rxn:1:42029:11739,Cc1ccc(-n2cc(C(C)CCN)nn2)cc1I,NTTLYQVCINBPFV-UHFFFAOYSA-N
rxn:1:41918:13971,CCC(CN)c1cn(-c2ccc(Cl)cc2I)nn1,BOZBKSQUVXUENE-UHFFFAOYSA-N
rxn:1:43719:39850,NC(c1cn(-c2ccc(Cl)c(I)c2)nn1)c1ccco1,JYTAOAHKSZXSSZ-UHFFFAOYSA-N
rxn:1:43719:13971,CCC(CN)c1cn(-c2ccc(Cl)c(I)c2)nn1,QOGUYKYTUPLHRN-UHFFFAOYSA-N
rxn:1:43719:595,CC(C)(OC(=O)Cl)c1cn(-c2ccc(Cl)c(I)c2)nn1,XZGLTNHGLYIEPH-UHFFFAOYSA-N
rxn:1:43719:3729,COC(C)C(N)c1cn(-c2ccc(Cl)c(I)c2)nn1,CKXHYICRUYWHGF-UHFFFAOYSA-N
rxn:1:49432:2125,CC(c1cn(C2(CI)CCNC2)nn1)C1CCCC1,MJZZNHKMLTWJBX-UHFFFAOYSA-N
rxn:1:41723:2228,NC(c1cn(-c2ccc(F)cc2I)nn1)C1CCC1,CVSDVXQEMVGUIX-UHFFFAOYSA-N
rxn:1:65513:6349,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3)nn2)CCCC1,VHEAMKSFMKZOBR-UHFFFAOYSA-N
rxn:1:41918:28393,NCC(CC1CC1)c1cn(-c2ccc(Cl)cc2I)nn1,NEOLJUOZMNGION-UHFFFAOYSA-N
rxn:1:43719:31854,CO[C@@H](C)[C@H](N)c1cn(-c2ccc(Cl)c(I)c2)nn1,CKXHYICRUYWHGF-MADCSZMMSA-N
rxn:1:41918:2228,NC(c1cn(-c2ccc(Cl)cc2I)nn1)C1CCC1,ZDNMQCQKGKPQFX-UHFFFAOYSA-N
rxn:1:61799:23200,NCC(c1cn(-c2cc(F)ccc2I)nn1)C1CC1,BZCRBXKJFZUQIG-UHFFFAOYSA-N
rxn:1:41918:6350,O=C(Cl)OC1(c2cn(-c3ccc(Cl)cc3I)nn2)CCC1,NDHSEAAVOUFKJW-UHFFFAOYSA-N
rxn:1:42029:7279,CC[C@H](N)c1cn(-c2ccc(C)c(I)c2)nn1,YOIFHDRVBZXCHR-NSHDSACASA-N
rxn:1:43719:8611,COC(=O)C(O)(c1cn(-c2ccc(Cl)c(I)c2)nn1)C(F)(F)F,IXFWLXJVDPUMEI-UHFFFAOYSA-N
rxn:1:43719:6348,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCOC1,ATMJVOMQMKNPNT-UHFFFAOYSA-N
rxn:1:65013:28663,CC(C)(CCN)c1cn(-c2cccc(I)c2)nn1,OBQIBPQKMWSFBT-UHFFFAOYSA-N
rxn:1:61784:1685,CC(=O)C(C#N)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,SGONMQAPLDFMMW-UHFFFAOYSA-N
rxn:1:40432:6339,Nc1ccc(Cl)c(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)c1,LYHIEYXSKQUWNF-UHFFFAOYSA-N
rxn:1:42029:6339,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)cc1I,VNHDYWCIOWOUMH-UHFFFAOYSA-N
rxn:1:62688:23837,N[C@@H]1CC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,TVDGPASMFOKFHW-VXNVDRBHSA-N
rxn:1:62688:23834,N[C@@H]1CC[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,TVDGPASMFOKFHW-IONNQARKSA-N
rxn:1:61784:38561,O=Cc1cccn1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WWAFHTPHOXLGFR-UHFFFAOYSA-N
rxn:1:62555:6339,O=C(Cl)OC1(c2cn(-c3ccnc4[nH]cc(Cl)c34)nn2)CCSCC1,PIKUHUPZSNCKLI-UHFFFAOYSA-N
rxn:1:43741:23379,SCCCc1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,OEOJTURDSHUGES-UHFFFAOYSA-N
rxn:1:61784:7177,Nc1cccn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1=O,PCQQEMNZNBMJCR-UHFFFAOYSA-N
rxn:1:61784:1587,CCN(CCO)C1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCCC1,MMMXFEYPTCALMO-UHFFFAOYSA-N
rxn:1:45636:6347,O=C(Cl)OC1(c2cn(Cc3cc4ccc(I)cc4nc3Cl)nn2)CCOCC1,ARRSZVGKLZRNET-UHFFFAOYSA-N
rxn:1:43741:24035,CCc1cc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1N,FNJOTDLAJJYCOZ-UHFFFAOYSA-N
rxn:1:40149:23379,Nc1cccc(Cl)c1C=CCn1cc(CCCS)nn1,LNWZBEDDTNIZGI-UHFFFAOYSA-N
rxn:1:49432:479,FC(F)(F)C(F)(F)C(F)(c1cn(C2(CI)CCNC2)nn1)C(F)(F)F,CTCOZIYMNNEJIZ-UHFFFAOYSA-N
rxn:1:43741:16626,CCCc1c(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cnn1-c1ccc(C)cc1O,ILHSPVHBXSGHJY-UHFFFAOYSA-N
rxn:1:52409:39921,NC(=S)c1cccc(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)c1,LRTNOGCSGYOOAH-UHFFFAOYSA-N
rxn:1:42961:24039,O=Cc1c(F)ccc(C#CCn2cc(CCCCCI)nn2)c1F,PMUKQALCLSBYHE-UHFFFAOYSA-N
rxn:1:43741:15032,O=c1cc(I)n(-c2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)[nH]1,GPGGAHGOGCCOQP-UHFFFAOYSA-N
rxn:1:43741:26755,Nc1cc(Cl)c(N2CC(c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)CC2=O)c(Cl)c1,XVMWMKPZPHLJKO-UHFFFAOYSA-N
rxn:1:43741:22265,CC(C)Cc1cnoc1-c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,YPMHYOACQHSHKX-UHFFFAOYSA-N
rxn:1:42961:37759,O=Cc1c(F)ccc(C#CCn2cc(-c3cc(Cl)ncc3O)nn2)c1F,NHLFGVKOZUTPTE-UHFFFAOYSA-N
rxn:1:43741:32306,Clc1cc(I)n(Cc2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)n1,VBGOPJNUOLTYHR-UHFFFAOYSA-N
rxn:1:40143:23379,Nc1cc(C=CCn2cc(CCCS)nn2)ccc1Cl,SIFAECVHWMZPEG-UHFFFAOYSA-N
rxn:1:43741:7120,CNC[C@H]1C[C@H]1c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,WOWIEZXNUXOPOU-GHMZBOCLSA-N
rxn:1:56060:39921,Ic1ccc(-c2cn(CC3CC3c3ccnc4ccccc34)nn2)nn1,CNCWVMIETRJJQG-UHFFFAOYSA-N
rxn:1:43741:5997,Clc1nc(Cl)c2c(C#CCn3cc(Cn4ccc(I)n4)nn3)c[nH]c2n1,ZARMHQKWCAVEIM-UHFFFAOYSA-N
rxn:1:43741:3180,Oc1ccc(C2(c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)CC2)cc1,RLHXOYDEPVYAAP-UHFFFAOYSA-N
rxn:1:43741:19096,Fc1ccc(I)c(Cn2nccc2-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,GOAGFOHCBAMTLH-UHFFFAOYSA-N
rxn:1:43741:38154,Cc1cc(O)c(I)c(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,JSFFQANUZZSRAO-UHFFFAOYSA-N
rxn:1:40406:15036,COc1cc(-c2cn(CC=Cc3cc(F)c(F)cc3O)nn2)ccc1-n1[nH]c(=O)cc1I,BLAIRCYMNOTMGT-UHFFFAOYSA-N
rxn:1:43741:38456,CC(C)(c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1)n1cccc1,UUYBKSOIDZAMEE-UHFFFAOYSA-N
rxn:1:43740:6349,Cc1cc(-n2cc(C3(OC(=O)Cl)CCCC3)nn2)ccc1Cl,WIAMHVKMDVJHKN-UHFFFAOYSA-N
rxn:1:59871:6349,O=C(Cl)OC1(c2cn(-c3c(F)cc(I)cc3F)nn2)CCCC1,UNCAURUUTAUNMC-UHFFFAOYSA-N
rxn:1:59985:1394,OC1(c2cn([C@@H]3CC[C@H]3I)nn2)CSC1,COEQLAHKAJLTLN-RNFRBKRXSA-N
rxn:1:62688:3715,CCOC(=O)C(O)(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,UXEMLJSXSGCAOS-UHFFFAOYSA-N
rxn:1:61549:6349,O=C(Cl)OC1(c2cn(-c3ccc4ncsc4c3)nn2)CCCC1,DXGQEHDBMGOULD-UHFFFAOYSA-N
rxn:1:62565:6339,O=C(Cl)OC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCSCC1,OHWGWRWYNMBTRS-UHFFFAOYSA-N
rxn:1:61784:39742,ON=Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KBOPPLNVZDSOTJ-UHFFFAOYSA-N
rxn:1:61784:660,SCCCCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,UNUWPXOVVUWHSD-UHFFFAOYSA-N
rxn:1:61784:32693,O=C(c1cn(-c2ccc3[nH]nc(I)c3c2)nn1)c1ccccc1O,FLKLXVNYDYGSMI-UHFFFAOYSA-N
rxn:1:61784:35125,CC(C)(N=C=O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,LXKGZIVUKXVHPJ-UHFFFAOYSA-N
rxn:1:62688:6348,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,ONHKTSHEEWGTFP-UHFFFAOYSA-N
rxn:1:61784:3181,Clc1cccc(Cl)c1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HHSNVKNUJJCYJY-UHFFFAOYSA-N
rxn:1:43719:12172,NC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCSC1,QSOKIBKMTLBNSN-UHFFFAOYSA-N
rxn:1:62688:23891,COC[C@H]1CNC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,ACSZDCJUJKRVSF-PSASIEDQSA-N
rxn:1:61784:6348,O=C(Cl)OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCOC1,CCKYKNPAEWDKBB-UHFFFAOYSA-N
rxn:1:62565:25271,O=Cc1cc(I)c(OCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(I)c1,HEZQDRJLTRNYIP-UHFFFAOYSA-N
rxn:1:62565:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(I)c1,URGLMIKDCZQEDL-UHFFFAOYSA-N
rxn:1:62688:23883,OC[C@H]1CNC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,UNBPULGKSINGJU-VXNVDRBHSA-N
rxn:1:61784:31107,CC(=O)C1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC1,VFMLQWJHZVOARW-UHFFFAOYSA-N
rxn:1:61784:5691,CC(C)(Oc1ccccc1C=O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,UYJQEYCUCKUKPP-UHFFFAOYSA-N
rxn:1:60111:23567,Nc1c(-c2cn(I)nn2)sc2c(I)cncc12,MAYYZAAWPYNFHJ-UHFFFAOYSA-N
rxn:1:41557:6341,Cc1cnc(F)cc1C=CCn1cc(C2(OC(=O)Cl)CCSC2)nn1,JHUPLQQWQJZCJP-UHFFFAOYSA-N
rxn:1:62578:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccnc4[nH]ccc34)nn2)c(I)c1,XDZPTVKPSSSOHK-UHFFFAOYSA-N
rxn:1:61784:23132,Cn1cc(C2(c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)CC2)c2c(O)cccc21,MBFFINNINIHEFZ-UHFFFAOYSA-N
rxn:1:61784:5717,CCC(Oc1ccccc1C=O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,SSZZRVLYLBMNRK-UHFFFAOYSA-N
rxn:1:60111:31896,Ic1cnccc1-c1cn(I)nn1,ICWRFWMMUHVCRQ-UHFFFAOYSA-N
rxn:1:43741:1570,ON=Cc1cc(I)c(OCc2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c(I)c1,OPLLIRWCCSUBKY-UHFFFAOYSA-N
rxn:1:61753:22862,CCCc1nn(-c2cncc(-c3cn(C4COCC4(F)F)nn3)c2)c(I)c1I,ZJBRJOUASHCAGS-UHFFFAOYSA-N
rxn:1:61753:22861,CCCc1nn(-c2cncc(-c3cn(C4COCC4(F)F)nn3)c2)c(I)c1Cl,QUMPGMXKHVRRGU-UHFFFAOYSA-N
rxn:1:62688:28401,COC(CN)c1cn(-c2cc(I)cc(I)c2I)nn1,WEGJZJYGEDSFID-UHFFFAOYSA-N
rxn:1:45646:6347,O=C(Cl)OC1(c2cn(Cc3cc4cc(I)ccc4nc3Cl)nn2)CCOCC1,MDAHNMCKSGVCGY-UHFFFAOYSA-N
rxn:1:61784:23328,O=C(Cl)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KMXDIKGLRIJIIJ-UHFFFAOYSA-N
rxn:1:64596:12172,NC1(c2cn(Cc3ccccc3I)nn2)CCSC1,LZXZHBGGHXCGPD-UHFFFAOYSA-N
rxn:1:61549:6339,O=C(Cl)OC1(c2cn(-c3ccc4ncsc4c3)nn2)CCSCC1,COGWEUJZRHQFBK-UHFFFAOYSA-N
rxn:1:45504:6349,O=C(Cl)OC1(c2cn(Cc3cc4ccc(Cl)cc4nc3Cl)nn2)CCCC1,SWQPUUUJPIFQEZ-UHFFFAOYSA-N
rxn:1:45636:6339,O=C(Cl)OC1(c2cn(Cc3cc4ccc(I)cc4nc3Cl)nn2)CCSCC1,RYSVFDREOGYILD-UHFFFAOYSA-N
rxn:1:61784:3661,Ic1n[nH]c2ccc(-n3cc(C4CCO4)nn3)cc12,SNVWFMULRNZMNK-UHFFFAOYSA-N
rxn:1:61784:23620,CC(CCI)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,RVDZBVIOOGZTSB-UHFFFAOYSA-N
rxn:1:60246:6339,Nc1cc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)c(F)cc1F,OEFGPQYVYVEYOC-UHFFFAOYSA-N
rxn:1:61784:31536,C[C@@]1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCCC1=O,LMUBQGJDQNPFLU-INIZCTEOSA-N
rxn:1:43719:28663,CC(C)(CCN)c1cn(-c2ccc(Cl)c(I)c2)nn1,LXTAJEVHTBNPKC-UHFFFAOYSA-N
rxn:1:49163:6349,O=C(Cl)OC1(c2cn(-c3cc(CCl)cnc3Cl)nn2)CCCC1,GVNUUWSKIKKFJD-UHFFFAOYSA-N
rxn:1:61784:286,Oc1cccnc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,AEBDNDHCKYRKAD-UHFFFAOYSA-N
rxn:1:60111:5570,CC(C)(Oc1ccccc1I)c1cn(I)nn1,SERIWQUFBDPFNA-UHFFFAOYSA-N
rxn:1:62688:7442,CC(CN)(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,RPMQKXFQLRFQTE-UHFFFAOYSA-N
rxn:1:62688:2120,NC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)CC1CC1,IUPUFDQCRQHPKL-UHFFFAOYSA-N
rxn:1:40179:6339,O=C(Cl)OC1(c2cn(CC=Cc3c(Cl)cncc3Cl)nn2)CCSCC1,CZTPXBVJKZKSCU-UHFFFAOYSA-N
rxn:1:61784:39481,ICCOCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HOSBEDWIFYKVJM-UHFFFAOYSA-N
rxn:1:49433:23620,CC(CCI)c1cn(C2(CI)CNC2)nn1,VZVHQNZZAAZPRK-UHFFFAOYSA-N
rxn:1:59871:6341,O=C(Cl)OC1(c2cn(-c3c(F)cc(I)cc3F)nn2)CCSC1,KQUXFHIQEIAXRB-UHFFFAOYSA-N
rxn:1:42018:6339,Cc1ccc(I)cc1-n1cc(C2(OC(=O)Cl)CCSCC2)nn1,KWBNEMPTSFAFFG-UHFFFAOYSA-N
rxn:1:62565:28417,CC(I)Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,CSDWZYMPQQODPY-UHFFFAOYSA-N
rxn:1:61784:1995,CC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)OCCO1,ALUKJBYWNGJXKU-UHFFFAOYSA-N
rxn:1:61784:2180,CSCC(N)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,DEUCORRCHBLLRZ-UHFFFAOYSA-N
rxn:1:42304:6339,O=C(Cl)OC1(c2cn(CC#Cc3c(Cl)cncc3Cl)nn2)CCSCC1,NSFBGZYJUGGNKM-UHFFFAOYSA-N
rxn:1:62688:31723,COC1CC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,QRBAYGNXZAYMEH-UHFFFAOYSA-N
rxn:1:41907:6350,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCC1,DHXUSPGDPNBPFL-UHFFFAOYSA-N
rxn:1:45202:5191,CCC(Cc1cn(C2=C(Cl)C(=O)N(CC)C2O)nn1)c1cc(C)c(C)cc1Cl,KORFCYVMRBEPQA-UHFFFAOYSA-N
rxn:1:61784:32724,O[C@@H](c1cccc(F)c1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,FLXZERKMMQEHSV-HNNXBMFYSA-N
rxn:1:62688:7269,O=C1N[C@H](c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,NSKPWBNURPLYGQ-QMMMGPOBSA-N
rxn:1:43719:3715,CCOC(=O)C(O)(c1cn(-c2ccc(Cl)c(I)c2)nn1)C(F)(F)F,UUFCODFHDSOLJI-UHFFFAOYSA-N
rxn:1:49433:18235,CCc1cnn(Cc2cn(C3(CI)CNC3)nn2)c1Cl,FDFRBQJJVMYZSZ-UHFFFAOYSA-N
rxn:1:62565:3414,NC1(Cc2cn(-c3ccnc4[nH]cc(I)c34)nn2)CC1,ILBHRTJJRZMPPS-UHFFFAOYSA-N
rxn:1:62688:1915,OCC1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,BZXBGKCPSOUUBT-UHFFFAOYSA-N
rxn:1:61784:11725,Ic1n[nH]c2ccc(-n3cc(C4CCCO4)nn3)cc12,MYWAMZTYIWKAEW-UHFFFAOYSA-N
rxn:1:62565:8703,COC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCC1,RVMMIYKGBDNQDP-UHFFFAOYSA-N
rxn:1:61784:12227,CCCC(C)(N)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,MHAFRPOYVPAMTF-UHFFFAOYSA-N
rxn:1:61784:3152,Oc1ccc(F)cc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,UMBBRWHSWOAMTD-UHFFFAOYSA-N
rxn:1:49433:846,ICC1(n2cc(Cn3cc(I)cn3)nn2)CNC1,COTFJRMUJXXASO-UHFFFAOYSA-N
rxn:1:43719:23819,Clc1ccc(-n2cc(C3(n4ccnn4)CCSCC3)nn2)cc1I,LFYHMSAUZOKNAN-UHFFFAOYSA-N
rxn:1:62565:2252,CC(C)(C)C1CCC(N)(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CC1,SVCLRRBSXFLSOW-UHFFFAOYSA-N
rxn:1:65013:12172,NC1(c2cn(-c3cccc(I)c3)nn2)CCSC1,TUPMRDMOQOXFRR-UHFFFAOYSA-N
rxn:1:61784:32083,C=C1CC(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,VYQFKPZZZLMTOS-UHFFFAOYSA-N
rxn:1:42304:3402,OC1(c2cn(CC#Cc3c(Cl)cncc3Cl)nn2)CCC12CCCC2,SKHZPRDBTZSZHL-UHFFFAOYSA-N
rxn:1:43756:6348,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3F)nn2)CCOC1,WWGXGJIAZKNSQG-UHFFFAOYSA-N
rxn:1:60111:31526,Ic1cc(I)cc(-c2cn(I)nn2)c1,HAMLXDJHCVGWBT-UHFFFAOYSA-N
rxn:5:181285:228319:228419,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)cc1F,VYEZPSDDNCZRDS-UHFFFAOYSA-N
rxn:5:198685:226436:223456,Cc1cc(-c2cscn2)cc(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c1,LJFBFTPVYFBFQS-UHFFFAOYSA-N
rxn:5:179550:229239:223248,CSc1ccsc1-c1c(OC(C)C)cccc1-c1cnc2[nH]c(=O)ccc2c1,ZKJFALSIBSJONX-UHFFFAOYSA-N
rxn:5:181279:229239:223248,CCc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1sccc1SC,VZPNUBXKTQBHKK-UHFFFAOYSA-N
rxn:5:194934:227936:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(SC2CC2)c1,AVPHKQOLPXVKRG-UHFFFAOYSA-N
rxn:5:198636:227936:223456,O=c1ccc(-c2cc3cccc(-c4cccc(SC5CC5)c4)c3cn2)n[nH]1,FOSDLODQSRAPDQ-UHFFFAOYSA-N
rxn:5:195799:229239:223248,CSc1ccsc1-c1c(C2CC2)ccnc1-c1cnc2[nH]c(=O)ccc2c1,DEFSDXDOYYDPML-UHFFFAOYSA-N
rxn:5:194934:229013:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1sccc1C1CC1,IUFLSCAHHRBAGN-UHFFFAOYSA-N
rxn:5:197126:223243:223456,COc1cc2sc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc2[nH]ncc2cc1OC,TUSVMSWPELOBTJ-UHFFFAOYSA-N
rxn:5:198657:228002:223456,O=c1ccc(-c2cccc3c(-c4sccc4C4CCCC4)ccnc23)n[nH]1,OKVXGHWBWKRBMD-UHFFFAOYSA-N
rxn:5:194934:228623:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1sccc1C1CCC1,QVPICTCQYSZYRJ-UHFFFAOYSA-N
rxn:5:194934:228002:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1sccc1C1CCCC1,VMGAXAMSXCEUKY-UHFFFAOYSA-N
rxn:5:180876:223456:229009,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cs1,PYGKLYDSQIEAJH-UHFFFAOYSA-N
rxn:5:198442:228002:223456,O=c1ccc(-c2cc3sc(-c4sccc4C4CCCC4)cc3cn2)n[nH]1,PEFWYTMTKWVEAV-UHFFFAOYSA-N
rxn:5:195331:223243:223456,COc1cc2cn[nH]c2cc1-c1cnc(-c2ccc(=O)[nH]n2)cc1SC,ZACHKOUGYSFGBJ-UHFFFAOYSA-N
rxn:5:188409:229239:223456,CSc1ccsc1-c1cc(-c2ccc(=O)[nH]n2)ccc1C#CCON,AKRJVHPLUBPVFB-UHFFFAOYSA-N
rxn:5:194934:228779:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC,CVNOWBHCUJMIED-UHFFFAOYSA-N
rxn:5:181432:229238:223248,CSc1sccc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1C1CC1,ZQFCQCIJKZBAFH-UHFFFAOYSA-N
rxn:5:194934:226436:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(-c2cscn2)c1,UNSNFAXCVIAZHW-UHFFFAOYSA-N
rxn:5:196404:223456:229235,COc1ccsc1-c1cccc(-c2cncc(-c3ccc(=O)[nH]n3)c2)c1,ZGHMAANFTHZJLY-UHFFFAOYSA-N
rxn:5:196677:223456:225841,Cc1cn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)cn1,CGODZZYUGCERGX-UHFFFAOYSA-N
rxn:5:194936:223456:228475,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc([N+](=O)[O-])c1F,XUVFDMCLNOSHLI-UHFFFAOYSA-N
rxn:5:194947:226849:227980,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c1C(F)(F)F,QRNFJMSTAUMBBN-UHFFFAOYSA-N
rxn:5:194936:223375:227780,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,RXYHBIOGLGTAKE-UHFFFAOYSA-N
rxn:5:194936:229058:228732,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cccc(C#N)c1F,XPETYACJERNVMS-UHFFFAOYSA-N
rxn:5:194936:229226:228908,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cc(OC)ncc1F,ICMUNARBIJTCHW-UHFFFAOYSA-N
rxn:5:181432:228419:229209,CSc1cc(F)c(-c2c(-c3ccncc3C)cccc2C2CC2)cc1F,HAZSDHIOYVLKJQ-UHFFFAOYSA-N
rxn:5:194947:229021:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2C)cc1F,UXHMYTWBQGBMJE-UHFFFAOYSA-N
rxn:5:194936:229226:228922,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1c(OC)ccnc1F,GWTCIZYKRWDMEU-UHFFFAOYSA-N
rxn:5:194936:229227:227780,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,CTDPXSMCXWTGDT-UHFFFAOYSA-N
rxn:5:194947:229114:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cc(C)ncc2F)cc1F,YWJDHODHJOWWDX-UHFFFAOYSA-N
rxn:5:194936:229226:228412,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cc(OC)c(F)cc1F,CXZNOHAGTDQTDR-UHFFFAOYSA-N
rxn:5:194936:223463:228403,C#Cc1ncc(-c2ccc[nH]2)cc1-c1ccc(F)c(OC)c1F,UMCCQVVNNVUOHT-UHFFFAOYSA-N
rxn:5:194936:223468:226456,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2ccccc2F)s1,FJKIRQAGZIPXBR-UHFFFAOYSA-N
rxn:5:194936:223335:229177,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1c(F)cncc1F,WRUGESAKICLOPN-UHFFFAOYSA-N
rxn:5:194936:229227:228917,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1cnc(F)c(OC)c1,WJLWVGMITNJTDL-UHFFFAOYSA-N
rxn:5:194936:223460:226326,C#Cc1ncc(-c2c[nH]c(C)n2)cc1-c1cccc(C2(C#N)CC2)c1F,OYDSNXFMZRMUJE-UHFFFAOYSA-N
rxn:5:194936:227989:229177,C#Cc1ncc(-c2cc(C#CC)ccc2F)cc1-c1c(F)cncc1F,NPIKUDYXNZPSPQ-UHFFFAOYSA-N
rxn:5:194936:227383:229177,C#Cc1ncc(-c2cccc(-n3ccnc3)c2)cc1-c1c(F)cncc1F,ABCQFKXPXPMGBU-UHFFFAOYSA-N
rxn:5:194947:227201:227980,N#Cc1cccc(-c2ccnc3ccc(F)cc23)c1-c1ccc(C2CC2)cc1F,KJDHLLMTNREQQG-UHFFFAOYSA-N
rxn:5:194936:223464:228468,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc([N+](=O)[O-])c1C,KNGJHBFXCUTGLF-UHFFFAOYSA-N
rxn:5:194947:228046:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,DQHZDTMYJHSOKC-UHFFFAOYSA-N
rxn:5:194936:223463:228778,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(OC)c1F,NYTCVMMZSDDGGJ-UHFFFAOYSA-N
rxn:5:194936:223468:228132,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(CC#N)c1F,OIUHULAMDLXKSD-UHFFFAOYSA-N
rxn:5:194936:223468:228403,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(F)c(OC)c1F,VPTGNHMDMHVPDN-UHFFFAOYSA-N
rxn:5:194936:223456:227780,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,RZXMUWJCRQZEMZ-UHFFFAOYSA-N
rxn:5:194947:229021:228430,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2C)c(F)c1,MFLHAMLBVJLMGB-UHFFFAOYSA-N
rxn:5:194936:229299:227780,C#Cc1ncc(-c2ccn(C)n2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,BERJVDJTZMBNHM-UHFFFAOYSA-N
rxn:5:194936:223469:226854,C#Cc1ncc(-c2cc[nH]n2)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],PHNDJYLTXBBSPM-UHFFFAOYSA-N
rxn:5:194936:227618:229177,C#Cc1ncc(-c2ccc(-n3cnc(C)c3)s2)cc1-c1c(F)cncc1F,YKEQUXUDVBBHAX-UHFFFAOYSA-N
rxn:5:194936:223373:228475,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc([N+](=O)[O-])c1F,JKCMIJXUDYGMFH-UHFFFAOYSA-N
rxn:5:194936:223216:223373,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1c(F)ccc2[nH]ncc12,ALIFGHSVMLYNIO-UHFFFAOYSA-N
rxn:5:194936:223463:228732,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(C#N)c1F,NRQYIEPRQYIMAR-UHFFFAOYSA-N
rxn:5:194936:223463:226326,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(C2(C#N)CC2)c1F,RNJZOQXVAQIZCF-UHFFFAOYSA-N
rxn:5:194936:223464:229004,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccccc1SC,IEMDNCJMKMPZRL-UHFFFAOYSA-N
rxn:5:194936:223466:226854,C#Cc1ncc(-c2cn[nH]c2)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],BSUXFDCNLHXNRK-UHFFFAOYSA-N
rxn:5:194947:227969:228430,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2C2CC2)c(F)c1,SORXLOPXRSGYKC-UHFFFAOYSA-N
rxn:5:194936:223466:227795,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,BTPDBNZZEIIECM-UHFFFAOYSA-N
rxn:5:194947:229073:227980,COc1cnccc1-c1cccc(C#N)c1-c1ccc(C2CC2)cc1F,VWUUVTBHIKDJTH-UHFFFAOYSA-N
rxn:5:194947:228040:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3ccncc23)cc1F,OYLDWKKKXXLREF-UHFFFAOYSA-N
rxn:5:194947:229207:227980,Cc1cc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)ccn1,WPQKJXDMXPGQCI-UHFFFAOYSA-N
rxn:5:194936:223464:223435,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(C(=O)OC)[nH]1,JGOHGOJVKLHROS-UHFFFAOYSA-N
rxn:5:194936:227401:228778,C#Cc1ncc(-c2cccc(-c3cnco3)c2)cc1-c1cccc(OC)c1F,ZLJUOCXYCOICHF-UHFFFAOYSA-N
rxn:5:194936:228032:228475,C#Cc1ncc(-c2cnc3cccnc3c2)cc1-c1cccc([N+](=O)[O-])c1F,SMZOCQOCUNYGHY-UHFFFAOYSA-N
rxn:5:194936:223331:223248,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cnc2[nH]c(=O)ccc2c1,ZDCNDVBSNZYDSJ-UHFFFAOYSA-N
rxn:5:194936:223464:223408,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc2cn[nH]c12,NFAZFSJADIVPRF-UHFFFAOYSA-N
rxn:5:194936:223464:223404,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc2[nH]ncc12,PEXWGQWFBYSBLX-UHFFFAOYSA-N
rxn:5:194936:223469:226405,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc(-c2ccncn2)c1,MRGMHBSASKNRSR-UHFFFAOYSA-N
rxn:5:194936:223464:223394,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc2cc[nH]c12,RVEFLDVDAIZGOA-UHFFFAOYSA-N
rxn:5:182641:223456:223243,COc1cc2cn[nH]c2cc1-c1ccc2c(-c3ccc(=O)[nH]n3)coc2c1,SJDHLKILZWLAEY-UHFFFAOYSA-N
rxn:5:198400:227037:223456,N#Cc1ccc(C2CC2)c(-c2ccc3oc(-c4ccc(=O)[nH]n4)nc3c2)c1,WJWIKOQVHZMARS-UHFFFAOYSA-N
rxn:5:195525:226331:223375,CCc1cc(-c2cc(F)cc3[nH]ncc23)ncc1-c1ccc(C2(C#N)CC2)cc1F,GXDFCMWIUUBDFO-UHFFFAOYSA-N
rxn:5:194934:227035:223315,C#Cc1nc(-c2c(C)ccc3[nH]ncc23)ccc1-c1cc(C#N)cc(C2CC2)c1,YPFGGQVEKRNZSP-UHFFFAOYSA-N
rxn:5:198543:223456:227283,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)cc(C2CC2)n1,PIAGRLFXSCKEPM-UHFFFAOYSA-N
rxn:5:195077:223248:227982,COc1cc(C)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])c1C,NQYWDLJIPXGWQU-UHFFFAOYSA-N
rxn:5:181740:223456:228334,CCOc1cnc(F)c(-c2cccc(-c3cccc(-c4ccc(=O)[nH]n4)c3)c2)c1,CKWKRNHNPWXCKX-UHFFFAOYSA-N
rxn:5:182636:223369:228714,Cc1cc(C#N)ncc1-c1ccc(-c2cc(F)c3cn[nH]c3c2)c2occc12,LYSSEYFZLSJCSE-UHFFFAOYSA-N
rxn:5:197566:223456:228511,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C2CC2)cc1,SIAHNQNAOGMICX-UHFFFAOYSA-N
rxn:5:198435:223395:223248,O=c1ccc2cc(-c3cc(-c4cccc5[nH]ccc45)c4cnoc4c3)cnc2[nH]1,SUEZNSDBQLKDDX-UHFFFAOYSA-N
rxn:5:196417:223456:223338,O=c1ccc(-c2ccc(-c3cccc(-c4cc(F)cc5[nH]ccc45)c3)nc2)n[nH]1,ASNWRYBIJATPOU-UHFFFAOYSA-N
rxn:5:196788:228271:223456,COc1cc(C)c(-c2cnc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)cc1F,OWNTYENWXLUJPG-UHFFFAOYSA-N
rxn:5:198435:227816:223248,CCCc1ccc(-c2cc(-c3cnc4[nH]c(=O)ccc4c3)cc3oncc23)c(C)c1,UCNSINXDGKKONM-UHFFFAOYSA-N
rxn:5:180882:228653:223248,C#Cc1cc(-c2cnn3c2CCCC3)ccc1-c1cnc2[nH]c(=O)ccc2c1,NVJVOMRNRBTEAI-UHFFFAOYSA-N
rxn:5:195077:223248:227831,CCc1c(C)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])cc1C,LYYWRLZELDYPTI-UHFFFAOYSA-N
rxn:5:198430:228130:223248,N#CCc1ccc(-c2cc(-c3cnc4[nH]c(=O)ccc4c3)cc3ncoc23)c(F)c1,WMEHGLQUJOPPKV-UHFFFAOYSA-N
rxn:5:194934:227107:223404,C#Cc1nc(-c2cccc3[nH]ncc23)ccc1-c1cc(C)cc(C2CC2)c1F,RJBPZNFESAESCD-UHFFFAOYSA-N
rxn:5:196417:227401:223456,O=c1ccc(-c2cccc(-c3ccc(-c4cccc(-c5cnco5)c4)cn3)c2)n[nH]1,DLDMHXGPBUOQMO-UHFFFAOYSA-N
rxn:5:195525:228161:223375,CCOc1ccc(-c2cnc(-c3cc(F)cc4[nH]ncc34)cc2CC)c(F)c1,MKOCAJSMALQZOV-UHFFFAOYSA-N
rxn:5:188409:227988:223456,NOCC#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2CC2)c1F,ZDBRVMPJCRTIDQ-UHFFFAOYSA-N
rxn:5:194936:223331:227636,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1ccc(-c2cnccn2)s1,PATBKSUMBYRKBE-UHFFFAOYSA-N
rxn:5:194936:223331:225853,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1ccc(-n2ccnc2C)cc1F,MAMGKIOLYOIYME-UHFFFAOYSA-N
rxn:5:194936:229270:228545,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cccc(CC#N)c1,LFJRSKRYHVKLDA-UHFFFAOYSA-N
rxn:5:194936:223331:229230,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cc(C#N)cs1,KMSRMQFLHFHGRM-UHFFFAOYSA-N
rxn:5:194936:223469:228207,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(C2CC2)cnc1F,VIHNAMFKPSITDX-UHFFFAOYSA-N
rxn:5:194936:229075:229177,C#Cc1ncc(-c2cc(C)c(C#N)s2)cc1-c1c(F)cncc1F,GUVDVHYBXUKSOI-UHFFFAOYSA-N
rxn:5:194936:229331:228475,C#Cc1ncc(-c2cccs2)cc1-c1cccc([N+](=O)[O-])c1F,GXUMUFAEJSQBQK-UHFFFAOYSA-N
rxn:5:194936:223469:228531,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc2c1CCO2,PDNICTBGVOEIER-UHFFFAOYSA-N
rxn:5:194936:226971:228475,C#Cc1ncc(-c2ccc3c(c2)CCCOC3)cc1-c1cccc([N+](=O)[O-])c1F,FRBZKTQJAWQALB-UHFFFAOYSA-N
rxn:5:194936:223331:223377,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cnc2c(c1)CC(=O)N2,MTGQAFIQAIIDFM-UHFFFAOYSA-N
rxn:5:194936:226648:229177,C#Cc1ncc(-c2cccc(-c3noc(C)n3)c2)cc1-c1c(F)cncc1F,VTNYVNJBNKSSDM-UHFFFAOYSA-N
rxn:5:194936:227645:228475,C#Cc1ncc(-c2ccc(-c3ccncn3)s2)cc1-c1cccc([N+](=O)[O-])c1F,MGTXFTIGUMQLHT-UHFFFAOYSA-N
rxn:5:194936:223469:227100,C#Cc1ncc(-c2cc[nH]n2)cc1-c1c(C)cc(C2CC2)cc1F,ZREACOCJFDXFPI-UHFFFAOYSA-N
rxn:5:194936:229331:228545,C#Cc1ncc(-c2cccs2)cc1-c1cccc(CC#N)c1,KCOPFGBCTYFUQF-UHFFFAOYSA-N
rxn:5:194936:229270:227392,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cncc(-n2cccc2)c1,NDOZUEUJQITDJH-UHFFFAOYSA-N
rxn:5:194936:223325:228545,C#Cc1ncc(-c2cccc3[nH]nc(C)c23)cc1-c1cccc(CC#N)c1,ZIDXWNQYDXZLFW-UHFFFAOYSA-N
rxn:5:198417:229226:228475,N#Cc1ccc(-c2cc3nccc(-c4cccc([N+](=O)[O-])c4F)c3s2)s1,HSSZYAARNNUDNH-UHFFFAOYSA-N
rxn:5:191946:223469:227636,CC(=O)c1cc([N+](=O)[O-])c(-c2cc[nH]n2)cc1-c1ccc(-c2cnccn2)s1,KBQIOAMBRFVEHV-UHFFFAOYSA-N
rxn:5:198417:223331:225853,Cc1nccn1-c1ccc(-c2ccnc3cc(-c4cc(F)c5[nH]ccc5c4)sc23)c(F)c1,HTYXCINYFKZZJJ-UHFFFAOYSA-N
rxn:5:198417:223365:228475,O=[N+]([O-])c1cccc(-c2ccnc3cc(-c4cc5[nH]ncc5cc4F)sc23)c1F,CSQXGYMMCOZJQH-UHFFFAOYSA-N
rxn:5:194936:223468:229003,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(OC)c1,YEXKFOLMVSGHHE-UHFFFAOYSA-N
rxn:5:194947:228046:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1F,XXQWWJIWQIYMKL-UHFFFAOYSA-N
rxn:5:194947:229073:228419,COc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,PPWLUMIZQJPQNT-UHFFFAOYSA-N
rxn:5:194947:229100:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(F)c1,QNJSPGCAIIGQLK-UHFFFAOYSA-N
rxn:5:194936:223468:228133,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(F)c(CC#N)c1,AZRNANHXECGPTR-UHFFFAOYSA-N
rxn:5:194947:228046:228430,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,DWBSNVIHGAEGOR-UHFFFAOYSA-N
rxn:5:194936:223468:223238,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2cn[nH]c2)c1,WAIPVRHJSRQEDW-UHFFFAOYSA-N
rxn:5:194947:228319:228791,COc1nccc(-c2cccc(C#N)c2-c2ccc(SC)cc2F)c1OC,GSKNOQLQWMXRKX-UHFFFAOYSA-N
rxn:5:194947:228913:227980,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c1F,JVJREFQXAIZBGB-UHFFFAOYSA-N
rxn:5:194947:228913:228419,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)c1F,KBDFFZXPBNRCTI-UHFFFAOYSA-N
rxn:5:194936:223464:227795,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,WBDLOFTYJVORFK-UHFFFAOYSA-N
rxn:5:194947:229224:228419,CCn1nccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,BNEGHKGVNSDRMF-UHFFFAOYSA-N
rxn:5:194947:229224:228805,CCn1nccc1-c1cccc(C#N)c1-c1cccc(SC)c1F,OXSTUZSMTWQIAT-UHFFFAOYSA-N
rxn:5:194936:223449:227780,C#Cc1ncc(-c2cc(=O)[nH]cc2F)cc1-c1c(F)ccc([N+](=O)[O-])c1F,IJKNPHPDRSIHSB-UHFFFAOYSA-N
rxn:5:194947:229063:227980,N#Cc1cnccc1-c1cccc(C#N)c1-c1ccc(C2CC2)cc1F,VYNOIFKQCNYAQJ-UHFFFAOYSA-N
rxn:5:194936:223468:228131,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)cc(CC#N)c1,ONJWVYXBOOYZBF-UHFFFAOYSA-N
rxn:5:194936:223375:228475,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cccc([N+](=O)[O-])c1F,RNTIBYPRFIGEEF-UHFFFAOYSA-N
rxn:5:195918:228694:223456,CCN(C)c1csc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c1,QWZRWFMXQSDMMX-UHFFFAOYSA-N
rxn:5:198636:229012:223456,CC(C)c1ccsc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,MSOOTWJJCJQYID-UHFFFAOYSA-N
rxn:5:194936:223456:227142,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2cc(OC)ccc2s1,IHIKFBXKDCQONR-UHFFFAOYSA-N
rxn:5:195464:229012:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2sccc2C(C)C)c1,YUCMRFPMPRZCKY-UHFFFAOYSA-N
rxn:5:193151:229239:223248,CSc1ccsc1-c1c(CN2CCCC2)cccc1-c1cnc2[nH]c(=O)ccc2c1,AGQPYVUWZGMAFH-UHFFFAOYSA-N
rxn:5:197126:229016:223456,COc1cc2sc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccsc1C1CC1,NQUBOYYYVJBNBL-UHFFFAOYSA-N
rxn:5:198636:228567:223456,CCC(C)c1sccc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,AZHIEUXIQOAXMW-UHFFFAOYSA-N
rxn:5:195331:223324:223456,CSc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C)c2cn[nH]c2c1,DGKUNJZZPIXTJO-UHFFFAOYSA-N
rxn:5:198629:228002:223456,O=c1ccc(-c2ncc(-c3sccc3C3CCCC3)c3ccccc23)n[nH]1,XOAPOFGUOGANAJ-UHFFFAOYSA-N
rxn:5:181432:228332:223248,COc1cc(SC)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2C2CC2)cn1,IUZWFVYZSONOAD-UHFFFAOYSA-N
rxn:5:188957:227670:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(C(C)(F)F)c1,SMTYGLRIPDPUBM-UHFFFAOYSA-N
rxn:5:198402:228002:223456,O=c1ccc(-c2nc3ccc(-c4sccc4C4CCCC4)cc3s2)n[nH]1,HJNBHHPBEIAHPF-UHFFFAOYSA-N
rxn:5:198670:229239:223324,CSc1ccsc1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,FYHLXYGIFMWWPB-UHFFFAOYSA-N
rxn:5:195918:227840:223456,Cc1cccc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c1C1CC1,FXOQFNXURYHRCH-UHFFFAOYSA-N
rxn:5:196350:223456:229239,CSc1ccsc1-c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccn2)c1,SSWBQOANOVCICR-UHFFFAOYSA-N
rxn:5:180881:228623:223324,C#Cc1c(-c2cc(C)c3cn[nH]c3c2)cccc1-c1sccc1C1CCC1,BQMIUBJTSIEYBJ-UHFFFAOYSA-N
rxn:5:179881:223456:229239,CSc1ccsc1-c1cccc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)c1,NAPIEYJYYWYIRM-UHFFFAOYSA-N
rxn:5:198670:229016:223324,Cc1cc(-c2cccc3c(-c4ccsc4C4CC4)cncc23)cc2[nH]ncc12,WOSGPGJYNCYCNI-UHFFFAOYSA-N
rxn:5:182899:229239:223248,CSc1ccsc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc2c1CCC2,OFBAKJZJGNUIPD-UHFFFAOYSA-N
rxn:5:195464:229239:223319,CSc1ccsc1-c1cc(C)cc(-c2cc(C)c3[nH]ncc3c2)c1C#N,GILBXOUBBAQQJQ-UHFFFAOYSA-N
rxn:5:194936:223461:228923,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1c(SC)ccnc1F,YDPSGPICJWXREV-UHFFFAOYSA-N
rxn:5:194936:223373:227780,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,XYRXOPQQHCVOSA-UHFFFAOYSA-N
rxn:5:194936:223415:227780,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,OQEMOKVCGBJUIJ-UHFFFAOYSA-N
rxn:5:194936:223404:229125,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(C)c1F,VFDMQYCSBBDDGL-UHFFFAOYSA-N
rxn:5:194936:229226:228778,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cccc(OC)c1F,JAUFUYKKULIGTF-UHFFFAOYSA-N
rxn:5:194947:228546:228419,CCCc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,DALAIBYVIJPGAC-UHFFFAOYSA-N
rxn:5:194936:223465:228473,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cc([N+](=O)[O-])ccc1F,RHPZSTUXTAQFRJ-UHFFFAOYSA-N
rxn:5:194936:227647:229177,C#Cc1ncc(-c2ccnc(-c3cscn3)c2)cc1-c1c(F)cncc1F,YGSIIALDHPWJOM-UHFFFAOYSA-N
rxn:5:194936:223214:229177,C#Cc1ncc(-c2ccc3c(c2)CCNC3=O)cc1-c1c(F)cncc1F,QJNSTHVZTOYHNW-UHFFFAOYSA-N
rxn:5:194936:223468:227711,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(F)c(OC(F)F)c1,VHJZTMSUNACCPP-UHFFFAOYSA-N
rxn:5:194936:223438:229100,C#Cc1ncc(-c2cn[nH]c2C(F)(F)F)cc1-c1ccnc(C)c1F,RARJIRYSIJGXSH-UHFFFAOYSA-N
rxn:5:194936:223370:228475,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cccc([N+](=O)[O-])c1F,BFOUXUPWGLIFKI-UHFFFAOYSA-N
rxn:5:194936:223468:228530,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc2c(c1)OCC2,BATFVCYRIRUVSV-UHFFFAOYSA-N
rxn:5:194936:223331:229100,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1ccnc(C)c1F,XPRAFSOQCSBWLR-UHFFFAOYSA-N
rxn:5:194947:228035:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cn(C)c3ncccc23)cc1F,PELPNYBLLCXVQB-UHFFFAOYSA-N
rxn:5:194936:223465:227795,C#Cc1ncc(-c2ccn[nH]2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,VPVOWGHJSYKXCF-UHFFFAOYSA-N
rxn:5:194936:223464:226432,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(C2CCCC2)nc1F,YCXXLUXJCHUHOE-UHFFFAOYSA-N
rxn:5:194936:228665:227780,C#Cc1ncc(-c2ccc3ncoc3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZVTPWBBJFBUKDZ-UHFFFAOYSA-N
rxn:5:194936:223251:229177,C#Cc1ncc(-c2ccc3c(c2)OCC(=O)N3)cc1-c1c(F)cncc1F,CKZZSHDIPAGRNP-UHFFFAOYSA-N
rxn:5:194936:228671:227780,C#Cc1ncc(-c2cccc3oncc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,LMFNJTQFFJIGAY-UHFFFAOYSA-N
rxn:5:194949:228791:228046,CSc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,SRDXJSUEQNIUBS-UHFFFAOYSA-N
rxn:5:180883:228319:228791,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)cc1F,IPXMLQYRLCEKEV-UHFFFAOYSA-N
rxn:5:182507:228419:223446,CSc1cc(F)c(-c2c(C)cccc2-c2ccnc(C)c2)cc1F,OMLZGPVXPDITCP-UHFFFAOYSA-N
rxn:5:180883:228319:228792,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)c(F)c1,HEWMEOARYZWIED-UHFFFAOYSA-N
rxn:5:180883:228046:228419,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,KDBGLQPZNWWWHX-UHFFFAOYSA-N
rxn:5:180883:228764:228419,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1cc(F)c(SC)cc1F,MNUZVTKPKATVFI-UHFFFAOYSA-N
rxn:5:194936:223468:228787,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)cc(OC)c1,WKEKUEUQCKNRQZ-UHFFFAOYSA-N
rxn:5:194936:223468:228727,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cnc1OC,DJIOSRMROJHHIO-UHFFFAOYSA-N
rxn:5:180883:229100:228419,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1cc(F)c(SC)cc1F,NOJWZLZRPFUVMP-UHFFFAOYSA-N
rxn:5:180883:228040:228419,C#Cc1cccc(-c2ccnc3ccncc23)c1-c1cc(F)c(SC)cc1F,VMVKYGLUVLJOKB-UHFFFAOYSA-N
rxn:5:182506:229100:228419,CSc1cc(F)c(-c2c(C)cccc2-c2ccnc(C)c2F)cc1F,KNQIWHGAYOCUAW-UHFFFAOYSA-N
rxn:5:194936:229230:228915,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1cc(OC)cnc1F,XIBLETGTAFYNGV-UHFFFAOYSA-N
rxn:5:194936:223468:228913,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(OC)c1F,NVQNRHBVUTYAMF-UHFFFAOYSA-N
rxn:5:181279:228419:229209,CCc1cccc(-c2ccncc2C)c1-c1cc(F)c(SC)cc1F,IJDMYXMLHNIOJW-UHFFFAOYSA-N
rxn:5:194947:228046:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,WCYCIYPZCUMJTO-UHFFFAOYSA-N
rxn:5:194936:223464:227769,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc([N+](=O)[O-])cnc1OC,UTJGFMHJLVLOPX-UHFFFAOYSA-N
rxn:5:182506:228046:228419,CSc1cc(F)c(-c2c(C)cccc2-c2ccnc3c2ccn3C)cc1F,CQHXTZNPINWSAI-UHFFFAOYSA-N
rxn:5:180883:229001:228419,C#Cc1cccc(-c2ccncc2CC)c1-c1cc(F)c(SC)cc1F,CFKLVJJVCGMHRA-UHFFFAOYSA-N
rxn:5:194936:223464:228749,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C#N)ccc1F,WPQHMTDAXXXBKW-UHFFFAOYSA-N
rxn:5:182506:229114:228419,CSc1cc(F)c(-c2c(C)cccc2-c2cc(C)ncc2F)cc1F,WMAVHCFTTFRXKH-UHFFFAOYSA-N
rxn:5:182506:229073:228419,COc1cnccc1-c1cccc(C)c1-c1cc(F)c(SC)cc1F,FTXVFQDQHAIRJS-UHFFFAOYSA-N
rxn:5:194936:228892:223373,C#Cc1ncc(-c2cc(F)nc(C#N)c2)cc1-c1c(F)ccc2[nH]ncc12,GWORSZQGIOTQGK-UHFFFAOYSA-N
rxn:5:194936:223463:228475,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc([N+](=O)[O-])c1F,YXRLJWOSKMAGDE-UHFFFAOYSA-N
rxn:5:197126:227103:223461,COc1cc2sc(-c3cn[nH]c3C)nc2cc1-c1sccc1C1CCCCC1,HFXHNZKXNWLUSH-UHFFFAOYSA-N
rxn:5:194934:229012:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1sccc1C(C)C,GJBPRBYMVBSRAS-UHFFFAOYSA-N
rxn:5:198428:229203:223456,CCc1ccsc1-c1ccc2sc(-c3ccc(=O)[nH]n3)nc2c1,HMVQDUUJHKCKIS-UHFFFAOYSA-N
rxn:5:196667:229239:223248,CSc1ccsc1-c1c(C2CCCC2)ccnc1-c1cnc2[nH]c(=O)ccc2c1,FFTPCJOWHTXLST-UHFFFAOYSA-N
rxn:5:195918:227828:223456,Cc1c(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)cccc1C1CC1,UXTLTIZUKAUXOS-UHFFFAOYSA-N
rxn:5:195918:227453:223456,Cc1ccc(-c2ccc(-c3ncsc3-c3cccc(-c4ccc(=O)[nH]n4)c3)s2)s1,SHGDATMIFLEEBS-UHFFFAOYSA-N
rxn:5:196404:223456:229238,CSc1sccc1-c1cccc(-c2cncc(-c3ccc(=O)[nH]n3)c2)c1,KTOCSFQCSOJGQC-UHFFFAOYSA-N
rxn:5:195465:229239:223324,CSc1ccsc1-c1ccc(C#N)c(-c2cc(C)c3cn[nH]c3c2)c1C,QRLSSUKILZFUCM-UHFFFAOYSA-N
rxn:5:198448:223324:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3sncc23)cc2[nH]ncc12,XVNSYBKYDGYWBA-UHFFFAOYSA-N
rxn:5:195321:227107:223456,CSc1cc(-c2cc(C)cc(C3CC3)c2F)cnc1-c1ccc(=O)[nH]n1,AWCIIWFUBZFKSW-UHFFFAOYSA-N
rxn:5:198680:227107:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c3scc(C)c23)c(F)c(C2CC2)c1,IFXKZHAHJWXCMX-UHFFFAOYSA-N
rxn:5:199082:228002:223456,Cc1cc2ccc(-c3sccc3C3CCCC3)cc2nc1-c1ccc(=O)[nH]n1,MRVMMSBUQSROGI-UHFFFAOYSA-N
rxn:5:195900:229009:223456,O=c1ccc(-c2nc(-c3cccc(-c4cc(C5CC5)cs4)c3)cs2)n[nH]1,UTIIHPRTLSGNRY-UHFFFAOYSA-N
rxn:5:197122:227103:223456,COc1cc2nc(-c3ccc(=O)[nH]n3)sc2cc1-c1sccc1C1CCCCC1,IVDKVEVXPAECBN-UHFFFAOYSA-N
rxn:5:181962:223456:229239,CSc1ccsc1-c1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1C,FKTZEGFRZARSSM-UHFFFAOYSA-N
rxn:5:194934:228566:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccsc1CC(C)C,ZVGZEQGEJVNHDI-UHFFFAOYSA-N
rxn:5:182658:223456:227283,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3sccc23)cc(C2CC2)n1,KMJPPOIRZKCAEE-UHFFFAOYSA-N
rxn:5:182816:229239:223324,CSc1ccsc1-c1cccc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,HFCHIXHZTLCTLX-UHFFFAOYSA-N
rxn:5:194936:223456:227862,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2cccc(C)c2s1,ZOIDMSCYCIOABX-UHFFFAOYSA-N
rxn:5:198227:228002:223456,Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1sccc1C1CCCC1,FYNYWLIOHHKWIP-UHFFFAOYSA-N
rxn:5:181432:228419:229063,CSc1cc(F)c(-c2c(-c3ccncc3C#N)cccc2C2CC2)cc1F,LRWJPZUXOUDUOA-UHFFFAOYSA-N
rxn:5:194947:229255:227980,N#Cc1cccc(-c2ccncc2F)c1-c1ccc(C2CC2)cc1F,KSZQTAANVNHQJQ-UHFFFAOYSA-N
rxn:5:194936:223461:229100,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1ccnc(C)c1F,IPOWGJDBGAGNFX-UHFFFAOYSA-N
rxn:5:194947:229063:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccncc2C#N)cc1F,BNBHJYCSHAGKGU-UHFFFAOYSA-N
rxn:5:194947:228688:228419,CCOc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,BAIMFEUJTGGHIU-UHFFFAOYSA-N
rxn:5:194947:228049:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccc3nc(C)cn3c2)cc1F,XODRVIRILKXHDF-UHFFFAOYSA-N
rxn:5:194947:228996:228419,CCc1cc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)ccn1,LFGJAJOCOGYABN-UHFFFAOYSA-N
rxn:5:194947:227969:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2C2CC2)cc1F,LBZGNCQJAWPVRX-UHFFFAOYSA-N
rxn:5:194947:228913:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2F)c(F)c1,VPHDJZOJYMRIPW-UHFFFAOYSA-N
rxn:5:194936:223466:228403,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(F)c(OC)c1F,XLUIKUJPBMAKEH-UHFFFAOYSA-N
rxn:5:194947:228046:227980,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc(C4CC4)cc3F)ccnc21,FCZMUJWJAHASAM-UHFFFAOYSA-N
rxn:5:194947:228588:228279,CC#Cc1cc(-c2cccc(C#N)c2-c2c(F)cc(CC)cc2F)ccn1,VCRKUFJBPMADEH-UHFFFAOYSA-N
rxn:5:194947:229100:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1F,CGGMKIWXDMAYEN-UHFFFAOYSA-N
rxn:5:194936:223468:227122,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2ccco2)c1,HYYNJBBIMFPLER-UHFFFAOYSA-N
rxn:5:194947:227461:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cc(F)c3nc(C)cn3c2)cc1F,AGVWHFOBTOKTNY-UHFFFAOYSA-N
rxn:5:194936:229344:226326,C#Cc1ncc(-c2cocn2)cc1-c1cccc(C2(C#N)CC2)c1F,GDUBAGNVKOGLAZ-UHFFFAOYSA-N
rxn:5:194947:228319:228430,COc1nccc(-c2cccc(C#N)c2-c2c(F)cc(SC)cc2F)c1OC,ICAQUPQJYSCGPR-UHFFFAOYSA-N
rxn:5:194947:228764:228791,COc1nccc(-c2cccc(C#N)c2-c2ccc(SC)cc2F)c1C,LNFAREYXVQXPRY-UHFFFAOYSA-N
rxn:5:194947:228764:228419,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)c1C,YHZKEFGFFMLMDJ-UHFFFAOYSA-N
rxn:5:194936:223464:228805,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(SC)c1F,DGTOXWNCOLFRNR-UHFFFAOYSA-N
rxn:5:194947:229052:228419,CCCn1nccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,OOVPXHGELOCDIR-UHFFFAOYSA-N
rxn:5:194949:228419:228319,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)c1OC,FWOWBNSGHUGYQU-UHFFFAOYSA-N
rxn:5:181285:229255:228419,CCc1cccc(-c2ccncc2F)c1-c1cc(F)c(SC)cc1F,UQPJJFRHVMMBEE-UHFFFAOYSA-N
rxn:5:181279:228419:229283,CCc1cccc(-c2ccncc2)c1-c1cc(F)c(SC)cc1F,XTTBQULVIXCZEY-UHFFFAOYSA-N
rxn:5:181432:228419:229107,CSc1cc(F)c(-c2c(-c3c(C)cncc3F)cccc2C2CC2)cc1F,SNIVPAUEZKEMTB-UHFFFAOYSA-N
rxn:5:180883:228319:228419,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)cc1F,PXMDBVAPPXARLY-UHFFFAOYSA-N
rxn:5:181432:228430:229063,CSc1cc(F)c(-c2c(-c3ccncc3C#N)cccc2C2CC2)c(F)c1,FDMBFOJESDDBBC-UHFFFAOYSA-N
rxn:5:194936:223415:229100,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1ccnc(C)c1F,IQBSOYONADVHAP-UHFFFAOYSA-N
rxn:5:180883:228319:228430,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)cc(SC)cc1F,MYSFPGGFTRFKMY-UHFFFAOYSA-N
rxn:5:194936:223319:228243,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1cccc(C(C)=O)c1F,SDEPTDGWVFRRDZ-UHFFFAOYSA-N
rxn:5:194936:223464:227028,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(C2(C#N)CC2)c1,PARJWSQIQUPMOK-UHFFFAOYSA-N
rxn:5:180878:228430:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1c(F)cc(SC)cc1F,QTJAAKMGSYHCBE-UHFFFAOYSA-N
rxn:5:191341:229107:228791,CSc1ccc(-c2c(CC#N)cccc2-c2c(C)cncc2F)c(F)c1,OYQPGFRQGAXVPD-UHFFFAOYSA-N
rxn:5:194936:223464:228406,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)ccc(OC)c1F,OIMGHTQMAGTUES-UHFFFAOYSA-N
rxn:5:194936:229058:229013,C#Cc1ncc(-c2cccnc2C#N)cc1-c1sccc1C1CC1,ZYYZNBBYPUYDOM-UHFFFAOYSA-N
rxn:5:194947:228319:227100,COc1nccc(-c2cccc(C#N)c2-c2c(C)cc(C3CC3)cc2F)c1OC,QEDHMBHZMUSRKB-UHFFFAOYSA-N
rxn:5:191341:229107:228430,CSc1cc(F)c(-c2c(CC#N)cccc2-c2c(C)cncc2F)c(F)c1,RDDRKMLXLIZXOC-UHFFFAOYSA-N
rxn:5:180878:228419:229283,C#Cc1cccc(-c2ccncc2)c1-c1cc(F)c(SC)cc1F,LMYJEMRSFZQRLY-UHFFFAOYSA-N
rxn:5:181279:228419:229177,CCc1cccc(-c2c(F)cncc2F)c1-c1cc(F)c(SC)cc1F,CKDSWJDBWJJQGQ-UHFFFAOYSA-N
rxn:5:180878:228419:228056,C#Cc1cccc(-c2cc(C)c3nccn3c2)c1-c1cc(F)c(SC)cc1F,KVLQCTQUPDEDOH-UHFFFAOYSA-N
rxn:5:194936:223464:226320,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C2(C#N)CC2)ccc1F,HDVCZNYYLGERAL-UHFFFAOYSA-N
rxn:5:191915:223456:227035,CC(C#N)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,FGWVIYHJXMXXCY-UHFFFAOYSA-N
rxn:5:197566:228002:223456,CCc1cc2ccc(-c3sccc3C3CCCC3)cc2nc1-c1ccc(=O)[nH]n1,SDHANJSJPBZWHM-UHFFFAOYSA-N
rxn:5:198750:228623:223456,O=c1ccc(-c2cccc3cc(-c4sccc4C4CCC4)cnc23)n[nH]1,IZCRGRLNBROEEL-UHFFFAOYSA-N
rxn:5:182658:223456:228018,O=c1ccc(-c2cc(-c3cc(F)cc(C4CC4)c3)c3ccsc3c2)n[nH]1,FUINAVUDCPQQGR-UHFFFAOYSA-N
rxn:5:198411:228002:223456,O=c1ccc(-c2ccc3nc(-c4sccc4C4CCCC4)sc3c2)n[nH]1,SQWOOPUPYYFISB-UHFFFAOYSA-N
rxn:5:198670:228631:223324,Cc1cc(-c2cccc3c(-c4ccsc4C4CCC4)cncc23)cc2[nH]ncc12,XQGXCDSLNTVZBM-UHFFFAOYSA-N
rxn:5:198685:229239:223456,CSc1ccsc1-c1cc2nc(-c3ccc(=O)[nH]n3)oc2cc1C,OZJPPJNFLJNTIQ-UHFFFAOYSA-N
rxn:5:195918:228564:223456,CCC(C)c1ccc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)s1,FXQNBEOGBGEVRT-UHFFFAOYSA-N
rxn:5:198670:228623:223365,Fc1cc2cn[nH]c2cc1-c1cccc2c(-c3sccc3C3CCC3)cncc12,JUZZQVDYCKKBKH-UHFFFAOYSA-N
rxn:5:197126:227103:223438,COc1cc2sc(-c3cn[nH]c3C(F)(F)F)nc2cc1-c1sccc1C1CCCCC1,WMICVKKONOXDNT-UHFFFAOYSA-N
rxn:5:198439:228002:223456,O=c1ccc(-c2nsc3cc(-c4sccc4C4CCCC4)ccc23)n[nH]1,IOJUBBZTHUSJMU-UHFFFAOYSA-N
rxn:5:194934:226924:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1C,XHYGGVSEJMBHBF-UHFFFAOYSA-N
rxn:5:198670:228002:223456,O=c1ccc(-c2cccc3c(-c4sccc4C4CCCC4)cncc23)n[nH]1,BMNPIJZJDVGKNG-UHFFFAOYSA-N
rxn:5:198636:227028:223456,N#CC1(c2cccc(-c3cccc4cc(-c5ccc(=O)[nH]n5)ncc34)c2)CC1,ZAKXLGQQQSUNFS-UHFFFAOYSA-N
rxn:5:198636:228018:223456,O=c1ccc(-c2cc3cccc(-c4cc(F)cc(C5CC5)c4)c3cn2)n[nH]1,UCERFKAKXDWFRD-UHFFFAOYSA-N
rxn:5:198636:225816:223456,O=c1ccc(-c2cc3cccc(-c4cc(C5CC5)ccc4C(F)(F)F)c3cn2)n[nH]1,YOZBLWMZDKWYDA-UHFFFAOYSA-N
rxn:5:188957:226668:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-n2ccnc2)c1,LTPNASDDCKQCCZ-UHFFFAOYSA-N
rxn:5:195464:228631:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2ccsc2C2CCC2)c1,LUSBBQOKIDYECJ-UHFFFAOYSA-N
rxn:5:194934:226953:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)ccc2cccnc12,HVGRKSHHVKIZGV-UHFFFAOYSA-N
rxn:5:195918:227834:223456,Cc1cc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1C1CC1,HVJGDHUNXQSRFP-UHFFFAOYSA-N
rxn:3:60582:357:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(C)s2)nn1,LSTMDUWBTPSZKA-GOSISDBHSA-N
rxn:3:60580:39336:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2sccc2C)nn1,VEUXJAIUQPJHNK-SFHVURJKSA-N
rxn:3:60582:39336:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2sccc2C)nn1,VEUXJAIUQPJHNK-GOSISDBHSA-N
rxn:3:50151:2503:69460,CSc1cn(CC2C(c3sc(C(=O)NC(CC(C)(C)C)c4ccc(C)s4)cc3C)C2(F)F)nn1,ZEIYXCISJBHNKR-UHFFFAOYSA-N
rxn:3:50151:2503:87400,CCC(C)[C@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(SC)cc1,QQUGDRSMPHGSRR-IOACDEGFSA-N
rxn:3:50151:2503:111684,CCC(C)C(NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1cc(C)sc1C,KEPMALWUXXBDBC-UHFFFAOYSA-N
rxn:3:49821:2503:105789,CSc1cn(CC2C(c3ccc(C(=O)NCCC(C)(F)C(C)(C)C)s3)C2(F)F)nn1,RXPPJPIEYSVGDR-UHFFFAOYSA-N
rxn:3:50151:2503:111000,CSc1cn(CC2C(c3sc(C(=O)NC4(C5CCCC5)CCC4)cc3C)C2(F)F)nn1,HTNAPUYPCWJPSE-UHFFFAOYSA-N
rxn:3:50151:2503:116748,CCc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)CC)o1,HCEWOOIMQNBYOC-UUXFWMHASA-N
rxn:3:50151:2503:76795,COc1ccccc1C(NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)C(C)(C)C,YRCXOYNKTFOMTE-UHFFFAOYSA-N
rxn:3:50151:2503:125369,COc1cccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)c1,ZOKCATPHROVYRZ-INXVGGANSA-N
rxn:3:60582:39372:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(C)c(C)s2)nn1,PSVQSIUQMGAHEV-LEOMRAHMSA-N
rxn:3:50151:2503:100128,COc1cccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)c1,ZOKCATPHROVYRZ-UHFFFAOYSA-N
rxn:3:50151:2503:66890,CSc1cn(CC2C(c3sc(C(=O)NC4CCCCC4OC(C)C)cc3C)C2(F)F)nn1,JEINSPJZISKMHS-UHFFFAOYSA-N
rxn:3:50151:2503:127865,CCC(C)[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(OC)cc1,PVVNXQSCBCEGPI-JZDZLWCJSA-N
rxn:3:50151:2503:117509,CCc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)o1,HQTRXSOBHUIIIS-FFYTWODTSA-N
rxn:3:50151:2503:78843,CCc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)o1,HQTRXSOBHUIIIS-ZJKHUDDUSA-N
rxn:3:50151:2503:131865,CSc1cn(CC2C(c3sc(C(=O)NC(C)c4cccs4)cc3C)C2(F)F)nn1,KLAPSPJSJJJWGX-UHFFFAOYSA-N
rxn:3:50151:2503:121241,CSc1cn(CC2C(c3sc(C(=O)NC4(CC(C)(C)C)CC4)cc3C)C2(F)F)nn1,SFQNLVOFWPDMBK-UHFFFAOYSA-N
rxn:3:50151:2503:120159,CSc1cn(CC2C(c3sc(C(=O)NC4(C5CCCCC5)CC4)cc3C)C2(F)F)nn1,SGRWXHXQYFFALK-UHFFFAOYSA-N
rxn:3:55245:18031:141397,CNC(=O)c1ccc(C2CC2Cn2cc(-c3c4c(nn3C3CC3)CCCC4)nn2)s1,DNQFJVCJAWSXPN-UHFFFAOYSA-N
rxn:3:59969:27782:93475,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6cc7c(s6)CCCC7)C[C@@H]45)nn3)c2c1,KXFGFWUJGZNNRS-OYRDERLMSA-N
rxn:3:59937:27782:78158,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc(C)c(C)s6)CC45)nn3)c2c1,RVYAJLUQOPINEY-UHFFFAOYSA-N
rxn:3:59937:27782:90909,CCc1csc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(C)cc56)nn4)C2C3)c1,LQHNXVBLNFXCND-UHFFFAOYSA-N
rxn:3:59969:27782:103643,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccc(C)cc56)nn4)[C@@H]2C3)cc1C,NVLHBVDARSQQSF-CLLDFNAGSA-N
rxn:3:59937:27782:101193,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6scc7c6CCC7)CC45)nn3)c2c1,GENAEPRIGSHAPX-UHFFFAOYSA-N
rxn:3:59937:6425:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ccc(-c6ccnn6C)s5)nn4)C2C3)cc1C,RZCNKZNFLRXGMR-UHFFFAOYSA-N
rxn:3:59937:6428:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ccc(-c6cnn(C)c6)s5)nn4)C2C3)cc1C,NKFDYNBJZLKEST-UHFFFAOYSA-N
rxn:3:59937:6439:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cc(-c6cnn(C)c6)cs5)nn4)C2C3)ccc1C,SSWVPHPEWHWANE-UHFFFAOYSA-N
rxn:3:59969:27782:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccc(C)cc56)nn4)[C@@H]2C3)ccc1C,MQSWLBANINGAEV-CLLDFNAGSA-N
rxn:3:59969:27782:68997,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6cc7c(s6)CCCC7C)C[C@@H]45)nn3)c2c1,JYNCKTNRIPKEAJ-FHJJVIALSA-N
rxn:3:59969:27782:133958,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6scc7c6CCCC7)C[C@@H]45)nn3)c2c1,YUODBTKWWHZILR-HCYUJWNOSA-N
rxn:3:59937:27782:75515,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc7ccccc7s6)CC45)nn3)c2c1,LXMDTVAQGOVNKS-UHFFFAOYSA-N
rxn:3:59969:27782:75945,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6sc(C)c(C)c6C)C[C@@H]45)nn3)c2c1,WKGWCZQOXUDWMD-IQOKHDRSSA-N
rxn:3:59969:6439:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(-c6cnn(C)c6)cs5)nn4)[C@@H]2C3)ccc1C,DHIDQJGFNCEJAZ-HOKHCIIBSA-N
rxn:3:59937:6425:68997,CC1CCCc2sc(NC(=O)C34CCC(n5cc(-c6ccc(-c7ccnn7C)s6)nn5)C3C4)cc21,VZCJHDKFTQOSNW-UHFFFAOYSA-N
rxn:3:62479:6425:78158,Cc1cc(NC(=O)C(C(C)C)n2cc(-c3ccc(-c4ccnn4C)s3)nn2)sc1C,YSTWNCPPCKXPTM-UHFFFAOYSA-N
rxn:3:59969:27782:134343,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6cc7c(s6)CCC7)C[C@@H]45)nn3)c2c1,FOKNESQTPLEYGI-WVCKHHOPSA-N
rxn:3:61928:6425:75945,Cc1sc(NC(=O)[C@@H](C(C)C)n2cc(-c3ccc(-c4ccnn4C)s3)nn2)c(C)c1C,JANSXNFFLXYHNT-HXUWFJFHSA-N
rxn:3:59969:6425:82907,CC(C)c1csc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccc(-c6ccnn6C)s5)nn4)[C@@H]2C3)c1,JVPVLOSNSGVUCD-HOSQHVHZSA-N
rxn:3:62479:6425:111877,CC(C)C(C(=O)Nc1cc(C2CC2)cs1)n1cc(-c2ccc(-c3ccnn3C)s2)nn1,GGSDANZIQPBUHX-UHFFFAOYSA-N
rxn:3:60580:6425:92739,C=CC[C@@H](C(=O)NC1COc2cccc(C)c2C1)n1cc(-c2ccc(-c3ccnn3C)s2)nn1,JJWJXRDULARIKI-LFABVHOISA-N
rxn:3:49156:6372:70340,COCC(C(=O)NC1(C(C)C)CC2CCC1(C)C2(C)C)n1cc(-c2ccc3nnc(C)n3n2)nn1,DYNGCDMGTLHXAD-UHFFFAOYSA-N
rxn:3:62479:1149:97308,CC(C)C(C(=O)NCC1CC1(C)C1CC1)n1cc(-c2ccc(C(C)(C)C)s2)nn1,YRGAJJPFXZVMED-UHFFFAOYSA-N
rxn:3:59937:27782:134343,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCC7)CC45)nn3)c2c1,PXYVXMMXNYVEFL-UHFFFAOYSA-N
rxn:3:59937:27782:111877,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc(C7CC7)cs6)CC45)nn3)c2c1,SDBIPCQCGUZPHB-UHFFFAOYSA-N
rxn:3:59937:27782:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(C)cc56)nn4)C2C3)ccc1C,NLAFOFIABKEAND-UHFFFAOYSA-N
rxn:3:59937:27782:133958,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6scc7c6CCCC7)CC45)nn3)c2c1,WUZRLQATMMYAAM-UHFFFAOYSA-N
rxn:3:59937:27782:68997,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCCC7C)CC45)nn3)c2c1,ILSJEVZYVIFNKV-UHFFFAOYSA-N
rxn:3:61918:1305:121947,CSCC[C@@H](C(=O)NC1(C2CC2)COC1)n1cc(-c2cc(C)ns2)nn1,DHLYLHGPMQUOPH-AWEZNQCLSA-N
rxn:3:61918:1305:120616,CSCC[C@@H](C(=O)N[C@H]1CCC[C@H]1F)n1cc(-c2cc(C)ns2)nn1,NFQMDTIKXDYCCA-DYEKYZERSA-N
rxn:3:50151:2503:113711,CSc1cn(CC2C(c3sc(C(=O)N[C@H](c4cc(C)c(C)o4)C(C)(C)C)cc3C)C2(F)F)nn1,ICTONPPQOSYFGG-FFYTWODTSA-N
rxn:3:60580:6424:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,UCQFYTUSJOBJKS-DQPZFDDXSA-N
rxn:3:49156:39336:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2sccc2C)nn1,BUVZCZQGZXIFTN-UHFFFAOYSA-N
rxn:3:43458:6427:133847,CCOCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,HJCLEQXHJJHBFV-UHFFFAOYSA-N
rxn:3:60580:6427:99675,C=CC[C@@H](C(=O)NC1CCC2CC1C2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,SIDAMOGCYSKLLQ-XSVWMXEQSA-N
rxn:3:60580:37769:119381,C=CC[C@@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2cc3sccc3s2)nn1,WHEFSTMQXBWAJB-GUTXKFCHSA-N
rxn:3:60580:1067:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(CC)s2)nn1,WZTDHNOSOQKCQT-KRWDZBQOSA-N
rxn:3:49156:38843:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccsc2)nn1,SOBPOWCLJVIYIE-UHFFFAOYSA-N
rxn:3:50151:2503:122195,CCC(C)[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccccc1OC,SJOQRDSQYBHAQZ-YMWRMUGDSA-N
rxn:3:60580:37769:87112,C=CC[C@@H](C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc3sccc3s2)nn1,CQNCHUXWCKMCAH-ZUEPYMLJSA-N
rxn:3:49821:2503:67305,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)(C)CC4CC4)s3)C2(F)F)nn1,LAGLXQZDDPJTEE-UHFFFAOYSA-N
rxn:3:60582:37769:87112,C=CC[C@H](C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc3sccc3s2)nn1,CQNCHUXWCKMCAH-SEEARECTSA-N
rxn:3:60580:34501:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)s2)nn1,OLDFCWYESJTUHE-INIZCTEOSA-N
rxn:3:50151:2503:70332,CSc1cn(CC2C(c3sc(C(=O)NC(CC4CCCC4)C(C)(C)C)cc3C)C2(F)F)nn1,MBBRITPMFGHQIT-UHFFFAOYSA-N
rxn:3:62323:37769:124975,CC(Cn1cc(-c2cc3sccc3s2)nn1)C(=O)N[C@@H](C)C(C1CC1)C1CC1,GRISHQUJQOWNBY-ABLWVSNPSA-N
rxn:3:60582:6427:111688,C=CC[C@H](C(=O)NC(C)C12CC(C1)C2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,OSPCHLHUWDGOJQ-SOJOSQDZSA-N
rxn:3:50151:2503:96152,CSc1cn(CC2C(c3sc(C(=O)NC(C)C(F)(F)C(C)(C)C)cc3C)C2(F)F)nn1,CGDYHLWKDJXVFM-UHFFFAOYSA-N
rxn:3:50151:2503:83380,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)C4CCCCC4)cc3C)C2(F)F)nn1,JSIZMOXAWISUGH-UQHVZDHRSA-N
rxn:3:49156:6422:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,VJMXMUZYDGPICJ-UHFFFAOYSA-N
rxn:3:50151:2503:122637,CSc1cn(CC2C(c3sc(C(=O)NC(C)CCC4CC4)cc3C)C2(F)F)nn1,YSHKLZAEDUTSET-UHFFFAOYSA-N
rxn:3:50151:2503:81163,CCC(NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(C)s1,OXELGBQMTQZYSJ-UHFFFAOYSA-N
rxn:3:60580:6422:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,SUBMTIHUBLZIQU-KRWDZBQOSA-N
rxn:3:49821:2503:139881,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)(C)C4CCC4)s3)C2(F)F)nn1,DVCJKQBMDVPSDD-UHFFFAOYSA-N
rxn:3:50151:2503:76171,CCC(C)(CNC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1cccs1,FBUDJWHWQNGKFT-UHFFFAOYSA-N
rxn:3:50151:2503:127276,CSc1cn(CC2C(c3sc(C(=O)N[C@H](CCC(C)C)c4ccc(C)o4)cc3C)C2(F)F)nn1,FMVYONQNOUFCFL-BQIYRTECSA-N
rxn:3:50151:2503:141390,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](CCC(C)C)c4ccc(C)o4)cc3C)C2(F)F)nn1,FMVYONQNOUFCFL-BATSVXPKSA-N
rxn:3:50151:2503:119045,CC[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)C(C)(C)C,SAELEFLZGURZRR-CXOJTPOUSA-N
rxn:3:55586:2503:138711,CCC(C)(C)C(Cc1cccs1)NC(=O)c1cc(C)c(C2CC2Cn2cc(SC)nn2)s1,TUTHLPQOYNYSEZ-UHFFFAOYSA-N
rxn:3:50151:2503:78983,CCc1ccc([C@@H](CC)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)s1,IYOSFOKHGOHRLY-XAUUPUKJSA-N
rxn:3:50151:2503:90046,COc1ccccc1[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)C(C)(C)C,YRCXOYNKTFOMTE-HTRPQEOZSA-N
rxn:3:50151:2503:139777,CCC(C)[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(SC)cc1,QQUGDRSMPHGSRR-JZDZLWCJSA-N
rxn:3:60580:290:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccsc2CF)nn1,XWJBUFMBFNFFLG-SFHVURJKSA-N
rxn:3:50151:2503:126417,CCc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)CC)o1,HCEWOOIMQNBYOC-XUBNOUTHSA-N
rxn:3:60582:357:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2ccc(C)s2)nn1,ULXNOBFUXRLNGD-FBMWCMRBSA-N
rxn:3:60582:1067:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(CC)s2)nn1,DYGUJCFPKILDCN-LEOMRAHMSA-N
rxn:3:50151:2503:66524,COc1ccccc1[C@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)C(C)(C)C,YRCXOYNKTFOMTE-STKUJCBHSA-N
rxn:3:50151:2503:67552,CCc1ccc(C(CC(C)C)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)s1,WUKVBRBJSBNZRR-UHFFFAOYSA-N
rxn:3:50151:2503:94539,CCc1ccc([C@H](CC)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)s1,IYOSFOKHGOHRLY-HVEKOLDVSA-N
rxn:3:50151:2503:121868,CCc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C2CCCC2)s1,VIRHXZMVCOKVEF-JHJOLFGTSA-N
rxn:3:50873:2503:138711,CCC(C)(C)C(Cc1cccs1)NC(=O)c1ncc(C2C(Cn3cc(SC)nn3)C2(F)F)cc1C,VRGUNCLSRGFTGV-UHFFFAOYSA-N
rxn:3:50151:2503:106637,CCC[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1cccc(OC)c1C,SUZZWGOLEGAJQL-WUZYXKQASA-N
rxn:3:60582:290:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccsc2CF)nn1,XWJBUFMBFNFFLG-GOSISDBHSA-N
rxn:3:49821:2503:71285,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)(C)C4CCCC4)s3)C2(F)F)nn1,ODFAKSOULASFST-UHFFFAOYSA-N
rxn:3:50151:2503:85351,CCOc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1OC,ISFIKSNJMSPEMB-VJTJOGOTSA-N
rxn:3:49823:2503:67547,CSc1cn(CC2C(c3cc(C(=O)NCC(C)(C)C(C)(C)C)cs3)C2(F)F)nn1,XUQINLKAIIZDOC-UHFFFAOYSA-N
rxn:3:50151:2503:83916,CCC(CC)C[C@H](C)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,YSPNLFIEOMTOBJ-UQHVZDHRSA-N
rxn:3:50151:2503:68874,CCOc1cc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)ccc1OC,CXQNEMURIRPSGM-VJTJOGOTSA-N
rxn:3:62819:2866:84681,C=Cc1ccccc1-c1cn(Cc2ccc(C(=O)NCC3(C4CC4)CC3)cn2)nn1,VGBKLPZSUYBPMQ-UHFFFAOYSA-N
rxn:3:55586:2503:105272,CSc1cn(CC2CC2c2sc(C(=O)NC(CC(C)(C)C)c3ccc(C)o3)cc2C)nn1,VFYVHHKHODYGIH-UHFFFAOYSA-N
rxn:3:53632:2503:67547,CSc1cn(CCC2C(c3ccc(C(=O)NCC(C)(C)C(C)(C)C)s3)C2(F)F)nn1,OUJSCWVRGVQUCI-UHFFFAOYSA-N
rxn:3:60580:6438:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,HRRRHBGRDBGEFP-GGPKGHCWSA-N
rxn:3:50151:2503:84771,CCC(NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)C(C)(C)C,SAELEFLZGURZRR-UHFFFAOYSA-N
rxn:3:60580:1067:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(CC)s2)nn1,DYGUJCFPKILDCN-HTWSVDAQSA-N
rxn:3:50151:2503:134592,CSc1cn(CC2C(c3sc(C(=O)NC(C)CC(C)(C)C)cc3C)C2(F)F)nn1,CHXTXHBXQRPSMG-UHFFFAOYSA-N
rxn:3:50151:2503:105071,CCC(C)[C@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1cccs1,IJCKDSDEEPOQGK-WGLZUQELSA-N
rxn:3:60580:6435:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,DZKDJJWITKOLOM-LMMKCTJWSA-N
rxn:3:60580:39372:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(C)c(C)s2)nn1,XZEAHHUNFSFWPR-VQSBYGRUSA-N
rxn:3:50151:2503:105472,CSc1cn(CC2C(c3sc(C(=O)N[C@H](c4cccs4)C(C)(C)C)cc3C)C2(F)F)nn1,CITXJCZNONMBCV-GFEPPQMASA-N
rxn:3:50151:2503:69323,CCC(C)[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1cccs1,IJCKDSDEEPOQGK-BESRTZERSA-N
rxn:3:50151:2503:125944,CCOc1cc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)ccc1OC,CXQNEMURIRPSGM-HRCMYCDISA-N
rxn:3:61918:1305:125606,CSCC[C@@H](C(=O)NC1(CSC)CC1)n1cc(-c2cc(C)ns2)nn1,WLDCTVIVAKWXME-ZDUSSCGKSA-N
rxn:3:61918:1305:100710,CSCC[C@@H](C(=O)NC(C)C1CSC1)n1cc(-c2cc(C)ns2)nn1,UKJQGCAGHYLIHJ-IAXJKZSUSA-N
rxn:3:62284:1305:134109,Cc1cc(-c2cn([C@@H](CC(C)C)C(=O)NC34CSCC3C4)nn2)sn1,LGCRPXYPFYNRLH-TVIZTDCDSA-N
rxn:3:61918:1305:105206,CSCC[C@@H](C(=O)NC1CSCC1C)n1cc(-c2cc(C)ns2)nn1,NLXIEINKVBMQRN-DBRPNBKGSA-N
rxn:3:61930:1305:125606,CSCC[C@H](C(=O)NC1(CSC)CC1)n1cc(-c2cc(C)ns2)nn1,WLDCTVIVAKWXME-CYBMUJFWSA-N
rxn:3:61918:1305:105416,CSCC[C@@H](C(=O)NC1CCCSC1)n1cc(-c2cc(C)ns2)nn1,PGBPQHMNTWXYLG-PYMCNQPYSA-N
rxn:3:61918:1305:121859,CO[C@H]1CC[C@@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,AUYKCXLVOHLNEB-UBHSHLNASA-N
rxn:3:61930:1305:140038,CSCC[C@H](C(=O)NC1(Cc2ccco2)CC1)n1cc(-c2cc(C)ns2)nn1,DRKIRNWAUNNKIN-MRXNPFEDSA-N
rxn:3:60580:1305:112090,C=CC[C@@H](C(=O)NC1(C2CCC2)COC1)n1cc(-c2cc(C)ns2)nn1,BCFYQKMHXVRIFV-HNNXBMFYSA-N
rxn:3:61918:1305:140038,CSCC[C@@H](C(=O)NC1(Cc2ccco2)CC1)n1cc(-c2cc(C)ns2)nn1,DRKIRNWAUNNKIN-INIZCTEOSA-N
rxn:3:61918:1305:133121,CSCC[C@@H](C(=O)NC1(C)CCSC1)n1cc(-c2cc(C)ns2)nn1,MFUAZSVVIIMSPG-KNVGNIICSA-N
rxn:3:61930:1305:67249,CSCC[C@H](C(=O)NC(C)(C)c1ccco1)n1cc(-c2cc(C)ns2)nn1,ALJNVDRIFJWCLA-CQSZACIVSA-N
rxn:3:61918:1305:67249,CSCC[C@@H](C(=O)NC(C)(C)c1ccco1)n1cc(-c2cc(C)ns2)nn1,ALJNVDRIFJWCLA-AWEZNQCLSA-N
rxn:3:61930:1305:133121,CSCC[C@H](C(=O)NC1(C)CCSC1)n1cc(-c2cc(C)ns2)nn1,MFUAZSVVIIMSPG-JBZHPUCOSA-N
rxn:3:61918:1305:105296,CSCC[C@@H](C(=O)NC1CC(SC)C1)n1cc(-c2cc(C)ns2)nn1,VTTCKBOHQDKOQP-YIZWMMSDSA-N
rxn:3:61918:1305:102708,CSCC[C@@H](C(=O)N[C@H]1C[C@H](SC)C1)n1cc(-c2cc(C)ns2)nn1,VTTCKBOHQDKOQP-OBJOEFQTSA-N
rxn:3:61918:1305:134260,CSCC[C@@H](C(=O)N[C@H]1C[C@@H](SC)C1)n1cc(-c2cc(C)ns2)nn1,VTTCKBOHQDKOQP-SCRDCRAPSA-N
rxn:3:61918:1305:81991,CSCC[C@@H](C(=O)NC1CCCCCC1F)n1cc(-c2cc(C)ns2)nn1,YQCNMFHTPMSTQJ-XUJLQICISA-N
rxn:3:61930:1305:95920,COC1CCC1NC(=O)[C@@H](CCSC)n1cc(-c2cc(C)ns2)nn1,AUYKCXLVOHLNEB-HRDQMINSSA-N
rxn:3:61918:1305:117555,COCC(C)NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,RHEZHKLXPOYUNP-YUZLPWPTSA-N
rxn:3:61929:1305:104428,COP(=S)(NC(=O)[C@@H](C)n1cc(-c2cc(C)ns2)nn1)OC,IGGUCMPWSNCRJM-MRVPVSSYSA-N
rxn:3:61918:1305:109810,CSCC[C@@H](C(=O)NC1(c2sccc2C)COC1)n1cc(-c2cc(C)ns2)nn1,URUNRUYYMVHELW-HNNXBMFYSA-N
rxn:3:61918:1305:116581,CSCC[C@@H](C(=O)N[C@@H](C)c1cc2ccccc2o1)n1cc(-c2cc(C)ns2)nn1,NMNFEEXFVBFGPU-YOEHRIQHSA-N
rxn:3:61930:1305:93545,CSCC[C@H](C(=O)NC1CC2(CSC2)C1)n1cc(-c2cc(C)ns2)nn1,WPTSKFRQQFXYOG-CQSZACIVSA-N
rxn:3:61930:1305:116581,CSCC[C@H](C(=O)N[C@@H](C)c1cc2ccccc2o1)n1cc(-c2cc(C)ns2)nn1,NMNFEEXFVBFGPU-WMLDXEAASA-N
rxn:3:60580:6424:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,GRXBKDQSCIKPQY-INIZCTEOSA-N
rxn:3:60582:6422:103220,C=CC[C@H](C(=O)N[C@@H](CC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,BMFMHSIOVXRANG-DOTOQJQBSA-N
rxn:3:60582:6422:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,SUBMTIHUBLZIQU-QGZVFWFLSA-N
rxn:3:50151:2503:98343,CSc1cn(CC2C(c3sc(C(=O)NC(C)C(Cc4cccs4)C(C)C)cc3C)C2(F)F)nn1,BZMFYOBXRLACBP-UHFFFAOYSA-N
rxn:3:60582:6438:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,HRRRHBGRDBGEFP-AFMYVXGZSA-N
rxn:3:50151:2503:93860,CSCC(CC1CCCC1)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,UXGAKCJAJZXYIG-UHFFFAOYSA-N
rxn:3:49156:37769:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc3sccc3s2)nn1,BLNMLROXUVIBFU-UHFFFAOYSA-N
rxn:3:50151:2503:74341,CCOc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1OC,ISFIKSNJMSPEMB-HRCMYCDISA-N
rxn:3:50151:2503:130189,CSc1cn(CC2C(c3sc(C(=O)NC(C(C)C)C(C)C)cc3C)C2(F)F)nn1,CIVDADZCYKCWPN-UHFFFAOYSA-N
rxn:3:60582:6424:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,JLPORSSNZNLQSV-DZGCQCFKSA-N
rxn:3:60580:6424:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,UCQFYTUSJOBJKS-INMHGKMJSA-N
rxn:3:60582:6427:74932,C=CC[C@H](C(=O)NC1CC1(C)CC)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XLOITIPQTHUXDW-YLZJTPGZSA-N
rxn:3:50151:2503:137098,CSc1cn(CC2C(c3sc(C(=O)NC4(CC5CCC5)CCOCC4)cc3C)C2(F)F)nn1,LFCFJUJKTKKHIG-UHFFFAOYSA-N
rxn:3:50151:2503:83466,CSc1cn(CC2C(c3sc(C(=O)N[C@H](C)C4CCCCC4)cc3C)C2(F)F)nn1,JSIZMOXAWISUGH-MJJDPTRDSA-N
rxn:3:50151:2503:80827,CSc1cn(CC2C(c3sc(C(=O)NC(CC4CCCCC4)C(C)(C)C)cc3C)C2(F)F)nn1,KBKVQCDGHCYIPH-UHFFFAOYSA-N
rxn:3:49156:39336:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2sccc2C)nn1,LIJMMNPFJGOBEF-UHFFFAOYSA-N
rxn:3:50151:2503:141717,CCC(C)(C)C(C)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,IIMVEGGYOZHCCP-UHFFFAOYSA-N
rxn:3:60580:6435:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,DZKDJJWITKOLOM-TVPLGVNVSA-N
rxn:3:50151:2503:94880,CSc1cn(CC2C(c3sc(C(=O)NC(C)C4CCCCC4)cc3C)C2(F)F)nn1,JSIZMOXAWISUGH-UHFFFAOYSA-N
rxn:3:60580:6438:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,ZZGAWRDLTGKIGI-NLMOZGTASA-N
rxn:4:211535:226448,Clc1ncc(-c2cc(Cl)c3cncn3c2)cc1C1CCCC1,JPKFHQIKHNYMGE-UHFFFAOYSA-N
rxn:4:205670:224833,N#Cc1nccc(C2CCC2)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,JLKBXUNBZYFUEO-UHFFFAOYSA-N
rxn:4:178282:228843,Cc1cc(F)cc(-c2c(C)cc(OCC3(C)COC3)cc2C)c1Cl,PYBOCDLDSHVLFW-UHFFFAOYSA-N
rxn:4:189208:229219,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccccc2Cl)cc1Cl,FYGCLBQMBDUQGJ-UHFFFAOYSA-N
rxn:4:181229:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)c(C(C)=O)cc2F)c1[N+](=O)[O-],UMDBURMDHCIAAH-UHFFFAOYSA-N
rxn:4:210107:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1c(F)ccc2c(Cl)c(C#N)cnc12,LXKCRIFSIKIAOK-UHFFFAOYSA-N
rxn:4:189227:228951,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2ccc(Cl)c(F)c2F)cc1F,XTKGPDBPUBTEEN-UHFFFAOYSA-N
rxn:4:178282:227974,COc1cc(C)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c(C)c1,SMBKIIOGBYGKCK-UHFFFAOYSA-N
rxn:4:178282:228642,Cc1cc(Cl)c(-c2c(C)cc(OCC3(C)COC3)cc2C)cc1C,OSINNZUIRMOHRR-UHFFFAOYSA-N
rxn:4:191277:226043,COc1c(F)cc(Cl)c(-c2cnc(OC(F)F)c(Cl)c2)c1[N+](=O)[O-],ZMIXSJHJZYUWGC-UHFFFAOYSA-N
rxn:4:175334:226326,CC(C)COc1cc(-c2cccc(C3(C#N)CC3)c2F)ccc1C(F)F,STZPDEXMTZGYAO-UHFFFAOYSA-N
rxn:4:189208:227115,Cc1cc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(F)cc1C1CC1,CYPNAKXNCRXKGQ-UHFFFAOYSA-N
rxn:4:220564:229010,CC(C)c1csc(-c2n[nH]c([N+](=O)[O-])n2)c1,UFFMWAXKRCIXLS-UHFFFAOYSA-N
rxn:4:188596:228973,CCOc1c(-c2c(Cl)cnc(F)c2F)cc(Cl)cc1[N+](=O)[O-],ISINNPRWYZMZCD-UHFFFAOYSA-N
rxn:4:198663:222770,O=C(NC1CCCC1)c1ccc(-c2cc3cc(Cl)ccc3cn2)cc1Cl,QRSICTUBKZHZMX-UHFFFAOYSA-N
rxn:4:217478:226922,Cc1cc(C2CC2)cc(C)c1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,KZYVCKMLWVNQFK-UHFFFAOYSA-N
rxn:4:216372:227571,CCOc1cc(F)c(-c2nc([N+](=O)[O-])c[nH]2)cc1Cl,OIVCKDTXJVUQKD-UHFFFAOYSA-N
rxn:4:202983:228446,CCOc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(F)cc(OC)c1Cl,HXWGGXLPCBQSNI-UHFFFAOYSA-N
rxn:4:178048:222400,COc1ccc(Cc2cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)ccc2F)cc1,HMPJCZSYAFLIHY-UHFFFAOYSA-N
rxn:4:177177:228776,COC(=O)Cc1cc(C)c(-c2ccc(Cl)c(OC)c2)cc1Cl,LCYRHNRQERCLSK-UHFFFAOYSA-N
rxn:4:210086:229208,Cc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,VWLPLHAOFIZNAE-UHFFFAOYSA-N
rxn:4:202849:227972,COC(=O)c1cc(-c2cncc(C3CCC3)c2)c(C#N)[nH]1,MSWJAOATANTTAY-UHFFFAOYSA-N
rxn:4:188033:226448,COC(=O)c1cc(-c2cnc(Cl)c(C3CCCC3)c2)c(C#N)o1,RLKKDMVDNUQWHN-UHFFFAOYSA-N
rxn:4:194935:225011,C#Cc1cc(Cl)c(-c2cccc(C3(C#N)CCCC3)c2F)cn1,DYXBIIJFVMJOFR-UHFFFAOYSA-N
rxn:4:211657:223386,O/N=C/c1ccc(Cl)c(-c2cc(F)c(Cl)c3[nH]ncc23)c1,DKIPNCOQJGTNMR-PTXOJBNSSA-N
rxn:4:202849:228912,COC(=O)c1cc(-c2cnc(Cl)c(OC)c2)c(C#N)[nH]1,BOUVMAXKXAUBRS-UHFFFAOYSA-N
rxn:4:191719:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(C=C[N+](=O)[O-])cc1,DWHARCKEQBFHTR-UHFFFAOYSA-N
rxn:4:217918:229151,N#Cc1cnc(-c2ncnc(Cl)n2)cn1,XCWHKQAGTCJSQL-UHFFFAOYSA-N
rxn:4:199168:225011,N#CC1(c2cccc(-c3cnc(Cl)c4c3CCCC4)c2F)CCCC1,ICIUHCJTQUENNQ-UHFFFAOYSA-N
rxn:4:201252:229121,COC(=O)c1c(C#N)ccc(-c2cncc(F)c2C)c1[N+](=O)[O-],SAPAZYFRRFPNCT-UHFFFAOYSA-N
rxn:4:220436:228398,COc1ccc(Cl)c(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1F,VDEUACVWPABAOM-UHFFFAOYSA-N
rxn:4:185770:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(OCCON)c(Cl)c1,BXMZDYKMKGQMIC-UHFFFAOYSA-N
rxn:4:202849:228033,COC(=O)c1cc(-c2ccc3ncn(C)c3c2)c(C#N)[nH]1,IQJOEKBEQIGNNA-UHFFFAOYSA-N
rxn:4:199029:226043,COc1c(F)cc(Cl)c(-c2ccc3c(C)cncc3c2)c1[N+](=O)[O-],PBEQCKMSKDWOLC-UHFFFAOYSA-N
rxn:4:211166:225013,Fc1cnc(Cl)nc1-c1cc(-c2cncs2)cc(C2CC2)c1,BRDNWZKCMSFGNS-UHFFFAOYSA-N
rxn:4:217356:225764,CCCOc1c(F)c(C)cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,DEUMFHZDVICXHZ-UHFFFAOYSA-N
rxn:4:179450:226340,COC(=O)c1cc(C)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1F,FTKZCBZKMAPEFJ-UHFFFAOYSA-N
rxn:4:201250:223319,COC(=O)c1cc(C#N)cc(-c2cc(C)c3[nH]ncc3c2)c1[N+](=O)[O-],DYEHJSAHVGPMBQ-UHFFFAOYSA-N
rxn:4:221021:228912,COc1cc(-c2n[nH]c3c(Cl)ncnc23)cnc1Cl,XASDVUIJGFYXCB-UHFFFAOYSA-N
rxn:4:218243:223000,Cc1cc(-c2ccc(C3CCCNC3)c(F)c2)c2[nH]nnc2c1,KERXKENLQXFLTQ-UHFFFAOYSA-N
rxn:4:208362:227357,CCC(=O)c1cc(-c2ncc(C3CC3)[nH]2)ccc1F,NINULGOVXNPPBG-UHFFFAOYSA-N
rxn:4:188167:228952,O=[N+]([O-])c1cc(-c2ccc(F)c(Cl)c2F)c(OC(F)F)cc1F,JOYSDJIFCMDRPZ-UHFFFAOYSA-N
rxn:4:195777:228008,Clc1cc(-c2cncc(C3CC3)c2)cc(C2CC2)c1,DXGCKFZLZCEXMJ-UHFFFAOYSA-N
rxn:4:217367:228224,Cc1cc(C#N)cc(-c2n[nH]c3cc(F)cc([N+](=O)[O-])c23)c1Cl,JGBGPBYSJQJKDU-UHFFFAOYSA-N
rxn:4:217554:228224,Cc1cc([N+](=O)[O-])c2c(-c3cc(C#N)cc(C)c3Cl)n[nH]c2c1,HBJCIZAHIPSCIE-UHFFFAOYSA-N
rxn:4:217360:228224,Cc1cc(C#N)cc(-c2n[nH]c3cc(Cl)cc([N+](=O)[O-])c23)c1Cl,WQJMGAGNFUFRSY-UHFFFAOYSA-N
rxn:4:218144:222959,Cc1cc(-c2cc(F)cc3nn[nH]c23)ccc1C1CCNCC1,YCJRTIAYGLXCQT-UHFFFAOYSA-N
rxn:4:218243:227110,Cc1cc(-c2cc(C3CC3)c(C)cc2Cl)c2[nH]nnc2c1,BMRAMWHONBUCQV-UHFFFAOYSA-N
rxn:4:217357:228951,O=[N+]([O-])c1cc(-c2ccc(Cl)c(F)c2F)cc2[nH]nc(Cl)c12,JRGWQFWSXXUILL-UHFFFAOYSA-N
rxn:4:188172:228951,O=[N+]([O-])c1c(OC(F)F)cc(F)cc1-c1ccc(Cl)c(F)c1F,OEUDAMCVDBATCJ-UHFFFAOYSA-N
rxn:4:208362:227986,Clc1ccc(-c2ncc(C3CC3)[nH]2)cc1C1CC1,DUPVYNAQAQJPGG-UHFFFAOYSA-N
rxn:4:220837:226134,Cc1c(-c2c[nH]c3ncnc(C#N)c23)cc(C#N)cc1C1CC1,GWHIMXCIIJBMID-UHFFFAOYSA-N
rxn:4:191658:226336,CCC(=O)c1cc(-c2cc(C#N)c(C3CC3)cc2Cl)c[nH]1,XAPKPTDKXOOCDM-UHFFFAOYSA-N
rxn:4:192493:228842,Cc1c(-c2ccc(Cl)c(CN(C)C)c2)ccc(Cl)c1F,VICWOQGDPTVLRU-UHFFFAOYSA-N
rxn:4:218299:223007,Cc1cc(-c2cc(F)cc(C3CCNCC3)c2)cc2nn[nH]c12,BLUFWWUZXSILAP-UHFFFAOYSA-N
rxn:4:217360:228013,O=[N+]([O-])c1cc(Cl)cc2[nH]nc(-c3ccc(F)c(C4CC4)c3)c12,LKUNBHOZQMCBBW-UHFFFAOYSA-N
rxn:4:217456:228018,COc1cc(-c2cc(F)cc(C3CC3)c2)cc2nn[nH]c12,KFYUGMHFPCDPJQ-UHFFFAOYSA-N
rxn:4:195862:226340,N#Cc1cc(-c2cncc(C3CC3(F)F)c2)c(Cl)c(C2CC2)c1,FIEHJAPMZMXUGA-UHFFFAOYSA-N
rxn:4:210086:224985,N#Cc1nccc2c(Cl)cc(-c3ccc(C4CC4)c(-n4cccn4)c3)cc12,WHDXHJHZUQDGKC-UHFFFAOYSA-N
rxn:4:217236:226326,N#Cc1nccc2[nH]cc(-c3cccc(C4(C#N)CC4)c3F)c12,KCJFPSVVCHJDIS-UHFFFAOYSA-N
rxn:4:210086:229212,Cc1ccncc1-c1cc(Cl)c2ccnc(C#N)c2c1,TYBMSPOPFZUBGT-UHFFFAOYSA-N
rxn:4:202849:228627,CCc1ccc(Cl)c(-c2cc(C(=O)OC)[nH]c2C#N)c1,PVYNZFWHHSVPQM-UHFFFAOYSA-N
rxn:4:202849:228237,COC(=O)c1cc(-c2cnc(Cl)c(C(C)C)c2)c(C#N)[nH]1,BTSKGDZAOOZCSH-UHFFFAOYSA-N
rxn:4:191431:227798,N#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(F)c1C(F)(F)F,BFQYPMJTQGMTNW-UHFFFAOYSA-N
rxn:4:191424:227798,N#Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc(C(F)(F)F)c1F,PBOLHFKIGAZPIX-UHFFFAOYSA-N
rxn:4:218182:227026,N#Cc1ccc(-c2cc(F)c3cnc(Cl)nn23)cc1C1CC1,YPMBKOBDKXSOPI-UHFFFAOYSA-N
rxn:4:178626:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(Cl)ccc2OC(F)F)c1F,ZLNPMJSXFZNULV-UHFFFAOYSA-N
rxn:4:192030:226340,N#Cc1cc(-c2cnccc2OC2COC2)c(Cl)c(C2CC2)c1,HGKUJHKVSCZCII-UHFFFAOYSA-N
rxn:4:221022:225013,Clc1ncc2[nH]nc(-c3cc(-c4cncs4)cc(C4CC4)c3)c2n1,GYEWPNJAIXLFPE-UHFFFAOYSA-N
rxn:4:194933:227323,CCC(C)c1cc(-c2cc(C#N)oc2C)cnc1Cl,AHINUAWNQVNOAJ-UHFFFAOYSA-N
rxn:4:202849:226448,COC(=O)c1cc(-c2cnc(Cl)c(C3CCCC3)c2)c(C#N)[nH]1,CFHKEFUPZGFBDX-UHFFFAOYSA-N
rxn:4:195167:227798,O=[N+]([O-])c1cc(Cl)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F,IFHBUPVYIAIFOA-UHFFFAOYSA-N
rxn:4:188183:228958,O=[N+]([O-])c1c(F)ccc(-c2ccc(F)c(F)c2Cl)c1OC(F)F,OZADSTGFMZVDQY-UHFFFAOYSA-N
rxn:4:195525:226326,CCc1cc(Cl)ncc1-c1cccc(C2(C#N)CC2)c1F,NSCDBWYAZGUDNB-UHFFFAOYSA-N
rxn:4:205245:225603,CCc1cc(C#N)ncc1-c1cccc(C2(C#N)CCC2)c1F,JKVAMGAVOZUSNT-UHFFFAOYSA-N
rxn:4:210459:228876,Cc1cc(-c2cnn(C3CC3F)c2)c2ccnc(C#N)c2c1Cl,WLBMAFYBLVRNLH-UHFFFAOYSA-N
rxn:4:205245:228698,CCC(=O)c1ccc(-c2cnc(C#N)cc2CC)s1,OUYVDPODDLPATD-UHFFFAOYSA-N
rxn:4:217918:225573,COC(=O)c1cc(-c2ncnc(Cl)n2)cc(C2CC2)c1,NUEUIBRPUKWLNF-UHFFFAOYSA-N
rxn:4:202849:227798,COC(=O)c1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C#N)[nH]1,FRMGBTVMWRJHBK-UHFFFAOYSA-N
rxn:4:218167:228271,COc1cc(C)c(-c2c[nH]c3cnc(Cl)nc23)cc1F,VMNDXYZKICZOTO-UHFFFAOYSA-N
rxn:4:202849:223300,COC(=O)c1cc(-c2ccc3[nH]cc(C)c3c2)c(C#N)[nH]1,RHMYPAMKNRLGKV-UHFFFAOYSA-N
rxn:4:218167:222952,O=C(Nc1cccc(-c2c[nH]c3cnc(Cl)nc23)c1F)C(F)(F)F,GTZFYLNBCACQDJ-UHFFFAOYSA-N
rxn:4:218167:225601,N#CC1(c2ccc(-c3c[nH]c4cnc(Cl)nc34)c(F)c2)CCC1,PJPALGRENFPZEU-UHFFFAOYSA-N
rxn:4:218167:227233,COc1cc(-c2c[nH]c3cnc(Cl)nc23)ccc1CC#N,UYYNELOVANIECX-UHFFFAOYSA-N
rxn:4:218167:224015,Cc1cc(F)c(-c2c[nH]c3cnc(Cl)nc23)cc1S(=O)(=O)N1CCOCC1,LVNHPEREDHEVKF-UHFFFAOYSA-N
rxn:4:220574:225013,[N-]=[N+]=Nc1cccc(-c2cc(-c3cncs3)cc(C3CC3)c2)n1,JVOJIUBPAOVXAP-UHFFFAOYSA-N
rxn:4:191341:228147,CCCc1cc(-c2cccc(CC#N)c2Cl)cnc1Cl,CFBITUZURWIDME-UHFFFAOYSA-N
rxn:4:205118:225013,COc1cnc(C#N)c(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,LVZNVWKGHOLSLE-UHFFFAOYSA-N
rxn:4:191260:228147,C#Cc1cc(-c2cnc(Cl)c(CCC)c2)cc(C#C)n1,VSWWCFRTDXLXOS-UHFFFAOYSA-N
rxn:4:205393:228147,CCCc1cc(-c2c[nH]c(C(=O)N(C)C)c2)cnc1Cl,ISIIYWKFVPDERD-UHFFFAOYSA-N
rxn:4:221022:228880,N#Cc1cc(-c2n[nH]c3cnc(Cl)nc23)cc(Cl)n1,GCOQZCJXBZNRBS-UHFFFAOYSA-N
rxn:4:221022:228669,Clc1ncc2[nH]nc(-c3cnc4ccoc4c3)c2n1,XNPMJCFVFYKQEX-UHFFFAOYSA-N
rxn:4:191531:225013,COC(=O)c1cc(F)nc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,QTXGCLFSFRKRFW-UHFFFAOYSA-N
rxn:4:217918:226668,Fc1cc(-c2ncnc(Cl)n2)cc(-n2ccnc2)c1,JZXUIKFQGKXROB-UHFFFAOYSA-N
rxn:4:218167:226821,Fc1nc(-c2cscn2)ccc1-c1c[nH]c2cnc(Cl)nc12,DXWOKBBSUCVYPZ-UHFFFAOYSA-N
rxn:4:218167:227414,Clc1ncc2[nH]cc(-c3ccc(-c4ccncc4)s3)c2n1,OVUGZFFYWOYGRQ-UHFFFAOYSA-N
rxn:4:191633:227964,CC1(c2cncc(-c3c(F)c(CF)c(F)c([N+](=O)[O-])c3F)c2)CC1,FBFWIZRIBAMVLX-UHFFFAOYSA-N
rxn:4:199230:228147,CCCc1cc(-c2cc(C)c3c(c2)C(=O)C(=O)N3C)cnc1Cl,LMLBBVICKZDEPF-UHFFFAOYSA-N
rxn:4:218167:227175,Clc1ncc2[nH]cc(-c3ccc4c(Cl)nccc4c3)c2n1,CLZGDZUHTGXPGV-UHFFFAOYSA-N
rxn:4:204999:225013,N#CCc1ccncc1-c1cc(-c2cncs2)cc(C2CC2)c1,WZHKMIFROLGDJQ-UHFFFAOYSA-N
rxn:4:205245:227641,CCc1cc(C#N)ncc1-c1cn(-c2ccco2)nc1C,HFDIZZNYXWLWLN-UHFFFAOYSA-N
rxn:4:218326:225013,Cc1ccc2[nH]nnc2c1-c1cc(-c2cncs2)cc(C2CC2)c1,JONOEJKINJEKAC-UHFFFAOYSA-N
rxn:4:180292:228459,COc1ncc(-c2cccc(Cc3ccccc3C)c2)c(SC)n1,NJVULYQPUUBVIG-UHFFFAOYSA-N
rxn:4:200137:227641,COC(=O)Cc1ccc(-c2cn(-c3ccco3)nc2C)c(C#N)c1[N+](=O)[O-],APDWFOSPFODJME-UHFFFAOYSA-N
rxn:4:195608:227550,CCOc1ccc(-c2cc(C)cc([N+](=O)[O-])c2Cl)c(F)c1Cl,XEIRALPMOGOIAX-UHFFFAOYSA-N
rxn:4:188033:227323,CCC(C)c1cc(-c2cc(C(=O)OC)oc2C#N)cnc1Cl,LWSUJCHGIGEWGB-UHFFFAOYSA-N
rxn:4:210086:228215,Cc1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(F)c1C#N,KQBIQVJXCFSEOJ-UHFFFAOYSA-N
rxn:4:188033:227834,COC(=O)c1cc(-c2ccc(C3CC3)c(C)c2)c(C#N)o1,TZGWJGQIKRBJJL-UHFFFAOYSA-N
rxn:4:210086:228577,CC#Cc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,CDUBNVFOTWAIJL-UHFFFAOYSA-N
rxn:4:188033:228237,COC(=O)c1cc(-c2cnc(Cl)c(C(C)C)c2)c(C#N)o1,HXPSFBHUPGOFJS-UHFFFAOYSA-N
rxn:4:191629:227798,O=[N+]([O-])c1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c(C(F)(F)F)c1,OAQPYTZADBMNDH-UHFFFAOYSA-N
rxn:4:210137:227798,COc1n[nH]c2cccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c12,FOILPBGNSSQTNM-UHFFFAOYSA-N
rxn:4:191396:227798,N#CCc1c(F)c(Cl)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F,CUOBUPMFZKZMTN-UHFFFAOYSA-N
rxn:4:179429:226340,N#Cc1cc(-c2cccc(C(=O)C3CC3)c2F)c(Cl)c(C2CC2)c1,KIYLYEBMBNKESM-UHFFFAOYSA-N
rxn:4:196522:226340,N#Cc1cc(-c2cncc(C3CCOC3)c2)c(Cl)c(C2CC2)c1,BCWBIQSRMPTIPS-UHFFFAOYSA-N
rxn:4:191633:223282,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(F)c(Cl)c3[nH]ncc23)c1F,QPFSGEAUHWCTIW-UHFFFAOYSA-N
rxn:4:202845:227787,N#CCc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1C#N,UQFQBDZTZCUAEF-UHFFFAOYSA-N
rxn:4:201252:228380,COC(=O)c1c(C#N)ccc(-c2ccc(C#N)c(Cl)c2F)c1[N+](=O)[O-],JSFZWJQKCGVGOL-UHFFFAOYSA-N
rxn:4:212428:227988,O=c1onc2n1-c1cc(-c3cccc(C4CC4)c3F)ccc1OC2,KRLKBSFPADGXMB-UHFFFAOYSA-N
rxn:4:179549:226337,CC(C)Oc1cccc(-c2cc(C3CC3)cc(C#N)c2Cl)c1Cl,PZLIISNEXYPRIS-UHFFFAOYSA-N
rxn:4:201252:228410,COC(=O)c1c(C#N)ccc(-c2ccc(OC)c(F)c2Cl)c1[N+](=O)[O-],SMTLKEQGZNCSPH-UHFFFAOYSA-N
rxn:4:194805:228175,CCOc1cccc(-c2ccc3c4c(cccc24)C(=O)N(OC(C)=O)C3=O)c1Cl,BEWOXEZWRXAFAC-UHFFFAOYSA-N
rxn:4:210458:226327,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(C2(C#N)CC2)cc1Cl,OOBBCMNTDHIMDT-UHFFFAOYSA-N
rxn:4:194343:225762,CCn1c(=O)oc2cc(-c3cc(Cl)c(F)c(OCC(C)C)c3)c(OC)cc21,KMKLMTMGIMWCJJ-UHFFFAOYSA-N
rxn:4:220564:227112,Cc1cc(C2CC2)c(Cl)cc1-c1n[nH]c([N+](=O)[O-])n1,ZAAKQGTVINGYNP-UHFFFAOYSA-N
rxn:4:196882:227116,Cc1c(Cl)cc(C2CC2)cc1-c1ccc(C2CC(=O)CC(=O)C2)nc1,NKLJAQHVJOJNMI-UHFFFAOYSA-N
rxn:4:196882:227117,Cc1cc(C2CC2)cc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c1F,SAYXSSVFEPNQDA-UHFFFAOYSA-N
rxn:4:220569:229316,Cc1csc(-c2nc([N+](=O)[O-])nn2C)n1,BVRYCBVOQNMPPQ-UHFFFAOYSA-N
rxn:4:178282:228950,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(Cl)ccc(F)c1F,RPEOZLSHTWHYJK-UHFFFAOYSA-N
rxn:4:178778:223386,O=C(c1c(-c2cc(/C=N/O)ccc2Cl)ccc(Cl)c1F)C(F)(F)F,OXHXWUOURWHKEV-GEVRCRHISA-N
rxn:4:201252:227774,COC(=O)c1c(C#N)ccc(-c2cc(Cl)ncc2C(F)(F)F)c1[N+](=O)[O-],FZNFHVZSKYCNLA-UHFFFAOYSA-N
rxn:4:189208:228447,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cccc(C(F)F)c2F)cc1Cl,IZAKEVKCIMJDTE-UHFFFAOYSA-N
rxn:4:210030:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc(Cl)c2c(C#N)nccc12,PXLDJXXLFFAEMG-UHFFFAOYSA-N
rxn:4:214547:227720,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2ccc(OC(F)F)cc2Cl)cc1,TXXFLNOPFHEBKF-UHFFFAOYSA-N
rxn:4:201252:229114,COC(=O)c1c(C#N)ccc(-c2cc(C)ncc2F)c1[N+](=O)[O-],CGDPEFAHWVSTNY-UHFFFAOYSA-N
rxn:4:201252:229111,COC(=O)c1c(C#N)ccc(-c2cnc(Cl)cc2C)c1[N+](=O)[O-],IPUIMULFHMZTDG-UHFFFAOYSA-N
rxn:4:211503:223923,CN(C(=O)c1cc(-c2cc(Cl)c3cn[nH]c3c2)ccc1F)C1CCCCC1,YIUMBJONTIERBD-UHFFFAOYSA-N
rxn:4:176558:226340,N#Cc1cc(-c2ccc(OC[C@@H]3CO3)cc2F)c(Cl)c(C2CC2)c1,SMJOLUAYCBWGCC-CQSZACIVSA-N
rxn:4:210086:228216,N#Cc1nccc2c(Cl)cc(-c3cncc(C4CC4)c3Cl)cc12,DDCVTFORONWNLN-UHFFFAOYSA-N
rxn:4:210086:229209,Cc1cnccc1-c1cc(Cl)c2ccnc(C#N)c2c1,LEPMRGGFHGHMBI-UHFFFAOYSA-N
rxn:4:198289:225603,Cc1c(Cl)ncc(-c2cccc(C3(C#N)CCC3)c2F)c1F,WTDWZIZOBWOIGR-UHFFFAOYSA-N
rxn:4:210086:225771,COc1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(F)c1OC(C)C,LIDUIYLBNUHUFN-UHFFFAOYSA-N
rxn:4:196500:226340,N#Cc1cc(-c2cc(C3CCOC3)ccn2)c(Cl)c(C2CC2)c1,WNADYRRAIRAHOV-UHFFFAOYSA-N
rxn:4:217221:227676,COc1c(F)c(-c2ccc([N+](=O)[O-])c3nonc23)cc(C)c1Cl,HANPPXCVKWXFAF-UHFFFAOYSA-N
rxn:4:188033:227115,COC(=O)c1cc(-c2cc(C)c(C3CC3)cc2F)c(C#N)o1,MUWVERGVZZFKNQ-UHFFFAOYSA-N
rxn:4:188744:228216,COc1cc(-c2cncc(C3CC3)c2Cl)ccc1C=C[N+](=O)[O-],OYBDCYXZUAVECY-UHFFFAOYSA-N
rxn:4:188033:226190,COC(=O)c1cc(-c2ccc(C3CCCC3)cc2F)c(C#N)o1,RCROZGYDGLRVAI-UHFFFAOYSA-N
rxn:4:191769:227505,COc1c(-c2ccc(/C=C/[N+](=O)[O-])cc2)cc(Cl)cc1[N+](=O)[O-],WFIKPPJDBUHIDS-VOTSOKGWSA-N
rxn:4:185770:229013,NOCCOc1ccc(-c2sccc2C2CC2)cc1Cl,XNFQYHAXWBJLRX-UHFFFAOYSA-N
rxn:4:210086:226423,N#Cc1nccc2c(Cl)cc(-c3ccc(Cl)c(N4CCCC4)c3)cc12,OEDIMNTVFVPTKH-UHFFFAOYSA-N
rxn:4:210086:228876,N#Cc1nccc2c(Cl)cc(-c3cnn(C4CC4F)c3)cc12,VKQNDQZSTBEHNK-UHFFFAOYSA-N
rxn:4:210086:228936,Cc1c(Cl)cnc(F)c1-c1cc(Cl)c2ccnc(C#N)c2c1,OTCZEEYJRZRHMQ-UHFFFAOYSA-N
rxn:4:191426:227798,N#Cc1cc(C(F)(F)F)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F,BOHKRDFEHXWDDK-UHFFFAOYSA-N
rxn:4:210105:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c1,VIQKAGARFFXJRW-UHFFFAOYSA-N
rxn:4:218182:227462,Fc1cc(-c2cnc3c(Cl)nccc3c2)n2nc(Cl)ncc12,AJGMWJLMRUOUCW-UHFFFAOYSA-N
rxn:4:195167:227795,O=[N+]([O-])c1cc(Cl)cc(-c2ccc(F)c([N+](=O)[O-])c2F)c1F,BEMRLOMRJBCWIV-UHFFFAOYSA-N
rxn:4:188608:226941,CCOc1ccc(-c2cccc3cnc(C)cc23)c(F)c1[N+](=O)[O-],NGSRHBDXEXOLCO-UHFFFAOYSA-N
rxn:4:210005:222863,CCCCNC(=O)c1cc(-c2ccc3ccnc(C#N)c3c2)ccc1Cl,IIPKHDHWABMAPS-UHFFFAOYSA-N
rxn:4:202849:227323,CCC(C)c1cc(-c2cc(C(=O)OC)[nH]c2C#N)cnc1Cl,VQTGSAOIRYHXTA-UHFFFAOYSA-N
rxn:4:201252:229101,COC(=O)c1c(C#N)ccc(-c2c(C)ccnc2Cl)c1[N+](=O)[O-],FDQHPYGJPKHRRU-UHFFFAOYSA-N
rxn:4:191344:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(CC#N)c(F)c1,PSXWKRKMPLSEQI-UHFFFAOYSA-N
rxn:4:181094:226043,COc1c(F)cc(Cl)c(-c2ccc(SC)cc2F)c1[N+](=O)[O-],RGYRPFZNFRMCGW-UHFFFAOYSA-N
rxn:4:220564:229291,Cc1csc(-c2n[nH]c([N+](=O)[O-])n2)c1,ACUSUYRRKAMRII-UHFFFAOYSA-N
rxn:4:179201:226043,COc1c(SC)ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,FZZRFCNKIFMPJO-UHFFFAOYSA-N
rxn:4:181072:226043,COc1c(F)cc(Cl)c(-c2cccc(SC)c2Cl)c1[N+](=O)[O-],MDZAOBWSJXKESI-UHFFFAOYSA-N
rxn:4:178282:228252,COc1ccc(C)c(F)c1-c1c(C)cc(OCC2(C)COC2)cc1C,BJQCXIHGKBZJEC-UHFFFAOYSA-N
rxn:4:201252:229123,COC(=O)c1c(C#N)ccc(-c2cc(Cl)ncc2C)c1[N+](=O)[O-],YNVHDULDOHGNIR-UHFFFAOYSA-N
rxn:4:201252:229119,COC(=O)c1c(C#N)ccc(-c2cncc(C)c2Cl)c1[N+](=O)[O-],FEDRJEVXSNHXIK-UHFFFAOYSA-N
rxn:4:181116:226043,COc1c(F)cc(Cl)c(-c2ccc(F)c(SC)c2Cl)c1[N+](=O)[O-],AMYPCAAEWLZPBD-UHFFFAOYSA-N
rxn:4:190601:225562,COc1cc2c(cc1-c1ccc(F)c(COC(C)(C)C)c1)oc(=O)n2CC(F)F,XXDQGHUETDRNEB-UHFFFAOYSA-N
rxn:4:195714:228168,CCOc1ccc(-c2cc(Cl)cc(S(N)(=O)=O)c2F)c(Cl)c1,BZGFYEXTDIFJJZ-UHFFFAOYSA-N
rxn:4:177177:228390,COC(=O)Cc1cc(C)c(-c2cc(OC)c(Cl)cc2F)cc1Cl,UZEFOEBHJHUIAF-UHFFFAOYSA-N
rxn:4:201252:229108,COC(=O)c1c(C#N)ccc(-c2cnc(Cl)c(C)c2)c1[N+](=O)[O-],IGBKVSMUSZOAQD-UHFFFAOYSA-N
rxn:4:220564:229267,Cc1nc(-c2n[nH]c([N+](=O)[O-])n2)sc1C,DNEUYTNNPSUDCV-UHFFFAOYSA-N
rxn:4:211327:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(Cl)cc2nsnc12,NIUUTIMWORJLBI-UHFFFAOYSA-N
rxn:4:178282:229040,Cc1cccc(-c2c(C)cc(OCC3(C)COC3)cc2C)c1Cl,NCBVAHVRFVFWHL-UHFFFAOYSA-N
rxn:4:191364:226043,COc1c(F)cc(Cl)c(-c2c(Cl)ccc(F)c2CC#N)c1[N+](=O)[O-],VOZYVQFWSNXGCQ-UHFFFAOYSA-N
rxn:4:195325:226043,COc1c(F)cc(Cl)c(-c2ccnc(Cl)c2SC)c1[N+](=O)[O-],IMJFUPSHXDMRBO-UHFFFAOYSA-N
rxn:4:212428:225203,Cc1cc(C2CC2)c(C(F)(F)F)cc1-c1ccc2c(c1)-n1c(noc1=O)CO2,XETFQRBZZRCMTD-UHFFFAOYSA-N
rxn:4:202849:223207,CCc1n[nH]c2ccc(-c3cc(C(=O)OC)[nH]c3C#N)cc12,HCETVEILYGGJNJ-UHFFFAOYSA-N
rxn:4:202849:227115,COC(=O)c1cc(-c2cc(C)c(C3CC3)cc2F)c(C#N)[nH]1,MZDOHMOIDJNTAH-UHFFFAOYSA-N
rxn:4:210086:227462,N#Cc1nccc2c(Cl)cc(-c3cnc4c(Cl)nccc4c3)cc12,LGEPQZADDNHQNU-UHFFFAOYSA-N
rxn:4:221021:228880,N#Cc1cc(-c2n[nH]c3c(Cl)ncnc23)cc(Cl)n1,VDLSUCWBRQUCQR-UHFFFAOYSA-N
rxn:4:210459:226326,Cc1cc(-c2cccc(C3(C#N)CC3)c2F)c2ccnc(C#N)c2c1Cl,LOPYDDUZTPFWNX-UHFFFAOYSA-N
rxn:4:178767:227798,O=C(c1c(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc(Cl)c1F)C(F)F,CYARXUQQRCXCTJ-UHFFFAOYSA-N
rxn:4:188159:228960,O=[N+]([O-])c1cc(F)cc(-c2cc(Cl)cc(F)c2F)c1OC(F)F,VVHZJJIOZNECQQ-UHFFFAOYSA-N
rxn:4:202849:223216,COC(=O)c1cc(-c2ccc3c(c2)CCC(=O)N3)c(C#N)[nH]1,NERASINSLOBQKO-UHFFFAOYSA-N
rxn:4:178633:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c(Cl)cccc2OC(F)F)c1F,CCWIQODDRNFOFN-UHFFFAOYSA-N
rxn:4:188512:226340,CCCOc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,WUPYEFSOJWUQEF-UHFFFAOYSA-N
rxn:4:208301:229011,Cc1cc(C#N)ncc1-c1ccc(C2CC2)s1,QSDUNXRHKHQEMF-UHFFFAOYSA-N
rxn:4:210105:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c1,CGJNWENEKPYEHT-UHFFFAOYSA-N
rxn:4:210086:229099,Cc1ccnc(F)c1-c1cc(Cl)c2ccnc(C#N)c2c1,LKTXSRXARKKRIP-UHFFFAOYSA-N
rxn:4:191633:228948,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(Cl)c(F)cc2F)c1F,CLAMOQLKJVRWMA-UHFFFAOYSA-N
rxn:4:202845:227798,N#CCc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1C#N,IRJRECXOZPLPQB-UHFFFAOYSA-N
rxn:4:195188:227798,O=[N+]([O-])c1cc(F)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F,RQJIAWVWOXVXMB-UHFFFAOYSA-N
rxn:4:202849:223243,COC(=O)c1cc(-c2cc3[nH]ncc3cc2OC)c(C#N)[nH]1,ZYOJOKUFXHHALA-UHFFFAOYSA-N
rxn:4:195392:225603,C#Cc1cc(C)c(-c2cccc(C3(C#N)CCC3)c2F)cn1,RPPVAURAUUAVAW-UHFFFAOYSA-N
rxn:4:218085:226340,N#Cc1cc(-c2n[nH]c3nccc(Cl)c23)c(Cl)c(C2CC2)c1,SQQLNLOEBASVDH-UHFFFAOYSA-N
rxn:4:178282:228433,COc1ccc(Cl)c(F)c1-c1c(C)cc(OCC2(C)COC2)cc1C,SKFDARLYPYGOMZ-UHFFFAOYSA-N
rxn:4:221279:229310,Cc1nc(-c2nc([N+](=O)[O-])nn2CCC#N)cs1,OURKBQZDLHDYCY-UHFFFAOYSA-N
rxn:4:191361:226043,COc1c(F)cc(Cl)c(-c2ccc(Cl)c(F)c2CC#N)c1[N+](=O)[O-],FNWPWLGWRQCXFF-UHFFFAOYSA-N
rxn:4:195165:223919,CN(C(=O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)cc1Cl)C1CCCCC1,CEPPEXHWORGUCV-UHFFFAOYSA-N
rxn:4:178282:227984,COc1ccc(-c2c(C)cc(OCC3(C)COC3)cc2C)c(C)c1C,AUQTXEMOCRRQGL-UHFFFAOYSA-N
rxn:4:182709:223262,CNC(=O)c1ccc(-c2cc(Cl)cc3c2OCC3=O)cc1Cl,VBLICZGXNDKPET-UHFFFAOYSA-N
rxn:4:220843:228943,O=[N+]([O-])c1cnn2cc(-c3c(F)ccc(Cl)c3F)cnc12,SMIVILUQJBTMFU-UHFFFAOYSA-N
rxn:4:175210:222400,CCCCCc1ccc(F)c(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1,DWGMZVUSEUKYJB-UHFFFAOYSA-N
rxn:4:178779:223385,O=C(c1c(F)ccc(Cl)c1-c1cc(C=NO)ccc1Cl)C(F)(F)F,RSXNBSKMIDYXEG-UHFFFAOYSA-N
rxn:4:217357:228950,O=[N+]([O-])c1cc(-c2c(Cl)ccc(F)c2F)cc2[nH]nc(Cl)c12,KQYXSNWDFBUAOU-UHFFFAOYSA-N
rxn:4:201252:228441,COC(=O)c1c(C#N)ccc(-c2ccc(SC)c(F)c2Cl)c1[N+](=O)[O-],VNAVKHXEWSHSMV-UHFFFAOYSA-N
rxn:4:220564:229079,O=[N+]([O-])c1nc(-c2csc(C3CC3)n2)n[nH]1,GPXUASPBXVYUID-UHFFFAOYSA-N
rxn:4:194805:227511,CC(=O)ON1C(=O)c2cccc3c(-c4ccnc(OC(C)C)c4Cl)ccc(c23)C1=O,ATBHVRYNLSOCSA-UHFFFAOYSA-N
rxn:4:220843:228959,O=[N+]([O-])c1cnn2cc(-c3c(F)ccc(F)c3Cl)cnc12,NFMVAFMIDUOPEO-UHFFFAOYSA-N
rxn:4:210460:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(C)c2c(Cl)c(C#N)cnc12,YBIKCWZEERHBDT-UHFFFAOYSA-N
rxn:4:191741:226043,COc1c(F)cc(Cl)c(-c2ccc(C)nc2OC(F)F)c1[N+](=O)[O-],DCCJTPQHMFRXLD-UHFFFAOYSA-N
rxn:4:220564:229293,Cc1cc(-c2n[nH]c([N+](=O)[O-])n2)cs1,VXIKFFOJHIRXRI-UHFFFAOYSA-N
rxn:4:201252:228938,COC(=O)c1c(C#N)ccc(-c2c(C)cnc(Cl)c2F)c1[N+](=O)[O-],QBOLJYHFUCNHSO-UHFFFAOYSA-N
rxn:4:178282:228000,COc1cc(C)c(C)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,JMGBIXNISOCFJP-UHFFFAOYSA-N
rxn:4:181838:222400,CC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1,KEECCAPZIDHBKB-UHFFFAOYSA-N
rxn:4:201265:228207,COC(=O)c1cc(-c2cc(C3CC3)cnc2F)cc(C#N)c1[N+](=O)[O-],RBIOLHSTOITVFX-UHFFFAOYSA-N
rxn:4:205245:226326,CCc1cc(C#N)ncc1-c1cccc(C2(C#N)CC2)c1F,YBNQGLJSUIYMNH-UHFFFAOYSA-N
rxn:4:205245:229011,CCc1cc(C#N)ncc1-c1ccc(C2CC2)s1,UBIODKXSQMXKAF-UHFFFAOYSA-N
rxn:4:208319:226043,COc1c(F)cc(Cl)c(-c2cc(C)c(Cl)nc2C#N)c1[N+](=O)[O-],SPSKSRZMVKZVEZ-UHFFFAOYSA-N
rxn:4:185770:228004,NOCCOc1ccc(-c2ccc(C3CC3)c(Cl)c2)cc1Cl,KMCMOSSHSCJWLV-UHFFFAOYSA-N
rxn:4:202849:227101,COC(=O)c1cc(-c2cc(C)c(C3CC3)cc2Cl)c(C#N)[nH]1,QRBIFRGMCFXZQY-UHFFFAOYSA-N
rxn:4:210086:228995,CCc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,HIRJWBILOBVJRK-UHFFFAOYSA-N
rxn:4:210142:227798,CSc1n[nH]c2cccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c12,HXYORZIJAYITJY-UHFFFAOYSA-N
rxn:4:210086:229057,N#Cc1nccc2c(Cl)cc(-c3cnn(C4CC4)c3)cc12,WJKZABIGGLWJQR-UHFFFAOYSA-N
rxn:4:220837:227676,COc1c(F)c(-c2c[nH]c3ncnc(C#N)c23)cc(C)c1Cl,QHLZCTIDXNLVFG-UHFFFAOYSA-N
rxn:4:188033:227107,COC(=O)c1cc(-c2cc(C)cc(C3CC3)c2F)c(C#N)o1,MPMUSWDYIKRRMY-UHFFFAOYSA-N
rxn:4:192048:226340,N#Cc1cc(-c2cncc(C(=O)C3CC3)c2)c(Cl)c(C2CC2)c1,ZXDQZXLQLJQISM-UHFFFAOYSA-N
rxn:4:217356:226246,CCCCOc1cccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,AQMCUJZORDIKOD-UHFFFAOYSA-N
rxn:4:221021:227323,CCC(C)c1cc(-c2n[nH]c3c(Cl)ncnc23)cnc1Cl,SFTRWQMZXURHNI-UHFFFAOYSA-N
rxn:4:210086:227518,COc1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(F)c1C#N,VTCSFNJPRIZSFL-UHFFFAOYSA-N
rxn:4:210105:227780,O=[N+]([O-])c1ccc(F)c(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c1F,AXUWGCQOZIMCKW-UHFFFAOYSA-N
rxn:4:202849:223316,COC(=O)c1cc(-c2ccc3[nH]nc(C)c3c2)c(C#N)[nH]1,CCJBXEHHUOOYFF-UHFFFAOYSA-N
rxn:4:179378:226340,N#Cc1cc(-c2cccc(C(=O)C3CC3)c2)c(Cl)c(C2CC2)c1,JZNVJIUCSOYCCY-UHFFFAOYSA-N
rxn:4:196613:226337,N#Cc1cc(C2CC2)cc(-c2cncc(C3COCCO3)c2)c1Cl,XMCZUUAJHFNULM-UHFFFAOYSA-N
rxn:4:202849:227793,COC(=O)c1cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(C#N)[nH]1,UNWKCQNBFJYBKE-UHFFFAOYSA-N
rxn:4:210086:222863,CCCCNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1Cl,PQYVBTWLHCECEY-UHFFFAOYSA-N
rxn:4:210086:222772,N#Cc1nccc2c(Cl)cc(-c3ccc(Cl)c(C(=O)NC4CCCC4)c3)cc12,VVTLZYRPLVSPQO-UHFFFAOYSA-N
rxn:4:188608:227176,CCOc1ccc(-c2ccc3ccnc(Cl)c3c2)c(F)c1[N+](=O)[O-],VBUXDLBARJQRFX-UHFFFAOYSA-N
rxn:4:198906:226340,N#Cc1cc(-c2cncc3c2CCCO3)c(Cl)c(C2CC2)c1,UUPGRAXFSXPIBZ-UHFFFAOYSA-N
rxn:4:202849:223319,COC(=O)c1cc(-c2cc(C)c3[nH]ncc3c2)c(C#N)[nH]1,MQOTXCSTNMROTB-UHFFFAOYSA-N
rxn:4:210105:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c1F,PMDDYQYSTWPTNK-UHFFFAOYSA-N
rxn:4:202849:223324,COC(=O)c1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)[nH]1,OTLGYHSQSOSAQK-UHFFFAOYSA-N
rxn:4:202849:227986,COC(=O)c1cc(-c2ccc(Cl)c(C3CC3)c2)c(C#N)[nH]1,KQRSVJQRWPGSBD-UHFFFAOYSA-N
rxn:4:192024:226340,N#Cc1cc(-c2cc(OC3COC3)ccn2)c(Cl)c(C2CC2)c1,MEBUVBFUZBCBAM-UHFFFAOYSA-N
rxn:4:202849:223328,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2)c(C#N)[nH]1,CVJJPWGWBZMPGI-UHFFFAOYSA-N
rxn:4:210086:223037,N#Cc1nccc2c(Cl)cc(-c3ccc(Cl)c(C(=O)NC4CC4)c3)cc12,DXZNYQTZOAYILJ-UHFFFAOYSA-N
rxn:4:210086:223025,CCCNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1Cl,TWRBXJUIQCNDAN-UHFFFAOYSA-N
rxn:4:196522:226337,N#Cc1cc(C2CC2)cc(-c2cncc(C3CCOC3)c2)c1Cl,AYZJDRWOKQCGTQ-UHFFFAOYSA-N
rxn:4:202849:227949,COC(=O)c1cc(-c2cc(C)c(C#N)c(C)c2)c(C#N)[nH]1,DIBKUMYQMRKKGF-UHFFFAOYSA-N
rxn:4:202849:228147,CCCc1cc(-c2cc(C(=O)OC)[nH]c2C#N)cnc1Cl,POWCXLJOFXOIPI-UHFFFAOYSA-N
rxn:4:191633:228959,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2c(F)ccc(F)c2Cl)c1F,WPRSYEGGNBRLFG-UHFFFAOYSA-N
rxn:4:178768:227798,O=C(c1c(Cl)ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F)C(F)F,CUKQOVMPZHMBFX-UHFFFAOYSA-N
rxn:4:192314:226340,N#Cc1cc(-c2cncc(OC3CCC3)c2)c(Cl)c(C2CC2)c1,OYZUEOSENJVVHW-UHFFFAOYSA-N
rxn:4:211600:228237,CC(C)c1cc(-c2c[nH]c3cncc(F)c23)cnc1Cl,IYHITDRYZNWAKA-UHFFFAOYSA-N
rxn:4:196161:226340,N#Cc1cc(-c2cncc(C3OCCO3)c2)c(Cl)c(C2CC2)c1,WXBHMFUVXVHLFS-UHFFFAOYSA-N
rxn:4:221576:229206,CCc1cc(-c2nc([N+](=O)[O-])nn2CC#N)cs1,JZGAKLJCTPSBQG-UHFFFAOYSA-N
rxn:4:195713:226043,COc1c(F)cc(Cl)c(-c2cc(S(N)(=O)=O)c(Cl)cc2F)c1[N+](=O)[O-],WSFFSJJHYXRJDF-UHFFFAOYSA-N
rxn:4:178282:227355,CCOc1ccc(C)c(F)c1-c1c(C)cc(OCC2(C)COC2)cc1C,STEGDBMXTCSOMM-UHFFFAOYSA-N
rxn:4:177806:226326,Cc1ccc(-c2cccc(C3(C#N)CC3)c2F)cc1OCC(C)C,MQLWAJTTWXZXTJ-UHFFFAOYSA-N
rxn:4:191445:227112,CC(=O)Oc1ccc(-c2cc(Cl)c(C3CC3)cc2C)nc1,JHLZBYQUTQSWMK-UHFFFAOYSA-N
rxn:4:205079:228280,COc1cc(-c2ncc(OC(C)=O)cn2)c(C)cc1Cl,ZXZKRRFLIMABGD-UHFFFAOYSA-N
rxn:4:178282:227995,COc1c(C)cc(C)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,FHOGRYHSNQNRIF-UHFFFAOYSA-N
rxn:4:206219:228714,Cc1cnn(Cc2ccc(-c3cnc(C#N)cc3C)c(F)c2)c1,MMAIRVXAXZHLSY-UHFFFAOYSA-N
rxn:4:191727:226043,COc1c(F)cc(Cl)c(-c2cc(C)cnc2OC(F)F)c1[N+](=O)[O-],YJINJLURRKPXAX-UHFFFAOYSA-N
rxn:4:178282:228258,COc1c(F)ccc(C)c1-c1c(C)cc(OCC2(C)COC2)cc1C,YQAYDMHNCXKVHC-UHFFFAOYSA-N
rxn:4:178282:228277,COc1ccc(F)c(C)c1-c1c(C)cc(OCC2(C)COC2)cc1C,RKBJHBFJCOUHTQ-UHFFFAOYSA-N
rxn:4:215474:223922,Cc1cc(-c2ccc(Cl)c(C(=O)N(C)C3CCCCC3)c2)cnc1C1(C(F)(F)F)N=N1,ZTXRBINUSCEXBC-UHFFFAOYSA-N
rxn:4:190601:223923,COc1cc2c(cc1-c1ccc(F)c(C(=O)N(C)C3CCCCC3)c1)oc(=O)n2CC(F)F,LVIJUXPAQWXALX-UHFFFAOYSA-N
rxn:4:212428:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc2c(c1)-n1c(noc1=O)CO2,LHJNRVGWAAEVDP-UHFFFAOYSA-N
rxn:4:178282:227548,CCOc1ccc(F)c(F)c1-c1c(C)cc(OCC2(C)COC2)cc1C,LLVKKFQWWJEVLQ-UHFFFAOYSA-N
rxn:4:181414:226043,COc1cc(Cl)c(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1C,PUHVBHNSFCFWMH-UHFFFAOYSA-N
rxn:4:220564:223191,CNS(=O)(=O)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1F,KHGBPYRDRRWBJK-UHFFFAOYSA-N
rxn:4:195533:226043,CCc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(F)n1,IOOBCPUCGDJYSL-UHFFFAOYSA-N
rxn:4:195316:226043,COc1nc(Cl)ccc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],KAVNWUOKZKUBRY-UHFFFAOYSA-N
rxn:4:183198:223106,CC1(C)Cc2cccc(-c3cnc(N4CCC(O)C4)nc3Cl)c2C1,IQGFBMFHXMMZFV-UHFFFAOYSA-N
rxn:4:196041:228405,COc1cc(F)c(-c2ccc(F)cc2C2=NOC(=O)C2)cc1Cl,COBIDNHCCNSVPI-UHFFFAOYSA-N
rxn:4:209634:226340,N#Cc1cc(-c2cc(C3CCOCC3)nc(Cl)n2)c(Cl)c(C2CC2)c1,VAAGLFMNIUNDRC-UHFFFAOYSA-N
rxn:4:195707:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(F)c(S(N)(=O)=O)cc1Cl,PRVAYRSPLPGEER-UHFFFAOYSA-N
rxn:4:204345:228188,CCOC(=O)c1cnc2cc(-c3cccc(Cl)c3OCC)cnc2c1Cl,NTFQZUFALSHOOI-UHFFFAOYSA-N
rxn:4:218220:227335,CC(C)Oc1cc(Cl)ccc1-c1cc2[nH]n[n+]([O-])c2cc1F,IQOJQMCGUCQOJB-UHFFFAOYSA-N
rxn:4:205245:228004,CCc1cc(C#N)ncc1-c1ccc(C2CC2)c(Cl)c1,OEGKKWSOLSYSRJ-UHFFFAOYSA-N
rxn:4:201252:229234,COC(=O)c1c(C#N)ccc(-c2ccc(SC)s2)c1[N+](=O)[O-],MTVFUJFLVQIBSZ-UHFFFAOYSA-N
rxn:4:196882:226924,Cc1cc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c(C)c(C2CC2)c1,PLOAVBWWORKCCD-UHFFFAOYSA-N
rxn:4:204345:227828,CCOC(=O)c1cnc2cc(-c3cccc(C4CC4)c3C)cnc2c1Cl,UQQRJASARKKQNG-UHFFFAOYSA-N
rxn:4:208152:228380,N#Cc1ccc(-c2cnc([N+](=O)[O-])cc2Cl)c(F)c1Cl,GUIXXDKOSGYCGX-UHFFFAOYSA-N
rxn:4:205378:224833,N#Cc1nccc(-c2ccco2)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,JGJUKOZTFUVFJH-UHFFFAOYSA-N
rxn:4:217356:226245,CCCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1F,FYXUDZLEDWBQAB-UHFFFAOYSA-N
rxn:4:212166:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3c(c2)nc(Cl)n3C)c1[N+](=O)[O-],RNIKIMKAVRUUGB-UHFFFAOYSA-N
rxn:4:210327:227480,CCCOc1nccc(-c2cc(C#N)c(C)c3[nH]ccc23)c1Cl,JNUDQHGJGVIOIN-UHFFFAOYSA-N
rxn:4:195704:226043,COc1c(F)cc(Cl)c(-c2cc([N+](=O)[O-])c(F)c(C)c2F)c1[N+](=O)[O-],IJONMDOZEBILFT-UHFFFAOYSA-N
rxn:4:176563:227751,CCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)c(Cl)c2)cc1Cl,OCPKPVBPLGCDOA-UHFFFAOYSA-N
rxn:4:218132:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(Cl)ccc2nn[nH]c12,DDTVVYJFLHMOBB-UHFFFAOYSA-N
rxn:4:195167:223920,CN(C(=O)c1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c(Cl)c1)C1CCCCC1,DDDHCEZEEJHLDM-UHFFFAOYSA-N
rxn:4:210028:227100,Cc1cc(C2CC2)cc(F)c1-c1cccc2c(Cl)c(C#N)cnc12,RKHUEYIBFGTBPA-UHFFFAOYSA-N
rxn:4:196181:227111,Cc1cc(-c2c(C)cc(C3CC3)cc2Cl)c(F)c(S(N)(=O)=O)c1,IJSNKDGXPHIQCL-UHFFFAOYSA-N
rxn:4:210305:227798,C#Cc1nn(C)c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,QQSOUACEOHHLGG-UHFFFAOYSA-N
rxn:4:191396:225984,N#CCc1c(F)c(Cl)cc(-c2cnc(Cl)c(N3CCOCC3)c2)c1F,DARBUBBKFHHXFA-UHFFFAOYSA-N
rxn:4:211645:222952,O=C(Nc1cccc(-c2cc(F)cc3[nH]nc(Cl)c23)c1F)C(F)(F)F,VOYONDHIFBPLEF-UHFFFAOYSA-N
rxn:4:191396:223248,N#CCc1c(F)c(Cl)cc(-c2cnc3[nH]c(=O)ccc3c2)c1F,WRKVQHUIXHANOQ-UHFFFAOYSA-N
rxn:4:201252:223367,COC(=O)c1c(C#N)ccc(-c2cnc3[nH]ccc3c2F)c1[N+](=O)[O-],QBAPMKBLFLYCHF-UHFFFAOYSA-N
rxn:4:218003:227410,c1cc(-c2csc(-c3c[nH]c4cncnc34)c2)ccn1,UBIMNUAGZBITMQ-UHFFFAOYSA-N
rxn:4:218167:226340,N#Cc1cc(-c2c[nH]c3cnc(Cl)nc23)c(Cl)c(C2CC2)c1,RLXKTAWXAWCADM-UHFFFAOYSA-N
rxn:4:218167:228403,COc1c(F)ccc(-c2c[nH]c3cnc(Cl)nc23)c1F,VGKQRSOJZCQKPW-UHFFFAOYSA-N
rxn:4:210086:228588,CC#Cc1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccn1,KOQPMRHZGVJBDV-UHFFFAOYSA-N
rxn:4:201252:223413,COC(=O)c1c(C#N)ccc(-c2cncc3[nH]ccc23)c1[N+](=O)[O-],ZDIBBBVEXKFQTJ-UHFFFAOYSA-N
rxn:4:192548:226340,N#Cc1cc(-c2cncc(OC3CCOC3)c2)c(Cl)c(C2CC2)c1,OEXUVICHWUCLID-UHFFFAOYSA-N
rxn:4:178610:227445,COC(=O)c1ccc(-c2cnc(Cl)c(C3CCC3)c2)o1,QLZBCQSIRLROJZ-UHFFFAOYSA-N
rxn:4:201252:229106,COC(=O)c1c(C#N)ccc(-c2cc(C)cnc2F)c1[N+](=O)[O-],KRPRNSNGLINSRF-UHFFFAOYSA-N
rxn:4:201252:223324,COC(=O)c1c(C#N)ccc(-c2cc(C)c3cn[nH]c3c2)c1[N+](=O)[O-],GCKPMUHYAHUAAV-UHFFFAOYSA-N
rxn:4:191396:223385,N#CCc1c(F)c(Cl)cc(-c2cc(C=NO)ccc2Cl)c1F,XBSIJLOBZQSWAW-UHFFFAOYSA-N
rxn:4:188033:226189,COC(=O)c1cc(-c2ccc(C3CCCC3)c(F)c2)c(C#N)o1,WGUPZVJLGKAFCG-UHFFFAOYSA-N
rxn:4:210086:224775,N#Cc1nccc2c(Cl)cc(-c3cnc(C(F)(F)F)c(C4CCCC4)c3)cc12,FPHSCVBEVVRWHI-UHFFFAOYSA-N
rxn:4:205245:228340,CCc1cc(C#N)ncc1-c1sc(C2CC2)nc1OC,UMRRKYBHDIHOQY-UHFFFAOYSA-N
rxn:4:210086:229078,COc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,GDXTZMKNQFYVHK-UHFFFAOYSA-N
rxn:4:191425:227798,N#Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc(C(F)(F)F)c1F,XKRHQCFVLCMNEZ-UHFFFAOYSA-N
rxn:4:201252:228936,COC(=O)c1c(C#N)ccc(-c2c(F)ncc(Cl)c2C)c1[N+](=O)[O-],VOVWJAATJWFBPY-UHFFFAOYSA-N
rxn:4:210105:227793,O=[N+]([O-])c1cc(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c(F)cc1Cl,WGUPGSFBMBTUDT-UHFFFAOYSA-N
rxn:4:201252:228755,COC(=O)c1c(C#N)ccc(-c2cncc(OC)c2C)c1[N+](=O)[O-],OJYZDQPZQLFRRA-UHFFFAOYSA-N
rxn:4:195416:225013,CC(=O)c1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,UBOXXPVQHMBAGL-UHFFFAOYSA-N
rxn:4:217356:225766,CCCOc1c(F)cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(C)c1F,XLLCXRMZGWRTFN-UHFFFAOYSA-N
rxn:4:201250:223324,COC(=O)c1cc(C#N)cc(-c2cc(C)c3cn[nH]c3c2)c1[N+](=O)[O-],FVXIRPGTEMEUCH-UHFFFAOYSA-N
rxn:4:202849:223323,COC(=O)c1cc(-c2cc3[nH]ncc3cc2C)c(C#N)[nH]1,TVTAPDNOUKKDGF-UHFFFAOYSA-N
rxn:4:210086:229100,Cc1nccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1F,BFZGXHUSHQWXKL-UHFFFAOYSA-N
rxn:4:192491:228004,CN(C)Cc1cc(Cl)cc(-c2ccc(C3CC3)c(Cl)c2)c1,DDDAGYCATIVWCE-UHFFFAOYSA-N
rxn:4:209274:226337,N#Cc1cc(C2CC2)cc(-c2ncc(C3CCCC3)[nH]2)c1Cl,NNHOBKOQKOVGPE-UHFFFAOYSA-N
rxn:4:188183:228952,O=[N+]([O-])c1c(F)ccc(-c2ccc(F)c(Cl)c2F)c1OC(F)F,MCFXTQSJSCMQRE-UHFFFAOYSA-N
rxn:4:217357:228943,O=[N+]([O-])c1cc(-c2c(F)ccc(Cl)c2F)cc2[nH]nc(Cl)c12,IAEPZFGPXNWJOB-UHFFFAOYSA-N
rxn:4:217359:228004,O=[N+]([O-])c1cc2c(-c3ccc(C4CC4)c(Cl)c3)n[nH]c2cc1Cl,WUPHGFLDNHXCPT-UHFFFAOYSA-N
rxn:4:192491:227986,CN(C)Cc1cc(Cl)cc(-c2ccc(Cl)c(C3CC3)c2)c1,GOJVRMANSQFXOE-UHFFFAOYSA-N
rxn:4:188183:228940,O=[N+]([O-])c1c(F)ccc(-c2ccc(F)c(F)c2F)c1OC(F)F,FSFFGBLICWTWCR-UHFFFAOYSA-N
rxn:4:192491:228018,CN(C)Cc1cc(Cl)cc(-c2cc(F)cc(C3CC3)c2)c1,VTAHJLGAKZHRBO-UHFFFAOYSA-N
rxn:4:195777:226340,N#Cc1cc(-c2cncc(C3CC3)c2)c(Cl)c(C2CC2)c1,PFSKUFIFCKQZOS-UHFFFAOYSA-N
rxn:4:218243:227107,Cc1cc(-c2cc(C)cc3nn[nH]c23)c(F)c(C2CC2)c1,IGLRXMFPCJAFFO-UHFFFAOYSA-N
rxn:4:195273:225311,CC(=O)c1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)c[nH]1,DUCMTQJKARQKCS-UHFFFAOYSA-N
rxn:4:218363:227109,Cc1cc(Cl)c(C2CC2)cc1-c1c[nH]c2ncnc(C)c12,LUIWAFGYTFRJKP-UHFFFAOYSA-N
rxn:4:195777:223198,c1cc(CNC2CC2)cc(-c2cncc(C3CC3)c2)c1,BQDMFSJNXNCQAO-UHFFFAOYSA-N
rxn:4:220837:226339,N#Cc1cc(Cl)c(C2CC2)c(-c2c[nH]c3ncnc(C#N)c23)c1,TVCMJORLKSNHHS-UHFFFAOYSA-N
rxn:4:192466:227109,Cc1cc(Cl)c(C2CC2)cc1-c1ccc(CN(C)C)cc1,HFJNFALEBZAWEV-UHFFFAOYSA-N
rxn:4:188176:229119,Cc1cncc(-c2cc(F)c(OC(F)F)c([N+](=O)[O-])c2)c1Cl,XYFBUJXAMINPEP-UHFFFAOYSA-N
rxn:4:192467:228008,CN(C)Cc1cccc(-c2cc(Cl)cc(C3CC3)c2)c1,OFKAFDVPYOFFJA-UHFFFAOYSA-N
rxn:4:195273:226135,CC(=O)c1cc(-c2cc(C3CC3)c(C#N)cc2C)c[nH]1,CUKKHJSGYZPCTL-UHFFFAOYSA-N
rxn:4:192491:228013,CN(C)Cc1cc(Cl)cc(-c2ccc(F)c(C3CC3)c2)c1,VGPUSZCHNNZZBT-UHFFFAOYSA-N
rxn:4:179053:227794,CC(=O)C(=O)c1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1,RXLNKNFQEHFSBT-UHFFFAOYSA-N
rxn:4:219798:228427,COc1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c(F)c1Cl,KLPMDJACZIUCOL-UHFFFAOYSA-N
rxn:4:218184:227583,CCOc1ccc(-c2c(F)c(F)cc3nn[nH]c23)c(Cl)c1F,OSXSGYXAYSTROO-UHFFFAOYSA-N
rxn:4:217356:228625,CCc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1,LAQGBERSLRDLOO-UHFFFAOYSA-N
rxn:4:178660:227795,O=[N+]([O-])c1c(F)ccc(-c2cc(Cl)cc(F)c2OC(F)F)c1F,MPAHVLIFIJYSQQ-UHFFFAOYSA-N
rxn:4:188514:226340,CCOCc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,DXNOPDTYQGHPBL-UHFFFAOYSA-N
rxn:4:202849:226807,COC(=O)c1cc(-c2cnc(Cl)c(-n3ccnc3)c2)c(C#N)[nH]1,WCNANNICHKUPRF-UHFFFAOYSA-N
rxn:4:202849:223317,COC(=O)c1cc(-c2ccc3c(C)n[nH]c3c2)c(C#N)[nH]1,RIACISJHFJYNJT-UHFFFAOYSA-N
rxn:4:210459:225814,Cc1cc(-c2cccc(C3(C(F)(F)F)CC3)c2)c2ccnc(C#N)c2c1Cl,TVYGTBDWVYUYFG-UHFFFAOYSA-N
rxn:4:210459:229057,Cc1cc(-c2cnn(C3CC3)c2)c2ccnc(C#N)c2c1Cl,MZDQVURILIPMFJ-UHFFFAOYSA-N
rxn:4:210086:229148,N#Cc1nccc2c(Cl)cc(-c3cnn(CCF)c3)cc12,HRJPDUHLEHEZBR-UHFFFAOYSA-N
rxn:4:211115:228880,N#Cc1cc(-c2c[nH]cn2)cc(Cl)n1,QPPWMJZBRWJVQI-UHFFFAOYSA-N
rxn:4:205245:227623,CCc1cc(C#N)ncc1-c1ccc(-n2ccc(C)n2)s1,ISBXTKBJUZHYRK-UHFFFAOYSA-N
rxn:4:199046:226043,COc1c(F)cc(Cl)c(-c2ccc3ccnc(C)c3c2)c1[N+](=O)[O-],IAYMQTQZMSAOJW-UHFFFAOYSA-N
rxn:4:202848:227798,N#CCc1c(C#N)cccc1-c1ccc(Cl)c([N+](=O)[O-])c1F,TXVUDJPDYJUKFN-UHFFFAOYSA-N
rxn:4:208143:227550,CCOc1ccc(-c2cncc([N+](=O)[O-])c2Cl)c(F)c1Cl,WDUBCWJOSLDRJM-UHFFFAOYSA-N
rxn:4:185770:227692,COc1c(-c2ccc(OCCON)c(Cl)c2)cccc1[N+](=O)[O-],BCOBQUPXQIDQAJ-UHFFFAOYSA-N
rxn:4:217356:225737,CCCCOc1c(F)ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,MTVHTBJTMBVAPB-UHFFFAOYSA-N
rxn:4:217356:227980,O=[N+]([O-])c1cnc2c(-c3ccc(C4CC4)cc3F)cc(Cl)cn12,LATLADQSJAMBGA-UHFFFAOYSA-N
rxn:4:202849:229011,COC(=O)c1cc(-c2ccc(C3CC3)s2)c(C#N)[nH]1,OMSXUAAYJVPGAN-UHFFFAOYSA-N
rxn:4:196131:226340,N#Cc1cc(-c2ccnc(C3OCCO3)c2)c(Cl)c(C2CC2)c1,IDTQQQOKXLLFED-UHFFFAOYSA-N
rxn:4:218167:227410,Clc1ncc2[nH]cc(-c3cc(-c4ccncc4)cs3)c2n1,HEJZIMJPJXJFDE-UHFFFAOYSA-N
rxn:4:218167:225786,Fc1cc(-c2c[nH]c3cnc(Cl)nc23)ccc1Cn1cccn1,WOQKXABWWSTAOP-UHFFFAOYSA-N
rxn:4:202849:223146,COC(=O)c1cc(-c2cccc(C3CNCCO3)c2)c(C#N)[nH]1,PXKMSODSTFDRMC-UHFFFAOYSA-N
rxn:4:178768:228147,CCCc1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)cnc1Cl,QPGXECRYLSJDEY-UHFFFAOYSA-N
rxn:4:218167:222924,Cc1ccc(-c2c[nH]c3cnc(Cl)nc23)cc1S(=O)(=O)NC(C)C,IZKCUTYHTGEXBD-UHFFFAOYSA-N
rxn:4:218167:227030,N#Cc1ccc(-c2c[nH]c3cnc(Cl)nc23)c(C2CC2)c1,AAIWGKMDAILVME-UHFFFAOYSA-N
rxn:4:218167:227107,Cc1cc(-c2c[nH]c3cnc(Cl)nc23)c(F)c(C2CC2)c1,XFRUHVDVHFKUNK-UHFFFAOYSA-N
rxn:4:218167:228094,CCCOc1cncc(-c2c[nH]c3cnc(Cl)nc23)c1,KESGQLAFAKTBAB-UHFFFAOYSA-N
rxn:4:218167:227448,Fc1cc(-c2c[nH]c3cnc(Cl)nc23)ccc1C1COC1,VMEXVFKBSQLLKX-UHFFFAOYSA-N
rxn:4:218179:225013,Clc1ncc2ncc(-c3cc(-c4cncs4)cc(C4CC4)c3)c-2[nH]1,XTNSHTHMBZRHOA-UHFFFAOYSA-N
rxn:4:220586:225013,c1ncc(-c2cc(-c3ccc(-c4nn[nH]n4)o3)cc(C3CC3)c2)s1,TUALAQMLDZEGID-UHFFFAOYSA-N
rxn:4:218167:225283,CCC(C)c1cc(-c2c[nH]c3cnc(Cl)nc23)cnc1C(F)(F)F,GAZUMRBTFYORKO-UHFFFAOYSA-N
rxn:4:220586:228459,COc1ncc(-c2ccc(-c3nn[nH]n3)o2)c(SC)n1,JZYREZDSUNKWNX-UHFFFAOYSA-N
rxn:4:206495:225013,c1ncc(-c2cc(-c3cncc(CN4CCOCC4)c3)cc(C3CC3)c2)s1,STWAVYKPYOFNOI-UHFFFAOYSA-N
rxn:4:193270:227641,Cc1nn(-c2ccco2)cc1-c1cc(F)c(S(=O)(=O)N2CCCC2)cc1F,VUKKQSWDNSPILW-UHFFFAOYSA-N
rxn:4:217918:228861,Clc1ncnc(-c2cnc3scnc3c2)n1,JFFSLQHKGKWIDZ-UHFFFAOYSA-N
rxn:4:199189:225013,O=C1CCOCc2c1cncc2-c1cc(-c2cncs2)cc(C2CC2)c1,TXGSLRUFGAIPPC-UHFFFAOYSA-N
rxn:4:217918:228378,N#Cc1ccc(-c2ncnc(Cl)n2)c(F)c1F,QFTAEFITFOKIRC-UHFFFAOYSA-N
rxn:4:218167:226747,CCc1ncc(-c2c[nH]c3cnc(Cl)nc23)cc1C(F)(F)F,XWMBGTUKAASTKR-UHFFFAOYSA-N
rxn:4:191341:225369,COC(=O)c1cc(-c2cccc(CC#N)c2Cl)c(Cl)c([N+](=O)[O-])c1,KFGNCSMWQVEICU-UHFFFAOYSA-N
rxn:4:211560:225013,Fc1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)c2cn[nH]c2c1,PRXUXNLANTZMIK-UHFFFAOYSA-N
rxn:4:206432:227964,CC1(c2cncc(-c3cncc(S(=O)(=O)N4CCCC4)c3Cl)c2)CC1,KSQUHCACGILXES-UHFFFAOYSA-N
rxn:4:208021:228147,CCCc1cc(-c2nc(C#N)c(C)s2)cnc1Cl,MPHGKXMUVJLHSE-UHFFFAOYSA-N
rxn:4:191341:228237,CC(C)c1cc(-c2cccc(CC#N)c2Cl)cnc1Cl,CNXBYKCQVIWUAL-UHFFFAOYSA-N
rxn:4:200137:225013,COC(=O)Cc1ccc(-c2cc(-c3cncs3)cc(C3CC3)c2)c(C#N)c1[N+](=O)[O-],MQVDVJHMZJFOEB-UHFFFAOYSA-N
rxn:4:210276:225013,NS(=O)(=O)c1cc(F)c2nc(-c3cc(-c4cncs4)cc(C4CC4)c3)sc2c1,LIMXHWMGLGURSP-UHFFFAOYSA-N
rxn:4:218166:225013,Clc1ncnc2cc(-c3cc(-c4cncs4)cc(C4CC4)c3)[nH]c12,BXBIAIANUIASCR-UHFFFAOYSA-N
rxn:4:218167:227396,Clc1ncc2[nH]cc(-c3ccnc(-c4cccs4)c3)c2n1,ZICROACXXHMVKJ-UHFFFAOYSA-N
rxn:4:210458:225821,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(C2CC2)c(C(F)(F)F)c1,IMYXKLOMZDEIQB-UHFFFAOYSA-N
rxn:4:220843:228953,O=[N+]([O-])c1cnn2cc(-c3cc(F)cc(F)c3Cl)cnc12,OMKAUJAMFMGOKK-UHFFFAOYSA-N
rxn:4:208874:228421,COc1cc(Cl)cc(-c2c(C)nc(Cl)c([N+](=O)[O-])c2C)c1F,VFRFMGLALGYKOO-UHFFFAOYSA-N
rxn:4:198666:222769,O=C(NC1CCCC1)c1ccc(-c2cc3cccc(Cl)c3cn2)cc1F,PTAGGVQWQKPAHB-UHFFFAOYSA-N
rxn:4:195174:224833,O=[N+]([O-])c1ccc(F)c(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c1Cl,TXERFYAZKOVDMR-UHFFFAOYSA-N
rxn:4:220843:228952,O=[N+]([O-])c1cnn2cc(-c3ccc(F)c(Cl)c3F)cnc12,UHOINZZDXOITGI-UHFFFAOYSA-N
rxn:4:215473:222929,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(N2CCC(O)CC2)c1,FRQUOTXWQLOJGA-UHFFFAOYSA-N
rxn:4:191719:228405,COc1cc(F)c(-c2ccc(C=C[N+](=O)[O-])cc2)cc1Cl,XTSXBHWFIZVIQV-UHFFFAOYSA-N
rxn:4:215473:226286,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(Cl)c(OCC(C)C)c1,DWQONOYBQRJPFQ-UHFFFAOYSA-N
rxn:4:188642:223386,Cc1ccc([N+](=O)[O-])c(OC(F)F)c1-c1cc(/C=N/O)ccc1Cl,OZKAPXISGDMQTA-FBCYGCLPSA-N
rxn:4:208145:227793,O=[N+]([O-])c1cnc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1,MTQUUTKWCICVPD-UHFFFAOYSA-N
rxn:4:189208:226114,CCCC(=O)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(C)c1,KCYWYWYPSWASBY-UHFFFAOYSA-N
rxn:4:210290:227797,O=[N+]([O-])c1cc(F)c(Cl)cc1-c1cc(F)c2ncc([N+](=O)[O-])c(Cl)c2c1,OUGOFSHQJPHKDB-UHFFFAOYSA-N
rxn:4:218164:225821,FC(F)(F)c1cc(-c2c[nH]c3c(Cl)ncnc23)ccc1C1CC1,VOIAISRUPYPVSM-UHFFFAOYSA-N
rxn:4:195249:223920,CN(C(=O)c1ccc(-c2c(F)c(F)cc([N+](=O)[O-])c2F)c(Cl)c1)C1CCCCC1,KXSZAZNWKYASHC-UHFFFAOYSA-N
rxn:4:217491:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc2c(C#N)n[nH]c2c1C,SXFIDVBVSWFOKG-UHFFFAOYSA-N
rxn:4:178282:227564,COc1ccc(Cl)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1OC,CDGRPRHMAOVBKS-UHFFFAOYSA-N
rxn:4:210262:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cccc2c(Cl)c([N+](=O)[O-])cnc12,KGJIUPRETWNTLR-UHFFFAOYSA-N
rxn:4:214547:228251,COc1cc(Cl)c(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)cc1C,SQRFTTLTNCFMDE-UHFFFAOYSA-N
rxn:4:190285:223366,Cc1cc(C(=O)N(C)c2ccccc2C)ccc1-c1cc(Cl)c2cn[nH]c2c1,OVOFCRHJVOZYBR-UHFFFAOYSA-N
rxn:4:191227:227323,CCC(C)c1cc(-c2cc(C(=O)OC)no2)cnc1Cl,PGXIWKAFQJMOTO-UHFFFAOYSA-N
rxn:4:212428:228973,O=c1onc2n1-c1cc(-c3c(Cl)cnc(F)c3F)ccc1OC2,QHZKIKIYFXYLPI-UHFFFAOYSA-N
rxn:4:217356:226264,CCCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1,IOPQFOCYMQGMCT-UHFFFAOYSA-N
rxn:4:188494:228820,COC(=O)c1c(F)cc(-c2c(F)ccc(C)c2Cl)c([N+](=O)[O-])c1F,QUUMQEOGLXZBGE-UHFFFAOYSA-N
rxn:4:194936:225011,C#Cc1ncc(-c2cccc(C3(C#N)CCCC3)c2F)cc1Cl,ZNIHINFNLQMYEX-UHFFFAOYSA-N
rxn:4:192132:226340,CC(C)Oc1ccnc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,FHEKODRIIPCUMS-UHFFFAOYSA-N
rxn:4:210086:229107,Cc1cncc(F)c1-c1cc(Cl)c2ccnc(C#N)c2c1,PPQJXQYKRZOHJC-UHFFFAOYSA-N
rxn:4:205353:226340,N#Cc1cc(-c2cncc(C3(C#N)CC3)c2)c(Cl)c(C2CC2)c1,SLHQIDAMQYZVQE-UHFFFAOYSA-N
rxn:4:210086:228570,N#Cc1nccc2c(Cl)cc(-c3cncc(C4CC4)c3)cc12,NICRBNHUPMJBCY-UHFFFAOYSA-N
rxn:4:201252:228995,CCc1cncc(-c2ccc(C#N)c(C(=O)OC)c2[N+](=O)[O-])c1,HJTUIHCAWXIJQA-UHFFFAOYSA-N
rxn:4:196606:226337,CC1(c2cncc(-c3cc(C4CC4)cc(C#N)c3Cl)c2)OCCO1,FIKQJJNCNUYWST-UHFFFAOYSA-N
rxn:4:188371:223282,COc1c(CC#N)ccc(-c2cc(F)c(Cl)c3[nH]ncc23)c1Cl,NAEQPEQHAJJLEO-UHFFFAOYSA-N
rxn:4:201252:223319,COC(=O)c1c(C#N)ccc(-c2cc(C)c3[nH]ncc3c2)c1[N+](=O)[O-],JJRPREJPULHJDK-UHFFFAOYSA-N
rxn:4:188221:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(C(=O)C[N+](=O)[O-])cc1,ZLNAYUZSCALQIH-UHFFFAOYSA-N
rxn:4:185765:226340,COCCOc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,UFNNGWBFZGKGEF-UHFFFAOYSA-N
rxn:4:188173:227798,O=[N+]([O-])c1c(F)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1OC(F)F,FSKNZZCSPZITKC-UHFFFAOYSA-N
rxn:4:191633:228958,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(F)c(F)c2Cl)c1F,NLRPJKVINJHPGF-UHFFFAOYSA-N
rxn:4:217536:228402,CCn1cc(-c2ccc(Cl)c(OC)c2F)c2ncnc(Cl)c21,HQLRLHZPVCFHHC-UHFFFAOYSA-N
rxn:4:217356:228626,CCc1cccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,OSFYTTSPOKDSCL-UHFFFAOYSA-N
rxn:4:208301:225603,Cc1cc(C#N)ncc1-c1cccc(C2(C#N)CCC2)c1F,XPFPVWJRYFRSKS-UHFFFAOYSA-N
rxn:4:216389:225942,CC(C)c1ncc(-c2nc(Cl)cnc2C#N)cc1C(F)(F)F,HTVCSGCQPMPFCJ-UHFFFAOYSA-N
rxn:4:221892:227539,COc1cc(Cl)cc(OC)c1-c1c[nH]c2c(N=[N+]=[N-])nccc12,QQGPOVWGAKIFCX-UHFFFAOYSA-N
rxn:4:176558:226828,Cc1cc(Cl)c(-c2ccc(OC[C@@H]3CO3)cc2F)cc1C(F)(F)F,OOVPTYUKIWIMKT-LLVKDONJSA-N
rxn:4:182019:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(C2CC(=O)CC(=O)C2)cc1,YKXSMQKSTAEOCI-UHFFFAOYSA-N
rxn:4:195488:224833,Cc1c(F)ccc(C#N)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,RDOJNCRDBNHYIS-UHFFFAOYSA-N
rxn:4:182577:226043,COc1c(F)cc(Cl)c(-c2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-],RRKMCFBLDGUHJH-UHFFFAOYSA-N
rxn:4:178843:226043,COC(=O)c1cccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,MJZHXNIHYUJXEL-UHFFFAOYSA-N
rxn:4:191633:226853,COc1ccc(Cl)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1[N+](=O)[O-],KDOMJOGSXNSCGF-UHFFFAOYSA-N
rxn:4:210291:224170,O=[N+]([O-])c1cnc2cc(F)c(-c3ccc(OCCCN4CCCC4)c(Cl)c3)cc2c1Cl,KIKQSEPWVJXBNM-UHFFFAOYSA-N
rxn:4:204345:226926,CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3C)cnc2c1Cl,CZGJFQNZYSFINP-UHFFFAOYSA-N
rxn:4:185772:228244,COc1cc(C)c(-c2ccc(OCCON)c(F)c2)cc1Cl,MNDWKPVIJJNFEO-UHFFFAOYSA-N
rxn:4:189208:226923,Cc1cc(C2CC2)c(C)cc1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,IXNZFWLYMIZHAD-UHFFFAOYSA-N
rxn:4:188744:227120,COc1cc(-c2ccc(C3CCC3)cc2F)ccc1C=C[N+](=O)[O-],VWFSVWXQVJZGAS-UHFFFAOYSA-N
rxn:4:176558:226339,N#Cc1cc(Cl)c(C2CC2)c(-c2ccc(OC[C@@H]3CO3)cc2F)c1,HMWQZJJRGULAHE-CQSZACIVSA-N
rxn:4:202930:228013,CCOC(=O)c1cnc(-c2ccc(F)c(C3CC3)c2)nc1,QBRCVSXOQQWZOB-UHFFFAOYSA-N
rxn:4:210271:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc([N+](=O)[O-])c2cc(Cl)ncc12,LGXGVURRUGWXPX-UHFFFAOYSA-N
rxn:4:178791:226043,C#Cc1ccc(OC)c(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1,CFBIMRMCCSGCCV-UHFFFAOYSA-N
rxn:4:212162:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3nc(Cl)n(C)c3c2)c1[N+](=O)[O-],PDAOINBGMCVJSQ-UHFFFAOYSA-N
rxn:4:217491:222589,Cc1c(-c2ccc(OCCN3CCC(O)CC3)c(Cl)c2)ccc2c(C#N)n[nH]c12,KHYKESQRFJKVLW-UHFFFAOYSA-N
rxn:4:208874:227798,Cc1nc(Cl)c([N+](=O)[O-])c(C)c1-c1ccc(Cl)c([N+](=O)[O-])c1F,LTFZOXBPONUNEM-UHFFFAOYSA-N
rxn:4:199107:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2cc(Cl)ncc12,TUQLCXYVDDTPGL-UHFFFAOYSA-N
rxn:4:216026:227798,COc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(C#N)cnn2c1,MYLILGZJGZGQDA-UHFFFAOYSA-N
rxn:4:210095:222863,CCCCNC(=O)c1cc(-c2cc(F)c3ccnc(C#N)c3c2)ccc1Cl,NJKMGVZSVIHMEL-UHFFFAOYSA-N
rxn:4:211645:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(F)cc3[nH]nc(Cl)c23)c1F,BVEPSGWTVYNWSH-UHFFFAOYSA-N
rxn:4:216026:227794,COc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2c(C#N)cnn2c1,VBXJMGFCSBHEHI-UHFFFAOYSA-N
rxn:4:217551:225349,CCCOc1c(F)c(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(F)c1F,WIRABSASULEUMC-UHFFFAOYSA-N
rxn:4:191633:228953,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(F)cc(F)c2Cl)c1F,VYMHVGYXROCOPR-UHFFFAOYSA-N
rxn:4:195958:226043,COc1c(F)cc(Cl)c(-c2ccc(-c3cnco3)cc2Cl)c1[N+](=O)[O-],JYZQLKZTPSLCNF-UHFFFAOYSA-N
rxn:4:188744:228995,CCc1cncc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c1,HXCWNRUENUFWAA-UHFFFAOYSA-N
rxn:4:210086:222861,CCCCNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1F,KQLJXSYBNJQQBI-UHFFFAOYSA-N
rxn:4:210118:222863,CCCCNC(=O)c1cc(-c2cc3c(C#N)nccc3c(F)c2F)ccc1Cl,XJWYAOBCUNBHLO-UHFFFAOYSA-N
rxn:4:178664:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(OC(F)F)c(F)c2Cl)c1F,ZUUHXAOLBDHXNT-UHFFFAOYSA-N
rxn:4:210095:222772,N#Cc1nccc2c(F)cc(-c3ccc(Cl)c(C(=O)NC4CCCC4)c3)cc12,FHEZUIBXUPRWFP-UHFFFAOYSA-N
rxn:4:188189:229189,O=[N+]([O-])c1c(OC(F)F)ccc(-c2c(F)ccnc2Cl)c1F,OPUZGEGBDPNBEP-UHFFFAOYSA-N
rxn:4:217218:227798,N#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2nsnc12,OZYNHLWZPXOSKR-UHFFFAOYSA-N
rxn:4:195608:227571,CCOc1cc(F)c(-c2cc(C)cc([N+](=O)[O-])c2Cl)cc1Cl,WFKLQGGEJKMTQC-UHFFFAOYSA-N
rxn:4:191360:223386,N#CCc1cc(-c2cc(/C=N/O)ccc2Cl)c(F)cc1Cl,DKQCXKNVGRFNPC-DNTJNYDQSA-N
rxn:4:188744:223320,COc1cc(-c2cc(C)cc3[nH]ncc23)ccc1C=C[N+](=O)[O-],ABVUSJPPSMUKFP-UHFFFAOYSA-N
rxn:4:200129:229106,COC(=O)Cc1ccc(C#N)c(-c2cc(C)cnc2F)c1[N+](=O)[O-],KYHPNHKALJXPGQ-UHFFFAOYSA-N
rxn:4:210086:223153,CCNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1Cl,GRSWJJLMDFRXHO-UHFFFAOYSA-N
rxn:4:212428:227115,Cc1cc(-c2ccc3c(c2)-n2c(noc2=O)CO3)c(F)cc1C1CC1,VUNWHHSPMOMQGS-UHFFFAOYSA-N
rxn:4:190603:222878,COc1cc2c(cc1-c1ccc(F)c(C(=O)NC(C)(C)C)c1)oc(=O)n2CC(F)(F)F,QKMHAEJEPZOWOQ-UHFFFAOYSA-N
rxn:4:188744:228161,CCOc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(F)c1,DBERMHAWCPTAGL-UHFFFAOYSA-N
rxn:4:213484:227112,CCOC(=O)c1[nH]nc(-c2cc(Cl)c(C3CC3)cc2C)c1C#N,MAHSMIRRPIRYRL-UHFFFAOYSA-N
rxn:4:204345:228639,CCOC(=O)c1cnc2cc(-c3ccc(C)c(F)c3C)cnc2c1Cl,SQOBDBCKSJRKLK-UHFFFAOYSA-N
rxn:4:212055:227445,Cc1cc2c(Cl)n[nH]c2cc1-c1cnc(Cl)c(C2CCC2)c1,MNGLXNFTAHBEJX-UHFFFAOYSA-N
rxn:4:204345:228645,CCOC(=O)c1cnc2cc(-c3cc(C)c(Cl)cc3C)cnc2c1Cl,NOZJPCGSWOJDJK-UHFFFAOYSA-N
rxn:4:188418:223386,CCOc1c(C#N)cc(F)cc1-c1cc(/C=N/O)ccc1Cl,XLVMTULHWJZVGU-AWQFTUOYSA-N
rxn:4:195165:224128,CN(C(=O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)cc1)C1CCCCC1,UOUZQMAXQDJKRF-UHFFFAOYSA-N
rxn:4:210292:224171,O=[N+]([O-])c1cnc2ccc(-c3ccc(OCCCN4CCCC4)c(F)c3)c(F)c2c1Cl,VXKMHCCSVFAJOU-UHFFFAOYSA-N
rxn:4:189723:223366,CN(C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)c(Cl)c1)c1ccccc1,BAIUHUJPXKWMIO-UHFFFAOYSA-N
rxn:4:217357:227100,Cc1cc(C2CC2)cc(F)c1-c1cc([N+](=O)[O-])c2c(Cl)n[nH]c2c1,QSHWPPYVPGDKLR-UHFFFAOYSA-N
rxn:4:214418:228402,CCOC(=O)c1cnc(-c2ccc(Cl)c(OC)c2F)nn1,ISDBULKWNARCGL-UHFFFAOYSA-N
rxn:4:189208:227120,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(C3CCC3)cc2F)cc1Cl,JMFURASJQZVBSR-UHFFFAOYSA-N
rxn:4:212163:226043,COc1c(F)cc(Cl)c(-c2ccc3nc(Cl)n(C)c3c2F)c1[N+](=O)[O-],OORGVQSXUIHHOU-UHFFFAOYSA-N
rxn:4:201256:228936,COC(=O)c1ccc(-c2c(F)ncc(Cl)c2C)c(C#N)c1[N+](=O)[O-],NYAAQYDFFGTFQQ-UHFFFAOYSA-N
rxn:4:189208:228519,Cc1cc(C)c(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(C)c1,UYGQEBDTHBSYMB-UHFFFAOYSA-N
rxn:4:189208:228004,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(C3CC3)c(Cl)c2)cc1Cl,GTUPKOMTDHIHPS-UHFFFAOYSA-N
rxn:4:176563:227762,CCC(=O)Oc1ccc(-c2cccc(Cl)c2C(F)(F)F)cc1Cl,PGPDXLBCOOLKCP-UHFFFAOYSA-N
rxn:4:201252:229107,COC(=O)c1c(C#N)ccc(-c2c(C)cncc2F)c1[N+](=O)[O-],IHRZSLJAOOHAHB-UHFFFAOYSA-N
rxn:2:111503:112725,CCC(CC)(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,WDSWFWYCUBQRNY-UHFFFAOYSA-N
rxn:2:138879:143224,Cc1nc2c(NC(C)c3sccc3-c3c[nH]c4ccncc34)n[nH]c(=O)n2n1,KDHZGJBPAJQDMF-UHFFFAOYSA-N
rxn:2:138879:92488,Cc1nc2c(NC(C)c3cc(-c4ccsc4)cs3)n[nH]c(=O)n2n1,LOLUVAADIKZMML-UHFFFAOYSA-N
rxn:2:78151:172618,CC(Nc1cnc(=O)[nH]c1)c1cc(-c2cc3sccc3s2)cs1,JMKNZRFVKRCDGF-UHFFFAOYSA-N
rxn:2:136980:112725,CC(C)C(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,LLVTVFDVSXLXSW-UHFFFAOYSA-N
rxn:2:73951:143219,Cc1nc(-c2ccc(C(C)Nc3cn[nH]c(=O)c3)s2)c(C)s1,GNAJZAIXEPYWNU-UHFFFAOYSA-N
rxn:2:138879:135577,CCSCc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,VIJYJLPRRTUZPZ-UHFFFAOYSA-N
rxn:2:77440:134879,CC1(C)Cc2ssc(=S)c2C(Nc2cnon2)C1,GOGXSEUDPHEJLD-UHFFFAOYSA-N
rxn:2:153842:124368,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc(C3CC3)cc2)C2CC2)cc1,RGXCCHYPZUNSIK-UHFFFAOYSA-N
rxn:2:138879:156709,Cc1ccc2sc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2c1,VEVUIGMLNAFFNS-UHFFFAOYSA-N
rxn:2:81708:112725,CC(Cc1c[nH]cn1)NC1CCCc2ssc(=S)c21,BYKXRZFJUOBVJS-UHFFFAOYSA-N
rxn:2:147486:164881,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc2)c(OC)c1C,BEVXTUCJGGDDJL-UHFFFAOYSA-N
rxn:2:99550:134879,CCc1[nH]nnc1NC1CC(C)(C)Cc2ssc(=S)c21,YJEYJMICYUWMLZ-UHFFFAOYSA-N
rxn:2:125702:112725,Cc1ccc(C(NC2CCCc3ssc(=S)c32)c2cn[nH]c2)s1,HGJJYGICGXLICH-UHFFFAOYSA-N
rxn:2:73951:92488,CC(Nc1cn[nH]c(=O)c1)c1cc(-c2ccsc2)cs1,XYMPJQFZMVMNPH-UHFFFAOYSA-N
rxn:2:102859:112725,CCC(NC1CCCc2ssc(=S)c21)c1nnc[nH]1,LNDIKHHJONBCHZ-UHFFFAOYSA-N
rxn:2:95390:112725,Cc1n[nH]c(C(F)(F)CNC2CCCc3ssc(=S)c32)n1,VKJMUKQSIFTDKF-UHFFFAOYSA-N
rxn:2:138879:124273,Cc1nc2c(NC(C)c3ccc(-c4cnsc4)s3)n[nH]c(=O)n2n1,UYZPGUAOXXWHBN-UHFFFAOYSA-N
rxn:2:110284:112725,FC(F)(CNC1CCCc2ssc(=S)c21)c1cncnc1,VRDDUUZXKCWMEA-UHFFFAOYSA-N
rxn:2:153842:101264,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(CC(C)C)C2)cc1,VPYREWNNTURCPT-UHFFFAOYSA-N
rxn:2:110360:109025,Cc1csc(-c2cc(C(C)Nn3c(=O)[nH][nH]c3=O)cs2)c1,JKRBLIIWMINWGE-UHFFFAOYSA-N
rxn:2:98212:112725,C[C@@H](Cn1cnnn1)NC1CCCc2ssc(=S)c21,KCIKHADPUPPMQI-JAMMHHFISA-N
rxn:2:125845:115331,C=C=CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)cc1,UPFRAZHASCAWOL-UHFFFAOYSA-N
rxn:2:125845:149553,O=c1[nH]nc(NC2CCc3c(-c4ccoc4)cccc32)[nH]c1=O,KBLPNQABGIULPG-UHFFFAOYSA-N
rxn:2:125845:113325,Cc1cccc2c1CC(C)C2Nc1n[nH]c(=O)c(=O)[nH]1,HYCZNESLTKUDIO-UHFFFAOYSA-N
rxn:2:125845:81125,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccco2)s1,TUCOAJDEQGDWJP-UHFFFAOYSA-N
rxn:2:105725:116388,CC(=O)c1cc(C#CCSC(C)Nc2nnc(C)[nH]2)cs1,PODRHEFIHSBVLD-UHFFFAOYSA-N
rxn:2:160183:116388,CC(=O)c1cc(C#CCSC(C)Nc2nc3cc4ccccc4cc3c(=O)[nH]2)cs1,YOSCLPQJFFJVOW-UHFFFAOYSA-N
rxn:2:77440:115754,CSCC(Nc1cnon1)c1ccc2c(c1)CCCS2,UTSJXMGSSSIGLO-UHFFFAOYSA-N
rxn:2:110360:141988,Cc1cc(-c2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)s2)cs1,NORALCRVHIASOM-UHFFFAOYSA-N
rxn:2:125845:94314,Cc1cccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)csc12,HMHBYFVGTGCYJV-UHFFFAOYSA-N
rxn:2:125845:104330,Cc1cc(-c2cc[nH]c2)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,WHZABCALQKBZFW-UHFFFAOYSA-N
rxn:2:125845:98880,Cc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccc2nccn12,ZCJJQRIKBOQMPZ-UHFFFAOYSA-N
rxn:2:125845:155216,Cc1nccc2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc12,WAVFGHJIZQEEKR-UHFFFAOYSA-N
rxn:2:125845:157202,Cc1ccc2oc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c(C)c2c1,OKWMIDQWVDRSHU-UHFFFAOYSA-N
rxn:2:108887:93540,CCCSCC(Nc1nc(=O)cn[nH]1)c1cccs1,YZMMEZFLYLLJBA-UHFFFAOYSA-N
rxn:2:125845:71185,Cc1cc2c(cc1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,BCVDVNRQMATREC-UHFFFAOYSA-N
rxn:2:125845:173095,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2sc3ccccc3c2c1,AXRNBLLNPSOEKH-UHFFFAOYSA-N
rxn:2:125845:69829,CCc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,YYDSJFSOCBIEJC-UHFFFAOYSA-N
rxn:2:125845:124879,CCc1ccc(CC)c(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)c1,AHPPXJPZBFXWQQ-UHFFFAOYSA-N
rxn:2:125845:124713,CC(C)c1cccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,QFDJGJWNRPROIZ-UHFFFAOYSA-N
rxn:2:125845:81238,CC(C)c1ccc2c(c1)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,NWFSILOFMVJTTG-UHFFFAOYSA-N
rxn:2:125845:138214,CC(C)c1cccc2c1CCC2Nc1n[nH]c(=O)c(=O)[nH]1,ASLUJBGQGCSDCJ-UHFFFAOYSA-N
rxn:2:125845:85182,CCc1ccc(CC)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,AAGAIMKOFHCFBK-UHFFFAOYSA-N
rxn:2:125845:84719,CCc1cccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,CSEAQENYAQFWCY-UHFFFAOYSA-N
rxn:2:125845:155830,Cc1cc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cccc2cn1,XRVKRVRFWPNBLK-UHFFFAOYSA-N
rxn:2:125845:156709,Cc1ccc2sc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c(C)c2c1,FNSDOEYAOSHYRD-UHFFFAOYSA-N
rxn:2:125845:65814,Cc1ccc(-c2cccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)s1,RPERUEZYTDGRQT-UHFFFAOYSA-N
rxn:2:125845:143701,CCCc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)oc2ccc(C)cc12,XDNBXSYEJDKIIA-UHFFFAOYSA-N
rxn:2:125845:139886,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccco2)cc1,VLGMZJSXUWLOLB-UHFFFAOYSA-N
rxn:2:125845:100343,CCc1ccc(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)cc1CC,BWXJTWUCSCVFLJ-UHFFFAOYSA-N
rxn:2:125845:129594,Cc1ccc(C)c(C(CSC(C)(C)C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,UEKAHCMKRNSBOU-UHFFFAOYSA-N
rxn:2:125845:95623,Cc1ccc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)oc2c1,XCETXTAKFQXPHY-UHFFFAOYSA-N
rxn:2:125845:152230,COc1ccsc1-c1cccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)n1,CLNYFNWAGHAPFG-UHFFFAOYSA-N
rxn:2:117969:160494,Cc1csc(-c2cc(NC(C)c3ccc(-c4cc5nccc(=O)n5[nH]4)c(C)c3)[nH]n2)c1,UMCXFMVMXYCZMK-UHFFFAOYSA-N
rxn:2:117969:130887,CCc1ccc(C(CCN2CCOCC2)Nc2cc(-c3cc(C)cs3)n[nH]2)cc1,YUQBADKZCQKJLF-UHFFFAOYSA-N
rxn:2:117969:116292,Cc1csc(-c2cc(NC(C)c3sc(-c4cnccn4)nc3C)[nH]n2)c1,HFWATGAWCPUDSQ-UHFFFAOYSA-N
rxn:2:125845:170379,CC(C1CC1)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccc3[nH]ncc23)cc1,XRHPKWCKWLRRHF-UHFFFAOYSA-N
rxn:2:117866:170379,CC(C1CC1)C(Nc1cc(-c2cn[nH]c2)on1)c1ccc(-c2cccc3[nH]ncc23)cc1,KRYCNHCKJQJXOQ-UHFFFAOYSA-N
rxn:2:117969:127690,CCc1ccc(C(Cn2cccn2)Nc2cc(-c3cc(C)cs3)n[nH]2)cc1,QHORLMVTCIIVRV-UHFFFAOYSA-N
rxn:2:148561:169604,CC(Nc1c(N=O)c(=O)nc2sccn12)c1ccc(-c2ccc3ncsc3c2)s1,GDPIGIOQEFMOLC-UHFFFAOYSA-N
rxn:2:66651:169604,CSc1nc(NC(C)c2ccc(-c3ccc4ncsc4c3)s2)c(N=O)c(=O)[nH]1,KCRZRRNHJLDDQV-UHFFFAOYSA-N
rxn:2:125845:142192,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccs2)cn1,RZXZWFSQQVUXMU-UHFFFAOYSA-N
rxn:2:125845:144172,Cc1ccc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc2n1,AEBPHPNQKKXPCY-UHFFFAOYSA-N
rxn:2:124995:82536,CC(CCCc1cccs1)Nc1cc(-c2cccs2)n[nH]c1=O,YDKXWDDNNYRZFH-UHFFFAOYSA-N
rxn:2:96806:112725,C[C@@H](NC1CCCc2ssc(=S)c21)c1ccon1,KDYVYXLKIMSYQZ-YOXFSPIKSA-N
rxn:2:98955:160081,CC1CCCc2c1n[nH]c2NC(C)c1cn(C)c2nccc(C3CC3)c12,IZLQFUUFXUDHNM-UHFFFAOYSA-N
rxn:2:117969:159258,Cc1csc(-c2cc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)[nH]n2)c1,UNSPCNPBBFDIHV-UHFFFAOYSA-N
rxn:2:125845:117667,Cc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)sc2ccccc12,DLBLTSCYYIRMFM-UHFFFAOYSA-N
rxn:2:125845:103868,C=C=Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,RVRDZUFPDMFCOT-UHFFFAOYSA-N
rxn:2:125845:139570,COc1cccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c[nH]c12,YBPNBMQAICFJSM-UHFFFAOYSA-N
rxn:2:125845:136743,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccnn2C)cs1,FTFCRWHUNOZSPZ-UHFFFAOYSA-N
rxn:2:68809:116388,CC(=O)c1cc(C#CCSC(C)NC2(c3nnn[nH]3)CC2)cs1,OASHGGGPMGTHGS-UHFFFAOYSA-N
rxn:2:125845:137486,CCc1onc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc12,BPKSEAVJCWQFRX-UHFFFAOYSA-N
rxn:2:159507:116388,CC(=O)c1cc(C#CCSC(C)Nc2nc3[nH]c(-c4ccccc4)cc3c(=O)[nH]2)cs1,VZYJGLHZPHEDBJ-UHFFFAOYSA-N
rxn:2:125845:70956,Cc1c(-c2cccs2)cccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,VXUHMESTQVIGQU-UHFFFAOYSA-N
rxn:2:125845:88145,Cc1cc2c(c(C(C)(C)C)c1)OC(C)CC2Nc1n[nH]c(=O)c(=O)[nH]1,NTUIOUXYNDBHEB-UHFFFAOYSA-N
rxn:2:125845:158464,Cc1cc(-c2cccc3c2CCC3Nc2n[nH]c(=O)c(=O)[nH]2)cs1,OKMDMURHWUPYFS-UHFFFAOYSA-N
rxn:2:125845:171438,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccc3cccnc3c2)s1,SUHQMLCMXNGSQK-UHFFFAOYSA-N
rxn:2:125845:74854,CCCSc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,DZGVVCVVULNBEC-UHFFFAOYSA-N
rxn:2:125845:169604,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,JTUANBXMYGKFBD-UHFFFAOYSA-N
rxn:2:66651:159258,CSc1nc(NC(C)c2ncc(-c3ccc4ncsc4c3)s2)c(N=O)c(=O)[nH]1,RVQXYKLCHLJFIZ-UHFFFAOYSA-N
rxn:2:66651:166234,CSc1nc(NC(C)c2cnc(-c3ccc4ncsc4c3)s2)c(N=O)c(=O)[nH]1,ATKLHHYARSAAOK-UHFFFAOYSA-N
rxn:2:115804:166234,Cc1ccsc1NC(C)c1cnc(-c2ccc3ncsc3c2)s1,UANAAYZVOTTXRT-UHFFFAOYSA-N
rxn:2:80594:169604,CC(Nc1cc(=O)n2nccc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,IZFDFYUKHRWCLA-UHFFFAOYSA-N
rxn:2:80594:159258,CC(Nc1cc(=O)n2nccc2[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,IJGMHELDHJLMHJ-UHFFFAOYSA-N
rxn:2:119272:159258,CC(Nc1nnc(SCC2CC2)s1)c1ncc(-c2ccc3ncsc3c2)s1,VVIAFQTXWSTVDB-UHFFFAOYSA-N
rxn:2:117969:155996,Cc1csc(-c2cc(NC(C)c3ccc(-c4cc(OC(C)C)ncn4)s3)[nH]n2)c1,KEVXIWZRSXJPDY-UHFFFAOYSA-N
rxn:2:130370:170379,CC(C1CC1)C(Nc1cc(=O)c2[nH]nnc2[nH]1)c1ccc(-c2cccc3[nH]ncc23)cc1,ITLSPUVOFJYJKF-UHFFFAOYSA-N
rxn:2:117969:164585,Cc1csc(-c2cc(NC(C)c3[nH]c4c(C)cccc4c3C)[nH]n2)c1,ZBTGEVGANPWXJN-UHFFFAOYSA-N
rxn:2:141003:170379,CCc1cc2c(=O)[nH]c(NC(c3ccc(-c4cccc5[nH]ncc45)cc3)C(C)C3CC3)nc2s1,CSSPQUHOAGLNQE-UHFFFAOYSA-N
rxn:2:79588:170379,CC(C1CC1)C(Nc1nc2[nH]snc-2c(=O)n1)c1ccc(-c2cccc3[nH]ncc23)cc1,DQCUPEOSUPLRST-UHFFFAOYSA-N
rxn:2:97260:166234,CCCc1c(C)noc1NC(C)c1cnc(-c2ccc3ncsc3c2)s1,QVVBTBYKGBSRJJ-UHFFFAOYSA-N
rxn:2:98729:166234,CC(NCCCCc1nccs1)c1cnc(-c2ccc3ncsc3c2)s1,UQUNCHXEMLDDNH-UHFFFAOYSA-N
rxn:2:98469:159258,Cc1csc(-c2nnc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)s2)c1,FRIQFGVXNYXMDC-UHFFFAOYSA-N
rxn:2:151946:169604,CC(Nc1cc2nsnc2c2nsnc12)c1ccc(-c2ccc3ncsc3c2)s1,DDRCYLGNFATMFK-UHFFFAOYSA-N
rxn:2:89960:166234,Cc1ccn2cc(NC(C)c3cnc(-c4ccc5ncsc5c4)s3)nc2c1,BLXLQADWNCXWKW-UHFFFAOYSA-N
rxn:2:88982:166234,CC(Nc1nc(-c2cscn2)n[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,SKJRWOWXUAAOCC-UHFFFAOYSA-N
rxn:2:95522:169604,CSc1cncc(NC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,HVBJGNIKGQKBJE-UHFFFAOYSA-N
rxn:2:98469:166234,Cc1csc(-c2nnc(NC(C)c3cnc(-c4ccc5ncsc5c4)s3)s2)c1,PVYINJLGQCZQFX-UHFFFAOYSA-N
rxn:2:125845:77047,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2cnsc2c1,JVLVGPYVZVXFDS-UHFFFAOYSA-N
rxn:2:110360:84225,CCc1ccc(-c2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)s2)s1,NPUMWQVUENCPQN-UHFFFAOYSA-N
rxn:2:149099:116388,CC(=O)c1cc(C#CCSC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)cs1,BRFTVUUUBBAZKH-UHFFFAOYSA-N
rxn:2:125845:109871,CSCCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,ULBSVTJRLOGBLM-UHFFFAOYSA-N
rxn:2:157019:116388,CC(=O)c1cc(C#CCSC(C)Nc2nc3cc4[nH]c(C)nc4cc3c(=O)[nH]2)cs1,IIPADPPJOWQIBK-UHFFFAOYSA-N
rxn:2:114213:84587,Cc1n[nH]cc1-c1csc(C(C)Nc2c[nH][nH]c2=O)c1,RARGEQTYBVYOBC-UHFFFAOYSA-N
rxn:2:106961:112725,C[C@H](Cn1cnnn1)NC1CCCc2ssc(=S)c21,KCIKHADPUPPMQI-GVHYBUMESA-N
rxn:2:125845:89151,O=c1[nH]nc(NC2CCc3cc4c(cc32)OCC4)[nH]c1=O,GQGURSGFSZYOIG-UHFFFAOYSA-N
rxn:2:110478:116388,CC(=O)c1cc(C#CCSC(C)NC(C)c2nnn[nH]2)cs1,GOUQNSPGOSJPPC-UHFFFAOYSA-N
rxn:2:125845:89295,CCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)c(C)cc1C,YXZPHMYNFMQPOV-UHFFFAOYSA-N
rxn:2:111568:92488,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1cc(-c2ccsc2)cs1,SVXOWNDRXNAUQV-UHFFFAOYSA-N
rxn:2:94862:92488,CC(NCc1cc(=O)[nH][nH]1)c1cc(-c2ccsc2)cs1,NHIDPKZVSGNLKS-UHFFFAOYSA-N
rxn:2:88523:112725,FC(F)(CNC1CCCc2ssc(=S)c21)c1cnc[nH]1,KXYLVVBGMPIBGD-UHFFFAOYSA-N
rxn:2:125845:116446,Cc1ccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c[nH]c2c1,USUQIVCBLLXTLE-UHFFFAOYSA-N
rxn:2:125845:89839,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2c(cc1C)OCO2,HGDBQISTQRHWKU-UHFFFAOYSA-N
rxn:2:110360:68807,Cc1ccsc1-c1ccc(C(C)Nn2c(=O)[nH][nH]c2=O)s1,RXTAFBTYKAAYLG-UHFFFAOYSA-N
rxn:2:127066:112725,Cc1ccc(C(F)(F)CNC2CCCc3ssc(=S)c32)nn1,VWGZLRKJDHWBDX-UHFFFAOYSA-N
rxn:2:101075:146808,Cn1c(=O)[nH]c2cc(-c3ccc4c(c3)C(Nc3ccn(C5CC5)c(=O)n3)CCC4)ccc21,XYOMMMVQMVZEAF-UHFFFAOYSA-N
rxn:2:94159:112725,O=c1ccn(-c2ccc(NC3CCCc4ssc(=S)c43)cc2)[nH]1,WQKYQVMAXMLIDQ-UHFFFAOYSA-N
rxn:2:73951:169754,COc1cc(C)c(-c2ccc(C(C)Nc3cn[nH]c(=O)c3)s2)cc1C(C)C,DIWXINCSVNBYKL-UHFFFAOYSA-N
rxn:2:147486:66791,Cc1csc(-c2csc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c2)c1,JEDBSABKKGMSMW-UHFFFAOYSA-N
rxn:2:138879:156781,Cc1nc2c(NC(C)c3sccc3-c3c[nH]c4cnccc34)n[nH]c(=O)n2n1,YTLWVFMSAXNBCZ-UHFFFAOYSA-N
rxn:2:138879:172970,Cc1nc2c(NC(C)c3sccc3-c3ccc(C(C)C)cc3)n[nH]c(=O)n2n1,CXJITDYOMCQUAW-UHFFFAOYSA-N
rxn:2:122783:112725,Cn1nnnc1C1(CNC2CCCc3ssc(=S)c32)CC1,BGMLVADRECEIPW-UHFFFAOYSA-N
rxn:2:138879:172367,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2cc(C)ccc2s1,QGTZNSQRIDBYRZ-UHFFFAOYSA-N
rxn:2:147486:170892,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2cc3sccc3s2)s1,VAZKQIAGFMBZIS-UHFFFAOYSA-N
rxn:2:141847:171389,CC(Nn1cnnn1)c1sccc1-c1ccc2ccsc2c1,VFEAYIYZJHBNQM-UHFFFAOYSA-N
rxn:2:147486:112817,COc1ccsc1-c1ncc(C(C)Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)s1,FBTBXKHWNMQIOE-UHFFFAOYSA-N
rxn:2:91927:112725,Cc1ccc(C2(CNC3CCCc4ssc(=S)c43)CC2)nn1,JXKYVXYJDDSICN-UHFFFAOYSA-N
rxn:2:147486:142994,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc2)c(C)c1,TXPFFJMZGMSOPE-UHFFFAOYSA-N
rxn:2:75129:112725,Cn1nccc1C(F)(F)CNC1CCCc2ssc(=S)c21,QJNHBGZJXAHFAD-UHFFFAOYSA-N
rxn:2:135614:112725,S=c1ssc2c1C(NCC1(c3cccnn3)CC1)CCC2,WQPJKEJIOGGZAL-UHFFFAOYSA-N
rxn:2:105134:134879,CCSc1n[nH]c(NC2CC(C)(C)Cc3ssc(=S)c32)n1,AVUFUNVCMAKPJJ-UHFFFAOYSA-N
rxn:2:138879:155096,CCc1nc(C)c(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)s2)s1,BZJIJJAZBHJLFS-UHFFFAOYSA-N
rxn:2:125745:112725,S=c1ssc2c1C(NCC1(c3cncnc3)CC1)CCC2,VAUWKQIQAALURS-UHFFFAOYSA-N
rxn:2:141847:172796,Cc1nc(-c2cccc(C(C)C)c2)sc1C(C)Nn1cnnn1,RTXSZPVVNNTJOY-UHFFFAOYSA-N
rxn:2:147950:116388,CC(=O)c1cc(C#CCSC(C)Nc2nc(=O)c3cc(C4CCCCC4)sc3[nH]2)cs1,AQPBXYAVHNZHSV-UHFFFAOYSA-N
rxn:2:125845:149393,Cc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)oc2c(C)cccc12,KHTJBDBRBJKSHX-UHFFFAOYSA-N
rxn:2:125845:161927,CCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1c[nH]c2c(CC)cccc12,MNRWHZPMNXVYMO-UHFFFAOYSA-N
rxn:2:120772:116388,CC(=O)c1cc(C#CCSC(C)Nc2ncc(C(F)(F)c3nnn[nH]3)s2)cs1,NOZZLBHVSPGZHS-UHFFFAOYSA-N
rxn:2:119048:71323,CSc1nc(NC(C)c2ccc3nscc3c2)[nH]c(=O)n1,AVNIUECYRYGWBQ-UHFFFAOYSA-N
rxn:2:83428:140099,CCC(Nc1n[nH]c(=O)[nH]c1=O)c1ccc(-c2cccs2)s1,JPOYHTNDIXLNFQ-UHFFFAOYSA-N
rxn:2:92434:111069,CC(=O)c1cc(C#CCCSC(C)NC(CC(C)C)c2nnn[nH]2)cs1,WLZCGAWUIVFFBW-UHFFFAOYSA-N
rxn:2:125845:155258,O=c1[nH]nc(NC2CCc3cc(-c4ccco4)ccc32)[nH]c1=O,WRWJPTTYWYEMTH-UHFFFAOYSA-N
rxn:2:125845:169340,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cc3ccccc3s2)s1,PPNDLXFAYYYLHW-UHFFFAOYSA-N
rxn:2:125845:71269,Cc1cccc(N(C)CCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1C,JZWAHBXCDWHQRI-UHFFFAOYSA-N
rxn:2:111568:110041,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1csc(-c2ccsc2)c1,BUZGUAFWOHCIOS-UHFFFAOYSA-N
rxn:2:125845:151332,Cc1nc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc2ccccc12,RSUUUTOTYQRJHO-UHFFFAOYSA-N
rxn:2:125845:156984,COc1csc(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c(C)c2)c1,LSTMFACBEHEUGM-UHFFFAOYSA-N
rxn:2:125845:159692,O=c1[nH]nc(NC2CCc3cc(-c4cccs4)ccc32)[nH]c1=O,ZCODCEFGLJQVGB-UHFFFAOYSA-N
rxn:2:125845:98900,CSCCCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,QMBTXPITPPVUKD-UHFFFAOYSA-N
rxn:2:125845:120232,CCSCCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,FOYZRZZJWIAMOK-UHFFFAOYSA-N
rxn:2:125845:127180,CCSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2ccccc2o1,JRHUQQOGUYKZQT-UHFFFAOYSA-N
rxn:2:125845:133406,CSc1ccc2c(c1)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,KMYYIBPRCHZDOL-UHFFFAOYSA-N
rxn:2:125845:94008,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2ccco2)c1,LNMQMCCKMVWDSV-UHFFFAOYSA-N
rxn:2:125845:70373,CSc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2occc12,SMLMCCURZDFJFB-UHFFFAOYSA-N
rxn:2:86583:112725,S=c1ssc2c1C(Nc1ncncn1)CCC2,OODFTULKKFOBHB-UHFFFAOYSA-N
rxn:2:125845:114966,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)cc1,ZLBQPSOCYBIDLU-UHFFFAOYSA-N
rxn:2:78725:101558,CSCCC(Nc1cocn1)c1ccc2c(c1)CCCS2,HAJMDVHCUOFFEM-UHFFFAOYSA-N
rxn:2:125845:106742,CSc1ccc2c(c1)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,WBLDUFBBQOZTGQ-UHFFFAOYSA-N
rxn:2:125845:129487,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2scnc2c1,ZWGPIKZHMZMEEI-UHFFFAOYSA-N
rxn:2:125845:124383,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CS2,FHERGBSFFCKOAU-UHFFFAOYSA-N
rxn:2:125845:80191,Cc1cccc2c1CCC2Nc1n[nH]c(=O)c(=O)[nH]1,MEYQYEQEOJTYRC-UHFFFAOYSA-N
rxn:2:125845:93054,CC(F)c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,APQRLOLGFKZCHG-UHFFFAOYSA-N
rxn:2:117287:113963,CSc1noc(NC(C)c2cc(-c3cc[nH]c3)cs2)n1,HIBXHVGRKDENHR-UHFFFAOYSA-N
rxn:2:125845:172035,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2ccc3[nH]ccc3c2)c1,LHCGRDHJHAOAMG-UHFFFAOYSA-N
rxn:2:125845:138890,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2ccn(C)c2c1,CREHRIDZGGBLAE-UHFFFAOYSA-N
rxn:2:139199:112725,CC1(CNC2CCCc3ssc(=S)c32)N=N1,MCYGSWFBOLBXOH-UHFFFAOYSA-N
rxn:2:110478:112725,CC(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,CCLJFIQBTLQSDU-UHFFFAOYSA-N
rxn:2:71072:112725,CC(Cc1cn[nH]c1)NC1CCCc2ssc(=S)c21,NAYXMIZJOMTPCS-UHFFFAOYSA-N
rxn:2:138879:172733,Cc1nc2c(NC(C)c3c(C)cc(-c4cscc4C)cc3C)n[nH]c(=O)n2n1,DKNMRUBGWJPZJK-UHFFFAOYSA-N
rxn:2:121663:112725,CC(NC1CCCc2ssc(=S)c21)c1cn[nH]c1,QTJCBQAAYGFMDK-UHFFFAOYSA-N
rxn:2:93546:112725,CC(C)(NC1CCCc2ssc(=S)c21)c1cn[nH]c1,HLYISWOSZLEFHB-UHFFFAOYSA-N
rxn:2:121896:112725,CC(C)(C)[C@@H](NC1CCCc2ssc(=S)c21)c1nnn[nH]1,QGZJCGSCJUQVIO-MHPPCMCBSA-N
rxn:2:138879:170239,Cc1ccc2sc(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3C)cc2c1,ZBWVCHQUBIQMJJ-UHFFFAOYSA-N
rxn:2:147486:153604,COc1ccc(-c2ncc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)s2)cc1OC,LAVLWAFYGOTJKM-UHFFFAOYSA-N
rxn:2:107319:112725,S=c1ssc2c1C(NC(Cc1ncc[nH]1)c1cn[nH]c1)CCC2,QAKWVELWYUCWRT-UHFFFAOYSA-N
rxn:2:99244:112725,S=c1ssc2c1C(NC1(c3nnn[nH]3)CCOC1)CCC2,VRKQQPGBVPPHLO-UHFFFAOYSA-N
rxn:2:76515:112725,CC(NC1CCCc2ssc(=S)c21)(c1nnn[nH]1)C1CC1,RCKXEGSVNIJPHP-UHFFFAOYSA-N
rxn:2:138879:169282,Cc1nc2c(NC(C)c3c(C)cc(-c4csc5ccccc45)cc3C)n[nH]c(=O)n2n1,ZJMWKUYFIXMHSU-UHFFFAOYSA-N
rxn:2:73955:112725,CC(C)(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,MEGQIBXMMQOLFQ-UHFFFAOYSA-N
rxn:2:138879:170191,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc(C)s4)cc3C)n[nH]c(=O)n2n1,SJOGAQYUTPIPLY-UHFFFAOYSA-N
rxn:2:95091:112725,CCC(NC1CCCc2ssc(=S)c21)c1cnccn1,ZYYWDFUHBGAJQM-UHFFFAOYSA-N
rxn:2:138879:169668,Cc1csc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)c1,KSXRPZKFXPKBAG-UHFFFAOYSA-N
rxn:2:106014:134879,Cc1nn(-c2nnn[nH]2)c(C)c1NC1CC(C)(C)Cc2ssc(=S)c21,IXULUSFACPVEDR-UHFFFAOYSA-N
rxn:2:92434:112725,CC(C)CC(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,HIKMTGNGPFQZAJ-UHFFFAOYSA-N
rxn:2:138879:122772,Cc1nc2c(NC(C)c3cnc(-c4ccc(C)s4)s3)n[nH]c(=O)n2n1,IQINLFQHMGNYCL-UHFFFAOYSA-N
rxn:2:125845:84085,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2ccoc2c1,LDFFNZHSXYXLQM-UHFFFAOYSA-N
rxn:2:110360:114774,Cc1[nH]ncc1-c1ccc(C(C)Nn2c(=O)[nH][nH]c2=O)s1,BNSWUIBHUVFDLR-UHFFFAOYSA-N
rxn:2:125332:112725,CC(C)(CNC1CCCc2ssc(=S)c21)c1cnc[nH]1,CBMLSABHZBRLHS-UHFFFAOYSA-N
rxn:2:125845:84542,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,KBLPDXJCDRUURP-UHFFFAOYSA-N
rxn:2:74902:92488,CSc1n[nH]c(NC(C)c2cc(-c3ccsc3)cs2)n1,MTWXHIGPAFJXND-UHFFFAOYSA-N
rxn:2:125845:96368,CC1CCC(C)c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc21,NFYLPKXLSQWKCL-UHFFFAOYSA-N
rxn:2:125845:80295,COc1cc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,HIOCFZWAOMLBGU-UHFFFAOYSA-N
rxn:2:125845:121363,Cc1cccc2sc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)nc12,KRCFMBGROYQVKX-UHFFFAOYSA-N
rxn:2:125845:149557,Cc1cnc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc2c1,CSKILNYBSUEQLM-UHFFFAOYSA-N
rxn:2:89509:127220,Cc1ccc(-c2cc(C(C)Nc3cncc(=O)[nH]3)cs2)s1,QSEMNAXGGFMJGY-UHFFFAOYSA-N
rxn:2:114213:133432,COc1csc(-c2csc(C(C)Nc3c[nH][nH]c3=O)c2)c1,WRGYJLSRKMQNBU-UHFFFAOYSA-N
rxn:2:119048:113963,CSc1nc(NC(C)c2cc(-c3cc[nH]c3)cs2)[nH]c(=O)n1,OMTZEOAGFDVGIY-UHFFFAOYSA-N
rxn:2:125845:151282,Cc1cccc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cnc12,FONUQRALSFJLJW-UHFFFAOYSA-N
rxn:2:124997:112725,FC1(F)C(CNC2CCCc3ssc(=S)c32)C1c1ncc[nH]1,YIXUZLVLUCIFMK-UHFFFAOYSA-N
rxn:2:125845:135192,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)C(F)CC2,OFSPGTYEMVMLQC-UHFFFAOYSA-N
rxn:2:96673:112725,CC(CNC1CCCc2ssc(=S)c21)Cn1ccnc1,OFLOVPMKUJKBCN-UHFFFAOYSA-N
rxn:2:114213:68807,Cc1ccsc1-c1ccc(C(C)Nc2c[nH][nH]c2=O)s1,IPVHJXNLJTVDOD-UHFFFAOYSA-N
rxn:2:108529:119985,CC(Nc1nc2cnncc2[nH]1)c1cccc(-c2cccs2)c1,XXDYCUCEZTZBDY-UHFFFAOYSA-N
rxn:2:123716:112725,S=c1ssc2c1C(NCc1cnoc1)CCC2,RPBVLZOQCKCWLD-UHFFFAOYSA-N
rxn:2:125845:83036,Cc1cccc2c1CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,WAQZYVNGGOYNTR-UHFFFAOYSA-N
rxn:2:97543:112725,S=c1ssc2c1C(NCCc1nnn[nH]1)CCC2,PCAMOFCVCCEZTJ-UHFFFAOYSA-N
rxn:2:147486:136188,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc(-c2ccsc2)ccn1,FPRLWWKRPMNUCK-UHFFFAOYSA-N
rxn:2:138879:134530,Cc1nc2c(NC(C)c3cnc(-c4cccs4)s3)n[nH]c(=O)n2n1,ASKYOIQWSKSJOP-UHFFFAOYSA-N
rxn:2:78962:112725,CCC(NC1CCCc2ssc(=S)c21)c1cnn(C)c1,JMCRIFBWDJMJEQ-UHFFFAOYSA-N
rxn:2:138879:70866,Cc1nc2c(NC(C)c3cc4sccc4s3)n[nH]c(=O)n2n1,WJUHLNBUWFPOSA-UHFFFAOYSA-N
rxn:2:153842:112725,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3ssc(=S)c32)cc1,OLFVZAJWKIZOID-UHFFFAOYSA-N
rxn:2:130279:112725,CCC(NC1CCCc2ssc(=S)c21)c1cncnc1,PPSSMSDWVKXWPO-UHFFFAOYSA-N
rxn:2:74276:112725,S=c1ssc2c1C(NC1(c3nnn[nH]3)CCC1)CCC2,CBLGRIDFRQEFRI-UHFFFAOYSA-N
rxn:2:138879:171603,CCCSc1ccc(-c2cnc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)s2)cc1,NMUMHWFVBQFORQ-UHFFFAOYSA-N
rxn:2:78534:112725,O=c1ccc(NC2CCCc3ssc(=S)c32)n[nH]1,JEAANOGFWQAQMR-UHFFFAOYSA-N
rxn:2:73951:109025,Cc1csc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)cs2)c1,NLCNPPFLDAEIHJ-UHFFFAOYSA-N
rxn:2:87298:112725,C[C@@H](Cc1c[nH]cn1)NC1CCCc2ssc(=S)c21,BYKXRZFJUOBVJS-PEHGTWAWSA-N
rxn:2:73951:169668,Cc1csc(-c2cc(C)c(C(C)Nc3cn[nH]c(=O)c3)c(C)c2)c1,HJIWEICKUURVHL-UHFFFAOYSA-N
rxn:2:147486:133432,COc1csc(-c2csc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c2)c1,CNWWQHLWDMVKOX-UHFFFAOYSA-N
rxn:2:138879:172752,Cc1nc2c(NC(C)c3c(C)cc(-c4cccs4)cc3C)n[nH]c(=O)n2n1,MYOHGXJFBBKDSU-UHFFFAOYSA-N
rxn:2:95030:112725,O=c1[nH]ncc2c(NC3CCCc4ssc(=S)c43)cccc12,CTVHZNUBDNDPNT-UHFFFAOYSA-N
rxn:2:138879:168999,Cc1nc2c(NC(C)c3ccc(-c4cccc5[nH]ccc45)s3)n[nH]c(=O)n2n1,GUNMPLCSVXGELO-UHFFFAOYSA-N
rxn:2:68809:112725,S=c1ssc2c1C(NC1(c3nnn[nH]3)CC1)CCC2,OZKUMEXWSBWOQC-UHFFFAOYSA-N
rxn:2:138879:169012,Cc1nc2c(NC(C)c3c(C)cc(-c4cc5sccc5s4)cc3C)n[nH]c(=O)n2n1,IELFKTPQACHNDD-UHFFFAOYSA-N
rxn:2:80129:112725,S=c1ssc2c1C(NCC1(c3nc[nH]n3)CC1)CCC2,IMPURQDIPBUORI-UHFFFAOYSA-N
rxn:2:101450:115754,CSCC(Nc1cnsn1)c1ccc2c(c1)CCCS2,JPDZZTBVCJKMMK-UHFFFAOYSA-N
rxn:2:110360:110041,CC(Nn1c(=O)[nH][nH]c1=O)c1csc(-c2ccsc2)c1,WFIIALQEGJWLJQ-UHFFFAOYSA-N
rxn:2:125845:68923,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2c(s1)CCC2,XEFPWJKIUCEDNA-UHFFFAOYSA-N
rxn:2:125845:84640,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2ccccc2s1,LNRMSECYYFPAMB-UHFFFAOYSA-N
rxn:2:119514:112725,C[C@H](Cc1cnc[nH]1)NC1CCCc2ssc(=S)c21,BYKXRZFJUOBVJS-HNHGDDPOSA-N
rxn:2:125845:97528,Cc1cc(C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCS2,YKRQBLLBXVRBBJ-UHFFFAOYSA-N
rxn:2:110360:92488,CC(Nn1c(=O)[nH][nH]c1=O)c1cc(-c2ccsc2)cs1,DWQHGPMTYOQYHD-UHFFFAOYSA-N
rxn:2:125845:138386,CC(CCc1cccs1)Nc1n[nH]c(=O)c(=O)[nH]1,DWIUYBCPAIWCEA-UHFFFAOYSA-N
rxn:2:114506:152237,Cc1cc(S(C)(=O)=O)ccc1-c1cc(C(C)Nc2cc(=O)[nH][nH]2)cs1,FCSJAIAJUSYTFF-UHFFFAOYSA-N
rxn:2:124693:112725,CC(CNC1CCCc2ssc(=S)c21)c1nnn[nH]1,FVZLBPGRJWOHGA-UHFFFAOYSA-N
rxn:2:125845:98834,COc1cc2c(cc1C)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,RPHOGFTYCQCLHF-UHFFFAOYSA-N
rxn:2:69443:116388,CC(=O)c1cc(C#CCSC(C)Nn2nnnc2[S-])cs1,REDQDMMXUOMQTM-UHFFFAOYSA-M
rxn:2:125845:100029,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C2CC2)cs1,PYZFQBUEXPLABC-UHFFFAOYSA-N
rxn:2:139209:152237,Cc1cc(S(C)(=O)=O)ccc1-c1cc(C(C)Nc2n[nH]c(=O)[nH]2)cs1,XGMNBAQFFOGVDK-UHFFFAOYSA-N
rxn:2:68085:112725,Cc1cnc(CC(C)CNC2CCCc3ssc(=S)c32)[nH]1,QPSUNVKRABLVES-UHFFFAOYSA-N
rxn:2:125845:134903,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)c2ccsc2n1,LQKAGZZGDRCNPO-UHFFFAOYSA-N
rxn:2:125845:116388,CC(=O)c1cc(C#CCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)cs1,VTCNTRUOOOZNPD-UHFFFAOYSA-N
rxn:2:111568:85686,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1csc(-c2cccs2)c1,ZITFWMWOGGPWSK-UHFFFAOYSA-N
rxn:2:125845:84587,Cc1n[nH]cc1-c1csc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,OFFWROCXJJHQMG-UHFFFAOYSA-N
rxn:2:94862:85686,CC(NCc1cc(=O)[nH][nH]1)c1csc(-c2cccs2)c1,GGZWCMDFGOIYHW-UHFFFAOYSA-N
rxn:2:139209:116388,CC(=O)c1cc(C#CCSC(C)Nc2n[nH]c(=O)[nH]2)cs1,NDTLZLCSYNGEQH-UHFFFAOYSA-N
rxn:2:125845:86915,COc1cc2occc2cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,BWDZTTOWWCQSQX-UHFFFAOYSA-N
rxn:2:125845:131807,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2cn[nH]c2)c1,SQQXBDNWCXIMDA-UHFFFAOYSA-N
rxn:2:125845:96010,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccsc2)cc1,ZWSFASGTCAYFAD-UHFFFAOYSA-N
rxn:2:125845:133871,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC2,XPAAJDUEGMIZLX-UHFFFAOYSA-N
rxn:2:125845:168151,Cc1oncc1-c1ccnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,MJESWGNDPITNKG-UHFFFAOYSA-N
rxn:2:83428:108287,COc1ccsc1-c1ccc(C(C)Nc2n[nH]c(=O)[nH]c2=O)s1,WNRJNBIJSZOJPY-UHFFFAOYSA-N
rxn:2:125845:144023,CC(=O)c1ccc(C#CCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,PYRLJGYHXRILCX-UHFFFAOYSA-N
rxn:2:125845:146900,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCC#Cc1ccc2c(c1)C(=O)CCC2,DYXQLXZYHSFJKU-UHFFFAOYSA-N
rxn:2:125845:160388,CC(=O)c1ccc(C)c(C#CCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,CGCZWJCQRLSLAP-UHFFFAOYSA-N
rxn:2:125845:112899,O=c1[nH]nc(NC2CCc3c2ccc2c3CCC2)[nH]c1=O,WDXJNZOAGQVNHK-UHFFFAOYSA-N
rxn:2:125845:146755,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCCC#Cc1ccc2c(c1)C(=O)CC2,JDOMJYLXWIMRQJ-UHFFFAOYSA-N
rxn:2:111568:114159,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1csc(-c2ccncc2)c1,XISPGNJJMPOLLG-UHFFFAOYSA-N
rxn:2:125845:124273,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cnsc2)s1,ZLCXRNQMJGBTJV-UHFFFAOYSA-N
rxn:2:125845:147583,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2nccnc12,YKFDVDDSRPGOAS-UHFFFAOYSA-N
rxn:2:125845:134261,CSc1ccc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)cc1,CRFGLDVCHUGLAZ-UHFFFAOYSA-N
rxn:2:166916:172035,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1csc(-c2ccc3[nH]ccc3c2)c1,YCPDPDFUYKQFMZ-UHFFFAOYSA-N
rxn:2:73951:170050,COc1c(-c2cc3sccc3s2)cccc1C(C)Nc1cn[nH]c(=O)c1,CQDBZCKFARMCTI-UHFFFAOYSA-N
rxn:2:93644:112725,S=c1ssc2c1C(Nc1cn[nH]n1)CCC2,GHPHQTLSHCTGCJ-UHFFFAOYSA-N
rxn:2:124693:134879,CC(CNC1CC(C)(C)Cc2ssc(=S)c21)c1nnn[nH]1,PKRXEMOUBNYQLE-UHFFFAOYSA-N
rxn:2:98537:112725,CC(C)(C)C(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,QGZJCGSCJUQVIO-UHFFFAOYSA-N
rxn:2:138879:127544,Cc1nc2c(NC(C)c3ccc4c(c3)C(C)(C)CCS4)n[nH]c(=O)n2n1,ACDODOLFLBAAGX-UHFFFAOYSA-N
rxn:2:81212:169012,Cc1cc(-c2cc3sccc3s2)cc(C)c1C(C)Nc1nnn[n-]1,CHOBKTYHNCTBCE-UHFFFAOYSA-N
rxn:2:147486:78077,CCC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)c1ccc(-c2cscc2C)s1,AAOJVNUBUGHUGN-UHFFFAOYSA-N
rxn:2:71587:112725,CCC(NC1CCCc2ssc(=S)c21)c1ncc[nH]1,ARGRNGGECZLCGU-UHFFFAOYSA-N
rxn:2:147486:108287,COc1ccsc1-c1ccc(C(C)Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)s1,SVDPGJJJOREIFG-UHFFFAOYSA-N
rxn:2:97900:134879,CC1(C)Cc2ssc(=S)c2C(Nc2n[nH]c3[nH]ncc23)C1,URTASXBIQVFTTL-UHFFFAOYSA-N
rxn:2:147486:134879,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CC(C)(C)Cc2ssc(=S)c21,YLVLWLDMJRMCMO-UHFFFAOYSA-N
rxn:2:138879:160722,Cc1nc2c(NC(C)c3sccc3-c3cccc4[nH]ncc34)n[nH]c(=O)n2n1,CAVQXTLYTQTVFK-UHFFFAOYSA-N
rxn:2:69935:134879,CC1(C)Cc2ssc(=S)c2C(Nc2csnn2)C1,FAEUVKFXJFWXJR-UHFFFAOYSA-N
rxn:2:138879:171138,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(SC)cc1,FABAPQBTNWYJSJ-UHFFFAOYSA-N
rxn:2:73951:107408,CC(Nc1cn[nH]c(=O)c1)c1ccc(-c2ccsc2)s1,PHVXLTANWASXCU-UHFFFAOYSA-N
rxn:2:138879:135854,Cc1nc2c(NC(C)c3sc4scc(C)c4c3C)n[nH]c(=O)n2n1,XQAPLJNHCWFREM-UHFFFAOYSA-N
rxn:2:138879:133432,COc1csc(-c2csc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2)c1,DWYFWTVGEFKASH-UHFFFAOYSA-N
rxn:2:85305:112725,Cc1[nH]ncc1C(F)(F)CNC1CCCc2ssc(=S)c21,HTBWYDZVIAHOTH-UHFFFAOYSA-N
rxn:2:101585:112725,CCC(NC1CCCc2ssc(=S)c21)c1ncc(C)[nH]1,HKFGMDOSFGGRRT-UHFFFAOYSA-N
rxn:2:128445:112725,CC(Cc1cc[nH]n1)NC1CCCc2ssc(=S)c21,IRCDMKDVIFMWMN-UHFFFAOYSA-N
rxn:3:49156:6435:119381,CC[C@H](C)[C@@H](C)NC(=O)C(COC)n1cc(-c2cc(-c3cccs3)cs2)nn1,GKRXHKTWIDGEAI-RFOFMGPBSA-N
rxn:3:53632:2503:106248,CSc1cn(CCC2C(c3ccc(C(=O)N[C@@H]4CCCC[C@@H]4OC(C)C)s3)C2(F)F)nn1,GIMPFCNNGXEGDO-SIRSKZSMSA-N
rxn:3:49156:6435:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,LSPUYKCCGAZZPB-UHFFFAOYSA-N
rxn:3:60580:6438:86074,C=CC[C@@H](C(=O)NC1CCC12CCCO2)n1cc(-c2cc(-c3ccsc3)cs2)nn1,HNQDPBPUKJOWPN-NLMOZGTASA-N
rxn:3:60580:6422:129558,C=CC[C@@H](C(=O)NC1CC12CCCC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,YIRRYAZUKOMFPQ-DJZRFWRSSA-N
rxn:3:50151:2503:103630,CCc1ccc(CC(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)c2cccs2)s1,OCETZWGCBNGLJO-UHFFFAOYSA-N
rxn:3:60582:6427:122949,C=CC[C@H](C(=O)NC1CCC1(C)C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,PJBWEMKSIUIRRG-VTBWFHPJSA-N
rxn:3:60582:6427:106201,C=CC[C@H](C(=O)NC(C)C1(C)CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,QKGFDXPUNBUEQX-FBMWCMRBSA-N
rxn:3:59990:37769:124975,C[C@H](NC(=O)C[C@@H](C)n1cc(-c2cc3sccc3s2)nn1)C(C1CC1)C1CC1,CMFIYQKEJIJOSU-OLZOCXBDSA-N
rxn:3:50151:2503:112511,CSc1cn(CC2C(c3sc(C(=O)N[C@H](c4ccco4)C(C)(C)C)cc3C)C2(F)F)nn1,SQVMSGNYOQPPRE-GFEPPQMASA-N
rxn:3:50151:2503:118904,COc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C2(C)CC2)cc1,AIUSYYTYAGQYQU-UHFFFAOYSA-N
rxn:3:60582:6422:136556,C=CC[C@H](C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,GJYWDZRAVSDSSX-KPMSDPLLSA-N
rxn:3:60582:6422:106938,C=CC[C@H](C(=O)NC(CC)COC)n1cc(-c2ccc(-c3cccs3)s2)nn1,IFIVKXWQBBGJHJ-BZSJEYESSA-N
rxn:3:60580:6427:128812,C=CC[C@@H](C(=O)NC1CCC[C@H]2C[C@@H]12)n1cc(-c2ccc(-c3ccsc3)s2)nn1,UIIZTRVHRINXLW-QSBFGILCSA-N
rxn:3:53632:2503:134602,COc1ccc(C(NC(=O)c2ccc(C3C(CCn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,IATUQTMJQFHQNW-UHFFFAOYSA-N
rxn:3:49156:180:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(C(F)(F)F)s2)nn1,HVRIGPFKPFBNEA-UHFFFAOYSA-N
rxn:3:49156:31326:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccsc2C(F)(F)F)nn1,NUKUHSKICVFQSW-UHFFFAOYSA-N
rxn:3:60580:6411:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3cccs3)cc2)nn1,LBBNNGNSVIARAJ-AOMIVXANSA-N
rxn:3:50151:35117:117371,C=C(C)c1cn(CC2C(c3sc(C(=O)NC(C)CC4CCCC4)cc3C)C2(F)F)nn1,WHHVLZLSQHMPDB-UHFFFAOYSA-N
rxn:3:50151:2503:136590,COc1ccccc1C(CC(C)C)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,XBJWFWVSYBFVJC-UHFFFAOYSA-N
rxn:3:54545:1305:86939,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,ZGTOIEISHQVUTF-UHFFFAOYSA-N
rxn:3:54545:1305:140179,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,ZUQAVESNOXEZNK-UHFFFAOYSA-N
rxn:3:54545:32379:140179,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,CTZSHFOOQOXSJX-UHFFFAOYSA-N
rxn:3:54545:7694:140179,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,ZCPNAZVFDLJFPV-UHFFFAOYSA-N
rxn:3:54615:38195:140179,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,MWCNHZIDOWGICS-UHFFFAOYSA-N
rxn:3:54545:7399:69450,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,KDQCMOPHKDFFNF-UHFFFAOYSA-N
rxn:3:54545:5439:140179,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,BTRVNTXPQXNZGA-UHFFFAOYSA-N
rxn:3:54545:7399:67547,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,GIFFMYVJVZBEQQ-UHFFFAOYSA-N
rxn:3:54545:1305:69450,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5(C)CC5)c(C)c4)C3(F)F)nn2)sn1,REVFGBUJXDVMOQ-UHFFFAOYSA-N
rxn:3:54545:38195:140179,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,WDIXLEZQBIMOTO-UHFFFAOYSA-N
rxn:3:54545:32379:69450,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,DCIXBGPALGUXSX-UHFFFAOYSA-N
rxn:3:54545:1305:77354,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5C[C@H]5C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,GVLIXJPGGOGWJA-BKVYSMKUSA-N
rxn:3:54545:5439:86939,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,QFFWYGGDJORRNH-UHFFFAOYSA-N
rxn:3:54545:38306:140179,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,QSTQEVXWLCKUAO-UHFFFAOYSA-N
rxn:3:54545:31491:140179,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,IRZKGXSRZPCTSX-UHFFFAOYSA-N
rxn:3:54545:395:140179,Cc1cc(C2C(CCn3cc(-c4ccc5nccn5c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,XFLFJYNYMHBIQZ-UHFFFAOYSA-N
rxn:3:54545:1305:78705,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5CCC(C)(C)C5)c(C)c4)C3(F)F)nn2)sn1,BIRAZNPCRZJXAY-MPQSDHOMSA-N
rxn:3:54545:1305:78248,CCOC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)cc2C)CCCC1(C)C,QGXKRNHAEMYBCP-UHFFFAOYSA-N
rxn:3:54545:5439:69450,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,CGNCZUHZNRPUCG-UHFFFAOYSA-N
rxn:3:54545:2589:140179,Cc1cc(C2C(CCn3cc(-c4c5ccccc5nn4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,RSBLCKSXGHDJBM-UHFFFAOYSA-N
rxn:3:59937:6359:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(F)cc56)nn4)C2C3)cc1CC,YNSDWNZCLMJANV-UHFFFAOYSA-N
rxn:3:59937:27782:100526,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(C7CC7)c6)CC45)nn3)c2c1,FFXYMOWMAUSGOC-UHFFFAOYSA-N
rxn:3:59937:6359:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(F)cc56)nn4)C2C3)cc1C(C)C,XFKIJXRKWVSIAY-UHFFFAOYSA-N
rxn:3:61930:1305:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cc(C)ns2)nn1)OC,TWBHIWPEFCNXKD-LLVKDONJSA-N
rxn:3:61918:1305:92951,CO[C@H](C)CNC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,OHACERGNCARTKY-YPMHNXCESA-N
rxn:3:61918:1305:88758,COCC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CSC1,HRBQOVKFUTWXGS-ZDUSSCGKSA-N
rxn:3:61930:1305:68309,CSCC[C@H](C(=O)NC12CCCCC(F)(C1)C2)n1cc(-c2cc(C)ns2)nn1,XUKJKTLGBKGSKO-VNCLNFNDSA-N
rxn:3:61930:1305:73719,CSCC[C@H](C(=O)NC1(C)CCC1)n1cc(-c2cc(C)ns2)nn1,IFUJIJWUIMQWTN-CYBMUJFWSA-N
rxn:3:61930:1305:70651,CSCC[C@H](C(=O)NC(C)(C)c1ccsc1)n1cc(-c2cc(C)ns2)nn1,MHMFQFDSGOWMBC-OAHLLOKOSA-N
rxn:3:59937:5565:100526,Cc1ccc2nccc(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(C7CC7)c6)CC45)nn3)c2c1,FPFYDNNCZNROGL-UHFFFAOYSA-N
rxn:3:49156:1305:75161,COCC(C(=O)NC1(C)CCSCC1)n1cc(-c2cc(C)ns2)nn1,FRQQBDCSCCIFNQ-UHFFFAOYSA-N
rxn:3:61930:1305:124325,CSCC[C@H](C(=O)NC1(Cc2cccs2)CC1)n1cc(-c2cc(C)ns2)nn1,AUHCHIHWNUENKZ-MRXNPFEDSA-N
rxn:3:61918:1305:124325,CSCC[C@@H](C(=O)NC1(Cc2cccs2)CC1)n1cc(-c2cc(C)ns2)nn1,AUHCHIHWNUENKZ-INIZCTEOSA-N
rxn:3:61918:6387:69965,CSCC[C@@H](C(=O)NC1(c2ccco2)CC1)n1cc(-c2nc(C)ns2)nn1,MWLKUAZTEQXEHA-ZDUSSCGKSA-N
rxn:3:59937:5864:93475,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCCC7)CC45)nn3)cc12,QXURXTGCRHGQOI-UHFFFAOYSA-N
rxn:3:61930:1305:103896,CSCC[C@H](C(=O)NC(C)(C)c1cccs1)n1cc(-c2cc(C)ns2)nn1,UFSBHGGULPCZIH-CQSZACIVSA-N
rxn:3:61918:1305:70651,CSCC[C@@H](C(=O)NC(C)(C)c1ccsc1)n1cc(-c2cc(C)ns2)nn1,MHMFQFDSGOWMBC-HNNXBMFYSA-N
rxn:3:61918:1305:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1)OC,TWBHIWPEFCNXKD-NSHDSACASA-N
rxn:3:61918:1305:103896,CSCC[C@@H](C(=O)NC(C)(C)c1cccs1)n1cc(-c2cc(C)ns2)nn1,UFSBHGGULPCZIH-AWEZNQCLSA-N
rxn:3:59937:38283:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ccnc6ccccc56)nn4)C2C3)cc1C(C)C,SNKGCUGRXZXNKA-UHFFFAOYSA-N
rxn:3:59937:5864:134343,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCC7)CC45)nn3)cc12,LQPDEXYSIDSQOC-UHFFFAOYSA-N
rxn:3:59937:6364:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4ncnc5ccccc45)nn3)C1C2,LLVNVDLVZQDCIE-UHFFFAOYSA-N
rxn:3:50151:2503:66966,CC[C@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(OC)cc1,DUUZCRMGGJAEHC-GNZRSQJKSA-N
rxn:3:50151:2503:96345,CSc1cn(CC2C(c3sc(C(=O)NC(C)CC4CCC4)cc3C)C2(F)F)nn1,LDAXEOSCUDMUIR-UHFFFAOYSA-N
rxn:3:60580:6422:66066,C=CC[C@@H](C(=O)N[C@@H]1CC12CCCC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,YIRRYAZUKOMFPQ-OXJNMPFZSA-N
rxn:3:61918:6427:95686,CSCC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,JKHGJSJLYHKFTO-TVPLGVNVSA-N
rxn:3:60582:6427:124975,C=CC[C@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,UKHLZKSAQHURQZ-MGPUTAFESA-N
rxn:3:50151:39087:117371,Cc1cc(C(=O)NC(C)CC2CCCC2)sc1C1C(Cn2cc(C3CC3)nn2)C1(F)F,IGUHVAPHWUSVKU-UHFFFAOYSA-N
rxn:3:61930:6427:95686,CSCC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,JKHGJSJLYHKFTO-FAFZWHIHSA-N
rxn:3:60582:6422:124005,C=CC[C@H](C(=O)NC(C)C(OC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,PCXOULZBMWTATB-CXJKMVGQSA-N
rxn:3:49821:2503:108389,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)(C)CC(C)C)s3)C2(F)F)nn1,AWUJYTORDKDPQU-UHFFFAOYSA-N
rxn:3:49156:290:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccsc2CF)nn1,OGYSMWALJSLIEP-UHFFFAOYSA-N
rxn:3:60580:6422:122949,C=CC[C@@H](C(=O)NC1CCC1(C)C)n1cc(-c2ccc(-c3cccs3)s2)nn1,BOKLWVKIOMZZNA-FUKCDUGKSA-N
rxn:3:60580:287:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(SC(F)(F)F)s2)nn1,RNCGKCFMNFBURZ-PIMMBPRGSA-N
rxn:3:60580:6424:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,KNCDITJSBVFANH-SFHVURJKSA-N
rxn:3:50151:2503:114703,CCOc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,QWQNTRZKPPZCKM-UHFFFAOYSA-N
rxn:3:50151:2503:116307,CSc1cn(CC2C(c3sc(C(=O)NC(Cc4ccccc4)C(C)(C)C)cc3C)C2(F)F)nn1,GHXAPABUOUFYNT-UHFFFAOYSA-N
rxn:3:50151:2503:83176,CCC(C)[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1cc(C)c(C)o1,INXNDYRTUYVEIW-AGCMIUFBSA-N
rxn:3:60582:1067:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(CC)s2)nn1,KYPOUMYLSRWKGN-XJKSGUPXSA-N
rxn:3:49821:2503:74834,CCCC(C)(C)CNC(=O)c1ccc(C2C(Cn3cc(SC)nn3)C2(F)F)s1,DFCOQEILGNUPKL-UHFFFAOYSA-N
rxn:3:60582:6427:91797,C=CC[C@H](C(=O)NCC(C)(SC)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,DGDOBLQZVSXKMO-ZZWBGTBQSA-N
rxn:3:50151:2503:88110,CSc1cn(CC2C(c3sc(C(=O)NC(CC(C)(C)C)c4sccc4C)cc3C)C2(F)F)nn1,XTFVLFGPUODCHX-UHFFFAOYSA-N
rxn:3:61918:1305:70625,CSCC[C@@H](C(=O)NC1(c2ccsc2)COC1)n1cc(-c2cc(C)ns2)nn1,FOLOYXAPRTYWNX-HNNXBMFYSA-N
rxn:3:60588:1305:127809,Cc1cc(-c2cn([C@H](CC(C)C)C(=O)N[C@]34C[C@H]3CCC4(F)F)nn2)sn1,MJZUZPYADDMZQV-SUYBPPKGSA-N
rxn:3:61930:1305:81466,CSCC[C@H](C(=O)N[C@@]1(C)CCOC1)n1cc(-c2cc(C)ns2)nn1,FHIVMRYYMFAZHV-CJNGLKHVSA-N
rxn:3:61930:1305:74907,CCCC1(NC(=O)[C@@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CCC1,UQQDAYJGZAZNGY-OAHLLOKOSA-N
rxn:3:61930:1305:89511,CSCC[C@H](C(=O)NC1(C2CC2)CC1)n1cc(-c2cc(C)ns2)nn1,HGBFLWDYARZWGF-CQSZACIVSA-N
rxn:3:61918:1305:88530,CSCC[C@@H](C(=O)N[C@H](C)C1CC1)n1cc(-c2cc(C)ns2)nn1,KHPUBRQBEULHDI-RISCZKNCSA-N
rxn:3:53632:2503:117371,CSc1cn(CCC2C(c3ccc(C(=O)NC(C)CC4CCCC4)s3)C2(F)F)nn1,AVDGVDLPJIBHPY-UHFFFAOYSA-N
rxn:3:60580:6424:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,AIQVIKJQNUKVCA-SBGRQLAYSA-N
rxn:3:55245:2503:67547,CSc1cn(CC2CC2c2ccc(C(=O)NCC(C)(C)C(C)(C)C)s2)nn1,ITTIHCFCIYAGFY-UHFFFAOYSA-N
rxn:3:60582:6427:66069,C=CC[C@H](C(=O)NC1CCCC12CC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BTHSTKTYOWRBKE-DIAVIDTQSA-N
rxn:3:60580:6424:66069,C=CC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2ccc(-c3nccs3)s2)nn1,QOYIDLNSRZXLLC-BUSXIPJBSA-N
rxn:3:60582:6422:131359,C=CC[C@H](C(=O)N[C@@H](CC)COC)n1cc(-c2ccc(-c3cccs3)s2)nn1,IFIVKXWQBBGJHJ-GOEBONIOSA-N
rxn:3:49882:2503:67547,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)(C)C(C)(C)C)o3)C2(F)F)nn1,DLASMGIWKOMBHC-UHFFFAOYSA-N
rxn:3:49156:37769:96469,COCC(C(=O)NCC(C)(OC)C1CC1)n1cc(-c2cc3sccc3s2)nn1,FDUKNVYBMRWWQD-UHFFFAOYSA-N
rxn:3:53632:2503:113045,COc1ccc([C@@H](NC(=O)c2ccc(C3C(CCn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,IATUQTMJQFHQNW-JHJOLFGTSA-N
rxn:3:60580:6438:113420,C=CC[C@@H](C(=O)NC1CCOC1(C)C)n1cc(-c2cc(-c3ccsc3)cs2)nn1,JULMHZPDGPGQSZ-KKFHFHRHSA-N
rxn:3:60580:1067:100378,C=CC[C@@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2ccc(CC)s2)nn1,JZKRCVYOURESNU-FUHWJXTLSA-N
rxn:3:60582:6422:76329,C=CC[C@H](C(=O)N[C@H](CC)COC)n1cc(-c2ccc(-c3cccs3)s2)nn1,IFIVKXWQBBGJHJ-GDBMZVCRSA-N
rxn:3:49156:37769:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2cc3sccc3s2)nn1,DVQZSDQONKDRKM-UHFFFAOYSA-N
rxn:3:49156:6438:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,LGIQKHVRVMIOFF-UHFFFAOYSA-N
rxn:3:60580:6438:66069,C=CC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2cc(-c3ccsc3)cs2)nn1,PPMUYQGWJAPJJJ-LROBGIAVSA-N
rxn:3:60582:6427:97944,C=CC[C@H](C(=O)NC(C)C(C)C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,YZFUZOFYPRTIIP-FBMWCMRBSA-N
rxn:3:49156:357:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2ccc(C)s2)nn1,YDAQCNGGWJGVCE-UHFFFAOYSA-N
rxn:3:60580:6438:90068,C=CC[C@@H](C(=O)NC1CCOC12CCC2)n1cc(-c2cc(-c3ccsc3)cs2)nn1,XPYJRDFYVCGPPU-LROBGIAVSA-N
rxn:3:53632:2503:98869,COc1cccc([C@@H](NC(=O)c2ccc(C3C(CCn4cc(SC)nn4)C3(F)F)s2)C(C)C)c1C,FEUDBAHOYXRPIH-KGBGCIRMSA-N
rxn:3:60582:37769:87608,C=CC[C@H](C(=O)NC(C)C(C)CCC)n1cc(-c2cc3sccc3s2)nn1,OMJWZUXNQAABFZ-ZBCRRDGASA-N
rxn:3:61524:6427:133847,CC1(C2CC2)CC1NC(=O)C1(n2cc(-c3ccc(-c4ccsc4)s3)nn2)CCCC1,ALPIHXHRXFLITL-UHFFFAOYSA-N
rxn:3:50439:2503:81736,CCc1ccc([C@@H](NC(=O)c2cc(C3C(Cn4cc(SC)nn4)C3(F)F)ccn2)C(C)CC)s1,IOBDXXQOKNFSND-ZHRIYJFQSA-N
rxn:3:60582:6427:81540,C=CC[C@H](C(=O)N[C@H]1[C@@H](C)C1(C)C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,WPWTXOWLZQEUJF-NRXGSXMXSA-N
rxn:3:50439:2503:67547,CSc1cn(CC2C(c3ccnc(C(=O)NCC(C)(C)C(C)(C)C)c3)C2(F)F)nn1,BRMKEFQIDRMRHO-UHFFFAOYSA-N
rxn:3:49821:2503:81565,CSc1cn(CC2C(c3ccc(C(=O)NCC(F)C(C)(C)C(C)(C)C)s3)C2(F)F)nn1,SEBSXDGJDXDUGD-UHFFFAOYSA-N
rxn:3:49156:6427:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,HYUJSUZGFOOLHB-UHFFFAOYSA-N
rxn:3:60580:881:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,XQZVXPOYWIFKMC-QLOJAFMTSA-N
rxn:3:49821:2503:140179,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)C(C)(C)C)s3)C2(F)F)nn1,ROXFOZHWDBSNGJ-UHFFFAOYSA-N
rxn:3:60582:1067:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(CC)s2)nn1,DWLDMRLCDARTEL-PPDQVPDSSA-N
rxn:3:50151:2503:133901,CCCCc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,DAMXIFVHEQSJID-UHFFFAOYSA-N
rxn:3:50151:2503:130947,CSc1cn(CC2C(c3sc(C(=O)NC(CCOC(C)(C)C)c4ccc(C)o4)cc3C)C2(F)F)nn1,CMMKWGRUHFTTBC-UHFFFAOYSA-N
rxn:3:50439:2503:114176,CCc1ccc(C(NC(=O)c2cc(C3C(Cn4cc(SC)nn4)C3(F)F)ccn2)C(C)(C)C)s1,WBYINGRZOWOJPH-UHFFFAOYSA-N
rxn:3:50151:2503:127908,CCC(C)[C@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1cc(C)c(C)o1,INXNDYRTUYVEIW-NVKNCJIYSA-N
rxn:3:60582:6427:112853,C=CC[C@H](C(=O)NC(C)C12CC(F)(C1)C2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,WXFIIRYVCJZBDM-TWYKEXLMSA-N
rxn:3:60580:6422:66069,C=CC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,KTDAHTSKLOTFJJ-DJZRFWRSSA-N
rxn:3:50151:2503:130812,CSc1cn(CC2C(c3sc(C(=O)NC(c4ccc(C)s4)C(C)C)cc3C)C2(F)F)nn1,OVUOZIJHGKSLPN-UHFFFAOYSA-N
rxn:3:60580:39372:100378,C=CC[C@@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2cc(C)c(C)s2)nn1,VPNGTOKFRMDOPB-FUHWJXTLSA-N
rxn:3:49156:6435:70705,COCC(C(=O)NC(C)C1CCCC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,KBHJQZHBQZTJKS-UHFFFAOYSA-N
rxn:3:60582:6427:83752,C=CC[C@H](C(=O)N[C@H](C)C(C)C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,YZFUZOFYPRTIIP-RHSMWYFYSA-N
rxn:3:60580:6427:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,DJRZRTOFUYRBQY-SFHVURJKSA-N
rxn:3:61930:1305:78388,CSCC[C@H](C(=O)NC1(C)COCC1(F)F)n1cc(-c2cc(C)ns2)nn1,UUEVCDVWLSMSAO-KEKZHRQWSA-N
rxn:3:61918:1305:73490,CSCC[C@@H](C(=O)N[C@@]1(C)CCCO1)n1cc(-c2cc(C)ns2)nn1,OADXEZXTNXFUKO-XJKSGUPXSA-N
rxn:3:61918:1305:124880,CSCC[C@@H](C(=O)NC1(C2CCCC2)CC1)n1cc(-c2cc(C)ns2)nn1,CRERDAXGBVBHOA-INIZCTEOSA-N
rxn:3:61918:1305:99003,COC[C@@H]1C[C@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,PMQAYJGGCNHIQK-SCRDCRAPSA-N
rxn:3:61930:1305:74710,CSCC[C@H](C(=O)NC(C)C1CC1)n1cc(-c2cc(C)ns2)nn1,KHPUBRQBEULHDI-SBXXRYSUSA-N
rxn:3:61930:1305:69632,CO[C@@H](C)CNC(=O)[C@@H](CCSC)n1cc(-c2cc(C)ns2)nn1,OHACERGNCARTKY-WCQYABFASA-N
rxn:3:61930:1305:134413,CSCC[C@H](C(=O)NC1(C)CCCO1)n1cc(-c2cc(C)ns2)nn1,OADXEZXTNXFUKO-JBZHPUCOSA-N
rxn:3:61930:1305:107650,CSCC[C@H](C(=O)N[C@@H]1COC[C@H]1C)n1cc(-c2cc(C)ns2)nn1,HMUUFVTVIKFFGB-LERXQTSPSA-N
rxn:3:54545:39010:92992,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)C)CC5)c(C)c4)C3(F)F)nn2)n1,WOHIBWOMLLECMI-UHFFFAOYSA-N
rxn:3:61930:1305:70625,CSCC[C@H](C(=O)NC1(c2ccsc2)COC1)n1cc(-c2cc(C)ns2)nn1,FOLOYXAPRTYWNX-OAHLLOKOSA-N
rxn:3:61930:1305:124880,CSCC[C@H](C(=O)NC1(C2CCCC2)CC1)n1cc(-c2cc(C)ns2)nn1,CRERDAXGBVBHOA-MRXNPFEDSA-N
rxn:3:59937:2089:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)cs5)nn4)C2C3)cc1CC,AZAVVHZBRQZICG-UHFFFAOYSA-N
rxn:3:59969:5864:93475,CN(C)c1ccnc2ccc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6cc7c(s6)CCCC7)C[C@@H]45)nn3)cc12,IFOFWQYJCZVZKU-OPWBJGKSSA-N
rxn:3:59937:6364:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccccc56)nn4)C2C3)cc1C(C)C,SZFLXZSXYVBQEQ-UHFFFAOYSA-N
rxn:3:53632:38534:67547,Cn1nc2c(c1-c1cn(CCC3C(c4ccc(C(=O)NCC(C)(C)C(C)(C)C)s4)C3(F)F)nn1)CCCC2,TVOJYKLULKVLOT-UHFFFAOYSA-N
rxn:3:61918:1305:122914,CSCC[C@@H](C(=O)NC1(C2CCCCO2)CC1)n1cc(-c2cc(C)ns2)nn1,RBMDNSSEPXSMOG-MYJWUSKBSA-N
rxn:3:61918:1305:106696,CSCC[C@@H](C(=O)NC1(C)CCOC1)n1cc(-c2cc(C)ns2)nn1,FHIVMRYYMFAZHV-KNVGNIICSA-N
rxn:3:61930:1305:92050,CSCC[C@H](C(=O)NC1(c2ccco2)COC1)n1cc(-c2cc(C)ns2)nn1,BSZNEVURXYDRES-CQSZACIVSA-N
rxn:3:59937:442:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ccnc6ccc(F)cc56)nn4)C2C3)cc1C(C)C,SKWXUKIXGNVRFY-UHFFFAOYSA-N
rxn:3:61930:6387:69965,CSCC[C@H](C(=O)NC1(c2ccco2)CC1)n1cc(-c2nc(C)ns2)nn1,MWLKUAZTEQXEHA-CYBMUJFWSA-N
rxn:3:61930:1305:105466,CSCC[C@H](C(=O)N[C@H]1CCO[C@@H]1C)n1cc(-c2cc(C)ns2)nn1,OBQRDARIPIXXJR-MBNYWOFBSA-N
rxn:3:59937:6364:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccccc56)nn4)C2C3)cc1CC,OSHZCEKQGZPQAS-UHFFFAOYSA-N
rxn:3:61918:1305:80434,CSCC[C@@H](C(=O)NC1(C)COC1C)n1cc(-c2cc(C)ns2)nn1,LIJUYBXNYMNCMM-ULKWEWGCSA-N
rxn:3:60582:37769:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc3sccc3s2)nn1,WVUQFGHUPLNDSM-FQNRMIAFSA-N
rxn:3:61524:6422:133847,CC1(C2CC2)CC1NC(=O)C1(n2cc(-c3ccc(-c4cccs4)s3)nn2)CCCC1,JZNMEUYILCMECD-UHFFFAOYSA-N
rxn:3:60582:38372:75639,C=CC[C@H](C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2ccccc2F)nn1,MJYGZMAUIDXGLB-WTQRLHSKSA-N
rxn:3:59957:37769:124975,C[C@H](NC(=O)C[C@H](C)n1cc(-c2cc3sccc3s2)nn1)C(C1CC1)C1CC1,CMFIYQKEJIJOSU-STQMWFEESA-N
rxn:3:60582:6427:116356,C=CC[C@H](C(=O)N[C@@H](C)C(C)C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,YZFUZOFYPRTIIP-WMLDXEAASA-N
rxn:3:60582:37769:72931,C=CC[C@H](C(=O)NC(C)C(C)C(C)C)n1cc(-c2cc3sccc3s2)nn1,OGXURMFAHIFZRL-ZBCRRDGASA-N
rxn:3:49156:6424:96469,COCC(C(=O)NCC(C)(OC)C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,WWMQPVRVIYHPTF-UHFFFAOYSA-N
rxn:3:60580:6427:138689,C=CC[C@@H](C(=O)NC1CCC2CCC21)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XAVCYBWSZJQHNC-XSVWMXEQSA-N
rxn:3:60582:6427:129558,C=CC[C@H](C(=O)NC1CC12CCCC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,LKXXVSUOTJSKPI-DIAVIDTQSA-N
rxn:3:49156:37769:136556,COCC(C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2cc3sccc3s2)nn1,QHBXEXDXPNDITO-UHFFFAOYSA-N
rxn:3:49823:2503:117371,CSc1cn(CC2C(c3cc(C(=O)NC(C)CC4CCCC4)cs3)C2(F)F)nn1,UUXSVYIUQDPPJM-UHFFFAOYSA-N
rxn:3:49821:2503:92507,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)(C(C)C)C(C)C)s3)C2(F)F)nn1,GYACHSPUSPNTPB-UHFFFAOYSA-N
rxn:3:62479:6438:100378,CC(C)C(C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2cc(-c3ccsc3)cs2)nn1,AIFZMVKIDGQDPJ-FIWHBWSRSA-N
rxn:3:60582:37769:71657,C=CC[C@H](C(=O)NC(C)C(CC)CC)n1cc(-c2cc3sccc3s2)nn1,SPNJTXJCWICRCZ-FQNRMIAFSA-N
rxn:3:49821:2503:113045,COc1ccc([C@@H](NC(=O)c2ccc(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,JDKOUAAKLUGWFS-VYHPPPRESA-N
rxn:3:49156:35065:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2cccs2)nn1,WVHGGAIBZOIUMX-UHFFFAOYSA-N
rxn:3:50151:39712:117371,Cc1cc(C(=O)NC(C)CC2CCCC2)sc1C1C(Cn2cc(S(F)(F)(F)(F)F)nn2)C1(F)F,PWLGSRIHAVVQRV-UHFFFAOYSA-N
rxn:3:43458:6427:95686,CCOCC(C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,UHHHYWZMNKQNIY-UHFFFAOYSA-N
rxn:3:50151:2503:71839,CSc1cn(CC2C(c3sc(C(=O)NC(c4ccc(CC(C)C)cc4)C(C)(C)C)cc3C)C2(F)F)nn1,MFRQOWDDGNZKFP-UHFFFAOYSA-N
rxn:3:60580:6438:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,SHVQLRWJRSWIAC-IBGZPJMESA-N
rxn:1:62688:2156,NC1CCC(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)C1,CDBHOEWGAASNCG-UHFFFAOYSA-N
rxn:1:62688:6568,NCC(F)(CN)Cc1cn(-c2cc(I)cc(I)c2I)nn1,NJBRFJWKDVTIMH-UHFFFAOYSA-N
rxn:1:62688:4812,CC(C)(C)c1nnc([C@@H](N)Cc2cn(-c3cc(I)cc(I)c3I)nn2)o1,ROLVJPFQJMQEGD-NSHDSACASA-N
rxn:1:52345:7849,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cc(Cl)cc(F)c3Cl)nn2)cc1Cl,YRYYEXIENRRQNX-UHFFFAOYSA-N
rxn:1:62688:5186,CC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1ccccc1O,YEAIJVIRUUEVCZ-UHFFFAOYSA-N
rxn:1:41765:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(Cl)cc3C#N)nn2)C1,WIPNCHDFEAGUDT-UHFFFAOYSA-N
rxn:1:62688:38926,N[C@@H](CC(=O)O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,LAWKCGOOKFFUTG-SSDOTTSWSA-N
rxn:1:52345:791,Oc1cc(Cl)c(C2CC2CCn2cc(-c3ccccc3I)nn2)cc1Cl,QFKYDOZFAAHPFD-UHFFFAOYSA-N
rxn:1:62688:3082,CN1CCCC1CCc1cn(-c2cc(I)cc(I)c2I)nn1,RZALMJSKRHJOHB-UHFFFAOYSA-N
rxn:1:41994:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4ccc(O)nn4)nn3)cc21,DDAQOHITLPBMFZ-UHFFFAOYSA-N
rxn:1:57112:31489,Oc1ccc(CCCn2cc(-c3cc(Cl)ccc3I)nn2)nn1,JGPNFYXFLDVDGR-UHFFFAOYSA-N
rxn:1:62688:10960,CCc1nccn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,VQHUNQVUSUREFE-UHFFFAOYSA-N
rxn:1:62688:32478,CC(C)(C)OC(=O)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,DJIPHHGIRDTECG-UHFFFAOYSA-N
rxn:1:62688:39764,CC1CCC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,ZCAUHQGOGZMJAK-UHFFFAOYSA-N
rxn:1:52389:27787,Cc1cc(Cn2cc(-c3ccc4ccc(C(=O)O)nc4c3)nn2)cnc1Cl,BRZJMOUTUGFDTI-UHFFFAOYSA-N
rxn:1:42304:23,Clc1cncc(Cl)c1C#CCn1cc(CNc2ncncc2I)nn1,DKKHNYMUYOUXJO-UHFFFAOYSA-N
rxn:1:62588:26070,O=C1CC(c2cn(C3CCCC3I)nn2)CN1CCS,LTXIALPQDMWNFM-UHFFFAOYSA-N
rxn:1:62688:11906,OCC12CCC(c3cn(-c4cc(I)cc(I)c4I)nn3)(CC1)CC2,RELPBEDDTFHYTN-UHFFFAOYSA-N
rxn:1:62688:2473,OC1COCC1c1cn(-c2cc(I)cc(I)c2I)nn1,ZEORQYRMKDQJAT-UHFFFAOYSA-N
rxn:1:62688:23078,Ic1cc(I)c(I)c(-n2cc(C3CNC4(CCCC4)CO3)nn2)c1,SPFBBBWMKUPYBV-UHFFFAOYSA-N
rxn:1:61018:22842,OCCn1cc(-c2cncc(-n3nc(C4CCCC4)c(I)c3I)c2)nn1,UZHBMVQHZZMCLL-UHFFFAOYSA-N
rxn:1:49432:6187,OC1(c2cn(C3(CI)CCNC3)nn2)CCSC1,JLHMDEFQCDVACV-UHFFFAOYSA-N
rxn:1:49432:2227,CC(C)(c1cn(C2(CI)CCNC2)nn1)C(F)F,CFAMKLRBHBKDGD-UHFFFAOYSA-N
rxn:1:61784:2166,Nc1ccc(C(=O)c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)nc1,ORGHCMUKWBYZKF-UHFFFAOYSA-N
rxn:1:49432:23825,ICC1(n2cc(C3(n4ccnc4)CC3)nn2)CCNC1,QGSWQQREWXASRN-UHFFFAOYSA-N
rxn:1:61784:1363,O=CC1(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCS1,FVPFRGJEIOWPDD-UHFFFAOYSA-N
rxn:1:61784:1188,OC(c1ccc(I)cc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,BFNCYUVIWFEDOQ-UHFFFAOYSA-N
rxn:1:61784:23826,Ic1n[nH]c2ccc(-n3cc(C4(n5ccnc5)CCC4)nn3)cc12,DYENLGSRMSWEFH-UHFFFAOYSA-N
rxn:1:61784:39739,C=C[C@](C)(O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,JFPIQUKBPFTZMH-ZDUSSCGKSA-N
rxn:1:62688:7759,CN1CCCC1(C)c1cn(-c2cc(I)cc(I)c2I)nn1,HBURNBUKFLOZPP-UHFFFAOYSA-N
rxn:1:61784:3059,Oc1cccc(Cl)c1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,BLEFMVJIKJQURW-UHFFFAOYSA-N
rxn:1:62565:32728,F[C@]12CCC[C@]1(c1cn(-c3ccnc4[nH]cc(I)c34)nn1)CNC2,VMPWQNSKDHULCF-CVEARBPZSA-N
rxn:1:61784:23134,Cn1cc(C2(c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)CC2)c2cc(O)ccc21,PCJJZTRRHIIKME-UHFFFAOYSA-N
rxn:1:62588:23834,N[C@@H]1CC[C@@H]1c1cn(C2CCCC2I)nn1,JYRAYEMBQXPZGV-PRXWZZOHSA-N
rxn:1:61784:1181,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCOC1,DHYNQHYILWDMHI-UHFFFAOYSA-N
rxn:1:43741:3799,Nc1ccc(-c2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)cc1,MNRKSGPHAIOBBD-UHFFFAOYSA-N
rxn:1:45614:6339,O=C(Cl)OC1(c2cn(Cc3cc4cccc(F)c4nc3Cl)nn2)CCSCC1,PDYJWYHZHQQQSW-UHFFFAOYSA-N
rxn:1:59985:2180,CSCC(N)c1cn([C@@H]2CC[C@H]2I)nn1,SVMBGTBDIWTZJU-HWABHILUSA-N
rxn:1:41907:3715,CCOC(=O)C(O)(c1cn(-c2ccc(I)cc2Cl)nn1)C(F)(F)F,MZOXJUMOOQGZKZ-UHFFFAOYSA-N
rxn:1:49421:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)c(I)c1I,WNNFGYIYXIGCIU-FUHWJXTLSA-N
rxn:1:62688:2150,NC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)C1CCC1,PBVVTASASINDBH-UHFFFAOYSA-N
rxn:1:62588:23726,O=S1(=O)CC(O)(c2cn(C3CCCC3I)nn2)C1,CQSIRBFXLZYRTQ-UHFFFAOYSA-N
rxn:1:43741:29431,COC1CCN(c2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2Cl)CC1,AVBQSONPZGJCKP-UHFFFAOYSA-N
rxn:1:61592:23567,Nc1c(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)sc2c(I)cncc12,FAYRLPQNDOWXET-VHSXEESVSA-N
rxn:1:43719:6339,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCSCC1,UQMHTDDCRXBYCV-UHFFFAOYSA-N
rxn:1:41723:6339,O=C(Cl)OC1(c2cn(-c3ccc(F)cc3I)nn2)CCSCC1,XXDNSWHSDWWWGP-UHFFFAOYSA-N
rxn:1:41907:28663,CC(C)(CCN)c1cn(-c2ccc(I)cc2Cl)nn1,DZRCAQYRBMSZFX-UHFFFAOYSA-N
rxn:1:41723:6341,O=C(Cl)OC1(c2cn(-c3ccc(F)cc3I)nn2)CCSC1,SFDIYBAECMMLRO-UHFFFAOYSA-N
rxn:1:62688:12224,N[C@@H](CO)CCc1cn(-c2cc(I)cc(I)c2I)nn1,HXEYWFOTDBBGQS-MRVPVSSYSA-N
rxn:1:43756:6339,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3F)nn2)CCSCC1,BKPADWRNLBGTLV-UHFFFAOYSA-N
rxn:1:45515:6349,O=C(Cl)OC1(c2cn(Cc3cc4cc(Cl)ccc4nc3Cl)nn2)CCCC1,UNCJVWKSCPJVGG-UHFFFAOYSA-N
rxn:1:62688:8816,N[C@H](CO)CCc1cn(-c2cc(I)cc(I)c2I)nn1,HXEYWFOTDBBGQS-QMMMGPOBSA-N
rxn:1:65223:12172,NC1(c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CCSC1,DJZPFLFDRXJGTM-UHFFFAOYSA-N
rxn:1:62555:31663,O=Cc1cc(I)cc(I)c1OCc1cn(-c2ccnc3[nH]cc(Cl)c23)nn1,OODMDTFESRMPRZ-UHFFFAOYSA-N
rxn:1:41723:28393,NCC(CC1CC1)c1cn(-c2ccc(F)cc2I)nn1,TWTWHBRTPVOTCG-UHFFFAOYSA-N
rxn:1:61799:23199,NCCC(c1cn(-c2cc(F)ccc2I)nn1)C1CC1,QSNGJXQSVWYCMA-UHFFFAOYSA-N
rxn:1:41918:23838,NC[C@@H]1CC[C@H]1c1cn(-c2ccc(Cl)cc2I)nn1,QBMZYBVOLJWAGN-WCBMZHEXSA-N
rxn:1:41372:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(F)cc3Cl)nn2)C1,VGPXVFQKXYUNPQ-UHFFFAOYSA-N
rxn:1:62565:2075,O=Cc1cc(Cl)c(OCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(Cl)c1,FBJMEZYOLYWIEO-UHFFFAOYSA-N
rxn:1:65513:23200,NCC(c1cn(-c2ccc(I)cc2)nn1)C1CC1,NQKQECHODOSIKA-UHFFFAOYSA-N
rxn:1:49765:6341,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(Cl)c3)nn2)CCSC1,BMFXEVHFFGYPLR-UHFFFAOYSA-N
rxn:1:41918:23835,NC[C@@H]1CC[C@@H]1c1cn(-c2ccc(Cl)cc2I)nn1,QBMZYBVOLJWAGN-WPRPVWTQSA-N
rxn:1:43719:2010,NC(CC1CC1)c1cn(-c2ccc(Cl)c(I)c2)nn1,KDKJRGNYSNWFNA-UHFFFAOYSA-N
rxn:1:43697:23199,NCCC(c1cn(-c2cc(Cl)ccc2I)nn1)C1CC1,SHUMZNGAZGEMNS-UHFFFAOYSA-N
rxn:1:40151:18240,Cc1ccnc(Cl)c1C=CCn1cc(Cn2ncc(C3CC3)c2I)nn1,RVJZPRBAJXYQIX-UHFFFAOYSA-N
rxn:1:49432:1339,Cc1cc(N)c(F)cc1-c1cn(C2(CI)CCNC2)nn1,VUOXRCCTZMWKIY-UHFFFAOYSA-N
rxn:1:49432:17749,Nc1cc(-c2cn(C3(CI)CCNC3)nn2)cc2c1NC(=O)C21CC1,SDMIYSJAHXNCHF-UHFFFAOYSA-N
rxn:1:49432:1393,OC1(c2cn(C3(CI)CCNC3)nn2)CCC(F)(F)CC1,NUOCWFMTLLHQHN-UHFFFAOYSA-N
rxn:1:45954:31821,Cc1cc(C=CCCn2cc(-c3cnc(C#N)c(Cl)c3)nn2)cc(N)c1N,JFOONSXFEJHQGZ-UHFFFAOYSA-N
rxn:1:45213:18240,CCCN1C(=O)C(Cl)=C(n2cc(Cn3ncc(C4CC4)c3I)nn2)C1O,YUQHAFNNGKPIFE-UHFFFAOYSA-N
rxn:1:49432:2665,CC(C)(F)c1cn(C2(CI)CCNC2)nn1,VJDRASDQYLBDJH-UHFFFAOYSA-N
rxn:1:49432:682,CCc1c2ccc(C)n2cc[n+]1Cc1cn(C2(CI)CCNC2)nn1,JIDVPIKXESXKRD-UHFFFAOYSA-N
rxn:1:60111:37759,Oc1cnc(Cl)cc1-c1cn(I)nn1,KKMWCBRTEIWGMI-UHFFFAOYSA-N
rxn:1:62535:6341,Cc1cc(-n2cc(C3(OC(=O)Cl)CCSC3)nn2)cnc1Cl,TYCWOUXYBPJNJD-UHFFFAOYSA-N
rxn:1:61784:22489,Nc1c(C2CCC2)cnn1Cc1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,QPNBHQLITYKHMP-UHFFFAOYSA-N
rxn:1:61784:22462,CC(C)c1cnn(Cc2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1N,ZXMYAKAAXXKXIE-UHFFFAOYSA-N
rxn:1:61784:22337,COc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1Cl,FSTMABSEYMRXBC-UHFFFAOYSA-N
rxn:1:48925:1674,Nc1cc(F)c(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)cc1F,CAXYHAHGEUTBMW-UHFFFAOYSA-N
rxn:1:48920:1674,Nc1cc(Cl)c(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)cc1F,VRITXIOVZSXRID-UHFFFAOYSA-N
rxn:1:65438:24034,OC(c1cn(Cc2ccc(I)c(Cl)c2)nn1)C(F)(F)F,JSHGNHXWQGGKHV-UHFFFAOYSA-N
rxn:1:43741:39481,Clc1nc(Cl)c2c(C#CCn3cc(COCCI)nn3)c[nH]c2n1,XOHHVMSTGGZUPM-UHFFFAOYSA-N
rxn:1:61753:22760,FC1(F)COCC1n1cc(-c2cncc(-n3nc(C4CCC4)c(Cl)c3I)c2)nn1,AXXZJEKEOHEHGE-UHFFFAOYSA-N
rxn:1:61753:22721,CC(C)c1nn(-c2cncc(-c3cn(C4COCC4(F)F)nn3)c2)c(I)c1I,NHNKHKICUGQOKE-UHFFFAOYSA-N
rxn:1:61784:9738,O=C(c1ccccc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,DECHCTPTKNHPDP-UHFFFAOYSA-N
rxn:1:61592:31896,O[C@H](CCl)[C@H](CCl)n1cc(-c2ccncc2I)nn1,DWZIGTVTZGNCLV-WDEREUQCSA-N
rxn:1:51538:22842,O=C(Cl)Cn1cc(-c2cncc(-n3nc(C4CCCC4)c(I)c3I)c2)nn1,QWSUJPOSMIHGFW-UHFFFAOYSA-N
rxn:1:62688:38438,COCCC(N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,CFFVUORONIDNGJ-UHFFFAOYSA-N
rxn:1:61784:1138,O=C(CCCCl)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,RRNDEIYFTDNRLD-UHFFFAOYSA-N
rxn:1:45657:6347,O=C(Cl)OC1(c2cn(Cc3cc4c(I)cccc4nc3Cl)nn2)CCOCC1,CSEWGNGTEVWXIG-UHFFFAOYSA-N
rxn:1:47710:23819,Ic1c[nH]c2c(-n3cc(C4(n5ccnn5)CCSCC4)nn3)nccc12,MUSAXRBKLNBWSC-UHFFFAOYSA-N
rxn:1:61784:31786,NC(CCO)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,YJIBOBBCGDBRRP-UHFFFAOYSA-N
rxn:1:61784:22628,N#Cc1cnn(-c2ccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)cc2)c1I,IQZMYNGOTHLXQU-UHFFFAOYSA-N
rxn:1:49432:1394,OC1(c2cn(C3(CI)CCNC3)nn2)CSC1,CFCNTRFLUMOADK-UHFFFAOYSA-N
rxn:1:49432:2598,Sc1ccccc1-c1cn(C2(CI)CCNC2)nn1,AKKWUQAMKOWWNN-UHFFFAOYSA-N
rxn:1:49432:2659,CC(C)(F)C(C)(C)c1cn(C2(CI)CCNC2)nn1,GFTTWTHPLPJLHC-UHFFFAOYSA-N
rxn:1:43256:1549,Cc1cc([N+](=O)[O-])cc(C#CCn2cc(C(C)Oc3ncc(I)cc3C(F)(F)F)nn2)c1N,VEXLYJNNVKPFBK-UHFFFAOYSA-N
rxn:1:44141:22626,CCOC(=O)c1cnn(Cc2cn(CCC#Cc3cnc(F)cc3C)nn2)c1I,IPMIMGZKKLZKJC-UHFFFAOYSA-N
rxn:1:44141:6413,Cc1cc(F)ncc1C#CCCn1cc(-c2ccc(-c3nccs3)cc2)nn1,WEDFDSHUBKPQFP-UHFFFAOYSA-N
rxn:1:49432:39712,FS(F)(F)(F)(F)c1cn(C2(CI)CCNC2)nn1,RMLNKAIUGLZTRA-UHFFFAOYSA-N
rxn:1:49432:1923,ICC1(n2cc(Cc3c[nH]c4ncsc34)nn2)CCNC1,VDASMUGLTYJPPH-UHFFFAOYSA-N
rxn:1:41249:18240,ClC1(Cl)CC1CCn1cc(Cn2ncc(C3CC3)c2I)nn1,FGGZBZTXPJAMGL-UHFFFAOYSA-N
rxn:1:49432:22260,CC(C)c1cnoc1-c1cn(C2(CI)CCNC2)nn1,MDPLJLGDTDCHBF-UHFFFAOYSA-N
rxn:1:49432:23629,CC(c1cn(C2(CI)CCNC2)nn1)n1cc(I)cn1,ROYIBJZEOWYPSN-UHFFFAOYSA-N
rxn:1:49432:1993,OC(c1cn(C2(CI)CCNC2)nn1)c1cc(C(F)(F)F)co1,KHJBVPHCTIJAQZ-UHFFFAOYSA-N
rxn:1:61592:18240,O[C@H](CCl)[C@H](CCl)n1cc(Cn2ncc(C3CC3)c2I)nn1,VDSHISTWIZDANN-NWDGAFQWSA-N
rxn:1:41622:18240,Clc1nc(Cl)c2c(C=CCn3cc(Cn4ncc(C5CC5)c4I)nn3)c[nH]c2n1,SOVHUZPHZVRDAP-UHFFFAOYSA-N
rxn:1:49432:1826,CCc1cc(N)ncc1-c1cn(C2(CI)CCNC2)nn1,UFQCJNZEWYXWHC-UHFFFAOYSA-N
rxn:1:49432:31526,ICC1(n2cc(-c3cc(I)cc(I)c3)nn2)CCNC1,HTBIGAGRHTXBDE-UHFFFAOYSA-N
rxn:1:49432:2089,Cc1csc(-c2cn(C3(CI)CCNC3)nn2)c1,SERYCJBFEXWRMG-UHFFFAOYSA-N
rxn:1:49432:12225,OC(CCCl)c1cn(C2(CI)CCNC2)nn1,ZGZXAFWPVDSNKJ-UHFFFAOYSA-N
rxn:1:50325:31821,N#Cc1ncc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)cc1Cl,IOMXVPJEGNAZFS-UHFFFAOYSA-N
rxn:1:65438:8770,NCc1cn(Cc2ccc(I)c(Cl)c2)nn1,VJEIRORSIXGWBT-UHFFFAOYSA-N
rxn:1:61784:22634,NCc1cnn(-c2ccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)cc2)c1I,ZSVXXKYNBFGIRH-UHFFFAOYSA-N
rxn:1:65427:23567,CC(=O)C(C)(C)n1cc(-c2sc3c(I)cncc3c2N)nn1,PIAUUXKTNDKPRQ-UHFFFAOYSA-N
rxn:1:62181:23567,Nc1c(-c2cn(S(=O)(=O)C(F)(F)F)nn2)sc2c(I)cncc12,JDOXBRKWLKGREH-UHFFFAOYSA-N
rxn:1:61675:23567,C[C@H](c1ccccc1Cl)n1cc(-c2sc3c(I)cncc3c2N)nn1,MBXIJQXXRNDCNH-SECBINFHSA-N
rxn:1:61784:22597,NCc1cnn(-c2ccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)cc2)c1Cl,TWEZUNJHEVWKHW-UHFFFAOYSA-N
rxn:1:64399:23567,Nc1c(-c2cn(CC(O)C(F)(F)F)nn2)sc2c(I)cncc12,BDWOGSQQSIYQBX-UHFFFAOYSA-N
rxn:1:61784:22635,NCc1cnn(-c2cccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1I,NEVVEZCZQHAOPV-UHFFFAOYSA-N
rxn:1:61674:23567,C[C@@H](c1ccccc1Cl)n1cc(-c2sc3c(I)cncc3c2N)nn1,MBXIJQXXRNDCNH-VIFPVBQESA-N
rxn:1:65438:10818,NC(=O)NCc1cn(Cc2ccc(I)c(Cl)c2)nn1,QZJCLXKQBXWMEE-UHFFFAOYSA-N
rxn:1:61784:16889,CCCc1c(CN)cnn1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,BSTHZNMHQVFRSS-UHFFFAOYSA-N
rxn:1:62516:23567,C[C@@H](CO)n1cc(-c2sc3c(I)cncc3c2N)nn1,BYZZOIMWVZUXFF-LURJTMIESA-N
rxn:1:60111:354,O=C(c1ccsc1)c1cn(I)nn1,YSTMFXYBLFUIAK-UHFFFAOYSA-N
rxn:1:42204:23567,CC(c1ccccc1Cl)n1cc(-c2sc3c(I)cncc3c2N)nn1,MBXIJQXXRNDCNH-UHFFFAOYSA-N
rxn:1:41907:6348,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCOC1,MVHHOCKXGVWWEU-UHFFFAOYSA-N
rxn:1:61784:22598,NCc1cnn(-c2cccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1Cl,IZDAEUFBTRBTKL-UHFFFAOYSA-N
rxn:1:59278:22862,CCCc1nn(-c2cncc(-c3cn(CC(F)(F)CO)nn3)c2)c(I)c1I,LINYLMWLJXIPKH-UHFFFAOYSA-N
rxn:1:65771:6341,O=C(Cl)OC1(c2cn(CC=Cc3ccncc3Cl)nn2)CCSC1,OSQJVLBIIDBOFZ-UHFFFAOYSA-N
rxn:1:64149:12172,NC1(c2cn(Cc3ccc(I)cc3)nn2)CCSC1,SHJTVJCVSUTBAW-UHFFFAOYSA-N
rxn:1:62688:6341,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCSC1,AVTFQPFLVDABGH-UHFFFAOYSA-N
rxn:1:59278:22720,CC(C)c1nn(-c2cncc(-c3cn(CC(F)(F)CO)nn3)c2)c(I)c1Cl,GQBATLQCMVFGDL-UHFFFAOYSA-N
rxn:1:62565:2800,Oc1c(F)cccc1Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,KVSKQBOAJRFKCM-UHFFFAOYSA-N
rxn:1:61784:355,OC(c1ccsc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,LTZULHBWJGOKKJ-UHFFFAOYSA-N
rxn:1:62565:8665,CSC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCC1,WDQIFVPJAYAGCD-UHFFFAOYSA-N
rxn:1:61784:8611,COC(=O)C(O)(c1cn(-c2ccc3[nH]nc(I)c3c2)nn1)C(F)(F)F,XXOPJRYMXJOUND-UHFFFAOYSA-N
rxn:1:59278:22861,CCCc1nn(-c2cncc(-c3cn(CC(F)(F)CO)nn3)c2)c(I)c1Cl,SRGDLVRXKBYLNV-UHFFFAOYSA-N
rxn:1:55440:6341,O=C(Cl)OC1(c2cn(CC3CC3c3ccnc(Cl)c3Cl)nn2)CCSC1,RMURAUXLZXYQQU-UHFFFAOYSA-N
rxn:1:61784:1227,CC1(C)CCC(O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,JXCYWDHGYHLOAI-UHFFFAOYSA-N
rxn:1:61784:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c(I)c1,OZFOTEZMUSHAFN-UHFFFAOYSA-N
rxn:1:49432:2239,NC(C(=O)c1cn(C2(CI)CCNC2)nn1)C1CC1,PCBCYXXRPJGERV-UHFFFAOYSA-N
rxn:1:45526:6349,O=C(Cl)OC1(c2cn(Cc3cc4c(Cl)cccc4nc3Cl)nn2)CCCC1,NOSGGIBHRUENLM-UHFFFAOYSA-N
rxn:1:61784:5688,CC(C)(Oc1cccc(O)c1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KBLTZZOIZBNCRS-UHFFFAOYSA-N
rxn:1:43719:6341,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCSC1,OITKQRAFRPLMIT-UHFFFAOYSA-N
rxn:1:61754:22700,CCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(I)c1Cl,ULOHWENVVVSIIH-KBPBESRZSA-N
rxn:1:62565:10671,Nc1cc(C(=O)Nc2cccc(-c3cn(-c4ccnc5[nH]cc(I)c45)nn3)c2)ccc1Cl,VXWRKNXBFUEGAZ-UHFFFAOYSA-N
rxn:1:50008:6339,O=C(Cl)OC1(c2cn(CC3C(c4ccnc(Cl)c4Cl)C3(F)F)nn2)CCSCC1,WBIAIYWXNAPRBZ-UHFFFAOYSA-N
rxn:1:61784:1400,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCC2(CC2)CC1,KWXUYUVMVDMSCB-UHFFFAOYSA-N
rxn:1:49414:22693,CCc1nn(-c2cncc(-c3cn([C@H]4CC[C@H]4F)nn3)c2)c(Cl)c1I,SBCRJNZFFUGARE-RISCZKNCSA-N
rxn:1:48734:1674,Nc1ccc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c(Cl)c1,FFAGTIWRNAMNGH-UHFFFAOYSA-N
rxn:1:62688:6339,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCSCC1,ZCMZKLSYZOIVIR-UHFFFAOYSA-N
rxn:1:48909:1674,Nc1ccc(F)c(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c1F,SUIHUKCVZPUVTC-UHFFFAOYSA-N
rxn:1:62688:4422,Ic1cc(I)c(I)c(-n2cc(CN3CCCOCC3)nn2)c1,FDNJRFNQVWCTMF-UHFFFAOYSA-N
rxn:1:53782:31313,Nc1cc(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)ccc1Cl,KXTMUEAXBLULQN-UHFFFAOYSA-N
rxn:1:43761:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3C#CCCl)nn2)c1,AGTAITRCYLFULS-UHFFFAOYSA-N
rxn:1:42796:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4n[nH]c5ncnc(Cl)c45)nn3)cc21,CPXAHOABSNSROR-UHFFFAOYSA-N
rxn:1:49433:11781,FC(F)COCc1cn(C2(CI)CNC2)nn1,BPZOLBQLALSUKO-UHFFFAOYSA-N
rxn:1:62514:22681,Cc1nn(-c2cncc(-c3cn([C@H]4CCC[C@@H]4O)nn3)c2)c(I)c1I,VVPPNBJALNSDQI-KBPBESRZSA-N
rxn:1:62688:27686,O=C1CC(O)CN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,KEGFISSHNLLEOR-UHFFFAOYSA-N
rxn:1:42376:14360,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(I)c(F)c3F)nn2)n1,ASSPESBYUNHAHW-UHFFFAOYSA-N
rxn:1:55723:1188,Oc1cc(Cl)c(C2CC2Cn2cc(C(O)c3ccc(I)cc3)nn2)cc1Cl,PHDDEZJBPOOOFY-UHFFFAOYSA-N
rxn:1:46771:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3C=CCCCl)nn2)c1,OSICMPBBXPHRNA-UHFFFAOYSA-N
rxn:1:58650:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3CCCCl)nn2)c1,WVDJGUFFWBNNHI-UHFFFAOYSA-N
rxn:1:47483:28128,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(Cl)c(F)c(Cl)c3)nn2)cc1Cl,HHMPDTQAAVOMDI-UHFFFAOYSA-N
rxn:1:62688:38458,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCOCC1,VYKMOMKIEDIOAG-UHFFFAOYSA-N
rxn:1:62688:13970,CC1(C)CCCC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,ZZQUBMIXDJKBNP-UHFFFAOYSA-N
rxn:1:52337:38145,Oc1c(Cl)cc(Cl)cc1C1CC1CCn1cc(-c2cc(I)ccc2Cl)nn1,YQRMXQMWXRLRHN-UHFFFAOYSA-N
rxn:1:62688:38404,O=S(=O)(Cl)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DUUDTSZJASXSJC-UHFFFAOYSA-N
rxn:1:42376:1173,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(O)c(Cl)c3)nn2)n1,LESVXSHDHGKPNO-UHFFFAOYSA-N
rxn:1:62688:12187,FC(F)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,FDGWKRGZAWAKGO-UHFFFAOYSA-N
rxn:1:43631:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3c(C)cccc3Cl)nn2)c1,KVQTUPJJWMFIFL-UHFFFAOYSA-N
rxn:1:62688:37757,Fc1cc(Cl)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)cn1,VZLDJOYTNCUUSS-UHFFFAOYSA-N
rxn:1:41709:3500,Nc1nnnn1Cc1cn(CC=Cc2ccccc2I)nn1,JDUMOWDDYKHCHC-UHFFFAOYSA-N
rxn:1:51538:22801,CC(C)Cc1nn(-c2cncc(-c3cn(CC(=O)Cl)nn3)c2)c(I)c1Cl,TVIBBHVVQRRJSJ-UHFFFAOYSA-N
rxn:1:61799:2437,OC1(c2cn(-c3cc(F)ccc3I)nn2)CCCCC1Cl,HYKKLSHHENWJEZ-UHFFFAOYSA-N
rxn:1:51538:22799,CC(C)Cc1cc(I)n(-c2cncc(-c3cn(CC(=O)Cl)nn3)c2)n1,QTTGQTUOKGSALW-UHFFFAOYSA-N
rxn:1:48733:1674,Nc1ccc(Cl)c(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c1,LJOSZVOUMKRHJZ-UHFFFAOYSA-N
rxn:1:61784:12142,FC(F)(c1ccoc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,UILJJMOPNQNHLN-UHFFFAOYSA-N
rxn:1:65513:6348,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3)nn2)CCOC1,VOKVHTZXIOOBEE-UHFFFAOYSA-N
rxn:1:61784:5786,CC(C)(OCc1ccccc1O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,SCUCXIBKCNPHKF-UHFFFAOYSA-N
rxn:1:45191:1570,O=C1C(Cl)=C(n2cc(COc3c(I)cc(C=NO)cc3I)nn2)C(O)N1C1CC1,OVPDVNXRDOQVEY-UHFFFAOYSA-N
rxn:1:43741:29621,Cn1ccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,SFYAJOZHZNJCCW-UHFFFAOYSA-N
rxn:1:61784:22350,COc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1O,RLFGZIHGFUHFAX-UHFFFAOYSA-N
rxn:1:61753:22758,FC1(F)COCC1n1cc(-c2cncc(-n3nc(C4CCC4)cc3I)c2)nn1,WUVSCJBISMRTCY-UHFFFAOYSA-N
rxn:1:59985:26070,O=C1CC(c2cn([C@@H]3CC[C@H]3I)nn2)CN1CCS,KMTGDHRHZTWPJT-HOGWDWRMSA-N
rxn:1:62559:5683,Cc1cc(-n2cc(C3(Oc4ccc(O)cc4)CCCCC3)nn2)c2c(I)c[nH]c2n1,IPNIDQWYEKVHLU-UHFFFAOYSA-N
rxn:1:41622:31811,CC(N)c1ccc(-c2cn(CC=Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1Cl,UFWFMHHIVAWYMR-UHFFFAOYSA-N
rxn:1:62565:7755,CC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCCN1,NCJCLHNBMHZLQD-UHFFFAOYSA-N
rxn:1:45646:39417,OC1(c2cn(Cc3cc4cc(I)ccc4nc3Cl)nn2)CCOCC1,POOHSVWQUZCCPE-UHFFFAOYSA-N
rxn:1:61784:23392,O[C@H]1C[C@@H](c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,YWXGWKXGSLQLTA-OTSSQURYSA-N
rxn:1:64064:22861,CCCc1nn(-c2cncc(-c3cn(C4CCOC4)nn3)c2)c(I)c1Cl,PELOMPFMFCWKCM-UHFFFAOYSA-N
rxn:1:48921:1674,Nc1cc(Cl)c(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c(Cl)c1,CHCKHNCACGMTAG-UHFFFAOYSA-N
rxn:1:42018:6347,Cc1ccc(I)cc1-n1cc(C2(OC(=O)Cl)CCOCC2)nn1,WPNLMPPYUUSFOL-UHFFFAOYSA-N
rxn:1:59985:22741,Ic1c(C2CC2)nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c1I,PEJUTPSVWXDAAJ-TZMCWYRMSA-N
rxn:1:62559:6349,Cc1cc(-n2cc(C3(OC(=O)Cl)CCCC3)nn2)c2c(I)c[nH]c2n1,UXDDFAWRSPEUTR-UHFFFAOYSA-N
rxn:1:62688:13972,CNC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,KTXWDOGNKGFHHT-UHFFFAOYSA-N
rxn:1:62688:2162,NC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,RNZBKDYDWPVRBV-UHFFFAOYSA-N
rxn:1:60379:23629,CC(c1cn(CC2(F)CCNC2)nn1)n1cc(I)cn1,NEGYAMBQBWXNHF-UHFFFAOYSA-N
rxn:1:60812:36152,COc1cccc(C)c1-c1ccc(-c2cn([C@@H]3CCC[C@H]3OC(=O)Cl)nn2)nc1,XVDLOCVQYXFVRM-QZTJIDSGSA-N
rxn:1:62688:28236,O=CCC1(CCc2cn(-c3cc(I)cc(I)c3I)nn2)N=N1,UTTPCJPTIFZNFS-UHFFFAOYSA-N
rxn:1:62688:1958,OCC(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,XTPJRUZZTNCZAO-UHFFFAOYSA-N
rxn:1:62688:38433,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,RWJDMHIYDQZJIE-UHFFFAOYSA-N
rxn:1:49482:36152,COc1cccc(C)c1-c1ccc(-c2cn(C3CCCC3OC(=O)Cl)nn2)nc1,XVDLOCVQYXFVRM-UHFFFAOYSA-N
rxn:1:49433:23379,SCCCc1cn(C2(CI)CNC2)nn1,LZMZXRIPQRAJTA-UHFFFAOYSA-N
rxn:1:62688:2479,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,PFBUKXANRFKAHA-UHFFFAOYSA-N
rxn:1:62688:23806,Ic1cc(I)c(I)c(-n2cc(C3(n4cncn4)CC3)nn2)c1,OWRHJICMLZCZIF-UHFFFAOYSA-N
rxn:1:47680:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cccc(C(=O)O)c4Cl)nn3)cc21,VJYNDZKJYSINMR-UHFFFAOYSA-N
rxn:1:53793:31313,Nc1cccc(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1F,POGKUTPVGVJCJI-UHFFFAOYSA-N
rxn:1:62688:2669,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCOC1,DJLWQJOCLZTBNU-UHFFFAOYSA-N
rxn:1:54186:31313,Nc1ccc(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c(Cl)c1F,KZDQNQCEZYMWAV-UHFFFAOYSA-N
rxn:1:62688:7031,Ic1cc(I)c(I)c(-n2cc(C3CC34CNC4)nn2)c1,KYXUSVGYTVNXFH-UHFFFAOYSA-N
rxn:1:47486:39700,Nc1ccc(-c2cn(CC(O)C(O)c3ccc(N)c(Cl)c3Cl)nn2)c(Cl)c1,JRXMIXQUJFUMIE-UHFFFAOYSA-N
rxn:1:62688:11780,Ic1cc(I)c(I)c(-n2cc(C34CCCN3CCOC4)nn2)c1,QBFKDRPHNNETBI-UHFFFAOYSA-N
rxn:1:59225:660,O=S(=O)(c1cccc(Cl)c1Cl)n1cc(CCCCS)nn1,DTFMJTBJPATLRZ-UHFFFAOYSA-N
rxn:1:62688:4456,Cc1cc(C(N)Cc2cn(-c3cc(I)cc(I)c3I)nn2)ccc1F,PVWOHXZEWHZISK-UHFFFAOYSA-N
rxn:1:62688:2499,CC1CCC(C=O)(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C1,IISJBNMYGLBASN-UHFFFAOYSA-N
rxn:1:54959:2180,CSCC(N)c1cn(CC2CC2c2ccsc2Cl)nn1,GSVLEBCUEPHHLI-UHFFFAOYSA-N
rxn:1:62688:28592,Ic1cc(I)c(I)c(-n2cc(C3(c4ccncc4)CCCC3)nn2)c1,SUQFMDXHPWSVPV-UHFFFAOYSA-N
rxn:1:53723:31313,Nc1cccc(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1N,MCDHSRFBIOWSND-UHFFFAOYSA-N
rxn:1:62688:29590,CC(C)(C)[C@@H](O)c1cn(-c2cc(I)cc(I)c2I)nn1,OYOJTSHTOKTHKR-LBPRGKRZSA-N
rxn:1:64596:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(Cc3ccccc3I)nn2)c1,MRZTWHGEYYJDLG-UHFFFAOYSA-N
rxn:1:59109:3289,Oc1ccc(Cl)nc1CCCCn1cc(COc2ccccc2I)nn1,IFCVNRCTTNHLTD-UHFFFAOYSA-N
rxn:1:62688:11931,CCC(C)(O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,JIHKROFMWXOABY-UHFFFAOYSA-N
rxn:1:62688:7459,O=C(O)[C@H]1C[C@@](O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,GHOMDIJEOYLCPP-CQEZKREYSA-N
rxn:1:62688:24056,NCC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC2(C1)N=N2,WMGPEGXOVHWESV-UHFFFAOYSA-N
rxn:1:59142:23731,Clc1cc(Cl)c(CCCCn2cc([C@H]3C[C@H](n4ccnn4)C3)nn2)c(Cl)c1,WEUOOPTZBYIOTJ-MQMHXKEQSA-N
rxn:1:62688:6251,OCCCNc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncn1,BXUZWNQSKUTMCO-UHFFFAOYSA-N
rxn:1:62688:2103,NCC1(CC(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,UIVYQBKNOZHVPQ-UHFFFAOYSA-N
rxn:1:62688:30953,CC1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1N,IDBFYRURZBRTPY-UHFFFAOYSA-N
rxn:1:59837:31313,O=c1ccc(-c2cn([C@H]3CCc4c(F)cccc43)nn2)n[nH]1,LIXBMAVKCPEWIB-AWEZNQCLSA-N
rxn:1:59122:17764,Cc1cc(O)ncc1CCCCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,JSHABAGECMTTBL-UHFFFAOYSA-N
rxn:1:62688:1102,CCC(O)(COC)c1cn(-c2cc(I)cc(I)c2I)nn1,KNWDJAPFBXLUFZ-UHFFFAOYSA-N
rxn:1:43286:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cc(Cl)cc(C(=O)O)c4N)nn3)cc21,ZHGMAOVCDDGYLD-UHFFFAOYSA-N
rxn:1:42376:1461,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3cc(Cl)c(Cl)c(Cl)c3)nn2)n1,XJRKPCGTEVRWFL-UHFFFAOYSA-N
rxn:1:61784:23899,O[C@H]1C[C@H](c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,YWXGWKXGSLQLTA-XWEPSHTISA-N
rxn:1:61592:22859,CCCc1cc(I)n(-c2cncc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)n1,JDXVMAMJLUXORK-JKSUJKDBSA-N
rxn:1:62559:2500,Cc1cc(-n2cc(C3(OC(=O)Cl)CCCCC3)nn2)c2c(I)c[nH]c2n1,SKBIBEAQQVQWCU-UHFFFAOYSA-N
rxn:1:60032:1570,ON=Cc1cc(I)c(OCc2cn(-c3cccc4[nH]ncc34)nn2)c(I)c1,GKHJJHYGWINHPM-UHFFFAOYSA-N
rxn:1:61754:22740,O[C@H]1COC[C@@H]1n1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,FOMFHSJQPSELNR-KBPBESRZSA-N
rxn:1:65438:39455,NNCc1cn(Cc2ccc(I)c(Cl)c2)nn1,GWPJOHGDTJEXAW-UHFFFAOYSA-N
rxn:1:62688:28854,NCCC1C(c2ccccc2-c2cn(-c3cc(I)cc(I)c3I)nn2)C1(F)F,SKHKCQKTSAOJPE-UHFFFAOYSA-N
rxn:1:49433:18238,Clc1c(C2CCC2)cnn1Cc1cn(C2(CI)CNC2)nn1,SKNPDPPIKASXME-UHFFFAOYSA-N
rxn:1:62565:1400,OC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCC2(CC2)CC1,ZHICMCAQYZDCGI-UHFFFAOYSA-N
rxn:1:65438:39085,O=Cc1cn(Cc2ccc(I)c(Cl)c2)nn1,AQKFVFMLHJDSBZ-UHFFFAOYSA-N
rxn:1:62688:25677,Cc1ccnc(C)c1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,GOVVISJSVFOUJT-UHFFFAOYSA-N
rxn:1:61784:4008,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCCCC1,OJZRTPUELOXMSJ-UHFFFAOYSA-N
rxn:1:60198:12172,NC1(c2cn(-c3c(I)ccnc3F)nn2)CCSC1,XQSFXTFXRBLDLA-UHFFFAOYSA-N
rxn:1:43741:28417,CC(I)Cc1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,MLLYKOAYNPFVEI-UHFFFAOYSA-N
rxn:1:45603:6349,O=C(Cl)OC1(c2cn(Cc3cc4ccc(F)cc4nc3Cl)nn2)CCCC1,VPPCKXOXIROMON-UHFFFAOYSA-N
rxn:1:42018:6349,Cc1ccc(I)cc1-n1cc(C2(OC(=O)Cl)CCCC2)nn1,AOLAAUHYJLJNPZ-UHFFFAOYSA-N
rxn:1:61784:12192,F[C@@H]1COC[C@@H]1c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,OMOPDDJVJJEXLO-VHSXEESVSA-N
rxn:1:61753:22854,CCCc1nn(-c2cncc(-c3cn(C4COCC4(F)F)nn3)c2)c(Cl)c1I,BYBBFMPPFWWVOK-UHFFFAOYSA-N
rxn:1:62688:23328,O=C(Cl)c1cn(-c2cc(I)cc(I)c2I)nn1,UXWBLNHGKHZHMR-UHFFFAOYSA-N
rxn:1:62688:28661,CC(C)(CCO)c1cn(-c2cc(I)cc(I)c2I)nn1,OBLXUOQXDXRRCE-UHFFFAOYSA-N
rxn:1:59239:39921,Cc1c(N)ccc(CCCCn2cc(-c3ccc(I)nn3)nn2)c1Cl,WDSCWHUOKLAVTI-UHFFFAOYSA-N
rxn:1:61784:11792,OC1CC(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,YWXGWKXGSLQLTA-UHFFFAOYSA-N
rxn:1:61743:22700,CCNC(=O)C(F)(F)n1cc(-c2cncc(-n3nc(CC)c(Cl)c3I)c2)nn1,BDUHGMDUJCSCMN-UHFFFAOYSA-N
rxn:1:61784:3741,O=Cc1cccn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1=O,UFOWENYIMVNFCF-UHFFFAOYSA-N
rxn:1:62561:22693,CCc1nn(-c2cncc(-c3cn([C@H]4COC[C@H]4OC)nn3)c2)c(Cl)c1I,XCUMYMGNWJJVLY-LSDHHAIUSA-N
rxn:1:59278:22761,OCC(F)(F)Cn1cc(-c2cncc(-n3nc(C4CCC4)c(I)c3I)c2)nn1,PMOLUYRKBQHSDB-UHFFFAOYSA-N
rxn:1:55095:6341,O=C(Cl)OC1(c2cn(CC3CC3c3ccncc3Cl)nn2)CCSC1,QMDIOQDGMJGAIO-UHFFFAOYSA-N
rxn:1:43741:3132,SCCCc1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,PSROTXRPJJXMGD-UHFFFAOYSA-N
rxn:1:59518:1674,Oc1c(CCCCn2cc(-c3ccc(I)o3)nn2)cc(Cl)c2cccnc12,MELNSXGOEXZQKW-UHFFFAOYSA-N
rxn:1:62688:2010,NC(CC1CC1)c1cn(-c2cc(I)cc(I)c2I)nn1,NGXMJDSBMCCFTD-UHFFFAOYSA-N
rxn:1:62688:30943,CNC(=O)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,UCFMRDUPIBXAMC-UHFFFAOYSA-N
rxn:1:62688:2252,CC(C)(C)C1CCC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,KQDJXDFPSRQJMT-UHFFFAOYSA-N
rxn:1:43756:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(I)cc3F)nn2)C1,IKWDBIPITPSETK-UHFFFAOYSA-N
rxn:1:62688:38152,CN(C)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,YRGUSUPBHZUBAI-UHFFFAOYSA-N
rxn:1:62688:17479,CC(C)Cc1cc(N)nn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,KIBVUTOCIPKRDI-UHFFFAOYSA-N
rxn:1:62688:11794,CC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)O,KFLFRKZPROZEED-UHFFFAOYSA-N
rxn:1:47486:1670,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Cl)c3Cl)nn2)c(Cl)c1Cl,IQPLZGLACXBRJL-UHFFFAOYSA-N
rxn:1:55866:1188,Nc1ccc(C2CC2Cn2cc(C(O)c3ccc(I)cc3)nn2)c(Cl)c1Cl,YQKCRGAKBIOBNO-UHFFFAOYSA-N
rxn:1:62688:27889,Oc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncc1Cl,TXUHUKBNAUMRAD-UHFFFAOYSA-N
rxn:1:62688:1101,CC1CCCC1(O)c1cn(-c2cc(I)cc(I)c2I)nn1,VVQAQWFCKUJODL-UHFFFAOYSA-N
rxn:1:44195:17764,Cc1cc(C#CCCn2cc(-c3cc(I)c4c(c3)C(C(C)C)C(=O)N4)nn2)cnc1O,FIEINRBYJJHWBO-UHFFFAOYSA-N
rxn:1:52703:23651,Cc1ncc(-c2cn(CCC3CC3c3cc(Cl)cc(C=O)c3O)nn2)cc1Cl,VICHRFBXHZIZTF-UHFFFAOYSA-N
rxn:1:62688:14992,OCC1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,URGOFKQMDHXODG-UHFFFAOYSA-N
rxn:1:62688:31536,C[C@@]1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1=O,RCXZTWQNMJQPPU-HNNXBMFYSA-N
rxn:1:63410:31313,O=c1ccc(-c2cn([C@@H]3CCc4c(F)cccc43)nn2)n[nH]1,LIXBMAVKCPEWIB-CQSZACIVSA-N
rxn:1:49432:11997,O=S(=O)(Cl)CCc1cn(C2(CI)CCNC2)nn1,ZSHPSSQTAKOGQF-UHFFFAOYSA-N
rxn:1:47486:37726,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Cl)c3O)nn2)c(Cl)c1Cl,PPJHUEVPYZMMGQ-UHFFFAOYSA-N
rxn:1:62688:23384,O=C(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,CKUBOHFUBYUSEN-UHFFFAOYSA-N
rxn:2:125845:166003,O=c1[nH]nc(NC2CCc3ccc(-c4cc[nH]c4)cc32)[nH]c1=O,NEMNBEZRTQDMTN-UHFFFAOYSA-N
rxn:2:114213:140099,CCC(Nc1c[nH][nH]c1=O)c1ccc(-c2cccs2)s1,JBTHLKIFOYWHAO-UHFFFAOYSA-N
rxn:2:125845:83148,Cc1cccc(C(C)CCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1C,JSZCHHAFIQNOQE-UHFFFAOYSA-N
rxn:2:125845:172163,Cc1csc(-c2cccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2C)c1,QUZZUOLSQZADLH-UHFFFAOYSA-N
rxn:2:91717:98748,Cc1cccc2c1SCCC2Nc1[nH]ncc1N=O,QJTCCDOQUAUWPB-UHFFFAOYSA-N
rxn:2:125845:122095,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2ccccc2o1,FAJKLUOGCCOYTN-UHFFFAOYSA-N
rxn:2:83428:130039,CCc1cccc2c1CCC2Nc1n[nH]c(=O)[nH]c1=O,PPCFPZBRPVFVIZ-UHFFFAOYSA-N
rxn:2:125845:166752,Cc1ccc2c(C(CC3CC3)Nc3n[nH]c(=O)c(=O)[nH]3)c[nH]c2c1,DTGIKYURAYDOKG-UHFFFAOYSA-N
rxn:2:139209:67081,Cc1ccc(-c2csc(C(C)Nc3n[nH]c(=O)[nH]3)c2)o1,MBGRGMNOBZXILL-UHFFFAOYSA-N
rxn:2:125845:77004,COc1nc(SC)ncc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,LUQQCLJGOZZQNC-UHFFFAOYSA-N
rxn:2:97543:98748,Cc1cccc2c1SCCC2NCCc1nnn[nH]1,ILRGJBAXEAOZDA-UHFFFAOYSA-N
rxn:2:110097:115754,CSCC(Nc1ncn[nH]1)c1ccc2c(c1)CCCS2,YDGVSNTZVSPGDY-UHFFFAOYSA-N
rxn:2:125845:161499,O=c1[nH]nc(NC2CCc3c(-c4ccco4)cccc32)[nH]c1=O,QAKJPPOBVWGPTF-UHFFFAOYSA-N
rxn:2:125845:163892,Cc1cccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ncnc12,OZHDOYJCIJLZBH-UHFFFAOYSA-N
rxn:2:125845:144510,CC(=O)n1cc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)cn1,WPTKXGNHROMERO-UHFFFAOYSA-N
rxn:2:82936:100029,CC(Nc1cc(-c2cc[nH]n2)ccn1)c1cc(C2CC2)cs1,GEQARDGBZRNGIV-UHFFFAOYSA-N
rxn:2:140681:112725,CCCC1(CNC2CCCc3ssc(=S)c32)N=N1,MFCHQQVDVRTWKI-UHFFFAOYSA-N
rxn:2:125845:109794,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc2nn(C)cc12,USSHPPLQZPYUQI-UHFFFAOYSA-N
rxn:2:139209:99564,CCCC(Nc1n[nH]c(=O)[nH]1)c1cc2cccc(C)c2o1,OXJXRUUQQKJPCL-UHFFFAOYSA-N
rxn:2:139209:111069,CC(=O)c1cc(C#CCCSC(C)Nc2n[nH]c(=O)[nH]2)cs1,WTQAAIXRVZUTNF-UHFFFAOYSA-N
rxn:2:139209:144023,CC(=O)c1ccc(C#CCSC(C)Nc2n[nH]c(=O)[nH]2)cc1C,WVFZZEGWFVWPCO-UHFFFAOYSA-N
rxn:2:125845:173190,Cc1cc(C)cc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)c1,VIKXWVQDORNUAO-UHFFFAOYSA-N
rxn:2:125845:128008,CCc1cc2c(cc1CC)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,JDJZGTDMRRLBBA-UHFFFAOYSA-N
rxn:2:125845:102043,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCCC2,WNKQVKRHQCMHPO-UHFFFAOYSA-N
rxn:2:125845:116676,CC(C)c1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,IIPSWHROYWPZTH-UHFFFAOYSA-N
rxn:2:125845:146828,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2cc(C)ccc2c1,MYHIQJWWAMZOMH-UHFFFAOYSA-N
rxn:2:125845:78907,O=c1[nH]nc(NC2CCc3cc4c(cc32)CC4)[nH]c1=O,FHSZREZPRTYOKX-UHFFFAOYSA-N
rxn:2:125845:90270,Cc1ccc(C)c2c1SCCC2Nc1n[nH]c(=O)c(=O)[nH]1,IXQAXQZJGNWKKT-UHFFFAOYSA-N
rxn:2:92749:111069,CC(=O)c1cc(C#CCCSC(C)Nc2nnn[nH]2)cs1,MBCHVGRBWIGXDP-UHFFFAOYSA-N
rxn:2:125845:169184,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2cccc(-c3cccnc3)c2)cs1,VPZUEBIGOJHORO-UHFFFAOYSA-N
rxn:2:125845:86726,CCCc1ccc2c(c1)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,VTEAEHFCIBAROX-UHFFFAOYSA-N
rxn:2:125845:82568,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C)c1,MHXUQTCSJJTJKO-UHFFFAOYSA-N
rxn:2:125845:66192,O=c1[nH]nc(NC2CCc3ccc4c(c32)CCC4)[nH]c1=O,GKZYKVOINJNLQC-UHFFFAOYSA-N
rxn:2:125845:170618,CC(C)c1cccc(-c2ccnc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)c1,JYUZLIBWKCVZEG-UHFFFAOYSA-N
rxn:2:131700:169604,Cc1ncsc1CCCCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,SHDBBXYUNWPCCM-UHFFFAOYSA-N
rxn:2:125845:66379,CCc1cc(OC)nc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,DHIBRZOWSDBNGT-UHFFFAOYSA-N
rxn:2:125845:94292,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2sccc2C)s1,GKWZYZLNGLFWGM-UHFFFAOYSA-N
rxn:2:125845:166234,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,RUHMFELNFGNJOG-UHFFFAOYSA-N
rxn:2:110360:169340,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2cc3ccccc3s2)s1,QBNUSCNTGUTQRA-UHFFFAOYSA-N
rxn:2:131789:159258,CSCCOc1cnc(NC(C)c2ncc(-c3ccc4ncsc4c3)s2)nc1,KGOQHAHXZPISBZ-UHFFFAOYSA-N
rxn:2:125845:90126,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccsc2)cn1,UQQPLVHVUPZZMN-UHFFFAOYSA-N
rxn:2:148561:66791,Cc1csc(-c2csc(C(C)Nc3c(N=O)c(=O)nc4sccn34)c2)c1,BSLDASQUXUMRCI-UHFFFAOYSA-N
rxn:2:125845:120988,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2ccoc2)c1,DVJIGJJPGIMBRA-UHFFFAOYSA-N
rxn:2:125845:116989,O=c1[nH]nc(NC2CCCc3nccc(C4CC4)c32)[nH]c1=O,IJAXUICRHZNWJS-UHFFFAOYSA-N
rxn:2:141847:116388,CC(=O)c1cc(C#CCSC(C)Nn2cnnn2)cs1,YHXOESXZRCCPNH-UHFFFAOYSA-N
rxn:2:125845:110962,Cc1ccc2c(c1)CC(C)C2Nc1n[nH]c(=O)c(=O)[nH]1,QIYIFIWQSXUZGU-UHFFFAOYSA-N
rxn:2:125845:161514,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccc3c(c2)CC3)cs1,GAQUIORJFTWNMD-UHFFFAOYSA-N
rxn:2:91717:115754,CSCC(Nc1[nH]ncc1N=O)c1ccc2c(c1)CCCS2,ZNSOCDZRLLGMSF-UHFFFAOYSA-N
rxn:2:121445:168403,CCS(=O)(=O)c1n[nH]c(NC(C)c2cc(-c3cn(C)nc3C)cs2)n1,MDSFKZNCMGKTMG-UHFFFAOYSA-N
rxn:2:81723:124273,CC(Nc1n[nH]c(=O)c2cnccc12)c1ccc(-c2cnsc2)s1,QQFXCSXVUUTFFJ-UHFFFAOYSA-N
rxn:2:108529:85686,CC(Nc1nc2cnncc2[nH]1)c1csc(-c2cccs2)c1,FCRTVXAEABDSEL-UHFFFAOYSA-N
rxn:2:110360:170892,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2cc3sccc3s2)s1,IHTJHGXMUDVDJK-UHFFFAOYSA-N
rxn:2:125845:92430,CCCCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C)c1C,NJDZXBZVFWVVGD-UHFFFAOYSA-N
rxn:2:138447:113963,CC(Nc1nc2nonc2[nH]1)c1cc(-c2cc[nH]c2)cs1,YKUNNCLBTFNDEI-UHFFFAOYSA-N
rxn:2:125845:113405,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2,DKZXXHFIEIWTSG-UHFFFAOYSA-N
rxn:2:139209:140099,CCC(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2cccs2)s1,YABMNQZZPNSYTC-UHFFFAOYSA-N
rxn:2:139209:155734,COc1ccc(-c2csc(C(C)Nc3n[nH]c(=O)[nH]3)c2)c(C)c1,VWKRNHBNJBLBIZ-UHFFFAOYSA-N
rxn:2:125845:159844,CSc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc12,QOFPPVCGSCKZNV-UHFFFAOYSA-N
rxn:2:97900:172495,CC(C)(C)C(Nc1n[nH]c2[nH]ncc12)c1cccc(-c2ccc3[nH]ncc3c2)c1,WPQVVYPKPLJAHP-UHFFFAOYSA-N
rxn:2:125845:170492,Cc1c(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)s2)ccc2cc[nH]c12,HCBWJFJBDPWSMH-UHFFFAOYSA-N
rxn:2:110360:94292,CCC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2sccc2C)s1,XQWUNBZIMCKATP-UHFFFAOYSA-N
rxn:2:85319:112725,CC(C)CC1(CNC2CCCc3ssc(=S)c32)N=N1,UDGKEHPIMSXWKI-UHFFFAOYSA-N
rxn:2:125845:156913,Cc1cc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)cc(C)n1,NWODXAOGHIMQRW-UHFFFAOYSA-N
rxn:2:98729:156548,CC(NCCCCc1nccs1)c1ccc(-c2cccc3nsnc23)s1,TZKFULPKWOEGRM-UHFFFAOYSA-N
rxn:2:125845:67083,O=c1[nH]nc(NC2CC(Cc3ccccc3)C2)[nH]c1=O,ZFZHZNZLTXNJRE-UHFFFAOYSA-N
rxn:2:125845:165123,O=c1[nH]nc(NC2CCc3cc4ccccc4cc32)[nH]c1=O,BRBBNAIMVWLEJF-UHFFFAOYSA-N
rxn:2:104149:156548,CC(NCCCc1nc2c([nH]1)CCCC2)c1ccc(-c2cccc3nsnc23)s1,WIWRVRQSYCBTQP-UHFFFAOYSA-N
rxn:2:115473:159258,CCc1ccc2c(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)ncnn12,LFDMHSWXWFPYRF-UHFFFAOYSA-N
rxn:2:125845:130267,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2ccsc2c1,GTJLWLKCWJZKJG-UHFFFAOYSA-N
rxn:2:125845:106463,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2cc[nH]n2)c1,KIZLGMCGBGXCFF-UHFFFAOYSA-N
rxn:2:94862:65814,Cc1ccc(-c2cccc(C(C)NCc3cc(=O)[nH][nH]3)c2)s1,GYZPPQXPBRNIFS-UHFFFAOYSA-N
rxn:2:110360:85686,CC(Nn1c(=O)[nH][nH]c1=O)c1csc(-c2cccs2)c1,NAQAGOSXGVMPTC-UHFFFAOYSA-N
rxn:2:125845:89838,Cc1nc2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2s1,ZJKWDCQLSUFEAP-UHFFFAOYSA-N
rxn:2:125845:113626,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cc[nH]c2)s1,BIBTVBHNLKSQLD-UHFFFAOYSA-N
rxn:2:159695:166336,CCc1nn(-c2ccnc(C(C)C)c2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,XZVDQYCWEYTERQ-UHFFFAOYSA-N
rxn:2:125845:66545,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2cnncc2c1,KVYWSDMVPQRROM-UHFFFAOYSA-N
rxn:2:97465:169604,CC(Nc1nc2ncccc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,BGPWEWBUYMHMBP-UHFFFAOYSA-N
rxn:2:83461:159258,CC(Nc1nc(-c2cc[nH]c2)cs1)c1ncc(-c2ccc3ncsc3c2)s1,PTXSSCBIFZXDHG-UHFFFAOYSA-N
rxn:2:125845:70971,CSc1ncc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)n1,JBNXYCYLNUTLKI-UHFFFAOYSA-N
rxn:2:110360:169537,COc1ccc2nc(-c3ccc(C(C)Nn4c(=O)[nH][nH]c4=O)s3)sc2c1,PQIAYQOZEZNDTB-UHFFFAOYSA-N
rxn:2:110360:82325,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc2ncccc2c1,KDFCDSUWJYLKQE-UHFFFAOYSA-N
rxn:2:97900:170424,CC(C1CC1)C(Nc1n[nH]c2[nH]ncc12)c1ccc(-c2ccc3[nH]ncc3c2)cc1,KULWSHNMWXWHDT-UHFFFAOYSA-N
rxn:2:125845:161296,O=c1[nH]nc(NC2CCCc3c2ccc2[nH]ccc32)[nH]c1=O,AYXHNGTUONXQFD-UHFFFAOYSA-N
rxn:2:82050:110041,CC(NCc1n[nH]c(=O)o1)c1csc(-c2ccsc2)c1,JJDCWFZSDCJHFB-UHFFFAOYSA-N
rxn:2:114506:172325,Cc1ccc(-c2cc(C(C)Nc3cc(=O)[nH][nH]3)cs2)c2ccccc12,AQIYNLDJCCHWRN-UHFFFAOYSA-N
rxn:2:121445:124273,CCS(=O)(=O)c1n[nH]c(NC(C)c2ccc(-c3cnsc3)s2)n1,QVCBPCFJPITQLM-UHFFFAOYSA-N
rxn:2:136044:124273,Cc1cc(NC(C)c2ccc(-c3cnsc3)s2)c(=O)[nH]n1,BITWZHLTNGKKFK-UHFFFAOYSA-N
rxn:2:113253:124273,Cc1ccc(NC(C)c2ccc(-c3cnsc3)s2)c(=O)[nH]1,KQXFNURUQRTIDG-UHFFFAOYSA-N
rxn:2:139209:94292,CCC(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2sccc2C)s1,JWCCXYRLUGWKGX-UHFFFAOYSA-N
rxn:2:96205:100029,CC(C)CS(=O)(=O)c1nnc(NC(C)c2cc(C3CC3)cs2)[nH]1,IVRBZCDPXJHJMF-UHFFFAOYSA-N
rxn:2:139209:109025,Cc1csc(-c2cc(C(C)Nc3n[nH]c(=O)[nH]3)cs2)c1,BCMQLVXVVCXXEM-UHFFFAOYSA-N
rxn:2:117485:116388,CC(=O)c1cc(C#CCSC(C)NC2(c3nn[nH]n3)CCCC2)cs1,OQFUZMZAQQSSNR-UHFFFAOYSA-N
rxn:2:125845:133986,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(n1)CCCC2,SWDCXKSUCFDUNT-UHFFFAOYSA-N
rxn:2:117571:133432,COc1csc(-c2csc(C(C)Nc3cc[nH]n3)c2)c1,DFNYMAYHSCWQBK-UHFFFAOYSA-N
rxn:2:126058:85686,CC(NCc1cc(=O)cn[nH]1)c1csc(-c2cccs2)c1,YNDSVCGWHHLUBC-UHFFFAOYSA-N
rxn:2:83428:141988,Cc1cc(-c2ccc(C(C)Nc3n[nH]c(=O)[nH]c3=O)s2)cs1,TZXRCBATIQDUCP-UHFFFAOYSA-N
rxn:2:71158:72770,CC(CCc1ccsc1)Nc1ccnc2c(=O)[nH]oc12,GAHBCRVXPQHYIK-UHFFFAOYSA-N
rxn:2:125845:78575,CCC(C)CCCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,IOQOPOUSLIGNOX-UHFFFAOYSA-N
rxn:2:117969:166234,Cc1csc(-c2cc(NC(C)c3cnc(-c4ccc5ncsc5c4)s3)[nH]n2)c1,UQGAZLPUQCZRTF-UHFFFAOYSA-N
rxn:2:125845:101223,CCc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)oc2ccccc12,QZZACWUWLFQHEV-UHFFFAOYSA-N
rxn:2:125845:161725,CCc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)oc2c(C)cccc12,OCZMIHKHIQQIAL-UHFFFAOYSA-N
rxn:2:81212:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2nnn[n-]2)cs1,DRJLJEGKVBUFGY-UHFFFAOYSA-N
rxn:2:125845:90049,COCC#Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,VYIMZSCHPUKWHW-UHFFFAOYSA-N
rxn:2:125845:101169,COc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2occc2c1,MRNVDAUZMYMQIO-UHFFFAOYSA-N
rxn:2:141847:124690,CC(=O)c1sccc1C#CCSC(C)Nn1cnnn1,GFSQCBSWTVTSSR-UHFFFAOYSA-N
rxn:2:125845:69608,CCCC(C)CCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,WEAJKCFSOUXUBZ-UHFFFAOYSA-N
rxn:2:125845:131305,Cc1ccc(CCCCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,FSYHGICUKQOYAR-UHFFFAOYSA-N
rxn:2:160338:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc(=O)c2cc(C3CC3)sc2[nH]1,OQNDWZVNAVIFNM-UHFFFAOYSA-N
rxn:2:125845:124690,CC(=O)c1sccc1C#CCSC(C)Nc1n[nH]c(=O)c(=O)[nH]1,WKQMUBRDBKMQJL-UHFFFAOYSA-N
rxn:2:70400:112725,CS(=N)(=O)C1CC(NC2CCCc3ssc(=S)c32)C1,KUCXAXGFNDOYSK-UHFFFAOYSA-N
rxn:2:125845:137914,CSCCC1CC(Nc2n[nH]c(=O)c(=O)[nH]2)C1,LRUXVZNDGQECPR-UHFFFAOYSA-N
rxn:2:162521:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2ccc(C)cc2c(=O)[nH]1,KJXYLBCGVSDGHM-UHFFFAOYSA-N
rxn:2:119524:115754,CSCC(Nc1ncco1)c1ccc2c(c1)CCCS2,YQUYFYVLGRVALK-UHFFFAOYSA-N
rxn:2:125845:73133,Cc1ccc2c(c1)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,OWXBNHRZKFDLCO-UHFFFAOYSA-N
rxn:2:110360:140099,CCC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2cccs2)s1,ZNZXQTOVSUKULU-UHFFFAOYSA-N
rxn:2:125845:87143,CC(CCc1cnsc1)Nc1n[nH]c(=O)c(=O)[nH]1,SLUMUHMTQKYLIG-UHFFFAOYSA-N
rxn:2:125845:104935,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C(C)(F)F)c1,RJNHFHXMJOFBEN-UHFFFAOYSA-N
rxn:2:131907:117115,Cc1ccc2c(c1C)CCC2Nc1ncc(=O)[nH]n1,NVRKJNOLESTPIV-UHFFFAOYSA-N
rxn:2:125845:112961,Cc1cccc2[nH]c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc12,UIZMVCJIPRSWLV-UHFFFAOYSA-N
rxn:2:124995:121421,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1c[nH][nH]c1=O,AQYRVKKQIRCOIR-UHFFFAOYSA-N
rxn:2:125845:119697,COc1ccc(C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,ROHMRKBVQFNILI-UHFFFAOYSA-N
rxn:2:107651:115754,CSCC(Nc1cnco1)c1ccc2c(c1)CCCS2,LKZCOIJBIIBLIM-UHFFFAOYSA-N
rxn:2:125845:131422,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(S(F)(F)(F)(F)F)cc1,XVPUIYGMBHCBOT-UHFFFAOYSA-N
rxn:2:125845:100837,Cc1c(-c2ccco2)cccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,BQYYEANJTKZVIP-UHFFFAOYSA-N
rxn:2:83460:111069,CCC(NC(C)SCCC#Cc1csc(C(C)=O)c1)c1nnn[nH]1,PVMIRVFWAKQXQU-UHFFFAOYSA-N
rxn:2:84045:109025,Cc1csc(-c2cc(C(C)Nc3nc(-n4cnnc4)n[nH]3)cs2)c1,JIQBICNZOCFTHU-UHFFFAOYSA-N
rxn:2:125845:170246,Cc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)cc1C,PPCHGLNAIQHXJG-UHFFFAOYSA-N
rxn:2:125845:133697,Cc1cccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cccc12,ZNJAXPVPIQSPIH-UHFFFAOYSA-N
rxn:2:125845:171795,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1-c1csc2ccccc12,QZMRIMXUHUZWPO-UHFFFAOYSA-N
rxn:2:139209:171597,Cc1cc(-c2csc(C(C)Nc3n[nH]c(=O)[nH]3)c2)c(C)s1,SJWLPDOZVFWLGB-UHFFFAOYSA-N
rxn:2:125845:140084,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C2CCC2)ccn1,XIBSPFGATHRLFY-UHFFFAOYSA-N
rxn:2:125845:134561,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1c[nH]c2cnccc12,VYAFCROHOJPSIP-UHFFFAOYSA-N
rxn:2:125845:119437,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2cccnc2s1,QKRZCOBTRPHJKC-UHFFFAOYSA-N
rxn:2:125845:142625,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1c[nH]c2ccccc2c1=O,IIOCGBFKGBONIJ-UHFFFAOYSA-N
rxn:2:165873:116388,CC(=O)c1cc(C#CCSC(C)Nc2nc3[nH]c4c(c3c(=O)[nH]2)CCCC4)cs1,YUHWVQZJQOOELY-UHFFFAOYSA-N
rxn:2:91717:78104,CSCC(Nc1[nH]ncc1N=O)c1ccc(C)cc1C,QTTFMMMXPCEDOW-UHFFFAOYSA-N
rxn:2:125845:126659,Cc1ccc2sc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2c1,FZHZJVPIDCZVLO-UHFFFAOYSA-N
rxn:2:125845:133898,Cc1cc2cccccc-2c1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,ZZANRQLJRFLDFK-UHFFFAOYSA-N
rxn:2:125845:74232,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C(C)(C)C,XZJKIBCUVHMYTN-UHFFFAOYSA-N
rxn:2:125845:158909,Cc1cc2cccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2cn1,WAHCDGMJTJKXPD-UHFFFAOYSA-N
rxn:2:90869:133432,COc1csc(-c2csc(C(C)Nc3nc(=O)cc[nH]3)c2)c1,SHONRCQUVYBXLV-UHFFFAOYSA-N
rxn:2:125845:149782,COc1csc(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2C)c1,KPROULOJKYZERM-UHFFFAOYSA-N
rxn:2:125845:161575,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2cccc3c2c1CC3,SRWCCBIXMHMKNU-UHFFFAOYSA-N
rxn:2:75155:134879,Cc1cnnc(NC2CC(C)(C)Cc3ssc(=S)c32)c1,SMLUCJZZRVIWMV-UHFFFAOYSA-N
rxn:2:138879:138486,Cc1nc2c(NC(C)c3sccc3-c3cscn3)n[nH]c(=O)n2n1,SGRPUULIMPPXQB-UHFFFAOYSA-N
rxn:2:92382:134879,CC1(C)Cc2ssc(=S)c2C(Nc2cn[nH]c2)C1,DUPYIMNVVAZERR-UHFFFAOYSA-N
rxn:2:138879:171126,Cc1nc2c(NC(C)c3sc4ccc(C(C)C)cc4c3C)n[nH]c(=O)n2n1,FFBOESYKWTVSBD-UHFFFAOYSA-N
rxn:2:147486:150743,Cc1csc(-c2ccnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c2)c1,KVTSAFBLBVUPOH-UHFFFAOYSA-N
rxn:2:83460:134879,CCC(NC1CC(C)(C)Cc2ssc(=S)c21)c1nnn[nH]1,KRAZHXVMSIVRPZ-UHFFFAOYSA-N
rxn:2:147486:109025,Cc1csc(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cs2)c1,CCDGTCYZYOJJEU-UHFFFAOYSA-N
rxn:2:138879:85686,Cc1nc2c(NC(C)c3csc(-c4cccs4)c3)n[nH]c(=O)n2n1,WZFOVXQXEKXHJP-UHFFFAOYSA-N
rxn:2:141847:173132,CC(Nn1cnnn1)c1sccc1-c1ccc(C2CC2)cc1,ZDACKGLLBJFQAM-UHFFFAOYSA-N
rxn:2:138879:109025,Cc1csc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)cs2)c1,HJEUJIQRQABXEA-UHFFFAOYSA-N
rxn:2:138879:170865,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(C5CC5)nc4)c3)n[nH]c(=O)n2n1,MCEISEWWYGDOBM-UHFFFAOYSA-N
rxn:2:79224:112725,S=c1ssc2c1C(NC(c1nnn[nH]1)C1C3CC4CC(C3)CC1C4)CCC2,GQYWVIGXKCKROZ-UHFFFAOYSA-N
rxn:2:153842:101019,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC3(CCCCCC3)C2)cc1,CLPBJANJHVDFIX-UHFFFAOYSA-N
rxn:2:125845:127272,Cc1cccc2c1OCCCC2Nc1n[nH]c(=O)c(=O)[nH]1,VRCOQQPOHFXORX-UHFFFAOYSA-N
rxn:2:138879:68807,Cc1nc2c(NC(C)c3ccc(-c4sccc4C)s3)n[nH]c(=O)n2n1,PUFSBNGOSZFPEW-UHFFFAOYSA-N
rxn:2:92434:134879,CC(C)CC(NC1CC(C)(C)Cc2ssc(=S)c21)c1nnn[nH]1,FGLIQMRPFPCQDD-UHFFFAOYSA-N
rxn:2:147486:171597,Cc1cc(-c2csc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c2)c(C)s1,DIBDIKHHBRQIBY-UHFFFAOYSA-N
rxn:2:138879:141213,Cc1nc2c(NC(C)c3cnc(-c4sccc4C)s3)n[nH]c(=O)n2n1,KBEOFHCWGZMAOT-UHFFFAOYSA-N
rxn:2:81212:172752,Cc1cc(-c2cccs2)cc(C)c1C(C)Nc1nnn[n-]1,PPHGROSMXGMOTD-UHFFFAOYSA-N
rxn:2:114213:114774,Cc1[nH]ncc1-c1ccc(C(C)Nc2c[nH][nH]c2=O)s1,RIWQOMQDLPEHBW-UHFFFAOYSA-N
rxn:2:74902:90726,CSc1n[nH]c(NC(C)c2cc(-c3cc[nH]c3)ccn2)n1,JYUMUWUVBKTTFE-UHFFFAOYSA-N
rxn:2:125845:66368,Cn1c2c(ccc1=O)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,GIJIHRZYRFMINW-UHFFFAOYSA-N
rxn:2:78534:134261,CSc1ccc(-c2csc(C(C)Nc3ccc(=O)[nH]n3)c2)cc1,HFTGGJUIVGRQLJ-UHFFFAOYSA-N
rxn:2:82050:85686,CC(NCc1n[nH]c(=O)o1)c1csc(-c2cccs2)c1,FHLXKAIMAUNSRL-UHFFFAOYSA-N
rxn:2:80613:85686,CC(NCc1c[nH]ncc1=O)c1csc(-c2cccs2)c1,IUWXHLKLPQLDFQ-UHFFFAOYSA-N
rxn:2:125845:73672,CCSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccs1,IHMQGKQWBVJRDZ-UHFFFAOYSA-N
rxn:2:83658:156124,Cc1nc(-c2cc(NC(C)c3cnc(-c4cccc5[nH]ncc45)s3)[nH]n2)cn1C,BXVDRWVVSDBCJM-UHFFFAOYSA-N
rxn:2:131733:92488,CC(NCc1nc(=N)[nH][nH]1)c1cc(-c2ccsc2)cs1,ROZYMKRRPRUSAB-UHFFFAOYSA-N
rxn:2:125845:81705,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C2(F)CC2)cc1,RGSSFCGCRPRLER-UHFFFAOYSA-N
rxn:2:97011:133432,COc1csc(-c2csc(C(C)Nc3nnc(-c4c[nH]nn4)[nH]3)c2)c1,LRZDMJTXAYCRAJ-UHFFFAOYSA-N
rxn:2:125845:134696,CC(C)CCSc1ccccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,PUQYBIKTOQDSDR-UHFFFAOYSA-N
rxn:2:81723:92488,CC(Nc1n[nH]c(=O)c2cnccc12)c1cc(-c2ccsc2)cs1,DDLCCQRWVXGPOX-UHFFFAOYSA-N
rxn:2:125845:74326,COc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccc1C,AMILPIWDTZMLTN-UHFFFAOYSA-N
rxn:2:125845:123215,CCCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)cc1OC,ULAGDNQFPXDEIP-UHFFFAOYSA-N
rxn:2:73951:133432,COc1csc(-c2csc(C(C)Nc3cn[nH]c(=O)c3)c2)c1,MHYQJSSVOGVNIG-UHFFFAOYSA-N
rxn:2:110360:133432,COc1csc(-c2csc(C(C)Nn3c(=O)[nH][nH]c3=O)c2)c1,YHTKSQUROXXLKG-UHFFFAOYSA-N
rxn:2:66657:116388,CC(=O)c1cc(C#CCSC(C)NC(c2nnn[nH]2)c2ccco2)cs1,HKGRJXSSZMXJRT-UHFFFAOYSA-N
rxn:2:125845:107567,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2ccccc2o1,IDHBPTXYZMWRBS-UHFFFAOYSA-N
rxn:2:130788:116388,CC(=O)c1cc(C#CCSC(C)NCC#Cc2ncc(C)s2)cs1,MYAFDMUUHVVXEU-UHFFFAOYSA-N
rxn:2:138879:169179,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc2[nH]cc(C)c12,YRCSAVLMMAYQNU-UHFFFAOYSA-N
rxn:2:138562:172135,CCC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1ccc(-c2ccnn2CC(C)C)cc1C,MZVPJAJIHODRBL-UHFFFAOYSA-N
rxn:2:138879:158950,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2nc(C)ccn12,QONKUHIBRXUEJO-UHFFFAOYSA-N
rxn:2:138879:163872,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(N5CCCC5)nc4)c3)n[nH]c(=O)n2n1,SLLCRAMJODEKTL-UHFFFAOYSA-N
rxn:2:121431:112725,CC(CNC1CCCc2ssc(=S)c21)c1ncc[nH]1,WOISKRNVLZYTGS-UHFFFAOYSA-N
rxn:2:138879:113852,Cc1nc2c(NC(C)c3c(C)c(C)cc(C)c3C)n[nH]c(=O)n2n1,HAPDWYMQCUWQHZ-UHFFFAOYSA-N
rxn:2:73951:141988,Cc1cc(-c2ccc(C(C)Nc3cn[nH]c(=O)c3)s2)cs1,JNPNWDAPGQOQFK-UHFFFAOYSA-N
rxn:2:73951:172163,Cc1csc(-c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2C)c1,JLCMBBCZXCNASF-UHFFFAOYSA-N
rxn:2:74823:112725,FC(F)(CNC1CCCc2ssc(=S)c21)c1nncs1,VSLBLGIQIJLVQZ-UHFFFAOYSA-N
rxn:2:138879:171316,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(Cn5cccn5)cc4)c3)n[nH]c(=O)n2n1,QJRLWOLLECTSQF-UHFFFAOYSA-N
rxn:2:139097:171527,CCCn1ccc(NC2CCCc3ccc(-c4cc(C)c5nc[nH]c5c4)cc32)nc1=O,LQHWLPWEQKZRAR-UHFFFAOYSA-N
rxn:2:138879:169542,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(OC5CCCC5)cc4)c3)n[nH]c(=O)n2n1,MTSZZDWHZMKFHA-UHFFFAOYSA-N
rxn:2:147486:127220,Cc1ccc(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cs2)s1,GNMZKSMPOSIBSF-UHFFFAOYSA-N
rxn:2:138879:172180,Cc1nc2c(NC(C)c3ccc4c(C)c5ccccc5c(C)c4c3)n[nH]c(=O)n2n1,STSPDFOONAWVBG-UHFFFAOYSA-N
rxn:2:128500:112725,COCC(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,WCKJQCICAZGJFF-UHFFFAOYSA-N
rxn:2:81212:170499,Cc1cc(-c2ccsc2)cc(C)c1C(C)Nc1nnn[n-]1,ZUJLARZXXCAWHF-UHFFFAOYSA-N
rxn:2:138879:95544,Cc1nc2c(NC(c3cccc(C4CC4)c3)C(C)C)n[nH]c(=O)n2n1,ABPPTWFMNGMSMU-UHFFFAOYSA-N
rxn:2:138879:115667,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1OC,FKDGMYWAYIQHSY-UHFFFAOYSA-N
rxn:2:81212:170070,Cc1cscc1-c1ccc2scc(C(C)Nc3nnn[n-]3)c2c1,LDHOPVGIMPQRSE-UHFFFAOYSA-N
rxn:2:138879:166720,Cc1nc2c(NC(C)c3ccc(C)c(-c4cnn(C(C)C)c4)c3)n[nH]c(=O)n2n1,NZSVIROOIWZUOS-UHFFFAOYSA-N
rxn:2:125845:139009,Cc1nc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cccc2s1,FKZSELNCCNPEPZ-UHFFFAOYSA-N
rxn:2:125845:154976,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCCC#Cc1cccc2c1CCC2=O,SUXQBCHVKNELJR-UHFFFAOYSA-N
rxn:2:125845:129263,CCC(CSc1ccccc1C)Nc1n[nH]c(=O)c(=O)[nH]1,DRXADYQMBJZGQO-UHFFFAOYSA-N
rxn:2:125845:131753,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)c(C)cc1C,NOQTYSNGZHPPIW-UHFFFAOYSA-N
rxn:2:125845:126733,CCSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)c(C)cc1C,UKDLFMYBVPYLBL-UHFFFAOYSA-N
rxn:2:125845:115754,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCS2,YIBMVVSQNUBLQN-UHFFFAOYSA-N
rxn:2:125845:91563,Cc1cc(-c2ccco2)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,HGHHWIVLWSSVPL-UHFFFAOYSA-N
rxn:2:74902:68807,CSc1n[nH]c(NC(C)c2ccc(-c3sccc3C)s2)n1,YCTOPTAXLXDSQG-UHFFFAOYSA-N
rxn:2:108529:113963,CC(Nc1nc2cnncc2[nH]1)c1cc(-c2cc[nH]c2)cs1,NDYDSPMDQSKFIM-UHFFFAOYSA-N
rxn:2:125845:103045,O=c1[nH]nc(NC2CCc3ccccc32)[nH]c1=O,BCWNBLMJVWIFMP-UHFFFAOYSA-N
rxn:2:125845:123015,Cc1cc2c(cc1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCS2,DWNPNVWMRZEBBI-UHFFFAOYSA-N
rxn:2:70165:112725,S=c1ssc2c1C(NCC1CC1c1cnc[nH]1)CCC2,HBBILGFUJDJYDL-UHFFFAOYSA-N
rxn:2:125845:111348,CSc1cnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,JGIUXDZFRMFMKZ-UHFFFAOYSA-N
rxn:2:125845:166934,COc1cccc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc12,QRXMNCAFZPKGMI-UHFFFAOYSA-N
rxn:2:114506:144517,Cc1c(-c2ccnc(C(C)Nc3cc(=O)[nH][nH]3)c2)ccc2c1cnn2C,WIOQAYQWHJOFMI-UHFFFAOYSA-N
rxn:2:138447:133432,COc1csc(-c2csc(C(C)Nc3nc4nonc4[nH]3)c2)c1,NNPAMAYVEGMMIO-UHFFFAOYSA-N
rxn:2:125845:118674,CCSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)OCO2,AUPIYQZWFLLWFS-UHFFFAOYSA-N
rxn:2:123599:156124,CCn1cnc(-c2cc(NC(C)c3cnc(-c4cccc5[nH]ncc45)s3)[nH]n2)c1,AHGCCHKCGHAIGJ-UHFFFAOYSA-N
rxn:2:125845:120681,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc2cccnc12,LEQVOXDAIXNSNT-UHFFFAOYSA-N
rxn:2:125845:119677,Cc1ccc2c(c1)SCCC2Nc1n[nH]c(=O)c(=O)[nH]1,BOPBIQYJNQBXNF-UHFFFAOYSA-N
rxn:2:147667:124273,CC(Nc1nc2[nH]c(CN(C)C)cc2c(=O)[nH]1)c1ccc(-c2cnsc2)s1,AAZQJXCBVGLCCS-UHFFFAOYSA-N
rxn:2:88719:160081,Cc1c(C(C)C)n[nH]c1NC(C)c1cn(C)c2nccc(C3CC3)c12,VIRWHRSRPORUPE-UHFFFAOYSA-N
rxn:2:111568:92027,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1csc(-c2ccco2)c1,PILHHADZRDXZFC-UHFFFAOYSA-N
rxn:2:125845:71484,COc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccc2occc12,NUMCDYGOVOOEFD-UHFFFAOYSA-N
rxn:2:125845:141436,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cnn(C)c2)s1,BQOPSLIGKKNRKW-UHFFFAOYSA-N
rxn:2:125845:110901,Cc1cccc2[nH]cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c12,POPMJHPYFZSXFN-UHFFFAOYSA-N
rxn:2:125845:111053,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2ccccc2c1,LWNILADEGVQAQB-UHFFFAOYSA-N
rxn:2:125845:111833,O=c1[nH]nc(NC2CCCC2Sc2cccs2)[nH]c1=O,SNVDOYJSSLBLJV-UHFFFAOYSA-N
rxn:2:67741:112725,S=c1ssc2c1C(NCc1ncncn1)CCC2,OGFSPTCTLIOGSV-UHFFFAOYSA-N
rxn:2:125845:69998,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccoc2)cc1,RPEZOOJAZIGOSM-UHFFFAOYSA-N
rxn:2:124587:112725,S=c1ssc2c1C(NCC1(c3nnn[nH]3)CC1)CCC2,XQZPVRULWLZKIM-UHFFFAOYSA-N
rxn:2:125845:138728,CSc1cnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,DMSMBNPHUTVESZ-UHFFFAOYSA-N
rxn:2:125845:138357,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2nnccc2c1,PRXHHDCUXUIBDZ-UHFFFAOYSA-N
rxn:2:74902:113963,CSc1n[nH]c(NC(C)c2cc(-c3cc[nH]c3)cs2)n1,XQHQSYDHZYDHNZ-UHFFFAOYSA-N
rxn:2:125845:102321,CCc1ccc2oc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2c1,AVACYKHXNJRFTI-UHFFFAOYSA-N
rxn:2:125845:123446,CC(C)c1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccn1,YMNDMDIHCRVMOL-UHFFFAOYSA-N
rxn:2:125845:153350,Cc1cccc2nc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc12,GBCJHGPPBQXQTD-UHFFFAOYSA-N
rxn:2:125845:146868,COc1ccc2nc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc2c1,VTSAUDFDGYKXMW-UHFFFAOYSA-N
rxn:2:125845:113561,CSc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)cc1C,MQFJOTKYKMLQAP-UHFFFAOYSA-N
rxn:2:124995:102564,O=c1[nH]nc(-c2cccs2)cc1NC(c1cn[nH]c1)C1CC1,CUCWBLZWMLPJLZ-UHFFFAOYSA-N
rxn:2:124995:104794,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1cn[nH]c1,XMZKLZVBRHDARL-UHFFFAOYSA-N
rxn:2:125845:100888,Cc1cncc2[nH]cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c12,YNZMZEFBLYFSFQ-UHFFFAOYSA-N
rxn:2:114493:112725,FC1(F)C(CNC2CCCc3ssc(=S)c32)C1c1c[nH]cn1,CWSRBQHCWFWMET-UHFFFAOYSA-N
rxn:2:125845:123403,Cc1ccc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)sc2c1,PJBKIRJKIHUUFP-UHFFFAOYSA-N
rxn:2:125845:137982,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1c[nH]c2ccccc12,KERIOZQLSLSHNW-UHFFFAOYSA-N
rxn:2:73951:124273,CC(Nc1cn[nH]c(=O)c1)c1ccc(-c2cnsc2)s1,CKURDWGERVUCOL-UHFFFAOYSA-N
rxn:2:138879:94410,Cc1nc2c(NC(C)c3cnc(-c4ccsc4)s3)n[nH]c(=O)n2n1,MFLHIDRGKAQONH-UHFFFAOYSA-N
rxn:2:138879:170870,CCC(C)c1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cc1,YTADOSOPSVCDPT-UHFFFAOYSA-N
rxn:2:138879:171597,Cc1nc2c(NC(C)c3cc(-c4cc(C)sc4C)cs3)n[nH]c(=O)n2n1,NFRXPDNZHYAKOJ-UHFFFAOYSA-N
rxn:2:138879:83373,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(SC)c1,CUNWFQHIKFJPQN-UHFFFAOYSA-N
rxn:2:138879:170499,Cc1nc2c(NC(C)c3c(C)cc(-c4ccsc4)cc3C)n[nH]c(=O)n2n1,PQOHMQDZMMSTGM-UHFFFAOYSA-N
rxn:2:138879:158199,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c2scc(C)c12,ADVDNFKHWJSLSR-UHFFFAOYSA-N
rxn:2:138879:134261,CSc1ccc(-c2csc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2)cc1,RRPQBCXIJSSLEP-UHFFFAOYSA-N
rxn:2:138879:122855,Cc1nc2c(NC(C)c3ccc(-c4cccs4)s3)n[nH]c(=O)n2n1,NRFHTIXVYASQIB-UHFFFAOYSA-N
rxn:2:138879:168542,CCCn1cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)cn1,LXNCIUUWHAIIMI-UHFFFAOYSA-N
rxn:2:138879:118190,Cc1nc2c(NC(C)c3cccc(OCC(C)C)c3)n[nH]c(=O)n2n1,GJLMFZHRXQQHOM-UHFFFAOYSA-N
rxn:2:138879:112725,Cc1nc2c(NC3CCCc4ssc(=S)c43)n[nH]c(=O)n2n1,NXMPKOMPYBQIPB-UHFFFAOYSA-N
rxn:2:138879:170620,COc1ccc2cc(-c3ccc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c(OC)c3)[nH]c2c1,SOOUYAUAUJFNJX-UHFFFAOYSA-N
rxn:2:77173:134879,C[C@@H](Cc1nnn[nH]1)NC1CC(C)(C)Cc2ssc(=S)c21,VAZYWNCZMZDDIY-JAMMHHFISA-N
rxn:2:77784:112725,CC[C@@H](NC1CCCc2ssc(=S)c21)c1nc[nH]n1,LNDIKHHJONBCHZ-GVHYBUMESA-N
rxn:2:153842:113943,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC2C2CCCCC2)cc1,JGCSUBOBALAZAU-UHFFFAOYSA-N
rxn:2:138879:150745,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2cc(C)nn2c1,VSSYDCYUWDDBLK-UHFFFAOYSA-N
rxn:2:153842:127803,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)cc1C,NGZDMYIEQZQWFP-UHFFFAOYSA-N
rxn:2:153842:77385,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3ccnn3C)C2)cc1,GLHCNJVWVHDYSL-UHFFFAOYSA-N
rxn:2:138879:169611,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc5[nH]ncc5c4)cc3C)n[nH]c(=O)n2n1,PGJGQSOBUZELMH-UHFFFAOYSA-N
rxn:3:54545:5439:78248,CCOC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5csnc5C)nn4)C3(F)F)cc2C)CCCC1(C)C,OCXJUDPYHZYQCT-UHFFFAOYSA-N
rxn:3:61918:1305:127434,COC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)COC1,JCRNRWQGMMTHRL-ZDUSSCGKSA-N
rxn:3:58257:1305:67547,Cc1cc(-c2cn(CCCc3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)sn1,YQMVKVZDZIUEGE-UHFFFAOYSA-N
rxn:3:61930:1305:134109,CSCC[C@H](C(=O)NC12CSCC1C2)n1cc(-c2cc(C)ns2)nn1,IBJLIVPLPWHUKY-RYCVTPFZSA-N
rxn:3:61918:39372:69632,CO[C@@H](C)CNC(=O)[C@H](CCSC)n1cc(-c2cc(C)c(C)s2)nn1,QBEMYLMTOKJVSN-WFASDCNBSA-N
rxn:3:61930:1305:81180,CSCC[C@H](C(=O)NC1COC1(C)C)n1cc(-c2cc(C)ns2)nn1,WXZRQCMWDOAEFC-PUODRLBUSA-N
rxn:3:61918:1305:120387,CSCC[C@@H](C(=O)N[C@@H](C)Cc1ccoc1)n1cc(-c2cc(C)ns2)nn1,AGWAXNBJWWKROM-LRDDRELGSA-N
rxn:3:61918:1305:71470,CSCC[C@@H](C(=O)Nc1ccsc1)n1cc(-c2cc(C)ns2)nn1,YQCFHJRJAJHJNK-ZDUSSCGKSA-N
rxn:3:59969:6137:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(CC)c5C5CC5)nn4)[C@@H]2C3)ccc1C,YNDRTBWSNDZUKY-HOKHCIIBSA-N
rxn:3:52876:1305:74875,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CCCCCC4(F)F)c(C)c3)nn2)sn1,NFQYKPAXASNTJG-UHFFFAOYSA-N
rxn:3:43458:1305:74875,CCOCC(C(=O)NC1CCCCCC1(F)F)n1cc(-c2cc(C)ns2)nn1,BCCCFLHMRYBAGY-UHFFFAOYSA-N
rxn:3:61918:1305:111579,CSCC[C@@H](C(=O)NC1(c2ccoc2)COC1)n1cc(-c2cc(C)ns2)nn1,PIENEDYEEBFIKE-HNNXBMFYSA-N
rxn:3:52876:1305:127809,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@]45C[C@H]4CCC5(F)F)c(C)c3)nn2)sn1,GLULEPZSTGIIGK-ANXOTSHVSA-N
rxn:3:61930:1305:82491,CSCC[C@H](C(=O)NC1(C)CC2(CCC2)C1)n1cc(-c2cc(C)ns2)nn1,RZKFDBPPDAIJSV-OAHLLOKOSA-N
rxn:3:56329:1305:67547,Cc1cc(-c2cn(CC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)sn1,DXUGHCYOOLVYTL-UHFFFAOYSA-N
rxn:3:61918:1305:74908,CCC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)COC1,YVOZBULBQBDUFR-ZDUSSCGKSA-N
rxn:3:61918:1305:122257,CSCC[C@@H](C(=O)NC(C)C1CCO1)n1cc(-c2cc(C)ns2)nn1,SRLYSRCHFZFBMP-QRMWWUJWSA-N
rxn:3:61930:1305:81904,CSCC[C@H](C(=O)NC1CSC(C)C1)n1cc(-c2cc(C)ns2)nn1,IPFFEXGRDUAFOD-ORHYLEIMSA-N
rxn:3:61930:1305:81597,CSCC[C@H](C(=O)NC(F)(F)c1ccccc1)n1cc(-c2cc(C)ns2)nn1,RUZMKUMJJYDKHQ-OAHLLOKOSA-N
rxn:3:61930:1305:101069,CSCC[C@H](C(=O)N[C@H](C)Cc1cccs1)n1cc(-c2cc(C)ns2)nn1,OMIIDCBEVPGREE-MLGOLLRUSA-N
rxn:3:61918:1305:76522,CSCC[C@@H](C(=O)NC1CCC(C)CC1F)n1cc(-c2cc(C)ns2)nn1,VYLFPRPNXWVTND-LUSXFMQSSA-N
rxn:3:61918:39372:68832,COCC(C)ONC(=O)[C@H](CCSC)n1cc(-c2cc(C)c(C)s2)nn1,ZEGXMCYEZZAKKO-CVRLYYSRSA-N
rxn:3:61930:1305:75214,CSCC[C@H](C(=O)N[C@H](C)c1ccc(C)o1)n1cc(-c2cc(C)ns2)nn1,HUQBANVYOOXPJG-UKRRQHHQSA-N
rxn:3:61918:1305:87112,CSCC[C@@H](C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc(C)ns2)nn1,MGIUSUQUIMFQRC-ZUEPYMLJSA-N
rxn:3:48016:1305:102708,CS[C@H]1C[C@H](NC(=O)C(c2csc3ccccc23)n2cc(-c3cc(C)ns3)nn2)C1,GKNAZFDDUPGBMP-OEVKCDGTSA-N
rxn:3:61930:1305:80187,CSCC[C@H](C(=O)N[C@@H](C)Cc1cccs1)n1cc(-c2cc(C)ns2)nn1,OMIIDCBEVPGREE-BLLLJJGKSA-N
rxn:3:61930:1305:76999,COC12CC(NC(=O)[C@@H](CCSC)n3cc(-c4cc(C)ns4)nn3)(C1)C2,JOTQUYSPQKWLPQ-NVPAJSRCSA-N
rxn:3:61918:39372:75214,CSCC[C@@H](C(=O)N[C@H](C)c1ccc(C)o1)n1cc(-c2cc(C)c(C)s2)nn1,RCNZOOGJHNVKAB-PBHICJAKSA-N
rxn:3:59937:7667:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6cc(F)ccc56)nn4)C2C3)cc1CC,FVALZTPFOXLZST-UHFFFAOYSA-N
rxn:3:54545:38811:140179,Cc1cc(C2C(CCn3cc(-c4c(C)nc5cccnn45)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,LMFVWIZHKXHVDR-UHFFFAOYSA-N
rxn:3:54545:1305:85539,CCC1(C(C)NC(=O)c2ncc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)cc2C)CC1,WUNCWXLQUPRJSJ-UHFFFAOYSA-N
rxn:3:54545:39005:92992,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)NCC1(C(C)C)CC1,ULGNYZXHTLQYGA-UHFFFAOYSA-N
rxn:3:61930:2089:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cc(C)cs2)nn1)OC,ITKFIHFIZHCLMM-GFCCVEGCSA-N
rxn:3:54545:1305:92992,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)C)CC5)c(C)c4)C3(F)F)nn2)sn1,XGHMTQFXFAYPDU-UHFFFAOYSA-N
rxn:3:60582:1305:75161,C=CC[C@H](C(=O)NC1(C)CCSCC1)n1cc(-c2cc(C)ns2)nn1,AUHMUIYPEZFSJU-CQSZACIVSA-N
rxn:3:54545:1305:108176,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)C(C)(C)CCC5(C)C)c(C)c4)C3(F)F)nn2)sn1,BRTFBCHGRYBOHT-UHFFFAOYSA-N
rxn:3:54545:1305:120781,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CCC(C5)C(C)C6(C)C)c(C)c4)C3(F)F)nn2)sn1,VWJOPXVBQLOXOZ-UHFFFAOYSA-N
rxn:3:54545:39010:133273,CCC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5cncc(C)n5)nn4)C3(F)F)cc2C)CC1,DVJMDDXMPKAWPJ-UHFFFAOYSA-N
rxn:3:54545:1305:129155,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC6CCC5CC6)c(C)c4)C3(F)F)nn2)sn1,TWZVFFAGXCBXOI-UHFFFAOYSA-N
rxn:3:54545:32201:69450,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,TXRZWZJDPUVMMU-UHFFFAOYSA-N
rxn:3:54545:39010:69450,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5(C)CC5)c(C)c4)C3(F)F)nn2)n1,FVEPNKCBBZZZPF-UHFFFAOYSA-N
rxn:3:54545:1305:74875,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCCCC5(F)F)c(C)c4)C3(F)F)nn2)sn1,CTFVVFORGRGQHV-UHFFFAOYSA-N
rxn:3:54545:39010:82149,CCC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5cncc(C)n5)nn4)C3(F)F)cc2C)CCC1,AQHHXNYOTSHPPQ-UHFFFAOYSA-N
rxn:3:59937:38356:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cccc6cnccc56)nn4)C2C3)cc1C(C)C,XAQZSIYHYMDYGY-UHFFFAOYSA-N
rxn:3:43458:1305:66449,CCOCC(C(=O)NC1CCSCC1)n1cc(-c2cc(C)ns2)nn1,PEWDPDFEHRPFNR-UHFFFAOYSA-N
rxn:3:59937:5565:137772,Cc1ccc2nccc(-c3cn(C4CCC5(C(=O)Nc6ccc(C7CC7)c(C)c6)CC45)nn3)c2c1,COWBLSTXOAGXFX-UHFFFAOYSA-N
rxn:3:54545:7654:69450,Cc1cc(C2C(CCn3cc(-c4ncnc5ccsc45)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,GGWHQWIUAIMADE-UHFFFAOYSA-N
rxn:3:61930:6387:111936,CC#CC1(NC(=O)[C@@H](CCSC)n2cc(-c3nc(C)ns3)nn2)COC1,GICMQPZYAHOFLV-CYBMUJFWSA-N
rxn:3:54545:1305:112950,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CCCCC5CCC6C)c(C)c4)C3(F)F)nn2)sn1,ZIULUZIEGABSLJ-UHFFFAOYSA-N
rxn:3:61918:6387:111936,CC#CC1(NC(=O)[C@H](CCSC)n2cc(-c3nc(C)ns3)nn2)COC1,GICMQPZYAHOFLV-ZDUSSCGKSA-N
rxn:3:54615:38195:86939,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,ZNYSLFRPYZPNAC-UHFFFAOYSA-N
rxn:3:54615:39010:140179,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,OQUCGKNBSFPLNL-UHFFFAOYSA-N
rxn:3:54545:39010:140179,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,YWMYDPOXKMWITI-UHFFFAOYSA-N
rxn:3:54545:31525:140179,CCc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,OILCFFKYPHTFQC-UHFFFAOYSA-N
rxn:3:54615:32379:140179,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1F,IYOUPXJNSZDYPZ-UHFFFAOYSA-N
rxn:3:54545:31491:121407,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,ZURXPNWSNBQJKL-UHFFFAOYSA-N
rxn:3:54615:179:140179,Cc1cnc(F)c(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,OKHGTGAJMDDORV-UHFFFAOYSA-N
rxn:3:54615:38195:113363,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC5C(C)(C)C5(C)C)c(C)c4)C3(F)F)nn2)c1,MZRNWTAWTGYJHQ-UHFFFAOYSA-N
rxn:3:52959:38195:140179,Cc1cncc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c3)nn2)c1,KVUIVYLDHULLNI-UHFFFAOYSA-N
rxn:3:54545:31491:91725,CCOC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cc1C)C(C)(C)C,SLJCGBMRMWAUEC-UHFFFAOYSA-N
rxn:3:54615:38195:69875,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)c1,GJXWTJWGVQLVPS-UHFFFAOYSA-N
rxn:3:54615:411:140179,Cc1ccncc1-c1cn(CCC2C(c3cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,IIQQTUXTUNFDPS-UHFFFAOYSA-N
rxn:3:54545:31491:111362,CCC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cc1C)C(C)(C)C,XTZHUNASNAWXLQ-UHFFFAOYSA-N
rxn:3:54545:411:140179,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,HXPYZAUTEBVJCZ-UHFFFAOYSA-N
rxn:3:54545:31491:67547,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,KUTQCRCMZLBXFU-UHFFFAOYSA-N
rxn:3:54545:7141:140179,Cc1cc(C2C(CCn3cc(-c4cncc5c4cnn5C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,LTAZXZBNFLSTGE-UHFFFAOYSA-N
rxn:3:53954:2503:98869,COc1cccc([C@@H](NC(=O)c2cc(C)c(C3C(CCn4cc(SC)nn4)C3(F)F)s2)C(C)C)c1C,YOBGNOMQSDSTGY-CKRJSAQMSA-N
rxn:3:54545:179:140179,Cc1cnc(F)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,RXNFOTBAAFSRHA-UHFFFAOYSA-N
rxn:3:54545:38842:140179,Cc1cc(C2C(CCn3cc(-c4cccnc4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,LPAIXKRMTAGUEO-UHFFFAOYSA-N
rxn:3:60580:6427:72309,C=CC[C@@H](C(=O)NC1CC2CCCC21)n1cc(-c2ccc(-c3ccsc3)s2)nn1,OBYMZYJHDKLDPA-XSVWMXEQSA-N
rxn:3:59937:7667:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6cc(F)ccc56)nn4)C2C3)cc1C(C)C,MZTRTHSLINFLMT-UHFFFAOYSA-N
rxn:3:61918:1305:84968,CSCC[C@@H](C(=O)NC1(c2ccc(C)cc2)COC1)n1cc(-c2cc(C)ns2)nn1,RPUGQIDTEVGWHZ-SFHVURJKSA-N
rxn:3:61918:1305:125121,CO[C@]1(C)C[C@@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,RGJXDICPWSGSNM-DUVNUKRYSA-N
rxn:3:54545:39010:89713,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(F)F)c(C)c4)C3(F)F)nn2)n1,PVDNFJFWNJVYLZ-UHFFFAOYSA-N
rxn:3:54545:38811:69450,Cc1cc(C2C(CCn3cc(-c4c(C)nc5cccnn45)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,ZRXNKATWIHUJOL-UHFFFAOYSA-N
rxn:3:54545:1305:141033,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5C(C)(C)CCCC5(C)C)c(C)c4)C3(F)F)nn2)sn1,WLXXAXJPPWGSOX-UHFFFAOYSA-N
rxn:3:54545:5439:67547,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,WYFYWISGWIRAAU-UHFFFAOYSA-N
rxn:3:61930:1305:122257,CSCC[C@H](C(=O)NC(C)C1CCO1)n1cc(-c2cc(C)ns2)nn1,SRLYSRCHFZFBMP-HRDQMINSSA-N
rxn:3:61918:1305:119454,CCO[C@H]1C[C@@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,NARQUHUJJZLXEY-UBHSHLNASA-N
rxn:3:61930:1305:69597,CSCC[C@H](C(=O)N[C@H]1CC[C@@H]1C)n1cc(-c2cc(C)ns2)nn1,MXIBPFQMRIRHMX-VHRBIJSZSA-N
rxn:3:54545:1305:78564,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)C6CCC(C6)C5C)c(C)c4)C3(F)F)nn2)sn1,KKNNOQXLXYDLHZ-UHFFFAOYSA-N
rxn:3:54545:1305:96152,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC(C)C(F)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,YGGVJDTUTNBNAF-UHFFFAOYSA-N
rxn:3:61930:1305:121994,CCOC1(NC(=O)[C@@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CC1,RIDQWQNYRPUXIQ-CYBMUJFWSA-N
rxn:3:61930:1305:76535,CSCC[C@H](C(=O)N[C@@]1(C)C[C@@H]1C)n1cc(-c2cc(C)ns2)nn1,GXXCEGZJGJWTJJ-WNMQOVRZSA-N
rxn:3:61930:1305:92898,CC[C@H]1OC[C@@H]1NC(=O)[C@@H](CCSC)n1cc(-c2cc(C)ns2)nn1,OWCWZMGNOUQJPA-BFHYXJOUSA-N
rxn:3:61523:1305:104428,COP(=S)(NC(=O)C1(n2cc(-c3cc(C)ns3)nn2)CCC1)OC,ANWVDGPADKTLIB-UHFFFAOYSA-N
rxn:3:61930:1305:77544,CCCCC(C)(C)NC(=O)[C@@H](CCSC)n1cc(-c2cc(C)ns2)nn1,FWKLKMYUOVKYHE-OAHLLOKOSA-N
rxn:3:59937:27782:132303,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc7cccc(C)c7s6)CC45)nn3)c2c1,OOTAYVLUCBBBHB-UHFFFAOYSA-N
rxn:3:59937:5565:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ccnc6ccc(C)cc56)nn4)C2C3)cc1CC,OEQKSNFTGVSXOO-UHFFFAOYSA-N
rxn:3:61918:2089:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2cc(C)cs2)nn1)OC,ITKFIHFIZHCLMM-LBPRGKRZSA-N
rxn:3:61930:1305:111579,CSCC[C@H](C(=O)NC1(c2ccoc2)COC1)n1cc(-c2cc(C)ns2)nn1,PIENEDYEEBFIKE-OAHLLOKOSA-N
rxn:3:53632:39010:74679,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NCCCC(C)(C)C(C)(C)C)s4)C3(F)F)nn2)n1,AQVJELMHAGCHDE-UHFFFAOYSA-N
rxn:3:54194:6137:67547,CCn1ncc(-c2cn(CCC3C(c4ccc(C(=O)NCC(C)(C)C(C)(C)C)nc4)C3(F)F)nn2)c1C1CC1,KDMNNQCNTHUJSB-UHFFFAOYSA-N
rxn:3:49156:6438:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,ZMEYPGNABUKSNS-UHFFFAOYSA-N
rxn:3:54545:37814:140179,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,JZRBPGMBHFGEEQ-UHFFFAOYSA-N
rxn:3:54615:17:140179,Cc1cc(C2C(CCn3cc(-c4cncc(C(F)F)c4)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)C(C)(C)C,RVWJLTJSQCRJPS-UHFFFAOYSA-N
rxn:3:54545:39393:140179,Cc1cc(C2C(CCn3cc(-c4ccncc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,OJJXIHHLCGOQQK-UHFFFAOYSA-N
rxn:3:60580:6427:71020,C=CC[C@@H](C(=O)NC1CC2CCC1C2F)n1cc(-c2ccc(-c3ccsc3)s2)nn1,KKZYEXKQJDFMCG-WOQMUYMXSA-N
rxn:3:60580:6427:96410,C=CC[C@@H](C(=O)N[C@H]1[C@@H]2CCCC[C@@H]21)n1cc(-c2ccc(-c3ccsc3)s2)nn1,JZTRVYXLZKOYGV-ONFYXGJMSA-N
rxn:3:60580:6427:140286,C=CC[C@@H](C(=O)NC1CCC2CC2C1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,AIYVRIHJJSSLGP-XSVWMXEQSA-N
rxn:3:60582:6422:93715,C=CC[C@H](C(=O)NC(CSC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,YJNVLTLFDRWGCL-ZYMOGRSISA-N
rxn:3:49156:34501:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2ccc(F)s2)nn1,RLVYVMFRPSDECY-UHFFFAOYSA-N
rxn:3:54545:35036:140179,Cc1cc(C2C(CCn3cc(-c4ccncc4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,LDPITLNRBBLBGZ-UHFFFAOYSA-N
rxn:3:60580:6427:94305,C=CC[C@@H](C(=O)NC1C2CCCCC21)n1cc(-c2ccc(-c3ccsc3)s2)nn1,JZTRVYXLZKOYGV-IWNZYRNGSA-N
rxn:3:54545:38676:140179,Cc1cc(C2C(CCn3cc(-c4cccnc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,NGNRBSJEOZELIU-UHFFFAOYSA-N
rxn:3:49156:2089:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2cc(C)cs2)nn1,OJEXCSLCNHBBBW-UHFFFAOYSA-N
rxn:3:49156:6438:96469,COCC(C(=O)NCC(C)(OC)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,RSJLLBDIWCPWPF-UHFFFAOYSA-N
rxn:3:60582:6422:85578,C=CC[C@H](C(=O)NC(CCC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,GUROAPAHQRYNJZ-UHUGOGIASA-N
rxn:3:54615:38195:123970,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(C)CC(C)F)c(C)c4)C3(F)F)nn2)c1,BBRYXCFFUNAMHN-UHFFFAOYSA-N
rxn:3:54615:38703:140179,Cc1cc(C2C(CCn3cc(-c4cncc(C(F)(F)F)c4)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)C(C)(C)C,XGNBGFKKUFJXJF-UHFFFAOYSA-N
rxn:3:54545:2530:140179,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,QGUDEKBXMKMTOE-UHFFFAOYSA-N
rxn:3:54615:31491:140179,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)C(C)(C)C,UXCNUBQCAVTUBK-UHFFFAOYSA-N
rxn:3:49156:35065:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2cccs2)nn1,VDBWYCCJVYVCKA-UHFFFAOYSA-N
rxn:3:54545:1305:79523,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C(C)C)(CC5)CC6)c(C)c4)C3(F)F)nn2)sn1,KMMLPIPCYJEPMS-UHFFFAOYSA-N
rxn:3:54545:38195:66565,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5[C@@H]6CC(F)(F)C[C@@H]65)c(C)c4)C3(F)F)nn2)c1,LNMBRSHELAKHCL-FIFLRFGXSA-N
rxn:3:54545:1305:121303,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C5CCCCC5)c(C)c4)C3(F)F)nn2)sn1,UCJHALKXOCPHCP-UHFFFAOYSA-N
rxn:3:49156:1305:83692,COCC(C(=O)NC1C2CCCC1CC2)n1cc(-c2cc(C)ns2)nn1,SUHHQYOTJDPMPG-UHFFFAOYSA-N
rxn:3:54545:6147:140179,CCCc1c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)cnn1C,QBNHNLFTLXGHER-UHFFFAOYSA-N
rxn:3:54545:6320:140179,Cc1cc(C2C(CCn3cc(Cn4nnc5c4CCSC5)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,LWMIPRKOBIPDMD-UHFFFAOYSA-N
rxn:3:54545:6137:69450,CCn1ncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5(C)CC5)c(C)c4)C3(F)F)nn2)c1C1CC1,ARGAIIJWSCTFSY-UHFFFAOYSA-N
rxn:3:54545:5565:140179,Cc1ccc2nccc(-c3cn(CCC4C(c5cnc(C(=O)NCC(C)C(C)(C)C)c(C)c5)C4(F)F)nn3)c2c1,XOKNSRPNGXYPGD-UHFFFAOYSA-N
rxn:3:54545:1305:129776,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)CC5CCCCC5)c(C)c4)C3(F)F)nn2)sn1,JBOPBXCWCXCHEX-UHFFFAOYSA-N
rxn:3:54545:32379:72859,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NCC1(C(C)(F)F)CC1,CXYCQXWYPJQYKW-UHFFFAOYSA-N
rxn:3:54545:3864:140179,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,PDFOAZAAXQVWMB-UHFFFAOYSA-N
rxn:3:54545:7141:69450,Cc1cc(C2C(CCn3cc(-c4cncc5c4cnn5C)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,VQTRQKMHSSNWJE-UHFFFAOYSA-N
rxn:3:54545:38195:66426,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5CCCC5(C)C)c(C)c4)C3(F)F)nn2)c1,FBSAEOLRFNEQSE-UHFFFAOYSA-N
rxn:3:54545:38977:86939,Cc1cc(C2C(CCn3cc(-c4cccc5ccncc45)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,UGOGXERTQLCZLB-UHFFFAOYSA-N
rxn:3:54545:2530:69450,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,NFTBVTNIGYVZDF-UHFFFAOYSA-N
rxn:3:54545:1305:118290,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC(C)(C)C(C)(C)F)c(C)c4)C3(F)F)nn2)sn1,GBBAYWGTBPXKKT-UHFFFAOYSA-N
rxn:3:54615:38287:140179,Cc1cc(C2C(CCn3cc(-c4nccn5cncc45)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)C(C)(C)C,UQVVJQUKYRJPBO-UHFFFAOYSA-N
rxn:3:54545:38195:85341,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)c1,GZNFIDXDCIYVSP-UHFFFAOYSA-N
rxn:3:54615:31491:86939,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,QNKFTZLSDBUQQQ-UHFFFAOYSA-N
rxn:3:54545:1305:79630,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC(C)(C)C5CCCCCC5)c(C)c4)C3(F)F)nn2)sn1,NIZYOIYTQQLEJZ-UHFFFAOYSA-N
rxn:3:61918:1305:116894,CSCC[C@@H](C(=O)NC12CCCC1C2)n1cc(-c2cc(C)ns2)nn1,SIFOQBWCRDBTHO-TVIZTDCDSA-N
rxn:3:54545:5439:96152,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NC(C)C(F)(F)C(C)(C)C,UOZDUCASJKTVKT-UHFFFAOYSA-N
rxn:3:54545:1305:141063,CCC(C)C(NC(=O)c1ncc(C2C(CCn3cc(-c4cc(C)ns4)nn3)C2(F)F)cc1C)c1ccccc1,WNXHIOFPVFXNPZ-UHFFFAOYSA-N
rxn:3:43458:1305:85833,CCOCC(C(=O)NC1(C(C)(C)C)CC1)n1cc(-c2cc(C)ns2)nn1,LHRMPPVSMJBWLG-UHFFFAOYSA-N
rxn:3:49156:6435:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,SBLOEVQQZZQTEM-UHFFFAOYSA-N
rxn:3:62479:6427:133847,CC(C)C(C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,FVLBNDLQRUZFLQ-UHFFFAOYSA-N
rxn:3:50436:2503:134602,COc1ccc(C(NC(=O)c2ccc(C3C(Cn4cc(SC)nn4)C3(F)F)nc2)C(C)(C)C)cc1,XZSRWGFEFLMNIL-UHFFFAOYSA-N
rxn:3:54545:32201:140179,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,NXZYEHZMIHKMHR-UHFFFAOYSA-N
rxn:3:54545:412:140179,Cc1cc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)cn1,JSOWSTVQXPTYLE-UHFFFAOYSA-N
rxn:3:50439:2503:134602,COc1ccc(C(NC(=O)c2cc(C3C(Cn4cc(SC)nn4)C3(F)F)ccn2)C(C)(C)C)cc1,RYQHFVYPOVZAJV-UHFFFAOYSA-N
rxn:3:50439:2503:113045,COc1ccc([C@@H](NC(=O)c2cc(C3C(Cn4cc(SC)nn4)C3(F)F)ccn2)C(C)(C)C)cc1,RYQHFVYPOVZAJV-FQUBMZHMSA-N
rxn:3:61523:37769:124975,C[C@H](NC(=O)C1(n2cc(-c3cc4sccc4s3)nn2)CCC1)C(C1CC1)C1CC1,NCSWTHNTTJMGEH-ZDUSSCGKSA-N
rxn:3:60582:6422:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,HKQCYOFNSSKIKP-KPMSDPLLSA-N
rxn:3:60580:6427:91201,C=CC[C@@H](C(=O)NC1COCC1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BIAURORVAVPMDN-KVZIAJEVSA-N
rxn:3:60580:6427:66285,C=CC[C@@H](C(=O)NC1CC1C1CCC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,OIIJVULTWYWOLJ-TVPLGVNVSA-N
rxn:3:50439:2503:98869,COc1cccc([C@@H](NC(=O)c2cc(C3C(Cn4cc(SC)nn4)C3(F)F)ccn2)C(C)C)c1C,HDOSURXNWSMBNA-CKRJSAQMSA-N
rxn:3:50151:39087:108030,Cc1cc(C(=O)NC2(CC3CCCCC3)CC2)sc1C1C(Cn2cc(C3CC3)nn2)C1(F)F,OHNFAENITHVMFW-UHFFFAOYSA-N
rxn:3:49821:2503:98869,COc1cccc([C@@H](NC(=O)c2ccc(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)c1C,WQHAOBWWIBLYBO-PZPSAWLHSA-N
rxn:3:60580:39372:66069,C=CC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2cc(C)c(C)s2)nn1,KAERVLSRTNFFJL-ATNAJCNCSA-N
rxn:3:50431:2503:134602,COc1ccc(C(NC(=O)c2ccc(C3C(Cn4cc(SC)nn4)C3(F)F)cn2)C(C)(C)C)cc1,WNXMXWAUTLIEMV-UHFFFAOYSA-N
rxn:3:49156:6427:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BTAYNAGFMUOTSS-UHFFFAOYSA-N
rxn:3:59990:6422:136556,CC(C1CC1)C1(NC(=O)C[C@@H](C)n2cc(-c3ccc(-c4cccs4)s3)nn2)CC1,WCVIKSMLTXNWAX-GICMACPYSA-N
rxn:3:60338:32621:93949,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1cccs1,PRQSUWQYRIHEEF-SJLPKXTDSA-N
rxn:3:49156:6424:136556,COCC(C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,OFHFHHFPFQVSSV-UHFFFAOYSA-N
rxn:3:54545:5439:110509,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)N[C@H]1C[C@@H](C(C)(F)F)C1(C)C,GPCFSKZVOYLLMH-FPGXKEGCSA-N
rxn:3:61918:1305:139764,CO[C@H]1COC[C@@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,BSZLRFQZCRKMAI-IHRRRGAJSA-N
rxn:3:59937:38283:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ccnc6ccccc56)nn4)C2C3)cc1CC,YEBWZMVEUVSVFY-UHFFFAOYSA-N
rxn:3:57294:18034:141397,CNC(=O)c1ccc(CCCn2cc(-c3c4c(nn3CC(F)F)CCCC4)nn2)s1,AOHPUDFDHNTADT-UHFFFAOYSA-N
rxn:3:54545:5439:81565,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,CUXOZHYIVJCCPP-UHFFFAOYSA-N
rxn:3:51872:38534:67547,Cn1nc2c(c1-c1cn(CCC3CC3c3ccc(C(=O)NCC(C)(C)C(C)(C)C)s3)nn1)CCCC2,BQXFKWHIKGAWHH-UHFFFAOYSA-N
rxn:3:43458:1305:87609,CCOCC(C(=O)N[C@H](C)CC)n1cc(-c2cc(C)ns2)nn1,LYTLTVMDFCPXSG-VUUHIHSGSA-N
rxn:3:54545:39405:92992,Cc1cc(C2C(CCn3cc(-c4ccncn4)nn3)C2(F)F)cnc1C(=O)NCC1(C(C)C)CC1,XFRYPXMTCWTXLH-UHFFFAOYSA-N
rxn:3:54545:38306:92992,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC1(C(C)C)CC1,LXMFDVDZZQLUHV-UHFFFAOYSA-N
rxn:3:54545:5439:92507,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C(C)C)C(C)C,QQLUVVPMDCBLKY-UHFFFAOYSA-N
rxn:3:54545:5439:86076,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CC(C)(C)CC(F)(F)C1,JXCDZJFAFJCKLK-UHFFFAOYSA-N
rxn:3:54545:5439:69818,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCCCC1(F)F,AMCUHLUBAPRHID-UHFFFAOYSA-N
rxn:3:60580:1305:96959,C=CC[C@@H](C(=O)NC(CC)C1CSC1)n1cc(-c2cc(C)ns2)nn1,NKMHUOHWDZEHDT-WUJWULDRSA-N
rxn:3:54545:6387:92992,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)C)CC5)c(C)c4)C3(F)F)nn2)n1,QBBYLIQGOAFEIG-UHFFFAOYSA-N
rxn:3:54545:39010:86939,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,BDUPJRGKSHUCHT-UHFFFAOYSA-N
rxn:3:54545:5439:122364,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NC12CCC(C)(C1)C2(C)C,AVPAJSMEOFACSO-UHFFFAOYSA-N
rxn:3:54545:5439:69875,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)C,ZQKGOXUISGMVPU-UHFFFAOYSA-N
rxn:3:43458:1305:100710,CCOCC(C(=O)NC(C)C1CSC1)n1cc(-c2cc(C)ns2)nn1,LUNJLXNLDUFRKS-UHFFFAOYSA-N
rxn:3:61918:1305:90054,CO[C@@H]1COC[C@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,BSZLRFQZCRKMAI-HZSPNIEDSA-N
rxn:3:54545:1305:75391,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C(C)(C)C6C)c(C)c4)C3(F)F)nn2)sn1,AGKYGEZMALUGCA-UHFFFAOYSA-N
rxn:3:54545:5439:79415,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCCC(F)(F)C1,BYCBSHJBEIPVLG-UHFFFAOYSA-N
rxn:3:61918:1305:142189,CC[C@@H]1C[C@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,BWOCMJASFFMOMD-BZPMIXESSA-N
rxn:3:54545:5439:111146,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CC2CCC1C2,AOTAXOBZHXRGHG-UHFFFAOYSA-N
rxn:3:43458:1305:104428,CCOCC(C(=O)NP(=S)(OC)OC)n1cc(-c2cc(C)ns2)nn1,ATBHVSRIWLFMOS-UHFFFAOYSA-N
rxn:3:60582:37769:124005,C=CC[C@H](C(=O)NC(C)C(OC)C1CC1)n1cc(-c2cc3sccc3s2)nn1,YBTLJKNKBSIITA-WXYZLBAPSA-N
rxn:3:60338:1728:129184,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1)c1cccc2c1CCO2,CEEBPDWXDRWORV-CYBMUJFWSA-N
rxn:3:60582:37769:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,UVOBQWJVOZVCAC-QGZVFWFLSA-N
rxn:3:60580:6422:98273,C=CC[C@@H](C(=O)NC1CCC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,VPAIOFLALAKYAE-HLFJOQDNSA-N
rxn:3:60582:35058:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3ccccn3)s2)nn1,CCSIDYGJPSVCMJ-FBHNJWQJSA-N
rxn:3:54615:38326:140179,Cc1cc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)ccn1,OAGZRCTXVCQQJF-UHFFFAOYSA-N
rxn:3:50151:38974:138711,CCC(C)(C)C(Cc1cccs1)NC(=O)c1cc(C)c(C2C(Cn3cc(-c4cscn4)nn3)C2(F)F)s1,QLNZOMFUUYISST-UHFFFAOYSA-N
rxn:3:54545:17:140179,Cc1cc(C2C(CCn3cc(-c4cncc(C(F)F)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,GBWKMTYRDZBJQQ-UHFFFAOYSA-N
rxn:3:54545:9307:140179,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,PHCJXFRTXOWRCK-UHFFFAOYSA-N
rxn:3:60580:287:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(SC(F)(F)F)s2)nn1,XEZQKQJPAUQCMY-INIZCTEOSA-N
rxn:3:60580:6427:92652,C=CC[C@@H](C(=O)N[C@H]1CCC[C@@H]1C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,HKFPNGFIDRIYMK-ZVZYQTTQSA-N
rxn:3:54615:38195:127228,CCC(C)(CC)CNC(=O)c1c(C)cc(C2C(CCn3cc(-c4cncc(C)c4)nn3)C2(F)F)cc1C,YWDHQSKHPPGLSY-UHFFFAOYSA-N
rxn:3:54545:31491:80420,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)NCCC(C)C(C)(C)C,JRRBMQVQCUWMRD-UHFFFAOYSA-N
rxn:3:54545:31185:140179,Cc1cc(C2C(CCn3cc(-c4ccnc(F)c4F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,WMRQFKMKLGLIPK-UHFFFAOYSA-N
rxn:3:49115:6422:136556,COC(Cn1cc(-c2ccc(-c3cccs3)s2)nn1)C(=O)NC1(C(C)C2CC2)CC1,LKSRZFIRIKRZKU-UHFFFAOYSA-N
rxn:3:49115:37769:124975,COC(Cn1cc(-c2cc3sccc3s2)nn1)C(=O)N[C@@H](C)C(C1CC1)C1CC1,UEMHTRRDBKTNSN-HKALDPMFSA-N
rxn:3:61524:6427:133696,O=C(N[C@@H]1CC[C@@H]1C1CC1)C1(n2cc(-c3ccc(-c4ccsc4)s3)nn2)CCCC1,GVDCBPVCSFYXOG-QZTJIDSGSA-N
rxn:3:60580:1067:66069,C=CC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2ccc(CC)s2)nn1,YKYNTTKZYIESFB-ATNAJCNCSA-N
rxn:3:49156:6424:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,PZODPKWYAAGXHS-UHFFFAOYSA-N
rxn:3:54545:390:140179,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)cnc1C,PEXCFPZQXXMXRO-UHFFFAOYSA-N
rxn:4:178689:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c(F)ccc(OC(F)F)c2F)c1F,LNNIBBGEABWZDA-UHFFFAOYSA-N
rxn:4:188744:223319,COc1cc(-c2cc(C)c3[nH]ncc3c2)ccc1C=C[N+](=O)[O-],KYQLWRJBUIYOQG-UHFFFAOYSA-N
rxn:4:210086:223046,N#Cc1nccc2c(Cl)cc(-c3ccc(F)c(C(=O)NC4CC4)c3)cc12,BYJYZWBKUBULKP-UHFFFAOYSA-N
rxn:4:217356:225813,Cc1c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc(F)c(OC(C)C)c1F,CEGYMBCFMJKLAV-UHFFFAOYSA-N
rxn:4:178685:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c(OC(F)F)ccc(F)c2F)c1F,WCLHHGAFALOSSZ-UHFFFAOYSA-N
rxn:4:191633:228957,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(F)cc(Cl)c2F)c1F,CFIPUZZSSMSGBY-UHFFFAOYSA-N
rxn:4:191633:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1F,CJEOUAZGIOHYHT-UHFFFAOYSA-N
rxn:4:191633:227793,O=[N+]([O-])c1cc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c(F)cc1Cl,QKWUDAPUEOIHDY-UHFFFAOYSA-N
rxn:4:191633:228943,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2c(F)ccc(Cl)c2F)c1F,LVYCKAMSALYWQL-UHFFFAOYSA-N
rxn:4:192314:228224,Cc1cc(C#N)cc(-c2cncc(OC3CCC3)c2)c1Cl,BTNZJLHSARHPOK-UHFFFAOYSA-N
rxn:4:217218:227793,N#Cc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c2nsnc12,YCSCASUPXOZQSB-UHFFFAOYSA-N
rxn:4:191633:228956,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(F)c(Cl)cc2F)c1F,IYEYSLAANLNLLF-UHFFFAOYSA-N
rxn:4:202849:228773,CCc1cc(-c2cc(C(=O)OC)[nH]c2C#N)cnc1Cl,FFONCLOJZIFKHZ-UHFFFAOYSA-N
rxn:4:210118:228588,CC#Cc1cc(-c2cc3c(C#N)nccc3c(F)c2F)ccn1,DHJVOUFELQRQDF-UHFFFAOYSA-N
rxn:4:191633:228955,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(F)c(F)cc2Cl)c1F,LSYGXAAPUSWKFK-UHFFFAOYSA-N
rxn:4:217356:225912,CCCOc1c(F)cc(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,BUXVOJBYNNHNAD-UHFFFAOYSA-N
rxn:4:178664:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(OC(F)F)c(F)c2Cl)c1,ZBYVPILCXRXVLH-UHFFFAOYSA-N
rxn:4:178662:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(Cl)c(OC(F)F)c2F)c1F,BWTSHNRGOBGDQL-UHFFFAOYSA-N
rxn:4:202849:228511,COC(=O)c1cc(-c2ccc(C3CC3)cc2)c(C#N)[nH]1,FNZCPGIWMKJDQR-UHFFFAOYSA-N
rxn:4:221022:226340,N#Cc1cc(-c2n[nH]c3cnc(Cl)nc23)c(Cl)c(C2CC2)c1,HSQLQWJBWQOMBT-UHFFFAOYSA-N
rxn:4:218003:227445,Clc1ncc(-c2c[nH]c3cncnc23)cc1C1CCC1,GQQXQLKELMYRTP-UHFFFAOYSA-N
rxn:4:202849:228693,CCN(C)c1ccc(-c2cc(C(=O)OC)[nH]c2C#N)s1,NVOJIJFJPARYHA-UHFFFAOYSA-N
rxn:4:212428:227798,O=c1onc2n1-c1cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)ccc1OC2,WHINXLRLZVOOCG-UHFFFAOYSA-N
rxn:4:178728:227798,C#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C(F)(F)F)c1,FEVYCRBEXJEVSI-UHFFFAOYSA-N
rxn:4:178756:227798,O=C(c1ccc(Cl)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1)C(F)(F)F,YSCOHAJWBVFQOY-UHFFFAOYSA-N
rxn:4:200100:229075,CCOC(=O)c1cc(C#N)cc(-c2cc(C)c(C#N)s2)c1[N+](=O)[O-],GGVQJLFKWHAFMA-UHFFFAOYSA-N
rxn:4:201252:229099,COC(=O)c1c(C#N)ccc(-c2c(C)ccnc2F)c1[N+](=O)[O-],WUZVWTZZNOTWMJ-UHFFFAOYSA-N
rxn:4:191396:228078,N#CCc1c(F)c(Cl)cc(-c2ccc3c(c2)COC3=O)c1F,LGARRZDRHDEZRO-UHFFFAOYSA-N
rxn:4:178778:227798,O=C(c1c(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc(Cl)c1F)C(F)(F)F,YBYBJFRVLMIWRR-UHFFFAOYSA-N
rxn:4:217622:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cn(C3CC3)c3ncnc(Cl)c23)c1F,KLDRJBSPZIIBEJ-UHFFFAOYSA-N
rxn:4:202849:228044,COC(=O)c1cc(-c2cc(C)cn3ccnc23)c(C#N)[nH]1,NICMUXCHSILFMP-UHFFFAOYSA-N
rxn:4:178766:227798,O=C(c1cc(F)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1)C(F)(F)F,WVCWQDIKEZSIEF-UHFFFAOYSA-N
rxn:4:202849:227141,COC(=O)c1cc(-c2cc3cc(C#N)ccc3s2)c(C#N)[nH]1,KWTZGOIYCHMLDP-UHFFFAOYSA-N
rxn:4:178770:227798,O=C(c1c(F)ccc(F)c1-c1ccc(Cl)c([N+](=O)[O-])c1F)C(F)F,IYCNZFKPPQMHIF-UHFFFAOYSA-N
rxn:4:202849:227639,COC(=O)c1cc(-c2cn(-c3cccs3)nc2C)c(C#N)[nH]1,BWGXIENTWWTNLA-UHFFFAOYSA-N
rxn:4:178785:227798,O=C(c1c(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc(F)c1F)C(F)(F)F,IUBGCSTZKXBFTL-UHFFFAOYSA-N
rxn:4:178759:227798,O=C(c1c(F)cccc1-c1ccc(Cl)c([N+](=O)[O-])c1F)C(F)(F)F,HJZDEQZXWDYSQC-UHFFFAOYSA-N
rxn:4:195165:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)c1F,KQQIQFVIQCWIAN-UHFFFAOYSA-N
rxn:4:210294:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(F)c3c(Cl)nccc3c2[N+](=O)[O-])c1F,FGPQJNBRATZYAK-UHFFFAOYSA-N
rxn:4:212231:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2ncncc12,IQHJMWAHZVHQLF-UHFFFAOYSA-N
rxn:4:218114:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(Cl)c3ncnn3c2)c1F,AMTMYEZOYVLADT-UHFFFAOYSA-N
rxn:4:191305:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(OC(F)F)cnc2F)c1F,VPHXNSHVVVDWPG-UHFFFAOYSA-N
rxn:4:218167:227445,Clc1ncc2[nH]cc(-c3cnc(Cl)c(C4CCC4)c3)c2n1,KHRLZYQUYCQTPA-UHFFFAOYSA-N
rxn:4:191396:228917,COc1cc(-c2cc(Cl)c(F)c(CC#N)c2F)cnc1F,VJOODPUMVFKHSF-UHFFFAOYSA-N
rxn:4:178608:227798,O=C(c1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)co1)C(F)(F)F,OKLVHOPYULANAU-UHFFFAOYSA-N
rxn:4:205393:227445,CN(C)C(=O)c1cc(-c2cnc(Cl)c(C3CCC3)c2)c[nH]1,GQYDOQCDFXRXQD-UHFFFAOYSA-N
rxn:4:202849:228340,COC(=O)c1cc(-c2sc(C3CC3)nc2OC)c(C#N)[nH]1,FUIIHFFRBJXGAV-UHFFFAOYSA-N
rxn:4:191633:228952,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(F)c(Cl)c2F)c1F,BCHHUGZUDDFOCZ-UHFFFAOYSA-N
rxn:4:178768:227795,O=C(c1c(Cl)ccc(-c2ccc(F)c([N+](=O)[O-])c2F)c1F)C(F)F,XUYXMFNTSBOUAM-UHFFFAOYSA-N
rxn:4:185703:226340,N#CCCC(=O)c1cccc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,GYQBGZZDRKVVMB-UHFFFAOYSA-N
rxn:4:195960:226043,COc1c(F)cc(Cl)c(-c2ccc(-c3cnco3)c(Cl)c2)c1[N+](=O)[O-],ZGEVVRMNMYJCRF-UHFFFAOYSA-N
rxn:4:196019:226340,N#Cc1cc(-c2cc(C3COC3)ccn2)c(Cl)c(C2CC2)c1,PKBAQFVBFAHUDO-UHFFFAOYSA-N
rxn:4:188352:226337,CCOC(=O)c1cncc(-c2cc(C3CC3)cc(C#N)c2Cl)c1,CISOOKWBBZKNHV-UHFFFAOYSA-N
rxn:4:178767:227787,O=C(c1c(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)ccc(Cl)c1F)C(F)F,MMIWGOYFWZDFIV-UHFFFAOYSA-N
rxn:4:201252:228234,COC(=O)c1c(C#N)ccc(-c2c(C3CC3)ccnc2F)c1[N+](=O)[O-],BURLRRSWOWRQEI-UHFFFAOYSA-N
rxn:4:220878:226340,Cc1c([N+](=O)[O-])cn2ncnc2c1-c1cc(C#N)cc(C2CC2)c1Cl,RCMRKCISVDRTIT-UHFFFAOYSA-N
rxn:4:199066:227798,Cc1ccc2nccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c2c1Cl,VIPSMQCFVPAEEN-UHFFFAOYSA-N
rxn:4:188608:227177,CCOc1ccc(-c2cccc3ccnc(Cl)c23)c(F)c1[N+](=O)[O-],IYJWGHNUADDSTB-UHFFFAOYSA-N
rxn:4:200115:229096,CCOC(=O)c1cc(-c2cc(C)cnc2Cl)cc(C#N)c1[N+](=O)[O-],WBFJAEUKFPWWRD-UHFFFAOYSA-N
rxn:4:178755:227798,O=C(c1cc(Cl)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1)C(F)(F)F,QTKYWIBGYJBXTH-UHFFFAOYSA-N
rxn:4:188744:228207,COc1cc(-c2cc(C3CC3)cnc2F)ccc1C=C[N+](=O)[O-],CRUAOXMXLRFNSM-UHFFFAOYSA-N
rxn:4:200137:228758,COC(=O)Cc1ccc(-c2cc(C)cnc2SC)c(C#N)c1[N+](=O)[O-],SOJZUBODMMZBDC-UHFFFAOYSA-N
rxn:4:200115:229125,CCOC(=O)c1cc(-c2cncc(C)c2F)cc(C#N)c1[N+](=O)[O-],LOGUOTPHURNGKL-UHFFFAOYSA-N
rxn:4:191633:228950,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2c(Cl)ccc(F)c2F)c1F,NHTPFDYOAMUBGA-UHFFFAOYSA-N
rxn:4:201265:228570,COC(=O)c1cc(-c2cncc(C3CC3)c2)cc(C#N)c1[N+](=O)[O-],DPRXQIKVVCZSJA-UHFFFAOYSA-N
rxn:4:185770:227669,COc1c(F)c(C)cc(-c2ccc(OCCON)c(Cl)c2)c1F,DNOGTKQPDUDMMI-UHFFFAOYSA-N
rxn:4:210005:229099,Cc1ccnc(F)c1-c1ccc2ccnc(C#N)c2c1,WRWGNINBXISWRP-UHFFFAOYSA-N
rxn:4:210459:228676,CCCCn1cc(-c2cc(C)c(Cl)c3c(C#N)nccc23)cn1,DAKAVUJFDFSLCK-UHFFFAOYSA-N
rxn:4:202849:228014,COC(=O)c1cc(-c2cccc(C3CC3)c2Cl)c(C#N)[nH]1,NABKSGYYEVIMFI-UHFFFAOYSA-N
rxn:4:211384:227323,CCC(C)c1cc(-c2c[nH]c3cnccc23)cnc1Cl,PXNDBJISDKYHLN-UHFFFAOYSA-N
rxn:4:201265:228216,COC(=O)c1cc(-c2cncc(C3CC3)c2Cl)cc(C#N)c1[N+](=O)[O-],VPCIQIVDSUVILY-UHFFFAOYSA-N
rxn:4:199066:227795,Cc1ccc2nccc(-c3ccc(F)c([N+](=O)[O-])c3F)c2c1Cl,DVBJFDUVIWSTCP-UHFFFAOYSA-N
rxn:4:191633:229195,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(F)nc2Cl)c1F,XTERTUCEKHAEBE-UHFFFAOYSA-N
rxn:4:200102:229076,CCOC(=O)c1c(C#N)ccc(-c2sc(C#N)cc2C)c1[N+](=O)[O-],VVRZIKGRLAMROC-UHFFFAOYSA-N
rxn:4:218069:226340,N#Cc1cc(-c2ccnc3[nH]nc(Cl)c23)c(Cl)c(C2CC2)c1,XNVKKGNLNHECKD-UHFFFAOYSA-N
rxn:4:211590:227323,CCC(C)c1cc(-c2c[nH]c3nccc(F)c23)cnc1Cl,QIPFTPPRNVQFOY-UHFFFAOYSA-N
rxn:4:210086:222476,Cc1cccc(CNC(=O)c2cc(-c3cc(Cl)c4ccnc(C#N)c4c3)ccc2Cl)c1,TUZCZFOUQVCAOJ-UHFFFAOYSA-N
rxn:4:205245:227449,CCc1cc(C#N)ncc1-c1ccc(C2CCOCC2)s1,HAUOOYSOXJYWTD-UHFFFAOYSA-N
rxn:4:188174:229189,O=[N+]([O-])c1cc(-c2c(F)ccnc2Cl)c(F)cc1OC(F)F,ZPHSYQYKHVNHMM-UHFFFAOYSA-N
rxn:4:216026:227780,COc1cc(-c2c(F)ccc([N+](=O)[O-])c2F)c2c(C#N)cnn2c1,OSRNDVOMKQTEEY-UHFFFAOYSA-N
rxn:4:202849:226838,COC(=O)c1cc(-c2cnc(C#N)c(C(F)(F)F)c2)c(C#N)[nH]1,YQHZEEAQWHXRSY-UHFFFAOYSA-N
rxn:4:212255:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2nc(Cl)ncc12,TXHKECDPAATDMV-UHFFFAOYSA-N
rxn:4:202849:227150,COC(=O)c1cc(-c2cc(C)c3c(cnn3C)c2)c(C#N)[nH]1,XKJBGEOOOQRYQK-UHFFFAOYSA-N
rxn:4:217322:225349,CCCOc1c(F)c(F)c(-c2cccc3ncc([N+](=O)[O-])n23)c(F)c1F,DKVPLKKEJYUJEZ-UHFFFAOYSA-N
rxn:4:216026:227784,COc1cc(-c2cc(F)c(F)c([N+](=O)[O-])c2)c2c(C#N)cnn2c1,PEWCYAVBANXQDQ-UHFFFAOYSA-N
rxn:4:202849:226073,COC(=O)c1cc(-c2ccc3cc(C#N)ccc3c2)c(C#N)[nH]1,WLGVDCINNMDHIR-UHFFFAOYSA-N
rxn:4:185991:223319,COC(=O)c1ccc(-c2cc(C)c3[nH]ncc3c2)c(C#N)c1OC,YZMRPMPYACDDFR-UHFFFAOYSA-N
rxn:4:202849:228592,COC(=O)c1cc(-c2cncc(C(C)C)c2)c(C#N)[nH]1,KWFYOVTWEWBNAG-UHFFFAOYSA-N
rxn:4:199107:227784,Cc1ccc(-c2cc(F)c(F)c([N+](=O)[O-])c2)c2cc(Cl)ncc12,HWZZRNFLNZZITJ-UHFFFAOYSA-N
rxn:4:201255:228207,COC(=O)c1c(C#N)cc(-c2cc(C3CC3)cnc2F)cc1[N+](=O)[O-],JTICILJHXYUJJT-UHFFFAOYSA-N
rxn:4:201265:227988,COC(=O)c1cc(-c2cccc(C3CC3)c2F)cc(C#N)c1[N+](=O)[O-],FAVJGUFACREPSN-UHFFFAOYSA-N
rxn:4:216026:228475,COc1cc(-c2cccc([N+](=O)[O-])c2F)c2c(C#N)cnn2c1,LXAMNBFVJLUNSO-UHFFFAOYSA-N
rxn:4:191356:223328,COC(=O)c1[nH]cc(-c2cnc3[nH]cc(C)c3c2)c1Cl,MORUWSHSCNFRIP-UHFFFAOYSA-N
rxn:4:201248:228207,COC(=O)c1ccc(C#N)c(-c2cc(C3CC3)cnc2F)c1[N+](=O)[O-],VXMFYANNJPPRGG-UHFFFAOYSA-N
rxn:4:217356:226262,CCCCOc1cccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1Cl,FSDBOAGFMORHID-UHFFFAOYSA-N
rxn:4:200115:229106,CCOC(=O)c1cc(-c2cc(C)cnc2F)cc(C#N)c1[N+](=O)[O-],NUISMUHJDDUXIY-UHFFFAOYSA-N
rxn:4:210086:222869,CC(C)CNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1F,KOMANLKYLPESJC-UHFFFAOYSA-N
rxn:4:216026:227795,COc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)c2c(C#N)cnn2c1,XLXQDALVZXZOSD-UHFFFAOYSA-N
rxn:4:198697:226043,COc1c(F)cc(Cl)c(-c2ccc3ccncc3c2F)c1[N+](=O)[O-],ZBWOVXOJIOIZPB-UHFFFAOYSA-N
rxn:4:192097:229119,Cc1cncc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1Cl,VSKOTIFIUGXHNF-UHFFFAOYSA-N
rxn:4:188608:226939,CCOc1ccc(-c2ccc3ccnc(C)c3c2)c(F)c1[N+](=O)[O-],RUAGLFDREAZEMH-UHFFFAOYSA-N
rxn:4:201255:223413,COC(=O)c1c(C#N)cc(-c2cncc3[nH]ccc23)cc1[N+](=O)[O-],CSVUBRFZAKXWBB-UHFFFAOYSA-N
rxn:4:217218:227795,N#Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)c2nsnc12,UIFDYUFCAVMRCG-UHFFFAOYSA-N
rxn:4:197422:227798,COc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2cc(Cl)ncc12,UEGLQNPMQDNTRF-UHFFFAOYSA-N
rxn:4:216384:225013,N#Cc1nccc(-c2cc(-c3cncs3)cc(C3CC3)c2)n1,FMMPPROHEBZUQI-UHFFFAOYSA-N
rxn:4:195820:226326,N#CC1(c2cccc(-c3cnc(Cl)c(C4CC4)c3F)c2F)CC1,GFLZXRRYOSZMQQ-UHFFFAOYSA-N
rxn:4:199108:227798,Cc1ccc2cnc(Cl)cc2c1-c1ccc(Cl)c([N+](=O)[O-])c1F,PBGXWQOBPMSMKB-UHFFFAOYSA-N
rxn:4:202849:229009,COC(=O)c1cc(-c2cc(C3CC3)cs2)c(C#N)[nH]1,UPFAXHCEABNJRM-UHFFFAOYSA-N
rxn:4:206432:228033,Cn1cnc2ccc(-c3cncc(S(=O)(=O)N4CCCC4)c3Cl)cc21,XZDPEYUKXQTHSM-UHFFFAOYSA-N
rxn:4:199107:227793,Cc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c2cc(Cl)ncc12,POSWBMQOLHJSBC-UHFFFAOYSA-N
rxn:4:205245:228542,CCCCc1ccc(-c2cnc(C#N)cc2CC)s1,LHPISOYKVIAQON-UHFFFAOYSA-N
rxn:4:193062:228147,CCCc1cc(-c2cccc(C3(C#N)CCCC3)c2F)cnc1Cl,FDAFLJVONHSVEJ-UHFFFAOYSA-N
rxn:4:218182:227175,Fc1cc(-c2ccc3c(Cl)nccc3c2)n2nc(Cl)ncc12,CFTJAIJNXKSUKC-UHFFFAOYSA-N
rxn:4:218429:226043,COc1c(F)cc(Cl)c(-c2cn(C)c3ncnc(Cl)c23)c1[N+](=O)[O-],FJLCICPKLUKTNH-UHFFFAOYSA-N
rxn:4:220436:228402,COc1c(Cl)ccc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1F,IKSVDLAUTOOAOM-UHFFFAOYSA-N
rxn:4:188744:227036,COc1cc(-c2cc(C3CC3)ccc2C#N)ccc1C=C[N+](=O)[O-],ODXGORMOSVOGCI-UHFFFAOYSA-N
rxn:4:196521:226337,N#Cc1cc(C2CC2)cc(-c2cncc(C3CCCO3)c2)c1Cl,VVVYXTBHNNVRAJ-UHFFFAOYSA-N
rxn:4:188030:227323,CCC(C)c1cc(-c2ccc(C(=O)CC#N)o2)cnc1Cl,PGZSLSVMGMLVQD-UHFFFAOYSA-N
rxn:4:178768:227794,O=C(c1c(Cl)ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c1F)C(F)F,SBPXTQYDNADFCL-UHFFFAOYSA-N
rxn:4:192029:226340,N#Cc1cc(-c2cncc(OC3COC3)c2)c(Cl)c(C2CC2)c1,UOGXDNTYDSNJCI-UHFFFAOYSA-N
rxn:4:191670:226337,COCc1cncc(-c2cc(C3CC3)cc(C#N)c2Cl)c1,MMCPEUKHASMCTL-UHFFFAOYSA-N
rxn:4:216026:227793,COc1cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c2c(C#N)cnn2c1,OHTPGWVFMNSDGT-UHFFFAOYSA-N
rxn:4:188744:229022,COc1cc(-c2cncc(C)c2C)ccc1C=C[N+](=O)[O-],VRQJITIWLWSHJB-UHFFFAOYSA-N
rxn:1:51538:23567,Nc1c(-c2cn(CC(=O)Cl)nn2)sc2c(I)cncc12,HDEUYCPUYRFIQG-UHFFFAOYSA-N
rxn:1:62688:3920,OC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CNC1,MIGUWCCQKFZXHB-UHFFFAOYSA-N
rxn:1:61784:39449,O=c1[nH][nH]c(=O)n1CCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,IMHSKKDTEPEOKK-UHFFFAOYSA-N
rxn:1:61784:23768,CC(N)c1cn([C@H]2C[C@H](c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)C2)nn1,FCPYQIPNQVZOKJ-YQHRYBRVSA-N
rxn:1:49433:22859,CCCc1cc(I)n(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)n1,WALPPJXAIYJJII-UHFFFAOYSA-N
rxn:1:61753:22720,CC(C)c1nn(-c2cncc(-c3cn(C4COCC4(F)F)nn3)c2)c(I)c1Cl,FLEJSGWAPVQIRX-UHFFFAOYSA-N
rxn:1:45180:6341,CN1C(=O)C(Cl)=C(n2cc(C3(OC(=O)Cl)CCSC3)nn2)C1O,LJYOIGFXOQJVGF-UHFFFAOYSA-N
rxn:1:49414:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4CC[C@H]4F)nn3)c2)c(I)c1I,TWPVFSVVMXUACA-DOMZBBRYSA-N
rxn:1:62688:39759,CCOC(=O)C(O)c1cn(-c2cc(I)cc(I)c2I)nn1,OKSZSEMMBGTVQD-UHFFFAOYSA-N
rxn:1:61784:39726,C=Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WXADJGACOQSMGY-UHFFFAOYSA-N
rxn:1:43719:3404,CC(O)(c1cn(-c2ccc(Cl)c(I)c2)nn1)C(F)F,RELWZLQFSGWPBN-UHFFFAOYSA-N
rxn:1:61784:39764,CC1CCC(O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC1,XLSYPBRRBPGNTJ-UHFFFAOYSA-N
rxn:1:45657:2437,OC1(c2cn(Cc3cc4c(I)cccc4nc3Cl)nn2)CCCCC1Cl,YKGUCQPWZHUJPB-UHFFFAOYSA-N
rxn:1:61784:733,O[C@@H](CCl)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WNIPAXCWKBETKN-SECBINFHSA-N
rxn:1:61784:38981,C=C(C)C(=O)OCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KDMDGBASAYCUFF-UHFFFAOYSA-N
rxn:1:61753:22761,FC1(F)COCC1n1cc(-c2cncc(-n3nc(C4CCC4)c(I)c3I)c2)nn1,CXODOYVXTYAQHZ-UHFFFAOYSA-N
rxn:1:61784:13972,CNC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC1,KNHYSCAOKBDLRX-UHFFFAOYSA-N
rxn:1:62565:33604,O=C(Nc1cccc(-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)c1)c1ccc(F)cc1O,MSMADKKLVAOTAS-UHFFFAOYSA-N
rxn:1:61784:28926,OCCCc1ccccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,DZLATJSOSXVFKL-UHFFFAOYSA-N
rxn:1:61784:22263,Ic1n[nH]c2ccc(-n3cc(-c4oncc4C4CCC4)nn3)cc12,XZYQFCZENKAZEW-UHFFFAOYSA-N
rxn:1:49302:22861,CCCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4O)nn3)c2)c(I)c1Cl,OWEUJRSGTLPSTH-HUUCEWRRSA-N
rxn:1:46761:1188,OC(c1ccc(I)cc1)c1cn(CCC=Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,QIUQPXYKGLIDHL-UHFFFAOYSA-N
rxn:1:65438:38410,NC1(c2cn(Cc3ccc(I)c(Cl)c3)nn2)CC1,NJRPRLTVTRNZLI-UHFFFAOYSA-N
rxn:1:62565:35852,Cc1cc(F)c(O)c(-c2ccccc2-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)c1,RNXZVOLVSLDCID-UHFFFAOYSA-N
rxn:1:61784:5147,Cc1ccc(O)c(C(C)Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,QGBPXDWBIJDUNL-UHFFFAOYSA-N
rxn:1:61784:28857,CNCCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,FMRFRMVIRRJUOC-UHFFFAOYSA-N
rxn:1:62688:355,OC(c1ccsc1)c1cn(-c2cc(I)cc(I)c2I)nn1,ITPIZMPZQCGFAT-UHFFFAOYSA-N
rxn:1:49302:23567,Nc1c(-c2cn([C@@H]3CC[C@H]3O)nn2)sc2c(I)cncc12,ZABRLTZQQQZLKY-NXEZZACHSA-N
rxn:1:65458:23567,Nc1c(-c2cn(S(=O)(=O)c3ccccc3[N+](=O)[O-])nn2)sc2c(I)cncc12,JOEGNUXMQUVODX-UHFFFAOYSA-N
rxn:1:61784:6287,Ic1n[nH]c2ccc(-n3cc(Cn4nncc4C4CC4)nn3)cc12,KXCUPUCZXIZXNL-UHFFFAOYSA-N
rxn:1:61784:22409,COc1cnn(Cc2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1N,IERLRQKYVXHVPP-UHFFFAOYSA-N
rxn:1:61784:23769,CC(N)c1cn([C@H]2C[C@@H](c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)C2)nn1,FCPYQIPNQVZOKJ-LNPWAVDLSA-N
rxn:1:62565:349,Oc1ccccc1Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,VAJZONYQSPPCDL-UHFFFAOYSA-N
rxn:1:61784:3402,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCC12CCCC2,GWKUDEIXPZFGEQ-UHFFFAOYSA-N
rxn:1:62565:6350,O=C(Cl)OC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCC1,CNVOPQRROGACSQ-UHFFFAOYSA-N
rxn:1:59985:22689,CCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(N)c1I,DNCWNDSQYOVIEJ-BXUZGUMPSA-N
rxn:1:59985:22700,CCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(I)c1Cl,LXBJLGHIRPLGKF-BXUZGUMPSA-N
rxn:1:61461:12172,NC1(c2cn(Cc3ccc(Cl)cc3)nn2)CCSC1,VEFFGYAWOYMNEZ-UHFFFAOYSA-N
rxn:1:48909:34501,Nc1ccc(F)c(C(O)C(O)CCn2cc(-c3ccc(F)s3)nn2)c1F,MHIKXPWDRTXZML-UHFFFAOYSA-N
rxn:1:59985:22698,CCc1cc(I)n(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)n1,CIDLXCZZIIFHPV-UKRRQHHQSA-N
rxn:1:60213:22861,CCCc1nn(-c2cncc(-c3cn(C4CCC4F)nn3)c2)c(I)c1Cl,NKWZAMDJVCTTSB-UHFFFAOYSA-N
rxn:1:45445:6341,O=C(Cl)OC1(c2cn(CCC=Cc3ccncc3Cl)nn2)CCSC1,LLIIVANKLJXCLK-UHFFFAOYSA-N
rxn:1:45657:6341,O=C(Cl)OC1(c2cn(Cc3cc4c(I)cccc4nc3Cl)nn2)CCSC1,CGMMTCAGSXCASX-UHFFFAOYSA-N
rxn:1:59985:22692,CCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(Cl)c1Cl,VUHDXSATDFMHHV-BXUZGUMPSA-N
rxn:1:43719:12245,NC(c1cn(-c2ccc(Cl)c(I)c2)nn1)C1CCCC1,CZLGYUCRMGYXGF-UHFFFAOYSA-N
rxn:1:62688:13971,CCC(CN)c1cn(-c2cc(I)cc(I)c2I)nn1,KSOJYXYYTNOJGM-UHFFFAOYSA-N
rxn:1:43697:7307,NCC(Cc1cn(-c2cc(Cl)ccc2I)nn1)C1CC1,ADXQBMGNSKCFDE-UHFFFAOYSA-N
rxn:1:42029:12152,Cc1ccc(-n2cc([C@@H]3C[C@H]3CN)nn2)cc1I,HTUCBPBRGSUDKA-GXSJLCMTSA-N
rxn:1:54529:12172,NC1(c2cn(Cc3ccccc3Cl)nn2)CCSC1,GXABUSCIVPTQGV-UHFFFAOYSA-N
rxn:1:42029:13971,CCC(CN)c1cn(-c2ccc(C)c(I)c2)nn1,DTHXGHZAHRWGCW-UHFFFAOYSA-N
rxn:1:45603:6341,O=C(Cl)OC1(c2cn(Cc3cc4ccc(F)cc4nc3Cl)nn2)CCSC1,MARHAJQQXGGOAI-UHFFFAOYSA-N
rxn:1:42029:23200,Cc1ccc(-n2cc(C(CN)C3CC3)nn2)cc1I,GCRPDAQBKCUVRC-UHFFFAOYSA-N
rxn:1:43756:28393,NCC(CC1CC1)c1cn(-c2ccc(I)cc2F)nn1,RMBOWCZSPVDIQT-UHFFFAOYSA-N
rxn:1:61784:771,ICCC1(CCc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)N=N1,LEDWTKROPPGUFD-UHFFFAOYSA-N
rxn:1:61784:32728,F[C@]12CCC[C@]1(c1cn(-c3ccc4[nH]nc(I)c4c3)nn1)CNC2,UGXOZAPPZZPSKR-CVEARBPZSA-N
rxn:1:61784:32756,NC(=O)NC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCCC1,SGRRMSBMWHNMRF-UHFFFAOYSA-N
rxn:1:61784:94,CC1OCCC1c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,RYDVSQGEGFDYPZ-UHFFFAOYSA-N
rxn:1:62565:39085,O=Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,WBXPLRYGIGUPGO-UHFFFAOYSA-N
rxn:1:49432:5190,CCCC(Cc1cn(C2(CI)CCNC2)nn1)c1cc(Cl)ccc1Cl,RBTMNKASRFDPAL-UHFFFAOYSA-N
rxn:1:49432:1401,CC(O)(c1cn(C2(CI)CCNC2)nn1)C(F)(F)F,KMQBIYKMZBDGCX-UHFFFAOYSA-N
rxn:1:49432:1471,Cc1cc(CNC(C)c2cn(C3(CI)CCNC3)nn2)ccc1Cl,YJBWSLMGKHFRHB-UHFFFAOYSA-N
rxn:1:61784:5151,Cc1cccc(O)c1C(C)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,CUWURENHHWJQDB-UHFFFAOYSA-N
rxn:1:62688:31370,CC(C)(O)CC(O)c1cn(-c2cc(I)cc(I)c2I)nn1,DILSTBDOURFRAU-UHFFFAOYSA-N
rxn:1:61784:39282,COCC(N)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,RPKCHEDYNVNZNY-UHFFFAOYSA-N
rxn:1:48932:1674,Nc1cc(Cl)cc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c1O,HGSFBKWWWJNLPM-UHFFFAOYSA-N
rxn:1:61784:2080,CCCCC(N)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HSTWWXRTAAVXFJ-UHFFFAOYSA-N
rxn:1:62565:24182,NCCC(Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1)C(F)(F)F,GISKFZPKQMIHEV-UHFFFAOYSA-N
rxn:1:62565:11798,OCc1cc(Cl)c(OCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(Cl)c1,OIIIGGFTQGPTQF-UHFFFAOYSA-N
rxn:1:65513:6341,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3)nn2)CCSC1,AVAXEPMYOGDIIZ-UHFFFAOYSA-N
rxn:1:62688:925,CC1CCCC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,QBKHPNQRGIPOAF-UHFFFAOYSA-N
rxn:1:60636:6339,Cc1nc(Cl)ccc1-n1cc(C2(OC(=O)Cl)CCSCC2)nn1,GITAZZBMCRZLIZ-UHFFFAOYSA-N
rxn:1:62688:2105,CC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1N,YNGMXTDSZRUKBX-UHFFFAOYSA-N
rxn:1:61784:28417,CC(I)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,FCDSKCBBRRAURT-UHFFFAOYSA-N
rxn:1:61754:22861,CCCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(I)c1Cl,SFIAFFJRDRCPJG-GJZGRUSLSA-N
rxn:1:62565:32104,CP(C)(=O)c1ccc(NCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(C(F)F)c1,UTHGMCYTGWYJHQ-UHFFFAOYSA-N
rxn:1:59985:22693,CCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(Cl)c1I,MZLQQXUKCKFWMB-BXUZGUMPSA-N
rxn:1:61784:22502,CC(C)Cc1cnn(Cc2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1N,QLHJXGHEXLIPDR-UHFFFAOYSA-N
rxn:1:61784:28968,NC(=O)CCCc1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,LIEHTYUVVPUSJV-UHFFFAOYSA-N
rxn:1:60372:6349,Cc1ccnc(Cl)c1-n1cc(C2(OC(=O)Cl)CCCC2)nn1,SECWYYFIQJTQGQ-UHFFFAOYSA-N
rxn:1:61784:3611,Cc1ccc(C=O)n1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,QKFUZFIZIJZAER-UHFFFAOYSA-N
rxn:1:61784:22344,COc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1I,KNXMNVLCRAEKGI-UHFFFAOYSA-N
rxn:1:61784:3715,CCOC(=O)C(O)(c1cn(-c2ccc3[nH]nc(I)c3c2)nn1)C(F)(F)F,JBDPSPSTLUSPCH-UHFFFAOYSA-N
rxn:1:61784:22259,CCc1cnoc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,SRWNKCSSXAOVKT-UHFFFAOYSA-N
rxn:1:61784:283,Ic1n[nH]c2ccc(-n3cc(Cc4cscn4)nn3)cc12,NYVIKZMVUSWNIO-UHFFFAOYSA-N
rxn:1:61784:925,CC1CCCC(O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,BQIITVKNAVXBHO-UHFFFAOYSA-N
rxn:1:61784:39638,Cc1cc(C=O)cnc1N(C)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,OUVPWFXWVBWLSB-UHFFFAOYSA-N
rxn:1:61784:2249,CC1CCC(N)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC1,SVJDTTHIENLLBG-UHFFFAOYSA-N
rxn:1:61784:5723,CCC(Oc1ccc(O)cc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KFUHYUWWMIVDGT-UHFFFAOYSA-N
rxn:1:61784:12137,FC(F)(c1ccncc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,MPJMQUKZZXDDNX-UHFFFAOYSA-N
rxn:1:61784:32306,Clc1cc(I)n(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)n1,IZJZTIVDHGPEIO-UHFFFAOYSA-N
rxn:1:61784:26070,O=C1CC(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CN1CCS,NZXRHXPDZLKRQF-UHFFFAOYSA-N
rxn:1:49432:3287,CC(C)(c1cn(C2(CI)CCNC2)nn1)C(F)(F)F,RXIHJKXSWDJHMX-UHFFFAOYSA-N
rxn:1:41907:39085,O=Cc1cn(-c2ccc(I)cc2Cl)nn1,KKGGWPTVLRWLSK-UHFFFAOYSA-N
rxn:1:49432:6145,CC(c1c(-c2cn(C3(CI)CCNC3)nn2)cnn1C)C1CC1,KGWVXGJVWXTBQF-UHFFFAOYSA-N
rxn:1:61799:6350,O=C(Cl)OC1(c2cn(-c3cc(F)ccc3I)nn2)CCC1,KSCAHIITVYSRSW-UHFFFAOYSA-N
rxn:1:47106:18240,Nc1ccc(C(O)C(O)Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c(Cl)c1,OLBXHYLJMODCNW-UHFFFAOYSA-N
rxn:1:49432:2971,Cc1ccc(O)c(-c2cn(C3(CI)CCNC3)nn2)c1,HIJPCFUNWFIDIR-UHFFFAOYSA-N
rxn:1:47108:18240,Nc1ccc(C(O)C(O)Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c(F)c1,LUQJWGKWFKHXTN-UHFFFAOYSA-N
rxn:1:49432:23620,CC(CCI)c1cn(C2(CI)CCNC2)nn1,QAVUPATYVFIGIN-UHFFFAOYSA-N
rxn:1:61914:6339,O=C(Cl)OC1(c2cn(C(=O)c3cccs3)nn2)CCSCC1,QLAXCJMLUUDIDQ-UHFFFAOYSA-N
rxn:1:49432:12179,CC(N)(c1cn(C2(CI)CCNC2)nn1)C(F)F,QJPFZOFTSFDWJZ-UHFFFAOYSA-N
rxn:1:60057:1570,ON=Cc1cc(I)c(OCc2cn(Cc3c(F)cncc3Cl)nn2)c(I)c1,NXVHRVHHEDSRSZ-UHFFFAOYSA-N
rxn:1:60181:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(I)c1I,FBOXJCIILFBYDM-GJZGRUSLSA-N
rxn:1:49691:22862,CCCc1nn(-c2cncc(-c3cn(C4CCOC4=O)nn3)c2)c(I)c1I,LORGCPNIFIGLMT-UHFFFAOYSA-N
rxn:1:62246:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4C(O)O[C@@H](C)[C@@H](O)[C@H]4O)nn3)c2)c(I)c1I,OOUWAVRGVRJJMV-OSVSRCARSA-N
rxn:1:65627:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4CNOC4)nn3)c2)c(I)c1I,ZBJZEZPMKMBDQB-LBPRGKRZSA-N
rxn:1:61933:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4C(O)O[C@H](CO)[C@H](O)[C@@H]4O)nn3)c2)c(I)c1I,YMOBJKGKZFEEBQ-DDYAYOCQSA-N
rxn:1:60111:38316,O[C@@H]1CCC[C@H]1Cc1cn(I)nn1,AONAXIOJHIZXQB-POYBYMJQSA-N
rxn:1:42534:3402,Oc1c(F)cc(Cl)cc1C#CCn1cc(C2(O)CCC23CCCC3)nn1,ZIJCOWNMKMOXMK-UHFFFAOYSA-N
rxn:1:48797:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC(O)C(O)c4cnc(O)c(Cl)c4)nn3)cc21,YCJTZFTYGVRSIU-UHFFFAOYSA-N
rxn:1:47638:32306,O=c1[nH]ncc(-n2cc(Cn3nc(Cl)cc3I)nn2)c1Cl,HGIMPACOVJAVNF-UHFFFAOYSA-N
rxn:1:52345:38891,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cccc(Cl)c3Cl)nn2)cc1Cl,JMNFCMKUCDENQU-UHFFFAOYSA-N
rxn:1:45781:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC=Cc4cnc(Cl)nc4N)nn3)cc21,PYROFBOELCOLGN-UHFFFAOYSA-N
rxn:1:62688:28417,CC(I)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DCUBMWHJTCFPKT-UHFFFAOYSA-N
rxn:1:47230:2728,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)ccc1Cl,FYSOUVOMUICMHO-UHFFFAOYSA-N
rxn:1:62688:31542,N[C@H]1CCCC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,HXPRFRRAQYSPGS-KOLCDFICSA-N
rxn:1:47492:31489,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(Cl)ccc3I)nn2)cc1Cl,PSOAXBKUKYHXEQ-UHFFFAOYSA-N
rxn:1:47486:31526,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(I)cc(I)c3)nn2)c(Cl)c1Cl,IKWJUMFDOSKBDZ-UHFFFAOYSA-N
rxn:1:62688:7028,OCC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)CC(F)(F)F,JVELIDBHQNGVCQ-UHFFFAOYSA-N
rxn:1:57509:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(O)c(Cl)c4)nn3)cc21,SMIKYXWUTLLMTB-UHFFFAOYSA-N
rxn:1:49482:15402,COc1cc(-c2cn(C3CCCC3OC(=O)Cl)nn2)ccc1-n1cc(I)cn1,ZMMWUNZKQNNPQR-UHFFFAOYSA-N
rxn:1:49433:1394,OC1(c2cn(C3(CI)CNC3)nn2)CSC1,YAZQTGKWCADPIY-UHFFFAOYSA-N
rxn:1:45460:6341,COc1ccc2nc(Cl)c(Cn3cc(C4(OC(=O)Cl)CCSC4)nn3)cc2c1,NNKUNEBKBAMDEB-UHFFFAOYSA-N
rxn:1:62688:11720,CC(C)(CN)Cc1cn(-c2cc(I)cc(I)c2I)nn1,ZFVBXNOYONNMAG-UHFFFAOYSA-N
rxn:1:64543:22753,COCCn1cc(-c2cncc(-n3nc(C4CCC4)c(I)c3Cl)c2)nn1,JTRUFCWDGGGDGA-UHFFFAOYSA-N
rxn:1:41116:22701,CCc1nn(-c2cncc(-c3cn(C4CCC4)nn3)c2)c(I)c1I,ALBXSKIRPSSNGP-UHFFFAOYSA-N
rxn:1:45646:25246,OC1(c2cn(Cc3cc4cc(I)ccc4nc3Cl)nn2)CCCCC1,JOFZZDOIQXOELH-UHFFFAOYSA-N
rxn:1:49433:39387,Clc1cnn(Cc2cn(C3(CI)CNC3)nn2)c1,MDMBUNFYSMAWLR-UHFFFAOYSA-N
rxn:1:61784:28871,NC(=O)CC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,PCWCUTVKDARVNP-UHFFFAOYSA-N
rxn:1:61784:28852,NCCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,PNBRLLGHSYXLCW-UHFFFAOYSA-N
rxn:1:61784:22448,CCc1cnn(Cc2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1N,ABEVJFHFBLZROQ-UHFFFAOYSA-N
rxn:1:61784:37739,CNC(=O)c1ccc(NCc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c(F)c1,HTLWOMWOLVXWSI-UHFFFAOYSA-N
rxn:1:61784:3096,NCCCCc1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,DUKMCPCTVBKWGL-UHFFFAOYSA-N
rxn:1:61784:28762,NCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,YRYTYVMHGBYJTJ-UHFFFAOYSA-N
rxn:1:61784:28854,NCCC1C(c2ccccc2-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1(F)F,ARZOXFCXNCUSQN-UHFFFAOYSA-N
rxn:1:61784:28812,NCCC1CC1c1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,LCSUPSDITTWHRE-UHFFFAOYSA-N
rxn:1:61784:28771,CNCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,MDIGZVUEIMEAKR-UHFFFAOYSA-N
rxn:1:61784:28831,NC(=O)CC1CC1c1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,AFLNMEDYACZCDI-UHFFFAOYSA-N
rxn:1:62565:37739,CNC(=O)c1ccc(NCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(F)c1,BXYOYHJUDXSMHG-UHFFFAOYSA-N
rxn:1:61784:18189,CC(C)c1cnn(-c2cccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1N,PYMMZEKOPSRUKW-UHFFFAOYSA-N
rxn:1:61784:4469,Ic1n[nH]c2ccc(-n3cc(-c4cccc(NCc5cnc[nH]5)c4)nn3)cc12,RAIGGSSKRVCQST-UHFFFAOYSA-N
rxn:1:61784:28767,CC(=O)NCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,HFMLVCCDRUGQHH-UHFFFAOYSA-N
rxn:1:62565:31978,CP(C)(=O)c1cc(F)c(NCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)cc1F,GAKZSISPBMNNJO-UHFFFAOYSA-N
rxn:1:61753:22859,CCCc1cc(I)n(-c2cncc(-c3cn(C4COCC4(F)F)nn3)c2)n1,RUZPQMHKMAVXET-UHFFFAOYSA-N
rxn:1:61784:32510,CNC(=O)c1ccc(NCc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c(Cl)c1,QEUVUGFNZQLUPK-UHFFFAOYSA-N
rxn:1:61784:39367,CNC(C)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KFUFMKLXQYOQLA-UHFFFAOYSA-N
rxn:1:46761:31811,CC(N)c1ccc(-c2cn(CCC=Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1Cl,LJZNXNNGGUWULG-UHFFFAOYSA-N
rxn:1:61784:12138,FC(F)(c1cccnc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,JEIDLPQTAZYTLO-UHFFFAOYSA-N
rxn:1:55948:22794,CC(C)Cc1nn(-c2cncc(-c3cn(CCI)nn3)c2)c(Cl)c1I,RTNAUQPGTKQHPY-UHFFFAOYSA-N
rxn:1:60111:23190,OCC1(Cc2cn(I)nn2)CC(F)(F)C1,AWXIFPRNTXDCBW-UHFFFAOYSA-N
rxn:1:61784:22321,COc1cnn(-c2cccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1N,NWAPGAJVXNKUDV-UHFFFAOYSA-N
rxn:1:61784:18194,Nc1c(C2CCC2)cnn1-c1cccc(OCc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,ARSAYFYFGZDAJO-UHFFFAOYSA-N
rxn:1:61592:22854,CCCc1nn(-c2cncc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)c(Cl)c1I,NYQWAKPDSUDEAY-LSDHHAIUSA-N
rxn:1:61784:7036,Ic1n[nH]c2ccc(-n3cc(C45COCC4C5)nn3)cc12,PJGDIGGPSIXAQK-UHFFFAOYSA-N
rxn:1:62555:3289,Clc1c[nH]c2nccc(-n3cc(COc4ccccc4I)nn3)c12,FCHVTJREIMLLGI-UHFFFAOYSA-N
rxn:1:62688:24354,O=C1NCC2(c3cn(-c4cc(I)cc(I)c4I)nn3)CCC12,MEVTXIFCGZQLNX-UHFFFAOYSA-N
rxn:1:61753:22834,FC1(F)COCC1n1cc(-c2cncc(-n3nc(C4CCCC4)c(I)c3Cl)c2)nn1,RORGJHRJFNAYDM-UHFFFAOYSA-N
rxn:1:62688:38524,NC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,YHGIZALDIHKUEQ-UHFFFAOYSA-N
rxn:1:56717:1188,OC(c1ccc(I)cc1)c1cn(CC2CC2c2c[nH]c3nc(Cl)nc(Cl)c23)nn1,WKTKTGUWBXTDHR-UHFFFAOYSA-N
rxn:1:61784:2437,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCCC1Cl,RXMVDROPPLNUCW-UHFFFAOYSA-N
rxn:1:43741:32494,C[C@H](N)c1ccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1Cl,IDZZOTXNGPUAEK-JTQLQIEISA-N
rxn:1:62588:2703,FC(F)(F)C1(c2cn(C3CCCC3I)nn2)CC1,YJDIEZFGMLCDCD-UHFFFAOYSA-N
rxn:1:61784:28814,NCCC1CC1c1ccccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,SRRVMSGPZSMILB-UHFFFAOYSA-N
rxn:1:62565:23,Ic1cncnc1NCc1cn(-c2ccnc3[nH]cc(I)c23)nn1,XIVWLAJGVOPLCP-UHFFFAOYSA-N
rxn:1:43586:23567,Nc1c(-c2cn(C3CCC3O)nn2)sc2c(I)cncc12,ZABRLTZQQQZLKY-UHFFFAOYSA-N
rxn:1:59847:23567,Nc1c(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)sc2c(I)cncc12,OEXFATQPLUSQOC-ZWNOBZJWSA-N
rxn:1:59251:39921,Cc1c(N)ccc(CCCCn2cc(-c3ccc(I)nn3)nn2)c1C,TXCACHRIOOFMKZ-UHFFFAOYSA-N
rxn:1:61784:22638,NCc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1I,RBSOEABVCQPXQK-UHFFFAOYSA-N
rxn:1:61784:3658,Ic1n[nH]c2ccc(-n3cc([I+]c4ccccc4)nn3)cc12,DKLUMELBFMNIIQ-UHFFFAOYSA-N
rxn:1:52409:23567,NC(=S)c1cccc(C2CC2CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1,ZMORKNHONNZTBT-UHFFFAOYSA-N
rxn:1:59239:39924,CNc1ccc(-c2cn(CCCCc3ccc(N)c(C)c3Cl)nn2)nn1,GPKATBHRRVJLHK-UHFFFAOYSA-N
rxn:1:61784:16790,CCc1c(C(=O)NC)cnn1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,QAOMEMSFDMTCMM-UHFFFAOYSA-N
rxn:1:61784:356,OC(c1ccoc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,RQCTWZIMAYSDGA-UHFFFAOYSA-N
rxn:1:62565:7086,N[C@@H]1CCCC[C@@H]1c1cn(-c2ccnc3[nH]cc(I)c23)nn1,HDNKBDLIEZAREP-GXSJLCMTSA-N
rxn:1:44511:23567,Nc1c(-c2cn(CC(O)CCl)nn2)sc2c(I)cncc12,XYNMNQYSWWMQGG-UHFFFAOYSA-N
rxn:1:61754:22733,O[C@H]1COC[C@@H]1n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,QMBOOAMJEAZABK-KBPBESRZSA-N
rxn:1:43741:4442,CC(C#N)Nc1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,OOJMZHIEAUWQLK-UHFFFAOYSA-N
rxn:1:48927:1674,Nc1ccc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c(F)c1F,PGPBJFWRYWMSEO-UHFFFAOYSA-N
rxn:1:61370:22802,CC(C)Cc1nn(-c2cncc(-c3cn(CC=O)nn3)c2)c(I)c1I,JOFPNKKZWXXNEO-UHFFFAOYSA-N
rxn:1:60181:22720,CC(C)c1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(I)c1Cl,QVVMPLUKWXWZLK-KBPBESRZSA-N
rxn:1:61784:344,Nc1ccc(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)cc1,MXUUOUNOXPAEKT-UHFFFAOYSA-N
rxn:1:59985:7755,CC1(c2cn([C@@H]3CC[C@H]3I)nn2)CCCN1,GLXFXBKPFYBXKY-RUZZIDMASA-N
rxn:1:62565:1363,O=CC1(Cc2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCCS1,UTLAGEHOENCNNV-UHFFFAOYSA-N
rxn:1:62688:2124,CC(C)C(CN)c1cn(-c2cc(I)cc(I)c2I)nn1,NTAOSTPQFMYGIQ-UHFFFAOYSA-N
rxn:1:59265:31821,N#Cc1ncc(-c2cn(CCCCc3cc(Cl)c(N)cc3Cl)nn2)cc1Cl,TVWDHUZKGNYHBJ-UHFFFAOYSA-N
rxn:1:41907:8611,COC(=O)C(O)(c1cn(-c2ccc(I)cc2Cl)nn1)C(F)(F)F,UZSJONKYOXETMI-UHFFFAOYSA-N
rxn:1:61784:17558,Cc1cc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)nn1C(C)C(C)C,WTHZMQVOBXIAJG-UHFFFAOYSA-N
rxn:1:62565:8531,CC1C[N+](C)(C)C(C)CC1(O)c1cn(-c2ccnc3[nH]cc(I)c23)nn1,AIHLWPQLDOAKNL-UHFFFAOYSA-N
rxn:1:62565:31280,F[C@H]1CN2CCC[C@]2(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)C1,LDXCNYIZENXSEI-QLJPJBMISA-N
rxn:1:62565:32036,F[C@H]1CN2CCC[C@@]2(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)C1,LDXCNYIZENXSEI-HWPZZCPQSA-N
rxn:1:61784:28764,NCC1C(c2ccccc2-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1(F)F,KICLLJLEERRFDJ-UHFFFAOYSA-N
rxn:1:49432:24034,OC(c1cn(C2(CI)CCNC2)nn1)C(F)(F)F,ARGUQNOMKASYDR-UHFFFAOYSA-N
rxn:1:62688:16790,CCc1c(C(=O)NC)cnn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,QFBXRRZYLRAWPV-UHFFFAOYSA-N
rxn:1:61592:23568,Nc1c(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)sc2c(Cl)cncc12,FTBLYLTVYZMYMQ-VHSXEESVSA-N
rxn:1:61784:75,NC1(C(=O)O)CC1c1ccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)cc1,YNEXFZHBVGFPHG-UHFFFAOYSA-N
rxn:1:62688:2128,O=C(CCc1cn(-c2cc(I)cc(I)c2I)nn1)CC1CNC1,JQQPOWWPVHMQAI-UHFFFAOYSA-N
rxn:1:62565:3209,CC1CCC(C)C(O)(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)C1,VOTXFORCRTWWJQ-UHFFFAOYSA-N
rxn:1:62688:13968,CC(C)(C)CC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,HRUBQIKFSLWZRR-UHFFFAOYSA-N
rxn:1:61784:38583,COC(=O)C(C)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,NFBSNZRKZIRIHW-UHFFFAOYSA-N
rxn:1:43741:31500,C[C@@H](N)c1ccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1Cl,IDZZOTXNGPUAEK-SNVBAGLBSA-N
rxn:1:49433:5997,ICC1(n2cc(Cn3ccc(I)n3)nn2)CNC1,JYCHLLTXOUQRFB-UHFFFAOYSA-N
rxn:1:44748:6339,COC(=O)c1sc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)c(Cl)c1O,PQUFDKKUFZXIIV-UHFFFAOYSA-N
rxn:1:59985:22701,CCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(I)c1I,WNPORKUMCURUHZ-BXUZGUMPSA-N
rxn:1:43719:23811,Clc1ccc(-n2cc(C3(n4cncn4)CCSCC3)nn2)cc1I,YOYHTDVBHLDERH-UHFFFAOYSA-N
rxn:1:61784:38572,O=c1[nH][nH]c(=O)n1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,ILTFOAZRMHBZDB-UHFFFAOYSA-N
rxn:1:61784:2359,CC1CCCCC1(O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,BGLBNQBIIJVZBL-UHFFFAOYSA-N
rxn:3:54545:39010:133847,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5CC5)c(C)c4)C3(F)F)nn2)n1,DWTCSYHHLKVJSW-UHFFFAOYSA-N
rxn:3:54545:39010:135035,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,FDTUPPUADNNEMO-UHFFFAOYSA-N
rxn:3:54545:39010:100092,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C56CC6)c(C)c4)C3(F)F)nn2)n1,ORANKYGFSDQQQS-UHFFFAOYSA-N
rxn:3:54545:39010:66069,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC56CC6)c(C)c4)C3(F)F)nn2)n1,PMLKMMWXMWSFMB-UHFFFAOYSA-N
rxn:3:54545:39010:71719,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5C(C)(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,LRPKSLRKPHFVID-UHFFFAOYSA-N
rxn:3:59937:6364:88863,O=C(Nc1cc(=O)c2ccccc2s1)C12CCC(n3cc(-c4ncnc5ccccc45)nn3)C1C2,FORGFKBLVSMGJG-UHFFFAOYSA-N
rxn:3:54545:39010:88641,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)OC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,YZHDHGQOFBGMJV-UHFFFAOYSA-N
rxn:3:59937:430:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6cnccc56)nn4)C2C3)cc1C(C)C,IYXLBSTWMBLCAC-UHFFFAOYSA-N
rxn:3:59937:7698:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6c5ccn6C)nn4)C2C3)cc1C(C)C,GZSQTVGWJADXNQ-UHFFFAOYSA-N
rxn:3:54545:39010:122582,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC56CC6(F)F)c(C)c4)C3(F)F)nn2)n1,MSARFZVPRKQHMX-UHFFFAOYSA-N
rxn:3:59937:16924:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC5CC5)nn4)C2C3)ccc1C,KINXVGPYYIUINR-UHFFFAOYSA-N
rxn:3:54545:39010:137071,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5C(C)(C)C5(F)F)c(C)c4)C3(F)F)nn2)n1,ZMTPTJGPANTUMO-UHFFFAOYSA-N
rxn:3:59969:27782:100526,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C)c(C7CC7)c6)C[C@@H]45)nn3)c2c1,QALGETZDDSGSTL-WBWMCNGVSA-N
rxn:3:61930:1305:140832,CSCC[C@H](C(=O)NC(C)c1cc2ccccc2s1)n1cc(-c2cc(C)ns2)nn1,PZRWPYMTDWOIRQ-FBMWCMRBSA-N
rxn:3:59937:27782:97941,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6ccc7c(C)csc7c6)CC45)nn3)c2c1,GXQWYJYBUTXLNZ-UHFFFAOYSA-N
rxn:3:61930:1305:142138,CSCC[C@H](C(=O)NC1CC2CCOC21)n1cc(-c2cc(C)ns2)nn1,JJRHKCOHDQOKKU-VTUJEPCUSA-N
rxn:3:59937:6137:68997,CCn1ncc(-c2cn(C3CCC4(C(=O)Nc5cc6c(s5)CCCC6C)CC34)nn2)c1C1CC1,ZRGXRNNALMHLFP-UHFFFAOYSA-N
rxn:3:59937:14049:68997,Cc1cccc(-c2cncc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCCC7C)CC45)nn3)c2)c1,CHLQHPJSODFKQP-UHFFFAOYSA-N
rxn:3:59969:27782:87956,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C7CC7)c(C7CC7)c6)C[C@@H]45)nn3)c2c1,DSZDNXVFKYGTDR-LBGGBARHSA-N
rxn:3:59969:28567:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(CN6CCCC6)c5)nn4)[C@@H]2C3)ccc1C,DYFWJAFNDUOUKP-RELGLDOUSA-N
rxn:3:54545:39010:125053,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5(C)CC5(F)F)c(C)c4)C3(F)F)nn2)n1,GJVDGQTZLSNWKT-UHFFFAOYSA-N
rxn:3:54545:39010:69875,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)n1,GCJLOIIWYIPVHR-UHFFFAOYSA-N
rxn:3:59937:6387:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5nc(C)ns5)nn4)C2C3)ccc1C,IZNARUIVYNTXLU-UHFFFAOYSA-N
rxn:3:59937:5864:137874,CC(ONC(=O)C12CCC(n3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C1C2)C1CC1,HLHSKXCXXQCANP-UHFFFAOYSA-N
rxn:3:54545:39010:76043,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CCCCC56CCC6)c(C)c4)C3(F)F)nn2)n1,IUOGIDQZZPJGQC-UHFFFAOYSA-N
rxn:3:54545:39010:113246,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(F)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,ZQLCCWRPETXEIL-UHFFFAOYSA-N
rxn:3:59937:37476:68997,Cc1cc(-c2cncc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCCC7C)CC45)nn3)c2)c(C)s1,IZIHHGZYWYNCQX-UHFFFAOYSA-N
rxn:3:54545:39010:134878,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C5CC5)c(C)c4)C3(F)F)nn2)n1,SCLKJMYQQBWDJF-UHFFFAOYSA-N
rxn:3:54545:39010:69550,CSC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C)C(C)(C)C,JCXPDHCYPIBIJZ-UHFFFAOYSA-N
rxn:3:59937:5864:78158,Cc1cc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)sc1C,MLICGCYFDXZTFD-UHFFFAOYSA-N
rxn:3:59937:31235:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5c(C)nn(C)c5C(F)F)nn4)C2C3)ccc1C,SKDYMLKLQVSWQU-UHFFFAOYSA-N
rxn:3:54545:39010:104179,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CC(C(C)(C)C)(C5)C6)c(C)c4)C3(F)F)nn2)n1,ITTGBSKMBZADQW-UHFFFAOYSA-N
rxn:3:54545:39010:80420,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,GIIQUPWTLUCQRR-UHFFFAOYSA-N
rxn:3:59937:430:134343,O=C(Nc1cc2c(s1)CCC2)C12CCC(n3cc(-c4ncnc5cnccc45)nn3)C1C2,WMXBZBIVAIPYFC-UHFFFAOYSA-N
rxn:3:54545:39010:140779,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C56CCC6)c(C)c4)C3(F)F)nn2)n1,AWHUOPCIRUAHIS-UHFFFAOYSA-N
rxn:3:54545:39010:120650,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5CC(C)(C)CC5(C)C)c(C)c4)C3(F)F)nn2)n1,UNBLVAWIWBOTJU-UTCTYZAISA-N
rxn:3:54545:39010:116032,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCC(F)(F)C5)c(C)c4)C3(F)F)nn2)n1,HRQAAQFIJPRDNY-UHFFFAOYSA-N
rxn:3:54545:39010:98012,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5(C)CCCC5)c(C)c4)C3(F)F)nn2)n1,NIBRFKNZEWYAQQ-UHFFFAOYSA-N
rxn:3:59937:32025:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)ccc1C,RACKGCPHLRJPOX-UHFFFAOYSA-N
rxn:3:61930:1305:86076,CSCC[C@H](C(=O)NCC1(C)CC(C)(C)CC(F)(F)C1)n1cc(-c2cc(C)ns2)nn1,KQNYBSVIXLPETO-QRIPLOBPSA-N
rxn:3:59937:7654:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc1C(C)C,XQAUAOLMTWSWBX-UHFFFAOYSA-N
rxn:3:43458:1305:67249,CCOCC(C(=O)NC(C)(C)c1ccco1)n1cc(-c2cc(C)ns2)nn1,BSOYXGXOPWWHRN-UHFFFAOYSA-N
rxn:3:54545:38195:77354,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5C[C@H]5C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,TWQCXTGPDKFEEB-GQLBNEHISA-N
rxn:3:54545:464:140179,Cc1cc(C2C(CCn3cc(-c4ncnc5c4ncn5C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,BSVVAUGBXAPESL-UHFFFAOYSA-N
rxn:3:54545:6441:140179,Cc1cc(C2C(CCn3cc(-c4ccc(-c5cncn5C)s4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,PGGORRLGPSHHBR-UHFFFAOYSA-N
rxn:3:54545:6147:77354,CCCc1c(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5C[C@H]5C(C)(C)C)c(C)c4)C3(F)F)nn2)cnn1C,OTUAVNWXTHRUHX-YQORSWRPSA-N
rxn:3:54545:427:69450,Cc1cc(C2C(CCn3cc(-c4ncnc5nccnc45)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,YIEDORHWPSYQBN-UHFFFAOYSA-N
rxn:3:54545:6373:86939,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n2ncnc2n1,ASSZWHMKURDRBR-UHFFFAOYSA-N
rxn:3:54545:2530:86939,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,NDCOUGNHAQIYGA-UHFFFAOYSA-N
rxn:3:54545:411:72859,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC4(C(C)(F)F)CC4)c(C)c3)C2(F)F)nn1,IHVDJMNOHHTJBB-UHFFFAOYSA-N
rxn:3:61930:1305:92507,CSCC[C@H](C(=O)NCC(C)(C(C)C)C(C)C)n1cc(-c2cc(C)ns2)nn1,WLXQWKJQYLWQPA-QGZVFWFLSA-N
rxn:3:54545:1305:73114,CSC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)cc2C)CCCCC1,FXZJBSDYIOEXMP-UHFFFAOYSA-N
rxn:3:54545:31491:78705,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)N[C@@H]1CCC(C)(C)C1,MZPGBICHLGEBQY-TWEIKEKHSA-N
rxn:3:54545:1305:124335,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(c6cccs6)CCCC5C)c(C)c4)C3(F)F)nn2)sn1,PUSVXAMKOBAVSE-UHFFFAOYSA-N
rxn:3:54545:1305:70366,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5CCCC[C@@H]5C)c(C)c4)C3(F)F)nn2)sn1,PMAVPXUDCCWITD-DSGSZHPPSA-N
rxn:3:54545:1305:66627,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(F)(F)CCC5(C)C)c(C)c4)C3(F)F)nn2)sn1,JBOXABQQHMLEKR-UHFFFAOYSA-N
rxn:3:54545:1305:68921,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NOC5CCC6CCC65)c(C)c4)C3(F)F)nn2)sn1,AKGKCRCTTBVREX-UHFFFAOYSA-N
rxn:3:54545:5559:140179,Cc1cc(C2C(CCn3cc(-c4cnn(CC5CCC5)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,CTLBPKGJTSYHNF-UHFFFAOYSA-N
rxn:3:54545:1305:67889,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CC(C(C)(C)C)C5)c(C)c4)C3(F)F)nn2)sn1,RQIOPJKPHNSVGU-UHFFFAOYSA-N
rxn:3:61930:32082:70651,CSCC[C@H](C(=O)NC(C)(C)c1ccsc1)n1cc(-c2cnn(C)n2)nn1,JFFLWBYSDQYNHH-OAHLLOKOSA-N
rxn:3:62479:6425:93475,CC(C)C(C(=O)Nc1cc2c(s1)CCCC2)n1cc(-c2ccc(-c3ccnn3C)s2)nn1,SOOLLSJCHHDXHD-UHFFFAOYSA-N
rxn:3:53843:6387:69965,Cc1nsc(-c2cn(CCC3C(c4nc(C(=O)NC5(c6ccco6)CC5)cs4)C3(F)F)nn2)n1,MMXKLFVMABOVGE-UHFFFAOYSA-N
rxn:3:49499:27782:133958,Cc1ccc2ncnc(-c3cn(C[C@H]4C[C@H](C(=O)Nc5scc6c5CCCC6)C4)nn3)c2c1,OQLZESMIENHBEY-SAABIXHNSA-N
rxn:3:59937:6428:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ccc(-c6cnn(C)c6)s5)nn4)C2C3)cc1CC,YHOXTKZXTRPUCH-UHFFFAOYSA-N
rxn:3:59969:31256:93475,Cc1ccc(-c2cn([C@@H]3C[C@@]4(C(=O)Nc5cc6c(s5)CCCC6)C[C@@H]34)nn2)cc1C#N,GLZPLYSLJZVOFY-NRYAXDJKSA-N
rxn:3:62479:6428:68997,CC1CCCc2sc(NC(=O)C(C(C)C)n3cc(-c4ccc(-c5cnn(C)c5)s4)nn3)cc21,YKCGQZCBEAXYFH-UHFFFAOYSA-N
rxn:3:61929:31441:104428,COP(=S)(NC(=O)[C@@H](C)n1cc(-c2cccc3nsnc23)nn1)OC,LOQJEGDEJKWMTH-MRVPVSSYSA-N
rxn:3:59937:6384:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4ncnc5sccc45)nn3)C1C2,DVJLBIKTTPWBNH-UHFFFAOYSA-N
rxn:3:59937:27782:100928,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6csc(C7CC7)c6)CC45)nn3)c2c1,YJANBEGTUAEVSS-UHFFFAOYSA-N
rxn:3:59937:2875:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnccc5C(F)(F)F)nn4)C2C3)ccc1C,SFDZQIBUGDTGTC-UHFFFAOYSA-N
rxn:3:59969:32201:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(C(C)C)c5)nn4)[C@@H]2C3)ccc1C,COGUVVGMHTVLRU-PWWKTKHKSA-N
rxn:3:59937:32201:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)ccc1C,XWZTWJMATHJNHP-UHFFFAOYSA-N
rxn:3:59937:5864:110359,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)Nc6ccc(C7CCC7)s6)CC45)nn3)cc12,HOHOCEREXRBIPI-UHFFFAOYSA-N
rxn:3:59937:31491:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(F)c5C)nn4)C2C3)cc1C,NHRKJXRKNZGGIV-UHFFFAOYSA-N
rxn:3:59937:5864:84402,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)cc1C,BWJWTNDSCSUKSO-UHFFFAOYSA-N
rxn:3:59937:32254:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)ccc1C,ZHBKKTGRAVPYFP-UHFFFAOYSA-N
rxn:3:59937:27782:129785,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6csc(C(C)(C)C)c6)CC45)nn3)c2c1,XLEFWZDZIHIYBS-UHFFFAOYSA-N
rxn:3:61918:1305:140832,CSCC[C@@H](C(=O)NC(C)c1cc2ccccc2s1)n1cc(-c2cc(C)ns2)nn1,PZRWPYMTDWOIRQ-JRZJBTRGSA-N
rxn:3:59969:27782:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccc(C)cc56)nn4)[C@@H]2C3)cc1CC,WSYCNEZUQOPXOC-OSADXMDESA-N
rxn:3:59937:38534:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5c6c(nn5C)CCCC6)nn4)C2C3)cc1C,RHUDXOWUBHQQIQ-UHFFFAOYSA-N
rxn:3:59937:27782:114205,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCOC7)CC45)nn3)c2c1,WPULCGOLJGTTAM-UHFFFAOYSA-N
rxn:3:59937:27782:77967,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6ccc7c(c6)SCC7)CC45)nn3)c2c1,PGLMSAMTTPRUFQ-UHFFFAOYSA-N
rxn:3:59937:31649:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)ccc1C,KORMWKFEMRMDGZ-UHFFFAOYSA-N
rxn:3:59937:6384:134343,O=C(Nc1cc2c(s1)CCC2)C12CCC(n3cc(-c4ncnc5sccc45)nn3)C1C2,VGMWHPLVQLSNDO-UHFFFAOYSA-N
rxn:3:59937:6377:93475,Cc1ncnc(-c2cn(C3CCC4(C(=O)Nc5cc6c(s5)CCCC6)CC34)nn2)c1C,RQVSHWQHFNSHRB-UHFFFAOYSA-N
rxn:3:54545:1305:137874,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NOC(C)C5CC5)c(C)c4)C3(F)F)nn2)sn1,XPRMCGFORMYXPI-UHFFFAOYSA-N
rxn:3:61918:1305:91943,CSCC[C@@H](C(=O)N[C@H]1CCOC[C@H]1F)n1cc(-c2cc(C)ns2)nn1,MUXVQAZHHHTJTI-DYEKYZERSA-N
rxn:3:61918:1305:102725,COCC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)COC1,FVBXHCPZLMXICN-AWEZNQCLSA-N
rxn:3:61918:1305:82907,CSCC[C@@H](C(=O)Nc1cc(C(C)C)cs1)n1cc(-c2cc(C)ns2)nn1,LZSFFVYLXFNRCE-HNNXBMFYSA-N
rxn:3:52876:5439:86939,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,ARGHGBKMXARIQA-UHFFFAOYSA-N
rxn:3:52876:5439:140179,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC(C)C(C)(C)C,ZXKXFGJBESCWBR-UHFFFAOYSA-N
rxn:3:52876:7694:140179,Cc1cnc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)nn2)n1,AGJIQMWGUGUAFO-UHFFFAOYSA-N
rxn:3:59937:39372:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)c(C)s5)nn4)C2C3)cc1CC,IVIWYJMXAMPJLY-UHFFFAOYSA-N
rxn:3:52876:38195:140179,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)nn2)c1,DSAFHHZUASIJEY-UHFFFAOYSA-N
rxn:3:59969:31649:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccn6cncc56)nn4)[C@@H]2C3)ccc1C,KMHBGVHTKCIIES-LEEZEASISA-N
rxn:3:52491:32379:69450,Cc1cncc(-c2cn(CCC3CC3c3ccnc(C(=O)NC4CC4(C)C4(C)CC4)c3)nn2)c1F,NBGLEGCXQSIDSX-UHFFFAOYSA-N
rxn:3:61918:6387:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2nc(C)ns2)nn1)OC,FOZMGEXBUZGYEN-JTQLQIEISA-N
rxn:3:59969:14045:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(-c6cccs6)c5)nn4)[C@@H]2C3)ccc1C,NCTIGABEDJTHOV-SYVJQLTCSA-N
rxn:3:61930:1305:74562,CCC(NC(=O)[C@@H](CCSC)n1cc(-c2cc(C)ns2)nn1)OC,USGWKUMSRNTMHW-PUODRLBUSA-N
rxn:3:61930:6387:140038,CSCC[C@H](C(=O)NC1(Cc2ccco2)CC1)n1cc(-c2nc(C)ns2)nn1,RJMMQXJVVNAQHR-OAHLLOKOSA-N
rxn:3:61918:6387:124325,CSCC[C@@H](C(=O)NC1(Cc2cccs2)CC1)n1cc(-c2nc(C)ns2)nn1,ONFGCHDQVZZYAQ-HNNXBMFYSA-N
rxn:3:61918:6387:93545,CSCC[C@@H](C(=O)NC1CC2(CSC2)C1)n1cc(-c2nc(C)ns2)nn1,QQZSIVXHSOACNS-ZDUSSCGKSA-N
rxn:3:59969:32025:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccn6cnc(F)c56)nn4)[C@@H]2C3)ccc1C,JMNOOWSGJCTIOS-NRYAXDJKSA-N
rxn:3:61930:1305:77858,CSCC[C@H](C(=O)NC1CC2(CCO2)C1)n1cc(-c2cc(C)ns2)nn1,IXEDZMKVHKQRRY-KDJCLPLCSA-N
rxn:3:52876:1305:113246,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(F)(F)C(C)(C)C)c(C)c3)nn2)sn1,OOYFCQVOJHSVHR-UHFFFAOYSA-N
rxn:3:54545:1890:67547,CSc1nccc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,PSDINNVWIHXIHI-UHFFFAOYSA-N
rxn:3:52876:1305:111000,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C5CCCC5)CCC4)c(C)c3)nn2)sn1,IAPBRDXELABRMP-UHFFFAOYSA-N
rxn:3:54615:6385:86939,Cc1nccc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,XQBWCZGLDMQZNA-UHFFFAOYSA-N
rxn:3:52876:1305:140779,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)C45CCC5)c(C)c3)nn2)sn1,XTRXQHWVAYDRAU-UHFFFAOYSA-N
rxn:3:54545:5439:110940,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NC1(C2(C)CCCC2)CC1,YTQYURSELUOHOD-UHFFFAOYSA-N
rxn:3:54545:39010:102751,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,NHKAGNQXLWKEGT-UHFFFAOYSA-N
rxn:3:54545:38195:91725,CCOC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)c4)nn3)C2(F)F)cc1C)C(C)(C)C,QHCSVHSCPBGHAT-UHFFFAOYSA-N
rxn:3:52876:1305:97183,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC5CCC(C)(C4)C5(C)C)c(C)c3)nn2)sn1,QTPZICYGRQPNJC-UHFFFAOYSA-N
rxn:3:54545:39010:97665,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(F)F)c(C)c4)C3(F)F)nn2)n1,SDRUJDIIKKUOJP-UHFFFAOYSA-N
rxn:3:54518:1305:74679,Cc1cc(-c2cn(CCC3C(c4cc(C(=O)NCCCC(C)(C)C(C)(C)C)c(F)cn4)C3(F)F)nn2)sn1,WEXIYUUUOYQFOG-UHFFFAOYSA-N
rxn:3:54615:17:86939,Cc1cc(C2C(CCn3cc(-c4cncc(C(F)F)c4)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,BXGDHYGRNZWYIW-UHFFFAOYSA-N
rxn:3:61918:5439:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2csnc2C)nn1)OC,AXTHARLXIBRUMT-LBPRGKRZSA-N
rxn:3:54545:1305:67547,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,RTDZNDFBXFRBRZ-UHFFFAOYSA-N
rxn:3:54545:6149:67547,CCc1c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)cnn1C,IOODYTMXQJVSNO-UHFFFAOYSA-N
rxn:3:61918:31765:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2csc(C#N)c2)nn1)OC,KWAFWZSTZIMSQS-ZDUSSCGKSA-N
rxn:3:54545:38811:86939,Cc1cc(C2C(CCn3cc(-c4c(C)nc5cccnn45)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,GLADXFKPNBSPPX-UHFFFAOYSA-N
rxn:3:52876:1305:67547,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)sn1,RQVXBDIMTWVETC-UHFFFAOYSA-N
rxn:3:52876:1305:117595,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CCCC(F)(F)CC4)c(C)c3)nn2)sn1,FATNHLGDMKFHOW-UHFFFAOYSA-N
rxn:3:43458:1305:81991,CCOCC(C(=O)NC1CCCCCC1F)n1cc(-c2cc(C)ns2)nn1,JIQOZJXDVSBWQI-UHFFFAOYSA-N
rxn:3:53630:1305:74679,Cc1cc(-c2cn(CCC3C(c4csc(C(=O)NCCCC(C)(C)C(C)(C)C)c4)C3(F)F)nn2)sn1,COWGWQYXWRZLEB-UHFFFAOYSA-N
rxn:3:54545:39010:91725,CCOC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C)C(C)(C)C,FSPSLMLXZAGMSF-UHFFFAOYSA-N
rxn:3:52876:1305:122364,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCC(C)(C4)C5(C)C)c(C)c3)nn2)sn1,ICKJQDXMKSEJEI-UHFFFAOYSA-N
rxn:3:59937:7655:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,RMACVYKTEKEPBB-UHFFFAOYSA-N
rxn:3:59937:7692:93475,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCCC7)CC45)nn3)ncnc2s1,QVNCACBIIWWCTP-UHFFFAOYSA-N
rxn:3:59937:5864:68255,CC(C)c1ccc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)s1,XEGMAFIFMAYHLX-UHFFFAOYSA-N
rxn:3:43458:1305:124325,CCOCC(C(=O)NC1(Cc2cccs2)CC1)n1cc(-c2cc(C)ns2)nn1,CRHARJOKQBCQGC-UHFFFAOYSA-N
rxn:3:54545:39010:71082,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC5(F)F)c(C)c4)C3(F)F)nn2)n1,IUXWQUXOSJJKED-UHFFFAOYSA-N
rxn:3:59937:5864:133958,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)Nc6scc7c6CCCC7)CC45)nn3)cc12,FICWQHGZQJEQQK-UHFFFAOYSA-N
rxn:3:54545:39010:71573,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C(C)C)c(C)c4)C3(F)F)nn2)n1,ARXFYAUUFLLHHV-UHFFFAOYSA-N
rxn:3:59937:5864:75945,Cc1sc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)c(C)c1C,RBYFLIZSDINBPO-UHFFFAOYSA-N
rxn:3:59937:7654:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4ncnc5ccsc45)nn3)C1C2,JXUZVLZRDVTEMZ-UHFFFAOYSA-N
rxn:3:54545:39010:121407,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)n1,BZGGGEYRBUGOKF-UHFFFAOYSA-N
rxn:3:59937:5864:82907,CC(C)c1csc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)c1,OKMFWFLJGDAPHU-UHFFFAOYSA-N
rxn:3:54545:39010:116691,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CC5(C)C)c(C)c4)C3(F)F)nn2)n1,FLZBFXKJIKPJRB-UHFFFAOYSA-N
rxn:3:54545:39010:102960,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC5)c(C)c4)C3(F)F)nn2)n1,HCVSIUBUCNVJQR-UHFFFAOYSA-N
rxn:3:59937:5864:114205,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCOC7)CC45)nn3)cc12,MWCAAYAOHXMILV-UHFFFAOYSA-N
rxn:3:59937:6359:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4ncnc5ccc(F)cc45)nn3)C1C2,PYXMCVXHNHRTCL-UHFFFAOYSA-N
rxn:3:59937:5864:95017,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)Nc6ccc(C7CC7)s6)CC45)nn3)cc12,FCQGIJYTEJZQCH-UHFFFAOYSA-N
rxn:3:54545:39010:70300,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5(C)CC5)c(C)c4)C3(F)F)nn2)n1,VHVQTJXTTCMDSL-UHFFFAOYSA-N
rxn:3:59937:5864:101193,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)Nc6scc7c6CCC7)CC45)nn3)cc12,RKLASCNVYCWDSC-UHFFFAOYSA-N
rxn:3:59937:3654:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4ncnc5sc(-c6ccccc6)cc45)nn3)C1C2,GGGHJXSKMUKACO-UHFFFAOYSA-N
rxn:3:54545:39010:72859,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)(F)F)CC5)c(C)c4)C3(F)F)nn2)n1,YFTSTJDOHPDTLB-UHFFFAOYSA-N
rxn:3:54545:38195:67547,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,DWGFFEVBVWSPFS-UHFFFAOYSA-N
rxn:3:54545:39010:77123,CCC(C)(C)CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C,RPPIJICVNNJOFL-UHFFFAOYSA-N
rxn:3:59937:5864:90909,CCc1csc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)c1,BPTPHRCMXKPICT-UHFFFAOYSA-N
rxn:3:54545:39010:77134,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5CC6CC[C@]5(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,ZTXRKOHNRLESIN-FVFYMADZSA-N
rxn:3:59937:7654:134343,O=C(Nc1cc2c(s1)CCC2)C12CCC(n3cc(-c4ncnc5ccsc45)nn3)C1C2,PDJUBPPGPOOFRK-UHFFFAOYSA-N
rxn:3:59937:2529:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnc(F)cc5C)nn4)C2C3)ccc1C,DYMDHCWWLLAVPJ-UHFFFAOYSA-N
rxn:3:59969:27782:101464,COc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccc(C)cc56)nn4)[C@@H]2C3)ccc1C1CC1,TUFOJQPPHSPHKP-OSADXMDESA-N
rxn:3:61918:1305:142138,CSCC[C@@H](C(=O)NC1CC2CCOC21)n1cc(-c2cc(C)ns2)nn1,JJRHKCOHDQOKKU-VWVFYJPSSA-N
rxn:3:59937:27942:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnccc5N(C)C)nn4)C2C3)ccc1C,DYINBYJNJICBTD-UHFFFAOYSA-N
rxn:3:54545:39010:121405,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)(C)C)CCCO5)c(C)c4)C3(F)F)nn2)n1,CDWDUKFSAIDDPJ-UHFFFAOYSA-N
rxn:3:54545:39010:80820,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC56CCC6)c(C)c4)C3(F)F)nn2)n1,ZLXWCKZATLTQGZ-UHFFFAOYSA-N
rxn:3:61918:1305:133696,CSCC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cc(C)ns2)nn1,ZIUYFXCAYLSYNN-FMKPAKJESA-N
rxn:3:59969:32254:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(N(C)C)c5)nn4)[C@@H]2C3)ccc1C,HUGCIQHORJHECP-FJIJXJHWSA-N
rxn:3:61930:1305:112106,CSCC[C@H](C(=O)NC1(CCc2ccccc2)CC1)n1cc(-c2cc(C)ns2)nn1,SQRDMGGZJXXAKU-LJQANCHMSA-N
rxn:3:54545:39010:96578,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCC(C)(C)CC5)c(C)c4)C3(F)F)nn2)n1,NHGMBQWBISBMFU-UHFFFAOYSA-N
rxn:3:61930:1305:91943,CSCC[C@H](C(=O)N[C@H]1CCOC[C@H]1F)n1cc(-c2cc(C)ns2)nn1,MUXVQAZHHHTJTI-MBNYWOFBSA-N
rxn:3:59937:5864:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)ccc1C,QZEFOZHRVROQBW-UHFFFAOYSA-N
rxn:3:61930:1305:133207,CSCC[C@H](C(=O)NC1(c2ccc(SC)cc2)CC1)n1cc(-c2cc(C)ns2)nn1,VLUMMBHQDXGSBT-GOSISDBHSA-N
rxn:3:61930:1305:100927,CSCC[C@H](C(=O)N[C@@H]1COC[C@H]1SC)n1cc(-c2cc(C)ns2)nn1,IVDXWWGDOHUIJS-UMVBOHGHSA-N
rxn:3:59937:5864:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)cc1C,IEIMFDCZRZQXCF-UHFFFAOYSA-N
rxn:3:59937:30489:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)ccc1C,KXCPAYVKNXCISM-UHFFFAOYSA-N
rxn:3:52876:1305:86939,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)nn2)sn1,XNVVKBDHDCPQMW-UHFFFAOYSA-N
rxn:3:54615:39010:86939,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,YUDGPMVOJATEPE-UHFFFAOYSA-N
rxn:3:52876:1305:140179,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)nn2)sn1,IWDYWEJKRCCVSI-UHFFFAOYSA-N
rxn:3:54545:30489:86939,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4C4CC4)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,DVEZERPQRYSAMR-UHFFFAOYSA-N
rxn:3:52876:39010:69450,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC4(C)C4(C)CC4)c(C)c3)nn2)n1,DCVHUUXAORJEPR-UHFFFAOYSA-N
rxn:3:59937:6137:137772,CCn1ncc(-c2cn(C3CCC4(C(=O)Nc5ccc(C6CC6)c(C)c5)CC34)nn2)c1C1CC1,YDKGBNGVEGWAKL-UHFFFAOYSA-N
rxn:3:54615:179:86939,Cc1cnc(F)c(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,XZNCNRIGBCOFLU-UHFFFAOYSA-N
rxn:3:52876:1305:69450,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC4(C)C4(C)CC4)c(C)c3)nn2)sn1,MVGUNSYYYLWZQX-UHFFFAOYSA-N
rxn:3:43458:1305:70651,CCOCC(C(=O)NC(C)(C)c1ccsc1)n1cc(-c2cc(C)ns2)nn1,DNRWOXPGIHNCEX-UHFFFAOYSA-N
rxn:3:54545:30489:67547,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4C4CC4)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,ASOMUAWPJPBHBJ-UHFFFAOYSA-N
rxn:3:52876:1305:91344,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCCC4(C)C5CCC4(C)CC5)c(C)c3)nn2)sn1,OYAUYEUJANFWOW-UHFFFAOYSA-N
rxn:3:52876:1305:96152,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(C)C(F)(F)C(C)(C)C)c(C)c3)nn2)sn1,UDVIXCRBHNXGOA-UHFFFAOYSA-N
rxn:3:54545:7654:67547,Cc1cc(C2C(CCn3cc(-c4ncnc5ccsc45)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,UVZIWBXHZSSDNS-UHFFFAOYSA-N
rxn:3:49156:1305:105737,COCC(C(=O)NC1CCCCCCC1(F)F)n1cc(-c2cc(C)ns2)nn1,KWXHQYMTIUHIKH-UHFFFAOYSA-N
rxn:3:52876:32379:140179,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)cnc1C(=O)NCC(C)C(C)(C)C,UBLRPDZRTMMWNU-UHFFFAOYSA-N
rxn:3:54545:39010:105789,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,GUJOBDHARKASSS-UHFFFAOYSA-N
rxn:3:54545:39010:113520,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)(F)F)CCC5)c(C)c4)C3(F)F)nn2)n1,OYYBUTDMGVAZQU-UHFFFAOYSA-N
rxn:3:54545:39010:67547,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,WDNPEOCGYYDQFD-UHFFFAOYSA-N
rxn:3:59937:7692:134343,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCC7)CC45)nn3)ncnc2s1,MXPRJHOPUHMYPV-UHFFFAOYSA-N
rxn:3:54545:39010:93764,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,DFPWWVHKFOHLOU-UHFFFAOYSA-N
rxn:3:54545:39010:67656,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)SC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,GYQUUPJQQBJCAO-UHFFFAOYSA-N
rxn:3:59937:30489:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1C(C)C,FUFWNQRPBFGPOP-UHFFFAOYSA-N
rxn:3:59937:413:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)cc1C(C)C,RXUTZNBHHVKUAB-UHFFFAOYSA-N
rxn:3:54545:39010:129191,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,PBIMAIMUDPRIQW-UHFFFAOYSA-N
rxn:3:59937:31525:138803,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc(C)c(C(C)C)c4)CC23)nn1,LWUUUBPSMSKUJE-UHFFFAOYSA-N
rxn:3:59937:1306:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)ccnc5C)nn4)C2C3)cc1C(C)C,QCQCRIUABLUDPJ-UHFFFAOYSA-N
rxn:3:54545:1305:71573,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C(C)C)c(C)c4)C3(F)F)nn2)sn1,OQYRDQQVZCNVBL-UHFFFAOYSA-N
rxn:3:54545:39010:135052,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CCC(CC5(C)C)C6)c(C)c4)C3(F)F)nn2)n1,HANZNQMNJYTJFG-UHFFFAOYSA-N
rxn:3:54545:39010:86223,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCCCC5(C)C)c(C)c4)C3(F)F)nn2)n1,FLGDIWGJLDWEMR-UHFFFAOYSA-N
rxn:3:54545:39010:74932,CCC1(C)CC1NC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C,YRNYZVIQDUJPBK-UHFFFAOYSA-N
rxn:3:59937:7655:134343,O=C(Nc1cc2c(s1)CCC2)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,KTRZJNXTSDKABO-UHFFFAOYSA-N
rxn:3:54545:39010:111362,CCC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C)C(C)(C)C,DIBACFPGJOYBAX-UHFFFAOYSA-N
rxn:3:59969:6384:93475,O=C(Nc1cc2c(s1)CCCC2)[C@@]12C[C@@H](n3cc(-c4ncnc5sccc45)nn3)[C@@H]1C2,ZWIIXEGNQBLITN-PGKMIFDNSA-N
rxn:3:54545:39010:72661,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(F)(F)C5(C)C)c(C)c4)C3(F)F)nn2)n1,XIRGRVZBKDFACH-UHFFFAOYSA-N
rxn:3:54545:39010:80752,CCC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C)C(C)(F)F,VHXVQTNVAYIHCE-UHFFFAOYSA-N
rxn:3:54545:39010:96410,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5[C@@H]6CCCC[C@@H]65)c(C)c4)C3(F)F)nn2)n1,IHEWECQUUGEHNJ-UGLQILIQSA-N
rxn:3:54545:39010:81565,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,PLBRUXKNQZBBCW-UHFFFAOYSA-N
rxn:4:198797:222654,O=C(NC1CCCCC1)c1cc(-c2cc(F)c3ccnc(Cl)c3c2)ccc1Cl,DRUSJSUTHFPKDR-UHFFFAOYSA-N
rxn:4:197422:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(OC)c2cnc(Cl)cc12,NRTWFMBVNJKESH-UHFFFAOYSA-N
rxn:4:217356:225729,CCCCOc1ccc(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,AOWQAOPSIUWOFW-UHFFFAOYSA-N
rxn:4:210086:228918,N#Cc1nccc2c(Cl)cc(-c3cnccc3C(F)F)cc12,JMZMWQSTDDKLMF-UHFFFAOYSA-N
rxn:4:188744:223410,COc1cc(-c2c[nH]c3cnccc23)ccc1C=C[N+](=O)[O-],RWLZCYPENOLZCA-UHFFFAOYSA-N
rxn:4:202849:223346,COC(=O)c1cc(-c2ccc3c(c2)CNC3=O)c(C#N)[nH]1,FZIXVTXAJBFBCJ-UHFFFAOYSA-N
rxn:4:195312:226134,COc1cncc(-c2cc(C#N)cc(C3CC3)c2C)c1Cl,DXLKMMUBHYPRCP-UHFFFAOYSA-N
rxn:4:210271:222993,O=[N+]([O-])c1ccc(-c2cccc(N3CCCCC3O)c2)c2cnc(Cl)cc12,AMUQFWMDUNQNIN-UHFFFAOYSA-N
rxn:4:215440:226340,C[C@@H](N=[N+]=[N-])c1ccc(F)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1,CKGMCSFUZHXMHL-SNVBAGLBSA-N
rxn:4:210005:222654,N#Cc1nccc2ccc(-c3ccc(Cl)c(C(=O)NC4CCCCC4)c3)cc12,DUONAHUTGHMDAF-UHFFFAOYSA-N
rxn:4:220436:228421,COc1cc(Cl)cc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1F,IIQWARGADDNINS-UHFFFAOYSA-N
rxn:4:191894:226340,CCC(=O)c1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,IHPZJYJHFMZCFE-UHFFFAOYSA-N
rxn:4:188033:227077,CCC(C)c1ccc(-c2cc(C(=O)OC)oc2C#N)c(F)c1,IEOIYGCDKGQINQ-UHFFFAOYSA-N
rxn:4:210105:227795,O=[N+]([O-])c1c(F)ccc(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c1F,FTJPFMHVZYRVBG-UHFFFAOYSA-N
rxn:4:191774:227178,COc1ccc(-c2cccc3cnc(Cl)cc23)c(F)c1[N+](=O)[O-],GMSTVUYILPDKEZ-UHFFFAOYSA-N
rxn:4:218182:229150,N#Cc1ncc(-c2cc(F)c3cnc(Cl)nn23)cn1,GAZGEYWKTNFXJB-UHFFFAOYSA-N
rxn:4:210459:227028,Cc1cc(-c2cccc(C3(C#N)CC3)c2)c2ccnc(C#N)c2c1Cl,ZITBFTVCXBHJQH-UHFFFAOYSA-N
rxn:4:205245:226340,CCc1cc(C#N)ncc1-c1cc(C#N)cc(C2CC2)c1Cl,OMWKUPJBZGXYBU-UHFFFAOYSA-N
rxn:4:188178:228960,O=[N+]([O-])c1cc(OC(F)F)cc(-c2cc(Cl)cc(F)c2F)c1F,HVAKPHSYZBIMNE-UHFFFAOYSA-N
rxn:4:210086:229125,Cc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1F,WIPCKCBCEPGWIE-UHFFFAOYSA-N
rxn:4:191767:226939,COc1ccc(-c2ccc3ccnc(C)c3c2)c(Cl)c1[N+](=O)[O-],GZVBLOUWHSXBAG-UHFFFAOYSA-N
rxn:4:218213:225011,N#CC1(c2cccc(-c3cnc4nccnc4c3Cl)c2F)CCCC1,DIUACEBZMOCDSH-UHFFFAOYSA-N
rxn:4:208049:229011,N#Cc1cc(Cl)c(-c2ccc(C3CC3)s2)cn1,SRGKDDXZZOSHJQ-UHFFFAOYSA-N
rxn:4:217397:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(C(F)(F)F)cc3nn[nH]c23)c1F,OIRXUKXPKCHTPW-UHFFFAOYSA-N
rxn:4:201265:229106,COC(=O)c1cc(-c2cc(C)cnc2F)cc(C#N)c1[N+](=O)[O-],FSIBVXIUUSPMEW-UHFFFAOYSA-N
rxn:4:192443:223282,O=c1occn1Cc1c(F)cc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1F,UDMQGBUEEOMNJL-UHFFFAOYSA-N
rxn:4:210118:223025,CCCNC(=O)c1cc(-c2cc3c(C#N)nccc3c(F)c2F)ccc1Cl,MDMANQGJUNRZRH-UHFFFAOYSA-N
rxn:4:198434:227798,O=[N+]([O-])c1c(Cl)ccc(-c2csc3cnc(Cl)cc23)c1F,VOKXAGSFSYYYPM-UHFFFAOYSA-N
rxn:4:210126:227798,COc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2cn[nH]c12,FQRALIJGOZYLCS-UHFFFAOYSA-N
rxn:4:188744:229125,COc1cc(-c2cncc(C)c2F)ccc1C=C[N+](=O)[O-],LNQXZWCHEHDJRO-UHFFFAOYSA-N
rxn:4:195795:226326,N#CC1(c2cccc(-c3cnc(Cl)cc3C3CC3)c2F)CC1,UVVMYUYVWQRAGU-UHFFFAOYSA-N
rxn:4:210264:225011,N#CC1(c2cccc(-c3ccc4c(Cl)c([N+](=O)[O-])cnc4c3)c2F)CCCC1,FSMKYEHEFDLFEK-UHFFFAOYSA-N
rxn:4:199046:227798,Cc1nccc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,WRLRVOZISJZXNT-UHFFFAOYSA-N
rxn:4:198797:222863,CCCCNC(=O)c1cc(-c2cc(F)c3ccnc(Cl)c3c2)ccc1Cl,MHNVTTSYKCGYJS-UHFFFAOYSA-N
rxn:4:210269:228410,COc1ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c(Cl)c1F,ZVMHPOIPDDMQGY-UHFFFAOYSA-N
rxn:4:179394:226337,N#Cc1cc(C2CC2)cc(-c2ccc(OC3COC3)c(F)c2)c1Cl,XBOIONXDGMCFSW-UHFFFAOYSA-N
rxn:4:210086:222961,CCCCNC(=O)c1cccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,GDXTULQXJKQROH-UHFFFAOYSA-N
rxn:4:210086:222874,CC(C)(C)NC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1Cl,DMKBQSGBCIBGIS-UHFFFAOYSA-N
rxn:4:199040:227794,Cc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2ccncc12,WOZHXAAXFSRZTD-UHFFFAOYSA-N
rxn:4:220970:228880,N#Cc1cc(-c2n[nH]c3ncncc23)cc(Cl)n1,FYQFPQZHLCGSSY-UHFFFAOYSA-N
rxn:4:196850:228224,Cc1cc(C#N)cc(-c2cncc(C3CCOCC3)c2)c1Cl,FAWFDMWMZLFJIN-UHFFFAOYSA-N
rxn:4:220436:226545,CCCOc1c(Cl)ccc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1F,LHQRAJDOQYBEJE-UHFFFAOYSA-N
rxn:4:178768:227784,O=C(c1c(Cl)ccc(-c2cc(F)c(F)c([N+](=O)[O-])c2)c1F)C(F)F,OUMAKTUKCFLFOF-UHFFFAOYSA-N
rxn:4:191633:228951,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(Cl)c(F)c2F)c1F,AOQFIIJKDCCXJQ-UHFFFAOYSA-N
rxn:4:178778:227787,O=C(c1c(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)ccc(Cl)c1F)C(F)(F)F,FCECVNVIHPUFDY-UHFFFAOYSA-N
rxn:4:193062:228232,N#CC1(c2cccc(-c3cnc(Cl)c(C4CC4)c3)c2F)CCCC1,BFCAOGITBFIDIK-UHFFFAOYSA-N
rxn:4:188190:228952,O=[N+]([O-])c1c(-c2ccc(F)c(Cl)c2F)ccc(OC(F)F)c1F,FIDSACWVOWZOQC-UHFFFAOYSA-N
rxn:4:188744:226340,COc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)ccc1C=C[N+](=O)[O-],JTWHCDMTTCVEKY-UHFFFAOYSA-N
rxn:4:188189:228958,O=[N+]([O-])c1c(OC(F)F)ccc(-c2ccc(F)c(F)c2Cl)c1F,MKPRVGQDQKTRQO-UHFFFAOYSA-N
rxn:4:188189:228943,O=[N+]([O-])c1c(OC(F)F)ccc(-c2c(F)ccc(Cl)c2F)c1F,VIWSVKNBWHXXSL-UHFFFAOYSA-N
rxn:4:220436:226558,CCCOc1c(F)ccc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1F,FTWPHFJPRQBTNO-UHFFFAOYSA-N
rxn:4:217551:226545,CCCOc1c(Cl)ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1F,KUCRGCRUMZADQC-UHFFFAOYSA-N
rxn:4:188385:226337,CCOC(=O)c1cc(-c2cc(C3CC3)cc(C#N)c2Cl)cnc1Cl,VGDCEBTYTXXLQP-UHFFFAOYSA-N
rxn:4:196019:226337,N#Cc1cc(C2CC2)cc(-c2cc(C3COC3)ccn2)c1Cl,PQFMCKAETCQCNW-UHFFFAOYSA-N
rxn:4:210086:223043,N#Cc1nccc2c(Cl)cc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cc12,OGSWUYTZDAPUST-UHFFFAOYSA-N
rxn:4:210005:228588,CC#Cc1cc(-c2ccc3ccnc(C#N)c3c2)ccn1,FVVJKMOBDNPLKO-UHFFFAOYSA-N
rxn:4:191633:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1,WPBXHUBCFNYSOU-UHFFFAOYSA-N
rxn:4:192491:227357,CCC(=O)c1cc(-c2cc(Cl)cc(CN(C)C)c2)ccc1F,JEYNMNJKRMAVAB-UHFFFAOYSA-N
rxn:4:178664:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)F)c(F)c2Cl)c1,HJTMTPNELIFJKK-UHFFFAOYSA-N
rxn:4:218160:227115,Cc1cc(-c2c(F)ccc3[nH]nnc23)c(F)cc1C1CC1,CEMARTWOTQHINK-UHFFFAOYSA-N
rxn:4:201252:227139,COC(=O)c1c(C#N)ccc(-c2cc3c(C#N)cccc3s2)c1[N+](=O)[O-],SZAFMIVAMMJSDJ-UHFFFAOYSA-N
rxn:4:201252:223444,CNc1cc(-c2ccc(C#N)c(C(=O)OC)c2[N+](=O)[O-])ccn1,MVECDAPVLMXGQT-UHFFFAOYSA-N
rxn:4:201252:228207,COC(=O)c1c(C#N)ccc(-c2cc(C3CC3)cnc2F)c1[N+](=O)[O-],FAEZPCIXSZIYQT-UHFFFAOYSA-N
rxn:4:201252:223321,COC(=O)c1c(C#N)ccc(-c2ccc(C)c3[nH]ncc23)c1[N+](=O)[O-],RGZZSIUWXQOSCD-UHFFFAOYSA-N
rxn:4:191396:227795,N#CCc1c(F)c(Cl)cc(-c2ccc(F)c([N+](=O)[O-])c2F)c1F,BKTOYIHYBVSJGI-UHFFFAOYSA-N
rxn:4:202849:228981,CCc1cccc(-c2cc(C(=O)OC)[nH]c2C#N)c1,FGJQLWJVJYFHBE-UHFFFAOYSA-N
rxn:4:218167:228382,COc1nc(C)c(Cl)cc1-c1c[nH]c2cnc(Cl)nc12,ATWYMMDSRXGMLE-UHFFFAOYSA-N
rxn:4:191396:225975,N#CCc1c(F)c(Cl)cc(-c2ccnc(N3CCOCC3)c2Cl)c1F,WGTINHGQERHKJR-UHFFFAOYSA-N
rxn:4:211590:228237,CC(C)c1cc(-c2c[nH]c3nccc(F)c23)cnc1Cl,VFUHFYFHWAZUBS-UHFFFAOYSA-N
rxn:4:210269:228418,COc1c(F)cc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])cc1Cl,NIAKSPRUUJNOQS-UHFFFAOYSA-N
rxn:4:210305:227794,C#Cc1nn(C)c2ccc(-c3cc([N+](=O)[O-])cc(Cl)c3F)cc12,GMWBVTRFQCDNON-UHFFFAOYSA-N
rxn:4:212157:225603,Cc1ncc(-c2cccc(C3(C#N)CCC3)c2F)c2c(F)c[nH]c12,PHCPHDBUOCVOCR-UHFFFAOYSA-N
rxn:4:195971:226043,COc1c(F)cc(Cl)c(-c2ccc(-c3cnco3)cc2F)c1[N+](=O)[O-],ISZTWMVWPZLXHN-UHFFFAOYSA-N
rxn:4:211602:227323,CCC(C)c1cc(-c2cncc3[nH]cc(F)c23)cnc1Cl,GYVNBLZIFPDBTD-UHFFFAOYSA-N
rxn:4:217918:229150,N#Cc1ncc(-c2ncnc(Cl)n2)cn1,SCRWUTABAPNEMC-UHFFFAOYSA-N
rxn:4:188159:228951,O=[N+]([O-])c1cc(F)cc(-c2ccc(Cl)c(F)c2F)c1OC(F)F,QRWYULCAFYLLCV-UHFFFAOYSA-N
rxn:4:199452:229262,CCOC(=O)Cc1cc(C#N)c([N+](=O)[O-])c(-c2cccnc2Cl)c1,QPFXJZMXXAGRJX-UHFFFAOYSA-N
rxn:4:188033:227972,COC(=O)c1cc(-c2cncc(C3CCC3)c2)c(C#N)o1,FYGQNXKEZBLRDL-UHFFFAOYSA-N
rxn:4:217551:225365,Cc1cc(-c2c(F)c(F)c(OC(C)C)c(F)c2F)c2ncc([N+](=O)[O-])n2c1,WWKPERXUIFDDTB-UHFFFAOYSA-N
rxn:4:200129:229119,COC(=O)Cc1ccc(C#N)c(-c2cncc(C)c2Cl)c1[N+](=O)[O-],WHMVYXDRXUJXAN-UHFFFAOYSA-N
rxn:4:195452:225013,CC(=O)c1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)cnc1F,RQLOZLMBUZENGH-UHFFFAOYSA-N
rxn:4:191359:225013,O=C(CF)c1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,WLTNDDASYWSMFA-UHFFFAOYSA-N
rxn:4:200137:229116,COC(=O)Cc1ccc(-c2ccnc(C)c2Cl)c(C#N)c1[N+](=O)[O-],IKPOLDQEEWLWRU-UHFFFAOYSA-N
rxn:4:208301:229009,Cc1cc(C#N)ncc1-c1cc(C2CC2)cs1,VZRSMFATPTZDNT-UHFFFAOYSA-N
rxn:4:200115:223414,CCOC(=O)c1cc(-c2ccnc3[nH]ccc23)cc(C#N)c1[N+](=O)[O-],IXTVPVCWZHCBPN-UHFFFAOYSA-N
rxn:4:188744:228763,CCc1c(F)cncc1-c1ccc(C=C[N+](=O)[O-])c(OC)c1,MMAOVHCAGREOPO-UHFFFAOYSA-N
rxn:4:199071:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2ccncc2c1Cl,KBGGBQLPKWUSAN-UHFFFAOYSA-N
rxn:4:188744:228579,COc1cc(-c2cc(C)ccc2C#N)ccc1C=C[N+](=O)[O-],CJOGJCLZQCEMPZ-UHFFFAOYSA-N
rxn:4:195161:226931,Cc1ccc2ncccc2c1-c1cc([N+](=O)[O-])cc(Cl)c1F,PWXMNHIAZVSWKF-UHFFFAOYSA-N
rxn:4:210086:229001,CCc1cnccc1-c1cc(Cl)c2ccnc(C#N)c2c1,VMHKVEUPNMVJOF-UHFFFAOYSA-N
rxn:4:212257:227798,Cc1ccc2cnc(Cl)nc2c1-c1ccc(Cl)c([N+](=O)[O-])c1F,CTMBDUVTIKQPGB-UHFFFAOYSA-N
rxn:4:212428:229174,O=c1onc2n1-c1cc(-c3ccnc(F)c3Cl)ccc1OC2,MUZADYFESUYRJW-UHFFFAOYSA-N
rxn:4:197422:227795,COc1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)c2cc(Cl)ncc12,PAURBPBREDOLPG-UHFFFAOYSA-N
rxn:4:210271:228545,N#CCc1cccc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)c1,DDQKYTDCEXCXHS-UHFFFAOYSA-N
rxn:4:198625:226043,COc1c(F)cc(Cl)c(-c2ccc3ccnc(Cl)c3c2)c1[N+](=O)[O-],ZPLGINZWNXXGHR-UHFFFAOYSA-N
rxn:4:210095:223025,CCCNC(=O)c1cc(-c2cc(F)c3ccnc(C#N)c3c2)ccc1Cl,IWRWNAOUYQFFIJ-UHFFFAOYSA-N
rxn:4:188608:229096,CCOc1ccc(-c2cc(C)cnc2Cl)c(F)c1[N+](=O)[O-],KLPDUOGXSGOLKM-UHFFFAOYSA-N
rxn:4:188608:229101,CCOc1ccc(-c2c(C)ccnc2Cl)c(F)c1[N+](=O)[O-],VJBGBLQXGAMMIP-UHFFFAOYSA-N
rxn:4:191767:226941,COc1ccc(-c2cccc3cnc(C)cc23)c(Cl)c1[N+](=O)[O-],GSWXNIDSASFZNO-UHFFFAOYSA-N
rxn:4:179054:226043,CCOc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(Cl)c1F,FCWWMIPMYRYHSK-UHFFFAOYSA-N
rxn:4:198625:222863,CCCCNC(=O)c1cc(-c2ccc3ccnc(Cl)c3c2)ccc1Cl,CDXPPISTZOENDO-UHFFFAOYSA-N
rxn:4:210086:229022,Cc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1C,IIBLLSCEVXSXFB-UHFFFAOYSA-N
rxn:4:202849:227831,CCc1c(C)cc(-c2cc(C(=O)OC)[nH]c2C#N)cc1C,BPMZHVPKLFPAPL-UHFFFAOYSA-N
rxn:4:211564:226326,N#CC1(c2cccc(-c3cnc4[nH]ccc4c3F)c2F)CC1,JMTOWHKAEADUBN-UHFFFAOYSA-N
rxn:4:191392:227798,O=C(c1cncc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1)C(F)(F)F,JNYGRTZLSRJQFP-UHFFFAOYSA-N
rxn:4:202849:228343,COC(=O)c1cc(-c2cc(C)c(C(=O)OC)s2)c(C#N)[nH]1,AOKXNSHEDHGWQR-UHFFFAOYSA-N
rxn:4:218003:227323,CCC(C)c1cc(-c2c[nH]c3cncnc23)cnc1Cl,NNBDGAJYIFCYSI-UHFFFAOYSA-N
rxn:4:188744:227172,COc1cc(-c2ccc(F)c3cnccc23)ccc1C=C[N+](=O)[O-],LTVJWTPNTBHDRF-UHFFFAOYSA-N
rxn:4:178751:227798,O=C(c1c(Cl)cccc1-c1ccc(Cl)c([N+](=O)[O-])c1F)C(F)(F)F,RNNFEGURDKDCRW-UHFFFAOYSA-N
rxn:4:191396:227770,COc1ncc(-c2cc(Cl)c(F)c(CC#N)c2F)cc1[N+](=O)[O-],RPVSPWHPJQWXEY-UHFFFAOYSA-N
rxn:4:218003:227414,c1cc(-c2ccc(-c3c[nH]c4cncnc34)s2)ccn1,DXVUOFBMIOHJDF-UHFFFAOYSA-N
rxn:4:195777:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cncc(C3CC3)c2)c1F,CRIPZGPWTOLGCG-UHFFFAOYSA-N
rxn:4:201252:229072,COC(=O)c1c(C#N)ccc(-c2cncc(SC)c2)c1[N+](=O)[O-],PJUJOKIOKVTZHU-UHFFFAOYSA-N
rxn:4:188744:229096,COc1cc(-c2cc(C)cnc2Cl)ccc1C=C[N+](=O)[O-],HJMPEUPEKTXVLD-UHFFFAOYSA-N
rxn:4:191396:228478,N#CCc1c(F)c(Cl)cc(-c2cncc(C(F)(F)F)c2)c1F,ZWDYCJPPYJNFCL-UHFFFAOYSA-N
rxn:4:202849:227199,COC(=O)c1cc(-c2ccc3c(c2)N(C)C(=O)C3)c(C#N)[nH]1,YJGMOFYSCRBNPL-UHFFFAOYSA-N
rxn:4:202849:223283,CNc1ccc(-c2cc(C(=O)OC)[nH]c2C#N)cc1[N+](=O)[O-],WTMMTYMWLAJCAL-UHFFFAOYSA-N
rxn:4:202849:228987,COC(=O)c1cc(-c2cc(C)cc(C)c2)c(C#N)[nH]1,JGNAYVMLOKVSMT-UHFFFAOYSA-N
rxn:4:188744:223409,COc1cc(-c2cnc3[nH]ccc3c2)ccc1C=C[N+](=O)[O-],XWYNFFBJQFOSFK-UHFFFAOYSA-N
rxn:4:191396:227898,CC(C)Cc1cncc(-c2cc(Cl)c(F)c(CC#N)c2F)c1,UTHWTWNCMFUCRD-UHFFFAOYSA-N
rxn:4:202849:227151,COC(=O)c1cc(-c2cc3c(cnn3C)cc2C)c(C#N)[nH]1,MQCCEYXNGGHXKD-UHFFFAOYSA-N
rxn:4:217320:223319,Cc1cc(-c2cnc3c([N+](=O)[O-])c[nH]c3c2)cc2cn[nH]c12,LOWHTKUUAURZNI-UHFFFAOYSA-N
rxn:4:202849:227797,COC(=O)c1cc(-c2cc(Cl)c(F)cc2[N+](=O)[O-])c(C#N)[nH]1,WFPLGWVPODMJKT-UHFFFAOYSA-N
rxn:4:202849:226070,COC(=O)c1cc(-c2ccc3c(ccn3C(C)C)c2)c(C#N)[nH]1,VOJPOIUTMDTJBP-UHFFFAOYSA-N
rxn:4:188061:228147,CCCc1cc(-c2cc(C(=O)OCC)no2)cnc1Cl,BYPBSWGCBUAQRQ-UHFFFAOYSA-N
rxn:4:198405:226043,COc1c(F)cc(Cl)c(-c2coc3ccnc(Cl)c23)c1[N+](=O)[O-],PYJXOCVPWHMOOU-UHFFFAOYSA-N
rxn:4:199066:226040,Cc1ccc2nccc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)c2c1Cl,ZKAYPPWSCLMTLB-UHFFFAOYSA-N
rxn:4:199107:227795,Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)c2cc(Cl)ncc12,GFZSWXMEFHVGNV-UHFFFAOYSA-N
rxn:4:199071:227795,Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)c2ccncc2c1Cl,VCKCMDSRHITXKD-UHFFFAOYSA-N
rxn:4:216026:227686,COc1cc(-c2ccc(OC)c([N+](=O)[O-])c2)c2c(C#N)cnn2c1,KLUHXZJUFMJTTG-UHFFFAOYSA-N
rxn:4:188744:228996,CCc1cc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)ccn1,DKGSRIDRPVWNEP-UHFFFAOYSA-N
rxn:4:217551:227246,CCCOc1cccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1F,MXZYJVBCFBHLES-UHFFFAOYSA-N
rxn:4:217551:227262,CCCOc1cccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1Cl,LJGPXGDTZNFACB-UHFFFAOYSA-N
rxn:4:202849:223282,COC(=O)c1cc(-c2cc(F)c(Cl)c3[nH]ncc23)c(C#N)[nH]1,NWUQMDDHDVBHHW-UHFFFAOYSA-N
rxn:4:202849:227805,COC(=O)c1cc(-c2ccc3ccccc3c2)c(C#N)[nH]1,AKFHABNWCFBWJN-UHFFFAOYSA-N
rxn:4:199066:227794,Cc1ccc2nccc(-c3cc([N+](=O)[O-])cc(Cl)c3F)c2c1Cl,AACCUTWUXOOWCM-UHFFFAOYSA-N
rxn:4:199107:228471,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)c2cc(Cl)ncc12,VSERTEKSBAVQNG-UHFFFAOYSA-N
rxn:4:199107:225797,Cc1ccc(-c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)c2cc(Cl)ncc12,MKEDOXFGNRADPG-UHFFFAOYSA-N
rxn:4:217551:228279,CCc1cc(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(F)c1,CPDMMFIZPAOKPB-UHFFFAOYSA-N
rxn:4:202849:227365,CCOc1cc(-c2cc(C(=O)OC)[nH]c2C#N)cc(C)c1F,WPHLKMRGNWXAIY-UHFFFAOYSA-N
rxn:4:191852:223328,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2)c(C)[nH]1,SNUCNVMUZOFRKK-UHFFFAOYSA-N
rxn:4:199107:227787,Cc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c2cc(Cl)ncc12,WNISSEZRPQHXGF-UHFFFAOYSA-N
rxn:4:199107:227685,Cc1ccc(-c2ccc(C#N)c([N+](=O)[O-])c2)c2cc(Cl)ncc12,RJBSPNOZXMUDHP-UHFFFAOYSA-N
rxn:4:202849:225939,COC(=O)c1cc(-c2cnc(C(F)(F)F)c(C(C)C)c2)c(C#N)[nH]1,GZUJTWNIGDYUMR-UHFFFAOYSA-N
rxn:4:195170:225905,CON(C)C(=O)c1ccc(-c2c(Cl)ccc(F)c2[N+](=O)[O-])c(Cl)c1,AAIGRRPESQPOAQ-UHFFFAOYSA-N
rxn:4:191767:223385,COc1ccc(-c2cc(C=NO)ccc2Cl)c(Cl)c1[N+](=O)[O-],UVWFIUBSUJQKKY-UHFFFAOYSA-N
rxn:4:217502:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc2[nH]nc(C#N)c12,LWNKSLMNVHJPFX-UHFFFAOYSA-N
rxn:4:188320:226340,COC(=O)Cc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,OURAUPNKWWCXEU-UHFFFAOYSA-N
rxn:4:191774:227176,COc1ccc(-c2ccc3ccnc(Cl)c3c2)c(F)c1[N+](=O)[O-],SJEKCOZJSVXHHJ-UHFFFAOYSA-N
rxn:4:212428:229175,O=c1onc2n1-c1cc(-c3ccnc(Cl)c3F)ccc1OC2,PFNNUUNCWNDDIW-UHFFFAOYSA-N
rxn:4:195780:226340,COc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1C,WKLFUMNARSHQBZ-UHFFFAOYSA-N
rxn:4:210271:227026,N#Cc1ccc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)cc1C1CC1,JJZCKDSEQBHSGX-UHFFFAOYSA-N
rxn:4:199108:227794,Cc1ccc2cnc(Cl)cc2c1-c1cc([N+](=O)[O-])cc(Cl)c1F,RZLGWYAZBHFMOU-UHFFFAOYSA-N
rxn:4:198797:222772,O=C(NC1CCCC1)c1cc(-c2cc(F)c3ccnc(Cl)c3c2)ccc1Cl,BULJWNAQIUWUIW-UHFFFAOYSA-N
rxn:4:179392:226337,N#Cc1cc(C2CC2)cc(-c2ccc(OC3COC3)c(Cl)c2)c1Cl,KQGWDABZDNYWGO-UHFFFAOYSA-N
rxn:4:188189:229182,O=[N+]([O-])c1c(OC(F)F)ccc(-c2cc(F)cnc2Cl)c1F,XOOZMOQAZMZJAC-UHFFFAOYSA-N
rxn:4:210269:228402,COc1c(Cl)ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c1F,WBFLTWDZJSHVSD-UHFFFAOYSA-N
rxn:4:210271:227028,N#CC1(c2cccc(-c3ccc([N+](=O)[O-])c4cc(Cl)ncc34)c2)CC1,KGLRVJULQCLEBN-UHFFFAOYSA-N
rxn:4:210095:222476,Cc1cccc(CNC(=O)c2cc(-c3cc(F)c4ccnc(C#N)c4c3)ccc2Cl)c1,PYVWNYZRZCLRPO-UHFFFAOYSA-N
rxn:4:217918:226776,COC(=O)c1cc(-c2ncnc(Cl)n2)cc(Cl)c1F,NICLMUNATSQHFN-UHFFFAOYSA-N
rxn:4:197422:227779,COc1ccc(-c2cc([N+](=O)[O-])cc(F)c2F)c2cc(Cl)ncc12,CZSQLIUJNYYGRZ-UHFFFAOYSA-N
rxn:4:188189:229193,O=[N+]([O-])c1c(OC(F)F)ccc(-c2c(F)cncc2Cl)c1F,BCKDVIFEDDPSLG-UHFFFAOYSA-N
rxn:4:217918:226516,CCc1cc(-c2ncnc(Cl)n2)cc(C(=O)OC)n1,FNIRHYRUJQDHRL-UHFFFAOYSA-N
rxn:4:184305:227178,COC(=O)COc1c(F)cc(-c2cccc3cnc(Cl)cc23)c(F)c1[N+](=O)[O-],PNPDSNMGOKIIKQ-UHFFFAOYSA-N
rxn:4:199108:227795,Cc1ccc2cnc(Cl)cc2c1-c1ccc(F)c([N+](=O)[O-])c1F,WUGXHCUCVCDEHK-UHFFFAOYSA-N
rxn:4:176594:227676,COc1c(F)c(-c2ccc(OCC(C)=O)cc2Cl)cc(C)c1Cl,TYSLJJUAXFLALZ-UHFFFAOYSA-N
rxn:4:176558:228251,COc1cc(Cl)c(-c2ccc(OC[C@@H]3CO3)cc2F)cc1C,XFUKSPCKXUALEW-GFCCVEGCSA-N
rxn:4:205245:228354,CCc1cc(C#N)ncc1-c1ccc(-n2ccnc2)s1,FLCOOLLOYLXOOV-UHFFFAOYSA-N
rxn:4:210086:225111,COc1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(F)c1OCC(C)C,FADNZEIYHJUKBW-UHFFFAOYSA-N
rxn:4:188596:223386,CCOc1c(-c2cc(/C=N/O)ccc2Cl)cc(Cl)cc1[N+](=O)[O-],SNLVUXIOROXWGC-QGMBQPNBSA-N
rxn:4:202849:227981,COC(=O)c1cc(-c2ccc(C3CC3)cc2Cl)c(C#N)[nH]1,PQHUWCCNNDIZGV-UHFFFAOYSA-N
rxn:4:202849:228644,COC(=O)c1cc(-c2cc(C)c(F)c(C)c2)c(C#N)[nH]1,CFHBQKKMLDNXSR-UHFFFAOYSA-N
rxn:4:210086:228464,N#Cc1nccc2c(Cl)cc(-c3cncc(OC(F)F)c3)cc12,XKSCGJRQGQGECO-UHFFFAOYSA-N
rxn:4:202895:228373,N#CCc1cc(-c2ccc(Cl)c(C#N)c2F)cc(F)c1[N+](=O)[O-],SZYHBGAYEDVZTM-UHFFFAOYSA-N
rxn:4:202849:226691,COC(=O)c1cc(-c2cnc(Cl)c(N3CCCC3)c2)c(C#N)[nH]1,DTZSJPBRYCIECB-UHFFFAOYSA-N
rxn:4:217356:225728,CCCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1F,USSNGXXPPSTJEV-UHFFFAOYSA-N
rxn:4:202849:228114,COC(=O)c1cc(-c2ccc(C#N)c(OC)c2)c(C#N)[nH]1,YATZMBUVEMSGAW-UHFFFAOYSA-N
rxn:4:178660:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(Cl)cc(F)c2OC(F)F)c1F,HOYXMTDCGVDPKY-UHFFFAOYSA-N
rxn:4:210086:222539,CC(C)(C)OC(=O)NC1Cc2ccc(-c3cc(Cl)c4ccnc(C#N)c4c3)cc2C1,HSIBIBBNEYHYCB-UHFFFAOYSA-N
rxn:4:178784:227798,O=C(c1c(F)ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F)C(F)(F)F,QNJUDAQDFSIVIK-UHFFFAOYSA-N
rxn:4:195125:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(C(F)F)cnc2F)c1F,HOAMMQTUYYFXND-UHFFFAOYSA-N
rxn:4:220437:228410,COc1ccc(-c2cc([N+](=O)[O-])c3c(C#N)n[nH]c3c2)c(Cl)c1F,PRRPSPXXCMIQFB-UHFFFAOYSA-N
rxn:4:217245:227676,COc1c(F)c(-c2c[nH]c3cncc(C#N)c23)cc(C)c1Cl,UCYMMTBNUMWFSI-UHFFFAOYSA-N
rxn:4:201252:228922,COC(=O)c1c(C#N)ccc(-c2c(OC)ccnc2F)c1[N+](=O)[O-],VHPBOOXJONXYQM-UHFFFAOYSA-N
rxn:4:199107:227794,Cc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2cc(Cl)ncc12,VDYRTTCXHMVCRY-UHFFFAOYSA-N
rxn:4:197422:227794,COc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2cc(Cl)ncc12,XBMDCUQCEOBJLI-UHFFFAOYSA-N
rxn:4:212256:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2nc(Cl)ncc2c1,VZMKGDYRZWPMFH-UHFFFAOYSA-N
rxn:4:216384:226433,Cc1cc(-c2ccnc(C#N)n2)cc(-c2cncs2)c1,RJDDXLGPXGVNKQ-UHFFFAOYSA-N
rxn:4:197422:227793,COc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c2cc(Cl)ncc12,RZXNQEYXFTWYMY-UHFFFAOYSA-N
rxn:4:210396:222863,CCCCNC(=O)c1cc(-c2cc(OC)c3ncnc(Cl)c3c2)ccc1Cl,ROEFWGVJEYDLEB-UHFFFAOYSA-N
rxn:4:212256:228475,Cc1cc(-c2cccc([N+](=O)[O-])c2F)c2nc(Cl)ncc2c1,ZRVUCRSGVHPCBC-UHFFFAOYSA-N
rxn:4:212255:227795,Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)c2nc(Cl)ncc12,JQYLHAJQSOYNLL-UHFFFAOYSA-N
rxn:4:201458:228033,CCN(CC)S(=O)(=O)c1cncc(-c2ccc3ncn(C)c3c2)c1Cl,LVDKIECZBZHKMH-UHFFFAOYSA-N
rxn:4:210275:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(F)c3cnccc3c2[N+](=O)[O-])c1F,IKJBETNJWILZEJ-UHFFFAOYSA-N
rxn:4:212256:227793,Cc1cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c2nc(Cl)ncc2c1,CAQGMUKRMASIOK-UHFFFAOYSA-N
rxn:4:191633:227972,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cncc(C3CCC3)c2)c1F,SHPRRKDTNZOLJB-UHFFFAOYSA-N
rxn:4:201265:228334,CCOc1cnc(F)c(-c2cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c2)c1,UZUBVIKNMMUBDU-UHFFFAOYSA-N
rxn:4:220436:228409,COc1ccc(F)c(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1Cl,UJXHOXLYXOWLCZ-UHFFFAOYSA-N
rxn:4:218167:225349,CCCOc1c(F)c(F)c(-c2c[nH]c3cnc(Cl)nc23)c(F)c1F,UFCCRKIHVBDVOD-UHFFFAOYSA-N
rxn:4:188608:227178,CCOc1ccc(-c2cccc3cnc(Cl)cc23)c(F)c1[N+](=O)[O-],XAFYOTWUZMJTLN-UHFFFAOYSA-N
rxn:4:202849:229205,CCc1csc(-c2cc(C(=O)OC)[nH]c2C#N)c1,ZKOBCFOFVMVGOQ-UHFFFAOYSA-N
rxn:4:205245:228384,CCc1cc(C#N)ncc1-c1ccc(-c2nccs2)s1,RSPKSKSEGMJBHB-UHFFFAOYSA-N
rxn:4:205393:228237,CC(C)c1cc(-c2c[nH]c(C(=O)N(C)C)c2)cnc1Cl,UPEVCXHAHKIFNY-UHFFFAOYSA-N
rxn:4:201250:228995,CCc1cncc(-c2cc(C#N)cc(C(=O)OC)c2[N+](=O)[O-])c1,ISAVYIDBWPNGTO-UHFFFAOYSA-N
rxn:4:204978:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cnc(OC(F)F)nc2)c1F,ACTNUTJIOSIIPR-UHFFFAOYSA-N
rxn:4:202849:225867,COC(=O)c1cc(-c2cnc(Cl)c(N3CCCCC3)c2)c(C#N)[nH]1,BDYUEDIUIVFAFK-UHFFFAOYSA-N
rxn:4:202849:227902,CCc1cc(-c2cc(C(=O)OC)[nH]c2C#N)ccc1C#N,NUNSYAJAVARCPQ-UHFFFAOYSA-N
rxn:4:212338:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(C)n[nH]c12,FVEOFBMJEQVQAL-UHFFFAOYSA-N
rxn:4:202849:223113,COC(=O)c1cc(-c2ccc3c(c2)C(C)(C)C(=O)N3)c(C#N)[nH]1,POLXWIGVJJXFQP-UHFFFAOYSA-N
rxn:4:183062:226340,N#Cc1cc(-c2cc(Cl)c3c(c2)OCCCO3)c(Cl)c(C2CC2)c1,BYUIGYZTKDJZMQ-UHFFFAOYSA-N
rxn:4:181406:226043,COc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(Cl)c1C,YKYOKARHRHQXNH-UHFFFAOYSA-N
rxn:4:191396:227784,N#CCc1c(F)c(Cl)cc(-c2cc(F)c(F)c([N+](=O)[O-])c2)c1F,NIMKEGIHCYZDNM-UHFFFAOYSA-N
rxn:4:191769:226340,COc1c(-c2cc(C#N)cc(C3CC3)c2Cl)cc(Cl)cc1[N+](=O)[O-],XPILHPSHEQNJAI-UHFFFAOYSA-N
rxn:4:202849:227026,COC(=O)c1cc(-c2ccc(C#N)c(C3CC3)c2)c(C#N)[nH]1,NERHLZCADFVNEN-UHFFFAOYSA-N
rxn:4:202849:227499,CCN(C)c1cc(-c2cc(C(=O)OC)[nH]c2C#N)cnc1Cl,FSJXPUHZIXCSEO-UHFFFAOYSA-N
rxn:4:210086:223115,CC(=O)NCCc1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)cc1,JAVOIXBDFMMYGR-UHFFFAOYSA-N
rxn:4:210030:228577,CC#Cc1cncc(-c2ccc(Cl)c3c(C#N)nccc23)c1,DXSSIFPNCMKTGM-UHFFFAOYSA-N
rxn:4:202849:227872,COC(=O)c1cc(-c2ccc3c(c2)CCC3=O)c(C#N)[nH]1,QNLXCHSTLNONEW-UHFFFAOYSA-N
rxn:4:198906:227026,N#Cc1ccc(-c2cncc3c2CCCO3)cc1C1CC1,VXDVHZHYIOVEHV-UHFFFAOYSA-N
rxn:4:204235:227798,CCOC(=O)c1n[nH]c2cccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c12,IPOYKFDNPUGOON-UHFFFAOYSA-N
rxn:4:210086:228773,CCc1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)cnc1Cl,QQVRRMOBFVJKLD-UHFFFAOYSA-N
rxn:4:216384:223037,N#Cc1nccc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)n1,SWWOJJFKJZCUOE-UHFFFAOYSA-N
rxn:4:210314:227798,COc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2cncnc12,YJOXRYLGXVERLZ-UHFFFAOYSA-N
rxn:4:199071:227794,Cc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2ccncc2c1Cl,FZECKTAEYGBSIF-UHFFFAOYSA-N
rxn:4:176558:226043,COc1c(F)cc(Cl)c(-c2ccc(OC[C@@H]3CO3)cc2F)c1[N+](=O)[O-],LKBDWCWHVWPDDO-SECBINFHSA-N
rxn:4:218167:225013,Clc1ncc2[nH]cc(-c3cc(-c4cncs4)cc(C4CC4)c3)c2n1,XHCKIAJSYRGSAE-UHFFFAOYSA-N
rxn:4:221021:228885,N#Cc1ncc(-c2n[nH]c3c(Cl)ncnc23)cc1F,IQJITEYWUCFXME-UHFFFAOYSA-N
rxn:4:188189:229187,O=[N+]([O-])c1c(OC(F)F)ccc(-c2cc(Cl)cnc2F)c1F,FIAPTLINKZUODL-UHFFFAOYSA-N
rxn:4:185765:226337,COCCOc1cncc(-c2cc(C3CC3)cc(C#N)c2Cl)c1,SHPKIEFDYOAGTK-UHFFFAOYSA-N
rxn:4:210118:222654,N#Cc1nccc2c(F)c(F)c(-c3ccc(Cl)c(C(=O)NC4CCCCC4)c3)cc12,VMWMVLWLBXJEHN-UHFFFAOYSA-N
rxn:4:202849:227324,COC(=O)c1cc(-c2cnc(Cl)c(CC(C)C)c2)c(C#N)[nH]1,CCMKJCXLDDCSOJ-UHFFFAOYSA-N
rxn:4:220436:227719,N#Cc1n[nH]c2cc([N+](=O)[O-])cc(-c3ccc(Cl)c(OC(F)F)c3)c12,XRKJTPPAKTVDSB-UHFFFAOYSA-N
rxn:4:210086:222540,N#Cc1nccc2c(Cl)cc(-c3cccc(C(=O)NCCN4CCCCC4)c3)cc12,OAMKIRDXNPPWKW-UHFFFAOYSA-N
rxn:4:191767:228448,COc1ccc(-c2ccc(C(F)F)cc2Cl)c(Cl)c1[N+](=O)[O-],IDFWMTOJEJEAMO-UHFFFAOYSA-N
rxn:4:210086:223261,CNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1Cl,AEOSAURSLQKCFL-UHFFFAOYSA-N
rxn:4:191305:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(OC(F)F)cnc2F)c1,FVVIHGCADCKADP-UHFFFAOYSA-N
rxn:4:201252:229110,COC(=O)c1c(C#N)ccc(-c2ccnc(F)c2C)c1[N+](=O)[O-],VCKLKPRPOCSBNH-UHFFFAOYSA-N
rxn:4:181032:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(F)cc(C(F)(F)F)c2F)c1F,MEUVMPOKXOXTFM-UHFFFAOYSA-N
rxn:4:210086:228906,N#Cc1nccc2c(Cl)cc(-c3ccnc(C(F)F)c3)cc12,XCOLKLZRIAVGJC-UHFFFAOYSA-N
rxn:4:210271:228133,N#CCc1cc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)ccc1F,YQUZYHKYKYGQEH-UHFFFAOYSA-N
rxn:4:191621:227798,O=[N+]([O-])c1cc(C(F)(F)F)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1Cl,JKCOIXKYSCZPIF-UHFFFAOYSA-N
rxn:4:188183:228957,O=[N+]([O-])c1c(F)ccc(-c2cc(F)cc(Cl)c2F)c1OC(F)F,QOAITDVESXWJGV-UHFFFAOYSA-N
rxn:4:205245:227616,CCc1cc(C#N)ncc1-c1ccc(-n2cc(C)cn2)s1,RIDQHNRHPHHWFF-UHFFFAOYSA-N
rxn:4:191397:227798,N#CCc1c(F)c(F)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F,XYGDQDHDGJUIDZ-UHFFFAOYSA-N
rxn:4:220436:227795,N#Cc1n[nH]c2cc([N+](=O)[O-])cc(-c3ccc(F)c([N+](=O)[O-])c3F)c12,ZIKDGXLBIXYTGC-UHFFFAOYSA-N
rxn:4:205064:227798,N#Cc1nc(C(F)(F)F)ccc1-c1ccc(Cl)c([N+](=O)[O-])c1F,QQPAMLCCAKQDNS-UHFFFAOYSA-N
rxn:4:188744:229001,CCc1cnccc1-c1ccc(C=C[N+](=O)[O-])c(OC)c1,QNOQVAOYCMLTGD-UHFFFAOYSA-N
rxn:4:212428:229176,O=c1onc2n1-c1cc(-c3cc(Cl)ncc3F)ccc1OC2,FQXKQJNPLHHWMK-UHFFFAOYSA-N
rxn:4:199108:227779,Cc1ccc2cnc(Cl)cc2c1-c1cc([N+](=O)[O-])cc(F)c1F,FCHCDTFEWDTMNO-UHFFFAOYSA-N
rxn:4:217551:225917,CCOC(=O)c1cc(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(F)c1,QIANDNBBQCNTCQ-UHFFFAOYSA-N
rxn:4:191774:226939,COc1ccc(-c2ccc3ccnc(C)c3c2)c(F)c1[N+](=O)[O-],DEFNDZNCZRLJAZ-UHFFFAOYSA-N
rxn:4:188159:228958,O=[N+]([O-])c1cc(F)cc(-c2ccc(F)c(F)c2Cl)c1OC(F)F,PKNOVUZYLWQGBE-UHFFFAOYSA-N
rxn:4:210271:227055,COc1ccc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)cc1C1CC1,OEZMIGCIOZJIIP-UHFFFAOYSA-N
rxn:4:220436:228404,COc1c(F)ccc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1Cl,HUVBNFZKWBTZLM-UHFFFAOYSA-N
rxn:4:188033:227831,CCc1c(C)cc(-c2cc(C(=O)OC)oc2C#N)cc1C,FSXQFGKDGHDXEU-UHFFFAOYSA-N
rxn:4:210086:222475,Cc1ccc(CNC(=O)c2cc(-c3cc(Cl)c4ccnc(C#N)c4c3)ccc2F)cc1,QLZIBWSOSRVEPQ-UHFFFAOYSA-N
rxn:4:210105:228913,COc1nccc(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c1F,QZERSTYDYCXEJZ-UHFFFAOYSA-N
rxn:4:217918:226609,COC(=O)c1cc(-c2ncnc(Cl)n2)cc(C)c1Cl,HHTZDKGZCQHAFQ-UHFFFAOYSA-N
rxn:4:217356:227981,O=[N+]([O-])c1cnc2c(-c3ccc(C4CC4)cc3Cl)cc(Cl)cn12,MHBXGBRLWNVBRA-UHFFFAOYSA-N
rxn:4:194867:228384,N#Cc1occc1-c1ccc(-c2nccs2)s1,OJDCKJWLRYQAIQ-UHFFFAOYSA-N
rxn:4:202849:226356,COC(=O)c1cc(-c2cc(OC)c(C3CC3)cc2Cl)c(C#N)[nH]1,JTZLUSLESDYQDG-UHFFFAOYSA-N
rxn:4:210459:228384,Cc1cc(-c2ccc(-c3nccs3)s2)c2ccnc(C#N)c2c1Cl,KZTWVCISLGHRQH-UHFFFAOYSA-N
rxn:4:218099:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(Cl)c2[nH]nnc2c1,BLLRHQAUYUJPPA-UHFFFAOYSA-N
rxn:4:188655:228837,Cc1cc(-c2ccc(C)c(Cl)c2F)c(OC(F)F)c([N+](=O)[O-])c1,UDZAVFACYCBOQS-UHFFFAOYSA-N
rxn:4:220436:227571,CCOc1cc(F)c(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)cc1Cl,POWHERWGSFTMIM-UHFFFAOYSA-N
rxn:4:191633:228940,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(F)c(F)c2F)c1F,ZEYBUUHEXNMTEX-UHFFFAOYSA-N
rxn:4:218243:226923,Cc1cc(-c2cc(C)c(C3CC3)cc2C)c2[nH]nnc2c1,CZRLHWWNCXYMAC-UHFFFAOYSA-N
rxn:4:210086:227445,N#Cc1nccc2c(Cl)cc(-c3cnc(Cl)c(C4CCC4)c3)cc12,AXMFAVCLYVTSPV-UHFFFAOYSA-N
rxn:4:220437:228404,COc1c(F)ccc(-c2cc([N+](=O)[O-])c3c(C#N)n[nH]c3c2)c1Cl,PZYPCMNYLFUZJX-UHFFFAOYSA-N
rxn:4:217357:228013,O=[N+]([O-])c1cc(-c2ccc(F)c(C3CC3)c2)cc2[nH]nc(Cl)c12,SZTUIHIWMQUUHF-UHFFFAOYSA-N
rxn:4:218099:227447,Fc1ccc(C2CC2)c(F)c1-c1cc(Cl)c2[nH]nnc2c1,WUXUIIHIAAMVOE-UHFFFAOYSA-N
rxn:4:218299:223002,Cc1cc(-c2ccc(C3CCNCC3)cc2F)cc2nn[nH]c12,GLEORUVNGRIHIM-UHFFFAOYSA-N
rxn:4:218243:223005,Cc1cc(-c2ccc(C3CCNCC3)c(Cl)c2)c2[nH]nnc2c1,QOAJPTVSVHOHLO-UHFFFAOYSA-N
rxn:4:195777:223028,CCCNC(=O)c1ccc(F)c(-c2cncc(C3CC3)c2)c1,GMFNEWDPGGCUJB-UHFFFAOYSA-N
rxn:4:188167:228958,O=[N+]([O-])c1cc(-c2ccc(F)c(F)c2Cl)c(OC(F)F)cc1F,PEMMMPFBQCHLSO-UHFFFAOYSA-N
rxn:4:208362:226339,N#Cc1cc(Cl)c(C2CC2)c(-c2ncc(C3CC3)[nH]2)c1,XZAXWUZSPCUOBA-UHFFFAOYSA-N
rxn:4:191633:228960,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(Cl)cc(F)c2F)c1F,PYGOFIRGTWKTLS-UHFFFAOYSA-N
rxn:4:220564:226337,N#Cc1cc(C2CC2)cc(-c2n[nH]c([N+](=O)[O-])n2)c1Cl,KFDSLBVQMFHTNN-UHFFFAOYSA-N
rxn:4:218243:226189,Cc1cc(-c2ccc(C3CCCC3)c(F)c2)c2[nH]nnc2c1,KEDDFMPBQMSHSV-UHFFFAOYSA-N
rxn:4:192503:227033,CN(C)Cc1cc(F)cc(-c2ccc(C3CC3)c(C#N)c2)c1,PTGRCAZOHYOOLE-UHFFFAOYSA-N
rxn:4:217551:225766,CCCOc1c(F)cc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(C)c1F,PVBWDFOFIGDHDU-UHFFFAOYSA-N
rxn:4:210086:223155,CCNC(=O)c1cc(Cl)cc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,ZYTNPKFYGAMIEB-UHFFFAOYSA-N
rxn:4:218123:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c[nH]c3nnc(Cl)cc23)c1F,FWHGMWIMQJAFDL-UHFFFAOYSA-N
rxn:4:205040:227798,N#Cc1cc([N+](=O)[O-])cc(Cl)c1-c1ccc(Cl)c([N+](=O)[O-])c1F,GJKRFYNXGDIVIM-UHFFFAOYSA-N
rxn:4:178779:227798,O=C(c1c(F)ccc(Cl)c1-c1ccc(Cl)c([N+](=O)[O-])c1F)C(F)(F)F,GOEVAYVVWUMDKV-UHFFFAOYSA-N
rxn:4:210187:227798,COc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc2ccnn12,HNIPNFMQSJFNCA-UHFFFAOYSA-N
rxn:4:195121:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(F)nc2C(F)F)c1F,WMMFAIZTFPTVSB-UHFFFAOYSA-N
rxn:4:217666:227798,CC(C)n1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(Cl)ncnc21,YLIVGJYPASMFAL-UHFFFAOYSA-N
rxn:4:202849:226132,COC(=O)c1cc(-c2ccc(C3(C#N)CC3)cc2C)c(C#N)[nH]1,BBPVSACEJSGBEZ-UHFFFAOYSA-N
rxn:4:202849:227154,COC(=O)c1cc(-c2ccc3c(C)n(C)nc3c2)c(C#N)[nH]1,XKEZVPAKDAVIBZ-UHFFFAOYSA-N
rxn:4:218147:223300,Cc1c[nH]c2ccc(-c3cc(F)cn4ncnc34)cc12,ZWLXJWOHVSCLIG-UHFFFAOYSA-N
rxn:4:201252:228330,CCOc1cc(-c2ccc(C#N)c(C(=O)OC)c2[N+](=O)[O-])cnc1F,UTAJOMUNYVWJLU-UHFFFAOYSA-N
rxn:4:181042:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(C(F)(F)F)cc(F)c2F)c1F,SQIQVTAMEGGDOU-UHFFFAOYSA-N
rxn:4:202849:225601,COC(=O)c1cc(-c2ccc(C3(C#N)CCC3)cc2F)c(C#N)[nH]1,KWBNFUGGTMFTMJ-UHFFFAOYSA-N
rxn:4:210086:227798,N#Cc1nccc2c(Cl)cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,GJIQDYUQDNGWMB-UHFFFAOYSA-N
rxn:4:194935:222952,C#Cc1cc(Cl)c(-c2cccc(NC(=O)C(F)(F)F)c2F)cn1,QZGBQIYKHBWVNQ-UHFFFAOYSA-N
rxn:4:206432:223300,Cc1c[nH]c2ccc(-c3cncc(S(=O)(=O)N4CCCC4)c3Cl)cc12,COTHJNKHFIICNN-UHFFFAOYSA-N
rxn:4:191396:227323,CCC(C)c1cc(-c2cc(Cl)c(F)c(CC#N)c2F)cnc1Cl,YKQWEYAFZSKXHW-UHFFFAOYSA-N
rxn:4:178754:227798,O=C(c1ccc(Cl)cc1-c1ccc(Cl)c([N+](=O)[O-])c1F)C(F)(F)F,YKAUNHMLGVOGER-UHFFFAOYSA-N
rxn:4:202849:228094,CCCOc1cncc(-c2cc(C(=O)OC)[nH]c2C#N)c1,RZCWHLOHGOEFPU-UHFFFAOYSA-N
rxn:4:220574:225573,COC(=O)c1cc(-c2cccc(N=[N+]=[N-])n2)cc(C2CC2)c1,FBNMDNXUUQABJN-UHFFFAOYSA-N
rxn:4:211503:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(Cl)c3cn[nH]c3c2)c1F,UVNHVKQWGAYLSA-UHFFFAOYSA-N
rxn:4:185819:223319,COC(=O)Cc1cc(C#N)c(F)c(-c2cc(C)c3[nH]ncc3c2)c1,LWSCMLVOXPPERR-UHFFFAOYSA-N
rxn:4:217475:223319,Cc1cc([N+](=O)[O-])c2nonc2c1-c1cc(C)c2[nH]ncc2c1,SBCWKACCFYCHGS-UHFFFAOYSA-N
rxn:4:211535:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(Cl)c3cncn3c2)c1F,BXTFIFLOAOAQMJ-UHFFFAOYSA-N
rxn:4:180945:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C(F)F)cc2Cl)c1F,AMQYXZRREMHDEY-UHFFFAOYSA-N
rxn:4:201252:227175,COC(=O)c1c(C#N)ccc(-c2ccc3c(Cl)nccc3c2)c1[N+](=O)[O-],QLHIJEDORUDHKZ-UHFFFAOYSA-N
rxn:4:202849:227810,CCC(C)c1ccc(-c2cc(C(=O)OC)[nH]c2C#N)cc1,XJUQCRIQKVWAMB-UHFFFAOYSA-N
rxn:4:206432:223319,Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)cc2cn[nH]c12,UAQLGGLXTOFQGC-UHFFFAOYSA-N
rxn:4:191396:226493,COCCOc1ccc(-c2cc(Cl)c(F)c(CC#N)c2F)c(Cl)c1,PBYVCRIPJOUBHJ-UHFFFAOYSA-N
rxn:4:210396:222772,COc1cc(-c2ccc(Cl)c(C(=O)NC3CCCC3)c2)cc2c(Cl)ncnc12,WOCQSSYQDSNXKM-UHFFFAOYSA-N
rxn:4:208036:225013,N#Cc1ncccc1-c1cc(-c2cncs2)cc(C2CC2)c1,ZNTDUUOFAWWYLX-UHFFFAOYSA-N
rxn:4:217551:226600,CCOc1c(F)c(C)cc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1F,SGKDLSRRJVITRB-UHFFFAOYSA-N
rxn:4:201265:228936,COC(=O)c1cc(-c2c(F)ncc(Cl)c2C)cc(C#N)c1[N+](=O)[O-],CVZOGMSAXRPIDC-UHFFFAOYSA-N
rxn:4:188778:228207,COC(=O)c1cc(-c2cc(C3CC3)cnc2F)cc(C)c1C#N,VNBWGPRDSXDKDE-UHFFFAOYSA-N
rxn:4:201252:228937,COC(=O)c1c(C#N)ccc(-c2c(F)cnc(Cl)c2C)c1[N+](=O)[O-],JJXQXJTYUVLPJY-UHFFFAOYSA-N
rxn:4:201265:227036,COC(=O)c1cc(-c2cc(C3CC3)ccc2C#N)cc(C#N)c1[N+](=O)[O-],DEDSWCQZBQSPAX-UHFFFAOYSA-N
rxn:4:215473:224256,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(Cl)c(C(=O)N2CCCCC2C)c1,TXEYIEGYCHMVPU-UHFFFAOYSA-N
rxn:4:208155:227798,O=[N+]([O-])c1cnc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1Cl,ZTNJSSNHIYIBKE-UHFFFAOYSA-N
rxn:4:214547:228410,COc1ccc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)c(Cl)c1F,KMXVIOOPVDEOHT-UHFFFAOYSA-N
rxn:4:188744:227442,COc1cc(-c2cncc(-c3ccoc3)c2)ccc1C=C[N+](=O)[O-],LCKIMKKGPBIFHV-UHFFFAOYSA-N
rxn:4:213484:227441,CCOC(=O)c1[nH]nc(-c2cnc(C3CCC3)c(Cl)c2)c1C#N,LBAQRYBOALIALO-UHFFFAOYSA-N
rxn:4:201252:229117,COC(=O)c1c(C#N)ccc(-c2ccnc(Cl)c2C)c1[N+](=O)[O-],FYBHDXYOUZMDLN-UHFFFAOYSA-N
rxn:4:191333:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(CC#N)c(Cl)c1,RXXSGGPUUNPYQK-UHFFFAOYSA-N
rxn:4:195165:225905,CON(C)C(=O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)c(Cl)c1,HEIXMVLVHYNRQC-UHFFFAOYSA-N
rxn:4:188744:228405,COc1cc(F)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)cc1Cl,RQMTYPBFMYJSKP-UHFFFAOYSA-N
rxn:4:191910:226043,COc1c(F)cc(Cl)c(-c2cc(F)c(C)cc2CC#N)c1[N+](=O)[O-],JHSWOEZLWFQSRQ-UHFFFAOYSA-N
rxn:4:214418:226545,CCCOc1c(Cl)ccc(-c2ncc(C(=O)OCC)nn2)c1F,CSSCCPXSEGUXCB-UHFFFAOYSA-N
rxn:4:204345:226931,CCOC(=O)c1cnc2cc(-c3c(C)ccc4ncccc34)cnc2c1Cl,UVGMEOQLWKLFMO-UHFFFAOYSA-N
rxn:4:189208:229135,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cc(Cl)ccc2F)cc1Cl,YWBZFRQAUZCFGA-UHFFFAOYSA-N
rxn:4:177298:222400,CC(C)OCc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(F)c1,UAGXLJNLIXWVDB-UHFFFAOYSA-N
rxn:4:210086:228929,N#Cc1nccc2c(Cl)cc(-c3cncc(C(F)F)c3)cc12,TYCHYGOMTCSPLV-UHFFFAOYSA-N
rxn:4:210269:228446,COc1cc(F)cc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c1Cl,XBRQWTSJNJIHIB-UHFFFAOYSA-N
rxn:4:217918:225013,Clc1ncnc(-c2cc(-c3cncs3)cc(C3CC3)c2)n1,POCODQAWJIHDDX-UHFFFAOYSA-N
rxn:4:188183:228951,O=[N+]([O-])c1c(F)ccc(-c2ccc(Cl)c(F)c2F)c1OC(F)F,OKNLEDFOKROOJT-UHFFFAOYSA-N
rxn:4:188033:227949,COC(=O)c1cc(-c2cc(C)c(C#N)c(C)c2)c(C#N)o1,ZOLYKGGSUUXKOE-UHFFFAOYSA-N
rxn:4:218182:227035,N#Cc1cc(-c2cc(F)c3cnc(Cl)nn23)cc(C2CC2)c1,QILGIPPMUSFXJW-UHFFFAOYSA-N
rxn:4:210269:228405,COc1cc(F)c(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])cc1Cl,IXCAPABRUKRMBP-UHFFFAOYSA-N
rxn:4:199060:227798,Cc1cc2c(-c3ccc(Cl)c([N+](=O)[O-])c3F)ccnc2cc1Cl,VQRJCKYDBWMPAZ-UHFFFAOYSA-N
rxn:4:191633:228380,N#Cc1ccc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c(F)c1Cl,WIYYHVVCEIJYBW-UHFFFAOYSA-N
rxn:4:217539:227676,COc1c(F)c(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)cc(C)c1Cl,CSPNFWNXHFDGQF-UHFFFAOYSA-N
rxn:4:192548:226337,N#Cc1cc(C2CC2)cc(-c2cncc(OC3CCOC3)c2)c1Cl,FFSORJWSCPLDBN-UHFFFAOYSA-N
rxn:4:192211:226340,N#Cc1cc(-c2cc(C3COC3)ccc2C#N)c(Cl)c(C2CC2)c1,SZLCZGHOQSYUST-UHFFFAOYSA-N
rxn:4:208164:227798,O=[N+]([O-])c1ncc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1F,FEABVPOWWYDTGG-UHFFFAOYSA-N
rxn:4:212428:228950,O=c1onc2n1-c1cc(-c3c(Cl)ccc(F)c3F)ccc1OC2,SEATVYVLONOABP-UHFFFAOYSA-N
rxn:4:210086:229334,N#Cc1nccc2c(Cl)cc(-c3cnoc3)cc12,PLHJLWNRUNJHKX-UHFFFAOYSA-N
rxn:4:217231:226043,COc1c(F)cc(Cl)c(-c2cccc3[nH]nc(C#N)c23)c1[N+](=O)[O-],XLTCASOKHSJGOQ-UHFFFAOYSA-N
rxn:4:202849:226844,COC(=O)c1cc(-c2ccnc(C(=O)C(F)(F)F)c2)c(C#N)[nH]1,QNBJDKGFEMNKRD-UHFFFAOYSA-N
rxn:4:218132:227323,CCC(C)c1cc(-c2c(Cl)ccc3nn[nH]c23)cnc1Cl,TXPGFKCTTVLLPS-UHFFFAOYSA-N
rxn:4:210086:228229,N#Cc1nccc2c(Cl)cc(-c3ccn(C4CC4)c(=O)c3)cc12,GSTVPFDZDCHOMT-UHFFFAOYSA-N
rxn:4:210095:228936,Cc1c(Cl)cnc(F)c1-c1cc(F)c2ccnc(C#N)c2c1,DJHGYMXBAGRWQH-UHFFFAOYSA-N
rxn:4:195472:223386,Cc1cc(C#N)c(F)c(-c2cc(/C=N/O)ccc2Cl)c1,HEQOXTBMOGVKCZ-UFWORHAWSA-N
rxn:4:188609:226935,CCOc1cc(F)c(-c2ccc3cncc(C)c3c2)c([N+](=O)[O-])c1,HWQLRYDGPWTGFO-UHFFFAOYSA-N
rxn:4:218105:227462,Clc1ncc2ccc(-c3cnc4c(Cl)nccc4c3)n2n1,KKYPTAOZKIDFMA-UHFFFAOYSA-N
rxn:4:220296:229032,Cc1ccc(-c2ccc(Cc3nnn[nH]3)cc2)c(Cl)c1,BPWJTLZBKKUHDV-UHFFFAOYSA-N
rxn:4:188617:227176,CCOc1cc(F)c(-c2ccc3ccnc(Cl)c3c2)cc1[N+](=O)[O-],KBWIOZMRXCRFLA-UHFFFAOYSA-N
rxn:4:199454:229096,CCOC(=O)Cc1ccc(-c2cc(C)cnc2Cl)c([N+](=O)[O-])c1C#N,RFFHTHXQLXPEPF-UHFFFAOYSA-N
rxn:4:188608:226935,CCOc1ccc(-c2ccc3cncc(C)c3c2)c(F)c1[N+](=O)[O-],ARMBUZYLMJXXSV-UHFFFAOYSA-N
rxn:4:201252:227172,COC(=O)c1c(C#N)ccc(-c2ccc(F)c3cnccc23)c1[N+](=O)[O-],VRZUDLCKOJVDDK-UHFFFAOYSA-N
rxn:4:210271:225817,O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)c(C3CC3)c2)c2cnc(Cl)cc12,UXLJMFOLAJXWPV-UHFFFAOYSA-N
rxn:4:202849:228548,CCCc1cncc(-c2cc(C(=O)OC)[nH]c2C#N)c1,ISMUDJZVIFWFCX-UHFFFAOYSA-N
rxn:4:201252:227159,COC(=O)c1c(C#N)ccc(-c2ccc(C)c3nccnc23)c1[N+](=O)[O-],FOKJJHGAKZVAAY-UHFFFAOYSA-N
rxn:4:220436:228449,CSc1cc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c(F)cc1Cl,PAAURJYJHAZCFJ-UHFFFAOYSA-N
rxn:4:212337:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(C)n[nH]c2c1,DTOIUOZJZVGRSF-UHFFFAOYSA-N
rxn:4:210086:229163,COc1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)cnn1,ZKAYUFHIUXDFQU-UHFFFAOYSA-N
rxn:4:192022:226340,N#Cc1cc(-c2ccnc(OC3COC3)c2)c(Cl)c(C2CC2)c1,DIFRJGYPQJTPLW-UHFFFAOYSA-N
rxn:4:208319:226326,Cc1cc(-c2cccc(C3(C#N)CC3)c2F)c(C#N)nc1Cl,CVEFIJGOXFACDC-UHFFFAOYSA-N
rxn:4:218182:229011,Fc1cc(-c2ccc(C3CC3)s2)n2nc(Cl)ncc12,RWVOYYZVUYMGMW-UHFFFAOYSA-N
rxn:4:210269:228427,COc1ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c(F)c1Cl,TVRSEBCIGZNCHX-UHFFFAOYSA-N
rxn:4:185770:226043,COc1c(F)cc(Cl)c(-c2ccc(OCCON)c(Cl)c2)c1[N+](=O)[O-],DVFRGNYGUXUINI-UHFFFAOYSA-N
rxn:4:202849:226865,COC(=O)c1cc(-c2ccc(Cl)c(OC(F)(F)F)c2)c(C#N)[nH]1,FHCISXYSNBJOAW-UHFFFAOYSA-N
rxn:4:181009:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(C(F)F)cc(F)c2F)c1F,WGZKYFVHWFLRCR-UHFFFAOYSA-N
rxn:4:201252:229175,COC(=O)c1c(C#N)ccc(-c2ccnc(Cl)c2F)c1[N+](=O)[O-],JQVVILFSRHZURS-UHFFFAOYSA-N
rxn:4:176558:226336,N#Cc1cc(-c2ccc(OC[C@@H]3CO3)cc2F)c(Cl)cc1C1CC1,ZQKWWASKBVGQAT-CQSZACIVSA-N
rxn:4:210086:225091,CCCCOc1c(OC)ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1F,ZTMMXOXBDLLCKR-UHFFFAOYSA-N
rxn:4:210086:227960,N#Cc1nccc2c(Cl)cc(-c3ccncc3C3CCC3)cc12,NKJCFKJKGSBHNP-UHFFFAOYSA-N
rxn:4:197380:227798,COc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2ccncc12,APDVICUERZYDRN-UHFFFAOYSA-N
rxn:4:218167:225602,N#CC1(c2ccc(F)c(-c3c[nH]c4cnc(Cl)nc34)c2)CCC1,NOLOPWWEUPJBGZ-UHFFFAOYSA-N
rxn:4:218167:227571,CCOc1cc(F)c(-c2c[nH]c3cnc(Cl)nc23)cc1Cl,JGWXZEPMUQGBQX-UHFFFAOYSA-N
rxn:4:191918:228685,CCc1cc(C#N)c(Cl)c(-c2cncc(COC)c2)c1,MXBFACLYCZKOLI-UHFFFAOYSA-N
rxn:4:202849:228542,CCCCc1ccc(-c2cc(C(=O)OC)[nH]c2C#N)s1,INUPHLOVKWUBDN-UHFFFAOYSA-N
rxn:4:210459:228199,Cc1cc(-c2cn(C3CCC3)nc2C)c2ccnc(C#N)c2c1Cl,NYFAJCKUHWHFTI-UHFFFAOYSA-N
rxn:4:196133:226337,N#Cc1cc(C2CC2)cc(-c2cnc(C3COCCO3)s2)c1Cl,WNOUBMBQVCOWNX-UHFFFAOYSA-N
rxn:4:199040:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2ccncc12,CGBMIOMYQXCVGK-UHFFFAOYSA-N
rxn:4:199457:229096,CCOC(=O)Cc1ccc(-c2cc(C)cnc2Cl)c(C#N)c1[N+](=O)[O-],UJQNQIDFIMBKJU-UHFFFAOYSA-N
rxn:4:211350:226340,N#Cc1cc(-c2csc3cnc(Cl)nc23)c(Cl)c(C2CC2)c1,QYUJBPNQTSBQKW-UHFFFAOYSA-N
rxn:4:196522:227283,N#Cc1cc(-c2cncc(C3CCOC3)c2)cc(C2CC2)n1,QZHQFXMHQPQMBF-UHFFFAOYSA-N
rxn:4:184295:226340,COCCOc1ccc(C#N)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1F,MRFAUYQXUVECML-UHFFFAOYSA-N
rxn:4:216026:227787,COc1cc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c2c(C#N)cnn2c1,VEHZPBZIGLLIOM-UHFFFAOYSA-N
rxn:4:215391:228268,CSc1c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc(C)c1F,LKFRTEGSTPTUNW-UHFFFAOYSA-N
rxn:4:217236:226043,COc1c(F)cc(Cl)c(-c2c[nH]c3ccnc(C#N)c23)c1[N+](=O)[O-],UQGPNXKMQFOSEJ-UHFFFAOYSA-N
rxn:4:212140:223385,Cc1c(F)cc(-c2cc(C=NO)ccc2Cl)c2cn[nH]c12,MEXUFTSGBYGORU-UHFFFAOYSA-N
rxn:4:188744:228570,COc1cc(-c2cncc(C3CC3)c2)ccc1C=C[N+](=O)[O-],LLFUSJKHLJIZFF-UHFFFAOYSA-N
rxn:4:205365:229119,Cc1cncc(-c2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1Cl,QULHWUBNMNMJTD-UHFFFAOYSA-N
rxn:4:201265:228690,CCOc1cncc(-c2cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c2)c1,MRNKRDYXBPPXHD-UHFFFAOYSA-N
rxn:4:195165:227793,O=[N+]([O-])c1cc(-c2ccc(F)c([N+](=O)[O-])c2Cl)c(F)cc1Cl,KVTUCEBERGDZSM-UHFFFAOYSA-N
rxn:4:202849:223217,COC(=O)c1cc(-c2ccc3c(=O)[nH]ccc3c2)c(C#N)[nH]1,UGKPHTOTDFTNRE-UHFFFAOYSA-N
rxn:4:216511:227798,Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C#N)nn1C,KIZHBVNXAVSIRX-UHFFFAOYSA-N
rxn:4:207987:227798,N#Cc1nc(Cl)sc1-c1ccc(Cl)c([N+](=O)[O-])c1F,DGOWMJBDKPIEFV-UHFFFAOYSA-N
rxn:4:185704:226340,N#CCC(=O)Cc1cccc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,LWEZHMMQUOXUPG-UHFFFAOYSA-N
rxn:4:210086:229101,Cc1ccnc(Cl)c1-c1cc(Cl)c2ccnc(C#N)c2c1,MOOGDNIFQCCHNH-UHFFFAOYSA-N
rxn:4:217302:228402,COc1c(Cl)ccc(-c2cc(F)cc3[nH]nc(C#N)c23)c1F,KXERTPOGRRQJGB-UHFFFAOYSA-N
rxn:4:204979:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cnc(OC(F)F)cn2)c1F,YTRPAZDQKKVNSA-UHFFFAOYSA-N
rxn:4:188714:226340,N#Cc1cc(-c2cncc(OCC3CC3)c2)c(Cl)c(C2CC2)c1,GKIUKCWBAOCAIR-UHFFFAOYSA-N
rxn:4:188033:226923,COC(=O)c1cc(-c2cc(C)c(C3CC3)cc2C)c(C#N)o1,LXHBJRUFYXLOHL-UHFFFAOYSA-N
rxn:4:217221:227026,N#Cc1ccc(-c2ccc([N+](=O)[O-])c3nonc23)cc1C1CC1,DKBUZPXZONUNIL-UHFFFAOYSA-N
rxn:4:220436:228432,CSc1c(Cl)ccc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1F,XNHJIBIMYRWTSW-UHFFFAOYSA-N
rxn:4:217221:228633,Cc1cc(-c2ccc([N+](=O)[O-])c3nonc23)cc(C)c1Cl,PIPKHSLRNFQAQO-UHFFFAOYSA-N
rxn:4:212257:227779,Cc1ccc2cnc(Cl)nc2c1-c1cc([N+](=O)[O-])cc(F)c1F,CCULMWXFPSGCMV-UHFFFAOYSA-N
rxn:4:180974:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(F)cc(C(F)F)c2F)c1F,VUADGAUHEOBRCY-UHFFFAOYSA-N
rxn:4:220436:228440,COc1cc(Cl)c(F)c(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1,VBMFHKPXCGCHBA-UHFFFAOYSA-N
rxn:4:212428:229324,O=c1onc2n1-c1cc(-c3cc(Cl)cs3)ccc1OC2,OMTRECPPYXSCFZ-UHFFFAOYSA-N
rxn:4:210086:223024,CCCNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1F,RXEGRPFHZXRHPX-UHFFFAOYSA-N
rxn:4:199107:227779,Cc1ccc(-c2cc([N+](=O)[O-])cc(F)c2F)c2cc(Cl)ncc12,NIRSYYICABWNID-UHFFFAOYSA-N
rxn:4:195608:227555,CCOc1c(Cl)ccc(-c2cc(C)cc([N+](=O)[O-])c2Cl)c1F,FFBKTXGXFQDRDU-UHFFFAOYSA-N
rxn:4:217510:227798,Cn1nc(C#N)c2cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)ccc21,FNCNVUJAKLFMFJ-UHFFFAOYSA-N
rxn:4:220837:227445,N#Cc1ncnc2[nH]cc(-c3cnc(Cl)c(C4CCC4)c3)c12,XYCQWOBUSZQHPP-UHFFFAOYSA-N
rxn:4:178768:228378,N#Cc1ccc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c(F)c1F,LKEWLVUWAUNCGN-UHFFFAOYSA-N
rxn:4:179726:226340,N#Cc1cc(-c2cc(OC3CCC3)cc(Cl)c2F)c(Cl)c(C2CC2)c1,ADKBBJYAUTUJRV-UHFFFAOYSA-N
rxn:4:217221:228849,Cc1cc(-c2ccc([N+](=O)[O-])c3nonc23)cc(Cl)c1F,DDTJUXQXSAJQTQ-UHFFFAOYSA-N
rxn:4:201250:228249,COC(=O)c1cc(C#N)cc(-c2cc(C)c(OC)c(Cl)c2)c1[N+](=O)[O-],PLFJTOTVEJNYRH-UHFFFAOYSA-N
rxn:4:212428:229323,O=c1onc2n1-c1cc(-c3csc(Cl)c3)ccc1OC2,UKCNVPALOLYRSV-UHFFFAOYSA-N
rxn:4:176520:226337,N#Cc1cc(C2CC2)cc(-c2ccc(OCC3CO3)cc2)c1Cl,ZJEYEUGTVRNUKD-UHFFFAOYSA-N
rxn:4:197422:225387,COc1ccc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2F)c2cc(Cl)ncc12,MYYRJJCKMDUTNO-UHFFFAOYSA-N
rxn:4:200133:229106,COC(=O)Cc1c(C#N)ccc(-c2cc(C)cnc2F)c1[N+](=O)[O-],NRPLRKYLIAVPKW-UHFFFAOYSA-N
rxn:4:192208:226340,N#Cc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)cc(C2COC2)c1,QIWFHPXGXHHKGL-UHFFFAOYSA-N
rxn:4:208303:227798,Cc1cnc(C#N)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1,CEEOKCAXWYEWHQ-UHFFFAOYSA-N
rxn:4:201250:229024,COC(=O)c1cc(C#N)cc(-c2cnc(C)c(C)c2)c1[N+](=O)[O-],BBPCEPCFZXUFCB-UHFFFAOYSA-N
rxn:4:220437:228427,COc1ccc(-c2cc([N+](=O)[O-])c3c(C#N)n[nH]c3c2)c(F)c1Cl,ADZMPYSTPZCMAZ-UHFFFAOYSA-N
rxn:4:208391:227798,Cc1cnc([N+](=O)[O-])c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1,YXUMWXRQYXUTQX-UHFFFAOYSA-N
rxn:4:185770:227734,Cc1c(-c2ccc(OCCON)c(Cl)c2)cc(Cl)cc1[N+](=O)[O-],YCJQSDMXPITDLW-UHFFFAOYSA-N
rxn:4:202849:226707,COC(=O)c1cc(-c2cnc(Cl)c(-c3ccco3)c2)c(C#N)[nH]1,POHLWTJKHZDUHA-UHFFFAOYSA-N
rxn:4:188744:229026,COc1cc(-c2cc(C)ncc2C)ccc1C=C[N+](=O)[O-],FKAFGSPBQCQORV-UHFFFAOYSA-N
rxn:4:188744:228689,CCOc1ccncc1-c1ccc(C=C[N+](=O)[O-])c(OC)c1,WMZJYPLJIFOAJG-UHFFFAOYSA-N
rxn:4:217356:226346,Cc1cc(OC(C)C)c(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1,UOVYGISJRVOJLA-UHFFFAOYSA-N
rxn:4:191767:227176,COc1ccc(-c2ccc3ccnc(Cl)c3c2)c(Cl)c1[N+](=O)[O-],PYZHGRFEXFYUGH-UHFFFAOYSA-N
rxn:4:200137:228925,COC(=O)Cc1ccc(-c2cc(SC)cnc2F)c(C#N)c1[N+](=O)[O-],VEVOHSJRJADXJH-UHFFFAOYSA-N
rxn:4:200137:228207,COC(=O)Cc1ccc(-c2cc(C3CC3)cnc2F)c(C#N)c1[N+](=O)[O-],DCKXQPAUTZRPHY-UHFFFAOYSA-N
rxn:4:200137:229096,COC(=O)Cc1ccc(-c2cc(C)cnc2Cl)c(C#N)c1[N+](=O)[O-],GLJPOPWVRIXUGO-UHFFFAOYSA-N
rxn:4:212036:227798,Cc1c[nH]c2ncc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,TWNHFBXIILQIKM-UHFFFAOYSA-N
rxn:4:211895:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2cn[nH]c2c1,CLGNEWLBVFYJIE-UHFFFAOYSA-N
rxn:4:217512:227798,Cc1cc2[nH]nc(C#N)c2cc1-c1ccc(Cl)c([N+](=O)[O-])c1F,LJFSEHZGUDQGMZ-UHFFFAOYSA-N
rxn:4:200138:229106,COC(=O)Cc1cc(C#N)c(-c2cc(C)cnc2F)c([N+](=O)[O-])c1,BAUNMTMYIZZHPO-UHFFFAOYSA-N
rxn:4:210095:223115,CC(=O)NCCc1ccc(-c2cc(F)c3ccnc(C#N)c3c2)cc1,VBEFCPRHIKCSKG-UHFFFAOYSA-N
rxn:4:200137:228936,COC(=O)Cc1ccc(-c2c(F)ncc(Cl)c2C)c(C#N)c1[N+](=O)[O-],ZDSFHFPPHXHGDW-UHFFFAOYSA-N
rxn:4:178684:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(OC(F)F)cc(F)c2F)c1F,PVKXGCITGAPZMP-UHFFFAOYSA-N
rxn:4:202849:227676,COC(=O)c1cc(-c2cc(C)c(Cl)c(OC)c2F)c(C#N)[nH]1,NMDDHVNEKAKPMJ-UHFFFAOYSA-N
rxn:4:210271:225603,N#CC1(c2cccc(-c3ccc([N+](=O)[O-])c4cc(Cl)ncc34)c2F)CCC1,XCEIPHGPXIXVOI-UHFFFAOYSA-N
rxn:4:198625:222772,O=C(NC1CCCC1)c1cc(-c2ccc3ccnc(Cl)c3c2)ccc1Cl,JNADPRZFYWBUFK-UHFFFAOYSA-N
rxn:4:217356:226242,CCCCOc1ccc(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1,WTPTUSTWNYVEMZ-UHFFFAOYSA-N
rxn:4:210271:228584,O=[N+]([O-])c1ccc(-c2ccnc(C3CC3)c2)c2cnc(Cl)cc12,BHMXHMWYOYUDOG-UHFFFAOYSA-N
rxn:4:210005:228216,N#Cc1nccc2ccc(-c3cncc(C4CC4)c3Cl)cc12,FSIAJLRECHOVLN-UHFFFAOYSA-N
rxn:4:195608:227676,COc1c(F)c(-c2cc(C)cc([N+](=O)[O-])c2Cl)cc(C)c1Cl,CKBPCIYCWYKBQP-UHFFFAOYSA-N
rxn:4:201265:228234,COC(=O)c1cc(-c2c(C3CC3)ccnc2F)cc(C#N)c1[N+](=O)[O-],IWPNIOLXANRLOQ-UHFFFAOYSA-N
rxn:4:188608:226929,CCOc1ccc(-c2ccc(C)c3ncccc23)c(F)c1[N+](=O)[O-],BGDQYTGCGLRSTF-UHFFFAOYSA-N
rxn:4:192024:227283,N#Cc1cc(-c2cc(OC3COC3)ccn2)cc(C2CC2)n1,AAPBVEXQSGBMDN-UHFFFAOYSA-N
rxn:4:202879:228380,N#CCc1cc(-c2ccc(C#N)c(Cl)c2F)ccc1[N+](=O)[O-],LDVUCNKIFZSIEZ-UHFFFAOYSA-N
rxn:4:217356:225765,CC(C)COc1c(F)ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,BCQOKLNMVLMWEE-UHFFFAOYSA-N
rxn:4:196522:228204,Cc1cc(C#N)c(F)c(-c2cncc(C3CCOC3)c2)c1,ORLQLHXMTSTDEN-UHFFFAOYSA-N
rxn:4:208318:226043,COc1c(F)cc(Cl)c(-c2c(C)cc(Cl)nc2C#N)c1[N+](=O)[O-],MROAWUIYPNZOPX-UHFFFAOYSA-N
rxn:4:210271:227835,Cc1ccc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)cc1C1CC1,QNTSSYMCPPFDGW-UHFFFAOYSA-N
rxn:4:201252:229288,COC(=O)c1c(C#N)ccc(-c2ccc(C)s2)c1[N+](=O)[O-],XRTNLIURBRUMFJ-UHFFFAOYSA-N
rxn:4:210095:228995,CCc1cncc(-c2cc(F)c3ccnc(C#N)c3c2)c1,GHZCQWXQNVVNOE-UHFFFAOYSA-N
rxn:4:199108:227793,Cc1ccc2cnc(Cl)cc2c1-c1cc([N+](=O)[O-])c(Cl)cc1F,AALIDSDTCLMTTF-UHFFFAOYSA-N
rxn:4:176558:226337,N#Cc1cc(C2CC2)cc(-c2ccc(OC[C@@H]3CO3)cc2F)c1Cl,AAKVGIKAMVTFJO-OAHLLOKOSA-N
rxn:4:201250:229125,COC(=O)c1cc(C#N)cc(-c2cncc(C)c2F)c1[N+](=O)[O-],WTKKZMRSXCCXGY-UHFFFAOYSA-N
rxn:4:188408:223282,CC(C#N)Oc1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1Cl,HYITVHXEKAKDJE-UHFFFAOYSA-N
rxn:4:205038:228837,Cc1ccc(-c2cc(F)c(C#N)c([N+](=O)[O-])c2)c(F)c1Cl,WGRQPASTMVOENS-UHFFFAOYSA-N
rxn:4:210086:229225,CCn1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)cn1,IIIVXVSGLZGQEM-UHFFFAOYSA-N
rxn:4:191769:223385,COc1c(-c2cc(C=NO)ccc2Cl)cc(Cl)cc1[N+](=O)[O-],NTZQQQJKWAOHLT-UHFFFAOYSA-N
rxn:4:202849:226938,COC(=O)c1cc(-c2ccc3c(C)nccc3c2)c(C#N)[nH]1,LBXKIIQSAYXCAF-UHFFFAOYSA-N
rxn:4:212428:229188,O=c1onc2n1-c1cc(-c3ccnc(F)c3F)ccc1OC2,UBFXCYDYEPDWED-UHFFFAOYSA-N
rxn:4:208307:227798,Cc1ccnc(C#N)c1-c1ccc(Cl)c([N+](=O)[O-])c1F,SMZDTTIHUOTXJV-UHFFFAOYSA-N
rxn:4:211645:227686,COc1ccc(-c2cc(F)cc3[nH]nc(Cl)c23)cc1[N+](=O)[O-],RTBJVMDRXAGEFR-UHFFFAOYSA-N
rxn:4:207974:227798,N#Cc1ncsc1-c1ccc(Cl)c([N+](=O)[O-])c1F,JAHBICFHAKRXGL-UHFFFAOYSA-N
rxn:4:188432:228207,COC(=O)c1cc(-c2cc(C3CC3)cnc2F)ccc1[N+](=O)[O-],FEWVFVKNVWHCMX-UHFFFAOYSA-N
rxn:4:210459:226854,COc1ccc(F)c(-c2cc(C)c(Cl)c3c(C#N)nccc23)c1[N+](=O)[O-],TULJQAWEEUMPTJ-UHFFFAOYSA-N
rxn:4:208303:226326,Cc1cnc(C#N)c(-c2cccc(C3(C#N)CC3)c2F)c1,LULRYLDDYDLQLG-UHFFFAOYSA-N
rxn:4:210086:228132,N#CCc1cccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1F,AMQBNRVLGFGJTG-UHFFFAOYSA-N
rxn:4:210086:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)c3ccnc(C#N)c3c2)c1[N+](=O)[O-],UNZXOAIHVYPGFE-UHFFFAOYSA-N
rxn:4:217502:226854,COc1ccc(F)c(-c2cc(C)c3c(C#N)n[nH]c3c2)c1[N+](=O)[O-],ZVXVYEUJZMHXAR-UHFFFAOYSA-N
rxn:4:208087:228384,N#Cc1cc(F)c(-c2ccc(-c3nccs3)s2)cn1,BTARMVRPTQPNRX-UHFFFAOYSA-N
rxn:4:196161:226337,N#Cc1cc(C2CC2)cc(-c2cncc(C3OCCO3)c2)c1Cl,WQZOKKXLNZNVLC-UHFFFAOYSA-N
rxn:4:191508:227323,CCC(C)c1cc(-c2cncc(C(=O)OC)c2Cl)cnc1Cl,DHPLXKZZZWMEPI-UHFFFAOYSA-N
rxn:4:188589:226340,CC(F)(F)COc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,POSGVMXMGFACMV-UHFFFAOYSA-N
rxn:4:188494:227952,COC(=O)c1c(F)cc(-c2cc(C)c(C#N)cc2C)c([N+](=O)[O-])c1F,NQCWWQGNFMIWEK-UHFFFAOYSA-N
rxn:4:191633:227571,CCOc1cc(F)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)cc1Cl,KQLIZAIVOCTINR-UHFFFAOYSA-N
rxn:4:201252:229075,COC(=O)c1c(C#N)ccc(-c2cc(C)c(C#N)s2)c1[N+](=O)[O-],CDSGXXIEHWGWKG-UHFFFAOYSA-N
rxn:4:201252:229068,COC(=O)c1c(C#N)ccc(-c2cnccc2OC)c1[N+](=O)[O-],PTFKTBSRTICQQN-UHFFFAOYSA-N
rxn:4:201252:228772,CCc1c(-c2ccc(C#N)c(C(=O)OC)c2[N+](=O)[O-])ccnc1F,FISWAVXBBNZEPF-UHFFFAOYSA-N
rxn:4:188579:226340,CC(=O)C(C#N)c1cccc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,YYHNZKJQXYCLRT-UHFFFAOYSA-N
rxn:4:199107:225387,Cc1ccc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2F)c2cc(Cl)ncc12,RKRYBKLZQWHDQN-UHFFFAOYSA-N
rxn:4:218400:226043,COc1c(F)cc(Cl)c(-c2nn(C)c3nccc(Cl)c23)c1[N+](=O)[O-],MNWUVVGTDSLZKU-UHFFFAOYSA-N
rxn:4:202849:228716,COC(=O)c1cc(-c2cnc(C#N)c(C)c2)c(C#N)[nH]1,AJTYKXKHUVETNT-UHFFFAOYSA-N
rxn:4:199107:228309,COc1cc(-c2ccc(C)c3cnc(Cl)cc23)cc(C#N)n1,LZFMMHYVOLDVBF-UHFFFAOYSA-N
rxn:4:178777:226043,COc1c(F)cc(Cl)c(-c2ccc(F)c(C(=O)C(F)(F)F)c2Cl)c1[N+](=O)[O-],CJCHGUTVTQRGOY-UHFFFAOYSA-N
rxn:4:201252:227396,COC(=O)c1c(C#N)ccc(-c2ccnc(-c3cccs3)c2)c1[N+](=O)[O-],DQBZKMXXOJBNTN-UHFFFAOYSA-N
rxn:4:201252:227414,COC(=O)c1c(C#N)ccc(-c2ccc(-c3ccncc3)s2)c1[N+](=O)[O-],JQCRFZMZAVJRBN-UHFFFAOYSA-N
rxn:4:199107:227233,COc1cc(-c2ccc(C)c3cnc(Cl)cc23)ccc1CC#N,CVXMCFLJYKUBOJ-UHFFFAOYSA-N
rxn:4:210300:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(C(F)(F)F)cc3cnc(Cl)nc23)c1F,XKNJUFFBBDIPSL-UHFFFAOYSA-N
rxn:4:212428:228943,O=c1onc2n1-c1cc(-c3c(F)ccc(Cl)c3F)ccc1OC2,WRZMSKITCRWUSA-UHFFFAOYSA-N
rxn:4:195608:227527,CCOc1ccc(F)c(-c2cc(C)cc([N+](=O)[O-])c2Cl)c1Cl,AYRKYHKWTWILND-UHFFFAOYSA-N
rxn:4:217356:227527,CCOc1ccc(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1Cl,NIYRNLXLAJJZOQ-UHFFFAOYSA-N
rxn:4:220436:227527,CCOc1ccc(F)c(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1Cl,RTPIQVOGDCQOAZ-UHFFFAOYSA-N
rxn:4:191633:227445,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cnc(Cl)c(C3CCC3)c2)c1F,YYCZJLJHXCXPPQ-UHFFFAOYSA-N
rxn:4:191633:227780,O=[N+]([O-])c1ccc(F)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1F,HCOURNYFHQRAGO-UHFFFAOYSA-N
rxn:4:191852:228773,CCc1cc(-c2cc(C(=O)OC)[nH]c2C)cnc1Cl,ZHFQKISBAIVMKK-UHFFFAOYSA-N
rxn:4:210300:227793,O=[N+]([O-])c1cc(-c2cc(C(F)(F)F)cc3cnc(Cl)nc23)c(F)cc1Cl,BHOXYJBTOZGUPE-UHFFFAOYSA-N
rxn:4:188185:228647,Cc1cc(C)c(-c2ccc([N+](=O)[O-])c(OC(F)F)c2F)cc1Cl,LOELHWJKHFPGOA-UHFFFAOYSA-N
rxn:4:195777:222863,CCCCNC(=O)c1cc(-c2cncc(C3CC3)c2)ccc1Cl,NPBVDSJJODGIKI-UHFFFAOYSA-N
rxn:4:188187:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(F)c(OC(F)F)c2[N+](=O)[O-])c1F,HSBTVTDUJFLDDR-UHFFFAOYSA-N
rxn:4:188595:228842,CCOc1c(Cl)cc(-c2ccc(Cl)c(F)c2C)cc1[N+](=O)[O-],OXCWVQWTNVIAGX-UHFFFAOYSA-N
rxn:4:210086:223039,CC(C)NC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1F,ZNILSZFKMZLGRD-UHFFFAOYSA-N
rxn:4:191658:227106,CCC(=O)c1cc(-c2cc(C3CC3)c(C)cc2F)c[nH]1,ZZRLVBOEVLTDCE-UHFFFAOYSA-N
rxn:4:188600:229029,CCOc1c(F)cc(-c2ccc(F)c(C)c2)cc1[N+](=O)[O-],PIPIRNDZNDITMZ-UHFFFAOYSA-N
rxn:4:192490:228844,Cc1c(-c2ccc(CN(C)C)c(Cl)c2)ccc(F)c1F,YKBJQZCCYPLZAZ-UHFFFAOYSA-N
rxn:4:217551:225912,CCCOc1c(F)cc(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1F,FETLVWKLVZPRRA-UHFFFAOYSA-N
rxn:4:202849:223365,COC(=O)c1cc(-c2cc3[nH]ncc3cc2F)c(C#N)[nH]1,PCCSQIXKNZJEBK-UHFFFAOYSA-N
rxn:4:208435:223005,FC1(F)CC1n1cnc(-c2ccc(C3CCNCC3)c(Cl)c2)c1,WYNMCDPLMJRJPQ-UHFFFAOYSA-N
rxn:4:199107:225884,Cc1ccc(-c2ccc(C3COCCO3)c(F)c2)c2cc(Cl)ncc12,ZBSQEMCVFOXEEU-UHFFFAOYSA-N
rxn:4:199107:226000,CC(=O)Oc1ccc(-c2ccc(C)c3cnc(Cl)cc23)cc1[N+](=O)[O-],UBUSDXWNAHSFGX-UHFFFAOYSA-N
rxn:4:201252:228034,COC(=O)c1c(C#N)ccc(-c2cccc3nccnc23)c1[N+](=O)[O-],DQTNYRQNESNDSM-UHFFFAOYSA-N
rxn:4:178984:226043,CCSc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1Cl,LOOJPMRHSMKONA-UHFFFAOYSA-N
rxn:4:202849:227300,COC(=O)c1cc(-c2cncc(OC3CCC3)c2)c(C#N)[nH]1,PEGFLISMVYYTHL-UHFFFAOYSA-N
rxn:4:202849:223085,COC(=O)c1cc(-c2cnc(Cl)c(N3CCC(O)C3)c2)c(C#N)[nH]1,GAQDWQZOPFVJJE-UHFFFAOYSA-N
rxn:4:191396:229117,Cc1c(-c2cc(Cl)c(F)c(CC#N)c2F)ccnc1Cl,HAHNYQSSHZKXGD-UHFFFAOYSA-N
rxn:4:202849:227192,COC(=O)c1cc(-c2ccc3c(Cl)ccnc3c2)c(C#N)[nH]1,UOKAKURDUQOCDF-UHFFFAOYSA-N
rxn:4:188744:223444,CNc1cc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)ccn1,XGJKRLWRFASFFY-UHFFFAOYSA-N
rxn:4:205393:227323,CCC(C)c1cc(-c2c[nH]c(C(=O)N(C)C)c2)cnc1Cl,RRQNTROJSGWWJJ-UHFFFAOYSA-N
rxn:4:179026:226043,CCOc1c(F)ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,QSCVBXWNOAHKKD-UHFFFAOYSA-N
rxn:4:217221:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc([N+](=O)[O-])c3nonc23)c1F,IWBQYHASCOPAAS-UHFFFAOYSA-N
rxn:4:220837:228147,CCCc1cc(-c2c[nH]c3ncnc(C#N)c23)cnc1Cl,WVSOVIJIXJOPID-UHFFFAOYSA-N
rxn:4:193270:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(F)c(S(=O)(=O)N3CCCC3)cc2F)c1F,XPARVMSDTSBXHK-UHFFFAOYSA-N
rxn:4:188744:223367,COc1cc(-c2cnc3[nH]ccc3c2F)ccc1C=C[N+](=O)[O-],HLGSHFKURLMPLW-UHFFFAOYSA-N
rxn:4:208728:223319,Cc1cc(-c2cnc(Cl)c(S(C)(=N)=O)c2)cc2cn[nH]c12,YYMFQOIYRXTEAC-UHFFFAOYSA-N
rxn:4:178737:227798,O=C(c1cc(Cl)ccc1-c1ccc(Cl)c([N+](=O)[O-])c1F)C(F)F,YQZYUIFKIQYJEG-UHFFFAOYSA-N
rxn:4:179392:226043,COc1c(F)cc(Cl)c(-c2ccc(OC3COC3)c(Cl)c2)c1[N+](=O)[O-],CZEKDOVIYLCBAG-UHFFFAOYSA-N
rxn:4:217536:223319,CCn1cc(-c2cc(C)c3[nH]ncc3c2)c2ncnc(Cl)c21,RLPPRCNMKVYPQZ-UHFFFAOYSA-N
rxn:4:188509:226340,N#Cc1cc(-c2cccc(CCON)c2)c(Cl)c(C2CC2)c1,FDHUTRMJDXEQEZ-UHFFFAOYSA-N
rxn:4:196041:227110,Cc1cc(Cl)c(-c2ccc(F)cc2C2=NOC(=O)C2)cc1C1CC1,SAFAKNWJWZGZKT-UHFFFAOYSA-N
rxn:4:202849:225934,COC(=O)c1cc(-c2cnc(C(F)(F)F)c(C3CC3)c2)c(C#N)[nH]1,LPQJAHHSKIVTKO-UHFFFAOYSA-N
rxn:4:211982:226043,COc1c(F)cc(Cl)c(-c2cn(C)c3cnccc23)c1[N+](=O)[O-],QYSZYYYYXCUTFL-UHFFFAOYSA-N
rxn:4:188744:226842,COc1cc(-c2cncc(C(=O)C(F)(F)F)c2)ccc1C=C[N+](=O)[O-],FXRPPLDHWVSSKG-UHFFFAOYSA-N
rxn:4:188230:223328,COC(=O)c1cc(C#N)cc(-c2cnc3[nH]cc(C)c3c2)c1,GYRKPTRJOVIRBC-UHFFFAOYSA-N
rxn:4:192180:226043,COc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(C)c1[N+](=O)[O-],MKOVWNICHQXVTI-UHFFFAOYSA-N
rxn:4:178282:227070,CCOc1cc(C)c(C)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,NNDQADKAVPIAKL-UHFFFAOYSA-N
rxn:4:182019:227110,Cc1cc(Cl)c(-c2ccc(C3CC(=O)CC(=O)C3)cc2)cc1C1CC1,POPMCUGZHUICPM-UHFFFAOYSA-N
rxn:4:191574:223386,COc1c(C#N)cc(F)cc1-c1cc(/C=N/O)ccc1Cl,SQIRKOLRGUSHQA-UFWORHAWSA-N
rxn:4:205115:227832,COc1cc(C#N)ncc1-c1ccc(C2CC2)cc1C,MOHAZKDSSSDKJB-UHFFFAOYSA-N
rxn:4:218450:225267,CCCOc1ccc(-c2c(C)nc3c(Cl)[nH]cnc2-3)c(C(F)(F)F)c1,QEYPTXKEORYFMH-UHFFFAOYSA-N
rxn:4:189208:228945,O=C(ON1C(=O)CCC1=O)c1ccc(-c2c(F)ccc(F)c2F)cc1Cl,VZLFYKQYKXRLGY-UHFFFAOYSA-N
rxn:4:204345:227102,CCOC(=O)c1cnc2cc(-c3cc(C(C)(C)C)ccc3F)cnc2c1Cl,XKJWUEJXWAXQTO-UHFFFAOYSA-N
rxn:4:188744:226348,COc1cc(-c2ccc(OC(C)(C)C)cc2Cl)ccc1C=C[N+](=O)[O-],ZPKYUYWCMVRQPP-UHFFFAOYSA-N
rxn:4:191785:226043,COc1c(F)ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1[N+](=O)[O-],CVZYCUFUYYGGCK-UHFFFAOYSA-N
rxn:4:217296:227118,Cc1c(-c2cc(Cl)c3c(C#N)n[nH]c3c2)cc(Cl)cc1C1CC1,UGRWEZBVATUHLX-UHFFFAOYSA-N
rxn:4:210458:227834,Cc1cc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)ccc1C1CC1,MCNAYTRPPWFTGH-UHFFFAOYSA-N
rxn:4:215474:225562,Cc1cc(-c2ccc(F)c(COC(C)(C)C)c2)cnc1C1(C(F)(F)F)N=N1,MKUAFJAKBNWHKR-UHFFFAOYSA-N
rxn:4:185770:227155,Cc1cc(-c2ccc(OCCON)c(Cl)c2)cc2c1cnn2C,RSGISJSFBDUILV-UHFFFAOYSA-N
rxn:4:186121:229096,COC(=O)c1cc(-c2cc(C)cnc2Cl)cc(OC)c1[N+](=O)[O-],ZLJUZEKVGXCWSD-UHFFFAOYSA-N
rxn:4:181000:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c(F)ccc(C(F)F)c2F)c1F,GKNRRTVKMFMNAL-UHFFFAOYSA-N
rxn:4:200115:229116,CCOC(=O)c1cc(-c2ccnc(C)c2Cl)cc(C#N)c1[N+](=O)[O-],LEQRDJHVBLXPOW-UHFFFAOYSA-N
rxn:4:210086:229114,Cc1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(F)cn1,BCLCJBSNGQVUOF-UHFFFAOYSA-N
rxn:4:186121:229106,COC(=O)c1cc(-c2cc(C)cnc2F)cc(OC)c1[N+](=O)[O-],HJVWXGKUGCRGPY-UHFFFAOYSA-N
rxn:4:221892:223321,Cc1ccc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c2cn[nH]c12,SBHFBYJVWQJZDK-UHFFFAOYSA-N
rxn:4:185772:227676,COc1c(F)c(-c2ccc(OCCON)c(F)c2)cc(C)c1Cl,LQPRPHVBSNFFEH-UHFFFAOYSA-N
rxn:4:196168:226340,N#Cc1cc(-c2cnc(F)c(C3OCCO3)c2)c(Cl)c(C2CC2)c1,SWZTWJIYZPGPQY-UHFFFAOYSA-N
rxn:4:202849:227874,COC(=O)c1cc(-c2cc(C)c3occc3c2)c(C#N)[nH]1,XXCASMWBCWFZAH-UHFFFAOYSA-N
rxn:4:195516:228714,Cc1cc(C#N)ncc1-c1ccn(C2CC2)c1,WQISEFGGYYZDRA-UHFFFAOYSA-N
rxn:4:210086:222735,N#Cc1nccc2c(Cl)cc(-c3cccc(C(=O)NC4CCCCC4)c3)cc12,PZGOUNLISGNUDL-UHFFFAOYSA-N
rxn:4:191633:227753,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cccc(C(F)(F)F)c2Cl)c1F,SBZZNTFIRJKNLQ-UHFFFAOYSA-N
rxn:4:217551:226548,COC(=O)Cc1ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(Cl)c1,WFYWGYPPGRLISC-UHFFFAOYSA-N
rxn:4:207305:225011,COc1cc(-c2cccc(C3(C#N)CCCC3)c2F)c2ccnc(C#N)c2c1,FNBNFFUNXNSVCS-UHFFFAOYSA-N
rxn:4:185772:226043,COc1c(F)cc(Cl)c(-c2ccc(OCCON)c(F)c2)c1[N+](=O)[O-],JMASZQQWNGXOTQ-UHFFFAOYSA-N
rxn:4:212428:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc2c(c1)-n1c(noc1=O)CO2,DEBHOADCGFNAGM-UHFFFAOYSA-N
rxn:4:205245:228193,CCc1cc(C#N)ncc1-c1cnn(C2CCCC2)c1,HTFJVCTWVHNWCB-UHFFFAOYSA-N
rxn:4:210095:224985,N#Cc1nccc2c(F)cc(-c3ccc(C4CC4)c(-n4cccn4)c3)cc12,YEQCANMYSCIJJK-UHFFFAOYSA-N
rxn:4:201265:229113,COC(=O)c1cc(-c2cc(F)ncc2C)cc(C#N)c1[N+](=O)[O-],AZFOBOADSAEFIV-UHFFFAOYSA-N
rxn:4:199015:227798,Cc1ccc2cnccc2c1-c1ccc(Cl)c([N+](=O)[O-])c1F,LDVPCEOXDJRCAA-UHFFFAOYSA-N
rxn:4:212428:229321,O=c1onc2n1-c1cc(-c3ccoc3Cl)ccc1OC2,LTWRCGQCBNJODT-UHFFFAOYSA-N
rxn:4:208397:229011,Cc1cc([N+](=O)[O-])ncc1-c1ccc(C2CC2)s1,MASUVVCAJACTGZ-UHFFFAOYSA-N
rxn:4:178682:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(OC(F)F)c(F)c2F)c1F,MZXACYSIHGPYGQ-UHFFFAOYSA-N
rxn:4:216391:226326,N#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)c(Cl)n1,DOMKUUUJRYOCMM-UHFFFAOYSA-N
rxn:4:220564:224833,O=[N+]([O-])c1nc(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)n[nH]1,OFUXFKLNLRGNKA-UHFFFAOYSA-N
rxn:4:188623:223282,CCOc1c([N+](=O)[O-])ccc(-c2cc(F)c(Cl)c3[nH]ncc23)c1F,ZSMAUWJKGLWOSQ-UHFFFAOYSA-N
rxn:4:202849:226842,COC(=O)c1cc(-c2cncc(C(=O)C(F)(F)F)c2)c(C#N)[nH]1,FVLNOSRYNLPEHR-UHFFFAOYSA-N
rxn:4:218439:226326,Cc1[nH]c2c(Cl)ncnc2c1-c1cccc(C2(C#N)CC2)c1F,YAQYCOHVPXMCGT-UHFFFAOYSA-N
rxn:4:210029:226043,COc1c(F)cc(Cl)c(-c2ccc(Cl)c3ccnc(C#N)c23)c1[N+](=O)[O-],IYGSEMYAIYAUSU-UHFFFAOYSA-N
rxn:4:191986:227178,CCc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],OZXFBJQZVHUTMN-UHFFFAOYSA-N
rxn:4:188171:228960,O=[N+]([O-])c1cc(-c2cc(Cl)cc(F)c2F)cc(OC(F)F)c1F,IOERQUUMSKROHW-UHFFFAOYSA-N
rxn:4:216577:225821,Cc1nn([N+](=O)[O-])c(C)c1-c1ccc(C2CC2)c(C(F)(F)F)c1,IJGNYERFKDFJNI-UHFFFAOYSA-N
rxn:4:212256:227795,Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)c2nc(Cl)ncc2c1,DKSHTEZKYPQWPZ-UHFFFAOYSA-N
rxn:4:212256:228471,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,HMCDXRGHGGJZKG-UHFFFAOYSA-N
rxn:4:212256:228473,Cc1cc(-c2cc([N+](=O)[O-])ccc2F)c2nc(Cl)ncc2c1,QMYGTURSPYJXHM-UHFFFAOYSA-N
rxn:4:212256:228486,Cc1cc(-c2cc(F)cc([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,YVEJDPVAECETHQ-UHFFFAOYSA-N
rxn:4:212256:228479,Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,XCVWWFCYUXQNCY-UHFFFAOYSA-N
rxn:4:212257:227795,Cc1ccc2cnc(Cl)nc2c1-c1ccc(F)c([N+](=O)[O-])c1F,PBEMWVMDWALSCU-UHFFFAOYSA-N
rxn:4:212256:227779,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2F)c2nc(Cl)ncc2c1,JUBUTZCKLSCDOP-UHFFFAOYSA-N
rxn:4:212256:227780,Cc1cc(-c2c(F)ccc([N+](=O)[O-])c2F)c2nc(Cl)ncc2c1,YNPLOSQXSUXZGN-UHFFFAOYSA-N
rxn:4:202823:226134,Cc1c(-c2cncc(OCC#N)c2)cc(C#N)cc1C1CC1,VCFRBPZGOFVGLI-UHFFFAOYSA-N
rxn:4:210396:223025,CCCNC(=O)c1cc(-c2cc(OC)c3ncnc(Cl)c3c2)ccc1Cl,JPGSTPQGFUATRE-UHFFFAOYSA-N
rxn:4:218167:226029,CCOc1c(F)c(F)c(-c2c[nH]c3cnc(Cl)nc23)c(F)c1F,ZLFAHVZAQYPOKV-UHFFFAOYSA-N
rxn:4:210271:222995,O=[N+]([O-])c1ccc(-c2cccc(N3CCCC(O)C3)c2)c2cnc(Cl)cc12,SZOZHWYPKBCZCU-UHFFFAOYSA-N
rxn:4:191894:226433,CCC(=O)c1cncc(-c2cc(C)cc(-c3cncs3)c2)c1,YRIVFVCDSHEMRT-UHFFFAOYSA-N
rxn:4:210095:229099,Cc1ccnc(F)c1-c1cc(F)c2ccnc(C#N)c2c1,IYMVMRBNIZWPIS-UHFFFAOYSA-N
rxn:4:191633:228147,CCCc1cc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)cnc1Cl,DRKNJXGKVIOLRU-UHFFFAOYSA-N
rxn:4:195008:223385,N#Cc1cc(F)c(F)c(-c2cc(C=NO)ccc2Cl)c1F,BYARSGMIMXWJPK-UHFFFAOYSA-N
rxn:4:210096:226043,COc1c(F)cc(Cl)c(-c2ccc3c(C#N)nccc3c2F)c1[N+](=O)[O-],QCRQMMZWDCLTGN-UHFFFAOYSA-N
rxn:4:200114:229106,CCOC(=O)c1c([N+](=O)[O-])ccc(-c2cc(C)cnc2F)c1C#N,AFIVCDFXOFDEQM-UHFFFAOYSA-N
rxn:4:200146:229106,COC(=O)Cc1cc(-c2cc(C)cnc2F)cc(C#N)c1[N+](=O)[O-],LKPFTVFDYYSFMI-UHFFFAOYSA-N
rxn:4:200102:229106,CCOC(=O)c1c(C#N)ccc(-c2cc(C)cnc2F)c1[N+](=O)[O-],IYOIEHOQCBIMHU-UHFFFAOYSA-N
rxn:4:185767:226340,COCCOc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)cnc1Cl,CZMUPLBXASMZDR-UHFFFAOYSA-N
rxn:4:201265:223409,COC(=O)c1cc(-c2cnc3[nH]ccc3c2)cc(C#N)c1[N+](=O)[O-],MRBZCIPIPZTLPQ-UHFFFAOYSA-N
rxn:4:220438:225349,CCCOc1c(F)c(F)c(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c(F)c1F,CERVJETYPSOZJB-UHFFFAOYSA-N
rxn:4:207987:227804,N#Cc1nc(Cl)sc1-c1cc([N+](=O)[O-])sc1[N+](=O)[O-],ZZIPTJBIKVWYLK-UHFFFAOYSA-N
rxn:4:200102:229119,CCOC(=O)c1c(C#N)ccc(-c2cncc(C)c2Cl)c1[N+](=O)[O-],XBFAVHWJMZPHKG-UHFFFAOYSA-N
rxn:4:198818:226043,COc1c(F)cc(Cl)c(-c2ccc3ccnc(Cl)c3c2F)c1[N+](=O)[O-],UMSGMBUHPLYGEF-UHFFFAOYSA-N
rxn:4:200102:229117,CCOC(=O)c1c(C#N)ccc(-c2ccnc(Cl)c2C)c1[N+](=O)[O-],XOGGZSFKTWNFDQ-UHFFFAOYSA-N
rxn:4:200115:229119,CCOC(=O)c1cc(-c2cncc(C)c2Cl)cc(C#N)c1[N+](=O)[O-],FBZPFQMSFWWSPM-UHFFFAOYSA-N
rxn:4:212428:229193,O=c1onc2n1-c1cc(-c3c(F)cncc3Cl)ccc1OC2,XBPATQJYYUGXMC-UHFFFAOYSA-N
rxn:4:205013:226043,COc1c(F)cc(Cl)c(-c2cnc(CC#N)c(Cl)c2)c1[N+](=O)[O-],VVAFAXBOSPOWBQ-UHFFFAOYSA-N
rxn:4:218182:227196,Fc1cc(-c2cc(F)c3cnc(Cl)nn23)cc2ccncc12,PUFPGPWAVDDXJT-UHFFFAOYSA-N
rxn:4:196522:227035,N#Cc1cc(-c2cncc(C3CCOC3)c2)cc(C2CC2)c1,MKDKOOAJMHNFIC-UHFFFAOYSA-N
rxn:4:218167:223217,O=c1[nH]ccc2cc(-c3c[nH]c4cnc(Cl)nc34)ccc12,BPHJYZVZRKBNLC-UHFFFAOYSA-N
rxn:4:178684:227787,O=[N+]([O-])c1cc(-c2cc(OC(F)F)cc(F)c2F)cc(Cl)c1F,ADPLCGNHYUWNLE-UHFFFAOYSA-N
rxn:4:200137:228919,COC(=O)Cc1ccc(-c2cc(Cl)cnc2SC)c(C#N)c1[N+](=O)[O-],GVXQBKDEUDALNK-UHFFFAOYSA-N
rxn:4:205357:225603,N#Cc1nccc(C2CC2)c1-c1cccc(C2(C#N)CCC2)c1F,USEVMEKASMVYRG-UHFFFAOYSA-N
rxn:4:205365:229096,Cc1cnc(Cl)c(-c2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1,RLOLGGNPNDZRLT-UHFFFAOYSA-N
rxn:4:199024:227794,Cc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2ccncc2c1,BSJPSMFGTDJCFE-UHFFFAOYSA-N
rxn:4:192950:228711,Cc1cnc(C#N)c(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,YBYYFAOJNQIACO-UHFFFAOYSA-N
rxn:4:210086:228207,N#Cc1nccc2c(Cl)cc(-c3cc(C4CC4)cnc3F)cc12,QOUISZGFFGGODC-UHFFFAOYSA-N
rxn:3:54545:1305:78915,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C6CCC6)CCC5)c(C)c4)C3(F)F)nn2)sn1,VVEGTRFSUVMVRF-UHFFFAOYSA-N
rxn:3:54545:39010:77354,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5C[C@H]5C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,LIOKNBKVHOAXBK-IDPGXWOASA-N
rxn:3:59937:32254:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)cc1C(C)C,WZDDKWMONHOPOV-UHFFFAOYSA-N
rxn:3:54545:1305:133355,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5C6CC7C(C6)C75)c(C)c4)C3(F)F)nn2)sn1,JYDOLBORBDQESV-UHFFFAOYSA-N
rxn:3:54545:39010:116054,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)CSC(C)(C)C)c(C)c4)C3(F)F)nn2)n1,BFHJDHZXPZTXDI-UHFFFAOYSA-N
rxn:3:54545:1305:80752,CCC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cc(C)ns4)nn3)C2(F)F)cc1C)C(C)(F)F,IJVNMOPCDFLYNK-UHFFFAOYSA-N
rxn:3:59937:32201:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)cc1C(C)C,PAJSBKMRWNDFND-UHFFFAOYSA-N
rxn:3:54545:1305:115576,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CC(C5)C6)c(C)c4)C3(F)F)nn2)sn1,BKLOQROFIFQECP-UHFFFAOYSA-N
rxn:3:54545:1305:126791,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCCC5(C)C)c(C)c4)C3(F)F)nn2)sn1,YTAPBSDQLIFGKT-UHFFFAOYSA-N
rxn:3:54545:1305:82149,CCC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)cc2C)CCC1,SNORHXLRAHDATA-UHFFFAOYSA-N
rxn:3:54545:1305:80400,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5CCCC56CCCC6)c(C)c4)C3(F)F)nn2)sn1,XFWZLIJKJPHIJT-UHFFFAOYSA-N
rxn:3:54545:1305:92846,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)C6CCC(C6)C5(C)C)c(C)c4)C3(F)F)nn2)sn1,ZWYKCKLPKKTVLN-UHFFFAOYSA-N
rxn:3:54545:1305:91558,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(CC(C)(F)F)CC5)c(C)c4)C3(F)F)nn2)sn1,CSMMMILGKPTAGB-UHFFFAOYSA-N
rxn:3:54545:39010:110260,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC(C(C)(C)C)(C5)C6)c(C)c4)C3(F)F)nn2)n1,BNTQPWXEDCYMJI-UHFFFAOYSA-N
rxn:3:54545:1305:114319,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCC(C)(C)CC5)c(C)c4)C3(F)F)nn2)sn1,RXYLQBUVHCGSFY-UHFFFAOYSA-N
rxn:3:54545:39005:140179,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,GAVJZNQLURVBSS-UHFFFAOYSA-N
rxn:3:54545:1305:110260,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC(C(C)(C)C)(C5)C6)c(C)c4)C3(F)F)nn2)sn1,ILVYLKWKVSXOSU-UHFFFAOYSA-N
rxn:3:54545:1305:123970,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)CC(C)F)c(C)c4)C3(F)F)nn2)sn1,URCYNXIONDZGBQ-UHFFFAOYSA-N
rxn:3:54545:1305:104107,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC5C)c(C)c4)C3(F)F)nn2)sn1,KIYNSRIABSIRKA-UHFFFAOYSA-N
rxn:3:54545:1305:88249,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC5CC7C6)c(C)c4)C3(F)F)nn2)sn1,HGLSZOQSDXLSLM-UHFFFAOYSA-N
rxn:3:54545:39010:86603,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5C6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,KKGMMFSIUWQNQN-UHFFFAOYSA-N
rxn:3:54545:1305:66732,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H](C)C5CC5(C)C)c(C)c4)C3(F)F)nn2)sn1,CXZAIUUAIGWZFB-DINHVVTCSA-N
rxn:3:54545:1305:111146,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CC6CCC5C6)c(C)c4)C3(F)F)nn2)sn1,GQIKGEPWPTVGCI-UHFFFAOYSA-N
rxn:3:54545:1305:79415,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC(F)(F)C5)c(C)c4)C3(F)F)nn2)sn1,IETYJZVKNMWOQL-UHFFFAOYSA-N
rxn:3:54545:1305:108061,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCC(CC5)C6)c(C)c4)C3(F)F)nn2)sn1,DYWKJTYCTSGWBG-UHFFFAOYSA-N
rxn:3:54545:1305:108188,CCC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)cc2C)CCCCCC1,HDIYOPRHDBTURB-UHFFFAOYSA-N
rxn:3:54545:1305:130009,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CCC5C6)c(C)c4)C3(F)F)nn2)sn1,FPZGWMOZTBAXRO-UHFFFAOYSA-N
rxn:3:54545:1305:128868,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@]56C[C@@H]7C[C@@H](C[C@H]5C7)C6)c(C)c4)C3(F)F)nn2)sn1,HGTBUTYFVUYDON-JLFSLGTGSA-N
rxn:3:54545:1305:130339,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(F)(C5)C6)c(C)c4)C3(F)F)nn2)sn1,IUSMWEGZSZMJPF-UHFFFAOYSA-N
rxn:3:54545:1305:140731,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(F)(CC5)CC6)c(C)c4)C3(F)F)nn2)sn1,ROQMQBSPANWYJP-UHFFFAOYSA-N
rxn:3:54545:1305:119839,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CCC5C6(F)F)c(C)c4)C3(F)F)nn2)sn1,CHUCGKWUTHWSQU-UHFFFAOYSA-N
rxn:3:54545:1305:135919,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC(C)C5(C)CCCC5)c(C)c4)C3(F)F)nn2)sn1,LEMABMRKYLGGAR-UHFFFAOYSA-N
rxn:3:54545:39010:88249,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC5CC7C6)c(C)c4)C3(F)F)nn2)n1,BYUVHUCVJSTTMR-UHFFFAOYSA-N
rxn:3:54545:1305:89976,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@]56CCC[C@H]5CCC6)c(C)c4)C3(F)F)nn2)sn1,LBAJGNGBQRHCAM-IVXCBEPFSA-N
rxn:3:54545:39010:140286,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC6CC6C5)c(C)c4)C3(F)F)nn2)n1,MKXOUBQKIRJVRN-UHFFFAOYSA-N
rxn:3:54545:1305:86572,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C6CC6)CCCC5)c(C)c4)C3(F)F)nn2)sn1,FLSMKVJJSSAPAN-UHFFFAOYSA-N
rxn:3:54545:39010:90918,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(CC5)C6)c(C)c4)C3(F)F)nn2)n1,AUCVVMFRALEXIA-UHFFFAOYSA-N
rxn:3:54545:32254:140179,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,PVOQODVBXOWLPT-UHFFFAOYSA-N
rxn:3:54545:1305:138016,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C(C)C6(C)C)c(C)c4)C3(F)F)nn2)sn1,SZPZHCKXDCBIBH-UHFFFAOYSA-N
rxn:3:54545:38195:107436,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCC(C)C5(C)C)c(C)c4)C3(F)F)nn2)c1,AYIQFXLMMRUDEW-UHFFFAOYSA-N
rxn:3:54545:32082:140179,Cc1cc(C2C(CCn3cc(-c4cnn(C)n4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,XQDQXTCPSNPHMZ-UHFFFAOYSA-N
rxn:3:54545:1305:137644,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@H]5CCC5(F)F)c(C)c4)C3(F)F)nn2)sn1,PMGSXGBIUIUVRN-MDCZIUGASA-N
rxn:3:54545:1305:136449,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(F)F)c(C)c4)C3(F)F)nn2)sn1,CMUYCEIUZIIDCS-UHFFFAOYSA-N
rxn:3:54545:1305:89196,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5CC6CCC5C6)c(C)c4)C3(F)F)nn2)sn1,NEDGENHDWZMLDN-UQYDCARISA-N
rxn:3:54545:1305:136860,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@@H](F)[C@@H](C)F)c(C)c4)C3(F)F)nn2)sn1,IMVGFSAUBPOAJB-KQZBIBICSA-N
rxn:3:54545:38195:133301,CCC1(NC(=O)c2ncc(C3C(CCn4cc(-c5cncc(C)c5)nn4)C3(F)F)cc2C)CC1,UHGKJUVCHADLSZ-UHFFFAOYSA-N
rxn:3:54545:1305:69936,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)Nc5c(C)csc5C)c(C)c4)C3(F)F)nn2)sn1,XWVMXTRNPMBDDL-UHFFFAOYSA-N
rxn:3:54545:1305:84735,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5CC[C@@H](F)C5)c(C)c4)C3(F)F)nn2)sn1,YGKLKPWRCHGBOD-VPRUJKLYSA-N
rxn:3:54545:1305:140238,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CCC(F)C5)c(C)c4)C3(F)F)nn2)sn1,YSTOYNDJVZHDSL-UHFFFAOYSA-N
rxn:3:54545:1305:76856,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NOCCC(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,DLSPQMUBGKXGNU-UHFFFAOYSA-N
rxn:3:54545:1305:70502,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)OC6)c(C)c4)C3(F)F)nn2)sn1,VSAZLEPMZACYMX-UHFFFAOYSA-N
rxn:3:54545:1305:140959,CCC1(NC(=O)c2ncc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)cc2C)CC(C)C1,WQOHOPGXJHGEAX-UHFFFAOYSA-N
rxn:3:54545:38195:125606,CSCC1(NC(=O)c2ncc(C3C(CCn4cc(-c5cncc(C)c5)nn4)C3(F)F)cc2C)CC1,GIRHUQDAEOEZKR-UHFFFAOYSA-N
rxn:3:54545:1305:85342,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CC6CC6C5)c(C)c4)C3(F)F)nn2)sn1,GBFJNNSSBAMKCF-UHFFFAOYSA-N
rxn:3:54545:1305:69969,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5CC56CC6)c(C)c4)C3(F)F)nn2)sn1,GBUDBGMVQZZKMC-OBONGRFPSA-N
rxn:3:54545:1305:81033,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCCC5(F)CC5)c(C)c4)C3(F)F)nn2)sn1,CQVCSOKFINJIJI-UHFFFAOYSA-N
rxn:3:61918:1305:104845,COC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CCOC1,HNRUCBRMQJFHGH-MBIQTGHCSA-N
rxn:3:61918:1305:94899,COC[C@@H]1CC[C@H]1NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1,JTGMJEUQSHODIZ-GUTXKFCHSA-N
rxn:3:61918:1305:80788,COCC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CCC1,WMIZKNFYTCZZFH-HNNXBMFYSA-N
rxn:3:59937:14045:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1CC,XFOKHKGORUEADC-UHFFFAOYSA-N
rxn:3:54194:38534:67547,Cn1nc2c(c1-c1cn(CCC3C(c4ccc(C(=O)NCC(C)(C)C(C)(C)C)nc4)C3(F)F)nn1)CCCC2,OHXBSXCUKBIBLW-UHFFFAOYSA-N
rxn:3:59937:6377:68997,Cc1ncnc(-c2cn(C3CCC4(C(=O)Nc5cc6c(s5)CCCC6C)CC34)nn2)c1C,IJWLVUVRQHBCJZ-UHFFFAOYSA-N
rxn:3:59969:6364:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccccc56)nn4)[C@@H]2C3)cc1C(C)C,VGAMGKBBHRKHGW-WBWMCNGVSA-N
rxn:3:54545:6378:81161,CCc1cc(-c2cn(CCC3C(c4cnc(C(=O)Nc5ccccc5C5CC5)c(C)c4)C3(F)F)nn2)ncn1,PJNXTIDZVYCPSM-UHFFFAOYSA-N
rxn:3:53630:7399:135919,CC(NC(=O)c1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cs1)C1(C)CCCC1,KERBPZYBNHWBHU-UHFFFAOYSA-N
rxn:3:50426:7401:108387,Cc1ccsc1C(F)(F)CC(C)(C)NC(=O)c1sc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)nc1C,WUOLXPYWBNVVRK-UHFFFAOYSA-N
rxn:3:50150:7399:100710,CC(NC(=O)Cc1cc(C2C(Cn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cs1)C1CSC1,ZPXMNLFLABSGKA-UHFFFAOYSA-N
rxn:3:51006:31798:101732,Cc1cc(C2C(Cn3cc(-c4cc(F)cnc4C(F)(F)F)nn3)C2(F)F)cc(C)c1C(=O)NCC1(c2cccs2)CC1C,KWOPXOLHPWIMKL-UHFFFAOYSA-N
rxn:3:50150:7399:107719,O=C(Cc1cc(C2C(Cn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cs1)NC1CCC2(CCCCC2)C1,LSOCETVBUNUFRC-UHFFFAOYSA-N
rxn:3:50426:7399:134680,Cc1ccsc1C(OC1CCC1)C(C)NC(=O)c1sc(C2C(Cn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)nc1C,XMHWDDWEUSHPOL-UHFFFAOYSA-N
rxn:3:53630:7399:118219,CC(NC(=O)c1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cs1)c1ccc(C2COC2)cc1,LJLZLZCGEGQSHI-UHFFFAOYSA-N
rxn:3:50150:7401:137138,CC(NC(=O)Cc1cc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cs1)C1CCC2(CCOCC2)CC1,DRYSQBPZOORCEK-UHFFFAOYSA-N
rxn:3:49821:7401:107719,O=C(NC1CCC2(CCCCC2)C1)c1ccc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)s1,FEKCTMODBRIXHJ-UHFFFAOYSA-N
rxn:3:50426:7399:70239,Cc1nc(C2C(Cn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)sc1C(=O)NC(c1ccc2c(c1)CC(C)O2)C(C)(C)C,FQLIEUJKGQVGFW-UHFFFAOYSA-N
rxn:3:50841:7399:101732,CC1CC1(CNC(=O)c1cc(C2C(Cn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1F)c1cccs1,QIGBYRHDJXNPJE-UHFFFAOYSA-N
rxn:3:50426:7401:135919,Cc1nc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)sc1C(=O)NC(C)C1(C)CCCC1,XRIFPPUMEKMYJU-UHFFFAOYSA-N
rxn:3:49821:7401:138600,CCC1(NC(=O)c2ccc(C3C(Cn4cc(-c5cnn6c5CCCC6)nn4)C3(F)F)s2)CC(F)(F)C1,YUIFDZUUTQAKII-UHFFFAOYSA-N
rxn:3:53630:7401:118219,CC(NC(=O)c1cc(C2C(CCn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cs1)c1ccc(C2COC2)cc1,QHWDQZIQYDMJHX-UHFFFAOYSA-N
rxn:3:50841:7401:137138,CC(NC(=O)c1cc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cnc1F)C1CCC2(CCOCC2)CC1,AUZUMBHGOJNUNP-UHFFFAOYSA-N
rxn:3:51006:7399:134680,Cc1ccsc1C(OC1CCC1)C(C)NC(=O)c1c(C)cc(C2C(Cn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cc1C,NMRKTRMLADSBIP-UHFFFAOYSA-N
rxn:3:50150:7401:135919,CC(NC(=O)Cc1cc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cs1)C1(C)CCCC1,UAQMIOYCUURGHW-UHFFFAOYSA-N
rxn:3:50426:7401:117296,Cc1nc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)sc1C(=O)NCC1(CC2CCC2)CC1,NZVSQCDJMXSHAI-UHFFFAOYSA-N
rxn:3:50150:7399:93179,CC(C)(C)[C@H](NC(=O)Cc1cc(C2C(Cn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cs1)c1ccsc1,OYMPTWKFQKCNBF-LRARRHDQSA-N
rxn:3:54545:39010:76481,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CCOC5C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,ZJMKAFBXGMWEHQ-UHFFFAOYSA-N
rxn:3:59937:6384:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6sccc56)nn4)C2C3)cc1CC,HNNPUHKDPJQDHL-UHFFFAOYSA-N
rxn:3:54545:39010:91125,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@H]5CC5(C)C)c(C)c4)C3(F)F)nn2)n1,HUEJFWTUJNZYEE-MPQSDHOMSA-N
rxn:3:59937:30489:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1CC,HSLQFFQVDNUFKN-UHFFFAOYSA-N
rxn:3:59937:411:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnccc5C)nn4)C2C3)ccc1C,KSZNRPAHQHARKN-UHFFFAOYSA-N
rxn:3:54615:37814:86939,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,OWEVSMKAICKHCL-UHFFFAOYSA-N
rxn:3:54615:2530:86939,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,GCYLLLPPJLBUGJ-UHFFFAOYSA-N
rxn:3:54545:39010:88630,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC6(CC6)C5)c(C)c4)C3(F)F)nn2)n1,BHHAPVUYSRBMNQ-UHFFFAOYSA-N
rxn:3:54545:6387:77354,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5C[C@H]5C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,ALHLYMPDZJIEJL-VZDIDWBNSA-N
rxn:3:54545:38195:93764,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)c1,NWILAZZGUUYIOB-UHFFFAOYSA-N
rxn:3:59937:6149:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC)nn4)C2C3)ccc1C,FDQHKCGZHONZLW-UHFFFAOYSA-N
rxn:3:59937:7655:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)ccc1C,XUAOGLRQOUDNSU-UHFFFAOYSA-N
rxn:3:59937:7654:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc1C1CC1,VNABBQCKMFELFF-UHFFFAOYSA-N
rxn:3:54545:38195:75391,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C(C)(C)C6C)c(C)c4)C3(F)F)nn2)c1,CRGGGCGLHQASOV-UHFFFAOYSA-N
rxn:3:52876:39010:100092,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)C45CC5)c(C)c3)nn2)n1,STEQARAGFDJHQX-UHFFFAOYSA-N
rxn:3:52876:1305:86076,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CC(C)(C)CC(F)(F)C4)c(C)c3)nn2)sn1,MLLYMJRROVMIQN-UHFFFAOYSA-N
rxn:3:59937:6364:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccccc56)nn4)C2C3)ccc1C,NWCQGLFIBYVYIZ-UHFFFAOYSA-N
rxn:3:59937:7401:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)ccc1C,NEARMNUGUHUVSR-UHFFFAOYSA-N
rxn:3:59937:6378:84545,CCc1cc(-c2cn(C3CCC4(C(=O)Nc5ccc(CC)c(CC)c5)CC34)nn2)ncn1,GRBYVRBUOUERHZ-UHFFFAOYSA-N
rxn:3:59937:38195:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5)nn4)C2C3)ccc1C,HPQLTQLOPOMANP-UHFFFAOYSA-N
rxn:3:54545:38195:100092,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C56CC6)c(C)c4)C3(F)F)nn2)c1,BKSAKVJLVVIRPP-UHFFFAOYSA-N
rxn:3:54545:1305:97230,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(F)(F)C5C6)c(C)c4)C3(F)F)nn2)sn1,ATWYVZWWTZUSNE-UHFFFAOYSA-N
rxn:3:54545:1305:114254,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC5C6C7)c(C)c4)C3(F)F)nn2)sn1,BNXAEKUDFANARL-UHFFFAOYSA-N
rxn:3:54545:1305:121499,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCC(F)(CC5)C6)c(C)c4)C3(F)F)nn2)sn1,GJRVVLOBPXHBSW-UHFFFAOYSA-N
rxn:3:54545:1305:68309,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCCC(F)(C5)C6)c(C)c4)C3(F)F)nn2)sn1,SWURLYPPMJLTGG-UHFFFAOYSA-N
rxn:3:54545:1305:109671,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C6)c(C)c4)C3(F)F)nn2)sn1,LEQGKXJWELFBQH-UHFFFAOYSA-N
rxn:3:54545:1305:120642,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(CC5)CC6)c(C)c4)C3(F)F)nn2)sn1,IPVJKHQCWJXDGW-UHFFFAOYSA-N
rxn:3:54545:1305:116894,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCC5C6)c(C)c4)C3(F)F)nn2)sn1,LHIZTNQBNCHVDC-UHFFFAOYSA-N
rxn:3:54545:39010:115713,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5C(C)C)c(C)c4)C3(F)F)nn2)n1,VVQDLCDEDGRRPZ-UHFFFAOYSA-N
rxn:3:54545:1305:115606,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCC5C6(F)F)c(C)c4)C3(F)F)nn2)sn1,XGXMLLHXPPKELH-UHFFFAOYSA-N
rxn:3:54545:1305:124024,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC(C)(C)C5)c(C)c4)C3(F)F)nn2)sn1,KYTOQTJMOSSNQI-UHFFFAOYSA-N
rxn:3:54545:39010:71829,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5C[C@H]5C(C)C)c(C)c4)C3(F)F)nn2)n1,VVQDLCDEDGRRPZ-NHFHJCFSSA-N
rxn:3:54545:1305:116691,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CC5(C)C)c(C)c4)C3(F)F)nn2)sn1,NFTGKDIBJKMAFD-UHFFFAOYSA-N
rxn:3:54545:1305:121162,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@]5(C)CC[C@H](C)C5(C)C)c(C)c4)C3(F)F)nn2)sn1,FRUTXQVRKSTGND-LHZNRCBWSA-N
rxn:3:54545:1305:71082,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC5(F)F)c(C)c4)C3(F)F)nn2)sn1,YMFYBXRZSAOARH-UHFFFAOYSA-N
rxn:3:54545:1305:69818,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCCC5(F)F)c(C)c4)C3(F)F)nn2)sn1,ZUTUBQFHPFSKNZ-UHFFFAOYSA-N
rxn:3:54545:1305:123325,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCCCCC5)c(C)c4)C3(F)F)nn2)sn1,AVTYOJHUTPZYFO-UHFFFAOYSA-N
rxn:3:54545:1305:77762,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC(CC(C7)C5)CC6C)c(C)c4)C3(F)F)nn2)sn1,LLCZYJQIIOLITQ-UHFFFAOYSA-N
rxn:3:54545:1305:77777,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H](C)C5CCC(C)(C)CC5)c(C)c4)C3(F)F)nn2)sn1,MJVMTKFRMFIMPZ-ZGYBWILLSA-N
rxn:3:54545:38195:105454,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@]56CCC(F)(F)[C@@H]5C6)c(C)c4)C3(F)F)nn2)c1,QASCRTLVNYWWPF-QEHDNZMLSA-N
rxn:3:54545:411:69450,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NC4CC4(C)C4(C)CC4)c(C)c3)C2(F)F)nn1,JTJKOKXBIPGNOU-UHFFFAOYSA-N
rxn:3:54545:5439:103495,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(OC(C)C)C(C)(C)C,NFMFFFPWRPRERW-UHFFFAOYSA-N
rxn:3:49156:1305:100027,COCC(C(=O)NC(C)(C)Cc1cccs1)n1cc(-c2cc(C)ns2)nn1,FTCBLCIDEXGKBP-UHFFFAOYSA-N
rxn:3:54615:411:86939,Cc1ccncc1-c1cn(CCC2C(c3cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)C2(F)F)nn1,HOYRAKNLIFBHQE-UHFFFAOYSA-N
rxn:3:54615:32379:86939,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1F,VAXJCUHODWZAOU-UHFFFAOYSA-N
rxn:3:59937:31346:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)ccc1C,YFIVZQGUTVTGBK-UHFFFAOYSA-N
rxn:3:54545:38195:74800,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCCCC5(C)C)c(C)c4)C3(F)F)nn2)c1,SDYYJUJLMPNJHO-UHFFFAOYSA-N
rxn:3:52876:39010:71082,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CCCC4(F)F)c(C)c3)nn2)n1,ZUTXIZCTGTVZQK-UHFFFAOYSA-N
rxn:3:59937:7654:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc1CC,UEUBYYQWEZGZTC-UHFFFAOYSA-N
rxn:3:52876:1305:110940,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C5(C)CCCC5)CC4)c(C)c3)nn2)sn1,FEAHULCRGNTENM-UHFFFAOYSA-N
rxn:3:59937:6147:98272,CCCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(CC)c5)CC34)nn2)cnn1C,IALIXVPEUZFDLI-UHFFFAOYSA-N
rxn:3:54545:38195:86223,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCCCC5(C)C)c(C)c4)C3(F)F)nn2)c1,KUNYNPZXTMFTRF-UHFFFAOYSA-N
rxn:3:52876:1305:108188,CCC1(CNC(=O)c2ncc(C3CC3CCn3cc(-c4cc(C)ns4)nn3)cc2C)CCCCCC1,CIOTVTBKVVWEJG-UHFFFAOYSA-N
rxn:3:54545:39010:117576,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC(C)(C)C5F)c(C)c4)C3(F)F)nn2)n1,BRZXUPHSFXTHTQ-UHFFFAOYSA-N
rxn:3:54545:39010:130240,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC(C)(C)CC5)c(C)c4)C3(F)F)nn2)n1,QZDIPPSOYLMTNI-UHFFFAOYSA-N
rxn:3:54545:39010:133399,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CC(C)(C)CC5C)c(C)c4)C3(F)F)nn2)n1,XZQLIYBPVBJBPA-UHFFFAOYSA-N
rxn:3:54545:38195:69450,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5(C)CC5)c(C)c4)C3(F)F)nn2)c1,CCZOAKUSSIXWBH-UHFFFAOYSA-N
rxn:3:59937:6384:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6sccc56)nn4)C2C3)cc1C(C)C,WTMDWFUDFTUYEI-UHFFFAOYSA-N
rxn:3:59937:6148:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C(C)C)nn4)C2C3)ccc1C,BBXFUMLWJMFLFG-UHFFFAOYSA-N
rxn:3:52876:39010:93764,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)C(C)(C)C4)c(C)c3)nn2)n1,JNOLYJXWEOMWNJ-UHFFFAOYSA-N
rxn:3:52876:39010:67656,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)SC(C)(C)C4)c(C)c3)nn2)n1,MKUAWVHBAKGBDH-UHFFFAOYSA-N
rxn:3:52876:1305:133626,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC5(CCC5)C45CCC5)c(C)c3)nn2)sn1,CNRIWJNKFOTTDT-UHFFFAOYSA-N
rxn:3:59969:5565:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccnc6ccc(C)cc56)nn4)[C@@H]2C3)cc1CC,VQNXXEVQGTZVNV-AQHOXQCLSA-N
rxn:3:59937:38195:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5)nn4)C2C3)cc1CC,VUHCPWRKLDHWET-UHFFFAOYSA-N
rxn:3:54545:1305:95862,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H](C)C5CCC(C)(C)CC5)c(C)c4)C3(F)F)nn2)sn1,MJVMTKFRMFIMPZ-SJDLUZLQSA-N
rxn:3:54545:1305:91767,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC(CC5C7)C6)c(C)c4)C3(F)F)nn2)sn1,HGTBUTYFVUYDON-UHFFFAOYSA-N
rxn:3:54545:39010:126791,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCCC5(C)C)c(C)c4)C3(F)F)nn2)n1,IBHKJWCWBQIFBP-UHFFFAOYSA-N
rxn:3:54545:1305:85813,CCSC(C(C)NC(=O)c1ncc(C2C(CCn3cc(-c4cc(C)ns4)nn3)C2(F)F)cc1C)C(C)(C)C,HDZARAFFRBYSBU-UHFFFAOYSA-N
rxn:3:54545:1305:105364,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7(C)C5CCC76C)c(C)c4)C3(F)F)nn2)sn1,XSGISERDRHDGLB-UHFFFAOYSA-N
rxn:3:54545:39010:95019,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6(CCC6)C5)c(C)c4)C3(F)F)nn2)n1,BXXRMAZNOCOVGH-UHFFFAOYSA-N
rxn:3:59937:2589:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5c6ccccc6nn5C)nn4)C2C3)cc1CC,FTENEPOESUNTBG-UHFFFAOYSA-N
rxn:3:54545:1305:107734,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC(C5)C6(F)F)c(C)c4)C3(F)F)nn2)sn1,GQKKQZQDWXBHQO-UHFFFAOYSA-N
rxn:3:54545:1305:87765,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H](C)C5(C)CCCC5)c(C)c4)C3(F)F)nn2)sn1,LEMABMRKYLGGAR-BWDFOLQRSA-N
rxn:3:54545:1305:74800,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCCCC5(C)C)c(C)c4)C3(F)F)nn2)sn1,FWULXWROOKIWPR-UHFFFAOYSA-N
rxn:3:54545:1305:117595,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC(F)(F)CC5)c(C)c4)C3(F)F)nn2)sn1,WBJLVQFGLSVLPU-UHFFFAOYSA-N
rxn:3:54545:39010:138689,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC6CCC65)c(C)c4)C3(F)F)nn2)n1,RECVRTQYFNGWPE-UHFFFAOYSA-N
rxn:3:54545:1305:105454,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@]56CCC(F)(F)[C@@H]5C6)c(C)c4)C3(F)F)nn2)sn1,ATWYVZWWTZUSNE-GYOKILDGSA-N
rxn:3:54545:1305:101175,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCC(F)(F)CC5)c(C)c4)C3(F)F)nn2)sn1,XMDREDGRVDZWAR-UHFFFAOYSA-N
rxn:3:54545:1305:111287,CCC1CC(NC(=O)c2ncc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)cc2C)C(C)C1(C)C,WUXVEHDFMKDZNT-UHFFFAOYSA-N
rxn:3:54545:39010:77777,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H](C)C5CCC(C)(C)CC5)c(C)c4)C3(F)F)nn2)n1,SGRFGAPKMBFOTF-FMGIXGHUSA-N
rxn:3:54545:1305:128537,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CC(C5)C6(F)F)c(C)c4)C3(F)F)nn2)sn1,NGOMOBTUKWPOHT-UHFFFAOYSA-N
rxn:3:54545:1305:141987,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(CC5(C)C)C6)c(C)c4)C3(F)F)nn2)sn1,BWRQRIGUYCAUES-UHFFFAOYSA-N
rxn:3:54545:39010:127102,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,LIOKNBKVHOAXBK-UHFFFAOYSA-N
rxn:2:76515:137856,CC(=O)c1sccc1C#CCCSC(C)NC(C)(c1nnn[nH]1)C1CC1,DDRFLUQRKUDOJP-UHFFFAOYSA-N
rxn:2:108636:101558,CSCCC(Nc1ncc(-c2cnc[nH]2)cn1)c1ccc2c(c1)CCCS2,HNIASOKPRVSXER-UHFFFAOYSA-N
rxn:2:108728:66968,CC(=O)c1cc(C2CC2CCSC(C)NC(c2nnn[nH]2)C2CC2)cs1,HUSVYGSRRMVKAE-UHFFFAOYSA-N
rxn:2:97543:144023,CC(=O)c1ccc(C#CCSC(C)NCCc2nnn[nH]2)cc1C,MDGKRIGQSMBXKQ-UHFFFAOYSA-N
rxn:2:108728:137856,CC(=O)c1sccc1C#CCCSC(C)NC(c1nnn[nH]1)C1CC1,FTFBRXKDMMZIIC-UHFFFAOYSA-N
rxn:2:104417:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nnc(-c2sccc2C)s1,ZAQRVZBPJNGRFX-UHFFFAOYSA-N
rxn:2:112208:137856,CC(=O)c1sccc1C#CCCSC(C)NCCSCc1cnccn1,HHYYKIYSUMJDTG-UHFFFAOYSA-N
rxn:2:97011:172618,CC(Nc1nnc(-c2c[nH]nn2)[nH]1)c1cc(-c2cc3sccc3s2)cs1,RWVYXVLCVVPHEO-UHFFFAOYSA-N
rxn:2:124995:109315,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1cnco1,PCGCKVBIAQIPLH-UHFFFAOYSA-N
rxn:2:139209:124690,CC(=O)c1sccc1C#CCSC(C)Nc1n[nH]c(=O)[nH]1,IDIJQTKUXFKZRG-UHFFFAOYSA-N
rxn:2:96712:146755,CC(NCCCc1ccsn1)SCCC#Cc1ccc2c(c1)C(=O)CC2,VJEPGIVAEZVUII-UHFFFAOYSA-N
rxn:2:125845:148364,CC(=O)c1ccc(C#CCCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,WJWXMRRIHSBVKH-UHFFFAOYSA-N
rxn:2:110360:113626,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2cc[nH]c2)s1,JXJKSUVMMRCLOB-UHFFFAOYSA-N
rxn:2:139810:111242,CC(Nc1c(N=O)c(=O)[nH]c(=S)n1C)SCCCCc1ccc2c(c1)C(=O)CCC2,PLFXXBGKXVAERT-UHFFFAOYSA-N
rxn:2:139810:83425,CC(Nc1c(N=O)c(=O)[nH]c(=S)n1C)SCCCc1ccc2c(c1)C(=O)CCC2,POGMAFHUBSDUSX-UHFFFAOYSA-N
rxn:2:125845:147962,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccnc2c1ccc1ccccc12,NFTWDBQRAVGDOU-UHFFFAOYSA-N
rxn:2:74972:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1nnn[nH]1,VSSIYQISRCNIHZ-UHFFFAOYSA-N
rxn:2:92382:101558,CSCCC(Nc1cn[nH]c1)c1ccc2c(c1)CCCS2,TUDYCBSTTGOUEW-UHFFFAOYSA-N
rxn:2:125845:88559,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccs2)o1,NMUYKPBZQBKIEH-UHFFFAOYSA-N
rxn:2:87070:112725,CC(C)C1(CNC2CCCc3ssc(=S)c32)N=N1,AFCBOFUJXSRYDW-UHFFFAOYSA-N
rxn:2:114168:146755,CC(NCCCOc1cc[nH]n1)SCCC#Cc1ccc2c(c1)C(=O)CC2,BKDNGVOUBDXNDR-UHFFFAOYSA-N
rxn:2:139810:164072,CC(Nc1c(N=O)c(=O)[nH]c(=S)n1C)SCCC1CC1c1ccc2c(c1)C(=O)CCC2,JFOYHSGRUKXNNZ-UHFFFAOYSA-N
rxn:2:168031:137856,CSc1nc2c(=O)[nH]c(NC(C)SCCC#Cc3ccsc3C(C)=O)nc2[nH]1,YVEGZGGWIXRHPH-UHFFFAOYSA-N
rxn:2:131907:102382,CC1(C)Cc2sc3c(c2C1)CCC3Nc1ncc(=O)[nH]n1,OCEOSILNKZGCBH-UHFFFAOYSA-N
rxn:2:92749:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nnn[nH]1,UQSZOJVLGOGXSZ-UHFFFAOYSA-N
rxn:2:122468:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCCc1cscn1,XNDYWKJYTCATHT-UHFFFAOYSA-N
rxn:2:81212:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nnn[n-]1,ILYGPFCXILDRAN-UHFFFAOYSA-N
rxn:2:91717:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1[nH]ncc1N=O,POJVAMVMEREABA-UHFFFAOYSA-N
rxn:2:146532:131305,Cc1ccc(CCCCC(C)Nc2nc3[nH]c(C4CC4)cc3c(=O)[nH]2)c(C)c1,QAYHGPCRAFTRFN-UHFFFAOYSA-N
rxn:2:120132:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(-c2nncn2C2CCCC2)n[nH]1,ZHOFKZFAFQLYND-UHFFFAOYSA-N
rxn:2:104428:114774,COP(=S)(NC(C)c1ccc(-c2cn[nH]c2C)s1)OC,VKFMATFOLIOXAW-UHFFFAOYSA-N
rxn:2:83604:101558,CSCCC(NCC1N=N1)c1ccc2c(c1)CCCS2,NSOPZPXPZBDLIB-UHFFFAOYSA-N
rxn:2:120516:117380,CC(Nc1c(N=O)c(=O)[nH]c(=O)n1C)SCCCCc1ccc2c(c1)C(=O)CC2,ZSHWCIAMTUUSCK-UHFFFAOYSA-N
rxn:2:140412:66968,CC(=O)c1cc(C2CC2CCSC(C)Nc2nc(-c3cscn3)cs2)cs1,RVICZXRKSWZWMU-UHFFFAOYSA-N
rxn:2:121028:137856,CC(=O)c1sccc1C#CCCSC(C)NCCSc1cnccn1,FAVMXBREVIUVMZ-UHFFFAOYSA-N
rxn:2:120516:148672,CC(Nc1c(N=O)c(=O)[nH]c(=O)n1C)SCCC1CC1c1ccc2c(c1)C(=O)CC2,MBENNHTZEVLTLL-UHFFFAOYSA-N
rxn:2:78534:70971,CSc1ncc(C)c(C(C)Nc2ccc(=O)[nH]n2)n1,DUCWIRKMTLOEFV-UHFFFAOYSA-N
rxn:2:151946:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1cc2nsnc2c2nsnc12,BJHSTWSJWLQACL-UHFFFAOYSA-N
rxn:2:66358:165358,CC(NCCCCc1ccn[nH]1)SCC#Cc1ccc2c(c1)C(=O)CC2,KBRKIRUNIQDZOK-UHFFFAOYSA-N
rxn:2:76062:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nnc(-c2cncs2)s1,SHMOQBDBEQHJTI-UHFFFAOYSA-N
rxn:2:125845:117380,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCCCCc1ccc2c(c1)C(=O)CC2,PWHFKFOWTZUUAU-UHFFFAOYSA-N
rxn:2:79392:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCCc1cn[nH]c1,HDYIDBWMXZEXHS-UHFFFAOYSA-N
rxn:2:169659:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2[nH]c(=S)[nH]c2[nH]1,DJJIQMBNANTGQS-UHFFFAOYSA-N
rxn:2:92434:137856,CC(=O)c1sccc1C#CCCSC(C)NC(CC(C)C)c1nnn[nH]1,LELGIWVPNYETJM-UHFFFAOYSA-N
rxn:2:121371:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nnc(-c2c[nH]cn2)s1,OVNDMSOKEPKDEB-UHFFFAOYSA-N
rxn:2:99682:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2[nH]cnc(=O)c2s1,MZURMGWVVAUTTO-UHFFFAOYSA-N
rxn:2:165559:124690,CC(=O)c1sccc1C#CCSC(C)NCC#Cc1ccc2nc[nH]c(=O)c2c1,UTPBLPFYQRFLID-UHFFFAOYSA-N
rxn:2:139991:137856,CCCC(NC(C)SCCC#Cc1ccsc1C(C)=O)c1nnn[nH]1,OWXIGBIOWKVGCY-UHFFFAOYSA-N
rxn:2:166241:124690,CC(=O)c1sccc1C#CCSC(C)NCC#Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1,MGQYZFSQXBDHGF-UHFFFAOYSA-N
rxn:2:71158:98900,CSCCCC(C)Nc1ccnc2c(=O)[nH]oc12,JLDOHSIZXLJVGZ-UHFFFAOYSA-N
rxn:2:166916:146900,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)SCC#Cc1ccc2c(c1)C(=O)CCC2,IARKCZXKCCOAED-UHFFFAOYSA-N
rxn:2:130370:70971,CSc1ncc(C)c(C(C)Nc2cc(=O)c3[nH]nnc3[nH]2)n1,CNAQORGBOHCKER-UHFFFAOYSA-N
rxn:2:125845:139516,Cc1ccc2nc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)sc2c1,ZKNNKQUSQPDKTO-UHFFFAOYSA-N
rxn:2:91717:76464,Cc1nccc(C(C)Nc2[nH]ncc2N=O)c1C,XUYNNQZKJBVGGY-UHFFFAOYSA-N
rxn:2:120516:147681,CC(Nc1c(N=O)c(=O)[nH]c(=O)n1C)SCCC#Cc1ccc2c(c1)C(=O)CCC2,VSOGBQFBOSWXRV-UHFFFAOYSA-N
rxn:2:66651:147681,CSc1nc(NC(C)SCCC#Cc2ccc3c(c2)C(=O)CCC3)c(N=O)c(=O)[nH]1,WNORDHUOHUZVNC-UHFFFAOYSA-N
rxn:2:125845:78769,COCC1CC(Nc2n[nH]c(=O)c(=O)[nH]2)C1,MOGRZTIPIGLKTK-UHFFFAOYSA-N
rxn:2:125845:123060,CSC1CCC(Nc2n[nH]c(=O)c(=O)[nH]2)C1,DHQGJACBWSGBSH-UHFFFAOYSA-N
rxn:2:124995:113803,Cc1n[nH]cc1C(C)Nc1cc(-c2cccs2)n[nH]c1=O,FGZMGWUTAWLMPN-UHFFFAOYSA-N
rxn:2:125845:133780,CC(=O)c1ccc(C#CCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,DZSTUQAFWPUWOU-UHFFFAOYSA-N
rxn:2:131907:90279,Cc1cc(C)c2c(c1)C(Nc1ncc(=O)[nH]n1)CC2,NYHSNQJVFKHZHO-UHFFFAOYSA-N
rxn:2:125845:138370,COc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(OC)cc1C,WDYKGUUVTCIHRC-UHFFFAOYSA-N
rxn:2:125845:105165,COc1c(C)cc(C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,SWZLXRQUWNMVHC-UHFFFAOYSA-N
rxn:2:110360:172265,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2ccc(-c3cccs3)s2)s1,RIHSVALJIAEZNO-UHFFFAOYSA-N
rxn:2:125845:100175,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C(C)(C)C)c1,NOIKGSZGNOREKM-UHFFFAOYSA-N
rxn:2:125845:152598,Cc1cccc2c1ccc1[nH]c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc12,FZOLLZUODVQDEY-UHFFFAOYSA-N
rxn:2:125845:96545,COc1ccc(C(C)(C)C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,ZSXLWYJEKPMNSL-UHFFFAOYSA-N
rxn:2:131907:130039,CCc1cccc2c1CCC2Nc1ncc(=O)[nH]n1,SDVKUKLRHHNFLH-UHFFFAOYSA-N
rxn:2:125845:107267,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(S(F)(F)(F)(F)F)c1,JRAHCQWMDZBPJW-UHFFFAOYSA-N
rxn:2:125845:172278,CCOc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)cc1,WGWRRURKEDISLW-UHFFFAOYSA-N
rxn:2:124995:85686,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1csc(-c2cccs2)c1,MNWBAAVKTNIWGY-UHFFFAOYSA-N
rxn:2:125845:71218,CCCCOc1ccc(C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,GZIAPOOFQMDJTP-UHFFFAOYSA-N
rxn:2:125845:126537,COc1cc(C)cc(C)c1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,KPKNQBQTYHXFEU-UHFFFAOYSA-N
rxn:2:125845:141279,CCOc1ccc(C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,QYQXWUZOFUBJIL-UHFFFAOYSA-N
rxn:2:89509:66791,Cc1csc(-c2csc(C(C)Nc3cncc(=O)[nH]3)c2)c1,QVZOVQIBNXFBAM-UHFFFAOYSA-N
rxn:2:125845:161281,CCC(C)SCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1c[nH]c2ccccc12,VPLKPUXUKAECNB-UHFFFAOYSA-N
rxn:2:125845:165256,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2ccc(S(C)(=O)=O)cc2)c1,SNUBWFKEMXKBNM-UHFFFAOYSA-N
rxn:2:125845:163530,COc1cc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)ccc1C,BNLKBSQBMKAZDF-UHFFFAOYSA-N
rxn:2:125845:110852,Cc1ccc2c(c1)CCCCC2Nc1n[nH]c(=O)c(=O)[nH]1,YWUMTTMFBSXFNF-UHFFFAOYSA-N
rxn:2:94509:116388,CC(=O)c1cc(C#CCSC(C)NCCc2cnc(C)s2)cs1,GTNRYEZHPZDZMW-UHFFFAOYSA-N
rxn:2:125845:124930,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)C(F)(F)CC2,KOFNCNOQPMCRTP-UHFFFAOYSA-N
rxn:2:138879:108287,COc1ccsc1-c1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)s1,ZATVVZRALCRAAQ-UHFFFAOYSA-N
rxn:2:138879:170722,Cc1nc2c(NC(C)c3ccc(-c4nc(C(C)(C)C)cs4)s3)n[nH]c(=O)n2n1,XEWKNSVLDNVKKX-UHFFFAOYSA-N
rxn:2:141847:169012,Cc1cc(-c2cc3sccc3s2)cc(C)c1C(C)Nn1cnnn1,OHEIXGBNRJTNBK-UHFFFAOYSA-N
rxn:2:138879:169656,Cc1nc2c(NC(C)c3ccc(C)c(-c4cccc(C5CC5)c4)c3)n[nH]c(=O)n2n1,INNINXHZDKJGNN-UHFFFAOYSA-N
rxn:2:131907:112725,O=c1cnc(NC2CCCc3ssc(=S)c32)n[nH]1,YJHDXBRCUFKFEF-UHFFFAOYSA-N
rxn:2:138879:154688,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2nc(C)cn2n1,NHDZDCVPEKMDHA-UHFFFAOYSA-N
rxn:2:138879:169871,Cc1nc2c(NC(C)c3ccc(C)c(-c4cc(C)sc4C)c3)n[nH]c(=O)n2n1,ZZGIADFVZFUPHK-UHFFFAOYSA-N
rxn:2:73951:150743,Cc1csc(-c2ccnc(C(C)Nc3cn[nH]c(=O)c3)c2)c1,JWHOYGIDTVDDOW-UHFFFAOYSA-N
rxn:2:147486:155096,CCc1nc(C)c(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)s2)s1,JGQRUGUAEFDCLM-UHFFFAOYSA-N
rxn:2:123730:112725,CC(Cc1nc2[nH]ncc2[nH]1)NC1CCCc2ssc(=S)c21,DBHXBEWHFOTBBW-UHFFFAOYSA-N
rxn:2:139097:151921,CCCn1ccc(NC2CCCc3ccc(-c4c[nH]c5cnc(OC)cc45)cc32)nc1=O,BSVFFPLNRPYQTQ-UHFFFAOYSA-N
rxn:2:138879:117927,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC1(C)CCN(C)CC1,JPTMBCPYGTVRAF-UHFFFAOYSA-N
rxn:2:138879:98344,Cc1nc2c(NC(C)c3ccc4c(c3)CCN4CC3CC3)n[nH]c(=O)n2n1,UHDYRXBFMMIHEP-UHFFFAOYSA-N
rxn:2:147486:153926,COc1ccc(-c2csc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c2)cc1OC,JYBZTSAMHIWIGD-UHFFFAOYSA-N
rxn:2:83959:112725,CC(CNC1CCCc2ssc(=S)c21)c1ncccn1,JXFINTGQTJOLLN-UHFFFAOYSA-N
rxn:2:138879:121557,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OCC1CCCCC1,RAAFASFXDUQVHS-UHFFFAOYSA-N
rxn:2:141847:115754,CSCC(Nn1cnnn1)c1ccc2c(c1)CCCS2,VBRVMDHKTGTJNO-UHFFFAOYSA-N
rxn:2:153842:87175,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC23CCC(C)CC3)cc1,KBQBXRSXFKLHPW-UHFFFAOYSA-N
rxn:2:138879:169303,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(C(C)C)cc4)c3)n[nH]c(=O)n2n1,JHQBPRQGWCXTSP-UHFFFAOYSA-N
rxn:2:124995:118358,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1cc2sccc2[nH]1,GFGOXGPOCRXYON-UHFFFAOYSA-N
rxn:2:125845:93491,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccnc(OC2CC2)c1,YBGBLWYZRYNAIU-UHFFFAOYSA-N
rxn:2:73951:70971,CSc1ncc(C)c(C(C)Nc2cn[nH]c(=O)c2)n1,IQFWIKVNZQHBSC-UHFFFAOYSA-N
rxn:2:127486:137856,CC(=O)c1sccc1C#CCCSC(C)NC(C)c1nn[nH]n1,UDBSXPUDZIQMSD-UHFFFAOYSA-N
rxn:2:86741:165358,Cc1ccc2[nH]c(NC(C)SCC#Cc3ccc4c(c3)C(=O)CC4)nc2c1,ONDJTUANDFPZCE-UHFFFAOYSA-N
rxn:2:141242:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1cc(-c2ncc(C)s2)no1,OHUSJGXNZISZNF-UHFFFAOYSA-N
rxn:2:138643:124690,CC(=O)c1sccc1C#CCSC(C)NC1CC(c2nc(-c3cc[nH]c3)c[nH]2)C1,ZKQFBRCIRGOXCQ-UHFFFAOYSA-N
rxn:2:86297:101558,CSCCC(NCc1cnsn1)c1ccc2c(c1)CCCS2,KERAVDGYSGEATE-UHFFFAOYSA-N
rxn:2:121123:137856,CCOc1nnc(NC(C)SCCC#Cc2ccsc2C(C)=O)s1,LQDBKJAHCPTFDT-UHFFFAOYSA-N
rxn:2:121911:146900,CC(Nc1ccn[nH]c1=S)SCC#Cc1ccc2c(c1)C(=O)CCC2,PULLJFQFYHUGJS-UHFFFAOYSA-N
rxn:2:101450:124690,CC(=O)c1sccc1C#CCSC(C)Nc1cnsn1,UPIQINBPMYPKEI-UHFFFAOYSA-N
rxn:2:128153:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1onc2ncoc12,JZHMSORRAYAHAC-UHFFFAOYSA-N
rxn:2:113171:146755,CC(NCCCc1cnn[nH]1)SCCC#Cc1ccc2c(c1)C(=O)CC2,ASKPHYMBHXMAPY-UHFFFAOYSA-N
rxn:2:138933:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCOc1cn[nH]c1,PXEYZZZPEOBVHE-UHFFFAOYSA-N
rxn:2:114506:131305,Cc1ccc(CCCCC(C)Nc2cc(=O)[nH][nH]2)c(C)c1,LEYDOXVTVNHVGA-UHFFFAOYSA-N
rxn:2:127636:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nnc(-c2ccsc2)s1,XRONOJXVBSNDFC-UHFFFAOYSA-N
rxn:2:83811:112725,CS(=N)(=O)CC1(NC2CCCc3ssc(=S)c32)CC(F)(F)C1,RVPJUUREEDBMRC-UHFFFAOYSA-N
rxn:2:127547:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2nncn2[nH]1,VGKQCVKCQIZUCR-UHFFFAOYSA-N
rxn:2:80613:110041,CC(NCc1c[nH]ncc1=O)c1csc(-c2ccsc2)c1,ITFCXOKCZNAUIY-UHFFFAOYSA-N
rxn:2:125845:147681,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCCC#Cc1ccc2c(c1)C(=O)CCC2,SOYSFBYYWYPYRV-UHFFFAOYSA-N
rxn:2:126058:122855,CC(NCc1cc(=O)cn[nH]1)c1ccc(-c2cccs2)s1,OUGZVGDJJAIKMS-UHFFFAOYSA-N
rxn:2:125845:101852,CSc1cc(C)cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,MXKOZJXNACILSK-UHFFFAOYSA-N
rxn:2:67607:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2ncsn2)cs1,KTLYXSXKANKDGS-UHFFFAOYSA-N
rxn:2:141003:137856,CCc1cc2c(=O)[nH]c(NC(C)SCCC#Cc3ccsc3C(C)=O)nc2s1,BRRXZKAHYYCYJI-UHFFFAOYSA-N
rxn:2:110360:139451,Cc1oncc1-c1cc(C(C)Nn2c(=O)[nH][nH]c2=O)cs1,NTBIHNGMRLALKJ-UHFFFAOYSA-N
rxn:2:137887:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2sc(C)cc2c(=O)[nH]1,HXBOAGKXGYVDCV-UHFFFAOYSA-N
rxn:2:66976:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2ncon2)cs1,FKHHITLSABXRPT-UHFFFAOYSA-N
rxn:2:160338:108313,CC(=O)c1sccc1CCCSC(C)Nc1nc(=O)c2cc(C3CC3)sc2[nH]1,BCIRGMOVDVTZNO-UHFFFAOYSA-N
rxn:2:122468:156548,CC(NCCCCc1cscn1)c1ccc(-c2cccc3nsnc23)s1,DLZFWVWMLBJYKS-UHFFFAOYSA-N
rxn:2:78032:133432,COc1csc(-c2csc(C(C)Nn3cncn3)c2)c1,QCHOQDPWDJZOIC-UHFFFAOYSA-N
rxn:2:141003:124690,CCc1cc2c(=O)[nH]c(NC(C)SCC#Cc3ccsc3C(C)=O)nc2s1,VJKYAYNWISAIDP-UHFFFAOYSA-N
rxn:2:125845:125030,CSCC1CCC(Nc2n[nH]c(=O)c(=O)[nH]2)CC1,BYUNZHSVQLGNOF-UHFFFAOYSA-N
rxn:2:130401:159258,CSCCC(NC(C)c1ncc(-c2ccc3ncsc3c2)s1)c1ncno1,MAKNKOFKQCYMOY-UHFFFAOYSA-N
rxn:2:92749:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2nnn[nH]2)cs1,FFBBPTPOYGWLPS-UHFFFAOYSA-N
rxn:2:79461:122855,CC(NCc1c[nH][nH]c1=O)c1ccc(-c2cccs2)s1,QNPLPAYQTKBHSY-UHFFFAOYSA-N
rxn:2:102393:166234,CC(Nc1cc(-c2ccc[nH]2)n[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,YVKWZAKREHDIAI-UHFFFAOYSA-N
rxn:2:83428:76835,O=c1[nH]nc(NC2CCc3c(C4CC4)cccc32)c(=O)[nH]1,COPXFLQKTYABHI-UHFFFAOYSA-N
rxn:2:117485:133780,CC(=O)c1ccc(C#CCSC(C)NC2(c3nn[nH]n3)CCCC2)s1,QYRGJMMKUFKYSD-UHFFFAOYSA-N
rxn:2:146532:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc2[nH]c(C3CC3)cc2c(=O)[nH]1,DAKFWSCUJHFHFC-UHFFFAOYSA-N
rxn:2:135191:169604,Cc1cnc2[nH]c(NC(C)c3ccc(-c4ccc5ncsc5c4)s3)nc2c1C,XUPQMMWNHVDRQP-UHFFFAOYSA-N
rxn:2:139637:109025,Cc1csc(-c2cc(C(C)NCc3nnco3)cs2)c1,WUPATJBBIFNUJQ-UHFFFAOYSA-N
rxn:2:149099:131305,Cc1ccc(CCCCC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)c(C)c1,PAMOTIVRTJGISB-UHFFFAOYSA-N
rxn:2:119048:113626,CSc1nc(NC(C)c2ccc(-c3cc[nH]c3)s2)[nH]c(=O)n1,LQOXTWUEFDIWJJ-UHFFFAOYSA-N
rxn:2:125845:108573,O=c1[nH]nc(NC2CC3CCC(C2)S3)[nH]c1=O,NECKEVZKQDLDMG-UHFFFAOYSA-N
rxn:2:141695:137856,CSCCC(NC(C)SCCC#Cc1ccsc1C(C)=O)c1nnn[nH]1,MZBUYFSAIRTMIX-UHFFFAOYSA-N
rxn:2:88449:114774,Cc1[nH]ncc1-c1ccc(C(C)Nc2ncnc3[nH][nH]c(=O)c23)s1,NKOFBMYJGMTLPH-UHFFFAOYSA-N
rxn:2:86741:117630,CC(=O)c1ccc(CCCSC(C)Nc2nc3cc(C)ccc3[nH]2)s1,DWRKUZAITYMGGI-UHFFFAOYSA-N
rxn:2:87476:115754,CCc1nnc(NC(CSC)c2ccc3c(c2)CCCS3)o1,NBGKOEMQFRFTSX-UHFFFAOYSA-N
rxn:2:123369:116388,CC(=O)c1cc(C#CCSC(C)NC(c2n[nH]c(=S)[nH]2)C(C)C)cs1,DNAKQLDFEXQWLB-UHFFFAOYSA-N
rxn:2:125845:95638,CC(=O)c1cccc(C#CCCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,MTMPHCBWGMJMBG-UHFFFAOYSA-N
rxn:2:117731:146755,CC(NCCc1ncn[nH]1)SCCC#Cc1ccc2c(c1)C(=O)CC2,XWNSBLVXELUYLG-UHFFFAOYSA-N
rxn:2:169659:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc(=O)c2[nH]c(=S)[nH]c2[nH]1,AGSPVGCAGIPRJK-UHFFFAOYSA-N
rxn:2:118427:112725,S=c1ssc2c1C(NC1CSCCSC1)CCC2,AMRXOIKACZVUDH-UHFFFAOYSA-N
rxn:2:139810:147681,CC(Nc1c(N=O)c(=O)[nH]c(=S)n1C)SCCC#Cc1ccc2c(c1)C(=O)CCC2,NHRKUMIJCGPHPE-UHFFFAOYSA-N
rxn:2:124995:115410,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1cnoc1,DLQDUANYLMEVRV-UHFFFAOYSA-N
rxn:2:100066:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(-c2cncs2)n[nH]1,WVASUISCJNERLP-UHFFFAOYSA-N
rxn:2:114213:142664,CSc1cnc(-c2ccc(C(C)Nc3c[nH][nH]c3=O)s2)cn1,AZTPEVPLKMVBEO-UHFFFAOYSA-N
rxn:2:96594:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1ccnc(-c2cncs2)n1,WUBKVNDOLHSFHT-UHFFFAOYSA-N
rxn:2:76360:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCc1n[nH]nc1C,GWZLRGQVDMZRHG-UHFFFAOYSA-N
rxn:2:91717:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2[nH]ncc2N=O)cs1,QQLLQLYTXMDBNR-UHFFFAOYSA-N
rxn:2:108529:172618,CC(Nc1nc2cnncc2[nH]1)c1cc(-c2cc3sccc3s2)cs1,OHXSTLMCQQJNKT-UHFFFAOYSA-N
rxn:2:83428:172265,CC(Nc1n[nH]c(=O)[nH]c1=O)c1ccc(-c2ccc(-c3cccs3)s2)s1,MLCOTEMLMYRLPQ-UHFFFAOYSA-N
rxn:2:125845:128925,COc1cc(C)c(C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,WZBJVPCNLYUORP-UHFFFAOYSA-N
rxn:2:125845:74240,Cc1cc(C)c2c(c1)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,FYQGOSKBDHJIHB-UHFFFAOYSA-N
rxn:2:125845:125248,CCc1ccc(OC)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,YNRINQAYGRQXNW-UHFFFAOYSA-N
rxn:2:168112:121421,Cc1ccc(-c2cc(NC(C)c3c[nH][nH]c3=O)c(=O)[nH]n2)s1,BZYJMYFZKCARRV-UHFFFAOYSA-N
rxn:2:125845:87988,CCCOc1ccc(C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,YEWIMSGXCHGARG-UHFFFAOYSA-N
rxn:2:125845:85327,Cc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)cc1,OXCIOQJXDAQKCB-UHFFFAOYSA-N
rxn:2:110360:170658,CC(Nn1c(=O)[nH][nH]c1=O)c1cccc(-c2ccc(-c3cccs3)s2)n1,IPNZCXSFIOKSMV-UHFFFAOYSA-N
rxn:2:94862:109025,Cc1csc(-c2cc(C(C)NCc3cc(=O)[nH][nH]3)cs2)c1,IHILALDWKCNHJO-UHFFFAOYSA-N
rxn:2:125845:94925,CSc1ccc(C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,IKABKFREPZKEJG-UHFFFAOYSA-N
rxn:2:125845:115212,COc1cc2c(cc1OC)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,CZTASADZKGGUMY-UHFFFAOYSA-N
rxn:2:125845:100235,Cc1ccc2oc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2c1,WTHBAKUAHRDQMZ-UHFFFAOYSA-N
rxn:2:125845:144073,Cc1cccc(-c2ccc3c(c2)C(Nc2n[nH]c(=O)c(=O)[nH]2)CC3)c1,UEMHEZIZVMEXFC-UHFFFAOYSA-N
rxn:2:125845:90279,Cc1cc(C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,AUNWZLFPQQCENA-UHFFFAOYSA-N
rxn:2:92749:101558,CSCCC(Nc1nnn[nH]1)c1ccc2c(c1)CCCS2,QXGZDWBKTHTYRU-UHFFFAOYSA-N
rxn:2:125845:116515,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccs2)nc1,DPQOAJROCKCZTF-UHFFFAOYSA-N
rxn:2:125845:159550,COc1cc2ncccc2cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,GCVJVOUDWNXKOC-UHFFFAOYSA-N
rxn:2:125845:171956,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2ccc(-c3ccccn3)cc2)c1,XOXDZUNCHHJIOJ-UHFFFAOYSA-N
rxn:2:125845:173016,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccc(-c3ccco3)cc2)cs1,LALZVAZHCRLWSV-UHFFFAOYSA-N
rxn:2:125845:122193,Cc1ccc2occ(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2c1,RXFWHTFSRPHIME-UHFFFAOYSA-N
rxn:2:125845:169361,Cc1ccc(C)c(-c2ccc3c(c2)C(Nc2n[nH]c(=O)c(=O)[nH]2)CC3)c1,NTVFDGLVJUATME-UHFFFAOYSA-N
rxn:2:125845:154232,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(C)cc(=O)oc2c1,QBBAAFGXJISRNO-UHFFFAOYSA-N
rxn:2:114213:84225,CCc1ccc(-c2ccc(C(C)Nc3c[nH][nH]c3=O)s2)s1,JSBUNQPWXLPDOS-UHFFFAOYSA-N
rxn:2:131959:112725,O=C1SCCC1NC1CCCc2ssc(=S)c21,CVWRGPYGIPFXCH-UHFFFAOYSA-N
rxn:2:125845:124909,CCCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)cc1C,DSFQAZYIEPJWNQ-UHFFFAOYSA-N
rxn:2:101450:86237,CC(=O)c1cc(C2C(CSC(C)Nc3cnsn3)C2(F)F)cs1,RWBIAZRIXXWRFC-UHFFFAOYSA-N
rxn:2:78725:115754,CSCC(Nc1cocn1)c1ccc2c(c1)CCCS2,MZANGAGCJBXYIJ-UHFFFAOYSA-N
rxn:2:124995:117833,CCCC(CC)Nc1cc(-c2cccs2)n[nH]c1=O,NBNYHTJNLFWGOP-UHFFFAOYSA-N
rxn:2:125845:167857,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2ncccc2c1,JGLJCQZHYYSWQM-UHFFFAOYSA-N
rxn:2:125845:150305,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCCC#Cc1ccc2c(c1)CCC(=O)C2,ZJHMJFYVOGQVIW-UHFFFAOYSA-N
rxn:2:91451:112725,CC1(NC2CCCc3ssc(=S)c32)COC1,CWDRYUOHEPTGFI-UHFFFAOYSA-N
rxn:2:139209:78077,CCC(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2cscc2C)s1,GLEPLCGDOMAUSL-UHFFFAOYSA-N
rxn:2:125845:116063,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,SRXNXKJWRJXWOE-UHFFFAOYSA-N
rxn:2:125845:159185,C=C=CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2ccccc2c1,VCLUMDGDTJCARS-UHFFFAOYSA-N
rxn:2:125845:74779,CCCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)c(C)cc1C,NGIZHXBJNWWOMV-UHFFFAOYSA-N
rxn:2:125845:80859,COc1cccc2[nH]cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c12,CDUYAGCCYJCGRV-UHFFFAOYSA-N
rxn:2:95859:159258,CC(Nc1cnn2cc(C3CC3)cnc12)c1ncc(-c2ccc3ncsc3c2)s1,HPBVXAMCISADBT-UHFFFAOYSA-N
rxn:2:125845:164824,Cc1ccsc1-c1nc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,DHPIOCKAJMHMNR-UHFFFAOYSA-N
rxn:2:125845:170544,Cc1ccc(C)c2c(C)c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)sc12,CGIDMOIKKPXZFT-UHFFFAOYSA-N
rxn:2:96059:156548,Cc1cc(C)nc(CCCNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,HEAWZBWUAFTGSQ-UHFFFAOYSA-N
rxn:2:88801:159258,CC(Nc1ccc(-c2nccs2)nn1)c1ncc(-c2ccc3ncsc3c2)s1,KFDOJIZSFBFSDT-UHFFFAOYSA-N
rxn:2:125845:126829,CCCCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)cc1C,VSLNBHBOGDFNRK-UHFFFAOYSA-N
rxn:2:124788:156548,Cc1cnc(CCCCNC(C)c2ccc(-c3cccc4nsnc34)s2)s1,WPVRDGGTKUWKOC-UHFFFAOYSA-N
rxn:2:129097:156548,Cc1cnc(CCCNC(C)c2ccc(-c3cccc4nsnc34)s2)[nH]1,GPAGHVUPPXFKNS-UHFFFAOYSA-N
rxn:2:66976:125572,CC1CCCC(Nc2ncon2)CC1,CAENMDJJROJXQB-UHFFFAOYSA-N
rxn:2:109607:156548,CC(NCCCCC1N=N1)c1ccc(-c2cccc3nsnc23)s1,ZRWGYSMQZCQEBA-UHFFFAOYSA-N
rxn:2:131907:172035,CC(Nc1ncc(=O)[nH]n1)c1csc(-c2ccc3[nH]ccc3c2)c1,AHRPKIVQABNQHR-UHFFFAOYSA-N
rxn:2:138107:116388,CC(=O)c1cc(C#CCSC(C)NCC#Cc2nc(C)ns2)cs1,XWMUXSOPSGNSCM-UHFFFAOYSA-N
rxn:2:125845:163326,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCCC#Cc1ccc2c(c1)CCC2=O,DGSLCZQQPHGHFN-UHFFFAOYSA-N
rxn:2:139209:141988,Cc1cc(-c2ccc(C(C)Nc3n[nH]c(=O)[nH]3)s2)cs1,OEFKBEUWIJBKRM-UHFFFAOYSA-N
rxn:2:90311:159258,CC(Nc1nnc(Cc2cccs2)s1)c1ncc(-c2ccc3ncsc3c2)s1,FUGICYJMEOCERE-UHFFFAOYSA-N
rxn:2:124995:114252,CCC(Nc1cc(-c2cccs2)n[nH]c1=O)c1cn[nH]c1,GTXKIGKAPNAMPH-UHFFFAOYSA-N
rxn:2:125845:117820,CCC(CCC1CCCCC1)Nc1n[nH]c(=O)c(=O)[nH]1,BUWRQFTWTUPWJQ-UHFFFAOYSA-N
rxn:2:125845:117186,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2sccc2c1,AEOJKROCKKNCLK-UHFFFAOYSA-N
rxn:2:125845:80676,Cc1ccc(C(Nc2n[nH]c(=O)c(=O)[nH]2)C2CC2(F)F)cc1,SAHFLMJUUYMNBN-UHFFFAOYSA-N
rxn:2:93061:159258,CCCSc1ncc(NC(C)c2ncc(-c3ccc4ncsc4c3)s2)cn1,DEAVYYDGDAAZHT-UHFFFAOYSA-N
rxn:2:90771:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncc[nH]c2=O)CC1,LNNKIVKINPESII-UHFFFAOYSA-N
rxn:2:74902:113626,CSc1n[nH]c(NC(C)c2ccc(-c3cc[nH]c3)s2)n1,DFTFOUJGNJYTRO-UHFFFAOYSA-N
rxn:2:133641:112725,S=c1ssc2c1C(NC1CCSC1)CCC2,BLQHLJPNWKRPQL-UHFFFAOYSA-N
rxn:2:125845:66745,C=C=Cc1ccc(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,AQAXNKWDFUHUQB-UHFFFAOYSA-N
rxn:2:147486:172265,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc(-c3cccs3)s2)s1,XSWSWGQJFUCKST-UHFFFAOYSA-N
rxn:2:147486:85686,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1csc(-c2cccs2)c1,BQXXLRQEOSQROS-UHFFFAOYSA-N
rxn:2:76493:117115,CCN1CCc2n[nH]c(NC3CCc4c3ccc(C)c4C)c2C1,SGVAVFCXABELBF-UHFFFAOYSA-N
rxn:2:138879:171475,Cc1nc2c(NC(C)c3sc(-c4cccc(-c5cccnc5)c4)nc3C)n[nH]c(=O)n2n1,QFBIAGQEYRRAMC-UHFFFAOYSA-N
rxn:2:138879:155780,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1c(C)n[nH]c1C,KSYQVQHBRBOZQY-UHFFFAOYSA-N
rxn:2:136982:134879,CC1(C)Cc2ssc(=S)c2C(Nc2cnncn2)C1,KCGKVRFCUYKBBV-UHFFFAOYSA-N
rxn:2:93278:112725,CC(Cc1nc[nH]n1)NC1CCCc2ssc(=S)c21,HGKKACZYTHIMAP-UHFFFAOYSA-N
rxn:2:138879:170141,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5c(c4)OCCCO5)c3)n[nH]c(=O)n2n1,MXLKFATXOYUYIV-UHFFFAOYSA-N
rxn:2:138879:160109,COc1cccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)c1,NFEJQKXRRWOADW-UHFFFAOYSA-N
rxn:2:138879:163463,Cc1cccc(-c2nc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)s2)c1,JQXKYRRNROBNQY-UHFFFAOYSA-N
rxn:2:153842:85128,CCc1cccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)c1,RZKUHNUAWBMDFQ-UHFFFAOYSA-N
rxn:2:139097:170766,CCCn1ccc(NC2CCCc3ccc(-c4ccc5cc[nH]c5c4)cc32)nc1=O,WYBVKQQIXVIFAA-UHFFFAOYSA-N
rxn:2:153842:114668,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C3CCCC3)ccn2)cc1,MWYNVRIESGWRLQ-UHFFFAOYSA-N
rxn:2:110478:134879,CC(NC1CC(C)(C)Cc2ssc(=S)c21)c1nnn[nH]1,KAVMEARLNSZGJP-UHFFFAOYSA-N
rxn:2:147486:92488,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc(-c2ccsc2)cs1,OAHDSPBQYDVUHI-UHFFFAOYSA-N
rxn:2:124587:134879,CC1(C)Cc2ssc(=S)c2C(NCC2(c3nnn[nH]3)CC2)C1,NAHYCYPWYCYXHJ-UHFFFAOYSA-N
rxn:2:138879:160281,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2c(cn1)ncn2C,BCZAYVFZNMXBCQ-UHFFFAOYSA-N
rxn:2:138879:150069,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(-n2ccnc2)cc1,MQZGHMNWPKJYAV-UHFFFAOYSA-N
rxn:2:138879:90955,COc1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,ZHLADLYOVCCWKN-UHFFFAOYSA-N
rxn:2:125845:91138,Cc1ccc2[nH]cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2c1,CEJSMAHURVMQKW-UHFFFAOYSA-N
rxn:2:120442:112725,CC1(NC2CCCc3ssc(=S)c32)CSC1,LGUBSUCVUKREJN-UHFFFAOYSA-N
rxn:2:111568:74375,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1ccnc2ccsc12,TVTZSSHCLGZAKL-UHFFFAOYSA-N
rxn:2:71906:166234,Cc1cnc(-c2cc(NC(C)c3cnc(-c4ccc5ncsc5c4)s3)n[nH]2)s1,HDTIMJZXWVVZAY-UHFFFAOYSA-N
rxn:2:80613:122855,CC(NCc1c[nH]ncc1=O)c1ccc(-c2cccs2)s1,BZSGHIUYNNJICW-UHFFFAOYSA-N
rxn:2:110360:169604,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2ccc3ncsc3c2)s1,JIXHVNNRPHLRJC-UHFFFAOYSA-N
rxn:2:128274:156548,Cc1nc(CCCCNC(C)c2ccc(-c3cccc4nsnc34)s2)cs1,IBLCUGIPTDVXOB-UHFFFAOYSA-N
rxn:2:97900:171211,Cc1cc2[nH]ncc2cc1-c1ccc(CCC(C)Nc2n[nH]c3[nH]ncc23)cc1,ZFGXYQLBDKHYCX-UHFFFAOYSA-N
rxn:2:83428:146900,CC(Nc1n[nH]c(=O)[nH]c1=O)SCC#Cc1ccc2c(c1)C(=O)CCC2,AACPGVYWQRNOGM-UHFFFAOYSA-N
rxn:2:97900:172111,Cc1ccc(-c2cccc(C(Nc3n[nH]c4[nH]ncc34)C(C)C)c2)c(C)c1,UEVZRYYLZZBUCU-UHFFFAOYSA-N
rxn:2:135890:159258,CC(Nc1nc(-c2cccs2)c[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,LNDAXPGUDYQPDR-UHFFFAOYSA-N
rxn:2:79455:159258,CC(Nc1cc(-c2cccs2)[nH]n1)c1ncc(-c2ccc3ncsc3c2)s1,SHMPOFNKBUOMPL-UHFFFAOYSA-N
rxn:2:110853:159258,Cc1nn2c(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)cnc2s1,VAPMOYZUNKUMCY-UHFFFAOYSA-N
rxn:2:83460:137856,CCC(NC(C)SCCC#Cc1ccsc1C(C)=O)c1nnn[nH]1,FDAYPPBJPCMSKR-UHFFFAOYSA-N
rxn:2:73754:159258,CC(Nc1cc(-c2nccs2)n[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,YWTZCICZAPFYOF-UHFFFAOYSA-N
rxn:2:77717:169604,CSCCCCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,GFRAHLNSHMCXHY-UHFFFAOYSA-N
rxn:2:113242:169604,CC(Nc1nccn1Cc1nccs1)c1ccc(-c2ccc3ncsc3c2)s1,RZYNSQGDHCLTEU-UHFFFAOYSA-N
rxn:2:98729:159258,CC(NCCCCc1nccs1)c1ncc(-c2ccc3ncsc3c2)s1,ITFQWXWLYLRMEG-UHFFFAOYSA-N
rxn:2:114301:159258,CC(C)c1nnc(CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,LQJYZSLYVPDGMH-UHFFFAOYSA-N
rxn:2:125845:110519,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C(C)C,BJRGHQYTTJBOEH-UHFFFAOYSA-N
rxn:2:110360:169777,Cc1nc2ccc(-c3ccc(C(C)Nn4c(=O)[nH][nH]c4=O)s3)cc2s1,XTPVRNIDLGZIID-UHFFFAOYSA-N
rxn:2:125845:123888,CCOCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)s1,WOSBICPKTICQIJ-UHFFFAOYSA-N
rxn:2:125845:114774,Cc1[nH]ncc1-c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,YFDLAKIRUNQGCU-UHFFFAOYSA-N
rxn:2:110097:116388,CC(=O)c1cc(C#CCSC(C)Nc2ncn[nH]2)cs1,IMHWKIPAZCABPB-UHFFFAOYSA-N
rxn:2:110360:155002,Cc1ccc(-c2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)s2)c2cn[nH]c12,LAKSNXUZQBXJPN-UHFFFAOYSA-N
rxn:2:111568:138701,Cc1ccccc1-c1cc(C(C)Nc2nc(S(C)(=O)=O)n[nH]2)cs1,PYBDDSFERSFPOS-UHFFFAOYSA-N
rxn:2:166916:124273,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1ccc(-c2cnsc2)s1,GVISOHKGHIJVMT-UHFFFAOYSA-N
rxn:2:119796:159258,Cc1ncsc1-c1ncc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,IHHGKYOMZPZAJY-UHFFFAOYSA-N
rxn:2:111746:156548,CC(NCCCCc1cnccn1)c1ccc(-c2cccc3nsnc23)s1,GSJMUENHIOTKKK-UHFFFAOYSA-N
rxn:2:91717:70971,CSc1ncc(C)c(C(C)Nc2[nH]ncc2N=O)n1,ZTWMACJONVZGJY-UHFFFAOYSA-N
rxn:2:121445:74375,CCS(=O)(=O)c1n[nH]c(NC(C)c2ccnc3ccsc23)n1,NSFUHTDGHCRLOX-UHFFFAOYSA-N
rxn:2:125845:135503,CC1CCC(Nc2n[nH]c(=O)c(=O)[nH]2)CS1,WKVTZTUNDKAWAQ-UHFFFAOYSA-N
rxn:2:101450:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2cnsn2)cs1,KWFLFZQIBCAHRG-UHFFFAOYSA-N
rxn:2:125845:112725,O=c1[nH]nc(NC2CCCc3ssc(=S)c32)[nH]c1=O,HSKVKBZIVIGRNK-UHFFFAOYSA-N
rxn:2:75520:112725,S=c1ssc2c1C(NC1C[C@@H]3CSC[C@H]3C1)CCC2,OZTFSVVQOGLDTP-RUZZIDMASA-N
rxn:2:68373:112725,CC1(CNC2CCCc3ssc(=S)c32)CSC1,UPIZXERUVNWUNG-UHFFFAOYSA-N
rxn:2:103288:112725,CN=S(C)(=O)CCNC1CCCc2ssc(=S)c21,KONXHXIKZOQOEN-UHFFFAOYSA-N
rxn:2:121911:87143,CC(CCc1cnsc1)Nc1ccn[nH]c1=S,GRCQDWNEKLZUAA-UHFFFAOYSA-N
rxn:2:86621:112725,S=c1ssc2c1C(NC1C[C@H]3CSC[C@@H]3C1)CCC2,OZTFSVVQOGLDTP-HBEAOTSJSA-N
rxn:2:77440:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2cnon2)cs1,ZKTYHFNJMDSPKD-UHFFFAOYSA-N
rxn:2:72365:112725,CN(C)S(=N)(=O)NC1CCCc2ssc(=S)c21,MRUQVJWYVOEVEN-UHFFFAOYSA-N
rxn:2:76322:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cnsn2)CC1,DXJBVZYEQVGIGI-UHFFFAOYSA-N
rxn:2:88982:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(-c2cscn2)n[nH]1,ZOVHOPYPLMHBBO-UHFFFAOYSA-N
rxn:2:125845:75559,COc1cnc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,XCYZYGXAAIPZIC-UHFFFAOYSA-N
rxn:2:126247:74375,CC(Nc1ccnc(S(C)(=O)=O)n1)c1ccnc2ccsc12,KLUILZKPEWKILZ-UHFFFAOYSA-N
rxn:2:107651:137914,CSCCC1CC(Nc2cnco2)C1,CQVSZXRAQUOGJM-UHFFFAOYSA-N
rxn:2:111568:121820,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1cccc2ncccc12,BATQAVPNLCDBPF-UHFFFAOYSA-N
rxn:2:91717:108484,Cc1cncc(C(C)Nc2[nH]ncc2N=O)c1C,XEMCLDPPSQODBK-UHFFFAOYSA-N
rxn:2:101450:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1cnsn1,OTYZJQKJBCLUJB-UHFFFAOYSA-N
rxn:1:62565:7096,N[C@H]1CC[C@@H](c2cn(-c3ccnc4[nH]cc(I)c34)nn2)C1,IWXAWNNFRQQEKS-BDAKNGLRSA-N
rxn:1:59985:22883,FC(F)c1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(I)c1I,BFIBKAOERPATFL-MWLCHTKSSA-N
rxn:1:62688:8611,COC(=O)C(O)(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,HGMDEVPFUOCDQW-UHFFFAOYSA-N
rxn:1:65438:2124,CC(C)C(CN)c1cn(Cc2ccc(I)c(Cl)c2)nn1,RCRLFHFCBMPDBQ-UHFFFAOYSA-N
rxn:1:65438:11740,CC(CN)c1cn(Cc2ccc(I)c(Cl)c2)nn1,NJDLSDMWPIYSHP-UHFFFAOYSA-N
rxn:1:49414:22915,F[C@@H]1CC[C@@H]1n1cc(-c2cncc(-n3nc(C4CNC4)c(I)c3Cl)c2)nn1,CBSCZQIQQNAENL-OCCSQVGLSA-N
rxn:1:48922:35342,Nc1ccc(C(O)C(O)CCn2cc(-c3ccc(Cl)s3)nn2)c(Cl)c1Cl,JPSSTGUADBTMGS-UHFFFAOYSA-N
rxn:1:43719:2030,NC(CC1CCOC1)c1cn(-c2ccc(Cl)c(I)c2)nn1,UMAGORUMFVQGPJ-UHFFFAOYSA-N
rxn:1:65438:7781,CC(C)[C@@H](N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,HZSQKBVGINYRPM-CYBMUJFWSA-N
rxn:1:62688:34570,N[C@@H](CO)c1cn(-c2cc(I)cc(I)c2I)nn1,YQADUIPBXKICKV-ZETCQYMHSA-N
rxn:1:61784:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,UYWAPTRYNPUWPX-UHFFFAOYSA-N
rxn:1:43740:23200,Cc1cc(-n2cc(C(CN)C3CC3)nn2)ccc1Cl,FQBRDYVJBOKMNU-UHFFFAOYSA-N
rxn:1:41723:23199,NCCC(c1cn(-c2ccc(F)cc2I)nn1)C1CC1,QRSLNXDPBJRLDN-UHFFFAOYSA-N
rxn:1:41907:2010,NC(CC1CC1)c1cn(-c2ccc(I)cc2Cl)nn1,DRQFKOQHCGNHHI-UHFFFAOYSA-N
rxn:1:41723:39850,NC(c1cn(-c2ccc(F)cc2I)nn1)c1ccco1,BOLRDTATCBBXSZ-UHFFFAOYSA-N
rxn:1:43719:7307,NCC(Cc1cn(-c2ccc(Cl)c(I)c2)nn1)C1CC1,UIPXAQDKCQLDRU-UHFFFAOYSA-N
rxn:1:43740:2125,Cc1cc(-n2cc(C(C)C3CCCC3)nn2)ccc1Cl,MGEXPZOMTQMFHV-UHFFFAOYSA-N
rxn:1:43719:28401,COC(CN)c1cn(-c2ccc(Cl)c(I)c2)nn1,XZMQMLDVLBYPHE-UHFFFAOYSA-N
rxn:1:44511:22794,CC(C)Cc1nn(-c2cncc(-c3cn(CC(O)CCl)nn3)c2)c(Cl)c1I,LCRLBMXFHCLTPU-UHFFFAOYSA-N
rxn:1:49414:22741,F[C@@H]1CC[C@@H]1n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,LYGQKWIFPSFYGB-OCCSQVGLSA-N
rxn:1:62688:11646,O=C(Cl)OCc1cn(-c2cc(I)cc(I)c2I)nn1,NACWPLPSYXYKEG-UHFFFAOYSA-N
rxn:1:60213:22733,FC1CCC1n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,RXMKFZGOWVWXDO-UHFFFAOYSA-N
rxn:1:59267:31821,N#Cc1ncc(-c2cn(CCCCc3c(Cl)cc(N)cc3Cl)nn2)cc1Cl,QPFUJCJBIMDRGL-UHFFFAOYSA-N
rxn:1:62792:22741,CCCn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,MZIILKBSUGJDTR-UHFFFAOYSA-N
rxn:1:60213:22700,CCc1nn(-c2cncc(-c3cn(C4CCC4F)nn3)c2)c(I)c1Cl,NFSIWOCCJHXSRK-UHFFFAOYSA-N
rxn:1:60111:23538,Nc1c(-c2cn(I)nn2)oc2c(I)cncc12,WXAZNHKPDVKMDE-UHFFFAOYSA-N
rxn:1:41116:22700,CCc1nn(-c2cncc(-c3cn(C4CCC4)nn3)c2)c(I)c1Cl,UKSNLNIGHDPVSD-UHFFFAOYSA-N
rxn:1:62565:8826,NCCCCCc1cn(-c2ccnc3[nH]cc(I)c23)nn1,MHOGRZSZWRRWTE-UHFFFAOYSA-N
rxn:1:59269:31821,N#Cc1ncc(-c2cn(CCCCc3ccc(N)c(F)c3Cl)nn2)cc1Cl,PHILZOROTWBMSZ-UHFFFAOYSA-N
rxn:1:62688:7079,O=C1OCC(c2cn(-c3cc(I)cc(I)c3I)nn2)O1,CQILXQNBRKPFKG-UHFFFAOYSA-N
rxn:1:59985:22733,Clc1c(I)c(C2CC2)nn1-c1cncc(-c2cn([C@@H]3CC[C@H]3I)nn2)c1,NGKVXXOTLARDQI-TZMCWYRMSA-N
rxn:1:59268:39921,Nc1ccc(CCCCn2cc(-c3ccc(I)nn3)nn2)c(Cl)c1Cl,IHTVRUQRBFIQHL-UHFFFAOYSA-N
rxn:1:62588:2180,CSCC(N)c1cn(C2CCCC2I)nn1,KXMSCNAUABFIMY-UHFFFAOYSA-N
rxn:1:50007:771,FC1(F)C(Cn2cc(CCC3(CCI)N=N3)nn2)C1c1c(Cl)cncc1Cl,YKMXDAUQEJUIPI-UHFFFAOYSA-N
rxn:1:61784:18506,CCC(CC)n1cc(C)c(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)n1,NCJALDINJZJMLK-UHFFFAOYSA-N
rxn:1:60198:1363,O=CC1(Cc2cn(-c3c(I)ccnc3F)nn2)CCCS1,AUGHTPBMVUTRNQ-UHFFFAOYSA-N
rxn:1:62792:22733,CCCn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,SQIAURLMPXPHCU-UHFFFAOYSA-N
rxn:1:47474:791,Nc1ccc(F)c(C(O)C(O)Cn2cc(-c3ccccc3I)nn2)c1F,MNDPJFZLVMDUHD-UHFFFAOYSA-N
rxn:1:40181:22741,COC1COCC1n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,ODQLTWKULHFKQN-UHFFFAOYSA-N
rxn:1:49414:22700,CCc1nn(-c2cncc(-c3cn([C@H]4CC[C@H]4F)nn3)c2)c(I)c1Cl,NFSIWOCCJHXSRK-RISCZKNCSA-N
rxn:1:62561:22741,CO[C@@H]1COC[C@@H]1n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,ODQLTWKULHFKQN-LSDHHAIUSA-N
rxn:1:60181:22721,CC(C)c1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(I)c1I,YRMFUDZTIUACOX-KBPBESRZSA-N
rxn:1:55440:1394,OC1(c2cn(CC3CC3c3ccnc(Cl)c3Cl)nn2)CSC1,WHJLZAIZICMAOC-UHFFFAOYSA-N
rxn:1:60213:22701,CCc1nn(-c2cncc(-c3cn(C4CCC4F)nn3)c2)c(I)c1I,FAJUSHCPLKAUEJ-UHFFFAOYSA-N
rxn:1:60181:22801,CC(C)Cc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(I)c1Cl,VNVHHVCPQARRKT-HOTGVXAUSA-N
rxn:1:60181:22802,CC(C)Cc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(I)c1I,QVTVPADBEXKQJA-HOTGVXAUSA-N
rxn:1:62565:2480,CC1CCCC1(C=O)Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,VMQJBUBCIYVJFA-UHFFFAOYSA-N
rxn:1:64596:23095,O=C1CCC(CC(F)F)(c2cn(Cc3ccccc3I)nn2)N1,QKFTWGWQJCGCQD-UHFFFAOYSA-N
rxn:1:62561:22701,CCc1nn(-c2cncc(-c3cn([C@H]4COC[C@H]4OC)nn3)c2)c(I)c1I,PCRBCLLEMXQVNM-LSDHHAIUSA-N
rxn:1:49414:22701,CCc1nn(-c2cncc(-c3cn([C@H]4CC[C@H]4F)nn3)c2)c(I)c1I,FAJUSHCPLKAUEJ-RISCZKNCSA-N
rxn:1:62561:22733,CO[C@@H]1COC[C@@H]1n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,IJYMSZKSORMODW-LSDHHAIUSA-N
rxn:1:59278:22760,OCC(F)(F)Cn1cc(-c2cncc(-n3nc(C4CCC4)c(Cl)c3I)c2)nn1,GPZAIBFRYAUFOL-UHFFFAOYSA-N
rxn:1:61855:22738,CO[C@H]1COC[C@@H]1n1cc(-c2cncc(-n3nc(C4CC4)cc3I)c2)nn1,CBCHWZXVFGOBIJ-IRXDYDNUSA-N
rxn:1:65013:38708,O=C1N[C@H](c2cn(-c3cccc(I)c3)nn2)CO1,SNFQVWSDCXFJRV-JTQLQIEISA-N
rxn:1:51538:22802,CC(C)Cc1nn(-c2cncc(-c3cn(CC(=O)Cl)nn3)c2)c(I)c1I,STPWKLGSSNATRF-UHFFFAOYSA-N
rxn:1:43697:6348,O=C(Cl)OC1(c2cn(-c3cc(Cl)ccc3I)nn2)CCOC1,JTARROHJGNGWTO-UHFFFAOYSA-N
rxn:1:59278:22721,CC(C)c1nn(-c2cncc(-c3cn(CC(F)(F)CO)nn3)c2)c(I)c1I,LALYIQZMGCMTGE-UHFFFAOYSA-N
rxn:1:42573:20555,NNC(=O)c1ccc(C#CCn2cc(-c3cnc(Cl)c(I)c3N)nn2)s1,FIQZKYXUJPHVOK-UHFFFAOYSA-N
rxn:1:49432:12180,CC(c1cn(C2(CI)CCNC2)nn1)(C(F)F)C(F)F,MHPIDRHNKQEIFR-UHFFFAOYSA-N
rxn:1:49432:23727,FC1(c2cn(C3(CI)CCNC3)nn2)CSC1,YVZGZLIQGQAZIW-UHFFFAOYSA-N
rxn:1:49437:1394,OC1(c2cn(C3(CI)CCNCC3)nn2)CSC1,YNMHNFWWRQKVQQ-UHFFFAOYSA-N
rxn:1:49437:1401,CC(O)(c1cn(C2(CI)CCNCC2)nn1)C(F)(F)F,YKYJXKSTMZFWPL-UHFFFAOYSA-N
rxn:1:50325:37846,Cc1ncc(Cl)cc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,XKTKEGRWAYSQBZ-UHFFFAOYSA-N
rxn:1:62588:12180,CC(c1cn(C2CCCC2I)nn1)(C(F)F)C(F)F,AAKBYQKWINXCIU-UHFFFAOYSA-N
rxn:1:49437:3404,CC(O)(c1cn(C2(CI)CCNCC2)nn1)C(F)F,FJLPLGKMJDBOEW-UHFFFAOYSA-N
rxn:1:52414:39924,CNc1ccc(-c2cn(CCC3CC3c3ccc(N)c(C)c3Cl)nn2)nn1,GDUCQFCXOKYYAA-UHFFFAOYSA-N
rxn:1:49433:39712,FS(F)(F)(F)(F)c1cn(C2(CI)CNC2)nn1,IFKQVZVYBLVONC-UHFFFAOYSA-N
rxn:1:43719:1401,CC(O)(c1cn(-c2ccc(Cl)c(I)c2)nn1)C(F)(F)F,AWCMVKXEQVNPMB-UHFFFAOYSA-N
rxn:1:61784:22360,CSc1cnn(-c2cccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1N,LRQJAKKRSFVHFB-UHFFFAOYSA-N
rxn:1:40179:6341,O=C(Cl)OC1(c2cn(CC=Cc3c(Cl)cncc3Cl)nn2)CCSC1,QFUMTSUGKOGQAT-UHFFFAOYSA-N
rxn:1:61784:6187,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCSC1,IDPGLRXPNSIQDI-UHFFFAOYSA-N
rxn:1:43741:23801,Clc1nc(Cl)c2c(C#CCn3cc(C4(n5cccn5)CCSCC4)nn3)c[nH]c2n1,KUDBFQWDIUVJRA-UHFFFAOYSA-N
rxn:1:52452:39921,Cc1c(N)ccc(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)c1C,AOPRDRQSANVMRQ-UHFFFAOYSA-N
rxn:1:49433:22861,CCCc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(I)c1Cl,QTPJBKZQEZVSRA-UHFFFAOYSA-N
rxn:1:50325:31110,NNC(=O)c1ccc(C2C(Cn3cc(-c4cnc(N)c(Cl)c4)nn3)C2(F)F)s1,VSJMHCHISQVWOM-UHFFFAOYSA-N
rxn:1:62274:22720,CC(C)c1nn(-c2cncc(-c3cn(OCC(O)CO)nn3)c2)c(I)c1Cl,BFQBREGHBLAFKI-UHFFFAOYSA-N
rxn:1:65438:11753,NCC(O)c1cn(Cc2ccc(I)c(Cl)c2)nn1,PALDUOVTWPQKAL-UHFFFAOYSA-N
rxn:1:61784:3671,O=Cc1ccccc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,APDSGZLHSLAVLA-UHFFFAOYSA-N
rxn:5:194936:223468:227989,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C#CC)ccc1F,SXIMSBRCRXUCIN-UHFFFAOYSA-N
rxn:5:180883:229207:228419,C#Cc1cccc(-c2ccnc(C)c2)c1-c1cc(F)c(SC)cc1F,VDGRQHZCBXQASH-UHFFFAOYSA-N
rxn:5:194949:228792:229073,COc1cnccc1-c1cccc(C#N)c1-c1ccc(SC)c(F)c1,LUBWIBQELVCGHU-UHFFFAOYSA-N
rxn:5:194936:228999:227780,C#Cc1cncc(-c2cnc(C#C)c(-c3c(F)ccc([N+](=O)[O-])c3F)c2)c1,DUZCSPMBTFJPSX-UHFFFAOYSA-N
rxn:5:179174:228319:228419,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)cc1F,CBGJBDOGKMDIII-PKNBQFBNSA-N
rxn:5:181432:228419:228666,CSc1cc(F)c(-c2c(-c3ccc4ocnc4c3)cccc2C2CC2)cc1F,IUGIDCJPRJGPMN-UHFFFAOYSA-N
rxn:5:181432:228419:229295,CSc1cc(F)c(-c2c(-c3ccnn3C)cccc2C2CC2)cc1F,WYZUKICITODCLK-UHFFFAOYSA-N
rxn:5:194936:228711:229227,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1csc(C#N)c1,RQLZALVRFCSOTB-UHFFFAOYSA-N
rxn:5:181432:228419:229285,CSc1cc(F)c(-c2c(-c3cccn3C)cccc2C2CC2)cc1F,PUSVAOGGZCZANN-UHFFFAOYSA-N
rxn:5:194936:229058:229239,C#Cc1ncc(-c2cccnc2C#N)cc1-c1sccc1SC,WZNCHCMZEMACIL-UHFFFAOYSA-N
rxn:5:194936:229227:228475,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1cccc([N+](=O)[O-])c1F,PMUKGOWYQSXLQY-UHFFFAOYSA-N
rxn:5:181279:228420:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)c(F)c1,ZDTUMCUPCZQTHX-UHFFFAOYSA-N
rxn:5:194936:223373:227795,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccc(F)c([N+](=O)[O-])c1F,SEIYVOZUSYCHKK-UHFFFAOYSA-N
rxn:5:194936:223244:229177,C#Cc1ncc(-c2cc3cn[nH]c3cc2OC)cc1-c1c(F)cncc1F,LKHDOVTYTGMFDQ-UHFFFAOYSA-N
rxn:5:194936:229009:223462,C#Cc1ncc(-c2cc(C3CC3)cs2)cc1-c1cc(C)[nH]n1,VIKVXAYACOBRPW-UHFFFAOYSA-N
rxn:5:194936:229226:228475,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cccc([N+](=O)[O-])c1F,JSDJRDMQVXHFAD-UHFFFAOYSA-N
rxn:5:181279:228430:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)cc(SC)cc1F,VBSAJJQUMSNUAD-UHFFFAOYSA-N
rxn:5:194936:223458:227795,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1ccc(F)c([N+](=O)[O-])c1F,IYCCOFJTGHMREM-UHFFFAOYSA-N
rxn:5:194949:229031:228046,Cc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,ZSLRYQVNWDIPNL-UHFFFAOYSA-N
rxn:5:194936:223449:227795,C#Cc1ncc(-c2cc(=O)[nH]cc2F)cc1-c1ccc(F)c([N+](=O)[O-])c1F,RZFZHFUOGCIFCX-UHFFFAOYSA-N
rxn:5:194936:223466:228247,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(C(C)=O)ccc1F,MPUOXTQHSRECJT-UHFFFAOYSA-N
rxn:5:181072:229073:228419,COc1cnccc1-c1cccc(SC)c1-c1cc(F)c(SC)cc1F,JBBWFWHSJIUSQG-UHFFFAOYSA-N
rxn:5:194949:228625:229073,CCc1ccc(-c2c(C#N)cccc2-c2ccncc2OC)c(F)c1,LDLSKDBRAADBPQ-UHFFFAOYSA-N
rxn:5:194936:228673:228375,C#Cc1ncc(-c2cccc3nscc23)cc1-c1c(F)ccc(C#N)c1F,NPZDDNQYMHKSBZ-UHFFFAOYSA-N
rxn:5:194936:228711:229273,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1scnc1OC,WHYDTNLONKAIKZ-UHFFFAOYSA-N
rxn:5:194949:228791:228913,COc1nccc(-c2cccc(C#N)c2-c2ccc(SC)cc2F)c1F,NCWNDEWMLXZDSI-UHFFFAOYSA-N
rxn:5:194936:223319:229099,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1c(C)ccnc1F,SXMCLWMVSUISLK-UHFFFAOYSA-N
rxn:5:194936:223315:229188,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1ccnc(F)c1F,RWPMLVGBKOFMIY-UHFFFAOYSA-N
rxn:5:194947:228046:228437,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc(C(F)F)cc3F)ccnc21,DXAKDEIABNHKDS-UHFFFAOYSA-N
rxn:5:194936:228711:229230,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(C#N)cs1,GBNYQPWGYYFJIM-UHFFFAOYSA-N
rxn:5:194949:228641:228046,Cc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1C,WNAXOHLMOVPQLU-UHFFFAOYSA-N
rxn:5:194936:223468:225603,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C2(C#N)CCC2)c1F,GLXVYKVKPXPVBV-UHFFFAOYSA-N
rxn:5:194936:223320:228243,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cccc(C(C)=O)c1F,OKZJYRXHYPCCPH-UHFFFAOYSA-N
rxn:5:194936:223467:228403,C#Cc1ncc(-c2ncc[nH]2)cc1-c1ccc(F)c(OC)c1F,MLNOSYVWLUIYNL-UHFFFAOYSA-N
rxn:5:194949:228419:228768,CCc1cc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)c(F)cn1,CPHNPMWYAFLGLS-UHFFFAOYSA-N
rxn:5:194936:223423:227780,C#Cc1ncc(-c2cccc(C=NO)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,RRTCUASMCGATLF-UHFFFAOYSA-N
rxn:5:180878:228419:229020,C#Cc1cccc(-c2cc(C)nc(C)c2)c1-c1cc(F)c(SC)cc1F,CTDJXWYJGBFWFW-UHFFFAOYSA-N
rxn:5:194936:228673:228732,C#Cc1ncc(-c2cccc3nscc23)cc1-c1cccc(C#N)c1F,SJXRDPGZDGIEJY-UHFFFAOYSA-N
rxn:5:180883:229112:228419,C#Cc1cccc(-c2ccc(=O)n(C)c2)c1-c1cc(F)c(SC)cc1F,OFACBFSUWKQPSC-UHFFFAOYSA-N
rxn:5:180883:229295:228419,C#Cc1cccc(-c2ccnn2C)c1-c1cc(F)c(SC)cc1F,XIMSYXIFGGONTL-UHFFFAOYSA-N
rxn:5:194936:223464:227724,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(OC(F)F)ccc1F,VMVGFCOJMORKQO-UHFFFAOYSA-N
rxn:5:180883:228588:228419,C#Cc1cccc(-c2ccnc(C#CC)c2)c1-c1cc(F)c(SC)cc1F,WTMOLXUCUWKMGS-UHFFFAOYSA-N
rxn:5:181068:228319:228419,COc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)cc1F,CEGHDTUZAVNWOY-UHFFFAOYSA-N
rxn:5:194936:223426:227780,C#Cc1ncc(-c2cccc(/C=N/O)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,RRTCUASMCGATLF-YSURURNPSA-N
rxn:5:194936:223468:228139,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C#N)cc(OC)c1,RZBKSVBEVFXYKR-UHFFFAOYSA-N
rxn:5:181285:229062:228419,CCc1cccc(-c2ccc(C#N)n2C)c1-c1cc(F)c(SC)cc1F,FUUWDQVWFUNJSY-UHFFFAOYSA-N
rxn:5:181432:228419:229062,CSc1cc(F)c(-c2c(-c3ccc(C#N)n3C)cccc2C2CC2)cc1F,IHCBRICAMIDCDM-UHFFFAOYSA-N
rxn:5:180883:229062:228419,C#Cc1cccc(-c2ccc(C#N)n2C)c1-c1cc(F)c(SC)cc1F,FFIVCULSCAXRCO-UHFFFAOYSA-N
rxn:5:180883:228046:228791,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)cc1F,OJDNZTLIPZUKIP-UHFFFAOYSA-N
rxn:5:191340:228419:229107,CSc1cc(F)c(-c2c(CC#N)cccc2-c2c(C)cncc2F)cc1F,QDEFLSXPIPRYMN-UHFFFAOYSA-N
rxn:5:181072:228319:228419,COc1nccc(-c2cccc(SC)c2-c2cc(F)c(SC)cc2F)c1OC,JVXMPEFKSJHLHU-UHFFFAOYSA-N
rxn:5:181432:228419:229255,CSc1cc(F)c(-c2c(-c3ccncc3F)cccc2C2CC2)cc1F,WGPFSTQZRALFFT-UHFFFAOYSA-N
rxn:5:180883:228319:228825,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(C)cc1F,YSUJEPGTYIACJT-UHFFFAOYSA-N
rxn:5:180883:228319:228009,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,ILLFRJLQXXWROY-UHFFFAOYSA-N
rxn:5:180883:228319:229050,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc2sccc2s1,RHYPAZKKCUCPRA-UHFFFAOYSA-N
rxn:5:180883:228319:229234,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)s1,TTYZXRUCBCOZGT-UHFFFAOYSA-N
rxn:5:194936:223468:228758,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cnc1SC,LMVASSTUJGFSQB-UHFFFAOYSA-N
rxn:5:180883:228033:228419,C#Cc1cccc(-c2ccc3ncn(C)c3c2)c1-c1cc(F)c(SC)cc1F,OOQJJBKPMRQCGS-UHFFFAOYSA-N
rxn:5:194947:223425:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccccc2C=NO)cc1F,QLGJDZFJEWUSCZ-UHFFFAOYSA-N
rxn:5:180883:229224:228419,C#Cc1cccc(-c2ccnn2CC)c1-c1cc(F)c(SC)cc1F,UIKMYXNCHWSETD-UHFFFAOYSA-N
rxn:5:194947:223427:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccccc2/C=N/O)cc1F,QLGJDZFJEWUSCZ-BRJLIKDPSA-N
rxn:5:180883:228319:228613,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(CC)c(F)c1,GDZGHQNDMUTQIU-UHFFFAOYSA-N
rxn:5:194936:223464:228812,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)cccc1SC,DTHDKBDAXYHPOJ-UHFFFAOYSA-N
rxn:5:194947:229177:228792,CSc1ccc(-c2c(C#N)cccc2-c2c(F)cncc2F)cc1F,DFLUCFDWIYJQIW-UHFFFAOYSA-N
rxn:5:180878:229031:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C)cc1F,BBEZTMNGDQSHOO-UHFFFAOYSA-N
rxn:5:194936:223460:228923,C#Cc1ncc(-c2c[nH]c(C)n2)cc1-c1c(SC)ccnc1F,TUNCZRZLELLEJF-UHFFFAOYSA-N
rxn:5:194949:228420:228046,CSc1c(F)cc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1F,RWZOOBSNFWDFRD-UHFFFAOYSA-N
rxn:5:194949:228792:228319,COc1nccc(-c2cccc(C#N)c2-c2ccc(SC)c(F)c2)c1OC,VKSZSWTXQKGHBN-UHFFFAOYSA-N
rxn:5:180883:228046:228430,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)cc(SC)cc1F,BPNAJORCPIGMMN-UHFFFAOYSA-N
rxn:5:180883:228764:228791,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc(SC)cc1F,YCFTXLPESCLDCF-UHFFFAOYSA-N
rxn:5:179174:228046:228419,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,VRQLUVNMISFDFQ-FMIVXFBMSA-N
rxn:5:194949:228792:228046,CSc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1F,QXSRPQKGEKZCKU-UHFFFAOYSA-N
rxn:5:180883:223444:228419,C#Cc1cccc(-c2ccnc(NC)c2)c1-c1cc(F)c(SC)cc1F,BOZAIMFRNVHRFR-UHFFFAOYSA-N
rxn:5:180883:228319:229006,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)cc1,USGDCCLXDUZWLH-UHFFFAOYSA-N
rxn:5:180878:228429:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)ccc(SC)c1F,YLIKEBLWXIQPDN-UHFFFAOYSA-N
rxn:5:180883:228319:228420,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)c(F)c1,LZQXBMOLWVNYQL-UHFFFAOYSA-N
rxn:5:194936:228512:229177,C#Cc1ncc(-c2cccc(C#CC)c2)cc1-c1c(F)cncc1F,HDKSOCCPBSLMHB-UHFFFAOYSA-N
rxn:5:194936:223468:227383,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-n2ccnc2)c1,DIYUXIWPPGAKIG-UHFFFAOYSA-N
rxn:5:194936:228673:227780,C#Cc1ncc(-c2cccc3nscc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,UYSLRFDXOBTFRI-UHFFFAOYSA-N
rxn:5:194936:228711:228375,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1c(F)ccc(C#N)c1F,XVHKUSXPPWSXAF-UHFFFAOYSA-N
rxn:5:194947:228319:228420,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(SC)c(F)c2)c1OC,RYEBLYSGFWGOKK-UHFFFAOYSA-N
rxn:5:194936:223449:228475,C#Cc1ncc(-c2cc(=O)[nH]cc2F)cc1-c1cccc([N+](=O)[O-])c1F,HKQUIGSPCUYNIZ-UHFFFAOYSA-N
rxn:5:181432:228419:229100,CSc1cc(F)c(-c2c(-c3ccnc(C)c3F)cccc2C2CC2)cc1F,IQPHWUCBYRDPSA-UHFFFAOYSA-N
rxn:5:194936:223320:228279,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(F)cc(CC)cc1F,MQIBZRKZCXOTHM-UHFFFAOYSA-N
rxn:5:194936:228711:229315,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1ocnc1C,ASAIQBJVAMKUBV-UHFFFAOYSA-N
rxn:5:194936:223235:227759,C#Cc1ncc(-c2ccc(-c3cn[nH]c3)cc2)cc1-c1c(F)cc(F)c(OC)c1F,WNPPEFSETQVPSJ-UHFFFAOYSA-N
rxn:5:194936:223373:229073,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccncc1OC,ONFHPWAGMBCPCD-UHFFFAOYSA-N
rxn:5:194936:228711:229312,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1conc1C,PXKYZVGSAXWASF-UHFFFAOYSA-N
rxn:5:194936:229230:228883,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1cc(C#N)cnc1F,UJGXTFHHUXZECL-UHFFFAOYSA-N
rxn:5:194936:223397:228101,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1cc(C#N)cc(C#N)c1,CDUNOEJBJAKFNU-UHFFFAOYSA-N
rxn:5:194936:223464:228913,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccnc(OC)c1F,AYLAPGJWDAJSTK-UHFFFAOYSA-N
rxn:5:194936:223404:228606,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(CC)ccc1F,JUUPDVQFZLCIRM-UHFFFAOYSA-N
rxn:5:194936:223087:229191,C#Cc1ncc(-c2cc(C(F)(F)F)cc3[nH]ncc23)cc1-c1c(F)ccnc1F,WMMNWVVMTBYLFZ-UHFFFAOYSA-N
rxn:5:194936:229335:226326,C#Cc1ncc(-c2cscn2)cc1-c1cccc(C2(C#N)CC2)c1F,WSIWZGBKQBPIKI-UHFFFAOYSA-N
rxn:5:194936:223373:226331,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccc(C2(C#N)CC2)cc1F,FMHSISPHTFNRHG-UHFFFAOYSA-N
rxn:5:194936:223404:229291,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)cs1,PWSSSGDMPQZJHJ-UHFFFAOYSA-N
rxn:5:194936:223324:229107,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(C)cncc1F,KEMBZGPNIHLTQC-UHFFFAOYSA-N
rxn:5:194947:227201:228606,CCc1ccc(F)c(-c2c(C#N)cccc2-c2ccnc3ccc(F)cc23)c1,YSXZHMPAVHNYQA-UHFFFAOYSA-N
rxn:5:194936:223320:229292,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccoc1C,PRENAMVVDKQTMJ-UHFFFAOYSA-N
rxn:5:194947:228688:227575,CCOc1cnccc1-c1cccc(C#N)c1-c1c(OC)ccc(OC)c1F,ALNXKJCORWONAV-UHFFFAOYSA-N
rxn:5:194936:229343:228915,C#Cc1ncc(-c2ccsn2)cc1-c1cc(OC)cnc1F,BBSYCQIZJCOTLX-UHFFFAOYSA-N
rxn:5:194936:223373:228749,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cc(C#N)ccc1F,WNOYEAMGHOSELG-UHFFFAOYSA-N
rxn:5:194936:229230:228923,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1c(SC)ccnc1F,JVQXOOPBEWCUFH-UHFFFAOYSA-N
rxn:5:180883:229207:228791,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(SC)cc1F,MVQLYNYBEUUBMT-UHFFFAOYSA-N
rxn:5:194936:229058:229042,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cccc(C)c1F,PZVTVUFSYOJWIU-UHFFFAOYSA-N
rxn:5:194936:223464:227355,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(OCC)ccc(C)c1F,XVKLOLYWMDNMRO-UHFFFAOYSA-N
rxn:5:194936:223468:226844,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(C(=O)C(F)(F)F)c1,BCBWDAGITTVPPC-UHFFFAOYSA-N
rxn:5:194936:223410:227780,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,MCYQJKSEWVOIIU-UHFFFAOYSA-N
rxn:5:194936:229058:229222,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cc(C)c(C)s1,YGRZEZZDSCYBNI-UHFFFAOYSA-N
rxn:5:181285:229100:228419,CCc1cccc(-c2ccnc(C)c2F)c1-c1cc(F)c(SC)cc1F,NZVCHJDKHAWQMC-UHFFFAOYSA-N
rxn:5:181432:228419:228650,CSc1cc(F)c(-c2c(-c3ccc4nccn4c3)cccc2C2CC2)cc1F,RJNUHLSZVFYUMT-UHFFFAOYSA-N
rxn:5:194936:223468:227639,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cn(-c2cccs2)nc1C,FRRRVBMZGKXWSG-UHFFFAOYSA-N
rxn:5:194936:228673:228778,C#Cc1ncc(-c2cccc3nscc23)cc1-c1cccc(OC)c1F,FHIRTMSDFVHWIL-UHFFFAOYSA-N
rxn:5:181432:228419:229114,CSc1cc(F)c(-c2c(-c3cc(C)ncc3F)cccc2C2CC2)cc1F,IHANDFLTSBVMHI-UHFFFAOYSA-N
rxn:5:181285:228046:228279,CCc1cc(F)c(-c2c(CC)cccc2-c2ccnc3c2ccn3C)c(F)c1,WIDKPBZQBZPUMH-UHFFFAOYSA-N
rxn:5:195792:228319:228419,COc1nccc(-c2cncc(C3CC3)c2-c2cc(F)c(SC)cc2F)c1OC,GSYHITOCMQAJRN-UHFFFAOYSA-N
rxn:5:194936:228859:228475,C#Cc1ncc(-c2cccc3nsnc23)cc1-c1cccc([N+](=O)[O-])c1F,ATKGEQABJSXMQM-UHFFFAOYSA-N
rxn:5:194936:223465:226433,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cc(C)cc(-c2cncs2)c1,ZXYAVSAYMIONAO-UHFFFAOYSA-N
rxn:5:181285:229285:228419,CCc1cccc(-c2cccn2C)c1-c1cc(F)c(SC)cc1F,PLNFIYDHJFLAHY-UHFFFAOYSA-N
rxn:5:180883:223425:228419,C#Cc1cccc(-c2ccccc2C=NO)c1-c1cc(F)c(SC)cc1F,ZCNBBAWBXHHTEH-UHFFFAOYSA-N
rxn:5:182646:228319:228419,COc1nccc(-c2ccc3occc3c2-c2cc(F)c(SC)cc2F)c1OC,JTTQJYMQZVKTFI-UHFFFAOYSA-N
rxn:5:181432:228419:229259,CSc1cc(F)c(-c2c(-c3ccnc(F)c3)cccc2C2CC2)cc1F,KIKOZPPOXDGFKY-UHFFFAOYSA-N
rxn:5:181432:228419:228046,CSc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)cc1F,UTTPMLIHOVYLMJ-UHFFFAOYSA-N
rxn:5:180883:228049:228419,C#Cc1cccc(-c2ccc3nc(C)cn3c2)c1-c1cc(F)c(SC)cc1F,GVZWIFSTIURZRG-UHFFFAOYSA-N
rxn:5:180883:223347:228419,C#Cc1cccc(-c2cccc3c2CNC3=O)c1-c1cc(F)c(SC)cc1F,MWADCHUJPLAORN-UHFFFAOYSA-N
rxn:5:195322:228419:229107,COc1nccc(-c2c(C)cncc2F)c1-c1cc(F)c(SC)cc1F,SVTVGEAWMCJKHB-UHFFFAOYSA-N
rxn:5:194936:228588:227780,C#Cc1ncc(-c2ccnc(C#CC)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZVCPUVDQTISZGN-UHFFFAOYSA-N
rxn:5:198420:228319:227100,COc1nccc(-c2cnc3ccsc3c2-c2c(C)cc(C3CC3)cc2F)c1OC,MUXWLRQTJMVJBV-UHFFFAOYSA-N
rxn:5:195323:228319:228419,COc1nccc(-c2ccnc(OC)c2-c2cc(F)c(SC)cc2F)c1OC,DPTYIEIBJYKHCF-UHFFFAOYSA-N
rxn:5:194936:223375:228732,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cccc(C#N)c1F,PLPNYUZYIYLQGL-UHFFFAOYSA-N
rxn:5:180883:223427:228419,C#Cc1cccc(-c2ccccc2/C=N/O)c1-c1cc(F)c(SC)cc1F,ZCNBBAWBXHHTEH-DHRITJCHSA-N
rxn:5:188515:228319:228419,CCCOc1nccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)cc1F,BDAGNLGAANCCMX-UHFFFAOYSA-N
rxn:5:194936:228990:228475,C#Cc1ncc(-c2ccc(CCC)s2)cc1-c1cccc([N+](=O)[O-])c1F,FNXFMEMBEQYSJY-UHFFFAOYSA-N
rxn:5:180878:228625:228319,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(CC)cc1F,PEHDARBRGFTLDN-UHFFFAOYSA-N
rxn:5:194936:228999:227795,C#Cc1cncc(-c2cnc(C#C)c(-c3ccc(F)c([N+](=O)[O-])c3F)c2)c1,KEAHZVPGCUKPRN-UHFFFAOYSA-N
rxn:5:194936:223468:229007,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(SC)c1,GJFZFORLEJHOLZ-UHFFFAOYSA-N
rxn:5:180878:228824:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)cc(C)cc1F,APHYAMBKAPNULP-UHFFFAOYSA-N
rxn:5:194936:223416:228732,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1cccc(C#N)c1F,IGJDSIGFFRSXGJ-UHFFFAOYSA-N
rxn:5:194936:223469:228377,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(C)cc([N+](=O)[O-])c1,CZFPGGXCMIUBRJ-UHFFFAOYSA-N
rxn:5:194936:223468:227133,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2cccs2)c1,YZNBOFXXOKMMNY-UHFFFAOYSA-N
rxn:5:194936:223469:228204,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(C)cc(C#N)c1F,QWQCVKQQPZOYOJ-UHFFFAOYSA-N
rxn:5:194949:228429:228046,CSc1ccc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c1F,SZKVACRMRFWPJK-UHFFFAOYSA-N
rxn:5:194936:228577:229191,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1c(F)ccnc1F,GRLBMIREKAECIW-UHFFFAOYSA-N
rxn:5:180878:228419:229255,C#Cc1cccc(-c2ccncc2F)c1-c1cc(F)c(SC)cc1F,JNSKASPWYXMPFP-UHFFFAOYSA-N
rxn:5:194936:228312:229177,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1c(F)cncc1F,FWOJBRRNTHVLDB-UHFFFAOYSA-N
rxn:5:194936:223463:227401,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(-c2cnco2)c1,QLEOKJPLINEXMZ-UHFFFAOYSA-N
rxn:5:194936:228628:227780,C#Cc1ncc(-c2cc(C3CCC3)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZCQFWNMOTZZEII-UHFFFAOYSA-N
rxn:5:180878:228791:229100,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1ccc(SC)cc1F,SKORVHAJQHMQAX-UHFFFAOYSA-N
rxn:5:194936:223319:228923,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1c(SC)ccnc1F,OJWGEPJWNOHGMB-UHFFFAOYSA-N
rxn:5:194936:223464:228588,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccnc(C#CC)c1,YVXHEDSJAQWUGX-UHFFFAOYSA-N
rxn:5:194936:229230:227759,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1c(F)cc(F)c(OC)c1F,ULUXCKYJWGWILM-UHFFFAOYSA-N
rxn:5:180878:227980:228319,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)cc1F,NXBZAWUSWZWWKB-UHFFFAOYSA-N
rxn:5:194936:229313:227780,C#Cc1ncc(-c2cc(C)ns2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,QZNXJSGYHNYODI-UHFFFAOYSA-N
rxn:5:180878:228420:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1cc(F)c(SC)c(F)c1,NDAVHBNWOVTDNN-UHFFFAOYSA-N
rxn:5:194936:228711:229288,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1ccc(C)s1,QKFZWPJFAITHBJ-UHFFFAOYSA-N
rxn:2:100640:166234,CC(NCc1ccc2ncsc2n1)c1cnc(-c2ccc3ncsc3c2)s1,DNGIQBBANGIDEI-UHFFFAOYSA-N
rxn:2:135890:166234,CC(Nc1nc(-c2cccs2)c[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,LJGKEAFFMVPXSG-UHFFFAOYSA-N
rxn:2:117637:159258,CCc1ncc(CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,MXGSKVHVWXTCCZ-UHFFFAOYSA-N
rxn:2:133289:166234,CC(Nc1cc(-c2cccs2)n[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,GMMUQBGTXYUPBO-UHFFFAOYSA-N
rxn:2:125845:100079,COc1cnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,WHBMJLKUUGNECB-UHFFFAOYSA-N
rxn:2:79461:170658,CC(NCc1c[nH][nH]c1=O)c1cccc(-c2ccc(-c3cccs3)s2)n1,HNEYQICZXAYHAA-UHFFFAOYSA-N
rxn:2:139209:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2n[nH]c(=O)[nH]2)cs1,IOAQMKWQJZSOGW-UHFFFAOYSA-N
rxn:2:125845:96681,CCCc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,BFUGMZRITLECOW-UHFFFAOYSA-N
rxn:2:125845:125299,CSc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,UQPJYIOSUCIRCH-UHFFFAOYSA-N
rxn:2:125845:170277,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccc(-c3ccccn3)n2)s1,NTKJIUDTBVPRAW-UHFFFAOYSA-N
rxn:2:125845:93291,CCc1ccc(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,DTNXOOUELXDDGY-UHFFFAOYSA-N
rxn:2:125845:95208,Cc1c[nH]c2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cccc12,VGVUSIWQEAGKAL-UHFFFAOYSA-N
rxn:2:125845:111111,Cc1ccc(SC(C)C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,NBFHTTWQMCBJDI-UHFFFAOYSA-N
rxn:2:125845:170279,CC(C)c1ccc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)cc1,RCZTVOLHANJKED-UHFFFAOYSA-N
rxn:2:125845:131331,COc1ccc(C(C)C)cc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,GIERKSFEWCYOEK-UHFFFAOYSA-N
rxn:2:125845:80888,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cnc(-c2ccco2)s1,JRJHZSZRUWMWLN-UHFFFAOYSA-N
rxn:2:125845:158457,Cc1cc(C)c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)oc2c1,NRMUCBLWKTYUDQ-UHFFFAOYSA-N
rxn:2:125845:88499,CCc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc2ncoc12,YOBHASBSQUURJF-UHFFFAOYSA-N
rxn:2:125845:69852,Cc1ccc(C)c(C(CSC(C)C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,QMXHELGMMUDERX-UHFFFAOYSA-N
rxn:2:139209:101852,CSc1cc(C)cc(C(C)Nc2n[nH]c(=O)[nH]2)c1,SPIUYLPSBQPVLH-UHFFFAOYSA-N
rxn:2:125845:140477,CC(C)c1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cs1,NBUXRUJASAEUBM-UHFFFAOYSA-N
rxn:2:74902:85400,CSc1n[nH]c(NC(C)c2ccc(-c3cccnc3)s2)n1,HLBQFPLZEIBOHF-UHFFFAOYSA-N
rxn:2:81870:156548,Cc1cccnc1CCCCNC(C)c1ccc(-c2cccc3nsnc23)s1,MNFDFKJDFMKOBF-UHFFFAOYSA-N
rxn:2:95645:159258,CC(NCCc1nc2c([nH]1)CCCC2)c1ncc(-c2ccc3ncsc3c2)s1,WWIXQADYKWXOBQ-UHFFFAOYSA-N
rxn:2:116442:166234,CC(Nc1cc(-c2ncccn2)[nH]n1)c1cnc(-c2ccc3ncsc3c2)s1,WDENNJQBMLZOTQ-UHFFFAOYSA-N
rxn:2:76089:156548,Cc1ccnc(CCCCNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,LHSSFAFXWNRFOO-UHFFFAOYSA-N
rxn:2:125845:121754,Cc1ccc2c(c1C)OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,NMHAVSCGCPOOBC-UHFFFAOYSA-N
rxn:2:125845:143770,O=c1[nH]nc(NC2CCc3c(-c4cc[nH]c4)cccc32)[nH]c1=O,TXCUCJFYOINFKE-UHFFFAOYSA-N
rxn:2:125845:110334,Cc1ccc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc2c1,CONDXJOPZLTUCD-UHFFFAOYSA-N
rxn:2:125845:110743,COc1c(C)cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,RLQSDVYIQFHTAB-UHFFFAOYSA-N
rxn:2:125845:141510,COc1ccc(OC)c2c1CC2Nc1n[nH]c(=O)c(=O)[nH]1,ZPCHSAATYLOLEA-UHFFFAOYSA-N
rxn:2:125845:70645,COc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,JJXKOUAQNIQGTO-UHFFFAOYSA-N
rxn:2:125845:66804,Cc1ccc2c(c1)C(C)CC2Nc1n[nH]c(=O)c(=O)[nH]1,PAPNKWVHAXDOFH-UHFFFAOYSA-N
rxn:2:125845:148705,COc1ccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)nccc2c1,HXLNPDZXJOBZBC-UHFFFAOYSA-N
rxn:2:125845:151179,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)-c1ccccc1-2,FGNRSHDPRNNWOE-UHFFFAOYSA-N
rxn:2:125845:80762,Cc1ccc2c(c1)C(C)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,AXALKLVAJFQHPG-UHFFFAOYSA-N
rxn:2:110360:172676,CC(Nn1c(=O)[nH][nH]c1=O)c1cc2cc(-c3cccc4ncoc34)ccc2o1,MUFJWGHAIUMUHD-UHFFFAOYSA-N
rxn:2:125845:91582,Cc1ccc(C2CC(Nc3n[nH]c(=O)c(=O)[nH]3)C2)cc1,QZKAVMDPGZQHTO-UHFFFAOYSA-N
rxn:2:125845:131463,Cc1[nH]cc2c1CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,RNDSQKLXKLCSPG-UHFFFAOYSA-N
rxn:2:125845:97056,Cc1ccc2c(c1)OCCCC2Nc1n[nH]c(=O)c(=O)[nH]1,ITIIOTSOQYTEGV-UHFFFAOYSA-N
rxn:2:125845:103126,Cc1cccc(C2CC(Nc3n[nH]c(=O)c(=O)[nH]3)C2)c1,KRXVCMXUTJFHLV-UHFFFAOYSA-N
rxn:2:125845:147081,Cc1cc2ccccc2nc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,VIJVWVZNOFXCSK-UHFFFAOYSA-N
rxn:2:125845:132995,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C2CC2)c1,RWKQHBZWSPXTHD-UHFFFAOYSA-N
rxn:2:125845:83516,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)C(F)C2,BMUCFQYTCBCAEJ-UHFFFAOYSA-N
rxn:2:110360:151136,CC(Nn1c(=O)[nH][nH]c1=O)c1cc2cc(-c3cc[nH]c3)ccc2o1,VFLFIGGOIHAEMP-UHFFFAOYSA-N
rxn:2:125845:115889,Cc1cccc2c1C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,ZDLBGKYPVFTYAF-UHFFFAOYSA-N
rxn:2:125845:103762,Cc1cc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cn1,OZIBOJSIWOYHPD-UHFFFAOYSA-N
rxn:2:125845:142136,Cc1ccc2c(c1)CC(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,FHOGYFJJDOVOPL-UHFFFAOYSA-N
rxn:2:139209:161296,O=c1[nH]nc(NC2CCCc3c2ccc2[nH]ccc32)[nH]1,JOJNDJZEMYMFIM-UHFFFAOYSA-N
rxn:2:125845:114486,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,DEVJUVPVHYKXQT-UHFFFAOYSA-N
rxn:2:125845:101506,O=c1cc2c(c[nH]1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,RJIZTIQZKNPQEX-UHFFFAOYSA-N
rxn:2:125845:156918,Cc1cc(-c2ccoc2)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,MGFFVEICFGBAKN-UHFFFAOYSA-N
rxn:2:125845:136400,O=c1[nH]nc(NC2COc3cnccc32)[nH]c1=O,BONRMGPXFWGHLE-UHFFFAOYSA-N
rxn:2:125845:72130,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)COC2,WJCNNGOTRBRXRS-UHFFFAOYSA-N
rxn:2:125845:81846,Cc1ccoc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,FZAFBDKCVAUPBA-UHFFFAOYSA-N
rxn:2:125845:159617,COc1ccncc1-c1cc(C)cc2c1OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,URDXXPDCALFXRJ-UHFFFAOYSA-N
rxn:2:125845:91584,Cc1cnc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,YXCHNEQLQBEYQG-UHFFFAOYSA-N
rxn:2:125845:132362,O=c1[nH]nc(NC2CCCc3cnccc32)[nH]c1=O,KEHILINOVCZCTM-UHFFFAOYSA-N
rxn:2:125845:66591,CCOc1ccc2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,QXIRYQLWIULYLW-UHFFFAOYSA-N
rxn:2:125845:78519,COc1ccc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,GPVFHXXMYADDDR-UHFFFAOYSA-N
rxn:2:125845:128350,O=c1[nH]nc(NC2CC3CCCc4cccc2c43)[nH]c1=O,JQCQUQJJNLBNJR-UHFFFAOYSA-N
rxn:2:125845:71180,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)nc1,PPOWSCDLYRUSBH-UHFFFAOYSA-N
rxn:2:125845:112567,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(OC(C)(C)C)cc1,WSNJMZYHWSTKTP-UHFFFAOYSA-N
rxn:2:125845:73156,Cc1ccncc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,WBJAMUSXWHGLKV-UHFFFAOYSA-N
rxn:2:125845:69906,Cc1cc(C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)C(C)O2,ZQACBKSIBGQUMX-UHFFFAOYSA-N
rxn:2:125845:111998,Cc1ccc2c(c1C)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,YZXHOIAJZZGKFG-UHFFFAOYSA-N
rxn:2:125845:74602,COc1cnc(C)nc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,REDIGQCUUJCQNG-UHFFFAOYSA-N
rxn:2:125845:139149,Cc1cc2c(cc1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,ODFZCTNAZHWRHB-UHFFFAOYSA-N
rxn:2:125845:116170,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)C(C)C2,BRPGHYSOJHREQU-UHFFFAOYSA-N
rxn:2:125845:77135,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cn[nH]c2)cc1,BRJJQOAYBLSMJG-UHFFFAOYSA-N
rxn:2:125845:133993,CCOc1cc(C)ccc1C(CC)Nc1n[nH]c(=O)c(=O)[nH]1,UAGJIQCQINDMBD-UHFFFAOYSA-N
rxn:2:125845:84548,Cc1ccc2c(c1)OC(C)CC2Nc1n[nH]c(=O)c(=O)[nH]1,DQOUABAGRYKJGS-UHFFFAOYSA-N
rxn:2:125845:105013,Cc1ccc2c(c1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,QFOKUDVQNBVCSB-UHFFFAOYSA-N
rxn:2:125845:169111,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2ccc3ccccc3c2c1,RBOJTUHXKMHYCZ-UHFFFAOYSA-N
rxn:2:110360:149063,Cc1ccc2nc(C)cc(C(C)Nn3c(=O)[nH][nH]c3=O)c2c1,GYHKRCYUSDMCNC-UHFFFAOYSA-N
rxn:2:125845:147379,Cc1cccc(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2)c1,OYOSLKAIMGIVGP-UHFFFAOYSA-N
rxn:2:125845:143882,O=c1[nH]nc(NC2COc3cc4ccccc4cc32)[nH]c1=O,SAIQVJJPDSLBDK-UHFFFAOYSA-N
rxn:2:125845:89735,Cc1ccc2c(c1C)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,QMRSVCNFMMIGEW-UHFFFAOYSA-N
rxn:2:80722:161296,O=c1ncnc(NC2CCCc3c2ccc2[nH]ccc32)[nH]1,OPZZSMQJLYZBQP-UHFFFAOYSA-N
rxn:2:110360:169414,Cc1ccc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)o1,FGCNENZSTDNGAN-UHFFFAOYSA-N
rxn:2:125845:110322,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)nc1C,RDJNVWMIXWMNPW-UHFFFAOYSA-N
rxn:2:125845:71110,COc1cc(C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,OWOFZUUTAMUQEA-UHFFFAOYSA-N
rxn:2:125845:116678,O=c1[nH]nc(NC2CCCc3cc4c(cc32)CCCC4)[nH]c1=O,GPGOWAWRVDVENP-UHFFFAOYSA-N
rxn:2:125845:140270,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,ZQOBRKFMBFNKAW-UHFFFAOYSA-N
rxn:2:95782:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)Nc2cc3nccnc3s2)s1,OIFLUDOAQYCMIW-UHFFFAOYSA-N
rxn:2:125845:71998,Cc1ccnc2[nH]cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c12,YXYBNAGLBHSUSW-UHFFFAOYSA-N
rxn:2:111568:156679,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1ccc(-c2cccc3[nH]ncc23)s1,FREVNKSNCQHWJY-UHFFFAOYSA-N
rxn:2:141003:146900,CCc1cc2c(=O)[nH]c(NC(C)SCC#Cc3ccc4c(c3)C(=O)CCC4)nc2s1,OKQHDSJZTRPQMG-UHFFFAOYSA-N
rxn:2:111568:84587,Cc1n[nH]cc1-c1csc(C(C)Nc2nc(S(C)(=O)=O)n[nH]2)c1,DOHRFKPMVGQQHN-UHFFFAOYSA-N
rxn:2:94862:92027,CC(NCc1cc(=O)[nH][nH]1)c1csc(-c2ccco2)c1,GWZHGRYSEBBDEA-UHFFFAOYSA-N
rxn:2:125845:125091,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2cnccc2s1,ZHMYETIKYPQUQT-UHFFFAOYSA-N
rxn:2:131373:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)Nc2ncc([S-])cn2)s1,PIYLYZZTRUNNEA-UHFFFAOYSA-M
rxn:2:125845:109889,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCO2,DGUFEOHAIBWXCU-UHFFFAOYSA-N
rxn:2:122648:85686,CCC1(CNC(C)c2csc(-c3cccs3)c2)N=N1,BMLUJWOOLPHIOA-UHFFFAOYSA-N
rxn:2:111568:116388,CC(=O)c1cc(C#CCSC(C)Nc2nc(S(C)(=O)=O)n[nH]2)cs1,HCVYSENJJWGDJN-UHFFFAOYSA-N
rxn:2:141003:67972,CCc1cc2c(=O)[nH]c(NC(C)SCCCc3cc(C(C)=O)ccc3C)nc2s1,PANGGEDDYCPQAQ-UHFFFAOYSA-N
rxn:2:111568:81912,Cc1ccccc1-c1csc(C(C)Nc2nc(S(C)(=O)=O)n[nH]2)c1,UMGZFWDXJVAFLV-UHFFFAOYSA-N
rxn:2:148561:149983,COc1cnc2[nH]cc(-c3ccc(C(C)Nc4c(N=O)c(=O)nc5sccn45)s3)c2c1,NSFDPOYVYHFLRA-UHFFFAOYSA-N
rxn:2:125845:119826,Cc1ccc2sc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)nc2c1,YAVSSJPXXXVOCK-UHFFFAOYSA-N
rxn:2:97465:159258,CC(Nc1nc2ncccc2[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,LSFAPNHKMKARIR-UHFFFAOYSA-N
rxn:2:141847:84225,CCc1ccc(-c2ccc(C(C)Nn3cnnn3)s2)s1,KMUHDUVJAZIFFD-UHFFFAOYSA-N
rxn:2:98729:169604,CC(NCCCCc1nccs1)c1ccc(-c2ccc3ncsc3c2)s1,NOVSCCVGTRTVHS-UHFFFAOYSA-N
rxn:2:110360:80002,CCCC(CSc1cccs1)Nn1c(=O)[nH][nH]c1=O,DAZMDXYXOQKSNC-UHFFFAOYSA-N
rxn:2:94862:107408,CC(NCc1cc(=O)[nH][nH]1)c1ccc(-c2ccsc2)s1,MMIMZVBEWJVNNE-UHFFFAOYSA-N
rxn:2:86297:109025,Cc1csc(-c2cc(C(C)NCc3cnsn3)cs2)c1,WOGJAAHOKLRTTJ-UHFFFAOYSA-N
rxn:2:124792:160388,CC(=O)c1ccc(C)c(C#CCSC(C)NCc2ccn[nH]2)c1,RHOIOFCKDPASOK-UHFFFAOYSA-N
rxn:2:157019:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc2cc3[nH]c(C)nc3cc2c(=O)[nH]1,VROWLNPPNHIUSY-UHFFFAOYSA-N
rxn:2:160183:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc2cc3ccccc3cc2c(=O)[nH]1,WLXIDPZMEORKFV-UHFFFAOYSA-N
rxn:2:79461:170892,CC(NCc1c[nH][nH]c1=O)c1ccc(-c2cc3sccc3s2)s1,AGSRPSBPGSUESL-UHFFFAOYSA-N
rxn:2:141695:115754,CSCCC(NC(CSC)c1ccc2c(c1)CCCS2)c1nnn[nH]1,AFGNWKNGKMRGDH-UHFFFAOYSA-N
rxn:2:153702:156548,CCc1nn(-c2cnc(OC)c(C)c2)cc1CNC(C)c1ccc(-c2cccc3nsnc23)s1,AZQYSDAWUZCFOK-UHFFFAOYSA-N
rxn:2:107846:159258,Cc1ncc(CCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,RSDPHJHTKJEHMO-UHFFFAOYSA-N
rxn:2:119259:156548,CC(NCCCC1CCCC(F)(F)C1)c1ccc(-c2cccc3nsnc23)s1,BRMVCHJQOCMMJB-UHFFFAOYSA-N
rxn:2:94516:156548,CC(NCCCc1nc2c(s1)CSCC2)c1ccc(-c2cccc3nsnc23)s1,GVYVMSYQIBNEEG-UHFFFAOYSA-N
rxn:2:163732:166336,CCc1nn(-c2ccc(OC)c(C)c2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,XUHPCDYEMKKAES-UHFFFAOYSA-N
rxn:2:87377:169604,Cc1nc(CCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cs1,HPTYTCASTYFUDM-UHFFFAOYSA-N
rxn:2:123187:159258,Cc1cnc(CCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,TYIISARBCXCJNI-UHFFFAOYSA-N
rxn:2:92662:159258,Cc1cc(-c2cc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)[nH]n2)no1,PZILXUFEEOWKKR-UHFFFAOYSA-N
rxn:2:76089:169604,Cc1ccnc(CCCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,SWXGMVZNYJQOPK-UHFFFAOYSA-N
rxn:2:110360:171510,CCC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2ccc3ncsc3c2)s1,SKELKZBLIOLEQO-UHFFFAOYSA-N
rxn:2:112830:156548,CC(NCCCCc1ncccn1)c1ccc(-c2cccc3nsnc23)s1,ZGRDVBAUZGNBDX-UHFFFAOYSA-N
rxn:2:106218:159258,Cc1ncsc1CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,IYGUEJYSQPNQLG-UHFFFAOYSA-N
rxn:2:114505:159258,CCn1ccnc1CCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,GKANIHMZLANZCB-UHFFFAOYSA-N
rxn:2:149099:160388,CC(=O)c1ccc(C)c(C#CCSC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)c1,MLWIBUGIJLIVND-UHFFFAOYSA-N
rxn:2:75458:169604,CC(Nc1nc(-c2ccsc2)c[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,GWIWZXSAEGJJMF-UHFFFAOYSA-N
rxn:2:124471:156548,CC(NCc1cc(C2CCC2)nc(C2CC2)n1)c1ccc(-c2cccc3nsnc23)s1,KHHSGAKSYRDQJM-UHFFFAOYSA-N
rxn:2:71006:116388,CC(=O)c1cc(C#CCSC(C)Nn2cn[nH]c2=O)cs1,ZNTWDPORSKFVHW-UHFFFAOYSA-N
rxn:2:135306:159258,CC(NCCc1nc2c(o1)CCSC2)c1ncc(-c2ccc3ncsc3c2)s1,MHIKJFHMQRDPBY-UHFFFAOYSA-N
rxn:2:136535:159258,CCC(C)Sc1nnc(NC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,ALPTYBVYPQFHGX-UHFFFAOYSA-N
rxn:2:113335:159258,CC(NCCc1cnc(C2CC2)s1)c1ncc(-c2ccc3ncsc3c2)s1,VEABAUCSZMXKDU-UHFFFAOYSA-N
rxn:2:103556:159258,CC(NCc1cnc2[nH]ccc2c1)c1ncc(-c2ccc3ncsc3c2)s1,PEKQKAYVEHYVGS-UHFFFAOYSA-N
rxn:2:141268:159258,CC(NCCc1cc2cccnc2[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,KKAPIITVGWGHEG-UHFFFAOYSA-N
rxn:2:117969:157403,COc1cncnc1-c1ccc(C(C)Nc2cc(-c3cc(C)cs3)n[nH]2)s1,FKCWFGNEEWZGCQ-UHFFFAOYSA-N
rxn:2:136508:156548,CC(NCCCCc1nc[nH]n1)c1ccc(-c2cccc3nsnc23)s1,SMBWGOKCHFJVFR-UHFFFAOYSA-N
rxn:2:149099:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc(=O)c2cc3c(cc2[nH]1)CCC3,QQIPLSGOTQPHCV-UHFFFAOYSA-N
rxn:2:74393:109025,Cc1csc(-c2cc(C(C)NCc3ncno3)cs2)c1,SCKKGLGYCZQYSE-UHFFFAOYSA-N
rxn:2:128153:109025,Cc1csc(-c2cc(C(C)NCc3onc4ncoc34)cs2)c1,WHFINIAFBGWAEN-UHFFFAOYSA-N
rxn:2:117485:137856,CC(=O)c1sccc1C#CCCSC(C)NC1(c2nn[nH]n2)CCCC1,RZILQTDVHZJJRB-UHFFFAOYSA-N
rxn:2:114213:139451,Cc1oncc1-c1cc(C(C)Nc2c[nH][nH]c2=O)cs1,FTBICSOOQVSXCF-UHFFFAOYSA-N
rxn:2:139810:137914,CSCCC1CC(Nc2c(N=O)c(=O)[nH]c(=S)n2C)C1,NYBBXLGQTQQBRT-UHFFFAOYSA-N
rxn:2:97858:101558,CSCCC(NCCc1cnc[nH]1)c1ccc2c(c1)CCCS2,HNVBBPZWEYXXQO-UHFFFAOYSA-N
rxn:2:108241:124690,CC(=O)c1sccc1C#CCSC(C)Nc1cc(C)n[nH]1,BKFIHNFGDMLBLA-UHFFFAOYSA-N
rxn:2:125751:156548,CC(NCC#Cc1cscn1)c1ccc(-c2cccc3nsnc23)s1,ZBZMCPASSWZNHR-UHFFFAOYSA-N
rxn:2:79392:84519,CC(=O)c1ccc(C#CCCSC(C)NCCCCc2cn[nH]c2)s1,LLJLGRIMAARNOH-UHFFFAOYSA-N
rxn:2:149894:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1,JWWHLASUTNXPHK-UHFFFAOYSA-N
rxn:2:166916:147681,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)SCCC#Cc1ccc2c(c1)C(=O)CCC2,PTOKTCQVEQUJFX-UHFFFAOYSA-N
rxn:2:139810:74375,CC(Nc1c(N=O)c(=O)[nH]c(=S)n1C)c1ccnc2ccsc12,YMBSXKXPGREZOL-UHFFFAOYSA-N
rxn:2:74238:156548,CSc1ccccc1CCCNC(C)c1ccc(-c2cccc3nsnc23)s1,XRVMQHQUUXQQJC-UHFFFAOYSA-N
rxn:2:96991:139451,CSc1c(NC(C)c2csc(-c3cnoc3C)c2)c(=O)c1=O,PTDOEJAEKROHSI-UHFFFAOYSA-N
rxn:2:74284:133432,COc1csc(-c2csc(C(C)Nn3ccnn3)c2)c1,LUQUPPLXFRFEOE-UHFFFAOYSA-N
rxn:2:73754:166234,CC(Nc1cc(-c2nccs2)n[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,IISYWEYVSLGQRY-UHFFFAOYSA-N
rxn:2:125845:93393,O=c1[nH]nc(NC2CCc3c2[nH]c2ccccc32)[nH]c1=O,WYIXGBDCVCSOEL-UHFFFAOYSA-N
rxn:2:125845:169248,Cc1cccc(-c2cccc3c2CCCC3Nc2n[nH]c(=O)c(=O)[nH]2)c1,FONVGYIGOSLZLY-UHFFFAOYSA-N
rxn:2:125845:100549,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C2(F)COC2)cc1,ZGBFZQBEIXCJEQ-UHFFFAOYSA-N
rxn:2:125845:79186,COC(c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1)C(C)(C)C,IOAGCUYWKDLLIG-UHFFFAOYSA-N
rxn:2:125845:144751,O=c1[nH]nc(NC2CCCc3[nH]c4ccccc4c32)[nH]c1=O,QQWGJBTXTZMXDT-UHFFFAOYSA-N
rxn:2:125845:99260,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)[C@H](C)C2,BRPGHYSOJHREQU-RZZZFEHKSA-N
rxn:2:125845:135047,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)[C@@H](C)C2,BRPGHYSOJHREQU-YMNIQAILSA-N
rxn:2:125845:128223,Cc1ccc2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,LGZMUMHADFXQJN-UHFFFAOYSA-N
rxn:2:125845:98062,Cc1ccnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,RXHQKGLVDCKTHO-UHFFFAOYSA-N
rxn:2:125845:67510,CCOc1cccc2c1OCC2Nc1n[nH]c(=O)c(=O)[nH]1,JRYNAQKSBKOUEZ-UHFFFAOYSA-N
rxn:2:110360:160027,Cc1[nH]nc2ccc(-c3ccnc(C(C)Nn4c(=O)[nH][nH]c4=O)c3)cc12,PSESTOBYXCYSQK-UHFFFAOYSA-N
rxn:2:125845:76576,Cc1ccc2c(c1)C(C(C)C)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,OPJRGEFEVZMNIV-UHFFFAOYSA-N
rxn:2:125845:146874,O=c1[nH]nc(NC2CCc3c(-c4ccc[nH]4)cccc32)[nH]c1=O,RTWNJCVGNLGBGK-UHFFFAOYSA-N
rxn:2:125845:83911,COc1cc(C)cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,ANNYKDLWKPECRK-UHFFFAOYSA-N
rxn:2:125845:128174,CCc1cccc2c1OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,GXEASBGROOLJKN-UHFFFAOYSA-N
rxn:2:110360:171354,Cc1ccc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)cn1,VMQWPWFQKDHPMZ-UHFFFAOYSA-N
rxn:2:125845:150796,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)ccc1-2,LZVLFSDUNJIUCX-UHFFFAOYSA-N
rxn:2:125845:118981,COc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,ZDOMXYJHVHMPFN-UHFFFAOYSA-N
rxn:2:125845:132079,COc1cc2c(cc1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,ULNNEGKYBBWZRD-UHFFFAOYSA-N
rxn:2:125845:134832,Cc1cnc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,IGNOLESZZKJYRE-UHFFFAOYSA-N
rxn:2:74308:159258,CCc1nn2cc(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)nc2s1,HHPGNBCXPZNJOZ-UHFFFAOYSA-N
rxn:2:82050:92488,CC(NCc1n[nH]c(=O)o1)c1cc(-c2ccsc2)cs1,BGXWHKWMNOWHDL-UHFFFAOYSA-N
rxn:2:87377:159258,Cc1nc(CCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)cs1,WJEYNFTYRBOZAN-UHFFFAOYSA-N
rxn:2:132071:159258,CC(NCCC1CC1c1cscn1)c1ncc(-c2ccc3ncsc3c2)s1,SGSQUPRAEPTTSQ-UHFFFAOYSA-N
rxn:2:78032:115754,CSCC(Nn1cncn1)c1ccc2c(c1)CCCS2,APFRQNWMKFJNFC-UHFFFAOYSA-N
rxn:2:125845:155915,C=C=CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc2ccccc12,RLRCWPQXSRVLOI-UHFFFAOYSA-N
rxn:2:135650:169604,CC(NCc1cc2[nH]ncc2s1)c1ccc(-c2ccc3ncsc3c2)s1,COYRJHUGNATLBR-UHFFFAOYSA-N
rxn:2:115443:159258,Cc1nn2cc(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)nc2s1,QSJZCSDAVHCMGQ-UHFFFAOYSA-N
rxn:2:122468:159258,CC(NCCCCc1cscn1)c1ncc(-c2ccc3ncsc3c2)s1,HEQDKKZYDDQKPI-UHFFFAOYSA-N
rxn:2:157019:146900,Cc1nc2cc3c(=O)[nH]c(NC(C)SCC#Cc4ccc5c(c4)C(=O)CCC5)nc3cc2[nH]1,BGTUTWOBGYIVKM-UHFFFAOYSA-N
rxn:2:157019:160388,CC(=O)c1ccc(C)c(C#CCSC(C)Nc2nc3cc4[nH]c(C)nc4cc3c(=O)[nH]2)c1,VALIADAWXNQOES-UHFFFAOYSA-N
rxn:2:101450:116388,CC(=O)c1cc(C#CCSC(C)Nc2cnsn2)cs1,MDDTUFZGZTXBTE-UHFFFAOYSA-N
rxn:2:84453:156548,Cc1ccc(CCCCNC(C)c2ccc(-c3cccc4nsnc34)s2)nc1,BUOGURPTIJABEL-UHFFFAOYSA-N
rxn:2:77717:159258,CSCCCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,TZDXMUOYWZTAFJ-UHFFFAOYSA-N
rxn:2:100640:159258,CC(NCc1ccc2ncsc2n1)c1ncc(-c2ccc3ncsc3c2)s1,KAUPICRJRFPBOZ-UHFFFAOYSA-N
rxn:2:102393:159258,CC(Nc1cc(-c2ccc[nH]2)n[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,JIXPTIMCTFWEAJ-UHFFFAOYSA-N
rxn:2:135191:159258,Cc1cnc2[nH]c(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)nc2c1C,LQXJMEYBHCFXPA-UHFFFAOYSA-N
rxn:2:88491:159258,CC(Nc1nnc(-c2ccccn2)[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,KKQDVKQVNIEVKY-UHFFFAOYSA-N
rxn:2:116442:159258,CC(Nc1cc(-c2ncccn2)[nH]n1)c1ncc(-c2ccc3ncsc3c2)s1,UYOHWHHWKSSRCX-UHFFFAOYSA-N
rxn:2:129306:169604,CCc1n[nH]c(CCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,YWDMPJAJQXGBCR-UHFFFAOYSA-N
rxn:2:135017:159258,CC(NCc1cnc(-n2cccn2)s1)c1ncc(-c2ccc3ncsc3c2)s1,TWCAKXPUKREIHB-UHFFFAOYSA-N
rxn:2:68496:166234,CC(NCc1cc(-c2ccsc2)n[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,RFJQJONMXBXMPR-UHFFFAOYSA-N
rxn:2:88299:159258,Cc1cnc(C#CCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,UOVKJYQZLXAOGO-UHFFFAOYSA-N
rxn:2:74912:166336,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,BORFZFWHHUARAR-UHFFFAOYSA-N
rxn:2:141756:156548,Cc1cnc(CCCNC(C)c2ccc(-c3cccc4nsnc34)s2)c(C)c1,AKXOGPZAGOLEPY-UHFFFAOYSA-N
rxn:2:86846:159258,Cc1csc(-c2cc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)n[nH]2)n1,VLULFUQTDWUQPR-UHFFFAOYSA-N
rxn:2:130229:169604,Cc1cc(C)nc(CCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c1,CYXDPDFYVUPYST-UHFFFAOYSA-N
rxn:2:95897:156548,Cc1ccc2nc(C(C)CCNC(C)c3ccc(-c4cccc5nsnc45)s3)nn2c1,APWSTWVXWCIGHJ-UHFFFAOYSA-N
rxn:2:125845:118142,Cc1cccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)coc12,IPKRRFSOHHOXPD-UHFFFAOYSA-N
rxn:2:125845:172766,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccc1-c1ccc(-c2cn[nH]c2)cc1,ZJOGIWJPSADXEV-UHFFFAOYSA-N
rxn:2:125845:114605,CCCSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)ccc1C,APLKBGHVHUMZIO-UHFFFAOYSA-N
rxn:2:125845:70237,Cc1ccccc1CCCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,MNOBNJKGNARCKM-UHFFFAOYSA-N
rxn:2:125845:92447,CCc1cccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c[nH]c12,YGTYGMPZANVLTH-UHFFFAOYSA-N
rxn:2:125845:89341,Cc1ccc(OCC(C)C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,JQHHNJWXRNHLDY-UHFFFAOYSA-N
rxn:2:125845:95441,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cnc2ccccc2c1,JEJDMIROAGWWHF-UHFFFAOYSA-N
rxn:2:125845:106097,CSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1C,GNXLUEQXDKNEJH-UHFFFAOYSA-N
rxn:2:125845:72953,COc1cc(C)cc(OC)c1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,OLAHFVGRPHFHJL-UHFFFAOYSA-N
rxn:2:125845:120558,CCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)ccc1OC,DADPJDVBPBIFDU-UHFFFAOYSA-N
rxn:2:131907:71185,Cc1cc2c(cc1C)C(Nc1ncc(=O)[nH]n1)CC2,ZHKLTSBATDDKEP-UHFFFAOYSA-N
rxn:2:125845:147673,Cc1ccc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)oc2c1C,GLKPKHOYGZQXIP-UHFFFAOYSA-N
rxn:2:125845:85034,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C(C)(F)F)cc1,GJTISSWMBNKDHI-UHFFFAOYSA-N
rxn:2:125845:93631,CC(C)Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,KBVSYMHAEFRFMC-UHFFFAOYSA-N
rxn:2:125845:170658,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2ccc(-c3cccs3)s2)n1,IEIRFXTUZUWEGP-UHFFFAOYSA-N
rxn:2:124995:134530,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1cnc(-c2cccs2)s1,YWBQKOUZDKCJGQ-UHFFFAOYSA-N
rxn:2:125845:112880,COc1cccc2c1SCCC2Nc1n[nH]c(=O)c(=O)[nH]1,ASIYVAOGIIHZOC-UHFFFAOYSA-N
rxn:2:79461:141988,Cc1cc(-c2ccc(C(C)NCc3c[nH][nH]c3=O)s2)cs1,AJIOHWZQLGYWQV-UHFFFAOYSA-N
rxn:2:139209:133780,CC(=O)c1ccc(C#CCSC(C)Nc2n[nH]c(=O)[nH]2)s1,JBTRPXJSZOFWRM-UHFFFAOYSA-N
rxn:2:125845:120808,Cc1cc(C2CC2)cnc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,XXJAZVWVCIHYQH-UHFFFAOYSA-N
rxn:2:158417:161296,O=c1[nH]c2cccc(NC3CCCc4c3ccc3[nH]ccc43)c2[nH]c1=O,XDCFXOBBIKWING-UHFFFAOYSA-N
rxn:2:125845:131320,Cc1cc(C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,FSZXUGOUFQZANX-UHFFFAOYSA-N
rxn:2:125845:107200,O=c1[nH]nc(NC2COc3cc4c(cc32)CCC4)[nH]c1=O,YVRYZVWJOZCTKO-UHFFFAOYSA-N
rxn:2:125845:79284,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2(C)C,DGPDRBGOFSZTST-UHFFFAOYSA-N
rxn:2:125845:100381,O=c1[nH]nc(NC2CCCCc3c[nH]cc32)[nH]c1=O,ZUTHINIHVCZTJH-UHFFFAOYSA-N
rxn:2:125845:164535,O=c1[nH]nc(NC2CCCc3ccc4ccccc4c32)[nH]c1=O,PDSPYPQFHYKCJO-UHFFFAOYSA-N
rxn:2:66358:153366,CC(NCCCCc1ccn[nH]1)n1ncc2c(-c3ccc4c(c3)CCC4=O)cccc21,ALCHXENNKZUYNY-UHFFFAOYSA-N
rxn:2:125845:111485,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)OCCO2,WXYLFUBKMJWMIO-UHFFFAOYSA-N
rxn:2:110360:163466,COc1nc2ccccc2cc1-c1ccc(C(C)Nn2c(=O)[nH][nH]c2=O)nc1,DMHPAVJGDZLZBE-UHFFFAOYSA-N
rxn:2:125845:68545,COc1ccc2c(c1)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,UEIAPSSBPZIGFN-UHFFFAOYSA-N
rxn:2:125845:99415,O=c1[nH]nc(NC2COc3cc4c(cc32)OCO4)[nH]c1=O,CWCHUWFGECQYOW-UHFFFAOYSA-N
rxn:2:110360:171602,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2ccc3ncccc3c2)cc1,WZTRTSISVYWSIE-UHFFFAOYSA-N
rxn:2:125845:134551,Cc1cnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1C,LEBQASHHSUELIP-UHFFFAOYSA-N
rxn:2:125845:75108,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cnc1C,PGRRBLGUJDWURL-UHFFFAOYSA-N
rxn:2:125845:154798,COc1ccc2ccnc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2c1,QJIUJVBGPTXPOB-UHFFFAOYSA-N
rxn:2:110360:172450,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2cnc3ccccc3c2)cc1,JEGZZIUGMQHEEM-UHFFFAOYSA-N
rxn:2:125845:101203,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C2COC2)cc1,OTHBOCQOFNIDAR-UHFFFAOYSA-N
rxn:2:125845:154037,O=c1[nH]nc(NC2CCCCc3c2ccc2[nH]ncc32)[nH]c1=O,IOBGVQMEQMESSO-UHFFFAOYSA-N
rxn:2:125845:105037,CCOc1c(C)cc(C)cc1C(CC)Nc1n[nH]c(=O)c(=O)[nH]1,VSINGIDSPQKVSY-UHFFFAOYSA-N
rxn:2:110360:171001,CC(Nn1c(=O)[nH][nH]c1=O)c1cc2cc(-c3ccc4[nH]ccc4c3)ccc2o1,QAZLJHKVZMBZFL-UHFFFAOYSA-N
rxn:2:125845:72591,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cn1,OXUBJNXAMBBIII-UHFFFAOYSA-N
rxn:2:110360:73993,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2ccncc2)o1,MWVRMDQGHKYYFS-UHFFFAOYSA-N
rxn:2:125845:149764,Cc1cccc2c3c([nH]c12)CCCC3Nc1n[nH]c(=O)c(=O)[nH]1,JBRSEXWGDJRLON-UHFFFAOYSA-N
rxn:2:110360:100235,Cc1ccc2oc(C(C)Nn3c(=O)[nH][nH]c3=O)cc2c1,NHVFHVIGSNHJRT-UHFFFAOYSA-N
rxn:2:125845:118171,O=c1[nH]nc(NC2COc3ccc(C4CC4)cc32)[nH]c1=O,QLWDGCQZHDZNIX-UHFFFAOYSA-N
rxn:2:125845:76464,Cc1nccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1C,JKNMINLLTYALAS-UHFFFAOYSA-N
rxn:2:125845:166001,CN(C)c1cccc(-c2ccc3c(c2)OCC3Nc2n[nH]c(=O)c(=O)[nH]2)c1,XNUGNHILUQLSFN-UHFFFAOYSA-N
rxn:2:125845:81541,Cc1cc(C)c2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,RYXJLHQLBJWSLH-UHFFFAOYSA-N
rxn:2:108887:161296,O=c1cn[nH]c(NC2CCCc3c2ccc2[nH]ccc32)n1,BCMNRJGICBSOBG-UHFFFAOYSA-N
rxn:2:125845:116282,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C(C)(C)F)cc1,QCACXNFXZNULRZ-UHFFFAOYSA-N
rxn:2:125845:133379,CCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(C)cc(C)c1OCC,FFWLDRXDJFXQMV-UHFFFAOYSA-N
rxn:2:125845:170475,CC(C)c1ccccc1-c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,SNBVEIOZDHKADE-UHFFFAOYSA-N
rxn:2:127257:161296,Cc1cc2[nH]c(=O)[nH]c2cc1NC1CCCc2c1ccc1[nH]ccc21,YIVXHOBRTYJJNT-UHFFFAOYSA-N
rxn:2:125845:76480,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc(C)n1,ZZZKDCHQRCAWRJ-UHFFFAOYSA-N
rxn:2:125845:118518,COc1ccc2c(c1C)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,QBZDCWXUBPBCRK-UHFFFAOYSA-N
rxn:2:125845:163212,O=c1[nH]nc(NC2COc3c2ccc2ccccc32)[nH]c1=O,MBXXWVHRJMOANH-UHFFFAOYSA-N
rxn:2:125845:161106,O=c1[nH]nc(NC2CCc3cc(-c4ccc5[nH]ccc5c4)ccc32)[nH]c1=O,OLXUSSNKSBUMBS-UHFFFAOYSA-N
rxn:2:125845:155640,Cc1ccc2c(c1)-c1ccccc1C2Nc1n[nH]c(=O)c(=O)[nH]1,MQMBXDZGMRLSLF-UHFFFAOYSA-N
rxn:2:110360:170455,CC(Nn1c(=O)[nH][nH]c1=O)c1cc2cc(-c3ccc4nn(C)cc4c3)ccc2o1,PWIRNTLRAVYWSE-UHFFFAOYSA-N
rxn:2:125845:154207,Cc1ccc2[nH]c3c(c2c1)CCC3Nc1n[nH]c(=O)c(=O)[nH]1,TXAHREZUWOSUJO-UHFFFAOYSA-N
rxn:2:66358:89368,CCC(CCc1ccc2c(c1)CCCC2)NCCCCc1ccn[nH]1,NDXPZIUUNULGKF-UHFFFAOYSA-N
rxn:2:125845:72826,O=c1[nH]nc(NC2CCC3CCCc4cccc2c43)[nH]c1=O,RLWVYFFVUVUCSV-UHFFFAOYSA-N
rxn:2:125845:70732,COc1cc(C)cnc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,AVTAHMIWFGNJKI-UHFFFAOYSA-N
rxn:2:125845:102802,O=c1[nH]nc(NC2COc3ccncc32)[nH]c1=O,GRIBPLYGIQEONM-UHFFFAOYSA-N
rxn:2:125845:149133,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1,FXTBNESTJALIDX-UHFFFAOYSA-N
rxn:2:125845:139335,Cc1ccc(C)c2c1OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,YFICFZAXYXIHGC-UHFFFAOYSA-N
rxn:2:125845:128360,O=c1[nH]nc(NC2CCCCc3ccccc32)[nH]c1=O,FAEKHDIWFZOKKR-UHFFFAOYSA-N
rxn:2:125845:141039,CCc1ccc2c(c1)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,AFFDYUOGDNWYSR-UHFFFAOYSA-N
rxn:2:125845:116518,Cc1ccc(C)c2c1OCC2Nc1n[nH]c(=O)c(=O)[nH]1,NDJHMNUGLBNZOP-UHFFFAOYSA-N
rxn:2:125845:132034,Cc1cc2c(cc1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,GWTZCMYIXRHSNP-UHFFFAOYSA-N
rxn:2:110360:172658,Cc1nc2cc(-c3ccc4oc(C(C)Nn5c(=O)[nH][nH]c5=O)cc4c3)ccc2o1,QUELIZOVHKZGMK-UHFFFAOYSA-N
rxn:2:125845:137108,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2ccccc2)c1,FYUOQUCWJCVFJY-UHFFFAOYSA-N
rxn:2:125845:79518,CCOc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,JRVKJFOAXLXWGP-UHFFFAOYSA-N
rxn:2:125845:125744,Cc1cc2c(cc1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,JTVVNVKCMYVRQZ-UHFFFAOYSA-N
rxn:2:125845:145149,Cc1cnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc12,RKAYHHPSHYLOTF-UHFFFAOYSA-N
rxn:2:151731:161296,O=c1[nH]nc(-c2cccc(NC3CCCc4c3ccc3[nH]ccc43)c2)c2ccccc12,XHTYMZNSTAKMSJ-UHFFFAOYSA-N
rxn:2:114340:161296,O=c1cc2c(NC3CCCc4c3ccc3[nH]ccc43)cccc2n[nH]1,LIYFQQLJBCCQLN-UHFFFAOYSA-N
rxn:2:125845:77101,Cc1ccc2c(c1)C(C)(C)CC2Nc1n[nH]c(=O)c(=O)[nH]1,LBOQJRIJWFIFSY-UHFFFAOYSA-N
rxn:2:110360:147166,Cc1cnc2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)cc2n1,DOBQTJASOQACTR-UHFFFAOYSA-N
rxn:2:103667:169604,CC(Nc1cc2nccc-2c[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,AICYYSPEIDNRKF-UHFFFAOYSA-N
rxn:2:125845:152517,CCCc1cccc2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)nc12,MDCYKELEFYYPFZ-UHFFFAOYSA-N
rxn:2:140681:85686,CCCC1(CNC(C)c2csc(-c3cccs3)c2)N=N1,SETYBVYBRQMZOI-UHFFFAOYSA-N
rxn:2:110360:112725,O=c1[nH][nH]c(=O)n1NC1CCCc2ssc(=S)c21,OHYPMXVZRBJPSC-UHFFFAOYSA-N
rxn:2:125845:75017,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc12,NLRFIZVMJWZOCP-UHFFFAOYSA-N
rxn:2:73201:70252,CSc1cc(NC(C)c2cnc3ncsc3c2)ncn1,PPEXHAQHZOPHQO-UHFFFAOYSA-N
rxn:2:111568:79298,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1ccnc2ccccc12,WZBUREQZWQFQGX-UHFFFAOYSA-N
rxn:2:125845:66936,Cc1ccc2c(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c[nH]c2n1,FYCVODDPGCNALJ-UHFFFAOYSA-N
rxn:2:94893:85686,CC(NCC(F)(F)c1ccc2[nH]ncc2c1)c1csc(-c2cccs2)c1,HEBVARDPFWIBEZ-UHFFFAOYSA-N
rxn:2:110360:66791,Cc1csc(-c2csc(C(C)Nn3c(=O)[nH][nH]c3=O)c2)c1,UQQRIRBUHUZJCH-UHFFFAOYSA-N
rxn:2:88982:159691,CC(Nc1nc(-c2cscn2)n[nH]1)c1cnc(-c2ccc3ncsc3c2)cn1,GGCBAZYPEPDWRH-UHFFFAOYSA-N
rxn:2:66651:96488,CSc1nc(NC2CSCc3occc32)c(N=O)c(=O)[nH]1,OICSMJKGMSEDQH-UHFFFAOYSA-N
rxn:2:101450:76581,CC1(c2ccccc2)CCC(Nc2cnsn2)C1,JKJOVTWOGBNHIM-UHFFFAOYSA-N
rxn:2:110360:120800,Cc1n[nH]cc1-c1ncc(C(C)Nn2c(=O)[nH][nH]c2=O)s1,PPNJXCOPGAWJAY-UHFFFAOYSA-N
rxn:2:121549:166234,CC(Nc1cc2cccnc2s1)c1cnc(-c2ccc3ncsc3c2)s1,ROCCGWGWLOSXSB-UHFFFAOYSA-N
rxn:2:80594:113963,CC(Nc1cc(=O)n2nccc2[nH]1)c1cc(-c2cc[nH]c2)cs1,ODGLMKAVSKDVQV-UHFFFAOYSA-N
rxn:2:166916:121363,Cc1cccc2sc(C(C)Nc3c(N=O)c(=O)[nH]c4ncnn34)nc12,NKJKFARYTZVLHK-UHFFFAOYSA-N
rxn:2:141003:165292,CCc1cc2c(=O)[nH]c(NC(C)CCc3cc(C)c4sccc4n3)nc2s1,WDMZIXXCUBXBHF-UHFFFAOYSA-N
rxn:2:82936:159258,CC(Nc1cc(-c2cc[nH]n2)ccn1)c1ncc(-c2ccc3ncsc3c2)s1,HSVRLDHIBVAFNF-UHFFFAOYSA-N
rxn:2:110360:94157,CC(CC(C)SCc1ccco1)Nn1c(=O)[nH][nH]c1=O,NOPXYWCFTDVKOG-UHFFFAOYSA-N
rxn:2:80944:166234,CC(Nc1nccn1Cc1cncs1)c1cnc(-c2ccc3ncsc3c2)s1,GWPJSSMRJIIFEX-UHFFFAOYSA-N
rxn:2:82316:159258,Cc1ccnn1CCCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,WEMAAOIWSFAEBJ-UHFFFAOYSA-N
rxn:2:72387:159258,CC(NCCCc1cc2cnccc2n1C)c1ncc(-c2ccc3ncsc3c2)s1,GJVUIOBOALSNFN-UHFFFAOYSA-N
rxn:2:84702:156548,Cc1csc(CCCCNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,CVWHAEARTUDQGZ-UHFFFAOYSA-N
rxn:2:125845:139177,COc1cc(C(C)C)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,LEAWSXDHHRCFOC-UHFFFAOYSA-N
rxn:2:133392:156548,CC(NCCCSc1nccs1)c1ccc(-c2cccc3nsnc23)s1,VMVZEQHGURBRPJ-UHFFFAOYSA-N
rxn:2:130120:159258,Cc1sccc1CCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,LKVBCSCWSHPXEL-UHFFFAOYSA-N
rxn:2:87220:159258,CC(Nc1nc(-c2ccco2)n[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,VZDCKRGHYFZPBL-UHFFFAOYSA-N
rxn:2:66299:156548,CCn1cccc1-c1noc(CCNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,OFWYWUODIBBRCJ-UHFFFAOYSA-N
rxn:2:138509:159258,Cc1cncn1CCCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,SZMVXTOFTRKCJN-UHFFFAOYSA-N
rxn:2:79964:159258,CC(NCc1cc2ncccc2s1)c1ncc(-c2ccc3ncsc3c2)s1,XOTBZXXWNUGLTN-UHFFFAOYSA-N
rxn:2:114358:166234,CC(Nc1ccn(-c2nccs2)n1)c1cnc(-c2ccc3ncsc3c2)s1,ZDNJKHOISDMAIC-UHFFFAOYSA-N
rxn:2:134557:159258,Cc1ccnc2[nH]c(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)cc12,KSVXHXKZXDJFDR-UHFFFAOYSA-N
rxn:2:97900:160855,CC(Nc1n[nH]c2[nH]ncc12)SCC#Cc1ccc2[nH]c3c(c2c1)CCCC3=O,HTXVPHOJGZJOII-UHFFFAOYSA-N
rxn:2:102971:159258,CC(Nc1cc(-c2ccco2)[nH]n1)c1ncc(-c2ccc3ncsc3c2)s1,QLOPTZKHKRURFE-UHFFFAOYSA-N
rxn:2:131700:116388,CC(=O)c1cc(C#CCSC(C)NCCCCc2scnc2C)cs1,XMIKWTMAUMQXAQ-UHFFFAOYSA-N
rxn:2:168426:166336,CCc1nn(-c2ncc(C)c(C)c2C)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,KBFFAVVUTJBUSJ-UHFFFAOYSA-N
rxn:2:84783:159258,CC(NCCc1nc(-c2ccsc2)no1)c1ncc(-c2ccc3ncsc3c2)s1,OOTBRLDNFHRFSF-UHFFFAOYSA-N
rxn:2:71394:156548,CC(NCC(F)(F)c1cnc(N2CCCC2)nc1)c1ccc(-c2cccc3nsnc23)s1,PKWDCULHTNJERU-UHFFFAOYSA-N
rxn:2:117348:169604,Cc1nc(CCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n[nH]1,NHVYYIIIGJUNFZ-UHFFFAOYSA-N
rxn:2:134717:166234,CC(NCc1cc2cccnc2s1)c1cnc(-c2ccc3ncsc3c2)s1,DDXPCRGFLBDAJI-UHFFFAOYSA-N
rxn:2:96059:169604,Cc1cc(C)nc(CCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,LVHFVZPZRFCIBG-UHFFFAOYSA-N
rxn:2:136508:159258,CC(NCCCCc1nc[nH]n1)c1ncc(-c2ccc3ncsc3c2)s1,OYRCSWCOAJVZLC-UHFFFAOYSA-N
rxn:2:135650:159258,CC(NCc1cc2[nH]ncc2s1)c1ncc(-c2ccc3ncsc3c2)s1,QJKWOCJRDDWYEL-UHFFFAOYSA-N
rxn:2:97639:159258,CC(NCCCCc1cnoc1)c1ncc(-c2ccc3ncsc3c2)s1,CTOQMQFKTSZKJD-UHFFFAOYSA-N
rxn:2:114591:159258,CC(NCCCCc1cncn1C)c1ncc(-c2ccc3ncsc3c2)s1,YSVIHELDZNSJRB-UHFFFAOYSA-N
rxn:2:123016:159258,CC(C)c1n[nH]cc1CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,UFZUKOCTSBMZHH-UHFFFAOYSA-N
rxn:2:70967:159258,Cc1cnc2[nH]cc(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)c2n1,WFHKHZJTWGHIKX-UHFFFAOYSA-N
rxn:2:159507:160388,CC(=O)c1ccc(C)c(C#CCSC(C)Nc2nc3[nH]c(-c4ccccc4)cc3c(=O)[nH]2)c1,LSFAYJPQCLMNCG-UHFFFAOYSA-N
rxn:2:103632:159258,Cc1cnc2[nH]c(CCCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)nc2c1,MJVMXYRCDPZUSC-UHFFFAOYSA-N
rxn:2:123442:169604,Cc1cncc(CCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c1C,BFCWQUMZRMFQOI-UHFFFAOYSA-N
rxn:2:110360:68328,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc2ccccc2n1,BKGBGEFBPGNRER-UHFFFAOYSA-N
rxn:2:125845:106423,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1OC,FMXQIQYLXZCRAG-UHFFFAOYSA-N
rxn:2:125845:115294,COc1c(C)ccc2c1CCC2Nc1n[nH]c(=O)c(=O)[nH]1,BXWNJFALCPUAND-UHFFFAOYSA-N
rxn:2:125845:138244,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(OC(C)C)c1,GIRPZJKEVJPDSJ-UHFFFAOYSA-N
rxn:2:110360:169305,Cc1cc(-c2cc3ccccc3o2)ccc1C(C)Nn1c(=O)[nH][nH]c1=O,UUUIMOHGULQZRZ-UHFFFAOYSA-N
rxn:2:125845:122857,COc1cc(C)cc2c1OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,FEFYWOYKHSHGIY-UHFFFAOYSA-N
rxn:2:125845:161614,Cc1cc(-c2cc[nH]c2)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,RGSPBUFIBGZNAH-UHFFFAOYSA-N
rxn:2:125845:75791,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2nccnc2c1,SUZRDVYXNJHBEF-UHFFFAOYSA-N
rxn:2:123398:161296,O=c1[nH]nc(-c2ccc(NC3CCCc4c3ccc3[nH]ccc43)cc2)[nH]1,MBCXVEQAZFSSMK-UHFFFAOYSA-N
rxn:2:125845:158436,Cc1cccc(-c2ccc3c(c2)CCC3Nc2n[nH]c(=O)c(=O)[nH]2)c1,SPALYPQUGUDUQQ-UHFFFAOYSA-N
rxn:2:125845:96420,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)nc1C,FZHUPRBNTLUHSI-UHFFFAOYSA-N
rxn:2:66358:93744,CC(CCCc1ccc2c(c1)CCO2)NCCCCc1ccn[nH]1,AWBNNJMNSMUSJE-UHFFFAOYSA-N
rxn:2:125845:105376,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c(C)c1C,FKVOLSHFQCAJRQ-UHFFFAOYSA-N
rxn:2:125845:163720,COc1c(C)cc(-c2ccc3c(c2)OCC3Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,JIJBFZUWMQOVOM-UHFFFAOYSA-N
rxn:2:80424:161296,O=c1[nH]cccc1NC1CCCc2c1ccc1[nH]ccc21,DHQBOHXQIHYRBK-UHFFFAOYSA-N
rxn:2:125845:102278,Cc1ccc(OCC2CCCC2)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,PIIQZARSTWZRDJ-UHFFFAOYSA-N
rxn:2:125845:114558,CCCOc1cc(C)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,WFSITYXZNBNYEL-UHFFFAOYSA-N
rxn:2:125845:100324,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C(C)(F)F)nc1,CZDRKPXXRVKTTA-UHFFFAOYSA-N
rxn:2:110360:155797,Cc1nc2ccccc2nc1C(C)Nn1c(=O)[nH][nH]c1=O,CNDFMNUYSVNSHL-UHFFFAOYSA-N
rxn:2:125845:123008,Cc1cc(C)nc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,ZCKCBXCOPASVGU-UHFFFAOYSA-N
rxn:2:76452:159258,CC(NCc1cnc2ncsc2c1)c1ncc(-c2ccc3ncsc3c2)s1,CUCQTQRKCOKTJE-UHFFFAOYSA-N
rxn:2:112446:169604,Cc1ccn2nc(NC(C)c3ccc(-c4ccc5ncsc5c4)s3)nc2c1,QGIFVFBGVCNEBN-UHFFFAOYSA-N
rxn:2:97024:159258,CC(NCCC#Cc1cscn1)c1ncc(-c2ccc3ncsc3c2)s1,FGKLRKBKJCGIOP-UHFFFAOYSA-N
rxn:2:75719:159258,CC(Nc1cnn(-c2cccs2)c1)c1ncc(-c2ccc3ncsc3c2)s1,UUHAKCGVMZDMLX-UHFFFAOYSA-N
rxn:2:83604:115754,CSCC(NCC1N=N1)c1ccc2c(c1)CCCS2,MBWQPSRVDQCQSC-UHFFFAOYSA-N
rxn:2:110360:84587,Cc1n[nH]cc1-c1csc(C(C)Nn2c(=O)[nH][nH]c2=O)c1,RZQRBLBIJNQOJP-UHFFFAOYSA-N
rxn:2:160110:166336,CCc1nn(-c2cc(C(C)C)ccn2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,CMWFLQMFGGCWGY-UHFFFAOYSA-N
rxn:2:119796:124690,CC(=O)c1sccc1C#CCSC(C)NCc1cnc(-c2scnc2C)s1,FKGBSECPAODJPE-UHFFFAOYSA-N
rxn:2:128849:159258,CC(NCCc1nc2cccnc2[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,VZMRJBRWGLGFHI-UHFFFAOYSA-N
rxn:2:86459:159258,CC(NCCc1nnc(-c2cccs2)[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,FIPKYKNYJYBWDP-UHFFFAOYSA-N
rxn:2:91747:169604,CSc1ncc(CCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cn1,NYRSHNFMCYZJOC-UHFFFAOYSA-N
rxn:2:141242:159258,Cc1cnc(-c2cc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)on2)s1,MDPPYXVWONZPLV-UHFFFAOYSA-N
rxn:2:84783:156548,CC(NCCc1nc(-c2ccsc2)no1)c1ccc(-c2cccc3nsnc23)s1,HIQDKRWLMLUSRP-UHFFFAOYSA-N
rxn:2:132451:159258,CC(NCc1cn(-c2cccs2)nn1)c1ncc(-c2ccc3ncsc3c2)s1,HCEFCLWOGMPGGK-UHFFFAOYSA-N
rxn:2:114027:159258,CC(NCc1cc2[nH]ccc2s1)c1ncc(-c2ccc3ncsc3c2)s1,VFOZXCPPXMOGDN-UHFFFAOYSA-N
rxn:2:139058:159258,CC(NCCc1nc2ccccn2n1)c1ncc(-c2ccc3ncsc3c2)s1,MZWYLLSPTQJMEC-UHFFFAOYSA-N
rxn:2:134356:159258,CC(Nc1cc(-c2ccc[nH]2)no1)c1ncc(-c2ccc3ncsc3c2)s1,SUMMQUQFTOHYND-UHFFFAOYSA-N
rxn:2:161621:166336,CCc1nn(-c2ccc(C3CC3)nc2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,NWEKHJYFPHJBMZ-UHFFFAOYSA-N
rxn:2:153702:166336,CCc1nn(-c2cnc(OC)c(C)c2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,NSKDDLUQUOWUPV-UHFFFAOYSA-N
rxn:2:114358:159258,CC(Nc1ccn(-c2nccs2)n1)c1ncc(-c2ccc3ncsc3c2)s1,ACPDIBVLDGAFHB-UHFFFAOYSA-N
rxn:2:104820:156548,CC(NCCOc1nccs1)c1ccc(-c2cccc3nsnc23)s1,FQBDHRFHQAHMJU-UHFFFAOYSA-N
rxn:2:101213:159258,CC(NCCc1ncc2cccn2n1)c1ncc(-c2ccc3ncsc3c2)s1,VYDFOYXQKAWQLV-UHFFFAOYSA-N
rxn:2:76701:159258,Cc1cc(SCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)ccn1,WDGZUBMUSQMYLN-UHFFFAOYSA-N
rxn:2:123585:166336,CCc1nn(-c2ccc(SC)nc2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,HDQSXJJHEGUYAP-UHFFFAOYSA-N
rxn:2:102503:156548,Cc1nc(CCCNC(C)c2ccc(-c3cccc4nsnc34)s2)[nH]c1-c1cccs1,FJEBEBQQBXPUHZ-UHFFFAOYSA-N
rxn:2:123543:169604,CC(NCc1cn2ncsc2n1)c1ccc(-c2ccc3ncsc3c2)s1,IRYYEROCOZAJJU-UHFFFAOYSA-N
rxn:2:130503:159258,CC(NCCCCC1CCC1)c1ncc(-c2ccc3ncsc3c2)s1,IHDHWKZFUIUMLI-UHFFFAOYSA-N
rxn:2:128153:85686,CC(NCc1onc2ncoc12)c1csc(-c2cccs2)c1,MEADCSDXXBZUIM-UHFFFAOYSA-N
rxn:2:117485:111069,CC(=O)c1cc(C#CCCSC(C)NC2(c3nn[nH]n3)CCCC2)cs1,YQQQBUMVNYSKMO-UHFFFAOYSA-N
rxn:2:86846:151849,Cc1csc(-c2cc(NC(C)c3cc(-c4ccc5scnc5c4)ccn3)n[nH]2)n1,VWPWJEJZMDAVHK-UHFFFAOYSA-N
rxn:2:125845:122143,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccnc2occc12,XPIPBHONAKFUHA-UHFFFAOYSA-N
rxn:2:128153:91511,Cc1ccc(-c2cc(C(C)NCc3onc4ncoc34)cs2)o1,XSPORADZLQZLOM-UHFFFAOYSA-N
rxn:2:125845:101091,CCSCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C)c(C)c1,VITDGZRPPXXUNF-UHFFFAOYSA-N
rxn:2:83428:133432,COc1csc(-c2csc(C(C)Nc3n[nH]c(=O)[nH]c3=O)c2)c1,HFOKMUYSKGPIHW-UHFFFAOYSA-N
rxn:2:125845:113165,CCCc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)nc1,AFROTAXPXKXOQR-UHFFFAOYSA-N
rxn:2:131907:128008,CCc1cc2c(cc1CC)C(Nc1ncc(=O)[nH]n1)CC2,RFVFHHKOQKYMAY-UHFFFAOYSA-N
rxn:2:125845:171336,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccc(-c3ccccc3)s2)cs1,NGDVBVZALQWZQR-UHFFFAOYSA-N
rxn:2:125845:71726,CC(=O)c1ccc(C#CCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,KTRRGCJFIJYPLB-UHFFFAOYSA-N
rxn:2:83428:137331,CC(Nc1n[nH]c(=O)[nH]c1=O)c1ccc(-c2ccon2)s1,KMUJCBFETVIGON-UHFFFAOYSA-N
rxn:2:131907:169691,Cc1ccc(C)c(-c2ccc3c(c2)CCC3Nc2ncc(=O)[nH]n2)c1,XNQLXBALLXDHNG-UHFFFAOYSA-N
rxn:2:125845:71198,Cc1c[nH]c2cccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c12,AKVFUYNNPSRRSO-UHFFFAOYSA-N
rxn:2:83428:138214,CC(C)c1cccc2c1CCC2Nc1n[nH]c(=O)[nH]c1=O,IFQTTWWSCQVTIQ-UHFFFAOYSA-N
rxn:2:125845:139483,CC(C)(C)c1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,ARKCTPICYUMUIX-UHFFFAOYSA-N
rxn:2:125845:77199,COc1ccc2c(c1)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,YVCILEPEIDZELG-UHFFFAOYSA-N
rxn:2:125845:86388,CC(C)(C)Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC2,BQPYSUVSRXAMCB-UHFFFAOYSA-N
rxn:2:128153:96514,Cc1nc(-c2cc(C(C)NCc3onc4ncoc34)cs2)cs1,JCPANDDVRRQWRC-UHFFFAOYSA-N
rxn:2:96205:110041,CC(C)CS(=O)(=O)c1nnc(NC(C)c2csc(-c3ccsc3)c2)[nH]1,RGBJYJDDXFYKAA-UHFFFAOYSA-N
rxn:2:100640:169604,CC(NCc1ccc2ncsc2n1)c1ccc(-c2ccc3ncsc3c2)s1,ITDSCQDUZVFPBQ-UHFFFAOYSA-N
rxn:2:90514:169604,CC(NCCc1nc2ncccc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,UXYJVHAIMNGHEI-UHFFFAOYSA-N
rxn:2:86568:159258,Cc1cnc(SCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)nc1,SACWTSSMPIQLIW-UHFFFAOYSA-N
rxn:2:97686:159258,CC(Nc1cc(-c2ccccn2)no1)c1ncc(-c2ccc3ncsc3c2)s1,RCFRARBVAYCHMX-UHFFFAOYSA-N
rxn:2:85733:159258,CC(Nc1cc(-c2cn(C)cn2)[nH]n1)c1ncc(-c2ccc3ncsc3c2)s1,RWAQEYBIKDCLPR-UHFFFAOYSA-N
rxn:2:101551:124690,CCCc1cc(N2CCC(NC(C)SCC#Cc3ccsc3C(C)=O)C2)ncn1,WYQXODTWFZAEFY-UHFFFAOYSA-N
rxn:2:125845:155977,Cc1ccc(-c2ccc3c(c2)C(Nc2n[nH]c(=O)c(=O)[nH]2)CO3)o1,ZUDICHQJYNAYLQ-UHFFFAOYSA-N
rxn:2:110360:111441,Cc1cc2cc(C(C)Nn3c(=O)[nH][nH]c3=O)oc2cc1C,NHQDSOHYECZFRM-UHFFFAOYSA-N
rxn:2:125845:77978,CN1CC(Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc21,BBPQEMRVHDRUQN-UHFFFAOYSA-N
rxn:2:110360:166778,Cc1nc2ccccc2cc1C(C)Nn1c(=O)[nH][nH]c1=O,FCRKWVRBDALEKW-UHFFFAOYSA-N
rxn:2:125845:156388,COc1ccc2[nH]c3c(c2c1)CCCC3Nc1n[nH]c(=O)c(=O)[nH]1,GIDMYXPAEBVOFA-UHFFFAOYSA-N
rxn:2:125845:84942,Cc1cccc2c1OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,BHBKMMLECZLLSY-UHFFFAOYSA-N
rxn:2:110360:171676,Cc1cc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)cc(C)n1,QFYZQTZDTDFJGB-UHFFFAOYSA-N
rxn:2:125845:71408,O=c1[nH]nc(NC2CCCc3c(OCC4CCCC4)cccc32)[nH]c1=O,SFYBEGPXASSNBM-UHFFFAOYSA-N
rxn:2:125845:101467,Cc1cc(C)c2c(c1)OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,LQVLMJJEKAQQHE-UHFFFAOYSA-N
rxn:2:110360:95623,Cc1ccc2cc(C(C)Nn3c(=O)[nH][nH]c3=O)oc2c1,OYRXHFJXMQNMJA-UHFFFAOYSA-N
rxn:2:125845:161317,Cc1cc(-c2cn(C)nc2C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,LGPQBDMMAHRIED-UHFFFAOYSA-N
rxn:2:110360:147290,Cc1oncc1-c1ccc2oc(C(C)Nn3c(=O)[nH][nH]c3=O)cc2c1,CKFYMCFCCXFORM-UHFFFAOYSA-N
rxn:2:125845:163245,O=c1[nH]nc(NC2CCCc3c2ccc2ccccc32)[nH]c1=O,AJFRFUDCYKORPX-UHFFFAOYSA-N
rxn:2:125845:140941,CC(C)COc1cccc2c1CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,JJNQCWIQZCMLGA-UHFFFAOYSA-N
rxn:2:125845:107956,Cc1ccc(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2)cc1,CZXULPMZOMOCEF-UHFFFAOYSA-N
rxn:2:125845:116664,CCc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC(=O)O2,CGYOHEZVNONXIC-UHFFFAOYSA-N
rxn:2:125845:93695,Cc1cc(C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,JCZBZTUFHDLIRK-UHFFFAOYSA-N
rxn:2:110360:168085,CC(Nn1c(=O)[nH][nH]c1=O)c1cccc(-c2ccc3nonc3c2)n1,PWQNROGSAXVEOM-UHFFFAOYSA-N
rxn:2:125845:111492,CC(C)(C)c1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,QKVXCQHWCNBEBL-UHFFFAOYSA-N
rxn:2:125845:75801,O=c1ccc2c([nH]1)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,CLDSSNWHIQUGDU-UHFFFAOYSA-N
rxn:2:88491:166234,CC(Nc1nnc(-c2ccccn2)[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,ZPIRDPZOYKVJAJ-UHFFFAOYSA-N
rxn:2:125845:161570,O=c1[nH]nc(NC2COc3cc(OCc4ccccc4)ccc32)[nH]c1=O,XALNTGUOJFQMKF-UHFFFAOYSA-N
rxn:2:101100:161296,Cc1c(NC2CCCc3c2ccc2[nH]ccc32)cn[nH]c1=O,HNRBPRXWCTVOLR-UHFFFAOYSA-N
rxn:2:125845:137537,COc1ccc2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,ZCMHGBFKORWIGL-UHFFFAOYSA-N
rxn:2:125845:135636,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2cc[nH]c2c1,WLRRIACACZVBPA-UHFFFAOYSA-N
rxn:2:125845:102961,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,UKDCCGPQFOYDFL-UHFFFAOYSA-N
rxn:2:125845:94458,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2c(cn1)OCC2,RPCFGDPEYRQJLF-UHFFFAOYSA-N
rxn:2:86741:153366,Cc1ccc2[nH]c(NC(C)n3ncc4c(-c5ccc6c(c5)CCC6=O)cccc43)nc2c1,IMJPDGIRPQGYGH-UHFFFAOYSA-N
rxn:2:125845:133044,COc1cnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(OC)c1,HYXHGCSWVUMDLK-UHFFFAOYSA-N
rxn:2:125845:163541,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1CO2,OVMGLYVOIVRYSU-UHFFFAOYSA-N
rxn:2:125845:145862,COc1cc(-c2ccc(C)cc2C)cnc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,JPAJPFAVCDVAMC-UHFFFAOYSA-N
rxn:2:125845:76659,Cc1ccc(OC(C)C)c(C(Nc2n[nH]c(=O)c(=O)[nH]2)C2CC2)c1,XHHQKQIMJOEEOI-UHFFFAOYSA-N
rxn:2:125845:132435,Cc1ccc2c(c1)OC(Nc1n[nH]c(=O)c(=O)[nH]1)C2=O,PTOLBSKOBOSFSV-UHFFFAOYSA-N
rxn:2:66358:170521,CC(NCCCCc1ccn[nH]1)c1ccc(-c2ccc3c(c2)CCC3)cc1,IFGSWAQEMFMRBK-UHFFFAOYSA-N
rxn:2:66358:100343,CCc1ccc(C(CC)NCCCCc2ccn[nH]2)cc1CC,UNYYRAPHLFOTCP-UHFFFAOYSA-N
rxn:2:103187:161296,Cc1n[nH]c(=O)nc1NC1CCCc2c1ccc1[nH]ccc21,UMTUSNUGXRUEMJ-UHFFFAOYSA-N
rxn:2:125845:166692,COc1cc(OC)c2ccnc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2c1,VFJOVKGQKVNGLJ-UHFFFAOYSA-N
rxn:2:125845:81672,Cc1cnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)nc1C,GXZJSSAYWTUJQX-UHFFFAOYSA-N
rxn:2:125845:72000,COc1cc2c(cc1C)CCCCC2Nc1n[nH]c(=O)c(=O)[nH]1,OEZMRMOTJRVIOC-UHFFFAOYSA-N
rxn:2:125845:161145,Cc1cc(-c2cnn(C(C)C)c2)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,QXANCWAQXIKXOR-UHFFFAOYSA-N
rxn:2:125845:115631,Cc1ccc2c(c1)OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,PLBXDMAPMPZFKT-UHFFFAOYSA-N
rxn:2:136044:81705,Cc1cc(NC(C)c2ccc(C3(F)CC3)cc2)c(=O)[nH]n1,CWJXDJOEJDJQMS-UHFFFAOYSA-N
rxn:2:125845:71171,COc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)C2,YIGILTWQTOMFRV-UHFFFAOYSA-N
rxn:2:125845:116856,COC(C)c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,IKSLNZBIIOMZSX-UHFFFAOYSA-N
rxn:2:125845:78681,Cc1ccc2c(c1)C(C)(C)CCC2Nc1n[nH]c(=O)c(=O)[nH]1,JKIJWJDPHWHDSG-UHFFFAOYSA-N
rxn:2:125845:90955,COc1cc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,RYYQIGLBCXGKRV-UHFFFAOYSA-N
rxn:2:125845:119174,Cc1ccc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,SWXRTXIFSNHSEK-UHFFFAOYSA-N
rxn:2:125845:113162,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(OCC2CC2(F)F)cc1,XSVPSMHYGHGSHY-UHFFFAOYSA-N
rxn:2:110360:169125,Cc1nc2ccc(-c3ccc4oc(C(C)Nn5c(=O)[nH][nH]c5=O)cc4c3)cc2o1,RXKDHEVFDXGMAF-UHFFFAOYSA-N
rxn:2:110360:156178,CC(Nn1c(=O)[nH][nH]c1=O)c1cccc(-c2ccc3c(cnn3C)c2)n1,DZQIQAZCDCRFJC-UHFFFAOYSA-N
rxn:2:125845:118998,Cc1cc(C)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,CQLCWEXSBJRTQF-UHFFFAOYSA-N
rxn:2:125845:103699,O=c1[nH]nc(NC2CCc3c(OC4CCCCC4)cccc32)[nH]c1=O,YRSRRFUTVGZZBW-UHFFFAOYSA-N
rxn:2:125845:165540,CN(c1ccccc1)c1ccc2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,RMLBELNDAYTWDF-UHFFFAOYSA-N
rxn:2:125845:104921,O=c1[nH]nc(NC2CCOc3cc4c(cc32)CCCC4)[nH]c1=O,ASKGQFUZUKOTDS-UHFFFAOYSA-N
rxn:2:125845:167069,Cc1cc(C)c(-c2ccc3c(c2)OCC3Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,UBAQUKFUAPAVKS-UHFFFAOYSA-N
rxn:2:110360:169143,CC(Nn1c(=O)[nH][nH]c1=O)c1cc2cc(-c3ccc4cn(C)nc4c3)ccc2o1,JSYSOSWEULVISE-UHFFFAOYSA-N
rxn:2:125845:110364,Cc1ccc(C(C)C)c2c1C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,IDBOKBIKGVGBMK-UHFFFAOYSA-N
rxn:2:125845:156330,Cc1cncc(-c2cc(C)cc3c2OCCC3Nc2n[nH]c(=O)c(=O)[nH]2)c1,CSFROQVQRIILJG-UHFFFAOYSA-N
rxn:2:125845:160885,CCOc1ccc(-c2ccc3c(c2)OCC3Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,SZENAWGXBKXSKH-UHFFFAOYSA-N
rxn:2:125845:107137,COc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,UZYCCRYSOKJMFD-UHFFFAOYSA-N
rxn:2:110360:169633,CC(Nn1c(=O)[nH][nH]c1=O)c1cc2cc(-c3ccc4[nH]ncc4c3)ccc2o1,TVZTVTSNTXHWIG-UHFFFAOYSA-N
rxn:2:101450:71623,FC1C2CCCC1CC(Nc1cnsn1)C2,NXORONGBYGHDRT-UHFFFAOYSA-N
rxn:2:98729:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCCc1nccs1,SMXLDPAWLFEDFI-UHFFFAOYSA-N
rxn:2:101450:67083,c1ccc(CC2CC(Nc3cnsn3)C2)cc1,OSLBKRYXOHKQQD-UHFFFAOYSA-N
rxn:2:114428:166234,Cc1ccnc(CCCCNC(C)c2cnc(-c3ccc4ncsc4c3)s2)c1,HITBILFNTBQSBB-UHFFFAOYSA-N
rxn:2:124693:85686,CC(CNC(C)c1csc(-c2cccs2)c1)c1nnn[nH]1,ODAZXRXGUYRFRN-UHFFFAOYSA-N
rxn:2:101450:160081,CC(Nc1cnsn1)c1cn(C)c2nccc(C3CC3)c12,VCEISCXICOAJGC-UHFFFAOYSA-N
rxn:2:70786:169604,CC(Nc1ccnc(-c2ccsc2)n1)c1ccc(-c2ccc3ncsc3c2)s1,HGJRXAIZCVAXCE-UHFFFAOYSA-N
rxn:2:159695:156679,CCc1nn(-c2ccnc(C(C)C)c2)cc1CNC(C)c1ccc(-c2cccc3[nH]ncc23)s1,YASUQBFKAAXZSF-UHFFFAOYSA-N
rxn:2:125845:95801,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccc1-c1cc[nH]c1,OCPHDIYLNZBWAH-UHFFFAOYSA-N
rxn:2:101450:120964,CCC1(CC)CC(Nc2cnsn2)C1,OZKODKFDLVVKNE-UHFFFAOYSA-N
rxn:2:101450:161836,Cc1c(-c2ccc(C(C)Nc3cnsn3)nc2)ccc2cc[nH]c12,IUJLHUJTXIYURT-UHFFFAOYSA-N
rxn:2:80594:90126,CC(Nc1cc(=O)n2nccc2[nH]1)c1ccc(-c2ccsc2)cn1,GVGIAPVFHJBYTD-UHFFFAOYSA-N
rxn:2:80594:113626,CC(Nc1cc(=O)n2nccc2[nH]1)c1ccc(-c2cc[nH]c2)s1,OJTZRNNTWNPHCX-UHFFFAOYSA-N
rxn:2:110360:108287,COc1ccsc1-c1ccc(C(C)Nn2c(=O)[nH][nH]c2=O)s1,CDSYGYISKIQONJ-UHFFFAOYSA-N
rxn:2:101450:71289,c1nsnc1NC1CCCSC1,ZDXQXIGVIVTVEY-UHFFFAOYSA-N
rxn:2:87369:159691,CCSCc1nnc(NC(C)c2cnc(-c3ccc4ncsc4c3)cn2)s1,IXKXFXWUPMRFRQ-UHFFFAOYSA-N
rxn:2:110360:118643,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc2c(c1)C(F)(F)CCO2,VWAGGQITPZTLSI-UHFFFAOYSA-N
rxn:2:125845:170223,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2cc3sccc3s2)ccn1,AXEAKZSZQBSZDQ-UHFFFAOYSA-N
rxn:2:125845:70209,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cnsc2)cn1,CYAGHEKRWZHEPL-UHFFFAOYSA-N
rxn:2:140459:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3c2CCC3)CC1,XBBDPAOQFMLGSR-UHFFFAOYSA-N
rxn:2:131133:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CCN(c2ncnc3ccsc23)C1,VKGAYICXRWMMLT-UHFFFAOYSA-N
rxn:2:161053:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CCN(c2ncnc3ccsc23)CC1,JPPFQGPDXRCTGN-UHFFFAOYSA-N
rxn:2:84850:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3ccsc23)CC1,FLGGSXYDRSJJFD-UHFFFAOYSA-N
rxn:2:72207:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3ccsc23)C1,ZDTNNZYYXWPWKO-UHFFFAOYSA-N
rxn:2:125845:104878,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,ALGUVPJKOFUNKE-UHFFFAOYSA-N
rxn:2:125845:78952,CCN(CC)c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,CFOOWNNTGXLSKG-UHFFFAOYSA-N
rxn:2:125845:164135,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1-2,LIJAVLXPKKLIAP-UHFFFAOYSA-N
rxn:2:110360:153150,CC(Nn1c(=O)[nH][nH]c1=O)c1cccc(-c2ccc3ncccc3c2)n1,RAYMXZYCXJBVDA-UHFFFAOYSA-N
rxn:2:125845:100712,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc(C)c1C,LFJDCSZDZOONIG-UHFFFAOYSA-N
rxn:2:110360:146526,COc1cccc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)n1,FMXHPVXBEUZXJG-UHFFFAOYSA-N
rxn:2:125845:67483,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(OCC2CC2)c1,HMAWFMLWFKFAGU-UHFFFAOYSA-N
rxn:2:125845:112262,COc1cc(C)cc2c1OCC2Nc1n[nH]c(=O)c(=O)[nH]1,HPUMERCYEGNQTR-UHFFFAOYSA-N
rxn:2:125845:171697,Cc1ccc(-c2cccc3c2CCCC3Nc2n[nH]c(=O)c(=O)[nH]2)cc1,RZEMATZVAQMEHV-UHFFFAOYSA-N
rxn:2:125845:92731,COCCc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,KYROMNKJKKRFDB-UHFFFAOYSA-N
rxn:2:110360:171928,Cc1ccc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)nc1,DYTLFQPYFKZHFG-UHFFFAOYSA-N
rxn:2:125845:108484,Cc1cncc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1C,FVIHRSKRYUWCTP-UHFFFAOYSA-N
rxn:2:110360:144172,Cc1ccc2cc(C(C)Nn3c(=O)[nH][nH]c3=O)ccc2n1,CCRSZKXSPKGMNB-UHFFFAOYSA-N
rxn:2:125845:126500,Cc1cc(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)n1,COANCEJRKACVAX-UHFFFAOYSA-N
rxn:2:125845:96554,O=c1[nH]nc(NC2COc3c2ccc2c3OCCO2)[nH]c1=O,COLDFVWMUPRCQO-UHFFFAOYSA-N
rxn:2:66358:168058,COc1ccc2c(c1)CCc1cc(C(C)NCCCCc3ccn[nH]3)ccc1-2,DOWNAHJXKCEYHG-UHFFFAOYSA-N
rxn:2:125845:170040,Cc1cccc(-c2ccc3c(c2)CCCC3Nc2n[nH]c(=O)c(=O)[nH]2)c1,DATSDCSAGCFMDL-UHFFFAOYSA-N
rxn:2:125845:160658,CCc1ccc2[nH]c3c(c2c1)CCCC3Nc1n[nH]c(=O)c(=O)[nH]1,STNYRTALHKDIFR-UHFFFAOYSA-N
rxn:2:110360:143417,Cc1cnn(C)c1-c1ccc2oc(C(C)Nn3c(=O)[nH][nH]c3=O)cc2c1,FTTPJQOZLDKDDL-UHFFFAOYSA-N
rxn:2:125845:143059,Cc1ccccc1-c1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,JCKLGQYDFYTCSK-UHFFFAOYSA-N
rxn:2:81996:159258,CC(NCCC1c2c[nH]cc2CC1C)c1ncc(-c2ccc3ncsc3c2)s1,SZFZMDXDGGLBFS-UHFFFAOYSA-N
rxn:2:83985:159258,CC(Nc1cnc2c(C3CC3)cnn2c1)c1ncc(-c2ccc3ncsc3c2)s1,IKBMLLUNNFCXDI-UHFFFAOYSA-N
rxn:2:105333:124690,CC(=O)c1sccc1C#CCSC(C)NCC#Cc1ccc2ncsc2c1,XOVSNFPWNHWJNK-UHFFFAOYSA-N
rxn:2:79068:159258,CC(NCCCc1nnc2sccn12)c1ncc(-c2ccc3ncsc3c2)s1,DPNOTZOVNYGZSA-UHFFFAOYSA-N
rxn:2:96587:156548,CCn1cccc1-c1noc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,BHVGQALILRWZQQ-UHFFFAOYSA-N
rxn:2:123839:159258,CC(NCCc1nc2c(s1)CSCC2)c1ncc(-c2ccc3ncsc3c2)s1,ZPOIEMSYCPDWHN-UHFFFAOYSA-N
rxn:2:81587:169604,CC(NCCc1nncn1C(C)C)c1ccc(-c2ccc3ncsc3c2)s1,XJXGFEMBUVDOHZ-UHFFFAOYSA-N
rxn:2:135419:159258,CC(NCc1noc(-c2ccc[nH]2)n1)c1ncc(-c2ccc3ncsc3c2)s1,RLKWYJYURRNGDI-UHFFFAOYSA-N
rxn:2:91717:124273,CC(Nc1[nH]ncc1N=O)c1ccc(-c2cnsc2)s1,IQIVBGZVXAZCKH-UHFFFAOYSA-N
rxn:2:76452:169604,CC(NCc1cnc2ncsc2c1)c1ccc(-c2ccc3ncsc3c2)s1,ORTZPAYUJHAVAA-UHFFFAOYSA-N
rxn:2:85993:156548,CSc1ncc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)s1,OZMNBYRMNAEQGD-UHFFFAOYSA-N
rxn:2:77632:169604,CC(NCc1cn(-c2nccs2)nn1)c1ccc(-c2ccc3ncsc3c2)s1,AIBFIMHFPGUKIL-UHFFFAOYSA-N
rxn:2:136710:156548,CCc1nc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)ccc1OC1CC1,FYZVEPXOFQCPMI-UHFFFAOYSA-N
rxn:2:141242:166234,Cc1cnc(-c2cc(NC(C)c3cnc(-c4ccc5ncsc5c4)s3)on2)s1,HXFDMVUUEUGMIE-UHFFFAOYSA-N
rxn:2:120188:159258,CC(NCc1nc2cccnc2s1)c1ncc(-c2ccc3ncsc3c2)s1,YCFAMGDPOYKPHF-UHFFFAOYSA-N
rxn:2:71160:159258,CC(Nc1c[nH]c(-c2ccco2)n1)c1ncc(-c2ccc3ncsc3c2)s1,RNFTZVTXVJDVQD-UHFFFAOYSA-N
rxn:2:76367:169604,CC(NCCc1cn2ncsc2n1)c1ccc(-c2ccc3ncsc3c2)s1,LJPNQECXMBXABD-UHFFFAOYSA-N
rxn:2:91842:159258,CC(Nc1nc(-c2nccn2C)cs1)c1ncc(-c2ccc3ncsc3c2)s1,REAZWQBFHPRDNI-UHFFFAOYSA-N
rxn:2:114385:166234,CC(NCc1cc2cnccc2s1)c1cnc(-c2ccc3ncsc3c2)s1,NUOCYKQGIATFAD-UHFFFAOYSA-N
rxn:2:100817:159258,CC(NCc1cc2ccncc2[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,QGYATMKPXSLNRW-UHFFFAOYSA-N
rxn:2:119849:169604,CC(Nc1cnn(-c2nccs2)c1)c1ccc(-c2ccc3ncsc3c2)s1,OUYNQDMTRLPDBK-UHFFFAOYSA-N
rxn:2:98724:156548,Cc1ccc2[nH]c(CCCNC(C)c3ccc(-c4cccc5nsnc45)s3)nc2c1C,MBNLDZRBNSPZAY-UHFFFAOYSA-N
rxn:2:79679:166234,CC(Nc1cc(-c2ncccn2)no1)c1cnc(-c2ccc3ncsc3c2)s1,HHORJLWSGLOCGK-UHFFFAOYSA-N
rxn:2:141806:169604,CC(NCc1nnc(-c2cccs2)o1)c1ccc(-c2ccc3ncsc3c2)s1,LNFRFXYGMMIDNX-UHFFFAOYSA-N
rxn:2:114358:169604,CC(Nc1ccn(-c2nccs2)n1)c1ccc(-c2ccc3ncsc3c2)s1,BWPHVQYWGOBDSO-UHFFFAOYSA-N
rxn:2:120188:169604,CC(NCc1nc2cccnc2s1)c1ccc(-c2ccc3ncsc3c2)s1,ZULZOIXCMBPUDS-UHFFFAOYSA-N
rxn:2:105036:159258,Cc1cccc(C)c1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,WQXPGZVXDZBQOB-UHFFFAOYSA-N
rxn:2:144212:166336,CCc1nn(-c2nccc(C)c2OC)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,WNJOIBIPJKYQIO-UHFFFAOYSA-N
rxn:2:96690:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3c2CCCC3)CC1,KSVHUZVTPMSSGT-UHFFFAOYSA-N
rxn:2:101498:159258,CC(Nc1nc(-c2ccccn2)co1)c1ncc(-c2ccc3ncsc3c2)s1,UEOIDOHYJKZPLR-UHFFFAOYSA-N
rxn:2:68468:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2cc(CC3CC3)ncn2)C1,FGJBSOJGLLDXFW-UHFFFAOYSA-N
rxn:2:168185:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3scc(C)c23)CC1,HWUBYHOXVXPKHS-UHFFFAOYSA-N
rxn:2:71906:159258,Cc1cnc(-c2cc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)n[nH]2)s1,GMAZXNKGHSEVLC-UHFFFAOYSA-N
rxn:2:156650:166336,CCc1nn(-c2cc(C3CC3)ccn2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,YLFQVVCOWQYKRW-UHFFFAOYSA-N
rxn:2:126247:131613,Cc1nccc2c(C(C)Nc3ccnc(S(C)(=O)=O)n3)csc12,IJLHAEABWHDACC-UHFFFAOYSA-N
rxn:2:119861:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2nc(C)nc3c2CCCC3)CC1,HMAOXIKALWOZAL-UHFFFAOYSA-N
rxn:2:127026:159258,Cc1ccsc1C#CCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,UDRKYHZEYUPOLX-UHFFFAOYSA-N
rxn:2:139264:112725,CN=S(C)(=O)c1ccc(NC2CCCc3ssc(=S)c32)cc1,QCFSOWHZAVKMNX-UHFFFAOYSA-N
rxn:2:107651:110232,c1ncc(NC2C[C@H]3CSC[C@H]3C2)o1,JDJPCACLNMFGNR-JVHMLUBASA-N
rxn:2:133188:159258,CCCCc1cnc(NC(C)c2ncc(-c3ccc4ncsc4c3)s2)[nH]1,HFQLMDWPLWQAAW-UHFFFAOYSA-N
rxn:2:96459:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3sccc23)CC1,WCQFTOOGRYYDIS-UHFFFAOYSA-N
rxn:2:139997:159258,Cc1nnc(-c2cc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)n[nH]2)n1C,VXNZYCYGEBLTFR-UHFFFAOYSA-N
rxn:2:130788:169604,Cc1cnc(C#CCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)s1,FUYCHQPGRAOBGF-UHFFFAOYSA-N
rxn:2:133597:159258,Cc1csc(C#CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)n1,XSXYNXFPCYMBMX-UHFFFAOYSA-N
rxn:2:77923:159258,CSc1ccccc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,RRMAPSPMORUTFQ-UHFFFAOYSA-N
rxn:2:134569:112725,S=c1ssc2c1C(NC1CC13CSC3)CCC2,NHFSABMXVCWEEX-UHFFFAOYSA-N
rxn:2:101056:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2nc(C)nc3c2CCC3)CC1,OBPDGOWQIOTIDS-UHFFFAOYSA-N
rxn:2:68496:169604,CC(NCc1cc(-c2ccsc2)n[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,LTEYQLYAWQLEOK-UHFFFAOYSA-N
rxn:2:150899:166336,CCCc1nn(-c2cnc(C)c(C)c2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,HWZVYHATVQDAFH-UHFFFAOYSA-N
rxn:2:133153:156548,Cc1cc(C)nc(SCCCNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,HHHDFRQIWKNSMB-UHFFFAOYSA-N
rxn:2:73462:169604,CC(NCCc1cn2ccsc2n1)c1ccc(-c2ccc3ncsc3c2)s1,OSBPAAYLXBAOQL-UHFFFAOYSA-N
rxn:2:120772:124690,CC(=O)c1sccc1C#CCSC(C)Nc1ncc(C(F)(F)c2nnn[nH]2)s1,UCENPGNABUMZAG-UHFFFAOYSA-N
rxn:2:134717:169604,CC(NCc1cc2cccnc2s1)c1ccc(-c2ccc3ncsc3c2)s1,FHHKAFJGGAQDGT-UHFFFAOYSA-N
rxn:2:125845:76716,CCc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,XPESIGOHPANAHR-UHFFFAOYSA-N
rxn:2:125845:172895,Cc1ccccc1-c1ccc2c(c1)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,JKHCVCMRHNTURK-UHFFFAOYSA-N
rxn:2:125845:84306,COc1cc(OC)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,OHGPWEUDSDPPAY-UHFFFAOYSA-N
rxn:2:110360:171654,CC(C)c1ccc(-c2cccc(C(C)Nn3c(=O)[nH][nH]c3=O)n2)cc1,PZLKYFLAMSDPJX-UHFFFAOYSA-N
rxn:2:125845:87892,Cc1cc2c(cn1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,FTMGDERGPXCNHY-UHFFFAOYSA-N
rxn:2:125845:121905,CCc1cc(CC)cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,HCEHXBATBRJGAG-UHFFFAOYSA-N
rxn:2:78032:160977,COc1cc(-c2ccnc(C(C)Nn3cncn3)c2)ccc1C,XPUFHHDTAJKOCM-UHFFFAOYSA-N
rxn:2:125845:113563,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C23CC(C2)C3)cc1,NKRKHPULMQTMSI-UHFFFAOYSA-N
rxn:2:125845:123453,Cc1ccc2c(c1C)OCCCC2Nc1n[nH]c(=O)c(=O)[nH]1,RJJCJQLHJPZZNW-UHFFFAOYSA-N
rxn:2:125845:140743,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC(C)C2,AIUOMVDJNGZZQL-UHFFFAOYSA-N
rxn:2:125845:137244,Cc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)oc1C,NIIVIPYLHSUKOW-UHFFFAOYSA-N
rxn:2:110360:148666,CC(Nn1c(=O)[nH][nH]c1=O)c1cc(-c2ccc3cccnc3c2)ccn1,KIOIVCLPJLKGBJ-UHFFFAOYSA-N
rxn:2:66358:158637,CC(NCCCCc1ccn[nH]1)Oc1ccc(-c2ccc3c(c2)CCCC3=O)cc1,LHNNNPUGOQYOES-UHFFFAOYSA-N
rxn:2:100318:161296,O=c1nc(NC2CCCc3c2ccc2[nH]ccc32)cn[nH]1,OPVJSEJCIDWKAE-UHFFFAOYSA-N
rxn:2:125845:127878,COc1ccc2c(c1)OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,HXQFURLONXOTIE-UHFFFAOYSA-N
rxn:2:125845:119538,Cc1cc(C)c2c(c1C)OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,LFTZRFVNUHYALI-UHFFFAOYSA-N
rxn:2:125845:105204,COc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc(OC)c1C,RYFVGHVNKXFCAO-UHFFFAOYSA-N
rxn:2:125845:104601,Cc1cc(C(C)(C)C)cc2c1OCCCC2Nc1n[nH]c(=O)c(=O)[nH]1,VZVGMABCZIEQEA-UHFFFAOYSA-N
rxn:2:125845:156397,COc1cc2c(c3ccccc13)CCCCC2Nc1n[nH]c(=O)c(=O)[nH]1,OTOSJWZQFVDATL-UHFFFAOYSA-N
rxn:2:125845:155531,Cc1ccc(C)n1-c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,NUTKMXYUGFTSAH-UHFFFAOYSA-N
rxn:2:130128:115754,CSCC(Nc1cnsc1)c1ccc2c(c1)CCCS2,OPGOSQYQODOYOP-UHFFFAOYSA-N
rxn:2:82490:156548,Cc1cnc(CCCNC(C)c2ccc(-c3cccc4nsnc34)s2)nc1,BQPXFDACSJKUJE-UHFFFAOYSA-N
rxn:2:125845:129614,COc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)C1CC21,UVRMSINKFANEDL-UHFFFAOYSA-N
rxn:2:108410:156548,Cc1ccc2[nH]c(CCCNC(C)c3ccc(-c4cccc5nsnc45)s3)nc2c1,QUISRJVMJUMJMW-UHFFFAOYSA-N
rxn:2:94862:122855,CC(NCc1cc(=O)[nH][nH]1)c1ccc(-c2cccs2)s1,PCVGZEMRZNBWMR-UHFFFAOYSA-N
rxn:2:76129:159258,CCCn1ccnc1CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,NQBLBNJPNIHXPJ-UHFFFAOYSA-N
rxn:2:96388:159258,CC(NCCC#Cc1nccs1)c1ncc(-c2ccc3ncsc3c2)s1,VRLRKLGLHKCCJD-UHFFFAOYSA-N
rxn:2:90835:159258,CC(NCCc1cc(C2CC2)on1)c1ncc(-c2ccc3ncsc3c2)s1,IHCDHAFHPZOMFG-UHFFFAOYSA-N
rxn:2:148985:166336,CCc1nn(-c2cc(C)c(C)cn2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,UNZDSWGDJUVTMX-UHFFFAOYSA-N
rxn:2:129686:156548,CC(Nc1nc(-c2ccccn2)no1)c1ccc(-c2cccc3nsnc23)s1,LXMCTAUOAUDVIM-UHFFFAOYSA-N
rxn:2:167460:166336,CCc1ccnc(-n2cc(CNC(C)c3ccc(-c4c(OC)cn[nH]c4=O)s3)c(C(C)C)n2)c1,ROKHRMSQMPXQLR-UHFFFAOYSA-N
rxn:2:90717:159258,CC(NCc1cn(C2CCSC2)nn1)c1ncc(-c2ccc3ncsc3c2)s1,YLKUOERSBPFAHY-UHFFFAOYSA-N
rxn:2:140584:169604,Cc1ccc2[nH]c(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)nc2c1,GLPSCIJVSPIUKA-UHFFFAOYSA-N
rxn:2:143601:166336,CCc1nn(-c2cnc(C)c(C)c2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,WMQOHMXYNSOCNO-UHFFFAOYSA-N
rxn:2:90514:156548,CC(NCCc1nc2ncccc2[nH]1)c1ccc(-c2cccc3nsnc23)s1,KSLIDVXASYFKQT-UHFFFAOYSA-N
rxn:2:118692:159258,CCc1cc(CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)no1,RZKZPULEAWIHGV-UHFFFAOYSA-N
rxn:2:105888:159258,CC(Nc1cc(-c2cccs2)no1)c1ncc(-c2ccc3ncsc3c2)s1,KLGNLWOFTZKEBI-UHFFFAOYSA-N
rxn:2:125794:166234,CC(NCc1ccc2ncccc2n1)c1cnc(-c2ccc3ncsc3c2)s1,OYWXLULAXMBYAU-UHFFFAOYSA-N
rxn:2:117969:155491,Cc1csc(-c2cc(NC(C)c3ncc(-c4cnc5[nH]ccc5c4)s3)[nH]n2)c1,ITPDLRIOEWNVEX-UHFFFAOYSA-N
rxn:2:133597:116388,CC(=O)c1cc(C#CCSC(C)NCC#Cc2nc(C)cs2)cs1,FQQWUMSOWOEEAM-UHFFFAOYSA-N
rxn:2:100623:159258,CC(NCCc1nc2ccccc2o1)c1ncc(-c2ccc3ncsc3c2)s1,OKFDSBDFUVZPFL-UHFFFAOYSA-N
rxn:2:114054:159258,CC(NCCCc1csc(C2CC2)n1)c1ncc(-c2ccc3ncsc3c2)s1,SVNGGVJMKZQMDH-UHFFFAOYSA-N
rxn:2:74902:110041,CSc1n[nH]c(NC(C)c2csc(-c3ccsc3)c2)n1,MIDUKMFKWTWQKY-UHFFFAOYSA-N
rxn:2:132451:166234,CC(NCc1cn(-c2cccs2)nn1)c1cnc(-c2ccc3ncsc3c2)s1,LEKOGXYFCRXMQF-UHFFFAOYSA-N
rxn:2:125845:138344,O=c1[nH]nc(NC(c2ccc3[nH]ncc3c2)C2CC2)[nH]c1=O,AQKISSAZLPCKTG-UHFFFAOYSA-N
rxn:2:76452:166234,CC(NCc1cnc2ncsc2c1)c1cnc(-c2ccc3ncsc3c2)s1,CYIPOMVWYNEUJK-UHFFFAOYSA-N
rxn:2:136104:159258,CC(NCc1ccc(-n2cnnc2)s1)c1ncc(-c2ccc3ncsc3c2)s1,GZFBWLQUOZJRKC-UHFFFAOYSA-N
rxn:2:149099:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2cc3c(cc2[nH]1)CCC3,GRIKJGIBHDTDHB-UHFFFAOYSA-N
rxn:2:110360:70971,CSc1ncc(C)c(C(C)Nn2c(=O)[nH][nH]c2=O)n1,YCGPHKUYDDKHBM-UHFFFAOYSA-N
rxn:2:77440:116388,CC(=O)c1cc(C#CCSC(C)Nc2cnon2)cs1,LMQQAUZCSLESTH-UHFFFAOYSA-N
rxn:2:111568:124273,CC(Nc1nc(S(C)(=O)=O)n[nH]1)c1ccc(-c2cnsc2)s1,PCPRAZQURCPHTG-UHFFFAOYSA-N
rxn:2:108529:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2cnncc2[nH]1,XCSRRXXRMPCKNW-UHFFFAOYSA-N
rxn:2:83428:169777,Cc1nc2ccc(-c3ccc(C(C)Nc4n[nH]c(=O)[nH]c4=O)s3)cc2s1,GBNQLCZWCDGGAO-UHFFFAOYSA-N
rxn:2:91717:107408,CC(Nc1[nH]ncc1N=O)c1ccc(-c2ccsc2)s1,QCDNIIWUGGZYHB-UHFFFAOYSA-N
rxn:2:121445:172035,CCS(=O)(=O)c1n[nH]c(NC(C)c2csc(-c3ccc4[nH]ccc4c3)c2)n1,WUYVIEXONJSHCR-UHFFFAOYSA-N
rxn:2:83428:112725,O=c1[nH]nc(NC2CCCc3ssc(=S)c32)c(=O)[nH]1,MSFQADBPPLBKLX-UHFFFAOYSA-N
rxn:2:114213:108287,COc1ccsc1-c1ccc(C(C)Nc2c[nH][nH]c2=O)s1,ZKMFTTXUXZFWJF-UHFFFAOYSA-N
rxn:2:116622:169604,CC(NC[C@@H]1C[C@H]1c1ncc[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,ZAYFPIIYUNVYMW-JQXSQYPDSA-N
rxn:2:130401:166234,CSCCC(NC(C)c1cnc(-c2ccc3ncsc3c2)s1)c1ncno1,DQBLNHAAKRKOAO-UHFFFAOYSA-N
rxn:2:125845:165358,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCC#Cc1ccc2c(c1)C(=O)CC2,ODVXCQXDMPHFGU-UHFFFAOYSA-N
rxn:2:160183:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2nc3cc4ccccc4cc3c(=O)[nH]2)cs1,TYJRAIHDDAOOTJ-UHFFFAOYSA-N
rxn:2:71158:159258,CC(Nc1ccnc2c(=O)[nH]oc12)c1ncc(-c2ccc3ncsc3c2)s1,FFRKWDGWGMCYEC-UHFFFAOYSA-N
rxn:2:74902:107408,CSc1n[nH]c(NC(C)c2ccc(-c3ccsc3)s2)n1,XDQDBINVSTYISB-UHFFFAOYSA-N
rxn:2:80613:92488,CC(NCc1c[nH]ncc1=O)c1cc(-c2ccsc2)cs1,ZMCSHEFGHCTGJD-UHFFFAOYSA-N
rxn:2:141847:133432,COc1csc(-c2csc(C(C)Nn3cnnn3)c2)c1,DUZFYOCNYCTAGN-UHFFFAOYSA-N
rxn:2:110360:116388,CC(=O)c1cc(C#CCSC(C)Nn2c(=O)[nH][nH]c2=O)cs1,QCLGKKBTOVCVPT-UHFFFAOYSA-N
rxn:2:81600:156548,CC(NCC(F)c1cnc[nH]1)c1ccc(-c2cccc3nsnc23)s1,KJRBQYOUFZWRLE-UHFFFAOYSA-N
rxn:2:142150:169604,CSc1nccc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,QBVWLSAETHUYST-UHFFFAOYSA-N
rxn:2:93729:159258,Cc1nc(C)c(C#CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,VEZNEHCLMASVBZ-UHFFFAOYSA-N
rxn:2:126683:115754,CSCC(NC1CSC1)c1ccc2c(c1)CCCS2,JXNZEAKPLWUELU-UHFFFAOYSA-N
rxn:2:160110:157403,CCc1nn(-c2cc(C(C)C)ccn2)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,SWPLRWWYJUXGAO-UHFFFAOYSA-N
rxn:2:135710:159258,CSc1cncc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)c1,FFTATFNUDICORE-UHFFFAOYSA-N
rxn:2:120180:159258,CCc1cc2ncc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)cn2n1,QEBJQZAHIQSNON-UHFFFAOYSA-N
rxn:2:80018:169604,CCc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nc(C2CC2)n1,GVXBUMIUOIXPRQ-UHFFFAOYSA-N
rxn:2:100745:169604,CC(Nc1cnc(-c2cccs2)nc1)c1ccc(-c2ccc3ncsc3c2)s1,YYBVCCUZTIHTJJ-UHFFFAOYSA-N
rxn:2:102536:166234,CC(NCc1cc2cnccc2cn1)c1cnc(-c2ccc3ncsc3c2)s1,DBNOSJQAPWKAFQ-UHFFFAOYSA-N
rxn:2:141710:159258,CC(NCc1nc2c(s1)CCCC2)c1ncc(-c2ccc3ncsc3c2)s1,AZIRYYYGZQWBAR-UHFFFAOYSA-N
rxn:2:74510:169604,Cc1ccnc2[nH]cc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)c12,RVDWXASSYACTOR-UHFFFAOYSA-N
rxn:2:76367:171510,CCC(NCCc1cn2ncsc2n1)c1ccc(-c2ccc3ncsc3c2)s1,JLNLLWINPVZBGR-UHFFFAOYSA-N
rxn:2:69824:169604,Cc1nc(N(C)C)sc1CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,DEJOWXQOSUJGIW-UHFFFAOYSA-N
rxn:2:73948:156548,Cc1n[nH]c2cc(CCCCNC(C)c3ccc(-c4cccc5nsnc45)s3)ccc12,LFDXJDTVLUDNND-UHFFFAOYSA-N
rxn:2:114385:159258,CC(NCc1cc2cnccc2s1)c1ncc(-c2ccc3ncsc3c2)s1,VCCSDPCHMLDFNP-UHFFFAOYSA-N
rxn:2:109367:159258,CCc1nn2c(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)ccnc2c1C,FDMWHMZPNHQFEY-UHFFFAOYSA-N
rxn:2:121423:169604,CC(Nc1ncc(-c2ccccn2)[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,QLORQKKNCGIMMX-UHFFFAOYSA-N
rxn:2:125845:79752,CCCCC#Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,XINCPPFUODFHOZ-UHFFFAOYSA-N
rxn:2:75719:169604,CC(Nc1cnn(-c2cccs2)c1)c1ccc(-c2ccc3ncsc3c2)s1,DQWRBAFMYQWKMP-UHFFFAOYSA-N
rxn:2:88299:166234,Cc1cnc(C#CCCNC(C)c2cnc(-c3ccc4ncsc4c3)s2)s1,QYILZIAQKCLZFQ-UHFFFAOYSA-N
rxn:2:68496:159258,CC(NCc1cc(-c2ccsc2)n[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,LPOUDRQKXFWQJF-UHFFFAOYSA-N
rxn:2:139058:169604,CC(NCCc1nc2ccccn2n1)c1ccc(-c2ccc3ncsc3c2)s1,JKPPSYSCDLTITO-UHFFFAOYSA-N
rxn:2:112079:171510,CCC(NCCCc1cnc(SC)nc1)c1ccc(-c2ccc3ncsc3c2)s1,PWYOASQHSBXVCD-UHFFFAOYSA-N
rxn:2:132451:169604,CC(NCc1cn(-c2cccs2)nn1)c1ccc(-c2ccc3ncsc3c2)s1,UYZJNVHZHCOOSF-UHFFFAOYSA-N
rxn:2:114213:109025,Cc1csc(-c2cc(C(C)Nc3c[nH][nH]c3=O)cs2)c1,MTUJGQLXHHINAV-UHFFFAOYSA-N
rxn:2:79979:159258,CC(NCc1ccc2[nH]ncc2n1)c1ncc(-c2ccc3ncsc3c2)s1,JTZFNJPTCYFIEZ-UHFFFAOYSA-N
rxn:2:112446:166234,Cc1ccn2nc(NC(C)c3cnc(-c4ccc5ncsc5c4)s3)nc2c1,ZZSVUAWPMZLVKN-UHFFFAOYSA-N
rxn:2:79979:150647,CC(NCc1ccc2[nH]ncc2n1)c1ccc(-c2ccc3ocnc3c2)s1,AJBHZUVPVAOEJI-UHFFFAOYSA-N
rxn:2:128153:110041,CC(NCc1onc2ncoc12)c1csc(-c2ccsc2)c1,DICAHBFMQZBARM-UHFFFAOYSA-N
rxn:2:117485:160388,CC(=O)c1ccc(C)c(C#CCSC(C)NC2(c3nn[nH]n3)CCCC2)c1,LVIPNTULXZQZJO-UHFFFAOYSA-N
rxn:2:139209:76835,O=c1[nH]nc(NC2CCc3c(C4CC4)cccc32)[nH]1,VYUYQUCVIYTWAF-UHFFFAOYSA-N
rxn:2:125845:112021,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(OC)c1,VFPHQGVMBSZAHA-UHFFFAOYSA-N
rxn:2:125845:140317,Cc1ccsc1-c1cccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,BMAMVPIEZGIKMN-UHFFFAOYSA-N
rxn:2:92749:66968,CC(=O)c1cc(C2CC2CCSC(C)Nc2nnn[nH]2)cs1,GYONNAHXNMKILA-UHFFFAOYSA-N
rxn:2:125845:161083,CC(Nc1n[nH]c(=O)c(=O)[nH]1)SCC#Cc1ccc2c(c1)CCC2=O,MUQFNKYDHSNDEA-UHFFFAOYSA-N
rxn:2:125845:142090,CCc1cccc(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)c1,NZJRVIGCANPYTI-UHFFFAOYSA-N
rxn:2:119796:116388,CC(=O)c1cc(C#CCSC(C)NCc2cnc(-c3scnc3C)s2)cs1,DJJDEVNXHVQYID-UHFFFAOYSA-N
rxn:2:119796:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2cnc(-c3scnc3C)s2)s1,CEWIJHQHCONEJW-UHFFFAOYSA-N
rxn:2:108285:124690,CC(=O)c1sccc1C#CCSC(C)NCc1cnc(-c2sccc2C)s1,BFOVGYTVXVKMQT-UHFFFAOYSA-N
rxn:2:108829:159258,Cc1cscc1C#CCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,RTKPJWIAVIDNCT-UHFFFAOYSA-N
rxn:2:118833:169604,CC(NCc1cc2c(s1)CCCC2)c1ccc(-c2ccc3ncsc3c2)s1,DNQUTEXTVZLFKV-UHFFFAOYSA-N
rxn:2:124792:76633,Cc1cc(C)c(CCC(C)NCc2ccn[nH]2)cc1C,GBLSKOFEDCGHEB-UHFFFAOYSA-N
rxn:2:74393:154776,Cc1ccc(-c2cc(C(C)NCc3ncno3)ccn2)c(C)c1,BHJSVKIBHJPOFN-UHFFFAOYSA-N
rxn:2:74912:120528,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1cc2cn[nH]c2cn1,JERAPWOMPIPTTF-UHFFFAOYSA-N
rxn:2:124792:129380,Cc1cc(C)c(CCC(C)NCc2ccn[nH]2)c(C)c1,PJNZYLQFCDGZEJ-UHFFFAOYSA-N
rxn:2:74912:67250,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1ccc2cn[nH]c2n1,OFVLRKVABFCVEU-UHFFFAOYSA-N
rxn:2:74912:97171,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1ccc2[nH]ncc2n1,MAHXSCYKVWVVJL-UHFFFAOYSA-N
rxn:2:74393:172180,Cc1c2ccccc2c(C)c2cc(C(C)NCc3ncno3)ccc12,OVZUQLMZRPMRJY-UHFFFAOYSA-N
rxn:2:124792:135581,CCN(CC)c1ccc(C(C)NCc2ccn[nH]2)cc1C,YCJRJWRLLLEJKO-UHFFFAOYSA-N
rxn:2:74393:158692,Cc1ccc(C)c(-c2cc(C(C)NCc3ncno3)ccn2)c1,YLCUTRBSKKDMMD-UHFFFAOYSA-N
rxn:2:74912:87785,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1cc(OC)cc(OC)n1,SJTFEEJIPTVUDJ-UHFFFAOYSA-N
rxn:2:110360:167649,CC(Nn1c(=O)[nH][nH]c1=O)c1ncc(-c2ccc3ncccc3c2)cn1,XAQKTUQRDZYUDK-UHFFFAOYSA-N
rxn:2:66358:76633,Cc1cc(C)c(CCC(C)NCCCCc2ccn[nH]2)cc1C,SYQPCPJNDNXQJD-UHFFFAOYSA-N
rxn:2:125845:171973,Cc1cc(-c2ccc3[nH]ccc3c2)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,ZIZWHTCPHPLGHZ-UHFFFAOYSA-N
rxn:2:125845:136586,COCc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,CVPVZRWIXTUIGS-UHFFFAOYSA-N
rxn:2:66358:150463,CC(NCCCCc1ccn[nH]1)c1ncc(-c2ccc3c(c2)CC3)cn1,IAJDDDRZXAYFFD-UHFFFAOYSA-N
rxn:2:125845:154397,O=c1[nH]nc(NC2CCCc3c(-c4cccc5c4OCC5)cccc32)[nH]c1=O,UBACWWLGMDTLFR-UHFFFAOYSA-N
rxn:2:110360:171534,COc1ccc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)cc1,RILKULZXRIGRFU-UHFFFAOYSA-N
rxn:2:125845:98268,Cc1cc(C(C)(C)C)cc2c1OCC2Nc1n[nH]c(=O)c(=O)[nH]1,RCJGMEVIYGUSQF-UHFFFAOYSA-N
rxn:2:125845:76353,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCCO2,OLHQPYODXGDUAW-UHFFFAOYSA-N
rxn:2:110360:169477,CC(Nn1c(=O)[nH][nH]c1=O)c1cc(-c2ccccc2)nc2ccccc12,CKFNEABBFIORER-UHFFFAOYSA-N
rxn:2:72207:116388,CC(=O)c1cc(C#CCSC(C)NC2CCN(c3ncnc4ccsc34)C2)cs1,NMLGGURLLWMVMO-UHFFFAOYSA-N
rxn:2:110360:167999,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2cnc3ccccc3c2)cn1,OMFLBLNVJPPYGF-UHFFFAOYSA-N
rxn:2:125845:147586,COc1cc(C)cc(-c2ccc3c(c2)OCC3Nc2n[nH]c(=O)c(=O)[nH]2)c1,IYOMXTXSKVVHMR-UHFFFAOYSA-N
rxn:2:125845:87367,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2nonc2c1,RANHOHWNQWWJJN-UHFFFAOYSA-N
rxn:2:125845:140528,COc1cc2c(cc1C)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,OIMVMDWHBUVSCD-UHFFFAOYSA-N
rxn:2:73951:161296,O=c1cc(NC2CCCc3c2ccc2[nH]ccc32)cn[nH]1,UPRLJUSGWCKQRD-UHFFFAOYSA-N
rxn:2:82793:81705,CC(Nc1cc(-c2ccco2)n[nH]c1=O)c1ccc(C2(F)CC2)cc1,NEWBOVHFXBSRTK-UHFFFAOYSA-N
rxn:2:110360:173220,CC(Nn1c(=O)[nH][nH]c1=O)c1cccc(-c2ccc(-c3ccncc3)cc2)n1,NZYRPBZAZVDLPO-UHFFFAOYSA-N
rxn:2:125845:161273,O=c1[nH]nc(NC2CCCc3cc(-c4cnc5[nH]ccc5c4)ccc32)[nH]c1=O,BSPFGKNGLARFHC-UHFFFAOYSA-N
rxn:2:158776:161296,O=c1[nH]nc(-c2ccc(NC3CCCc4c3ccc3[nH]ccc43)cc2)c2ccccc12,GLFVLZIKQQSGOX-UHFFFAOYSA-N
rxn:2:125845:171429,CC(C)(C)c1ccc(-c2ccc3c(c2)OCC3Nc2n[nH]c(=O)c(=O)[nH]2)cc1,OHSTVDFCOIBSCB-UHFFFAOYSA-N
rxn:2:125845:105101,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccc[nH]2)cc1,UXTOCHBEPIPMMC-UHFFFAOYSA-N
rxn:2:66358:101971,CC1CCCc2ccc(C(C)NCCCCc3ccn[nH]3)cc21,XFECXGGRJYAANF-UHFFFAOYSA-N
rxn:2:74912:146469,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1ccc(-c2cnccc2OC)cn1,KYWJLTQOWMCENF-UHFFFAOYSA-N
rxn:2:125845:119575,COc1cccc2c1OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,XIAIJZUYTJMISL-UHFFFAOYSA-N
rxn:2:125845:154839,Cc1cc(-c2ccc(C)o2)c2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,IHNIMNQDXAIMEO-UHFFFAOYSA-N
rxn:2:110360:168622,CC(Nn1c(=O)[nH][nH]c1=O)c1cnc(-c2ccc3ncccc3c2)cn1,XJMWJAXNNFLROO-UHFFFAOYSA-N
rxn:2:110360:165043,COc1ccc2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)nc2c1,DGIQPBNNFAPFJR-UHFFFAOYSA-N
rxn:2:157041:161296,O=c1[nH]c2ccc(NC3CCCc4c3ccc3[nH]ccc43)cc2[nH]c1=O,JLBHVLDPZZXJRP-UHFFFAOYSA-N
rxn:2:125845:150118,O=c1[nH]nc(NC2CCCCc3c2[nH]c2ccccc32)[nH]c1=O,QREGBKADAFYIRY-UHFFFAOYSA-N
rxn:2:74912:67968,CCc1cc(C(C)NCc2cn(-c3ccc(C(C)C)nc3)nc2CC)c(OC)cn1,WTVGKOSKHWKGOW-UHFFFAOYSA-N
rxn:2:125845:163850,CCn1nccc1-c1cc(C)cc2c1OCCC2Nc1n[nH]c(=O)c(=O)[nH]1,MNJVBVVPPSFQGU-UHFFFAOYSA-N
rxn:2:110360:169946,Cc1ccc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)c(C)c1,ZFOCOLMQSSCVGT-UHFFFAOYSA-N
rxn:2:125845:130026,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CC(C)O2,CZFHVBIBUNTCAT-UHFFFAOYSA-N
rxn:2:125845:84952,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,SYUXUPSJZNNMKS-UHFFFAOYSA-N
rxn:2:125845:75860,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)C(=O)O2,UNSDLMQCWMJCHW-UHFFFAOYSA-N
rxn:2:125845:172657,Cc1ccccc1-c1cccc2c1CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,BPSNKHYOSVGONR-UHFFFAOYSA-N
rxn:2:125845:71036,Cc1ccnc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1C,SUYAFCGHQKZEFG-UHFFFAOYSA-N
rxn:2:125845:164894,Cc1cccc2c3c([nH]c12)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC3,PHAUKSPKOIHLHF-UHFFFAOYSA-N
rxn:2:125845:76446,Cc1ccc(C)c2c1CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,BFGRTJNFGUYPOO-UHFFFAOYSA-N
rxn:2:74912:89495,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1cc2[nH]ncc2cn1,PUEUJVOXHPJNJK-UHFFFAOYSA-N
rxn:2:125845:140542,CC(C)(C)c1cccc2c1CCC2Nc1n[nH]c(=O)c(=O)[nH]1,ABLWUMYGKKVMTM-UHFFFAOYSA-N
rxn:2:131873:161296,O=c1[nH]cc(NC2CCCc3c2ccc2[nH]ccc32)c(=O)[nH]1,IFXKWEAAMOOTCW-UHFFFAOYSA-N
rxn:2:81723:161296,O=c1[nH]nc(NC2CCCc3c2ccc2[nH]ccc32)c2ccncc12,RXOAQKKWZUTTRK-UHFFFAOYSA-N
rxn:2:125845:129359,Cc1c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ncc2nccn12,DZMXRZFGBLDIKG-UHFFFAOYSA-N
rxn:2:74912:112230,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1cccc(=O)[nH]1,GVYQOVMPMYMRAY-UHFFFAOYSA-N
rxn:2:124792:100382,Cc1ccc(C(C)C)cc1C(C)NCc1ccn[nH]1,JLBYJOKVMZBBBP-UHFFFAOYSA-N
rxn:2:125845:165466,O=c1[nH]nc(NC2CCc3c(-c4cccc5[nH]ccc45)cccc32)[nH]c1=O,FBTCRQSTXKMUSY-UHFFFAOYSA-N
rxn:2:74912:149100,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1ccc(OC)c2[nH]c(=O)ccc12,HUBOXYMZTBKJQG-UHFFFAOYSA-N
rxn:2:125845:109852,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C2CCC2)cc1,MTTNMSXSHKKXGW-UHFFFAOYSA-N
rxn:2:125845:104933,Cc1cc(C)c2c(c1C)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,ZSONQXMTCZGLQU-UHFFFAOYSA-N
rxn:2:141003:160220,CCc1cc2c(=O)[nH]c(NC3CCCC3Cc3cn(C)c4c(CC)cccc34)nc2s1,FPEDXGDRAPYTAY-UHFFFAOYSA-N
rxn:2:91717:138728,CSc1cnc(C(C)Nc2[nH]ncc2N=O)c(C)c1,XXJCQDFDLUHWTK-UHFFFAOYSA-N
rxn:2:117485:131305,Cc1ccc(CCCCC(C)NC2(c3nn[nH]n3)CCCC2)c(C)c1,VFIBNBMVHGZJGR-UHFFFAOYSA-N
rxn:2:124792:124690,CC(=O)c1sccc1C#CCSC(C)NCc1ccn[nH]1,LYMWTJDIKBCQDJ-UHFFFAOYSA-N
rxn:2:97024:156679,CC(NCCC#Cc1cscn1)c1ccc(-c2cccc3[nH]ncc23)s1,WVHKAAACHOKVOT-UHFFFAOYSA-N
rxn:2:101450:66693,O=S(=O)(c1ccccc1)C1CC(Nc2cnsn2)C1,BDURCEGMWSBFIH-UHFFFAOYSA-N
rxn:2:109607:84225,CCc1ccc(-c2ccc(C(C)NCCCCC3N=N3)s2)s1,NYWISZQMDPPSNH-UHFFFAOYSA-N
rxn:2:166916:112725,O=Nc1c(NC2CCCc3ssc(=S)c32)n2ncnc2[nH]c1=O,JHJLDKGZFUFZMK-UHFFFAOYSA-N
rxn:2:121445:113963,CCS(=O)(=O)c1n[nH]c(NC(C)c2cc(-c3cc[nH]c3)cs2)n1,AEGDTOTWJYQKOR-UHFFFAOYSA-N
rxn:2:166916:110041,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1csc(-c2ccsc2)c1,ZBXBEZLMTSZLBY-UHFFFAOYSA-N
rxn:2:97900:146900,CC(Nc1n[nH]c2[nH]ncc12)SCC#Cc1ccc2c(c1)C(=O)CCC2,XVRDVZJQEBVZEK-UHFFFAOYSA-N
rxn:2:80594:142192,CC(Nc1cc(=O)n2nccc2[nH]1)c1ccc(-c2cccs2)cn1,FLKPWGMGIIIAKW-UHFFFAOYSA-N
rxn:2:125845:69259,CC(C)CCSc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,CJSKCEQHJROIOA-UHFFFAOYSA-N
rxn:2:128153:169604,CC(NCc1onc2ncoc12)c1ccc(-c2ccc3ncsc3c2)s1,YFMZMBCAVKHLPX-UHFFFAOYSA-N
rxn:2:110360:155900,CC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2nccc3ccsc23)cn1,YIDGYRWDSQQZDZ-UHFFFAOYSA-N
rxn:2:111568:67081,Cc1ccc(-c2csc(C(C)Nc3nc(S(C)(=O)=O)n[nH]3)c2)o1,IQTXVAQINZTIHL-UHFFFAOYSA-N
rxn:2:125845:69650,CCOc1ccc2oc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2c1,XZBBYIUDUOMJBP-UHFFFAOYSA-N
rxn:2:125845:118643,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)C(F)(F)CCO2,DXGDZWACOLGUBI-UHFFFAOYSA-N
rxn:2:114027:169604,CC(NCc1cc2[nH]ccc2s1)c1ccc(-c2ccc3ncsc3c2)s1,RJHDEDLHHUFKQP-UHFFFAOYSA-N
rxn:2:108169:169604,CC(NCC#Cc1nccs1)c1ccc(-c2ccc3ncsc3c2)s1,GXRLJTBUHOCFGZ-UHFFFAOYSA-N
rxn:2:131011:169604,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)[nH]c2n1,DLCLSKWHZOQLPU-UHFFFAOYSA-N
rxn:2:118433:169604,CC(NCCCc1ncc[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,SCDJWLMSRJZTEV-UHFFFAOYSA-N
rxn:2:125845:166615,O=c1[nH]nc(NC2CCCc3c2[nH]c2ccc(-c4cc[nH]c4)cc32)[nH]c1=O,HYBKDYKQHZEEKA-UHFFFAOYSA-N
rxn:2:154324:161296,Cc1cccc2nc(NC3CCCc4c3ccc3[nH]ccc43)[nH]c(=O)c12,YUPYVMWKUDAOIA-UHFFFAOYSA-N
rxn:2:125845:82552,CCCCCc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,CPCPHMFPWXEMDJ-UHFFFAOYSA-N
rxn:2:78032:161704,COc1ccc(-c2cnc(C(C)Nn3cncn3)c(OC)c2)c(C)c1,JUELACPUGYHSDR-UHFFFAOYSA-N
rxn:2:125845:108118,CCc1ccc2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,RNVDPXDYJIFPSV-UHFFFAOYSA-N
rxn:2:66358:133857,CC(Cc1ccc2c(c1)CCCC2)CC(C)NCCCCc1ccn[nH]1,YHVWOTOTCXVQGN-UHFFFAOYSA-N
rxn:2:110360:147081,Cc1cc2ccccc2nc1C(C)Nn1c(=O)[nH][nH]c1=O,FLQHYAHIZUTACY-UHFFFAOYSA-N
rxn:2:78032:114701,COc1ccc(-c2ccco2)c(C(C)Nn2cncn2)c1,KLGOVCZVPDCAPX-UHFFFAOYSA-N
rxn:2:141937:161296,COc1nc(NC2CCCc3c2ccc2[nH]ccc32)[nH]c(=O)c1C,KKWPKGYPDOPINE-UHFFFAOYSA-N
rxn:2:125845:164746,COc1ccc(-c2cc(C)cc3c2OCCC3Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,YROBJKAGMVIONC-UHFFFAOYSA-N
rxn:2:74912:139585,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(CC)c1ccc(OC)c(OC)c1,ANZIEZFUIRFDQJ-UHFFFAOYSA-N
rxn:2:117571:161296,c1cc(NC2CCCc3c2ccc2[nH]ccc32)n[nH]1,BSYJTPQTDVOACT-UHFFFAOYSA-N
rxn:2:74912:124546,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1ncc(OC)cn1,KETILOYPDZGGHS-UHFFFAOYSA-N
rxn:2:125845:99729,CCOc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,QXKMYOKRNBCFPL-UHFFFAOYSA-N
rxn:2:110360:74209,Cc1cccc2cc(C(C)Nn3c(=O)[nH][nH]c3=O)oc12,RYGDUMWVMXABEL-UHFFFAOYSA-N
rxn:2:125845:107144,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)C(F)(F)OC2(F)F,UWBNLIYRBUNPDK-UHFFFAOYSA-N
rxn:2:125845:137089,Cc1cccc2c1C(Nc1n[nH]c(=O)c(=O)[nH]1)CCO2,OWGBYJGETHHXJL-UHFFFAOYSA-N
rxn:2:125845:74861,C[C@@H]1CC(Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc2O1,FHMSRQSLISVWSM-YOXFSPIKSA-N
rxn:2:66358:78675,CCc1ccccc1CCC(C)NCCCCc1ccn[nH]1,KYEOADYDHIDOLA-UHFFFAOYSA-N
rxn:2:125845:122894,COc1ccc(C)cc1C(Nc1n[nH]c(=O)c(=O)[nH]1)C1CC1C,RNBKYZUJQHEGPK-UHFFFAOYSA-N
rxn:2:147453:166336,CCc1nn(-c2cccc(C(C)C)n2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,FZODICDWDKEEHW-UHFFFAOYSA-N
rxn:2:136066:166336,CCc1ccnc(-n2cc(CNC(C)c3ccc(-c4c(OC)cn[nH]c4=O)s3)c(CC)n2)c1,MZLGVFRDPQTFHA-UHFFFAOYSA-N
rxn:2:105744:169604,Cc1ccc(C#CCCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c(C)n1,HPNCDZRDDNEBIP-UHFFFAOYSA-N
rxn:2:90514:166234,CC(NCCc1nc2ncccc2[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,QTUUPCMIZVKZPI-UHFFFAOYSA-N
rxn:2:102268:169604,CC(NCc1nc2cccnc2o1)c1ccc(-c2ccc3ncsc3c2)s1,YPEXVYIRXVKYKA-UHFFFAOYSA-N
rxn:2:108169:159258,CC(NCC#Cc1nccs1)c1ncc(-c2ccc3ncsc3c2)s1,PZFMVBWQDXPFBQ-UHFFFAOYSA-N
rxn:2:132971:159258,Cc1csc(-c2cc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)on2)n1,JZSROYVLDGAUBN-UHFFFAOYSA-N
rxn:2:97605:159258,Cc1csc(CCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)n1,ZDLFRERJNZZJRF-UHFFFAOYSA-N
rxn:2:88821:159258,Cc1sccc1C#CCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,GOLNVFNXXHPZCD-UHFFFAOYSA-N
rxn:2:85993:169604,CSc1ncc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)s1,DBYMYWWQVMPXQS-UHFFFAOYSA-N
rxn:2:152489:159258,CC(NCCc1cn2c(-c3cn[nH]c3)csc2n1)c1ncc(-c2ccc3ncsc3c2)s1,VQSBIQLOFSSJDC-UHFFFAOYSA-N
rxn:2:114191:169604,CC(NCCCCc1ccc[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,XINDDMGYWLKVFL-UHFFFAOYSA-N
rxn:2:86459:169604,CC(NCCc1nnc(-c2cccs2)[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,CDDDDPUBXXJJHL-UHFFFAOYSA-N
rxn:2:133978:169604,CC(NCCCc1nc[nH]n1)c1ccc(-c2ccc3ncsc3c2)s1,YWRKCVFTWDYGHD-UHFFFAOYSA-N
rxn:2:129837:169604,CC(NCc1nc(C2CC2)n[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,NVKMJEWJMSNBHQ-UHFFFAOYSA-N
rxn:2:73585:169604,CC(NCCCc1c[nH]cn1)c1ccc(-c2ccc3ncsc3c2)s1,ABYFWBHGERTIKJ-UHFFFAOYSA-N
rxn:2:127175:159258,CC(NCc1c[nH]c2ncccc12)c1ncc(-c2ccc3ncsc3c2)s1,ZVQSHKIDMHPSAC-UHFFFAOYSA-N
rxn:2:110303:169604,CC(NCc1ccn(C(C)C)n1)c1ccc(-c2ccc3ncsc3c2)s1,HUBCBUHMZHUIIS-UHFFFAOYSA-N
rxn:2:114385:169604,CC(NCc1cc2cnccc2s1)c1ccc(-c2ccc3ncsc3c2)s1,XEOUMUHKESUKIB-UHFFFAOYSA-N
rxn:2:79679:159258,CC(Nc1cc(-c2ncccn2)no1)c1ncc(-c2ccc3ncsc3c2)s1,XIAQQRULVUVLHY-UHFFFAOYSA-N
rxn:2:134109:112725,S=c1ssc2c1C(NC13CSCC1C3)CCC2,LILSHHJPFCTLJX-UHFFFAOYSA-N
rxn:2:118359:159258,CC(NCCc1nnc(-c2cccs2)o1)c1ncc(-c2ccc3ncsc3c2)s1,PMNUVPADKILPHG-UHFFFAOYSA-N
rxn:2:100933:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2cc(CC(C)C)ncn2)C1,ZNATYXCNRKNOMG-UHFFFAOYSA-N
rxn:2:102906:166336,CCn1cc(CNC(C)c2ccc(-c3c(OC)cn[nH]c3=O)s2)c(CC2CCCC2)n1,OZKIZAFWDOVWIO-UHFFFAOYSA-N
rxn:2:125845:136912,O=c1[nH]nc(NC2CCCSCC2)[nH]c1=O,SZHNTRQOYNOCNK-UHFFFAOYSA-N
rxn:2:95800:169604,CC(NCc1nnc(N(C)C)[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,FHYPAZNPWPIXAR-UHFFFAOYSA-N
rxn:2:102291:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2nc3c(s2)COCC3)C1,ZIZIANJUFBYZDP-UHFFFAOYSA-N
rxn:2:110360:171010,Cc1nc2ccc(-c3cccc(C(C)Nn4c(=O)[nH][nH]c4=O)c3)cc2o1,ANKWTOZLLZYNJT-UHFFFAOYSA-N
rxn:2:145421:81705,CCc1ccc(-c2cc(NC(C)c3ccc(C4(F)CC4)cc3)c(=O)[nH]n2)cc1,RPAPDLFZNSXMMS-UHFFFAOYSA-N
rxn:2:93768:161296,O=c1[nH]nc(NC2CCCc3c2ccc2[nH]ccc32)c2ncccc12,FAZBLTCZCNGDLH-UHFFFAOYSA-N
rxn:2:125845:113852,Cc1cc(C)c(C)c(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1C,BZQLQRZRNOICKT-UHFFFAOYSA-N
rxn:2:84481:161296,CCOc1cnc(NC2CCCc3c2ccc2[nH]ccc32)[nH]c1=O,PLJGLLZJXVPZJV-UHFFFAOYSA-N
rxn:2:125845:68687,COc1c(C)ccc2c1CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,GDCNRRGYUZUSNL-UHFFFAOYSA-N
rxn:2:125845:72445,COc1cc(C)nc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,OCFVXEAMUKWEBX-UHFFFAOYSA-N
rxn:2:125845:100634,O=c1[nH]nc(NC2CCOc3cnccc32)[nH]c1=O,FWVXVCXFFLOEDL-UHFFFAOYSA-N
rxn:2:125845:68521,CCOc1cc(C)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,URENRQICSQVSMG-UHFFFAOYSA-N
rxn:2:125845:153021,Cc1cc2onc(C)c2nc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,FHDYLXOQWLVVDM-UHFFFAOYSA-N
rxn:2:141164:161296,O=c1[nH]ncc2[nH]c(NC3CCCc4c3ccc3[nH]ccc43)nc12,MSXGHDYUNWFNGC-UHFFFAOYSA-N
rxn:2:125845:106702,COc1ncc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,YYMQONZTEDCRPD-UHFFFAOYSA-N
rxn:2:125845:142859,Cc1cccc(-c2ccc3c(c2)C(Nc2n[nH]c(=O)c(=O)[nH]2)CO3)c1C,LPQZEBKBANGOOU-UHFFFAOYSA-N
rxn:2:110360:170235,Cc1cccc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)c1,GMPIUYDGZQNTGQ-UHFFFAOYSA-N
rxn:2:125845:171887,Cc1cccc(C)c1-c1ccc2c(c1)CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,SBUHFODAYOYXBL-UHFFFAOYSA-N
rxn:2:125845:74551,COc1cccc2c1C(Nc1n[nH]c(=O)c(=O)[nH]1)CO2,AJURHTDGGHZMCB-UHFFFAOYSA-N
rxn:2:125845:170430,Cc1ccc(-c2cccc3c2CCC3Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,FKMTYMWMNVBGOI-UHFFFAOYSA-N
rxn:2:125845:159509,Cc1ccc2[nH]c3c(c2c1)CCCC3Nc1n[nH]c(=O)c(=O)[nH]1,LBMGSYRXJJDYNU-UHFFFAOYSA-N
rxn:2:110360:172661,COc1c(C)cc(-c2ccc3oc(C(C)Nn4c(=O)[nH][nH]c4=O)cc3c2)cc1C,LXNYKNQBGXPMNL-UHFFFAOYSA-N
rxn:2:110360:163318,Cc1nc2ccc(-c3cc(C(C)Nn4c(=O)[nH][nH]c4=O)ccn3)cc2o1,JTWLHZFFZSRJKL-UHFFFAOYSA-N
rxn:2:159695:165126,CCc1nn(-c2ccnc(C(C)C)c2)cc1CNC(C)c1ccc(-c2ccnc3[nH]ncc23)s1,AFVAKDXFIPKSRN-UHFFFAOYSA-N
rxn:2:78664:159258,CC(NCCc1nsc2ccccc12)c1ncc(-c2ccc3ncsc3c2)s1,HMUYCTZRGHOUSP-UHFFFAOYSA-N
rxn:2:81711:169604,CC(NCc1ccc2scnc2c1)c1ccc(-c2ccc3ncsc3c2)s1,KMBFDKLOUYSJNW-UHFFFAOYSA-N
rxn:2:119796:117630,CC(=O)c1ccc(CCCSC(C)NCc2cnc(-c3scnc3C)s2)s1,SRNRBNGFTLIFLH-UHFFFAOYSA-N
rxn:2:119796:96812,CC(=O)c1cc(CCCSC(C)NCc2cnc(-c3scnc3C)s2)cs1,PQCGNFGDOZYEDI-UHFFFAOYSA-N
rxn:2:119796:108313,CC(=O)c1sccc1CCCSC(C)NCc1cnc(-c2scnc2C)s1,YGVROJHVODMOOM-UHFFFAOYSA-N
rxn:2:114054:156548,CC(NCCCc1csc(C2CC2)n1)c1ccc(-c2cccc3nsnc23)s1,XTWTYHRCGWFMDZ-UHFFFAOYSA-N
rxn:2:157791:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)NCc2cn(-c3ccnc(C(C)(C)C)c3)nc2C)s1,VPEFGOAWUOBWNH-UHFFFAOYSA-N
rxn:2:114945:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2nccs2)CC1,LVFIGXJLTFKLHB-UHFFFAOYSA-N
rxn:2:79088:156548,CCc1nsc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,KZTCWRLLJDUBLL-UHFFFAOYSA-N
rxn:2:103556:169604,CC(NCc1cnc2[nH]ccc2c1)c1ccc(-c2ccc3ncsc3c2)s1,WNOCVGKBGZJAFU-UHFFFAOYSA-N
rxn:2:119796:81745,CC(=O)c1cncc(C#CCSC(C)NCc2cnc(-c3scnc3C)s2)c1,RZCWYCYDHUYUSM-UHFFFAOYSA-N
rxn:2:79964:169604,CC(NCc1cc2ncccc2s1)c1ccc(-c2ccc3ncsc3c2)s1,SWTNAHQGCFBEDW-UHFFFAOYSA-N
rxn:2:68601:156548,CC(NCc1nc(-c2ccsc2)no1)c1ccc(-c2cccc3nsnc23)s1,OBJGFSZTGWNBTB-UHFFFAOYSA-N
rxn:2:73177:159258,CC(NCCc1cc2ncccc2o1)c1ncc(-c2ccc3ncsc3c2)s1,ATYNPKZTOKUGKY-UHFFFAOYSA-N
rxn:2:119796:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cnc(-c2scnc2C)s1,BSXHWTDNPGSCCT-UHFFFAOYSA-N
rxn:2:132971:166234,Cc1csc(-c2cc(NC(C)c3cnc(-c4ccc5ncsc5c4)s3)on2)n1,ALFZBDMPAZQKLC-UHFFFAOYSA-N
rxn:2:119796:111069,CC(=O)c1cc(C#CCCSC(C)NCc2cnc(-c3scnc3C)s2)cs1,JRKURBTWDGMIJS-UHFFFAOYSA-N
rxn:2:131743:84587,Cc1n[nH]cc1-c1csc(C(C)Nn2cc[nH]c2=S)c1,JPQNBUXPEKVMOZ-UHFFFAOYSA-N
rxn:2:85056:159258,Cc1sc2nc(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)cn2c1C,LALLHJYQZPOCTQ-UHFFFAOYSA-N
rxn:2:127026:156548,Cc1ccsc1C#CCCNC(C)c1ccc(-c2cccc3nsnc23)s1,VRGYBPLNESRZFY-UHFFFAOYSA-N
rxn:2:108086:159258,CC(Nc1n[nH]c2nc(C3CC3)cnc12)c1ncc(-c2ccc3ncsc3c2)s1,IWBMJJKPZJVZJV-UHFFFAOYSA-N
rxn:2:109607:115754,CSCC(NCCCCC1N=N1)c1ccc2c(c1)CCCS2,PTXSJZXJTCOWRC-UHFFFAOYSA-N
rxn:2:160338:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2cc(C3CC3)sc2[nH]1,VKHTWBCSOJEDGU-UHFFFAOYSA-N
rxn:2:67607:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1ncsn1,HXPBWGMKSLDCNO-UHFFFAOYSA-N
rxn:2:122648:80746,CCC1(CNC(C)SCC2CC2c2csc(C(C)=O)c2)N=N1,FMBSHHODMZJKDU-UHFFFAOYSA-N
rxn:2:160338:131305,Cc1ccc(CCCCC(C)Nc2nc(=O)c3cc(C4CC4)sc3[nH]2)c(C)c1,HGBONDTWKYVSEE-UHFFFAOYSA-N
rxn:2:66358:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCCc1ccn[nH]1,UDSNAQFTRWWIFS-UHFFFAOYSA-N
rxn:2:131733:169604,CC(NCc1nc(=N)[nH][nH]1)c1ccc(-c2ccc3ncsc3c2)s1,XTYLWBFIXJUWOY-UHFFFAOYSA-N
rxn:2:76322:116388,CC(=O)c1cc(C#CCSC(C)NC2CCN(c3cnsn3)CC2)cs1,NFZRJJCFHFHFLM-UHFFFAOYSA-N
rxn:2:110360:115754,CSCC(Nn1c(=O)[nH][nH]c1=O)c1ccc2c(c1)CCCS2,GHCORTRNLWYDKL-UHFFFAOYSA-N
rxn:2:78032:172035,CC(Nn1cncn1)c1csc(-c2ccc3[nH]ccc3c2)c1,RQAIMTAERZTIQH-UHFFFAOYSA-N
rxn:2:114301:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1nnc(C(C)C)s1,DURSQHVZWQEVLC-UHFFFAOYSA-N
rxn:2:131733:85686,CC(NCc1nc(=N)[nH][nH]1)c1csc(-c2cccs2)c1,IDCOXLJZJINGEZ-UHFFFAOYSA-N
rxn:2:108887:92488,CC(Nc1nc(=O)cn[nH]1)c1cc(-c2ccsc2)cs1,QUHNZGCYOIEPIJ-UHFFFAOYSA-N
rxn:2:76322:80746,CC(=O)c1cc(C2CC2CSC(C)NC2CCN(c3cnsn3)CC2)cs1,LPVXPKPHNCHBKD-UHFFFAOYSA-N
rxn:2:92749:113963,CC(Nc1nnn[nH]1)c1cc(-c2cc[nH]c2)cs1,JDXJYLLTXSCYRE-UHFFFAOYSA-N
rxn:2:114506:113963,CC(Nc1cc(=O)[nH][nH]1)c1cc(-c2cc[nH]c2)cs1,MWAIOUMNSHPXCA-UHFFFAOYSA-N
rxn:2:122468:169604,CC(NCCCCc1cscn1)c1ccc(-c2ccc3ncsc3c2)s1,RJBVLSSKQPRJJC-UHFFFAOYSA-N
rxn:2:124995:159258,CC(Nc1cc(-c2cccs2)n[nH]c1=O)c1ncc(-c2ccc3ncsc3c2)s1,QDRLRYFHAOQIRK-UHFFFAOYSA-N
rxn:2:110360:159258,CC(Nn1c(=O)[nH][nH]c1=O)c1ncc(-c2ccc3ncsc3c2)s1,ZIQORXJZTMTDJK-UHFFFAOYSA-N
rxn:2:114301:116388,CC(=O)c1cc(C#CCSC(C)NCCc2nnc(C(C)C)s2)cs1,CZKDXZYAZPIZFP-UHFFFAOYSA-N
rxn:2:124693:110041,CC(CNC(C)c1csc(-c2ccsc2)c1)c1nnn[nH]1,MTFBQTDJLBQIRR-UHFFFAOYSA-N
rxn:2:68496:171510,CCC(NCc1cc(-c2ccsc2)n[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,PYRVNCHDBXMDKL-UHFFFAOYSA-N
rxn:2:120516:172035,CC(Nc1c(N=O)c(=O)[nH]c(=O)n1C)c1csc(-c2ccc3[nH]ccc3c2)c1,UNRUOFPACYEZOY-UHFFFAOYSA-N
rxn:2:138385:159258,CC(NCc1cc2cnccc2[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,XTFHBIIFZVMILQ-UHFFFAOYSA-N
rxn:2:82208:170828,CC(NCc1cnc2ncccc2c1)c1ccc(-c2ccc3sccc3c2)s1,PRHGTSQMYIDHRJ-UHFFFAOYSA-N
rxn:2:123543:166234,CC(NCc1cn2ncsc2n1)c1cnc(-c2ccc3ncsc3c2)s1,UPGMNQLRUCVUBV-UHFFFAOYSA-N
rxn:2:77632:169777,Cc1nc2ccc(-c3ccc(C(C)NCc4cn(-c5nccs5)nn4)s3)cc2s1,AFTHCPIFJWXJCZ-UHFFFAOYSA-N
rxn:2:137794:165180,CC(Nc1cnn(-c2ccccn2)c1)c1ccc(-c2ccc3ncoc3c2)s1,BVVKUKYPKLTUFG-UHFFFAOYSA-N
rxn:2:96569:169604,CC(NCc1nnc(-c2ccccn2)s1)c1ccc(-c2ccc3ncsc3c2)s1,BQSNXNSRZBNWMC-UHFFFAOYSA-N
rxn:2:126101:171510,CCC(NCc1nnc(-c2cscn2)o1)c1ccc(-c2ccc3ncsc3c2)s1,DIOZETCXVFRZOE-UHFFFAOYSA-N
rxn:2:66015:159258,CSc1ncc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)cn1,XAGAEWRROCKPCZ-UHFFFAOYSA-N
rxn:2:88491:171510,CCC(Nc1nnc(-c2ccccn2)[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,OMCCAKTWQOUYCI-UHFFFAOYSA-N
rxn:2:76452:170828,CC(NCc1cnc2ncsc2c1)c1ccc(-c2ccc3sccc3c2)s1,UTJCJLVCEINUSU-UHFFFAOYSA-N
rxn:2:87202:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2cn[nH]c2)s1,JPJQENOVJFDKNT-UHFFFAOYSA-N
rxn:2:125845:169006,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ncc(-c2cccc(-c3ccccc3)c2)s1,NRGVYWCZVCVBAQ-UHFFFAOYSA-N
rxn:2:135961:171510,CCCc1n[nH]c(CCNC(CC)c2ccc(-c3ccc4ncsc4c3)s2)n1,JHKYECJHZBOKSM-UHFFFAOYSA-N
rxn:2:125845:150565,CC(=O)c1ccc(C#CCSC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,TUXCPWHRJMXDHA-UHFFFAOYSA-N
rxn:2:125845:79735,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1C,UCMPMWCYVXWCQO-UHFFFAOYSA-N
rxn:2:77632:171510,CCC(NCc1cn(-c2nccs2)nn1)c1ccc(-c2ccc3ncsc3c2)s1,DSEPODKYAWSWEJ-UHFFFAOYSA-N
rxn:2:114428:159258,Cc1ccnc(CCCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)c1,XLEBMYNCWRDGLL-UHFFFAOYSA-N
rxn:2:125845:138673,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2ncoc2c1,AAYOTNLCDOWNHX-UHFFFAOYSA-N
rxn:2:78032:135503,CC1CCC(Nn2cncn2)CS1,GRIYFAYNNZKJLX-UHFFFAOYSA-N
rxn:2:81212:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nnn[n-]1,NUQMKDOUFMUXEG-UHFFFAOYSA-N
rxn:2:132071:80746,CC(=O)c1cc(C2CC2CSC(C)NCCC2CC2c2cscn2)cs1,FKGDJTGWNFRFPT-UHFFFAOYSA-N
rxn:2:83428:68807,Cc1ccsc1-c1ccc(C(C)Nc2n[nH]c(=O)[nH]c2=O)s1,RHKKGRMGPMXLPC-UHFFFAOYSA-N
rxn:2:83428:172325,Cc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)[nH]c3=O)cs2)c2ccccc12,YITYYYXRLDFFOO-UHFFFAOYSA-N
rxn:2:104149:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCc1nc2c([nH]1)CCCC2,TVHJETRGSWWDFM-UHFFFAOYSA-N
rxn:2:91717:109025,Cc1csc(-c2cc(C(C)Nc3[nH]ncc3N=O)cs2)c1,PZARYIQKEAZWRL-UHFFFAOYSA-N
rxn:2:91717:84587,Cc1n[nH]cc1-c1csc(C(C)Nc2[nH]ncc2N=O)c1,GUIOCVKGZFUSNR-UHFFFAOYSA-N
rxn:2:66299:133432,CCn1cccc1-c1noc(CCNC(C)c2cc(-c3cc(OC)cs3)cs2)n1,VNHYFZXORYQVCI-UHFFFAOYSA-N
rxn:2:91717:113963,CC(Nc1[nH]ncc1N=O)c1cc(-c2cc[nH]c2)cs1,QMAKTOOKBBSOJQ-UHFFFAOYSA-N
rxn:2:91717:69998,CC(Nc1[nH]ncc1N=O)c1ccc(-c2ccoc2)cc1,BXQJKIIRPADVDQ-UHFFFAOYSA-N
rxn:2:91717:122855,CC(Nc1[nH]ncc1N=O)c1ccc(-c2cccs2)s1,XYFALMGFRSHHOW-UHFFFAOYSA-N
rxn:2:166916:74375,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1ccnc2ccsc12,ZSNJMFVVEYESBT-UHFFFAOYSA-N
rxn:2:91717:133432,COc1csc(-c2csc(C(C)Nc3[nH]ncc3N=O)c2)c1,ICTBDNAELLOTIE-UHFFFAOYSA-N
rxn:2:114506:108287,COc1ccsc1-c1ccc(C(C)Nc2cc(=O)[nH][nH]2)s1,VMDRYSNCVBEZKY-UHFFFAOYSA-N
rxn:2:75719:124690,CC(=O)c1sccc1C#CCSC(C)Nc1cnn(-c2cccs2)c1,QWTXQJDUSBGVSH-UHFFFAOYSA-N
rxn:2:117485:80746,CC(=O)c1cc(C2CC2CSC(C)NC2(c3nn[nH]n3)CCCC2)cs1,JLHLAVNJPLOZBW-UHFFFAOYSA-N
rxn:2:74284:124690,CC(=O)c1sccc1C#CCSC(C)Nn1ccnn1,GNKGQHIJSDNXMO-UHFFFAOYSA-N
rxn:2:128849:171510,CCC(NCCc1nc2cccnc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,QBVLSNZBVSIPAW-UHFFFAOYSA-N
rxn:2:97098:159258,CC(Nc1cnn(-c2ncccn2)c1)c1ncc(-c2ccc3ncsc3c2)s1,PVNLHQNVEVVNOS-UHFFFAOYSA-N
rxn:2:102347:156548,CC(NCc1nc(-c2cccs2)no1)c1ccc(-c2cccc3nsnc23)s1,YCJDJICVUYWIPG-UHFFFAOYSA-N
rxn:2:92660:169604,CSCc1ncc(CCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cn1,WMGFIWFWXBPINW-UHFFFAOYSA-N
rxn:2:81847:124690,CC(=O)c1sccc1C#CCSC(C)NC1CN(c2ncnc3ccsc23)C1,BKDZPLKDFRSQRQ-UHFFFAOYSA-N
rxn:2:114914:159258,Cc1cc(C)c2nc(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)cn2c1,BIIMEPZNXFLOKF-UHFFFAOYSA-N
rxn:2:113164:169604,CC(NCC#Cc1nccn1C)c1ccc(-c2ccc3ncsc3c2)s1,RMQXILYFDZFMCV-UHFFFAOYSA-N
rxn:2:101450:85300,c1ccc2c(c1)CC1(C2)CC(Nc2cnsn2)C1,KOZDHPFDCOGOMW-UHFFFAOYSA-N
rxn:2:118607:159258,CC(NCC#Cc1nccc2sccc12)c1ncc(-c2ccc3ncsc3c2)s1,ALNFYOIMAYSVBF-UHFFFAOYSA-N
rxn:2:79679:169604,CC(Nc1cc(-c2ncccn2)no1)c1ccc(-c2ccc3ncsc3c2)s1,TYEDXJFETRQQTG-UHFFFAOYSA-N
rxn:2:135704:159258,CCc1ccccc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,XBPTXLOLQFJQST-UHFFFAOYSA-N
rxn:2:100845:159258,CC(NCC#Cc1cccc2[nH]ncc12)c1ncc(-c2ccc3ncsc3c2)s1,UZNSEKPVFWUANT-UHFFFAOYSA-N
rxn:2:114506:70971,CSc1ncc(C)c(C(C)Nc2cc(=O)[nH][nH]2)n1,ZLPIEDDCNUUXAN-UHFFFAOYSA-N
rxn:2:105957:159258,COc1cncc2[nH]cc(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)c12,LFQYGRBPAQJSHP-UHFFFAOYSA-N
rxn:2:113389:169604,CC(NCc1ccc2ncsc2c1)c1ccc(-c2ccc3ncsc3c2)s1,ZBPHIVWKBCVUQT-UHFFFAOYSA-N
rxn:2:120324:159258,CCc1sc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)nc1C,VFHDQUUXFHVWHS-UHFFFAOYSA-N
rxn:2:83258:169604,CC(NCCCc1nccn1-c1ccncc1)c1ccc(-c2ccc3ncsc3c2)s1,LJUCVXJUQDKMQN-UHFFFAOYSA-N
rxn:2:122024:169604,CC(NCCc1nc2ccncc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,CQFIXXNORNJRGC-UHFFFAOYSA-N
rxn:2:66959:137856,CSCC[C@H](NC(C)SCCC#Cc1ccsc1C(C)=O)c1nn[nH]n1,MZBUYFSAIRTMIX-WUJWULDRSA-N
rxn:2:69604:159258,Cc1cccc2[nH]cc(CCCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)c12,JRRVNTNGYMOPKA-UHFFFAOYSA-N
rxn:2:71968:169604,CC(NCc1nc2cccnc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,PPCBESQCYPDMBY-UHFFFAOYSA-N
rxn:2:119796:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2cnc(-c3scnc3C)s2)s1,KHFUEDXXGACFLQ-UHFFFAOYSA-N
rxn:2:103946:169604,COc1ccc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nc1C1CC1,AHDKVLDIYSSPRO-UHFFFAOYSA-N
rxn:2:116288:137856,CC(=O)c1sccc1C#CCCSC(C)NC1(c2nc[nH]n2)CCCC1,OVULYBDERPJGOV-UHFFFAOYSA-N
rxn:2:117456:156548,CC(NCc1noc(-c2ccsc2)n1)c1ccc(-c2cccc3nsnc23)s1,DJBDDNJNFZQJRV-UHFFFAOYSA-N
rxn:2:138987:156548,CSc1ccccc1-c1noc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,YMWMIAGIQUDJOD-UHFFFAOYSA-N
rxn:2:115135:159258,CC(Nc1cc(-c2cn(C)cn2)no1)c1ncc(-c2ccc3ncsc3c2)s1,JYZFXYRDROVDFD-UHFFFAOYSA-N
rxn:2:156043:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)NCc2cn(-c3cc(C)c(C)cn3)nc2C(C)C)s1,IPQIINXRVWOSKB-UHFFFAOYSA-N
rxn:2:153702:168163,CCc1nn(-c2cnc(OC)c(C)c2)cc1CNC(C)c1ccc(-c2ncncc2C)s1,OTBQBGZIJCFDFY-UHFFFAOYSA-N
rxn:2:108915:169604,CSc1nc(C)c(CCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)s1,UBNYHCXWKRWBDS-UHFFFAOYSA-N
rxn:2:142150:159258,CSc1nccc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)n1,ZPQOBVIGGGAHOJ-UHFFFAOYSA-N
rxn:2:168654:124690,CC(=O)c1sccc1C#CCSC(C)N[C@@H]1CCN(c2cccc3cnccc23)C1,PAWKMOZNAJKUDN-BDPMCISCSA-N
rxn:2:132946:159258,CC(NCCCS(C)(=N)=O)c1ncc(-c2ccc3ncsc3c2)s1,PHKLVSKOKKVSNN-UHFFFAOYSA-N
rxn:2:111985:169604,CC(NCCCc1cc[nH]n1)c1ccc(-c2ccc3ncsc3c2)s1,JFWMXMBFDFVTNL-UHFFFAOYSA-N
rxn:2:87228:159258,CC(NCc1cc(C2CC2)n(C)n1)c1ncc(-c2ccc3ncsc3c2)s1,YNPDWHSUWJDLLD-UHFFFAOYSA-N
rxn:2:132971:169604,Cc1csc(-c2cc(NC(C)c3ccc(-c4ccc5ncsc5c4)s3)on2)n1,YBLNCZSPGLBINB-UHFFFAOYSA-N
rxn:2:109921:156548,COc1ccccc1-c1noc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,GPCPTDKTXHHZPC-UHFFFAOYSA-N
rxn:2:102834:166234,CC(NCc1cnc2ccsc2c1)c1cnc(-c2ccc3ncsc3c2)s1,RGGGLTTTYXOXQB-UHFFFAOYSA-N
rxn:2:69002:159258,CC(Nc1cc(-c2ccccn2)[nH]n1)c1ncc(-c2ccc3ncsc3c2)s1,VUROZOJITUKKEV-UHFFFAOYSA-N
rxn:2:121445:129163,CCS(=O)(=O)c1n[nH]c(NC(C)c2csc3ncccc23)n1,CGAOSUGIPACKDO-UHFFFAOYSA-N
rxn:2:115643:169604,CC(NCCCc1nc2ccccc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,HZFFVHQIHSRUSB-UHFFFAOYSA-N
rxn:2:159687:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3sc(C)cc23)CC1,QDCHRIBYGWLRHB-UHFFFAOYSA-N
rxn:2:78692:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2cc(C3CC3)ncn2)C1,PPDQAUAUYOEJJE-UHFFFAOYSA-N
rxn:2:108187:156548,CSc1ncc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)nn1,JKZAEEZITOJTTG-UHFFFAOYSA-N
rxn:2:123442:172676,Cc1cncc(CCCNC(C)c2cc3cc(-c4cccc5ncoc45)ccc3o2)c1C,HMFIYUKMNFDUCX-UHFFFAOYSA-N
rxn:2:123442:155530,Cc1cncc(CCCNC(C)c2ccc(-c3cccc4ncoc34)cn2)c1C,OMZVPOVBUGKZII-UHFFFAOYSA-N
rxn:2:123442:167649,Cc1cncc(CCCNC(C)c2ncc(-c3ccc4ncccc4c3)cn2)c1C,ZDDWTUFNAQNNFO-UHFFFAOYSA-N
rxn:2:123442:153150,Cc1cncc(CCCNC(C)c2cccc(-c3ccc4ncccc4c3)n2)c1C,IINXOUGQWVKFGZ-UHFFFAOYSA-N
rxn:2:123442:171602,Cc1cncc(CCCNC(C)c2ccc(-c3ccc4ncccc4c3)cc2)c1C,NRAGKCIFPQFBOJ-UHFFFAOYSA-N
rxn:2:123442:147290,Cc1cncc(CCCNC(C)c2cc3cc(-c4cnoc4C)ccc3o2)c1C,UDONMVOEAOSFHF-UHFFFAOYSA-N
rxn:2:123442:160027,Cc1cncc(CCCNC(C)c2cc(-c3ccc4n[nH]c(C)c4c3)ccn2)c1C,NVVVYTSDBMDVMU-UHFFFAOYSA-N
rxn:2:123442:170007,Cc1nc2ccc(-c3ccc(C(C)NCCCc4cncc(C)c4C)c(C)c3)cc2o1,UYXRNPQNLYPYIV-UHFFFAOYSA-N
rxn:2:123442:172882,Cc1cc(-c2ccc3cccnc3c2)ccc1C(C)NCCCc1cncc(C)c1C,GOBFMZJEYBEBJA-UHFFFAOYSA-N
rxn:2:123442:156178,Cc1cncc(CCCNC(C)c2cccc(-c3ccc4c(cnn4C)c3)n2)c1C,QRBNKKLTGOJABE-UHFFFAOYSA-N
rxn:2:123442:173220,Cc1cncc(CCCNC(C)c2cccc(-c3ccc(-c4ccncc4)cc3)n2)c1C,ASDOXWSTZXHIRU-UHFFFAOYSA-N
rxn:2:123442:142864,Cc1cncc(CCCNC(C)c2ccc(-c3ccc4nccnc4c3)cc2)c1C,ZFGNDOCUNDYHTF-UHFFFAOYSA-N
rxn:2:123442:155222,Cc1cncc(CCCNC(C)c2ccc(-c3ccc4n[nH]nc4c3)cn2)c1C,CAIDWBLMTBWLTI-UHFFFAOYSA-N
rxn:2:123442:172450,Cc1cncc(CCCNC(C)c2ccc(-c3cnc4ccccc4c3)cc2)c1C,QJBASVPPISROAN-UHFFFAOYSA-N
rxn:2:123442:170398,Cc1cncc(CCCNC(C)c2cccc(-c3cnc4ccccc4c3)c2)c1C,UELXPSKPLMBCLK-UHFFFAOYSA-N
rxn:2:123442:170961,Cc1ccc2ncc(-c3cccc(C(C)NCCCc4cncc(C)c4C)c3)cc2c1,RHWRGEPJHJEIHT-UHFFFAOYSA-N
rxn:2:123442:169125,Cc1nc2ccc(-c3ccc4oc(C(C)NCCCc5cncc(C)c5C)cc4c3)cc2o1,QLBJVMQOGZOKSG-UHFFFAOYSA-N
rxn:2:123442:171928,Cc1ccc(-c2ccc3oc(C(C)NCCCc4cncc(C)c4C)cc3c2)nc1,VTZUGFVHCVIFFZ-UHFFFAOYSA-N
rxn:2:125845:144159,O=c1[nH]nc(NC2CCc3c(-c4ccccc4)cccc32)[nH]c1=O,MFXLJXYMFQZQNG-UHFFFAOYSA-N
rxn:2:125845:171709,CCC(C)c1ccccc1-c1cccc2c1CCCC2Nc1n[nH]c(=O)c(=O)[nH]1,QPQBOKAQJAOAIO-UHFFFAOYSA-N
rxn:2:66471:156548,Cc1cnc(NC(C)c2ccc(-c3cccc4nsnc34)s2)c(=O)[nH]1,UVHKQQRVWAPDNJ-UHFFFAOYSA-N
rxn:2:118300:169604,COc1cccnc1CCCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,ZUKFEYZJNAVSLO-UHFFFAOYSA-N
rxn:2:109670:159258,Cc1sccc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,PYFXCQLREUUQJS-UHFFFAOYSA-N
rxn:2:120188:166234,CC(NCc1nc2cccnc2s1)c1cnc(-c2ccc3ncsc3c2)s1,CYWIRESIVDQWOZ-UHFFFAOYSA-N
rxn:2:128756:169604,CC(NCc1ccc2nscc2c1)c1ccc(-c2ccc3ncsc3c2)s1,JOBOXOKKIUBQBC-UHFFFAOYSA-N
rxn:2:121375:159258,Cc1nc[nH]c1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,ZFNQXOKVOOJQLR-UHFFFAOYSA-N
rxn:2:95283:159258,CC(NCCc1ncn2ccccc12)c1ncc(-c2ccc3ncsc3c2)s1,WSXZESYCOWDJOS-UHFFFAOYSA-N
rxn:2:80983:156548,Cc1cc(CCCCNC(C)c2ccc(-c3cccc4nsnc34)s2)cc(C)n1,BRSVRRAFBQYIIJ-UHFFFAOYSA-N
rxn:2:79771:166234,CC(Nc1cc(-c2ccco2)no1)c1cnc(-c2ccc3ncsc3c2)s1,CBPNCFNHYGODRA-UHFFFAOYSA-N
rxn:2:71886:159258,COc1cccc2[nH]cc(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)c12,AUBFXKDLSGKCLI-UHFFFAOYSA-N
rxn:2:137058:159258,CC(NCc1cc2ncccc2o1)c1ncc(-c2ccc3ncsc3c2)s1,OMWUFOVGZILMPZ-UHFFFAOYSA-N
rxn:2:87141:159258,Cc1nc(Cn2ccnc2NC(C)c2ncc(-c3ccc4ncsc4c3)s2)cs1,QPYKIXBJHPTBAW-UHFFFAOYSA-N
rxn:2:82050:68807,Cc1ccsc1-c1ccc(C(C)NCc2n[nH]c(=O)o2)s1,HLADLDCZRVOGSJ-UHFFFAOYSA-N
rxn:2:105689:159258,CC(Nc1ccn(-c2cccnn2)n1)c1ncc(-c2ccc3ncsc3c2)s1,KXTNRVVEKHWLMX-UHFFFAOYSA-N
rxn:2:127175:169604,CC(NCc1c[nH]c2ncccc12)c1ccc(-c2ccc3ncsc3c2)s1,SQQKEHYDRZXFMX-UHFFFAOYSA-N
rxn:2:130477:159258,CC(NCCCc1ccc[nH]1)c1ncc(-c2ccc3ncsc3c2)s1,AFPIIPOGIAQCSJ-UHFFFAOYSA-N
rxn:2:69039:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2nncs2)CC1,DBIBUEHCKIZZKD-UHFFFAOYSA-N
rxn:2:102834:169604,CC(NCc1cnc2ccsc2c1)c1ccc(-c2ccc3ncsc3c2)s1,YVPWREODCYAHTC-UHFFFAOYSA-N
rxn:2:114358:159691,CC(Nc1ccn(-c2nccs2)n1)c1cnc(-c2ccc3ncsc3c2)cn1,JZCHLQBVXCXBCP-UHFFFAOYSA-N
rxn:2:81156:169604,CCN(CC)c1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)no1,BJJBJOVRFRBYEW-UHFFFAOYSA-N
rxn:2:88116:169604,Cc1csc2nnc(CCCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)n12,MNUVZDMNZDJEMB-UHFFFAOYSA-N
rxn:2:119796:80746,CC(=O)c1cc(C2CC2CSC(C)NCc2cnc(-c3scnc3C)s2)cs1,MOEKZKRHWONDHC-UHFFFAOYSA-N
rxn:2:102503:159258,Cc1nc(CCCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)[nH]c1-c1cccs1,UVENXKLNQAUHDU-UHFFFAOYSA-N
rxn:2:159956:166336,CCc1nn(-c2cc(C)nc(OC)c2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,NCWVQXXFFPPMAZ-UHFFFAOYSA-N
rxn:2:124590:159258,CC(NCc1cc(CC2CC2)on1)c1ncc(-c2ccc3ncsc3c2)s1,QYSVVWQTIRUBOI-UHFFFAOYSA-N
rxn:2:93632:159258,CC(NCc1nc2c(s1)CSCC2)c1ncc(-c2ccc3ncsc3c2)s1,CVKPJZILVYPEBM-UHFFFAOYSA-N
rxn:2:124934:169604,Cc1ccnc2nc(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)[nH]c12,YHSCACKOALOSNM-UHFFFAOYSA-N
rxn:2:98941:159258,CC(NCC1CCc2scnc2C1)c1ncc(-c2ccc3ncsc3c2)s1,IAVCSVUNUYUHAZ-UHFFFAOYSA-N
rxn:2:124693:92488,CC(CNC(C)c1cc(-c2ccsc2)cs1)c1nnn[nH]1,ZCHADKJPAADULA-UHFFFAOYSA-N
rxn:2:77717:146900,CSCCCCNC(C)SCC#Cc1ccc2c(c1)C(=O)CCC2,ZWZQARACDAEIMS-UHFFFAOYSA-N
rxn:2:121445:85686,CCS(=O)(=O)c1n[nH]c(NC(C)c2csc(-c3cccs3)c2)n1,VMYJBCDXILTRAS-UHFFFAOYSA-N
rxn:2:139209:133432,COc1csc(-c2csc(C(C)Nc3n[nH]c(=O)[nH]3)c2)c1,GVTFVSIUVMXALO-UHFFFAOYSA-N
rxn:2:108529:92488,CC(Nc1nc2cnncc2[nH]1)c1cc(-c2ccsc2)cs1,MPPJMMSAOMSSHK-UHFFFAOYSA-N
rxn:2:92749:108313,CC(=O)c1sccc1CCCSC(C)Nc1nnn[nH]1,XRVQZJATDRXEOE-UHFFFAOYSA-N
rxn:2:110360:161296,O=c1[nH][nH]c(=O)n1NC1CCCc2c1ccc1[nH]ccc21,HMPIZRYCLFLXFL-UHFFFAOYSA-N
rxn:2:166916:152237,Cc1cc(S(C)(=O)=O)ccc1-c1cc(C(C)Nc2c(N=O)c(=O)[nH]c3ncnn23)cs1,YNXZMNGEUJQBKZ-UHFFFAOYSA-N
rxn:2:93644:124690,CC(=O)c1sccc1C#CCSC(C)Nc1cn[nH]n1,KVHIJLZKNCZQGI-UHFFFAOYSA-N
rxn:2:149099:80746,CC(=O)c1cc(C2CC2CSC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)cs1,NIYMBXLHJQEASJ-UHFFFAOYSA-N
rxn:2:130401:113963,CSCCC(NC(C)c1cc(-c2cc[nH]c2)cs1)c1ncno1,NDDJHQNQMGXRHX-UHFFFAOYSA-N
rxn:2:110360:137856,CC(=O)c1sccc1C#CCCSC(C)Nn1c(=O)[nH][nH]c1=O,GZIRVAQULBRXRQ-UHFFFAOYSA-N
rxn:2:110360:80746,CC(=O)c1cc(C2CC2CSC(C)Nn2c(=O)[nH][nH]c2=O)cs1,VFMSBAXILDYLEE-UHFFFAOYSA-N
rxn:2:110360:136237,Cc1c[nH]c2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)cc12,JZEAUZZOZQVDIJ-UHFFFAOYSA-N
rxn:2:121445:137856,CCS(=O)(=O)c1n[nH]c(NC(C)SCCC#Cc2ccsc2C(C)=O)n1,NPVZIJRNQYDHJT-UHFFFAOYSA-N
rxn:2:131907:65814,Cc1ccc(-c2cccc(C(C)Nc3ncc(=O)[nH]n3)c2)s1,JJSLUISMGMPMPB-UHFFFAOYSA-N
rxn:2:139209:68807,Cc1ccsc1-c1ccc(C(C)Nc2n[nH]c(=O)[nH]2)s1,AGPCLRKFCMOHFF-UHFFFAOYSA-N
rxn:2:125845:172841,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccc3sccc3c2)cs1,XLOAJCXTXZWVEW-UHFFFAOYSA-N
rxn:2:111568:109025,Cc1csc(-c2cc(C(C)Nc3nc(S(C)(=O)=O)n[nH]3)cs2)c1,SFLKACDRBUTTNA-UHFFFAOYSA-N
rxn:2:77440:161296,c1cc2c3c(ccc2[nH]1)C(Nc1cnon1)CCC3,XKIJZVRLAHPJPS-UHFFFAOYSA-N
rxn:2:68809:137856,CC(=O)c1sccc1C#CCCSC(C)NC1(c2nnn[nH]2)CC1,GDALFZJBVHPCTR-UHFFFAOYSA-N
rxn:2:120537:169604,CSc1ccc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cn1,VHNJUDXJYUUQBT-UHFFFAOYSA-N
rxn:2:111934:84519,CC(=O)c1ccc(C#CCCSC(C)NC2(c3cn[nH]c3)CC2)s1,PQSIFTJQFYTXFO-UHFFFAOYSA-N
rxn:2:120537:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)NCc2ccc(SC)nc2)s1,HFOPGJLBXWRVTB-UHFFFAOYSA-N
rxn:2:128153:150743,Cc1csc(-c2ccnc(C(C)NCc3onc4ncoc34)c2)c1,YCCMLVGKHDIZHV-UHFFFAOYSA-N
rxn:2:114385:166574,CC(NCc1cc2cnccc2s1)c1ncc(-c2ccc3nccnc3c2)s1,SWJRNQBQGTVYQR-UHFFFAOYSA-N
rxn:2:126101:170968,CC(NCc1nnc(-c2cscn2)o1)c1ccc(-c2cnc3ccccc3c2)s1,CHYMJJSXAYWXNE-UHFFFAOYSA-N
rxn:2:90589:159258,CC(NCCc1nc2c(s1)CCCCC2)c1ncc(-c2ccc3ncsc3c2)s1,ZNBQCFDFURSFNI-UHFFFAOYSA-N
rxn:2:104344:166336,CCc1nn(CC)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,DFWIEDYOMVSSAV-UHFFFAOYSA-N
rxn:2:103685:156548,CC(NCCSc1ncccn1)c1ccc(-c2cccc3nsnc23)s1,VFCBVLBYCXDOPI-UHFFFAOYSA-N
rxn:2:136234:165180,CC(Nc1cnc(-c2ccco2)nc1)c1ccc(-c2ccc3ncoc3c2)s1,IBPRSDIIRMVTLJ-UHFFFAOYSA-N
rxn:2:134303:159258,CC(NCc1nc2c(o1)CCCC2)c1ncc(-c2ccc3ncsc3c2)s1,IBQKGCSWXYNSBI-UHFFFAOYSA-N
rxn:2:98921:169604,CC(NC(C)c1ccc(-c2ccc3ncsc3c2)s1)c1cnc2[nH]ccc2c1,LIUVWETYDWTCFK-UHFFFAOYSA-N
rxn:2:81711:165180,CC(NCc1ccc2scnc2c1)c1ccc(-c2ccc3ncoc3c2)s1,UGAFGXBRGUMOMS-UHFFFAOYSA-N
rxn:2:79979:169604,CC(NCc1ccc2[nH]ncc2n1)c1ccc(-c2ccc3ncsc3c2)s1,DNGQRRYHQYFMPM-UHFFFAOYSA-N
rxn:2:86476:74375,CCCCS(=O)(=O)c1n[nH]c(NC(C)c2ccnc3ccsc23)n1,URYKHIRRTCUDPU-UHFFFAOYSA-N
rxn:2:86229:165180,Cc1cnccc1CCCNC(C)c1ccc(-c2ccc3ncoc3c2)s1,BVLKEUJIECTBCN-UHFFFAOYSA-N
rxn:2:125845:135955,COc1ncc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2cc[nH]c12,NHCAWMCIWUXLRI-UHFFFAOYSA-N
rxn:2:125845:81021,CCc1ccc2c(c1)C(Nc1n[nH]c(=O)c(=O)[nH]1)CCC2,QGVYHVBFVQGPMR-UHFFFAOYSA-N
rxn:2:68300:159258,CC(NCc1nnn(C2CCCC2)n1)c1ncc(-c2ccc3ncsc3c2)s1,VAYGJSGVXSQHPH-UHFFFAOYSA-N
rxn:2:91447:169604,CC(NCCCCN1CCC1)c1ccc(-c2ccc3ncsc3c2)s1,JFXLGQVLCIOENH-UHFFFAOYSA-N
rxn:2:72207:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3ccsc23)C1,SPUUVFMUXXJMLC-UHFFFAOYSA-N
rxn:2:157019:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2cc3[nH]c(C)nc3cc2c(=O)[nH]1,CRMZDSFBNDZIMC-UHFFFAOYSA-N
rxn:2:131133:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CCN(c2ncnc3ccsc23)C1,HDRMZDQFQKJXBN-UHFFFAOYSA-N
rxn:2:123442:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCc1cncc(C)c1C,JMHSILMXRYYXNH-UHFFFAOYSA-N
rxn:2:100640:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1ccc2ncsc2n1,YFWQVVGMWKUMAP-UHFFFAOYSA-N
rxn:2:159507:124690,CC(=O)c1sccc1C#CCSC(C)Nc1nc2[nH]c(-c3ccccc3)cc2c(=O)[nH]1,ADYHMWFOANBYTQ-UHFFFAOYSA-N
rxn:2:79679:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1cc(-c2ncccn2)no1,RQPMOVXHTBSVFH-UHFFFAOYSA-N
rxn:2:122648:137856,CCC1(CNC(C)SCCC#Cc2ccsc2C(C)=O)N=N1,GGWWUPRISPPHGS-UHFFFAOYSA-N
rxn:2:132971:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1cc(-c2nc(C)cs2)no1,MNDSBSBKTYRAFH-UHFFFAOYSA-N
rxn:2:127026:137856,CC(=O)c1sccc1C#CCCSC(C)NCCC#Cc1sccc1C,WBJJPFSXPVSILL-UHFFFAOYSA-N
rxn:2:127026:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)NCCC#Cc2sccc2C)s1,IRMAKHLKEBKGEI-UHFFFAOYSA-N
rxn:2:114027:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2[nH]ccc2s1,LMWYTJUKGKINKU-UHFFFAOYSA-N
rxn:2:110853:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1cnc2sc(C)nn12,HONASGVWQKVMDO-UHFFFAOYSA-N
rxn:2:114027:165358,CC(NCc1cc2[nH]ccc2s1)SCC#Cc1ccc2c(c1)C(=O)CC2,AGHRIYBORDMFEM-UHFFFAOYSA-N
rxn:2:114027:146900,CC(NCc1cc2[nH]ccc2s1)SCC#Cc1ccc2c(c1)C(=O)CCC2,TXQMGCNIWGRAFE-UHFFFAOYSA-N
rxn:2:101450:96812,CC(=O)c1cc(CCCSC(C)Nc2cnsn2)cs1,MMNRMCOVBLJPOM-UHFFFAOYSA-N
rxn:2:86846:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)Nc2cc(-c3nc(C)cs3)[nH]n2)s1,RDHWVMIVTUWZFN-UHFFFAOYSA-N
rxn:2:78032:116388,CC(=O)c1cc(C#CCSC(C)Nn2cncn2)cs1,ZYKNUNMIWICYBL-UHFFFAOYSA-N
rxn:2:95897:133432,COc1csc(-c2csc(C(C)NCCC(C)c3nc4ccc(C)cn4n3)c2)c1,ALQOIYIZUCHAMG-UHFFFAOYSA-N
rxn:2:101450:133871,CSCC(Nc1cnsn1)c1ccc2c(c1)CCC2,SYHBCTZOZAXMQW-UHFFFAOYSA-N
rxn:2:108829:156548,Cc1cscc1C#CCCNC(C)c1ccc(-c2cccc3nsnc23)s1,VQOONORYCXLYIX-UHFFFAOYSA-N
rxn:2:115582:169604,CC(NCC#Cc1ccccn1)c1ccc(-c2ccc3ncsc3c2)s1,JUVFDMMGLRJYOX-UHFFFAOYSA-N
rxn:2:88821:156548,Cc1sccc1C#CCCNC(C)c1ccc(-c2cccc3nsnc23)s1,DBLNEKARVCGJBZ-UHFFFAOYSA-N
rxn:2:134356:169604,CC(Nc1cc(-c2ccc[nH]2)no1)c1ccc(-c2ccc3ncsc3c2)s1,DJYIJRNIKFSDKB-UHFFFAOYSA-N
rxn:2:72200:171510,CCC(NCCCc1nnc[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,ASYPOLPAKSCTSD-UHFFFAOYSA-N
rxn:2:81794:169604,CCCc1ncc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)[nH]1,NOQPMXUUKHENNW-UHFFFAOYSA-N
rxn:2:125845:82725,CCCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2,MLWQXDBIXSGSEL-UHFFFAOYSA-N
rxn:2:125845:85716,CCN1CCCc2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc21,WIKJCZUFYITJPS-UHFFFAOYSA-N
rxn:2:125845:99632,CC(CCCc1ccc2c(c1)CCCC2)Nc1n[nH]c(=O)c(=O)[nH]1,ZQDWZMQWKOOCPW-UHFFFAOYSA-N
rxn:2:125845:161103,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)Cc1ccccc1-2,MSQYKKALYLKJRC-UHFFFAOYSA-N
rxn:2:125845:74026,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC2(C)C,HLCPINLQJAASND-UHFFFAOYSA-N
rxn:2:125845:76633,Cc1cc(C)c(CCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,AJJNQSOIIYNARZ-UHFFFAOYSA-N
rxn:2:125845:141864,CCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2,YEWFSUPFCGLSDY-UHFFFAOYSA-N
rxn:2:125845:162819,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c3c(cccc13)CC2,FLRLFKCGCTXVRL-UHFFFAOYSA-N
rxn:2:125845:142305,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C#Cc2ccccc2)c1,XDGNYDMEYQPAJD-UHFFFAOYSA-N
rxn:2:125845:119786,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCO2,FNMGPLARLWYOIN-UHFFFAOYSA-N
rxn:2:125845:113483,CCCC(COc1ccc2c(c1)CCC2)Nc1n[nH]c(=O)c(=O)[nH]1,SOVRZLVSRMTPCH-UHFFFAOYSA-N
rxn:2:125845:133888,CC(CC1OCCc2ccccc21)Nc1n[nH]c(=O)c(=O)[nH]1,HEKHTAOTTLYPED-UHFFFAOYSA-N
rxn:2:125845:89368,CCC(CCc1ccc2c(c1)CCCC2)Nc1n[nH]c(=O)c(=O)[nH]1,FZVUOJRTCWHFPE-UHFFFAOYSA-N
rxn:2:125845:124285,Cc1ccccc1CCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,JWKZPTVRPYPRSY-UHFFFAOYSA-N
rxn:2:125845:134526,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2c([nH]c1=O)CCC2,GQHHZYCOVQRVNN-UHFFFAOYSA-N
rxn:2:77440:67083,c1ccc(CC2CC(Nc3cnon3)C2)cc1,HBAMZMHEFLNRGN-UHFFFAOYSA-N
rxn:2:125845:101971,CC1CCCc2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc21,HAQSOHUWQLMANB-UHFFFAOYSA-N
rxn:2:125845:76382,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)C(C)(C)CCC2,BMUHWLOXKRTVSD-UHFFFAOYSA-N
rxn:2:125845:134368,CC(CC1CCCc2ccccc21)Nc1n[nH]c(=O)c(=O)[nH]1,RXCPSGIYJDWYCP-UHFFFAOYSA-N
rxn:2:125845:152446,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(C#Cc2ccccc2)cc1,DWZHDPAJVJIODY-UHFFFAOYSA-N
rxn:2:161029:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)Nc2cn(-c3cncc(C(C)C)c3)nc2C2CC2)s1,HDCSHLKVKNOKJT-UHFFFAOYSA-N
rxn:2:69443:133432,COc1csc(-c2csc(C(C)Nn3nnnc3[S-])c2)c1,WAZINBGMHPWCMI-UHFFFAOYSA-M
rxn:2:91909:159258,Cc1cscc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,SSSCMKYUPJFJJR-UHFFFAOYSA-N
rxn:2:119639:159258,CC(NCCC1C(c2cscn2)C1(F)F)c1ncc(-c2ccc3ncsc3c2)s1,HJTLIDYSPUWKTH-UHFFFAOYSA-N
rxn:2:103946:159258,COc1ccc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)nc1C1CC1,YPEKMCBANYQCRJ-UHFFFAOYSA-N
rxn:2:118175:111069,CC(=O)c1cc(C#CCCSC(C)NCCc2sc(C)nc2C)cs1,FCVNBYKDMZGRMB-UHFFFAOYSA-N
rxn:2:120537:159258,CSc1ccc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)cn1,ONJWTKBFAUOJGS-UHFFFAOYSA-N
rxn:2:123387:169604,CC(NCc1ccn(C2CC2)n1)c1ccc(-c2ccc3ncsc3c2)s1,ZUCSRFNPLYEYLO-UHFFFAOYSA-N
rxn:2:113389:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1ccc2ncsc2c1,HRHZOLPJPORXMX-UHFFFAOYSA-N
rxn:2:76095:159258,CCCCSc1c[nH]nc1NC(C)c1ncc(-c2ccc3ncsc3c2)s1,ZMOGWVJEISNIDH-UHFFFAOYSA-N
rxn:2:96738:169604,CCc1nc(C)cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,VTDYQFLRXCRLTK-UHFFFAOYSA-N
rxn:2:75416:169604,CC(Nc1ccn(-c2ncccn2)n1)c1ccc(-c2ccc3ncsc3c2)s1,UCPCZXHNHBAONZ-UHFFFAOYSA-N
rxn:2:81728:124690,CC(=O)c1sccc1C#CCSC(C)NCCCc1ccc2ncsc2c1,UERQKORMXFWIOT-UHFFFAOYSA-N
rxn:2:115135:166234,CC(Nc1cc(-c2cn(C)cn2)no1)c1cnc(-c2ccc3ncsc3c2)s1,UTPYWASNAWXPAD-UHFFFAOYSA-N
rxn:2:101919:159258,CC(Nc1cc(-c2cnccn2)no1)c1ncc(-c2ccc3ncsc3c2)s1,NUADCUSMJDBLLW-UHFFFAOYSA-N
rxn:2:86741:159258,Cc1ccc2[nH]c(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)nc2c1,KEAQGTLSKACZDT-UHFFFAOYSA-N
rxn:2:67607:96812,CC(=O)c1cc(CCCSC(C)Nc2ncsn2)cs1,GWWJUCRUVIIJQL-UHFFFAOYSA-N
rxn:2:100640:171510,CCC(NCc1ccc2ncsc2n1)c1ccc(-c2ccc3ncsc3c2)s1,MJMCHTPTLHVXSL-UHFFFAOYSA-N
rxn:2:124421:169604,Cc1ccc2nc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)cn2c1,FBPCXJNPAOTRBU-UHFFFAOYSA-N
rxn:2:135087:169604,CC(NCc1cnc(C2CC2)cn1)c1ccc(-c2ccc3ncsc3c2)s1,FYBXWWNFTUZQHY-UHFFFAOYSA-N
rxn:2:109175:169604,CCSCC#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,QJWMHPQVLPMDPF-UHFFFAOYSA-N
rxn:2:117485:146900,CC(NC1(c2nn[nH]n2)CCCC1)SCC#Cc1ccc2c(c1)C(=O)CCC2,XNMVTBFVOVNAIR-UHFFFAOYSA-N
rxn:2:148493:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)Nc2cn(-c3ccnc(C)c3)nc2C2CC2)s1,VSZDLZKRPXSQBY-UHFFFAOYSA-N
rxn:2:120472:159258,Cc1cnccc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,ASBJXXRVDSEHRK-UHFFFAOYSA-N
rxn:2:131024:169604,CC(CNC(C)c1ccc(-c2ccc3ncsc3c2)s1)c1nc(-c2cccnc2)c[nH]1,WUCSQMQSBPMGGG-UHFFFAOYSA-N
rxn:2:121375:169604,Cc1nc[nH]c1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,XYWUOXSZBDTFBE-UHFFFAOYSA-N
rxn:2:129062:159258,CC(Nc1cnc2cc(C3CC3)nn2c1)c1ncc(-c2ccc3ncsc3c2)s1,KYHRJWJCQMKWGK-UHFFFAOYSA-N
rxn:2:77440:85300,c1ccc2c(c1)CC1(C2)CC(Nc2cnon2)C1,TWCWKHUCWAUTHP-UHFFFAOYSA-N
rxn:2:125772:124690,CC(=O)c1sccc1C#CCSC(C)NC1CC(c2ccc3ncsc3c2)C1,PMCJIDVSWLCVOP-UHFFFAOYSA-N
rxn:2:127741:169604,CCCc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nn1CC,HLOIBTOHHLADJD-UHFFFAOYSA-N
rxn:2:95948:171510,CCC(NCCc1nc[nH]c1C1CC1)c1ccc(-c2ccc3ncsc3c2)s1,OFWHLYOFKIECET-UHFFFAOYSA-N
rxn:2:121944:113963,CCOc1nc(NC(C)c2cc(-c3cc[nH]c3)cs2)n[nH]1,YGDQMWMLHUBQMP-UHFFFAOYSA-N
rxn:2:97686:169604,CC(Nc1cc(-c2ccccn2)no1)c1ccc(-c2ccc3ncsc3c2)s1,LWJLDFXPSBJCTJ-UHFFFAOYSA-N
rxn:2:80952:169604,Cc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nc(N(C)C)n1,JAKISQKDTKSZKZ-UHFFFAOYSA-N
rxn:2:104668:159258,Cc1ccncc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,PPDIIUQJRRXRBE-UHFFFAOYSA-N
rxn:2:133597:169604,Cc1csc(C#CCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,LNLBFEMRXMZZDS-UHFFFAOYSA-N
rxn:2:151946:124273,CC(Nc1cc2nsnc2c2nsnc12)c1ccc(-c2cnsc2)s1,RGYONOYVQJYRIH-UHFFFAOYSA-N
rxn:2:110342:137856,CC(=O)c1sccc1C#CCCSC(C)N[C@@H]1CCN(c2ccncn2)C1,ATBZMMLLOJXARD-UHUGOGIASA-N
rxn:2:95645:116388,CC(=O)c1cc(C#CCSC(C)NCCc2nc3c([nH]2)CCCC3)cs1,JJDUFVQJCMTHOF-UHFFFAOYSA-N
rxn:2:96388:156548,CC(NCCC#Cc1nccs1)c1ccc(-c2cccc3nsnc23)s1,QFOIWXUPHLBEHP-UHFFFAOYSA-N
rxn:2:72913:169604,CC(NCC#Cc1ncccn1)c1ccc(-c2ccc3ncsc3c2)s1,FTCGVJHQPGEGTH-UHFFFAOYSA-N
rxn:2:125751:169604,CC(NCC#Cc1cscn1)c1ccc(-c2ccc3ncsc3c2)s1,WJKQFFONEBSNQD-UHFFFAOYSA-N
rxn:2:70533:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CC1c1ccc2ncsc2c1,MJQHUDVODSNOIG-UHFFFAOYSA-N
rxn:2:109480:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CC1c1ccnc2[nH]ccc12,YGHZKWLTTCYKRX-UHFFFAOYSA-N
rxn:2:91186:169604,CC(NCc1cc(C2CC2)ncn1)c1ccc(-c2ccc3ncsc3c2)s1,FAVFCRJHDCQDBN-UHFFFAOYSA-N
rxn:1:45646:6187,OC1(c2cn(Cc3cc4cc(I)ccc4nc3Cl)nn2)CCSC1,SYPSLAIMUAOHJE-UHFFFAOYSA-N
rxn:1:62588:22681,Cc1nn(-c2cncc(-c3cn(C4CCCC4I)nn3)c2)c(I)c1I,WWDFIDHVILHXEK-UHFFFAOYSA-N
rxn:1:61784:12172,NC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCSC1,YGMADYAHVWEGTJ-UHFFFAOYSA-N
rxn:1:60213:22738,FC1CCC1n1cc(-c2cncc(-n3nc(C4CC4)cc3I)c2)nn1,HQWUQEJJPGXNEG-UHFFFAOYSA-N
rxn:1:49433:22693,CCc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(Cl)c1I,JYBJKVSSYIPYPT-UHFFFAOYSA-N
rxn:1:49432:22701,CCc1nn(-c2cncc(-c3cn(C4(CI)CCNC4)nn3)c2)c(I)c1I,ACBRDIPZSMCRIU-UHFFFAOYSA-N
rxn:1:49433:22689,CCc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(N)c1I,MWTUXPBBFGKEAP-UHFFFAOYSA-N
rxn:1:61370:22834,O=CCn1cc(-c2cncc(-n3nc(C4CCCC4)c(I)c3Cl)c2)nn1,BAYAKISZQBBBKS-UHFFFAOYSA-N
rxn:1:49433:22681,Cc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(I)c1I,ZFYOPXUHMIZRPZ-UHFFFAOYSA-N
rxn:1:49433:22883,FC(F)c1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(I)c1I,KFYWOEKNWFVOFU-UHFFFAOYSA-N
rxn:1:50008:6187,OC1(c2cn(CC3C(c4ccnc(Cl)c4Cl)C3(F)F)nn2)CCSC1,PZIHEBZWKOYTEJ-UHFFFAOYSA-N
rxn:1:49433:22862,CCCc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(I)c1I,YFTSZBGHZCUYSX-UHFFFAOYSA-N
rxn:1:65653:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(Cl)c(F)c3)nn2)C1,FMLBKNWYQSJLNN-UHFFFAOYSA-N
rxn:1:43756:28397,NC(CC1CCCC1)c1cn(-c2ccc(I)cc2F)nn1,CPLCOENSYYLDEI-UHFFFAOYSA-N
rxn:1:44511:22802,CC(C)Cc1nn(-c2cncc(-c3cn(CC(O)CCl)nn3)c2)c(I)c1I,RDUHIYYJKZMFIJ-UHFFFAOYSA-N
rxn:1:41907:2124,CC(C)C(CN)c1cn(-c2ccc(I)cc2Cl)nn1,AHSSPITWAMMVAK-UHFFFAOYSA-N
rxn:1:57810:39921,Cc1cc(CCCn2cc(-c3ccc(I)nn3)nn2)c(Cl)cc1N,KCKKJLIKKAMPKS-UHFFFAOYSA-N
rxn:1:43719:31786,NC(CCO)c1cn(-c2ccc(Cl)c(I)c2)nn1,FZNVNGBQNVBTKL-UHFFFAOYSA-N
rxn:1:41918:39850,NC(c1cn(-c2ccc(Cl)cc2I)nn1)c1ccco1,IKWCJOMEGWBYEV-UHFFFAOYSA-N
rxn:1:50325:30489,Cn1ncc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1C1CC1,GIJYVCIGPYRVKT-UHFFFAOYSA-N
rxn:1:50325:32263,NNC(=O)c1ccc(C2C(Cn3cc(-c4c(C(N)=O)cnc5[nH]ccc45)nn3)C2(F)F)s1,IMVIDSQCECRNJY-UHFFFAOYSA-N
rxn:1:61784:3933,C[C@@](O)(c1cn(-c2ccc3[nH]nc(I)c3c2)nn1)c1nccs1,QAGIWRJAEZIYKY-CQSZACIVSA-N
rxn:1:61784:6953,NC(=O)c1cc(-c2ccncc2)nn1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,XNSYXJPNUNUOAZ-UHFFFAOYSA-N
rxn:1:61784:3837,COC(=O)C1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCOCC1,ZCEBPJRFQFQLEG-UHFFFAOYSA-N
rxn:1:61784:22265,CC(C)Cc1cnoc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,INFQWWFLNIAVSX-UHFFFAOYSA-N
rxn:1:61784:2874,CC(C)(c1ccc(O)cc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KYYUKZYISADVFP-UHFFFAOYSA-N
rxn:1:61784:890,O=c1oc2cccnc2n1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,VWWGCHBEBMBGKL-UHFFFAOYSA-N
rxn:1:61784:31919,Cc1c[nH]c(=O)c(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,FBJHDTGFWJWDMW-UHFFFAOYSA-N
rxn:1:62565:1394,OC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CSC1,BANHEEBHLXJKPC-UHFFFAOYSA-N
rxn:1:62565:270,Ic1ccccc1Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,JNOFWGZJXXHISL-UHFFFAOYSA-N
rxn:1:62565:173,Nc1ccc(-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(Cl)c1Cl,GJGCTTVVVYCUAN-UHFFFAOYSA-N
rxn:1:62565:165,OCCc1ccc(-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)cc1,MLWKEZXQVMJTAU-UHFFFAOYSA-N
rxn:1:62565:1398,CCC(O)(C=CCl)c1cn(-c2ccnc3[nH]cc(I)c23)nn1,DZWALGSQZGJODM-UHFFFAOYSA-N
rxn:1:62565:1311,O=CC1(CCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCOCC1,DNIHOVPMVXGNPW-UHFFFAOYSA-N
rxn:1:50325:2598,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccccc4S)nn3)C2(F)F)s1,DDQIQPSNZAORTH-UHFFFAOYSA-N
rxn:1:49432:2582,FCC1(c2cn(C3(CI)CCNC3)nn2)CC1,GMJQQCLINGBLOX-UHFFFAOYSA-N
rxn:1:62565:1826,CCc1cc(N)ncc1-c1cn(-c2ccnc3[nH]cc(I)c23)nn1,CBGMFTLWGSISPP-UHFFFAOYSA-N
rxn:1:49432:3122,FC(F)C1(c2cn(C3(CI)CCNC3)nn2)CC1,BCPRAPDSFHCXJC-UHFFFAOYSA-N
rxn:1:55769:1923,NNC(=O)c1ccc(C2CC2Cn2cc(Cc3c[nH]c4ncsc34)nn2)s1,OASMNQILPUPYFX-UHFFFAOYSA-N
rxn:1:52409:2598,NC(=S)c1cccc(C2CC2CCn2cc(-c3ccccc3S)nn2)c1,ZQIZWOWZCADPRX-UHFFFAOYSA-N
rxn:1:62565:19093,Ic1cccc(Cn2nccc2-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)c1,GUHWWDMKWOLKAX-UHFFFAOYSA-N
rxn:1:55769:37714,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(Cl)ccnc3N)nn2)s1,FQGYXKTYSOQGDB-UHFFFAOYSA-N
rxn:1:50325:32469,NNC(=O)c1ccc(C2C(Cn3cc(-c4c(C=O)cnc5[nH]ccc45)nn3)C2(F)F)s1,WFKYAGKICMAMDZ-UHFFFAOYSA-N
rxn:1:57772:23567,N#Cc1ccc(CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,KBBBAQUEWIKOHU-UHFFFAOYSA-N
rxn:1:50325:20529,NNC(=O)c1ccc(C2C(Cn3cc(-c4cc(Cl)cnc4N)nn3)C2(F)F)s1,OSNGLHYXRQGVNY-UHFFFAOYSA-N
rxn:1:50325:37714,NNC(=O)c1ccc(C2C(Cn3cc(-c4c(Cl)ccnc4N)nn3)C2(F)F)s1,WEUSYLHWZNEJGI-UHFFFAOYSA-N
rxn:1:61784:39505,CCCCC(O)(CCl)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,DPNDEGWWCIKJJO-UHFFFAOYSA-N
rxn:1:61784:341,Ic1n[nH]c2ccc(-n3cc(Cc4ccsc4)nn3)cc12,FHJNRXORTOEPPP-UHFFFAOYSA-N
rxn:1:41562:6341,O=C(Cl)OC1(c2cn(CC=Cc3cc(F)ncc3Cl)nn2)CCSC1,JIACBRWBIZGZLH-UHFFFAOYSA-N
rxn:1:60071:6350,Cc1cc(-n2cc(C3(OC(=O)Cl)CCC3)nn2)cc(C)c1I,HWCGQIHXTSJIPJ-UHFFFAOYSA-N
rxn:1:55769:20529,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(Cl)cnc3N)nn2)s1,IVDXWEXMHONMCG-UHFFFAOYSA-N
rxn:1:55769:23454,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(Cl)ncc4c3CCCCCC4)nn2)s1,RWWRXFBKBNZPSV-UHFFFAOYSA-N
rxn:1:55769:37905,COc1ccc2c(c1)c(-c1cn(CC3CC3c3ccc(C(=O)NN)s3)nn1)cn2C,KZRQXRHSTARJBQ-UHFFFAOYSA-N
rxn:1:49437:12142,FC(F)(c1ccoc1)c1cn(C2(CI)CCNCC2)nn1,HWNMFHVIAYSRHP-UHFFFAOYSA-N
rxn:1:55769:31235,Cc1nn(C)c(C(F)F)c1-c1cn(CC2CC2c2ccc(C(=O)NN)s2)nn1,GPKRGURUOSVQMY-UHFFFAOYSA-N
rxn:1:50325:39374,Cc1nsc(N)c1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,FKFAGWNCYAPNHN-UHFFFAOYSA-N
rxn:1:50325:37800,NNC(=O)c1ccc(C2C(Cn3cc(-c4sccc4C=O)nn3)C2(F)F)s1,YUEPOAKJSCSNIN-UHFFFAOYSA-N
rxn:1:62565:6553,NCC(F)CCCc1cn(-c2ccnc3[nH]cc(I)c23)nn1,IWMCECPVMJWEOT-UHFFFAOYSA-N
rxn:1:45699:23567,Nc1cc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1F,SRHMLATZMJFAGP-UHFFFAOYSA-N
rxn:1:55769:23471,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(N)ncnc3Cl)nn2)s1,AJDCTBLFTZQVSP-UHFFFAOYSA-N
rxn:1:50325:32268,Cn1ncc(Cl)c1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,KYBDEDLYFZFQNF-UHFFFAOYSA-N
rxn:1:55769:27817,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cccc4[nH]c(=O)[nH]c34)nn2)s1,XGASHXKMNIKQLT-UHFFFAOYSA-N
rxn:1:55769:23568,NNC(=O)c1ccc(C2CC2Cn2cc(-c3sc4c(Cl)cncc4c3N)nn2)s1,XCLBLVPXTUIQFX-UHFFFAOYSA-N
rxn:1:50325:32467,NNC(=O)c1ccc(C2C(Cn3cc(-c4c(C(N)=O)c(Cl)nc5[nH]ccc45)nn3)C2(F)F)s1,AIFCJZPHZLKBFG-UHFFFAOYSA-N
rxn:1:44407:23567,N#Cc1ccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,YMYLPZYKBNWEIJ-UHFFFAOYSA-N
rxn:1:55769:31827,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(Cl)cnc(N)c3F)nn2)s1,JVDGAEFJPZQKDT-UHFFFAOYSA-N
rxn:1:50325:32737,Cc1cnc(Cl)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,VMCFKKZGFMKSPI-UHFFFAOYSA-N
rxn:1:40434:23567,N#Cc1ccc(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,UPBFKNMGRLJUQL-UHFFFAOYSA-N
rxn:1:45955:23567,N#Cc1ccc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,OXPJAMNBYOTEOI-UHFFFAOYSA-N
rxn:1:50325:37814,Cc1ncc(F)cc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,POWAEWIHOQRWCN-UHFFFAOYSA-N
rxn:1:50325:569,NNC(=O)c1ccc(C2C(Cn3cc(-c4cccc5[nH]ncc45)nn3)C2(F)F)s1,CBHKNBVDCIVPRC-UHFFFAOYSA-N
rxn:1:50325:31517,Cc1c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)ccnc1F,SMNASRWVASWABF-UHFFFAOYSA-N
rxn:1:50325:3408,Cn1ncc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1Cl,YZISFPBRNBLDSP-UHFFFAOYSA-N
rxn:1:62274:22721,CC(C)c1nn(-c2cncc(-c3cn(OCC(O)CO)nn3)c2)c(I)c1I,ZSOQRRUTRQDSJL-UHFFFAOYSA-N
rxn:1:49433:23841,O=C1NC(c2cn(C3(CI)CNC3)nn2)C2CCC12,IUEJILSPUHDBMA-UHFFFAOYSA-N
rxn:1:43064:22741,CCC(O)Cn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,NUVVCCJHUFVMLK-UHFFFAOYSA-N
rxn:1:48810:1674,Nc1cccc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c1O,OLJBVOWFKYNMQJ-UHFFFAOYSA-N
rxn:1:61784:5187,COc1cccc(CC(C)c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1O,YWEDEZYMITVIRS-UHFFFAOYSA-N
rxn:1:61784:349,Oc1ccccc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,YRMYSFMCKOFIAM-UHFFFAOYSA-N
rxn:1:61784:31364,Cc1ccsc1C(O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,SQHKWSDNRIOIHF-UHFFFAOYSA-N
rxn:1:61784:17115,CCc1cc(O)nn1-c1ccccc1OCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,FKCSYSNHSMGDCP-UHFFFAOYSA-N
rxn:1:62688:31826,Nc1ncc(Cl)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1Cl,ANOLCIVPOKLYCQ-UHFFFAOYSA-N
rxn:1:62565:2511,CC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CCCO1,QBWKWRAXANWBCM-UHFFFAOYSA-N
rxn:1:61784:16677,Nc1cnn(-c2ccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)cc2)c1CC1CCC1,CMTHPMQWJJQPHV-UHFFFAOYSA-N
rxn:1:65438:23328,O=C(Cl)c1cn(Cc2ccc(I)c(Cl)c2)nn1,XEZIDGZZMAEUPS-UHFFFAOYSA-N
rxn:1:59278:22854,CCCc1nn(-c2cncc(-c3cn(CC(F)(F)CO)nn3)c2)c(Cl)c1I,DKKVAUZDPJXJTA-UHFFFAOYSA-N
rxn:1:61784:16537,Nc1cnn(-c2cccc(OCc3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)c1C1CCC1,NSZHYRDUZBEODG-UHFFFAOYSA-N
rxn:1:61784:31191,Oc1cnccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,JFYGVGKJVZXNHX-UHFFFAOYSA-N
rxn:1:49433:22700,CCc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(I)c1Cl,OREOMIBIIXNPGU-UHFFFAOYSA-N
rxn:1:42304:6349,O=C(Cl)OC1(c2cn(CC#Cc3c(Cl)cncc3Cl)nn2)CCCC1,SXRCRERCWQDQNH-UHFFFAOYSA-N
rxn:1:43741:16863,Clc1nc(Cl)c2c(C#CCn3cc(-c4cnn(C5CCSCC5)c4C4CCC4)nn3)c[nH]c2n1,RHBBAFOEDXELQR-UHFFFAOYSA-N
rxn:1:62688:39742,ON=Cc1cn(-c2cc(I)cc(I)c2I)nn1,YUELVRAYWUAKNL-UHFFFAOYSA-N
rxn:1:61784:28800,OCCC1CC1c1ccccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WMUZXUSHOHYECG-UHFFFAOYSA-N
rxn:1:49433:12180,CC(c1cn(C2(CI)CNC2)nn1)(C(F)F)C(F)F,JCWSAYRKHKUSGE-UHFFFAOYSA-N
rxn:1:61784:28878,OCC1CC1c1ccccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,CLDCPVOZKYZEKZ-UHFFFAOYSA-N
rxn:1:61784:28916,NC(=O)C1CC1c1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,IKRPKAILVAFSNU-UHFFFAOYSA-N
rxn:1:50008:771,FC1(F)C(Cn2cc(CCC3(CCI)N=N3)nn2)C1c1ccnc(Cl)c1Cl,GIIFVAGWQQLPOJ-UHFFFAOYSA-N
rxn:1:61784:28838,OCCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,MTVOBHSPQRPVPR-UHFFFAOYSA-N
rxn:1:49672:771,FC1(F)C(Cn2cc(CCC3(CCI)N=N3)nn2)C1c1ccncc1Cl,HIFQJWALGOLMNN-UHFFFAOYSA-N
rxn:1:61784:28789,NC(=O)C1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,CBTWUDCPCQZNJN-UHFFFAOYSA-N
rxn:1:49421:22761,O[C@@H]1[C@@H](n2cc(-c3cncc(-n4nc(C5CCC5)c(I)c4I)c3)nn2)COC12CCC2,JSJQAYYNFWZIOO-QFBILLFUSA-N
rxn:1:61784:28845,O=CCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,YDZCEOBACDTKHH-UHFFFAOYSA-N
rxn:1:50007:23620,CC(CCI)c1cn(CC2C(c3c(Cl)cncc3Cl)C2(F)F)nn1,TWIPNHWRZIMRNR-UHFFFAOYSA-N
rxn:1:61784:31139,CN1CC(F)(F)[C@@](O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1=O,UEMOIDUHNAIFGB-CQSZACIVSA-N
rxn:1:61784:31779,CN1CC(F)(F)[C@](O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1=O,UEMOIDUHNAIFGB-AWEZNQCLSA-N
rxn:1:61784:1420,OCC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC1,YYWVYSSCROOIPZ-UHFFFAOYSA-N
rxn:1:45625:6349,O=C(Cl)OC1(c2cn(Cc3cc4cccc(I)c4nc3Cl)nn2)CCCC1,UIJLXMRLFXUQNE-UHFFFAOYSA-N
rxn:1:45614:6349,O=C(Cl)OC1(c2cn(Cc3cc4cccc(F)c4nc3Cl)nn2)CCCC1,NBJNHWVXRHKZST-UHFFFAOYSA-N
rxn:1:49421:22733,O[C@@H]1[C@@H](n2cc(-c3cncc(-n4nc(C5CC5)c(I)c4Cl)c3)nn2)COC12CCC2,ZAPNNXFNOWEQMG-MAUKXSAKSA-N
rxn:1:61784:28931,NCCCc1ccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)cc1,QUUAFGUXYUNBBO-UHFFFAOYSA-N
rxn:1:49421:22693,CCc1nn(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)c(Cl)c1I,LQMUZMLLFHUBJG-DOTOQJQBSA-N
rxn:1:59239:1674,Cc1c(N)ccc(CCCCn2cc(-c3ccc(I)o3)nn2)c1Cl,MBLUORFOBNRKBV-UHFFFAOYSA-N
rxn:1:62561:22740,CO[C@@H]1COC[C@@H]1n1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,LWBYQODHNQOQMA-LSDHHAIUSA-N
rxn:1:61784:697,CC(CO)OCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,BMYCOTFTHKUBEW-UHFFFAOYSA-N
rxn:1:61784:39368,CC(C)(Oc1ccc(CO)cc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,LRVUTFLBGDAVRW-UHFFFAOYSA-N
rxn:1:43741:28880,SCC1CC1c1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,DFYGBKNUJRZMPV-UHFFFAOYSA-N
rxn:1:51538:22794,CC(C)Cc1nn(-c2cncc(-c3cn(CC(=O)Cl)nn3)c2)c(Cl)c1I,NIFFFOGIMADDDO-UHFFFAOYSA-N
rxn:1:62812:22794,CC(C)Cc1nn(-c2cncc(-c3cn(CC(N)=O)nn3)c2)c(Cl)c1I,JQMIDOUETZMWAG-UHFFFAOYSA-N
rxn:1:49437:2089,Cc1csc(-c2cn(C3(CI)CCNCC3)nn2)c1,XHSMCYLWDRUZQX-UHFFFAOYSA-N
rxn:1:61784:17478,CCCc1cc(N)nn1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HMJIVSZJWGTDNP-UHFFFAOYSA-N
rxn:1:65438:28695,NC(c1cn(Cc2ccc(I)c(Cl)c2)nn1)C(F)(F)F,GMFKIVFGBLVVLY-UHFFFAOYSA-N
rxn:1:47485:1517,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cccc(I)c3)nn2)c(Cl)c1,OLXWCLQSFPRBQW-UHFFFAOYSA-N
rxn:1:57480:24039,Clc1nccc(CCCn2cc(CCCCCI)nn2)c1Cl,SPQMFINATRIVHC-UHFFFAOYSA-N
rxn:1:62688:2174,O=C(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCCCN1,UDEIEFSKBIHVNW-UHFFFAOYSA-N
rxn:1:45592:6349,O=C(Cl)OC1(c2cn(Cc3cc4cc(F)ccc4nc3Cl)nn2)CCCC1,LTGBFZJLVABVJR-UHFFFAOYSA-N
rxn:1:61784:22388,CSc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1O,NJCKYRHXAQNADV-UHFFFAOYSA-N
rxn:1:61784:3806,COC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)COC1,FDTHTCYTAZUQMF-UHFFFAOYSA-N
rxn:1:55453:6341,O=C(Cl)OC1(c2cn(CC3CC3c3c(Cl)ccnc3Cl)nn2)CCSC1,KRIYYGLMNPASAF-UHFFFAOYSA-N
rxn:1:60198:6348,O=C(Cl)OC1(c2cn(-c3c(I)ccnc3F)nn2)CCOC1,VSFCNWKZNDXWHW-UHFFFAOYSA-N
rxn:1:61784:28894,CC(=O)NCC1CC1c1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,YGIAJXGFAGLTOG-UHFFFAOYSA-N
rxn:1:45636:1407,CCOC1CC(O)(c2cn(Cc3cc4ccc(I)cc4nc3Cl)nn2)C1,RFJYQGIURJTMAM-UHFFFAOYSA-N
rxn:1:60198:6341,O=C(Cl)OC1(c2cn(-c3c(I)ccnc3F)nn2)CCSC1,WKIKDGABVZQNEJ-UHFFFAOYSA-N
rxn:1:62688:4689,Nc1nonc1Cc1cn(-c2cc(I)cc(I)c2I)nn1,JVCVUYKQRUCYBH-UHFFFAOYSA-N
rxn:1:55458:6341,O=C(Cl)OC1(c2cn(CC3CC3c3cc(Cl)ncc3F)nn2)CCSC1,JKOXIXXSKAJHSK-UHFFFAOYSA-N
rxn:1:65469:22753,FCCn1cc(-c2cncc(-n3nc(C4CCC4)c(I)c3Cl)c2)nn1,CXTQSUSCFDQGNP-UHFFFAOYSA-N
rxn:1:65469:22721,CC(C)c1nn(-c2cncc(-c3cn(CCF)nn3)c2)c(I)c1I,TWODKMMYYVYFDO-UHFFFAOYSA-N
rxn:1:40181:22740,COC1COCC1n1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,LWBYQODHNQOQMA-UHFFFAOYSA-N
rxn:1:62274:22761,OCC(O)COn1cc(-c2cncc(-n3nc(C4CCC4)c(I)c3I)c2)nn1,HNMXICMDLZFIJW-UHFFFAOYSA-N
rxn:1:61784:11826,CC(O)C(C)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,UYMYIZDKWZHTHJ-UHFFFAOYSA-N
rxn:1:48807:1674,Nc1cc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)ccc1O,HRLNQJGVURLRTK-UHFFFAOYSA-N
rxn:1:49433:22267,ICC1(n2cc(-c3oncc3C3CCCC3)nn2)CNC1,AOUPKACJPVXIEC-UHFFFAOYSA-N
rxn:1:60111:39921,Ic1ccc(-c2cn(I)nn2)nn1,AFZNNPWLKYFVHV-UHFFFAOYSA-N
rxn:1:60071:12172,Cc1cc(-n2cc(C3(N)CCSC3)nn2)cc(C)c1I,DBKWTDVFQVFPMI-UHFFFAOYSA-N
rxn:1:63757:28663,CC(C)(CCN)c1cn(Cc2ccc(Cl)s2)nn1,MGOKWFOKFPJKEO-UHFFFAOYSA-N
rxn:1:43740:6339,Cc1cc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)ccc1Cl,CPVPNWMPCQNKPE-UHFFFAOYSA-N
rxn:1:43719:39085,O=Cc1cn(-c2ccc(Cl)c(I)c2)nn1,UKVJLJNILLHAOS-UHFFFAOYSA-N
rxn:1:61784:33604,O=C(Nc1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1)c1ccc(F)cc1O,LASFLBSAHGAZBT-UHFFFAOYSA-N
rxn:1:62535:6339,Cc1cc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)cnc1Cl,KPNJEAOOKOPJKT-UHFFFAOYSA-N
rxn:1:61743:22701,CCNC(=O)C(F)(F)n1cc(-c2cncc(-n3nc(CC)c(I)c3I)c2)nn1,VBTMBWYZECPZLA-UHFFFAOYSA-N
rxn:1:65513:3715,CCOC(=O)C(O)(c1cn(-c2ccc(I)cc2)nn1)C(F)(F)F,YMXSPKQPBMGYTJ-UHFFFAOYSA-N
rxn:1:62688:8770,NCc1cn(-c2cc(I)cc(I)c2I)nn1,CYGZCVIWHRXTEP-UHFFFAOYSA-N
rxn:1:60372:6341,Cc1ccnc(Cl)c1-n1cc(C2(OC(=O)Cl)CCSC2)nn1,WIBLTXZQIOENHC-UHFFFAOYSA-N
rxn:1:42029:6347,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCOCC3)nn2)cc1I,PFGSTDXYUCMPSQ-UHFFFAOYSA-N
rxn:1:65013:39085,O=Cc1cn(-c2cccc(I)c2)nn1,DZWZZDKPCRBRGR-UHFFFAOYSA-N
rxn:1:41918:6348,O=C(Cl)OC1(c2cn(-c3ccc(Cl)cc3I)nn2)CCOC1,QSLXVESQZNDEPJ-UHFFFAOYSA-N
rxn:1:62688:3729,COC(C)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,QSQPQEFPSDNTMI-UHFFFAOYSA-N
rxn:1:62565:28854,NCCC1C(c2ccccc2-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)C1(F)F,BNNFSOWWYBEPAI-UHFFFAOYSA-N
rxn:1:61753:23567,Nc1c(-c2cn(C3COCC3(F)F)nn2)sc2c(I)cncc12,MPFOVFONUYIPFX-UHFFFAOYSA-N
rxn:1:61784:31896,Ic1cnccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,OWSKZEFMHUTQRR-UHFFFAOYSA-N
rxn:1:59251:23567,Cc1c(N)ccc(CCCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1C,KENAMGKPURNAIW-UHFFFAOYSA-N
rxn:1:62559:6341,Cc1cc(-n2cc(C3(OC(=O)Cl)CCSC3)nn2)c2c(I)c[nH]c2n1,PVXHIGFAEZWPPO-UHFFFAOYSA-N
rxn:4:184295:226337,COCCOc1ccc(C#N)c(-c2cc(C3CC3)cc(C#N)c2Cl)c1F,OIKKLOPAUXVMDY-UHFFFAOYSA-N
rxn:4:210095:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3ccnc(C#N)c3c2)c1[N+](=O)[O-],XOFZOCNURLSUOY-UHFFFAOYSA-N
rxn:4:191678:225011,CCOc1cc(-c2cccc(C3(C#N)CCCC3)c2F)cnc1Cl,OVSDOZYPSWSBDA-UHFFFAOYSA-N
rxn:4:195165:227787,O=[N+]([O-])c1cc(-c2ccc(F)c([N+](=O)[O-])c2Cl)cc(Cl)c1F,CZHACJHUFIJVLR-UHFFFAOYSA-N
rxn:4:185767:227114,COCCOc1cc(-c2cc(C3CC3)cc(C)c2Cl)cnc1Cl,ALTVQVSBGYYFOP-UHFFFAOYSA-N
rxn:4:185767:226136,COCCOc1cc(-c2cc(C3CC3)c(C)cc2C#N)cnc1Cl,MSRLQWGZPIJVNJ-UHFFFAOYSA-N
rxn:4:188744:225934,COc1cc(-c2cnc(C(F)(F)F)c(C3CC3)c2)ccc1C=C[N+](=O)[O-],PNEOBDZXJWUSMF-UHFFFAOYSA-N
rxn:4:195251:227798,O=[N+]([O-])c1c(F)cc(F)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F,IHEHTEDIQWZNMU-UHFFFAOYSA-N
rxn:4:192548:227035,N#Cc1cc(-c2cncc(OC3CCOC3)c2)cc(C2CC2)c1,ODXZHUMYHWHORB-UHFFFAOYSA-N
rxn:4:217356:226754,CCOc1c(F)cc(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,OFXAURFTNZSVRQ-UHFFFAOYSA-N
rxn:4:191633:227787,O=[N+]([O-])c1cc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)cc(Cl)c1F,ZRNXERMHVUOBEY-UHFFFAOYSA-N
rxn:4:217551:227527,CCOc1ccc(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1Cl,FCHACBQLKHIJCE-UHFFFAOYSA-N
rxn:4:188744:228685,COCc1cncc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c1,QTOBZBHKNBJLRR-UHFFFAOYSA-N
rxn:4:210086:228943,N#Cc1nccc2c(Cl)cc(-c3c(F)ccc(Cl)c3F)cc12,LQSJOIMDGCEYQP-UHFFFAOYSA-N
rxn:4:199454:228642,CCOC(=O)Cc1ccc(-c2cc(C)c(C)cc2Cl)c([N+](=O)[O-])c1C#N,XXPBVMWTBNRQNC-UHFFFAOYSA-N
rxn:4:195190:227571,CCOc1cc(F)c(-c2ccc(F)c([N+](=O)[O-])c2F)cc1Cl,MSZRBTNDFPEHDM-UHFFFAOYSA-N
rxn:4:205259:228334,CCOc1cnc(F)c(-c2cc(C#N)c(C)c([N+](=O)[O-])c2)c1,FPMGLJIUDWJGHP-UHFFFAOYSA-N
rxn:4:188742:226135,COc1ccc(-c2cc(C3CC3)c(C#N)cc2C)cc1C=C[N+](=O)[O-],RADFLBOWNIZVSX-UHFFFAOYSA-N
rxn:4:188189:228959,O=[N+]([O-])c1c(OC(F)F)ccc(-c2c(F)ccc(F)c2Cl)c1F,KUZMTJRSERIYLH-UHFFFAOYSA-N
rxn:4:195165:228147,CCCc1cc(-c2ccc(F)c([N+](=O)[O-])c2Cl)cnc1Cl,UWKSYKNLHOGPED-UHFFFAOYSA-N
rxn:4:210269:228441,CSc1ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c(Cl)c1F,XAXOSTHKIVIEGH-UHFFFAOYSA-N
rxn:4:205365:228763,CCc1c(F)cncc1-c1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1,DVDQWOBUIFKVGO-UHFFFAOYSA-N
rxn:4:199107:223005,Cc1ccc(-c2ccc(C3CCNCC3)c(Cl)c2)c2cc(Cl)ncc12,HGJTXWGOMVMEJT-UHFFFAOYSA-N
rxn:4:199107:223004,Cc1ccc(-c2ccc(C3CCNCC3)c(F)c2)c2cc(Cl)ncc12,JYBHPBDAJHVDJR-UHFFFAOYSA-N
rxn:4:202849:226203,COC(=O)c1cc(-c2ccc3c(cnn3C3CC3)c2)c(C#N)[nH]1,NNQKYTDFYQQXHU-UHFFFAOYSA-N
rxn:4:199107:223000,Cc1ccc(-c2ccc(C3CCCNC3)c(F)c2)c2cc(Cl)ncc12,VTRVJIHJMSFVIV-UHFFFAOYSA-N
rxn:4:202849:227864,COC(=O)c1cc(-c2cc3ccc(C)cc3s2)c(C#N)[nH]1,MXJFANYRLQJXBZ-UHFFFAOYSA-N
rxn:4:199107:222408,CNC(=O)Nc1ccc(-c2ccc(C)c3cnc(Cl)cc23)cc1C,HMXQSTCZZMRURV-UHFFFAOYSA-N
rxn:4:202849:228378,COC(=O)c1cc(-c2ccc(C#N)c(F)c2F)c(C#N)[nH]1,BGLBLKGQMLNAQC-UHFFFAOYSA-N
rxn:4:177441:222952,CCOc1cc(OC)c(C)cc1-c1cccc(NC(=O)C(F)(F)F)c1F,BNZGBDMDWUGKBA-UHFFFAOYSA-N
rxn:4:202849:228503,COC(=O)c1cc(-c2ccc3c(c2)CCC3)c(C#N)[nH]1,BUBVRFSVEUJBBW-UHFFFAOYSA-N
rxn:4:199107:223147,Cc1ccc(-c2ccc(C3CNCCO3)cc2)c2cc(Cl)ncc12,ROVFUSWKLXCPJK-UHFFFAOYSA-N
rxn:4:202849:227940,CCc1cc(SC)cc(-c2cc(C(=O)OC)[nH]c2C#N)c1,UKESRUKTXZJFEG-UHFFFAOYSA-N
rxn:4:217918:223319,Cc1cc(-c2ncnc(Cl)n2)cc2cn[nH]c12,HVSCRJFWPOXXHO-UHFFFAOYSA-N
rxn:4:179030:226043,CCOc1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc(Cl)c1F,LRQPSGOAYCVSAK-UHFFFAOYSA-N
rxn:4:191396:227509,CC(C)Oc1cc(-c2cc(Cl)c(F)c(CC#N)c2F)cnc1F,XUONVQUEGMGACB-UHFFFAOYSA-N
rxn:4:202849:223333,COC(=O)c1cc(-c2cc3c(Cl)cccc3[nH]2)c(C#N)[nH]1,XOTBISKBDVFYMR-UHFFFAOYSA-N
rxn:4:199107:223273,CNC(=O)c1cccc(-c2ccc(C)c3cnc(Cl)cc23)c1F,NPTXTGUYBQTODI-UHFFFAOYSA-N
rxn:4:199107:227783,Cc1ccc(-c2cc([N+](=O)[O-])c(F)cc2F)c2cc(Cl)ncc12,OXUOUYDXNFXXGT-UHFFFAOYSA-N
rxn:4:211645:223328,Cc1c[nH]c2ncc(-c3cc(F)cc4[nH]nc(Cl)c34)cc12,UVAMAGPRJLFFET-UHFFFAOYSA-N
rxn:4:210096:228995,CCc1cncc(-c2ccc3c(C#N)nccc3c2F)c1,JCDUVGCXXLGZFL-UHFFFAOYSA-N
rxn:4:218164:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c[nH]c3c(Cl)ncnc23)c1F,QJDZYCMSCMZZKT-UHFFFAOYSA-N
rxn:4:217504:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(C#N)nccn12,WLXUHLYDEYYNOX-UHFFFAOYSA-N
rxn:4:211944:227798,Cc1cncc2[nH]cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c12,YVROGOSUSDXRDC-UHFFFAOYSA-N
rxn:4:206432:229331,O=S(=O)(c1cncc(-c2cccs2)c1Cl)N1CCCC1,HZUHLHFHUNPNPE-UHFFFAOYSA-N
rxn:4:211955:227798,Cc1c[nH]c2nccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c12,CXYXBGTZGDXRQJ-UHFFFAOYSA-N
rxn:4:191767:226931,COc1ccc(-c2c(C)ccc3ncccc23)c(Cl)c1[N+](=O)[O-],PVXCWUBECLWVAK-UHFFFAOYSA-N
rxn:4:206432:229313,Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)sn1,VZLAUFINCZSAIM-UHFFFAOYSA-N
rxn:4:217504:227795,Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)c2c(C#N)nccn12,JNXXOPUULZGDDB-UHFFFAOYSA-N
rxn:4:195704:227178,Cc1c(F)c(-c2cccc3cnc(Cl)cc23)cc([N+](=O)[O-])c1F,CELFAJJRNRBRNN-UHFFFAOYSA-N
rxn:4:212256:226717,CCOc1ccc(-c2cc(C)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],JDSPBBOGUZTFQA-UHFFFAOYSA-N
rxn:4:188600:227178,CCOc1c(F)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],OYQATYOYKSWIFH-UHFFFAOYSA-N
rxn:4:208455:228441,CSc1ccc(-c2cnc(C)c([N+](=O)[O-])c2Cl)c(Cl)c1F,HELIFSYUADQFLA-UHFFFAOYSA-N
rxn:4:191633:229268,Cc1cc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)sc1Cl,UOSONCSACPIMAO-UHFFFAOYSA-N
rxn:4:199122:227798,Cc1c(F)cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2cccnc12,GYKXUAVYHQCELM-UHFFFAOYSA-N
rxn:4:212256:226739,CC(=O)c1ccc(-c2cc(C)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],DFNMBIYNQKRJTO-UHFFFAOYSA-N
rxn:4:188595:227178,CCOc1c(Cl)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],INSBQKLTKMKGSE-UHFFFAOYSA-N
rxn:4:217516:227798,Cn1ncc2c(C#N)c(-c3ccc(Cl)c([N+](=O)[O-])c3F)ccc21,IPVVQBGSRDHMLB-UHFFFAOYSA-N
rxn:4:212256:226000,CC(=O)Oc1ccc(-c2cc(C)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],QJVQIMPFSJGZJT-UHFFFAOYSA-N
rxn:4:211982:227798,Cn1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2ccncc21,AILFICNLKZAIRV-UHFFFAOYSA-N
rxn:4:195516:227445,Clc1ncc(-c2ccn(C3CC3)c2)cc1C1CCC1,NEUBVGJWYGOEQU-UHFFFAOYSA-N
rxn:4:217500:227798,Cc1c[nH]c2c(C#N)nc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,ZTZFYUUKEJRVNB-UHFFFAOYSA-N
rxn:4:218167:226329,N#CC1(c2ccc(-c3c[nH]c4cnc(Cl)nc34)cc2F)CC1,KQLJOXSKVMKEAL-UHFFFAOYSA-N
rxn:4:210367:227798,Cc1c[nH]c2c(C#N)cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,MJVICXHEHBNWAQ-UHFFFAOYSA-N
rxn:4:210269:228404,COc1c(F)ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c1Cl,SFIMINOOZVWWIO-UHFFFAOYSA-N
rxn:4:192413:229157,COc1cc(-c2ccnc(C#N)n2)cc(-c2cncs2)c1,VWPAOLYLCGJWLH-UHFFFAOYSA-N
rxn:4:207987:228471,N#Cc1nc(Cl)sc1-c1ccc(Cl)c([N+](=O)[O-])c1,DZMUEVCVNNVZRQ-UHFFFAOYSA-N
rxn:4:195158:228232,O=[N+]([O-])c1c(Cl)ccc(-c2cnc(Cl)c(C3CC3)c2)c1F,LVZPCDLGEUFYOZ-UHFFFAOYSA-N
rxn:4:195414:227283,CC#Cc1cncc(-c2cc(C#N)nc(C3CC3)c2)c1,XVPXAFLJQZCTLE-UHFFFAOYSA-N
rxn:4:200146:229096,COC(=O)Cc1cc(-c2cc(C)cnc2Cl)cc(C#N)c1[N+](=O)[O-],NNAHLIRUQIJTHN-UHFFFAOYSA-N
rxn:4:210300:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cc(C(F)(F)F)cc3cnc(Cl)nc23)c1,KTPSOYMPKWXXKB-UHFFFAOYSA-N
rxn:4:210095:229209,Cc1cnccc1-c1cc(F)c2ccnc(C#N)c2c1,XVZUKBACBGMOGP-UHFFFAOYSA-N
rxn:4:195777:227283,N#Cc1cc(-c2cncc(C3CC3)c2)cc(C2CC2)n1,WUKFCQXGTPUKHJ-UHFFFAOYSA-N
rxn:4:200146:229101,COC(=O)Cc1cc(-c2c(C)ccnc2Cl)cc(C#N)c1[N+](=O)[O-],BDEWUHUIYPLPGO-UHFFFAOYSA-N
rxn:4:200146:228917,COC(=O)Cc1cc(-c2cnc(F)c(OC)c2)cc(C#N)c1[N+](=O)[O-],BRLRRVVGVUDLCE-UHFFFAOYSA-N
rxn:4:212256:226040,Cc1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c2nc(Cl)ncc2c1,LUAOQRSUNKIFDP-UHFFFAOYSA-N
rxn:4:210095:229101,Cc1ccnc(Cl)c1-c1cc(F)c2ccnc(C#N)c2c1,TVIKFNXKTITTHX-UHFFFAOYSA-N
rxn:4:200114:229096,CCOC(=O)c1c([N+](=O)[O-])ccc(-c2cc(C)cnc2Cl)c1C#N,BPWHGQRGCVCMNX-UHFFFAOYSA-N
rxn:4:212255:228837,Cc1ccc(-c2ccc(C)c3cnc(Cl)nc23)c(F)c1Cl,FYNHYBYEMQCBAV-UHFFFAOYSA-N
rxn:4:191768:223385,COc1c(Cl)cc(-c2cc(C=NO)ccc2Cl)cc1[N+](=O)[O-],DBLGTQAZZSZBRS-UHFFFAOYSA-N
rxn:4:200100:229096,CCOC(=O)c1cc(C#N)cc(-c2cc(C)cnc2Cl)c1[N+](=O)[O-],YUDLRULQQWGCQB-UHFFFAOYSA-N
rxn:4:215315:227283,N#Cc1cc(-c2cc(C#N)nc(C3CC3)c2)cc(C#N)n1,BJCHGDHOFZISQQ-UHFFFAOYSA-N
rxn:4:200137:229106,COC(=O)Cc1ccc(-c2cc(C)cnc2F)c(C#N)c1[N+](=O)[O-],SOHJKKPNNCHZAA-UHFFFAOYSA-N
rxn:4:200146:228922,COC(=O)Cc1cc(-c2c(OC)ccnc2F)cc(C#N)c1[N+](=O)[O-],OPNFJXFSESZSID-UHFFFAOYSA-N
rxn:4:198797:222476,Cc1cccc(CNC(=O)c2cc(-c3cc(F)c4ccnc(Cl)c4c3)ccc2Cl)c1,UAQIIWGCZMIUKO-UHFFFAOYSA-N
rxn:4:199457:229106,CCOC(=O)Cc1ccc(-c2cc(C)cnc2F)c(C#N)c1[N+](=O)[O-],AYZSUYHHQXPSAV-UHFFFAOYSA-N
rxn:4:212256:227686,COc1ccc(-c2cc(C)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],KJICQYIRTBJEIR-UHFFFAOYSA-N
rxn:4:192950:228719,Cc1cnc(C#N)cc1-c1cc(-c2cncs2)cc(C2CC2)c1,YRSYZRISJWLRGA-UHFFFAOYSA-N
rxn:4:202895:228746,N#CCc1cc(-c2cccc(C#N)c2Cl)cc(F)c1[N+](=O)[O-],FGXFJOMEYJYXFI-UHFFFAOYSA-N
rxn:4:218056:226326,N#CC1(c2cccc(-c3cnc4[nH]ncc4c3Cl)c2F)CC1,JSBZNRGWMMBLSM-UHFFFAOYSA-N
rxn:4:200137:228923,COC(=O)Cc1ccc(-c2c(SC)ccnc2F)c(C#N)c1[N+](=O)[O-],ZIECZNISJXFXTK-UHFFFAOYSA-N
rxn:4:212256:228367,Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,UIBCRGLHYMMGQW-UHFFFAOYSA-N
rxn:4:207987:228473,N#Cc1nc(Cl)sc1-c1cc([N+](=O)[O-])ccc1F,KHYQWAHMZVXANF-UHFFFAOYSA-N
rxn:4:220575:225013,[N-]=[N+]=Nc1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)ccn1,XCVRCOJNQYXLDS-UHFFFAOYSA-N
rxn:4:196316:229157,Cc1cc(-c2ccnc(C#N)n2)cc(-c2cnco2)c1,GWDNJLUYXBCCHS-UHFFFAOYSA-N
rxn:4:188608:226931,CCOc1ccc(-c2c(C)ccc3ncccc23)c(F)c1[N+](=O)[O-],FKMULMIYQQQTHZ-UHFFFAOYSA-N
rxn:4:191774:226931,COc1ccc(-c2c(C)ccc3ncccc23)c(F)c1[N+](=O)[O-],OBUGGLPBJUPLPK-UHFFFAOYSA-N
rxn:4:210095:228577,CC#Cc1cncc(-c2cc(F)c3ccnc(C#N)c3c2)c1,WJWXEWUBPJZHNU-UHFFFAOYSA-N
rxn:4:217539:225349,CCCOc1c(F)c(F)c(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c(F)c1F,SFEJDERDQLHEJB-UHFFFAOYSA-N
rxn:4:212257:228486,Cc1ccc2cnc(Cl)nc2c1-c1cc(F)cc([N+](=O)[O-])c1,SMLOEIWYVKACTG-UHFFFAOYSA-N
rxn:4:197644:229157,CC(=O)c1c[nH]c2c(-c3ccnc(C#N)n3)cc(C)cc12,LOEAGTMJOITOBL-UHFFFAOYSA-N
rxn:4:202895:228730,N#CCc1cc(-c2ccc(C#N)c(Cl)c2)cc(F)c1[N+](=O)[O-],UQGXPVUHBRYUEG-UHFFFAOYSA-N
rxn:4:212256:227695,COc1cc(-c2cc(C)cc3cnc(Cl)nc23)cc([N+](=O)[O-])c1,ISFRMMUIENPKDQ-UHFFFAOYSA-N
rxn:4:217245:226023,N#Cc1cncc2[nH]cc(-c3ccc(Cl)c(OCC(F)F)c3F)c12,INCAUHQROGDYAQ-UHFFFAOYSA-N
rxn:4:217245:227555,CCOc1c(Cl)ccc(-c2c[nH]c3cncc(C#N)c23)c1F,DBXXRPYTECNNKC-UHFFFAOYSA-N
rxn:4:188730:227178,CC(=O)Cc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],IWMXSGDHPAPLMP-UHFFFAOYSA-N
rxn:4:191914:226433,CCC(=O)c1cc(-c2cc(C)cc(-c3cncs3)c2)cnc1F,LHRSCJDMHALNCW-UHFFFAOYSA-N
rxn:4:196328:229157,Cc1cc(-c2cscn2)cc(-c2ccnc(C#N)n2)c1,IBACWDZGAFXIDI-UHFFFAOYSA-N
rxn:4:207974:227793,N#Cc1ncsc1-c1cc([N+](=O)[O-])c(Cl)cc1F,RBHIMXHBPWOCCO-UHFFFAOYSA-N
rxn:2:109269:169604,CSCc1ncc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cn1,KUQNTUCJXGSRPY-UHFFFAOYSA-N
rxn:2:109269:171510,CCC(NCc1cnc(CSC)nc1)c1ccc(-c2ccc3ncsc3c2)s1,DYKPMJZQGHYOSW-UHFFFAOYSA-N
rxn:2:131711:169604,CC(NCCCCS(C)(=N)=O)c1ccc(-c2ccc3ncsc3c2)s1,SKUAESANCXDEES-UHFFFAOYSA-N
rxn:2:83029:169604,CC(NCCS(C)(=N)=O)c1ccc(-c2ccc3ncsc3c2)s1,LSGIYPZRZQPWTH-UHFFFAOYSA-N
rxn:2:129269:171510,CCOc1nccc(CNC(CC)c2ccc(-c3ccc4ncsc4c3)s2)n1,FPWLWSYIISFAIG-UHFFFAOYSA-N
rxn:2:109480:111069,CC(=O)c1cc(C#CCCSC(C)NCC2CC2c2ccnc3[nH]ccc23)cs1,YZOXTNOIPUSZAB-UHFFFAOYSA-N
rxn:2:111085:159258,CC(Nc1csc(-c2ccccn2)c1)c1ncc(-c2ccc3ncsc3c2)s1,KVEPLZKVOJZPBR-UHFFFAOYSA-N
rxn:2:122024:166234,CC(NCCc1nc2ccncc2[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,QFIWQPYTJLYZQX-UHFFFAOYSA-N
rxn:2:109480:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CC1c1ccnc2[nH]ccc12,WUNLOWAAOUXDPQ-UHFFFAOYSA-N
rxn:2:139172:154756,CC(Nc1cc(-c2nccs2)[nH]n1)c1ncc(-c2cnc3ccccc3c2)s1,VKZJMLXPSXGCGF-UHFFFAOYSA-N
rxn:2:74753:156548,CC(C)c1ccccc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,PMZQNJOOQHXUEN-UHFFFAOYSA-N
rxn:2:108548:171510,CCC(NCCc1cn2cc(C)sc2n1)c1ccc(-c2ccc3ncsc3c2)s1,TYJWKOFRGCMOGH-UHFFFAOYSA-N
rxn:2:122931:171510,CCC(NCc1ccnc(N(C)C)n1)c1ccc(-c2ccc3ncsc3c2)s1,MDAZIHVEYLNAOZ-UHFFFAOYSA-N
rxn:2:127175:165180,CC(NCc1c[nH]c2ncccc12)c1ccc(-c2ccc3ncoc3c2)s1,INGCSEQSAQEFKG-UHFFFAOYSA-N
rxn:2:121375:166234,Cc1nc[nH]c1C#CCNC(C)c1cnc(-c2ccc3ncsc3c2)s1,QHFGEPLUHVDMTK-UHFFFAOYSA-N
rxn:2:141030:171510,CCC(NCc1cc(C)nc(OC)n1)c1ccc(-c2ccc3ncsc3c2)s1,GVNKFDRPCGLXQG-UHFFFAOYSA-N
rxn:2:109269:165180,CSCc1ncc(CNC(C)c2ccc(-c3ccc4ncoc4c3)s2)cn1,NAOAHLASOMDUMQ-UHFFFAOYSA-N
rxn:2:104668:156548,Cc1ccncc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,XCNUQVDOLKCTIV-UHFFFAOYSA-N
rxn:2:112610:166234,CC(Nc1cc(-c2ccccn2)ns1)c1cnc(-c2ccc3ncsc3c2)s1,VEGZTPLWPUQPFV-UHFFFAOYSA-N
rxn:2:81711:159258,CC(NCc1ccc2scnc2c1)c1ncc(-c2ccc3ncsc3c2)s1,XZUPLAOPOSXARC-UHFFFAOYSA-N
rxn:2:132330:159258,CC(NCc1cnc2c[nH]ccc1-2)c1ncc(-c2ccc3ncsc3c2)s1,TTZGTFOQSVTCGV-UHFFFAOYSA-N
rxn:2:74912:157403,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,TXJRDVMNZSOUEG-UHFFFAOYSA-N
rxn:2:80018:156548,CCc1cc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)nc(C2CC2)n1,ZJUWXBYUZFQHEM-UHFFFAOYSA-N
rxn:2:114027:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2cc3[nH]ccc3s2)s1,SONCZFALIURHFM-UHFFFAOYSA-N
rxn:2:119849:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1cnn(-c2nccs2)c1,YAXNIKZUPNXPJI-UHFFFAOYSA-N
rxn:2:92437:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(C3CCCO3)ncn2)C1,FTCDWSPYRLOIPS-UHFFFAOYSA-N
rxn:2:72207:96812,CC(=O)c1cc(CCCSC(C)NC2CCN(c3ncnc4ccsc34)C2)cs1,QBMJSDCGFXYRMP-UHFFFAOYSA-N
rxn:2:110360:84519,CC(=O)c1ccc(C#CCCSC(C)Nn2c(=O)[nH][nH]c2=O)s1,MYUCLRSYPUZHKB-UHFFFAOYSA-N
rxn:2:103946:171510,CCC(NCc1ccc(OC)c(C2CC2)n1)c1ccc(-c2ccc3ncsc3c2)s1,WYHBITAIWUCYPN-UHFFFAOYSA-N
rxn:2:157019:108313,CC(=O)c1sccc1CCCSC(C)Nc1nc2cc3[nH]c(C)nc3cc2c(=O)[nH]1,IWTCQLHECRBUCQ-UHFFFAOYSA-N
rxn:2:120324:137856,CCc1sc(CNC(C)SCCC#Cc2ccsc2C(C)=O)nc1C,ZNSDAADBCPADOF-UHFFFAOYSA-N
rxn:2:91717:149451,CC(Nc1[nH]ncc1N=O)c1ccc(-c2cncc3[nH]ncc23)s1,COPJOAUWIMQFSF-UHFFFAOYSA-N
rxn:2:157019:114031,CC(=O)c1cccc(C#CCSC(C)Nc2nc3cc4[nH]c(C)nc4cc3c(=O)[nH]2)n1,AZJIWYBFOOSGLQ-UHFFFAOYSA-N
rxn:2:130120:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCc1ccsc1C,SLJDSVKHOXSVRG-UHFFFAOYSA-N
rxn:2:160626:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1ccc2c(c1)[nH]c(=O)n2C1CC1,LCHFQFDZOXDDTD-UHFFFAOYSA-N
rxn:2:131133:165292,Cc1cc(CCC(C)NCC2CCN(c3ncnc4ccsc34)C2)nc2ccsc12,ISAVVYPHAVUPAM-UHFFFAOYSA-N
rxn:2:72207:142664,CSc1cnc(-c2ccc(C(C)NC3CCN(c4ncnc5ccsc45)C3)s2)cn1,UDZYHPCXSJKNRH-UHFFFAOYSA-N
rxn:2:157019:165292,Cc1nc2cc3c(=O)[nH]c(NC(C)CCc4cc(C)c5sccc5n4)nc3cc2[nH]1,PWOGDYZKKQMJHW-UHFFFAOYSA-N
rxn:2:104030:137856,CC(=O)c1sccc1C#CCCSC(C)NCCC(C)c1cn[nH]c1,BCKDJILLAKGLJM-UHFFFAOYSA-N
rxn:2:91717:73940,CSCC(Nc1[nH]ncc1N=O)c1ccc(C)c(C)c1,OBTLPUNBOHKXRC-UHFFFAOYSA-N
rxn:2:72207:147071,Cc1cc(=O)[nH]c2ccc(-c3ccc(C(C)NC4CCN(c5ncnc6ccsc56)C4)s3)cc12,WWKJGCXXVNCMJG-UHFFFAOYSA-N
rxn:2:91717:133871,CSCC(Nc1[nH]ncc1N=O)c1ccc2c(c1)CCC2,AMXPFUOCEQTTJE-UHFFFAOYSA-N
rxn:2:72207:108313,CC(=O)c1sccc1CCCSC(C)NC1CCN(c2ncnc3ccsc23)C1,MVNJDAGRLHKDBA-UHFFFAOYSA-N
rxn:2:136201:169604,CCOc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)c12,FTWRUGBXMYLWID-UHFFFAOYSA-N
rxn:2:109278:166234,Cc1scnc1NC(C)c1cnc(-c2ccc3ncsc3c2)s1,YJSCUMZXMQUINB-UHFFFAOYSA-N
rxn:2:86912:169604,CCc1cccc2[nH]c(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)nc12,HANJZOMQKRZYBO-UHFFFAOYSA-N
rxn:2:70932:169604,Cc1ccc2[nH]c(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)nc2c1C,KOVZPNANRNOYGS-UHFFFAOYSA-N
rxn:2:138881:169604,Cc1csc2nc(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)cn12,VSBWUQNRJDRDDF-UHFFFAOYSA-N
rxn:2:137297:169604,CC(NCCc1c[nH]c2ccsc12)c1ccc(-c2ccc3ncsc3c2)s1,REPGENVOPNGTCY-UHFFFAOYSA-N
rxn:2:109584:159258,Cc1cc(C)c2c(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)c[nH]c2c1,BHNCSJNBQYIPEF-UHFFFAOYSA-N
rxn:2:129727:169604,CC(NCc1cc(-c2cccs2)[nH]n1)c1ccc(-c2ccc3ncsc3c2)s1,NYSSTVHZHYKIKT-UHFFFAOYSA-N
rxn:2:104870:116388,CC(=O)c1cc(C#CCSC(C)NC2CCN(c3ncnc4c3CCCC4)C2)cs1,YADCGIOKXGFEBN-UHFFFAOYSA-N
rxn:2:109218:156548,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cccc5nsnc45)s3)[nH]c2c1,DGCWJGAKEDZPKI-UHFFFAOYSA-N
rxn:2:135604:169604,COc1nc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)ccc1C1CC1,XFCSLWBIHSPUPY-UHFFFAOYSA-N
rxn:2:156787:169604,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nc(C2CC2)n1,NJLOEMNCTIFFNA-UHFFFAOYSA-N
rxn:2:74510:145452,Cc1ccnc2[nH]cc(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c12,MWXSXQCMBOFYIS-UHFFFAOYSA-N
rxn:2:113279:159258,CSCc1sccc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,INLJOJILMUZJGG-UHFFFAOYSA-N
rxn:2:152489:169604,CC(NCCc1cn2c(-c3cn[nH]c3)csc2n1)c1ccc(-c2ccc3ncsc3c2)s1,KTATZNAHHPLEPG-UHFFFAOYSA-N
rxn:2:86108:169604,CC(NCc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc3ncsc3c2)s1,GKSMNMKDXMTCIS-UHFFFAOYSA-N
rxn:2:91717:165126,CC(Nc1[nH]ncc1N=O)c1ccc(-c2ccnc3[nH]ncc23)s1,GNTRDFRTSOUBEM-UHFFFAOYSA-N
rxn:2:105957:169604,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)c12,IGJYISCLBLAHON-UHFFFAOYSA-N
rxn:2:143980:156548,Cc1n[nH]c2cc(C3CC3CCNC(C)c3ccc(-c4cccc5nsnc45)s3)ccc12,NQJWAXAGTAFQFL-UHFFFAOYSA-N
rxn:2:127558:169604,CC(NCCOc1ncccn1)c1ccc(-c2ccc3ncsc3c2)s1,SEIRQZIUPAPVLK-UHFFFAOYSA-N
rxn:2:113674:169604,CC(NCc1cc(C2CC2)nc(C2CC2)n1)c1ccc(-c2ccc3ncsc3c2)s1,DEWXSBNMYLNGSB-UHFFFAOYSA-N
rxn:2:131011:159258,Cc1cc(C)c2nc(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)[nH]c2n1,PXXZEQDILCUELR-UHFFFAOYSA-N
rxn:2:91909:156548,Cc1cscc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,GHYGXGCEPMBPFB-UHFFFAOYSA-N
rxn:2:103729:169604,CCCc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n[nH]1,ZVZNSRPBYAHJRD-UHFFFAOYSA-N
rxn:2:127741:155530,CCCc1cc(CNC(C)c2ccc(-c3cccc4ncoc34)cn2)nn1CC,RZFYSGCZOOOUQW-UHFFFAOYSA-N
rxn:2:127741:172676,CCCc1cc(CNC(C)c2cc3cc(-c4cccc5ncoc45)ccc3o2)nn1CC,JACLJSFODYFYPJ-UHFFFAOYSA-N
rxn:2:127741:168581,CCCc1cc(CNC(C)c2ccc(-c3cccc4ncoc34)cc2)nn1CC,FVPFDTCCGJHVJD-UHFFFAOYSA-N
rxn:2:125845:89797,O=c1[nH]nc(NC(CC2CC2)c2ccc3c(c2)CCCC3)[nH]c1=O,JEJVLJLDTZXOOA-UHFFFAOYSA-N
rxn:2:125845:119377,CCCC(C#Cc1ccccc1)Nc1n[nH]c(=O)c(=O)[nH]1,JVLFQGWDTDEDFH-UHFFFAOYSA-N
rxn:2:125845:126699,CCN1CCc2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc21,QSJVGVAMKHOGCM-UHFFFAOYSA-N
rxn:2:125845:69400,CC(C)CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2,FTDGFHBICTVPMJ-UHFFFAOYSA-N
rxn:2:125845:79989,CC(Nc1n[nH]c(=O)c(=O)[nH]1)Oc1ccc2c(c1)CCCC2=O,DLXDIOQOCCFRMQ-UHFFFAOYSA-N
rxn:2:125845:144761,CC(CCc1ccc(-c2ccc3c(c2)CC3)cc1)Nc1n[nH]c(=O)c(=O)[nH]1,KKWUKBOJTBKXTL-UHFFFAOYSA-N
rxn:2:125845:158637,CC(Nc1n[nH]c(=O)c(=O)[nH]1)Oc1ccc(-c2ccc3c(c2)CCCC3=O)cc1,ONZHLQORWKABKM-UHFFFAOYSA-N
rxn:2:125845:82627,COCC#Cc1cccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,SPTSIXRXTZHXCT-UHFFFAOYSA-N
rxn:2:125845:112506,CCCc1cccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,JTTAPCBIGQDBQR-UHFFFAOYSA-N
rxn:2:127741:171602,CCCc1cc(CNC(C)c2ccc(-c3ccc4ncccc4c3)cc2)nn1CC,UMFMCTCOUQMPJG-UHFFFAOYSA-N
rxn:2:125845:104470,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCN2C,IZHJCYUWOUFIIT-UHFFFAOYSA-N
rxn:2:125845:151992,O=c1[nH]nc(NC2CCc3cc(C#Cc4ccccc4)ccc32)[nH]c1=O,VOQQDYLNWZVICZ-UHFFFAOYSA-N
rxn:2:125845:173115,Cc1ccc(C(Nc2n[nH]c(=O)c(=O)[nH]2)c2ccc3c(c2)CCCC3)cc1,TWNFTVKGFWGZOI-UHFFFAOYSA-N
rxn:2:125845:148477,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCc1ccccc1-2,DCPDZJMVAGULLT-UHFFFAOYSA-N
rxn:2:125845:144921,O=c1[nH]nc(NC(c2ccccc2)c2ccc3c(c2)CCCC3)[nH]c1=O,HXKDFPHLHAWTJH-UHFFFAOYSA-N
rxn:2:127741:171676,CCCc1cc(CNC(C)c2cc3cc(-c4cc(C)nc(C)c4)ccc3o2)nn1CC,DHWSHRMOKGDJLC-UHFFFAOYSA-N
rxn:2:127741:169311,CCCc1cc(CNC(C)c2ccc(-c3ccc(C(C)C)cc3)cc2)nn1CC,CRVBDAZAYAPINN-UHFFFAOYSA-N
rxn:2:118679:124690,CCc1c(C)ncnc1N1CC(NC(C)SCC#Cc2ccsc2C(C)=O)C1,JJUZCJLUJXCXQE-UHFFFAOYSA-N
rxn:2:93935:159258,Cc1cccc2c(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)c[nH]c12,HIWQDNJSUQRLKJ-UHFFFAOYSA-N
rxn:2:114914:169604,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)cn2c1,UMLCFUIFDARTDR-UHFFFAOYSA-N
rxn:2:134374:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2c(=O)[nH]cnc2s1,LUIIZTQBMHFVBF-UHFFFAOYSA-N
rxn:2:159695:157403,CCc1nn(-c2ccnc(C(C)C)c2)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,WVQHXDZETLEHKM-UHFFFAOYSA-N
rxn:2:94683:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(C)ncn2)C1,OIJIWQWICQZUKP-UHFFFAOYSA-N
rxn:2:114914:156548,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cccc5nsnc45)s3)cn2c1,VIIOCVRFFOFTDM-UHFFFAOYSA-N
rxn:2:81768:169604,CCc1nc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)ccc1OC,PCMSDZUUFZCHMR-UHFFFAOYSA-N
rxn:2:114027:166234,CC(NCc1cc2[nH]ccc2s1)c1cnc(-c2ccc3ncsc3c2)s1,SLJOCQNGZRJTKP-UHFFFAOYSA-N
rxn:2:85085:159258,Cc1nc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)sc1C(C)F,FBPOEKCTYQIECC-UHFFFAOYSA-N
rxn:2:110156:169604,CC(NCCc1c[nH]nc1C1CC1)c1ccc(-c2ccc3ncsc3c2)s1,HMAYHVAQCRTQOV-UHFFFAOYSA-N
rxn:2:103919:137856,CCc1nccc(N(C)CCNC(C)SCCC#Cc2ccsc2C(C)=O)n1,ZQTWAUVOUHPNJP-UHFFFAOYSA-N
rxn:2:135306:169604,CC(NCCc1nc2c(o1)CCSC2)c1ccc(-c2ccc3ncsc3c2)s1,JLCINDLRCUJVFP-UHFFFAOYSA-N
rxn:2:123786:169604,CC(NCC#Cc1cncn1C)c1ccc(-c2ccc3ncsc3c2)s1,KEJQHHVLLRMFQH-UHFFFAOYSA-N
rxn:2:161447:157403,CCc1cc(-n2cc(CNC(C)c3ccc(-c4ncncc4OC)s3)c(C(C)C)n2)ccn1,AJNQNKDMEPFWFK-UHFFFAOYSA-N
rxn:2:67354:169604,CC(NCc1cc(-c2ccco2)n[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,KVGVPDBCMDVBOX-UHFFFAOYSA-N
rxn:2:133597:156548,Cc1csc(C#CCNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,ZKUKNVWPZHHSHQ-UHFFFAOYSA-N
rxn:2:152489:166234,CC(NCCc1cn2c(-c3cn[nH]c3)csc2n1)c1cnc(-c2ccc3ncsc3c2)s1,HTBSZQFOUSEJQS-UHFFFAOYSA-N
rxn:2:109218:159258,Cc1cc(C)c2nc(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)[nH]c2c1,XVZPNPMSGMPHDE-UHFFFAOYSA-N
rxn:2:122532:159258,Cc1nc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)sc1C(C)(F)F,KSRBRGJLTXULFX-UHFFFAOYSA-N
rxn:2:131316:159258,CCn1cncc1CCCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,VHENTHJHCBMTED-UHFFFAOYSA-N
rxn:2:106387:137856,CC(=O)c1sccc1C#CCCSC(C)N[C@H]1CCN(c2cc(C)ncn2)C1,OIJIWQWICQZUKP-NNBQYGFHSA-N
rxn:5:194936:223320:229031,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccc(C)cc1F,XTHFTVYZIGGLMR-UHFFFAOYSA-N
rxn:5:194936:223320:229037,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccc(C)c(F)c1,UHMUHBGORLXCSI-UHFFFAOYSA-N
rxn:5:194936:223404:228641,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)c(C)cc1F,XOFBHCZGNFWVBM-UHFFFAOYSA-N
rxn:5:194936:223320:228827,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(F)c(F)cc1C,JHSHASQTVXTXSB-UHFFFAOYSA-N
rxn:5:194936:229311:228778,C#Cc1ncc(-c2cnc(C)s2)cc1-c1cccc(OC)c1F,RDCPZOYYMGIBIB-UHFFFAOYSA-N
rxn:5:194936:223320:228825,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(F)c(C)cc1F,YQPFQPJWPGXXSH-UHFFFAOYSA-N
rxn:5:194936:223464:228923,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(SC)ccnc1F,SAAKWVSALFOUEQ-UHFFFAOYSA-N
rxn:5:194936:223466:228588,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccnc(C#CC)c1,WQGKAIPNGKSSJW-UHFFFAOYSA-N
rxn:5:194936:223468:226847,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C(F)(F)F)cnc1SC,PKHYAITXLBHVPE-UHFFFAOYSA-N
rxn:5:194949:228049:228420,CSc1c(F)cc(-c2cccc(C#N)c2-c2ccc3nc(C)cn3c2)cc1F,LFRIDDCUBYUVTR-UHFFFAOYSA-N
rxn:5:194936:223315:228923,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1c(SC)ccnc1F,NOYYXATUOBFVIP-UHFFFAOYSA-N
rxn:5:194936:228312:227346,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1c(F)cc(CCC)cc1F,VDMRNOBQEVAASW-UHFFFAOYSA-N
rxn:5:194936:229009:228913,C#Cc1ncc(-c2cc(C3CC3)cs2)cc1-c1ccnc(OC)c1F,OLFGFVUQIBUDST-UHFFFAOYSA-N
rxn:5:194936:223320:228826,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(C)c(F)cc1F,MMMYOMOVNQVQLS-UHFFFAOYSA-N
rxn:5:194936:229313:226326,C#Cc1ncc(-c2cc(C)ns2)cc1-c1cccc(C2(C#N)CC2)c1F,WWKZPBICKSFMND-UHFFFAOYSA-N
rxn:5:194936:229212:228475,C#Cc1ncc(-c2cnccc2C)cc1-c1cccc([N+](=O)[O-])c1F,LPYGZVQFEOSVQE-UHFFFAOYSA-N
rxn:5:194936:223465:225603,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cccc(C2(C#N)CCC2)c1F,SCPBAKMWTKEGFX-UHFFFAOYSA-N
rxn:5:194936:223216:227503,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1cc(OC(C)C)ncc1F,PFNVSCXXOONFMG-UHFFFAOYSA-N
rxn:5:194936:229313:228917,C#Cc1ncc(-c2cc(C)ns2)cc1-c1cnc(F)c(OC)c1,BKGPXDONKZJLBF-UHFFFAOYSA-N
rxn:5:194936:223235:228913,C#Cc1ncc(-c2ccc(-c3cn[nH]c3)cc2)cc1-c1ccnc(OC)c1F,COAJTTGDVKYZSX-UHFFFAOYSA-N
rxn:5:194936:228859:227780,C#Cc1ncc(-c2cccc3nsnc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ORMVTKQWZFCTAI-UHFFFAOYSA-N
rxn:5:194936:228312:229283,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1ccncc1,FPDALSVYPWSRIP-UHFFFAOYSA-N
rxn:5:194936:223466:227392,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cncc(-n2cccc2)c1,LPYJHQVHVZOOPB-UHFFFAOYSA-N
rxn:5:194936:223463:227429,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cncc(-c2cccs2)c1,XZFRYHKHLBUQBJ-UHFFFAOYSA-N
rxn:5:194936:223404:227651,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2nccs2)c1,LUDUKBAYKAHTKN-UHFFFAOYSA-N
rxn:5:194936:223461:227653,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1cncc(-c2cscn2)c1,LOGIOLFFGCZAHL-UHFFFAOYSA-N
rxn:5:194936:229058:229100,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccnc(C)c1F,NKSDMASORBPPEI-UHFFFAOYSA-N
rxn:5:181432:228419:228319,COc1nccc(-c2cccc(C3CC3)c2-c2cc(F)c(SC)cc2F)c1OC,YOBLWRHHIGBPIG-UHFFFAOYSA-N
rxn:5:180883:228319:228399,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(OC)c(F)c1,DQZKXZRUZCGVSF-UHFFFAOYSA-N
rxn:5:180883:228996:228419,C#Cc1cccc(-c2ccnc(CC)c2)c1-c1cc(F)c(SC)cc1F,BDATYCDDORVPRR-UHFFFAOYSA-N
rxn:5:194936:228673:228406,C#Cc1ncc(-c2cccc3nscc23)cc1-c1c(F)ccc(OC)c1F,WWARCICLWOORFT-UHFFFAOYSA-N
rxn:5:180883:228319:228646,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(C)c(C)c(F)c1,WHEPEUSOCRSXCH-UHFFFAOYSA-N
rxn:5:194936:223466:227443,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cncc(-c2ccsc2)c1,WKIMDRNTMXNQTH-UHFFFAOYSA-N
rxn:5:194936:223324:227546,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cccc(C(=O)OC)c1F,AIKLPOFXJMJNJJ-UHFFFAOYSA-N
rxn:5:194936:229065:226854,C#Cc1ncc(-c2ccnc(C#N)c2)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],HXKPTGLHCBHGMA-UHFFFAOYSA-N
rxn:5:194936:223315:226854,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],CPFOKJNOKGDQSG-UHFFFAOYSA-N
rxn:5:194936:229334:226326,C#Cc1ncc(-c2cnoc2)cc1-c1cccc(C2(C#N)CC2)c1F,GYHWTBLKFMWOPK-UHFFFAOYSA-N
rxn:5:194936:229345:226326,C#Cc1ncc(-c2ccno2)cc1-c1cccc(C2(C#N)CC2)c1F,FYLZXDIAIQQBOX-UHFFFAOYSA-N
rxn:5:194936:229305:226326,C#Cc1ncc(-c2cn(C)cn2)cc1-c1cccc(C2(C#N)CC2)c1F,KBWWVXFSWIJAFF-UHFFFAOYSA-N
rxn:5:194936:229341:226326,C#Cc1ncc(-c2ccon2)cc1-c1cccc(C2(C#N)CC2)c1F,QCJTVRHKCXEUSH-UHFFFAOYSA-N
rxn:5:194936:223456:227989,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#CC)ccc1F,SNUWHKGYXIDOLD-UHFFFAOYSA-N
rxn:5:194936:229299:226326,C#Cc1ncc(-c2ccn(C)n2)cc1-c1cccc(C2(C#N)CC2)c1F,TVMVJUVKCBSUKU-UHFFFAOYSA-N
rxn:5:194936:223456:229042,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C)c1F,ZVHMVWVXZQUTAI-UHFFFAOYSA-N
rxn:5:194936:223456:228805,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(SC)c1F,DZBYWHLFGNPSHK-UHFFFAOYSA-N
rxn:5:194936:223324:228375,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(F)ccc(C#N)c1F,LXKSSFFADXJCCU-UHFFFAOYSA-N
rxn:5:194936:223414:227780,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,AWNUDFRGPJEQDW-UHFFFAOYSA-N
rxn:5:194936:223315:229191,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1c(F)ccnc1F,QEFREEFZCOQALR-UHFFFAOYSA-N
rxn:5:194936:223214:227780,C#Cc1ncc(-c2ccc3c(c2)CCNC3=O)cc1-c1c(F)ccc([N+](=O)[O-])c1F,NODIQJWPVKYYRL-UHFFFAOYSA-N
rxn:5:194936:223418:227780,C#Cc1ncc(-c2c[nH]cc3nccc2-3)cc1-c1c(F)ccc([N+](=O)[O-])c1F,LCXRPPSKLURSGU-UHFFFAOYSA-N
rxn:5:194936:223469:227989,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(C#CC)ccc1F,WVHYQQZXERBXOD-UHFFFAOYSA-N
rxn:5:194936:223464:228375,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)ccc(C#N)c1F,ZXPQNYYMPLQYAA-UHFFFAOYSA-N
rxn:5:194936:223341:227780,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)ccc([N+](=O)[O-])c1F,FARMTUOJRQRBGK-UHFFFAOYSA-N
rxn:5:182646:228319:228825,COc1nccc(-c2ccc3occc3c2-c2cc(F)c(C)cc2F)c1OC,ZEPVMTVCCWQZOG-UHFFFAOYSA-N
rxn:5:194949:228009:228046,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc(C4CC4)c(F)c3)ccnc21,GUXHZCQGIVVCGH-UHFFFAOYSA-N
rxn:5:180883:228764:228408,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1cc(F)c(OC)cc1F,ZWDUYRHWIGELRB-UHFFFAOYSA-N
rxn:5:194949:228613:228046,CCc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1F,CGKZEVNGRUMIBM-UHFFFAOYSA-N
rxn:5:194936:223468:227397,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2ccco2)c1,HKLFROLKJOXVRB-UHFFFAOYSA-N
rxn:5:194936:228584:227780,C#Cc1ncc(-c2ccnc(C3CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,PULHIYPTLIKVBL-UHFFFAOYSA-N
rxn:5:194949:228646:228046,Cc1cc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc(F)c1C,AGCXFSIXXQXCRL-UHFFFAOYSA-N
rxn:5:194936:227036:227780,C#Cc1ncc(-c2cc(C3CC3)ccc2C#N)cc1-c1c(F)ccc([N+](=O)[O-])c1F,VEKASXMPJKSFBR-UHFFFAOYSA-N
rxn:5:194949:228408:228046,COc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1F,LNQLGGXNOPDWOD-UHFFFAOYSA-N
rxn:5:182646:228319:229031,COc1nccc(-c2ccc3occc3c2-c2ccc(C)cc2F)c1OC,MNHQEKNXOAWVJF-UHFFFAOYSA-N
rxn:5:194949:228824:228046,Cc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,LCQSKKPARRAOIO-UHFFFAOYSA-N
rxn:5:180883:228319:228988,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)c(C)c1,JCFNTQNGMZZKTH-UHFFFAOYSA-N
rxn:5:182646:228319:228824,COc1nccc(-c2ccc3occc3c2-c2c(F)cc(C)cc2F)c1OC,WILXSGGTNZJZFN-UHFFFAOYSA-N
rxn:5:194949:229037:228046,Cc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1F,VEVOSIMTGFEFBI-UHFFFAOYSA-N
rxn:5:194936:227988:227780,C#Cc1ncc(-c2cccc(C3CC3)c2F)cc1-c1c(F)ccc([N+](=O)[O-])c1F,JXGTZHOBDDNFIN-UHFFFAOYSA-N
rxn:5:194936:227837:227780,C#Cc1ncc(-c2cc(C)cc(C3CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,QWPIKKVWXXXUFB-UHFFFAOYSA-N
rxn:5:180883:228319:228976,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc2c(c1)C=C2,DHOVXYFFVJQJGT-UHFFFAOYSA-N
rxn:5:194949:228434:228046,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc(C(F)F)c(F)c3)ccnc21,BSYBFQDMFKZNTO-UHFFFAOYSA-N
rxn:5:194936:227035:227780,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,IQPFWFKCNWVGGY-UHFFFAOYSA-N
rxn:5:194949:228396:228046,COc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,KVBXMHZUPGLVQX-UHFFFAOYSA-N
rxn:5:179174:228319:228792,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)c(F)c1,ZKAWZHRZMWKQEJ-ACCUITESSA-N
rxn:5:194936:223404:227650,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2cncs2)c1,GANCELMEDIQVBV-UHFFFAOYSA-N
rxn:5:179174:228319:228791,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)cc1F,OWAPSFYQLNXEQH-ACCUITESSA-N
rxn:5:194936:229227:228473,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1cc([N+](=O)[O-])ccc1F,XFQZYBOVFKYCQY-UHFFFAOYSA-N
rxn:5:194936:223464:227035,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C#N)cc(C2CC2)c1,JHFQTSZLAOMOTJ-UHFFFAOYSA-N
rxn:5:194936:223341:228999,C#Cc1cncc(-c2cc(-c3ccc4c(c3)CC(=O)N4)cnc2C#C)c1,HMTOXJYMPSPPKR-UHFFFAOYSA-N
rxn:5:194936:223320:228923,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(SC)ccnc1F,KCCYRYBQNZRDRW-UHFFFAOYSA-N
rxn:5:182507:229234:228319,COc1nccc(-c2cccc(C)c2-c2ccc(SC)s2)c1OC,NGIBIHNCZWUKQH-UHFFFAOYSA-N
rxn:5:180883:229064:228419,C#Cc1cccc(-c2ccnn2C2CC2)c1-c1cc(F)c(SC)cc1F,PIWCEFNLJQWOJF-UHFFFAOYSA-N
rxn:5:180878:228825:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(C)cc1F,XKMFOASVOJYOBZ-UHFFFAOYSA-N
rxn:5:180883:229073:229050,C#Cc1cccc(-c2ccncc2OC)c1-c1cc2sccc2s1,CENCNECFRBDFSJ-UHFFFAOYSA-N
rxn:5:194936:229331:225866,C#Cc1ncc(-c2cccs2)cc1-c1cncc(-n2ccccc2=O)c1,AFDOFRRSJOBPDK-UHFFFAOYSA-N
rxn:5:194947:229073:228420,COc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(SC)c(F)c1,IQPDPRDGFBJKRI-UHFFFAOYSA-N
rxn:5:181285:228046:228625,CCc1ccc(-c2c(CC)cccc2-c2ccnc3c2ccn3C)c(F)c1,PESIUFUSDWNMOO-UHFFFAOYSA-N
rxn:5:194936:223463:228079,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc2c1COC2=O,RTJWZADFOQFUTB-UHFFFAOYSA-N
rxn:5:194936:223468:226433,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(-c2cncs2)c1,ADBILHCMEXDTIY-UHFFFAOYSA-N
rxn:5:191236:229073:228419,COc1cnccc1-c1cccc(SC#N)c1-c1cc(F)c(SC)cc1F,DJDIWTSQPHBRDY-UHFFFAOYSA-N
rxn:5:180878:228429:228764,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1c(F)ccc(SC)c1F,VVFVDWXEMFJXDS-UHFFFAOYSA-N
rxn:5:194947:228046:228777,COc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,ZCWJPEVAXGAPLY-UHFFFAOYSA-N
rxn:5:194936:228925:229177,C#Cc1ncc(-c2cc(SC)cnc2F)cc1-c1c(F)cncc1F,LACRIKKVMZHGMG-UHFFFAOYSA-N
rxn:5:194936:229051:227780,C#Cc1ncc(-c2cnn(CCC)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,YGEZLPXLUGCONQ-UHFFFAOYSA-N
rxn:5:182506:228046:228824,Cc1cc(F)c(-c2c(C)cccc2-c2ccnc3c2ccn3C)c(F)c1,KLIKZKVEGKOVHR-UHFFFAOYSA-N
rxn:5:181279:227980:228046,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)cc1F,CTZMLNUNNWSBIA-UHFFFAOYSA-N
rxn:5:180878:229050:228914,C#Cc1cccc(-c2ccnc(F)c2OC)c1-c1cc2sccc2s1,WFBDKPOHTQKJHZ-UHFFFAOYSA-N
rxn:5:194936:228661:227780,C#Cc1ncc(-c2ccc3ncsc3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,UJRHCOWJFWCLSN-UHFFFAOYSA-N
rxn:5:180883:228825:228046,C#Cc1cccc(-c2cc(F)c(C)cc2F)c1-c1ccnc2c1ccn2C,RIJZALXGAFYGFK-UHFFFAOYSA-N
rxn:5:194936:229331:228768,C#Cc1ncc(-c2cccs2)cc1-c1cc(CC)ncc1F,AYKGKAYTCXVXMG-UHFFFAOYSA-N
rxn:5:194936:223467:226433,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cc(C)cc(-c2cncs2)c1,ZOTBBIYXYIZKET-UHFFFAOYSA-N
rxn:5:194936:228719:229273,C#Cc1ncc(-c2cc(C#N)ncc2C)cc1-c1scnc1OC,YPZBOTBHARLSRG-UHFFFAOYSA-N
rxn:5:194936:223232:227759,C#Cc1ncc(-c2cccc(-c3cc[nH]n3)c2)cc1-c1c(F)cc(F)c(OC)c1F,WDEZXTUPVCJKCF-UHFFFAOYSA-N
rxn:5:194936:223335:228443,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1ccc(F)c(SC)c1F,ZZCYWSSRHQLOCT-UHFFFAOYSA-N
rxn:5:194936:223464:227401,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(-c2cnco2)c1,DBYNMIZUELOIRN-UHFFFAOYSA-N
rxn:5:194936:229270:228378,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1ccc(C#N)c(F)c1F,IXQYREADIZENCA-UHFFFAOYSA-N
rxn:5:194936:223335:226163,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1cccc(-c2cccnc2)c1,CLPZNQACXAIZJR-UHFFFAOYSA-N
rxn:5:194936:223373:228890,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cnc(F)c(C#N)c1,SRFWPPIRIVLBLD-UHFFFAOYSA-N
rxn:5:194936:223373:228588,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccnc(C#CC)c1,QKRQHBHPVHHRPL-UHFFFAOYSA-N
rxn:5:194936:223320:228132,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cccc(CC#N)c1F,YDOVWFLICJVKLX-UHFFFAOYSA-N
rxn:5:194936:223320:228204,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(C)cc(C#N)c1F,SJXHHUYDFZATBA-UHFFFAOYSA-N
rxn:5:194936:223468:228412,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(OC)c(F)cc1F,OIGUSSLLZYBDRV-UHFFFAOYSA-N
rxn:5:194936:223373:227425,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc(-c2cncs2)c1,HBRYNCFPRVTXIA-UHFFFAOYSA-N
rxn:5:194936:223469:227122,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc(-c2ccco2)c1,HZJYPMWCMSADRL-UHFFFAOYSA-N
rxn:5:196350:227968:223456,O=c1ccc(-c2cccc(-c3cc(-c4cnccc4C4CCC4)ccn3)c2)n[nH]1,ZHXATGRVDKSOBZ-UHFFFAOYSA-N
rxn:5:194949:227989:228588,CC#Cc1ccc(F)c(-c2c(C#N)cccc2-c2ccnc(C#CC)c2)c1,WSGAEELHRITMID-UHFFFAOYSA-N
rxn:5:194936:223464:226598,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(OC(C)C)c(F)cc1F,GIJJZNJXGNDKEU-UHFFFAOYSA-N
rxn:5:199055:223456:226915,Cc1cc(-c2ccc(C3CCCC3)cc2)nc2cc(-c3ccc(=O)[nH]n3)ccc12,PKSNUUXMWRKMRJ-UHFFFAOYSA-N
rxn:5:194936:229227:228375,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1c(F)ccc(C#N)c1F,ZBGXXVVSXOAWSH-UHFFFAOYSA-N
rxn:5:198543:223456:228218,O=c1ccc(-c2cc(-c3cc(C4CC4)ncc3F)c3[nH]ccc3c2)n[nH]1,IMIPIWWRRXVWJH-UHFFFAOYSA-N
rxn:5:194936:228711:223373,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1c(F)ccc2[nH]ncc12,QFIJHVLYFXGZRC-UHFFFAOYSA-N
rxn:5:194936:227383:228403,C#Cc1ncc(-c2cccc(-n3ccnc3)c2)cc1-c1ccc(F)c(OC)c1F,WTRWXVVCWKZGIF-UHFFFAOYSA-N
rxn:5:194949:228406:228046,COc1ccc(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c1F,FVSJESJBHXOJHE-UHFFFAOYSA-N
rxn:5:194936:229230:228403,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1ccc(F)c(OC)c1F,DNPGHSZRKBWPSA-UHFFFAOYSA-N
rxn:5:194936:223315:228243,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cccc(C(C)=O)c1F,GIGRCGUUQWOGLQ-UHFFFAOYSA-N
rxn:5:194936:223463:226854,C#Cc1ncc(-c2ccc[nH]2)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],XEQXMJALYZIWID-UHFFFAOYSA-N
rxn:5:194936:223463:228805,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(SC)c1F,HAWVERCBBDHXKR-UHFFFAOYSA-N
rxn:5:198660:228628:227780,O=[N+]([O-])c1ccc(F)c(-c2ccc(-c3cc(C4CCC4)cs3)c3cnccc23)c1F,OAFJWZHUKSBEFW-UHFFFAOYSA-N
rxn:5:198281:228628:227780,Cc1ncc(-c2cc(C3CCC3)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,NGALQMWFGZHRKN-UHFFFAOYSA-N
rxn:5:194936:228694:227780,C#Cc1ncc(-c2cc(N(C)CC)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,YFHZOURTJFAOAB-UHFFFAOYSA-N
rxn:5:194936:223469:226326,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc(C2(C#N)CC2)c1F,UYECCEDCRZKWOT-UHFFFAOYSA-N
rxn:5:194936:229271:227780,C#Cc1ncc(-c2cc(OC)ns2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,OAXYVENNBZOLHM-UHFFFAOYSA-N
rxn:5:194936:223412:227780,C#Cc1ncc(-c2nc3ccccc3[nH]2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,NPXRDEIESOJTQF-UHFFFAOYSA-N
rxn:5:194936:223416:227780,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,QTMGMBXPRXIUET-UHFFFAOYSA-N
rxn:5:194936:223464:227117,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C2CC2)cc(C)c1F,SGVOOCDWPQSPLX-UHFFFAOYSA-N
rxn:5:194936:223464:227107,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C)cc(C2CC2)c1F,RHCAJEZVMODIBW-UHFFFAOYSA-N
rxn:5:194936:223463:227546,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(C(=O)OC)c1F,JKXIKEDRVOOQTL-UHFFFAOYSA-N
rxn:5:194936:223149:227780,C#Cc1ncc(-c2cc3[nH]ncc3cc2OCC)cc1-c1c(F)ccc([N+](=O)[O-])c1F,DCCPDEGYDJOVSG-UHFFFAOYSA-N
rxn:5:194936:229272:227780,C#Cc1ncc(-c2cnc(OC)s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,HXUOACWDQLCOGY-UHFFFAOYSA-N
rxn:5:194936:227414:227780,C#Cc1ncc(-c2ccc(-c3ccncc3)s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZKUPTWUYBMYBGQ-UHFFFAOYSA-N
rxn:5:194936:223402:227780,C#Cc1ncc(-c2ccc3[nH]ncc3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,RVEGAKTZECXOIX-UHFFFAOYSA-N
rxn:5:194936:229065:228243,C#Cc1ncc(-c2ccnc(C#N)c2)cc1-c1cccc(C(C)=O)c1F,LSLRHIKOZZXZOL-UHFFFAOYSA-N
rxn:5:194936:229207:227780,C#Cc1ncc(-c2ccnc(C)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,FFORBDPDNQVBPI-UHFFFAOYSA-N
rxn:5:194936:223393:227780,C#Cc1ncc(-c2c[nH]c3ccccc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,OJAGYQMUJDCQDK-UHFFFAOYSA-N
rxn:5:181432:228419:229177,CSc1cc(F)c(-c2c(-c3c(F)cncc3F)cccc2C2CC2)cc1F,ZZRRSVOZHWKHPD-UHFFFAOYSA-N
rxn:5:194936:227921:228475,C#Cc1ncc(-c2cccc(C(C)OC)c2)cc1-c1cccc([N+](=O)[O-])c1F,UFOZXOWOXQBUCS-UHFFFAOYSA-N
rxn:5:194936:223464:227429,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(-c2cccs2)c1,VNECEFFXKNCMIM-UHFFFAOYSA-N
rxn:5:194936:223300:227667,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1c(F)ccc(C(C)=O)c1F,JYZMWBGFAIFFNM-UHFFFAOYSA-N
rxn:5:181432:228419:228913,COc1nccc(-c2cccc(C3CC3)c2-c2cc(F)c(SC)cc2F)c1F,VQHKHUPWMSRZMI-UHFFFAOYSA-N
rxn:5:180878:223338:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1cc(F)cc2[nH]ccc12,XJGNKRDMNATMCW-UHFFFAOYSA-N
rxn:5:180883:223444:228791,C#Cc1cccc(-c2ccnc(NC)c2)c1-c1ccc(SC)cc1F,DWIMJJZBHYFGRA-UHFFFAOYSA-N
rxn:5:180878:228792:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1ccc(SC)c(F)c1,KFCFFTSYXUKTSD-UHFFFAOYSA-N
rxn:5:181279:228419:229259,CCc1cccc(-c2ccnc(F)c2)c1-c1cc(F)c(SC)cc1F,OMJZOVGEWXCEKL-UHFFFAOYSA-N
rxn:5:194936:223468:228377,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc([N+](=O)[O-])c1,JDGFEPRZOAKGJR-UHFFFAOYSA-N
rxn:5:181279:228625:228319,CCc1ccc(-c2c(CC)cccc2-c2ccnc(OC)c2OC)c(F)c1,SSYFLUAZNBLWGX-UHFFFAOYSA-N
rxn:5:195077:228046:228419,CSc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)cccc2[N+](=O)[O-])cc1F,XYUUWIFSECAWHT-UHFFFAOYSA-N
rxn:5:182507:228791:228046,CSc1ccc(-c2c(C)cccc2-c2ccnc3c2ccn3C)c(F)c1,ROBYJSLHMHDBRM-UHFFFAOYSA-N
rxn:5:194936:223468:228397,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)c(F)c(OC)c1,KKEWAWIQXVGYAV-UHFFFAOYSA-N
rxn:5:179174:228046:228429,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)ccc(SC)c1F,GKYWDDHWCZCRKK-SDNWHVSQSA-N
rxn:5:194936:223464:227414,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(-c2ccncc2)s1,LLOULZFCWAMDGN-UHFFFAOYSA-N
rxn:5:180883:229026:228419,C#Cc1cccc(-c2cc(C)ncc2C)c1-c1cc(F)c(SC)cc1F,RYLAQXRPDFWVSS-UHFFFAOYSA-N
rxn:5:194936:229313:228403,C#Cc1ncc(-c2cc(C)ns2)cc1-c1ccc(F)c(OC)c1F,SHIJWJRARMATLR-UHFFFAOYSA-N
rxn:5:180883:228319:228511,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)cc1,DJPLROULKXWDIV-UHFFFAOYSA-N
rxn:5:180883:228319:228366,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cnc(N(C)C)c(F)c1,OQMNQFPCXMUGNV-UHFFFAOYSA-N
rxn:5:180883:228768:228419,C#Cc1cccc(-c2cc(CC)ncc2F)c1-c1cc(F)c(SC)cc1F,RERWDYQGLYZZJV-UHFFFAOYSA-N
rxn:5:194949:228503:228046,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc4c(c3)CCC4)ccnc21,GRPYCNSHXODGIC-UHFFFAOYSA-N
rxn:5:194936:223464:227645,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(-c2ccncn2)s1,CNRFMNLYNPOTJC-UHFFFAOYSA-N
rxn:5:180883:228657:228419,C#Cc1cccc(-c2cccn3nccc23)c1-c1cc(F)c(SC)cc1F,VRTRNRIMDVIKRL-UHFFFAOYSA-N
rxn:5:180883:223326:228419,C#Cc1cccc(-c2cccc3c(C)n[nH]c23)c1-c1cc(F)c(SC)cc1F,YKYBGQSPCVRDNE-UHFFFAOYSA-N
rxn:5:180883:227649:228419,C#Cc1cccc(-c2ccnc(-c3nccs3)c2)c1-c1cc(F)c(SC)cc1F,OOKXYTYHWJRGDA-UHFFFAOYSA-N
rxn:5:194936:229010:228475,C#Cc1ncc(-c2cc(C(C)C)cs2)cc1-c1cccc([N+](=O)[O-])c1F,ODBOPNRIAYFIKF-UHFFFAOYSA-N
rxn:5:194936:229058:229091,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccoc1C(C)=O,VEXGLHUHIISMTC-UHFFFAOYSA-N
rxn:5:194936:223373:228671,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc2oncc12,XIGCGOWQBHYEIQ-UHFFFAOYSA-N
rxn:5:194936:228711:228732,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cccc(C#N)c1F,ISZYRRXWJWAXJW-UHFFFAOYSA-N
rxn:5:194936:223331:223465,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1ccn[nH]1,XYSOOHMILDCYDH-UHFFFAOYSA-N
rxn:5:194936:229058:229114,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cc(C)ncc1F,TYUNCLWJUHZFFB-UHFFFAOYSA-N
rxn:5:181285:229071:228419,CCc1cccc(-c2ccnc(OC)c2)c1-c1cc(F)c(SC)cc1F,PEOYAMFMXSICDY-UHFFFAOYSA-N
rxn:5:194936:228711:229239,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1sccc1SC,FIWHYMXCYRTHOM-UHFFFAOYSA-N
rxn:5:194936:223468:228462,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(OC(F)F)c1,UMNRDIODZRGSKI-UHFFFAOYSA-N
rxn:5:194936:228018:227780,C#Cc1ncc(-c2cc(F)cc(C3CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,HEYQMPFGTWDKDX-UHFFFAOYSA-N
rxn:5:180883:228764:227999,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc(C(C)C)cc1F,IHMALQFSUJBTPB-UHFFFAOYSA-N
rxn:5:194936:223468:226379,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2cccnc2)c1,SUMLTZIMWRTMFC-UHFFFAOYSA-N
rxn:5:194936:223468:226367,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(-c2cccnc2)c1,VGCPFTSNINJBRF-UHFFFAOYSA-N
rxn:5:194936:227827:227780,C#Cc1ncc(-c2cc(C3CC3)ccc2C)cc1-c1c(F)ccc([N+](=O)[O-])c1F,OOAPXPGXMCRVFP-UHFFFAOYSA-N
rxn:5:182646:228319:228625,CCc1ccc(-c2c(-c3ccnc(OC)c3OC)ccc3occc23)c(F)c1,FERVJAGUOFIKBQ-UHFFFAOYSA-N
rxn:5:194936:227408:227780,C#Cc1ncc(-c2cc(C3CCC3)ncc2F)cc1-c1c(F)ccc([N+](=O)[O-])c1F,JTSGALZIJKXMAO-UHFFFAOYSA-N
rxn:5:180883:228764:228825,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1cc(F)c(C)cc1F,YRJHQTJYFQFNJQ-UHFFFAOYSA-N
rxn:5:194936:223468:226387,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(-c2ccncc2)c1,DEWSMLNMXDTMSH-UHFFFAOYSA-N
rxn:5:194936:227997:227780,C#Cc1ncc(-c2cc(C3CC3)ccc2F)cc1-c1c(F)ccc([N+](=O)[O-])c1F,IMHGPDSMLDYIPK-UHFFFAOYSA-N
rxn:5:180883:228319:228521,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(C)c(C)c(C)c1,KJRLGINZVFNNKU-UHFFFAOYSA-N
rxn:5:194936:223468:227083,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-n2cccc2)c1,HBEOMOYDQQAOJL-UHFFFAOYSA-N
rxn:5:194936:223468:227134,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2ccoc2)c1,WOLFDBMNXHYWPT-UHFFFAOYSA-N
rxn:5:182646:228319:228437,COc1nccc(-c2ccc3occc3c2-c2ccc(C(F)F)cc2F)c1OC,OEWBNAWTNMJSGO-UHFFFAOYSA-N
rxn:5:180883:228764:227980,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc(C2CC2)cc1F,LZLIHFSRKLUHCA-UHFFFAOYSA-N
rxn:5:180883:228319:228764,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccnc(OC)c1C,YZRVPAAEOUYYMC-UHFFFAOYSA-N
rxn:5:194936:223468:226394,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(-c2ccccn2)c1,YRWUKMXCNBGPCJ-UHFFFAOYSA-N
rxn:5:180883:228319:229002,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(OC)cc1,MJZZDNWWWCKXCT-UHFFFAOYSA-N
rxn:5:180883:228764:228824,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1c(F)cc(C)cc1F,QAUZNWISCYNGLD-UHFFFAOYSA-N
rxn:5:180883:228319:229199,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)cc1,ATPULDASZRAEAE-UHFFFAOYSA-N
rxn:5:194936:223464:228800,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(F)ccc1SC,RAONSOMALBECHN-UHFFFAOYSA-N
rxn:5:194936:223456:228980,C#Cc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cnc2C#C)c1,KKVZFJDXLAEZOO-UHFFFAOYSA-N
rxn:5:194936:223467:227358,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cc(C)cc(OCC)c1F,JUJOYAIBKNDOKL-UHFFFAOYSA-N
rxn:5:194936:223373:229100,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccnc(C)c1F,KNHXZARZIQBBDC-UHFFFAOYSA-N
rxn:5:194936:229299:228732,C#Cc1ncc(-c2ccn(C)n2)cc1-c1cccc(C#N)c1F,ZEVZXRAXJIORAM-UHFFFAOYSA-N
rxn:5:180883:229073:228420,C#Cc1cccc(-c2ccncc2OC)c1-c1cc(F)c(SC)c(F)c1,KAMUJXKFGWHRHK-UHFFFAOYSA-N
rxn:5:194936:223458:227650,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1cncc(-c2cncs2)c1,CTXJQTMYJZJPOH-UHFFFAOYSA-N
rxn:5:198281:228512:229177,CC#Cc1cccc(-c2cnc(C)c(-c3c(F)cncc3F)c2)c1,PKJKFIMDYVIVTO-UHFFFAOYSA-N
rxn:5:194936:223464:223315,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(C)ccc2[nH]ncc12,ZUZIIKMBGJAZGC-UHFFFAOYSA-N
rxn:5:194949:228419:228735,COc1cncc(C)c1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,BQCDUZCEQNYREJ-UHFFFAOYSA-N
rxn:5:180878:228821:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C)c(F)c1F,AFSOTPGXBMJDKS-UHFFFAOYSA-N
rxn:5:194936:223468:227988,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C2CC2)c1F,GEMWZJMFPQAJEH-UHFFFAOYSA-N
rxn:5:194936:223463:228749,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cc(C#N)ccc1F,SCLBDLSWAWAQRA-UHFFFAOYSA-N
rxn:5:194936:223469:228805,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc(SC)c1F,PWLASOYMEVESDJ-UHFFFAOYSA-N
rxn:5:194949:228649:229100,Cc1cc(C)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(F)c1,YIJIHKWCHAASOA-UHFFFAOYSA-N
rxn:5:194936:223404:227648,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(-c2cncs2)c1,HSVYKZNVJCUBSR-UHFFFAOYSA-N
rxn:5:194936:223397:227780,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1c(F)ccc([N+](=O)[O-])c1F,QNUIPQOQAINAAO-UHFFFAOYSA-N
rxn:5:194936:223341:228204,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cc(C)cc(C#N)c1F,ZFQLHHOALYDMIH-UHFFFAOYSA-N
rxn:5:194936:228018:229177,C#Cc1ncc(-c2cc(F)cc(C3CC3)c2)cc1-c1c(F)cncc1F,XDPZRDDCOTUHAN-UHFFFAOYSA-N
rxn:5:182506:228046:228420,CSc1c(F)cc(-c2c(C)cccc2-c2ccnc3c2ccn3C)cc1F,MELKDIMWRQXTTF-UHFFFAOYSA-N
rxn:5:194949:228792:228688,CCOc1cnccc1-c1cccc(C#N)c1-c1ccc(SC)c(F)c1,WDVUDTNKXJTGQS-UHFFFAOYSA-N
rxn:5:194936:223468:227641,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cn(-c2ccco2)nc1C,QNEIZXZGPMNCNG-UHFFFAOYSA-N
rxn:5:194936:223416:228475,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1cccc([N+](=O)[O-])c1F,UJABZCCUKUCXHI-UHFFFAOYSA-N
rxn:5:194936:223458:229114,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1cc(C)ncc1F,MABGLYJPOLLPCV-UHFFFAOYSA-N
rxn:5:180883:229177:228419,C#Cc1cccc(-c2c(F)cncc2F)c1-c1cc(F)c(SC)cc1F,IRNBSSRRRYSUAB-UHFFFAOYSA-N
rxn:5:194936:229335:225866,C#Cc1ncc(-c2cscn2)cc1-c1cncc(-n2ccccc2=O)c1,USCDHIBGYYFCTA-UHFFFAOYSA-N
rxn:5:194936:228533:227780,C#Cc1ncc(-c2ccc3occc3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,WAVPISQZYKNTMR-UHFFFAOYSA-N
rxn:5:194936:229343:225866,C#Cc1ncc(-c2ccsn2)cc1-c1cncc(-n2ccccc2=O)c1,RCHKIQNUQUTMIB-UHFFFAOYSA-N
rxn:5:194936:223404:226387,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2ccncc2)c1,FZIDDRAWPSTQFX-UHFFFAOYSA-N
rxn:5:194936:226134:223367,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1cnc2[nH]ccc2c1F,ORSUJLHQQPWNGD-UHFFFAOYSA-N
rxn:5:194934:223324:227501,C#Cc1nc(-c2ccc(C=C[N+](=O)[O-])cc2)ccc1-c1cc(C)c2cn[nH]c2c1,NQEAQBLECNTAER-UHFFFAOYSA-N
rxn:5:181957:228247:223456,CC(=O)c1ccc(F)c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c1,RPGKMGXPTIGCGA-UHFFFAOYSA-N
rxn:5:194936:229263:226326,C#Cc1ncc(-c2cnccc2F)cc1-c1cccc(C2(C#N)CC2)c1F,CRQNYOVCPUCPHD-UHFFFAOYSA-N
rxn:5:194936:223341:228923,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(SC)ccnc1F,XJJPJTDRJZZOAF-UHFFFAOYSA-N
rxn:5:198430:228575:223248,Cc1cc(-c2cc(-c3cnc4[nH]c(=O)ccc4c3)cc3ncoc23)ccc1C#N,RDBJLJOKHGSFMJ-UHFFFAOYSA-N
rxn:5:198527:227944:223456,CC(C)(C)c1cncc(-c2ccc3c(-c4ccc(=O)[nH]n4)c[nH]c3c2)c1,ABJHYOXVRKFFIZ-UHFFFAOYSA-N
rxn:5:194936:223320:228927,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(F)ccnc1OC,QAVBMNAJCMTXFC-UHFFFAOYSA-N
rxn:5:191802:223456:227947,Cc1cc(C#N)cc(C)c1-c1ccc(C=C[N+](=O)[O-])c(-c2ccc(=O)[nH]n2)c1,YAJMGMQCBOWIPP-UHFFFAOYSA-N
rxn:5:194947:229001:227759,CCc1cnccc1-c1cccc(C#N)c1-c1c(F)cc(F)c(OC)c1F,LZEFGRXGRUQOTM-UHFFFAOYSA-N
rxn:5:194936:223373:227401,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc(-c2cnco2)c1,QXKFTLTZFAVQSP-UHFFFAOYSA-N
rxn:5:199272:227206:223456,Cc1cc(-c2ccc3c(c2C)COC3=O)c2nc(C)cc(-c3ccc(=O)[nH]n3)c2c1,PNTGIWXSPNAHFL-UHFFFAOYSA-N
rxn:5:199082:223456:223144,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(N2CCC(O)C2)cc1,KACRBOZVYRNKRU-UHFFFAOYSA-N
rxn:5:194936:223404:229287,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1sccc1C,BQROYDXYOPHYAW-UHFFFAOYSA-N
rxn:5:199082:223456:226064,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C2CCCCC2)cc1,QTHADURMSFFUPW-UHFFFAOYSA-N
rxn:5:194936:229313:223373,C#Cc1ncc(-c2cc(C)ns2)cc1-c1c(F)ccc2[nH]ncc12,ZWTHPCUJPREVEY-UHFFFAOYSA-N
rxn:5:194936:223464:228359,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cnn(-c2ccco2)c1,KBENLSNDTYGBQA-UHFFFAOYSA-N
rxn:5:194936:223392:229177,C#Cc1ncc(-c2ccc3[nH]ccc3c2)cc1-c1c(F)cncc1F,LZLVLUVXZUJCLN-UHFFFAOYSA-N
rxn:5:194936:223338:229177,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1c(F)cncc1F,WAOZVWXMZVMXRH-UHFFFAOYSA-N
rxn:5:194936:223337:229177,C#Cc1ncc(-c2cc3cc[nH]c3cc2F)cc1-c1c(F)cncc1F,HSISNBCRXUMAHW-UHFFFAOYSA-N
rxn:5:194936:223440:229177,C#Cc1ncc(-c2ccc(C3CC3)[nH]2)cc1-c1c(F)cncc1F,FSZGSKVUGMYNTJ-UHFFFAOYSA-N
rxn:5:194936:223260:229177,C#Cc1ncc(-c2cc(F)cc(C(=O)NC)c2)cc1-c1c(F)cncc1F,FMBXYQVBBYDUNP-UHFFFAOYSA-N
rxn:5:194936:223321:229177,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1c(F)cncc1F,HEIHWZAJZXCIMS-UHFFFAOYSA-N
rxn:5:194936:223456:227795,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,DQEOERMBLVJCDW-UHFFFAOYSA-N
rxn:5:194936:227648:227780,C#Cc1ncc(-c2ccnc(-c3cncs3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,UXKGFJQPVMGLCT-UHFFFAOYSA-N
rxn:5:194936:223246:229177,C#Cc1ncc(-c2ccc(OC)c3[nH]ncc23)cc1-c1c(F)cncc1F,JNOCYRFALCPDNR-UHFFFAOYSA-N
rxn:5:194936:222416:229177,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1c(F)cncc1F,YLYZAHZXTZOLGX-UHFFFAOYSA-N
rxn:5:194936:223346:229177,C#Cc1ncc(-c2ccc3c(c2)CNC3=O)cc1-c1c(F)cncc1F,LOZUEAGZKUKHGT-UHFFFAOYSA-N
rxn:5:194936:227450:227780,C#Cc1ncc(-c2cccc(C3CC3(F)F)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,DMCMNLJPBAIJQN-UHFFFAOYSA-N
rxn:5:194936:223315:229177,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1c(F)cncc1F,RQEVGKTXMVFINH-UHFFFAOYSA-N
rxn:5:194936:223192:229177,C#Cc1ncc(-c2ccc(F)c(S(=O)(=O)NC)c2)cc1-c1c(F)cncc1F,IONBWPPOHXJHQQ-UHFFFAOYSA-N
rxn:5:194936:223342:229177,C#Cc1ncc(-c2ccc3c(c2)OCCN3)cc1-c1c(F)cncc1F,CTIPRNCAZMWZBU-UHFFFAOYSA-N
rxn:5:194936:223245:229177,C#Cc1ncc(-c2ccc3[nH]ncc3c2OC)cc1-c1c(F)cncc1F,IKTMPQJPFSUQNC-UHFFFAOYSA-N
rxn:5:194936:229063:227780,C#Cc1ncc(-c2ccncc2C#N)cc1-c1c(F)ccc([N+](=O)[O-])c1F,XAMYWSZDYNKZDP-UHFFFAOYSA-N
rxn:5:194936:223304:229177,C#Cc1ncc(-c2ccc3[nH]c(C)cc3c2)cc1-c1c(F)cncc1F,BHWZDFYJJYYAPG-UHFFFAOYSA-N
rxn:5:194936:227921:227780,C#Cc1ncc(-c2cccc(C(C)OC)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,CGXVWVIDFZXMEY-UHFFFAOYSA-N
rxn:5:180878:229037:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C)c(F)c1,IYSBTQNQYYKIKP-UHFFFAOYSA-N
rxn:5:194936:223316:229191,C#Cc1ncc(-c2ccc3[nH]nc(C)c3c2)cc1-c1c(F)ccnc1F,PUZYPHIWYGTIQC-UHFFFAOYSA-N
rxn:5:180878:228420:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)c(F)c1,ADDCTSHCDRMBCU-UHFFFAOYSA-N
rxn:5:194936:223464:228309,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C#N)nc(OC)c1,VOTYYGGGHQHRPQ-UHFFFAOYSA-N
rxn:5:180878:228977:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc2c(c1)CC2,ADZLDZVYQBFSON-UHFFFAOYSA-N
rxn:5:194936:229058:228980,C#Cc1cccc(-c2cc(-c3cccnc3C#N)cnc2C#C)c1,JYWNXENADKZAOF-UHFFFAOYSA-N
rxn:5:194936:228662:228475,C#Cc1ncc(-c2cc3cnccc3s2)cc1-c1cccc([N+](=O)[O-])c1F,GPMLXXGMKRLYGD-UHFFFAOYSA-N
rxn:5:194936:223464:227443,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(-c2ccsc2)c1,LNXLCBFAKAQSRR-UHFFFAOYSA-N
rxn:5:194949:229006:228046,CSc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1,YVNCMIJNAUDXBO-UHFFFAOYSA-N
rxn:5:194936:223464:228435,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(SC)ccc(F)c1F,HOCJVJBHWAFPTQ-UHFFFAOYSA-N
rxn:5:194936:223320:229252,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cccnc1F,XNPDHWYPDBRIOJ-UHFFFAOYSA-N
rxn:5:181432:228009:228046,Cn1ccc2c(-c3cccc(C4CC4)c3-c3ccc(C4CC4)c(F)c3)ccnc21,XKGVJWVXCCTEAD-UHFFFAOYSA-N
rxn:5:194949:228792:228764,COc1nccc(-c2cccc(C#N)c2-c2ccc(SC)c(F)c2)c1C,FVEJTHKYEGXXHZ-UHFFFAOYSA-N
rxn:5:194936:223456:228375,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc(C#N)c1F,LYORSAUXANHHSZ-UHFFFAOYSA-N
rxn:5:180883:229063:228419,C#Cc1cccc(-c2ccncc2C#N)c1-c1cc(F)c(SC)cc1F,YHFWDAWLNCLFQJ-UHFFFAOYSA-N
rxn:5:194936:223414:227795,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1ccc(F)c([N+](=O)[O-])c1F,CHDQRNKBJBXKIJ-UHFFFAOYSA-N
rxn:5:194936:223375:229114,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cc(C)ncc1F,CNYCPVQCCSNUSS-UHFFFAOYSA-N
rxn:5:180883:226460:228419,C#Cc1cccc(-c2ccnc3ccc(OC)nc23)c1-c1cc(F)c(SC)cc1F,XOEVCIPVNJGVPK-UHFFFAOYSA-N
rxn:5:194936:223419:228883,C#Cc1ncc(-c2cc3ccncc3[nH]2)cc1-c1cc(C#N)cnc1F,CPFXIQXKOCWUIL-UHFFFAOYSA-N
rxn:5:194936:229058:229076,C#Cc1ncc(-c2cccnc2C#N)cc1-c1sc(C#N)cc1C,COKUKBMNXUIKJF-UHFFFAOYSA-N
rxn:5:180878:228539:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc2ccsc2c1,PKTPNLKUDIIRHL-UHFFFAOYSA-N
rxn:5:194936:227035:229177,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2)cc1-c1c(F)cncc1F,GGCOSOHFFJWIMG-UHFFFAOYSA-N
rxn:5:181432:228419:228657,CSc1cc(F)c(-c2c(-c3cccn4nccc34)cccc2C2CC2)cc1F,ICALSSYEWVZVJJ-UHFFFAOYSA-N
rxn:5:194936:223466:228071,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc2c1OCCO2,NCXWJHPUYMQFBE-UHFFFAOYSA-N
rxn:5:181285:228764:228419,CCc1cccc(-c2ccnc(OC)c2C)c1-c1cc(F)c(SC)cc1F,VKNWIRAYCHEWGA-UHFFFAOYSA-N
rxn:5:194936:223468:228071,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc2c1OCCO2,LNHRVRPHIUNJOV-UHFFFAOYSA-N
rxn:5:194936:223466:228377,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(C)cc([N+](=O)[O-])c1,KIFXJTHCMZKJJR-UHFFFAOYSA-N
rxn:5:194936:223468:228588,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(C#CC)c1,MKXNTNDPRROALP-UHFFFAOYSA-N
rxn:5:180878:229009:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(C2CC2)cs1,ACGDUSZUTSRNNR-UHFFFAOYSA-N
rxn:5:180878:228009:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)c(F)c1,GPWOQWRLFRKOHY-UHFFFAOYSA-N
rxn:5:194936:223466:227429,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cncc(-c2cccs2)c1,YEYCGIMPBOPTQH-UHFFFAOYSA-N
rxn:5:180878:227980:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)cc1F,UGTWKRAUOOOTMI-UHFFFAOYSA-N
rxn:5:194936:223464:228428,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(OC)cc(F)c1F,NRSHEXDYKLYOOK-UHFFFAOYSA-N
rxn:5:181432:228419:229207,CSc1cc(F)c(-c2c(-c3ccnc(C)c3)cccc2C2CC2)cc1F,JUKBVOLYSHVHJP-UHFFFAOYSA-N
rxn:5:180878:228532:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc2sccc2c1,RBKIJSLNYXSMPB-UHFFFAOYSA-N
rxn:5:194936:223468:227795,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,LZKUKTRWKKPWOY-UHFFFAOYSA-N
rxn:5:180878:227100:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1c(C)cc(C2CC2)cc1F,DOEROMOTYZWORX-UHFFFAOYSA-N
rxn:5:181285:229114:228419,CCc1cccc(-c2cc(C)ncc2F)c1-c1cc(F)c(SC)cc1F,ZQLGOFKSVCKPCP-UHFFFAOYSA-N
rxn:5:180883:228319:228608,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)cc1OC,IRFSFUSXHHDMAF-UHFFFAOYSA-N
rxn:5:180883:228319:228977,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc2c(c1)CC2,RXBBZQBLQGDTMC-UHFFFAOYSA-N
rxn:5:180883:228764:228406,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1c(F)ccc(OC)c1F,RDZORYSLBASNOB-UHFFFAOYSA-N
rxn:5:194936:228013:227780,C#Cc1ncc(-c2ccc(F)c(C3CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,JJJCRFJBXFQJMA-UHFFFAOYSA-N
rxn:5:182646:228319:228408,COc1cc(F)c(-c2c(-c3ccnc(OC)c3OC)ccc3occc23)cc1F,RQKZVKPWLZIFIJ-UHFFFAOYSA-N
rxn:5:182646:228319:226875,COc1nccc(-c2ccc3occc3c2-c2cc(F)c(OC(F)F)cc2F)c1OC,PIHGJEUQNFVQGO-UHFFFAOYSA-N
rxn:5:194936:223468:228603,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C(C)=O)c1,QPSHKRJNPUSUGZ-UHFFFAOYSA-N
rxn:5:182646:228319:228829,COc1nccc(-c2ccc3occc3c2-c2cc(F)c(C)c(F)c2)c1OC,BFQMIQUKYNWESO-UHFFFAOYSA-N
rxn:5:179174:228046:228777,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(OC)cc1F,MBGZOHQZCSAGGP-SDNWHVSQSA-N
rxn:5:194936:227416:227780,C#Cc1ncc(-c2cc(F)nc(C3CCC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,DXSGKIMTGKYEMW-UHFFFAOYSA-N
rxn:5:194936:223468:226378,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2ccncc2)c1,SPOMOMFUJBTLCW-UHFFFAOYSA-N
rxn:5:194936:223468:227401,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2cnco2)c1,SGHMVTQVYSIODH-UHFFFAOYSA-N
rxn:5:182646:228319:227752,COc1nccc(-c2ccc3occc3c2-c2ccc(C(F)(F)F)cc2F)c1OC,OKKKVRAVJVYMQA-UHFFFAOYSA-N
rxn:5:194936:227117:227780,C#Cc1ncc(-c2cc(C3CC3)cc(C)c2F)cc1-c1c(F)ccc([N+](=O)[O-])c1F,VLYQZZAJLXGTRY-UHFFFAOYSA-N
rxn:5:194936:223468:226165,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2ccccc2)c1,AIHUMKRPZJWYQE-UHFFFAOYSA-N
rxn:5:180883:228319:228519,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(C)cc(C)cc1C,RKQPVFITPKXLFK-UHFFFAOYSA-N
rxn:5:194936:223320:229255,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccncc1F,JMYOMHNMKVFQER-UHFFFAOYSA-N
rxn:5:180883:228319:228982,C#Cc1ccc(-c2c(C#C)cccc2-c2ccnc(OC)c2OC)cc1,SZKGLZVSJPMUMV-UHFFFAOYSA-N
rxn:5:194936:223468:226163,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2cccnc2)c1,UZIBEXOOVOLBEL-UHFFFAOYSA-N
rxn:5:194936:223404:227401,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2cnco2)c1,ONVOUSRVJKIPNE-UHFFFAOYSA-N
rxn:5:194936:223467:226844,C#Cc1ncc(-c2ncc[nH]2)cc1-c1ccnc(C(=O)C(F)(F)F)c1,DJZDHRZZONRHQA-UHFFFAOYSA-N
rxn:5:181285:228046:228613,CCc1ccc(-c2c(CC)cccc2-c2ccnc3c2ccn3C)cc1F,ZQFPUVPWWASKHQ-UHFFFAOYSA-N
rxn:5:194936:229226:228473,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1cc([N+](=O)[O-])ccc1F,RDHXLWHCLZMZJP-UHFFFAOYSA-N
rxn:5:194936:223331:223466,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cn[nH]c1,BJIMBTMIHFKCCE-UHFFFAOYSA-N
rxn:5:194936:223464:226844,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccnc(C(=O)C(F)(F)F)c1,QIJIQVMILQNNOM-UHFFFAOYSA-N
rxn:5:194936:223341:229255,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccncc1F,RKWJMQLOKWSJIW-UHFFFAOYSA-N
rxn:5:191236:228688:228419,CCOc1cnccc1-c1cccc(SC#N)c1-c1cc(F)c(SC)cc1F,CXHHKGHOLFYIDY-UHFFFAOYSA-N
rxn:5:194936:228628:228475,C#Cc1ncc(-c2cc(C3CCC3)cs2)cc1-c1cccc([N+](=O)[O-])c1F,OPVRLSIFYLJQOB-UHFFFAOYSA-N
rxn:5:194936:223465:228913,C#Cc1ncc(-c2ccn[nH]2)cc1-c1ccnc(OC)c1F,RYVBWQPDQPGULW-UHFFFAOYSA-N
rxn:5:194936:223462:228923,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1c(SC)ccnc1F,JAFPRXASYBWOBW-UHFFFAOYSA-N
rxn:5:198280:229177:223341,Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)cncc1F,JOYBCAQZAROHGJ-UHFFFAOYSA-N
rxn:5:194936:223319:229137,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1c(F)cccc1F,JYKRJZSFTRINEB-UHFFFAOYSA-N
rxn:5:194936:228767:229177,C#Cc1ncc(-c2cc(F)nc(CC)c2)cc1-c1c(F)cncc1F,DFTBBVPPRZOPQX-UHFFFAOYSA-N
rxn:5:194936:229338:226326,C#Cc1ncc(-c2ccns2)cc1-c1cccc(C2(C#N)CC2)c1F,BNPOWJXIYJFMRN-UHFFFAOYSA-N
rxn:5:181285:228046:228009,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)c(F)c1,YDKJXFFYJRKMHV-UHFFFAOYSA-N
rxn:5:194936:223469:228588,C#Cc1ncc(-c2cc[nH]n2)cc1-c1ccnc(C#CC)c1,DVSIHVXFZGNQAD-UHFFFAOYSA-N
rxn:5:194949:228420:228688,CCOc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(SC)c(F)c1,KGVOKDRUFQQVOO-UHFFFAOYSA-N
rxn:5:194936:223438:227650,C#Cc1ncc(-c2cn[nH]c2C(F)(F)F)cc1-c1cncc(-c2cncs2)c1,CNQIQRJSAGGWCO-UHFFFAOYSA-N
rxn:5:194936:223404:228992,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(C#N)c1,VTLOQMMYZLBHNL-UHFFFAOYSA-N
rxn:5:194936:223468:228342,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(OC(F)F)c1,OLUYAPJUQJWAGV-UHFFFAOYSA-N
rxn:2:71738:159258,Cc1cc2nc(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)[nH]c2cc1C,ZBRPEFYBTRKWKH-UHFFFAOYSA-N
rxn:2:70932:159258,Cc1ccc2[nH]c(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)nc2c1C,JNEVJLOUTKVDCA-UHFFFAOYSA-N
rxn:2:79461:169604,CC(NCc1c[nH][nH]c1=O)c1ccc(-c2ccc3ncsc3c2)s1,CSHWLBZBXQVMRM-UHFFFAOYSA-N
rxn:2:128543:159258,CCn1nc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)cc1CC(C)C,VEFLFRWVVSHXCI-UHFFFAOYSA-N
rxn:2:86297:116388,CC(=O)c1cc(C#CCSC(C)NCc2cnsn2)cs1,RWWHGMOINFOFAB-UHFFFAOYSA-N
rxn:2:86912:159258,CCc1cccc2[nH]c(CNC(C)c3ncc(-c4ccc5ncsc5c4)s3)nc12,DEZGFHYHBNKMGR-UHFFFAOYSA-N
rxn:2:109670:165180,Cc1sccc1C#CCNC(C)c1ccc(-c2ccc3ncoc3c2)s1,WFIDWRLOZAHGOG-UHFFFAOYSA-N
rxn:2:124792:116388,CC(=O)c1cc(C#CCSC(C)NCc2ccn[nH]2)cs1,AHDIERJHPISDAZ-UHFFFAOYSA-N
rxn:2:84783:168476,CC(NCCc1nc(-c2ccsc2)no1)c1ccc(-c2cnc3scnc3c2)s1,HTNYRIYBXCBZPU-UHFFFAOYSA-N
rxn:2:105583:166234,CC(C)Oc1nccc(CNC(C)c2cnc(-c3ccc4ncsc4c3)s2)n1,BLCDEXIPUQAIEZ-UHFFFAOYSA-N
rxn:2:139209:102043,Cc1ccc2c(c1)C(Nc1n[nH]c(=O)[nH]1)CCCC2,XJAZKGGTIIMCIU-UHFFFAOYSA-N
rxn:2:98724:121446,Cc1ncc(-c2ccc(C(C)NCCCc3nc4c(C)c(C)ccc4[nH]3)s2)cn1,IXSNAVBXMPWHMJ-UHFFFAOYSA-N
rxn:2:92660:166234,CSCc1ncc(CCNC(C)c2cnc(-c3ccc4ncsc4c3)s2)cn1,CYSNWPXTXXIPJK-UHFFFAOYSA-N
rxn:2:118607:156548,CC(NCC#Cc1nccc2sccc12)c1ccc(-c2cccc3nsnc23)s1,UVWWMIAPEGJOGP-UHFFFAOYSA-N
rxn:2:125751:170968,CC(NCC#Cc1cscn1)c1ccc(-c2cnc3ccccc3c2)s1,MOROASRBINETGA-UHFFFAOYSA-N
rxn:2:107777:169604,CC(NCCC#Cc1nccn1C)c1ccc(-c2ccc3ncsc3c2)s1,KAVJAKJZYBPHNY-UHFFFAOYSA-N
rxn:2:127741:145816,CCCc1cc(CNC(C)c2cccc(-c3ccc4scnc4c3)n2)nn1CC,MQGYXXISXRWQHB-UHFFFAOYSA-N
rxn:2:72121:171510,CCC(NCCCc1nc(C2CC2)n[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,LJCJKTYDLIWUQV-UHFFFAOYSA-N
rxn:2:81847:133780,CC(=O)c1ccc(C#CCSC(C)NC2CN(c3ncnc4ccsc34)C2)s1,GGYKMDMRKLWIRT-UHFFFAOYSA-N
rxn:2:81847:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CN(c2ncnc3ccsc23)C1,RNMPTTSQUSMPGT-UHFFFAOYSA-N
rxn:2:101450:91380,CC(C)C1(C)CC(Nc2cnsn2)C1,DVGXLFFJENSROU-UHFFFAOYSA-N
rxn:2:90583:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cncc(C)n2)C1,JBYGBPVLUGKMEU-UHFFFAOYSA-N
rxn:2:87228:169604,CC(NCc1cc(C2CC2)n(C)n1)c1ccc(-c2ccc3ncsc3c2)s1,VLMOCHSSVQAHMY-UHFFFAOYSA-N
rxn:2:149062:137856,CC(=O)c1sccc1C#CCCSC(C)N[C@@H]1CCN(c2ncnc3ccccc23)C1,WPKAQZXIMYZRIL-ROPPNANJSA-N
rxn:2:121375:145452,Cc1nc[nH]c1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OHDXHCNHWBYWFG-UHFFFAOYSA-N
rxn:2:163732:157403,CCc1nn(-c2ccc(OC)c(C)c2)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,UNLWQIROFRMKBL-UHFFFAOYSA-N
rxn:2:124200:137856,CC(=O)c1sccc1C#CCCSC(C)NCCN(C)c1ccncn1,PUOBFPXFGYCABA-UHFFFAOYSA-N
rxn:2:124590:169604,CC(NCc1cc(CC2CC2)on1)c1ccc(-c2ccc3ncsc3c2)s1,QSABRGANFDBIOT-UHFFFAOYSA-N
rxn:2:114027:145452,CC(NCc1cc2[nH]ccc2s1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HAJPVAPRRODQSG-UHFFFAOYSA-N
rxn:2:146579:124690,CC(=O)c1sccc1C#CCSC(C)Nc1cnn(-c2ncnc3ccsc23)c1,NJLLHTFFZPNRLW-UHFFFAOYSA-N
rxn:2:121718:159258,CCn1nc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)cc1CC1CC1,CCZLAXCRILYKLN-UHFFFAOYSA-N
rxn:2:101450:86370,c1nsnc1NC1CCC2(CCCC2)C1,SRLSZGGNAMJOML-UHFFFAOYSA-N
rxn:2:103946:145452,COc1ccc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc1C1CC1,GCTGCNUSJMLXLL-UHFFFAOYSA-N
rxn:2:78692:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(C3CC3)ncn2)C1,IHJSHBAEOMMNKT-UHFFFAOYSA-N
rxn:2:105957:172676,COc1cncc2[nH]cc(CCNC(C)c3cc4cc(-c5cccc6ncoc56)ccc4o3)c12,NFERBMWBBULANY-UHFFFAOYSA-N
rxn:2:105957:167406,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4c[nH]c5cnccc45)cn3)c12,QVOHUCXYWAKQBQ-UHFFFAOYSA-N
rxn:2:105957:167649,COc1cncc2[nH]cc(CCNC(C)c3ncc(-c4ccc5ncccc5c4)cn3)c12,DVZANUJCAGDFDC-UHFFFAOYSA-N
rxn:2:105957:171602,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccc5ncccc5c4)cc3)c12,JTCGBXGASRFOFZ-UHFFFAOYSA-N
rxn:2:105957:149887,COc1cncc(-c2ccc3oc(C(C)NCCc4c[nH]c5cncc(OC)c45)cc3c2)c1,MZHRNSYFBLWJOW-UHFFFAOYSA-N
rxn:2:105957:158271,COc1cncc2[nH]cc(CCNC(C)c3cnc(-c4ccc5nccnc5c4)cn3)c12,UVCJMNKUVMGYFP-UHFFFAOYSA-N
rxn:2:105957:155222,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccc5n[nH]nc5c4)cn3)c12,DMWBXFMAZNLFGP-UHFFFAOYSA-N
rxn:2:105957:168622,COc1cncc2[nH]cc(CCNC(C)c3cnc(-c4ccc5ncccc5c4)cn3)c12,ITTAUPRKQYPCPK-UHFFFAOYSA-N
rxn:2:105957:159394,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccc5nccnc5c4)cc3C)c12,PASRPOTXRVVMJJ-UHFFFAOYSA-N
rxn:2:105957:142864,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccc5nccnc5c4)cc3)c12,LRMPYUMIHYENTP-UHFFFAOYSA-N
rxn:2:105957:170822,COc1cc(-c2ccc3ncccc3c2)ccc1C(C)NCCc1c[nH]c2cncc(OC)c12,ZGUANOUZBSNILN-UHFFFAOYSA-N
rxn:2:105957:155593,COc1cncc2[nH]cc(CCNC(C)c3ncc(-c4ccc(-c5ccncc5)cc4)cn3)c12,KTTPCPQZGKLTHM-UHFFFAOYSA-N
rxn:2:125845:101485,CC1CC1C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2,DRLFOZNTINZMQW-UHFFFAOYSA-N
rxn:2:125845:133585,CC(C)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC2,RBBBDDCQMAPPPU-UHFFFAOYSA-N
rxn:2:125845:130615,CCCc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccc1OC,IQGVWASKJOWCRB-UHFFFAOYSA-N
rxn:2:125845:114253,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C#CC2CC2)c1,WNWBTXBRLKSQLZ-UHFFFAOYSA-N
rxn:2:125845:77316,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)C1Cc2ccccc2C1,MCRBGJPFJYUHKM-UHFFFAOYSA-N
rxn:2:125845:75228,Cc1ccc(CCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c(C)c1,PMIBDUGOSTYARU-UHFFFAOYSA-N
rxn:2:125845:93744,CC(CCCc1ccc2c(c1)CCO2)Nc1n[nH]c(=O)c(=O)[nH]1,VTXWRKZSXDLYCP-UHFFFAOYSA-N
rxn:2:83258:146526,COc1cccc(-c2ccc3oc(C(C)NCCCc4nccn4-c4ccncc4)cc3c2)n1,QTNGWIVAESRJKS-UHFFFAOYSA-N
rxn:2:79586:156548,Cc1ccc(C#CCNC(C)c2ccc(-c3cccc4nsnc34)s2)c(C)c1,VVDQUSGOCILXOB-UHFFFAOYSA-N
rxn:2:71886:171510,CCC(NCCc1c[nH]c2cccc(OC)c12)c1ccc(-c2ccc3ncsc3c2)s1,LDANCOKZPCOSRG-UHFFFAOYSA-N
rxn:2:129548:98900,CCc1n[nH]c2sc(CNC(C)CCCSC)c(C)c12,WOZDIDOGSUBJKJ-UHFFFAOYSA-N
rxn:2:129548:137856,CCc1n[nH]c2sc(CNC(C)SCCC#Cc3ccsc3C(C)=O)c(C)c12,OCJHSWLIIDIUKT-UHFFFAOYSA-N
rxn:2:136201:159258,CCOc1cccc2[nH]cc(CCNC(C)c3ncc(-c4ccc5ncsc5c4)s3)c12,KITBYCMIMNUWAN-UHFFFAOYSA-N
rxn:2:141167:116388,CC(=O)c1cc(C#CCSC(C)NCc2cc3c(C)n[nH]c3s2)cs1,UQMAEDSKOCMTNK-UHFFFAOYSA-N
rxn:2:110360:111069,CC(=O)c1cc(C#CCCSC(C)Nn2c(=O)[nH][nH]c2=O)cs1,ZJJIKTMUQLEEGN-UHFFFAOYSA-N
rxn:2:129548:125354,CCc1n[nH]c2sc(CNC3CCCSCCC3)c(C)c12,CWXQLGMPPTWLBQ-UHFFFAOYSA-N
rxn:2:141167:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2c(C)n[nH]c2s1,CUDOWBNFCKNBND-UHFFFAOYSA-N
rxn:2:69022:171510,CCC(NCCCCc1ncc[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,VVZVMEMFHLCWQP-UHFFFAOYSA-N
rxn:2:129548:104436,CCc1n[nH]c2sc(CNC(C)c3sccc3C)c(C)c12,LOSJXFKKHDPTRV-UHFFFAOYSA-N
rxn:2:101773:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nnc(N2CCSCC2)s1,GZRBEWNTTLBLEI-UHFFFAOYSA-N
rxn:2:140230:169604,CC(NCCCc1nnc2n1CCC2)c1ccc(-c2ccc3ncsc3c2)s1,QUNYFQBAHKXQCN-UHFFFAOYSA-N
rxn:2:141167:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3c(C)n[nH]c3s2)s1,SOUWYNKQDXUXLC-UHFFFAOYSA-N
rxn:2:146862:157403,CCc1nn(-c2ccnc(NC(C)c3ccc(-c4ncncc4OC)s3)c2)cc1CN(C)C,FFOCCBJZQVVFBW-UHFFFAOYSA-N
rxn:2:119650:159258,CC(NCCc1nc(-c2cc(C(C)(C)C)on2)no1)c1ncc(-c2ccc3ncsc3c2)s1,IDPFOBODVIIGFI-UHFFFAOYSA-N
rxn:2:123585:157403,CCc1nn(-c2ccc(SC)nc2)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,XCKUERCHEQGSKP-UHFFFAOYSA-N
rxn:2:95129:156548,Cc1cn2cc(CNC(C)c3ccc(-c4cccc5nsnc45)s3)nc2s1,NAPSHMOHINAHAB-UHFFFAOYSA-N
rxn:2:136201:156548,CCOc1cccc2[nH]cc(CCNC(C)c3ccc(-c4cccc5nsnc45)s3)c12,LLUMJUPCJADOCP-UHFFFAOYSA-N
rxn:2:138587:124690,CC(=O)c1sccc1C#CCSC(C)NCc1sc2[nH]nc(C(C)C)c2c1C,LARGEXXGIQLLRV-UHFFFAOYSA-N
rxn:2:113313:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3sccc23)C1,BXFJKIYGDXTWIE-UHFFFAOYSA-N
rxn:2:118679:137856,CCc1c(C)ncnc1N1CC(NC(C)SCCC#Cc2ccsc2C(C)=O)C1,HLPWJLFVCCMRJZ-UHFFFAOYSA-N
rxn:2:129325:169604,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,IFHFWPNPHUBGNJ-UHFFFAOYSA-N
rxn:2:109218:169604,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)[nH]c2c1,YNBQJZOOUPNINS-UHFFFAOYSA-N
rxn:2:139216:137856,CSc1nccc(N2CCCC(NC(C)SCCC#Cc3ccsc3C(C)=O)C2)n1,QSFGGKVLQNCUOR-UHFFFAOYSA-N
rxn:2:77923:169604,CSc1ccccc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,BVMXEKRNZUKOTE-UHFFFAOYSA-N
rxn:2:129325:159258,COc1cc(C)ccc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,RUDCRJODEXRHCF-UHFFFAOYSA-N
rxn:2:109584:145452,Cc1cc(C)c2c(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c[nH]c2c1,POVFEJNNZDXPEZ-UHFFFAOYSA-N
rxn:2:101551:137856,CCCc1cc(N2CCC(NC(C)SCCC#Cc3ccsc3C(C)=O)C2)ncn1,WQMYUSPRENCRHT-UHFFFAOYSA-N
rxn:2:135398:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCCN(c2cc(C3CC3)ncn2)C1,PAPKBWWOUNIQQD-UHFFFAOYSA-N
rxn:2:104244:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(C3CCC3)ncn2)C1,XIVANCAOXCYMTA-UHFFFAOYSA-N
rxn:2:88954:137856,CCc1cc(N2CCC(NC(C)SCCC#Cc3ccsc3C(C)=O)C2)ncn1,LMRSJRNJJORTCY-UHFFFAOYSA-N
rxn:2:132111:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(C(C)C)ncn2)C1,BTQVBEYOEFTGAV-UHFFFAOYSA-N
rxn:2:163191:137856,CC(=O)c1sccc1C#CCCSC(C)N[C@H]1CCN(c2ncnc3ccccc23)C1,WPKAQZXIMYZRIL-IJHRGXPZSA-N
rxn:2:113279:169604,CSCc1sccc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,SXYNBCKEVRMGOY-UHFFFAOYSA-N
rxn:2:151312:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3ccccc23)C1,WPKAQZXIMYZRIL-UHFFFAOYSA-N
rxn:2:125217:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ccnc(C3CC3)n2)C1,NNVJGSZHIINSFW-UHFFFAOYSA-N
rxn:2:121718:169604,CCn1nc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cc1CC1CC1,DLRYGQKKOKFGMO-UHFFFAOYSA-N
rxn:2:163066:169604,COc1ccc(C)cc1Cc1nc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cs1,ZMXQOOJCFXZDAF-UHFFFAOYSA-N
rxn:2:104668:169604,Cc1ccncc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,QEQJXWHQCVWMAA-UHFFFAOYSA-N
rxn:2:138218:165180,Cc1ccc2nc(CNC(C)c3ccc(-c4ccc5ncoc5c4)s3)[nH]c2n1,XABUXCHDPPVFBH-UHFFFAOYSA-N
rxn:2:125751:166234,CC(NCC#Cc1cscn1)c1cnc(-c2ccc3ncsc3c2)s1,OBQJOHLLCWTPSN-UHFFFAOYSA-N
rxn:2:134303:169604,CC(NCc1nc2c(o1)CCCC2)c1ccc(-c2ccc3ncsc3c2)s1,KOYYNLLRZBTVSE-UHFFFAOYSA-N
rxn:2:85056:166234,Cc1sc2nc(CCNC(C)c3cnc(-c4ccc5ncsc5c4)s3)cn2c1C,QBOSVCYQUVOSPU-UHFFFAOYSA-N
rxn:2:70533:108313,CC(=O)c1sccc1CCCSC(C)NCC1CC1c1ccc2ncsc2c1,BAHLTYGPIOHGRG-UHFFFAOYSA-N
rxn:2:115253:169604,CC(NCc1nc2c([nH]1)CCC2)c1ccc(-c2ccc3ncsc3c2)s1,WLWUHOZRDAOKBI-UHFFFAOYSA-N
rxn:2:81711:145452,CC(NCc1ccc2scnc2c1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,DADBTISRIWIOJF-UHFFFAOYSA-N
rxn:2:83018:157840,Cc1ocnc1NC(C)c1cnc(-c2ccc3ncccc3c2)s1,DTWOMGPOPXQFKU-UHFFFAOYSA-N
rxn:2:66959:84519,CSCC[C@H](NC(C)SCCC#Cc1ccc(C(C)=O)s1)c1nn[nH]n1,ZMSBSVITDNDACC-WUJWULDRSA-N
rxn:2:109480:130151,CC(=O)c1sccc1C1CC1CSC(C)NCC1CC1c1ccnc2[nH]ccc12,RIYBGHJXTKOQIW-UHFFFAOYSA-N
rxn:2:105957:157403,COc1cncnc1-c1ccc(C(C)NCCc2c[nH]c3cncc(OC)c23)s1,BAAGNYXSSRUZRF-UHFFFAOYSA-N
rxn:2:135704:70415,CCc1ccccc1C#CCNC(C)c1ncc(-c2ccncc2)s1,RKALCOYZVTWGED-UHFFFAOYSA-N
rxn:2:77016:169604,CC(NCc1cnc2cccnc2c1)c1ccc(-c2ccc3ncsc3c2)s1,SWFJFYYLIGGCPM-UHFFFAOYSA-N
rxn:2:74753:169604,CC(C)c1ccccc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,HMVDCZUDFMCAFH-UHFFFAOYSA-N
rxn:2:131711:171937,CC(NCCCCS(C)(=N)=O)c1ncc(-c2ccc3oc4ccccc4c3c2)s1,DPGOLNNKWFNRJX-UHFFFAOYSA-N
rxn:2:79455:166574,CC(Nc1cc(-c2cccs2)[nH]n1)c1ncc(-c2ccc3nccnc3c2)s1,WFZJWKNDFSWBPM-UHFFFAOYSA-N
rxn:2:103556:151562,CC(NCc1cnc2[nH]ccc2c1)c1cnc(-c2ccc3occc3c2)s1,IXGUFEXZFVYNGA-UHFFFAOYSA-N
rxn:2:91186:166234,CC(NCc1cc(C2CC2)ncn1)c1cnc(-c2ccc3ncsc3c2)s1,GDTYDGZODVPDOX-UHFFFAOYSA-N
rxn:2:91186:169025,Cc1ccc2cc(-c3ccc(C(C)NCc4cc(C5CC5)ncn4)s3)ccc2n1,CFIVXHQDKMLZDF-UHFFFAOYSA-N
rxn:2:140681:115754,CCCC1(CNC(CSC)c2ccc3c(c2)CCCS3)N=N1,FCNWJRHADABDCY-UHFFFAOYSA-N
rxn:2:160788:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CN(c2ncnc3nc(C)c(C)nc23)C1,JIQCLAKKLVHKBJ-UHFFFAOYSA-N
rxn:2:71886:145452,COc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c12,DQTWNEZQGDZBRK-UHFFFAOYSA-N
rxn:2:73201:74375,CSc1cc(NC(C)c2ccnc3ccsc23)ncn1,FUVMBPGEFUNGFU-UHFFFAOYSA-N
rxn:2:137058:166234,CC(NCc1cc2ncccc2o1)c1cnc(-c2ccc3ncsc3c2)s1,TUXKBFHMFZXNFU-UHFFFAOYSA-N
rxn:2:116445:116388,CC(=O)c1cc(C#CCSC(C)NCCc2cnn3c2CCCC3)cs1,QQTZDERBIYQXMI-UHFFFAOYSA-N
rxn:2:152489:145452,CC(NCCc1cn2c(-c3cn[nH]c3)csc2n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,UOIGRWDVDYURHZ-UHFFFAOYSA-N
rxn:2:104820:169604,CC(NCCOc1nccs1)c1ccc(-c2ccc3ncsc3c2)s1,RHTCUJXCSTVZGD-UHFFFAOYSA-N
rxn:2:94509:111069,CC(=O)c1cc(C#CCCSC(C)NCCc2cnc(C)s2)cs1,IPMVFSBYOUJOBJ-UHFFFAOYSA-N
rxn:2:104969:166234,COc1ccncc1C#CCNC(C)c1cnc(-c2ccc3ncsc3c2)s1,SCSAXEROFXNRBK-UHFFFAOYSA-N
rxn:2:67813:159258,COc1cccnc1C#CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1,MEHNUNMKFSYBCQ-UHFFFAOYSA-N
rxn:2:98872:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2snnc2C)C1,CXJSUJDYBOCRKC-UHFFFAOYSA-N
rxn:2:113931:146900,CC(NCc1n[nH]c2c1CCS2)SCC#Cc1ccc2c(c1)C(=O)CCC2,XAHGZOWFFYECQL-UHFFFAOYSA-N
rxn:2:77632:156548,CC(NCc1cn(-c2nccs2)nn1)c1ccc(-c2cccc3nsnc23)s1,XEZFIKSVRFFPTN-UHFFFAOYSA-N
rxn:2:133686:166234,CC(NCc1cc2cc[nH]cc-2n1)c1cnc(-c2ccc3ncsc3c2)s1,KHRITVOUOZQAHQ-UHFFFAOYSA-N
rxn:2:136508:171510,CCC(NCCCCc1nc[nH]n1)c1ccc(-c2ccc3ncsc3c2)s1,JVYQWNVDUOLKCL-UHFFFAOYSA-N
rxn:2:91909:169604,Cc1cscc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,IMWBBSZUQQOPCL-UHFFFAOYSA-N
rxn:2:129331:145452,Cc1nc(CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cs1,DUEPNYNBNJVCAG-UHFFFAOYSA-N
rxn:2:123961:145452,Cc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c12,AVTYUMOHNTVLFU-UHFFFAOYSA-N
rxn:2:107171:169604,COc1cccc2[nH]nc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)c12,MRRPLASSDCOFLM-UHFFFAOYSA-N
rxn:2:100972:145452,Cc1cccc2c(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c[nH]c12,QDMSWYXBUDFNSE-UHFFFAOYSA-N
rxn:2:77440:88151,c1nonc1NC1CC2(CSC2)C1,GKMWGAASYATUDO-UHFFFAOYSA-N
rxn:2:132889:169604,CC(C)c1nnc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)s1,JMTOIWRDOSWQHI-UHFFFAOYSA-N
rxn:2:125845:99514,CC(CCc1ccc2c(c1)CCN2C)Nc1n[nH]c(=O)c(=O)[nH]1,FAFWXTLGDYBBKE-UHFFFAOYSA-N
rxn:2:83258:172676,CC(NCCCc1nccn1-c1ccncc1)c1cc2cc(-c3cccc4ncoc34)ccc2o1,CHSYWCKBLAUOOV-UHFFFAOYSA-N
rxn:2:125845:77072,CC(CCCc1ccc2c(c1)CCCO2)Nc1n[nH]c(=O)c(=O)[nH]1,WXEMZIPWTJMRLQ-UHFFFAOYSA-N
rxn:2:105957:172450,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4cnc5ccccc5c4)cc3)c12,ODUMJYGNBGEWKL-UHFFFAOYSA-N
rxn:2:125845:79960,CC(C)COCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC2,QSVOOVUBZCJUSF-UHFFFAOYSA-N
rxn:2:125845:72278,O=c1[nH]nc(NC(CCC2CCCCC2)c2ccc3c(c2)CCC3)[nH]c1=O,VZTMELQZOWLKIP-UHFFFAOYSA-N
rxn:2:105957:152957,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccc5nonc5c4)cc3)c12,REZAQIGWDDGIQR-UHFFFAOYSA-N
rxn:2:125845:150463,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ncc(-c2ccc3c(c2)CC3)cn1,WYERBXNFUSLWFY-UHFFFAOYSA-N
rxn:2:125845:72183,CC(CCOc1ccccc1)Nc1n[nH]c(=O)c(=O)[nH]1,WURFPYCTTKHVET-UHFFFAOYSA-N
rxn:2:66299:130481,CCn1cccc1-c1noc(CCNC(C)c2c[nH]c(-c3ccc(OC)cc3)n2)n1,LGUFVYCYWBPXRK-UHFFFAOYSA-N
rxn:2:127741:168954,CCCc1cc(CNC(CC)c2ccc(-c3ccc4ncccc4c3)cc2)nn1CC,HXPUFGXEAJQDDV-UHFFFAOYSA-N
rxn:2:125845:78013,CCc1cc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)ccc1OC,AOYSWHDUEYZCEE-UHFFFAOYSA-N
rxn:2:125845:134635,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC2,WRRGCVJFFGDHCM-UHFFFAOYSA-N
rxn:2:127741:161370,CCCc1cc(CNC(C)c2ccc(-c3ccc4ocnc4c3)cn2)nn1CC,DLDDENLKWUIGNH-UHFFFAOYSA-N
rxn:2:125845:172078,Cc1ccccc1C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2,MVYSNHCIBRBLRU-UHFFFAOYSA-N
rxn:2:127741:144133,CCCc1cc(CNC(C)c2cc(-c3ccc4c(cnn4CC)c3)ccn2)nn1CC,FUDIDOSSIAZDJM-UHFFFAOYSA-N
rxn:2:125845:96937,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCO2,UYZJUVFYBFZWQV-UHFFFAOYSA-N
rxn:2:125845:159041,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1-c1ccc2c(c1)CC2,VTRDWPPNAJQUFH-UHFFFAOYSA-N
rxn:2:127741:173220,CCCc1cc(CNC(C)c2cccc(-c3ccc(-c4ccncc4)cc3)n2)nn1CC,SFEVPGLNFKKFJH-UHFFFAOYSA-N
rxn:2:125845:78675,CCc1ccccc1CCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,CHEYTWFTBSSKPY-UHFFFAOYSA-N
rxn:2:135704:156548,CCc1ccccc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,OODYQZPDNYYUMM-UHFFFAOYSA-N
rxn:2:105036:156548,Cc1cccc(C)c1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,HNYWAUPNIFCNJN-UHFFFAOYSA-N
rxn:2:134195:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2nc(C)ns2)C1,YFAUOKLTKURLNF-UHFFFAOYSA-N
rxn:2:134195:116388,CC(=O)c1cc(C#CCSC(C)NC2CCN(c3nc(C)ns3)C2)cs1,UJIGBOBSKOKOLM-UHFFFAOYSA-N
rxn:2:77923:156548,CSc1ccccc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,WAXPIIAZKNJHGG-UHFFFAOYSA-N
rxn:2:100817:166234,CC(NCc1cc2ccncc2[nH]1)c1cnc(-c2ccc3ncsc3c2)s1,LDEIPHCSMSMGDY-UHFFFAOYSA-N
rxn:2:109723:156548,Cc1cccc(C#CCNC(C)c2ccc(-c3cccc4nsnc34)s2)c1C,PVSCWIDCFBSQKZ-UHFFFAOYSA-N
rxn:2:133182:159258,CC(NCC#Cc1ccc2cn[nH]c2c1)c1ncc(-c2ccc3ncsc3c2)s1,DHOSXLWCUMVSRS-UHFFFAOYSA-N
rxn:2:137282:159258,Cc1cc(C)n(-c2nnc(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)nn2)n1,WLLVONLEKCRNOX-UHFFFAOYSA-N
rxn:2:79964:166234,CC(NCc1cc2ncccc2s1)c1cnc(-c2ccc3ncsc3c2)s1,OEZQZWLBFXVBSZ-UHFFFAOYSA-N
rxn:2:168426:157403,CCc1nn(-c2ncc(C)c(C)c2C)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,QBETYOJTIJBMGN-UHFFFAOYSA-N
rxn:2:123289:84587,COc1nc(NC(C)c2cc(-c3c[nH]nc3C)cs2)n[nH]1,SKUKPGHOJONCKB-UHFFFAOYSA-N
rxn:2:113551:169604,CC(C)c1coc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c1,VKZNEZBQKUYYNT-UHFFFAOYSA-N
rxn:2:129548:111069,CCc1n[nH]c2sc(CNC(C)SCCC#Cc3csc(C(C)=O)c3)c(C)c12,DOEFADCHEFIGFN-UHFFFAOYSA-N
rxn:2:141167:161083,Cc1n[nH]c2sc(CNC(C)SCC#Cc3ccc4c(c3)CCC4=O)cc12,ASTFZMIIIZHYPM-UHFFFAOYSA-N
rxn:2:137774:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCCN(c2nnns2)C1,PFXKENFVFUOJEA-UHFFFAOYSA-N
rxn:2:88352:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2ncncc2[nH]1,JNXLFJLMOIMDCG-UHFFFAOYSA-N
rxn:2:123282:159258,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ncc(-c2ccc3ncsc3c2)s1,VXPUTABEMLFODT-UHFFFAOYSA-N
rxn:2:135306:156548,CC(NCCc1nc2c(o1)CCSC2)c1ccc(-c2cccc3nsnc23)s1,LZGUMSMMRMWALG-UHFFFAOYSA-N
rxn:2:97860:169604,CCCc1[nH]cnc1CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,CFVAECQCNVXTBE-UHFFFAOYSA-N
rxn:2:136201:148983,CCOc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c12,CANHKZCKCXBCSZ-UHFFFAOYSA-N
rxn:2:135604:145452,COc1nc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)ccc1C1CC1,YTUFZFKTRAZHJU-UHFFFAOYSA-N
rxn:2:136201:150247,CCOc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5n[nH]c(=O)n5c4)s3)c12,NWVZYYQONMWOIQ-UHFFFAOYSA-N
rxn:2:136201:145452,CCOc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c12,IDTAGOLDKXIXKT-UHFFFAOYSA-N
rxn:2:143980:168163,Cc1cncnc1-c1ccc(C(C)NCCC2CC2c2ccc3c(C)n[nH]c3c2)s1,YAZFHEUJFFOLKI-UHFFFAOYSA-N
rxn:2:152489:165126,CC(NCCc1cn2c(-c3cn[nH]c3)csc2n1)c1ccc(-c2ccnc3[nH]ncc23)s1,FWJBYDCBYWQPGQ-UHFFFAOYSA-N
rxn:2:121375:147854,Cc1nc[nH]c1C#CCNC(C)c1ccc(-c2ccc3c(c2)c(C)nn3C)s1,ONRYYRJWPVXYPH-UHFFFAOYSA-N
rxn:2:110900:169604,Cc1ncc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cc1OC1CC1,IBTUDXFLWXQYOM-UHFFFAOYSA-N
rxn:2:86912:145452,CCc1cccc2[nH]c(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)nc12,NYLQGYCQHYUULD-UHFFFAOYSA-N
rxn:2:118607:166234,CC(NCC#Cc1nccc2sccc12)c1cnc(-c2ccc3ncsc3c2)s1,XPNGGJSRMBEXBM-UHFFFAOYSA-N
rxn:2:109670:169604,Cc1sccc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,OFDFEMKQMNHWIC-UHFFFAOYSA-N
rxn:2:118855:169604,CCOc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nn1C,JACKHIXQUAEZOM-UHFFFAOYSA-N
rxn:2:70157:169604,CCCc1coc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c1,XKLLNVJMGHWPBE-UHFFFAOYSA-N
rxn:2:156787:145452,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc(C2CC2)n1,USQXDGZSGUOSAZ-UHFFFAOYSA-N
rxn:2:110107:169604,CCn1ccnc1OCCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,IKIYZDVLWVLJJC-UHFFFAOYSA-N
rxn:2:78634:124690,CCc1c(C)nc(C)nc1N1CC(NC(C)SCC#Cc2ccsc2C(C)=O)C1,ZIVBJILTWYCSLB-UHFFFAOYSA-N
rxn:2:141024:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2ncnc3[nH]ccc23)CC1,IBDFZTACSBTLKJ-UHFFFAOYSA-N
rxn:2:105957:148983,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c12,MYRQTSWBTDPAGP-UHFFFAOYSA-N
rxn:2:165563:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3nccnc23)CC1,FNWPWVJGVCJILO-UHFFFAOYSA-N
rxn:2:116178:169604,COc1ccccc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,BWSVRYTVCMBREJ-UHFFFAOYSA-N
rxn:4:211849:225387,O=[N+]([O-])c1cc(-c2cc(F)cc3cnc(Cl)nc23)c(F)c(C(F)(F)F)c1,ZFYWNYVTWJNVQJ-UHFFFAOYSA-N
rxn:4:201265:228995,CCc1cncc(-c2cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c2)c1,SFLHJKVAVHRXMD-UHFFFAOYSA-N
rxn:4:196433:227036,Cc1cc(-c2cc(C3CC3)ccc2C#N)cc(-c2cnco2)c1F,KTVRDOPZQITYFN-UHFFFAOYSA-N
rxn:4:211527:227666,CC(=O)c1ccc(-c2c[nH]c3cncc(Cl)c23)c(F)c1F,PUJLPCGCMCDVJD-UHFFFAOYSA-N
rxn:4:217492:227798,Cn1ccc2nc(C#N)c(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc21,IQYKFRDXXSKNBA-UHFFFAOYSA-N
rxn:4:217539:226595,Cc1c(-c2ccc(Cl)c(OC(C)C)c2F)cc([N+](=O)[O-])c2[nH]ncc12,OQZHKRUUGRSNLG-UHFFFAOYSA-N
rxn:4:178975:226043,CCOc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1Cl,MRWHWKFWJJTVKW-UHFFFAOYSA-N
rxn:4:188744:223414,COc1cc(-c2ccnc3[nH]ccc23)ccc1C=C[N+](=O)[O-],UAOBRYJHMOKNIS-UHFFFAOYSA-N
rxn:4:212002:227798,Cn1ccc2nccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c21,NOFJRZBSMVJKEY-UHFFFAOYSA-N
rxn:4:211645:226717,CCOc1ccc(-c2cc(F)cc3[nH]nc(Cl)c23)cc1[N+](=O)[O-],VPQPKSYITZNFBC-UHFFFAOYSA-N
rxn:4:201458:227964,CCN(CC)S(=O)(=O)c1cncc(-c2cncc(C3(C)CC3)c2)c1Cl,PYRQVJFNGYHFIB-UHFFFAOYSA-N
rxn:4:217245:228778,COc1cccc(-c2c[nH]c3cncc(C#N)c23)c1F,DXZOIYYNBVESKW-UHFFFAOYSA-N
rxn:4:199231:228147,CCCc1cc(-c2cc(C)cc3c2N(C)C(=O)C3=O)cnc1Cl,CSTBCIDIUOHWNG-UHFFFAOYSA-N
rxn:4:212036:227780,Cc1c[nH]c2ncc(-c3c(F)ccc([N+](=O)[O-])c3F)cc12,APBCXZFDPMVCNT-UHFFFAOYSA-N
rxn:4:217539:226545,CCCOc1c(Cl)ccc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c1F,BRMXJHJENVMXQT-UHFFFAOYSA-N
rxn:4:207987:226770,COC(=O)c1cc(-c2sc(Cl)nc2C#N)c(F)cc1Cl,BGNJNNJQNLLRQT-UHFFFAOYSA-N
rxn:4:191914:229009,CCC(=O)c1cc(-c2cc(C3CC3)cs2)cnc1F,JJAVQZVLJRXTDA-UHFFFAOYSA-N
rxn:4:206432:229291,Cc1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)c1,GOKOXZZNKVMXEG-UHFFFAOYSA-N
rxn:4:196032:229009,CC(=O)c1cc(-c2cc(C3CC3)cs2)cnc1C,BYHCOFACWIINEE-UHFFFAOYSA-N
rxn:4:202942:229009,CCOC(=O)c1nc(-c2cc(C3CC3)cs2)cnc1Cl,HMFMQRWKNKUDEU-UHFFFAOYSA-N
rxn:4:210228:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc([N+](=O)[O-])c3cnccc23)c1F,YYVWPJFVXZSJFI-UHFFFAOYSA-N
rxn:4:217245:226043,COc1c(F)cc(Cl)c(-c2c[nH]c3cncc(C#N)c23)c1[N+](=O)[O-],LUMQFJWCYNJIIO-UHFFFAOYSA-N
rxn:4:207987:228470,N#Cc1nc(Cl)sc1-c1cc([N+](=O)[O-])ccc1Cl,FEFLIEBFIWREAU-UHFFFAOYSA-N
rxn:4:211527:228248,CC(=O)c1ccc(-c2c[nH]c3cncc(Cl)c23)c(F)c1,LTVBCLQHQFOLTM-UHFFFAOYSA-N
rxn:4:218108:226326,N#CC1(c2cccc(-c3cnc4[nH]nc(Cl)c4c3)c2F)CC1,JEXHYGRPPHKHEN-UHFFFAOYSA-N
rxn:4:211849:227695,COc1cc(-c2cc(F)cc3cnc(Cl)nc23)cc([N+](=O)[O-])c1,JOXAJLHCMFMGNU-UHFFFAOYSA-N
rxn:4:211586:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c[nH]c3c(F)nccc23)c1F,LSEZILZLKJBKRI-UHFFFAOYSA-N
rxn:4:212256:225387,Cc1cc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2F)c2nc(Cl)ncc2c1,LBSIXKSUVBVNIC-UHFFFAOYSA-N
rxn:4:212256:227692,COc1c(-c2cc(C)cc3cnc(Cl)nc23)cccc1[N+](=O)[O-],KORLAFUZPPNLLI-UHFFFAOYSA-N
rxn:4:218056:224592,N#CC1(c2ccc(F)c(-c3cnc4[nH]ncc4c3Cl)c2)CCCCC1,BVENFGDHJIOXMZ-UHFFFAOYSA-N
rxn:4:198977:227695,COc1cc(-c2cc(C)cc3ncccc23)cc([N+](=O)[O-])c1,OLZRTLWYVILBMK-UHFFFAOYSA-N
rxn:4:212256:227794,Cc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2nc(Cl)ncc2c1,MKFVSJQKHORRTI-UHFFFAOYSA-N
rxn:4:211434:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c[nH]c3c(Cl)nccc23)c1F,XZCWGBAGSSTCMC-UHFFFAOYSA-N
rxn:4:210140:227798,COc1cc2c(-c3ccc(Cl)c([N+](=O)[O-])c3F)c[nH]c2cn1,HJPGHHJCWBPMIZ-UHFFFAOYSA-N
rxn:4:211503:226326,N#CC1(c2cccc(-c3cc(Cl)c4cn[nH]c4c3)c2F)CC1,OUEWTFFKXFQMPA-UHFFFAOYSA-N
rxn:4:212256:227783,Cc1cc(-c2cc([N+](=O)[O-])c(F)cc2F)c2nc(Cl)ncc2c1,BUKUEMBGUJXQAM-UHFFFAOYSA-N
rxn:4:212256:227784,Cc1cc(-c2cc(F)c(F)c([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,AZORMCGOZCXPCC-UHFFFAOYSA-N
rxn:4:220973:226326,N#CC1(c2cccc(-c3cnc4[nH]ncc4n3)c2F)CC1,DNBIQNWHOJYQMC-UHFFFAOYSA-N
rxn:4:198797:222771,O=C(NC1CCCC1)c1cc(-c2cc(F)c3ccnc(Cl)c3c2)ccc1F,OZPIHGQTQMLYDQ-UHFFFAOYSA-N
rxn:4:212256:228139,COc1cc(C#N)cc(-c2cc(C)cc3cnc(Cl)nc23)c1,KCDOWIXMYZYFQO-UHFFFAOYSA-N
rxn:4:212255:228367,Cc1ccc(-c2ccc(C)c3cnc(Cl)nc23)cc1[N+](=O)[O-],HVCHBZZXWIKVRS-UHFFFAOYSA-N
rxn:4:208049:226326,N#Cc1cc(Cl)c(-c2cccc(C3(C#N)CC3)c2F)cn1,YIGAZLJCLIWYHO-UHFFFAOYSA-N
rxn:4:217337:223385,O=[N+]([O-])c1ccc(-c2cc(C=NO)ccc2Cl)c2cn[nH]c12,UINKLPXUPOSIRN-UHFFFAOYSA-N
rxn:4:200140:229096,COC(=O)Cc1cc(-c2cc(C)cnc2Cl)cc([N+](=O)[O-])c1C#N,HFDHWVQAWUDZJN-UHFFFAOYSA-N
rxn:4:205245:228563,CCc1cc(C#N)ncc1-c1cc(CC(C)C)cs1,YBVAHGRRDIKCJV-UHFFFAOYSA-N
rxn:4:205245:228562,CCc1cc(C#N)ncc1-c1cc(C(C)CC)cs1,LNAXAPKFZMXOEX-UHFFFAOYSA-N
rxn:4:198962:227798,Cc1ccc2ncccc2c1-c1ccc(Cl)c([N+](=O)[O-])c1F,OQDNKWBBTKQJPY-UHFFFAOYSA-N
rxn:4:207974:227795,N#Cc1ncsc1-c1ccc(F)c([N+](=O)[O-])c1F,SCKYFGDDFOBHPD-UHFFFAOYSA-N
rxn:4:205245:228016,CCc1cc(C#N)ncc1-c1cc(C2CCCC2)cs1,LICCROGBBGGRBZ-UHFFFAOYSA-N
rxn:4:205365:223325,Cc1n[nH]c2cccc(-c3ccc(S(N)(=O)=O)c([N+](=O)[O-])c3)c12,ZEOFKKZZGCIAGH-UHFFFAOYSA-N
rxn:4:195167:223328,Cc1c[nH]c2ncc(-c3cc(Cl)cc([N+](=O)[O-])c3F)cc12,JECWMUCAWQVMDO-UHFFFAOYSA-N
rxn:4:217539:227555,CCOc1c(Cl)ccc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c1F,TXUGYLPKXRWCQK-UHFFFAOYSA-N
rxn:4:205245:228628,CCc1cc(C#N)ncc1-c1cc(C2CCC2)cs1,IDYPAZXQOMMQCV-UHFFFAOYSA-N
rxn:4:218105:227175,Clc1ncc2ccc(-c3ccc4c(Cl)nccc4c3)n2n1,RCBCMQNBEVMBDQ-UHFFFAOYSA-N
rxn:4:212030:227798,Cc1nc2[nH]ccc2cc1-c1ccc(Cl)c([N+](=O)[O-])c1F,RVFYOSJGUQMSRK-UHFFFAOYSA-N
rxn:4:205245:229009,CCc1cc(C#N)ncc1-c1cc(C2CC2)cs1,PAAHTRVCEXIWMX-UHFFFAOYSA-N
rxn:4:201250:227429,COC(=O)c1cc(C#N)cc(-c2cncc(-c3cccs3)c2)c1[N+](=O)[O-],RZAMQONGIWGPFX-UHFFFAOYSA-N
rxn:4:210271:228218,O=[N+]([O-])c1ccc(-c2cc(C3CC3)ncc2F)c2cnc(Cl)cc12,BYNNXZBFGPDWTL-UHFFFAOYSA-N
rxn:4:201252:228041,COC(=O)c1c(C#N)ccc(-c2ccnc3cnccc23)c1[N+](=O)[O-],AGOREOPHSPNREA-UHFFFAOYSA-N
rxn:4:201252:227429,COC(=O)c1c(C#N)ccc(-c2cncc(-c3cccs3)c2)c1[N+](=O)[O-],KADHPKHSJQVKIB-UHFFFAOYSA-N
rxn:4:200102:227140,CCOC(=O)c1c(C#N)ccc(-c2cc3cccc(C#N)c3s2)c1[N+](=O)[O-],LKPRKUNLSFDEJX-UHFFFAOYSA-N
rxn:4:217302:227555,CCOc1c(Cl)ccc(-c2cc(F)cc3[nH]nc(C#N)c23)c1F,HJARTRLRINVVKM-UHFFFAOYSA-N
rxn:4:194917:225013,C#Cc1ncccc1-c1cc(-c2cncs2)cc(C2CC2)c1,PQLNYOGSKSWWAC-UHFFFAOYSA-N
rxn:4:220438:226554,CCCOc1cc(F)c(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)cc1F,HZVOISYVIIFUGM-UHFFFAOYSA-N
rxn:4:192168:229009,CC(C)Oc1cc(-c2cc(C3CC3)cs2)cnc1Cl,CZDWFOCEZYKNFJ-UHFFFAOYSA-N
rxn:4:179579:229157,CCOc1cc(-c2ccnc(C#N)n2)cc(C)c1F,NGUFZMIUBCHDAX-UHFFFAOYSA-N
rxn:4:191678:229009,CCOc1cc(-c2cc(C3CC3)cs2)cnc1Cl,ZWCNQCODQARKCN-UHFFFAOYSA-N
rxn:4:197457:229157,CC(=O)c1c[nH]c2c(-c3ccnc(C#N)n3)cc(F)cc12,HRLBSSHIOWNJNZ-UHFFFAOYSA-N
rxn:4:188385:229009,CCOC(=O)c1cc(-c2cc(C3CC3)cs2)cnc1Cl,HKCCOUGYXVSXCV-UHFFFAOYSA-N
rxn:4:188956:229009,CC(C)COc1cc(-c2cc(C3CC3)cs2)cnc1Cl,OQOSEILWMNOFJD-UHFFFAOYSA-N
rxn:4:198615:229157,Cc1cc(-c2ccnc(C#N)n2)cc2scnc12,LLKKFHPERBWGTO-UHFFFAOYSA-N
rxn:4:189322:229009,CC(C)(C)OC(=O)c1cc(-c2cc(C3CC3)cs2)cnc1Cl,FIAANOUFYIXSBS-UHFFFAOYSA-N
rxn:4:207974:227784,N#Cc1ncsc1-c1cc(F)c(F)c([N+](=O)[O-])c1,DDYJBCDRPHLQDW-UHFFFAOYSA-N
rxn:4:207987:226760,COC(=O)c1cc(-c2sc(Cl)nc2C#N)cc(F)c1F,QUJQETAWAICORF-UHFFFAOYSA-N
rxn:4:189322:229205,CCc1csc(-c2cnc(Cl)c(C(=O)OC(C)(C)C)c2)c1,GVZDIZHGMYASKA-UHFFFAOYSA-N
rxn:4:188518:225011,Cc1ncc(-c2cccc(C3(C#N)CCCC3)c2F)cc1OCCF,VONSGLZZIYCBSQ-UHFFFAOYSA-N
rxn:4:196433:229157,Cc1cc(-c2ccnc(C#N)n2)cc(-c2cnco2)c1F,ILVRUTFFGMGOPY-UHFFFAOYSA-N
rxn:4:176632:229157,CCOC(=O)c1cc(-c2ccnc(C#N)n2)cc(Cl)c1F,RRSNVMGKOZFMGU-UHFFFAOYSA-N
rxn:4:207987:227685,N#Cc1ccc(-c2sc(Cl)nc2C#N)cc1[N+](=O)[O-],QQHILQLUMGHKFG-UHFFFAOYSA-N
rxn:4:217515:227798,Cc1n[nH]c2c(C#N)cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,ZZTVLJDFEAIPTH-UHFFFAOYSA-N
rxn:4:195172:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)cc(F)c1Cl,NSFMZHDYGVZSJT-UHFFFAOYSA-N
rxn:4:188595:229119,CCOc1c(Cl)cc(-c2cncc(C)c2Cl)cc1[N+](=O)[O-],RKBHYEGLELSYFX-UHFFFAOYSA-N
rxn:4:215391:227178,NS(=O)(=O)c1ncc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],SSZBCXKZCPFRNI-UHFFFAOYSA-N
rxn:4:217493:227798,Cn1ncc2c(C#N)cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc21,IXGYKOLYLGQQBE-UHFFFAOYSA-N
rxn:5:194936:223468:227392,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(-n2cccc2)c1,ZTEGCVAVXHFVGJ-UHFFFAOYSA-N
rxn:5:194936:223466:228545,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc(CC#N)c1,SDUDQZLSTLFFOB-UHFFFAOYSA-N
rxn:5:194936:223410:228577,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cncc(C#CC)c1,RDHJSXINVDLAGD-UHFFFAOYSA-N
rxn:5:182506:228688:228420,CCOc1cnccc1-c1cccc(C)c1-c1cc(F)c(SC)c(F)c1,WFWMCGQLGDAXRK-UHFFFAOYSA-N
rxn:5:194936:223468:227396,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2cccs2)c1,YDBYGWZJQOWMBZ-UHFFFAOYSA-N
rxn:5:194936:223463:227759,C#Cc1ncc(-c2ccc[nH]2)cc1-c1c(F)cc(F)c(OC)c1F,TZQMYVWPNUJYKR-UHFFFAOYSA-N
rxn:5:194936:228628:223469,C#Cc1ncc(-c2cc(C3CCC3)cs2)cc1-c1cc[nH]n1,ADVGHDRLVWGOGL-UHFFFAOYSA-N
rxn:5:180883:228056:228430,C#Cc1cccc(-c2cc(C)c3nccn3c2)c1-c1c(F)cc(SC)cc1F,MYKJZCBTHDOCSL-UHFFFAOYSA-N
rxn:5:194936:223375:228749,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cc(C#N)ccc1F,SLXBDPCFTHORLM-UHFFFAOYSA-N
rxn:5:194936:229227:228913,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1ccnc(OC)c1F,DOCFPQQHWJSHSY-UHFFFAOYSA-N
rxn:5:194936:223373:228980,C#Cc1cccc(-c2cc(-c3c(F)ccc4[nH]ncc34)cnc2C#C)c1,PANPVEGNMYEBHE-UHFFFAOYSA-N
rxn:5:194936:228354:229137,C#Cc1ncc(-c2ccc(-n3ccnc3)s2)cc1-c1c(F)cccc1F,OCCBEWDIJZAEKI-UHFFFAOYSA-N
rxn:5:194936:223463:228375,C#Cc1ncc(-c2ccc[nH]2)cc1-c1c(F)ccc(C#N)c1F,XIIHBBLXYOYGPX-UHFFFAOYSA-N
rxn:5:181285:228650:228419,CCc1cccc(-c2ccc3nccn3c2)c1-c1cc(F)c(SC)cc1F,IDKUUVPPTWVWKH-UHFFFAOYSA-N
rxn:5:198281:229009:228475,Cc1ncc(-c2cc(C3CC3)cs2)cc1-c1cccc([N+](=O)[O-])c1F,VNJPBYNLKMLYSJ-UHFFFAOYSA-N
rxn:5:194936:227617:229177,C#Cc1ncc(-c2cc(-n3cnc(C)c3)cs2)cc1-c1c(F)cncc1F,OBKCMCYDAVDEFH-UHFFFAOYSA-N
rxn:5:194936:228673:228475,C#Cc1ncc(-c2cccc3nscc23)cc1-c1cccc([N+](=O)[O-])c1F,RHJOMPKNOXPWCK-UHFFFAOYSA-N
rxn:5:180883:228594:228419,C#Cc1cccc(-c2cc(C)nc(CC)c2)c1-c1cc(F)c(SC)cc1F,JQGVCORTPUGZMN-UHFFFAOYSA-N
rxn:5:181279:227100:228046,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1c(C)cc(C2CC2)cc1F,XOQBPJBAQFXNGR-UHFFFAOYSA-N
rxn:5:194947:229107:228641,Cc1cc(F)c(-c2c(C#N)cccc2-c2c(C)cncc2F)cc1C,JFGMJPPDOIJOCM-UHFFFAOYSA-N
rxn:5:194936:228662:228778,C#Cc1ncc(-c2cc3cnccc3s2)cc1-c1cccc(OC)c1F,HFTNLBONWHQPLG-UHFFFAOYSA-N
rxn:5:194949:227100:229100,Cc1cc(C2CC2)cc(F)c1-c1c(C#N)cccc1-c1ccnc(C)c1F,DMXXUPMIQOVJPW-UHFFFAOYSA-N
rxn:5:194936:229234:227780,C#Cc1ncc(-c2ccc(SC)s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,KWJGTVDLVKBZMH-UHFFFAOYSA-N
rxn:5:181279:228419:229295,CCc1cccc(-c2ccnn2C)c1-c1cc(F)c(SC)cc1F,QVGXYHRMKXBCOA-UHFFFAOYSA-N
rxn:5:194936:223454:229009,C#Cc1ncc(-c2ccc[nH]c2=O)cc1-c1cc(C2CC2)cs1,VWZRZRAMHUIMDF-UHFFFAOYSA-N
rxn:5:194947:228764:227980,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c1C,XPZGSSVOFBSAER-UHFFFAOYSA-N
rxn:5:194936:223415:228830,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1ccc(F)c(C)c1F,KSKGZUPCRGSSTD-UHFFFAOYSA-N
rxn:5:194936:223245:229252,C#Cc1ncc(-c2ccc3[nH]ncc3c2OC)cc1-c1cccnc1F,WUTSTDDBJKDDHX-UHFFFAOYSA-N
rxn:5:194936:223462:229205,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1cc(CC)cs1,JVHXQHTVJRBJGQ-UHFFFAOYSA-N
rxn:5:194936:223462:227780,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,HBNFYJRBAFUOFR-UHFFFAOYSA-N
rxn:5:180878:228429:223414,C#Cc1cccc(-c2ccnc3[nH]ccc23)c1-c1c(F)ccc(SC)c1F,ULKOXNFKWMOBTB-UHFFFAOYSA-N
rxn:5:194936:228207:229177,C#Cc1ncc(-c2cc(C3CC3)cnc2F)cc1-c1c(F)cncc1F,CIDVXVBWSNYIKN-UHFFFAOYSA-N
rxn:5:194936:223464:228593,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccncc1C1CC1,CRRTUCKOIAPXTP-UHFFFAOYSA-N
rxn:5:194936:223373:228577,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cncc(C#CC)c1,LHJSVCBMJRSIGJ-UHFFFAOYSA-N
rxn:5:181071:228419:229209,COc1cccc(-c2ccncc2C)c1-c1cc(F)c(SC)cc1F,RTFAMEWCQWJLJQ-UHFFFAOYSA-N
rxn:5:194936:223468:228728,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cnc(OC)c(C)c1,YETBNNIEOXUCLG-UHFFFAOYSA-N
rxn:5:181285:228046:228792,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)c(F)c1,OUTKIPNYWIVHAK-UHFFFAOYSA-N
rxn:5:194936:229230:228475,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1cccc([N+](=O)[O-])c1F,ZDKXIKIRQMHCAQ-UHFFFAOYSA-N
rxn:5:181279:228419:228046,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,KZWMFJCUHUFIER-UHFFFAOYSA-N
rxn:5:181432:228420:228046,CSc1c(F)cc(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)cc1F,FJSJNSYPICKGOG-UHFFFAOYSA-N
rxn:5:194936:223341:228475,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cccc([N+](=O)[O-])c1F,DRPKLAKCTYGXHP-UHFFFAOYSA-N
rxn:5:194936:223468:228777,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(OC)cc1F,XDTJUPGWEZTAOQ-UHFFFAOYSA-N
rxn:5:181279:227980:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)cc1F,PXYOGZKYBRJWIH-UHFFFAOYSA-N
rxn:5:180878:228641:228319,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(C)c(C)cc1F,RDJYWNVFSUHXHG-UHFFFAOYSA-N
rxn:5:194936:223464:229042,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(C)c1F,MTUYWHGZVGESAQ-UHFFFAOYSA-N
rxn:5:194936:228657:227780,C#Cc1ncc(-c2cccn3nccc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,PNALUSOZGFWRNB-UHFFFAOYSA-N
rxn:5:194936:223464:227442,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(-c2ccoc2)c1,HWVXWPVAKGGCDU-UHFFFAOYSA-N
rxn:5:194936:223464:228577,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(C#CC)c1,DCSJPMRPVQGSCZ-UHFFFAOYSA-N
rxn:5:194936:223440:228243,C#Cc1ncc(-c2ccc(C3CC3)[nH]2)cc1-c1cccc(C(C)=O)c1F,HQWDDNICCJSXKK-UHFFFAOYSA-N
rxn:5:194936:229270:227989,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cc(C#CC)ccc1F,UHWJJBGTYXLSAS-UHFFFAOYSA-N
rxn:5:180883:228061:228419,C#Cc1cccc(-c2cccc3onc(C)c23)c1-c1cc(F)c(SC)cc1F,LPMLJWFWFNVVJW-UHFFFAOYSA-N
rxn:5:180883:228916:228419,C#Cc1cccc(-c2cc(F)ncc2OC)c1-c1cc(F)c(SC)cc1F,NOUBGUVOWHLTBN-UHFFFAOYSA-N
rxn:5:180883:228588:228791,C#Cc1cccc(-c2ccnc(C#CC)c2)c1-c1ccc(SC)cc1F,IHEOOQPCXGEBRU-UHFFFAOYSA-N
rxn:5:194936:223464:228377,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C)cc([N+](=O)[O-])c1,VNSVTPWRFOVIGB-UHFFFAOYSA-N
rxn:5:194936:223320:229332,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccoc1,SCVYKPRGAZYPNT-UHFFFAOYSA-N
rxn:5:194936:223320:229106,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(C)cnc1F,ALQOEAQYNKZKOU-UHFFFAOYSA-N
rxn:5:194936:223375:229294,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1coc(C)c1,JPEZBTRZORFFLT-UHFFFAOYSA-N
rxn:5:194936:223320:229259,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccnc(F)c1,DYEGVCMTPRLAPM-UHFFFAOYSA-N
rxn:5:194936:228584:228475,C#Cc1ncc(-c2ccnc(C3CC3)c2)cc1-c1cccc([N+](=O)[O-])c1F,MZUUSHDWXVRYNR-UHFFFAOYSA-N
rxn:5:194936:229341:228377,C#Cc1ncc(-c2ccon2)cc1-c1cc(C)cc([N+](=O)[O-])c1,GMQJLRFANVQJQB-UHFFFAOYSA-N
rxn:5:194936:229344:228377,C#Cc1ncc(-c2cocn2)cc1-c1cc(C)cc([N+](=O)[O-])c1,JKRMTOYSNPFUIE-UHFFFAOYSA-N
rxn:5:194936:223320:229099,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(C)ccnc1F,BBLLUWNFWYTVGS-UHFFFAOYSA-N
rxn:5:194936:228603:229177,C#Cc1ncc(-c2cccc(C(C)=O)c2)cc1-c1c(F)cncc1F,QWFNCBXUKBKZHF-UHFFFAOYSA-N
rxn:5:194936:223375:223446,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1ccnc(C)c1,WTCBZHGKNBZIJM-UHFFFAOYSA-N
rxn:5:194936:223320:228922,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(OC)ccnc1F,FNVOKSCIICANSC-UHFFFAOYSA-N
rxn:5:194936:228018:228475,C#Cc1ncc(-c2cc(F)cc(C3CC3)c2)cc1-c1cccc([N+](=O)[O-])c1F,WHTIYZLBSZSZTH-UHFFFAOYSA-N
rxn:5:194936:223320:229114,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(C)ncc1F,WPXLTNCDCCZTRL-UHFFFAOYSA-N
rxn:5:194936:227408:228475,C#Cc1ncc(-c2cc(C3CCC3)ncc2F)cc1-c1cccc([N+](=O)[O-])c1F,JLCOOYPVHLJFFD-UHFFFAOYSA-N
rxn:5:194936:223320:228913,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccnc(OC)c1F,KDKQUQABJZJYKY-UHFFFAOYSA-N
rxn:5:194936:227837:228475,C#Cc1ncc(-c2cc(C)cc(C3CC3)c2)cc1-c1cccc([N+](=O)[O-])c1F,GTPHDAFLZLCLIQ-UHFFFAOYSA-N
rxn:5:194936:227958:228475,C#Cc1ncc(-c2ccnc(C3CCC3)c2)cc1-c1cccc([N+](=O)[O-])c1F,WDZOOHFDDRFVOS-UHFFFAOYSA-N
rxn:5:194936:228514:228475,C#Cc1ncc(-c2cccc(C3CC3)c2)cc1-c1cccc([N+](=O)[O-])c1F,UKVZRKSNEPHRPX-UHFFFAOYSA-N
rxn:5:194936:223468:228343,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)c(C(=O)OC)s1,VDSCXSGRVVVELC-UHFFFAOYSA-N
rxn:5:194936:223338:229263,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1cnccc1F,JMQTXLWWHUBDDQ-UHFFFAOYSA-N
rxn:5:194936:223315:229332,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1ccoc1,BTKPVVQKJBRKCK-UHFFFAOYSA-N
rxn:5:194936:226668:229177,C#Cc1ncc(-c2cc(F)cc(-n3ccnc3)c2)cc1-c1c(F)cncc1F,SLSUYOBJPLIOAT-UHFFFAOYSA-N
rxn:5:194936:229233:228888,C#Cc1ncc(-c2ccc(OC)s2)cc1-c1cc(C#N)ncc1F,NBCPJPPHOWJWNE-UHFFFAOYSA-N
rxn:5:180883:229037:228046,C#Cc1cccc(-c2ccc(C)c(F)c2)c1-c1ccnc2c1ccn2C,GRBLFFQAXHGCCK-UHFFFAOYSA-N
rxn:5:180883:228319:227999,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C(C)C)cc1F,FYBMACMILSXHRQ-UHFFFAOYSA-N
rxn:5:194947:229020:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cc(C)nc(C)c2)cc1F,FSTTXVWSLPAWPU-UHFFFAOYSA-N
rxn:5:194936:223392:229100,C#Cc1ncc(-c2ccc3[nH]ccc3c2)cc1-c1ccnc(C)c1F,JJLFVEJEOCHMQU-UHFFFAOYSA-N
rxn:5:194936:228671:228375,C#Cc1ncc(-c2cccc3oncc23)cc1-c1c(F)ccc(C#N)c1F,ZLOKYMVLXQFTRC-UHFFFAOYSA-N
rxn:5:194936:223341:229137,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)cccc1F,GRXORXYBXUEMGO-UHFFFAOYSA-N
rxn:5:194936:229197:228475,C#Cc1ncc(-c2cnn(C(F)F)c2)cc1-c1cccc([N+](=O)[O-])c1F,XNFFIIIPJZOJAU-UHFFFAOYSA-N
rxn:5:194936:223461:227651,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1cncc(-c2nccs2)c1,DPHDGEFMPLNTHS-UHFFFAOYSA-N
rxn:5:194936:223338:229255,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1ccncc1F,YCMOJURIXXRRJS-UHFFFAOYSA-N
rxn:5:181072:228319:228792,COc1nccc(-c2cccc(SC)c2-c2ccc(SC)c(F)c2)c1OC,IEDMLOZOEBKHJR-UHFFFAOYSA-N
rxn:5:194936:228999:228475,C#Cc1cncc(-c2cnc(C#C)c(-c3cccc([N+](=O)[O-])c3F)c2)c1,AWGNORZXKVWYMZ-UHFFFAOYSA-N
rxn:5:194936:223468:228406,C#Cc1ncc(-c2c[nH]cn2)cc1-c1c(F)ccc(OC)c1F,QJNJMDOLPQEDBA-UHFFFAOYSA-N
rxn:5:194936:229233:228473,C#Cc1ncc(-c2ccc(OC)s2)cc1-c1cc([N+](=O)[O-])ccc1F,ZGSCGOAPPFRBSE-UHFFFAOYSA-N
rxn:5:180878:228829:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(C)c(F)c1,LJYRUEWLLYMTEZ-UHFFFAOYSA-N
rxn:5:180878:228792:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)c(F)c1,WNNXBTDRFQWMFK-UHFFFAOYSA-N
rxn:5:180883:228764:228009,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc(C2CC2)c(F)c1,HKVFEVFXNWZTDM-UHFFFAOYSA-N
rxn:5:194936:223320:229183,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(F)ncc1F,OFZJZBLHKJHIMR-UHFFFAOYSA-N
rxn:5:180883:228764:227100,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1c(C)cc(C2CC2)cc1F,GNLUKUQUCAVRLK-UHFFFAOYSA-N
rxn:5:180878:228408:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(OC)cc1F,SWFSGLLDHLLSGQ-UHFFFAOYSA-N
rxn:5:194936:223464:223329,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(C)ccc2cn[nH]c12,UPCZEHNPMKCZPR-UHFFFAOYSA-N
rxn:5:194936:223410:228375,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1c(F)ccc(C#N)c1F,VWOGTGSDBMHRKU-UHFFFAOYSA-N
rxn:5:194936:223375:227795,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1ccc(F)c([N+](=O)[O-])c1F,GTERVQAPLHFSSR-UHFFFAOYSA-N
rxn:5:180878:229006:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)cc1,JBFGQOOYQFJPLF-UHFFFAOYSA-N
rxn:5:194936:223320:229263,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cnccc1F,MTZXBYFWWFZNPP-UHFFFAOYSA-N
rxn:5:194936:223341:228473,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cc([N+](=O)[O-])ccc1F,ZOQZJMOAJMRBBZ-UHFFFAOYSA-N
rxn:5:194936:223375:228375,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1c(F)ccc(C#N)c1F,MWIIEHIICFGLBD-UHFFFAOYSA-N
rxn:5:194949:228792:229100,CSc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1F,IUCAHLWBDBNOTE-UHFFFAOYSA-N
rxn:5:194936:223319:227546,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1cccc(C(=O)OC)c1F,CSJYUKGLERTQFI-UHFFFAOYSA-N
rxn:5:180883:228033:228791,C#Cc1cccc(-c2ccc3ncn(C)c3c2)c1-c1ccc(SC)cc1F,BJYGKXOHRDCHRB-UHFFFAOYSA-N
rxn:5:194936:228221:229177,C#Cc1ncc(-c2cc(F)nc(C3CC3)c2)cc1-c1c(F)cncc1F,ZFQMPQNRHWNQLW-UHFFFAOYSA-N
rxn:5:194936:223464:226456,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(-c2ccccc2F)s1,HXVSOSHLJSUEKQ-UHFFFAOYSA-N
rxn:5:194936:228711:229294,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1coc(C)c1,BWVFYSMPAVSPDN-UHFFFAOYSA-N
rxn:5:194936:228711:229317,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1ccc(F)s1,GLTSDSMVWWZNBZ-UHFFFAOYSA-N
rxn:3:59937:413:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)cc1CC,JGDGYIPYPHCFBD-UHFFFAOYSA-N
rxn:3:59937:31525:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5CC)nn4)C2C3)cc1CC,BKVKBVIOKSZZGA-UHFFFAOYSA-N
rxn:3:43458:1305:103896,CCOCC(C(=O)NC(C)(C)c1cccs1)n1cc(-c2cc(C)ns2)nn1,LLIXUBHVFHAXNG-UHFFFAOYSA-N
rxn:3:54545:7692:140179,CCc1cc2c(-c3cn(CCC4C(c5cnc(C(=O)NCC(C)C(C)(C)C)c(C)c5)C4(F)F)nn3)ncnc2s1,LNJRSQNJAMPQGK-UHFFFAOYSA-N
rxn:3:54545:1305:103495,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(OC(C)C)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,DJBPQMGOJXLZTB-UHFFFAOYSA-N
rxn:3:59937:1306:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5c(C)ccnc5C)nn4)C2C3)ccc1C,VCGWVCXOAKGSFL-UHFFFAOYSA-N
rxn:3:59937:32379:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)cc1CC,ZNVDSCLSAPUGNY-UHFFFAOYSA-N
rxn:3:52876:1305:97665,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(F)F)c(C)c3)nn2)sn1,IJXLPHKHDHNRIP-UHFFFAOYSA-N
rxn:3:54545:8721:67547,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,NSDFKIZHPYUCGY-UHFFFAOYSA-N
rxn:3:52876:1305:124024,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CCCC(C)(C)C4)c(C)c3)nn2)sn1,LHILRZXRMCUKRM-UHFFFAOYSA-N
rxn:3:54545:39443:86939,Cc1cc(C2C(CCn3cc(-c4ccns4)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,GTRWRPYTZGHNDB-UHFFFAOYSA-N
rxn:3:52876:1305:132123,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C4CC4(F)F)c(C)c3)nn2)sn1,XRZKZZYAKLNLRZ-UHFFFAOYSA-N
rxn:3:52876:39010:67547,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)n1,BJXAYDSVOOJIOW-UHFFFAOYSA-N
rxn:3:54545:39443:67547,Cc1cc(C2C(CCn3cc(-c4ccns4)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,IAGKRZGAPLFGNK-UHFFFAOYSA-N
rxn:3:54545:38195:67656,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)SC(C)(C)C5)c(C)c4)C3(F)F)nn2)c1,UEUSWEMVUAEIFG-UHFFFAOYSA-N
rxn:3:59937:6377:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc(C)c5C)nn4)C2C3)cc1C(C)C,QLAMVBNEIRWDOZ-UHFFFAOYSA-N
rxn:3:54545:7694:67547,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,PVMOSCSNTNSXOX-UHFFFAOYSA-N
rxn:3:59937:32201:68997,CC(C)c1cncc(-c2cn(C3CCC4(C(=O)Nc5cc6c(s5)CCCC6C)CC34)nn2)c1,BDMWRFSQGPODST-UHFFFAOYSA-N
rxn:3:59937:7692:68997,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCCC7C)CC45)nn3)ncnc2s1,VAFNVAOQDRZBQY-UHFFFAOYSA-N
rxn:3:59969:27782:99989,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccc(C)cc56)nn4)[C@@H]2C3)cc1C1CC1,BXDUHEKMBNJEDB-YBZFOXLFSA-N
rxn:3:52876:1305:92507,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C(C)C)C(C)C)c(C)c3)nn2)sn1,LKEZJNRFNUNQIS-UHFFFAOYSA-N
rxn:3:52876:1305:111623,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CCCCC45CC5)c(C)c3)nn2)sn1,ISWOSMSZYOQXCS-UHFFFAOYSA-N
rxn:3:54545:1306:86939,Cc1cc(C2C(CCn3cc(-c4c(C)ccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,XIEUCKBYSGTVEZ-UHFFFAOYSA-N
rxn:3:54545:7692:86939,CCc1cc2c(-c3cn(CCC4C(c5cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c5)C4(F)F)nn3)ncnc2s1,LAGZJLJXYWPEJI-UHFFFAOYSA-N
rxn:3:54545:31649:67547,Cc1cc(C2C(CCn3cc(-c4cccn5cncc45)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,JJNSTQJBAQGQDJ-UHFFFAOYSA-N
rxn:3:54545:32254:69450,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,GTNHTPBZCLHXQL-UHFFFAOYSA-N
rxn:3:52876:1305:71082,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CCCC4(F)F)c(C)c3)nn2)sn1,VDMNPRBNDCNODK-UHFFFAOYSA-N
rxn:3:59937:2946:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncn5CC)nn4)C2C3)cc1CC,YOIGXQKJJFNJTI-UHFFFAOYSA-N
rxn:3:59937:2565:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nc6sccn56)nn4)C2C3)cc1CC,YLTXBZRPIDFQDY-UHFFFAOYSA-N
rxn:3:59937:179:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)cnc5F)nn4)C2C3)cc1CC,FDTQSTBTPNQLCQ-UHFFFAOYSA-N
rxn:3:52876:1305:103495,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(OC(C)C)C(C)(C)C)c(C)c3)nn2)sn1,OGEAAMFSJREPPD-UHFFFAOYSA-N
rxn:3:59937:7655:68997,CC1CCCc2sc(NC(=O)C34CCC(n5cc(-c6ncnc7c6CCCC7)nn5)C3C4)cc21,AXQLAVCCHOXYBG-UHFFFAOYSA-N
rxn:3:54545:411:67547,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,SLLXAGXOBRQTLP-UHFFFAOYSA-N
rxn:3:59937:31525:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5CC)nn4)C2C3)cc1C,OLAAJRYAVGNFKK-UHFFFAOYSA-N
rxn:3:54545:38195:121407,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)c1,WWSLBIRNOZUERZ-UHFFFAOYSA-N
rxn:3:54545:411:111362,CCC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cnccc4C)nn3)C2(F)F)cc1C)C(C)(C)C,CARZVNOBKABCSA-UHFFFAOYSA-N
rxn:3:59937:30489:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1C,BCHIIVXYRHNDAA-UHFFFAOYSA-N
rxn:3:59937:7655:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)cc1C,NJGFNDPFCWETDY-UHFFFAOYSA-N
rxn:3:52876:37814:140179,Cc1cc(C2CC2CCn2cc(-c3cc(F)cnc3C)nn2)cnc1C(=O)NCC(C)C(C)(C)C,XWZLWAGYOKPMKB-UHFFFAOYSA-N
rxn:3:59969:7654:100466,CC(C)c1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccsc56)nn4)[C@@H]2C3)cc1C(C)C,NZYFIIBAYBOEME-WSNOQYBDSA-N
rxn:3:59937:7655:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)cc1C1CC1,MCTDFJHCZSOVMC-UHFFFAOYSA-N
rxn:3:43458:1305:130361,CCOCC(C(=O)NC1(c2cccs2)CCC1)n1cc(-c2cc(C)ns2)nn1,KGOYUAYMJWSOIZ-UHFFFAOYSA-N
rxn:3:59937:413:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)cc1C,JQVMVMXFIXUBGH-UHFFFAOYSA-N
rxn:3:59937:6377:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc(C)c5C)nn4)C2C3)cc1CC,JJEYQMNKQYJZNU-UHFFFAOYSA-N
rxn:3:59937:6149:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC)nn4)C2C3)cc1C,FZHNBOPCFGPHFF-UHFFFAOYSA-N
rxn:3:59937:6384:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6sccc56)nn4)C2C3)cc1C1CC1,BZCUZLYVIJKJIW-UHFFFAOYSA-N
rxn:3:50150:6147:141397,CCCc1c(-c2cn(CC3C(c4csc(CC(=O)NC)c4)C3(F)F)nn2)cnn1C,VSHLMLZVBKJUKZ-UHFFFAOYSA-N
rxn:3:59937:27782:88863,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc(=O)c7ccccc7s6)CC45)nn3)c2c1,QZIPLHGCDPONET-UHFFFAOYSA-N
rxn:3:54545:38195:111362,CCC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)c4)nn3)C2(F)F)cc1C)C(C)(C)C,UKNLSMJXKOGAAU-UHFFFAOYSA-N
rxn:3:59937:32379:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)cc1C,AYPLMJVEOXGMHE-UHFFFAOYSA-N
rxn:3:59969:39372:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)c(C)s5)nn4)[C@@H]2C3)cc1CC,QTEUNTFKHLWJOM-LEEZEASISA-N
rxn:3:54545:38534:140179,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C)CCCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,WGEXQYWYOYXMSX-UHFFFAOYSA-N
rxn:3:54545:7401:86939,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,KEUGPNDWWWARRB-UHFFFAOYSA-N
rxn:3:54545:1305:100092,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C56CC6)c(C)c4)C3(F)F)nn2)sn1,GTIJCRIEFBCPOG-UHFFFAOYSA-N
rxn:3:54545:31491:67656,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)SC(C)(C)C1,NPRJUPXORQUXTH-UHFFFAOYSA-N
rxn:3:52876:1305:113520,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C(C)(F)F)CCC4)c(C)c3)nn2)sn1,BIZPXYNAZMCOSP-UHFFFAOYSA-N
rxn:3:54545:38195:114254,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC5C6C7)c(C)c4)C3(F)F)nn2)c1,CUOCNIOFTXNVLK-UHFFFAOYSA-N
rxn:3:54545:31525:86939,CCc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)C2(F)F)nn1,MLIDQPMIAMGLSQ-UHFFFAOYSA-N
rxn:3:54545:9307:69450,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,OFESYYFULBYNNK-UHFFFAOYSA-N
rxn:3:59937:31220:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-n5cnc6ccccc65)nn4)C2C3)cc1CC,CSLUAQVQMCXUIZ-UHFFFAOYSA-N
rxn:3:52876:1305:77762,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CC6CC(CC(C6)C4)CC5C)c(C)c3)nn2)sn1,HCQDTPYZKKNGCD-UHFFFAOYSA-N
rxn:3:54545:6149:86939,CCc1c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)cnn1C,LXGXQMLERJLWGN-UHFFFAOYSA-N
rxn:3:52876:17983:140179,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC(C)C(C)(C)C,FADXGJRRVZEYKY-UHFFFAOYSA-N
rxn:3:52876:1305:141987,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCC(CC4(C)C)C5)c(C)c3)nn2)sn1,WVDJCTZJQTWPHJ-UHFFFAOYSA-N
rxn:3:54615:8721:86939,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,VGMSAVQPQKFBFP-UHFFFAOYSA-N
rxn:3:54545:38195:68373,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CSC5)c(C)c4)C3(F)F)nn2)c1,LWYZTFWBCGHSGM-UHFFFAOYSA-N
rxn:3:54615:38328:86939,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,ZUKPXJVCGIOMFS-UHFFFAOYSA-N
rxn:3:52876:1305:117766,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@@H]4CCCC4(C)C)c(C)c3)nn2)sn1,QCNUYMUXMDFYPE-RKOYOZNISA-N
rxn:3:54545:38328:67547,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,UDAGKVQKCIZDTL-UHFFFAOYSA-N
rxn:3:54545:39395:86939,Cc1cc(C2C(CCn3cc(-c4cncs4)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,FQANCUFSGASIQF-UHFFFAOYSA-N
rxn:3:52876:1305:69818,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CCCCC4(F)F)c(C)c3)nn2)sn1,WTQOGCYZZFKMAS-UHFFFAOYSA-N
rxn:3:54545:39010:121162,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@]5(C)CC[C@H](C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,SNJKJZTVIBLADL-HZHRNUSPSA-N
rxn:3:54545:39010:87765,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H](C)C5(C)CCCC5)c(C)c4)C3(F)F)nn2)n1,VDYLRALODIJWSF-TWEIKEKHSA-N
rxn:3:59937:31525:100526,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc(C)c(C5CC5)c4)CC23)nn1,KZCGLJQUMOECIE-UHFFFAOYSA-N
rxn:3:59937:6149:100526,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C6CC6)c5)CC34)nn2)cnn1C,WFNDVZRIYGGPGD-UHFFFAOYSA-N
rxn:3:59937:413:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)cc1C1CC1,MSLDLDKNOBUSBE-UHFFFAOYSA-N
rxn:3:59937:7692:100526,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(C7CC7)c6)CC45)nn3)ncnc2s1,MKRLLYNIYGNMDI-UHFFFAOYSA-N
rxn:3:52876:39010:78705,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@@H]4CCC(C)(C)C4)c(C)c3)nn2)n1,BAYAITFSFJRVOS-VEDCXYSMSA-N
rxn:3:52876:39010:102960,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CCCC4)c(C)c3)nn2)n1,IAVIURIUKIJWGP-UHFFFAOYSA-N
rxn:3:54545:38195:133399,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CC(C)(C)CC5C)c(C)c4)C3(F)F)nn2)c1,WCQSICWLMCNHGQ-UHFFFAOYSA-N
rxn:3:54545:31852:67547,Cc1cc(C2C(CCn3cc(-c4cncc(C(F)(F)F)n4)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,RYYFMVQRKVKCSZ-UHFFFAOYSA-N
rxn:3:54100:32379:74679,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCCC(C)(C)C(C)(C)C)nc4)C3(F)F)nn2)c1F,ZLJAWVQJSXOQOQ-UHFFFAOYSA-N
rxn:3:59937:430:88863,O=C(Nc1cc(=O)c2ccccc2s1)C12CCC(n3cc(-c4ncnc5cnccc45)nn3)C1C2,DEWWPCPGPOQQMI-UHFFFAOYSA-N
rxn:3:59937:465:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cc(C)ccn5)nn4)C2C3)ccc1C,IHJITFXUDIPGLO-UHFFFAOYSA-N
rxn:3:59937:6148:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C(C)C)nn4)C2C3)cc1C,UNOKXLMWBXOCFA-UHFFFAOYSA-N
rxn:3:54545:39010:106411,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC6CC65)c(C)c4)C3(F)F)nn2)n1,SWHOJTAHZCUFEU-UHFFFAOYSA-N
rxn:3:52876:39010:140179,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)nn2)n1,XHKCJDZPISODQU-UHFFFAOYSA-N
rxn:3:52743:38195:85341,Cc1cncc(-c2cn(CCC3CC3c3ccc(C(=O)NC4CC5CCC4(C)C5(C)C)c(C)c3)nn2)c1,COKBLEOJLGPIDS-UHFFFAOYSA-N
rxn:3:59937:6359:88863,O=C(Nc1cc(=O)c2ccccc2s1)C12CCC(n3cc(-c4ncnc5ccc(F)cc45)nn3)C1C2,SGDOOCKHDVYLIC-UHFFFAOYSA-N
rxn:3:61918:38676:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2cccnc2F)nn1)OC,RUBSSLVFHZCFAP-LBPRGKRZSA-N
rxn:3:59937:6137:100526,CCn1ncc(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C6CC6)c5)CC34)nn2)c1C1CC1,PSXDJFVTKWUXSC-UHFFFAOYSA-N
rxn:3:52876:1305:78564,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)C5CCC(C5)C4C)c(C)c3)nn2)sn1,LBNJNMAYISABDS-UHFFFAOYSA-N
rxn:3:59937:7692:84545,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(CC)c(CC)c6)CC45)nn3)ncnc2s1,HDKXOGFINYGRRR-UHFFFAOYSA-N
rxn:3:59937:6378:138803,CCc1cc(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C(C)C)c5)CC34)nn2)ncn1,PSNKIRQEHYCPMW-UHFFFAOYSA-N
rxn:3:54545:1305:117576,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC(C)(C)C5F)c(C)c4)C3(F)F)nn2)sn1,VKDMRMAAGOMYPD-UHFFFAOYSA-N
rxn:3:52876:1305:81565,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c(C)c3)nn2)sn1,QGCHFQJSUCYHSQ-UHFFFAOYSA-N
rxn:3:59937:39055:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6ccccn56)nn4)C2C3)cc1CC,ONYIWFMEKXPCNY-UHFFFAOYSA-N
rxn:3:43458:1305:128461,CCOCC(C(=O)NC12CCCCC1C2(F)F)n1cc(-c2cc(C)ns2)nn1,UXMCPXDYTRIMBH-UHFFFAOYSA-N
rxn:3:59937:30489:68997,CC1CCCc2sc(NC(=O)C34CCC(n5cc(-c6cnn(C)c6C6CC6)nn5)C3C4)cc21,CPBCVXJJDBJLFR-UHFFFAOYSA-N
rxn:3:52876:31649:140179,Cc1cc(C2CC2CCn2cc(-c3cccn4cncc34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,HXUYAKMQCGVRNP-UHFFFAOYSA-N
rxn:3:54545:38195:113520,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)(F)F)CCC5)c(C)c4)C3(F)F)nn2)c1,JAHXZVBXBVBRIO-UHFFFAOYSA-N
rxn:3:61930:38842:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cccnc2)nn1)OC,UJYRKBVCGAMHEB-CYBMUJFWSA-N
rxn:3:54545:38195:123290,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5C6CCC(C6)C5(C)C)c(C)c4)C3(F)F)nn2)c1,NQRPNJLOYVJHQC-UHFFFAOYSA-N
rxn:3:59937:27782:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(C)cc56)nn4)C2C3)cc1C,VVRXKHQMJHUZGW-UHFFFAOYSA-N
rxn:3:54545:411:91725,CCOC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cnccc4C)nn3)C2(F)F)cc1C)C(C)(C)C,KJHBKWNBLIKWSX-UHFFFAOYSA-N
rxn:3:54545:1305:140095,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NOC5CC6CCC5C6)c(C)c4)C3(F)F)nn2)sn1,CCOJTQQHKWIVKH-UHFFFAOYSA-N
rxn:3:59937:38534:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5c6c(nn5C)CCCC6)nn4)C2C3)ccc1C1CC1,JABXQVIMMSZOQI-UHFFFAOYSA-N
rxn:3:54545:38195:116032,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCC(F)(F)C5)c(C)c4)C3(F)F)nn2)c1,MBTMITRVAWYAOR-UHFFFAOYSA-N
rxn:3:61930:38676:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cccnc2F)nn1)OC,RUBSSLVFHZCFAP-GFCCVEGCSA-N
rxn:3:54545:39010:78700,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CC(C)(C)OC5(C)C)c(C)c4)C3(F)F)nn2)n1,OVPLXHFHFCVLKA-UHFFFAOYSA-N
rxn:3:59937:39780:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(C)ncn5)nn4)C2C3)ccc1C,FATLFQIJLVCNQF-UHFFFAOYSA-N
rxn:3:59937:14045:68997,CC1CCCc2sc(NC(=O)C34CCC(n5cc(-c6cncc(-c7cccs7)c6)nn5)C3C4)cc21,RAXGVVIMFAHKCJ-UHFFFAOYSA-N
rxn:3:61918:38842:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2cccnc2)nn1)OC,UJYRKBVCGAMHEB-ZDUSSCGKSA-N
rxn:3:49156:1305:112033,COCC(C(=O)NC(C)Cc1ccc(C)s1)n1cc(-c2cc(C)ns2)nn1,WSXORFBZZOOLAF-UHFFFAOYSA-N
rxn:3:54545:38195:71082,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC5(F)F)c(C)c4)C3(F)F)nn2)c1,BKDAKLIYNFALQL-UHFFFAOYSA-N
rxn:3:54545:39010:123072,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CCC5(C)C)c(C)c4)C3(F)F)nn2)n1,OGSVEFMXJUZWQT-UHFFFAOYSA-N
rxn:3:59937:32201:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)cc1C,NZNURTGNUOAMQK-UHFFFAOYSA-N
rxn:3:59937:7697:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6c(C)csc56)nn4)C2C3)cc1CC,HNNAOWSLAILEMN-UHFFFAOYSA-N
rxn:3:54545:1305:92507,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C(C)C)C(C)C)c(C)c4)C3(F)F)nn2)sn1,FADPFXZAVLHILB-UHFFFAOYSA-N
rxn:3:59937:27942:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5N(C)C)nn4)C2C3)cc1C1CC1,QSMSPLBHELSBAC-UHFFFAOYSA-N
rxn:3:54545:1305:91344,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5(C)C6CCC5(C)CC6)c(C)c4)C3(F)F)nn2)sn1,FMDOIKYPOJIHDM-UHFFFAOYSA-N
rxn:3:59969:6147:98272,CCCc1c(-c2cn([C@@H]3C[C@@]4(C(=O)Nc5ccc(C)c(CC)c5)C[C@@H]34)nn2)cnn1C,PDSMSYXSAXQXRN-KWOQKUFVSA-N
rxn:3:59937:6148:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C(C)C)nn4)C2C3)ccc1C1CC1,RFTIKOUOSICYIM-UHFFFAOYSA-N
rxn:3:59937:22938:84545,CCc1ccnc(-c2cn(C3CCC4(C(=O)Nc5ccc(CC)c(CC)c5)CC34)nn2)c1,BCMRKXDUCWYTNS-UHFFFAOYSA-N
rxn:3:54545:39010:83555,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CC(F)(F)C5(F)F)c(C)c4)C3(F)F)nn2)n1,SOFXLQCNXJRMNE-UHFFFAOYSA-N
rxn:3:52876:1305:83692,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4C5CCCC4CC5)c(C)c3)nn2)sn1,KQJYVGQQSMXSKT-UHFFFAOYSA-N
rxn:3:54545:7694:86939,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,KACAVQBFRSEBCM-UHFFFAOYSA-N
rxn:3:54545:39443:140179,Cc1cc(C2C(CCn3cc(-c4ccns4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,VPQYILPAVJHBKF-UHFFFAOYSA-N
rxn:3:52876:7692:140179,CCc1cc2c(-c3cn(CCC4CC4c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)nn3)ncnc2s1,FLXWTSHFOBKKRD-UHFFFAOYSA-N
rxn:3:54545:1305:83031,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5C(F)(F)C56CCC6)c(C)c4)C3(F)F)nn2)sn1,KXNJBFYRZWZVBK-UHFFFAOYSA-N
rxn:3:54545:39010:75391,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C(C)(C)C6C)c(C)c4)C3(F)F)nn2)n1,JRMUZNJZYUDBLK-UHFFFAOYSA-N
rxn:3:54545:1305:113817,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCC56CCC(C)(C5)C6(C)C)c(C)c4)C3(F)F)nn2)sn1,UMJBXNOOEQJHOA-UHFFFAOYSA-N
rxn:3:59937:31346:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1CC,BKIMEPDLUVZMCB-UHFFFAOYSA-N
rxn:3:54545:38763:86939,Cc1cc(C2C(CCn3cc(-c4scnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,XBQGYRCYHCOSIU-UHFFFAOYSA-N
rxn:3:52876:1305:71719,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4C(C)(C)C4(C)C)c(C)c3)nn2)sn1,RVGRZEDVIVRHLE-UHFFFAOYSA-N
rxn:3:52876:1305:132181,CCC1([C@@H](C)NC(=O)c2ncc(C3CC3CCn3cc(-c4cc(C)ns4)nn3)cc2C)CCC1,OXPXBNOGQZXCJM-LWEYNCJUSA-N
rxn:3:54545:39010:66426,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5CCCC5(C)C)c(C)c4)C3(F)F)nn2)n1,CGTKVVUSYYPNIL-UHFFFAOYSA-N
rxn:3:54545:38195:138016,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C(C)C6(C)C)c(C)c4)C3(F)F)nn2)c1,HURJFFHKZGFQLI-UHFFFAOYSA-N
rxn:3:54615:31365:86939,Cc1cc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)cc(F)n1,XHAJKZUERBGXTE-UHFFFAOYSA-N
rxn:3:61930:32195:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cc(F)cnc2F)nn1)OC,SBKVJWGVBQUAAK-GFCCVEGCSA-N
rxn:3:54545:38195:72661,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(F)(F)C5(C)C)c(C)c4)C3(F)F)nn2)c1,CEAUFHCLADIEPD-UHFFFAOYSA-N
rxn:3:54545:39010:133626,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6(CCC6)C56CCC6)c(C)c4)C3(F)F)nn2)n1,JHQVGLAFKKIXIY-UHFFFAOYSA-N
rxn:3:52876:38306:140179,Cc1cc(C2CC2CCn2cc(-c3nccnc3F)nn2)cnc1C(=O)NCC(C)C(C)(C)C,GCTQWOUADNFMCG-UHFFFAOYSA-N
rxn:3:43458:1305:68373,CCOCC(C(=O)NCC1(C)CSC1)n1cc(-c2cc(C)ns2)nn1,DNFKDEJFHGWXHX-UHFFFAOYSA-N
rxn:3:59937:39055:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnc6ccccn56)nn4)C2C3)ccc1C,JSLRVZDKXHBPSX-UHFFFAOYSA-N
rxn:3:54615:38326:86939,Cc1cc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)ccn1,AEORIVMKRJCTGT-UHFFFAOYSA-N
rxn:3:59969:7654:111877,O=C(Nc1cc(C2CC2)cs1)[C@@]12C[C@@H](n3cc(-c4ncnc5ccsc45)nn3)[C@@H]1C2,WHPGMCZIAMYERH-QSZISKGPSA-N
rxn:3:54545:39010:122935,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,LLQQMKFMROXYFK-UHFFFAOYSA-N
rxn:3:54545:38195:81781,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5[C@H]6CCC(F)(F)[C@H]65)c(C)c4)C3(F)F)nn2)c1,UECNNVRMKSIYAZ-UGMDCUIQSA-N
rxn:3:59937:16841:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C6CC6)c5C5CC5)nn4)C2C3)ccc1C1CC1,PPGAPIWIYXHWSS-UHFFFAOYSA-N
rxn:3:49156:1305:87323,COCC(C(=O)NC(C)(C)Cc1ccsc1)n1cc(-c2cc(C)ns2)nn1,XOJVPSNOEPNYRI-UHFFFAOYSA-N
rxn:3:59969:27782:160657,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc7c(c6)Cc6ccccc6CC7)C[C@@H]45)nn3)c2c1,TXKAYJOTIPRGQN-SBAONXBNSA-N
rxn:3:59937:39336:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5sccc5C)nn4)C2C3)cc1CC,LPTQXJMMFJLFCU-UHFFFAOYSA-N
rxn:3:54545:2565:67547,Cc1cc(C2C(CCn3cc(-c4c(C)nc5sccn45)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,DFOVWCBFQJKEQJ-UHFFFAOYSA-N
rxn:3:59937:6387:100526,Cc1nsc(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C6CC6)c5)CC34)nn2)n1,CIRJKYKEXVREKC-UHFFFAOYSA-N
rxn:3:59937:32201:93475,CC(C)c1cncc(-c2cn(C3CCC4(C(=O)Nc5cc6c(s5)CCCC6)CC34)nn2)c1,CTDNSJBIUZPONX-UHFFFAOYSA-N
rxn:3:52876:1305:120642,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCC(CC4)CC5)c(C)c3)nn2)sn1,LNERHDTXOBTQQZ-UHFFFAOYSA-N
rxn:3:59937:430:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6cnccc56)nn4)C2C3)cc1CC,FODFHZNNQLRKPJ-UHFFFAOYSA-N
rxn:3:54545:39010:95421,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCC(F)(C5)C6)c(C)c4)C3(F)F)nn2)n1,ATSSDFBFYLIAKL-UHFFFAOYSA-N
rxn:3:54545:5439:71910,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCCCC1,DZISBFJJTRYGEX-UHFFFAOYSA-N
rxn:3:52876:38534:140179,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CCCC4)nn2)cnc1C(=O)NCC(C)C(C)(C)C,ZUDGDHSYHNQIOI-UHFFFAOYSA-N
rxn:3:54615:34475:86939,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4F)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,RKNPFBQLDKBJKC-UHFFFAOYSA-N
rxn:3:54545:413:86939,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,CVSDNVRBNSGDHY-UHFFFAOYSA-N
rxn:3:59937:6378:87956,CCc1cc(-c2cn(C3CCC4(C(=O)Nc5ccc(C6CC6)c(C6CC6)c5)CC34)nn2)ncn1,WYFPYKZPQUOOGK-UHFFFAOYSA-N
rxn:3:54545:2985:67547,Cc1cc(C2C(CCn3cc(-c4c(C)cnn4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,NLFFEBYPKQXIGG-UHFFFAOYSA-N
rxn:3:52876:7668:140179,Cc1nc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)nn2)c2ccncc2n1,JLKOWNGPBCUTGZ-UHFFFAOYSA-N
rxn:3:54545:38306:69450,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,JDTFZGDHHPKFEA-UHFFFAOYSA-N
rxn:3:54545:1305:108348,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5C6(C)CCC(C6)C5(C)C)c(C)c4)C3(F)F)nn2)sn1,BRAXZNWHWDPRQS-UHFFFAOYSA-N
rxn:3:54545:34475:67547,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,TYFBVXOZAPPFNH-UHFFFAOYSA-N
rxn:3:52876:1305:108061,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCCC(CC4)C5)c(C)c3)nn2)sn1,XZHPWEKDEZNDDL-UHFFFAOYSA-N
rxn:3:54615:38195:117532,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC5CCSC5(C)C)c(C)c4)C3(F)F)nn2)c1,PHCGXXHTXRUSIY-UHFFFAOYSA-N
rxn:3:52876:1305:111146,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CC5CCC4C5)c(C)c3)nn2)sn1,AQOJLMHUYLRJHG-UHFFFAOYSA-N
rxn:3:54615:2565:86939,Cc1cc(C2C(CCn3cc(-c4c(C)nc5sccn45)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,LGTNGZUUXHEXSE-UHFFFAOYSA-N
rxn:3:59937:7141:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc6c5cnn6C)nn4)C2C3)cc1CC,MORBHTJVVQZSRK-UHFFFAOYSA-N
rxn:3:52876:1305:92992,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C(C)C)CC4)c(C)c3)nn2)sn1,SVYWMOSQTMXALC-UHFFFAOYSA-N
rxn:3:54545:38195:94493,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(C)C5CC5)c(C)c4)C3(F)F)nn2)c1,OXJCJUUKJGWIBE-UHFFFAOYSA-N
rxn:2:114698:156548,CC(Nc1ccc2oc(C3CC3)nc2n1)c1ccc(-c2cccc3nsnc23)s1,PRQUQFLNYQFOTR-UHFFFAOYSA-N
rxn:2:150248:165292,COc1ccc2c(=O)[nH]c(NC(C)CCc3cc(C)c4sccc4n3)nc2c1,GJLRRIMVWKZMGH-UHFFFAOYSA-N
rxn:2:79150:159258,CC(NCCc1cc(C2CC2)no1)c1ncc(-c2ccc3ncsc3c2)s1,RBZNZMSSQPAMEM-UHFFFAOYSA-N
rxn:2:85733:166234,CC(Nc1cc(-c2cn(C)cn2)[nH]n1)c1cnc(-c2ccc3ncsc3c2)s1,QYWIAXCZCAUBPE-UHFFFAOYSA-N
rxn:2:132355:169604,CC(NCc1cn2cnccc2n1)c1ccc(-c2ccc3ncsc3c2)s1,DNNCYUXNLHZDBL-UHFFFAOYSA-N
rxn:2:135063:159258,CCc1c(C)nn2c(NC(C)c3ncc(-c4ccc5ncsc5c4)s3)ncnc12,JVVRMOMYGHSWLS-UHFFFAOYSA-N
rxn:2:127622:169604,CC(NCc1ccc(C2CC2)s1)c1ccc(-c2ccc3ncsc3c2)s1,YBCJLCBMVWCBCS-UHFFFAOYSA-N
rxn:2:133691:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc(N(C)C)ccn1,LDMACUXDIUNCGM-UHFFFAOYSA-N
rxn:2:98819:159258,Cc1cccn2nc(C3CC(NC(C)c4ncc(-c5ccc6ncsc6c5)s4)C3)nc12,MDDWUTTYIGLSJR-UHFFFAOYSA-N
rxn:2:93081:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3c2CCC3)C1,SKTUEVNAGKCFDF-UHFFFAOYSA-N
rxn:2:121375:145209,Cc1nc[nH]c1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,QIQFNRHUZLWHIC-UHFFFAOYSA-N
rxn:2:157350:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CCN(c2cc(C)cc3ncnn23)CC1,BGWUBXGRKNMDBG-UHFFFAOYSA-N
rxn:2:129325:156548,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,FAQZDCKWYXAURA-UHFFFAOYSA-N
rxn:2:72820:159258,CCSc1ccc(NC(C)c2ncc(-c3ccc4ncsc4c3)s2)cn1,DPNNRSQBRRIHKF-UHFFFAOYSA-N
rxn:2:72203:169604,Cc1ccsc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,VSYQPCVGAMVEID-UHFFFAOYSA-N
rxn:2:129325:145452,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,KSMNJWRDKUFJQG-UHFFFAOYSA-N
rxn:2:109670:145452,Cc1sccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,IMZFSTITIMMRCU-UHFFFAOYSA-N
rxn:2:90788:145452,COc1cc(C)ccc1OCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,BRSPRJUSNRGOTB-UHFFFAOYSA-N
rxn:2:77923:145452,CSc1ccccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,RUFFLSGWYIPMFW-UHFFFAOYSA-N
rxn:2:104870:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3c2CCCC3)C1,DTXMJDAKZDPLIV-UHFFFAOYSA-N
rxn:2:135704:148983,CCc1ccccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,QTCDDIHSLLCZKX-UHFFFAOYSA-N
rxn:2:72203:145452,Cc1ccsc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,IQZDFFADYPQHIJ-UHFFFAOYSA-N
rxn:2:133597:145452,Cc1csc(C#CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)n1,CBJXJVNSHSEIFH-UHFFFAOYSA-N
rxn:2:104969:169604,COc1ccncc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,FEMOFKZTQUCOFE-UHFFFAOYSA-N
rxn:2:108169:145452,CC(NCC#Cc1nccs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,JUDFXSHAEXPFNL-UHFFFAOYSA-N
rxn:2:108169:156548,CC(NCC#Cc1nccs1)c1ccc(-c2cccc3nsnc23)s1,BLMNUMXKWIWYFJ-UHFFFAOYSA-N
rxn:2:72913:145452,CC(NCC#Cc1ncccn1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OSJNNHOHTHMBQO-UHFFFAOYSA-N
rxn:2:102959:145452,CC(NCC#Cc1cccs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,GTUKHNMUIOJIGO-UHFFFAOYSA-N
rxn:2:105036:169604,Cc1cccc(C)c1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,BZPCAOMBXBVUHH-UHFFFAOYSA-N
rxn:2:135704:169604,CCc1ccccc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,PYVAECSBVXNWHS-UHFFFAOYSA-N
rxn:2:113279:156548,CSCc1sccc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,JNEWXQIWNICKNY-UHFFFAOYSA-N
rxn:2:99940:116388,CCn1ncc2c1CC[C@@H](NC(C)SCC#Cc1csc(C(C)=O)c1)C2,HBZAKCBMVMHBBB-KPMSDPLLSA-N
rxn:2:137297:148983,CC(NCCc1c[nH]c2ccsc12)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,QIGNEOUDYZNOFL-UHFFFAOYSA-N
rxn:2:135339:148983,CC(NCc1c[nH]c2cnccc12)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,XQECDNNPMXJQTE-UHFFFAOYSA-N
rxn:2:135650:145452,CC(NCc1cc2[nH]ncc2s1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,DIJVVCHOHJRENA-UHFFFAOYSA-N
rxn:2:85993:159258,CSc1ncc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)s1,JQNDQSZVACRSQW-UHFFFAOYSA-N
rxn:2:98138:169604,Cc1cccnc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,HXNLMDHQLZBWNF-UHFFFAOYSA-N
rxn:2:131326:159258,CC(CCNC(C)c1ncc(-c2ccc3ncsc3c2)s1)c1ccon1,QXEDRXQXZNVFJL-UHFFFAOYSA-N
rxn:2:134195:96812,CC(=O)c1cc(CCCSC(C)NC2CCN(c3nc(C)ns3)C2)cs1,MECBEFUHDLXADD-UHFFFAOYSA-N
rxn:2:153702:157403,CCc1nn(-c2cnc(OC)c(C)c2)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,PAGIMKRBCNHFEJ-UHFFFAOYSA-N
rxn:2:109175:145452,CCSCC#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,IBEFTDBPCGEEIX-UHFFFAOYSA-N
rxn:2:96690:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3c2CCCC3)CC1,ZTFGVEDOFBVMQH-UHFFFAOYSA-N
rxn:2:86617:124690,CC(=O)c1sccc1C#CCSC(C)NC1CN(c2nc(C)nc3c2CCCC3)C1,WMDVPHYQCGBDDQ-UHFFFAOYSA-N
rxn:2:155437:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CCN(c2cc(C)nc3ncnn23)CC1,DMXHGQXGMGIABZ-UHFFFAOYSA-N
rxn:2:133597:148983,Cc1csc(C#CCNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)n1,GUKLIJHAILLREI-UHFFFAOYSA-N
rxn:2:70165:169604,CC(NCC1CC1c1cnc[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,LWSSTIPCGMTMDY-UHFFFAOYSA-N
rxn:2:108529:109025,Cc1csc(-c2cc(C(C)Nc3nc4cnncc4[nH]3)cs2)c1,RSVLYAKYUFGGFJ-UHFFFAOYSA-N
rxn:2:133686:159258,CC(NCc1cc2cc[nH]cc-2n1)c1ncc(-c2ccc3ncsc3c2)s1,GHYSPQLELSQPRW-UHFFFAOYSA-N
rxn:2:67716:169604,CCc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nn1C(C)C,WKVGZTCLFCKCEX-UHFFFAOYSA-N
rxn:2:120568:169604,Cc1cnc(C#CCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c(C)c1,IGVCKECFXDFNDF-UHFFFAOYSA-N
rxn:2:127741:159258,CCCc1cc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)nn1CC,UUKSAFSJHMCLDA-UHFFFAOYSA-N
rxn:2:68361:169604,CC(C)c1csc(CCNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,MWZOXIGOLIKJIR-UHFFFAOYSA-N
rxn:2:129548:72825,CCCSCCC(C)NCc1sc2[nH]nc(CC)c2c1C,YWUATQPZMFUBLR-UHFFFAOYSA-N
rxn:2:146921:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CCN(c2ncnc3sccc23)CC1,WSNSXGZRKIGLKA-UHFFFAOYSA-N
rxn:2:130068:148983,COc1cccc2[nH]cc(CNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c12,YHNQEXTUSURFKW-UHFFFAOYSA-N
rxn:2:146193:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(C)nc3ncnn23)C1,LTFHZYNBOARUMB-UHFFFAOYSA-N
rxn:2:77923:148983,CSc1ccccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,LDMKXJVEJCZRGT-UHFFFAOYSA-N
rxn:2:66393:145452,CCc1cccc2c(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c[nH]c12,UVGPHJWSULCNSO-UHFFFAOYSA-N
rxn:2:134199:145452,CC(NCC#Cc1n[nH]c2ccccc12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,GXZRHHPYBPTPOZ-UHFFFAOYSA-N
rxn:2:168185:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3scc(C)c23)CC1,NFBFYSUNHJOQTE-UHFFFAOYSA-N
rxn:2:77717:145452,CSCCCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WRUXJKMNBVYIFJ-UHFFFAOYSA-N
rxn:2:72068:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CN(c2nc(C)nc3c2CCC3)C1,CMTZKZCPOZBWCS-UHFFFAOYSA-N
rxn:2:148697:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCCN(c2cc(C)nc3ncnn23)C1,KRNVHRFBHZVKBJ-UHFFFAOYSA-N
rxn:2:96712:145452,CC(NCCCc1ccsn1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ODMWZZIXZOZNJX-UHFFFAOYSA-N
rxn:2:130902:145452,CC(NCCCC1CCCC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OBMLBZGYCMLUKB-UHFFFAOYSA-N
rxn:2:110900:172676,Cc1ncc(CNC(C)c2cc3cc(-c4cccc5ncoc45)ccc3o2)cc1OC1CC1,GMAYKQQNLMRNPH-UHFFFAOYSA-N
rxn:2:110900:155530,Cc1ncc(CNC(C)c2ccc(-c3cccc4ncoc34)cn2)cc1OC1CC1,OMYMVAAUDFMLKO-UHFFFAOYSA-N
rxn:2:110900:168581,Cc1ncc(CNC(C)c2ccc(-c3cccc4ncoc34)cc2)cc1OC1CC1,AGVMEJGVLRTHKU-UHFFFAOYSA-N
rxn:2:110900:167649,Cc1ncc(CNC(C)c2ncc(-c3ccc4ncccc4c3)cn2)cc1OC1CC1,IHCVIPSHZQEIAU-UHFFFAOYSA-N
rxn:2:110900:146526,COc1cccc(-c2ccc3oc(C(C)NCc4cnc(C)c(OC5CC5)c4)cc3c2)n1,VCSWHFUNJOUOLX-UHFFFAOYSA-N
rxn:2:156787:157222,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3cnc(C)c4cc[nH]c34)cn2)nc(C2CC2)n1,KDXVBLMXTIOJNL-UHFFFAOYSA-N
rxn:2:123282:172676,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1cc2cc(-c3cccc4ncoc34)ccc2o1,XKTVGZUEASAFRO-UHFFFAOYSA-N
rxn:2:110900:171602,Cc1ncc(CNC(C)c2ccc(-c3ccc4ncccc4c3)cc2)cc1OC1CC1,JGMCKRHIIUUYHB-UHFFFAOYSA-N
rxn:2:110900:168622,Cc1ncc(CNC(C)c2cnc(-c3ccc4ncccc4c3)cn2)cc1OC1CC1,HBVQBLYBYNTHPN-UHFFFAOYSA-N
rxn:2:125217:79583,CCc1ccccc1C(C)NC1CCN(c2ccnc(C3CC3)n2)C1,OFNSYDJPKKDFOP-UHFFFAOYSA-N
rxn:2:156787:156168,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3cnc4[nH]ccc4c3)cc2)nc(C2CC2)n1,ILPTVDRNPSGTED-UHFFFAOYSA-N
rxn:2:110900:172450,Cc1ncc(CNC(C)c2ccc(-c3cnc4ccccc4c3)cc2)cc1OC1CC1,BBHNPPFZYPLXQQ-UHFFFAOYSA-N
rxn:2:125217:89045,CC(NC1CCN(c2ccnc(C3CC3)n2)C1)c1ncccc1C1CC1,SCDVUXWHGGYNCB-UHFFFAOYSA-N
rxn:2:123282:152467,CCOc1ccc2nccc(-c3ccc(C(C)Nc4n[nH]c5nc(C6CC6)ccc45)nc3)c2c1,REFJGIHEXSWYJU-UHFFFAOYSA-N
rxn:2:123282:147262,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc(-c3cnco3)cc2)cn1,LRISFXVPILXHFO-UHFFFAOYSA-N
rxn:2:123282:160027,Cc1[nH]nc2ccc(-c3ccnc(C(C)Nc4n[nH]c5nc(C6CC6)ccc45)c3)cc12,AJYJHTPCJUHYAO-UHFFFAOYSA-N
rxn:2:125217:132696,Cc1ccnc(C(C)NC2CCN(c3ccnc(C4CC4)n3)C2)c1C1CC1,HHTAYHASPKOLBD-UHFFFAOYSA-N
rxn:2:110900:150511,Cc1ncc(CNC(C)c2ccc(-c3cnc4ccccc4n3)cn2)cc1OC1CC1,KDPKMRPRDPAXHJ-UHFFFAOYSA-N
rxn:2:125217:69608,CCCC(C)CCC(C)NC1CCN(c2ccnc(C3CC3)n2)C1,HXRZQMNYPSTXJK-UHFFFAOYSA-N
rxn:2:156787:160414,COc1ccc2cc(-c3c[nH]c(C(C)NCc4cc(-c5cnoc5C)nc(C5CC5)n4)n3)ccc2c1,HNHFQUFHMOZPGU-UHFFFAOYSA-N
rxn:2:116445:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1cnn2c1CCCC2,FYAXWHAYPNRJBV-UHFFFAOYSA-N
rxn:2:79679:156548,CC(Nc1cc(-c2ncccn2)no1)c1ccc(-c2cccc3nsnc23)s1,KDYAJPUKPNDJNL-UHFFFAOYSA-N
rxn:2:120472:156548,Cc1cnccc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,MXKRGYKVWFLDPK-UHFFFAOYSA-N
rxn:2:135202:117630,CC(=O)c1ccc(CCCSC(C)NC2CCN(c3nncs3)C2)s1,DXEVMYDXMXIAIL-UHFFFAOYSA-N
rxn:2:136201:141436,CCOc1cccc2[nH]cc(CCNC(C)c3ccc(-c4cnn(C)c4)s3)c12,STOQXVZUZFUBJF-UHFFFAOYSA-N
rxn:2:106574:169604,COc1cc(C)ccc1CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,WTPLFDXVABSKBA-UHFFFAOYSA-N
rxn:2:75454:169604,CCCC(C)c1nc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)cs1,DDMQMRNDVNRAOR-UHFFFAOYSA-N
rxn:2:85545:159258,CC(Nc1ccnn1-c1cc(C2CC2)ccn1)c1ncc(-c2ccc3ncsc3c2)s1,TVTWPEJWPYCEGN-UHFFFAOYSA-N
rxn:2:139953:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CN(c2nccs2)C1,DTXCFYQJZDPCAR-UHFFFAOYSA-N
rxn:2:117743:156548,Cc1ccnc(C#CCNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,NPPAOTHGGQLRBS-UHFFFAOYSA-N
rxn:2:167835:166336,COc1cn[nH]c(=O)c1-c1ccc(C(C)Nc2nc(C)c(-c3ccnc(C4CC4)c3)s2)s1,DPCZPFYHQWDWKB-UHFFFAOYSA-N
rxn:2:119386:156548,CC(C)c1n[nH]/c(=N\NC(C)c2ccc(-c3cccc4nsnc34)s2)s1,OGRJLIZRAOGTAE-UHFFFAOYSA-N
rxn:2:132071:156548,CC(NCCC1CC1c1cscn1)c1ccc(-c2cccc3nsnc23)s1,UTQGSUALKNWLAE-UHFFFAOYSA-N
rxn:2:103981:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1nnc(-c2cc[nH]n2)s1,BXKIDAWSKYQNRU-UHFFFAOYSA-N
rxn:2:132637:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CN(c2ncnc(C)c2C)C1,CTJGTUFEOGNZFI-UHFFFAOYSA-N
rxn:2:91289:157403,CCc1nn(-c2ccc(C(C)C)cc2)cc1CNC(C)c1ccc(-c2ncncc2OC)s1,XYZRJVNBDXTMOJ-UHFFFAOYSA-N
rxn:2:139172:169604,CC(Nc1cc(-c2nccs2)[nH]n1)c1ccc(-c2ccc3ncsc3c2)s1,BHLIPELZEMPSBE-UHFFFAOYSA-N
rxn:2:69993:169604,Cc1nccnc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,PJFNHZQDTQZPTI-UHFFFAOYSA-N
rxn:2:110360:163415,Cc1cncc(-c2csc(C(C)Nn3c(=O)[nH][nH]c3=O)c2)c1,DYNFMWZJJAQFIZ-UHFFFAOYSA-N
rxn:2:100817:169604,CC(NCc1cc2ccncc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,XXFPSVXEEDMBDB-UHFFFAOYSA-N
rxn:2:129959:137856,CCc1cc(=O)[nH]c(N2CCC(NC(C)SCCC#Cc3ccsc3C(C)=O)C2)n1,COEWGOMJUYRSIW-UHFFFAOYSA-N
rxn:2:91909:145452,Cc1cscc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,DYPIMYJUZPKZEN-UHFFFAOYSA-N
rxn:2:125389:145452,CC(NCc1cnc2c(c1)CCCCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OCUYQJKDMBLHQZ-UHFFFAOYSA-N
rxn:2:156436:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(C)nc3ncnn23)CC1,MQAZEEREEXJBEO-UHFFFAOYSA-N
rxn:2:105036:145452,Cc1cccc(C)c1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,XMNNAFXQEPOPKN-UHFFFAOYSA-N
rxn:2:100845:145452,CC(NCC#Cc1cccc2[nH]ncc12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,KHASOTCOLBQISZ-UHFFFAOYSA-N
rxn:2:93935:145452,Cc1cccc2c(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c[nH]c12,ZKRGEGBLNGCJRR-UHFFFAOYSA-N
rxn:2:101061:145452,Cc1ccsc1CCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,KZZUTIJIMMNETF-UHFFFAOYSA-N
rxn:2:80018:145452,CCc1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc(C2CC2)n1,KMBMLAFEVOXUFN-UHFFFAOYSA-N
rxn:2:109670:145209,Cc1sccc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,ANGCYJDWQJZHBY-UHFFFAOYSA-N
rxn:2:129325:148983,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,IXQHHFQBOYVTFZ-UHFFFAOYSA-N
rxn:2:159687:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3sc(C)cc23)CC1,WCCNGJVXTZXNRY-UHFFFAOYSA-N
rxn:2:85379:145452,COc1ccc(C)cc1OCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WKGGPQYBXWQDGN-UHFFFAOYSA-N
rxn:2:141177:124690,CC(=O)c1sccc1C#CCSC(C)NCC#Cc1ncnc2[nH]ccc12,VQUASNHEACDAFO-UHFFFAOYSA-N
rxn:2:135704:145452,CCc1ccccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,FZLVSFNTTMEKPE-UHFFFAOYSA-N
rxn:2:81768:145452,CCc1nc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)ccc1OC,RHGQRYUZSVOKJB-UHFFFAOYSA-N
rxn:2:110900:145452,Cc1ncc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cc1OC1CC1,KGRDIWKWIFACJY-UHFFFAOYSA-N
rxn:2:94990:145452,COc1ccc2c(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c[nH]c2n1,WQKCJWMGQOBBLK-UHFFFAOYSA-N
rxn:2:113674:145452,CC(NCc1cc(C2CC2)nc(C2CC2)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,QMJQCUSVWGURIW-UHFFFAOYSA-N
rxn:2:114027:148983,CC(NCc1cc2[nH]ccc2s1)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,TYUOTRXDEDOMSJ-UHFFFAOYSA-N
rxn:4:178688:227787,O=[N+]([O-])c1cc(-c2cc(F)cc(OC(F)F)c2F)cc(Cl)c1F,LZYYFPPVOYEESQ-UHFFFAOYSA-N
rxn:4:220564:228880,N#Cc1cc(-c2n[nH]c([N+](=O)[O-])n2)cc(Cl)n1,HXLPAVYOOBBUON-UHFFFAOYSA-N
rxn:4:202846:226433,Cc1cc(-c2cncc(C(=O)CC#N)c2)cc(-c2cncs2)c1,VCZGEGDWMQQICO-UHFFFAOYSA-N
rxn:4:199066:228377,Cc1cc(-c2ccnc3ccc(C)c(Cl)c23)cc([N+](=O)[O-])c1,ALTXJHYWPKJYAA-UHFFFAOYSA-N
rxn:4:199168:229009,Clc1ncc(-c2cc(C3CC3)cs2)c2c1CCCC2,OMMWAMVAWIEHHQ-UHFFFAOYSA-N
rxn:4:208172:229009,O=[N+]([O-])c1cncc(-c2cc(C3CC3)cs2)c1F,AUUGKVWFZOVOLT-UHFFFAOYSA-N
rxn:4:198426:229009,Clc1ncc(-c2cc(C3CC3)cs2)c2ccsc12,HQDSTCLVAZYPMU-UHFFFAOYSA-N
rxn:4:192168:229205,CCc1csc(-c2cnc(Cl)c(OC(C)C)c2)c1,QKDPYSHIGHZVRT-UHFFFAOYSA-N
rxn:4:191773:227178,COc1c(F)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],YQNABNOQUDKIOP-UHFFFAOYSA-N
rxn:4:188455:227178,COC(=O)c1c(F)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],OVLKWNIEDHRITH-UHFFFAOYSA-N
rxn:4:209962:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)cc2cc[nH]c12,VGWDACQUEWIGKN-UHFFFAOYSA-N
rxn:4:196433:228711,Cc1cnc(C#N)c(-c2cc(C)c(F)c(-c3cnco3)c2)c1,UXIDHWDQBVTBLD-UHFFFAOYSA-N
rxn:4:191711:227178,COc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],RTLYZIPFNQALDQ-UHFFFAOYSA-N
rxn:4:192407:229157,COc1cc(-c2ccnc(C#N)n2)cc(-c2cnco2)c1,FHWIDWSMCIUVNN-UHFFFAOYSA-N
rxn:4:186232:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)cc(F)c1OCC1CC1,ZYOPQFHSRIGVES-UHFFFAOYSA-N
rxn:4:205961:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1-c1ccncc1,QJYYMLCLZZCKAB-UHFFFAOYSA-N
rxn:4:195957:229157,N#Cc1nccc(-c2cc(Cl)cc(-c3cnco3)c2)n1,FPPYJZXUVOPPQF-UHFFFAOYSA-N
rxn:4:191581:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1C(F)F,SNGCTMUCKUCVKP-UHFFFAOYSA-N
rxn:4:192272:229157,N#Cc1nccc(-c2cc(-c3cnco3)cc(C(F)(F)F)c2)n1,DCYDRIKCPUKIGF-UHFFFAOYSA-N
rxn:4:193264:227178,Cc1ccc(-c2ccc(-c3cccc4cnc(Cl)cc34)cc2[N+](=O)[O-])cc1,JYWZPERUQNMDNO-UHFFFAOYSA-N
rxn:4:181415:229157,COc1cc(-c2ccnc(C#N)n2)cc(C)c1Cl,VNJUIFGNGYWPBD-UHFFFAOYSA-N
rxn:4:179584:229157,COCc1cc(-c2ccnc(C#N)n2)cc(C)c1F,AAYRGMOOQDHOBC-UHFFFAOYSA-N
rxn:4:182076:229157,Cc1ccc(-c2cc(-c3ccnc(C#N)n3)cc(C)c2F)cc1,PFSSSUDBEJIRPT-UHFFFAOYSA-N
rxn:4:196500:227283,N#Cc1cc(-c2cc(C3CCOC3)ccn2)cc(C2CC2)n1,YYVLVPAEJZXVFB-UHFFFAOYSA-N
rxn:4:188999:227178,CC(C)Oc1c(F)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],BTVUNHQVPPCPLN-UHFFFAOYSA-N
rxn:4:212255:228475,Cc1ccc(-c2cccc([N+](=O)[O-])c2F)c2nc(Cl)ncc12,VYJTVYYNRKXHMV-UHFFFAOYSA-N
rxn:4:200102:229096,CCOC(=O)c1c(C#N)ccc(-c2cc(C)cnc2Cl)c1[N+](=O)[O-],KUVAKMUCIBJGLY-UHFFFAOYSA-N
rxn:4:195543:227178,Cc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],VGLDVIOGIBCIEX-UHFFFAOYSA-N
rxn:4:211580:226326,N#CC1(c2cccc(-c3cc4cc[nH]c4nc3F)c2F)CC1,LYRSROMIMTXWJT-UHFFFAOYSA-N
rxn:4:208518:229011,Clc1ncc(-c2ccc(C3CC3)s2)c(C2CC2)n1,KMXPWXQSJIEWDS-UHFFFAOYSA-N
rxn:4:208143:229009,O=[N+]([O-])c1cncc(-c2cc(C3CC3)cs2)c1Cl,KHMNAVKEXGJQSH-UHFFFAOYSA-N
rxn:4:207305:229009,COc1cc(-c2cc(C3CC3)cs2)c2ccnc(C#N)c2c1,LERGSAQBQYPYDU-UHFFFAOYSA-N
rxn:4:188402:229157,CCOC(=O)c1cc(-c2ccnc(C#N)n2)cnc1F,FRFXKQGMCSRPKT-UHFFFAOYSA-N
rxn:4:201458:229009,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C3CC3)cs2)c1Cl,CNOCOWSJGFPXPI-UHFFFAOYSA-N
rxn:4:220335:229009,Cn1cc(Oc2nc(Cl)ncc2-c2cc(C3CC3)cs2)cn1,PSNFBVFFUALVOK-UHFFFAOYSA-N
rxn:4:210009:229009,N#Cc1ncc(-c2cc(C3CC3)cs2)c2ccccc12,DDXWYLKGSZXPGR-UHFFFAOYSA-N
rxn:4:218102:229009,Clc1ncc(-c2cc(C3CC3)cs2)c2cn[nH]c12,HYAOBWYJVWTIFR-UHFFFAOYSA-N
rxn:4:198635:226000,CC(=O)Oc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],XEIOJPLEHXQQKV-UHFFFAOYSA-N
rxn:4:212428:229325,O=c1onc2n1-c1cc(-c3cscc3Cl)ccc1OC2,HCPQKQLXHHICKF-UHFFFAOYSA-N
rxn:4:212428:229318,O=c1onc2n1-c1cc(-c3ccsc3Cl)ccc1OC2,UUOAXPVKXKGFLZ-UHFFFAOYSA-N
rxn:4:210459:229205,CCc1csc(-c2cc(C)c(Cl)c3c(C#N)nccc23)c1,CXOPEDWRQBWTCK-UHFFFAOYSA-N
rxn:4:188160:228953,O=[N+]([O-])c1cccc(-c2cc(F)cc(F)c2Cl)c1OC(F)(F)F,VPJAKQJHJAJACQ-UHFFFAOYSA-N
rxn:4:220438:225365,CC(C)Oc1c(F)c(F)c(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c(F)c1F,JDRSJFBKZJTDIN-UHFFFAOYSA-N
rxn:4:210459:229010,Cc1cc(-c2cc(C(C)C)cs2)c2ccnc(C#N)c2c1Cl,MSKIBOXICCVRAI-UHFFFAOYSA-N
rxn:4:191798:223375,COc1c([N+](=O)[O-])ccc(-c2cc(F)cc3[nH]ncc23)c1F,LDNWUITYVIAMLR-UHFFFAOYSA-N
rxn:4:197380:228475,COc1ccc(-c2cccc([N+](=O)[O-])c2F)c2ccncc12,WYMMZBDAZWBXKS-UHFFFAOYSA-N
rxn:4:194933:228147,CCCc1cc(-c2cc(C#N)oc2C)cnc1Cl,GBYLYGXFGBZWJW-UHFFFAOYSA-N
rxn:4:220878:228008,Cc1c([N+](=O)[O-])cn2ncnc2c1-c1cc(Cl)cc(C2CC2)c1,JBCWCJLYLGBMQI-UHFFFAOYSA-N
rxn:4:218182:223217,O=c1[nH]ccc2cc(-c3cc(F)c4cnc(Cl)nn34)ccc12,WQGPXUNLOSYRMR-UHFFFAOYSA-N
rxn:4:179215:226337,CCC(=O)c1cccc(-c2cc(C3CC3)cc(C#N)c2Cl)c1F,GZKXUYVIRIDMGD-UHFFFAOYSA-N
rxn:4:200134:229075,COC(=O)Cc1ccc(-c2cc(C)c(C#N)s2)c([N+](=O)[O-])c1C#N,UEHLAZVOYPFYIK-UHFFFAOYSA-N
rxn:4:210005:229100,Cc1nccc(-c2ccc3ccnc(C#N)c3c2)c1F,BOXPEUTZQVCSCO-UHFFFAOYSA-N
rxn:4:191454:225013,COC(=O)c1ccnc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,ZWFBQUWLNJMNJH-UHFFFAOYSA-N
rxn:4:210005:222476,Cc1cccc(CNC(=O)c2cc(-c3ccc4ccnc(C#N)c4c3)ccc2Cl)c1,KXNAILKDUCKLEB-UHFFFAOYSA-N
rxn:4:218060:225011,N#CC1(c2cccc(-c3cnc4[nH]cnc4c3Cl)c2F)CCCC1,CUGZVSJPOPCXBX-UHFFFAOYSA-N
rxn:4:210207:229157,COc1cc(-c2ccnc(C#N)n2)cc2n[nH]c(Cl)c12,FCVWFJHNWRTMJC-UHFFFAOYSA-N
rxn:4:188518:229009,Cc1ncc(-c2cc(C3CC3)cs2)cc1OCCF,FKCQJQBSISWGKB-UHFFFAOYSA-N
rxn:4:188819:229157,CCOC(=O)c1cc(-c2ccnc(C#N)n2)cc(C)n1,ZNPKNBACHFDMFY-UHFFFAOYSA-N
rxn:4:210009:228563,CC(C)Cc1csc(-c2cnc(C#N)c3ccccc23)c1,NOAPSLQFWMZVKZ-UHFFFAOYSA-N
rxn:4:207987:226773,COC(=O)c1c(Cl)ccc(-c2sc(Cl)nc2C#N)c1F,SJPAQISKAIKXFQ-UHFFFAOYSA-N
rxn:4:188844:229157,CCOC(=O)c1cc(-c2ccnc(C#N)n2)cnc1C,DWXQMEHPTWHLNQ-UHFFFAOYSA-N
rxn:4:198680:229009,Cc1csc2c(Cl)ncc(-c3cc(C4CC4)cs3)c12,ADMFYERHOJJKIV-UHFFFAOYSA-N
rxn:4:179408:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)cc(Cl)c1C,RKGRSMURDIHGEC-UHFFFAOYSA-N
rxn:4:217241:228563,CC(C)Cc1csc(-c2cc(C#N)nc3[nH]ccc23)c1,MDAQGQLBBQOHJK-UHFFFAOYSA-N
rxn:4:217257:228563,CC(C)Cc1csc(-c2cnc(C#N)c3[nH]ccc23)c1,CGXZTOMDTQBLAE-UHFFFAOYSA-N
rxn:4:201456:229009,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C3CC3)cs2)c1,KDIVSXJVESMBMX-UHFFFAOYSA-N
rxn:4:208987:229009,Cc1ncc(-c2cc(C3CC3)cs2)c(C2CC2)n1,CLHYOCNDDLZIGF-UHFFFAOYSA-N
rxn:4:208518:229009,Clc1ncc(-c2cc(C3CC3)cs2)c(C2CC2)n1,BIRDFWKBJJRNIG-UHFFFAOYSA-N
rxn:4:217257:229009,N#Cc1ncc(-c2cc(C3CC3)cs2)c2cc[nH]c12,XGGNBTNCDNCTGC-UHFFFAOYSA-N
rxn:4:217257:228355,N#Cc1ncc(-c2cc(-n3cccn3)cs2)c2cc[nH]c12,DZTKIBQWVJNONY-UHFFFAOYSA-N
rxn:4:210009:228016,N#Cc1ncc(-c2cc(C3CCCC3)cs2)c2ccccc12,KFKNMKQAYGCKSS-UHFFFAOYSA-N
rxn:4:188178:228958,O=[N+]([O-])c1cc(OC(F)F)cc(-c2ccc(F)c(F)c2Cl)c1F,SSCHWNULADYJST-UHFFFAOYSA-N
rxn:4:195820:227028,N#CC1(c2cccc(-c3cnc(Cl)c(C4CC4)c3F)c2)CC1,PORJGKMSBBZBRS-UHFFFAOYSA-N
rxn:4:218182:225013,Fc1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)n2nc(Cl)ncc12,PCDJQSATXLUXQN-UHFFFAOYSA-N
rxn:4:202846:225013,N#CCC(=O)c1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,LGGSUICZNHTSCV-UHFFFAOYSA-N
rxn:4:211490:227323,CCC(C)c1cc(-c2cncc3[nH]cc(Cl)c23)cnc1Cl,FPVGIEMDFOBBKM-UHFFFAOYSA-N
rxn:4:212257:228479,Cc1ccc2cnc(Cl)nc2c1-c1ccc(F)c([N+](=O)[O-])c1,CXHVTLDZKCVAGF-UHFFFAOYSA-N
rxn:4:210300:225387,O=[N+]([O-])c1cc(-c2cc(C(F)(F)F)cc3cnc(Cl)nc23)c(F)c(C(F)(F)F)c1,RCJJYXNRRVCBKV-UHFFFAOYSA-N
rxn:4:220838:227676,COc1c(F)c(-c2cc3cn[nH]c3nc2C#N)cc(C)c1Cl,QOCSELUFYXCJES-UHFFFAOYSA-N
rxn:4:201256:223410,COC(=O)c1ccc(-c2c[nH]c3cnccc23)c(C#N)c1[N+](=O)[O-],BXRWKMLOAQJLCC-UHFFFAOYSA-N
rxn:4:192048:226433,Cc1cc(-c2cncc(C(=O)C3CC3)c2)cc(-c2cncs2)c1,FTMSSASTKODXHI-UHFFFAOYSA-N
rxn:4:184305:226206,COC(=O)COc1c(F)cc(-c2cccc3cnc(OC)cc23)c(F)c1[N+](=O)[O-],RCKPKLPYEZJKNP-UHFFFAOYSA-N
rxn:4:211422:226326,N#CC1(c2cccc(-c3cnc4[nH]ccc4c3)c2F)CC1,VIMKAAMXQUYTCH-UHFFFAOYSA-N
rxn:4:202849:227622,COC(=O)c1cc(-c2cc(-n3ccc(C)n3)cs2)c(C#N)[nH]1,QXPOMAQVSYYFPP-UHFFFAOYSA-N
rxn:4:212083:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cnc2[nH]cc(C)c2c1Cl,IQIGHSNWKDRFSB-UHFFFAOYSA-N
rxn:4:206432:227856,O=S(=O)(c1cncc(-c2ccc3ccncc3c2)c1Cl)N1CCCC1,DCKHQEGQVGWVJU-UHFFFAOYSA-N
rxn:4:210022:227798,N#Cc1cc2c(-c3ccc(Cl)c([N+](=O)[O-])c3F)cccc2cn1,JATWGAZRGVKYLU-UHFFFAOYSA-N
rxn:4:218182:228662,Fc1cc(-c2cc3cnccc3s2)n2nc(Cl)ncc12,FNJBWLXJSSIYOY-UHFFFAOYSA-N
rxn:4:207986:227804,N#Cc1nc(-c2cc([N+](=O)[O-])sc2[N+](=O)[O-])sc1Cl,XAPXISGTEZCEKQ-UHFFFAOYSA-N
rxn:4:200146:228999,C#Cc1cncc(-c2cc(C#N)c([N+](=O)[O-])c(CC(=O)OC)c2)c1,IFCXDPMCKZIOBL-UHFFFAOYSA-N
rxn:4:211166:225014,Fc1cnc(Cl)nc1-c1cc(-c2nccs2)cc(C2CC2)c1,QYKIPCJWUSPFMB-UHFFFAOYSA-N
rxn:4:212428:228951,O=c1onc2n1-c1cc(-c3ccc(Cl)c(F)c3F)ccc1OC2,KFEYSYGGWCWTKP-UHFFFAOYSA-N
rxn:4:210271:222994,O=[N+]([O-])c1ccc(-c2cccc(N3CCC(O)CC3)c2)c2cnc(Cl)cc12,BPEGADQYSFJBEA-UHFFFAOYSA-N
rxn:4:188744:229101,COc1cc(-c2c(C)ccnc2Cl)ccc1C=C[N+](=O)[O-],OWPYGJUXLZHVBJ-UHFFFAOYSA-N
rxn:4:217251:225603,N#Cc1nccc2c(-c3cccc(C4(C#N)CCC4)c3F)c[nH]c12,XCXXENYMHMZJLH-UHFFFAOYSA-N
rxn:4:200102:229101,CCOC(=O)c1c(C#N)ccc(-c2c(C)ccnc2Cl)c1[N+](=O)[O-],HIQKETLYBUFWMH-UHFFFAOYSA-N
rxn:4:215391:223325,Cc1n[nH]c2cccc(-c3cnc(S(N)(=O)=O)c([N+](=O)[O-])c3)c12,CQGYRKBKKYTGKY-UHFFFAOYSA-N
rxn:4:201458:229230,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C#N)cs2)c1Cl,CVSKNNWIUIRBHK-UHFFFAOYSA-N
rxn:4:211438:229009,Clc1ncc(-c2cc(C3CC3)cs2)c2cc[nH]c12,IAZMOIUNOPRPHT-UHFFFAOYSA-N
rxn:4:188447:227178,COC(=O)c1c(Cl)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],UWYWFHCHKBCLCG-UHFFFAOYSA-N
rxn:4:211527:227581,CCOc1c(F)ccc(-c2c[nH]c3cncc(Cl)c23)c1F,DVCORMUNUBMZSI-UHFFFAOYSA-N
rxn:4:212362:227798,Cc1n[nH]c2c(C)cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)cc12,FTZXMUUNPIUGFI-UHFFFAOYSA-N
rxn:4:199168:229011,Clc1ncc(-c2ccc(C3CC3)s2)c2c1CCCC2,FMEHBELZADEBCC-UHFFFAOYSA-N
rxn:4:205365:227178,NS(=O)(=O)c1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],RNVORVQXTHGNTG-UHFFFAOYSA-N
rxn:4:210009:229011,N#Cc1ncc(-c2ccc(C3CC3)s2)c2ccccc12,HZQHNFOYFNSTKM-UHFFFAOYSA-N
rxn:4:186104:229009,O=C(OCC1CC1)c1cc(-c2cc(C3CC3)cs2)cnc1Cl,DNKKKCVCWRBBAV-UHFFFAOYSA-N
rxn:4:198416:229009,Clc1ncc(-c2cc(C3CC3)cs2)c2sccc12,JUKJGNCCONQBSB-UHFFFAOYSA-N
rxn:4:217619:228628,c1nc2[nH]nc(C3CC3)c2cc1-c1cc(C2CCC2)cs1,NLJUSRYHHIQECS-UHFFFAOYSA-N
rxn:4:197381:227798,COc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2ccncc2c1,QLXDCBFWYZKGSK-UHFFFAOYSA-N
rxn:4:212256:225745,Cc1cc(-c2ccc(CC(C)C)c([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,SLHZQJDKJSNMJM-UHFFFAOYSA-N
rxn:4:185963:227178,CC(=O)COc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],KHFZOYYKBDFXSC-UHFFFAOYSA-N
rxn:4:207987:226776,COC(=O)c1cc(-c2sc(Cl)nc2C#N)cc(Cl)c1F,QYOQUJVLXXLMJA-UHFFFAOYSA-N
rxn:4:192946:229157,N#Cc1nccc(-c2cc(-c3cscn3)cc(C3CC3)c2)n1,ZEXASXBPYLCCOQ-UHFFFAOYSA-N
rxn:4:196433:227035,Cc1cc(-c2cc(C#N)cc(C3CC3)c2)cc(-c2cnco2)c1F,UUZGCZXGRKWAMQ-UHFFFAOYSA-N
rxn:4:218105:227445,Clc1ncc2ccc(-c3cnc(Cl)c(C4CCC4)c3)n2n1,ZSZYGLCKRWYHLL-UHFFFAOYSA-N
rxn:4:207987:225797,CC(C)(C)c1ccc(-c2sc(Cl)nc2C#N)cc1[N+](=O)[O-],YSCRSYHLRZANQQ-UHFFFAOYSA-N
rxn:4:199024:226043,COc1c(F)cc(Cl)c(-c2cc(C)cc3cnccc23)c1[N+](=O)[O-],HIBNTOFLWLTATC-UHFFFAOYSA-N
rxn:4:200102:228930,CCOC(=O)c1c(C#N)ccc(-c2ccnc(F)c2SC)c1[N+](=O)[O-],AXJPXSYDDSEUBK-UHFFFAOYSA-N
rxn:4:198752:226043,COc1c(F)cc(Cl)c(-c2cccc3cncc(Cl)c23)c1[N+](=O)[O-],KIEKJOXUQSSANL-UHFFFAOYSA-N
rxn:4:217245:228421,COc1cc(Cl)cc(-c2c[nH]c3cncc(C#N)c23)c1F,HSAUAFSBBKFJPR-UHFFFAOYSA-N
rxn:4:202849:228607,CCc1cc(-c2cc(C(=O)OC)[nH]c2C#N)ccc1Cl,XRMNIUHHKNUZNV-UHFFFAOYSA-N
rxn:4:200102:229109,CCOC(=O)c1c(C#N)ccc(-c2ccc(C)nc2F)c1[N+](=O)[O-],XERSSNDFOIQEFU-UHFFFAOYSA-N
rxn:4:201265:228014,COC(=O)c1cc(-c2cccc(C3CC3)c2Cl)cc(C#N)c1[N+](=O)[O-],DZERYBWGPHBFCY-UHFFFAOYSA-N
rxn:4:217298:223244,COc1cc2[nH]ncc2cc1-c1c[nH]c2c(C#N)ncc(F)c12,ISKAUWBNWWKQBQ-UHFFFAOYSA-N
rxn:4:208152:229009,O=[N+]([O-])c1cc(Cl)c(-c2cc(C3CC3)cs2)cn1,SWIVRLDUEOLWRU-UHFFFAOYSA-N
rxn:4:210459:229009,Cc1cc(-c2cc(C3CC3)cs2)c2ccnc(C#N)c2c1Cl,QHUQITCIQSZYFC-UHFFFAOYSA-N
rxn:4:208171:229009,O=[N+]([O-])c1cc(F)c(-c2cc(C3CC3)cs2)cn1,QLTIOUQNHSIYGT-UHFFFAOYSA-N
rxn:4:218102:229011,Clc1ncc(-c2ccc(C3CC3)s2)c2cn[nH]c12,FYDPBPOBZUOMOI-UHFFFAOYSA-N
rxn:4:212256:225797,Cc1cc(-c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,XGAYZJSPSUUYNV-UHFFFAOYSA-N
rxn:4:188608:228995,CCOc1ccc(-c2cncc(CC)c2)c(F)c1[N+](=O)[O-],VBCONFIYXUSXQQ-UHFFFAOYSA-N
rxn:4:217245:227669,COc1c(F)c(C)cc(-c2c[nH]c3cncc(C#N)c23)c1F,UJSNYTXCMZSRIT-UHFFFAOYSA-N
rxn:4:210142:227795,CSc1n[nH]c2cccc(-c3ccc(F)c([N+](=O)[O-])c3F)c12,SEJQNNJGSLEYIK-UHFFFAOYSA-N
rxn:4:191633:227550,CCOc1ccc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c(F)c1Cl,PXCMLZIJFQMQJV-UHFFFAOYSA-N
rxn:4:202849:227618,COC(=O)c1cc(-c2ccc(-n3cnc(C)c3)s2)c(C#N)[nH]1,RDVCBQNDUXREIH-UHFFFAOYSA-N
rxn:4:211965:229009,Cc1ncc(-c2cc(C3CC3)cs2)c2cc[nH]c12,GWCUILZKCXAAMJ-UHFFFAOYSA-N
rxn:4:208152:229205,CCc1csc(-c2cnc([N+](=O)[O-])cc2Cl)c1,AHPSNGUDNLKHPE-UHFFFAOYSA-N
rxn:4:208152:229011,O=[N+]([O-])c1cc(Cl)c(-c2ccc(C3CC3)s2)cn1,SKIAPYWIUVNOCV-UHFFFAOYSA-N
rxn:4:207304:229009,COc1ccc(-c2cc(C3CC3)cs2)c2ccnc(C#N)c12,XVMACNVOGJSKDY-UHFFFAOYSA-N
rxn:4:217257:228352,N#Cc1ncc(-c2ccc(-n3cccn3)s2)c2cc[nH]c12,FXYJIUJWESWOEZ-UHFFFAOYSA-N
rxn:4:207305:229011,COc1cc(-c2ccc(C3CC3)s2)c2ccnc(C#N)c2c1,KKYMWWVRBRVMAZ-UHFFFAOYSA-N
rxn:4:211941:229009,Cc1c(-c2cc(C3CC3)cs2)cnc2cc[nH]c12,IPZCOVJWERHZCO-UHFFFAOYSA-N
rxn:4:207305:223440,COc1cc(-c2ccc(C3CC3)[nH]2)c2ccnc(C#N)c2c1,XFTQOKFOXHZVQR-UHFFFAOYSA-N
rxn:4:188595:228711,CCOc1c(Cl)cc(-c2cc(C)cnc2C#N)cc1[N+](=O)[O-],FSWVFUCDRWXJLE-UHFFFAOYSA-N
rxn:4:178778:228471,O=C(c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)ccc(Cl)c1F)C(F)(F)F,KRVYKMLSWLSGEY-UHFFFAOYSA-N
rxn:4:188608:229119,CCOc1ccc(-c2cncc(C)c2Cl)c(F)c1[N+](=O)[O-],TYRNBDLZAATBJF-UHFFFAOYSA-N
rxn:4:210269:228403,COc1c(F)ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c1F,YSSSMBRPLSFIFA-UHFFFAOYSA-N
rxn:4:210009:228562,CCC(C)c1csc(-c2cnc(C#N)c3ccccc23)c1,FECVNYUEDNQKHM-UHFFFAOYSA-N
rxn:4:208141:229009,O=[N+]([O-])c1cc(-c2cc(C3CC3)cs2)cnc1Cl,URRVRNJHTJCEQR-UHFFFAOYSA-N
rxn:4:199032:229009,O=C1CCCc2c1cncc2-c1cc(C2CC2)cs1,KDLZBJVCJALOEE-UHFFFAOYSA-N
rxn:4:198582:229157,Cc1cc(-c2ccnc(C#N)n2)cc2ncoc12,HHIGTQOWYJVCPZ-UHFFFAOYSA-N
rxn:4:210025:226043,COc1c(F)cc(Cl)c(-c2ccc3ncc(C#N)c(Cl)c3c2)c1[N+](=O)[O-],NKAACAMZTVHFJJ-UHFFFAOYSA-N
rxn:4:188655:226340,Cc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c(OC(F)F)c([N+](=O)[O-])c1,XTUJTXKHZJZCEI-UHFFFAOYSA-N
rxn:4:200137:229101,COC(=O)Cc1ccc(-c2c(C)ccnc2Cl)c(C#N)c1[N+](=O)[O-],QJYJDMGDJWOHMI-UHFFFAOYSA-N
rxn:4:211600:227445,Fc1cncc2[nH]cc(-c3cnc(Cl)c(C4CCC4)c3)c12,MAYUNDGAAREHGZ-UHFFFAOYSA-N
rxn:4:201252:228585,COC(=O)c1c(C#N)ccc(-c2cnccc2C2CC2)c1[N+](=O)[O-],KQOHEEJUQFCENA-UHFFFAOYSA-N
rxn:4:188744:228593,COc1cc(-c2ccncc2C2CC2)ccc1C=C[N+](=O)[O-],VKASKKOEJXCZEJ-UHFFFAOYSA-N
rxn:4:208424:228237,CC(C)c1cc(-c2cc(-n3ccnc3)co2)cnc1Cl,KHNWOJBABOLYAI-UHFFFAOYSA-N
rxn:4:195643:227178,Cc1cc([N+](=O)[O-])cc(-c2cccc3cnc(Cl)cc23)c1F,ATKOYRHTSCVPIC-UHFFFAOYSA-N
rxn:4:217504:228475,Cc1cc(-c2cccc([N+](=O)[O-])c2F)c2c(C#N)nccn12,LQPYCHSBZXKKBJ-UHFFFAOYSA-N
rxn:4:179031:229157,CCOc1cc(-c2ccnc(C#N)n2)c(F)cc1Cl,SYWZZCQJQIGYPN-UHFFFAOYSA-N
rxn:4:211166:229011,Fc1cnc(Cl)nc1-c1ccc(C2CC2)s1,ODPLXXKIPFKTQJ-UHFFFAOYSA-N
rxn:4:190566:229157,CCOC(=O)c1cc(-c2ccnc(C#N)n2)cc2cc[nH]c12,UUVYCCPHOSMGHC-UHFFFAOYSA-N
rxn:4:217298:228563,CC(C)Cc1csc(-c2c[nH]c3c(C#N)ncc(F)c23)c1,VNSPKDIUIMRZMF-UHFFFAOYSA-N
rxn:4:202879:223325,Cc1n[nH]c2cccc(-c3ccc([N+](=O)[O-])c(CC#N)c3)c12,WHXLRGWAQAGNKK-UHFFFAOYSA-N
rxn:4:188956:225011,CC(C)COc1cc(-c2cccc(C3(C#N)CCCC3)c2F)cnc1Cl,KHZCKJSLRASRTK-UHFFFAOYSA-N
rxn:4:198753:226043,COc1c(F)cc(Cl)c(-c2ccc3cnccc3c2Cl)c1[N+](=O)[O-],GFVFMMKNKAJQHW-UHFFFAOYSA-N
rxn:4:218105:225786,Fc1cc(-c2ccc3cnc(Cl)nn23)ccc1Cn1cccn1,IYZWCMOEKPPWBD-UHFFFAOYSA-N
rxn:4:211527:225275,COCCOc1c(F)c(C)cc(-c2c[nH]c3cncc(Cl)c23)c1F,QIJPMCJLCPRLRO-UHFFFAOYSA-N
rxn:4:210207:228888,COc1cc(-c2cc(C#N)ncc2F)cc2n[nH]c(Cl)c12,VTBZTJBUHZWNIZ-UHFFFAOYSA-N
rxn:4:217302:228421,COc1cc(Cl)cc(-c2cc(F)cc3[nH]nc(C#N)c23)c1F,RZCLNMCOMORFTA-UHFFFAOYSA-N
rxn:4:188183:228950,O=[N+]([O-])c1c(F)ccc(-c2c(Cl)ccc(F)c2F)c1OC(F)F,YTPHGLSICFVBOD-UHFFFAOYSA-N
rxn:4:201255:228995,CCc1cncc(-c2cc(C#N)c(C(=O)OC)c([N+](=O)[O-])c2)c1,QRQNBESQQNGCTH-UHFFFAOYSA-N
rxn:4:196745:226043,COc1c(F)cc(Cl)c(-c2c(C)cc(-c3cnco3)cc2C)c1[N+](=O)[O-],XHMMODRBXBJDJU-UHFFFAOYSA-N
rxn:4:210305:227795,C#Cc1nn(C)c2ccc(-c3ccc(F)c([N+](=O)[O-])c3F)cc12,VTIYPVVIOWRUJR-UHFFFAOYSA-N
rxn:4:179394:226340,N#Cc1cc(-c2ccc(OC3COC3)c(F)c2)c(Cl)c(C2CC2)c1,YTTLDWUHNKDPGO-UHFFFAOYSA-N
rxn:4:218003:225013,c1ncc2[nH]cc(-c3cc(-c4cncs4)cc(C4CC4)c3)c2n1,HVWXRNJSXOCVGO-UHFFFAOYSA-N
rxn:4:197725:229157,CCN1C(=O)C(=O)c2cc(-c3ccnc(C#N)n3)cc(C)c21,PTFBIZIHVDPMDK-UHFFFAOYSA-N
rxn:4:218184:223386,O/N=C/c1ccc(Cl)c(-c2c(F)c(F)cc3nn[nH]c23)c1,VGAMHJLHXVPDST-YAXRCOADSA-N
rxn:4:201256:228593,COC(=O)c1ccc(-c2ccncc2C2CC2)c(C#N)c1[N+](=O)[O-],STJCLFVSLSOXDU-UHFFFAOYSA-N
rxn:4:188744:229208,COc1cc(-c2cncc(C)c2)ccc1C=C[N+](=O)[O-],NLRDISXZMVGHDX-UHFFFAOYSA-N
rxn:4:211381:227323,CCC(C)c1cc(-c2cncc3[nH]ccc23)cnc1Cl,JMFBAHXQLVQYEJ-UHFFFAOYSA-N
rxn:4:188033:227068,COC(=O)c1cc(-c2ccc(CC(C)C)cc2F)c(C#N)o1,NSWJGAFMSGTYDS-UHFFFAOYSA-N
rxn:4:201256:226935,COC(=O)c1ccc(-c2ccc3cncc(C)c3c2)c(C#N)c1[N+](=O)[O-],XMZJHHSLLUQLAH-UHFFFAOYSA-N
rxn:4:200129:229125,COC(=O)Cc1ccc(C#N)c(-c2cncc(C)c2F)c1[N+](=O)[O-],MRSVAAQEFGMRRF-UHFFFAOYSA-N
rxn:4:179222:226340,CC(=O)Cc1cc(F)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,BGPGHMHKPAWRPT-UHFFFAOYSA-N
rxn:4:218164:227410,Clc1ncnc2c(-c3cc(-c4ccncc4)cs3)c[nH]c12,JLFJYFQCXXTIAH-UHFFFAOYSA-N
rxn:4:200102:229099,CCOC(=O)c1c(C#N)ccc(-c2c(C)ccnc2F)c1[N+](=O)[O-],YACWVMBRVWCPSD-UHFFFAOYSA-N
rxn:4:200129:227176,COC(=O)Cc1ccc(C#N)c(-c2ccc3ccnc(Cl)c3c2)c1[N+](=O)[O-],SCPKNOPFGPYMGR-UHFFFAOYSA-N
rxn:4:200137:227177,COC(=O)Cc1ccc(-c2cccc3ccnc(Cl)c23)c(C#N)c1[N+](=O)[O-],VXOIQJIZZVVUMP-UHFFFAOYSA-N
rxn:4:206432:225323,Cn1ncc2cc(-c3cncc(S(=O)(=O)N4CCCC4)c3Cl)cc(C(F)(F)F)c21,OUCUCFMVGUSFTE-UHFFFAOYSA-N
rxn:4:185819:223324,COC(=O)Cc1cc(C#N)c(F)c(-c2cc(C)c3cn[nH]c3c2)c1,ZGAKLYQUUBFMGQ-UHFFFAOYSA-N
rxn:4:201458:225323,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C(F)(F)F)c3c(cnn3C)c2)c1Cl,LNHYRAZLYAMEAT-UHFFFAOYSA-N
rxn:4:201458:227150,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C)c3c(cnn3C)c2)c1Cl,RMEWDMBYCBPTPN-UHFFFAOYSA-N
rxn:4:210202:227798,COc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cn2cncc12,SLBRXQFTFLVRPU-UHFFFAOYSA-N
rxn:4:206432:223331,O=S(=O)(c1cncc(-c2cc(F)c3[nH]ccc3c2)c1Cl)N1CCCC1,OCVZODYLDPTIIQ-UHFFFAOYSA-N
rxn:4:201458:223324,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C)c3cn[nH]c3c2)c1Cl,YYJZKDNFNDJFTB-UHFFFAOYSA-N
rxn:4:201458:223319,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C)c3[nH]ncc3c2)c1Cl,MUELLXDYASHIDO-UHFFFAOYSA-N
rxn:4:218167:228626,CCc1cccc(-c2c[nH]c3cnc(Cl)nc23)c1F,DOGNXANDOQWTLV-UHFFFAOYSA-N
rxn:4:202849:228056,COC(=O)c1cc(-c2cc(C)c3nccn3c2)c(C#N)[nH]1,NVRPIIQNAMATIE-UHFFFAOYSA-N
rxn:4:198770:226043,COc1c(F)cc(Cl)c(-c2ccc3cnccc3c2F)c1[N+](=O)[O-],APOQKAZCKCLOGN-UHFFFAOYSA-N
rxn:4:202849:228633,COC(=O)c1cc(-c2cc(C)c(Cl)c(C)c2)c(C#N)[nH]1,RYWCUIXWWGHHLA-UHFFFAOYSA-N
rxn:4:185770:227550,CCOc1ccc(-c2ccc(OCCON)c(Cl)c2)c(F)c1Cl,SYDXSVQVJFJSEC-UHFFFAOYSA-N
rxn:4:201252:228577,CC#Cc1cncc(-c2ccc(C#N)c(C(=O)OC)c2[N+](=O)[O-])c1,XKTVKBBVJUBQQX-UHFFFAOYSA-N
rxn:4:218167:225603,N#CC1(c2cccc(-c3c[nH]c4cnc(Cl)nc34)c2F)CCC1,LLZSYRKSRIEUJT-UHFFFAOYSA-N
rxn:4:205357:226340,N#Cc1cc(-c2c(C3CC3)ccnc2C#N)c(Cl)c(C2CC2)c1,AKNOMGDMBJFGHQ-UHFFFAOYSA-N
rxn:4:200132:229096,COC(=O)Cc1cc(C#N)c([N+](=O)[O-])c(-c2cc(C)cnc2Cl)c1,XPYPEHZEFBGICA-UHFFFAOYSA-N
rxn:4:218167:227447,Fc1ccc(C2CC2)c(F)c1-c1c[nH]c2cnc(Cl)nc12,OKTNEDNLHKVNDR-UHFFFAOYSA-N
rxn:4:211987:227323,CCC(C)c1cc(-c2cncc3[nH]cc(C)c23)cnc1Cl,IRZSMTDGBXXQKN-UHFFFAOYSA-N
rxn:4:191767:228627,CCc1ccc(Cl)c(-c2ccc(OC)c([N+](=O)[O-])c2Cl)c1,XPSGZAJVCXVLQQ-UHFFFAOYSA-N
rxn:4:216391:229009,N#Cc1ncc(-c2cc(C3CC3)cs2)c(Cl)n1,GLSLADNOJSHSHR-UHFFFAOYSA-N
rxn:4:205163:229009,CCOc1nc(Cl)ncc1-c1cc(C2CC2)cs1,JDDIXILQUZLWJF-UHFFFAOYSA-N
rxn:4:179032:229157,CCOc1cc(-c2ccnc(C#N)n2)cc(F)c1F,BJBPCVHGVYSNGU-UHFFFAOYSA-N
rxn:4:217504:227793,Cc1cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c2c(C#N)nccn12,JYNVFGPYACPBTK-UHFFFAOYSA-N
rxn:4:217659:229009,CC(C)c1n[nH]c2ncc(-c3cc(C4CC4)cs3)cc12,ATYPKVGVYWWMRQ-UHFFFAOYSA-N
rxn:4:211527:225893,COCCOc1c(Cl)ccc(-c2c[nH]c3cncc(Cl)c23)c1F,ANSXUPBCQZCAPF-UHFFFAOYSA-N
rxn:4:206432:229050,O=S(=O)(c1cncc(-c2cc3sccc3s2)c1Cl)N1CCCC1,ZLSWLGYWSJTUOK-UHFFFAOYSA-N
rxn:4:198906:227035,N#Cc1cc(-c2cncc3c2CCCO3)cc(C2CC2)c1,MEEUDUNICRUTOK-UHFFFAOYSA-N
rxn:4:188385:229205,CCOC(=O)c1cc(-c2cc(CC)cs2)cnc1Cl,CTBWZKUBIMEVAH-UHFFFAOYSA-N
rxn:4:200137:229239,COC(=O)Cc1ccc(-c2sccc2SC)c(C#N)c1[N+](=O)[O-],WKQDLSSEDVHWAP-UHFFFAOYSA-N
rxn:4:207987:228486,N#Cc1nc(Cl)sc1-c1cc(F)cc([N+](=O)[O-])c1,XSVUDFRCOMBEIC-UHFFFAOYSA-N
rxn:4:211527:224797,CCCCOc1c(F)c(F)c(-c2c[nH]c3cncc(Cl)c23)c(F)c1F,AGZILQPSLIJIJY-UHFFFAOYSA-N
rxn:4:207980:227793,N#Cc1nscc1-c1cc([N+](=O)[O-])c(Cl)cc1F,SIUDBXDPGYFNAW-UHFFFAOYSA-N
rxn:4:201265:228606,CCc1ccc(F)c(-c2cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c2)c1,NCIXZWSHZQFWOG-UHFFFAOYSA-N
rxn:4:210235:229009,O=[N+]([O-])c1ncc(-c2cc(C3CC3)cs2)c2ccccc12,YQKVAJGSBLMMNH-UHFFFAOYSA-N
rxn:4:207974:227783,N#Cc1ncsc1-c1cc([N+](=O)[O-])c(F)cc1F,JUEANLOTLAZBQO-UHFFFAOYSA-N
rxn:4:211527:227555,CCOc1c(Cl)ccc(-c2c[nH]c3cncc(Cl)c23)c1F,WAJPFVRUBUBNHX-UHFFFAOYSA-N
rxn:4:207974:228373,N#Cc1ncsc1-c1ccc(Cl)c(C#N)c1F,DITLXRLNCGMRQQ-UHFFFAOYSA-N
rxn:4:203102:229009,CC(C)COc1nc(Cl)ncc1-c1cc(C2CC2)cs1,DYNCJJMUTBKIEF-UHFFFAOYSA-N
rxn:4:199168:223440,Clc1ncc(-c2ccc(C3CC3)[nH]2)c2c1CCCC2,OOMBZESIWAXWDG-UHFFFAOYSA-N
rxn:4:202875:228380,N#CCc1c(-c2ccc(C#N)c(Cl)c2F)cccc1[N+](=O)[O-],DTSRSARMACAKQL-UHFFFAOYSA-N
rxn:4:188033:226134,COC(=O)c1cc(-c2cc(C#N)cc(C3CC3)c2C)c(C#N)o1,BWRFFZUZVDZDMO-UHFFFAOYSA-N
rxn:4:191918:228570,CCc1cc(C#N)c(Cl)c(-c2cncc(C3CC3)c2)c1,FMRIJNSEUZTTLN-UHFFFAOYSA-N
rxn:4:198426:227422,Clc1ncc(-c2cc(-c3cccnc3)cs2)c2ccsc12,RFYATJSBXWDFPI-UHFFFAOYSA-N
rxn:4:198790:229009,Fc1cccc2c(-c3cc(C4CC4)cs3)cnc(Cl)c12,XCGZZRFZYIKOGA-UHFFFAOYSA-N
rxn:4:198629:229009,Clc1ncc(-c2cc(C3CC3)cs2)c2ccccc12,JAEBBFMLCHWTFC-UHFFFAOYSA-N
rxn:4:207987:223386,N#Cc1nc(Cl)sc1-c1cc(/C=N/O)ccc1Cl,CNWXZCFUXUZYFY-PJQLUOCWSA-N
rxn:4:199106:227798,Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc2nccc(Cl)c12,IEYIJPMOINLKTJ-UHFFFAOYSA-N
rxn:4:212083:225603,Cc1c[nH]c2ncc(-c3cccc(C4(C#N)CCC4)c3F)c(Cl)c12,YHHVCYDUDMSDGD-UHFFFAOYSA-N
rxn:4:210086:226286,CC(C)COc1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1Cl,BLEDRQFSZUNOHL-UHFFFAOYSA-N
rxn:4:198844:226340,N#Cc1cc(-c2cncc3c2CCC3)c(Cl)c(C2CC2)c1,OSFYRPOZBUNZKM-UHFFFAOYSA-N
rxn:4:184295:228224,COCCOc1ccc(C#N)c(-c2cc(C#N)cc(C)c2Cl)c1F,PPAZQXBZYYVTEE-UHFFFAOYSA-N
rxn:4:201252:229076,COC(=O)c1c(C#N)ccc(-c2sc(C#N)cc2C)c1[N+](=O)[O-],HZAAOJJUAOGRML-UHFFFAOYSA-N
rxn:4:186121:228711,COC(=O)c1cc(-c2cc(C)cnc2C#N)cc(OC)c1[N+](=O)[O-],DPGBZYIIJIICHV-UHFFFAOYSA-N
rxn:4:202844:227798,N#CCc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc1C#N,SGMYMMFUUFTCGL-UHFFFAOYSA-N
rxn:4:211841:225387,O=[N+]([O-])c1cc(-c2cc(F)cc3ncc(Cl)nc23)c(F)c(C(F)(F)F)c1,IPYUAOYLBCMJTG-UHFFFAOYSA-N
rxn:4:220335:229205,CCc1csc(-c2cnc(Cl)nc2Oc2cnn(C)c2)c1,HNNCECJGILZLLX-UHFFFAOYSA-N
rxn:4:201265:228685,COCc1cncc(-c2cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c2)c1,UYVYEYXROGJPPC-UHFFFAOYSA-N
rxn:4:179402:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)cc(C)c1Cl,QSIMSQLUDYRPEH-UHFFFAOYSA-N
rxn:4:207987:227531,COC(=O)c1cc(F)cc(-c2sc(Cl)nc2C#N)c1,ANJRYRGENSJGID-UHFFFAOYSA-N
rxn:4:200129:229288,COC(=O)Cc1ccc(C#N)c(-c2ccc(C)s2)c1[N+](=O)[O-],PSTAEVLFHJWXAT-UHFFFAOYSA-N
rxn:4:184346:229009,CCOC(=O)CC(=O)c1cc(-c2cc(C3CC3)cs2)cnc1Cl,FWZZNLYVLMQYSY-UHFFFAOYSA-N
rxn:4:185962:229157,CCOC(=O)c1cc(-c2ccnc(C#N)n2)cc([N+](=O)[O-])c1,DXVDIBYRCDQMTI-UHFFFAOYSA-N
rxn:4:218260:225764,CCCOc1c(F)c(C)cc(-c2cc(C)c3ncnn3c2)c1F,LRTUHQNRNQPWAA-UHFFFAOYSA-N
rxn:4:181633:226340,N#Cc1cc(-c2cc(C3OCCO3)ccc2F)c(Cl)c(C2CC2)c1,ICQSBYDRHDBZFZ-UHFFFAOYSA-N
rxn:4:208319:228132,Cc1cc(-c2cccc(CC#N)c2F)c(C#N)nc1Cl,RGUMAEGKOUKRBN-UHFFFAOYSA-N
rxn:4:200137:229075,COC(=O)Cc1ccc(-c2cc(C)c(C#N)s2)c(C#N)c1[N+](=O)[O-],IOJUWHAZZBAALA-UHFFFAOYSA-N
rxn:4:199063:226043,COc1c(F)cc(Cl)c(-c2cc3cccnc3c(C)c2Cl)c1[N+](=O)[O-],DAKMSLZHJPHYNF-UHFFFAOYSA-N
rxn:4:192204:226340,N#Cc1cc(-c2cccc(C3(C#N)COC3)c2)c(Cl)c(C2CC2)c1,MGVMMTYWFGWANQ-UHFFFAOYSA-N
rxn:4:194933:227445,Cc1oc(C#N)cc1-c1cnc(Cl)c(C2CCC2)c1,RXHPMVLQTVGECT-UHFFFAOYSA-N
rxn:4:198801:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(F)c3nccc(Cl)c23)c1F,MAWVPJIBRIHFFN-UHFFFAOYSA-N
rxn:4:217356:225812,Cc1cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c(OC(C)C)c1F,ZHTSRNFEPFCSMN-UHFFFAOYSA-N
rxn:4:201265:228648,COC(=O)c1cc(-c2cc(C)cc(C)c2F)cc(C#N)c1[N+](=O)[O-],JDJUHTUNPMPPBZ-UHFFFAOYSA-N
rxn:4:197422:227780,COc1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)c2cc(Cl)ncc12,IOLMOYNAGYXKRQ-UHFFFAOYSA-N
rxn:4:188408:227155,Cc1cc(-c2ccc(OC(C)C#N)c(Cl)c2)cc2c1cnn2C,FWIFOGTTZNKFOM-UHFFFAOYSA-N
rxn:4:186235:228711,Cc1cnc(C#N)c(-c2cc(F)c([N+](=O)[O-])c(OCC3CC3)c2)c1,DDXZNKCJJVQPSO-UHFFFAOYSA-N
rxn:4:218072:225013,Clc1cnc2[nH]cc(-c3cc(-c4cncs4)cc(C4CC4)c3)c2n1,GUXPESKRDYNGKC-UHFFFAOYSA-N
rxn:4:212257:228475,Cc1ccc2cnc(Cl)nc2c1-c1cccc([N+](=O)[O-])c1F,LRHGPTKEUVGAEK-UHFFFAOYSA-N
rxn:4:221021:228109,CCc1cc(-c2n[nH]c3c(Cl)ncnc23)cc(C#N)n1,XUZATCXIOZBWOC-UHFFFAOYSA-N
rxn:4:220574:226513,COC(=O)c1cc(C#N)cc(-c2cccc(N=[N+]=[N-])n2)c1,ACZQNDGSAUHYGJ-UHFFFAOYSA-N
rxn:4:200102:229125,CCOC(=O)c1c(C#N)ccc(-c2cncc(C)c2F)c1[N+](=O)[O-],GJBWTKUPHNBISP-UHFFFAOYSA-N
rxn:4:210005:228577,CC#Cc1cncc(-c2ccc3ccnc(C#N)c3c2)c1,OEBVHUFGJNRHMU-UHFFFAOYSA-N
rxn:4:180871:226043,C#Cc1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(C)o1,JMDZGSDMLZVCCE-UHFFFAOYSA-N
rxn:4:200102:229121,CCOC(=O)c1c(C#N)ccc(-c2cncc(F)c2C)c1[N+](=O)[O-],ZVLKAIPNOZDDFP-UHFFFAOYSA-N
rxn:4:188189:227845,O=[N+]([O-])c1c(OC(F)F)ccc(-c2cccc3cnccc23)c1F,SSWSLYNWWMQKBL-UHFFFAOYSA-N
rxn:4:188744:227031,COc1cc(-c2ccc(C3CC3)cc2C#N)ccc1C=C[N+](=O)[O-],FQKPENZDCQWRRO-UHFFFAOYSA-N
rxn:4:202823:225013,N#CCOc1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,UBHMVZROEVTBTR-UHFFFAOYSA-N
rxn:4:200137:229107,COC(=O)Cc1ccc(-c2c(C)cncc2F)c(C#N)c1[N+](=O)[O-],FCKYMSHYFZUDBI-UHFFFAOYSA-N
rxn:4:217257:228386,N#Cc1ncc(-c2cc(-c3nccs3)cs2)c2cc[nH]c12,FSKNOLCGNFESAE-UHFFFAOYSA-N
rxn:4:188464:223328,COC(=O)c1cc(F)c(-c2cnc3[nH]cc(C)c3c2)cc1[N+](=O)[O-],CKFRCSDTZOZOEW-UHFFFAOYSA-N
rxn:4:181246:223410,CC(=O)c1ccc(-c2c[nH]c3cnccc23)c(F)c1Cl,PPLGNGAZQFHQNS-UHFFFAOYSA-N
rxn:4:215391:226206,COc1cc2c(-c3cnc(S(N)(=O)=O)c([N+](=O)[O-])c3)cccc2cn1,SPTDNCAITCXEGK-UHFFFAOYSA-N
rxn:4:205365:229208,Cc1cncc(-c2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1,OKZQKHXTHUWVLF-UHFFFAOYSA-N
rxn:4:210274:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(F)c([N+](=O)[O-])c3ccncc23)c1F,QHDYRPILFNTMCN-UHFFFAOYSA-N
rxn:4:210095:228588,CC#Cc1cc(-c2cc(F)c3ccnc(C#N)c3c2)ccn1,PEHASSXOVLDULU-UHFFFAOYSA-N
rxn:4:201255:223409,COC(=O)c1c(C#N)cc(-c2cnc3[nH]ccc3c2)cc1[N+](=O)[O-],BMFDURLCEFJBDJ-UHFFFAOYSA-N
rxn:4:218182:227233,COc1cc(-c2cc(F)c3cnc(Cl)nn23)ccc1CC#N,CCDVJXWRMDJTLC-UHFFFAOYSA-N
rxn:4:192176:229119,Cc1cncc(-c2ccc(C3CC3)c([N+](=O)[O-])c2)c1Cl,CFVOFMGBOICWFL-UHFFFAOYSA-N
rxn:4:191986:229116,CCc1ccc(-c2ccnc(C)c2Cl)cc1[N+](=O)[O-],RGKDRNLIVNZFSQ-UHFFFAOYSA-N
rxn:4:211824:225387,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)nc23)c(F)c(C(F)(F)F)c1,UTWWVJRAHJHPBV-UHFFFAOYSA-N
rxn:4:188183:228953,O=[N+]([O-])c1c(F)ccc(-c2cc(F)cc(F)c2Cl)c1OC(F)F,GRHCHXBDDCOMEM-UHFFFAOYSA-N
rxn:4:217221:228837,Cc1ccc(-c2ccc([N+](=O)[O-])c3nonc23)c(F)c1Cl,UDIPWFKQIBEKMR-UHFFFAOYSA-N
rxn:4:188727:227178,CCC(=O)c1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],ZLIDDVJNHDILDN-UHFFFAOYSA-N
rxn:4:217539:226600,CCOc1c(F)c(C)cc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c1F,ZQCBXXGWSDPDHR-UHFFFAOYSA-N
rxn:4:178812:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)oc1C,BNOAFBPZMLXTBZ-UHFFFAOYSA-N
rxn:4:206432:229320,O=S(=O)(c1cncc(-c2cc(F)cs2)c1Cl)N1CCCC1,WOBXORUAUSUDIF-UHFFFAOYSA-N
rxn:4:211166:229009,Fc1cnc(Cl)nc1-c1cc(C2CC2)cs1,DDISLVOUNJSFOF-UHFFFAOYSA-N
rxn:4:217257:229088,CC(=O)c1csc(-c2cnc(C#N)c3[nH]ccc23)c1,PDZVIUCLQZYEJB-UHFFFAOYSA-N
rxn:4:195704:226931,Cc1ccc2ncccc2c1-c1cc([N+](=O)[O-])c(F)c(C)c1F,LMWHAXMBRNMNGU-UHFFFAOYSA-N
rxn:4:200100:229125,CCOC(=O)c1cc(C#N)cc(-c2cncc(C)c2F)c1[N+](=O)[O-],VFOURLUQJCUZHU-UHFFFAOYSA-N
rxn:4:210086:227772,N#Cc1nccc2c(Cl)cc(-c3cncc(OC(F)(F)F)c3)cc12,NYZOTNOSEFXABI-UHFFFAOYSA-N
rxn:4:188189:227550,CCOc1ccc(-c2ccc(OC(F)F)c([N+](=O)[O-])c2F)c(F)c1Cl,HFXXJRJGCBJLFF-UHFFFAOYSA-N
rxn:4:202849:227835,COC(=O)c1cc(-c2ccc(C)c(C3CC3)c2)c(C#N)[nH]1,XXMQRLICBPGMBK-UHFFFAOYSA-N
rxn:4:191362:223386,N#CCc1cc(-c2cc(/C=N/O)ccc2Cl)cc(Cl)c1F,DRTKZJJLTFBRDE-DNTJNYDQSA-N
rxn:4:196130:226340,N#Cc1cc(-c2ccnc(C3CC(=O)C3)c2)c(Cl)c(C2CC2)c1,ZYZJYDNTAWTODE-UHFFFAOYSA-N
rxn:4:188338:228773,CCOC(=O)c1noc(-c2cnc(Cl)c(CC)c2)c1C,QQOSXLNELBEHRC-UHFFFAOYSA-N
rxn:4:196500:226337,N#Cc1cc(C2CC2)cc(-c2cc(C3CCOC3)ccn2)c1Cl,RKFGRUDKLYZOSY-UHFFFAOYSA-N
rxn:4:207974:229011,N#Cc1ncsc1-c1ccc(C2CC2)s1,PKEDZAFPRNZAGD-UHFFFAOYSA-N
rxn:4:191648:226340,COCc1ccnc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,XHEICIJPLVRPSN-UHFFFAOYSA-N
rxn:4:178607:226448,O=C(c1ccc(-c2cnc(Cl)c(C3CCCC3)c2)o1)C(F)(F)F,YVUYUCYJITUSQE-UHFFFAOYSA-N
rxn:4:211590:226448,Fc1ccnc2[nH]cc(-c3cnc(Cl)c(C4CCCC4)c3)c12,DDTWIEDXXJUGEC-UHFFFAOYSA-N
rxn:4:200137:228938,COC(=O)Cc1ccc(-c2c(C)cnc(Cl)c2F)c(C#N)c1[N+](=O)[O-],YEGWRMQUYNLKGP-UHFFFAOYSA-N
rxn:4:221892:223319,Cc1cc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)cc2cn[nH]c12,ZFXNIEIXIIQYMU-UHFFFAOYSA-N
rxn:4:217236:227676,COc1c(F)c(-c2c[nH]c3ccnc(C#N)c23)cc(C)c1Cl,VBFYFNZAJWOICT-UHFFFAOYSA-N
rxn:4:218167:228147,CCCc1cc(-c2c[nH]c3cnc(Cl)nc23)cnc1Cl,CDGYWAXPXMFIFJ-UHFFFAOYSA-N
rxn:4:200134:229106,COC(=O)Cc1ccc(-c2cc(C)cnc2F)c([N+](=O)[O-])c1C#N,ZABRAKBKTKZEKD-UHFFFAOYSA-N
rxn:4:201265:223413,COC(=O)c1cc(-c2cncc3[nH]ccc23)cc(C#N)c1[N+](=O)[O-],OIFAKRYUIARCSE-UHFFFAOYSA-N
rxn:4:200137:227425,COC(=O)Cc1ccc(-c2cccc(-c3cncs3)c2)c(C#N)c1[N+](=O)[O-],FYIBUOLIVJECTC-UHFFFAOYSA-N
rxn:4:200102:229107,CCOC(=O)c1c(C#N)ccc(-c2c(C)cncc2F)c1[N+](=O)[O-],VAKLCJJGLLZQIB-UHFFFAOYSA-N
rxn:4:181612:226340,N#Cc1cc(-c2ccoc2C2OCCCO2)c(Cl)c(C2CC2)c1,DMCMSSYTQJMLBB-UHFFFAOYSA-N
rxn:4:208319:223385,Cc1cc(-c2cc(C=NO)ccc2Cl)c(C#N)nc1Cl,NVCYPUJPEQNTEL-UHFFFAOYSA-N
rxn:4:188139:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1OC(F)F,WQGYMBNJDRTYFQ-UHFFFAOYSA-N
rxn:4:212036:227795,Cc1c[nH]c2ncc(-c3ccc(F)c([N+](=O)[O-])c3F)cc12,ZXKJXWWKLZZJEP-UHFFFAOYSA-N
rxn:4:188744:229100,COc1cc(-c2ccnc(C)c2F)ccc1C=C[N+](=O)[O-],UAGURKMVRNHQIP-UHFFFAOYSA-N
rxn:4:191986:229119,CCc1ccc(-c2cncc(C)c2Cl)cc1[N+](=O)[O-],HPVBZTBFRQMDGV-UHFFFAOYSA-N
rxn:4:192162:225011,CCOc1cc(-c2cccc(C3(C#N)CCCC3)c2F)cnc1C,KJJUTLKUXURJOS-UHFFFAOYSA-N
rxn:4:217344:228837,Cc1ccc(-c2c[nH]c3cncc([N+](=O)[O-])c23)c(F)c1Cl,NRVJHRWWHBEORO-UHFFFAOYSA-N
rxn:4:185963:228746,CC(=O)COc1ccc(-c2cccc(C#N)c2Cl)cc1[N+](=O)[O-],ICZKAMHOPDSIHC-UHFFFAOYSA-N
rxn:4:198426:229011,Clc1ncc(-c2ccc(C3CC3)s2)c2ccsc12,UBLKVXYHUYYQAV-UHFFFAOYSA-N
rxn:4:217515:227793,Cc1n[nH]c2c(C#N)cc(-c3cc([N+](=O)[O-])c(Cl)cc3F)cc12,SYRFSGUPAAWTIK-UHFFFAOYSA-N
rxn:4:192162:229009,CCOc1cc(-c2cc(C3CC3)cs2)cnc1C,AQJDDKDQYOMRSC-UHFFFAOYSA-N
rxn:4:201458:223282,CCN(CC)S(=O)(=O)c1cncc(-c2cc(F)c(Cl)c3[nH]ncc23)c1Cl,XUWKUXWIEMWQDB-UHFFFAOYSA-N
rxn:4:202872:228380,N#CCc1ccc(-c2ccc(C#N)c(Cl)c2F)cc1[N+](=O)[O-],ZPAZQLRPDIRCAE-UHFFFAOYSA-N
rxn:4:198426:229010,CC(C)c1csc(-c2cnc(Cl)c3sccc23)c1,SYGORYIXQCGSAK-UHFFFAOYSA-N
rxn:4:205404:229009,CC(C)Oc1nc(Cl)ncc1-c1cc(C2CC2)cs1,KWKPGJSEXHTHBR-UHFFFAOYSA-N
rxn:4:217257:228354,N#Cc1ncc(-c2ccc(-n3ccnc3)s2)c2cc[nH]c12,DEEGYGOWGRFSJA-UHFFFAOYSA-N
rxn:4:216384:227577,CCOc1cc(-c2ccnc(C#N)n2)cc(Cl)c1F,XWUHMPYMXNHSEH-UHFFFAOYSA-N
rxn:4:211527:225764,CCCOc1c(F)c(C)cc(-c2c[nH]c3cncc(Cl)c23)c1F,HBGMFUHCNHUMOB-UHFFFAOYSA-N
rxn:4:198416:227410,Clc1ncc(-c2cc(-c3ccncc3)cs2)c2sccc12,VEQPMIBPUIWBAM-UHFFFAOYSA-N
rxn:4:217344:228823,Cc1cc(F)c(-c2c[nH]c3cncc([N+](=O)[O-])c23)cc1Cl,UEGXVMMRTAEKEK-UHFFFAOYSA-N
rxn:2:150258:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2cc(-c3ccccn3)sc2[nH]1,MOOKYPUTYAKPRI-UHFFFAOYSA-N
rxn:2:69935:124690,CC(=O)c1sccc1C#CCSC(C)Nc1csnn1,XQCFTIGKKMJAFW-UHFFFAOYSA-N
rxn:2:159507:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2[nH]c(-c3ccccc3)cc2c(=O)[nH]1,LNDFFHNNHZYZEP-UHFFFAOYSA-N
rxn:2:165936:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2c3c(sc2[nH]1)CSC3,HVDCCECJXABWLX-UHFFFAOYSA-N
rxn:2:157192:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2cc(-c3cccnc3)sc2[nH]1,IZBHPVRKKBMRRW-UHFFFAOYSA-N
rxn:2:163558:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2nn(-c3ccccc3)nc2c(=O)[nH]1,UYINEZSKQHOURE-UHFFFAOYSA-N
rxn:2:165987:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2nc(-c3ccccc3)oc2c(=O)[nH]1,LJQHZHGKPTYHFW-UHFFFAOYSA-N
rxn:2:160183:108313,CC(=O)c1sccc1CCCSC(C)Nc1nc2cc3ccccc3cc2c(=O)[nH]1,WCMLIWLOSZAQFD-UHFFFAOYSA-N
rxn:2:149099:114031,CC(=O)c1cccc(C#CCSC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)n1,DLBNTEDYUKFBGQ-UHFFFAOYSA-N
rxn:2:149099:164352,CC(Nc1nc(=O)c2cc3c(cc2[nH]1)CCC3)SCC#Cc1cccc2c1CCC2=O,OHJKZLBVFJWNJM-UHFFFAOYSA-N
rxn:2:149099:74416,CC(Nc1nc(=O)c2cc3c(cc2[nH]1)CCC3)SCCCc1cccc2c1CCC2=O,GFCHKPDDCFFTAY-UHFFFAOYSA-N
rxn:2:149099:108313,CC(=O)c1sccc1CCCSC(C)Nc1nc(=O)c2cc3c(cc2[nH]1)CCC3,WOGANFNFYIIAQO-UHFFFAOYSA-N
rxn:2:165873:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2[nH]c3c(c2c(=O)[nH]1)CCCC3,GVHWTKOAVMNFCY-UHFFFAOYSA-N
rxn:2:144549:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2c3c(sc2[nH]1)CSCC3,ZZKBGUBBYACROO-UHFFFAOYSA-N
rxn:2:167880:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2[nH]c3ccccc3c2c(=O)[nH]1,JJUUKZUNPYWRSB-UHFFFAOYSA-N
rxn:2:150258:96812,CC(=O)c1cc(CCCSC(C)Nc2nc(=O)c3cc(-c4ccccn4)sc3[nH]2)cs1,DFVRUPKABGGGTR-UHFFFAOYSA-N
rxn:2:83604:112725,S=c1ssc2c1C(NCC1N=N1)CCC2,LJGBPVFKRPGUKB-UHFFFAOYSA-N
rxn:2:150258:74416,CC(Nc1nc(=O)c2cc(-c3ccccn3)sc2[nH]1)SCCCc1cccc2c1CCC2=O,ZBJYSKADICDYMP-UHFFFAOYSA-N
rxn:2:154847:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1,VOQQEVAMBFXALB-UHFFFAOYSA-N
rxn:2:144949:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2c3c(sc2[nH]1)CCC3,OFKAWUKEBJVKLI-UHFFFAOYSA-N
rxn:2:77440:71289,c1nonc1NC1CCCSC1,VYZBRRXFTXAGOV-UHFFFAOYSA-N
rxn:2:114914:145452,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)cn2c1,TWGXRNOYHWDSDB-UHFFFAOYSA-N
rxn:2:84312:145452,CC1CCn2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)cc2C1,LUWWIOLIXUFOGT-UHFFFAOYSA-N
rxn:2:104820:145452,CC(NCCOc1nccs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,QSERJIAXOWFYCH-UHFFFAOYSA-N
rxn:2:101490:145452,CC(NCc1cn2c3c(sc2n1)CCC3)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,FXKSZUHLMRGRGR-UHFFFAOYSA-N
rxn:2:107315:145452,CCc1c[nH]c2cc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)ccc12,XIVQUVYJFINDAI-UHFFFAOYSA-N
rxn:2:77319:145452,CC1CCc2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)sc2C1,DMIXHXYQHWZLCT-UHFFFAOYSA-N
rxn:2:74698:148983,CC(C)c1cc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)nc(C2CC2)n1,PBJUXGKAXFEZOF-UHFFFAOYSA-N
rxn:2:132868:124690,CC(=O)c1sccc1C#CCSC(C)Nc1cnn(S(=O)(=O)F)c1,JAYGXCKMMHWIHO-UHFFFAOYSA-N
rxn:2:136710:148983,CCc1nc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)ccc1OC1CC1,DXAOFYGQRKDLDR-UHFFFAOYSA-N
rxn:2:95971:145452,CC(NCc1cc2n(n1)CCSC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,UOCHAZBQFKHWFY-UHFFFAOYSA-N
rxn:2:120761:145452,CCc1c(C)nc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc1C,KKUIDTKLSWBABQ-UHFFFAOYSA-N
rxn:2:99747:145452,CC(NCCOc1nc2ccccc2s1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,PGHKEJQKCRXPMB-UHFFFAOYSA-N
rxn:2:76907:169604,CC(NCc1ccc(C2CC2)o1)c1ccc(-c2ccc3ncsc3c2)s1,ZFJKCAOZYONCPC-UHFFFAOYSA-N
rxn:2:68712:145452,CCSC1CC1CNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZZEFBBUBCFGROY-UHFFFAOYSA-N
rxn:2:80499:148983,CC(NCc1cnc(C2CC2)s1)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,HSVYREFLGMRRHQ-UHFFFAOYSA-N
rxn:2:85993:145452,CSc1ncc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)s1,JBUPBIRPDRIXAL-UHFFFAOYSA-N
rxn:2:128153:92488,CC(NCc1onc2ncoc12)c1cc(-c2ccsc2)cs1,QICCQJGERQMUIG-UHFFFAOYSA-N
rxn:2:90109:148983,Cc1ccc2oc(CNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)cc2c1,GFXCBFWQJDWSBY-UHFFFAOYSA-N
rxn:2:132946:145452,CC(NCCCS(C)(=N)=O)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,XEXUDIVUWSLBQS-UHFFFAOYSA-N
rxn:2:93247:145452,CC1CCc2cc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c(=O)[nH]c2C1,OLIZGVGNWAVWBF-UHFFFAOYSA-N
rxn:2:127741:145209,CCCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nn1CC,VPVHOXNCLOPRTA-UHFFFAOYSA-N
rxn:2:117743:145209,Cc1ccnc(C#CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,XFSRQCJFVMMGDC-UHFFFAOYSA-N
rxn:2:93880:145452,Cc1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc2ccsc12,BPGJIPVVVPTIOV-UHFFFAOYSA-N
rxn:2:134313:145452,CC(NCc1cc2c(s1)CSCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,XGZWLXKLYDBZTF-UHFFFAOYSA-N
rxn:2:130068:150247,COc1cccc2[nH]cc(CNC(C)c3ccc(-c4ccc5n[nH]c(=O)n5c4)s3)c12,NRIOATQWYPIDOV-UHFFFAOYSA-N
rxn:2:127199:145452,CC(NCc1cc(=O)[nH]c(C2CC2)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HFDXNFXLRBRYQM-UHFFFAOYSA-N
rxn:2:127301:148983,CC(C)c1cc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)nn1C1CC1,BVGYEOOEDPPMDE-UHFFFAOYSA-N
rxn:2:81146:145452,Cc1nn(C)c(C)c1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,JEEDANOGLNYHSM-UHFFFAOYSA-N
rxn:2:72207:78267,CC(=O)c1sccc1C1CC1CCSC(C)NC1CCN(c2ncnc3ccsc23)C1,LKKVTQHICAEBPU-UHFFFAOYSA-N
rxn:2:97597:145452,Cc1cc(C)c(C#CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c(C)c1,JGGFJDSTWQEKGX-UHFFFAOYSA-N
rxn:2:134313:148983,CC(NCc1cc2c(s1)CSCC2)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,CPNWEHJJWSLXHR-UHFFFAOYSA-N
rxn:2:77440:96265,CSC1CC(Nc2cnon2)C1,JVFCWBWUYVBMEM-UHFFFAOYSA-N
rxn:2:121656:145452,CC(NCC[C@@H]1C[C@H]1C1CC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OQBDTEXPVAIPIY-VNTLTUIWSA-N
rxn:2:124950:133780,CCn1ncc2c1CC[C@H](NC(C)SCC#Cc1ccc(C(C)=O)s1)C2,SXMSJHXLWVLFHP-LWKPJOBUSA-N
rxn:2:107651:88151,c1ncc(NC2CC3(CSC3)C2)o1,YFTGOOQNXWEHSK-UHFFFAOYSA-N
rxn:2:138587:109871,CSCCC(C)NCc1sc2[nH]nc(C(C)C)c2c1C,GEURZSOAQRMQMH-UHFFFAOYSA-N
rxn:2:93314:133780,CCn1ncc2c1CCC(NC(C)SCC#Cc1ccc(C(C)=O)s1)C2,SXMSJHXLWVLFHP-UHFFFAOYSA-N
rxn:2:116445:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2cnn3c2CCCC3)s1,RLRJIXMDYHTVJA-UHFFFAOYSA-N
rxn:2:96735:145452,CC(NCC[C@H]1C[C@@H]1C1CC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OQBDTEXPVAIPIY-DEGSQWPTSA-N
rxn:2:96388:145452,CC(NCCC#Cc1nccs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,DIQMLAIFGJIWSO-UHFFFAOYSA-N
rxn:2:117657:145452,CC(NCCCc1nccs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ICZKGZXTXDDCIB-UHFFFAOYSA-N
rxn:2:117570:145452,CC1CC(CCCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)C1,JVZUWZOEOFSINK-UHFFFAOYSA-N
rxn:2:113066:145452,CC(C)SCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ROKHPSQAEKTAND-UHFFFAOYSA-N
rxn:2:96163:145452,CCSCCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,PAXAXBQZOFZYSP-UHFFFAOYSA-N
rxn:2:105863:145452,CCCSCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,IYWWRBSKBGHHFW-UHFFFAOYSA-N
rxn:2:108630:145452,CC(NCCCCC1CC1C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WXUTXUUGUPCJFU-UHFFFAOYSA-N
rxn:2:69498:145452,CC(NCCCC1CC1C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZOAPOPGBSIRPMH-UHFFFAOYSA-N
rxn:2:116489:145452,CC(NCC#Cc1nncs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,JTLBLEZEPZSKKM-UHFFFAOYSA-N
rxn:2:130788:145452,Cc1cnc(C#CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)s1,HHWCOCRVLGSRTK-UHFFFAOYSA-N
rxn:2:86210:145452,CC(NCCC1C(C)C1C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,NGAKAYQDDBTSGO-UHFFFAOYSA-N
rxn:2:122532:145452,Cc1nc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)sc1C(C)(F)F,PVPMUUDJDLROQI-UHFFFAOYSA-N
rxn:2:86444:145452,CC(NCc1c[nH]c(C2CCCC2)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZDNNUHSMSXWHEY-UHFFFAOYSA-N
rxn:2:151197:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2cc(C3CC3)nc3ncnn23)C1,ZUEDMCIJPXAVRE-UHFFFAOYSA-N
rxn:2:128153:122855,CC(NCc1onc2ncoc12)c1ccc(-c2cccs2)s1,KRZJUJHSJJFPRT-UHFFFAOYSA-N
rxn:2:81567:145452,Cc1csc2nc(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)cn12,WHMPBGPBGPBMIY-UHFFFAOYSA-N
rxn:2:118833:145452,CC(NCc1cc2c(s1)CCCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HSHGMBMWNUMIRD-UHFFFAOYSA-N
rxn:2:121718:148983,CCn1nc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)cc1CC1CC1,NCZQFXUJWLCZRK-UHFFFAOYSA-N
rxn:2:93089:145452,CSc1ccc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cc1C,HDCMZXYNLWSVQQ-UHFFFAOYSA-N
rxn:2:102433:145452,CC(NCCc1cc(C2CC2)n(C)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,QKWYOGKLJMNKLZ-UHFFFAOYSA-N
rxn:2:93093:148983,CC(NCc1cc2c(s1)CCSC2)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,VIBAKKSFOFLZOV-UHFFFAOYSA-N
rxn:2:85085:148983,Cc1nc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)sc1C(C)F,SDIDDWOGGPHUSQ-UHFFFAOYSA-N
rxn:2:168185:160388,CC(=O)c1ccc(C)c(C#CCSC(C)NC2CCN(c3ncnc4scc(C)c34)CC2)c1,HCQCUBJBUBGHIK-UHFFFAOYSA-N
rxn:2:70967:145452,Cc1cnc2[nH]cc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c2n1,OQCHOTRRACTRDQ-UHFFFAOYSA-N
rxn:2:94166:145452,CC(NCC[C@H]1CC[C@@H](C)CC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WHVWKWGGVZYDLH-ZZHLDLLYSA-N
rxn:2:106493:145452,CC(NCc1c[nH]c(C(C)(C)C)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,DHZXEWIOECFGGR-UHFFFAOYSA-N
rxn:2:71886:148983,COc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c12,GHYTXCVMHCXOBZ-UHFFFAOYSA-N
rxn:2:101348:124690,COc1c(C)ncnc1N1CC2C(CNC(C)SCC#Cc3ccsc3C(C)=O)C2C1,LUULRZAHPQEBBS-UHFFFAOYSA-N
rxn:2:127741:148983,CCCc1cc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)nn1CC,SAFLFNHCBUODTF-UHFFFAOYSA-N
rxn:2:105036:148983,Cc1cccc(C)c1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,DVLBRVOGCOXIKE-UHFFFAOYSA-N
rxn:2:136710:145452,CCc1nc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)ccc1OC1CC1,QPZCTKPLSFLLQG-UHFFFAOYSA-N
rxn:1:47489:38145,Nc1cc(F)c(C(O)C(O)Cn2cc(-c3cc(I)ccc3Cl)nn2)c(F)c1,YYDRKFNCUFJVIW-UHFFFAOYSA-N
rxn:1:42656:23567,Nc1cc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(F)cc1F,LOIQVMYLJKQLLQ-UHFFFAOYSA-N
rxn:1:50325:2565,Cc1nc2sccn2c1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,TUPMLMKCEUWJBI-UHFFFAOYSA-N
rxn:1:44400:22637,COc1cc(-c2cn(CCC#Cc3cnc(C#N)c(C)c3)nn2)ccc1-n1ncc(CN)c1I,UHDKBONMEKZJQM-UHFFFAOYSA-N
rxn:1:40448:32171,NNC(=O)c1ccc(C=CCn2cc(-c3cc(Cl)nc4[nH]ccc34)nn2)s1,ZXZVYCJCQKSJCL-UHFFFAOYSA-N
rxn:1:65469:22713,CC(C)c1nn(-c2cncc(-c3cn(CCF)nn3)c2)c(Cl)c1I,FQZVITZOZWDOEJ-UHFFFAOYSA-N
rxn:1:44431:23567,Cc1cc(F)c(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,XZKDTSIVWVTGOJ-UHFFFAOYSA-N
rxn:1:45402:23567,Cc1nc(N)sc1C=CCCn1cc(-c2sc3c(I)cncc3c2N)nn1,MXAHTUYOFLWTQS-UHFFFAOYSA-N
rxn:1:46761:22633,NCc1cnn(-c2ccc(-c3cn(CCC=Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)c1I,RUTAHHQMTMMINU-UHFFFAOYSA-N
rxn:1:42573:32263,NNC(=O)c1ccc(C#CCn2cc(-c3c(C(N)=O)cnc4[nH]ccc34)nn2)s1,XKWAQJATFILJSA-UHFFFAOYSA-N
rxn:1:44083:23567,Nc1cccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1N,BCRRHLRSKSZDMW-UHFFFAOYSA-N
rxn:1:42214:23567,Nc1cccc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1N,DNLISAKDASSHMU-UHFFFAOYSA-N
rxn:1:59985:28447,NC(c1cn([C@@H]2CC[C@H]2I)nn1)C1CC(F)(F)C1,DXZSBBPKDPOZIT-QVSNTAFXSA-N
rxn:1:50325:13999,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccc(N)nc4N)nn3)C2(F)F)s1,LEVIIYCWHVABES-UHFFFAOYSA-N
rxn:1:55769:31781,CCc1n[nH]c2c(Cl)ccc(-c3cn(CC4CC4c4ccc(C(=O)NN)s4)nn3)c12,UHCDHKOAHHSXLY-UHFFFAOYSA-N
rxn:1:53145:22633,NCc1cnn(-c2ccc(-c3cn(CCC4CC4c4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)c1I,ZDVPUPDHRPELMO-UHFFFAOYSA-N
rxn:1:55755:23567,N#Cc1ccc(C2CC2Cn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,XNIFASWANIQCNW-UHFFFAOYSA-N
rxn:1:50325:23381,COc1ccc2ccnc(-c3cn(CC4C(c5ccc(C(=O)NN)s5)C4(F)F)nn3)c2c1,IJUOTUPFPCPLAL-UHFFFAOYSA-N
rxn:1:45172:22633,NCc1cnn(-c2ccc(-c3cn(CCC#Cc4ccc5ncc([N+](=O)[O-])c(O)c5c4)nn3)cc2)c1I,KJTOZUJZKDLBPJ-UHFFFAOYSA-N
rxn:1:50325:2007,N#Cc1nc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)ccc1N,MPQIHJGWYZBOJW-UHFFFAOYSA-N
rxn:1:45051:22637,COc1cc(-c2cn(CCC#Cc3ccc4nccc(Cl)c4c3)nn2)ccc1-n1ncc(CN)c1I,HZBACOFOEMANLJ-UHFFFAOYSA-N
rxn:1:44140:23567,Nc1cc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1F,KEELCLJKBIIMQX-UHFFFAOYSA-N
rxn:1:55769:14362,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cccc4cnc(Cl)cc34)nn2)s1,SIJZMRUDLZIFIQ-UHFFFAOYSA-N
rxn:1:45979:23567,Cc1cc(F)c(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,CERHRXWOCYURRJ-UHFFFAOYSA-N
rxn:1:50325:32171,NNC(=O)c1ccc(C2C(Cn3cc(-c4cc(Cl)nc5[nH]ccc45)nn3)C2(F)F)s1,QWQNYVCNCZZHKB-UHFFFAOYSA-N
rxn:1:59234:23567,Cc1cc(F)c(CCCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,OUSYKIQGDKZRHB-UHFFFAOYSA-N
rxn:1:60111:28417,CC(I)Cc1cn(I)nn1,GVRRKPHFACGPTC-UHFFFAOYSA-N
rxn:1:55407:23567,Nc1cc(C2CC2Cn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1F,DMBWQWVCYCNJCB-UHFFFAOYSA-N
rxn:1:46034:23567,Nc1cc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(F)cc1F,LPQCQDNHNBCJET-UHFFFAOYSA-N
rxn:1:55769:32171,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(Cl)nc4[nH]ccc34)nn2)s1,QOTNDDUMSXRBJU-UHFFFAOYSA-N
rxn:1:50325:27817,NNC(=O)c1ccc(C2C(Cn3cc(-c4cccc5[nH]c(=O)[nH]c45)nn3)C2(F)F)s1,WQUHCJDWOOTHIX-UHFFFAOYSA-N
rxn:1:50325:31487,Cc1c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)ccnc1Cl,YWTVNTQGAQPDHW-UHFFFAOYSA-N
rxn:1:49606:3262,Cc1nn(C)c(Cl)c1-c1cn(CC2C(c3ccc(CO)s3)C2(F)F)nn1,DVKTYGLEHWZMJV-UHFFFAOYSA-N
rxn:1:50325:31580,N#Cc1cnc(N)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1Cl,GRSYLWRLVOSMHK-UHFFFAOYSA-N
rxn:1:40462:23567,Cc1cc(F)c(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,VODSGWUULZOETH-UHFFFAOYSA-N
rxn:1:42420:20555,Cc1cc(C(=O)O)sc1C#CCn1cc(-c2cnc(Cl)c(I)c2N)nn1,HGOMWRIPUNRJAL-UHFFFAOYSA-N
rxn:1:40175:23567,Cc1ccc(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,LDDPRFRGHWECOJ-UHFFFAOYSA-N
rxn:1:55769:32580,Cc1cc2c(-c3cn(CC4CC4c4ccc(C(=O)NN)s4)nn3)cc(Cl)nc2[nH]1,YZPZNKMOAYOUBR-UHFFFAOYSA-N
rxn:1:50325:6149,CCc1c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)cnn1C,OGPMBQKFNZGYHD-UHFFFAOYSA-N
rxn:1:50325:31859,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccc(Cl)c5[nH]ncc45)nn3)C2(F)F)s1,LXXJFVFFSKQMPF-UHFFFAOYSA-N
rxn:1:50325:2842,Cc1cc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)cc(Cl)n1,ROOLOVVZLGXFGH-UHFFFAOYSA-N
rxn:1:55769:31826,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(Cl)cnc(N)c3Cl)nn2)s1,PMBULJOFDUKISW-UHFFFAOYSA-N
rxn:1:50325:31927,NNC(=O)c1ccc(C2C(Cn3cc(-c4cncnc4N)nn3)C2(F)F)s1,FDYNYWFOKUTQAM-UHFFFAOYSA-N
rxn:1:40090:23567,Nc1cccc(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1N,INKLHBZABXXWKS-UHFFFAOYSA-N
rxn:1:55769:31825,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(F)cnc(N)c3F)nn2)s1,ROWUSJZWJCBCRP-UHFFFAOYSA-N
rxn:1:55769:31580,N#Cc1cnc(N)c(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)c1Cl,CWBUXEJIZRCDGN-UHFFFAOYSA-N
rxn:1:55948:22713,CC(C)c1nn(-c2cncc(-c3cn(CCI)nn3)c2)c(Cl)c1I,FBOHQISFOPPGGQ-UHFFFAOYSA-N
rxn:1:50325:11890,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccc(C=O)s4)nn3)C2(F)F)s1,TZACELYYAWNOAZ-UHFFFAOYSA-N
rxn:1:50325:3262,Cc1nn(C)c(Cl)c1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,AMUFELGHUGRAEQ-UHFFFAOYSA-N
rxn:1:59509:22633,NCc1cnn(-c2ccc(-c3cn(CCCCc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)c1I,QLLOYIYTLOEAHZ-UHFFFAOYSA-N
rxn:1:50325:39334,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccsc4C=O)nn3)C2(F)F)s1,KTBHGKWGAVPUMM-UHFFFAOYSA-N
rxn:1:49427:22700,CCCOCn1cc(-c2cncc(-n3nc(CC)c(Cl)c3I)c2)nn1,XVGGMJHEUDBYDD-UHFFFAOYSA-N
rxn:1:55769:39395,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cncs3)nn2)s1,KWMMHQGVIIDLGT-UHFFFAOYSA-N
rxn:1:50325:31438,N#Cc1cnc(N)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,QVTYRSKVULPNAK-UHFFFAOYSA-N
rxn:1:44787:22633,Cc1ncc(C#CCCn2cc(-c3ccc(-n4ncc(CN)c4I)cc3)nn2)cc1[N+](=O)[O-],ZMOPIQAEPOUPHH-UHFFFAOYSA-N
rxn:1:44787:22637,COc1cc(-c2cn(CCC#Cc3cnc(C)c([N+](=O)[O-])c3)nn2)ccc1-n1ncc(CN)c1I,IFQCLLUMHDOQSV-UHFFFAOYSA-N
rxn:1:59478:23567,Nc1c(-c2cn(CCCCc3ccc4nc[nH]c(=O)c4c3)nn2)sc2c(I)cncc12,FAHGKGGNVJXZML-UHFFFAOYSA-N
rxn:1:50325:38626,NNC(=O)c1ccc(C2C(Cn3cc(-c4cccnc4N)nn3)C2(F)F)s1,HZBAXRKLOOGPRV-UHFFFAOYSA-N
rxn:1:50325:7247,NNC(=O)c1ccc(C2C(Cn3cc(-c4nc(Cl)cnc4N)nn3)C2(F)F)s1,GFBNMHRXQYCQFW-UHFFFAOYSA-N
rxn:1:44436:23567,NCc1cc(F)ccc1C#CCCn1cc(-c2sc3c(I)cncc3c2N)nn1,BHMHXRYXNHORPS-UHFFFAOYSA-N
rxn:1:62565:2140,NC1(C(=O)c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CC1,LVIOFSAAFKDUGV-UHFFFAOYSA-N
rxn:1:42573:32468,NNC(=O)c1ccc(C#CCn2cc(-c3c(C(N)=O)c(N)nc4[nH]ccc34)nn2)s1,FVZROSIINUQEEY-UHFFFAOYSA-N
rxn:1:50325:2853,NNC(=O)c1ccc(C2C(Cn3cc(-c4c(Cl)ccnc4F)nn3)C2(F)F)s1,XGXMABQGKCNSDK-UHFFFAOYSA-N
rxn:1:55769:23566,CCNc1sc(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)c(N)c1C#N,WNIREVUGGXXKOM-UHFFFAOYSA-N
rxn:1:45172:22637,COc1cc(-c2cn(CCC#Cc3ccc4ncc([N+](=O)[O-])c(O)c4c3)nn2)ccc1-n1ncc(CN)c1I,WHMBOVSXALGNRZ-UHFFFAOYSA-N
rxn:1:59021:22693,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4cccc(F)c4)nn3)c2)c(Cl)c1I,RHGXCXCBKHSOKN-UHFFFAOYSA-N
rxn:2:160183:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2cc3ccccc3cc2c(=O)[nH]1,WQYZZLJTDLVBIC-UHFFFAOYSA-N
rxn:2:91717:154976,CC(Nc1[nH]ncc1N=O)SCCC#Cc1cccc2c1CCC2=O,QNODHKNIUIUORU-UHFFFAOYSA-N
rxn:2:159507:150565,CC(=O)c1ccc(C#CCSC(C)Nc2nc3[nH]c(-c4ccccc4)cc3c(=O)[nH]2)c(C)c1,NTTVOLYBFKPERD-UHFFFAOYSA-N
rxn:2:99244:137856,CC(=O)c1sccc1C#CCCSC(C)NC1(c2nnn[nH]2)CCOC1,QQAHHKAKRQCVQR-UHFFFAOYSA-N
rxn:2:147950:135163,CC(=O)c1ccccc1C#CCCSC(C)Nc1nc(=O)c2cc(C3CCCCC3)sc2[nH]1,ZFKZKGVAMNBHQW-UHFFFAOYSA-N
rxn:2:157192:74416,CC(Nc1nc(=O)c2cc(-c3cccnc3)sc2[nH]1)SCCCc1cccc2c1CCC2=O,BAHIFFSJLRYFCZ-UHFFFAOYSA-N
rxn:2:156955:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2oc3c(c2[nH]1)CCCC3,FWFFWWOHDVRNGX-UHFFFAOYSA-N
rxn:2:157192:135163,CC(=O)c1ccccc1C#CCCSC(C)Nc1nc(=O)c2cc(-c3cccnc3)sc2[nH]1,BAKLJGPIRYXRRN-UHFFFAOYSA-N
rxn:2:165873:164352,CC(Nc1nc2[nH]c3c(c2c(=O)[nH]1)CCCC3)SCC#Cc1cccc2c1CCC2=O,ULHRZDPILQNAIP-UHFFFAOYSA-N
rxn:2:160338:74416,CC(Nc1nc(=O)c2cc(C3CC3)sc2[nH]1)SCCCc1cccc2c1CCC2=O,TXFZCUPNXJTUDW-UHFFFAOYSA-N
rxn:2:154853:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2scc(-c3cccs3)c2c(=O)[nH]1,IHLFKNROWJRWKU-UHFFFAOYSA-N
rxn:2:160183:96812,CC(=O)c1cc(CCCSC(C)Nc2nc3cc4ccccc4cc3c(=O)[nH]2)cs1,OKBWOJCWUOMVIJ-UHFFFAOYSA-N
rxn:2:138643:159258,CC(NC1CC(c2nc(-c3cc[nH]c3)c[nH]2)C1)c1ncc(-c2ccc3ncsc3c2)s1,BRLGCLFOJMNONJ-UHFFFAOYSA-N
rxn:2:166518:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2[nH]c(C(C)C)cc2c(=O)[nH]1,HGTLSMKZMCKMJB-UHFFFAOYSA-N
rxn:2:128153:107408,CC(NCc1onc2ncoc12)c1ccc(-c2ccsc2)s1,XTPSZPSHSVCYHO-UHFFFAOYSA-N
rxn:2:149894:74416,CC(Nc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)SCCCc1cccc2c1CCC2=O,OVDNMVZAHMUBQB-UHFFFAOYSA-N
rxn:2:157192:164352,CC(Nc1nc(=O)c2cc(-c3cccnc3)sc2[nH]1)SCC#Cc1cccc2c1CCC2=O,NNZCMDODCGJWMD-UHFFFAOYSA-N
rxn:2:146532:78267,CC(=O)c1sccc1C1CC1CCSC(C)Nc1nc2[nH]c(C3CC3)cc2c(=O)[nH]1,KYVSTIWZGVDKFL-UHFFFAOYSA-N
rxn:2:149894:108313,CC(=O)c1sccc1CCCSC(C)Nc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1,CWVPZVYNXRIZPF-UHFFFAOYSA-N
rxn:2:150258:146388,CC(Nc1nc(=O)c2cc(-c3ccccn3)sc2[nH]1)SCC#Cc1ccc2c(c1)CCC(=O)C2,IEGRYANWBFZFSR-UHFFFAOYSA-N
rxn:2:114210:145452,CC(Nc1nnc(-c2nccs2)s1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WFCHRYVOQOBKPS-UHFFFAOYSA-N
rxn:2:74988:145452,CC(NCCOC1CCCCCC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,LGUMAWACHJMCBZ-UHFFFAOYSA-N
rxn:2:110900:145209,Cc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc1OC1CC1,ROFATAVQKICQQL-UHFFFAOYSA-N
rxn:2:78664:145452,CC(NCCc1nsc2ccccc12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,KRWBTVQOFRSWPH-UHFFFAOYSA-N
rxn:2:77717:145209,CSCCCCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,KYHFIMSCRPDQOG-UHFFFAOYSA-N
rxn:2:104969:156548,COc1ccncc1C#CCNC(C)c1ccc(-c2cccc3nsnc23)s1,SDHXWNQOZWLQEE-UHFFFAOYSA-N
rxn:2:120537:148983,CSc1ccc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)cn1,FFCXREIDIAPIAD-UHFFFAOYSA-N
rxn:2:104754:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCc4cc5c([nH]c4=O)CCCC5)s3)c2c1,RTTCYHWRMKAMFU-UHFFFAOYSA-N
rxn:2:98918:145452,Cc1nc(CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c2n1CCCC2,FRHDEBVSPDLUFT-UHFFFAOYSA-N
rxn:2:110900:168965,Cc1ncc(CNC(C)c2ccc(-c3cccc(-c4cnco4)c3)s2)cc1OC1CC1,HMPALAJWGLZCMJ-UHFFFAOYSA-N
rxn:2:93247:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCc4cc5c([nH]c4=O)CC(C)CC5)s3)c2c1,BWIUGLGCJFLADI-UHFFFAOYSA-N
rxn:2:80952:145452,Cc1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc(N(C)C)n1,DHZWGSMDXSRYEZ-UHFFFAOYSA-N
rxn:2:68242:145452,COc1ncc(C#CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c(OC)n1,JVHOPXIVQZFFKS-UHFFFAOYSA-N
rxn:2:141979:145452,Cc1c[nH]c2cc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)ccc12,JEYNFPPNUHYPAD-UHFFFAOYSA-N
rxn:2:118581:84519,CC(=O)c1ccc(C#CCCSC(C)NCCc2cnn3c2CCC3)s1,QGRRMNNPKLRRPZ-UHFFFAOYSA-N
rxn:2:120537:145452,CSc1ccc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cn1,ATRCOVVFELPQGB-UHFFFAOYSA-N
rxn:2:87228:145452,CC(NCc1cc(C2CC2)n(C)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,BHHXTUIBFMZKJW-UHFFFAOYSA-N
rxn:2:78244:148983,COc1ccnc2[nH]cc(CCNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c12,DGIUQHGAIIZJNR-UHFFFAOYSA-N
rxn:2:103981:169604,CC(NCc1nnc(-c2cc[nH]n2)s1)c1ccc(-c2ccc3ncsc3c2)s1,OWZQIDDBWQPGTN-UHFFFAOYSA-N
rxn:2:129325:142427,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)c(C)c1,AWDRPMLIEXEFBK-UHFFFAOYSA-N
rxn:2:114914:150247,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5n[nH]c(=O)n5c4)s3)cn2c1,QBKGZVGBUODHBJ-UHFFFAOYSA-N
rxn:2:95824:145452,CCc1cc(CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c(OC)nc1C,OXUZXBOIYHJMCV-UHFFFAOYSA-N
rxn:2:122532:148983,Cc1nc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)sc1C(C)(F)F,RUOQMDTUNIEHCJ-UHFFFAOYSA-N
rxn:2:98138:148983,Cc1cccnc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,MLCSNGLJZXBEFU-UHFFFAOYSA-N
rxn:2:76394:145452,CC(NCc1cc2n(n1)CCCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,PZTVAPBIULGXEN-UHFFFAOYSA-N
rxn:2:130037:145452,CCc1cc(OCCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nn1C,FYUZFMKOCGJWQN-UHFFFAOYSA-N
rxn:2:84444:145452,Cc1sc2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)cn2c1C,VZWWTUKXNFRYQO-UHFFFAOYSA-N
rxn:2:101649:116388,CC(=O)c1cc(C#CCSC(C)NC2CCN(c3nc(C)nc4c3CCC4)C2)cs1,SAZAETNSEBMZDQ-UHFFFAOYSA-N
rxn:2:99940:137856,CCn1ncc2c1CC[C@@H](NC(C)SCCC#Cc1ccsc1C(C)=O)C2,PBKUKDYVYRNVMS-LRTDYKAYSA-N
rxn:2:65908:133780,CC(=O)c1ccc(C#CCSC(C)NC2CCc3c(c(C)nn3C)C2)s1,FZJFVVDJRBMUIS-UHFFFAOYSA-N
rxn:2:125751:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3cscn3)s2)cc2cnn(C)c12,POTHUEMOVUFUSB-UHFFFAOYSA-N
rxn:2:113085:145452,Cc1csc(CCCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c1,LXBSNZLIBSGFQZ-UHFFFAOYSA-N
rxn:2:108552:137856,CCn1ncc2c1CCC(CNC(C)SCCC#Cc1ccsc1C(C)=O)C2,LFYVHYMPEGZKSI-UHFFFAOYSA-N
rxn:2:91909:145209,Cc1cscc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,XZHNRMGAMHTOEK-UHFFFAOYSA-N
rxn:2:91909:148983,Cc1cscc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,XHQLQYDZWNPMAO-UHFFFAOYSA-N
rxn:2:83003:116388,CC(=O)c1cc(C#CCSC(C)NC2CCc3nn(C)c(C)c3C2)cs1,PZJGHUUKUOHBRV-UHFFFAOYSA-N
rxn:2:113164:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3nccn3C)s2)cc2cnn(C)c12,WUKIDLZNGWPEOU-UHFFFAOYSA-N
rxn:2:123786:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3cncn3C)s2)cc2cnn(C)c12,ASUQUIKFYAWKLJ-UHFFFAOYSA-N
rxn:2:108169:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3nccs3)s2)cc2cnn(C)c12,JFQGPKGLBGXWHU-UHFFFAOYSA-N
rxn:2:72203:145209,Cc1ccsc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,OIKYLGVYRNNYGA-UHFFFAOYSA-N
rxn:2:94578:145452,CC(NCCOC1CCC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,XHOPDFYEDNKMHL-UHFFFAOYSA-N
rxn:2:124950:137856,CCn1ncc2c1CC[C@H](NC(C)SCCC#Cc1ccsc1C(C)=O)C2,PBKUKDYVYRNVMS-CVMIBEPCSA-N
rxn:2:142229:145209,Cc1n[nH]cc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,HKKRXPKQDBYADA-UHFFFAOYSA-N
rxn:2:93360:145452,Cc1cscc1CCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,SVIFNLIAJZNQKJ-UHFFFAOYSA-N
rxn:2:70461:145209,Cc1cc(-c2ccc(C(C)NCCCCC(C)C)s2)cc2cnn(C)c12,GBJIELJABASPSB-UHFFFAOYSA-N
rxn:2:67813:169604,COc1cccnc1C#CCNC(C)c1ccc(-c2ccc3ncsc3c2)s1,WLMVGIPQRILSLZ-UHFFFAOYSA-N
rxn:2:117364:145452,CC(NCCOc1ccsc1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,UKAVZGKHEJROOP-UHFFFAOYSA-N
rxn:2:130120:145452,Cc1sccc1CCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,CMFABDFVMLXYII-UHFFFAOYSA-N
rxn:2:101116:145452,CC(NCCSCC1CC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZPXQMWODBPBVKP-UHFFFAOYSA-N
rxn:2:86780:145452,CC(NCC1CC1SC1CC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,FTDZVLGHLMUPIQ-UHFFFAOYSA-N
rxn:2:111150:145452,CC(C)SCCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OWBSYZCIDLITFV-UHFFFAOYSA-N
rxn:2:135710:145452,CSc1cncc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c1,LGOFTESXZMZDBO-UHFFFAOYSA-N
rxn:2:89971:168163,Cc1cncnc1-c1ccc(C(C)NCCC2CC2c2cnc3cc[nH]c3c2)s1,QXILXYIXBLXEOC-UHFFFAOYSA-N
rxn:2:109218:145452,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)[nH]c2c1,JRGGPJYUNMVCIN-UHFFFAOYSA-N
rxn:2:71886:150247,COc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5n[nH]c(=O)n5c4)s3)c12,PQPGRFLIVBXDNC-UHFFFAOYSA-N
rxn:2:118581:111069,CC(=O)c1cc(C#CCCSC(C)NCCc2cnn3c2CCC3)cs1,MBVBZNNNJSBDKP-UHFFFAOYSA-N
rxn:2:106008:145452,CC(NCc1nc2c(s1)CCCCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WPRSFLPWFGDAGO-UHFFFAOYSA-N
rxn:2:136104:145452,CC(NCc1ccc(-n2cnnc2)s1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,XBCDGWAVBMERMH-UHFFFAOYSA-N
rxn:2:101965:145452,Cc1c(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cnc2c1CCCC2,UARVNNIUKRFNRD-UHFFFAOYSA-N
rxn:2:136655:145452,CC(NCc1ccc2c(c1)CCCS2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,XOEJXHBVEHATOC-UHFFFAOYSA-N
rxn:2:140394:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2nc(C)nc3c2CCCC3)C1,AZQACWLARCGSJG-UHFFFAOYSA-N
rxn:2:68242:156548,COc1ncc(C#CCNC(C)c2ccc(-c3cccc4nsnc34)s2)c(OC)n1,GUQKENGTXFNNLQ-UHFFFAOYSA-N
rxn:2:90792:145452,CC(NCc1cc(C2CC2)n(C2CC2)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,GMNUXTXCEBLLAK-UHFFFAOYSA-N
rxn:2:68735:137856,CCCc1cc(-n2cc(NC(C)SCCC#Cc3ccsc3C(C)=O)cn2)ncn1,DNNTYIWYKCZGNZ-UHFFFAOYSA-N
rxn:2:90788:148983,COc1cc(C)ccc1OCCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,SRLXPWZTMBTLMX-UHFFFAOYSA-N
rxn:2:109584:148983,Cc1cc(C)c2c(CCNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c[nH]c2c1,CBGADVVUWAQLGD-UHFFFAOYSA-N
rxn:2:107171:145452,COc1cccc2[nH]nc(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c12,RTOBYPHGWBXXGB-UHFFFAOYSA-N
rxn:2:118312:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CCN(c2ncnc3[nH]ccc23)CC1,ZBXLMJSTEDSJOD-UHFFFAOYSA-N
rxn:2:74698:145452,CC(C)c1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc(C2CC2)n1,KLSOHRGSIASPGY-UHFFFAOYSA-N
rxn:2:100178:145452,Cc1cccc2nc(CCNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)[nH]c12,IXIRZJIQCGZPTN-UHFFFAOYSA-N
rxn:2:96697:145452,CC(NCC#Cc1cccc2[nH]ccc12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,FFYNHJGMYXETFH-UHFFFAOYSA-N
rxn:4:220564:228627,CCc1ccc(Cl)c(-c2n[nH]c([N+](=O)[O-])n2)c1,VCBHSICMIAWQKQ-UHFFFAOYSA-N
rxn:4:202849:228514,COC(=O)c1cc(-c2cccc(C3CC3)c2)c(C#N)[nH]1,JLUOTMDZVLSQAB-UHFFFAOYSA-N
rxn:4:188720:226340,COC(OC)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)cnc1Cl,QPODQCPPKUJGBU-UHFFFAOYSA-N
rxn:4:199230:229157,Cc1cc(-c2ccnc(C#N)n2)cc2c1N(C)C(=O)C2=O,KLJPEJOQOBQNGO-UHFFFAOYSA-N
rxn:4:192168:226340,CC(C)Oc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)cnc1Cl,WPJKJCSYEINYIT-UHFFFAOYSA-N
rxn:4:195005:223385,N#Cc1c(F)c(Cl)cc(-c2cc(C=NO)ccc2Cl)c1F,ZHCFUCVITGUSGJ-UHFFFAOYSA-N
rxn:4:211490:226448,Clc1ncc(-c2cncc3[nH]cc(Cl)c23)cc1C1CCCC1,DRUBGKRVIZPRLW-UHFFFAOYSA-N
rxn:4:220436:228427,COc1ccc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c(F)c1Cl,KUBIDYKWXMKPNL-UHFFFAOYSA-N
rxn:4:195165:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)c([N+](=O)[O-])c2Cl)c1,JOPFUVVCWPDGST-UHFFFAOYSA-N
rxn:4:188455:228546,CCCc1cnccc1-c1cc(F)c(C(=O)OC)c([N+](=O)[O-])c1,FPWAUGLLQIICEF-UHFFFAOYSA-N
rxn:4:204979:227793,O=[N+]([O-])c1cc(-c2cnc(OC(F)F)cn2)c(F)cc1Cl,REGDOTHTJKGJHB-UHFFFAOYSA-N
rxn:4:217439:227798,CSc1ncc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)n2n1,WQYHEICEKJAQNC-UHFFFAOYSA-N
rxn:4:188033:226939,COC(=O)c1cc(-c2ccc3ccnc(C)c3c2)c(C#N)o1,IOHNITNWVYKJNP-UHFFFAOYSA-N
rxn:4:217439:228837,CSc1ncc2ccc(-c3ccc(C)c(Cl)c3F)n2n1,SNAKZWKHFWCJDP-UHFFFAOYSA-N
rxn:4:218105:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc3cnc(Cl)nn23)c1F,MTDYKBYCIGQVFA-UHFFFAOYSA-N
rxn:4:201458:227676,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C)c(Cl)c(OC)c2F)c1Cl,JBNFLFZESDGNQQ-UHFFFAOYSA-N
rxn:4:216026:227641,COc1cc(-c2cn(-c3ccco3)nc2C)c2c(C#N)cnn2c1,NLUNCYCGCLCVAN-UHFFFAOYSA-N
rxn:4:188744:229119,COc1cc(-c2cncc(C)c2Cl)ccc1C=C[N+](=O)[O-],FZZNAVKGROUQEF-UHFFFAOYSA-N
rxn:4:202879:223282,N#CCc1cc(-c2cc(F)c(Cl)c3[nH]ncc23)ccc1[N+](=O)[O-],LHZFKNPRKANVMZ-UHFFFAOYSA-N
rxn:4:185770:227676,COc1c(F)c(-c2ccc(OCCON)c(Cl)c2)cc(C)c1Cl,AUSPNOGCTRIPNM-UHFFFAOYSA-N
rxn:4:201252:223409,COC(=O)c1c(C#N)ccc(-c2cnc3[nH]ccc3c2)c1[N+](=O)[O-],JAKRSRMJZJBYRD-UHFFFAOYSA-N
rxn:4:218332:227676,COc1c(F)c(-c2ccc3cnc(C)nn23)cc(C)c1Cl,CYXNCXYSORFPCD-UHFFFAOYSA-N
rxn:4:188744:229107,COc1cc(-c2c(C)cncc2F)ccc1C=C[N+](=O)[O-],VKSMJTKLJNVDOK-UHFFFAOYSA-N
rxn:4:205245:226427,CCc1cc(C#N)ncc1-c1cc(N2CCC(C)CC2)cs1,OBHJIMZBHYSKAJ-UHFFFAOYSA-N
rxn:4:188171:228950,O=[N+]([O-])c1cc(-c2c(Cl)ccc(F)c2F)cc(OC(F)F)c1F,UHQQECWOMPALSC-UHFFFAOYSA-N
rxn:4:218112:223319,Cc1cc(-c2cccc3nc(Cl)nn23)cc2cn[nH]c12,IZESHAIUBAJBIP-UHFFFAOYSA-N
rxn:4:217302:227026,N#Cc1ccc(-c2cc(F)cc3[nH]nc(C#N)c23)cc1C1CC1,WXXQKRLXOQYSCX-UHFFFAOYSA-N
rxn:4:218105:223319,Cc1cc(-c2ccc3cnc(Cl)nn23)cc2cn[nH]c12,OHUPJXKALAOMQN-UHFFFAOYSA-N
rxn:4:218069:224015,Cc1cc(F)c(-c2ccnc3[nH]nc(Cl)c23)cc1S(=O)(=O)N1CCOCC1,YIGZTRHGVAHKFM-UHFFFAOYSA-N
rxn:4:200137:229099,COC(=O)Cc1ccc(-c2c(C)ccnc2F)c(C#N)c1[N+](=O)[O-],FBFTUJRGXNBCTB-UHFFFAOYSA-N
rxn:4:208171:229011,O=[N+]([O-])c1cc(F)c(-c2ccc(C3CC3)s2)cn1,JAFVYEIESLLPBV-UHFFFAOYSA-N
rxn:4:199269:229009,CC1CCc2c(cncc2-c2cc(C3CC3)cs2)C1=O,YUANHVXBJCDLJL-UHFFFAOYSA-N
rxn:4:199032:228563,CC(C)Cc1csc(-c2cncc3c2CCCC3=O)c1,WMUXZNWQUSCDMR-UHFFFAOYSA-N
rxn:4:207305:225138,COc1cc(-c2ccn(-c3ccnc(C4CC4)c3)n2)c2ccnc(C#N)c2c1,ITMBMTNLVMOQEL-UHFFFAOYSA-N
rxn:4:181157:226043,COc1c(F)cc(Cl)c(-c2ccc(SC)c(F)c2F)c1[N+](=O)[O-],HZDYWMHJTYCPNX-UHFFFAOYSA-N
rxn:4:188617:226939,CCOc1cc(F)c(-c2ccc3ccnc(C)c3c2)cc1[N+](=O)[O-],BGFGDBCWLKBRME-UHFFFAOYSA-N
rxn:4:194969:227793,N#Cc1cc(Cl)c(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1F,HJGUASKKMNEBIS-UHFFFAOYSA-N
rxn:4:188189:226931,Cc1ccc2ncccc2c1-c1ccc(OC(F)F)c([N+](=O)[O-])c1F,WJELBCTYQLTWAD-UHFFFAOYSA-N
rxn:4:199269:229205,CCc1csc(-c2cncc3c2CCC(C)C3=O)c1,HLSRCBWEYXBSKP-UHFFFAOYSA-N
rxn:4:188230:229157,COC(=O)c1cc(C#N)cc(-c2ccnc(C#N)n2)c1,SBLFIQGJGPZEPK-UHFFFAOYSA-N
rxn:4:208164:229011,O=[N+]([O-])c1ncc(-c2ccc(C3CC3)s2)cc1F,NNTNONFGCUSYLK-UHFFFAOYSA-N
rxn:4:188595:226931,CCOc1c(Cl)cc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],CVDGISGMGPBLSN-UHFFFAOYSA-N
rxn:4:208447:229011,Cc1c(-c2ccc(C3CC3)s2)cnc(Cl)c1[N+](=O)[O-],XOAZLDABNFBXEM-UHFFFAOYSA-N
rxn:4:192104:223328,Cc1c[nH]c2ncc(-c3ccc([N+](=O)[O-])cc3S(C)(=O)=O)cc12,MOZMVMUZKXRSPQ-UHFFFAOYSA-N
rxn:4:194365:229009,COC(=O)C1CCc2c(cncc2-c2cc(C3CC3)cs2)C1=O,MTWSDRZPAQQZRX-UHFFFAOYSA-N
rxn:4:179654:226340,Cc1cc(CC2CO2)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,LHMKLGSMMYEWGI-UHFFFAOYSA-N
rxn:4:199457:229226,CCOC(=O)Cc1ccc(-c2ccc(C#N)s2)c(C#N)c1[N+](=O)[O-],LMVCRBDANBCURG-UHFFFAOYSA-N
rxn:4:220436:225764,CCCOc1c(F)c(C)cc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1F,YFVHGXVKYAJGFJ-UHFFFAOYSA-N
rxn:4:202849:227865,COC(=O)c1cc(-c2sc3ccccc3c2C)c(C#N)[nH]1,HBNBJOAICFYZMO-UHFFFAOYSA-N
rxn:4:200100:229119,CCOC(=O)c1cc(C#N)cc(-c2cncc(C)c2Cl)c1[N+](=O)[O-],UGJCNSPXYVJHIM-UHFFFAOYSA-N
rxn:4:210086:222748,N#Cc1nccc2c(Cl)cc(-c3cccc(C(=O)NCC4CCCO4)c3)cc12,XIRBBCDDKKATBD-UHFFFAOYSA-N
rxn:4:188609:226938,CCOc1cc(F)c(-c2ccc3c(C)nccc3c2)c([N+](=O)[O-])c1,XPIKDNSRWOFCGO-UHFFFAOYSA-N
rxn:4:199024:225387,Cc1cc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2F)c2ccncc2c1,KWVPFQXIXGYEKM-UHFFFAOYSA-N
rxn:4:200134:228936,COC(=O)Cc1ccc(-c2c(F)ncc(Cl)c2C)c([N+](=O)[O-])c1C#N,DWJAHWKXDNPJBX-UHFFFAOYSA-N
rxn:4:198867:226340,N#Cc1cc(-c2cncc3c2COCC3=O)c(Cl)c(C2CC2)c1,DSONIPUMCOMKID-UHFFFAOYSA-N
rxn:4:186121:229119,COC(=O)c1cc(-c2cncc(C)c2Cl)cc(OC)c1[N+](=O)[O-],GLIUEVUWHODFKY-UHFFFAOYSA-N
rxn:4:201265:228208,COC(=O)c1cc(-c2cc(C3CC3)cnc2Cl)cc(C#N)c1[N+](=O)[O-],JANDXYBXWGWOOJ-UHFFFAOYSA-N
rxn:4:188173:228711,Cc1cnc(C#N)c(-c2cc(F)c([N+](=O)[O-])c(OC(F)F)c2)c1,CVEFLOMBLFWULV-UHFFFAOYSA-N
rxn:4:194964:227784,N#Cc1cc(Cl)cc(-c2cc(F)c(F)c([N+](=O)[O-])c2)c1F,FFWYRFXFTLMJEL-UHFFFAOYSA-N
rxn:4:197422:227783,COc1ccc(-c2cc([N+](=O)[O-])c(F)cc2F)c2cc(Cl)ncc12,XQBQVPWWPRDSCS-UHFFFAOYSA-N
rxn:4:217302:226023,N#Cc1n[nH]c2cc(F)cc(-c3ccc(Cl)c(OCC(F)F)c3F)c12,LQBKYHWLVXBSAW-UHFFFAOYSA-N
rxn:4:211600:225011,N#CC1(c2cccc(-c3c[nH]c4cncc(F)c34)c2F)CCCC1,VPIKWCYSWAOKRP-UHFFFAOYSA-N
rxn:4:179002:226043,CCOc1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])ccc1F,GTTYODWORBMWLW-UHFFFAOYSA-N
rxn:4:205118:226433,COc1cnc(C#N)c(-c2cc(C)cc(-c3cncs3)c2)c1,PBPYFEIZCYVVMA-UHFFFAOYSA-N
rxn:4:210086:225284,CC(C)Cc1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)cnc1C(F)(F)F,KDARYUAVWBVQMM-UHFFFAOYSA-N
rxn:4:199127:228016,O=C1c2cncc(-c3cc(C4CCCC4)cs3)c2CCC1F,GBCOYBJPEKDCER-UHFFFAOYSA-N
rxn:4:199127:229009,O=C1c2cncc(-c3cc(C4CC4)cs3)c2CCC1F,HDBXKPBAFWLWNE-UHFFFAOYSA-N
rxn:4:217257:228250,N#Cc1ncc(-c2ccc(-c3ccco3)s2)c2cc[nH]c12,WQNBRIRLPBODGI-UHFFFAOYSA-N
rxn:4:198426:227421,Clc1ncc(-c2ccc(-c3ccccn3)s2)c2ccsc12,GMGZWOSLCKKVDN-UHFFFAOYSA-N
rxn:4:191633:226816,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cnc(-c3ccoc3)nc2Cl)c1F,QXCOXRUPYNYBDN-UHFFFAOYSA-N
rxn:4:188494:228831,COC(=O)c1c(F)cc(-c2ccc(F)c(C)c2Cl)c([N+](=O)[O-])c1F,UQMBENIVGXFDHG-UHFFFAOYSA-N
rxn:4:217221:229205,CCc1csc(-c2ccc([N+](=O)[O-])c3nonc23)c1,VYVOBXBPPIBNRV-UHFFFAOYSA-N
rxn:4:198426:226326,N#CC1(c2cccc(-c3cnc(Cl)c4sccc34)c2F)CC1,FVUXJNIRSSUTOJ-UHFFFAOYSA-N
rxn:4:208049:229009,N#Cc1cc(Cl)c(-c2cc(C3CC3)cs2)cn1,VZTMJIJBLVTFQD-UHFFFAOYSA-N
rxn:4:198584:229157,Cc1ccc(-c2ccnc(C#N)n2)c2scnc12,PCJYRKYOUFMDLT-UHFFFAOYSA-N
rxn:4:202872:227178,N#CCc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],RMEZWVBQGHHKGR-UHFFFAOYSA-N
rxn:4:185767:225011,COCCOc1cc(-c2cccc(C3(C#N)CCCC3)c2F)cnc1Cl,OSNBQKMYMWDSKZ-UHFFFAOYSA-N
rxn:4:205163:228563,CCOc1nc(Cl)ncc1-c1cc(CC(C)C)cs1,TYRBXYDAFBPSSI-UHFFFAOYSA-N
rxn:4:191335:223386,N#CCc1cc(-c2cc(/C=N/O)ccc2Cl)ccc1Cl,BEAYFGLSGKLZBQ-DJKKODMXSA-N
rxn:4:217236:226773,COC(=O)c1c(Cl)ccc(-c2c[nH]c3ccnc(C#N)c23)c1F,QLZOPQQIVOPZHJ-UHFFFAOYSA-N
rxn:4:188778:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)cc(C)c1C#N,HBCOOPPUMQIZIY-UHFFFAOYSA-N
rxn:4:210269:228249,COc1c(C)cc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])cc1Cl,GBSBZLMMWXIMDN-UHFFFAOYSA-N
rxn:4:211438:229011,Clc1ncc(-c2ccc(C3CC3)s2)c2cc[nH]c12,ACGXMFAZCMNZJK-UHFFFAOYSA-N
rxn:4:200137:227176,COC(=O)Cc1ccc(-c2ccc3ccnc(Cl)c3c2)c(C#N)c1[N+](=O)[O-],OJDAGMSQWHETTF-UHFFFAOYSA-N
rxn:4:210086:229127,Cc1c(Cl)cncc1-c1cc(Cl)c2ccnc(C#N)c2c1,UMTVZQFPNLBCOS-UHFFFAOYSA-N
rxn:4:201265:228688,CCOc1cnccc1-c1cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c1,ZMDZYSQUTJJSID-UHFFFAOYSA-N
rxn:4:201265:226320,COC(=O)c1cc(-c2cc(C3(C#N)CC3)ccc2F)cc(C#N)c1[N+](=O)[O-],YWELLQPVCWCPTG-UHFFFAOYSA-N
rxn:4:188455:227284,COC(=O)c1c(F)cc(-c2cc(C#N)ncc2C2CC2)cc1[N+](=O)[O-],NBKWVYVRELIHHW-UHFFFAOYSA-N
rxn:4:210206:223385,COc1cc(Cl)c2c(-c3cc(C=NO)ccc3Cl)n[nH]c2c1,BSKVASXVLQQUIB-UHFFFAOYSA-N
rxn:4:210022:227795,N#Cc1cc2c(-c3ccc(F)c([N+](=O)[O-])c3F)cccc2cn1,ZKBKWIUEDPPMQL-UHFFFAOYSA-N
rxn:4:195595:228354,Cc1cc(C(F)F)c(-c2ccc(-n3ccnc3)s2)cn1,ZCSYWFUOHHWLDN-UHFFFAOYSA-N
rxn:4:201252:229017,COC(=O)c1c(C#N)ccc(-c2cc(C)cnc2C)c1[N+](=O)[O-],HIVSWNVHAVFESE-UHFFFAOYSA-N
rxn:4:195780:227323,CCC(C)c1cc(-c2cncc(OC)c2C)cnc1Cl,XANYUZFGTUGYHS-UHFFFAOYSA-N
rxn:4:195013:223423,N#Cc1c(F)c(F)c(-c2cccc(C=NO)c2)c(F)c1F,WZZRILBBLDZCMH-UHFFFAOYSA-N
rxn:4:178607:227323,CCC(C)c1cc(-c2ccc(C(=O)C(F)(F)F)o2)cnc1Cl,XPNOPCUBERQXRZ-UHFFFAOYSA-N
rxn:4:217356:227518,COc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1C#N,HPPWTGVUDXNHPY-UHFFFAOYSA-N
rxn:4:220438:227798,N#Cc1nc2cccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)n2c1[N+](=O)[O-],PIFQKVVOJWEXOJ-UHFFFAOYSA-N
rxn:4:188744:229021,COc1cc(-c2ccnc(C)c2C)ccc1C=C[N+](=O)[O-],BAHFHJFYFNOFSR-UHFFFAOYSA-N
rxn:4:218182:226002,CC(=O)Oc1cc(-c2cc(F)c3cnc(Cl)nn23)ccc1[N+](=O)[O-],JNFWQFVOTLUNLA-UHFFFAOYSA-N
rxn:4:202872:227845,N#CCc1ccc(-c2cccc3cnccc23)cc1[N+](=O)[O-],NOOWYVWFULHYET-UHFFFAOYSA-N
rxn:4:196329:228711,Cc1cc(-c2cncs2)cc(-c2cc(C)cnc2C#N)c1,KICRJMAGDXBUJP-UHFFFAOYSA-N
rxn:4:212428:228952,O=c1onc2n1-c1cc(-c3ccc(F)c(Cl)c3F)ccc1OC2,IZIWDCYAJXAPKI-UHFFFAOYSA-N
rxn:4:178775:227798,O=C(c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1F)C(F)(F)F,DHTYVXUGWRVRFQ-UHFFFAOYSA-N
rxn:4:195392:223386,C#Cc1cc(C)c(-c2cc(/C=N/O)ccc2Cl)cn1,ONVKILXCPNZVQC-QGMBQPNBSA-N
rxn:4:200102:228923,CCOC(=O)c1c(C#N)ccc(-c2c(SC)ccnc2F)c1[N+](=O)[O-],RKZQZSWBCJQYGU-UHFFFAOYSA-N
rxn:4:218167:228279,CCc1cc(F)c(-c2c[nH]c3cnc(Cl)nc23)c(F)c1,XVFJUOOKCKRHIZ-UHFFFAOYSA-N
rxn:4:199453:229252,CCOC(=O)Cc1c(C#N)ccc(-c2cccnc2F)c1[N+](=O)[O-],IOVIVBIPEDQNCL-UHFFFAOYSA-N
rxn:4:218105:227035,N#Cc1cc(-c2ccc3cnc(Cl)nn23)cc(C2CC2)c1,NBIXHQPGZAPOGM-UHFFFAOYSA-N
rxn:4:201315:229009,CCOc1ncc(-c2cc(C3CC3)cs2)c(OCC)n1,FFTVMGGPNWACCR-UHFFFAOYSA-N
rxn:4:215391:223328,Cc1c[nH]c2ncc(-c3cnc(S(N)(=O)=O)c([N+](=O)[O-])c3)cc12,NLVTWCABZRMDSL-UHFFFAOYSA-N
rxn:4:188744:228915,COc1cnc(F)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c1,SIYHNTMAFRTEDY-UHFFFAOYSA-N
rxn:4:192201:229009,CC(=O)c1cc(-c2cc(C3CC3)cs2)cc(C(C)=O)n1,BGBZMAMIXJJSKG-UHFFFAOYSA-N
rxn:4:217257:228384,N#Cc1ncc(-c2ccc(-c3nccs3)s2)c2cc[nH]c12,PHDGEBCWFCCDNC-UHFFFAOYSA-N
rxn:4:211527:227676,COc1c(F)c(-c2c[nH]c3cncc(Cl)c23)cc(C)c1Cl,JWIIZOVYGBVXIF-UHFFFAOYSA-N
rxn:4:216384:226545,CCCOc1c(Cl)ccc(-c2ccnc(C#N)n2)c1F,AXMLECUWTLOEOL-UHFFFAOYSA-N
rxn:4:191633:226434,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(F)cc(-n3cccc3)c2)c1F,FLXIIHPQJPZCNA-UHFFFAOYSA-N
rxn:4:179438:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)cc(F)c1C,XJQFBOQRGHUYOZ-UHFFFAOYSA-N
rxn:4:205172:223410,COc1cc(-c2c[nH]c3cnccc23)cnc1[N+](=O)[O-],FSJWBHMNAMGPDX-UHFFFAOYSA-N
rxn:4:206432:229236,COc1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)c1,QBLIDEFCDILWQX-UHFFFAOYSA-N
rxn:4:217509:227798,Cc1cc2cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c(C#N)nc2[nH]1,IBXUMFOEVRPQOW-UHFFFAOYSA-N
rxn:4:205118:225807,COc1cc(-c2cncs2)cc(-c2cc(OC)cnc2C#N)c1,KTFDTQNHLSLGMO-UHFFFAOYSA-N
rxn:4:208518:228698,CCC(=O)c1ccc(-c2cnc(Cl)nc2C2CC2)s1,NERRGWSFYJFJKI-UHFFFAOYSA-N
rxn:4:191633:227441,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cnc(C3CCC3)c(Cl)c2)c1F,SVOOYWJNHPNYBI-UHFFFAOYSA-N
rxn:4:195389:227445,CCn1ccc(-c2cnc(Cl)c(C3CCC3)c2)c1,MEDGRTZLOBOLHK-UHFFFAOYSA-N
rxn:4:208261:229009,C#Cc1ncc(-c2cc(C3CC3)cs2)c(C)n1,SHNXYNBZJNTRDM-UHFFFAOYSA-N
rxn:4:217241:228355,N#Cc1cc(-c2cc(-n3cccn3)cs2)c2cc[nH]c2n1,GGGNIZXJUGCLLB-UHFFFAOYSA-N
rxn:4:195165:223328,Cc1c[nH]c2ncc(-c3ccc(F)c([N+](=O)[O-])c3Cl)cc12,CBCYXVOUNSMDEV-UHFFFAOYSA-N
rxn:2:108552:111069,CCn1ncc2c1CCC(CNC(C)SCCC#Cc1csc(C(C)=O)c1)C2,OPJBIXXIDNCQRF-UHFFFAOYSA-N
rxn:2:135710:166234,CSc1cncc(CNC(C)c2cnc(-c3ccc4ncsc4c3)s2)c1,WOZSBUXMVGFGCO-UHFFFAOYSA-N
rxn:2:110494:169604,CC(NCc1nnc(C2CCC2)s1)c1ccc(-c2ccc3ncsc3c2)s1,TWMOXPIMRYQRMY-UHFFFAOYSA-N
rxn:2:85929:145452,CC(NCCC1SCCS1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,GGSHDTJMUSFLMN-UHFFFAOYSA-N
rxn:2:130902:145209,Cc1cc(-c2ccc(C(C)NCCCC3CCCC3)s2)cc2cnn(C)c12,LPBHKEUQCQRYSR-UHFFFAOYSA-N
rxn:2:93632:148983,CC(NCc1nc2c(s1)CSCC2)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,PKJXBZQCDFKYHK-UHFFFAOYSA-N
rxn:2:133381:171510,CCC(NCc1nnc(C2CC2)s1)c1ccc(-c2ccc3ncsc3c2)s1,OMCVHFPRSVGLDL-UHFFFAOYSA-N
rxn:2:111250:145209,Cc1cc(-c2ccc(C(C)NCCC3CCC(C)C3)s2)cc2cnn(C)c12,BHENHLMUMCXEJD-UHFFFAOYSA-N
rxn:2:83600:145452,CC(NCCC1CCSC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,YTTUVQBBSGIJNY-UHFFFAOYSA-N
rxn:2:113440:145452,CC1CC(COCCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)C1,AHNXDZGVUKQNOU-UHFFFAOYSA-N
rxn:2:96692:145452,CC(NCCCC(F)C(C)C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,AFHUAQWZAASMHW-UHFFFAOYSA-N
rxn:2:102587:145452,CSc1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)ccn1,HDQUXIPXRPNJIA-UHFFFAOYSA-N
rxn:2:118581:117630,CC(=O)c1ccc(CCCSC(C)NCCc2cnn3c2CCC3)s1,VXBIPYCOVORERM-UHFFFAOYSA-N
rxn:2:73462:156548,CC(NCCc1cn2ccsc2n1)c1ccc(-c2cccc3nsnc23)s1,AWHGHNFMUVGLPJ-UHFFFAOYSA-N
rxn:2:120472:148983,Cc1cnccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,CQESCGAYXYCRRR-UHFFFAOYSA-N
rxn:2:134844:145452,CC(NCCOC1CCCSC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,SUKATLYHPYWRFR-UHFFFAOYSA-N
rxn:2:114914:146827,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cc(C)[nH]c(=O)c4)s3)cn2c1,IOLWGBAABVRMHW-UHFFFAOYSA-N
rxn:2:135704:145209,CCc1ccccc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,KRUJUHMYIVJRKP-UHFFFAOYSA-N
rxn:2:129325:145209,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,GJJVNPGFTYCLDO-UHFFFAOYSA-N
rxn:2:98138:145209,Cc1cccnc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,AEWOATQJQMHZOK-UHFFFAOYSA-N
rxn:2:97597:145209,Cc1cc(C)c(C#CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c(C)c1,RXKPBIDCZOUIEV-UHFFFAOYSA-N
rxn:2:105036:145209,Cc1cccc(C)c1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,FRZGCEQNTXRKCY-UHFFFAOYSA-N
rxn:2:102487:145452,CC(NCCOC1CCCCC1C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HYISLEITQDVIOD-UHFFFAOYSA-N
rxn:2:77923:145209,CSc1ccccc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,DMCOKIFZSRXJIU-UHFFFAOYSA-N
rxn:2:116178:145209,COc1ccccc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,SQDZEEKJJSNQTM-UHFFFAOYSA-N
rxn:2:109826:145209,CCc1cc(CC)nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,OVCKYELRELYHBF-UHFFFAOYSA-N
rxn:2:68898:145209,Cc1cc(-c2ccc(C(C)NCc3cnc4cnn(C)c4c3)s2)cc2cnn(C)c12,SZBUBKIOXAHOJQ-UHFFFAOYSA-N
rxn:2:134773:145209,Cc1cc(C)nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,CONGJMKIBJZQRA-UHFFFAOYSA-N
rxn:2:77084:145209,CCCc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cn1,GXLVLCZXFNDGBR-UHFFFAOYSA-N
rxn:2:96692:145209,Cc1cc(-c2ccc(C(C)NCCCC(F)C(C)C)s2)cc2cnn(C)c12,SSCBLVQFMGPZIM-UHFFFAOYSA-N
rxn:2:129587:145209,Cc1cc(-c2ccc(C(C)NCCCc3ncccn3)s2)cc2cnn(C)c12,ZYLWNEDUGDEDID-UHFFFAOYSA-N
rxn:2:93093:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2c(s1)CCSC2,JZBSHAFYZBLGDW-UHFFFAOYSA-N
rxn:2:83768:111069,CC(=O)c1cc(C#CCCSC(C)NCC2CCc3n[nH]cc3C2)cs1,BVUVUIXOWUFBQI-UHFFFAOYSA-N
rxn:2:120768:145452,Cc1nc(CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cn1C,QCBFMCPWHGHXQU-UHFFFAOYSA-N
rxn:2:135710:145209,CSc1cncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c1,IDBLQRXNXFQFSB-UHFFFAOYSA-N
rxn:2:120324:148983,CCc1sc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)nc1C,FDIJWPCPGXWLGV-UHFFFAOYSA-N
rxn:2:129396:145209,Cc1cc(-c2ccc(C(C)NCC(F)CCC(C)C)s2)cc2cnn(C)c12,SACYOYHQWOXQSV-UHFFFAOYSA-N
rxn:2:83768:84519,CC(=O)c1ccc(C#CCCSC(C)NCC2CCc3n[nH]cc3C2)s1,QNFZHYMKSXXHGL-UHFFFAOYSA-N
rxn:2:83316:145452,CC(NCCOC(C)C1CC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,FDTFHLACKMEQKW-UHFFFAOYSA-N
rxn:2:69939:145209,Cc1ccnc(CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,AAUWBSHXSXNFCN-UHFFFAOYSA-N
rxn:2:116000:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CCc2c(cnn2C)C1,KHBQNCVASKHSKI-UHFFFAOYSA-N
rxn:2:120537:145209,CSc1ccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cn1,MJYGSMZNKOESJX-UHFFFAOYSA-N
rxn:2:80906:145452,CC(NCCCC1CC1(C)C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,CFJMUUVDDVMEBP-UHFFFAOYSA-N
rxn:2:141826:145452,CC[C@@H]1C[C@H]1CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZXAPERPXBCQJGS-HOSQGPGDSA-N
rxn:2:128636:145209,CCc1cncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c1,ZLIXONCSWJJWLK-UHFFFAOYSA-N
rxn:2:70461:145452,CC(C)CCCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,NEJFJKVPKWSGJR-UHFFFAOYSA-N
rxn:2:133597:145209,Cc1csc(C#CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,RJEDFRFLYAUISD-UHFFFAOYSA-N
rxn:2:85085:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1nc(C)c(C(C)F)s1,NRUUPAHEMIOICK-UHFFFAOYSA-N
rxn:2:104668:148983,Cc1ccncc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,CIAMIBAZTHABMF-UHFFFAOYSA-N
rxn:2:68775:145452,CC(Nc1nnc(-c2cscn2)s1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,QANOHRJZZUSMLR-UHFFFAOYSA-N
rxn:2:76644:145209,Cc1ccccc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,WSOKUAYDUQTRCI-UHFFFAOYSA-N
rxn:2:136710:145209,CCc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)ccc1OC1CC1,ZBASIFDPEJWFML-UHFFFAOYSA-N
rxn:2:79001:145209,Cc1cc(-c2ccc(C(C)NCc3cnc(CC4CC4)nc3)s2)cc2cnn(C)c12,UUBJPSMZCSHFJH-UHFFFAOYSA-N
rxn:2:113891:145209,Cc1cc(-c2ccc(C(C)NCc3cnc(C4CCC4)nc3)s2)cc2cnn(C)c12,MEUIJHVOYVQBQD-UHFFFAOYSA-N
rxn:2:92974:145209,Cc1cc(-c2ccc(C(C)NCc3cnc4c(c3)CCCC4)s2)cc2cnn(C)c12,YHJWKUIDFKPCAQ-UHFFFAOYSA-N
rxn:2:116629:145452,CC(NCCc1ncc2n1CCCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,IKKBLCJQHTUMFL-UHFFFAOYSA-N
rxn:2:75399:145452,CC(NCCc1ncn2c1CCCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,SLZCRQZHKOOKKH-UHFFFAOYSA-N
rxn:2:130262:145209,COc1cccc(OC)c1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,SRWDVNYEAOPFGS-UHFFFAOYSA-N
rxn:2:113242:145452,CC(Nc1nccn1Cc1nccs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HKPOHTCLYUJDRY-UHFFFAOYSA-N
rxn:2:85570:145209,Cc1cc(-c2ccc(C(C)NCc3cnc4ccccc4c3)s2)cc2cnn(C)c12,ZPJORODPQAPBBE-UHFFFAOYSA-N
rxn:2:117291:145452,CC(NCc1cc(-c2ccco2)n(C)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,JSADMBCBZQJXPB-UHFFFAOYSA-N
rxn:2:77847:145209,Cc1noc(C)c1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,QOXTWNJLTKGSOR-UHFFFAOYSA-N
rxn:2:118607:145452,CC(NCC#Cc1nccc2sccc12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,QEKSUBUTSFJLAH-UHFFFAOYSA-N
rxn:2:107171:148983,COc1cccc2[nH]nc(CCNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c12,FDLRKZBJZBMVOA-UHFFFAOYSA-N
rxn:2:94275:145452,Cc1ccc(OCCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cn1,AUFWTSQCDZZRAU-UHFFFAOYSA-N
rxn:2:76625:145209,Cc1cc(-c2ccc(C(C)NCCC#Cc3cnc[nH]3)s2)cc2cnn(C)c12,KQBHJZFWCXDDLT-UHFFFAOYSA-N
rxn:2:138587:136912,Cc1c(CNC2CCCSCC2)sc2[nH]nc(C(C)C)c12,JATIEPAHEPZNED-UHFFFAOYSA-N
rxn:2:97024:145452,CC(NCCC#Cc1cscn1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HZWLHZUPWJAXQY-UHFFFAOYSA-N
rxn:2:127062:145452,CC(NCCOS(C)(=O)=S)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,PWHNLKNYJGJGQU-UHFFFAOYSA-N
rxn:2:75971:145452,CCC1CC1CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZXAPERPXBCQJGS-UHFFFAOYSA-N
rxn:2:124822:145452,CC(NCCOC1(C)CCCC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WQRVRHZDHOWCOB-UHFFFAOYSA-N
rxn:2:118536:145452,Cc1cc(CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nn1C,KVKAKVJBZRWSNC-UHFFFAOYSA-N
rxn:2:80690:148983,CCc1cc(CCNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)cs1,RHQITNAEUHVABO-UHFFFAOYSA-N
rxn:2:117830:145452,CC(C)CCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,WMHALSANBXTEHR-UHFFFAOYSA-N
rxn:2:129857:145452,CC(NCCC1CCCS1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,BALVTLMKRMFICW-UHFFFAOYSA-N
rxn:2:116489:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3nncs3)s2)cc2cnn(C)c12,VUAHMMGEJNILAC-UHFFFAOYSA-N
rxn:2:106432:145452,CC(NCCCC1CCC2CC12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZPDUGADNJBFBJU-UHFFFAOYSA-N
rxn:2:90580:145452,CS[C@H]1C[C@H](CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)C1,JVTREZVHTUXPHI-NIBCZPCXSA-N
rxn:2:72203:148983,Cc1ccsc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,WVJLGQMQGQTUPS-UHFFFAOYSA-N
rxn:2:94378:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CCc2[nH]ncc2C1,FHMAPDQCOTYEHX-UHFFFAOYSA-N
rxn:2:108829:148983,Cc1cscc1C#CCCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,HWUYAJZYPATFHW-UHFFFAOYSA-N
rxn:2:135710:148983,CSc1cncc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)c1,FTNXEQJBHBPYRJ-UHFFFAOYSA-N
rxn:2:95127:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1cnn2c1CC(F)(F)C2,VKHRIMWEVCATOJ-UHFFFAOYSA-N
rxn:2:121596:145452,CC(NCCOCC1CCCC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,UJXOJQJWYDJYPM-UHFFFAOYSA-N
rxn:2:109670:148983,Cc1sccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,DAXWSXZTLRCSGF-UHFFFAOYSA-N
rxn:2:68531:145452,CSC1CC(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)C1,JVTREZVHTUXPHI-UHFFFAOYSA-N
rxn:2:123786:147854,Cc1nn(C)c2ccc(-c3ccc(C(C)NCC#Cc4cncn4C)s3)cc12,QVYYJXFXHAFIRO-UHFFFAOYSA-N
rxn:2:115582:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3ccccn3)s2)cc2cnn(C)c12,UZSWHGDUIZWDNE-UHFFFAOYSA-N
rxn:2:138459:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2[nH]cnc3ncnc2-3)CC1,KSVKCJDRGJIDBZ-UHFFFAOYSA-N
rxn:2:136453:145452,CC(Nc1nnc(-c2ncco2)s1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,NOZQQEMUCQNCBN-UHFFFAOYSA-N
rxn:2:80329:145452,Cc1nc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cc(C(C)C)n1,FCKVYISDPOTSIZ-UHFFFAOYSA-N
rxn:2:119259:145452,CC(NCCCC1CCCC(F)(F)C1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,IEPKUKUAPKQHPE-UHFFFAOYSA-N
rxn:2:99509:145452,Cc1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)nc(C(C)C)n1,RDKXSAZKUBXEGO-UHFFFAOYSA-N
rxn:2:108288:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2nc3c(c(=O)[nH]2)CCC3)C1,UZYPTLANMVBJQM-UHFFFAOYSA-N
rxn:2:141127:145452,CCOc1ccccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZLCKSQDVROFNQN-UHFFFAOYSA-N
rxn:2:120568:145209,Cc1cnc(C#CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c(C)c1,ZEABVRPJDPGJGU-UHFFFAOYSA-N
rxn:2:160707:124690,CC(=O)c1sccc1C#CCSC(C)NCC1CCN(c2ncnc3ccccc23)CC1,WKIYRBOIJKTPKU-UHFFFAOYSA-N
rxn:2:72207:164352,CC(NC1CCN(c2ncnc3ccsc23)C1)SCC#Cc1cccc2c1CCC2=O,BYMXPSGVIZLZGT-UHFFFAOYSA-N
rxn:2:95645:145452,CC(NCCc1nc2c([nH]1)CCCC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,YMXBNECWHNDXNC-UHFFFAOYSA-N
rxn:2:127093:145452,Cc1occc(=O)c1OCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,OAIHPXUSHQNMBH-UHFFFAOYSA-N
rxn:2:112821:148983,CC(C)c1ncc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)s1,ZVZLPEPBALFIGP-UHFFFAOYSA-N
rxn:2:72207:86618,CC(NC1CCN(c2ncnc3ccsc23)C1)SCCCCc1cccc2c1CCC2=O,LEMNADCHXJWYKO-UHFFFAOYSA-N
rxn:2:83903:145209,Cc1cccc(C#CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,WQLLDWCZGJNOIO-UHFFFAOYSA-N
rxn:2:120454:145452,CC(NCc1cnn(C(C)C2CC2)c1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,VYOAIEVRXWFJQK-UHFFFAOYSA-N
rxn:2:138947:145452,CC(NCc1cn2c(n1)CCCC2C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,NOZSEXAGTCEGRR-UHFFFAOYSA-N
rxn:2:123961:148983,Cc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)c12,PLEYQPFXLMAJMZ-UHFFFAOYSA-N
rxn:2:103485:145452,COc1cccc2c(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)c[nH]c12,WXYMLCXNJJRHSS-UHFFFAOYSA-N
rxn:5:194936:223469:227759,C#Cc1ncc(-c2cc[nH]n2)cc1-c1c(F)cc(F)c(OC)c1F,SYCPRZRKQQUENG-UHFFFAOYSA-N
rxn:5:180883:228046:228434,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C(F)F)c(F)c1,CLNORKOQRVUACR-UHFFFAOYSA-N
rxn:5:194936:223418:228375,C#Cc1ncc(-c2c[nH]cc3nccc2-3)cc1-c1c(F)ccc(C#N)c1F,PSGMNJXHVXRUHF-UHFFFAOYSA-N
rxn:5:194949:228825:228319,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)c1OC,XMEIJIOAADWZBJ-UHFFFAOYSA-N
rxn:5:180878:227980:228888,C#Cc1cccc(-c2cc(C#N)ncc2F)c1-c1ccc(C2CC2)cc1F,RNLBYYVPYXNDEA-UHFFFAOYSA-N
rxn:5:194947:229113:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cc(F)ncc2C)cc1F,YYJYGBYICWGKER-UHFFFAOYSA-N
rxn:5:191236:228046:228419,CSc1cc(F)c(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)cc1F,RUEKVTYRUOZEQP-UHFFFAOYSA-N
rxn:5:194949:228009:229100,Cc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)c1F,BOANJNVHHHKDMN-UHFFFAOYSA-N
rxn:5:194936:229338:228272,C#Cc1ncc(-c2ccns2)cc1-c1ccc(C)c(OC)c1F,HGXUMIPYJOKFQE-UHFFFAOYSA-N
rxn:5:194947:229073:228825,COc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(C)cc1F,OEJOGGCPBRSQCG-UHFFFAOYSA-N
rxn:5:191236:228046:228792,CSc1ccc(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)cc1F,BXWXHIKFMQIXRF-UHFFFAOYSA-N
rxn:5:194936:228662:227780,C#Cc1ncc(-c2cc3cnccc3s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,HNTAXZNRHPYYIQ-UHFFFAOYSA-N
rxn:5:180878:228009:229100,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1ccc(C2CC2)c(F)c1,HESWQHPYZUXFBQ-UHFFFAOYSA-N
rxn:5:194936:228354:227780,C#Cc1ncc(-c2ccc(-n3ccnc3)s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,AMKMEHOLHCNYGF-UHFFFAOYSA-N
rxn:5:194936:223413:228577,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1cncc(C#CC)c1,ADLPZSGEHZBIHT-UHFFFAOYSA-N
rxn:5:180883:228319:229031,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)cc1F,PFQJLONIOKTPGN-UHFFFAOYSA-N
rxn:5:194936:223469:228343,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(C)c(C(=O)OC)s1,PIPGWYIKRZZQSN-UHFFFAOYSA-N
rxn:5:194947:229100:228641,Cc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1C,MJRRRMCEKWHPBR-UHFFFAOYSA-N
rxn:5:194949:228009:229114,Cc1cc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)c(F)cn1,QSSJEWHAHWRTHD-UHFFFAOYSA-N
rxn:5:194936:223465:227443,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cncc(-c2ccsc2)c1,UPHOTZDBFGYTGH-UHFFFAOYSA-N
rxn:5:194936:229234:228473,C#Cc1ncc(-c2ccc(SC)s2)cc1-c1cc([N+](=O)[O-])ccc1F,MBWKUFUICONVNI-UHFFFAOYSA-N
rxn:5:194936:223341:228354,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(-n2ccnc2)s1,IZNIKOWFZLXDMI-UHFFFAOYSA-N
rxn:5:180883:228319:228824,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)cc(C)cc1F,KLNAFZBTMYPUCC-UHFFFAOYSA-N
rxn:5:194936:228312:229191,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1c(F)ccnc1F,LRPJWUIJFFYVKE-UHFFFAOYSA-N
rxn:5:194949:228825:229021,Cc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2C)cc1F,ZXISJTJDAWGRMZ-UHFFFAOYSA-N
rxn:5:181072:228046:228419,CSc1cc(F)c(-c2c(SC)cccc2-c2ccnc3c2ccn3C)cc1F,STSPNBIFRLCMRA-UHFFFAOYSA-N
rxn:5:194936:229058:228925,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cc(SC)cnc1F,BSORYNSJIRJRGG-UHFFFAOYSA-N
rxn:5:194936:229233:227780,C#Cc1ncc(-c2ccc(OC)s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,SVYQREQWISKXMC-UHFFFAOYSA-N
rxn:5:194936:223464:228342,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(OC(F)F)c1,IVJLDUAOWRREJO-UHFFFAOYSA-N
rxn:5:194949:228825:228914,COc1c(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)ccnc1F,UXWVEHYSUJNCLA-UHFFFAOYSA-N
rxn:5:180883:228764:228430,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1c(F)cc(SC)cc1F,WZKOMFJQKDVIPT-UHFFFAOYSA-N
rxn:5:180878:229234:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)s1,OWINEPMXUOPGFD-UHFFFAOYSA-N
rxn:5:194936:228052:228375,C#Cc1ncc(-c2ccc3nnccc3c2)cc1-c1c(F)ccc(C#N)c1F,RGSMWEKYBYLEHU-UHFFFAOYSA-N
rxn:5:194936:223375:227649,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1ccnc(-c2nccs2)c1,YCXSIASICRZPLU-UHFFFAOYSA-N
rxn:5:194936:223321:227546,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1cccc(C(=O)OC)c1F,DUYGFKQOPFQZIF-UHFFFAOYSA-N
rxn:5:182506:228764:228419,COc1nccc(-c2cccc(C)c2-c2cc(F)c(SC)cc2F)c1C,OQUBAWRDXSJKRD-UHFFFAOYSA-N
rxn:5:194936:228657:228375,C#Cc1ncc(-c2cccn3nccc23)cc1-c1c(F)ccc(C#N)c1F,JLKXIOLVGNGUAF-UHFFFAOYSA-N
rxn:5:194936:223426:228475,C#Cc1ncc(-c2cccc(/C=N/O)c2)cc1-c1cccc([N+](=O)[O-])c1F,LHJCLZQTPVTSPV-FOKLQQMPSA-N
rxn:5:194936:223466:228868,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(C(=O)OC)s1,XONSQEWNECDGJP-UHFFFAOYSA-N
rxn:5:194936:223321:229263,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1cnccc1F,JZNWDESJCNDBCU-UHFFFAOYSA-N
rxn:5:181285:228046:229050,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1cc2sccc2s1,SUBWXQBHENOTAN-UHFFFAOYSA-N
rxn:5:194947:223133:227980,N#Cc1cccc(-c2ccccc2N2CCNCC2)c1-c1ccc(C2CC2)cc1F,WTRRLGIRHQAMMM-UHFFFAOYSA-N
rxn:5:182646:228319:227980,COc1nccc(-c2ccc3occc3c2-c2ccc(C3CC3)cc2F)c1OC,BGMVPZAOUVFCBW-UHFFFAOYSA-N
rxn:5:182646:228319:228532,COc1nccc(-c2ccc3occc3c2-c2ccc3sccc3c2)c1OC,SMICQKXWOZFGPX-UHFFFAOYSA-N
rxn:5:182646:228319:229037,COc1nccc(-c2ccc3occc3c2-c2ccc(C)c(F)c2)c1OC,XVFTVTZTJCALSQ-UHFFFAOYSA-N
rxn:5:194936:223466:228698,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(C(=O)CC)s1,SISYEDRZSASYLA-UHFFFAOYSA-N
rxn:5:194936:223245:229255,C#Cc1ncc(-c2ccc3[nH]ncc3c2OC)cc1-c1ccncc1F,UJYSLNDYWSZGMV-UHFFFAOYSA-N
rxn:5:181285:228046:229234,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)s1,KFRNPQZBXPQBDH-UHFFFAOYSA-N
rxn:5:181285:228046:228430,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)cc(SC)cc1F,WTQROKXAIXCFHZ-UHFFFAOYSA-N
rxn:5:194936:223464:227770,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cnc(OC)c([N+](=O)[O-])c1,XBEWLCNWWNJKAX-UHFFFAOYSA-N
rxn:5:194936:223320:228649,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(C)cc(C)cc1F,BLWLBTTWZKQWFK-UHFFFAOYSA-N
rxn:5:194936:223464:227650,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(-c2cncs2)c1,UKNIIEDYXAJCHX-UHFFFAOYSA-N
rxn:5:194936:223462:226326,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1cccc(C2(C#N)CC2)c1F,RODLLKSMYXDCOC-UHFFFAOYSA-N
rxn:5:194936:223373:227442,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cncc(-c2ccoc2)c1,LTSSAERFKHELAA-UHFFFAOYSA-N
rxn:5:194936:223458:227442,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1cncc(-c2ccoc2)c1,JMBHVAOKIUFLJY-UHFFFAOYSA-N
rxn:5:194936:229234:228922,C#Cc1ncc(-c2ccc(SC)s2)cc1-c1c(OC)ccnc1F,KMPPHZUBYAYONH-UHFFFAOYSA-N
rxn:5:194936:223464:226387,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(-c2ccncc2)c1,FZFLDORTWCMRGQ-UHFFFAOYSA-N
rxn:5:194936:223373:227648,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccnc(-c2cncs2)c1,MIFKHYLTGQJWGY-UHFFFAOYSA-N
rxn:5:194936:223458:227443,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1cncc(-c2ccsc2)c1,HNLUZCFHWZPTLA-UHFFFAOYSA-N
rxn:5:194936:228711:229308,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(C)no1,NIMKMZRVEJVBFF-UHFFFAOYSA-N
rxn:5:194936:229270:225866,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cncc(-n2ccccc2=O)c1,ZDXPPKZYYGADGJ-UHFFFAOYSA-N
rxn:5:194936:223373:227650,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cncc(-c2cncs2)c1,RRQHEUHMWDATCZ-UHFFFAOYSA-N
rxn:5:194936:223238:227442,C#Cc1ncc(-c2cccc(-c3cn[nH]c3)c2)cc1-c1cncc(-c2ccoc2)c1,ZNHKNEJYBGVTRC-UHFFFAOYSA-N
rxn:5:194936:223341:227442,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cncc(-c2ccoc2)c1,ULMJQWOEWPJOHV-UHFFFAOYSA-N
rxn:5:194936:223331:227392,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cncc(-n2cccc2)c1,PHYWBIUPKTVGAP-UHFFFAOYSA-N
rxn:5:194936:223404:227653,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2cscn2)c1,YYHUOMKDBXFOID-UHFFFAOYSA-N
rxn:5:194936:223338:227648,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1ccnc(-c2cncs2)c1,MFMQPVYIPZSCBP-UHFFFAOYSA-N
rxn:5:194936:223468:227428,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(-c2ccco2)c1,BINBAHZTVKIREQ-UHFFFAOYSA-N
rxn:5:194936:223338:227653,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1cncc(-c2cscn2)c1,YCBGZLRMGCGHBX-UHFFFAOYSA-N
rxn:5:194936:223338:227650,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1cncc(-c2cncs2)c1,URVSJFBZXURQCR-UHFFFAOYSA-N
rxn:5:180878:223335:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1c(F)ccc2[nH]ccc12,WIIJIQJEMOFCCV-UHFFFAOYSA-N
rxn:5:194936:223341:227759,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)cc(F)c(OC)c1F,IEKSGDMCPVWFRD-UHFFFAOYSA-N
rxn:5:194936:223404:228980,C#Cc1cccc(-c2cc(-c3cccc4[nH]ncc34)cnc2C#C)c1,BFCOUFLRCUHUPE-UHFFFAOYSA-N
rxn:5:181432:228009:229063,N#Cc1cnccc1-c1cccc(C2CC2)c1-c1ccc(C2CC2)c(F)c1,XVONUJUJPQDMFH-UHFFFAOYSA-N
rxn:5:181432:228419:228764,COc1nccc(-c2cccc(C3CC3)c2-c2cc(F)c(SC)cc2F)c1C,GPHAHLVMZLFWOD-UHFFFAOYSA-N
rxn:5:194936:228351:227780,C#Cc1ncc(-c2cc(-n3ccnc3)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,KJXLLJGCELSAIY-UHFFFAOYSA-N
rxn:5:180883:228319:228530,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc2c(c1)OCC2,JJMYTARJRIKWDT-UHFFFAOYSA-N
rxn:5:182646:228319:228791,COc1nccc(-c2ccc3occc3c2-c2ccc(SC)cc2F)c1OC,BCGHDJPDNHEFCF-UHFFFAOYSA-N
rxn:5:194936:223373:228673,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc2nscc12,DXEWBDIJXCMAAW-UHFFFAOYSA-N
rxn:5:178993:228319:228419,CCOc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)cc1F,NQSFOFLXAHCKOB-UHFFFAOYSA-N
rxn:5:180878:228406:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)ccc(OC)c1F,PGKKDGVPHOQLJZ-UHFFFAOYSA-N
rxn:5:194936:223464:223002,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(C2CCNCC2)cc1F,AMEGDEUAYJHZSI-UHFFFAOYSA-N
rxn:5:194936:228711:229183,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(F)ncc1F,RWRQXSWQRGOFIQ-UHFFFAOYSA-N
rxn:5:180878:228613:229100,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1ccc(CC)c(F)c1,CSEDLIMCVHICPL-UHFFFAOYSA-N
rxn:5:180883:229100:227980,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1ccc(C2CC2)cc1F,KTVWFBWOBQAQDP-UHFFFAOYSA-N
rxn:5:194936:229338:227669,C#Cc1ncc(-c2ccns2)cc1-c1cc(C)c(F)c(OC)c1F,IDVABXVCISVYIM-UHFFFAOYSA-N
rxn:5:194936:229161:228375,C#Cc1ncc(-c2cncnc2OC)cc1-c1c(F)ccc(C#N)c1F,CLUQXQWJOASMLG-UHFFFAOYSA-N
rxn:5:194936:228351:228883,C#Cc1ncc(-c2cc(-n3ccnc3)cs2)cc1-c1cc(C#N)cnc1F,DFNNFVIETQWTLH-UHFFFAOYSA-N
rxn:5:194936:228711:229331,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cccs1,QCLRUYFOZBHXSM-UHFFFAOYSA-N
rxn:5:194936:223315:229255,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1ccncc1F,PYAWZQNNQFHSIA-UHFFFAOYSA-N
rxn:5:191236:228046:228791,CSc1ccc(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,HSPYRYHGQOAHRU-UHFFFAOYSA-N
rxn:5:194936:229230:228473,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1cc([N+](=O)[O-])ccc1F,NYDPYOXAXSSQGK-UHFFFAOYSA-N
rxn:5:194936:228859:228473,C#Cc1ncc(-c2cccc3nsnc23)cc1-c1cc([N+](=O)[O-])ccc1F,SCCIYYMVWUEJNJ-UHFFFAOYSA-N
rxn:5:194936:228657:228732,C#Cc1ncc(-c2cccn3nccc23)cc1-c1cccc(C#N)c1F,CKKITBVQZZMBKZ-UHFFFAOYSA-N
rxn:5:198417:223331:225987,O=S1(=O)CCCN1c1ccc(-c2ccnc3cc(-c4cc(F)c5[nH]ccc5c4)sc23)cc1,KIDMIHPROJZBGM-UHFFFAOYSA-N
rxn:5:194949:227980:228485,N#Cc1cccc(-c2ccncc2C(F)(F)F)c1-c1ccc(C2CC2)cc1F,FHAHSUFOWXYYIF-UHFFFAOYSA-N
rxn:5:194936:229227:228923,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1c(SC)ccnc1F,HZEFXDJGXGIAFQ-UHFFFAOYSA-N
rxn:5:194936:228131:229177,C#Cc1ncc(-c2cc(F)cc(CC#N)c2)cc1-c1c(F)cncc1F,GRUMTNCALRMVSY-UHFFFAOYSA-N
rxn:5:194936:229338:226764,C#Cc1ncc(-c2ccns2)cc1-c1ccc(F)c(C(=O)OC)c1F,BZMDNMFHIWDZJG-UHFFFAOYSA-N
rxn:5:194936:223375:228577,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cncc(C#CC)c1,WGMOHDQFSPDOTF-UHFFFAOYSA-N
rxn:5:194936:229063:227795,C#Cc1ncc(-c2ccncc2C#N)cc1-c1ccc(F)c([N+](=O)[O-])c1F,IPTMZGUXEZCYJT-UHFFFAOYSA-N
rxn:5:194936:223467:228343,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cc(C)c(C(=O)OC)s1,NVAITNKNHZLUAA-UHFFFAOYSA-N
rxn:5:194936:223464:228893,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc([N+](=O)[O-])c1,GCTANNFPZCYERN-UHFFFAOYSA-N
rxn:5:194936:223464:227713,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(F)ccc1OC(F)F,VMPDLZIQRNBQTL-UHFFFAOYSA-N
rxn:5:194936:223464:225929,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(S(=O)(=O)N(C)C)c(C)c1,BHVSEBMHUURBJQ-UHFFFAOYSA-N
rxn:5:194936:223464:227779,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc([N+](=O)[O-])cc(F)c1F,YCPLSKZRFUDANQ-UHFFFAOYSA-N
rxn:5:180883:228319:228829,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(C)c(F)c1,VHZHSTGMHPXXEF-UHFFFAOYSA-N
rxn:5:180883:228319:228403,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(F)c(OC)c1F,KZABDJDJMDOGRC-UHFFFAOYSA-N
rxn:5:194949:228792:229207,CSc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2)cc1F,ICYIYARTBPCXGA-UHFFFAOYSA-N
rxn:5:180883:228764:227832,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc(C2CC2)cc1C,CAMNDWHFNXBLOY-UHFFFAOYSA-N
rxn:5:194936:223468:227414,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2ccncc2)s1,RHBRYHNOUGABNJ-UHFFFAOYSA-N
rxn:5:194936:229298:228475,C#Cc1ncc(-c2cnccn2)cc1-c1cccc([N+](=O)[O-])c1F,DSNLSTVMTNWSQS-UHFFFAOYSA-N
rxn:5:180878:228396:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)cc(OC)cc1F,FWJSDRSMFCJUTO-UHFFFAOYSA-N
rxn:5:194936:229310:227759,C#Cc1ncc(-c2csc(C)n2)cc1-c1c(F)cc(F)c(OC)c1F,BKLBRNFRBCYSEM-UHFFFAOYSA-N
rxn:5:181285:228913:228419,CCc1cccc(-c2ccnc(OC)c2F)c1-c1cc(F)c(SC)cc1F,RIRAKKKCSIIVRQ-UHFFFAOYSA-N
rxn:5:180878:228437:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C(F)F)cc1F,MCQZXIIJWKYTNI-UHFFFAOYSA-N
rxn:5:198420:228129:227100,COc1cc(C#N)ccc1-c1cnc2ccsc2c1-c1c(C)cc(C2CC2)cc1F,GVYVPPCTVGTZAI-UHFFFAOYSA-N
rxn:5:180878:228530:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc2c(c1)OCC2,FCRCVMFSARQCLD-UHFFFAOYSA-N
rxn:5:180883:227759:228419,C#Cc1cccc(-c2c(F)cc(F)c(OC)c2F)c1-c1cc(F)c(SC)cc1F,CMMYRWJTZBJYNI-UHFFFAOYSA-N
rxn:5:194936:228671:228475,C#Cc1ncc(-c2cccc3oncc23)cc1-c1cccc([N+](=O)[O-])c1F,ZRORCVNFIGAARQ-UHFFFAOYSA-N
rxn:5:180878:229199:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C)cc1,RHMHCOQTGWVPLL-UHFFFAOYSA-N
rxn:5:194936:228507:227780,C#Cc1ncc(-c2cccc(CCC)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,WOPMRNZHVGJMKG-UHFFFAOYSA-N
rxn:5:181285:229073:228419,CCc1cccc(-c2ccncc2OC)c1-c1cc(F)c(SC)cc1F,HSDGPQAWNSBMFU-UHFFFAOYSA-N
rxn:3:59937:32201:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)ccc1C,MXWRVBGIHZOFBT-UHFFFAOYSA-N
rxn:3:54545:1305:81565,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,KXYKCUYCBALPTK-UHFFFAOYSA-N
rxn:3:54545:6387:81565,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,XOIUAOTWIZJHPF-UHFFFAOYSA-N
rxn:3:59937:7692:103193,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(SC)c6)CC45)nn3)ncnc2s1,NOBIQBOONSQGSN-UHFFFAOYSA-N
rxn:3:59937:6149:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC)nn4)C2C3)cc1CC,JFIDRXCTLIACDO-UHFFFAOYSA-N
rxn:3:59937:6384:88863,O=C(Nc1cc(=O)c2ccccc2s1)C12CCC(n3cc(-c4ncnc5sccc45)nn3)C1C2,BJZFPIFZPIOWQH-UHFFFAOYSA-N
rxn:3:59969:7692:103193,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C)c(SC)c6)C[C@@H]45)nn3)ncnc2s1,FGNWAJZCTNDOAP-PDOGEWKWSA-N
rxn:3:59937:413:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)ccc1C,ZDLPPYWYFVYDFI-UHFFFAOYSA-N
rxn:3:59937:413:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)cc1SC,ZAUSVIJXIXMAHD-UHFFFAOYSA-N
rxn:3:59937:27782:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(C)cc56)nn4)C2C3)ccc1C,JOHPTKAXSSIWPI-UHFFFAOYSA-N
rxn:3:59969:7692:84545,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(CC)c(CC)c6)C[C@@H]45)nn3)ncnc2s1,SBPSONBGMYIMRR-HXAGEGRHSA-N
rxn:3:59937:31525:103193,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc(C)c(SC)c4)CC23)nn1,BTMUEGQJMKCRHE-UHFFFAOYSA-N
rxn:3:59937:6149:102514,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(OC)c(SC)c5)CC34)nn2)cnn1C,YDGGISHKVFPIML-UHFFFAOYSA-N
rxn:3:59937:30489:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)ccc1C,UBQKZCGFNJTEMZ-UHFFFAOYSA-N
rxn:3:59937:30489:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1CC,SZKSEDWIRRLOAU-UHFFFAOYSA-N
rxn:3:59937:30489:123146,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)ccc1OC,ZITRBQZSQOBOGT-UHFFFAOYSA-N
rxn:3:59937:6384:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6sccc56)nn4)C2C3)cc1C(C)C,SJUSBCPJZWFXLY-UHFFFAOYSA-N
rxn:3:52876:30489:86939,Cc1cc(C2CC2CCn2cc(-c3cnn(C)c3C3CC3)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,AMEBBHABOKWYLC-UHFFFAOYSA-N
rxn:3:52876:31441:140179,Cc1cc(C2CC2CCn2cc(-c3cccc4nsnc34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,JEDJTGFJIZLZDL-UHFFFAOYSA-N
rxn:3:59937:30489:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1C1CC1,USIRIERSBSMICW-UHFFFAOYSA-N
rxn:3:54545:411:67656,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NC4CC(C)(C)SC(C)(C)C4)c(C)c3)C2(F)F)nn1,SJKNMIRWVDXLKU-UHFFFAOYSA-N
rxn:3:59937:32201:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)cc1C1CC1,MMOOBCPXKOVLGS-UHFFFAOYSA-N
rxn:3:59937:411:100526,Cc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc(C)c(C5CC5)c4)CC23)nn1,GRXBYVSFZPWANL-UHFFFAOYSA-N
rxn:3:59969:39372:138803,Cc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)c(C)s5)nn4)[C@@H]2C3)cc1C(C)C,SSSAJIXUASRYDV-LEEZEASISA-N
rxn:3:54545:39010:92200,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC(C)(C)C(C)C5)c(C)c4)C3(F)F)nn2)n1,WXBQJPYWMSMKIC-UHFFFAOYSA-N
rxn:3:54200:1305:74679,Cc1cc(-c2cn(CCC3C(c4ccnc(C(=O)NCCCC(C)(C)C(C)(C)C)c4)C3(F)F)nn2)sn1,QFGOZQLFDICRBK-UHFFFAOYSA-N
rxn:3:54545:5439:124659,CCOC(C(C)NC(=O)c1ncc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cc1C)C(C)(C)C,UTQIJWNJIAAGLZ-UHFFFAOYSA-N
rxn:3:59937:14045:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1C1CC1,URVACHXZPGGATB-UHFFFAOYSA-N
rxn:3:59937:6148:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C(C)C)nn4)C2C3)cc1C1CC1,RFWCVSTWEOSXHQ-UHFFFAOYSA-N
rxn:3:59937:32201:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)ccc1C1CC1,ZDPSVVMQSLWDCC-UHFFFAOYSA-N
rxn:3:54545:411:93764,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NC4CC(C)(C)C(C)(C)C4)c(C)c3)C2(F)F)nn1,FXGSDDMIAMZILV-UHFFFAOYSA-N
rxn:3:59937:30489:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)ccc1C1CC1,LWQJMGFGHZYGBI-UHFFFAOYSA-N
rxn:3:59937:16924:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC5CC5)nn4)C2C3)cc1C1CC1,HOTDAQWRVBJHCG-UHFFFAOYSA-N
rxn:3:59937:7147:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc6c5cnn6C(C)(C)C)nn4)C2C3)cc1C1CC1,RIUJANFCOKDPCP-UHFFFAOYSA-N
rxn:3:59937:16841:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C6CC6)c5C5CC5)nn4)C2C3)cc1C1CC1,SVLOVFIIOPSARA-UHFFFAOYSA-N
rxn:3:54545:38699:86939,Cc1cc(C2C(CCn3cc(-c4cccc(CC#N)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,YZYZWSVYHPTCBH-UHFFFAOYSA-N
rxn:3:59937:2974:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cn(C)c6ncccc56)nn4)C2C3)ccc1C1CC1,PFGBPWGBTFUTHG-UHFFFAOYSA-N
rxn:3:59937:2974:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cn(C)c6ncccc56)nn4)C2C3)cc1C1CC1,QEGQOZBUPHMSMM-UHFFFAOYSA-N
rxn:3:54545:411:121407,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCCC(C)(C)C(C)C)c(C)c3)C2(F)F)nn1,BRQXRCHPZBDGLS-UHFFFAOYSA-N
rxn:3:59937:31525:137772,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc(C5CC5)c(C)c4)CC23)nn1,KVSMRXSXURYIFW-UHFFFAOYSA-N
rxn:3:52876:38811:140179,Cc1cc(C2CC2CCn2cc(-c3c(C)nc4cccnn34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,WXXWASSNKLMNBE-UHFFFAOYSA-N
rxn:3:54545:2530:67547,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,KYLDYMQXJKQADD-UHFFFAOYSA-N
rxn:3:54545:7401:140179,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,BIFXZRSYCHYUDE-UHFFFAOYSA-N
rxn:3:61918:1305:66069,CSCC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2cc(C)ns2)nn1,QFEACLGPLBGYKR-LBAUFKAWSA-N
rxn:3:61930:39443:105737,CSCC[C@H](C(=O)NC1CCCCCCC1(F)F)n1cc(-c2ccns2)nn1,ALBAVFZDWKJEGA-IURRXHLWSA-N
rxn:3:59937:7654:120535,Cc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)ccc1C(C)C,HPQOBSNCMBZZFJ-UHFFFAOYSA-N
rxn:3:52876:1305:75023,CCCCC1(NC(=O)c2ncc(C3CC3CCn3cc(-c4cc(C)ns4)nn3)cc2C)CC1,CKOPLQVVTOVFOY-UHFFFAOYSA-N
rxn:3:59937:7694:100526,Cc1cnc(C)c(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C6CC6)c5)CC34)nn2)n1,SDUKSJNQVUEZFD-UHFFFAOYSA-N
rxn:3:54545:39693:140179,Cc1cc(C2C(CCn3cc(-c4ncccn4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,IZZMJOKSGQPPCX-UHFFFAOYSA-N
rxn:3:54545:391:140179,Cc1cc(C2C(CCn3cc(-c4cc(C)c5nccn5c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,IXPXCJSONRPUDX-UHFFFAOYSA-N
rxn:3:54545:2875:79523,Cc1cc(C2C(CCn3cc(-c4cnccc4C(F)(F)F)nn3)C2(F)F)cnc1C(=O)NC12CCC(C(C)C)(CC1)CC2,HIKCEOQTDUBFNV-UHFFFAOYSA-N
rxn:3:54545:7694:85341,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,JXGZMCFGGSWFHJ-UHFFFAOYSA-N
rxn:3:54545:2946:140179,CCn1cncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,DSLMJWBEADTNGI-UHFFFAOYSA-N
rxn:3:54545:394:140179,Cc1cc2nccn2cc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,WANWSDCPACYLNB-UHFFFAOYSA-N
rxn:3:54545:31220:140179,Cc1cc(C2C(CCn3cc(-n4cnc5ccccc54)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,SMOHVPKDEPCGPE-UHFFFAOYSA-N
rxn:3:54545:1305:133399,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CC(C)(C)CC5C)c(C)c4)C3(F)F)nn2)sn1,IHTVVEFARFLHQK-UHFFFAOYSA-N
rxn:3:54545:17988:86939,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C4CC4)CSC5)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,ZYKVOEVCYPIUSA-UHFFFAOYSA-N
rxn:3:54545:1305:113182,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCCC5CC6CCC5C6)c(C)c4)C3(F)F)nn2)sn1,ADEAPNGXBVMMDN-UHFFFAOYSA-N
rxn:3:59937:6378:103643,CCc1cc(-c2cn(C3CCC4(C(=O)Nc5ccc(CC)c(C)c5)CC34)nn2)ncn1,IARDHGNEHXFDAS-UHFFFAOYSA-N
rxn:3:54545:1305:68606,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)CCC5C(C)C)c(C)c4)C3(F)F)nn2)sn1,XPWXMMALHBJUII-UHFFFAOYSA-N
rxn:3:61918:39372:73117,CSCC[C@@H](C(=O)NCC1(C)CC(F)(F)C1)n1cc(-c2cc(C)c(C)s2)nn1,AIRAELCYNDNZCF-HNNXBMFYSA-N
rxn:3:54545:31491:68379,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)N[C@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]21,CBILDOBILMRSTB-FDCZNKLHSA-N
rxn:3:54545:32379:85341,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1CC2CCC1(C)C2(C)C,VKJFNMONJUJZMB-UHFFFAOYSA-N
rxn:3:54545:17983:86939,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C)CSC5)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,GEEISTBPTMQPHU-UHFFFAOYSA-N
rxn:3:59937:5864:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)ccc1C,XDBUNCAPWVAFPO-UHFFFAOYSA-N
rxn:3:54545:6385:67547,Cc1nccc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,OGSJFSNEHHQOJA-UHFFFAOYSA-N
rxn:3:54545:1305:121480,CCC12CC3CC(C1)CC(NC(=O)c1ncc(C4C(CCn5cc(-c6cc(C)ns6)nn5)C4(F)F)cc1C)(C3)C2,WUFRZNONPBAMPZ-UHFFFAOYSA-N
rxn:3:59937:7655:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)cc1C(C)C,IYQNKWFAZLHJIH-UHFFFAOYSA-N
rxn:3:54545:32025:67547,Cc1cc(C2C(CCn3cc(-c4cccn5cnc(F)c45)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,NZQMHDPKWFWJBW-UHFFFAOYSA-N
rxn:3:50873:1305:86939,Cc1cc(-c2cn(CC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,NABQNXFGYQFDOJ-UHFFFAOYSA-N
rxn:3:59937:27782:135073,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6ccc7c(c6)CCCC7)CC45)nn3)c2c1,AHVTZBOEDXPXST-UHFFFAOYSA-N
rxn:3:54545:8658:67547,CSc1ncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1C,DAGBKEOLAAIOPU-UHFFFAOYSA-N
rxn:3:59937:2589:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5c6ccccc6nn5C)nn4)C2C3)cc1C1CC1,SCAKXEPTMLPUMS-UHFFFAOYSA-N
rxn:3:59937:411:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnccc5C)nn4)C2C3)ccc1C,KZUJSPNJGZXUPH-UHFFFAOYSA-N
rxn:3:59937:38195:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5)nn4)C2C3)ccc1C,PUSGGNNVSVRNFF-UHFFFAOYSA-N
rxn:3:55245:17983:141397,CNC(=O)c1ccc(C2CC2Cn2cc(-c3c4c(nn3C)CSC4)nn2)s1,WQDSXZWJMGEVTD-UHFFFAOYSA-N
rxn:3:59937:7654:100466,CC(C)c1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc1C(C)C,XZUINZCIHWTKAC-UHFFFAOYSA-N
rxn:3:59937:7692:68255,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(C(C)C)s6)CC45)nn3)ncnc2s1,HVZDMJOCLCLGKU-UHFFFAOYSA-N
rxn:3:54545:38195:127809,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@]56C[C@H]5CCC6(F)F)c(C)c4)C3(F)F)nn2)c1,ZLRNPHPAEOGRHA-JSBMJGEESA-N
rxn:3:59937:7655:114205,O=C(Nc1cc2c(s1)CCOC2)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,HNMOXJZMDCMFKY-UHFFFAOYSA-N
rxn:3:54545:39010:87365,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H]5C[C@@H]6CC[C@]6(C)C5)c(C)c4)C3(F)F)nn2)n1,QHAVXIJTGHIHHB-CFRDXUEQSA-N
rxn:3:59937:7401:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1C,IAICQERUTJDKHL-UHFFFAOYSA-N
rxn:3:61930:9307:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cncc(F)c2)nn1)OC,CZYKEVXEKBYZDT-CYBMUJFWSA-N
rxn:3:59937:27782:101192,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6ccc7c(c6)C(C)C(C)O7)CC45)nn3)c2c1,UPKNKNJDHBQCCB-UHFFFAOYSA-N
rxn:3:54545:39010:138288,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5C6CCCCC6C5(C)C)c(C)c4)C3(F)F)nn2)n1,XDGFKRNSYYTOGI-UHFFFAOYSA-N
rxn:3:54545:38195:100024,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC56CC(F)(F)C6)c(C)c4)C3(F)F)nn2)c1,ZEAOYCUHOUJRGW-UHFFFAOYSA-N
rxn:3:52876:39010:120650,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@H]4CC(C)(C)CC4(C)C)c(C)c3)nn2)n1,LRJKQLZKZOGIPK-HQOBLLPJSA-N
rxn:3:52876:39010:85341,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC5CCC4(C)C5(C)C)c(C)c3)nn2)n1,GSRNTCXMJOWRTI-UHFFFAOYSA-N
rxn:3:56329:1305:74679,Cc1cc(-c2cn(CC3CC3c3cnc(C(=O)NCCCC(C)(C)C(C)(C)C)c(C)c3)nn2)sn1,JRNHWERYZMSNCY-UHFFFAOYSA-N
rxn:3:52876:413:140179,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3C)nn2)cnc1C(=O)NCC(C)C(C)(C)C,SCFVCFFFRFMHPT-UHFFFAOYSA-N
rxn:3:59969:27782:138803,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C)c(C(C)C)c6)C[C@@H]45)nn3)c2c1,RVHKTDLEWLNCJH-WBWMCNGVSA-N
rxn:3:59969:27782:166472,Cc1ccc2ncnc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc7oc(=O)cc(C)c7c6)C[C@@H]45)nn3)c2c1,HUUUBXCTKFXBEO-JQXZYWDBSA-N
rxn:3:54545:32379:67547,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,UXGXVRICHFIKHG-UHFFFAOYSA-N
rxn:3:54545:30453:67547,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,FOEOYCAVKMHMRZ-UHFFFAOYSA-N
rxn:3:54615:38328:140179,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)C(C)(C)C,ODXRPQJHJKGNEF-UHFFFAOYSA-N
rxn:3:54545:37814:67547,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,YZQUQNGQJSXWJM-UHFFFAOYSA-N
rxn:3:52876:39010:68309,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCCCC(F)(C4)C5)c(C)c3)nn2)n1,GCWXYYZNQVKJIB-UHFFFAOYSA-N
rxn:3:54545:411:133649,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NOC4CCC(F)(F)C4)c(C)c3)C2(F)F)nn1,DNFKOFXRHGACMF-UHFFFAOYSA-N
rxn:3:61918:6387:125606,CSCC[C@@H](C(=O)NC1(CSC)CC1)n1cc(-c2nc(C)ns2)nn1,BGIUPMBXLFZEBH-LBPRGKRZSA-N
rxn:3:54545:39010:131552,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(CC5(F)F)C6)c(C)c4)C3(F)F)nn2)n1,XNEZGEZMIVCEJV-UHFFFAOYSA-N
rxn:3:54545:16924:140179,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4CC4CC4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,JPGIWNDEAHLYRX-UHFFFAOYSA-N
rxn:3:54615:37814:140179,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)C(C)(C)C,CSZLZNNRBUQTJE-UHFFFAOYSA-N
rxn:3:52876:1305:77097,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@@H](C4CCC4)C4CC4)c(C)c3)nn2)sn1,PSGZLYCUTXNQTR-AJPKXHFHSA-N
rxn:3:54545:7399:140179,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,BUJHXLBRUZKZPM-UHFFFAOYSA-N
rxn:3:52876:1305:92120,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@@H](C)C4(C)CCCC4)c(C)c3)nn2)sn1,JSTINJWNOAQCKF-JSOIOWGOSA-N
rxn:3:54545:411:68373,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC4(C)CSC4)c(C)c3)C2(F)F)nn1,NRFAJLYFWHKWQO-UHFFFAOYSA-N
rxn:3:52876:39010:72859,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C(C)(F)F)CC4)c(C)c3)nn2)n1,KURNXHZAZWPFPF-UHFFFAOYSA-N
rxn:3:54545:32254:86939,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,KBNYLYULFCKPSY-UHFFFAOYSA-N
rxn:3:52876:442:140179,Cc1cc(C2CC2CCn2cc(-c3ccnc4ccc(F)cc34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,ZVAKQVNISSLEHP-UHFFFAOYSA-N
rxn:3:52876:1305:132134,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(CC(C)(C)C)c4ccsc4)c(C)c3)nn2)sn1,PVYKWRUNPUJAPI-UHFFFAOYSA-N
rxn:3:59937:5864:111238,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)NC6CCC7(CC6)CSC7)CC45)nn3)cc12,UMFVZLDMWMQDRQ-UHFFFAOYSA-N
rxn:3:54545:38326:67547,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)ccn1,RLZNLJGGHJHRMT-UHFFFAOYSA-N
rxn:4:211350:229009,Clc1ncc2scc(-c3cc(C4CC4)cs3)c2n1,YDBJEBZRPQDMNH-UHFFFAOYSA-N
rxn:4:199457:228904,CCOC(=O)Cc1ccc(-c2c(OC)ccnc2Cl)c(C#N)c1[N+](=O)[O-],UQSLBPWURNEAPI-UHFFFAOYSA-N
rxn:4:218476:226600,CCOc1c(F)c(C)cc(-c2cn3ncnc3c(C)c2C)c1F,HEJFJDXAPSZCAI-UHFFFAOYSA-N
rxn:4:220564:229203,CCc1ccsc1-c1n[nH]c([N+](=O)[O-])n1,WRQPUAQUZFNKCH-UHFFFAOYSA-N
rxn:4:220437:228402,COc1c(Cl)ccc(-c2cc([N+](=O)[O-])c3c(C#N)n[nH]c3c2)c1F,QLJOHFHKCZKEPS-UHFFFAOYSA-N
rxn:4:210395:227798,COc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(Cl)ncnc12,HHPUALIUOKGHPP-UHFFFAOYSA-N
rxn:4:199024:228475,Cc1cc(-c2cccc([N+](=O)[O-])c2F)c2ccncc2c1,WJRXHTFQEBJPAG-UHFFFAOYSA-N
rxn:4:180030:229157,COc1cc(-c2ccnc(C#N)n2)cc(C2OCCO2)c1F,SWCWWYBUAMQMFG-UHFFFAOYSA-N
rxn:4:195608:227583,CCOc1ccc(-c2cc(C)cc([N+](=O)[O-])c2Cl)c(Cl)c1F,GAWNFBVEXYSOOR-UHFFFAOYSA-N
rxn:4:217293:226854,COc1ccc(F)c(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1[N+](=O)[O-],ZNCFTHIBDLNFCC-UHFFFAOYSA-N
rxn:4:205265:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C#N)cc1[N+](=O)[O-],UECHUYPWUQGSBC-UHFFFAOYSA-N
rxn:4:212130:227798,Cc1n[nH]c2c(F)ccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c12,XVHMHRNTWIRAPQ-UHFFFAOYSA-N
rxn:4:188744:227845,COc1cc(-c2cccc3cnccc23)ccc1C=C[N+](=O)[O-],ZSMQPZSDIOMPAF-UHFFFAOYSA-N
rxn:4:207987:229150,N#Cc1ncc(-c2sc(Cl)nc2C#N)cn1,VRDTWRJLPWXCAS-UHFFFAOYSA-N
rxn:4:210095:224775,N#Cc1nccc2c(F)cc(-c3cnc(C(F)(F)F)c(C4CCCC4)c3)cc12,NYBQIOKHBUTESW-UHFFFAOYSA-N
rxn:4:188724:226337,COC(OC)c1cc(-c2cc(C3CC3)cc(C#N)c2Cl)cnc1F,NFEHGEYTPCCGRB-UHFFFAOYSA-N
rxn:4:205245:228564,CCc1cc(C#N)ncc1-c1ccc(C(C)CC)s1,RHBDJLLNOPWFBN-UHFFFAOYSA-N
rxn:4:179429:226337,N#Cc1cc(C2CC2)cc(-c2cccc(C(=O)C3CC3)c2F)c1Cl,XBTFPFQMFDEBGM-UHFFFAOYSA-N
rxn:4:217298:227445,N#Cc1ncc(F)c2c(-c3cnc(Cl)c(C4CCC4)c3)c[nH]c12,OODVAPDYWNOLII-UHFFFAOYSA-N
rxn:4:199338:227798,O=[N+]([O-])c1c(Cl)ccc(-c2scc3cnc4sccc4c23)c1F,XPHMXJAKNNFQAV-UHFFFAOYSA-N
rxn:4:195167:226931,Cc1ccc2ncccc2c1-c1cc(Cl)cc([N+](=O)[O-])c1F,PZJXWFQFKWHCGU-UHFFFAOYSA-N
rxn:4:217504:227780,Cc1cc(-c2c(F)ccc([N+](=O)[O-])c2F)c2c(C#N)nccn12,IQZIVNFLWPNKLO-UHFFFAOYSA-N
rxn:4:217236:226023,N#Cc1nccc2[nH]cc(-c3ccc(Cl)c(OCC(F)F)c3F)c12,LLUONKZQRNPNAM-UHFFFAOYSA-N
rxn:4:191795:223410,COc1cc(-c2c[nH]c3cnccc23)cc(F)c1[N+](=O)[O-],AZZWKUWSHZDFHZ-UHFFFAOYSA-N
rxn:4:201265:228577,CC#Cc1cncc(-c2cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c2)c1,HSGGFQHTCKNWQF-UHFFFAOYSA-N
rxn:4:188595:229116,CCOc1c(Cl)cc(-c2ccnc(C)c2Cl)cc1[N+](=O)[O-],NKMIAOXJTQRBBI-UHFFFAOYSA-N
rxn:4:192168:225011,CC(C)Oc1cc(-c2cccc(C3(C#N)CCCC3)c2F)cnc1Cl,MYBXBHGPFOQVJE-UHFFFAOYSA-N
rxn:4:207987:227176,N#Cc1nc(Cl)sc1-c1ccc2ccnc(Cl)c2c1,HBJFJZWFFSHBDE-UHFFFAOYSA-N
rxn:4:200137:227162,COC(=O)Cc1ccc(-c2cc3ccccc3nc2F)c(C#N)c1[N+](=O)[O-],DNRHDCXQDSVICG-UHFFFAOYSA-N
rxn:4:218182:229071,COc1cc(-c2cc(F)c3cnc(Cl)nn23)ccn1,XUIHGYHTTIISTG-UHFFFAOYSA-N
rxn:4:216458:225013,[N-]=[N+]=Nc1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)ccc1F,UZSVWWUOWQGHQT-UHFFFAOYSA-N
rxn:4:188523:229157,Cc1cc(C(=O)CC#N)cc(-c2ccnc(C#N)n2)c1,LQZPOWWLNXKXJQ-UHFFFAOYSA-N
rxn:4:206432:229316,Cc1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)n1,GDJHFVKISNBDOV-UHFFFAOYSA-N
rxn:4:211982:227787,Cn1cc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c2ccncc21,VQBAZQHGWHCUOA-UHFFFAOYSA-N
rxn:4:212256:223283,CNc1ccc(-c2cc(C)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],FNBXJWUGTWDDPN-UHFFFAOYSA-N
rxn:4:208307:228475,Cc1ccnc(C#N)c1-c1cccc([N+](=O)[O-])c1F,FZTRBWUMNIRPIW-UHFFFAOYSA-N
rxn:4:195704:226941,Cc1cc2c(-c3cc([N+](=O)[O-])c(F)c(C)c3F)cccc2cn1,XDKSKQDPGKGRGA-UHFFFAOYSA-N
rxn:4:201350:227178,CC(C)COc1ncc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],QKXZTZDPOZGDHA-UHFFFAOYSA-N
rxn:4:200121:227645,COC(=O)Cc1ccc(C#N)c([N+](=O)[O-])c1-c1ccc(-c2ccncn2)s1,MKYDGFXUEGEBKP-UHFFFAOYSA-N
rxn:4:198556:227323,CCC(C)c1cc(-c2cc3cc[nH]c3c(F)c2F)cnc1Cl,DOQYCKBXGHNZGM-UHFFFAOYSA-N
rxn:4:186149:229205,CCCCC(=O)c1cncc(-c2cc(CC)cs2)c1,ZJULFNAFABWMOG-UHFFFAOYSA-N
rxn:4:217275:227323,CCC(C)c1cc(-c2cc3cc[nH]c3nc2C#N)cnc1Cl,XCHSNVQKWWCZEP-UHFFFAOYSA-N
rxn:4:186063:229157,CCCOc1cc(-c2ccnc(C#N)n2)cc([N+](=O)[O-])c1,XZRZKOZLMQJVGK-UHFFFAOYSA-N
rxn:4:217275:226448,N#Cc1nc2[nH]ccc2cc1-c1cnc(Cl)c(C2CCCC2)c1,OWIJJKRAHAZIHT-UHFFFAOYSA-N
rxn:4:199127:229319,O=C1c2cncc(-c3ccc(Cl)s3)c2CCC1F,SVXQUKKMFDRRDQ-UHFFFAOYSA-N
rxn:4:217275:227324,CC(C)Cc1cc(-c2cc3cc[nH]c3nc2C#N)cnc1Cl,HFPDQCDRWURJHY-UHFFFAOYSA-N
rxn:4:198416:227645,Clc1ncc(-c2ccc(-c3ccncn3)s2)c2sccc12,WNUXOIROCPHXOX-UHFFFAOYSA-N
rxn:4:199127:229205,CCc1csc(-c2cncc3c2CCC(F)C3=O)c1,UERFSZBSSWFPFK-UHFFFAOYSA-N
rxn:4:199127:229321,O=C1c2cncc(-c3ccoc3Cl)c2CCC1F,XZDVXNADNCTIQC-UHFFFAOYSA-N
rxn:4:207305:227610,COc1cc(-c2ccn(C3CCCCO3)n2)c2ccnc(C#N)c2c1,RXHBXCSDXDAVRK-UHFFFAOYSA-N
rxn:4:194365:228014,COC(=O)C1CCc2c(cncc2-c2cccc(C3CC3)c2Cl)C1=O,HMYQVNJCPSPTIW-UHFFFAOYSA-N
rxn:4:217298:227323,CCC(C)c1cc(-c2c[nH]c3c(C#N)ncc(F)c23)cnc1Cl,HWCLANABEBBRAD-UHFFFAOYSA-N
rxn:4:215391:228629,NS(=O)(=O)c1ncc(-c2ccc(C3CCC3)s2)cc1[N+](=O)[O-],PKEMHPRCMLXOBG-UHFFFAOYSA-N
rxn:4:205365:226941,Cc1cc2c(-c3ccc(S(N)(=O)=O)c([N+](=O)[O-])c3)cccc2cn1,ICHUBTSLNAUQHD-UHFFFAOYSA-N
rxn:4:208307:228471,Cc1ccnc(C#N)c1-c1ccc(Cl)c([N+](=O)[O-])c1,VEBNOJNLRBBXFW-UHFFFAOYSA-N
rxn:4:212255:228421,COc1cc(Cl)cc(-c2ccc(C)c3cnc(Cl)nc23)c1F,WZBDJQNOVUOWMN-UHFFFAOYSA-N
rxn:4:206708:229331,O=S(=O)(c1cncc(-c2cccs2)c1)N1CCCCC1,BRPNALGLQWOLTK-UHFFFAOYSA-N
rxn:4:212036:228475,Cc1c[nH]c2ncc(-c3cccc([N+](=O)[O-])c3F)cc12,YPZPDSWIQWGFCM-UHFFFAOYSA-N
rxn:4:207974:227787,N#Cc1ncsc1-c1cc(Cl)c(F)c([N+](=O)[O-])c1,INNUOSNKBFZXSF-UHFFFAOYSA-N
rxn:4:188608:228822,CCOc1ccc(-c2c(Cl)ccc(C)c2F)c(F)c1[N+](=O)[O-],SYPFDSGKAQEKOQ-UHFFFAOYSA-N
rxn:4:205064:227793,N#Cc1nc(C(F)(F)F)ccc1-c1cc([N+](=O)[O-])c(Cl)cc1F,XOZHQDQMPLJOQB-UHFFFAOYSA-N
rxn:4:198962:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1c(C)ccc2ncccc12,JMGLWWUQFFWXBA-UHFFFAOYSA-N
rxn:4:191363:223385,N#CCc1cc(-c2cc(C=NO)ccc2Cl)c(Cl)cc1F,OZPXRJAPRAJKRH-UHFFFAOYSA-N
rxn:4:200134:229099,COC(=O)Cc1ccc(-c2c(C)ccnc2F)c([N+](=O)[O-])c1C#N,RVXLDAONSKXLAB-UHFFFAOYSA-N
rxn:4:200137:228922,COC(=O)Cc1ccc(-c2c(OC)ccnc2F)c(C#N)c1[N+](=O)[O-],KEYNWMSPJKAQRJ-UHFFFAOYSA-N
rxn:4:206432:228887,N#Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)c(Cl)cn1,VXUMXSVEJBIBCT-UHFFFAOYSA-N
rxn:4:211527:226320,N#CC1(c2ccc(F)c(-c3c[nH]c4cncc(Cl)c34)c2)CC1,LSBYYGZFQRTLHJ-UHFFFAOYSA-N
rxn:4:218167:228272,COc1c(C)ccc(-c2c[nH]c3cnc(Cl)nc23)c1F,CHRFHTDVJVQCTO-UHFFFAOYSA-N
rxn:4:191633:228143,CCCc1ncc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)cc1Cl,DQDKYNBYRUTREE-UHFFFAOYSA-N
rxn:4:217344:229319,O=[N+]([O-])c1cncc2[nH]cc(-c3ccc(Cl)s3)c12,BGRJQXMFUUCOAT-UHFFFAOYSA-N
rxn:4:218105:229011,Clc1ncc2ccc(-c3ccc(C4CC4)s3)n2n1,JBGWQPVIYSCAQF-UHFFFAOYSA-N
rxn:4:215391:228990,CCCc1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)s1,MUTPOOJQLYWNKT-UHFFFAOYSA-N
rxn:4:194365:229011,COC(=O)C1CCc2c(cncc2-c2ccc(C3CC3)s2)C1=O,CKKMYLKSPMNWSU-UHFFFAOYSA-N
rxn:4:210086:223464,N#Cc1nccc2c(Cl)cc(-c3cc[nH]c3)cc12,IIGXKZSZZVYWPO-UHFFFAOYSA-N
rxn:4:211367:227323,CCC(C)c1cc(-c2c[nH]c3ncccc23)cnc1Cl,FKMDVUHZPVALNS-UHFFFAOYSA-N
rxn:4:208447:228354,Cc1c(-c2ccc(-n3ccnc3)s2)cnc(Cl)c1[N+](=O)[O-],CRGPPXLLAIVDSD-UHFFFAOYSA-N
rxn:4:212157:227323,CCC(C)c1cc(-c2cnc(C)c3[nH]cc(F)c23)cnc1Cl,YEXSKXKYBAXHEG-UHFFFAOYSA-N
rxn:4:195165:227445,O=[N+]([O-])c1c(F)ccc(-c2cnc(Cl)c(C3CCC3)c2)c1Cl,FYXOYVYCNGCAEW-UHFFFAOYSA-N
rxn:4:210095:227899,CCC#Cc1cncc(-c2cc(F)c3ccnc(C#N)c3c2)c1,QGCNCIMJPPLXGR-UHFFFAOYSA-N
rxn:4:207974:228486,N#Cc1ncsc1-c1cc(F)cc([N+](=O)[O-])c1,POJVAJWKSSANDS-UHFFFAOYSA-N
rxn:4:206432:228240,O=S(=O)(c1cncc(-c2ccc(-c3cccs3)s2)c1Cl)N1CCCC1,BLQFTQGQPYDUGO-UHFFFAOYSA-N
rxn:4:217539:227581,CCOc1c(F)ccc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c1F,JLPOEGAYWLWAPM-UHFFFAOYSA-N
rxn:4:188721:229009,Clc1ncc(-c2cc(C3CC3)cs2)cc1OCC1CC1,ZMPDTCVLKBYEBE-UHFFFAOYSA-N
rxn:4:211944:226023,Cc1cncc2[nH]cc(-c3ccc(Cl)c(OCC(F)F)c3F)c12,XKARBHGFFURYMN-UHFFFAOYSA-N
rxn:4:217539:226554,CCCOc1cc(F)c(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)cc1F,YOWXGNXDLLIPIY-UHFFFAOYSA-N
rxn:4:217356:226600,CCOc1c(F)c(C)cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1F,GDKMFPSUIJUBIJ-UHFFFAOYSA-N
rxn:4:202879:227178,N#CCc1cc(-c2cccc3cnc(Cl)cc23)ccc1[N+](=O)[O-],ATXCVUVBICMVLJ-UHFFFAOYSA-N
rxn:4:191914:229010,CCC(=O)c1cc(-c2cc(C(C)C)cs2)cnc1F,MSXLWQIGDSGURT-UHFFFAOYSA-N
rxn:4:191914:227972,CCC(=O)c1cc(-c2cncc(C3CCC3)c2)cnc1F,DKSTXGANYOPIBT-UHFFFAOYSA-N
rxn:4:210095:228999,C#Cc1cncc(-c2cc(F)c3ccnc(C#N)c3c2)c1,AMWSJSWIIARWOR-UHFFFAOYSA-N
rxn:4:220335:228570,Cn1cc(Oc2nc(Cl)ncc2-c2cncc(C3CC3)c2)cn1,RLVGYEATUOYGPK-UHFFFAOYSA-N
rxn:4:217539:227262,CCCOc1cccc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c1Cl,REALLZFAXUZNMI-UHFFFAOYSA-N
rxn:4:189322:228207,CC(C)(C)OC(=O)c1cc(-c2cc(C3CC3)cnc2F)cnc1Cl,CQKPBQSSOYYPRV-UHFFFAOYSA-N
rxn:4:195190:227445,O=[N+]([O-])c1c(F)ccc(-c2cnc(Cl)c(C3CCC3)c2)c1F,JLMAHPBFGDFVSA-UHFFFAOYSA-N
rxn:4:204343:229157,CCOC(=O)c1cc2cc(-c3ccnc(C#N)n3)cnc2nc1Cl,APLPBZIGWYCBCA-UHFFFAOYSA-N
rxn:4:188744:227964,COc1cc(-c2cncc(C3(C)CC3)c2)ccc1C=C[N+](=O)[O-],MGOCWKDWQNNKAL-UHFFFAOYSA-N
rxn:4:195160:227793,O=[N+]([O-])c1cc(-c2cc(F)cc([N+](=O)[O-])c2Cl)c(F)cc1Cl,LYCKWKVSHFRZQM-UHFFFAOYSA-N
rxn:4:211482:226326,N#CC1(c2cccc(-c3cnc4[nH]ccc4c3Cl)c2F)CC1,LJOXUQWXZMRERN-UHFFFAOYSA-N
rxn:4:192048:229205,CCc1csc(-c2cncc(C(=O)C3CC3)c2)c1,ULSXBRIJNWDQMM-UHFFFAOYSA-N
rxn:4:199127:228562,CCC(C)c1csc(-c2cncc3c2CCC(F)C3=O)c1,WRSVNTLROXLAJJ-UHFFFAOYSA-N
rxn:4:210459:225138,Cc1cc(-c2ccn(-c3ccnc(C4CC4)c3)n2)c2ccnc(C#N)c2c1Cl,VXULTXRMLISWDO-UHFFFAOYSA-N
rxn:4:211447:226326,N#CC1(c2cccc(-c3cnc4[nH]cc(Cl)c4c3)c2F)CC1,FGELSUOMSGTOKB-UHFFFAOYSA-N
rxn:4:188595:229101,CCOc1c(Cl)cc(-c2c(C)ccnc2Cl)cc1[N+](=O)[O-],LLNVQRGRQBNAMG-UHFFFAOYSA-N
rxn:4:188033:227124,COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2F)c(C#N)o1,KAZWOFCVUMKHCM-UHFFFAOYSA-N
rxn:4:220438:226881,COc1c(F)c(F)c(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c(F)c1F,ZLIZRVZQVXSVTN-UHFFFAOYSA-N
rxn:4:179392:226340,N#Cc1cc(-c2ccc(OC3COC3)c(Cl)c2)c(Cl)c(C2CC2)c1,IAAABKAUZGSNTK-UHFFFAOYSA-N
rxn:4:188609:227176,CCOc1cc(F)c(-c2ccc3ccnc(Cl)c3c2)c([N+](=O)[O-])c1,BZVLZTOOCHHEQG-UHFFFAOYSA-N
rxn:4:198634:226043,COc1c(F)cc(Cl)c(-c2ccc3cnc(Cl)cc3c2)c1[N+](=O)[O-],HAONRYVFQKZHBE-UHFFFAOYSA-N
rxn:4:220296:229043,Cc1ccc(Cl)cc1-c1ccc(Cc2nnn[nH]2)cc1,ZHKYPQKHTNNERJ-UHFFFAOYSA-N
rxn:4:211560:226717,CCOc1ccc(-c2cc(F)cc3[nH]ncc23)cc1[N+](=O)[O-],LBIAJAFJHUPADO-UHFFFAOYSA-N
rxn:4:218387:225603,Cc1nc2c(Cl)c(-c3cccc(C4(C#N)CCC4)c3F)cnc2[nH]1,VLSDSTYJIMWUSM-UHFFFAOYSA-N
rxn:4:212428:229189,O=c1onc2n1-c1cc(-c3c(F)ccnc3Cl)ccc1OC2,ZPTKRBLGWUYSKT-UHFFFAOYSA-N
rxn:4:218105:227196,Fc1cc(-c2ccc3cnc(Cl)nn23)cc2ccncc12,JNPCTKNXJANELH-UHFFFAOYSA-N
rxn:4:201252:223336,COC(=O)c1c(C#N)ccc(-c2ccc3[nH]ccc3c2F)c1[N+](=O)[O-],JMSAMPVBAVQSAD-UHFFFAOYSA-N
rxn:4:200105:229125,CCOC(=O)c1c(C#N)cc(-c2cncc(C)c2F)cc1[N+](=O)[O-],AVSBFRJCGHCSIN-UHFFFAOYSA-N
rxn:4:221892:223149,CCOc1cc2cn[nH]c2cc1-c1c[nH]c2c(N=[N+]=[N-])nccc12,NOUNCGRGTPNJEF-UHFFFAOYSA-N
rxn:4:211157:225013,Clc1nccc(-c2cc(-c3cncs3)cc(C3CC3)c2)n1,YYKUBHIYGPLHMY-UHFFFAOYSA-N
rxn:4:185771:226340,N#Cc1cc(-c2ccc(OCCON)cc2F)c(Cl)c(C2CC2)c1,KUTCGUPREGSSEK-UHFFFAOYSA-N
rxn:4:210271:227106,Cc1cc(F)c(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)cc1C1CC1,ZYRXHIHONJWRAA-UHFFFAOYSA-N
rxn:4:210428:226513,CCc1c[nH]c2ncc(-c3cc(C#N)cc(C(=O)OC)c3)cc12,RVKDAZSKZHNBPL-UHFFFAOYSA-N
rxn:4:178767:227793,O=C(c1c(-c2cc([N+](=O)[O-])c(Cl)cc2F)ccc(Cl)c1F)C(F)F,MSXUBWOBBWEEGQ-UHFFFAOYSA-N
rxn:4:192029:227035,N#Cc1cc(-c2cncc(OC3COC3)c2)cc(C2CC2)c1,IUEPJONFUWNJJO-UHFFFAOYSA-N
rxn:4:178619:226043,C#Cc1cc(C#C)cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1,WNZMSKUIFSPKTD-UHFFFAOYSA-N
rxn:4:199031:226000,CC(=O)Oc1ccc(-c2cccc3cnc(C)cc23)cc1[N+](=O)[O-],KSVAHKPOFTVUJF-UHFFFAOYSA-N
rxn:4:188189:229190,O=[N+]([O-])c1c(OC(F)F)ccc(-c2c(Cl)ccnc2F)c1F,SFXYGLMCBJGEPX-UHFFFAOYSA-N
rxn:4:201255:229009,COC(=O)c1c(C#N)cc(-c2cc(C3CC3)cs2)cc1[N+](=O)[O-],WZJDZIPSWGGBEG-UHFFFAOYSA-N
rxn:4:200102:228922,CCOC(=O)c1c(C#N)ccc(-c2c(OC)ccnc2F)c1[N+](=O)[O-],NPTOVWSINMKVRV-UHFFFAOYSA-N
rxn:4:217356:226983,CCCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1,XBPBYLCEXQWARE-UHFFFAOYSA-N
rxn:4:191633:228373,N#Cc1c(Cl)ccc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1F,QFCTYWJCJJBHPH-UHFFFAOYSA-N
rxn:4:208455:228354,Cc1ncc(-c2ccc(-n3ccnc3)s2)c(Cl)c1[N+](=O)[O-],WOAHUFPZHAWZGI-UHFFFAOYSA-N
rxn:4:198416:227421,Clc1ncc(-c2ccc(-c3ccccn3)s2)c2sccc12,GERYCRNTFWXJBA-UHFFFAOYSA-N
rxn:4:198415:227645,Clc1ncc(-c2ccc(-c3ccncn3)s2)c2occc12,KSBGIIRMQHSTHD-UHFFFAOYSA-N
rxn:4:184508:229205,CCCCOC(=O)c1cncc(-c2cc(CC)cs2)c1,IGXGYWXSCZPXSY-UHFFFAOYSA-N
rxn:4:210459:228713,Cc1cc(-c2ccn(C(C)(C)C)n2)c2ccnc(C#N)c2c1Cl,QVUJVAIRZFOBKR-UHFFFAOYSA-N
rxn:4:218072:226326,N#CC1(c2cccc(-c3c[nH]c4ncc(Cl)nc34)c2F)CC1,CLTXGYZAOCXFCB-UHFFFAOYSA-N
rxn:4:210459:227610,Cc1cc(-c2ccn(C3CCCCO3)n2)c2ccnc(C#N)c2c1Cl,XIVWEMCLLRFDNV-UHFFFAOYSA-N
rxn:4:215391:229053,COCc1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)s1,COEUQODLRPJKLW-UHFFFAOYSA-N
rxn:4:208455:228427,COc1ccc(-c2cnc(C)c([N+](=O)[O-])c2Cl)c(F)c1Cl,SYSDXGNLPSFDJR-UHFFFAOYSA-N
rxn:4:217344:228848,Cc1cc(F)c(-c2c[nH]c3cncc([N+](=O)[O-])c23)c(Cl)c1,QJXZMIQBJQOZCF-UHFFFAOYSA-N
rxn:4:218085:227798,O=[N+]([O-])c1c(Cl)ccc(-c2n[nH]c3nccc(Cl)c23)c1F,BYHZDXGBAGTARP-UHFFFAOYSA-N
rxn:4:197521:223410,CC(=O)c1cnc2ccc(-c3c[nH]c4cnccc34)cc2c1Cl,QGVVPLWJKUCJAA-UHFFFAOYSA-N
rxn:4:198416:227636,Clc1ncc(-c2ccc(-c3cnccn3)s2)c2sccc12,RCTWNNURZCIBBK-UHFFFAOYSA-N
rxn:4:217344:228819,Cc1cc(Cl)cc(-c2c[nH]c3cncc([N+](=O)[O-])c23)c1F,JSQZDYDVTWNNKP-UHFFFAOYSA-N
rxn:4:194365:227988,COC(=O)C1CCc2c(cncc2-c2cccc(C3CC3)c2F)C1=O,ODANWTOSRCYAJZ-UHFFFAOYSA-N
rxn:4:221021:228008,Clc1cc(-c2n[nH]c3c(Cl)ncnc23)cc(C2CC2)c1,WTUHJYPJVUSOSL-UHFFFAOYSA-N
rxn:4:210009:228629,N#Cc1ncc(-c2ccc(C3CCC3)s2)c2ccccc12,LBDKGPOFBYKEPS-UHFFFAOYSA-N
rxn:4:208143:227798,O=[N+]([O-])c1cncc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1Cl,BCBFNCHNCSQMQP-UHFFFAOYSA-N
rxn:4:200163:227178,CCOc1cc(OCC)c([N+](=O)[O-])nc1-c1cccc2cnc(Cl)cc12,COAGSRICTPTENN-UHFFFAOYSA-N
rxn:4:217298:229236,COc1csc(-c2c[nH]c3c(C#N)ncc(F)c23)c1,VARYNIHMVXPACZ-UHFFFAOYSA-N
rxn:5:194936:223464:228540,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc2c1COC2,FHHVICYKALBIDF-UHFFFAOYSA-N
rxn:5:194936:223464:227428,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(-c2ccco2)c1,FUXTVUVSVKBNLY-UHFFFAOYSA-N
rxn:5:194936:223216:228732,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1cccc(C#N)c1F,GCHLKKUGSLCFKB-UHFFFAOYSA-N
rxn:5:194936:229058:229206,C#Cc1ncc(-c2cccnc2C#N)cc1-c1csc(CC)c1,VKUMVCVPYDWLSM-UHFFFAOYSA-N
rxn:5:194936:223404:228473,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc([N+](=O)[O-])ccc1F,RCZYZMWGUROYAK-UHFFFAOYSA-N
rxn:5:180878:228777:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(OC)cc1F,BRNBKWQJVYMKGE-UHFFFAOYSA-N
rxn:5:194949:228399:228046,COc1c(F)cc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1F,RMJQFFSIYJCUNS-UHFFFAOYSA-N
rxn:5:194936:223466:228577,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cncc(C#CC)c1,MAJXFXVNAUMBAP-UHFFFAOYSA-N
rxn:5:194936:228990:227780,C#Cc1ncc(-c2ccc(CCC)s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,LKAVFLAVNYHOFL-UHFFFAOYSA-N
rxn:5:194949:228574:228046,Cc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(C#N)c1,YXJYUEZGTZMDLR-UHFFFAOYSA-N
rxn:5:194936:228859:226854,C#Cc1ncc(-c2cccc3nsnc23)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],ZFBLUCHXSQMOKG-UHFFFAOYSA-N
rxn:5:191236:228319:228419,COc1nccc(-c2cccc(SC#N)c2-c2cc(F)c(SC)cc2F)c1OC,DIZTXHNRMVGOIU-UHFFFAOYSA-N
rxn:5:180883:228913:228419,C#Cc1cccc(-c2ccnc(OC)c2F)c1-c1cc(F)c(SC)cc1F,WJPYXVNWJAYKLZ-UHFFFAOYSA-N
rxn:5:194936:229313:228778,C#Cc1ncc(-c2cc(C)ns2)cc1-c1cccc(OC)c1F,AZZGYYMGIUYQOJ-UHFFFAOYSA-N
rxn:5:194936:223468:228109,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C#N)nc(CC)c1,MSBSJDRNFYIFDH-UHFFFAOYSA-N
rxn:5:194936:223316:227667,C#Cc1ncc(-c2ccc3[nH]nc(C)c3c2)cc1-c1c(F)ccc(C(C)=O)c1F,MBOUDJNFCHMDJX-UHFFFAOYSA-N
rxn:5:180883:228727:228419,C#Cc1cccc(-c2cc(C)cnc2OC)c1-c1cc(F)c(SC)cc1F,QNTNFMUBORCYRJ-UHFFFAOYSA-N
rxn:5:194936:223341:228250,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(-c2ccco2)s1,CRBXXXPWXQWLPF-UHFFFAOYSA-N
rxn:5:194936:223460:228922,C#Cc1ncc(-c2c[nH]c(C)n2)cc1-c1c(OC)ccnc1F,HMKBZVBFJRVAPP-UHFFFAOYSA-N
rxn:5:194936:222416:227650,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1cncc(-c2cncs2)c1,OEWKHCCHLZHSMD-UHFFFAOYSA-N
rxn:5:194936:223404:228994,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccccc1C#N,HITNMBFBWBXYGJ-UHFFFAOYSA-N
rxn:5:194936:223464:223426,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(/C=N/O)c1,HNXYRNDMURFMHR-UFFVCSGVSA-N
rxn:5:194936:228354:228375,C#Cc1ncc(-c2ccc(-n3ccnc3)s2)cc1-c1c(F)ccc(C#N)c1F,LKRBKCQSAZQCHH-UHFFFAOYSA-N
rxn:5:194936:229058:228892,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cc(F)nc(C#N)c1,RUXNIVUWYQYBKK-UHFFFAOYSA-N
rxn:5:194936:229226:228443,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1ccc(F)c(SC)c1F,GTZPTJPJQCBOLV-UHFFFAOYSA-N
rxn:5:180883:228684:228419,C#Cc1cccc(-c2cccnc2OCC)c1-c1cc(F)c(SC)cc1F,IVAZZMCIQYXGQV-UHFFFAOYSA-N
rxn:5:194936:228711:229137,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1c(F)cccc1F,FBFAOJUEWGCBCB-UHFFFAOYSA-N
rxn:5:194936:223468:228118,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(OC)c1C#N,CEKYKHPMYXBHLB-UHFFFAOYSA-N
rxn:5:194936:228673:228749,C#Cc1ncc(-c2cccc3nscc23)cc1-c1cc(C#N)ccc1F,ZKPRBCAQFYYBNR-UHFFFAOYSA-N
rxn:5:194936:223315:229270,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cnc(C#N)s1,QNUQBCNDADLTAF-UHFFFAOYSA-N
rxn:5:194936:228711:229177,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1c(F)cncc1F,WBGVJCMZSYSVRY-UHFFFAOYSA-N
rxn:5:194936:228662:228913,C#Cc1ncc(-c2cc3cnccc3s2)cc1-c1ccnc(OC)c1F,MPPHUGHPCVEBRO-UHFFFAOYSA-N
rxn:5:194947:227201:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3ccc(F)cc23)cc1F,XTWRPTJHZGDHQA-UHFFFAOYSA-N
rxn:5:194936:227083:229177,C#Cc1ncc(-c2cccc(-n3cccc3)c2)cc1-c1c(F)cncc1F,LYFKSTREXDOVBS-UHFFFAOYSA-N
rxn:5:194936:223316:228243,C#Cc1ncc(-c2ccc3[nH]nc(C)c3c2)cc1-c1cccc(C(C)=O)c1F,QUGBIQKXJLGLIN-UHFFFAOYSA-N
rxn:5:194936:228518:228749,C#Cc1ncc(-c2ccc(C#CC)cc2)cc1-c1cc(C#N)ccc1F,VBKFZSZMBDATPE-UHFFFAOYSA-N
rxn:5:194936:228312:226367,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1cncc(-c2cccnc2)c1,SKFXWFFENKUWBL-UHFFFAOYSA-N
rxn:5:180878:226460:228805,C#Cc1cccc(-c2cccc(SC)c2F)c1-c1ccnc2ccc(OC)nc12,IDMRUUCJSHNLIV-UHFFFAOYSA-N
rxn:5:194936:223373:227035,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cc(C#N)cc(C2CC2)c1,DRRKZQFVSUYHDM-UHFFFAOYSA-N
rxn:5:194936:223469:227107,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(C)cc(C2CC2)c1F,LEZSTUAJOOCOMC-UHFFFAOYSA-N
rxn:5:194936:228312:228888,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1cc(C#N)ncc1F,NIZUVAGUFDNDPP-UHFFFAOYSA-N
rxn:5:194936:223464:223314,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc2[nH]ncc2c1C,SUGXHIQRNVRKHM-UHFFFAOYSA-N
rxn:5:194936:229233:227779,C#Cc1ncc(-c2ccc(OC)s2)cc1-c1cc([N+](=O)[O-])cc(F)c1F,DRXMATPWMREDNA-UHFFFAOYSA-N
rxn:5:194936:223320:229041,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(C)cccc1F,MTAXIUSVNFVNEN-UHFFFAOYSA-N
rxn:5:194936:223335:227653,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1cncc(-c2cscn2)c1,YQSIBMSOSWPSTD-UHFFFAOYSA-N
rxn:5:194936:223468:227429,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(-c2cccs2)c1,RFDFOGBCMYHOHK-UHFFFAOYSA-N
rxn:5:194936:223375:227650,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cncc(-c2cncs2)c1,KJUJDNNRSNDYTP-UHFFFAOYSA-N
rxn:5:194936:223392:226387,C#Cc1ncc(-c2ccc3[nH]ccc3c2)cc1-c1cncc(-c2ccncc2)c1,YIGQXCKAWOEBEI-UHFFFAOYSA-N
rxn:5:194936:223460:227392,C#Cc1ncc(-c2c[nH]c(C)n2)cc1-c1cncc(-n2cccc2)c1,WDVKZJDZGBFWOY-UHFFFAOYSA-N
rxn:5:194936:229050:225866,C#Cc1ncc(-c2cc3sccc3s2)cc1-c1cncc(-n2ccccc2=O)c1,GHORZOLJSWORFN-UHFFFAOYSA-N
rxn:5:194936:223438:226367,C#Cc1ncc(-c2cn[nH]c2C(F)(F)F)cc1-c1cncc(-c2cccnc2)c1,GJKTVYVOACKJAJ-UHFFFAOYSA-N
rxn:5:194936:223468:227653,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(-c2cscn2)c1,HZBCIAIBULFWSS-UHFFFAOYSA-N
rxn:5:194936:228312:228768,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1cc(CC)ncc1F,YCHGLHAJAUINKR-UHFFFAOYSA-N
rxn:5:194936:223315:227104,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cccc(-c2ccsc2)c1,YXJYNSPYZIQWOV-UHFFFAOYSA-N
rxn:5:194936:228767:227442,C#Cc1ncc(-c2cc(F)nc(CC)c2)cc1-c1cncc(-c2ccoc2)c1,DCROABIYRIHSLX-UHFFFAOYSA-N
rxn:5:194936:223464:228657,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccn2nccc12,GXKIGGOHPSYDBR-UHFFFAOYSA-N
rxn:5:194949:229199:228046,Cc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1,NDZPFVJYNNKBPF-UHFFFAOYSA-N
rxn:5:194936:223216:228375,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1c(F)ccc(C#N)c1F,KDAGMTGWBGYJQI-UHFFFAOYSA-N
rxn:5:181285:228046:229237,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1csc(SC)c1,DQGZWKMUYOZJER-UHFFFAOYSA-N
rxn:5:194936:229283:228475,C#Cc1ncc(-c2ccncc2)cc1-c1cccc([N+](=O)[O-])c1F,RJWMOVISBBHZSO-UHFFFAOYSA-N
rxn:5:180883:228650:227980,C#Cc1cccc(-c2ccc3nccn3c2)c1-c1ccc(C2CC2)cc1F,MGZYKKHSUCKJJZ-UHFFFAOYSA-N
rxn:5:194936:222416:227648,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1ccnc(-c2cncs2)c1,RZRGTUZCHWMBAN-UHFFFAOYSA-N
rxn:5:180883:229224:228825,C#Cc1cccc(-c2ccnn2CC)c1-c1cc(F)c(C)cc1F,ZDIDFFKZEIDOOZ-UHFFFAOYSA-N
rxn:5:194936:223413:228883,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1cc(C#N)cnc1F,LVPCXMCAOYSSSB-UHFFFAOYSA-N
rxn:5:180883:229063:228279,C#Cc1cccc(-c2ccncc2C#N)c1-c1c(F)cc(CC)cc1F,FXWCHMCIRZEVLU-UHFFFAOYSA-N
rxn:5:194936:223338:229292,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1ccoc1C,IWUZOMJGDPITSB-UHFFFAOYSA-N
rxn:5:180883:229063:228009,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(C2CC2)c(F)c1,JMGKGLGIRRUCBE-UHFFFAOYSA-N
rxn:5:194936:223416:228883,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1cc(C#N)cnc1F,SDADGQUOJOUQIQ-UHFFFAOYSA-N
rxn:5:194947:229209:228009,Cc1cnccc1-c1cccc(C#N)c1-c1ccc(C2CC2)c(F)c1,WVZYTZXOXYRSGF-UHFFFAOYSA-N
rxn:5:194936:223462:227653,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1cncc(-c2cscn2)c1,GMWTUNFIUJYKEA-UHFFFAOYSA-N
rxn:5:194947:229063:228009,N#Cc1cnccc1-c1cccc(C#N)c1-c1ccc(C2CC2)c(F)c1,IBZPLKSTOYWNFS-UHFFFAOYSA-N
rxn:5:180883:229285:228009,C#Cc1cccc(-c2cccn2C)c1-c1ccc(C2CC2)c(F)c1,MNMICBNZZKPVBV-UHFFFAOYSA-N
rxn:5:194947:228913:228009,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)c1F,BLMCKTHEUHUCGJ-UHFFFAOYSA-N
rxn:5:180883:228913:228825,C#Cc1cccc(-c2ccnc(OC)c2F)c1-c1cc(F)c(C)cc1F,VKNNJSZGERFGJQ-UHFFFAOYSA-N
rxn:5:180883:223446:228825,C#Cc1cccc(-c2ccnc(C)c2)c1-c1cc(F)c(C)cc1F,MBMPCNKLCXZEMJ-UHFFFAOYSA-N
rxn:5:194936:229343:226764,C#Cc1ncc(-c2ccsn2)cc1-c1ccc(F)c(C(=O)OC)c1F,BFZRBKBWXCEJQW-UHFFFAOYSA-N
rxn:5:194936:223338:229284,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1cccnc1,GKRMLRCBQWIARM-UHFFFAOYSA-N
rxn:5:180883:228877:228825,C#Cc1cccc(-c2ccnn2C2CC2F)c1-c1cc(F)c(C)cc1F,DYHWDOHVBRVIMR-UHFFFAOYSA-N
rxn:5:180883:228588:228825,C#Cc1cccc(-c2ccnc(C#CC)c2)c1-c1cc(F)c(C)cc1F,SLTCUKLBAANUBU-UHFFFAOYSA-N
rxn:5:194936:229330:225866,C#Cc1ncc(-c2ccsc2)cc1-c1cncc(-n2ccccc2=O)c1,BPMXWCDAYRZIIU-UHFFFAOYSA-N
rxn:5:194936:223462:228577,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1cncc(C#CC)c1,SWZBZKQCTHLVKL-UHFFFAOYSA-N
rxn:5:180883:229063:227980,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(C2CC2)cc1F,SFJNACJGSINNLK-UHFFFAOYSA-N
rxn:5:194936:223410:228883,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cc(C#N)cnc1F,JOZHFHDWBYTYRV-UHFFFAOYSA-N
rxn:5:194936:223415:227425,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1cccc(-c2cncs2)c1,QQYWPVBUJDNSML-UHFFFAOYSA-N
rxn:5:194936:223415:227650,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1cncc(-c2cncs2)c1,XILSTIVLZWGEFD-UHFFFAOYSA-N
rxn:5:191236:228046:229031,Cc1ccc(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,CZHVSHFESMAPNN-UHFFFAOYSA-N
rxn:5:181285:228046:228825,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(C)cc1F,FORACEGYFDISSH-UHFFFAOYSA-N
rxn:5:194936:223464:227423,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(-c2cccnc2)s1,FZULUEAYPUVIEH-UHFFFAOYSA-N
rxn:5:194947:229273:228443,COc1ncsc1-c1cccc(C#N)c1-c1ccc(F)c(SC)c1F,ZVPGIPNGTKJCOU-UHFFFAOYSA-N
rxn:5:194936:227131:227780,C#Cc1ncc(-c2cccc(C3CCOC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,JFYSZKRFGLWSIP-UHFFFAOYSA-N
rxn:5:194936:226362:229177,C#Cc1ncc(-c2cccc(-c3ccn(C)n3)c2)cc1-c1c(F)cncc1F,KFKQAWCLVALNGB-UHFFFAOYSA-N
rxn:5:194936:229313:227759,C#Cc1ncc(-c2cc(C)ns2)cc1-c1c(F)cc(F)c(OC)c1F,XBMGOLGOXBDZPX-UHFFFAOYSA-N
rxn:5:194936:229058:228920,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccnc(SC)c1F,VSOXFYCSCKJTGM-UHFFFAOYSA-N
rxn:5:194936:223464:223423,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(C=NO)c1,HNXYRNDMURFMHR-UHFFFAOYSA-N
rxn:5:194936:228860:228475,C#Cc1ncc(-c2cccc3nonc23)cc1-c1cccc([N+](=O)[O-])c1F,KWJQPPXZEPTUKI-UHFFFAOYSA-N
rxn:5:194936:223466:228139,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(C#N)cc(OC)c1,LYKGDSOLYZQXLI-UHFFFAOYSA-N
rxn:5:194936:228562:227780,C#Cc1ncc(-c2cc(C(C)CC)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,WIQMWOHCUYCKAY-UHFFFAOYSA-N
rxn:5:194949:228530:228046,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc4c(c3)OCC4)ccnc21,RKXTZMALYXRCLH-UHFFFAOYSA-N
rxn:5:194947:223441:228419,CNc1ccccc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,BIVKBURDARBJDS-UHFFFAOYSA-N
rxn:5:194936:223464:228204,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C)cc(C#N)c1F,VKOYIMLKGHKMSR-UHFFFAOYSA-N
rxn:5:194936:228915:229177,C#Cc1ncc(-c2cc(OC)cnc2F)cc1-c1c(F)cncc1F,CTCUGJWEMBFSLV-UHFFFAOYSA-N
rxn:5:194949:228988:228046,Cc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cc1C,IUHRRZMPGMKZBW-UHFFFAOYSA-N
rxn:5:194936:228711:229271,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(OC)ns1,JKOWBTUJPJFISO-UHFFFAOYSA-N
rxn:5:194936:223464:228429,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)ccc(SC)c1F,XELPVBFAONYQPI-UHFFFAOYSA-N
rxn:5:194936:223410:227795,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1ccc(F)c([N+](=O)[O-])c1F,SANGXMXIHSKJJC-UHFFFAOYSA-N
rxn:5:180883:229069:228419,C#Cc1cccc(-c2cccnc2OC)c1-c1cc(F)c(SC)cc1F,AEIKDBYYIULVKP-UHFFFAOYSA-N
rxn:1:45690:23567,Nc1cc(F)ccc1C=CCCn1cc(-c2sc3c(I)cncc3c2N)nn1,DZXMHHWDETVKMW-UHFFFAOYSA-N
rxn:1:62565:31489,Clc1ccc(I)c(-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)c1,KGGOKEDNNOHZNP-UHFFFAOYSA-N
rxn:1:52404:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4ccc(F)cc4CN)nn3)cc21,TXWGEKVUNJWRPB-UHFFFAOYSA-N
rxn:1:40448:27817,NNC(=O)c1ccc(C=CCn2cc(-c3cccc4[nH]c(=O)[nH]c34)nn2)s1,NUGIILCSPFEMAM-UHFFFAOYSA-N
rxn:1:52417:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cc(CN)ccc4F)nn3)cc21,VIMLMTPDEJDHQK-UHFFFAOYSA-N
rxn:1:59239:22662,COc1cnn(-c2cncc(-c3cn(CCCCc4ccc(N)c(C)c4Cl)nn3)c2)c1I,CPSMXPULTABNMT-UHFFFAOYSA-N
rxn:1:59985:6186,OC(Cc1cn([C@@H]2CC[C@H]2I)nn1)C(F)(F)F,JXKDMGWOHLAYFQ-GCJDJSOWSA-N
rxn:1:45127:22633,NCc1cnn(-c2ccc(-c3cn(CCC#Cc4cnc5[nH]cc([N+](=O)[O-])c5c4)nn3)cc2)c1I,OEETZZCXSCUJBO-UHFFFAOYSA-N
rxn:1:44772:22633,NCc1cnn(-c2ccc(-c3cn(CCC#Cc4cnc(Cl)c([N+](=O)[O-])c4)nn3)cc2)c1I,XISIPHUAOXAXJO-UHFFFAOYSA-N
rxn:1:56929:22633,NCc1cnn(-c2ccc(-c3cn(CC4CC4c4ccc5ncc([N+](=O)[O-])c(O)c5c4)nn3)cc2)c1I,DCYGAFYIBAYAPV-UHFFFAOYSA-N
rxn:1:55769:3408,Cn1ncc(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)c1Cl,YIGJUSNHGVPQAP-UHFFFAOYSA-N
rxn:1:50325:1305,Cc1cc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)sn1,DCNWLEUNCMDMKU-UHFFFAOYSA-N
rxn:1:44884:22633,NCc1cnn(-c2ccc(-c3cn(CCC#Cc4cc([N+](=O)[O-])cnc4N)nn3)cc2)c1I,ANDBXUKNYWYMPN-UHFFFAOYSA-N
rxn:1:47136:38145,Nc1cccc(C(O)C(O)Cn2cc(-c3cc(I)ccc3Cl)nn2)c1F,MQSQBZCPDODPIY-UHFFFAOYSA-N
rxn:1:55769:38763,Cc1ncsc1-c1cn(CC2CC2c2ccc(C(=O)NN)s2)nn1,YXAFHFDRRAFRKD-UHFFFAOYSA-N
rxn:1:55769:2565,Cc1nc2sccn2c1-c1cn(CC2CC2c2ccc(C(=O)NN)s2)nn1,AHWCGVXRHWVNDG-UHFFFAOYSA-N
rxn:1:44318:23567,Nc1c(-c2cn(CCC#Cc3ccc(F)cc3CO)nn2)sc2c(I)cncc12,QXOSTODGETYDDR-UHFFFAOYSA-N
rxn:1:55769:816,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(F)cnc3N)nn2)s1,BPHBGKRUJNVKST-UHFFFAOYSA-N
rxn:1:59021:22730,O=S(=O)(c1cccc(F)c1)n1cc(-c2cncc(-n3nc(C4CC4)cc3Cl)c2)nn1,KNMYEVIWRFXVGG-UHFFFAOYSA-N
rxn:1:50325:816,NNC(=O)c1ccc(C2C(Cn3cc(-c4cc(F)cnc4N)nn3)C2(F)F)s1,PLOWRCVWZFAJPP-UHFFFAOYSA-N
rxn:1:59478:23538,Nc1c(-c2cn(CCCCc3ccc4nc[nH]c(=O)c4c3)nn2)oc2c(I)cncc12,LFBXFDHMCQRBBT-UHFFFAOYSA-N
rxn:1:53100:23567,Nc1c(-c2cn(CCC3CC3c3ccc4nc[nH]c(=O)c4c3)nn2)sc2c(I)cncc12,FRZXIYVRUWFZSV-UHFFFAOYSA-N
rxn:1:62274:22733,OCC(O)COn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,GHTJVQMOHDHBSX-UHFFFAOYSA-N
rxn:1:42559:23567,N#Cc1ccc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,PKCFFOXSCJLLIP-UHFFFAOYSA-N
rxn:1:55769:3262,Cc1nn(C)c(Cl)c1-c1cn(CC2CC2c2ccc(C(=O)NN)s2)nn1,VKFLOXIBMCPWFN-UHFFFAOYSA-N
rxn:1:60848:22861,CCCc1nn(-c2cncc(-c3cn(S(C)(=O)=O)nn3)c2)c(I)c1Cl,XVSCLLWNMPJGHF-UHFFFAOYSA-N
rxn:1:50325:31307,NNC(=O)c1ccc(C2C(Cn3cc(-c4sccc4[N+](=O)[O-])nn3)C2(F)F)s1,YPYMCFPCYCVBBX-UHFFFAOYSA-N
rxn:1:40448:32441,NNC(=O)c1ccc(C=CCn2cc(-c3cccn4ncc(C=O)c34)nn2)s1,MFQCEHHBPSUFCH-UHFFFAOYSA-N
rxn:1:50325:7447,Cc1cnc(Cl)nc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,SDXOPHHFKRSSSG-UHFFFAOYSA-N
rxn:1:55769:569,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cccc4[nH]ncc34)nn2)s1,DNIUBGULTXBOTD-UHFFFAOYSA-N
rxn:1:43741:2978,CN1CCOc2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc21,DCFZVLPPUJKPOR-UHFFFAOYSA-N
rxn:1:50325:38325,N#Cc1cccc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,QTLCVICVMCRTGU-UHFFFAOYSA-N
rxn:1:46642:22633,NCc1cnn(-c2ccc(-c3cn(CCC=Cc4ccc5ncc([N+](=O)[O-])c(O)c5c4)nn3)cc2)c1I,IHQQZCUYWMWBOG-UHFFFAOYSA-N
rxn:1:45968:22633,COc1nc(Cl)ncc1C=CCCn1cc(-c2ccc(-n3ncc(CN)c3I)cc2)nn1,IRLWNYNVFSOUPF-UHFFFAOYSA-N
rxn:1:61784:7792,CC(C)(C=O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,VMESTCASEKHWKY-UHFFFAOYSA-N
rxn:1:50325:3721,Cc1ocnc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,MSLBONNMCKKZAO-UHFFFAOYSA-N
rxn:1:55769:6438,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(-c4ccsc4)cs3)nn2)s1,ABQQVYBDFSROJX-UHFFFAOYSA-N
rxn:1:50933:31896,NNC(=O)c1cncc(C2C(Cn3cc(-c4ccncc4I)nn3)C2(F)F)c1,MDATVHCOTPPAEH-UHFFFAOYSA-N
rxn:1:62688:6563,NCC(F)CCc1cn(-c2cc(I)cc(I)c2I)nn1,TUGFIQAGNDXBCK-UHFFFAOYSA-N
rxn:1:42029:31786,Cc1ccc(-n2cc(C(N)CCO)nn2)cc1I,XIVADHBXXWPHCN-UHFFFAOYSA-N
rxn:1:45730:6348,O=C(Cl)OC1(c2cn(CCC=Cc3c(Cl)cncc3Cl)nn2)CCOC1,LRLAOCVNIXPOEY-UHFFFAOYSA-N
rxn:1:42029:13968,Cc1ccc(-n2cc(C(N)CC(C)(C)C)nn2)cc1I,BXYUQYKBZUUXIC-UHFFFAOYSA-N
rxn:1:64917:6349,O=C(Cl)OC1(c2cn(-c3ccc(Cl)cc3)nn2)CCCC1,WEOQJILXLBFROO-UHFFFAOYSA-N
rxn:1:43719:2124,CC(C)C(CN)c1cn(-c2ccc(Cl)c(I)c2)nn1,JKMVVLVIWHYPMH-UHFFFAOYSA-N
rxn:1:65013:2010,NC(CC1CC1)c1cn(-c2cccc(I)c2)nn1,JACFGFWXYOVKOM-UHFFFAOYSA-N
rxn:1:59985:22854,CCCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(Cl)c1I,YFHXQHODCPMAPE-IUODEOHRSA-N
rxn:1:64936:6348,O=C(Cl)OC1(c2cn(-c3ccc(F)c(Cl)c3)nn2)CCOC1,UBPCMBWXABGSNA-UHFFFAOYSA-N
rxn:1:42029:23199,Cc1ccc(-n2cc(C(CCN)C3CC3)nn2)cc1I,ZPIYHNYWDZZVCA-UHFFFAOYSA-N
rxn:1:59871:23825,Fc1cc(I)cc(F)c1-n1cc(C2(n3ccnc3)CC2)nn1,WAQFEHYDNQGTCT-UHFFFAOYSA-N
rxn:1:43719:28488,CCOC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCOC1,CXBXXPDKVMYFTN-UHFFFAOYSA-N
rxn:1:61799:1582,NC(c1cn(-c2cc(F)ccc2I)nn1)C1CC1,XDNZWXXQTLJYTC-UHFFFAOYSA-N
rxn:1:41723:6350,O=C(Cl)OC1(c2cn(-c3ccc(F)cc3I)nn2)CCC1,CPCVGEGBQYRSSI-UHFFFAOYSA-N
rxn:1:41907:7113,CNCCC(C)c1cn(-c2ccc(I)cc2Cl)nn1,QSBKYJYEDGKPIP-UHFFFAOYSA-N
rxn:1:43719:31025,CC(C)C[C@H](N)c1cn(-c2ccc(Cl)c(I)c2)nn1,HTVPOJCAUYAVOE-LBPRGKRZSA-N
rxn:1:65013:1589,NC(CC1CCOCC1)c1cn(-c2cccc(I)c2)nn1,XUBRCMLKTNGZLB-UHFFFAOYSA-N
rxn:1:43697:2124,CC(C)C(CN)c1cn(-c2cc(Cl)ccc2I)nn1,XRQJMXXJPYYUEF-UHFFFAOYSA-N
rxn:1:59985:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@H]4I)nn3)c2)c(I)c1I,UYXRAQJAMCKCGP-IUODEOHRSA-N
rxn:1:41907:13971,CCC(CN)c1cn(-c2ccc(I)cc2Cl)nn1,RXCYOLLWHACHLP-UHFFFAOYSA-N
rxn:1:59370:23567,Nc1c(-c2cn(CCCCc3c[nH]c4cc(F)ccc34)nn2)sc2c(I)cncc12,PBBKVHNZOUIETL-UHFFFAOYSA-N
rxn:1:50325:37786,NNC(=O)c1ccc(C2C(Cn3cc(-c4sccc4N)nn3)C2(F)F)s1,XGXKRLJBHFUDJU-UHFFFAOYSA-N
rxn:1:45949:22637,COc1cc(-c2cn(CCC=Cc3cnc(C#N)c(C)c3)nn2)ccc1-n1ncc(CN)c1I,GWGUSPIPFHSKHH-UHFFFAOYSA-N
rxn:1:43741:37233,Cc1nc(O)ccc1-c1ccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1,SJFVOFUYEVAEMQ-UHFFFAOYSA-N
rxn:1:50325:6070,Cn1ncc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1OCC1CC1,HRVDBTXHVJTBRY-UHFFFAOYSA-N
rxn:1:47108:31526,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(I)cc(I)c3)nn2)c(F)c1,LVYFQJVORZCWOE-UHFFFAOYSA-N
rxn:1:55769:22266,NNC(=O)c1ccc(C2CC2Cn2cc(-c3oncc3-c3ccccc3)nn2)s1,RJWNXEHPCMYQHE-UHFFFAOYSA-N
rxn:1:59225:22693,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4cccc(Cl)c4Cl)nn3)c2)c(Cl)c1I,AINVYYRBVMQTAL-UHFFFAOYSA-N
rxn:1:44436:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC#Cc4ccc(F)cc4CN)nn3)cc21,LOHYNSJJSYERSL-UHFFFAOYSA-N
rxn:1:55769:32268,Cn1ncc(Cl)c1-c1cn(CC2CC2c2ccc(C(=O)NN)s2)nn1,IGTVPYAHWBNMHM-UHFFFAOYSA-N
rxn:1:61784:38457,Nc1ccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)cc1Cl,PHUYICMRFIHJJP-UHFFFAOYSA-N
rxn:1:46628:22633,NCc1cnn(-c2ccc(-c3cn(CCC=Cc4ccc([N+](=O)[O-])c5cnccc45)nn3)cc2)c1I,PPEVJAMLESNMGE-UHFFFAOYSA-N
rxn:1:44400:22633,Cc1cc(C#CCCn2cc(-c3ccc(-n4ncc(CN)c4I)cc3)nn2)cnc1C#N,NEQKHMHVDZNVBQ-UHFFFAOYSA-N
rxn:1:55769:38154,Cc1cc(O)c(I)c(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)c1,SMUZAGKEVIWLSX-UHFFFAOYSA-N
rxn:1:50325:2508,Cc1nc(F)ccc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,LRRNUZCBAZBRJA-UHFFFAOYSA-N
rxn:1:61592:23564,CNc1sc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)c(N)c1C#N,ORBPPOZHFVSIHA-DTWKUNHWSA-N
rxn:1:42663:23567,Nc1cc(F)cc(F)c1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,AYWAVJAXVAHCPV-UHFFFAOYSA-N
rxn:1:50325:31520,NNC(=O)c1ccc(C2C(Cn3cc(-c4cncc(Cl)c4N)nn3)C2(F)F)s1,ZBPMEXZCOCZUOG-UHFFFAOYSA-N
rxn:1:44099:23567,Nc1ccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,VMYRGEOJOZXIMB-UHFFFAOYSA-N
rxn:1:47489:1517,Nc1cc(F)c(C(O)C(O)Cn2cc(-c3cccc(I)c3)nn2)c(F)c1,TZYQPWGDCUBIQP-UHFFFAOYSA-N
rxn:1:59013:22730,O=S(=O)(c1ccccc1F)n1cc(-c2cncc(-n3nc(C4CC4)cc3Cl)c2)nn1,HVUWJDGUTADQOR-UHFFFAOYSA-N
rxn:1:42268:23567,Nc1cc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1Cl,IIVQUERJHIAJJV-UHFFFAOYSA-N
rxn:1:42334:23567,Nc1cc(O)ccc1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,ISSWKJRIRKJNCA-UHFFFAOYSA-N
rxn:1:42273:23567,Nc1cccc(Cl)c1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,LSBHFMUBKYHSBB-UHFFFAOYSA-N
rxn:1:55769:31229,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(Cl)cn4cncc34)nn2)s1,GGWVGIPBRYEVGX-UHFFFAOYSA-N
rxn:1:42573:32580,Cc1cc2c(-c3cn(CC#Cc4ccc(C(=O)NN)s4)nn3)cc(Cl)nc2[nH]1,HTTUIICDNYWDFI-UHFFFAOYSA-N
rxn:1:42551:23567,Cc1cc(N)c(N)cc1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,JXOBFLSGPIOPFU-UHFFFAOYSA-N
rxn:1:61784:37931,O=C1CCCc2cccc(I)c2N1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,NFZIAUQTQLBNQI-UHFFFAOYSA-N
rxn:1:44394:23567,Nc1cc(F)cc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1N,JUTQRZMTPUJWML-UHFFFAOYSA-N
rxn:1:50325:1923,NNC(=O)c1ccc(C2C(Cn3cc(Cc4c[nH]c5ncsc45)nn3)C2(F)F)s1,LRQVSLZCBHPCMH-UHFFFAOYSA-N
rxn:1:44161:23567,Cc1ccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(N)c1,WVGSPXGLJGPSSK-UHFFFAOYSA-N
rxn:1:50325:38763,Cc1ncsc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,CEFDTAPCPVVFCC-UHFFFAOYSA-N
rxn:1:44167:23567,Cc1ccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,KHZRCAFBIXDJPC-UHFFFAOYSA-N
rxn:1:50325:31896,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccncc4I)nn3)C2(F)F)s1,PPQFJJGENFYBTH-UHFFFAOYSA-N
rxn:1:40448:32263,NNC(=O)c1ccc(C=CCn2cc(-c3c(C(N)=O)cnc4[nH]ccc34)nn2)s1,KTMGJZRZSJPDEC-UHFFFAOYSA-N
rxn:1:40448:20555,NNC(=O)c1ccc(C=CCn2cc(-c3cnc(Cl)c(I)c3N)nn2)s1,JKNZIJZOFVGVDG-UHFFFAOYSA-N
rxn:1:59013:22851,CCCc1cc(Cl)n(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)n1,CBSPRHZPFIBJKC-UHFFFAOYSA-N
rxn:1:42129:20555,Nc1c(-c2cn(CC#Cc3ccc(C(=O)O)s3)nn2)cnc(Cl)c1I,JDVCVSDXMKMLTL-UHFFFAOYSA-N
rxn:1:49437:355,OC(c1ccsc1)c1cn(C2(CI)CCNCC2)nn1,PYRUEMWLMMZLDD-UHFFFAOYSA-N
rxn:1:45643:23567,Nc1cccc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1N,IXHMMGMWMOFJKL-UHFFFAOYSA-N
rxn:1:58747:23567,Cc1nc(N)sc1CCCCn1cc(-c2sc3c(I)cncc3c2N)nn1,CAGHCKFJNBSILM-UHFFFAOYSA-N
rxn:1:50325:31937,Cc1cc(Cl)ncc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,MMQUOQJYIKTSCR-UHFFFAOYSA-N
rxn:1:55769:2853,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(Cl)ccnc3F)nn2)s1,JKLMZQIFHMMQCY-UHFFFAOYSA-N
rxn:1:59075:23567,Cc1ccc(CCCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,CFLPXNQFAZPYTB-UHFFFAOYSA-N
rxn:1:44491:23567,Nc1cc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(F)cc1F,MFSAGXKYXAOBNH-UHFFFAOYSA-N
rxn:1:58934:22673,Cc1cccc(S(=O)(=O)n2cc(-c3cncc(-n4nc(C)c(I)c4Cl)c3)nn2)c1,JPAPTTMOMHNMGC-UHFFFAOYSA-N
rxn:1:62588:30489,Cn1ncc(-c2cn(C3CCCC3I)nn2)c1C1CC1,JERCKSVOTPQPTQ-UHFFFAOYSA-N
rxn:1:50325:1517,NNC(=O)c1ccc(C2C(Cn3cc(-c4cccc(I)c4)nn3)C2(F)F)s1,KZPNYALFAKFZJV-UHFFFAOYSA-N
rxn:1:50325:2686,Cc1cc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)cnc1Cl,IFLVLHWBKPJNBB-UHFFFAOYSA-N
rxn:1:44129:23567,Nc1cc(F)ccc1C#CCCn1cc(-c2sc3c(I)cncc3c2N)nn1,UBEOCLCYOFJBRT-UHFFFAOYSA-N
rxn:1:64651:22690,CCc1cc(Cl)n(-c2cncc(-c3cn(S(=O)(=O)c4ccc(Cl)cc4)nn3)c2)n1,LUFXGGVHZULOJV-UHFFFAOYSA-N
rxn:1:47489:31526,Nc1cc(F)c(C(O)C(O)Cn2cc(-c3cc(I)cc(I)c3)nn2)c(F)c1,GSRYSWHMTLDRBX-UHFFFAOYSA-N
rxn:1:57445:23567,Nc1cc(CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1F,QDXVGJWHGHHXFM-UHFFFAOYSA-N
rxn:1:50325:31929,Cc1cnc(Cl)cc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,JCAKGNDFRNWVHW-UHFFFAOYSA-N
rxn:1:55026:3262,Cc1nn(C)c(Cl)c1-c1cn(CC2CC2c2ccc(CO)s2)nn1,PJBCJFUEYOHBJM-UHFFFAOYSA-N
rxn:1:58861:6341,Cn1cnc(S(=O)(=O)n2cc(C3(OC(=O)Cl)CCSC3)nn2)c1,DNRIESZBUHTNQR-UHFFFAOYSA-N
rxn:1:61784:37759,Oc1cnc(Cl)cc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HVXRBLRCCBASKC-UHFFFAOYSA-N
rxn:1:55769:31649,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cccn4cncc34)nn2)s1,PIHRHFWAQUUOLP-UHFFFAOYSA-N
rxn:1:49432:32362,NC1(c2cn(C3(CI)CCNC3)nn2)CC(F)C1,RMJACHSJBPAFJT-UHFFFAOYSA-N
rxn:1:62064:22730,O=S(=O)(c1ccccc1)n1cc(-c2cncc(-n3nc(C4CC4)cc3Cl)c2)nn1,WKJNNKCHDDJWOU-UHFFFAOYSA-N
rxn:1:43741:23817,Clc1nc(Cl)c2c(C#CCn3cc(C4(n5ccnn5)CCCC4)nn3)c[nH]c2n1,UVLABTSZXWDTLQ-UHFFFAOYSA-N
rxn:1:48922:1674,Nc1ccc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c(Cl)c1Cl,PTAUXAATMRFJAH-UHFFFAOYSA-N
rxn:1:50325:23611,Cc1cc(Cl)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)cn1,OYXGBPRVFRNUFU-UHFFFAOYSA-N
rxn:1:47108:38145,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(I)ccc3Cl)nn2)c(F)c1,XYLJPJYHVGCIMI-UHFFFAOYSA-N
rxn:1:45686:23567,Nc1cc(Cl)ccc1C=CCCn1cc(-c2sc3c(I)cncc3c2N)nn1,BZCKWNBGPBDBQA-UHFFFAOYSA-N
rxn:1:48917:1674,Nc1ccc(F)c(F)c1C(O)C(O)CCn1cc(-c2ccc(I)o2)nn1,OAXDPLCGXPJVIX-UHFFFAOYSA-N
rxn:1:62565:31977,CP(C)(=O)c1ccc(NCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)c(C(F)(F)F)c1,XLYNOXTVAHOLHN-UHFFFAOYSA-N
rxn:1:62274:22718,CC(C)c1cc(I)n(-c2cncc(-c3cn(OCC(O)CO)nn3)c2)n1,TXZLZPMUFYZFRF-UHFFFAOYSA-N
rxn:1:47106:38145,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(I)ccc3Cl)nn2)c(Cl)c1,DSRGYTMUDZDRRG-UHFFFAOYSA-N
rxn:1:42665:6341,O=C(Cl)OC1(c2cn(-c3cccc(CCl)c3)nn2)CCSC1,RBEAYVSKZHUUFO-UHFFFAOYSA-N
rxn:1:61914:6341,O=C(Cl)OC1(c2cn(C(=O)c3cccs3)nn2)CCSC1,TVNRDKVOSMXBCE-UHFFFAOYSA-N
rxn:1:43741:25271,O=Cc1cc(I)c(OCc2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c(I)c1,LGVFMEBJPOLJQV-UHFFFAOYSA-N
rxn:1:59013:22710,CC(C)c1cc(Cl)n(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)n1,NPROGMDQERVFLM-UHFFFAOYSA-N
rxn:1:43741:28877,OCC1CC1c1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,FSNDZTHTBKVGKS-UHFFFAOYSA-N
rxn:1:61784:11943,Oc1ccccc1C(O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,CSSKODLDFDJDSI-UHFFFAOYSA-N
rxn:1:43697:6341,O=C(Cl)OC1(c2cn(-c3cc(Cl)ccc3I)nn2)CCSC1,AJLIYZOZRGCHDK-UHFFFAOYSA-N
rxn:1:49606:34475,Cc1nn(C)c(F)c1-c1cn(CC2C(c3ccc(CO)s3)C2(F)F)nn1,JGUGSCSAHYHLBJ-UHFFFAOYSA-N
rxn:1:50325:179,Cc1cnc(F)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,LSWPSALCNRUXCE-UHFFFAOYSA-N
rxn:1:51711:22740,FCCCn1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,JWWUOSUBHNOMKW-UHFFFAOYSA-N
rxn:1:55769:39334,NNC(=O)c1ccc(C2CC2Cn2cc(-c3ccsc3C=O)nn2)s1,DUOSAKKIKFRMSF-UHFFFAOYSA-N
rxn:1:49432:12044,OC(c1cn(C2(CI)CCNC2)nn1)c1cc(F)ccc1Cl,HTWBSOWIXUVXGQ-UHFFFAOYSA-N
rxn:1:45975:23567,NC(=O)c1cccc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)n1,XOGBXRAXKHPVAA-UHFFFAOYSA-N
rxn:1:62565:12164,COC1(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CNC1,BLMNETOHYMNERU-UHFFFAOYSA-N
rxn:1:50325:23567,NNC(=O)c1ccc(C2C(Cn3cc(-c4sc5c(I)cncc5c4N)nn3)C2(F)F)s1,RJSXNFSDNCVAGL-UHFFFAOYSA-N
rxn:1:61784:22524,Oc1c(C2CCCC2)cnn1Cc1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,SPYHROJTEMIZQT-UHFFFAOYSA-N
rxn:1:62039:22862,CCCc1nn(-c2cncc(-c3cn(CCCO)nn3)c2)c(I)c1I,HSCXXQWKYHFRRH-UHFFFAOYSA-N
rxn:1:41622:22637,COc1cc(-c2cn(CC=Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1-n1ncc(CN)c1I,LMNVOSOUTITARA-UHFFFAOYSA-N
rxn:1:62565:15013,Nc1cc(=O)[nH]n1-c1ccc(OCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)cc1,WUCZLPHJAKWIIS-UHFFFAOYSA-N
rxn:1:43712:22633,NCc1cnn(-c2ccc(-c3cn(CC#Cc4c[nH]c5nccc(Cl)c45)nn3)cc2)c1I,LBVLMPAUVUKJJF-UHFFFAOYSA-N
rxn:1:44511:22833,OC(CCl)Cn1cc(-c2cncc(-n3nc(C4CCCC4)c(Cl)c3Cl)c2)nn1,XBJAWEQAAUHHJY-UHFFFAOYSA-N
rxn:1:55769:31824,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(F)cnc(N)c3Cl)nn2)s1,LZUFGZNZVDEZBN-UHFFFAOYSA-N
rxn:1:55769:6437,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(-c4ccoc4)cs3)nn2)s1,SXSZMKITKRJWJB-UHFFFAOYSA-N
rxn:1:50325:31841,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccnc(N)c4Cl)nn3)C2(F)F)s1,UXCHXRWIKCLCTF-UHFFFAOYSA-N
rxn:1:58621:22633,NCc1cnn(-c2ccc(-c3cn(CCCc4ccc5ncc([N+](=O)[O-])c(O)c5c4)nn3)cc2)c1I,GGUKYTPCXXYQGD-UHFFFAOYSA-N
rxn:1:49427:22740,CCCOCn1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,FOCVFXGSWHLYQP-UHFFFAOYSA-N
rxn:1:47894:23567,Nc1c(-c2cn(CC(O)C(O)c3c(F)cc(C(=O)O)cc3F)nn2)sc2c(I)cncc12,YRKLCNINYKAIMA-UHFFFAOYSA-N
rxn:1:43741:22637,COc1cc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1-n1ncc(CN)c1I,RLDNLJOKWXOVCP-UHFFFAOYSA-N
rxn:1:52914:23379,Nc1ncc([N+](=O)[O-])cc1C1CC1CCn1cc(CCCS)nn1,ASCBAYDKCUUQQQ-UHFFFAOYSA-N
rxn:1:44427:23567,NC(=O)c1cccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)n1,QEBPWTWZLHFOJD-UHFFFAOYSA-N
rxn:1:50325:31545,NNC(=O)c1ccc(C2C(Cn3cc(-c4c(N)ccnc4Cl)nn3)C2(F)F)s1,KEFBCVAHUNIKPO-UHFFFAOYSA-N
rxn:1:53282:6341,O=C(Cl)OC1(c2cn(-c3ccc([N+](=O)[O-])cc3F)nn2)CCSC1,IQKJZUGUSJXARG-UHFFFAOYSA-N
rxn:1:43741:32041,COc1cc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc(Cl)c1CN,XUIHMNLVERAPDF-UHFFFAOYSA-N
rxn:1:55769:32441,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cccn4ncc(C=O)c34)nn2)s1,ZLKHJGNJHFNQGU-UHFFFAOYSA-N
rxn:1:50325:34475,Cc1nn(C)c(F)c1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,DIJPHBKEZUWOJG-UHFFFAOYSA-N
rxn:1:62688:39123,C=CC(O)c1cn(-c2cc(I)cc(I)c2I)nn1,YFQDRCIYHAKYCP-UHFFFAOYSA-N
rxn:1:55769:360,Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC2CC2c2ccc(C(=O)NN)s2)nn1,CNKAETYRAQOKEL-UHFFFAOYSA-N
rxn:1:55405:23567,Nc1cc(C2CC2Cn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1Cl,GHCMMPILCRWUTR-UHFFFAOYSA-N
rxn:1:41918:23199,NCCC(c1cn(-c2ccc(Cl)cc2I)nn1)C1CC1,QDLQIMREKUTYHB-UHFFFAOYSA-N
rxn:1:42029:34570,Cc1ccc(-n2cc([C@@H](N)CO)nn2)cc1I,YKBDHFWODBTIIK-JTQLQIEISA-N
rxn:1:41723:28663,CC(C)(CCN)c1cn(-c2ccc(F)cc2I)nn1,JZMPZTGRNCHVKE-UHFFFAOYSA-N
rxn:1:45592:6341,O=C(Cl)OC1(c2cn(Cc3cc4cc(F)ccc4nc3Cl)nn2)CCSC1,FGZWJLJFAGARQO-UHFFFAOYSA-N
rxn:1:62588:22680,Cc1nn(-c2cncc(-c3cn(C4CCCC4I)nn3)c2)c(I)c1Cl,KOOHQFXNLDCJED-UHFFFAOYSA-N
rxn:1:61777:6349,O=C(Cl)OC1(c2cn(-c3c(F)cc(Cl)cc3F)nn2)CCCC1,RBWXZSFGJMRTQP-UHFFFAOYSA-N
rxn:1:49433:22741,ICC1(n2cc(-c3cncc(-n4nc(C5CC5)c(I)c4I)c3)nn2)CNC1,VLAYHFZLDLTZOZ-UHFFFAOYSA-N
rxn:1:43719:39278,CCC(N)c1cn(-c2ccc(Cl)c(I)c2)nn1,CGYRRZBYWYXIQW-UHFFFAOYSA-N
rxn:1:49414:22801,CC(C)Cc1nn(-c2cncc(-c3cn([C@H]4CC[C@H]4F)nn3)c2)c(I)c1Cl,QLRTZMROSRJLAR-CJNGLKHVSA-N
rxn:1:49433:22698,CCc1cc(I)n(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)n1,ADPPLKAXZCRQBY-UHFFFAOYSA-N
rxn:1:59871:23199,NCCC(c1cn(-c2c(F)cc(I)cc2F)nn1)C1CC1,ZJILLOYMIHNEAT-UHFFFAOYSA-N
rxn:1:64149:2058,NC1(c2cn(Cc3ccc(I)cc3)nn2)CCOC1,CVVJZAOVGWUAMX-UHFFFAOYSA-N
rxn:1:49433:22701,CCc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(I)c1I,GAFREGACUXGEMX-UHFFFAOYSA-N
rxn:1:43697:23838,NC[C@@H]1CC[C@H]1c1cn(-c2cc(Cl)ccc2I)nn1,RDDLBMNTFLANDE-WCBMZHEXSA-N
rxn:1:43697:12245,NC(c1cn(-c2cc(Cl)ccc2I)nn1)C1CCCC1,IFCZZEFAZQLRPG-UHFFFAOYSA-N
rxn:1:43740:2742,Cc1cc(-n2cc(C(C)C3CCOC3)nn2)ccc1Cl,LPJSFEKLJPQCQY-UHFFFAOYSA-N
rxn:1:49432:6348,O=C(Cl)OC1(c2cn(C3(CI)CCNC3)nn2)CCOC1,WKDNBHKJLWCCEW-UHFFFAOYSA-N
rxn:1:41907:28393,NCC(CC1CC1)c1cn(-c2ccc(I)cc2Cl)nn1,PYJNKHAPSZFJPG-UHFFFAOYSA-N
rxn:1:61799:28397,NC(CC1CCCC1)c1cn(-c2cc(F)ccc2I)nn1,PFAHTOQTKJQKSN-UHFFFAOYSA-N
rxn:1:42029:23838,Cc1ccc(-n2cc([C@@H]3CC[C@H]3CN)nn2)cc1I,JTZNNIPYSBGCRQ-CMPLNLGQSA-N
rxn:1:62588:32362,NC1(c2cn(C3CCCC3I)nn2)CC(F)C1,POULSQXAGJNCTP-UHFFFAOYSA-N
rxn:1:50325:12223,Cc1cnc(N)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,KDLJUOOPIIHXRA-UHFFFAOYSA-N
rxn:1:55769:24037,NNC(=O)c1ccc(C2CC2Cn2cc(-c3ccnc(Cl)c3Cl)nn2)s1,KIUGIXSCDABNOQ-UHFFFAOYSA-N
rxn:1:46169:22637,COc1cc(-c2cn(CCC=Cc3cnc4ccccc4n3)nn2)ccc1-n1ncc(CN)c1I,QJPSXGNJISZRNM-UHFFFAOYSA-N
rxn:1:44647:22637,COc1cc(-c2cn(CCC#Cc3cnc4ccccc4c3)nn2)ccc1-n1ncc(CN)c1I,GBWUVSDASQQNMC-UHFFFAOYSA-N
rxn:1:62064:22700,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4)nn3)c2)c(I)c1Cl,QONUXWLIIZIDIL-UHFFFAOYSA-N
rxn:1:45988:23567,NC(=S)c1cccc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1,CQLLKABZEIDSIN-UHFFFAOYSA-N
rxn:1:50325:27751,COc1ccc2[nH]cnc2c1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,PGEDPMVKWLNZLR-UHFFFAOYSA-N
rxn:1:46097:23567,N#Cc1ccc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1O,XZAZARRPFPPMQA-UHFFFAOYSA-N
rxn:1:41116:22693,CCc1nn(-c2cncc(-c3cn(C4CCC4)nn3)c2)c(Cl)c1I,BLMMTXAWTIHZOC-UHFFFAOYSA-N
rxn:1:45684:22637,COc1cc(-c2cn(CCC=Cc3cnc(Cl)c(C)c3)nn2)ccc1-n1ncc(CN)c1I,IFEBFUGUPIETNW-UHFFFAOYSA-N
rxn:1:50325:31928,NNC(=O)c1ccc(C2C(Cn3cc(-c4cncc([N+](=O)[O-])c4N)nn3)C2(F)F)s1,KGYMYPNQXIHCIH-UHFFFAOYSA-N
rxn:1:50325:37855,Cc1c(Cl)ccnc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,UMESJEQTYFNTHL-UHFFFAOYSA-N
rxn:1:44407:23538,N#Cc1ccc(C#CCCn2cc(-c3oc4c(I)cncc4c3N)nn2)cc1N,DHUUXNVOLBNOPD-UHFFFAOYSA-N
rxn:1:49491:6339,Cc1cc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)ccn1,AUUKJXHOWLTPER-UHFFFAOYSA-N
rxn:1:55769:1731,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(Cl)nnc3N)nn2)s1,KMDMJAWFWLQRDP-UHFFFAOYSA-N
rxn:1:55769:12242,COc1cc(OC)c(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)cc1Cl,YPMRABWXMFRUHY-UHFFFAOYSA-N
rxn:1:43741:16535,Nc1cnn(-c2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)c1C1CCC1,JMSSRJKLJVANSM-UHFFFAOYSA-N
rxn:1:44772:28813,NCCC1CC1c1ccc(-c2cn(CCC#Cc3cnc(Cl)c([N+](=O)[O-])c3)nn2)cc1,XBRBRCZXEYYOAM-UHFFFAOYSA-N
rxn:1:54166:39921,Cc1c(N)ccc(C2C(CCn3cc(-c4ccc(I)nn4)nn3)C2(F)F)c1C,KMSZTDKGZOSQIW-UHFFFAOYSA-N
rxn:1:49432:12172,NC1(c2cn(C3(CI)CCNC3)nn2)CCSC1,PPOQWNRNTJXEJM-UHFFFAOYSA-N
rxn:1:55948:22753,Clc1c(I)c(C2CCC2)nn1-c1cncc(-c2cn(CCI)nn2)c1,WTCWYMIHZLWIFT-UHFFFAOYSA-N
rxn:1:64651:22693,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccc(Cl)cc4)nn3)c2)c(Cl)c1I,YDRVFFUWOKWLFN-UHFFFAOYSA-N
rxn:1:61784:16377,Cc1c(O)cnn1-c1ccccc1OCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KBPVMAYUNIUWNF-UHFFFAOYSA-N
rxn:1:47474:31526,Nc1ccc(F)c(C(O)C(O)Cn2cc(-c3cc(I)cc(I)c3)nn2)c1F,YPQXJRUVEHAPFI-UHFFFAOYSA-N
rxn:1:61784:7117,OCC1(CO)CC1c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,GFIDYMQYPWQLHD-UHFFFAOYSA-N
rxn:1:50325:359,Cn1ncc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1C(F)(F)F,VMCUYOUAAMRUNA-UHFFFAOYSA-N
rxn:1:61784:3987,O=C1CSC=CN1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,IMFMWQKIUAMYKA-UHFFFAOYSA-N
rxn:1:61754:22713,CC(C)c1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(Cl)c1I,XKWYEWPSJDZZDB-KBPBESRZSA-N
rxn:1:42587:23567,Cc1cc(F)c(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,HDQGGFQVIWLHCA-UHFFFAOYSA-N
rxn:1:42256:23567,Nc1cc(Cl)ccc1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,OMVLFAXHBJWRKO-UHFFFAOYSA-N
rxn:1:62688:6347,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,XYHFTFUOUCJQNQ-UHFFFAOYSA-N
rxn:1:59013:22693,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)c(Cl)c1I,WGPZLLXRJGZYGY-UHFFFAOYSA-N
rxn:1:61753:23568,Nc1c(-c2cn(C3COCC3(F)F)nn2)sc2c(Cl)cncc12,XUOFBKCIWPXKHD-UHFFFAOYSA-N
rxn:1:42271:23567,Nc1cc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1F,OCMIUTVCPGHRJT-UHFFFAOYSA-N
rxn:1:61743:22740,CCNC(=O)C(F)(F)n1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,WQODDJYRKHVVEZ-UHFFFAOYSA-N
rxn:1:41966:20555,Nc1c(-c2cn(CC#Cc3ccc(CO)s3)nn2)cnc(Cl)c1I,KUWUZMVQOQEUOG-UHFFFAOYSA-N
rxn:1:61592:22862,CCCc1nn(-c2cncc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)c(I)c1I,QVCGSPVYSQUONS-LSDHHAIUSA-N
rxn:1:61784:6324,Cc1cnnn1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,IWDMWEKJMMOTER-UHFFFAOYSA-N
rxn:1:45726:23567,Cc1ccc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1N,JLEJHTMWVGTYDB-UHFFFAOYSA-N
rxn:1:45697:23567,Nc1cc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1Cl,ADUQSDNLBMODHJ-UHFFFAOYSA-N
rxn:1:49676:6341,O=C(Cl)OC1(c2cn(CC3C(c4ccnc(Cl)c4)C3(F)F)nn2)CCSC1,NUYVWQJDPFUTKB-UHFFFAOYSA-N
rxn:1:48890:22713,CC(C)c1nn(-c2cncc(-c3cn(CC(F)F)nn3)c2)c(Cl)c1I,MKKWGGUZFPLOSO-UHFFFAOYSA-N
rxn:1:62565:3152,Oc1ccc(F)cc1Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,NCAPZFBPOHTECI-UHFFFAOYSA-N
rxn:1:62565:39633,OCC1CC1c1cn(-c2ccnc3[nH]cc(I)c23)nn1,LTTSSBGQGHBDEZ-UHFFFAOYSA-N
rxn:1:54977:22693,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccc(F)cc4)nn3)c2)c(Cl)c1I,JSHFLUXBENNCQG-UHFFFAOYSA-N
rxn:1:58817:6341,Cc1ccsc1C(=O)n1cc(C2(OC(=O)Cl)CCSC2)nn1,SMBGCUHJYVNGLB-UHFFFAOYSA-N
rxn:4:221021:227281,CC(C)c1cc(-c2n[nH]c3c(Cl)ncnc23)cc(C#N)n1,MTSIUJUSUKUPOV-UHFFFAOYSA-N
rxn:4:196168:227035,N#Cc1cc(-c2cnc(F)c(C3OCCO3)c2)cc(C2CC2)c1,ZQCKYHIHLBHSQK-UHFFFAOYSA-N
rxn:4:198752:226326,N#CC1(c2cccc(-c3cccc4cncc(Cl)c34)c2F)CC1,QHLDYZYSIRJUBL-UHFFFAOYSA-N
rxn:4:188338:228232,CCOC(=O)c1noc(-c2cnc(Cl)c(C3CC3)c2)c1C,PJMXMSCSDZTJGU-UHFFFAOYSA-N
rxn:4:202849:228577,CC#Cc1cncc(-c2cc(C(=O)OC)[nH]c2C#N)c1,JTLJYDLTKHVZCF-UHFFFAOYSA-N
rxn:4:217492:227795,Cn1ccc2nc(C#N)c(-c3ccc(F)c([N+](=O)[O-])c3F)cc21,SPINEPZEUYWLIW-UHFFFAOYSA-N
rxn:4:217221:227746,O=[N+]([O-])c1ccc(-c2cccc(C(F)(F)F)c2F)c2nonc12,DFEYODJMKORSOM-UHFFFAOYSA-N
rxn:4:218182:228471,O=[N+]([O-])c1cc(-c2cc(F)c3cnc(Cl)nn23)ccc1Cl,MOFAZIBFSDGRPZ-UHFFFAOYSA-N
rxn:4:200102:229116,CCOC(=O)c1c(C#N)ccc(-c2ccnc(C)c2Cl)c1[N+](=O)[O-],RZMXTBLRHMXYLH-UHFFFAOYSA-N
rxn:4:174721:227794,O=C(CC(=O)C(F)F)c1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1,HNLUUGVKWPWSBY-UHFFFAOYSA-N
rxn:4:207987:227682,N#Cc1cc(-c2sc(Cl)nc2C#N)cc([N+](=O)[O-])c1,ZNPPPHBMQVYBHT-UHFFFAOYSA-N
rxn:4:206218:226931,Cc1cnn(Cc2ccc(-c3c(C)ccc4ncccc34)cc2F)c1,HRYLSAZRAVBAJM-UHFFFAOYSA-N
rxn:4:208152:229202,CCc1ccc(-c2cnc([N+](=O)[O-])cc2Cl)s1,ZBCNUVRSBOYLFF-UHFFFAOYSA-N
rxn:4:191633:228726,N#Cc1cc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)ccc1Cl,LOEJPHWSSZJWOV-UHFFFAOYSA-N
rxn:4:199054:226043,COc1c(F)cc(Cl)c(-c2cc(C)c3cnccc3c2)c1[N+](=O)[O-],YTHNUFHYLAQVCZ-UHFFFAOYSA-N
rxn:4:188033:227899,CCC#Cc1cncc(-c2cc(C(=O)OC)oc2C#N)c1,JKPXNEKLINNFGV-UHFFFAOYSA-N
rxn:4:210122:227798,COc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc2[nH]ncc12,XERGBUYZYQRVLH-UHFFFAOYSA-N
rxn:4:202849:227392,COC(=O)c1cc(-c2cncc(-n3cccc3)c2)c(C#N)[nH]1,KKHBRGBXJGFKMJ-UHFFFAOYSA-N
rxn:4:218167:227462,Clc1ncc2[nH]cc(-c3cnc4c(Cl)nccc4c3)c2n1,RCUNVMZNVXGZNY-UHFFFAOYSA-N
rxn:4:202849:227283,COC(=O)c1cc(-c2cc(C#N)nc(C3CC3)c2)c(C#N)[nH]1,ICANRLJBQSDUBM-UHFFFAOYSA-N
rxn:4:220837:227026,N#Cc1ccc(-c2c[nH]c3ncnc(C#N)c23)cc1C1CC1,IXDKOHSYVCHBBJ-UHFFFAOYSA-N
rxn:4:197380:227779,COc1ccc(-c2cc([N+](=O)[O-])cc(F)c2F)c2ccncc12,QHVCAFFGTYDCMF-UHFFFAOYSA-N
rxn:4:199457:228902,CCOC(=O)Cc1ccc(-c2cc(OC)cnc2Cl)c(C#N)c1[N+](=O)[O-],DPXDYTJOZWBCLZ-UHFFFAOYSA-N
rxn:4:198748:227518,COc1ccc(-c2cc(Cl)cc3cnccc23)c(F)c1C#N,LPLGEFQWCLVARR-UHFFFAOYSA-N
rxn:4:200102:229118,CCOC(=O)c1c(C#N)ccc(-c2cc(C)nc(F)c2)c1[N+](=O)[O-],RAGOUHIPTZEDIA-UHFFFAOYSA-N
rxn:4:188171:229182,O=[N+]([O-])c1cc(-c2cc(F)cnc2Cl)cc(OC(F)F)c1F,PWRPERKBSUVWTA-UHFFFAOYSA-N
rxn:4:210269:226936,Cc1cncc2cc(-c3ccc4cnc(Cl)cc4c3[N+](=O)[O-])ccc12,LDFKNMXFRFDSAT-UHFFFAOYSA-N
rxn:4:201265:229009,COC(=O)c1cc(-c2cc(C3CC3)cs2)cc(C#N)c1[N+](=O)[O-],SVLXDPUQNXDMIS-UHFFFAOYSA-N
rxn:4:208143:227676,COc1c(F)c(-c2cncc([N+](=O)[O-])c2Cl)cc(C)c1Cl,KBCJHPZEGDYIMR-UHFFFAOYSA-N
rxn:4:188189:227178,O=[N+]([O-])c1c(OC(F)F)ccc(-c2cccc3cnc(Cl)cc23)c1F,BWQARERZCOIOLH-UHFFFAOYSA-N
rxn:4:218112:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cccc3nc(Cl)nn23)c1F,MNGBYDZTPVLZOB-UHFFFAOYSA-N
rxn:4:188123:225011,N#CC1(c2cccc(-c3cnc(Cl)c(OCC(F)F)c3)c2F)CCCC1,KXDMQWJHPLTWFP-UHFFFAOYSA-N
rxn:4:188033:226936,COC(=O)c1cc(-c2ccc3c(C)cncc3c2)c(C#N)o1,HBYUITAJMCWOEK-UHFFFAOYSA-N
rxn:4:217498:223324,Cc1cc(-c2ccc3cnc(S(C)=O)nn23)cc2[nH]ncc12,NPZDJPCKGXWJST-UHFFFAOYSA-N
rxn:4:218105:226717,CCOc1ccc(-c2ccc3cnc(Cl)nn23)cc1[N+](=O)[O-],QLBCDLCQQDFXGC-UHFFFAOYSA-N
rxn:4:210086:228763,CCc1c(F)cncc1-c1cc(Cl)c2ccnc(C#N)c2c1,MABQWLALYDNDOB-UHFFFAOYSA-N
rxn:4:217439:223283,CNc1ccc(-c2ccc3cnc(SC)nn23)cc1[N+](=O)[O-],ZTTMNDNPNRWYCE-UHFFFAOYSA-N
rxn:4:217439:228698,CCC(=O)c1ccc(-c2ccc3cnc(SC)nn23)s1,FKDAHGHEMKMDBG-UHFFFAOYSA-N
rxn:4:218105:225349,CCCOc1c(F)c(F)c(-c2ccc3cnc(Cl)nn23)c(F)c1F,NATMBLNXXNTZSB-UHFFFAOYSA-N
rxn:4:217439:227770,COc1ncc(-c2ccc3cnc(SC)nn23)cc1[N+](=O)[O-],BWRTUOUBZPLIQA-UHFFFAOYSA-N
rxn:4:217439:225993,COC(=O)c1ccc(-c2ccc3cnc(SC)nn23)cc1[N+](=O)[O-],FJLTUZDAUWNHGM-UHFFFAOYSA-N
rxn:4:206432:228213,O=S(=O)(c1cncc(-c2cc(-n3cccc3)cs2)c1Cl)N1CCCC1,DIPKWKRCLJORCE-UHFFFAOYSA-N
rxn:4:216026:227639,COc1cc(-c2cn(-c3cccs3)nc2C)c2c(C#N)cnn2c1,VBVGQTOUDWHMHR-UHFFFAOYSA-N
rxn:4:205245:226424,CCc1cc(C#N)ncc1-c1cc(N2CCCC(C)C2)cs1,BCOIPWPVGRUOPC-UHFFFAOYSA-N
rxn:4:217439:227686,COc1ccc(-c2ccc3cnc(SC)nn23)cc1[N+](=O)[O-],WENGPIOWIICTCB-UHFFFAOYSA-N
rxn:4:188721:225011,N#CC1(c2cccc(-c3cnc(Cl)c(OCC4CC4)c3)c2F)CCCC1,PGQZZFCQPPITKQ-UHFFFAOYSA-N
rxn:4:206432:227196,O=S(=O)(c1cncc(-c2cc(F)c3cnccc3c2)c1Cl)N1CCCC1,AEXMSOLPAYQMNE-UHFFFAOYSA-N
rxn:4:210086:223419,N#Cc1nccc2c(Cl)cc(-c3cc4ccncc4[nH]3)cc12,KCWPOBHNMCXIIU-UHFFFAOYSA-N
rxn:4:218112:226717,CCOc1ccc(-c2cccc3nc(Cl)nn23)cc1[N+](=O)[O-],MJBFUFZKZKPQIT-UHFFFAOYSA-N
rxn:4:217439:226739,CSc1ncc2ccc(-c3ccc(C(C)=O)c([N+](=O)[O-])c3)n2n1,QCCUUWKSDULHFQ-UHFFFAOYSA-N
rxn:4:198426:227410,Clc1ncc(-c2cc(-c3ccncc3)cs2)c2ccsc12,RDKYCJLZPPHLOW-UHFFFAOYSA-N
rxn:4:198416:227423,Clc1ncc(-c2ccc(-c3cccnc3)s2)c2sccc12,DYNUNIKWTGURRS-UHFFFAOYSA-N
rxn:4:188183:226931,Cc1ccc2ncccc2c1-c1ccc(F)c([N+](=O)[O-])c1OC(F)F,SAGMWRABSNDHHM-UHFFFAOYSA-N
rxn:4:199269:229202,CCc1ccc(-c2cncc3c2CCC(C)C3=O)s1,XGXSRIKKWNXERF-UHFFFAOYSA-N
rxn:4:217298:228016,N#Cc1ncc(F)c2c(-c3cc(C4CCCC4)cs3)c[nH]c12,FYNZBUPQSFAORR-UHFFFAOYSA-N
rxn:4:191991:225603,COc1cc(-c2cccc(C3(C#N)CCC3)c2F)cnc1C(C)=O,ZJFDAEPBBIURTK-UHFFFAOYSA-N
rxn:4:194958:227323,CCC(C)c1cc(-c2cccc(C#N)c2F)cnc1Cl,LNCHBYUZYRVBBR-UHFFFAOYSA-N
rxn:4:185950:229009,CCCOC(=O)c1cncc(-c2cc(C3CC3)cs2)c1,CGSQHCNXEGSJTI-UHFFFAOYSA-N
rxn:4:198920:227445,Cc1c(Cl)c(-c2cnc(Cl)c(C3CCC3)c2)cc2cc[nH]c12,APJVBQOYEZCSFU-UHFFFAOYSA-N
rxn:4:192313:229009,CC(C)C(=O)c1cncc(-c2cc(C3CC3)cs2)c1,MGKKVSLEPXVFCM-UHFFFAOYSA-N
rxn:4:211435:227323,CCC(C)c1cc(-c2c[nH]c3nccc(Cl)c23)cnc1Cl,NPAMMFYPDCHHLA-UHFFFAOYSA-N
rxn:4:194947:227323,CCC(C)c1cc(-c2cccc(C#N)c2Cl)cnc1Cl,BSGJJMBELFEFSJ-UHFFFAOYSA-N
rxn:4:208098:226326,N#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)cc1Cl,ILEJDFKLTIRDIG-UHFFFAOYSA-N
rxn:4:218136:227445,Clc1ncc(-c2nc3cc[nH]c3nc2Cl)cc1C1CCC1,PGTLTEYYVZJBTP-UHFFFAOYSA-N
rxn:4:194930:227323,CCC(C)c1cc(-c2cccc(C#N)c2)cnc1Cl,DSOUKYIFRLFLSE-UHFFFAOYSA-N
rxn:4:203643:228563,CC(=O)C1CCN(C(=O)c2cncc(-c3cc(CC(C)C)cs3)c2)C1,CPQKIDWTCFTUNC-UHFFFAOYSA-N
rxn:4:210269:227723,O=[N+]([O-])c1c(-c2ccc(OC(F)F)c(Cl)c2)ccc2cnc(Cl)cc12,UGGOWZTVTKILQP-UHFFFAOYSA-N
rxn:4:202879:228373,N#CCc1cc(-c2ccc(Cl)c(C#N)c2F)ccc1[N+](=O)[O-],NBCYOPLLPPTQNM-UHFFFAOYSA-N
rxn:4:201252:228110,CCc1cnc(C#N)cc1-c1ccc(C#N)c(C(=O)OC)c1[N+](=O)[O-],VUQBZQHKYIEIQN-UHFFFAOYSA-N
rxn:4:191669:226340,CCOc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,KBSXDXBYKRIGHV-UHFFFAOYSA-N
rxn:4:179454:226340,COC(=O)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)cc(C)c1F,DHEYJCYRSDEQCW-UHFFFAOYSA-N
rxn:4:202849:228638,COC(=O)c1cc(-c2cc(C)cc(C)c2Cl)c(C#N)[nH]1,SDEKJKOINRIDPJ-UHFFFAOYSA-N
rxn:4:192201:229205,CCc1csc(-c2cc(C(C)=O)nc(C(C)=O)c2)c1,FWLMZOALDGXVJG-UHFFFAOYSA-N
rxn:4:211401:227445,Clc1ncc(-c2ccc3[nH]ccc3n2)cc1C1CCC1,CEWCCGIRZHUJRV-UHFFFAOYSA-N
rxn:4:195428:229009,CS(=O)c1cncc(-c2cc(C3CC3)cs2)c1,WKNCZJJSRSNSHI-UHFFFAOYSA-N
rxn:4:188600:229101,CCOc1c(F)cc(-c2c(C)ccnc2Cl)cc1[N+](=O)[O-],VHIDWBNPIVNCFC-UHFFFAOYSA-N
rxn:4:186158:229157,N#Cc1nccc(-c2cc(OCC3CC3)cc([N+](=O)[O-])c2)n1,RXZLLVODRXREGJ-UHFFFAOYSA-N
rxn:4:217275:227986,N#Cc1nc2[nH]ccc2cc1-c1ccc(Cl)c(C2CC2)c1,CTGGMSLNMYMSMM-UHFFFAOYSA-N
rxn:4:217509:227445,Cc1cc2cc(-c3cnc(Cl)c(C4CCC4)c3)c(C#N)nc2[nH]1,QUQJVCGFFHNWDG-UHFFFAOYSA-N
rxn:4:186338:229009,CCOC(=O)C1(c2cncc(-c3cc(C4CC4)cs3)c2)CC1,YMQPGTJVPANPIT-UHFFFAOYSA-N
rxn:4:195159:225905,CON(C)C(=O)c1ccc(-c2cc([N+](=O)[O-])c(F)cc2Cl)c(Cl)c1,CCEPEHWLPLNTBP-UHFFFAOYSA-N
rxn:4:188596:227176,CCOc1c(-c2ccc3ccnc(Cl)c3c2)cc(Cl)cc1[N+](=O)[O-],NZTPTGFXIRQKET-UHFFFAOYSA-N
rxn:4:188744:227944,COc1cc(-c2cncc(C(C)(C)C)c2)ccc1C=C[N+](=O)[O-],KJIZMDYHAQBMRZ-UHFFFAOYSA-N
rxn:4:208042:227793,N#Cc1nc(Cl)ccc1-c1cc([N+](=O)[O-])c(Cl)cc1F,HGDOJCKDNCLLKE-UHFFFAOYSA-N
rxn:4:191688:229010,CCOc1cc(-c2cc(C(C)C)cs2)cnc1F,AZARVFZVFJOMMD-UHFFFAOYSA-N
rxn:4:184291:226340,COCCOc1ccc(C#N)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1,XQWQGEKBKJTLIN-UHFFFAOYSA-N
rxn:4:195165:227795,O=[N+]([O-])c1c(F)ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)c1F,WMJNRFCAHPIGIU-UHFFFAOYSA-N
rxn:4:191678:228208,CCOc1cc(-c2cc(C3CC3)cnc2Cl)cnc1Cl,NEXOKZXWIKZZQD-UHFFFAOYSA-N
rxn:4:196019:227035,N#Cc1cc(-c2cc(C3COC3)ccn2)cc(C2CC2)c1,CJVHOAZEKSTLQA-UHFFFAOYSA-N
rxn:4:188402:228016,CCOC(=O)c1cc(-c2cc(C3CCCC3)cs2)cnc1F,VTJBURZAIZNNOJ-UHFFFAOYSA-N
rxn:4:188174:227798,O=[N+]([O-])c1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(F)cc1OC(F)F,HGXDGULZIUHMOH-UHFFFAOYSA-N
rxn:4:201265:227944,COC(=O)c1cc(-c2cncc(C(C)(C)C)c2)cc(C#N)c1[N+](=O)[O-],QLGSFRONHPANOR-UHFFFAOYSA-N
rxn:4:185767:228232,COCCOc1cc(-c2cnc(Cl)c(C3CC3)c2)cnc1Cl,XQPBWDBAKXFVQJ-UHFFFAOYSA-N
rxn:4:195160:227445,O=[N+]([O-])c1cc(F)cc(-c2cnc(Cl)c(C3CCC3)c2)c1Cl,JSWHAOJBOPZVKB-UHFFFAOYSA-N
rxn:4:207979:227787,N#Cc1ncoc1-c1cc(Cl)c(F)c([N+](=O)[O-])c1,FXYHQRYLXIALPX-UHFFFAOYSA-N
rxn:4:178983:226043,CCOc1cc(Cl)ccc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],VSWARZROYGJCQZ-UHFFFAOYSA-N
rxn:4:202942:226060,CCOC(=O)c1nc(-c2cc(C3CC3)cc(C3CC3)c2)cnc1Cl,JEDHOVDFEBMTAI-UHFFFAOYSA-N
rxn:4:217515:227795,Cc1n[nH]c2c(C#N)cc(-c3ccc(F)c([N+](=O)[O-])c3F)cc12,FVHWCWYQYWQMER-UHFFFAOYSA-N
rxn:4:196315:226043,COc1c(F)cc(Cl)c(-c2ccc(C)c(-c3cnco3)c2)c1[N+](=O)[O-],LJGWQQHVXBPCLF-UHFFFAOYSA-N
rxn:4:191278:226340,N#Cc1cc(-c2cnc(Cl)c(OC(F)F)c2)c(Cl)c(C2CC2)c1,VDLDUOCVYBKVQK-UHFFFAOYSA-N
rxn:4:210378:225603,CC(=O)c1c[nH]c2ncc(-c3cccc(C4(C#N)CCC4)c3F)c(Cl)c12,BFFIJSMTHIERRI-UHFFFAOYSA-N
rxn:4:203643:228562,CCC(C)c1csc(-c2cncc(C(=O)N3CCC(C(C)=O)C3)c2)c1,LAVHKXGDGDKBQF-UHFFFAOYSA-N
rxn:4:203107:229009,CN(C)S(=O)(=O)Oc1cncc(-c2cc(C3CC3)cs2)c1,AOMLDFGNYFYTBI-UHFFFAOYSA-N
rxn:4:208114:227323,CCC(C)c1cc(-c2cccc([N+]#N)c2)cnc1Cl,SAKHPCZTAZNIGM-UHFFFAOYSA-N
rxn:4:198544:227323,CCC(C)c1cc(-c2cc(F)c3[nH]ccc3c2)cnc1Cl,KIVUMIUNHQQBOO-UHFFFAOYSA-N
rxn:4:215391:228543,CCCCc1ccsc1-c1cnc(S(N)(=O)=O)c([N+](=O)[O-])c1,QAEYCRZYQJBSKC-UHFFFAOYSA-N
rxn:4:205353:229009,N#CC1(c2cncc(-c3cc(C4CC4)cs3)c2)CC1,OOZFSKHNRFMGAP-UHFFFAOYSA-N
rxn:4:209962:223328,Cc1c[nH]c2ncc(-c3cc([N+](=O)[O-])c4[nH]ccc4c3)cc12,IPGDJAXMOSHZPZ-UHFFFAOYSA-N
rxn:4:186321:229009,CC(C)(C)OC(=O)Oc1cncc(-c2cc(C3CC3)cs2)c1,JOUDIRLDUNDVKL-UHFFFAOYSA-N
rxn:4:208303:227445,Cc1cnc(C#N)c(-c2cnc(Cl)c(C3CCC3)c2)c1,WYQHQJMFZDULNV-UHFFFAOYSA-N
rxn:4:210378:225602,CC(=O)c1c[nH]c2ncc(-c3cc(C4(C#N)CCC4)ccc3F)c(Cl)c12,FEKMFIBBFQUHRC-UHFFFAOYSA-N
rxn:4:208171:227618,Cc1cn(-c2ccc(-c3cnc([N+](=O)[O-])cc3F)s2)cn1,PMRNSNQBHMDQET-UHFFFAOYSA-N
rxn:4:198905:227445,Cc1cc(-c2cnc(Cl)c(C3CCC3)c2)cc2cc[nH]c12,RCZRFIXBBHGXMF-UHFFFAOYSA-N
rxn:4:217257:228562,CCC(C)c1csc(-c2cnc(C#N)c3[nH]ccc23)c1,HWBXRGCQOSWSQC-UHFFFAOYSA-N
rxn:4:198474:229157,N#Cc1nccc(-c2cc(Cl)c3ncoc3c2)n1,DMBPXDUKDKFLHC-UHFFFAOYSA-N
rxn:4:189322:229331,CC(C)(C)OC(=O)c1cc(-c2cccs2)cnc1Cl,ZARXDYBTAFRODQ-UHFFFAOYSA-N
rxn:4:188518:229011,Cc1ncc(-c2ccc(C3CC3)s2)cc1OCCF,KHADWCWEHQPDSL-UHFFFAOYSA-N
rxn:4:217298:228316,CCOc1ncc(Cl)cc1-c1c[nH]c2c(C#N)ncc(F)c12,RTASJCGMXWMPAM-UHFFFAOYSA-N
rxn:4:207304:228384,COc1ccc(-c2ccc(-c3nccs3)s2)c2ccnc(C#N)c12,KWOGZNGYQQZZPQ-UHFFFAOYSA-N
rxn:4:189352:223328,Cc1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)c([N+](=O)[O-])c3)cc12,DJJIDUQQKBKGHV-UHFFFAOYSA-N
rxn:4:201256:223413,COC(=O)c1ccc(-c2cncc3[nH]ccc23)c(C#N)c1[N+](=O)[O-],YJWSNEYMRDXTTB-UHFFFAOYSA-N
rxn:4:188600:223386,CCOc1c(F)cc(-c2cc(/C=N/O)ccc2Cl)cc1[N+](=O)[O-],AJWXTWIRJHLIHB-QGMBQPNBSA-N
rxn:4:200100:229116,CCOC(=O)c1cc(C#N)cc(-c2ccnc(C)c2Cl)c1[N+](=O)[O-],KFZZVPSXHULOKN-UHFFFAOYSA-N
rxn:4:202849:227144,COC(=O)c1cc(-c2cc3cccc(OC)c3s2)c(C#N)[nH]1,UVMUVJSARBVCIM-UHFFFAOYSA-N
rxn:4:200136:229106,COC(=O)Cc1c(C#N)cc(-c2cc(C)cnc2F)cc1[N+](=O)[O-],PWDIWWBVDAMZGY-UHFFFAOYSA-N
rxn:4:217551:225893,COCCOc1c(Cl)ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1F,VWKIPEJRLNIYAF-UHFFFAOYSA-N
rxn:4:201255:223418,COC(=O)c1c(C#N)cc(-c2c[nH]cc3nccc2-3)cc1[N+](=O)[O-],PIHTUNHSDTYMDU-UHFFFAOYSA-N
rxn:4:205353:228638,Cc1cc(C)c(Cl)c(-c2cncc(C3(C#N)CC3)c2)c1,ZWOHWHKWMNBQHR-UHFFFAOYSA-N
rxn:4:188595:229058,CCOc1c(Cl)cc(-c2cccnc2C#N)cc1[N+](=O)[O-],BBGURSZXWRHKAS-UHFFFAOYSA-N
rxn:4:200129:229075,COC(=O)Cc1ccc(C#N)c(-c2cc(C)c(C#N)s2)c1[N+](=O)[O-],HETCSXLQNPSQNB-UHFFFAOYSA-N
rxn:4:185770:223282,NOCCOc1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1Cl,YNMUUDRWBKRYEP-UHFFFAOYSA-N
rxn:4:178768:227779,O=C(c1c(Cl)ccc(-c2cc([N+](=O)[O-])cc(F)c2F)c1F)C(F)F,ALAMOTOGDPGDPH-UHFFFAOYSA-N
rxn:4:221022:225349,CCCOc1c(F)c(F)c(-c2n[nH]c3cnc(Cl)nc23)c(F)c1F,VFTZXQOSENFJAZ-UHFFFAOYSA-N
rxn:4:178776:223385,O=C(c1ccc(Cl)c(-c2cc(C=NO)ccc2Cl)c1F)C(F)(F)F,ANUNEOONFKUOLO-UHFFFAOYSA-N
rxn:4:201458:227972,CCN(CC)S(=O)(=O)c1cncc(-c2cncc(C3CCC3)c2)c1Cl,KGGPKNCIBOCEQO-UHFFFAOYSA-N
rxn:4:210086:228778,COc1cccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1F,XCBMVRNOLCJQEZ-UHFFFAOYSA-N
rxn:4:176558:227949,Cc1cc(-c2ccc(OC[C@@H]3CO3)cc2F)cc(C)c1C#N,XWKKMPPWFIBGAS-OAHLLOKOSA-N
rxn:4:199121:226043,COc1c(F)cc(Cl)c(-c2c(F)ccc3cc(C)ncc23)c1[N+](=O)[O-],HEBGSKUAQAUDGF-UHFFFAOYSA-N
rxn:4:200137:226433,COC(=O)Cc1ccc(-c2cc(C)cc(-c3cncs3)c2)c(C#N)c1[N+](=O)[O-],DYAIMPQRBYUUDR-UHFFFAOYSA-N
rxn:4:212257:228471,Cc1ccc2cnc(Cl)nc2c1-c1ccc(Cl)c([N+](=O)[O-])c1,VGBQLNJHDXUDCP-UHFFFAOYSA-N
rxn:4:184305:223217,COC(=O)COc1c(F)cc(-c2ccc3c(=O)[nH]ccc3c2)c(F)c1[N+](=O)[O-],YSRPHUGHJOGQDK-UHFFFAOYSA-N
rxn:4:200102:229127,CCOC(=O)c1c(C#N)ccc(-c2cncc(Cl)c2C)c1[N+](=O)[O-],JDDDHZKESXNDHX-UHFFFAOYSA-N
rxn:4:210022:228475,N#Cc1cc2c(-c3cccc([N+](=O)[O-])c3F)cccc2cn1,KATXQFFYZSRGCY-UHFFFAOYSA-N
rxn:4:201265:226340,COC(=O)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)cc(C#N)c1[N+](=O)[O-],VJFCGHPGVWWBGN-UHFFFAOYSA-N
rxn:4:201252:228925,COC(=O)c1c(C#N)ccc(-c2cc(SC)cnc2F)c1[N+](=O)[O-],YLHHCWHEODEDRR-UHFFFAOYSA-N
rxn:4:201265:228626,CCc1cccc(-c2cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c2)c1F,UCHCHDRHDFSKHJ-UHFFFAOYSA-N
rxn:4:191767:227981,COc1ccc(-c2ccc(C3CC3)cc2Cl)c(Cl)c1[N+](=O)[O-],ZRFFYJVARYGMLL-UHFFFAOYSA-N
rxn:5:194936:223375:227648,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1ccnc(-c2cncs2)c1,LJAUKPHJHJPTNJ-UHFFFAOYSA-N
rxn:5:180883:227461:228825,C#Cc1cccc(-c2cc(F)c3nc(C)cn3c2)c1-c1cc(F)c(C)cc1F,WJQXFBRDSQWLCN-UHFFFAOYSA-N
rxn:5:181432:228419:228906,CSc1cc(F)c(-c2c(-c3ccnc(C(F)F)c3)cccc2C2CC2)cc1F,MLUCHUBGIOQKEA-UHFFFAOYSA-N
rxn:5:194936:228213:229177,C#Cc1ncc(-c2cc(-n3cccc3)cs2)cc1-c1c(F)cncc1F,IIFPLSWTJMOOMY-UHFFFAOYSA-N
rxn:5:194936:228859:228132,C#Cc1ncc(-c2cccc3nsnc23)cc1-c1cccc(CC#N)c1F,NWVWUTWCIBWYPM-UHFFFAOYSA-N
rxn:5:194936:223403:229100,C#Cc1ncc(-c2ccc3cn[nH]c3c2)cc1-c1ccnc(C)c1F,LTSKUJREMMQXSF-UHFFFAOYSA-N
rxn:5:194947:229255:228009,N#Cc1cccc(-c2ccncc2F)c1-c1ccc(C2CC2)c(F)c1,BLHYBICLILENSH-UHFFFAOYSA-N
rxn:5:180883:229209:228825,C#Cc1cccc(-c2ccncc2C)c1-c1cc(F)c(C)cc1F,GCLSQFIMQNQIMD-UHFFFAOYSA-N
rxn:5:180883:229073:228825,C#Cc1cccc(-c2ccncc2OC)c1-c1cc(F)c(C)cc1F,LBNSXHXCAPJLTE-UHFFFAOYSA-N
rxn:5:180883:229100:228825,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1cc(F)c(C)cc1F,IQIHPIQOHZLMAK-UHFFFAOYSA-N
rxn:5:194947:229238:228009,CSc1sccc1-c1cccc(C#N)c1-c1ccc(C2CC2)c(F)c1,VWXVCPZTJMSGSF-UHFFFAOYSA-N
rxn:5:194947:229073:228009,COc1cnccc1-c1cccc(C#N)c1-c1ccc(C2CC2)c(F)c1,ODLONIAZWQLGPE-UHFFFAOYSA-N
rxn:5:180883:227849:228825,C#Cc1cccc(-c2ccnc3ccccc23)c1-c1cc(F)c(C)cc1F,OMVPJZLWHNSHBY-UHFFFAOYSA-N
rxn:5:194947:229207:228009,Cc1cc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)ccn1,CEMVUZDHABNSPU-UHFFFAOYSA-N
rxn:5:180883:228914:228825,C#Cc1cccc(-c2ccnc(F)c2OC)c1-c1cc(F)c(C)cc1F,IHHVPOGENDYHHJ-UHFFFAOYSA-N
rxn:5:180883:229255:228825,C#Cc1cccc(-c2ccncc2F)c1-c1cc(F)c(C)cc1F,NEONUHDDNNBDIP-UHFFFAOYSA-N
rxn:5:194936:227284:229332,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1ccoc1,FQINFZXCFBZHPJ-UHFFFAOYSA-N
rxn:5:181432:228792:228046,CSc1ccc(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)cc1F,HFGVPFREGCLFBX-UHFFFAOYSA-N
rxn:5:194936:223458:229086,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1ccc(C(C)=O)s1,VIPYJDRBUWKTLW-UHFFFAOYSA-N
rxn:5:194936:223464:227133,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(-c2cccs2)c1,YOAAEHPIFKPBRM-UHFFFAOYSA-N
rxn:5:180883:223444:228825,C#Cc1cccc(-c2ccnc(NC)c2)c1-c1cc(F)c(C)cc1F,DGKSKXQVQUOUCI-UHFFFAOYSA-N
rxn:5:180883:229336:228825,C#Cc1cccc(-c2cncs2)c1-c1cc(F)c(C)cc1F,PQPLKSZFQJVAAX-UHFFFAOYSA-N
rxn:5:194947:229239:228009,CSc1ccsc1-c1cccc(C#N)c1-c1ccc(C2CC2)c(F)c1,DMJPWUPVUFZORN-UHFFFAOYSA-N
rxn:5:180883:229177:228825,C#Cc1cccc(-c2c(F)cncc2F)c1-c1cc(F)c(C)cc1F,WECONWZXIRFVFY-UHFFFAOYSA-N
rxn:5:194947:228040:228009,N#Cc1cccc(-c2ccnc3ccncc23)c1-c1ccc(C2CC2)c(F)c1,YGUPMFAYVRYJMK-UHFFFAOYSA-N
rxn:5:194936:229320:225866,C#Cc1ncc(-c2cc(F)cs2)cc1-c1cncc(-n2ccccc2=O)c1,TVIPNIOOOYNNNI-UHFFFAOYSA-N
rxn:5:194947:228657:228009,N#Cc1cccc(-c2cccn3nccc23)c1-c1ccc(C2CC2)c(F)c1,NNPAWQJVLUKQNA-UHFFFAOYSA-N
rxn:5:180883:228049:228825,C#Cc1cccc(-c2ccc3nc(C)cn3c2)c1-c1cc(F)c(C)cc1F,VJJDTRXNBWTRPA-UHFFFAOYSA-N
rxn:5:194936:229228:229076,C#Cc1ncc(-c2ccsc2C#N)cc1-c1sc(C#N)cc1C,MNIAEPSEFGPDRF-UHFFFAOYSA-N
rxn:5:191236:228688:226754,CCOc1cnccc1-c1cccc(SC#N)c1-c1c(F)cc(F)c(OCC)c1F,WFZIBPZZCLJHNQ-UHFFFAOYSA-N
rxn:5:194936:228711:229075,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(C)c(C#N)s1,NPUMCLMWJLFAMR-UHFFFAOYSA-N
rxn:5:194936:223315:228577,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cncc(C#CC)c1,XYHBCHYFJWWQOA-UHFFFAOYSA-N
rxn:5:194936:223456:226157,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cncc(-c2ccccc2)c1,HTXCTNULXUJGAS-UHFFFAOYSA-N
rxn:5:180878:226460:228430,C#Cc1cccc(-c2c(F)cc(SC)cc2F)c1-c1ccnc2ccc(OC)nc12,PQBDWDADCFWEHS-UHFFFAOYSA-N
rxn:5:194936:223375:229309,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cnc(C)o1,KGOBLQKOKZOVPU-UHFFFAOYSA-N
rxn:5:194936:223331:227442,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cncc(-c2ccoc2)c1,OHGLGTLDYXDAAS-UHFFFAOYSA-N
rxn:5:194936:228637:228475,C#Cc1ncc(-c2cc(C)c(F)cc2C)cc1-c1cccc([N+](=O)[O-])c1F,JGXXMKVAAUQMFO-UHFFFAOYSA-N
rxn:5:194936:228221:226387,C#Cc1ncc(-c2cc(F)nc(C3CC3)c2)cc1-c1cncc(-c2ccncc2)c1,AOZLDRALOMBTTM-UHFFFAOYSA-N
rxn:5:194936:223463:223315,C#Cc1ncc(-c2ccc[nH]2)cc1-c1c(C)ccc2[nH]ncc12,YVEIMPAJFOKVCT-UHFFFAOYSA-N
rxn:5:194936:223464:228830,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(F)c(C)c1F,OVPFGEACKQHTSI-UHFFFAOYSA-N
rxn:5:194936:223397:228406,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1c(F)ccc(OC)c1F,KLVOAEHIFAVBJP-UHFFFAOYSA-N
rxn:5:194936:223235:228992,C#Cc1ncc(-c2ccc(-c3cn[nH]c3)cc2)cc1-c1cccc(C#N)c1,OJJZYTHMAVKAHU-UHFFFAOYSA-N
rxn:5:194936:223466:226863,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(OC(F)(F)F)cc1F,MHONMLRMFQOIMY-UHFFFAOYSA-N
rxn:5:194936:223315:227546,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cccc(C(=O)OC)c1F,GAHASGVIOVWREJ-UHFFFAOYSA-N
rxn:5:194936:223321:227650,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1cncc(-c2cncs2)c1,WDNRFIVHIODUOW-UHFFFAOYSA-N
rxn:5:194936:223375:229313,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cc(C)ns1,CUYHABXJRWMPNW-UHFFFAOYSA-N
rxn:5:194936:228711:229313,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(C)ns1,ZAMKDSWREFEONU-UHFFFAOYSA-N
rxn:5:194936:223320:223315,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(C)ccc2[nH]ncc12,ISZKUVMLWZLYOS-UHFFFAOYSA-N
rxn:5:180883:229001:228825,C#Cc1cccc(-c2ccncc2CC)c1-c1cc(F)c(C)cc1F,SABWGGFRIKACIR-UHFFFAOYSA-N
rxn:5:180883:229273:228825,C#Cc1cccc(-c2scnc2OC)c1-c1cc(F)c(C)cc1F,TWWBBLSIYYGYPV-UHFFFAOYSA-N
rxn:5:194947:229228:228009,N#Cc1cccc(-c2ccsc2C#N)c1-c1ccc(C2CC2)c(F)c1,WMFUNDCSZWVUDP-UHFFFAOYSA-N
rxn:5:194947:229229:228009,N#Cc1cscc1-c1cccc(C#N)c1-c1ccc(C2CC2)c(F)c1,VNRKCQMLKGHDJD-UHFFFAOYSA-N
rxn:5:180883:229345:228825,C#Cc1cccc(-c2ccno2)c1-c1cc(F)c(C)cc1F,NFBJZLZXNKZYDC-UHFFFAOYSA-N
rxn:5:194947:226460:228009,COc1ccc2nccc(-c3cccc(C#N)c3-c3ccc(C4CC4)c(F)c3)c2n1,WPCWLRVBICNCNY-UHFFFAOYSA-N
rxn:5:180883:229052:228825,C#Cc1cccc(-c2ccnn2CCC)c1-c1cc(F)c(C)cc1F,XKDFZJGLGDSJMK-UHFFFAOYSA-N
rxn:5:194936:222416:227653,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1cncc(-c2cscn2)c1,HIESOUBLTHVVDX-UHFFFAOYSA-N
rxn:5:180883:228930:228825,C#Cc1cccc(-c2ccnc(F)c2SC)c1-c1cc(F)c(C)cc1F,IHYJNTAZXLTIDB-UHFFFAOYSA-N
rxn:5:194936:229317:225866,C#Cc1ncc(-c2ccc(F)s2)cc1-c1cncc(-n2ccccc2=O)c1,NPHSSAAYIIRTME-UHFFFAOYSA-N
rxn:5:194947:229244:228009,Cc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)n1,MHQPPINXROSWNK-UHFFFAOYSA-N
rxn:5:180883:228906:228825,C#Cc1cccc(-c2ccnc(C(F)F)c2)c1-c1cc(F)c(C)cc1F,FZAAQTQPIKPIQO-UHFFFAOYSA-N
rxn:5:194947:228319:228009,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)c1OC,LQCFHKWXFMVTHP-UHFFFAOYSA-N
rxn:5:180883:227389:228825,C#Cc1cccc(-c2ccnc(-n3cccc3)c2)c1-c1cc(F)c(C)cc1F,YNKOBKJBVDUXIQ-UHFFFAOYSA-N
rxn:5:194947:229071:228009,COc1cc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)ccn1,QJZNRCCSKBBWLQ-UHFFFAOYSA-N
rxn:5:194947:228485:228009,N#Cc1cccc(-c2ccncc2C(F)(F)F)c1-c1ccc(C2CC2)c(F)c1,MVASGQZHWJWLJA-UHFFFAOYSA-N
rxn:5:180883:229071:228825,C#Cc1cccc(-c2ccnc(OC)c2)c1-c1cc(F)c(C)cc1F,RGYQBMUEMDWJGZ-UHFFFAOYSA-N
rxn:5:180883:229064:228825,C#Cc1cccc(-c2ccnn2C2CC2)c1-c1cc(F)c(C)cc1F,WZSOKDMNGVULET-UHFFFAOYSA-N
rxn:5:194947:228764:228009,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)c1C,PVBNNOBMCHXSBY-UHFFFAOYSA-N
rxn:5:180883:229283:228825,C#Cc1cccc(-c2ccncc2)c1-c1cc(F)c(C)cc1F,GHZULRJKQPEVSV-UHFFFAOYSA-N
rxn:5:194947:229207:228825,Cc1cc(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)ccn1,TWRLAYAQQKUJNT-UHFFFAOYSA-N
rxn:5:191236:228046:228824,Cc1cc(F)c(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,KEJQFUXIFXLUJE-UHFFFAOYSA-N
rxn:5:194936:227284:229336,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cncs1,XNRGMHZRQJAXLK-UHFFFAOYSA-N
rxn:5:194936:223466:228801,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(F)cc1SC,JYEAWRHIUABBFD-UHFFFAOYSA-N
rxn:5:194936:227284:223464,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cc[nH]c1,GHQQHTIJICNDEG-UHFFFAOYSA-N
rxn:5:194936:227284:229338,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1ccns1,MTDCCJNUNYOQPJ-UHFFFAOYSA-N
rxn:5:194936:227284:229337,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cnco1,HPTFTVZLEPGJOX-UHFFFAOYSA-N
rxn:5:180878:228613:229063,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(CC)c(F)c1,UONBJSSCXILHJT-UHFFFAOYSA-N
rxn:5:194936:228110:229337,C#Cc1ncc(-c2cc(C#N)ncc2CC)cc1-c1cnco1,FCZRHMKCWWFWOR-UHFFFAOYSA-N
rxn:5:194936:227284:229345,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1ccno1,WFRZTPLXKSZEAY-UHFFFAOYSA-N
rxn:5:181279:228009:229255,CCc1cccc(-c2ccncc2F)c1-c1ccc(C2CC2)c(F)c1,CLGIDQMOLTYDLF-UHFFFAOYSA-N
rxn:5:180878:229031:229224,C#Cc1cccc(-c2ccnn2CC)c1-c1ccc(C)cc1F,DHJSNCSBHLRXQC-UHFFFAOYSA-N
rxn:5:181285:229177:228009,CCc1cccc(-c2c(F)cncc2F)c1-c1ccc(C2CC2)c(F)c1,LSKHNMWOQFWRNB-UHFFFAOYSA-N
rxn:5:180878:228625:229224,C#Cc1cccc(-c2ccnn2CC)c1-c1ccc(CC)cc1F,VTJNMCJKEIGSPK-UHFFFAOYSA-N
rxn:5:198417:223341:223287,CNS(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1,ZKZXOMRGJHGDMS-UHFFFAOYSA-N
rxn:5:194936:223464:228292,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccnc2c1OCCO2,VYGYUMOQLIHPIT-UHFFFAOYSA-N
rxn:5:181432:228009:229255,Fc1cnccc1-c1cccc(C2CC2)c1-c1ccc(C2CC2)c(F)c1,VAEBUYHLTQFEKR-UHFFFAOYSA-N
rxn:5:198417:223341:227951,C[N+](C)(C)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1,GVDSUBHMXWJKNH-UHFFFAOYSA-O
rxn:5:198417:223341:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1,SRBNUFKNQNSXNX-UHFFFAOYSA-N
rxn:5:195638:228711:229338,Cc1cnc(C#N)c(-c2cc(C)c([N+](=O)[O-])c(-c3ccns3)c2)c1,TYGLPVFGNVTNBV-UHFFFAOYSA-N
rxn:5:180883:223446:228625,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(CC)cc1F,LHENUSVMGSBCGM-UHFFFAOYSA-N
rxn:5:198417:223331:227951,C[N+](C)(C)c1ccc(-c2ccnc3cc(-c4cc(F)c5[nH]ccc5c4)sc23)cc1,WBBFSALUVMJYPP-UHFFFAOYSA-N
rxn:5:178987:227100:228046,CCOc1cccc(-c2ccnc3c2ccn3C)c1-c1c(C)cc(C2CC2)cc1F,OCFKSWNTPBZWFZ-UHFFFAOYSA-N
rxn:5:194947:228588:228825,CC#Cc1cc(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)ccn1,ODCXBVPURLRQOQ-UHFFFAOYSA-N
rxn:5:194936:228545:229177,C#Cc1ncc(-c2cccc(CC#N)c2)cc1-c1c(F)cncc1F,OQJXFSGNTJBOIQ-UHFFFAOYSA-N
rxn:3:59937:7654:114099,Cc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc(C)c1C,ZZYASHPHGSYXHX-UHFFFAOYSA-N
rxn:3:43458:1305:97665,CCOCC(C(=O)NCC(C)(C)C(C)(F)F)n1cc(-c2cc(C)ns2)nn1,UTVOJNVNTVLNAU-UHFFFAOYSA-N
rxn:3:43458:1305:119839,CCOCC(C(=O)NCC12CCC1C2(F)F)n1cc(-c2cc(C)ns2)nn1,LLPLQMVDTXAKAO-UHFFFAOYSA-N
rxn:3:59937:6381:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C6CC6)ncn5)nn4)C2C3)cc1CC,RKCXGPKJLYSROP-UHFFFAOYSA-N
rxn:3:54545:2360:67547,Cc1cc(C2C(CCn3cc(-c4cnc(C)n4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,QFFXSLGCEKKFNP-UHFFFAOYSA-N
rxn:3:60580:1305:133296,C=CC[C@@H](C(=O)NC1CCCSCC1)n1cc(-c2cc(C)ns2)nn1,JPGHTVIJMAWGRX-WUJWULDRSA-N
rxn:3:59969:39067:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)nc(C)c5)nn4)[C@@H]2C3)ccc1C,MHWQJFWIHYFTBY-FJIJXJHWSA-N
rxn:3:59937:7655:75515,O=C(Nc1cc2ccccc2s1)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,WOYQCURKWJOYTB-UHFFFAOYSA-N
rxn:3:59937:7655:160657,O=C(Nc1ccc2c(c1)Cc1ccccc1CC2)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,YUPBHBQSQMXKFR-UHFFFAOYSA-N
rxn:3:59937:7655:104005,Cc1c(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)sc2c1CCCC2,PJQLCKLOWPHVTN-UHFFFAOYSA-N
rxn:3:59937:7654:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)ccc1C,HFQDMAKAZOMFSF-UHFFFAOYSA-N
rxn:3:59937:7655:88863,O=C(Nc1cc(=O)c2ccccc2s1)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,KUENLAZRIGLMIQ-UHFFFAOYSA-N
rxn:3:54545:1306:140179,Cc1cc(C2C(CCn3cc(-c4c(C)ccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,FOSVQBWMGLGFOK-UHFFFAOYSA-N
rxn:3:52959:39010:86939,Cc1cncc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)nn2)n1,FAWFETVAGCIPPW-UHFFFAOYSA-N
rxn:3:54545:7694:69875,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)n1,VRMDXAYIGAUDDP-UHFFFAOYSA-N
rxn:3:54545:6387:91344,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5(C)C6CCC5(C)CC6)c(C)c4)C3(F)F)nn2)n1,OVFCWAWNQBARKO-UHFFFAOYSA-N
rxn:3:52876:7694:67547,Cc1cnc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)n1,JOMDQWLXLGHGCG-UHFFFAOYSA-N
rxn:3:54545:31491:93764,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,ZRCWVSDQBGFOLB-UHFFFAOYSA-N
rxn:3:52876:7694:86939,Cc1cnc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)nn2)n1,NWOGDIUJJNPZRE-UHFFFAOYSA-N
rxn:3:54545:38306:77354,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,GQROJOLLDBQHIG-VZDIDWBNSA-N
rxn:3:52876:7654:67547,Cc1cc(C2CC2CCn2cc(-c3ncnc4ccsc34)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,QQMCQIDKGKNTTC-UHFFFAOYSA-N
rxn:3:54545:179:93764,Cc1cnc(F)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)c1,YQTHNJNZFJDURU-UHFFFAOYSA-N
rxn:3:54545:6387:69450,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5(C)CC5)c(C)c4)C3(F)F)nn2)n1,GFPPMFQYOCGSCZ-UHFFFAOYSA-N
rxn:3:52876:413:86939,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3C)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,VMOHMKJGKIABQW-UHFFFAOYSA-N
rxn:3:59937:38534:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5c6c(nn5C)CCCC6)nn4)C2C3)cc1C1CC1,DXDXNCFSEBDCLC-UHFFFAOYSA-N
rxn:3:54545:32379:93764,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,AXEOJDHTFSAHMD-UHFFFAOYSA-N
rxn:3:54545:179:121407,Cc1cnc(F)c(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)c1,DVXFKOJLQKCUNT-UHFFFAOYSA-N
rxn:3:52876:27782:86939,Cc1ccc2ncnc(-c3cn(CCC4CC4c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)nn3)c2c1,CIQXIHJLQICASB-UHFFFAOYSA-N
rxn:3:59937:31649:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)cc1C(C)C,BPYBOPHYRGISPO-UHFFFAOYSA-N
rxn:3:54545:2530:93764,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,GLLRFORMBYVXLJ-UHFFFAOYSA-N
rxn:3:59937:7654:88863,O=C(Nc1cc(=O)c2ccccc2s1)C12CCC(n3cc(-c4ncnc5ccsc45)nn3)C1C2,ZSFGCYPLKJPXRD-UHFFFAOYSA-N
rxn:3:59937:6378:160657,CCc1cc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)ncn1,HKZLMZNDWIWHJF-UHFFFAOYSA-N
rxn:3:59937:6378:166472,CCc1cc(-c2cn(C3CCC4(C(=O)Nc5ccc6oc(=O)cc(C)c6c5)CC34)nn2)ncn1,QXBHKPLKWAXNLJ-UHFFFAOYSA-N
rxn:3:59937:7654:160657,O=C(Nc1ccc2c(c1)Cc1ccccc1CC2)C12CCC(n3cc(-c4ncnc5ccsc45)nn3)C1C2,ITFPFQIAGCZMRA-UHFFFAOYSA-N
rxn:3:59937:7655:133958,O=C(Nc1scc2c1CCCC2)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,PRGBGLHWLZDVNG-UHFFFAOYSA-N
rxn:3:59937:7655:78430,O=C(Nc1ccc2ccsc2c1)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,ZNNFXNQGVJCFHO-UHFFFAOYSA-N
rxn:3:59937:7654:114205,O=C(Nc1cc2c(s1)CCOC2)C12CCC(n3cc(-c4ncnc5ccsc45)nn3)C1C2,FIKOOFCBTJKCNA-UHFFFAOYSA-N
rxn:3:59937:7655:129785,CC(C)(C)c1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)cs1,BIINPRCDHGGKJT-UHFFFAOYSA-N
rxn:3:59937:38195:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5)nn4)C2C3)cc1C1CC1,PTEZYFBNTPYWJT-UHFFFAOYSA-N
rxn:3:59937:7655:141982,COc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)cc(C)c1C,CAGAJSIPFFEZSP-UHFFFAOYSA-N
rxn:3:59937:7655:97941,Cc1csc2cc(NC(=O)C34CCC(n5cc(-c6ncnc7c6CCCC7)nn5)C3C4)ccc12,VUKZJQHINIKLOI-UHFFFAOYSA-N
rxn:3:59937:7655:107071,Cc1c(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)sc2ccccc12,LWYNEQAVNJPGMW-UHFFFAOYSA-N
rxn:3:59937:7655:135073,O=C(Nc1ccc2c(c1)CCCC2)C12CCC(n3cc(-c4ncnc5c4CCCC5)nn3)C1C2,MVFVKMQMJFSKAF-UHFFFAOYSA-N
rxn:3:59937:7655:132303,Cc1cccc2cc(NC(=O)C34CCC(n5cc(-c6ncnc7c6CCCC7)nn5)C3C4)sc12,PZQWNFHMGHUNCR-UHFFFAOYSA-N
rxn:3:54615:6373:140179,Cc1cc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n2ncnc2n1,FIWATXMXHUZKGQ-UHFFFAOYSA-N
rxn:3:61930:6387:108892,CSCC[C@H](C(=O)NC1(C(C)(C)C)CCC1)n1cc(-c2nc(C)ns2)nn1,RVKPJVXNWUVEEY-CQSZACIVSA-N
rxn:3:54545:160:140179,Cc1cc(C2C(CCn3cc(-c4sccc4C(F)(F)F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,XDYSZENANGYXQY-UHFFFAOYSA-N
rxn:3:54545:32379:86939,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,RSQDEMMZMCTYCS-UHFFFAOYSA-N
rxn:3:61918:39372:96152,CSCC[C@@H](C(=O)NC(C)C(F)(F)C(C)(C)C)n1cc(-c2cc(C)c(C)s2)nn1,UYGJNXDVLPRCCV-WMCAAGNKSA-N
rxn:3:54545:465:69450,Cc1ccnc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5(C)CC5)c(C)c4)C3(F)F)nn2)c1,UTCNRMZEFLNKHU-UHFFFAOYSA-N
rxn:3:49156:1305:124325,COCC(C(=O)NC1(Cc2cccs2)CC1)n1cc(-c2cc(C)ns2)nn1,PBKCFVKTMIGOBQ-UHFFFAOYSA-N
rxn:3:54545:30464:86939,Cc1cc(C2C(CCn3cc(-c4cn(C)nc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,KMINPOHZTBHVLL-UHFFFAOYSA-N
rxn:3:61918:1305:113520,CSCC[C@@H](C(=O)NCC1(C(C)(F)F)CCC1)n1cc(-c2cc(C)ns2)nn1,UGRDNIMBBXEGPT-AWEZNQCLSA-N
rxn:3:59937:6384:85539,CCC1(C(C)NC(=O)C23CCC(n4cc(-c5ncnc6sccc56)nn4)C2C3)CC1,NTICYDUGDLVIHC-UHFFFAOYSA-N
rxn:3:52876:1305:96959,CCC(NC(=O)c1ncc(C2CC2CCn2cc(-c3cc(C)ns3)nn2)cc1C)C1CSC1,XWUUOQPALLJGOH-UHFFFAOYSA-N
rxn:3:54545:1305:76321,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC(C)C5CCCCCCC5)c(C)c4)C3(F)F)nn2)sn1,WDTHONCGQBKYHH-UHFFFAOYSA-N
rxn:3:54545:7141:85341,Cc1cc(C2C(CCn3cc(-c4cncc5c4cnn5C)nn3)C2(F)F)cnc1C(=O)NC1CC2CCC1(C)C2(C)C,JAWXVAUNLIHWJP-UHFFFAOYSA-N
rxn:3:54545:1305:78239,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(c6ccco6)CCCC5)c(C)c4)C3(F)F)nn2)sn1,SXBIAMSRYKZSHB-UHFFFAOYSA-N
rxn:3:61918:1305:99675,CSCC[C@@H](C(=O)NC1CCC2CC1C2)n1cc(-c2cc(C)ns2)nn1,QAKPGTWTTOKLCR-OXCCAUKLSA-N
rxn:3:61918:1305:92992,CSCC[C@@H](C(=O)NCC1(C(C)C)CC1)n1cc(-c2cc(C)ns2)nn1,SPQXRBLZQLDDDZ-HNNXBMFYSA-N
rxn:3:54545:7399:71573,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C(C)C,OSJXEGADQHYZIJ-UHFFFAOYSA-N
rxn:3:61918:5439:83692,CSCC[C@@H](C(=O)NC1C2CCCC1CC2)n1cc(-c2csnc2C)nn1,STJIFZKUVSBCDQ-WCNMNQKQSA-N
rxn:3:54545:179:86939,Cc1cnc(F)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,ZFSMLKAJELILBS-UHFFFAOYSA-N
rxn:3:59937:32379:120535,Cc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)ccc1C(C)C,YDZNMIUVEPGYQO-UHFFFAOYSA-N
rxn:3:52876:1305:90337,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4C5(CC5)C45CC5)c(C)c3)nn2)sn1,CUJLKCRRKVMOHU-UHFFFAOYSA-N
rxn:3:59937:7698:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6c5ccn6C)nn4)C2C3)cc1CC,VKCOVXQKAMLUMQ-UHFFFAOYSA-N
rxn:3:54545:1305:91725,CCOC(CNC(=O)c1ncc(C2C(CCn3cc(-c4cc(C)ns4)nn3)C2(F)F)cc1C)C(C)(C)C,AKMHLKFHTOCVMG-UHFFFAOYSA-N
rxn:3:52876:38356:140179,Cc1cc(C2CC2CCn2cc(-c3cccc4cnccc34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,QJTBEYQGCQCRBP-UHFFFAOYSA-N
rxn:3:59937:31346:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1C(C)C,CZIRCZVNCSHXIP-UHFFFAOYSA-N
rxn:3:52876:1305:103392,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC[C@H](c4ccccc4)C(C)C)c(C)c3)nn2)sn1,IWCDHCXTYOBNCY-DWJCEPTDSA-N
rxn:3:54615:7654:86939,Cc1cc(C2C(CCn3cc(-c4ncnc5ccsc45)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,XIENWKZVWXGGTQ-UHFFFAOYSA-N
rxn:3:54545:38195:140091,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC(C5)S6)c(C)c4)C3(F)F)nn2)c1,IRMWSNJMLKYDSJ-UHFFFAOYSA-N
rxn:3:54615:39780:86939,Cc1cc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)ncn1,AWMDGZUVYMHVMB-UHFFFAOYSA-N
rxn:3:59937:7654:97941,Cc1csc2cc(NC(=O)C34CCC(n5cc(-c6ncnc7ccsc67)nn5)C3C4)ccc12,MJTMOCVADGEMMI-UHFFFAOYSA-N
rxn:3:54615:38195:94493,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCCC(C)(C)C5CC5)c(C)c4)C3(F)F)nn2)c1,BDSDAJMBZQGQAQ-UHFFFAOYSA-N
rxn:3:54545:39010:114254,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC5C6C7)c(C)c4)C3(F)F)nn2)n1,KZAVTYQOFBRZHT-UHFFFAOYSA-N
rxn:3:52876:39010:132123,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C4CC4(F)F)c(C)c3)nn2)n1,XRIHSNTYBAHWIK-UHFFFAOYSA-N
rxn:3:52876:1305:88065,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(C4(C)CC4)C4(C)CC4)c(C)c3)nn2)sn1,QJXGKKQFVSOULV-UHFFFAOYSA-N
rxn:3:59937:7697:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6c(C)csc56)nn4)C2C3)cc1C(C)C,KVTRBDTZSOTTGY-UHFFFAOYSA-N
rxn:3:54545:7141:67547,Cc1cc(C2C(CCn3cc(-c4cncc5c4cnn5C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,WRANBCNHZJGUEF-UHFFFAOYSA-N
rxn:3:52876:1305:74063,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(CC(C)C)c4csc5ccccc45)c(C)c3)nn2)sn1,CBIQBDRJUUJZLM-UHFFFAOYSA-N
rxn:3:54615:31649:86939,Cc1cc(C2C(CCn3cc(-c4cccn5cncc45)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,UDKKDKDGLWLXOM-UHFFFAOYSA-N
rxn:3:59937:381:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CF)nn4)C2C3)cc1CC,HQYHEPVJYZYHOR-UHFFFAOYSA-N
rxn:3:54545:38534:86939,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C)CCCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,QRESJUCFBTXHQG-UHFFFAOYSA-N
rxn:3:59937:38534:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5c6c(nn5C)CCCC6)nn4)C2C3)ccc1C,JIAFNSUTSRMYJO-UHFFFAOYSA-N
rxn:3:59969:7654:87956,O=C(Nc1ccc(C2CC2)c(C2CC2)c1)[C@@]12C[C@@H](n3cc(-c4ncnc5ccsc45)nn3)[C@@H]1C2,GCWQBMKYQMXSAQ-WSNOQYBDSA-N
rxn:3:59937:3654:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6sc(-c7ccccc7)cc56)nn4)C2C3)cc1C1CC1,RZKSENHWHOQBFB-UHFFFAOYSA-N
rxn:3:59937:27782:131621,COc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(C)cc56)nn4)C2C3)cc1C1CC1,OWUUNFXNJFDQIH-UHFFFAOYSA-N
rxn:3:59969:6384:111877,O=C(Nc1cc(C2CC2)cs1)[C@@]12C[C@@H](n3cc(-c4ncnc5sccc45)nn3)[C@@H]1C2,YMPCQDBEFGBLOP-PXARDIRTSA-N
rxn:3:54545:39010:105364,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7(C)C5CCC76C)c(C)c4)C3(F)F)nn2)n1,KSXCGMNWIBIKNP-UHFFFAOYSA-N
rxn:3:54545:31525:72859,CCc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC4(C(C)(F)F)CC4)c(C)c3)C2(F)F)nn1,YLIUBQOOQJEWIM-UHFFFAOYSA-N
rxn:3:59937:428:93475,Cc1nc2ncnc(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCCC7)CC45)nn3)c2nc1C,WCAQJTAJFAENGC-UHFFFAOYSA-N
rxn:3:54545:39010:86076,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CC(C)(C)CC(F)(F)C5)c(C)c4)C3(F)F)nn2)n1,BSNASWKUPKXNRU-UHFFFAOYSA-N
rxn:3:54545:39010:124451,CCC1CC(C)(NC(=O)c2ncc(C3C(CCn4cc(-c5cncc(C)n5)nn4)C3(F)F)cc2C)C1(C)C,QTALRLJGVVJMLJ-UHFFFAOYSA-N
rxn:3:59969:7654:80790,CSc1cccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccsc56)nn4)[C@@H]2C3)c1,FXCLYVAFEQTOMK-OXTHUFEASA-N
rxn:3:59937:38356:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cccc6cnccc56)nn4)C2C3)cc1CC,SUJQWXLPQHKOHV-UHFFFAOYSA-N
rxn:3:52876:32379:67547,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,XOKVPEBZMDQMKF-UHFFFAOYSA-N
rxn:3:52876:31525:140179,CCc1ccncc1-c1cn(CCC2CC2c2cnc(C(=O)NCC(C)C(C)(C)C)c(C)c2)nn1,IMDWFUNLYGXPSF-UHFFFAOYSA-N
rxn:3:54545:6384:67547,Cc1cc(C2C(CCn3cc(-c4ncnc5sccc45)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,GDGSGPRSHPRRQF-UHFFFAOYSA-N
rxn:3:61930:37866:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2ccc(F)nc2F)nn1)OC,XSLVXDFRAXISAA-LLVKDONJSA-N
rxn:3:61918:1305:96834,COCC1(NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CCOC1,ALXKSOQIAXZOSZ-MBIQTGHCSA-N
rxn:3:61930:1305:118680,CO[C@H]1C[C@@H](NC(=O)[C@@H](CCSC)n2cc(-c3cc(C)ns3)nn2)C1,IEFXBWMTJHJXKS-MBNYWOFBSA-N
rxn:3:61918:1305:122549,CSCC[C@@H](C(=O)N[C@H](C)C1COC1)n1cc(-c2cc(C)ns2)nn1,URYJUEDQYKQDCT-RISCZKNCSA-N
rxn:3:61918:1305:68373,CSCC[C@@H](C(=O)NCC1(C)CSC1)n1cc(-c2cc(C)ns2)nn1,AEYJXGOJQDPPDZ-ZDUSSCGKSA-N
rxn:3:54545:38195:122364,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C)(C5)C6(C)C)c(C)c4)C3(F)F)nn2)c1,CIDMHUTZHKXKNJ-UHFFFAOYSA-N
rxn:3:56329:1305:110509,Cc1cc(-c2cn(CC3CC3c3cnc(C(=O)N[C@H]4C[C@@H](C(C)(F)F)C4(C)C)c(C)c3)nn2)sn1,NSSZQWNJWPKVPR-MZZRDLGESA-N
rxn:3:54545:39010:113406,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCCC5C6)c(C)c4)C3(F)F)nn2)n1,PKHCAYRRJMMOHQ-UHFFFAOYSA-N
rxn:3:54545:39010:130458,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(F)(F)C56CCC6)c(C)c4)C3(F)F)nn2)n1,DVQFICKDOYXYON-UHFFFAOYSA-N
rxn:3:54545:38195:70390,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)CC(C)(C)C5)c(C)c4)C3(F)F)nn2)c1,GWVMYUVAMOZCSB-UHFFFAOYSA-N
rxn:3:61918:1305:84501,COC[C@H](NC(=O)[C@H](CCSC)n1cc(-c2cc(C)ns2)nn1)C(C)C,VIRHJWSEPFUCHP-GJZGRUSLSA-N
rxn:3:52876:39010:102307,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CCC(C)C4(C)C)c(C)c3)nn2)n1,NTSBWRGDTQHKBS-UHFFFAOYSA-N
rxn:3:49156:1305:114807,COCC(C(=O)N[C@H](c1ccco1)C(C)C)n1cc(-c2cc(C)ns2)nn1,BETRRHSNARXFPZ-JRZJBTRGSA-N
rxn:3:59937:7401:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)ccc1C1CC1,DCPVGSMTABPYSJ-UHFFFAOYSA-N
rxn:3:59937:17:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C(F)F)c5)nn4)C2C3)ccc1C,MOEXSUCEIREDBH-UHFFFAOYSA-N
rxn:3:59842:31525:103193,CCc1ccncc1-c1cn([C@H]2C=CC[C@H](C(=O)Nc3ccc(C)c(SC)c3)C2)nn1,CKUWGEOHZOYXIO-ICSRJNTNSA-N
rxn:3:59937:30489:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1SC,RHPHBGKLSWHZCY-UHFFFAOYSA-N
rxn:3:59842:30489:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cnn(C)c4C4CC4)nn3)C2)ccc1C,YUXPICNMDPLBOM-HKUYNNGSSA-N
rxn:3:52876:7694:93764,Cc1cnc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)C(C)(C)C4)c(C)c3)nn2)n1,RPMAZDMCJMKPQP-UHFFFAOYSA-N
rxn:3:43417:32201:103193,CSc1cc(NC(=O)C2CC=CC(n3cc(-c4cncc(C(C)C)c4)nn3)C2)ccc1C,XAAYTMGKCXLUPF-UHFFFAOYSA-N
rxn:3:59937:7654:125666,Cc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc(C(C)C)c1C,YRJZCHCZJZKEOB-UHFFFAOYSA-N
rxn:3:59937:6384:125666,Cc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6sccc56)nn4)C2C3)cc(C(C)C)c1C,UOWKCFFYZASXKW-UHFFFAOYSA-N
rxn:3:59937:14045:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)ccc1C,HYZYCBIIDMFBHW-UHFFFAOYSA-N
rxn:3:59969:7655:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6c5CCCC6)nn4)[C@@H]2C3)cc1CC,BDHIQUFBVNHHDP-CLLDFNAGSA-N
rxn:3:59842:413:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cncc(C)c4C)nn3)C2)ccc1C,CMEOEEVWWTVNST-ICSRJNTNSA-N
rxn:3:59937:7401:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1SC,JIUJHTHTTSMTSY-UHFFFAOYSA-N
rxn:3:59937:7692:98272,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(CC)c6)CC45)nn3)ncnc2s1,BAMRWZSXAAWMMG-UHFFFAOYSA-N
rxn:3:54545:37814:93764,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,HTWBJKHMZDGQOZ-UHFFFAOYSA-N
rxn:3:59937:7655:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)ccc1C,YMSBUBMIGPTFGA-UHFFFAOYSA-N
rxn:3:59937:30489:131621,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1C1CC1,ZVQRCWCXSDCDLZ-UHFFFAOYSA-N
rxn:3:59937:7654:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc1C(C)C,NQLPBINSIYPWJG-UHFFFAOYSA-N
rxn:3:59937:32254:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)ccc1C,GOQGCQBDZPRIPK-UHFFFAOYSA-N
rxn:3:52876:5439:103495,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC(OC(C)C)C(C)(C)C,VUYFWXJIOUONCY-UHFFFAOYSA-N
rxn:3:59937:31649:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)cc1CC,MAWZGHYLGHQAKF-UHFFFAOYSA-N
rxn:3:59937:31525:102514,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc(OC)c(SC)c4)CC23)nn1,PIIJCSLAWFNXRJ-UHFFFAOYSA-N
rxn:2:90510:145209,Cc1cc(-c2ccc(C(C)NCc3ncc(C(C)(C)C)o3)s2)cc2cnn(C)c12,WNMWWKKFPJHYLI-UHFFFAOYSA-N
rxn:2:81567:145209,Cc1cc(-c2ccc(C(C)NCCc3cn4c(C)csc4n3)s2)cc2cnn(C)c12,RRDMFBARNLDLCP-UHFFFAOYSA-N
rxn:2:109218:145209,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)[nH]c2c1,GMWOCLKQAXTIIT-UHFFFAOYSA-N
rxn:2:103485:145209,COc1cccc2c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c[nH]c12,FCGGVDSOWSLLFF-UHFFFAOYSA-N
rxn:2:103946:145209,COc1ccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C1CC1,YIMFLHYCWPKLNH-UHFFFAOYSA-N
rxn:2:100287:145209,Cc1cc(-c2ccc(C(C)NCC3CC3c3nc[nH]n3)s2)cc2cnn(C)c12,ILAMKUBPGMTWLY-UHFFFAOYSA-N
rxn:2:118833:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3c(s2)CCCC3)s1,GETABOPKTFGKKK-UHFFFAOYSA-N
rxn:2:134866:145209,CCc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n[nH]1,XZGCSIMUCJZWGU-UHFFFAOYSA-N
rxn:2:71886:145209,COc1cccc2[nH]cc(CCNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c12,TXRLFADDNQDJCD-UHFFFAOYSA-N
rxn:2:141979:145209,Cc1c[nH]c2cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)ccc12,XFALUOYXDAZAST-UHFFFAOYSA-N
rxn:2:77319:145209,Cc1cc(-c2ccc(C(C)NCc3nc4c(s3)CC(C)CC4)s2)cc2cnn(C)c12,IULQFWMZNYMSMP-UHFFFAOYSA-N
rxn:2:90788:145209,COc1cc(C)ccc1OCCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,ZVUPQUXNUDJLGN-UHFFFAOYSA-N
rxn:2:95129:145209,Cc1cn2cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2s1,AVBBEQHKFDXHHY-UHFFFAOYSA-N
rxn:2:66393:145209,CCc1cccc2c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c[nH]c12,OLNCGBDXNLPQKY-UHFFFAOYSA-N
rxn:2:66515:145209,Cc1cc(-c2ccc(C(C)NCc3cn4cccc(C)c4n3)s2)cc2cnn(C)c12,XLMUCTUWZWJGAG-UHFFFAOYSA-N
rxn:2:135604:145209,COc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)ccc1C1CC1,KEDLOIIKHPKQBS-UHFFFAOYSA-N
rxn:2:134199:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4n[nH]c5ccccc45)s3)c12,IIIXHBNMKRILAO-UHFFFAOYSA-N
rxn:2:137297:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2c[nH]c3ccsc23)s1,SIAWPPCZDMOLPF-UHFFFAOYSA-N
rxn:2:133182:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4ccc5cn[nH]c5c4)s3)c12,VODRNCUZKULPPQ-UHFFFAOYSA-N
rxn:2:118279:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4cscn4)s3)c12,RPQIRISPYOJBEW-UHFFFAOYSA-N
rxn:2:142139:116388,CC(=O)c1cc(C#CCSC(C)NCCCc2cnn(C)c2C)cs1,TVXQJMUBERDQLY-UHFFFAOYSA-N
rxn:2:96388:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCC#Cc4nccs4)s3)c12,WFGNYBYXBUKPBP-UHFFFAOYSA-N
rxn:2:97024:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCC#Cc4cscn4)s3)c12,DQJAPVRMFVNHNW-UHFFFAOYSA-N
rxn:2:125845:78696,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(C(C)(C)C)c1,BCTBCKYFIWISNI-UHFFFAOYSA-N
rxn:2:85055:124690,CC(=O)c1sccc1C#CCSC(C)NCCC1CC1c1cn(C)nc1C,SPLNXPXYLAEGIB-UHFFFAOYSA-N
rxn:2:72200:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4nnc[nH]4)s3)c12,RWICYYKAKVXYJF-UHFFFAOYSA-N
rxn:2:96712:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4ccsn4)s3)c12,RTGJRXZERSLSCR-UHFFFAOYSA-N
rxn:2:69022:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCc4ncc[nH]4)s3)c12,YNTSZDQGGAMRKG-UHFFFAOYSA-N
rxn:2:122468:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCc4cscn4)s3)c12,RDCQOYBLUBIPLC-UHFFFAOYSA-N
rxn:2:66358:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCc4ccn[nH]4)s3)c12,GWKVVOXUOHHQOC-UHFFFAOYSA-N
rxn:2:121498:101558,CSCCC(NCC(F)(F)c1ccn[nH]1)c1ccc2c(c1)CCCS2,BAHGDRFSLNNQBD-UHFFFAOYSA-N
rxn:2:122468:168163,Cc1cncnc1-c1ccc(C(C)NCCCCc2cscn2)s1,HCMARAWVQXXRRG-UHFFFAOYSA-N
rxn:2:96707:137856,CCc1cc(-c2cc(NC(C)SCCC#Cc3ccsc3C(C)=O)[nH]n2)ccc1OC,NOVBYNAZZVSBKX-UHFFFAOYSA-N
rxn:2:71886:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCCc4c[nH]c5cccc(OC)c45)s3)c2c1,FHNCEZAXMDJFKB-UHFFFAOYSA-N
rxn:2:117637:111069,CCc1ncc(CCNC(C)SCCC#Cc2csc(C(C)=O)c2)s1,AKKKIWWJNPGSQQ-UHFFFAOYSA-N
rxn:2:139105:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCC#Cc4ncc[nH]4)s3)c12,YQQNKLAPNZYMAW-UHFFFAOYSA-N
rxn:2:106162:145209,Cc1cc(-c2ccc(C(C)NCc3ncc(-c4cc[nH]c4)[nH]3)s2)cc2cnn(C)c12,ABDVGDYJZKVNKI-UHFFFAOYSA-N
rxn:2:114914:145209,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cn2c1,VIQWVLBCZZRPIV-UHFFFAOYSA-N
rxn:2:93935:145209,Cc1cccc2c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c[nH]c12,HPOQCZDAJXXKKQ-UHFFFAOYSA-N
rxn:2:109584:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCCc4c[nH]c5cc(C)cc(C)c45)s3)c2c1,AEQLDSKJRXZCIR-UHFFFAOYSA-N
rxn:2:70155:145209,Cc1nn2cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2s1,GQSPFOUZNFQWFO-UHFFFAOYSA-N
rxn:2:124807:145209,Cc1ccc2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cn2c1,HZBCCLYHRBKYNC-UHFFFAOYSA-N
rxn:2:101490:145209,Cc1cc(-c2ccc(C(C)NCc3cn4c5c(sc4n3)CCC5)s2)cc2cnn(C)c12,LSJQRLGRPKNXTM-UHFFFAOYSA-N
rxn:2:80018:145209,CCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C2CC2)n1,DESOJYPRWAWRRL-UHFFFAOYSA-N
rxn:2:134082:145209,COc1ccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C,AEPKOVASWLEZHH-UHFFFAOYSA-N
rxn:2:138177:145209,CCC(C)c1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)no1,RWUSWRCXQGXSJU-UHFFFAOYSA-N
rxn:2:108285:145209,Cc1ccsc1-c1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)s1,PGBHQSDQYYMNAR-UHFFFAOYSA-N
rxn:2:118855:145209,CCOc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nn1C,KCTJZOJXTBHRLY-UHFFFAOYSA-N
rxn:2:70178:145209,Cc1cc(-c2ccc(C(C)NCc3cnc4ccccc4n3)s2)cc2cnn(C)c12,XPKKOPZFQDAVMK-UHFFFAOYSA-N
rxn:2:83604:145452,CC(NCC1N=N1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,VXBBGPNEDGMYAC-UHFFFAOYSA-N
rxn:2:156787:113626,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3cc[nH]c3)s2)nc(C2CC2)n1,CDSQOWZUQRLINZ-UHFFFAOYSA-N
rxn:2:104668:145452,Cc1ccncc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,NUAPBUTZVRQYOU-UHFFFAOYSA-N
rxn:2:75451:145452,CC(NCCc1csc(C2CC2)n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,RZNGEELHJOWSMP-UHFFFAOYSA-N
rxn:2:69951:159258,COc1ccc(C#CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)c(C)c1,IYLXFMKEGZEZJW-UHFFFAOYSA-N
rxn:2:91909:165180,Cc1cscc1C#CCNC(C)c1ccc(-c2ccc3ncoc3c2)s1,PPQUZHNXFOWBOX-UHFFFAOYSA-N
rxn:2:121012:169604,COc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nn1C,CVUMEBKZTQZYMR-UHFFFAOYSA-N
rxn:2:103288:145452,CN=S(C)(=O)CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,PZGMDLIJWUTSJK-UHFFFAOYSA-N
rxn:2:136005:166336,CCn1nc(CC2CC2)cc1CNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,QMBXGLPMFQQEPP-UHFFFAOYSA-N
rxn:2:118607:114159,CC(NCC#Cc1nccc2sccc12)c1csc(-c2ccncc2)c1,WLUYCESHVZWPCE-UHFFFAOYSA-N
rxn:2:91330:169604,CCc1coc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c1,HKJBWDGNEUCQDQ-UHFFFAOYSA-N
rxn:2:72956:169604,CCCOc1cc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nn1C,RRYBZZUPRRNNBR-UHFFFAOYSA-N
rxn:2:70533:111069,CC(=O)c1cc(C#CCCSC(C)NCC2CC2c2ccc3ncsc3c2)cs1,CNZKZUFAVYAXRL-UHFFFAOYSA-N
rxn:2:105888:157840,CC(Nc1cc(-c2cccs2)no1)c1cnc(-c2ccc3ncccc3c2)s1,PRHQOTKWTOOVOV-UHFFFAOYSA-N
rxn:2:108829:171510,CCC(NCCC#Cc1cscc1C)c1ccc(-c2ccc3ncsc3c2)s1,ZWJXWXLQXSRMGL-UHFFFAOYSA-N
rxn:2:81215:166234,COc1cc(CNC(C)c2cnc(-c3ccc4ncsc4c3)s2)sn1,VCGVKZJTDMMUGM-UHFFFAOYSA-N
rxn:2:130843:156548,CC(NCC#Cc1nccc2occc12)c1ccc(-c2cccc3nsnc23)s1,YECPYEWLBDWUNA-UHFFFAOYSA-N
rxn:2:117743:159258,Cc1ccnc(C#CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)n1,YBKWOKLLWQIDDF-UHFFFAOYSA-N
rxn:2:75721:169604,CC(Nc1ccnc(-c2ccccn2)c1)c1ccc(-c2ccc3ncsc3c2)s1,DBJNLQOQTWBGBJ-UHFFFAOYSA-N
rxn:2:80018:159258,CCc1cc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)nc(C2CC2)n1,AUOPXUICFBAVGJ-UHFFFAOYSA-N
rxn:2:163405:145209,Cc1cc(-c2ccc(C(C)NCCc3cn4c(C)nc(CC(C)C)cc4n3)s2)cc2cnn(C)c12,YKHDSNFCDIBYOH-UHFFFAOYSA-N
rxn:2:113674:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C4CC4)nc(C4CC4)n3)s2)cc2cnn(C)c12,MKMDERQVGZXUCD-UHFFFAOYSA-N
rxn:2:93685:145209,CCC(C)c1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)co1,FKUXFSWTHJRTCN-UHFFFAOYSA-N
rxn:2:110424:145209,Cc1cc(-c2ccc(C(C)NCc3cc(-c4ccc[nH]4)n[nH]3)s2)cc2cnn(C)c12,BKHVOBGZBLAYPP-UHFFFAOYSA-N
rxn:2:86444:145209,Cc1cc(-c2ccc(C(C)NCc3c[nH]c(C4CCCC4)n3)s2)cc2cnn(C)c12,ITSWTBFUOLAZGC-UHFFFAOYSA-N
rxn:2:85379:145209,COc1ccc(C)cc1OCCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,FQOMETKJKKVNRA-UHFFFAOYSA-N
rxn:2:76453:145209,Cc1cc(-c2ccc(C(C)NCc3cnc4c(c3)COCC4)s2)cc2cnn(C)c12,OEQBGPHKOBSMDI-UHFFFAOYSA-N
rxn:2:109924:145209,COc1cc(C)[nH]c(=O)c1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,TXKKCICIOJELTI-UHFFFAOYSA-N
rxn:2:84444:145209,Cc1sc2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cn2c1C,JQWHDTYRWLUYBA-UHFFFAOYSA-N
rxn:2:106227:145209,Cc1ccn2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc2c1,DMQHEHMPLGWKPK-UHFFFAOYSA-N
rxn:2:85085:145209,Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)sc1C(C)F,XLPDUHLBHZNVSU-UHFFFAOYSA-N
rxn:2:81768:145209,CCc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)ccc1OC,WQHNVEFMMIMFNZ-UHFFFAOYSA-N
rxn:2:89329:145209,Cc1cc(-c2ccc(C(C)NCc3ccc(C(C)C)[nH]3)s2)cc2cnn(C)c12,JTBIUFYJOAWACP-UHFFFAOYSA-N
rxn:2:103715:145209,Cc1ccc2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cn2n1,ACJMRLDJLYUVKZ-UHFFFAOYSA-N
rxn:2:85041:145209,CCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc(C)n1,HALBZMYUELGGTR-UHFFFAOYSA-N
rxn:2:136916:145209,CCn1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)ccc1=O,KTNNMIYPGDLCOI-UHFFFAOYSA-N
rxn:2:142150:145209,CSc1nccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,RISMGGQKNFLAEI-UHFFFAOYSA-N
rxn:2:66976:83653,CC1C(F)(F)C12CCC(Nc1ncon1)CC2,JLQKOOLVIQNAIH-UHFFFAOYSA-N
rxn:2:119262:145209,Cc1sc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C(C)C,CEQZCNYKLXXAQS-UHFFFAOYSA-N
rxn:2:110892:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C)n1,WTVMBZQYWNLESQ-UHFFFAOYSA-N
rxn:2:139349:145209,CCc1ccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1,QEVUBYMBOLXDJN-UHFFFAOYSA-N
rxn:2:123574:145209,COCc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c[nH]1,OOPHBMBICNIFJC-UHFFFAOYSA-N
rxn:2:127937:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3c(s2)CSC3)s1,FOOBVJXTGFHXPZ-UHFFFAOYSA-N
rxn:2:90834:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2cc3c(s2)CCC3)s1,NDCCTHBHTWOXGO-UHFFFAOYSA-N
rxn:2:70632:145209,Cc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C,QGENOPLGSWFEOO-UHFFFAOYSA-N
rxn:2:88602:145209,CSCc1nnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)[nH]1,BDVUFNRLZWPXPX-UHFFFAOYSA-N
rxn:2:126914:145209,Cc1cc(-c2ccc(C(C)NCc3c[nH]c(C(C)C)n3)s2)cc2cnn(C)c12,LAHHYOCWAMILFH-UHFFFAOYSA-N
rxn:2:72001:145209,CCc1[nH]c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C,CGSIZJUXKNAEKE-UHFFFAOYSA-N
rxn:2:128153:68807,Cc1ccsc1-c1ccc(C(C)NCc2onc3ncoc23)s1,KFJBIUYLGXBGDL-UHFFFAOYSA-N
rxn:2:127937:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2cc3c(s2)CSC3)s1,MMHRXQJHJJLQMB-UHFFFAOYSA-N
rxn:2:134650:145209,CCCn1cnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,VLPVWYMJPHTZKO-UHFFFAOYSA-N
rxn:2:129573:145209,CCc1cccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,UNFIUYRBGJTOIW-UHFFFAOYSA-N
rxn:2:127937:133780,CC(=O)c1ccc(C#CCSC(C)NCc2cc3c(s2)CSC3)s1,PSRFZLRHMFZDSO-UHFFFAOYSA-N
rxn:2:131378:145209,CCc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c[nH]1,MASNNDMYYMLDTD-UHFFFAOYSA-N
rxn:2:122488:133780,CC(=O)c1ccc(C#CCSC(C)NCC2CCc3nn(C)cc3C2)s1,KXXXAPVUYFKATE-UHFFFAOYSA-N
rxn:2:116000:133780,CC(=O)c1ccc(C#CCSC(C)NCC2CCc3c(cnn3C)C2)s1,JAARHRPVDNQVEQ-UHFFFAOYSA-N
rxn:2:118433:145209,Cc1cc(-c2ccc(C(C)NCCCc3ncc[nH]3)s2)cc2cnn(C)c12,FHOUNNDJUMFXPA-UHFFFAOYSA-N
rxn:2:133330:145209,COCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n[nH]1,WTSISXJOZLVTSI-UHFFFAOYSA-N
rxn:2:81709:145209,Cc1cc(-c2ccc(C(C)NCc3n[nH]c(C(C)C)n3)s2)cc2cnn(C)c12,KMYGPMZHVJEMCP-UHFFFAOYSA-N
rxn:2:103729:145209,CCCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n[nH]1,OSEBPUYPSQJZSM-UHFFFAOYSA-N
rxn:2:124785:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C(C)C)c[nH]3)s2)cc2cnn(C)c12,LGGIGZXGPALKFT-UHFFFAOYSA-N
rxn:2:107653:145209,COc1cncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,GOSPIJBTFQAANJ-UHFFFAOYSA-N
rxn:2:149894:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1,HQAGUJKXSPYCOM-UHFFFAOYSA-N
rxn:2:102393:129212,CC(Nc1cc(-c2ccc[nH]2)n[nH]1)SCCCCc1ccc2c(c1)CCC2=O,SUTWQFGRUOFKFI-UHFFFAOYSA-N
rxn:2:102393:148717,CC(Nc1cc(-c2ccc[nH]2)n[nH]1)SCCC1CC1c1ccc2c(c1)CCC2=O,AUSRAWNNLVCHDF-UHFFFAOYSA-N
rxn:2:160183:164352,CC(Nc1nc2cc3ccccc3cc2c(=O)[nH]1)SCC#Cc1cccc2c1CCC2=O,QOZNLSVAIVBRPE-UHFFFAOYSA-N
rxn:2:157019:135163,CC(=O)c1ccccc1C#CCCSC(C)Nc1nc2cc3[nH]c(C)nc3cc2c(=O)[nH]1,QTQMNWPIZZXGQR-UHFFFAOYSA-N
rxn:2:149099:140121,CC(=O)c1cccc(C#CCSC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)c1,CWGOHBKSARHCRG-UHFFFAOYSA-N
rxn:2:157019:146388,Cc1nc2cc3c(=O)[nH]c(NC(C)SCC#Cc4ccc5c(c4)CCC(=O)C5)nc3cc2[nH]1,LQRYYSPLLHWQNS-UHFFFAOYSA-N
rxn:2:116377:129212,CC(Nc1cc(-c2ccn[nH]2)n[nH]1)SCCCCc1ccc2c(c1)CCC2=O,RXEYMYWJHUODHJ-UHFFFAOYSA-N
rxn:2:116377:148717,CC(Nc1cc(-c2ccn[nH]2)n[nH]1)SCCC1CC1c1ccc2c(c1)CCC2=O,QPRLGDGIWTYTPR-UHFFFAOYSA-N
rxn:2:157019:150565,CC(=O)c1ccc(C#CCSC(C)Nc2nc3cc4[nH]c(C)nc4cc3c(=O)[nH]2)c(C)c1,AHTIGBPLLISBPM-UHFFFAOYSA-N
rxn:2:165873:74416,CC(Nc1nc2[nH]c3c(c2c(=O)[nH]1)CCCC3)SCCCc1cccc2c1CCC2=O,VVKMXYMWFQKHJO-UHFFFAOYSA-N
rxn:2:143032:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1cc(=O)[nH]c(-c2ccccn2)n1,OCAAIRRIFLOQCF-UHFFFAOYSA-N
rxn:2:159507:164352,CC(Nc1nc2[nH]c(-c3ccccc3)cc2c(=O)[nH]1)SCC#Cc1cccc2c1CCC2=O,UCGPMOFPNOHOAV-UHFFFAOYSA-N
rxn:2:66358:133780,CC(=O)c1ccc(C#CCSC(C)NCCCCc2ccn[nH]2)s1,YELWHIGOIXREHL-UHFFFAOYSA-N
rxn:2:157019:164352,Cc1nc2cc3c(=O)[nH]c(NC(C)SCC#Cc4cccc5c4CCC5=O)nc3cc2[nH]1,CBETXADSOCUQDZ-UHFFFAOYSA-N
rxn:2:144340:137856,CC(=O)c1sccc1C#CCCSC(C)NC(C)c1cc(=O)[nH]c(-c2ccccn2)n1,HHUSTNXOIVLWTQ-UHFFFAOYSA-N
rxn:2:149894:164352,CC(Nc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)SCC#Cc1cccc2c1CCC2=O,BNJJHOPGLQOLOR-UHFFFAOYSA-N
rxn:2:160183:160388,CC(=O)c1ccc(C)c(C#CCSC(C)Nc2nc3cc4ccccc4cc3c(=O)[nH]2)c1,SPKXIBGUJATVJI-UHFFFAOYSA-N
rxn:2:150248:74416,COc1ccc2c(=O)[nH]c(NC(C)SCCCc3cccc4c3CCC4=O)nc2c1,DUDCBZXNFDOTRB-UHFFFAOYSA-N
rxn:2:137887:164352,Cc1cc2c(=O)[nH]c(NC(C)SCC#Cc3cccc4c3CCC4=O)nc2s1,KONFSAQKCOLIJS-UHFFFAOYSA-N
rxn:2:124590:145209,Cc1cc(-c2ccc(C(C)NCc3cc(CC4CC4)on3)s2)cc2cnn(C)c12,MAHWEVBZBWTBIR-UHFFFAOYSA-N
rxn:2:117291:145209,Cc1cc(-c2ccc(C(C)NCc3cc(-c4ccco4)n(C)n3)s2)cc2cnn(C)c12,LCDBQVNPBNRQQK-UHFFFAOYSA-N
rxn:2:78217:145209,Cc1c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cnc2c1CCC2,JAGNYKZMMLWIKC-UHFFFAOYSA-N
rxn:2:122931:145209,Cc1cc(-c2ccc(C(C)NCc3ccnc(N(C)C)n3)s2)cc2cnn(C)c12,YSOGQAJEDNRQSY-UHFFFAOYSA-N
rxn:2:88120:145209,CCc1ccc2oc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2c1,ISYXGYKKUNCTJY-UHFFFAOYSA-N
rxn:2:115040:145209,Cc1cc(-c2ccc(C(C)NCCc3nc(C)n4ccccc34)s2)cc2cnn(C)c12,FWVXUOGCBVGQPX-UHFFFAOYSA-N
rxn:2:131848:145209,CCc1ccnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c1,OLRQMVJCXQEZOL-UHFFFAOYSA-N
rxn:2:127558:145209,Cc1cc(-c2ccc(C(C)NCCOc3ncccn3)s2)cc2cnn(C)c12,OGINUHUQAGCAPW-UHFFFAOYSA-N
rxn:2:140276:116388,CC(=O)c1cc(C#CCSC(C)NCCCc2c(C)n[nH]c2C)cs1,YEDCHMSTRXUAAV-UHFFFAOYSA-N
rxn:2:127937:96812,CC(=O)c1cc(CCCSC(C)NCc2cc3c(s2)CSC3)cs1,OFKDQMGYXGHGSG-UHFFFAOYSA-N
rxn:2:137940:145209,Cc1cc(-c2ccc(C(C)NCc3n[nH]c4c3COC4)s2)cc2cnn(C)c12,IXTQLWOADNOBTA-UHFFFAOYSA-N
rxn:2:116000:116388,CC(=O)c1cc(C#CCSC(C)NCC2CCc3c(cnn3C)C2)cs1,QUKPUSQXZUPTPV-UHFFFAOYSA-N
rxn:2:87462:116388,CC(=O)c1cc(C#CCSC(C)NCCc2c(C)nn(C)c2C)cs1,ITBXXOCHPSPOSP-UHFFFAOYSA-N
rxn:2:72179:145209,CCOc1cncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,SNUHORUBEWIKTR-UHFFFAOYSA-N
rxn:2:124486:145209,Cc1cc2[nH]c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cn2n1,DFIJFQNCXDZOIS-UHFFFAOYSA-N
rxn:2:66976:83322,c1nc(NC2CCC3(CC2)SCCS3)no1,HYNQMVWUPZVKCT-UHFFFAOYSA-N
rxn:2:96738:145209,CCc1nc(C)cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,WFDFXZBMMKKIBQ-UHFFFAOYSA-N
rxn:2:131011:145209,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)[nH]c2n1,WLTRNZZIEXICDH-UHFFFAOYSA-N
rxn:2:120324:145209,CCc1sc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C,SRVUYZKIEGLMPK-UHFFFAOYSA-N
rxn:2:135987:145209,Cc1cc(-c2ccc(C(C)NCc3cnc(C(C)(C)C)o3)s2)cc2cnn(C)c12,NXFJWRWZQMTARI-UHFFFAOYSA-N
rxn:2:87584:145209,CCc1c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cnc2c1CCC2,BTCFQPRMLOEXAD-UHFFFAOYSA-N
rxn:2:66976:141971,FC1(F)C2(CCC(Nc3ncon3)CC2)C12CC2,HWPQHOLPCRLFJH-UHFFFAOYSA-N
rxn:2:127622:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2ccc(C3CC3)s2)s1,DFPVUJKVYNMCPK-UHFFFAOYSA-N
rxn:2:67813:145209,COc1cccnc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,IYVICQOWTRRGLJ-UHFFFAOYSA-N
rxn:2:118043:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C4CCC4)n[nH]3)s2)cc2cnn(C)c12,UNNWSICTYMLQND-UHFFFAOYSA-N
rxn:2:106776:145209,Cc1cc(-c2ncc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)[nH]2)c(C)s1,ZMTMHCCMOHELOB-UHFFFAOYSA-N
rxn:2:95971:145209,Cc1cc(-c2ccc(C(C)NCc3cc4n(n3)CCSC4)s2)cc2cnn(C)c12,AVSUBPNYWDWTOR-UHFFFAOYSA-N
rxn:2:109584:145209,Cc1cc(C)c2c(CCNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c[nH]c2c1,YJLQHRAXWBNQQV-UHFFFAOYSA-N
rxn:2:123016:145209,Cc1cc(-c2ccc(C(C)NCCc3c[nH]nc3C(C)C)s2)cc2cnn(C)c12,QCNATBKOVOLVLI-UHFFFAOYSA-N
rxn:2:102433:145209,Cc1cc(-c2ccc(C(C)NCCc3cc(C4CC4)n(C)n3)s2)cc2cnn(C)c12,PBXIOYATCRDKJO-UHFFFAOYSA-N
rxn:2:126566:145209,CCCc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)s1,FSRJKSCQRFJONM-UHFFFAOYSA-N
rxn:2:111558:145209,Cc1cc(-c2ccc(C(C)NCc3csc(C4CC(C)C4)n3)s2)cc2cnn(C)c12,BQGOJAQBVCEUEM-UHFFFAOYSA-N
rxn:2:66393:149983,CCc1cccc2c(CNC(C)c3ccc(-c4c[nH]c5ncc(OC)cc45)s3)c[nH]c12,VQHVFKLXUSVELI-UHFFFAOYSA-N
rxn:2:128543:145209,CCn1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc1CC(C)C,MGLXTIDVGQEEHD-UHFFFAOYSA-N
rxn:2:154694:145209,Cc1cc(-c2ccc(C(C)NCc3c[nH]c(Cc4ccc(C(C)(C)C)cc4)n3)s2)cc2cnn(C)c12,YRXSJXGCIBUODI-UHFFFAOYSA-N
rxn:2:78664:145209,Cc1cc(-c2ccc(C(C)NCCc3nsc4ccccc34)s2)cc2cnn(C)c12,GRAKQLUDUWHXEN-UHFFFAOYSA-N
rxn:2:72307:145209,CCOC(C)c1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cs1,NBKBEEKYSZGRCX-UHFFFAOYSA-N
rxn:2:106913:169604,Cc1nn2c(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)ccnc2c1C,FJABFWXEWYLYCH-UHFFFAOYSA-N
rxn:2:142071:165180,CC(NCc1ccc2sccc2c1)c1ccc(-c2ccc3ncoc3c2)s1,GDQQTIDMZFUTFI-UHFFFAOYSA-N
rxn:2:75835:156548,CC(NCc1csc(C2CC2)n1)c1ccc(-c2cccc3nsnc23)s1,OOOHLFOCUTZBFX-UHFFFAOYSA-N
rxn:2:128153:170828,CC(NCc1onc2ncoc12)c1ccc(-c2ccc3sccc3c2)s1,ICIZCNGFWMUUBW-UHFFFAOYSA-N
rxn:2:103556:124273,CC(NCc1cnc2[nH]ccc2c1)c1ccc(-c2cnsc2)s1,NZFIAWQTZIHACM-UHFFFAOYSA-N
rxn:2:134199:159258,CC(NCC#Cc1n[nH]c2ccccc12)c1ncc(-c2ccc3ncsc3c2)s1,CNSISJUXZXQCKP-UHFFFAOYSA-N
rxn:2:123563:166234,COc1nccc(CNC(C)c2cnc(-c3ccc4ncsc4c3)s2)n1,LIQIEDWFAMEGJT-UHFFFAOYSA-N
rxn:2:109480:108313,CC(=O)c1sccc1CCCSC(C)NCC1CC1c1ccnc2[nH]ccc12,RZSKEHHUVBODNW-UHFFFAOYSA-N
rxn:2:68532:159258,CSc1cccc(C#CCNC(C)c2ncc(-c3ccc4ncsc4c3)s2)c1,LPDQPUJSBWXQJV-UHFFFAOYSA-N
rxn:2:79771:157840,CC(Nc1cc(-c2ccco2)no1)c1cnc(-c2ccc3ncccc3c2)s1,BQPWOASQBKICLZ-UHFFFAOYSA-N
rxn:2:119796:161083,Cc1ncsc1-c1ncc(CNC(C)SCC#Cc2ccc3c(c2)CCC3=O)s1,KGMHSWIVGLNBAU-UHFFFAOYSA-N
rxn:2:68976:171510,CCC(NCc1nc2cc(C)ccc2[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,GKSZHJHFGYSQBR-UHFFFAOYSA-N
rxn:2:65829:159258,CC(Nc1cnc(-c2ccccn2)nc1)c1ncc(-c2ccc3ncsc3c2)s1,VUQXEXDZRWKOHE-UHFFFAOYSA-N
rxn:2:118607:165180,CC(NCC#Cc1nccc2sccc12)c1ccc(-c2ccc3ncoc3c2)s1,WKOJGVFXOUVLHG-UHFFFAOYSA-N
rxn:2:95948:170968,CC(NCCc1nc[nH]c1C1CC1)c1ccc(-c2cnc3ccccc3c2)s1,DYSAKYCKTYXQEP-UHFFFAOYSA-N
rxn:2:72913:166234,CC(NCC#Cc1ncccn1)c1cnc(-c2ccc3ncsc3c2)s1,WPLFKUUCQZZATK-UHFFFAOYSA-N
rxn:2:78634:116388,CCc1c(C)nc(C)nc1N1CC(NC(C)SCC#Cc2csc(C(C)=O)c2)C1,FKEQLXCWCOYTDM-UHFFFAOYSA-N
rxn:2:70932:166234,Cc1ccc2[nH]c(CNC(C)c3cnc(-c4ccc5ncsc5c4)s3)nc2c1C,YQBOETBYJUCTBX-UHFFFAOYSA-N
rxn:2:97743:170968,Cc1cccc2nc(CNC(C)c3ccc(-c4cnc5ccccc5c4)s3)cn12,YOHBQIIWVWKIGD-UHFFFAOYSA-N
rxn:2:73213:156548,CC(NCCCc1cc2ncccc2o1)c1ccc(-c2cccc3nsnc23)s1,QMBOTAYASVEIMO-UHFFFAOYSA-N
rxn:2:95645:145209,Cc1cc(-c2ccc(C(C)NCCc3nc4c([nH]3)CCCC4)s2)cc2cnn(C)c12,CQEFOFRQRZQQTB-UHFFFAOYSA-N
rxn:2:102025:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1cccc2cnccc12,QSQRQHJVBJALAU-UHFFFAOYSA-N
rxn:2:75661:145209,Cc1cc(-c2ccc(C(C)NCc3ccnc(C(C)C)n3)s2)cc2cnn(C)c12,HQUFKOOGISQAAQ-UHFFFAOYSA-N
rxn:2:99509:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C(C)C)n1,CCPUATIDSIPNOS-UHFFFAOYSA-N
rxn:2:112963:145209,Cc1cccc2[nH]c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc12,JUQNIIGUCWQMFW-UHFFFAOYSA-N
rxn:2:107361:145209,CCc1nn2cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2s1,LITUXAIBAMRLHJ-UHFFFAOYSA-N
rxn:2:110124:145209,Cc1cc(-c2ccc(C(C)NCc3nc4c(s3)CC(C)(C)CC4)s2)cc2cnn(C)c12,UVJBVIFIAFVUEX-UHFFFAOYSA-N
rxn:2:70157:145209,CCCc1coc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c1,FSNUTWHFGWNZPJ-UHFFFAOYSA-N
rxn:2:98918:145209,Cc1cc(-c2ccc(C(C)NCCc3nc(C)n4c3CCCC4)s2)cc2cnn(C)c12,BMXNWWHXVYVNTA-UHFFFAOYSA-N
rxn:2:85591:145209,CCC(C)c1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C)n1,WMLKYLXERSFRND-UHFFFAOYSA-N
rxn:2:68976:145209,Cc1ccc2[nH]c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2c1,YFNDAAOHSJUGTF-UHFFFAOYSA-N
rxn:2:133625:145452,CC(NCCc1nn(C)c2ccsc12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,XGXCNGGQGGUBFC-UHFFFAOYSA-N
rxn:2:111860:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc(C2CC2)n1,UTSTWUCKYMVBOK-UHFFFAOYSA-N
rxn:2:103609:145209,Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc(C(C)(C)C)n1,KOOWIKZRXJOGFB-UHFFFAOYSA-N
rxn:2:97743:145209,Cc1cc(-c2ccc(C(C)NCc3cn4c(C)cccc4n3)s2)cc2cnn(C)c12,ZWSTYUQGMAJIBQ-UHFFFAOYSA-N
rxn:2:85993:145209,CSc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)s1,AKMKHZZKDKCMKO-UHFFFAOYSA-N
rxn:2:74698:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C(C)C)nc(C4CC4)n3)s2)cc2cnn(C)c12,JUULXWJHAMRKEJ-UHFFFAOYSA-N
rxn:2:98405:145209,Cc1c[nH]c2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)ncc12,IYEVPJVWOIOXLF-UHFFFAOYSA-N
rxn:2:73714:145209,Cc1cc(-c2ccc(C(C)NCc3nc(-c4cccs4)c[nH]3)s2)cc2cnn(C)c12,SJWFNAOWBUSBNK-UHFFFAOYSA-N
rxn:2:112858:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc(C3CC3)cs2)s1,KIFSWOUJWLYMFY-UHFFFAOYSA-N
rxn:2:93093:75566,CC(=O)c1cccc(CCCSC(C)NCc2cc3c(s2)CCSC3)n1,PYNTXIWLXMEMEE-UHFFFAOYSA-N
rxn:2:122325:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2csc(C3CC3)c2)s1,SFBSKJDCOWEXGV-UHFFFAOYSA-N
rxn:2:66303:133780,CC(=O)c1ccc(C#CCSC(C)NCC2CCCc3cn[nH]c3C2)s1,TZHMZJPPNDSMMX-UHFFFAOYSA-N
rxn:2:112858:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2cc(C3CC3)cs2)s1,QWYCWJCZPFDBLZ-UHFFFAOYSA-N
rxn:2:97610:117630,CC(=O)c1ccc(CCCSC(C)NCC2CCc3cn[nH]c3C2)s1,NIXQFKJQDYYLFX-UHFFFAOYSA-N
rxn:2:128301:117630,CCc1csc(CNC(C)SCCCc2ccc(C(C)=O)s2)c1,OISOGAWUHAEKBK-UHFFFAOYSA-N
rxn:2:127026:148983,Cc1ccsc1C#CCCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,RYLCHKLPVSXJFE-UHFFFAOYSA-N
rxn:2:118833:96812,CC(=O)c1cc(CCCSC(C)NCc2cc3c(s2)CCCC3)cs1,CGKQINQPIZIKGF-UHFFFAOYSA-N
rxn:2:103422:133780,CC(=O)c1ccc(C#CCSC(C)NCC2CCc3cnn(C)c3C2)s1,AXHVQQNVUFSGNG-UHFFFAOYSA-N
rxn:2:91647:145209,CCCc1[nH]ncc1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,XPIDXTWDIDUTCO-UHFFFAOYSA-N
rxn:2:77793:116388,CC(=O)c1cc(C#CCSC(C)NCCCCc2cn[nH]c2C)cs1,NXTQZOOSGDNAKJ-UHFFFAOYSA-N
rxn:2:134507:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C(C)C)n[nH]3)s2)cc2cnn(C)c12,XAUZSYOPMYVGND-UHFFFAOYSA-N
rxn:2:93093:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3c(s2)CCSC3)s1,KPEMOFANUGJDTB-UHFFFAOYSA-N
rxn:2:100303:145209,Cc1ccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C,VOWFRYLJVBZNML-UHFFFAOYSA-N
rxn:2:81794:145209,CCCc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)[nH]1,QNTQUBKKHWTJBQ-UHFFFAOYSA-N
rxn:2:134313:133780,CC(=O)c1ccc(C#CCSC(C)NCc2cc3c(s2)CSCC3)s1,ULHIMHQSZUNQCU-UHFFFAOYSA-N
rxn:2:97357:145209,CCc1nccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,NKMWWXBEISHXFG-UHFFFAOYSA-N
rxn:2:95800:145209,Cc1cc(-c2ccc(C(C)NCc3nnc(N(C)C)[nH]3)s2)cc2cnn(C)c12,BMVNJFSNXRKZNU-UHFFFAOYSA-N
rxn:2:76682:145209,Cc1cnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C,BETUQGQTOGFLMJ-UHFFFAOYSA-N
rxn:5:194936:229010:227780,C#Cc1ncc(-c2cc(C(C)C)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,YGDXJJNCQHFBSY-UHFFFAOYSA-N
rxn:5:194936:229338:228132,C#Cc1ncc(-c2ccns2)cc1-c1cccc(CC#N)c1F,GJLQJLPREJDCHJ-UHFFFAOYSA-N
rxn:5:194947:228319:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2OC)c(F)c1,IBDAHWJKIQRKAA-UHFFFAOYSA-N
rxn:5:180883:228319:229037,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)c(F)c1,XTHWSZGBSNHYAQ-UHFFFAOYSA-N
rxn:5:194936:223465:228243,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cccc(C(C)=O)c1F,ZAIFJVZDTZTXEY-UHFFFAOYSA-N
rxn:5:194936:229270:228133,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1ccc(F)c(CC#N)c1,SFNARGJRMKUXQD-UHFFFAOYSA-N
rxn:5:194947:229001:228825,CCc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(C)cc1F,GQVVBRJEAJCEIZ-UHFFFAOYSA-N
rxn:5:178993:228046:228419,CCOc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,HNOAYEILMHRMSE-UHFFFAOYSA-N
rxn:5:194936:223468:228562,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C(C)CC)cs1,WXZULXZJWZZNMY-UHFFFAOYSA-N
rxn:5:181076:228711:229338,CSc1cc(-c2ccns2)cc(-c2cc(C)cnc2C#N)c1,HOPZBHWFMWFZNG-UHFFFAOYSA-N
rxn:5:194936:223410:223464,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cc[nH]c1,KSUVCHFHVCOTAK-UHFFFAOYSA-N
rxn:5:195638:228711:229331,Cc1cnc(C#N)c(-c2cc(C)c([N+](=O)[O-])c(-c3cccs3)c2)c1,KKENJBALCOCGHQ-UHFFFAOYSA-N
rxn:5:198417:223464:223147,c1cc(-c2ccc(C3CNCCO3)cc2)c2sc(-c3cc[nH]c3)cc2n1,UPHOSEUZQWTEGB-UHFFFAOYSA-N
rxn:5:194936:228110:229331,C#Cc1ncc(-c2cc(C#N)ncc2CC)cc1-c1cccs1,WGBOTDFXIZSYFE-UHFFFAOYSA-N
rxn:5:181429:228711:229338,Cc1cnc(C#N)c(-c2cc(-c3ccns3)cc(C3CC3)c2)c1,CVBFJMBVRVKWEB-UHFFFAOYSA-N
rxn:5:181432:228009:229107,Cc1cncc(F)c1-c1cccc(C2CC2)c1-c1ccc(C2CC2)c(F)c1,RDLJZTSGTLZUEZ-UHFFFAOYSA-N
rxn:5:191336:228711:229336,Cc1cnc(C#N)c(-c2cc(CC#N)cc(-c3cncs3)c2)c1,GRRYJBMVIALZBC-UHFFFAOYSA-N
rxn:5:178987:228009:228046,CCOc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)c(F)c1,XMBJAERFLVUENK-UHFFFAOYSA-N
rxn:5:180883:223444:229031,C#Cc1cccc(-c2ccnc(NC)c2)c1-c1ccc(C)cc1F,BRIADGLXGDJQMU-UHFFFAOYSA-N
rxn:5:198280:229336:227284,Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cncs1,DBBWKEXKQPVTFV-UHFFFAOYSA-N
rxn:5:194936:223397:223284,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1ccc(NS(C)(=O)=O)cc1,USFKUMMDCKURBS-UHFFFAOYSA-N
rxn:5:194936:223467:228383,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cnc(C(F)F)c(C)c1,JNXPIIZBRYMBIO-UHFFFAOYSA-N
rxn:5:181432:228420:228319,COc1nccc(-c2cccc(C3CC3)c2-c2cc(F)c(SC)c(F)c2)c1OC,LGYWUJCIJIXIEN-UHFFFAOYSA-N
rxn:5:178993:228046:227980,CCOc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)cc1F,LWEBCHJOHADTDI-UHFFFAOYSA-N
rxn:5:181285:229107:228009,CCc1cccc(-c2c(C)cncc2F)c1-c1ccc(C2CC2)c(F)c1,JLTQLIYZNGRUQE-UHFFFAOYSA-N
rxn:5:194936:223438:228577,C#Cc1ncc(-c2cn[nH]c2C(F)(F)F)cc1-c1cncc(C#CC)c1,SJJVAYQVNIAOJL-UHFFFAOYSA-N
rxn:5:194936:223413:227651,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1cncc(-c2nccs2)c1,SOLQADLYNVUEME-UHFFFAOYSA-N
rxn:5:194936:223464:226838,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cnc(C#N)c(C(F)(F)F)c1,GNDBKDZNIQBXRU-UHFFFAOYSA-N
rxn:5:181432:228613:228046,CCc1ccc(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)cc1F,DLUJXSBJPBJALD-UHFFFAOYSA-N
rxn:5:194936:223462:228929,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1cncc(C(F)F)c1,XJYXZJYPSIKBPF-UHFFFAOYSA-N
rxn:5:181284:229338:228711,CCc1cc(-c2ccns2)cc(-c2cc(C)cnc2C#N)c1,VOHNLYKCEKZZLM-UHFFFAOYSA-N
rxn:5:181432:228279:228046,CCc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)c(F)c1,SUZSUAKFLGOJHD-UHFFFAOYSA-N
rxn:5:180883:228046:228511,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)cc1,DSULDOVCKMQQEV-UHFFFAOYSA-N
rxn:5:198417:223464:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4cc[nH]c4)sc23)s1,GKFALXKQVWUQIJ-UHFFFAOYSA-N
rxn:5:194936:227284:229331,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cccs1,JGSZKPLVGVDGAM-UHFFFAOYSA-N
rxn:5:180883:227034:228825,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cc(F)c(C)cc1F,SPGKHIYYLKDFBH-UHFFFAOYSA-N
rxn:5:198417:223341:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)s1,HMTXMWWTKBYFQP-UHFFFAOYSA-N
rxn:5:194936:227284:229334,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cnoc1,DBKMLXIQUKROFH-UHFFFAOYSA-N
rxn:5:194936:227284:229339,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1nccs1,KSBBYVPEQZDSKY-UHFFFAOYSA-N
rxn:5:194936:227284:229330,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1ccsc1,UGHWRISGEJGETO-UHFFFAOYSA-N
rxn:5:194936:227620:229255,C#Cc1ncc(-c2cc(-n3ccnc3C)cs2)cc1-c1ccncc1F,USBCMHPKBIUGGL-UHFFFAOYSA-N
rxn:5:180878:229063:228279,C#Cc1cccc(-c2c(F)cc(CC)cc2F)c1-c1ccncc1C#N,HJUQSDNYJRIQFL-UHFFFAOYSA-N
rxn:5:181432:228009:228319,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(C3CC3)c(F)c2)c1OC,DCIAKKNHVDZBJX-UHFFFAOYSA-N
rxn:5:194936:229233:228883,C#Cc1ncc(-c2ccc(OC)s2)cc1-c1cc(C#N)cnc1F,IYIFBBABLCUHAC-UHFFFAOYSA-N
rxn:5:180883:228292:228825,C#Cc1cccc(-c2ccnc3c2OCCO3)c1-c1cc(F)c(C)cc1F,USZSOIUSDPJVMY-UHFFFAOYSA-N
rxn:5:194936:223404:227429,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2cccs2)c1,GSHWWZVOYFFSPC-UHFFFAOYSA-N
rxn:5:194936:223464:228531,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc2c1CCO2,RJOZQQVMRUZMEY-UHFFFAOYSA-N
rxn:5:194936:223370:228732,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cccc(C#N)c1F,RVZXRGKXXJBPSB-UHFFFAOYSA-N
rxn:5:194936:229270:226764,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1ccc(F)c(C(=O)OC)c1F,DZHNCLKHPPQJKN-UHFFFAOYSA-N
rxn:5:180878:228366:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cnc(N(C)C)c(F)c1,CVZOXOBWBBJOOA-UHFFFAOYSA-N
rxn:5:194936:223458:228375,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1c(F)ccc(C#N)c1F,WIUJOWCNVWUNEU-UHFFFAOYSA-N
rxn:5:194936:223216:228749,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1cc(C#N)ccc1F,SCTHILKOPHTZHY-UHFFFAOYSA-N
rxn:5:180883:229114:228419,C#Cc1cccc(-c2cc(C)ncc2F)c1-c1cc(F)c(SC)cc1F,VGULLBHLDVBJAL-UHFFFAOYSA-N
rxn:5:194936:223464:228397,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(F)c(F)c(OC)c1,PKSFYERYVWXARF-UHFFFAOYSA-N
rxn:5:194936:223217:228132,C#Cc1ncc(-c2ccc3c(=O)[nH]ccc3c2)cc1-c1cccc(CC#N)c1F,ZCPVXZWVMVSXLL-UHFFFAOYSA-N
rxn:5:194936:223468:228429,C#Cc1ncc(-c2c[nH]cn2)cc1-c1c(F)ccc(SC)c1F,TVORPLJMIXXXEV-UHFFFAOYSA-N
rxn:5:194936:223466:223238,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc(-c2cn[nH]c2)c1,MLUGXIBYRHWQDS-UHFFFAOYSA-N
rxn:5:194936:223468:228577,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(C#CC)c1,VSBVHUOZBZOIKQ-UHFFFAOYSA-N
rxn:5:194936:223320:228768,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(CC)ncc1F,UJMWGRRHCVVKAI-UHFFFAOYSA-N
rxn:5:180883:226460:228821,C#Cc1cccc(-c2ccnc3ccc(OC)nc23)c1-c1ccc(C)c(F)c1F,BQOYAGCRJZPZIK-UHFFFAOYSA-N
rxn:5:194936:223375:229252,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cccnc1F,CIJOQQNIQISJTD-UHFFFAOYSA-N
rxn:5:194936:228661:227795,C#Cc1ncc(-c2ccc3ncsc3c2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,XZMWVFVJIJTNSC-UHFFFAOYSA-N
rxn:5:194936:228767:227443,C#Cc1ncc(-c2cc(F)nc(CC)c2)cc1-c1cncc(-c2ccsc2)c1,JTCCWJKNSBOAQI-UHFFFAOYSA-N
rxn:5:194936:223414:226844,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1ccnc(C(=O)C(F)(F)F)c1,LYMGGHKXWGZFNZ-UHFFFAOYSA-N
rxn:5:194936:228767:229336,C#Cc1ncc(-c2cc(F)nc(CC)c2)cc1-c1cncs1,SGPQMQYQJZJYMH-UHFFFAOYSA-N
rxn:5:194447:229048:223456,CCCc1cc(-c2ccc(=O)[nH]n2)c2ccc(-c3cnn4c3CCC4)c(C)c2n1,IAWAGJHCHAOULY-UHFFFAOYSA-N
rxn:5:194936:223373:226163,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc(-c2cccnc2)c1,GDXPOZFKSATPPJ-UHFFFAOYSA-N
rxn:5:194936:223402:227650,C#Cc1ncc(-c2ccc3[nH]ncc3c2)cc1-c1cncc(-c2cncs2)c1,JOWNJUVISKAEBS-UHFFFAOYSA-N
rxn:5:194934:228132:227037,C#Cc1nc(-c2cc(C#N)ccc2C2CC2)ccc1-c1cccc(CC#N)c1F,WRQIZIMIHHKAKU-UHFFFAOYSA-N
rxn:5:194936:223373:227417,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccnc(-c2ccsc2)c1,ZTLVBURTLMCISV-UHFFFAOYSA-N
rxn:5:194936:229339:225866,C#Cc1ncc(-c2nccs2)cc1-c1cncc(-n2ccccc2=O)c1,NWPHXFADUMHOMZ-UHFFFAOYSA-N
rxn:5:194936:228532:227795,C#Cc1ncc(-c2ccc3sccc3c2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,XWBGDCNGYSEVJE-UHFFFAOYSA-N
rxn:5:198430:223324:228714,Cc1cc(C#N)ncc1-c1cc(-c2cc(C)c3cn[nH]c3c2)c2ocnc2c1,NSRUDXVXFYNOCR-UHFFFAOYSA-N
rxn:5:194936:223373:226378,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccnc(-c2ccncc2)c1,HMQURAACHXTEPH-UHFFFAOYSA-N
rxn:5:180883:228319:226329,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2(C#N)CC2)c(F)c1,MOSWSCQNFFBXSF-UHFFFAOYSA-N
rxn:5:191677:225872:223456,CCOc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)c(F)c(N2CCCC2)c1,FDCZRKQUMXEBQN-UHFFFAOYSA-N
rxn:5:194936:223335:226378,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1ccnc(-c2ccncc2)c1,AGYBBSTZBMIXTH-UHFFFAOYSA-N
rxn:5:180883:228319:228612,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cccc(OC)c1C,YXXAKFMVUWANPE-UHFFFAOYSA-N
rxn:5:194936:229234:228883,C#Cc1ncc(-c2ccc(SC)s2)cc1-c1cc(C#N)cnc1F,MEWBRRCDFRWMQW-UHFFFAOYSA-N
rxn:5:181432:228419:228033,CSc1cc(F)c(-c2c(-c3ccc4ncn(C)c4c3)cccc2C2CC2)cc1F,RJMRJJYNTVDXNX-UHFFFAOYSA-N
rxn:5:194936:223465:227442,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cncc(-c2ccoc2)c1,HFMGPOFELQHUOX-UHFFFAOYSA-N
rxn:5:194936:229226:227780,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,JSGDUVJFSFHFOW-UHFFFAOYSA-N
rxn:5:194936:223464:227159,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(C)c2nccnc12,DPWUYKASWLULQS-UHFFFAOYSA-N
rxn:5:194936:223463:227443,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cncc(-c2ccsc2)c1,QDYJZJJDKGZSOG-UHFFFAOYSA-N
rxn:5:181432:228419:229224,CCn1nccc1-c1cccc(C2CC2)c1-c1cc(F)c(SC)cc1F,GHPKJPWTKQQMNQ-UHFFFAOYSA-N
rxn:5:194936:223466:228684,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccnc1OCC,GNFNKRNYASGEBN-UHFFFAOYSA-N
rxn:5:181432:228419:229112,CSc1cc(F)c(-c2c(-c3ccc(=O)n(C)c3)cccc2C2CC2)cc1F,SSVDVZOSFJSQFF-UHFFFAOYSA-N
rxn:5:194936:228860:227780,C#Cc1ncc(-c2cccc3nonc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,JYWISCRPBFLAPJ-UHFFFAOYSA-N
rxn:5:194947:228033:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccc3ncn(C)c3c2)cc1F,MJOBHSHDBWOFAE-UHFFFAOYSA-N
rxn:5:180883:228764:228530,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc2c(c1)OCC2,DXHZYJLCNKKTFD-UHFFFAOYSA-N
rxn:5:194936:229314:228778,C#Cc1ncc(-c2scnc2C)cc1-c1cccc(OC)c1F,GDFSIOJKDLBVCG-UHFFFAOYSA-N
rxn:5:194936:228711:223367,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cnc2[nH]ccc2c1F,ZLOJHUUUSBKMJY-UHFFFAOYSA-N
rxn:5:194947:228657:227980,N#Cc1cccc(-c2cccn3nccc23)c1-c1ccc(C2CC2)cc1F,VYHVUEJMVKULJQ-UHFFFAOYSA-N
rxn:5:180883:228319:229011,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)s1,RJLBKXRUEYSOPM-UHFFFAOYSA-N
rxn:5:194947:227201:228009,N#Cc1cccc(-c2ccnc3ccc(F)cc23)c1-c1ccc(C2CC2)c(F)c1,XPRLCKFYDYUGKE-UHFFFAOYSA-N
rxn:5:194936:223463:227428,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cncc(-c2ccco2)c1,JNAINQXTKMJUJB-UHFFFAOYSA-N
rxn:5:194947:226849:228009,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)c1C(F)(F)F,QORHCXKLEFNHCK-UHFFFAOYSA-N
rxn:5:182948:228711:229336,Cc1cnc(C#N)c(-c2cc(-c3cncs3)cc3c2OCCC3=O)c1,FWGRNPHMPDAYKO-UHFFFAOYSA-N
rxn:5:194936:223410:228892,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cc(F)nc(C#N)c1,OQSIFBFCAUVNHT-UHFFFAOYSA-N
rxn:5:181285:229063:228009,CCc1cccc(-c2ccncc2C#N)c1-c1ccc(C2CC2)c(F)c1,WXQLESVNIZZNST-UHFFFAOYSA-N
rxn:5:180883:228913:228009,C#Cc1cccc(-c2ccnc(OC)c2F)c1-c1ccc(C2CC2)c(F)c1,RACXKZNZWDGXJR-UHFFFAOYSA-N
rxn:5:180883:228588:228396,C#Cc1cccc(-c2ccnc(C#CC)c2)c1-c1c(F)cc(OC)cc1F,FCPANSBBPWRSFE-UHFFFAOYSA-N
rxn:5:194936:223462:229208,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1cncc(C)c1,NZFOJKVYFPMRJC-UHFFFAOYSA-N
rxn:5:195612:228711:229338,Cc1cnc(C#N)c(-c2cc(C)c(-c3ccns3)c([N+](=O)[O-])c2)c1,DUTTYCAHZLAONE-UHFFFAOYSA-N
rxn:5:194936:223370:229191,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1c(F)ccnc1F,IVVLXZUMSKBKNM-UHFFFAOYSA-N
rxn:5:195612:228711:229331,Cc1cnc(C#N)c(-c2cc(C)c(-c3cccs3)c([N+](=O)[O-])c2)c1,XGXHSWWTNPWKCI-UHFFFAOYSA-N
rxn:5:198417:223216:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CCC(=O)N5)sc23)cc1,FKIKMZAUYFRXIK-UHFFFAOYSA-N
rxn:5:180876:228711:229191,C#Cc1ccc(-c2cc(C)cnc2C#N)cc1-c1c(F)ccnc1F,OVBRADVBHKTDCO-UHFFFAOYSA-N
rxn:5:194936:229292:228913,C#Cc1ncc(-c2ccoc2C)cc1-c1ccnc(OC)c1F,PVBBNUSZGOTMBQ-UHFFFAOYSA-N
rxn:5:194936:229009:226040,C#Cc1ncc(-c2cc(C3CC3)cs2)cc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C,MKFCEHQJEWNGQI-UHFFFAOYSA-N
rxn:5:194936:228514:228473,C#Cc1ncc(-c2cccc(C3CC3)c2)cc1-c1cc([N+](=O)[O-])ccc1F,YJRYERJZNFFKRW-UHFFFAOYSA-N
rxn:5:198417:223341:222418,NS(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1,SQHDKPZIKVDPIY-UHFFFAOYSA-N
rxn:5:198417:223341:223191,CNS(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1F,MPIXGTNVNPFJPD-UHFFFAOYSA-N
rxn:5:198417:222416:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)sc23)cc1,UWQWMDAHVDCQTD-UHFFFAOYSA-N
rxn:5:198417:223379:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5[nH]c(=O)oc5c4)sc23)cc1,MAIAIZPWTLHYOZ-UHFFFAOYSA-N
rxn:5:194947:229209:227100,Cc1cnccc1-c1cccc(C#N)c1-c1c(C)cc(C2CC2)cc1F,MCWYBJLOAIIJMJ-UHFFFAOYSA-N
rxn:5:194936:228110:229338,C#Cc1ncc(-c2cc(C#N)ncc2CC)cc1-c1ccns1,MXBFBHAITRGJBB-UHFFFAOYSA-N
rxn:5:194936:223373:227778,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cc(F)cc(F)c1[N+](=O)[O-],UFRUYEBZKYIPFT-UHFFFAOYSA-N
rxn:5:194947:228688:228430,CCOc1cnccc1-c1cccc(C#N)c1-c1c(F)cc(SC)cc1F,KNJZWHXMNKGULO-UHFFFAOYSA-N
rxn:5:181432:228419:229073,COc1cnccc1-c1cccc(C2CC2)c1-c1cc(F)c(SC)cc1F,XUBLGPKUGMLNAI-UHFFFAOYSA-N
rxn:5:180883:228319:227987,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)c(OC)c1C,QBRSFWPQZFRGQE-UHFFFAOYSA-N
rxn:5:194936:229299:227795,C#Cc1ncc(-c2ccn(C)n2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,AQSGTECEBPQPTH-UHFFFAOYSA-N
rxn:5:194936:223335:229263,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1cnccc1F,BCULDGNXPLBZBY-UHFFFAOYSA-N
rxn:5:198281:227284:229331,Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cccs1,ZFSLVEPPWUGZTD-UHFFFAOYSA-N
rxn:5:198417:223341:225926,O=C1Cc2cc(-c3cc4nccc(-c5ccc(S(=O)(=O)N6CCC6)cc5)c4s3)ccc2N1,RRAOGXJUOHLHKZ-UHFFFAOYSA-N
rxn:5:194936:228859:228101,C#Cc1ncc(-c2cccc3nsnc23)cc1-c1cc(C#N)cc(C#N)c1,LGPDARMYVBTWFG-UHFFFAOYSA-N
rxn:5:194936:228711:228747,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1c(F)cccc1C#N,BXMVOSWBHBWDND-UHFFFAOYSA-N
rxn:5:191336:228711:229338,Cc1cnc(C#N)c(-c2cc(CC#N)cc(-c3ccns3)c2)c1,FKLWRSFLCAHKCY-UHFFFAOYSA-N
rxn:5:194947:228681:228825,Cc1cc(F)c(-c2c(C#N)cccc2-c2ccnn2CC2CC2)cc1F,HDFKPGVHHKNJIP-UHFFFAOYSA-N
rxn:5:181070:228711:229336,COc1cc(-c2cncs2)cc(-c2cc(C)cnc2C#N)c1,MRUXGQPUYBVCCY-UHFFFAOYSA-N
rxn:5:180883:228588:228824,C#Cc1cccc(-c2ccnc(C#CC)c2)c1-c1c(F)cc(C)cc1F,HXGKOXJJUYZYCY-UHFFFAOYSA-N
rxn:5:194936:223379:227397,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1ccnc(-c2ccco2)c1,QWIRYDLCAJXVMD-UHFFFAOYSA-N
rxn:5:181068:228319:228009,COc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,CUZRONYROIYNTO-UHFFFAOYSA-N
rxn:5:194936:223414:227804,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cc([N+](=O)[O-])sc1[N+](=O)[O-],LKFLZFQMFPRYQU-UHFFFAOYSA-N
rxn:5:198281:228110:229331,CCc1cnc(C#N)cc1-c1cnc(C)c(-c2cccs2)c1,IYFJSIWWHVELHM-UHFFFAOYSA-N
rxn:5:178987:227832:228913,CCOc1cccc(-c2ccnc(OC)c2F)c1-c1ccc(C2CC2)cc1C,NPVBYJWYDTVASY-UHFFFAOYSA-N
rxn:5:182501:228711:229336,Cc1cnc(C#N)c(-c2ccc(C)c(-c3cncs3)c2)c1,ZXZYJTSUHVTIIA-UHFFFAOYSA-N
rxn:5:181284:229338:229058,CCc1cc(-c2ccns2)cc(-c2cccnc2C#N)c1,ULQZTBHPLJNJRL-UHFFFAOYSA-N
rxn:5:182638:229314:228711,Cc1cnc(C#N)c(-c2cc(-c3scnc3C)c3occc3c2)c1,NDXQSPMGDPTNGM-UHFFFAOYSA-N
rxn:5:194947:228046:229234,CSc1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)s1,XOSPGZMQDAUPOW-UHFFFAOYSA-N
rxn:5:194936:228110:229336,C#Cc1ncc(-c2cc(C#N)ncc2CC)cc1-c1cncs1,XUSGXQUMZQUXLW-UHFFFAOYSA-N
rxn:5:194936:223418:227795,C#Cc1ncc(-c2c[nH]cc3nccc2-3)cc1-c1ccc(F)c([N+](=O)[O-])c1F,YQAOLGSCWHXCAC-UHFFFAOYSA-N
rxn:5:194936:223302:228468,C#Cc1ncc(-c2c(C)ccc3[nH]ccc23)cc1-c1cncc([N+](=O)[O-])c1C,SJLVSRVGPCSILY-UHFFFAOYSA-N
rxn:5:194936:223413:229216,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1ccccc1F,JHJDXUYVDJZJTE-UHFFFAOYSA-N
rxn:5:194949:228613:229073,CCc1ccc(-c2c(C#N)cccc2-c2ccncc2OC)cc1F,VJOLZTAPLHVUQM-UHFFFAOYSA-N
rxn:5:194936:223469:228114,C#Cc1ncc(-c2cc[nH]n2)cc1-c1ccc(C#N)c(OC)c1,ARZHXWDDDIMXTR-UHFFFAOYSA-N
rxn:5:180876:228711:229177,C#Cc1ccc(-c2cc(C)cnc2C#N)cc1-c1c(F)cncc1F,GHKXRDSJMSQYRX-UHFFFAOYSA-N
rxn:5:194949:228646:229100,Cc1cc(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc(F)c1C,FXYTZTSWXHSMQT-UHFFFAOYSA-N
rxn:5:194936:223321:229284,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1cccnc1,MWDHPQGUYUJDMM-UHFFFAOYSA-N
rxn:5:195460:228711:229331,Cc1cnc(C#N)c(-c2cc(C)c(C#N)c(-c3cccs3)c2)c1,OWGDMKBAZRLBFN-UHFFFAOYSA-N
rxn:5:194936:223468:228128,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(OC)c(C#N)c1,MPDWFBXZYYXKCB-UHFFFAOYSA-N
rxn:5:194936:223415:227651,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1cncc(-c2nccs2)c1,AANJWWMDTBSMTP-UHFFFAOYSA-N
rxn:5:194936:223469:223347,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc2c1CNC2=O,XQQBZMQECBQGAZ-UHFFFAOYSA-N
rxn:5:194936:223416:228375,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1c(F)ccc(C#N)c1F,MSGVTTPYROMNNI-UHFFFAOYSA-N
rxn:5:194936:223315:227443,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cncc(-c2ccsc2)c1,FWYFYEBJGYGASJ-UHFFFAOYSA-N
rxn:5:194936:229304:226326,C#Cc1ncc(-c2ccncn2)cc1-c1cccc(C2(C#N)CC2)c1F,XJAYDHOSJPBLFL-UHFFFAOYSA-N
rxn:5:196788:228915:223456,COc1cnc(F)c(-c2cnc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)c1,RZOQCVLARLAWEB-UHFFFAOYSA-N
rxn:5:180876:223456:228193,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(C2CCCC2)c1,MYDCPJHOLUEHFQ-UHFFFAOYSA-N
rxn:5:194936:223466:228830,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(F)c(C)c1F,KIQRKCSAFDKCGG-UHFFFAOYSA-N
rxn:5:194936:223315:227428,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cncc(-c2ccco2)c1,LDQAIOUQULVSDD-UHFFFAOYSA-N
rxn:5:194936:223373:227436,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccc(-c2cncs2)cc1,UKHUZVFRHBQYGV-UHFFFAOYSA-N
rxn:5:194936:228537:228375,C#Cc1ncc(-c2cccc3occc23)cc1-c1c(F)ccc(C#N)c1F,QANTZPRCCRKZKF-UHFFFAOYSA-N
rxn:5:194936:229058:228913,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccnc(OC)c1F,QCAZXWVDEPAIDX-UHFFFAOYSA-N
rxn:5:194936:223404:228637,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)c(F)cc1C,MQNODKKGLPDUFA-UHFFFAOYSA-N
rxn:5:198638:223456:223211,COc1ccc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)cc3n2)c2cc[nH]c12,AKXCHUNSSWBHBR-UHFFFAOYSA-N
rxn:5:194936:223397:229191,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1c(F)ccnc1F,LLSXTKBJCJUKDZ-UHFFFAOYSA-N
rxn:5:194934:227107:228864,C#Cc1nc(-c2cnc(OCC)nc2)ccc1-c1cc(C)cc(C2CC2)c1F,PMXDSGSUMDGREC-UHFFFAOYSA-N
rxn:5:194936:223463:228915,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cc(OC)cnc1F,AFVCHPLMLHJLKV-UHFFFAOYSA-N
rxn:5:182500:223456:227447,Cc1cc(-c2c(F)ccc(C3CC3)c2F)ccc1-c1ccc(=O)[nH]n1,JAYMGMZASDRXKR-UHFFFAOYSA-N
rxn:5:194936:223232:228999,C#Cc1cncc(-c2cc(-c3cccc(-c4cc[nH]n4)c3)cnc2C#C)c1,WJJIHTKMULKRCP-UHFFFAOYSA-N
rxn:5:194936:223373:228894,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccccc1[N+](=O)[O-],PVDUXRHAPDMASY-UHFFFAOYSA-N
rxn:5:194936:223404:223404,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc2[nH]ncc12,AVNYASOLYUSVMN-UHFFFAOYSA-N
rxn:5:194936:223373:227406,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1ccnc(-c2ccoc2)c1,YVBHFUXNOXGASL-UHFFFAOYSA-N
rxn:5:197565:223456:227832,CCc1cc2cc(-c3ccc(=O)[nH]n3)ccc2nc1-c1ccc(C2CC2)cc1C,DZIJZWFGBTVXMV-UHFFFAOYSA-N
rxn:5:194936:223469:228133,C#Cc1ncc(-c2cc[nH]n2)cc1-c1ccc(F)c(CC#N)c1,QGTGXKURRBPCDZ-UHFFFAOYSA-N
rxn:5:194936:223319:228375,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1c(F)ccc(C#N)c1F,WVVCNLKYXVGUHV-UHFFFAOYSA-N
rxn:5:194936:223216:228406,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1c(F)ccc(OC)c1F,MZBLWXKMTLOPPY-UHFFFAOYSA-N
rxn:5:194936:228570:229177,C#Cc1ncc(-c2cncc(C3CC3)c2)cc1-c1c(F)cncc1F,KIKYAAXNQCUPJA-UHFFFAOYSA-N
rxn:5:194936:223322:228923,C#Cc1ncc(-c2cc3cn[nH]c3cc2C)cc1-c1c(SC)ccnc1F,RCISOOSHQFJQNG-UHFFFAOYSA-N
rxn:5:194947:228041:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnc3cnccc23)cc1F,AGQFAPOLUGKUEM-UHFFFAOYSA-N
rxn:5:194936:229270:228796,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cc(OC)ccc1F,UOJTUZYYLHKYAI-UHFFFAOYSA-N
rxn:5:194947:228049:228009,Cc1cn2cc(-c3cccc(C#N)c3-c3ccc(C4CC4)c(F)c3)ccc2n1,UCTOSTZUVSTBPT-UHFFFAOYSA-N
rxn:5:194936:223418:228923,C#Cc1ncc(-c2c[nH]cc3nccc2-3)cc1-c1c(SC)ccnc1F,RJDLAMMUOZWKPJ-UHFFFAOYSA-N
rxn:5:194936:223373:228487,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc(F)c1[N+](=O)[O-],KCFUWEUQHVOAFQ-UHFFFAOYSA-N
rxn:5:198417:228678:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccnn4CC(C)C)sc23)s1,MFUWQQRXIKMUHN-UHFFFAOYSA-N
rxn:5:194936:223468:227417,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2ccsc2)c1,CLUNIWRJIBLXJZ-UHFFFAOYSA-N
rxn:5:180878:226895:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(C(F)(F)F)cc1F,NDUGFIFGNXOLCM-UHFFFAOYSA-N
rxn:5:180883:229052:228419,C#Cc1cccc(-c2ccnn2CCC)c1-c1cc(F)c(SC)cc1F,RUQKUDZYLXRGMD-UHFFFAOYSA-N
rxn:5:194947:227759:228419,COc1c(F)cc(F)c(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)c1F,JJCPLCHGZOQDHB-UHFFFAOYSA-N
rxn:5:182646:228319:228539,COc1nccc(-c2ccc3occc3c2-c2ccc3ccsc3c2)c1OC,WWVSSYWUTZMFLO-UHFFFAOYSA-N
rxn:5:180878:227999:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C(C)C)cc1F,DUIFVNFHBYGJSY-UHFFFAOYSA-N
rxn:5:180883:227842:228419,C#Cc1cccc(-c2cccc3ncccc23)c1-c1cc(F)c(SC)cc1F,KGSCGLDACHHRJJ-UHFFFAOYSA-N
rxn:5:194936:227284:229342,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cnsc1,JSRYCXSFQZAKQV-UHFFFAOYSA-N
rxn:5:194949:228792:227667,CSc1ccc(-c2c(C#N)cccc2-c2c(F)ccc(C(C)=O)c2F)cc1F,PLHZTXVONQGODB-UHFFFAOYSA-N
rxn:5:198417:228712:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccnn4C4CCC4)sc23)s1,HMIOYRXSIHYPFX-UHFFFAOYSA-N
rxn:5:198417:228681:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccnn4CC4CC4)sc23)s1,PFYHITUVSXMWTF-UHFFFAOYSA-N
rxn:5:198417:229100:228475,Cc1nccc(-c2cc3nccc(-c4cccc([N+](=O)[O-])c4F)c3s2)c1F,LLCDMTNEKKTKIR-UHFFFAOYSA-N
rxn:5:198417:229009:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4cc(C5CC5)cs4)sc23)s1,RLVBZLNBMQANEE-UHFFFAOYSA-N
rxn:5:198417:229205:223421,CCc1csc(-c2cc3nccc(-c4ccc(C(C)NC)s4)c3s2)c1,CLCKGFBIJBGZRW-UHFFFAOYSA-N
rxn:5:198417:229056:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccnn4C(C)C)sc23)s1,VLPRPDSUMQPAHR-UHFFFAOYSA-N
rxn:5:198417:227422:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4cc(-c5cccnc5)cs4)sc23)s1,NMTBNKCXWRDVPW-UHFFFAOYSA-N
rxn:5:198417:229064:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccnn4C4CC4)sc23)s1,UWWDLINQLGRGHU-UHFFFAOYSA-N
rxn:5:198417:229207:228475,Cc1cc(-c2cc3nccc(-c4cccc([N+](=O)[O-])c4F)c3s2)ccn1,BKXNVLPTVHXZIP-UHFFFAOYSA-N
rxn:5:198417:229082:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4cc(N(C)C)cs4)sc23)s1,ZNCWHAGIXJNUOC-UHFFFAOYSA-N
rxn:5:180878:226924:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(C)cc(C2CC2)c1C,JMYRUAWNIUYEGS-UHFFFAOYSA-N
rxn:5:194936:227442:227780,C#Cc1ncc(-c2cncc(-c3ccoc3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,VRKHWJUHKBYAQN-UHFFFAOYSA-N
rxn:5:194936:223468:226698,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2ccco2)nc1F,KCXNNZOMQMXWDT-UHFFFAOYSA-N
rxn:5:194936:223469:226456,C#Cc1ncc(-c2cc[nH]n2)cc1-c1ccc(-c2ccccc2F)s1,VLJRRZGEYZAKFI-UHFFFAOYSA-N
rxn:5:194936:223463:227795,C#Cc1ncc(-c2ccc[nH]2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,CGLVOAPTSXTETC-UHFFFAOYSA-N
rxn:5:180883:228319:228279,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)cc(CC)cc1F,WUYXFFBVPWAYJX-UHFFFAOYSA-N
rxn:5:180883:228028:228419,C#Cc1cccc(-c2cccc3nn(C)cc23)c1-c1cc(F)c(SC)cc1F,KTOUSTDKELEVPJ-UHFFFAOYSA-N
rxn:5:194936:229331:228247,C#Cc1ncc(-c2cccs2)cc1-c1cc(C(C)=O)ccc1F,OLNZTFTZNNIDQF-UHFFFAOYSA-N
rxn:5:194947:228688:228625,CCOc1cnccc1-c1cccc(C#N)c1-c1ccc(CC)cc1F,YKQNNFDAKRXRLV-UHFFFAOYSA-N
rxn:5:182646:228319:228009,COc1nccc(-c2ccc3occc3c2-c2ccc(C3CC3)c(F)c2)c1OC,ARKILNCLNFEDOG-UHFFFAOYSA-N
rxn:5:198417:223341:223457,Cc1cc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)[nH]n1,ZRLXTHKBYBSYCO-UHFFFAOYSA-N
rxn:5:194936:223397:223295,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1cncc(NS(C)(=O)=O)c1,MSWKTLJWWSREFR-UHFFFAOYSA-N
rxn:5:198417:223341:228140,CC(c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)s1)N(C)C,TZFBZGKZOIGDOO-UHFFFAOYSA-N
rxn:5:194936:223375:228920,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1ccnc(SC)c1F,OXJANDUSEATXCG-UHFFFAOYSA-N
rxn:5:194947:228046:228805,CSc1cccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c1F,XEEGWYQJOLGBHQ-UHFFFAOYSA-N
rxn:5:180883:228594:228791,C#Cc1cccc(-c2cc(C)nc(CC)c2)c1-c1ccc(SC)cc1F,VJJFJAKDEXNOIT-UHFFFAOYSA-N
rxn:5:194936:223467:227739,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cnc(C(F)(F)F)c(C)c1,QWEHWDPDXZIZBM-UHFFFAOYSA-N
rxn:5:194936:223468:228241,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(F)c(C(C)=O)c1,QTAIHJMSYICGBO-UHFFFAOYSA-N
rxn:5:194949:226881:228046,COc1c(F)c(F)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1F,QHRBDPQGEIGQNC-UHFFFAOYSA-N
rxn:5:194936:223464:223004,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(C2CCNCC2)c(F)c1,YCCUAGMFPGSBGP-UHFFFAOYSA-N
rxn:5:194936:223375:227425,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cccc(-c2cncs2)c1,MBXZAFKJFNFQHM-UHFFFAOYSA-N
rxn:5:194936:223456:227397,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccnc(-c2ccco2)c1,DYVXTKMZWVQBOI-UHFFFAOYSA-N
rxn:5:182846:228711:229338,Cc1cnc(C#N)c(-c2cc3c(c(-c4ccns4)c2)C(=O)CC3)c1,PEQPEEXZEIJTPU-UHFFFAOYSA-N
rxn:5:194936:229332:228343,C#Cc1ncc(-c2ccoc2)cc1-c1cc(C)c(C(=O)OC)s1,YETMYNCDIIOHBB-UHFFFAOYSA-N
rxn:5:194936:227620:229177,C#Cc1ncc(-c2cc(-n3ccnc3C)cs2)cc1-c1c(F)cncc1F,DRPMFEXOEZLDSY-UHFFFAOYSA-N
rxn:5:194936:223464:228071,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc2c1OCCO2,KBVFWAIRDWXWDY-UHFFFAOYSA-N
rxn:5:194936:223404:227647,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(-c2cscn2)c1,ASLHXVCQZJDGOJ-UHFFFAOYSA-N
rxn:5:194936:223468:229020,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)nc(C)c1,FBHIFMVWAHZNSV-UHFFFAOYSA-N
rxn:5:182507:228420:228319,COc1nccc(-c2cccc(C)c2-c2cc(F)c(SC)c(F)c2)c1OC,KDGVSMSTXDTSKV-UHFFFAOYSA-N
rxn:5:194947:228688:228825,CCOc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(C)cc1F,KRMXOEPLRMXBAU-UHFFFAOYSA-N
rxn:5:194936:223468:227518,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(OC)c(C#N)c1F,UCCDFPZYDZERCW-UHFFFAOYSA-N
rxn:5:180883:228319:228408,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(OC)cc1F,BDEGJKRHWOHFEN-UHFFFAOYSA-N
rxn:5:194936:223341:229216,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccccc1F,JEJBXBQNXMAIQI-UHFFFAOYSA-N
rxn:5:194936:223461:228577,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1cncc(C#CC)c1,BKXDRJVDKXMGSU-UHFFFAOYSA-N
rxn:5:194936:223468:228587,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(C#N)c1,OXRSXJIWKYMJKV-UHFFFAOYSA-N
rxn:5:194936:223217:227667,C#Cc1ncc(-c2ccc3c(=O)[nH]ccc3c2)cc1-c1c(F)ccc(C(C)=O)c1F,JXMBUOOPIPEZGC-UHFFFAOYSA-N
rxn:5:194936:223404:223446,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(C)c1,WQZDOQNDIDFKLV-UHFFFAOYSA-N
rxn:5:194936:228158:229177,C#Cc1ncc(-c2cc(F)cc(OCC)c2)cc1-c1c(F)cncc1F,AATJMZPUSRBRAY-UHFFFAOYSA-N
rxn:5:180883:228319:228272,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)c(OC)c1F,UWWFNCUBJNEVHP-UHFFFAOYSA-N
rxn:5:180883:228033:228824,C#Cc1cccc(-c2ccc3ncn(C)c3c2)c1-c1c(F)cc(C)cc1F,CJFRANZLFAQAPU-UHFFFAOYSA-N
rxn:5:180883:228319:228777,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(OC)cc1F,YWBRXWLLBYGODM-UHFFFAOYSA-N
rxn:5:194936:223216:229137,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1c(F)cccc1F,MQWGNHZWSPYTTK-UHFFFAOYSA-N
rxn:5:194936:223341:228833,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)ccc(C)c1F,RJIKQAJZSJJMRK-UHFFFAOYSA-N
rxn:5:194947:228319:227999,COc1nccc(-c2cccc(C#N)c2-c2ccc(C(C)C)cc2F)c1OC,HOJGTCNRWSNYNQ-UHFFFAOYSA-N
rxn:5:194936:223331:227667,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1c(F)ccc(C(C)=O)c1F,FYDYYUCEALJPJW-UHFFFAOYSA-N
rxn:5:194936:223468:228368,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc([N+](=O)[O-])c1C,LKOMUBZUIVVZNW-UHFFFAOYSA-N
rxn:5:194936:223404:228577,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(C#CC)c1,DEGMAAPNQDBGED-UHFFFAOYSA-N
rxn:5:194936:223341:228375,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)ccc(C#N)c1F,ZJIMZMWLZRUCJD-UHFFFAOYSA-N
rxn:5:194936:223404:228588,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(C#CC)c1,PGJRFJWRRIRQHQ-UHFFFAOYSA-N
rxn:5:194936:223319:229114,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1cc(C)ncc1F,PPDVBMZUFQJCBP-UHFFFAOYSA-N
rxn:5:194936:223320:229179,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(F)cnc1F,BISKECFKFBCRSC-UHFFFAOYSA-N
rxn:5:180883:227034:228821,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C)c(F)c1F,XUDFWDUKBREBTG-UHFFFAOYSA-N
rxn:5:194947:229177:227100,Cc1cc(C2CC2)cc(F)c1-c1c(C#N)cccc1-c1c(F)cncc1F,RNELCGDRTFXDEC-UHFFFAOYSA-N
rxn:5:180883:229295:228009,C#Cc1cccc(-c2ccnn2C)c1-c1ccc(C2CC2)c(F)c1,CZAHCNNLDNIYNX-UHFFFAOYSA-N
rxn:5:180878:229037:229073,C#Cc1cccc(-c2ccncc2OC)c1-c1ccc(C)c(F)c1,WXKSDKXVCQKZPA-UHFFFAOYSA-N
rxn:5:194936:223462:229125,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1cncc(C)c1F,GORIYTLNIQUJFB-UHFFFAOYSA-N
rxn:5:182506:227034:228825,Cc1cc(F)c(-c2c(C)cccc2-c2c(C#N)cccc2C2CC2)cc1F,GOBYNTJUBHTUDE-UHFFFAOYSA-N
rxn:5:180878:228372:227034,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cc(F)c(C#N)cc1F,WCHLXMGVTCRMDD-UHFFFAOYSA-N
rxn:5:182507:228821:227034,Cc1ccc(-c2c(C)cccc2-c2c(C#N)cccc2C2CC2)c(F)c1F,CYOGIXVUPGHIIO-UHFFFAOYSA-N
rxn:5:181279:229037:229100,CCc1cccc(-c2ccnc(C)c2F)c1-c1ccc(C)c(F)c1,RSYZTOFMPFBCHC-UHFFFAOYSA-N
rxn:5:181285:228319:229011,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)s1,QNCMASKSSHJXFR-UHFFFAOYSA-N
rxn:5:194947:229255:228646,Cc1cc(-c2c(C#N)cccc2-c2ccncc2F)cc(F)c1C,GMKYAFUDLWRIKR-UHFFFAOYSA-N
rxn:5:180878:228829:229073,C#Cc1cccc(-c2ccncc2OC)c1-c1cc(F)c(C)c(F)c1,IHGWAZZOMVBOFW-UHFFFAOYSA-N
rxn:5:194949:228009:229062,Cn1c(C#N)ccc1-c1cccc(C#N)c1-c1ccc(C2CC2)c(F)c1,KIPWXWASGDQTNC-UHFFFAOYSA-N
rxn:5:180883:229107:227100,C#Cc1cccc(-c2c(C)cncc2F)c1-c1c(C)cc(C2CC2)cc1F,STMZGRBGJZAQJR-UHFFFAOYSA-N
rxn:5:194936:229072:229177,C#Cc1ncc(-c2cncc(SC)c2)cc1-c1c(F)cncc1F,RSUHIFPPGGECLW-UHFFFAOYSA-N
rxn:5:194936:223397:228749,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1cc(C#N)ccc1F,QRCKFKILRHDTNI-UHFFFAOYSA-N
rxn:5:182507:228009:228319,COc1nccc(-c2cccc(C)c2-c2ccc(C3CC3)c(F)c2)c1OC,HPWOWRLHGCTUQF-UHFFFAOYSA-N
rxn:5:178993:228913:227100,CCOc1cccc(-c2ccnc(OC)c2F)c1-c1c(C)cc(C2CC2)cc1F,DHYDKDWYIUNMPA-UHFFFAOYSA-N
rxn:5:198417:223341:226026,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1F,AHIDPIXQHBCTJR-UHFFFAOYSA-N
rxn:5:194936:223461:228892,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1cc(F)nc(C#N)c1,JVKPZDSCAADOKX-UHFFFAOYSA-N
rxn:5:194936:228312:229063,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1ccncc1C#N,FVIRYPBRIABFIQ-UHFFFAOYSA-N
rxn:5:198417:223341:227023,CC(c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1)N(C)C,KWTCNHIXXRJEBX-UHFFFAOYSA-N
rxn:5:198417:223313:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccc(C5(O)CC5)cc4)sc23)s1,XPFXQLCXIFLXBL-UHFFFAOYSA-N
rxn:5:194936:229226:228784,C#Cc1ncc(-c2ccc(C#N)s2)cc1-c1ccc(F)c(OC)c1,IDYUXQKZZFBPGP-UHFFFAOYSA-N
rxn:5:194947:228688:228279,CCOc1cnccc1-c1cccc(C#N)c1-c1c(F)cc(CC)cc1F,URDPATUQZAYANA-UHFFFAOYSA-N
rxn:5:194936:223454:227392,C#Cc1ncc(-c2ccc[nH]c2=O)cc1-c1cncc(-n2cccc2)c1,YCAYFFKHOMIRGO-UHFFFAOYSA-N
rxn:5:194936:229270:228406,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1c(F)ccc(OC)c1F,SUIIAYIPHLEZQM-UHFFFAOYSA-N
rxn:5:194936:223415:228375,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1c(F)ccc(C#N)c1F,SWUCZIKDXOCCNN-UHFFFAOYSA-N
rxn:5:194936:229058:223367,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cnc2[nH]ccc2c1F,INBBTGYYHVDOFB-UHFFFAOYSA-N
rxn:5:194936:223379:227401,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cccc(-c2cnco2)c1,JZHNNUFXUAGISD-UHFFFAOYSA-N
rxn:5:181285:228046:228612,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1cccc(OC)c1C,PBXOAUSZLYPQEX-UHFFFAOYSA-N
rxn:5:194936:223012:229177,C#Cc1ncc(-c2ccc3[nH]c(C(=O)OC)cc3c2)cc1-c1c(F)cncc1F,FDLCFGHQHXODAO-UHFFFAOYSA-N
rxn:5:194949:228532:228046,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc4sccc4c3)ccnc21,IBJIFMHAHHJELP-UHFFFAOYSA-N
rxn:5:194936:228035:229177,C#Cc1ncc(-c2cn(C)c3ncccc23)cc1-c1c(F)cncc1F,YDGVEOIXYPZPAF-UHFFFAOYSA-N
rxn:5:194936:223397:229255,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1ccncc1F,HWKLWANZAIPXFK-UHFFFAOYSA-N
rxn:5:194936:223320:229042,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cccc(C)c1F,MNBVNFUCPUNVEI-UHFFFAOYSA-N
rxn:5:194936:229270:226037,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1ccc(C(F)(F)F)c(OC)c1F,QSMVLVLEYJEURP-UHFFFAOYSA-N
rxn:5:199082:223456:227120,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C2CCC2)cc1F,CPPXPQJUEXKBDA-UHFFFAOYSA-N
rxn:5:194936:223331:227653,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cncc(-c2cscn2)c1,KNEYODWQUQWJCM-UHFFFAOYSA-N
rxn:5:196350:228844:223456,Cc1c(-c2ccnc(-c3cccc(-c4ccc(=O)[nH]n4)c3)c2)ccc(F)c1F,GHSFLRMBNOBLLT-UHFFFAOYSA-N
rxn:5:194936:223315:227849,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1ccnc2ccccc12,WTRVLWOXTJKACX-UHFFFAOYSA-N
rxn:5:194936:223338:227651,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1cncc(-c2nccs2)c1,JQGNQYDEOFHARQ-UHFFFAOYSA-N
rxn:5:194936:228925:228999,C#Cc1cncc(-c2cc(-c3cc(SC)cnc3F)cnc2C#C)c1,QJTISRXCOGVALP-UHFFFAOYSA-N
rxn:5:194936:228711:227442,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cncc(-c2ccoc2)c1,WDFXOACQBJANGP-UHFFFAOYSA-N
rxn:5:194936:223466:225603,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc(C2(C#N)CCC2)c1F,PTRLKJZTYQCQKJ-UHFFFAOYSA-N
rxn:5:194936:228827:228732,C#Cc1ncc(-c2cc(F)c(F)cc2C)cc1-c1cccc(C#N)c1F,DUKRHLSILZSEHG-UHFFFAOYSA-N
rxn:5:199055:227025:223456,CCc1ncc(C2CC2)cc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,PEXFCVJGYWETCK-UHFFFAOYSA-N
rxn:5:194934:223011:228719,C#Cc1nc(-c2cc(C#N)ncc2C)ccc1-c1cc2[nH]ncc2cc1OC(C)C,HDEXCLQYSDUJCB-UHFFFAOYSA-N
rxn:5:194934:223424:227280,C#Cc1nc(-c2cc(C#N)ncc2C(C)C)ccc1-c1ccc(C=NO)cc1,NWIGDGJQZRSLOP-UHFFFAOYSA-N
rxn:5:194936:223468:228917,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cnc(F)c(OC)c1,VUBZSEYTZLOFDI-UHFFFAOYSA-N
rxn:5:194936:223466:228431,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(F)cc(F)c1SC,RDUCMINKKGLLCD-UHFFFAOYSA-N
rxn:5:198433:226138:223456,Cc1cc(C#N)cc(C2CC2)c1-c1ccc(-c2ccc(=O)[nH]n2)c2ncoc12,IZHDZXSCYZRMFE-UHFFFAOYSA-N
rxn:5:198435:223373:223248,O=c1ccc2cc(-c3cc(-c4c(F)ccc5[nH]ncc45)c4cnoc4c3)cnc2[nH]1,DSBVUSPQLVEVNP-UHFFFAOYSA-N
rxn:5:194936:223469:228419,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(F)c(SC)cc1F,IDINCQYDCMFXOP-UHFFFAOYSA-N
rxn:5:180883:228877:228419,C#Cc1cccc(-c2ccnn2C2CC2F)c1-c1cc(F)c(SC)cc1F,IXKYPANSMJDTCK-UHFFFAOYSA-N
rxn:5:180883:229020:228825,C#Cc1cccc(-c2cc(C)nc(C)c2)c1-c1cc(F)c(C)cc1F,ROSWNEPHKSPXNW-UHFFFAOYSA-N
rxn:5:181432:228419:229248,CSc1cc(F)c(-c2c(-c3c(C)cnn3C)cccc2C2CC2)cc1F,CCXYZLCLASEXGI-UHFFFAOYSA-N
rxn:5:194936:228212:229177,C#Cc1ncc(-c2ccc(-n3cccc3)s2)cc1-c1c(F)cncc1F,GXXIMBDPWGZWBX-UHFFFAOYSA-N
rxn:5:194936:223465:227711,C#Cc1ncc(-c2ccn[nH]2)cc1-c1ccc(F)c(OC(F)F)c1,AFLKXBZMHOWXSZ-UHFFFAOYSA-N
rxn:5:181432:228419:229071,COc1cc(-c2cccc(C3CC3)c2-c2cc(F)c(SC)cc2F)ccn1,KBVVQLMGVUTUJF-UHFFFAOYSA-N
rxn:5:194936:228052:228913,C#Cc1ncc(-c2ccc3nnccc3c2)cc1-c1ccnc(OC)c1F,GSCMJTYSVPQRKY-UHFFFAOYSA-N
rxn:5:194936:228654:227780,C#Cc1ncc(-c2ccn3nccc3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,FBKOEYBUFAVSSV-UHFFFAOYSA-N
rxn:5:194936:223467:226326,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cccc(C2(C#N)CC2)c1F,SPGSZHMKFYEOCO-UHFFFAOYSA-N
rxn:5:194936:228354:228883,C#Cc1ncc(-c2ccc(-n3ccnc3)s2)cc1-c1cc(C#N)cnc1F,KRBDNEKUNIHSLK-UHFFFAOYSA-N
rxn:5:194936:223379:227650,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cncc(-c2cncs2)c1,XXNYKESTHDOMAN-UHFFFAOYSA-N
rxn:5:180883:228689:228419,C#Cc1cccc(-c2cnccc2OCC)c1-c1cc(F)c(SC)cc1F,RHEBCFXJJDRAMY-UHFFFAOYSA-N
rxn:5:194936:223341:228462,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccnc(OC(F)F)c1,AFSUWBUMZAKLTC-UHFFFAOYSA-N
rxn:5:180878:227100:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1c(C)cc(C2CC2)cc1F,VAHSWGDLPGWIEE-UHFFFAOYSA-N
rxn:5:194936:229299:228475,C#Cc1ncc(-c2ccn(C)n2)cc1-c1cccc([N+](=O)[O-])c1F,SMWDRRRJUCPZPC-UHFFFAOYSA-N
rxn:5:194936:223468:227373,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-n2cccn2)c1,HPAIOUHFNCCNHU-UHFFFAOYSA-N
rxn:5:194936:229227:227759,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1c(F)cc(F)c(OC)c1F,PYJHQXBXNVMAIU-UHFFFAOYSA-N
rxn:5:180878:229010:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(C(C)C)cs1,SSQMRCCUKBPZKV-UHFFFAOYSA-N
rxn:5:194936:223375:228992,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cccc(C#N)c1,BPYBQWJWEPEIJC-UHFFFAOYSA-N
rxn:5:194947:228913:228430,COc1nccc(-c2cccc(C#N)c2-c2c(F)cc(SC)cc2F)c1F,BUKAORLJUYGUCM-UHFFFAOYSA-N
rxn:4:205353:227429,N#CC1(c2cncc(-c3cncc(-c4cccs4)c3)c2)CC1,YWGZEWAGURPJOK-UHFFFAOYSA-N
rxn:4:212256:228698,CCC(=O)c1ccc(-c2cc(C)cc3cnc(Cl)nc23)s1,FZWODRFFVDGOTI-UHFFFAOYSA-N
rxn:4:213504:229075,Cc1cc(-c2cncc(CN(C)CC#N)c2)sc1C#N,GHMQJFYUNBZGLU-UHFFFAOYSA-N
rxn:4:207305:227612,COc1cc(-c2cnn(C3CCCCO3)c2)c2ccnc(C#N)c2c1,SAWWVZWGHHXONR-UHFFFAOYSA-N
rxn:4:203107:225013,CN(C)S(=O)(=O)Oc1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,VBSHUPKDKDRTCP-UHFFFAOYSA-N
rxn:4:218054:225349,CCCOc1c(F)c(F)c(-c2cnc3cnc(Cl)cn23)c(F)c1F,DSAATURYNNEQJM-UHFFFAOYSA-N
rxn:4:207305:229010,COc1cc(-c2cc(C(C)C)cs2)c2ccnc(C#N)c2c1,BIJNCQKJNKPUOZ-UHFFFAOYSA-N
rxn:4:201458:229331,CCN(CC)S(=O)(=O)c1cncc(-c2cccs2)c1Cl,QBCBILSPRAMFQR-UHFFFAOYSA-N
rxn:4:210086:226595,CC(C)Oc1c(Cl)ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1F,VUMDVGCLQJQCAO-UHFFFAOYSA-N
rxn:4:188710:226337,COC(OC)c1cncc(-c2cc(C3CC3)cc(C#N)c2Cl)c1,LWOKKJWUPSLALN-UHFFFAOYSA-N
rxn:4:211973:227798,Cc1[nH]c2cnccc2c1-c1ccc(Cl)c([N+](=O)[O-])c1F,VKQWROPSEOZXHO-UHFFFAOYSA-N
rxn:4:199269:229010,CC1CCc2c(cncc2-c2cc(C(C)C)cs2)C1=O,WEDMNNWKLTZTJN-UHFFFAOYSA-N
rxn:4:192168:229010,CC(C)Oc1cc(-c2cc(C(C)C)cs2)cnc1Cl,UOZKAYAATPJUES-UHFFFAOYSA-N
rxn:4:191983:223282,CC(N=C=S)c1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1,TXWWOWPRJZZQLL-UHFFFAOYSA-N
rxn:4:199032:229010,CC(C)c1csc(-c2cncc3c2CCCC3=O)c1,NHPATIAQXOXBMP-UHFFFAOYSA-N
rxn:4:207987:228479,N#Cc1nc(Cl)sc1-c1ccc(F)c([N+](=O)[O-])c1,SEVFELYGEATFIL-UHFFFAOYSA-N
rxn:4:198426:229205,CCc1csc(-c2cnc(Cl)c3sccc23)c1,NNHXWLJQDKCUQZ-UHFFFAOYSA-N
rxn:4:218056:222445,COc1cccc(CNC(=O)c2cccc(-c3cnc4[nH]ncc4c3Cl)c2F)c1,DRXYLTXXGIANBE-UHFFFAOYSA-N
rxn:4:217551:229009,Cc1cc(-c2cc(C3CC3)cs2)c2ncc([N+](=O)[O-])n2c1,VRCVZMXSJQDUJN-UHFFFAOYSA-N
rxn:4:208152:228990,CCCc1ccc(-c2cnc([N+](=O)[O-])cc2Cl)s1,SPHBUOYWDMDMSP-UHFFFAOYSA-N
rxn:4:195445:229009,CC(=O)c1cc(-c2cc(C3CC3)cs2)cnc1Cl,GCQVFVKATAWTOX-UHFFFAOYSA-N
rxn:4:207305:228542,CCCCc1ccc(-c2cc(OC)cc3c(C#N)nccc23)s1,ZJOQECJIDDTKBB-UHFFFAOYSA-N
rxn:4:211436:227323,CCC(C)c1cc(-c2ccnc3[nH]cc(Cl)c23)cnc1Cl,LUHJYYNRLGMNRL-UHFFFAOYSA-N
rxn:4:195366:226043,COc1c(F)cc(Cl)c(-c2cnc(SC)c(Cl)c2)c1[N+](=O)[O-],CFBXMWOOSWAIEW-UHFFFAOYSA-N
rxn:4:207974:227780,N#Cc1ncsc1-c1c(F)ccc([N+](=O)[O-])c1F,RXOYMQLNHYDSQD-UHFFFAOYSA-N
rxn:4:192443:226931,Cc1ccc2ncccc2c1-c1cc(F)c(Cn2ccoc2=O)c(F)c1,CLIVNLAMJCZRIF-UHFFFAOYSA-N
rxn:4:199032:228562,CCC(C)c1csc(-c2cncc3c2CCCC3=O)c1,OFYWKLOWGDQLPX-UHFFFAOYSA-N
rxn:4:210086:229073,COc1cnccc1-c1cc(Cl)c2ccnc(C#N)c2c1,AALCZTZDJFHGSY-UHFFFAOYSA-N
rxn:4:207987:228893,N#Cc1nc(Cl)sc1-c1cccc([N+](=O)[O-])c1,ZERMRDVYTOGHGI-UHFFFAOYSA-N
rxn:4:191278:229009,FC(F)Oc1cc(-c2cc(C3CC3)cs2)cnc1Cl,OMKZDFJWRLJPIP-UHFFFAOYSA-N
rxn:4:199147:227178,CN1C(=O)c2cccc(-c3cccc4cnc(Cl)cc34)c2S1(=O)=O,VBSCPZONZWTUSS-UHFFFAOYSA-N
rxn:4:212255:228479,Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2)c2nc(Cl)ncc12,RVYOJLTXRFJBIJ-UHFFFAOYSA-N
rxn:4:200146:229099,COC(=O)Cc1cc(-c2c(C)ccnc2F)cc(C#N)c1[N+](=O)[O-],BPNMVHHZJDPACJ-UHFFFAOYSA-N
rxn:4:198325:227795,Cc1cnc(Cl)c(-c2ccc(F)c([N+](=O)[O-])c2F)c1C,XLMBZJSBEPSSEC-UHFFFAOYSA-N
rxn:4:212256:225993,COC(=O)c1ccc(-c2cc(C)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],AXOKTGPWEWVBMQ-UHFFFAOYSA-N
rxn:4:192176:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1C1CC1,HZEHJNGSEONHPB-UHFFFAOYSA-N
rxn:4:200146:229115,COC(=O)Cc1cc(-c2cc(F)cnc2C)cc(C#N)c1[N+](=O)[O-],SPGYLAJDSSROKY-UHFFFAOYSA-N
rxn:4:205621:227178,CN(C)c1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],XUCRYMIILHPIAU-UHFFFAOYSA-N
rxn:4:188744:227428,COc1cc(-c2cncc(-c3ccco3)c2)ccc1C=C[N+](=O)[O-],KUABASNZPOKIOI-UHFFFAOYSA-N
rxn:4:192168:227988,CC(C)Oc1cc(-c2cccc(C3CC3)c2F)cnc1Cl,PFJDMFVSIWHLJO-UHFFFAOYSA-N
rxn:4:188744:228770,COc1cc(-c2cncc(C)c2OC)ccc1C=C[N+](=O)[O-],YWBZNYZHYKCXPI-UHFFFAOYSA-N
rxn:4:196433:228888,Cc1cc(-c2cc(C#N)ncc2F)cc(-c2cnco2)c1F,AWUWDHYCJULKPL-UHFFFAOYSA-N
rxn:4:201265:226337,COC(=O)c1cc(-c2cc(C3CC3)cc(C#N)c2Cl)cc(C#N)c1[N+](=O)[O-],YLVZUGNZKCMYFB-UHFFFAOYSA-N
rxn:4:195494:223386,Cc1c(-c2cc(/C=N/O)ccc2Cl)cc(C#N)c(F)c1F,ZURHIMMBRANBKN-IFRROFPPSA-N
rxn:4:192975:229157,COc1cc(-c2ccnc(C#N)n2)cc(-c2ccncc2)c1F,LICSYVQOYZLRFI-UHFFFAOYSA-N
rxn:4:210271:228013,O=[N+]([O-])c1ccc(-c2ccc(F)c(C3CC3)c2)c2cnc(Cl)cc12,GJOWABGMRPWITL-UHFFFAOYSA-N
rxn:4:212207:227695,COc1cc(-c2cc(C)cc3nccnc23)cc([N+](=O)[O-])c1,KNCPBCWIXZHDMW-UHFFFAOYSA-N
rxn:4:210095:229212,Cc1ccncc1-c1cc(F)c2ccnc(C#N)c2c1,VDMMQMOLIQVQFN-UHFFFAOYSA-N
rxn:4:181914:229157,Cc1cc(-c2ccnc(C#N)n2)cc(C2OCCO2)c1F,RUQYMTNIMCJNRH-UHFFFAOYSA-N
rxn:4:188176:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)cc(F)c1OC(F)F,MRXVZCSTBDYNEJ-UHFFFAOYSA-N
rxn:4:186347:227178,CC(C)COc1c(F)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],CLKMKNFCCZTMSX-UHFFFAOYSA-N
rxn:4:203107:228773,CCc1cc(-c2cncc(OS(=O)(=O)N(C)C)c2)cnc1Cl,UTKPTVYSDADHNK-UHFFFAOYSA-N
rxn:4:205353:227423,N#CC1(c2cncc(-c3ccc(-c4cccnc4)s3)c2)CC1,FZGZQSUILAQSEP-UHFFFAOYSA-N
rxn:4:188744:228232,COc1cc(-c2cnc(Cl)c(C3CC3)c2)ccc1C=C[N+](=O)[O-],VASVPETYWXMPTF-UHFFFAOYSA-N
rxn:4:217551:228094,CCCOc1cncc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1,ACWHDKAKWYXREJ-UHFFFAOYSA-N
rxn:4:192548:226134,Cc1c(-c2cncc(OC3CCOC3)c2)cc(C#N)cc1C1CC1,LYJAPAMRTJEGMU-UHFFFAOYSA-N
rxn:4:206957:229009,CC1CCN(S(=O)(=O)c2cncc(-c3cc(C4CC4)cs3)c2)CC1,BMXCGOQJELFSNT-UHFFFAOYSA-N
rxn:4:217539:226565,CCOc1cc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c(F)cc1OC,QYHLUMDZGCQUIX-UHFFFAOYSA-N
rxn:4:188189:228232,O=[N+]([O-])c1c(OC(F)F)ccc(-c2cnc(Cl)c(C3CC3)c2)c1F,GMQOZJJCLYCTAW-UHFFFAOYSA-N
rxn:4:188123:226340,N#Cc1cc(-c2cnc(Cl)c(OCC(F)F)c2)c(Cl)c(C2CC2)c1,MMJUGKVGSISBTH-UHFFFAOYSA-N
rxn:4:220837:226189,N#Cc1ncnc2[nH]cc(-c3ccc(C4CCCC4)c(F)c3)c12,NIIVSKBTBQBZTP-UHFFFAOYSA-N
rxn:4:217360:228943,O=[N+]([O-])c1cc(Cl)cc2[nH]nc(-c3c(F)ccc(Cl)c3F)c12,QIVKIYGTPHTOFA-UHFFFAOYSA-N
rxn:4:192501:229033,Cc1ccc(-c2ccc(CN(C)C)cc2F)cc1Cl,VBXVXGYPTSEPJG-UHFFFAOYSA-N
rxn:4:217539:226023,Cc1c(-c2ccc(Cl)c(OCC(F)F)c2F)cc([N+](=O)[O-])c2[nH]ncc12,PPOHYEHJAUEYGS-UHFFFAOYSA-N
rxn:4:178664:227780,O=[N+]([O-])c1ccc(F)c(-c2ccc(OC(F)F)c(F)c2Cl)c1F,GIRKQSZGBFOFKR-UHFFFAOYSA-N
rxn:4:218243:227116,Cc1cc(-c2cc(C3CC3)cc(Cl)c2C)c2[nH]nnc2c1,ALBPKTWQWOQNHR-UHFFFAOYSA-N
rxn:4:217357:228004,O=[N+]([O-])c1cc(-c2ccc(C3CC3)c(Cl)c2)cc2[nH]nc(Cl)c12,DVWGIDKHIDBRGD-UHFFFAOYSA-N
rxn:4:192491:228009,CN(C)Cc1cc(Cl)cc(-c2ccc(C3CC3)c(F)c2)c1,RAGZUVBFDAZFJD-UHFFFAOYSA-N
rxn:4:188721:226340,N#Cc1cc(-c2cnc(Cl)c(OCC3CC3)c2)c(Cl)c(C2CC2)c1,KAUWZWARADIPAG-UHFFFAOYSA-N
rxn:4:192503:228265,CC(=O)c1cc(-c2cc(F)cc(CN(C)C)c2)ccc1Cl,NTSJADXJVDZYOA-UHFFFAOYSA-N
rxn:4:208363:225723,CN(C)CCOc1ccc(-c2cn(C3CC3)cn2)cc1Cl,DSKONHIWQDYFAD-UHFFFAOYSA-N
rxn:4:191914:228563,CCC(=O)c1cc(-c2cc(CC(C)C)cs2)cnc1F,KCCOMZRZUMTWSA-UHFFFAOYSA-N
rxn:4:188744:223324,COc1cc(-c2cc(C)c3cn[nH]c3c2)ccc1C=C[N+](=O)[O-],ABUWQCHHFSWZFU-UHFFFAOYSA-N
rxn:4:205353:228018,N#CC1(c2cncc(-c3cc(F)cc(C4CC4)c3)c2)CC1,OJUAENMJURFUEA-UHFFFAOYSA-N
rxn:4:218182:228172,CCOc1cccc(-c2cc(F)c3cnc(Cl)nn23)c1F,OMBGLYLYPBBHIC-UHFFFAOYSA-N
rxn:4:218105:227669,COc1c(F)c(C)cc(-c2ccc3cnc(Cl)nn23)c1F,ASVMXLKLWOENAZ-UHFFFAOYSA-N
rxn:4:208261:229011,C#Cc1ncc(-c2ccc(C3CC3)s2)c(C)n1,LHBDHRBFUGREOS-UHFFFAOYSA-N
rxn:4:188033:227835,COC(=O)c1cc(-c2ccc(C)c(C3CC3)c2)c(C#N)o1,XODHSMQFLKWQMN-UHFFFAOYSA-N
rxn:4:203107:227429,CN(C)S(=O)(=O)Oc1cncc(-c2cncc(-c3cccs3)c2)c1,PUPSVRWWMCLSJB-UHFFFAOYSA-N
rxn:4:203107:229075,Cc1cc(-c2cncc(OS(=O)(=O)N(C)C)c2)sc1C#N,ZCRMTUSPFCXZBN-UHFFFAOYSA-N
rxn:4:203107:227645,CN(C)S(=O)(=O)Oc1cncc(-c2ccc(-c3ccncn3)s2)c1,PKFUEOWUTIUWID-UHFFFAOYSA-N
rxn:4:210260:223410,O=[N+]([O-])c1cnc2ccc(-c3c[nH]c4cnccc34)cc2c1Cl,UCAUNKGNERTENY-UHFFFAOYSA-N
rxn:4:192189:223410,COc1c(C)cc(-c2c[nH]c3cnccc23)cc1[N+](=O)[O-],ZFRACMXLYQCVOK-UHFFFAOYSA-N
rxn:4:218332:228367,Cc1ncc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)n2n1,SDHGEGYBOLFULH-UHFFFAOYSA-N
rxn:4:211944:225603,Cc1cncc2[nH]cc(-c3cccc(C4(C#N)CCC4)c3F)c12,CORHUHLYLYBCEP-UHFFFAOYSA-N
rxn:4:210086:227636,N#Cc1nccc2c(Cl)cc(-c3ccc(-c4cnccn4)s3)cc12,XYMQKSUVOIKTAF-UHFFFAOYSA-N
rxn:4:188033:226950,COC(=O)c1cc(-c2cc(C)c3ncccc3c2)c(C#N)o1,XBLQWINSUQFXLC-UHFFFAOYSA-N
rxn:4:218182:226600,CCOc1c(F)c(C)cc(-c2cc(F)c3cnc(Cl)nn23)c1F,ZFUVCWBOQWPLEX-UHFFFAOYSA-N
rxn:4:188033:228013,COC(=O)c1cc(-c2ccc(F)c(C3CC3)c2)c(C#N)o1,WDMXYHDQZPWXPO-UHFFFAOYSA-N
rxn:4:211527:226084,O=C1CCCCc2ccc(-c3c[nH]c4cncc(Cl)c34)cc21,OSCBHLFRBPRFBB-UHFFFAOYSA-N
rxn:4:218182:228626,CCc1cccc(-c2cc(F)c3cnc(Cl)nn23)c1F,RQXAMOJVLPZLLK-UHFFFAOYSA-N
rxn:4:212255:226717,CCOc1ccc(-c2ccc(C)c3cnc(Cl)nc23)cc1[N+](=O)[O-],ICGTWEUINAGJCH-UHFFFAOYSA-N
rxn:4:191986:223410,CCc1ccc(-c2c[nH]c3cnccc23)cc1[N+](=O)[O-],CRDLVIPLZRUAKX-UHFFFAOYSA-N
rxn:4:211527:226326,N#CC1(c2cccc(-c3c[nH]c4cncc(Cl)c34)c2F)CC1,BIVLQMSPBVLBSX-UHFFFAOYSA-N
rxn:4:203107:228384,CN(C)S(=O)(=O)Oc1cncc(-c2ccc(-c3nccs3)s2)c1,ZAKKFLDUYSDMEG-UHFFFAOYSA-N
rxn:4:218182:228242,COc1cc(F)c(C)cc1-c1cc(F)c2cnc(Cl)nn12,YYEVBNWORJNYOX-UHFFFAOYSA-N
rxn:4:218410:226717,CCOc1ccc(-c2c(C)nc3cncc(Cl)n23)cc1[N+](=O)[O-],NGCCDKQOJNOOHJ-UHFFFAOYSA-N
rxn:4:211916:227798,Cc1cnc2cccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)n12,RUAXWRHYNUMLJM-UHFFFAOYSA-N
rxn:4:218182:226000,CC(=O)Oc1ccc(-c2cc(F)c3cnc(Cl)nn23)cc1[N+](=O)[O-],SHTHMTVYNXLWRT-UHFFFAOYSA-N
rxn:4:211600:227028,N#CC1(c2cccc(-c3c[nH]c4cncc(F)c34)c2)CC1,XWASTDJPLVHDSF-UHFFFAOYSA-N
rxn:4:203107:227981,CN(C)S(=O)(=O)Oc1cncc(-c2ccc(C3CC3)cc2Cl)c1,YSPFIJUHLFBBFV-UHFFFAOYSA-N
rxn:4:205661:229075,Cc1cc(-c2cncc(S(=O)(=O)N(C)C)c2)sc1C#N,UDMCJAGLJBAAFB-UHFFFAOYSA-N
rxn:4:188449:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)cc([N+](=O)[O-])c1F,MXACIARBKYFIFN-UHFFFAOYSA-N
rxn:4:205353:228588,CC#Cc1cc(-c2cncc(C3(C#N)CC3)c2)ccn1,FOVJCXJDTMQCNJ-UHFFFAOYSA-N
rxn:4:205500:229075,Cc1cc(-c2cncc(C(C)(C)C#N)c2)sc1C#N,MHPGYXHPCFILQY-UHFFFAOYSA-N
rxn:4:188033:226932,COC(=O)c1cc(-c2cnc3ccc(C)cc3c2)c(C#N)o1,JRHKNDZKFPXDMG-UHFFFAOYSA-N
rxn:4:218105:226600,CCOc1c(F)c(C)cc(-c2ccc3cnc(Cl)nn23)c1F,YAIFXKCZYBZDRO-UHFFFAOYSA-N
rxn:4:211527:227028,N#CC1(c2cccc(-c3c[nH]c4cncc(Cl)c34)c2)CC1,QSUMVPJQTDOBNC-UHFFFAOYSA-N
rxn:4:205500:228667,CC(C)(C#N)c1cncc(-c2cc3ncccc3s2)c1,CIABWDSGYUAZRD-UHFFFAOYSA-N
rxn:4:203107:229011,CN(C)S(=O)(=O)Oc1cncc(-c2ccc(C3CC3)s2)c1,YQRJFTSVMPLETN-UHFFFAOYSA-N
rxn:4:211527:226969,O=C1CCCc2cc(-c3c[nH]c4cncc(Cl)c34)ccc21,IPOGYLMSTKVEOT-UHFFFAOYSA-N
rxn:4:203107:228638,Cc1cc(C)c(Cl)c(-c2cncc(OS(=O)(=O)N(C)C)c2)c1,RIKGGWMYRYSZAE-UHFFFAOYSA-N
rxn:4:205353:227410,N#CC1(c2cncc(-c3cc(-c4ccncc4)cs3)c2)CC1,FRQXEHYDDOVOFX-UHFFFAOYSA-N
rxn:4:206432:229322,O=S(=O)(c1cncc(-c2sccc2Cl)c1Cl)N1CCCC1,YUOMDUZQQZICSG-UHFFFAOYSA-N
rxn:4:201248:228698,CCC(=O)c1ccc(-c2c(C#N)ccc(C(=O)OC)c2[N+](=O)[O-])s1,WVCYBUSHOMZIBW-UHFFFAOYSA-N
rxn:4:210118:227621,Cc1nccn1-c1ccc(-c2cc3c(C#N)nccc3c(F)c2F)s1,BXVBRGKIJXAGFK-UHFFFAOYSA-N
rxn:4:191633:228711,Cc1cnc(C#N)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1,BPTABGYVNHFWMA-UHFFFAOYSA-N
rxn:4:195525:228213,CCc1cc(Cl)ncc1-c1cc(-n2cccc2)cs1,CWYMRXRMHNWPTB-UHFFFAOYSA-N
rxn:4:206432:229079,O=S(=O)(c1cncc(-c2csc(C3CC3)n2)c1Cl)N1CCCC1,CAMFTRSVGITFCG-UHFFFAOYSA-N
rxn:4:201458:228351,CCN(CC)S(=O)(=O)c1cncc(-c2cc(-n3ccnc3)cs2)c1Cl,XCAHTDDGVPASIJ-UHFFFAOYSA-N
rxn:4:199454:227175,CCOC(=O)Cc1ccc(-c2ccc3c(Cl)nccc3c2)c([N+](=O)[O-])c1C#N,SNSLAGNNPLQJIE-UHFFFAOYSA-N
rxn:4:188655:225349,CCCOc1c(F)c(F)c(-c2cc(C)cc([N+](=O)[O-])c2OC(F)F)c(F)c1F,YBDOITVVDZYUCN-UHFFFAOYSA-N
rxn:4:217666:225011,CC(C)n1cc(-c2cccc(C3(C#N)CCCC3)c2F)c2c(Cl)ncnc21,YNPRJMWBXUBWNL-UHFFFAOYSA-N
rxn:4:200137:229076,COC(=O)Cc1ccc(-c2sc(C#N)cc2C)c(C#N)c1[N+](=O)[O-],MMQVSTHNPIMXJY-UHFFFAOYSA-N
rxn:4:218105:228272,COc1c(C)ccc(-c2ccc3cnc(Cl)nn23)c1F,FAFPNUUSQDHTRV-UHFFFAOYSA-N
rxn:4:206432:227176,O=S(=O)(c1cncc(-c2ccc3ccnc(Cl)c3c2)c1Cl)N1CCCC1,DIRPZHKNWDBVRH-UHFFFAOYSA-N
rxn:4:210086:229072,CSc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,HTIZWPYJAJLGTL-UHFFFAOYSA-N
rxn:4:206432:229080,O=S(=O)(c1cncc(-c2cnc(C3CC3)s2)c1Cl)N1CCCC1,JNQQSVNEVDPCMN-UHFFFAOYSA-N
rxn:4:200137:223217,COC(=O)Cc1ccc(-c2ccc3c(=O)[nH]ccc3c2)c(C#N)c1[N+](=O)[O-],OMZRIEIOZICRGF-UHFFFAOYSA-N
rxn:4:218105:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc3cnc(Cl)nn23)c1,PWLVTHJOAPYKSM-UHFFFAOYSA-N
rxn:4:206432:229287,Cc1ccsc1-c1cncc(S(=O)(=O)N2CCCC2)c1Cl,MTRROMCSELEWLR-UHFFFAOYSA-N
rxn:4:218332:227686,COc1ccc(-c2ccc3cnc(C)nn23)cc1[N+](=O)[O-],MMLKHWJNTBMYMA-UHFFFAOYSA-N
rxn:4:205245:226429,CCc1cc(C#N)ncc1-c1ccc(N2CCCC(C)C2)s1,NSPYMCKMIDMLFH-UHFFFAOYSA-N
rxn:5:198420:227072:227100,COc1cc(C2CC2)ccc1-c1cnc2ccsc2c1-c1c(C)cc(C2CC2)cc1F,YYCQSWXBVHFMDF-UHFFFAOYSA-N
rxn:5:198417:223341:223398,CNCc1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1,RXCHGIVVMAKASH-UHFFFAOYSA-N
rxn:5:194936:227066:228475,C#Cc1ncc(-c2cccc(C(=O)C3CC3)c2)cc1-c1cccc([N+](=O)[O-])c1F,QXTMTOPVPZYOPW-UHFFFAOYSA-N
rxn:5:180883:228043:228419,C#Cc1cccc(-c2cccc3ncn(C)c23)c1-c1cc(F)c(SC)cc1F,VHLSIDUNNMUWKR-UHFFFAOYSA-N
rxn:5:181285:229112:228419,CCc1cccc(-c2ccc(=O)n(C)c2)c1-c1cc(F)c(SC)cc1F,DFGLXENRRDAERV-UHFFFAOYSA-N
rxn:5:194936:223373:229177,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1c(F)cncc1F,QYSPCKWHGGNDCW-UHFFFAOYSA-N
rxn:5:194936:223468:226692,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2c(C)noc2C)s1,YSZVLPJZLKBMBR-UHFFFAOYSA-N
rxn:5:194936:228041:229177,C#Cc1ncc(-c2ccnc3cnccc23)cc1-c1c(F)cncc1F,WKBOLVWDHUYKLU-UHFFFAOYSA-N
rxn:5:194947:228735:228430,COc1cncc(C)c1-c1cccc(C#N)c1-c1c(F)cc(SC)cc1F,QEQIXTSWVKHBQI-UHFFFAOYSA-N
rxn:5:194936:229343:226777,C#Cc1ncc(-c2ccsn2)cc1-c1cc(C)c(F)c(OC(F)F)c1,LAYCMUZTYQJUCW-UHFFFAOYSA-N
rxn:5:194936:223375:229099,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1c(C)ccnc1F,REACIITWILTTCM-UHFFFAOYSA-N
rxn:5:194936:223338:229100,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1ccnc(C)c1F,GDLJJOWOBHHWRW-UHFFFAOYSA-N
rxn:5:194936:223319:228913,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1ccnc(OC)c1F,RQWGFSDQIRCQFX-UHFFFAOYSA-N
rxn:5:194947:228913:228792,COc1nccc(-c2cccc(C#N)c2-c2ccc(SC)c(F)c2)c1F,PWMIADFEIXZVBW-UHFFFAOYSA-N
rxn:5:181285:229063:228791,CCc1cccc(-c2ccncc2C#N)c1-c1ccc(SC)cc1F,XUJQMGUZTSMTHS-UHFFFAOYSA-N
rxn:5:194947:229283:228009,N#Cc1cccc(-c2ccncc2)c1-c1ccc(C2CC2)c(F)c1,QOHYTGAKDPRBGU-UHFFFAOYSA-N
rxn:5:194936:223404:228906,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(C(F)F)c1,ZSSQZJXLQGCXIH-UHFFFAOYSA-N
rxn:5:195323:228319:227999,COc1nccc(-c2ccnc(OC)c2-c2ccc(C(C)C)cc2F)c1OC,DPCMRZZNDDJPKU-UHFFFAOYSA-N
rxn:5:194936:223343:229137,C#Cc1ncc(-c2ccc3c(c2)NC(=O)C3)cc1-c1c(F)cccc1F,XXAQDXTULGKYDM-UHFFFAOYSA-N
rxn:5:194936:223404:227397,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(-c2ccco2)c1,RPOMWBHTVNGEBA-UHFFFAOYSA-N
rxn:5:194936:223404:228976,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2c(c1)C=C2,DRRQRKBGBFDEQD-UHFFFAOYSA-N
rxn:5:194936:223214:229137,C#Cc1ncc(-c2ccc3c(c2)CCNC3=O)cc1-c1c(F)cccc1F,AAKHQJFGFJSJKP-UHFFFAOYSA-N
rxn:5:194936:223304:227667,C#Cc1ncc(-c2ccc3[nH]c(C)cc3c2)cc1-c1c(F)ccc(C(C)=O)c1F,JAVRDTGDESAWJQ-UHFFFAOYSA-N
rxn:5:180883:228319:228396,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)cc(OC)cc1F,IPUVJBHXFSHTGD-UHFFFAOYSA-N
rxn:5:194936:223404:229114,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)ncc1F,UDXJVYPWWRFBPJ-UHFFFAOYSA-N
rxn:5:194936:223341:228406,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)ccc(OC)c1F,BWLLJARLCVUDHM-UHFFFAOYSA-N
rxn:5:194936:223463:228377,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cc(C)cc([N+](=O)[O-])c1,HQYFETUVEQZLJK-UHFFFAOYSA-N
rxn:5:180883:228319:228778,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cccc(OC)c1F,PUUQJBPNFDYEAR-UHFFFAOYSA-N
rxn:5:194936:223341:223344,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cccc2c1CC(=O)N2,VWPHMXSTERCAIM-UHFFFAOYSA-N
rxn:5:194936:223320:229177,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(F)cncc1F,VMIOATXHTMPHNJ-UHFFFAOYSA-N
rxn:5:194936:223468:228385,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc([N+](=O)[O-])c(C)c1,LJCHRNOCWKHFNA-UHFFFAOYSA-N
rxn:5:194936:223402:229114,C#Cc1ncc(-c2ccc3[nH]ncc3c2)cc1-c1cc(C)ncc1F,LTAJRSUZOAVFRB-UHFFFAOYSA-N
rxn:5:194936:223404:229208,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(C)c1,CWNBMXCBGLHZCE-UHFFFAOYSA-N
rxn:5:194936:228179:229177,C#Cc1ncc(-c2cc(F)cc(COC)c2)cc1-c1c(F)cncc1F,CEEXXMZOHWILDR-UHFFFAOYSA-N
rxn:5:194936:223468:223283,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(NC)c([N+](=O)[O-])c1,NIIIDGBXJUVAMU-UHFFFAOYSA-N
rxn:5:194949:228613:228764,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2C)cc1F,CCDNEKBRPAHICO-UHFFFAOYSA-N
rxn:5:194949:227834:229177,Cc1cc(-c2c(C#N)cccc2-c2c(F)cncc2F)ccc1C1CC1,XZVVWKMXROUWHL-UHFFFAOYSA-N
rxn:5:194947:229177:227832,Cc1cc(C2CC2)ccc1-c1c(C#N)cccc1-c1c(F)cncc1F,OEYIJAPGDNFDLQ-UHFFFAOYSA-N
rxn:5:181071:228821:227034,COc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C)c(F)c1F,OZFKIYWHGPYEDN-UHFFFAOYSA-N
rxn:5:194949:227832:229255,Cc1cc(C2CC2)ccc1-c1c(C#N)cccc1-c1ccncc1F,BEUQVYVPXKYDCU-UHFFFAOYSA-N
rxn:5:194936:228915:229255,C#Cc1ncc(-c2cc(OC)cnc2F)cc1-c1ccncc1F,WDIKNYMQBGNBHP-UHFFFAOYSA-N
rxn:5:181068:227034:228825,COc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cc(F)c(C)cc1F,VSZHZUVAHYRTJC-UHFFFAOYSA-N
rxn:5:180878:228009:223446,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(C2CC2)c(F)c1,KRTSUWZWGYKNSL-UHFFFAOYSA-N
rxn:5:180878:229100:229037,C#Cc1cccc(-c2ccc(C)c(F)c2)c1-c1ccnc(C)c1F,WPIGJCVTQOZPQQ-UHFFFAOYSA-N
rxn:5:194947:229177:226923,Cc1cc(C2CC2)c(C)cc1-c1c(C#N)cccc1-c1c(F)cncc1F,SFVPFKLQVUCPPL-UHFFFAOYSA-N
rxn:5:182638:228711:229314,Cc1cnc(C#N)c(-c2cc(-c3scnc3C)cc3ccoc23)c1,IEYMCAPLOMOETN-UHFFFAOYSA-N
rxn:5:180883:229283:228009,C#Cc1cccc(-c2ccncc2)c1-c1ccc(C2CC2)c(F)c1,FYPHDRAXSIBPPX-UHFFFAOYSA-N
rxn:5:198417:229291:223191,CNS(=O)(=O)c1ccc(-c2ccnc3cc(-c4cc(C)cs4)sc23)cc1F,UBWFKLWQFMVTIN-UHFFFAOYSA-N
rxn:5:180883:228824:228046,C#Cc1cccc(-c2c(F)cc(C)cc2F)c1-c1ccnc2c1ccn2C,QKTRUFIRQNRHLB-UHFFFAOYSA-N
rxn:5:194936:223465:223238,C#Cc1ncc(-c2ccn[nH]2)cc1-c1cccc(-c2cn[nH]c2)c1,OOSBFQJNMKCKCI-UHFFFAOYSA-N
rxn:5:194936:223464:228796,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(OC)ccc1F,VELQQUMJPUAMMA-UHFFFAOYSA-N
rxn:5:198417:229287:223191,CNS(=O)(=O)c1ccc(-c2ccnc3cc(-c4sccc4C)sc23)cc1F,FHIICAHVJCYLIL-UHFFFAOYSA-N
rxn:5:198417:223464:226026,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4cc[nH]c4)sc23)cc1F,FJFRCZNJNAXUGN-UHFFFAOYSA-N
rxn:5:188515:228319:228791,CCCOc1nccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)cc1F,JRSWYKNZLIQZBC-UHFFFAOYSA-N
rxn:5:194936:223405:227651,C#Cc1ncc(-c2ccc3[nH]cnc3c2)cc1-c1cncc(-c2nccs2)c1,UBEPXLVWTYKCMW-UHFFFAOYSA-N
rxn:5:194936:223414:229125,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cncc(C)c1F,DJCCORIFTYOCPJ-UHFFFAOYSA-N
rxn:5:194936:223456:227401,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cnco2)c1,OMNJHWCRRDMHGJ-UHFFFAOYSA-N
rxn:5:194936:223331:228883,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cc(C#N)cnc1F,VKAVXDJANYHFCS-UHFFFAOYSA-N
rxn:5:194947:228588:228625,CC#Cc1cc(-c2cccc(C#N)c2-c2ccc(CC)cc2F)ccn1,QIARRFNFVYIZLH-UHFFFAOYSA-N
rxn:5:194936:223466:227769,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc([N+](=O)[O-])cnc1OC,NBGUNFIRCBFCJD-UHFFFAOYSA-N
rxn:5:194936:228711:228999,C#Cc1cncc(-c2cc(-c3cc(C)cnc3C#N)cnc2C#C)c1,SMAATSLOQSCGRC-UHFFFAOYSA-N
rxn:5:194936:227617:227392,C#Cc1ncc(-c2cc(-n3cnc(C)c3)cs2)cc1-c1cncc(-n2cccc2)c1,FYUHQANRHPVPHG-UHFFFAOYSA-N
rxn:5:194936:223397:228204,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1cc(C)cc(C#N)c1F,IJNFYYGVBKIVAX-UHFFFAOYSA-N
rxn:5:180883:226460:228411,C#Cc1cccc(-c2ccnc3ccc(OC)nc23)c1-c1ccc(OC)c(F)c1F,GDXOVQPBYUEOEI-UHFFFAOYSA-N
rxn:5:194936:223375:228101,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cc(C#N)cc(C#N)c1,VHFPDSCOEIZYMG-UHFFFAOYSA-N
rxn:5:196417:223426:223456,O=c1ccc(-c2cccc(-c3ccc(-c4cccc(/C=N/O)c4)cn3)c2)n[nH]1,NIVHVZJDTSYFFZ-ZMOGYAJESA-N
rxn:5:194936:228711:229209,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1ccncc1C,YHZOXKHNAOGHBO-UHFFFAOYSA-N
rxn:5:194936:223438:227443,C#Cc1ncc(-c2cn[nH]c2C(F)(F)F)cc1-c1cncc(-c2ccsc2)c1,UPVHZGYCDCTQFS-UHFFFAOYSA-N
rxn:5:180881:227035:223365,C#Cc1c(-c2cc(C#N)cc(C3CC3)c2)cccc1-c1cc2[nH]ncc2cc1F,LVPXCSBOLJWXPH-UHFFFAOYSA-N
rxn:5:199129:223456:223248,O=c1ccc(-c2cc3c(c(-c4cnc5[nH]c(=O)ccc5c4)c2)OCCN=C3)n[nH]1,GPKSKNPJXOQLBI-UHFFFAOYSA-N
rxn:5:194936:223338:227978,C#Cc1ncc(-c2cc(F)cc3[nH]ccc23)cc1-c1cc(C(C)C)ccc1F,PCVFSNXHFATSGR-UHFFFAOYSA-N
rxn:5:182635:223335:223248,O=c1ccc2cc(-c3ccc(-c4c(F)ccc5[nH]ccc45)c4ccoc34)cnc2[nH]1,IJXPESAMOJNYOY-UHFFFAOYSA-N
rxn:5:194936:227845:228475,C#Cc1ncc(-c2cccc3cnccc23)cc1-c1cccc([N+](=O)[O-])c1F,LWOWRUKPYAJEDD-UHFFFAOYSA-N
rxn:5:194934:228573:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1ccc(C#N)cc1C,HVHZDGIQVXLHQJ-UHFFFAOYSA-N
rxn:5:194936:223468:227400,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2nccs2)cc1,XJWNJMNNAOXUMX-UHFFFAOYSA-N
rxn:5:194936:229270:228371,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1ccc(F)c(C#N)c1F,ZLIUZBXNGYDIJG-UHFFFAOYSA-N
rxn:5:194936:223321:227780,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,VEVMATGDHMVQNF-UHFFFAOYSA-N
rxn:5:191340:228419:227650,CSc1cc(F)c(-c2c(CC#N)cccc2-c2cncc(-c3cncs3)c2)cc1F,XIXQFIOVTLXRBE-UHFFFAOYSA-N
rxn:5:194936:223331:228808,C#Cc1ncc(-c2cc(F)c3[nH]ccc3c2)cc1-c1cc(F)cc(SC)c1,GMPDAOAHBOEAHO-UHFFFAOYSA-N
rxn:5:194936:223320:228637,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(C)c(F)cc1C,KLYOYLSPJMVICI-UHFFFAOYSA-N
rxn:5:194936:223375:227397,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1ccnc(-c2ccco2)c1,ZZBWYIZCWDEDHH-UHFFFAOYSA-N
rxn:5:194936:223418:228475,C#Cc1ncc(-c2c[nH]cc3nccc2-3)cc1-c1cccc([N+](=O)[O-])c1F,SRSLGNBWEYXMOX-UHFFFAOYSA-N
rxn:5:194936:223464:227715,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(F)cc(OC(F)F)c1,QGYRYBGAMUGDQX-UHFFFAOYSA-N
rxn:5:180883:227461:228419,C#Cc1cccc(-c2cc(F)c3nc(C)cn3c2)c1-c1cc(F)c(SC)cc1F,WYEAKWJFYHKMSO-UHFFFAOYSA-N
rxn:5:180878:228825:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1cc(F)c(C)cc1F,WAFGQXORURLMKG-UHFFFAOYSA-N
rxn:5:194949:229008:228046,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc(CF)cc3)ccnc21,ZRKZPMYAHFOAKD-UHFFFAOYSA-N
rxn:5:194936:223245:228537,C#Cc1ncc(-c2ccc3[nH]ncc3c2OC)cc1-c1cccc2occc12,YFPBDSHMPCFUGE-UHFFFAOYSA-N
rxn:5:194936:223468:226680,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(-n2cccc2)ncc1F,SYEDOJJSFBGVLW-UHFFFAOYSA-N
rxn:5:194936:229287:228913,C#Cc1ncc(-c2sccc2C)cc1-c1ccnc(OC)c1F,WCNYFCMSQJRZNO-UHFFFAOYSA-N
rxn:5:194936:223216:227795,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1ccc(F)c([N+](=O)[O-])c1F,YAUBGAKVJUZRMG-UHFFFAOYSA-N
rxn:5:181285:228046:227828,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1cccc(C2CC2)c1C,UZAQBRGFZSOSDW-UHFFFAOYSA-N
rxn:5:194936:228628:227795,C#Cc1ncc(-c2cc(C3CCC3)cs2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,HCMAKVCKDCULBN-UHFFFAOYSA-N
rxn:5:180883:226949:228825,C#Cc1cccc(-c2ccnc3ccc(C)cc23)c1-c1cc(F)c(C)cc1F,LLGJLHVVXPRENA-UHFFFAOYSA-N
rxn:5:181285:228046:228791,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)cc1F,NVWKBNUDBKSAAO-UHFFFAOYSA-N
rxn:5:180883:228757:228419,C#Cc1cccc(-c2cc(C)ncc2OC)c1-c1cc(F)c(SC)cc1F,UZIYEWTVPXJKCX-UHFFFAOYSA-N
rxn:5:194936:229058:229207,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccnc(C)c1,LNZFEWXJUGJHMR-UHFFFAOYSA-N
rxn:5:194936:229227:228403,C#Cc1ncc(-c2csc(C#N)c2)cc1-c1ccc(F)c(OC)c1F,JLHZJXVUTSLEBV-UHFFFAOYSA-N
rxn:5:194936:223405:227650,C#Cc1ncc(-c2ccc3[nH]cnc3c2)cc1-c1cncc(-c2cncs2)c1,COGGCDCFUWSGRK-UHFFFAOYSA-N
rxn:5:194936:222416:227636,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1ccc(-c2cnccn2)s1,PEIOEXXZODTONU-UHFFFAOYSA-N
rxn:5:194947:229100:228791,CSc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(F)c1,BRWAARALHUYIAS-UHFFFAOYSA-N
rxn:4:201316:229009,CCSc1ncc(-c2cc(C3CC3)cs2)c(SCC)n1,RBFWEWNQKUJHKO-UHFFFAOYSA-N
rxn:4:183482:227178,CCOC(=O)C(=O)Cc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],BOCCDJBFBBUWAN-UHFFFAOYSA-N
rxn:4:212061:226326,Cc1cnc(Cl)c2[nH]cc(-c3cccc(C4(C#N)CC4)c3F)c12,RCXVKDRVQQVNIN-UHFFFAOYSA-N
rxn:4:202942:229205,CCOC(=O)c1nc(-c2cc(CC)cs2)cnc1Cl,XQYODIFSGMXFBZ-UHFFFAOYSA-N
rxn:4:207974:226773,COC(=O)c1c(Cl)ccc(-c2scnc2C#N)c1F,ATQOUNSHEQFMLA-UHFFFAOYSA-N
rxn:4:188522:229075,Cc1cc(-c2cncc(COS(C)(=O)=O)c2)sc1C#N,YEXCPCVDOPMZDX-UHFFFAOYSA-N
rxn:4:198734:226000,CC(=O)Oc1ccc(-c2cccc3cnc(F)cc23)cc1[N+](=O)[O-],USXGZQIDGAYMNC-UHFFFAOYSA-N
rxn:4:218225:226717,CCOc1ccc(-c2cncc3cnc(Cl)nc23)cc1[N+](=O)[O-],DLIQSWHUTGSMGJ-UHFFFAOYSA-N
rxn:4:220577:225013,[N-]=[N+]=Nc1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,HNIKUSTXHHMGEB-UHFFFAOYSA-N
rxn:4:217245:227581,CCOc1c(F)ccc(-c2c[nH]c3cncc(C#N)c23)c1F,UTQSXICFNLXAKF-UHFFFAOYSA-N
rxn:4:212255:226000,CC(=O)Oc1ccc(-c2ccc(C)c3cnc(Cl)nc23)cc1[N+](=O)[O-],OSUZHHCAOZRCNN-UHFFFAOYSA-N
rxn:4:201456:227150,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C)c3c(cnn3C)c2)c1,MLZBSSCFYOIUSX-UHFFFAOYSA-N
rxn:4:206432:229081,CN(C)c1ccc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)s1,GXZUCWIKEQQINZ-UHFFFAOYSA-N
rxn:4:201265:229176,COC(=O)c1cc(-c2cc(Cl)ncc2F)cc(C#N)c1[N+](=O)[O-],AJGLBHJGCSXUMA-UHFFFAOYSA-N
rxn:4:188744:228699,COc1cc(-c2cncc(N(C)C)c2)ccc1C=C[N+](=O)[O-],LAFCCJDCZWNEAC-UHFFFAOYSA-N
rxn:4:198797:223025,CCCNC(=O)c1cc(-c2cc(F)c3ccnc(Cl)c3c2)ccc1Cl,DSHLBVKEOBIAGQ-UHFFFAOYSA-N
rxn:4:198328:226326,Cc1c(-c2cccc(C3(C#N)CC3)c2F)cnc(Cl)c1C,ZGRUBPLFAMMDEP-UHFFFAOYSA-N
rxn:4:196020:227283,N#Cc1cc(-c2cncc(C3COC3)c2)cc(C2CC2)n1,FCEZLKURSIROSV-UHFFFAOYSA-N
rxn:4:216026:227691,COc1cc(-c2ccc([N+](=O)[O-])c(OC)c2)c2c(C#N)cnn2c1,UKXWENXRPSASDG-UHFFFAOYSA-N
rxn:4:210095:229096,Cc1cnc(Cl)c(-c2cc(F)c3ccnc(C#N)c3c2)c1,YCHRLNGBLNHMLQ-UHFFFAOYSA-N
rxn:4:201259:228207,COC(=O)c1cc(-c2cc(C3CC3)cnc2F)cc([N+](=O)[O-])c1C#N,VDUOHJVBEOXGTE-UHFFFAOYSA-N
rxn:4:216026:227692,COc1cc(-c2cccc([N+](=O)[O-])c2OC)c2c(C#N)cnn2c1,RLAQLXYQKFREAL-UHFFFAOYSA-N
rxn:4:188744:228755,COc1cc(-c2cncc(OC)c2C)ccc1C=C[N+](=O)[O-],VSLXGRFEACQPME-UHFFFAOYSA-N
rxn:4:201251:228207,COC(=O)c1cc(C#N)c([N+](=O)[O-])c(-c2cc(C3CC3)cnc2F)c1,YLGGWMDJRTYPLX-UHFFFAOYSA-N
rxn:4:188744:229000,CCc1ccncc1-c1ccc(C=C[N+](=O)[O-])c(OC)c1,GOAABNKNODJDEI-UHFFFAOYSA-N
rxn:4:188617:227177,CCOc1cc(F)c(-c2cccc3ccnc(Cl)c23)cc1[N+](=O)[O-],CFGAWZVNCQTBNL-UHFFFAOYSA-N
rxn:4:192508:227178,CC(C)c1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],CVUCIZDSCBPABP-UHFFFAOYSA-N
rxn:4:217551:227346,CCCc1cc(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(F)c1,PNCDMAWSOZCVML-UHFFFAOYSA-N
rxn:4:196522:228309,COc1cc(-c2cncc(C3CCOC3)c2)cc(C#N)n1,ITSLRUNCTPSREJ-UHFFFAOYSA-N
rxn:4:192048:227283,N#Cc1cc(-c2cncc(C(=O)C3CC3)c2)cc(C2CC2)n1,KMUOWKIXNBKKKT-UHFFFAOYSA-N
rxn:4:182546:227795,Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)c(Cl)c1F,OSPSBOWBNJEWQU-UHFFFAOYSA-N
rxn:4:195469:223386,Cc1ccc(-c2cc(/C=N/O)ccc2Cl)c(F)c1C#N,JTVPILQWRSGNFY-UFWORHAWSA-N
rxn:4:191834:223385,COc1c(-c2cc(C=NO)ccc2Cl)cc([N+](=O)[O-])c(F)c1F,IWKFDTPEVLNTMJ-UHFFFAOYSA-N
rxn:4:191773:226931,COc1c(F)cc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],LHMBCJHODISMJD-UHFFFAOYSA-N
rxn:4:211849:228367,Cc1ccc(-c2cc(F)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],QNCWLEUWDYXPQX-UHFFFAOYSA-N
rxn:4:188600:226931,CCOc1c(F)cc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],QMYSTAYVPYCCSD-UHFFFAOYSA-N
rxn:4:206432:229010,CC(C)c1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)c1,TXEUNGLUWPJYBI-UHFFFAOYSA-N
rxn:4:201458:229322,CCN(CC)S(=O)(=O)c1cncc(-c2sccc2Cl)c1Cl,XCTNIDMGZUWNHS-UHFFFAOYSA-N
rxn:4:206432:229230,N#Cc1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)c1,NWDPLAVLRDZJQT-UHFFFAOYSA-N
rxn:4:191800:226931,COc1cc(F)c(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],VFZWCOQYFSJLDB-UHFFFAOYSA-N
rxn:4:206432:229319,O=S(=O)(c1cncc(-c2ccc(Cl)s2)c1Cl)N1CCCC1,HUDDWQWGEZSIMT-UHFFFAOYSA-N
rxn:4:211849:227686,COc1ccc(-c2cc(F)cc3cnc(Cl)nc23)cc1[N+](=O)[O-],BRQZTHPDPOFTAD-UHFFFAOYSA-N
rxn:4:211824:226000,CC(=O)Oc1ccc(-c2cccc3cnc(Cl)nc23)cc1[N+](=O)[O-],BSVINOXJQMGQJG-UHFFFAOYSA-N
rxn:4:206432:229317,O=S(=O)(c1cncc(-c2ccc(F)s2)c1Cl)N1CCCC1,JVIBFJRIVQTKSP-UHFFFAOYSA-N
rxn:4:210009:229202,CCc1ccc(-c2cnc(C#N)c3ccccc23)s1,KXPXSRXLNKGTMT-UHFFFAOYSA-N
rxn:4:186347:226931,Cc1ccc2ncccc2c1-c1cc(F)c(OCC(C)C)c([N+](=O)[O-])c1,VMAHYFOKEIXLLT-UHFFFAOYSA-N
rxn:4:186477:226931,Cc1ccc2ncccc2c1-c1cc(F)c(OCC2CCC2)c([N+](=O)[O-])c1,BHRRQUSWXHIWTP-UHFFFAOYSA-N
rxn:4:216385:225013,N#Cc1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)ncn1,PMLKTVWHTZOFPX-UHFFFAOYSA-N
rxn:4:206432:229324,O=S(=O)(c1cncc(-c2cc(Cl)cs2)c1Cl)N1CCCC1,JMFKGQWRBJRZLY-UHFFFAOYSA-N
rxn:4:198962:227686,COc1ccc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],JWQKLWWKQICPFO-UHFFFAOYSA-N
rxn:4:206432:229268,Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)sc1Cl,NYBBLHOMLQQKJJ-UHFFFAOYSA-N
rxn:4:188176:226931,Cc1ccc2ncccc2c1-c1cc(F)c(OC(F)F)c([N+](=O)[O-])c1,XCTPDIQPKMHCKD-UHFFFAOYSA-N
rxn:4:211413:227445,Clc1ncc(-c2cc3cc[nH]cc-3n2)cc1C1CCC1,PEGYTISMPHJUPO-UHFFFAOYSA-N
rxn:4:213504:229009,CN(CC#N)Cc1cncc(-c2cc(C3CC3)cs2)c1,YRFACZVCJGYOBY-UHFFFAOYSA-N
rxn:4:211647:227798,O=[N+]([O-])c1c(Cl)ccc(-c2n[nH]c3cc(F)cc(Cl)c23)c1F,JEZUFOMKKNYNNC-UHFFFAOYSA-N
rxn:4:217356:225738,CCCCOc1cc(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1F,WTEJESWKEKJKOU-UHFFFAOYSA-N
rxn:4:188956:228207,CC(C)COc1cc(-c2cc(C3CC3)cnc2F)cnc1Cl,OKSNAJIGYKXDDP-UHFFFAOYSA-N
rxn:4:218243:228008,Cc1cc(-c2cc(Cl)cc(C3CC3)c2)c2[nH]nnc2c1,OKIJMXQPGQXFIW-UHFFFAOYSA-N
rxn:4:192490:228952,CN(C)Cc1ccc(-c2ccc(F)c(Cl)c2F)cc1Cl,GHNITNFTQWVFMT-UHFFFAOYSA-N
rxn:4:188595:228936,CCOc1c(Cl)cc(-c2c(F)ncc(Cl)c2C)cc1[N+](=O)[O-],IKTBMKBAOASYTD-UHFFFAOYSA-N
rxn:4:218243:227117,Cc1cc(-c2cc(C3CC3)cc(C)c2F)c2[nH]nnc2c1,JLQNWXSBGZYSJT-UHFFFAOYSA-N
rxn:4:212428:228409,COc1ccc(F)c(-c2ccc3c(c2)-n2c(noc2=O)CO3)c1Cl,LRIUVCJVXJRMQI-UHFFFAOYSA-N
rxn:4:188598:228952,CCOc1c(-c2ccc(F)c(Cl)c2F)cc(F)cc1[N+](=O)[O-],CXYIQVBDANGWGP-UHFFFAOYSA-N
rxn:4:207987:227784,N#Cc1nc(Cl)sc1-c1cc(F)c(F)c([N+](=O)[O-])c1,PDEFZNVOZNHJIS-UHFFFAOYSA-N
rxn:4:212428:228436,COc1ccc(F)c(Cl)c1-c1ccc2c(c1)-n1c(noc1=O)CO2,ONVLIIFEKGNAEC-UHFFFAOYSA-N
rxn:4:188744:226433,COc1cc(-c2cc(C)cc(-c3cncs3)c2)ccc1C=C[N+](=O)[O-],NVAXODCLAKMYPH-UHFFFAOYSA-N
rxn:4:193022:226340,N#Cc1cc(-c2cncc(OC3CCOCC3)c2)c(Cl)c(C2CC2)c1,OULJJIBVEZFQOW-UHFFFAOYSA-N
rxn:4:196433:226043,COc1c(F)cc(Cl)c(-c2cc(C)c(F)c(-c3cnco3)c2)c1[N+](=O)[O-],WEAHYXIWQHDKTM-UHFFFAOYSA-N
rxn:4:192491:228216,CN(C)Cc1cc(Cl)cc(-c2cncc(C3CC3)c2Cl)c1,BXQCZJSHIHAYMD-UHFFFAOYSA-N
rxn:4:188721:229010,CC(C)c1csc(-c2cnc(Cl)c(OCC3CC3)c2)c1,IJEXKCRTHSYDBE-UHFFFAOYSA-N
rxn:4:191786:228746,COc1c(-c2cccc(C#N)c2Cl)ccc(F)c1[N+](=O)[O-],NXKSBDWHTPIDDF-UHFFFAOYSA-N
rxn:4:210095:228548,CCCc1cncc(-c2cc(F)c3ccnc(C#N)c3c2)c1,WDQYODKVBNESRG-UHFFFAOYSA-N
rxn:4:217357:228958,O=[N+]([O-])c1cc(-c2ccc(F)c(F)c2Cl)cc2[nH]nc(Cl)c12,UGQZZMYOZXQACM-UHFFFAOYSA-N
rxn:4:188744:223375,COc1cc(-c2cc(F)cc3[nH]ncc23)ccc1C=C[N+](=O)[O-],QGMHQHFFIJEBCN-UHFFFAOYSA-N
rxn:4:195158:228208,O=[N+]([O-])c1c(Cl)ccc(-c2cc(C3CC3)cnc2Cl)c1F,BABSCNQPKWVEER-UHFFFAOYSA-N
rxn:4:191773:223325,COc1c(F)cc(-c2cccc3[nH]nc(C)c23)cc1[N+](=O)[O-],YVHPWTWRLCDIOW-UHFFFAOYSA-N
rxn:4:188583:229205,CCc1csc(-c2cncc(C(=O)CC(C)=O)c2)c1,FYCXWIATVPRZLY-UHFFFAOYSA-N
rxn:4:203107:228410,COc1ccc(-c2cncc(OS(=O)(=O)N(C)C)c2)c(Cl)c1F,FCDQCWGPNZELOJ-UHFFFAOYSA-N
rxn:4:211435:226326,N#CC1(c2cccc(-c3c[nH]c4nccc(Cl)c34)c2F)CC1,TXOHUHMFCQPJHG-UHFFFAOYSA-N
rxn:4:216384:227798,N#Cc1nccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)n1,ZCRUXSQEYUGLBF-UHFFFAOYSA-N
rxn:4:211965:229088,CC(=O)c1csc(-c2cnc(C)c3[nH]ccc23)c1,JJLJIUWZSALQCU-UHFFFAOYSA-N
rxn:4:218105:225013,Clc1ncc2ccc(-c3cc(-c4cncs4)cc(C4CC4)c3)n2n1,VAANAESPTUOTNR-UHFFFAOYSA-N
rxn:4:191712:227178,CSc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],RLRHGRYMYNRYKS-UHFFFAOYSA-N
rxn:4:208171:229205,CCc1csc(-c2cnc([N+](=O)[O-])cc2F)c1,PKUKRGQJLHEKOQ-UHFFFAOYSA-N
rxn:4:199168:227636,Clc1ncc(-c2ccc(-c3cnccn3)s2)c2c1CCCC2,NINGJLPZIBSFPA-UHFFFAOYSA-N
rxn:4:203107:226705,CN(C)S(=O)(=O)Oc1cncc(-c2cnc(Cl)c(-c3cccs3)c2)c1,QYOBAXGNWMXZPH-UHFFFAOYSA-N
rxn:4:210235:228386,O=[N+]([O-])c1ncc(-c2cc(-c3nccs3)cs2)c2ccccc12,ZWGXUBFXRIWHQH-UHFFFAOYSA-N
rxn:4:193062:223085,N#CC1(c2cccc(-c3cnc(Cl)c(N4CCC(O)C4)c3)c2F)CCCC1,ZNPCWYADRJEKMI-UHFFFAOYSA-N
rxn:4:194365:228008,COC(=O)C1CCc2c(cncc2-c2cc(Cl)cc(C3CC3)c2)C1=O,KVZFGPPEDLBICA-UHFFFAOYSA-N
rxn:4:188033:226930,COC(=O)c1cc(-c2cnc3c(C)cccc3c2)c(C#N)o1,SNGWFBVMCHZERG-UHFFFAOYSA-N
rxn:4:208098:229011,N#Cc1ncc(-c2ccc(C3CC3)s2)cc1Cl,FWRIZWRMIDZUBF-UHFFFAOYSA-N
rxn:4:195795:228698,CCC(=O)c1ccc(-c2cnc(Cl)cc2C2CC2)s1,ZHRCMTDRZDZFAN-UHFFFAOYSA-N
rxn:4:217221:229270,N#Cc1ncc(-c2ccc([N+](=O)[O-])c3nonc23)s1,DSSFGQPCGFABFG-UHFFFAOYSA-N
rxn:4:206404:229291,Cc1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2)c1,LCQBQIFASPALOZ-UHFFFAOYSA-N
rxn:4:205661:228354,CN(C)S(=O)(=O)c1cncc(-c2ccc(-n3ccnc3)s2)c1,MIIABCLFMVOLHA-UHFFFAOYSA-N
rxn:4:211166:223319,Cc1cc(-c2nc(Cl)ncc2F)cc2cn[nH]c12,AGRMMFWSZLJKPL-UHFFFAOYSA-N
rxn:4:205353:223409,N#CC1(c2cncc(-c3cnc4[nH]ccc4c3)c2)CC1,DCLSXIIBXYFXAG-UHFFFAOYSA-N
rxn:4:196140:229075,Cc1cc(-c2cc(C)c(C#N)s2)cc(S(N)(=O)=O)c1,KHAKQWMDRQQHBO-UHFFFAOYSA-N
rxn:4:211350:225013,Clc1ncc2scc(-c3cc(-c4cncs4)cc(C4CC4)c3)c2n1,SUQVTPVIRWUTQP-UHFFFAOYSA-N
rxn:4:211527:227026,N#Cc1ccc(-c2c[nH]c3cncc(Cl)c23)cc1C1CC1,UHKMDKQFUQSGCZ-UHFFFAOYSA-N
rxn:4:211527:227902,CCc1cc(-c2c[nH]c3cncc(Cl)c23)ccc1C#N,HJNLSGKHBYYWDN-UHFFFAOYSA-N
rxn:4:203107:228232,CN(C)S(=O)(=O)Oc1cncc(-c2cnc(Cl)c(C3CC3)c2)c1,GHKYPZFQRVEWEB-UHFFFAOYSA-N
rxn:4:210367:227794,Cc1c[nH]c2c(C#N)cc(-c3cc([N+](=O)[O-])cc(Cl)c3F)cc12,ZVQDHCSDEBYXFF-UHFFFAOYSA-N
rxn:4:211527:228172,CCOc1cccc(-c2c[nH]c3cncc(Cl)c23)c1F,HRDCNXURVZXEDT-UHFFFAOYSA-N
rxn:4:218182:228259,COc1cc(C)cc(-c2cc(F)c3cnc(Cl)nn23)c1F,DOIQZGLKGTWCNW-UHFFFAOYSA-N
rxn:4:217509:228147,CCCc1cc(-c2cc3cc(C)[nH]c3nc2C#N)cnc1Cl,KIQPUFCEOORSDI-UHFFFAOYSA-N
rxn:4:218397:229009,Cn1cnc2c(Cl)ncc(-c3cc(C4CC4)cs3)c21,CTMHFKITRCKKIL-UHFFFAOYSA-N
rxn:4:188595:229096,CCOc1c(Cl)cc(-c2cc(C)cnc2Cl)cc1[N+](=O)[O-],OKWJHHYAFXAUTM-UHFFFAOYSA-N
rxn:4:188033:228256,COC(=O)c1cc(-c2cc(C)c(F)c(OC)c2)c(C#N)o1,LNDJBANHFYSMOG-UHFFFAOYSA-N
rxn:4:217293:227028,N#Cc1cnc2[nH]cc(-c3cccc(C4(C#N)CC4)c3)c2c1Cl,KJVFKVAIVMIBAC-UHFFFAOYSA-N
rxn:4:205061:229009,N#Cc1ncc(-c2cc(C3CC3)cs2)cc1C(F)(F)F,JPMSDVDISKIXTI-UHFFFAOYSA-N
rxn:4:188462:223328,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2)c(Cl)cc1[N+](=O)[O-],SJZHDZBFUKQUFL-UHFFFAOYSA-N
rxn:4:218200:229009,Cc1c(-c2cc(C3CC3)cs2)cnc2nsnc12,RWCUVSSVAWZYMB-UHFFFAOYSA-N
rxn:4:192532:229157,COc1nc(C)c(C(C)=O)cc1-c1ccnc(C#N)n1,HYIIPDSCGQNFQA-UHFFFAOYSA-N
rxn:4:206432:229318,O=S(=O)(c1cncc(-c2ccsc2Cl)c1Cl)N1CCCC1,JHVKOJPLVWBRBC-UHFFFAOYSA-N
rxn:4:191396:223328,Cc1c[nH]c2ncc(-c3cc(Cl)c(F)c(CC#N)c3F)cc12,VTIGTTVJAHNSGS-UHFFFAOYSA-N
rxn:4:191719:223282,O=[N+]([O-])C=Cc1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1,JPSRQQCBNYYDKO-UHFFFAOYSA-N
rxn:4:210086:229337,N#Cc1nccc2c(Cl)cc(-c3cnco3)cc12,IQKWHJUOILUIHK-UHFFFAOYSA-N
rxn:4:210086:222586,N#Cc1nccc2c(Cl)cc(-c3ccc(C(=O)NCCc4ccc(F)cc4)s3)cc12,QOGQHLKIBCYGJV-UHFFFAOYSA-N
rxn:4:201456:229322,CCN(CC)S(=O)(=O)c1cncc(-c2sccc2Cl)c1,ADVLVLNCMIKZBH-UHFFFAOYSA-N
rxn:4:210095:228763,CCc1c(F)cncc1-c1cc(F)c2ccnc(C#N)c2c1,WQIFOBHNNXNGQX-UHFFFAOYSA-N
rxn:4:218332:228402,COc1c(Cl)ccc(-c2ccc3cnc(C)nn23)c1F,BAPPLDVCDQVYAL-UHFFFAOYSA-N
rxn:4:210005:228995,CCc1cncc(-c2ccc3ccnc(C#N)c3c2)c1,QLLSKELQRBFPJD-UHFFFAOYSA-N
rxn:4:195392:228213,C#Cc1cc(C)c(-c2cc(-n3cccc3)cs2)cn1,CZUVGGIUFOCHSF-UHFFFAOYSA-N
rxn:4:217439:228819,CSc1ncc2ccc(-c3cc(Cl)cc(C)c3F)n2n1,COZADRFORVROJO-UHFFFAOYSA-N
rxn:4:217439:228367,CSc1ncc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)n2n1,YHJNZMUEVZQZGO-UHFFFAOYSA-N
rxn:4:206463:228213,O=S(=O)(c1cncc(-c2cc(-n3cccc3)cs2)c1)N1CCC(F)(F)C1,CJZOVUDTANVZJS-UHFFFAOYSA-N
rxn:4:218112:225013,Clc1nc2cccc(-c3cc(-c4cncs4)cc(C4CC4)c3)n2n1,AZFAAAQHAKGXFR-UHFFFAOYSA-N
rxn:4:206463:229322,O=S(=O)(c1cncc(-c2sccc2Cl)c1)N1CCC(F)(F)C1,WACZSKKCLQNIEY-UHFFFAOYSA-N
rxn:4:201458:223321,CCN(CC)S(=O)(=O)c1cncc(-c2ccc(C)c3[nH]ncc23)c1Cl,SVIWWADHQQUZJI-UHFFFAOYSA-N
rxn:4:206404:229230,N#Cc1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2)c1,ZSKGBUJCVVNBTE-UHFFFAOYSA-N
rxn:4:216384:227787,N#Cc1nccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)n1,OINUGQISQQVBMB-UHFFFAOYSA-N
rxn:4:206432:229229,N#Cc1cscc1-c1cncc(S(=O)(=O)N2CCCC2)c1Cl,CZUCISXWYSWWQM-UHFFFAOYSA-N
rxn:4:218105:227686,COc1ccc(-c2ccc3cnc(Cl)nn23)cc1[N+](=O)[O-],RVIFDMOMYWLCHU-UHFFFAOYSA-N
rxn:4:200137:228915,COC(=O)Cc1ccc(-c2cc(OC)cnc2F)c(C#N)c1[N+](=O)[O-],HVUNGPPQALIXLQ-UHFFFAOYSA-N
rxn:4:208172:227798,O=[N+]([O-])c1cncc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c1F,SDWJSSHKIYMMCC-UHFFFAOYSA-N
rxn:4:194461:229009,COC(=O)C1(C)CCc2c(cncc2-c2cc(C3CC3)cs2)C1=O,HVIVTYBSBRJXIE-UHFFFAOYSA-N
rxn:4:210009:229205,CCc1csc(-c2cnc(C#N)c3ccccc23)c1,DTIHDOCWECRAFH-UHFFFAOYSA-N
rxn:4:218105:223159,CCNC(=O)c1ccc(-c2ccc3cnc(Cl)nn23)cc1Cl,FBZWSKOJMSCEOG-UHFFFAOYSA-N
rxn:4:199127:229324,O=C1c2cncc(-c3cc(Cl)cs3)c2CCC1F,OVFIFSNKKMWTRT-UHFFFAOYSA-N
rxn:4:218182:227669,COc1c(F)c(C)cc(-c2cc(F)c3cnc(Cl)nn23)c1F,XWHLGTKZMHDIOV-UHFFFAOYSA-N
rxn:4:211944:227787,Cc1cncc2[nH]cc(-c3cc(Cl)c(F)c([N+](=O)[O-])c3)c12,BXPTYIVVJUXDDP-UHFFFAOYSA-N
rxn:4:205025:227178,N#Cc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],ASWGOWLYYOFGLZ-UHFFFAOYSA-N
rxn:4:211903:223385,Cc1ccc(-c2cc(C=NO)ccc2Cl)c2[nH]ncc12,QEZAOAUIWSJDDZ-UHFFFAOYSA-N
rxn:4:202849:227850,COC(=O)c1cc(-c2ccc3cnccc3c2)c(C#N)[nH]1,OQVHSAORYBVYPZ-UHFFFAOYSA-N
rxn:4:200146:228916,COC(=O)Cc1cc(-c2cc(F)ncc2OC)cc(C#N)c1[N+](=O)[O-],FOTYLWQMRGRJSQ-UHFFFAOYSA-N
rxn:4:188540:223328,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2)c(C(C)=O)[nH]1,JETUVXLUUHOLKP-UHFFFAOYSA-N
rxn:4:211920:227798,Cc1ccnc2[nH]cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c12,MPBJEJCVZCLXTJ-UHFFFAOYSA-N
rxn:4:201261:228207,COC(=O)c1c(-c2cc(C3CC3)cnc2F)ccc(C#N)c1[N+](=O)[O-],HQJITSJBEZLYAR-UHFFFAOYSA-N
rxn:4:200146:229119,COC(=O)Cc1cc(-c2cncc(C)c2Cl)cc(C#N)c1[N+](=O)[O-],UZXXQTDCXAVFQZ-UHFFFAOYSA-N
rxn:4:198167:226326,N#CC1(c2cccc(-c3cncc(Cl)c3F)c2F)CC1,NVWGKOKNLSORJT-UHFFFAOYSA-N
rxn:4:199024:227695,COc1cc(-c2cc(C)cc3cnccc23)cc([N+](=O)[O-])c1,MLNPLZBMGSPJSX-UHFFFAOYSA-N
rxn:4:195461:223386,Cc1c(Cl)cc(C#N)cc1-c1cc(/C=N/O)ccc1Cl,WDAIPBBCMOONJG-UFWORHAWSA-N
rxn:4:198977:227795,Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)c2cccnc2c1,RATADMMYDFRFHD-UHFFFAOYSA-N
rxn:4:199107:228367,Cc1ccc(-c2ccc(C)c3cnc(Cl)cc23)cc1[N+](=O)[O-],BCSMOOBZQIXTOB-UHFFFAOYSA-N
rxn:4:191975:227283,CCCc1cncc(-c2cc(C#N)nc(C3CC3)c2)c1,RYCXHPCOCZAHAL-UHFFFAOYSA-N
rxn:4:196433:228719,Cc1cnc(C#N)cc1-c1cc(C)c(F)c(-c2cnco2)c1,QCRXGTLUNOZQPA-UHFFFAOYSA-N
rxn:4:217552:225349,CCCOc1c(F)c(F)c(-c2cn3c([N+](=O)[O-])cnc3cc2C)c(F)c1F,PHAUEPUVZISDFC-UHFFFAOYSA-N
rxn:4:210269:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c1F,DUMIMRSFSPDUBD-UHFFFAOYSA-N
rxn:4:199457:228883,CCOC(=O)Cc1ccc(-c2cc(C#N)cnc2F)c(C#N)c1[N+](=O)[O-],XOXDSAJKYKVUHL-UHFFFAOYSA-N
rxn:4:210095:229107,Cc1cncc(F)c1-c1cc(F)c2ccnc(C#N)c2c1,SKQNUWFJPXUZJO-UHFFFAOYSA-N
rxn:4:188455:226941,COC(=O)c1c(F)cc(-c2cccc3cnc(C)cc23)cc1[N+](=O)[O-],DIKLJXHHPOEWFG-UHFFFAOYSA-N
rxn:4:211824:226717,CCOc1ccc(-c2cccc3cnc(Cl)nc23)cc1[N+](=O)[O-],NFPQBEXHPONFDE-UHFFFAOYSA-N
rxn:4:205113:229009,COc1cc(-c2cc(C3CC3)cs2)cnc1C#N,NLGVLNIWRLUSNP-UHFFFAOYSA-N
rxn:4:186149:228628,CCCCC(=O)c1cncc(-c2cc(C3CCC3)cs2)c1,NMTHIBFTPKLEFR-UHFFFAOYSA-N
rxn:4:186149:229009,CCCCC(=O)c1cncc(-c2cc(C3CC3)cs2)c1,ZHUHQHYKBQWEHC-UHFFFAOYSA-N
rxn:4:217257:228351,N#Cc1ncc(-c2cc(-n3ccnc3)cs2)c2cc[nH]c12,KQQTZLDFTGQHQZ-UHFFFAOYSA-N
rxn:4:199127:229010,CC(C)c1csc(-c2cncc3c2CCC(F)C3=O)c1,CZDUGCZAIOIZKD-UHFFFAOYSA-N
rxn:4:198556:226448,Fc1c(-c2cnc(Cl)c(C3CCCC3)c2)cc2cc[nH]c2c1F,GUYGNOJWOYWWMI-UHFFFAOYSA-N
rxn:4:186149:229291,CCCCC(=O)c1cncc(-c2cc(C)cs2)c1,YXTUMUQDRBXPJD-UHFFFAOYSA-N
rxn:4:215391:223320,Cc1cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c2cn[nH]c2c1,QKQXQJOTWUERSF-UHFFFAOYSA-N
rxn:4:218260:225127,Cc1cc(-c2cc(C)c3ncnn3c2)c(F)c(OCC(C)C)c1F,DTTGSYZUCLBYRV-UHFFFAOYSA-N
rxn:4:198544:226448,Fc1cc(-c2cnc(Cl)c(C3CCCC3)c2)cc2cc[nH]c12,BXDXAOPXNXJPJR-UHFFFAOYSA-N
rxn:4:202895:228742,N#CCc1cc(-c2cc(Cl)cc(C#N)c2)cc(F)c1[N+](=O)[O-],ZZGNUIQKFUVWPP-UHFFFAOYSA-N
rxn:4:205065:227878,CCCCCc1ccc(-c2cnc(C#N)cc2C(F)(F)F)s1,DROXRUHPZPNGJK-UHFFFAOYSA-N
rxn:4:185660:226337,CCOC(=O)Cc1cc(-c2cc(C3CC3)cc(C#N)c2Cl)no1,OPAYUOCWJBHPIA-UHFFFAOYSA-N
rxn:4:208518:227449,Clc1ncc(-c2ccc(C3CCOCC3)s2)c(C2CC2)n1,MHCFNXNEENZXLS-UHFFFAOYSA-N
rxn:4:217245:227759,COc1c(F)cc(F)c(-c2c[nH]c3cncc(C#N)c23)c1F,QKIFVXYWRFMQEK-UHFFFAOYSA-N
rxn:4:210497:227798,COc1cc2c(-c3ccc(Cl)c([N+](=O)[O-])c3F)cn(C)c2cn1,YFFAHZGGENVSJX-UHFFFAOYSA-N
rxn:4:192313:229205,CCc1csc(-c2cncc(C(=O)C(C)C)c2)c1,URZRKTBGRWMAGQ-UHFFFAOYSA-N
rxn:4:188033:227176,COC(=O)c1cc(-c2ccc3ccnc(Cl)c3c2)c(C#N)o1,ZXMVCGZJRMLYRN-UHFFFAOYSA-N
rxn:4:186104:229088,CC(=O)c1csc(-c2cnc(Cl)c(C(=O)OCC3CC3)c2)c1,DXQGBXGRGAELBR-UHFFFAOYSA-N
rxn:4:218476:225127,Cc1cc(-c2cn3ncnc3c(C)c2C)c(F)c(OCC(C)C)c1F,YRGDTLGKERAMNG-UHFFFAOYSA-N
rxn:4:188033:226938,COC(=O)c1cc(-c2ccc3c(C)nccc3c2)c(C#N)o1,HQEUCGNFNDCMND-UHFFFAOYSA-N
rxn:4:211903:226043,COc1c(F)cc(Cl)c(-c2ccc(C)c3cn[nH]c23)c1[N+](=O)[O-],NNURSGHQDKDEJC-UHFFFAOYSA-N
rxn:4:195547:227178,Cc1cc(-c2cccc3cnc(Cl)cc23)cc([N+](=O)[O-])c1,AYHBQMSPSUYWNX-UHFFFAOYSA-N
rxn:4:208455:223386,Cc1ncc(-c2cc(/C=N/O)ccc2Cl)c(Cl)c1[N+](=O)[O-],LSTMUJIMUQPHQD-YAXRCOADSA-N
rxn:4:211384:226326,N#CC1(c2cccc(-c3c[nH]c4cnccc34)c2F)CC1,UWMIVYLGRYHLEW-UHFFFAOYSA-N
rxn:4:191557:223386,COc1ccc(-c2cc(/C=N/O)ccc2Cl)c(Cl)c1C#N,HAQZNHRWPCNFFX-UFWORHAWSA-N
rxn:4:205034:223328,Cc1c[nH]c2ncc(-c3cc(Cl)c(C#N)c([N+](=O)[O-])c3)cc12,JYHLMIZHDPYWJN-UHFFFAOYSA-N
rxn:4:176458:229157,C#Cc1cc(C(=O)OC)cc(-c2ccnc(C#N)n2)c1,VCGYLWPCMQWGAL-UHFFFAOYSA-N
rxn:4:177198:229157,CCOC(=O)c1cc(-c2ccnc(C#N)n2)cc(C)c1F,RIBTYEYQWLWHDJ-UHFFFAOYSA-N
rxn:4:210086:227633,N#Cc1nccc2c(Cl)cc(-c3ccc(-c4ncccn4)s3)cc12,GRCMSRKBOFVZET-UHFFFAOYSA-N
rxn:4:196179:227178,Cc1c(S(N)(=O)=O)ccc(-c2cccc3cnc(Cl)cc23)c1F,AFGCXPANHZPKCH-UHFFFAOYSA-N
rxn:4:198426:229053,COCc1ccc(-c2cnc(Cl)c3sccc23)s1,HYGUMRBJNLKNNL-UHFFFAOYSA-N
rxn:4:203102:229088,CC(=O)c1csc(-c2cnc(Cl)nc2OCC(C)C)c1,DMIAMAJOZUXSFR-UHFFFAOYSA-N
rxn:4:188600:223410,CCOc1c(F)cc(-c2c[nH]c3cnccc23)cc1[N+](=O)[O-],UXQMIJWKPDBKQV-UHFFFAOYSA-N
rxn:4:194936:229157,C#Cc1ncc(-c2ccnc(C#N)n2)cc1Cl,XAQPGJYZDKUBOO-UHFFFAOYSA-N
rxn:4:195076:226931,Cc1ccc2ncccc2c1-c1ccc(Cl)c([N+](=O)[O-])c1,ILAHLPWCCRKZHG-UHFFFAOYSA-N
rxn:4:210585:225603,CC(=O)c1c[nH]c2ncc(-c3cccc(C4(C#N)CCC4)c3F)c(C)c12,CXIXJWKDDKGDER-UHFFFAOYSA-N
rxn:4:211527:226765,COC(=O)c1ccc(-c2c[nH]c3cncc(Cl)c23)c(F)c1F,APXJCTATFOHBES-UHFFFAOYSA-N
rxn:4:188721:229205,CCc1csc(-c2cnc(Cl)c(OCC3CC3)c2)c1,WZZHIQSWDPBCKB-UHFFFAOYSA-N
rxn:4:214947:229009,CCOC(=O)c1n[nH]c2ncc(-c3cc(C4CC4)cs3)cc12,VTZRYFSTMSDOPL-UHFFFAOYSA-N
rxn:4:218167:226717,CCOc1ccc(-c2c[nH]c3cnc(Cl)nc23)cc1[N+](=O)[O-],SXOITMSTVZSADC-UHFFFAOYSA-N
rxn:4:201248:227453,COC(=O)c1ccc(C#N)c(-c2ccc(-c3ccc(C)s3)s2)c1[N+](=O)[O-],NXANIDUBRUQNLZ-UHFFFAOYSA-N
rxn:4:207305:228384,COc1cc(-c2ccc(-c3nccs3)s2)c2ccnc(C#N)c2c1,SFBGJEINNVLELA-UHFFFAOYSA-N
rxn:4:205393:225939,CC(C)c1cc(-c2c[nH]c(C(=O)N(C)C)c2)cnc1C(F)(F)F,MKKDTTLVZWDHHI-UHFFFAOYSA-N
rxn:4:201263:228207,COC(=O)c1cc([N+](=O)[O-])c(C#N)cc1-c1cc(C2CC2)cnc1F,UCYAHLWURIZMGS-UHFFFAOYSA-N
rxn:4:217360:229140,O=[N+]([O-])c1cc(Cl)cc2[nH]nc(-c3cccc(F)c3F)c12,YVHMOXKGUYOFIB-UHFFFAOYSA-N
rxn:4:210086:228117,CC(C)Oc1cncc(-c2cc(Cl)c3ccnc(C#N)c3c2)c1,YWKCFKALVMOJGI-UHFFFAOYSA-N
rxn:4:217539:225912,CCCOc1c(F)cc(F)c(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c1F,CKIHXHCGXJBRSS-UHFFFAOYSA-N
rxn:4:188177:228647,Cc1cc(C)c(-c2cc(F)c(OC(F)F)cc2[N+](=O)[O-])cc1Cl,XLAUGXXPLWVMQM-UHFFFAOYSA-N
rxn:4:176591:226337,CCOC(=O)c1cc(Cl)cc(-c2cc(C3CC3)cc(C#N)c2Cl)c1,QSSQHFTTYWGMAF-UHFFFAOYSA-N
rxn:4:191658:227323,CCC(=O)c1cc(-c2cnc(Cl)c(C(C)CC)c2)c[nH]1,IMWKAZNISRCXKU-UHFFFAOYSA-N
rxn:4:210086:223154,CCNC(=O)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1F,SGWGWIDEKIPKAF-UHFFFAOYSA-N
rxn:4:192029:226336,N#Cc1cc(-c2cncc(OC3COC3)c2)c(Cl)cc1C1CC1,WEDUVBSXJQUKLP-UHFFFAOYSA-N
rxn:4:217551:226554,CCCOc1cc(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)cc1F,CTKXAGDUQHHQMQ-UHFFFAOYSA-N
rxn:4:189251:229130,CCN(C)Cc1cc(F)cc(-c2ccc(Cl)c(F)c2)c1,YZVVBZRDKALUMH-UHFFFAOYSA-N
rxn:4:188600:228645,CCOc1c(F)cc(-c2cc(C)c(Cl)cc2C)cc1[N+](=O)[O-],PGBQHRPXRYZSRZ-UHFFFAOYSA-N
rxn:4:188189:228952,O=[N+]([O-])c1c(OC(F)F)ccc(-c2ccc(F)c(Cl)c2F)c1F,VAMUOWQKXAGSDO-UHFFFAOYSA-N
rxn:4:188598:228936,CCOc1c(-c2c(F)ncc(Cl)c2C)cc(F)cc1[N+](=O)[O-],ZCLYWNRUOAWSOV-UHFFFAOYSA-N
rxn:4:210086:222976,Cc1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)ccc1C(=O)NC1CC1,YSJISEAGUWDXGH-UHFFFAOYSA-N
rxn:4:191633:228409,COc1ccc(F)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1Cl,YZCJPODQFUYAST-UHFFFAOYSA-N
rxn:4:191658:227114,CCC(=O)c1cc(-c2cc(C3CC3)cc(C)c2Cl)c[nH]1,GGTJFWIVKCOWKV-UHFFFAOYSA-N
rxn:4:200140:229106,COC(=O)Cc1cc(-c2cc(C)cnc2F)cc([N+](=O)[O-])c1C#N,GYGFLOQVXWXZAK-UHFFFAOYSA-N
rxn:4:188163:229145,O=[N+]([O-])c1cc(F)c(-c2cccc(Cl)c2F)cc1OC(F)F,JNSADUGBCZCBHM-UHFFFAOYSA-N
rxn:4:217245:227026,N#Cc1ccc(-c2c[nH]c3cncc(C#N)c23)cc1C1CC1,QKKQNZRTTFGLEU-UHFFFAOYSA-N
rxn:4:211166:223324,Cc1cc(-c2nc(Cl)ncc2F)cc2[nH]ncc12,PRVXMOZPFHBGLU-UHFFFAOYSA-N
rxn:4:211453:229157,N#Cc1nccc(-c2cc(Cl)c3[nH]ncc3c2)n1,OYJSZOIGLNJPDN-UHFFFAOYSA-N
rxn:4:192088:223409,N#CC1(c2cc(F)cc(-c3cnc4[nH]ccc4c3)c2)CC1,OEJGHXVTWANKKF-UHFFFAOYSA-N
rxn:4:189262:229205,CCc1csc(-c2cncc(C(C)(C)C(=O)OC)c2)c1,QVPDVKADLRBXFG-UHFFFAOYSA-N
rxn:4:179634:223328,COc1c(-c2cnc3[nH]cc(C)c3c2)ccc(S(C)(=O)=O)c1F,XAUPTUBXLAECLC-UHFFFAOYSA-N
rxn:4:217236:228398,COc1ccc(Cl)c(-c2c[nH]c3ccnc(C#N)c23)c1F,TYIPUFTVFSPJJZ-UHFFFAOYSA-N
rxn:4:188770:229009,COC(=O)c1cc(C#N)cc(-c2cc(C3CC3)cs2)c1C,AATVPIVECQIMTL-UHFFFAOYSA-N
rxn:4:208512:228563,COc1nc(C)ncc1-c1cc(CC(C)C)cs1,CTUGSVORHIKHMU-UHFFFAOYSA-N
rxn:4:203107:229010,CC(C)c1csc(-c2cncc(OS(=O)(=O)N(C)C)c2)c1,XRKQLWOSHUBDAJ-UHFFFAOYSA-N
rxn:4:217293:228563,CC(C)Cc1csc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,WSBPMKLJYWNXDB-UHFFFAOYSA-N
rxn:4:215391:229014,CC(C)c1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)s1,BFJHXGPNODEWJE-UHFFFAOYSA-N
rxn:4:205365:223328,Cc1c[nH]c2ncc(-c3ccc(S(N)(=O)=O)c([N+](=O)[O-])c3)cc12,BRZRKCJWULRBBW-UHFFFAOYSA-N
rxn:4:210260:223418,O=[N+]([O-])c1cnc2ccc(-c3c[nH]cc4nccc3-4)cc2c1Cl,ORFIMGISQTUWKQ-UHFFFAOYSA-N
rxn:4:205045:228563,CC(C)Cc1csc(-c2cc([N+](=O)[O-])cc(C#N)c2F)c1,VBLSBSIXTIEZRG-UHFFFAOYSA-N
rxn:4:208102:227323,CCC(C)c1cc(-c2cc(F)cnc2C#N)cnc1Cl,OXGKQDFTQSMLPG-UHFFFAOYSA-N
rxn:4:198328:229009,Cc1c(-c2cc(C3CC3)cs2)cnc(Cl)c1C,WSJMYRZNXTYKLV-UHFFFAOYSA-N
rxn:4:205661:229234,CSc1ccc(-c2cncc(S(=O)(=O)N(C)C)c2)s1,FSCJKFGAFXUXOB-UHFFFAOYSA-N
rxn:4:217241:228240,N#Cc1cc(-c2ccc(-c3cccs3)s2)c2cc[nH]c2n1,DIGRTOOIYYGUCD-UHFFFAOYSA-N
rxn:4:185772:229009,NOCCOc1ccc(-c2cc(C3CC3)cs2)cc1F,RPCDNYVPGNMKAJ-UHFFFAOYSA-N
rxn:5:194936:223404:227649,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(-c2nccs2)c1,LQULTSBYNIWRFS-UHFFFAOYSA-N
rxn:5:194936:223341:227724,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cc(OC(F)F)ccc1F,WTWNUTMVPNLQII-UHFFFAOYSA-N
rxn:5:180878:228824:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1c(F)cc(C)cc1F,MQRIVUWBQXFHMJ-UHFFFAOYSA-N
rxn:5:194947:223133:228625,CCc1ccc(-c2c(C#N)cccc2-c2ccccc2N2CCNCC2)c(F)c1,ORFGXPVNDYLMMZ-UHFFFAOYSA-N
rxn:5:194936:223341:228913,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccnc(OC)c1F,XWTMJRBPAZLGRK-UHFFFAOYSA-N
rxn:5:194936:223341:228908,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cc(OC)ncc1F,YOAXKMSLFAKMMV-UHFFFAOYSA-N
rxn:5:194936:223370:229114,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cc(C)ncc1F,SDLUKTKKDMYCTI-UHFFFAOYSA-N
rxn:5:194936:223397:229137,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1c(F)cccc1F,GHJUVPDIEJCRFO-UHFFFAOYSA-N
rxn:5:194936:223244:229114,C#Cc1ncc(-c2cc3cn[nH]c3cc2OC)cc1-c1cc(C)ncc1F,HWNKZIACHGQYBG-UHFFFAOYSA-N
rxn:5:194936:223404:229312,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1conc1C,CUTJPKBECVUWFO-UHFFFAOYSA-N
rxn:5:194936:223404:229259,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(F)c1,MZTAVKRFHQADJY-UHFFFAOYSA-N
rxn:5:194936:223404:229137,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1c(F)cccc1F,REWVOGRFKULQRF-UHFFFAOYSA-N
rxn:5:194936:223300:228243,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1cccc(C(C)=O)c1F,GKGHLSPLXBUWBY-UHFFFAOYSA-N
rxn:5:194936:223404:227428,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2ccco2)c1,ZKAVCCQNYMZFJA-UHFFFAOYSA-N
rxn:5:194936:227997:228475,C#Cc1ncc(-c2cc(C3CC3)ccc2F)cc1-c1cccc([N+](=O)[O-])c1F,UHCCEDGKFLUJGO-UHFFFAOYSA-N
rxn:5:194936:223468:227685,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(C#N)c([N+](=O)[O-])c1,NVQLSKSBJWWSBE-UHFFFAOYSA-N
rxn:5:194936:223404:223451,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccccc1,LIKVAAYMJBWNLN-UHFFFAOYSA-N
rxn:5:194936:223464:228780,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(F)c1OC,IVKIRWIAYSOQFB-UHFFFAOYSA-N
rxn:5:194936:223447:228377,C#Cc1ncc(-c2cc(C)[nH]c(=O)c2)cc1-c1cc(C)cc([N+](=O)[O-])c1,XAWWWJLAWCHWRZ-UHFFFAOYSA-N
rxn:5:180883:228319:228509,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C(C)C)cc1,NRMULLUTEXUUJT-UHFFFAOYSA-N
rxn:5:198281:223300:227667,CC(=O)c1ccc(F)c(-c2cc(-c3ccc4[nH]cc(C)c4c3)cnc2C)c1F,AVJBLHSIEVBIMQ-UHFFFAOYSA-N
rxn:5:194936:223341:229140,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cccc(F)c1F,OJZBPJRIICJCNC-UHFFFAOYSA-N
rxn:5:194936:228787:229177,C#Cc1ncc(-c2cc(F)cc(OC)c2)cc1-c1c(F)cncc1F,KZPJALPWTFZLIC-UHFFFAOYSA-N
rxn:5:194936:228577:229252,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1cccnc1F,BIAWMVRVDHNRIK-UHFFFAOYSA-N
rxn:5:194936:223341:228401,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1c(F)ccc(F)c1OC,OGOJVCSSLWOFOY-UHFFFAOYSA-N
rxn:5:194936:223379:227667,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1c(F)ccc(C(C)=O)c1F,GTCSOMASYBLMLX-UHFFFAOYSA-N
rxn:5:194936:228207:229332,C#Cc1ncc(-c2cc(C3CC3)cnc2F)cc1-c1ccoc1,LBYVFKVHJGAQRL-UHFFFAOYSA-N
rxn:5:194947:228485:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccncc2C(F)(F)F)cc1F,RZPRJCDPMRLMOK-UHFFFAOYSA-N
rxn:5:194936:229058:229075,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cc(C)c(C#N)s1,CTOCALARLOKBNI-UHFFFAOYSA-N
rxn:5:194936:223375:227193,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1ccc2ncccc2c1F,AIBFPMDIYXCMDA-UHFFFAOYSA-N
rxn:5:194936:223319:229179,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1cc(F)cnc1F,SYEDMFOTPJSIME-UHFFFAOYSA-N
rxn:5:194936:223341:228367,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(C)c([N+](=O)[O-])c1,SUFXHHISDCKDSC-UHFFFAOYSA-N
rxn:5:194936:223469:227769,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc([N+](=O)[O-])cnc1OC,KHFXNHUPNVPSAT-UHFFFAOYSA-N
rxn:5:198417:229088:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4cc(C(C)=O)cs4)sc23)s1,IILYAFUQWXORAI-UHFFFAOYSA-N
rxn:5:191341:229107:226922,Cc1cc(C2CC2)cc(C)c1-c1c(CC#N)cccc1-c1c(C)cncc1F,SZMORUZFZBMHPK-UHFFFAOYSA-N
rxn:5:194936:223468:226842,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(C(=O)C(F)(F)F)c1,AMECSMQTZSUIKL-UHFFFAOYSA-N
rxn:5:194947:228025:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cccc3c2cnn3C)cc1F,FCQSAUCTZVUXRT-UHFFFAOYSA-N
rxn:5:180883:228035:228419,C#Cc1cccc(-c2cn(C)c3ncccc23)c1-c1cc(F)c(SC)cc1F,LZFLWXBMDOWPML-UHFFFAOYSA-N
rxn:5:194936:223468:227729,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cn(-c2cscn2)nc1C,RKEROLIINBEISH-UHFFFAOYSA-N
rxn:5:194936:223404:226134,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C#N)cc(C2CC2)c1C,ATOYKJXIIYNJGQ-UHFFFAOYSA-N
rxn:5:194936:228662:228132,C#Cc1ncc(-c2cc3cnccc3s2)cc1-c1cccc(CC#N)c1F,CKRBKUCUWNRXFA-UHFFFAOYSA-N
rxn:5:194936:223464:228464,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(OC(F)F)c1,XMYMOAXSQDLLKN-UHFFFAOYSA-N
rxn:5:181285:228046:228429,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)ccc(SC)c1F,UTCJPOVFGIQRQO-UHFFFAOYSA-N
rxn:5:181432:228825:228046,Cc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)cc1F,BKGJEYWBAUMHBK-UHFFFAOYSA-N
rxn:5:194936:223251:229255,C#Cc1ncc(-c2ccc3c(c2)OCC(=O)N3)cc1-c1ccncc1F,ZDDHYXFMHDFZSM-UHFFFAOYSA-N
rxn:5:194936:228711:229252,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cccnc1F,FEZQKWDDCKILKY-UHFFFAOYSA-N
rxn:5:194936:223245:223373,C#Cc1ncc(-c2ccc3[nH]ncc3c2OC)cc1-c1c(F)ccc2[nH]ncc12,KJHILAKJWSHOMD-UHFFFAOYSA-N
rxn:5:180883:229048:228419,C#Cc1cccc(-c2cnn3c2CCC3)c1-c1cc(F)c(SC)cc1F,SRXNJENDRGZLDJ-UHFFFAOYSA-N
rxn:5:194936:229058:229221,C#Cc1ncc(-c2cccnc2C#N)cc1-c1sc(C)cc1C,PKOITCCMMPXMOG-UHFFFAOYSA-N
rxn:5:194936:223413:227650,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1cncc(-c2cncs2)c1,UKXZGDUIWCHHEW-UHFFFAOYSA-N
rxn:5:194936:229338:228172,C#Cc1ncc(-c2ccns2)cc1-c1cccc(OCC)c1F,FCGJOEYGQUFHQU-UHFFFAOYSA-N
rxn:5:194936:229305:228923,C#Cc1ncc(-c2cn(C)cn2)cc1-c1c(SC)ccnc1F,UXHZFXLYIGKIJU-UHFFFAOYSA-N
rxn:5:194949:227832:228319,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2C)c1OC,FOHQMQXSGJGUPX-UHFFFAOYSA-N
rxn:5:194934:223238:223449,C#Cc1nc(-c2cc(=O)[nH]cc2F)ccc1-c1cccc(-c2cn[nH]c2)c1,NKQQAEUBZYASIK-UHFFFAOYSA-N
rxn:5:194936:223460:229100,C#Cc1ncc(-c2c[nH]c(C)n2)cc1-c1ccnc(C)c1F,NZHCTZYTNJQSBL-UHFFFAOYSA-N
rxn:5:194947:229255:227100,Cc1cc(C2CC2)cc(F)c1-c1c(C#N)cccc1-c1ccncc1F,WDGTVNAGGPHZBK-UHFFFAOYSA-N
rxn:5:194936:223416:227795,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1ccc(F)c([N+](=O)[O-])c1F,HZOGFFHQHYMZNL-UHFFFAOYSA-N
rxn:5:195638:228711:229177,Cc1cnc(C#N)c(-c2cc(C)c([N+](=O)[O-])c(-c3c(F)cncc3F)c2)c1,DAJPWNBMTXUAFH-UHFFFAOYSA-N
rxn:5:194936:229161:228732,C#Cc1ncc(-c2cncnc2OC)cc1-c1cccc(C#N)c1F,DNYLJWAHBOJSAC-UHFFFAOYSA-N
rxn:5:194936:223467:228545,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cccc(CC#N)c1,KSPCAUYQCNKGQH-UHFFFAOYSA-N
rxn:5:194936:223462:228999,C#Cc1cncc(-c2cc(-c3cc(C)[nH]n3)cnc2C#C)c1,SMNZKICCAZADHB-UHFFFAOYSA-N
rxn:5:180883:229255:228009,C#Cc1cccc(-c2ccncc2F)c1-c1ccc(C2CC2)c(F)c1,IHXVOYJNHDTFSO-UHFFFAOYSA-N
rxn:5:194947:228764:228825,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)c1C,ZFGNTBAMDGGPKW-UHFFFAOYSA-N
rxn:5:194936:228925:229255,C#Cc1ncc(-c2cc(SC)cnc2F)cc1-c1ccncc1F,UDOCZOZAUBFLDG-UHFFFAOYSA-N
rxn:5:180883:229244:228009,C#Cc1cccc(-c2ccnc(C)n2)c1-c1ccc(C2CC2)c(F)c1,GJLQSXLJMWGPQH-UHFFFAOYSA-N
rxn:5:194947:226949:228825,Cc1ccc2nccc(-c3cccc(C#N)c3-c3cc(F)c(C)cc3F)c2c1,SIRUHYKBBAYQQF-UHFFFAOYSA-N
rxn:5:195323:228046:228419,COc1nccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,DMHPBZKTWWXFLV-UHFFFAOYSA-N
rxn:5:188515:228046:228419,CCCOc1nccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,UQWDZPNRUWDUTQ-UHFFFAOYSA-N
rxn:5:180883:229114:228009,C#Cc1cccc(-c2cc(C)ncc2F)c1-c1ccc(C2CC2)c(F)c1,AGWSHNJXRNVOCR-UHFFFAOYSA-N
rxn:5:194947:229100:228825,Cc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1F,AXUORCJHSRCFMM-UHFFFAOYSA-N
rxn:5:194947:223444:228825,CNc1cc(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)ccn1,MIIYVEDFETWTDO-UHFFFAOYSA-N
rxn:5:180883:229073:228009,C#Cc1cccc(-c2ccncc2OC)c1-c1ccc(C2CC2)c(F)c1,FXEREWGVCZLGDQ-UHFFFAOYSA-N
rxn:5:182440:228046:228419,CSc1cc(F)c(-c2ccccc2-c2ccnc3c2ccn3C)cc1F,SXUPYUSHWDXBBY-UHFFFAOYSA-N
rxn:5:180883:229177:228009,C#Cc1cccc(-c2c(F)cncc2F)c1-c1ccc(C2CC2)c(F)c1,RROCAYZMMZINGZ-UHFFFAOYSA-N
rxn:5:194947:229114:227100,Cc1cc(-c2cccc(C#N)c2-c2c(C)cc(C3CC3)cc2F)c(F)cn1,FSEDTRKIJMRNMN-UHFFFAOYSA-N
rxn:5:181432:228430:228046,CSc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)c(F)c1,DOQOQJCCSZBQQE-UHFFFAOYSA-N
rxn:5:194936:223466:226433,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(C)cc(-c2cncs2)c1,OCQDEFDTBGJNNO-UHFFFAOYSA-N
rxn:5:194936:229230:228406,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1c(F)ccc(OC)c1F,HCYVZKSTFZKPIJ-UHFFFAOYSA-N
rxn:5:194936:227729:229177,C#Cc1ncc(-c2cn(-c3cscn3)nc2C)cc1-c1c(F)cncc1F,WABWMLWVVMMRRS-UHFFFAOYSA-N
rxn:5:194936:223341:227546,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cccc(C(=O)OC)c1F,SSZCXGPKJBLJHU-UHFFFAOYSA-N
rxn:5:194936:228673:227795,C#Cc1ncc(-c2cccc3nscc23)cc1-c1ccc(F)c([N+](=O)[O-])c1F,UJLLBMWPYDXIGP-UHFFFAOYSA-N
rxn:5:194936:223375:228747,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1c(F)cccc1C#N,WENBNALUIXUWTN-UHFFFAOYSA-N
rxn:5:180883:229021:229031,C#Cc1cccc(-c2ccnc(C)c2C)c1-c1ccc(C)cc1F,LASPCFQAPCFNJM-UHFFFAOYSA-N
rxn:5:194936:229343:228272,C#Cc1ncc(-c2ccsn2)cc1-c1ccc(C)c(OC)c1F,QOQCZQBDXFWKNL-UHFFFAOYSA-N
rxn:5:194936:223440:229332,C#Cc1ncc(-c2ccc(C3CC3)[nH]2)cc1-c1ccoc1,LKPORMFWBDFBGP-UHFFFAOYSA-N
rxn:5:180883:229073:228434,C#Cc1cccc(-c2ccncc2OC)c1-c1ccc(C(F)F)c(F)c1,KTKFRKYOSAZQTD-UHFFFAOYSA-N
rxn:5:182506:229100:228792,CSc1ccc(-c2c(C)cccc2-c2ccnc(C)c2F)cc1F,FIVNCHNFUCQJGY-UHFFFAOYSA-N
rxn:5:194936:227150:229177,C#Cc1ncc(-c2cc(C)c3c(cnn3C)c2)cc1-c1c(F)cncc1F,WXMPEAFMOQBRIM-UHFFFAOYSA-N
rxn:5:194936:223335:229255,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1ccncc1F,XHWCOVKNPCAADS-UHFFFAOYSA-N
rxn:5:194936:228662:227759,C#Cc1ncc(-c2cc3cnccc3s2)cc1-c1c(F)cc(F)c(OC)c1F,BNXOSSAEBKVELO-UHFFFAOYSA-N
rxn:5:180883:229209:228824,C#Cc1cccc(-c2ccncc2C)c1-c1c(F)cc(C)cc1F,HCXREYMJSXGYJY-UHFFFAOYSA-N
rxn:5:194936:223468:228995,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc(CC)c1,GLNGEEIGVWXMKG-UHFFFAOYSA-N
rxn:5:194936:223464:227964,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(C2(C)CC2)c1,CCPRFUHEJVNBLG-UHFFFAOYSA-N
rxn:5:194936:228673:228894,C#Cc1ncc(-c2cccc3nscc23)cc1-c1ccccc1[N+](=O)[O-],SYAQKQBLOCASLE-UHFFFAOYSA-N
rxn:5:194949:229050:228688,CCOc1cnccc1-c1cccc(C#N)c1-c1cc2sccc2s1,YGFJAMRFIAWECN-UHFFFAOYSA-N
rxn:5:181285:228319:227031,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)cc1C#N,LIXNYUOLXOCUBS-UHFFFAOYSA-N
rxn:5:194936:229317:228247,C#Cc1ncc(-c2ccc(F)s2)cc1-c1cc(C(C)=O)ccc1F,KSVPWOWWIPUEDE-UHFFFAOYSA-N
rxn:5:194936:229336:226326,C#Cc1ncc(-c2cncs2)cc1-c1cccc(C2(C#N)CC2)c1F,AGBVXTXEDPFTLE-UHFFFAOYSA-N
rxn:5:182506:228046:228430,CSc1cc(F)c(-c2c(C)cccc2-c2ccnc3c2ccn3C)c(F)c1,VPEMIDOXVNVKDI-UHFFFAOYSA-N
rxn:5:194936:223379:228323,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1ccnc(OCC)c1F,YSBXUWDCELKXQL-UHFFFAOYSA-N
rxn:5:194936:223454:229205,C#Cc1ncc(-c2ccc[nH]c2=O)cc1-c1cc(CC)cs1,ANOJUNSHFQSYLX-UHFFFAOYSA-N
rxn:2:72890:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCc4c[nH]cn4)s3)c12,FZROFVQSCFHWEB-UHFFFAOYSA-N
rxn:2:72890:171510,CCC(NCCCCc1c[nH]cn1)c1ccc(-c2ccc3ncsc3c2)s1,BTZWWEWESDGZJR-UHFFFAOYSA-N
rxn:2:93880:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc2ccsc12,IESJHJUHVIXVJX-UHFFFAOYSA-N
rxn:2:113364:145209,Cc1c(CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nn2c1CCC2,HXDKJXRYRPGWNY-UHFFFAOYSA-N
rxn:2:121044:145209,CCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C)n1,FBVUNCDJVRDSMV-UHFFFAOYSA-N
rxn:2:76015:145209,Cc1cc(-c2ccc(C(C)NCCc3nn(C)c4c3CCCC4)s2)cc2cnn(C)c12,CSDMURFIVJDJOW-UHFFFAOYSA-N
rxn:2:142087:145209,COc1ccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1OC,SSHNGEHKFTYMLH-UHFFFAOYSA-N
rxn:2:137297:84259,CC(=O)c1ccc(C2CC2CSC(C)NCCc2c[nH]c3ccsc23)s1,SHIVPLLIMBMNSD-UHFFFAOYSA-N
rxn:2:131213:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1ccc2sncc2c1,XXIBGHOLMOVFFP-UHFFFAOYSA-N
rxn:2:70476:145209,COCc1cnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)s1,NTIPHSHWCBTEJF-UHFFFAOYSA-N
rxn:2:77780:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCC#Cc4nc[nH]n4)s3)c12,MBANKRDKQMJZPW-UHFFFAOYSA-N
rxn:2:132276:145209,Cc1cc(-c2ccc(C(C)NCc3csc(C(C)C)n3)s2)cc2cnn(C)c12,NHLZFTHWEBRJDQ-UHFFFAOYSA-N
rxn:2:97610:96812,CC(=O)c1cc(CCCSC(C)NCC2CCc3cn[nH]c3C2)cs1,GEHVGWPEFRZUIE-UHFFFAOYSA-N
rxn:2:139810:98900,CSCCCC(C)Nc1c(N=O)c(=O)[nH]c(=S)n1C,LRWMANQJCWUBSA-UHFFFAOYSA-N
rxn:2:134313:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3c(s2)CSCC3)s1,FXLONPRXNPZLBK-UHFFFAOYSA-N
rxn:2:85055:137856,CC(=O)c1sccc1C#CCCSC(C)NCCC1CC1c1cn(C)nc1C,DTRVKXSAFPTGSS-UHFFFAOYSA-N
rxn:2:163066:146533,COc1ccc(C)cc1Cc1nc(CNC(C)c2ccc(-c3ccc4cnoc4c3)s2)cs1,ZPRKJBUSPDZLHK-UHFFFAOYSA-N
rxn:2:134313:75566,CC(=O)c1cccc(CCCSC(C)NCc2cc3c(s2)CSCC3)n1,ZDJZGWHQYYUGIJ-UHFFFAOYSA-N
rxn:2:76722:145209,CCCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)on1,HENCBESXJAYKTP-UHFFFAOYSA-N
rxn:2:135415:158710,Cc1nc(CCCCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c[nH]1,STFDVESSSGTTSG-UHFFFAOYSA-N
rxn:2:105761:169604,CC(C)Cn1cc(-c2nc(CNC(C)c3ccc(-c4ccc5ncsc5c4)s3)cs2)cn1,OIGAAPDXLQXDTE-UHFFFAOYSA-N
rxn:2:104676:117630,CC(=O)c1ccc(CCCSC(C)NCc2cnc3c(c2)CCC3)s1,BMQISYFNEZOOOK-UHFFFAOYSA-N
rxn:2:104772:117630,CC(=O)c1ccc(CCCSC(C)NCC2CCc3c[nH]cc3C2)s1,IXUCPMJRQXVLOG-UHFFFAOYSA-N
rxn:2:105213:145209,CCc1cn[nH]c1CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,VRCZXPLSHABDTM-UHFFFAOYSA-N
rxn:2:80949:117630,CSc1ccc(CNC(C)SCCCc2ccc(C(C)=O)s2)s1,OJMJDQBGVDAPOH-UHFFFAOYSA-N
rxn:2:66850:145209,COCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)no1,KULUCAWQGMBDBM-UHFFFAOYSA-N
rxn:2:134313:96665,CC(=O)c1ccc(C2CC2CSC(C)NCc2cc3c(s2)CSCC3)cc1C,JOKQTMKPSNLNQP-UHFFFAOYSA-N
rxn:2:114027:75566,CC(=O)c1cccc(CCCSC(C)NCc2cc3[nH]ccc3s2)n1,KJSUKTLUZNTLLS-UHFFFAOYSA-N
rxn:2:109171:145209,Cc1cc(-c2ccc(C(C)NCc3ncn(C(C)C)n3)s2)cc2cnn(C)c12,CSXMYIZZPIPSGP-UHFFFAOYSA-N
rxn:2:133444:145452,CCn1ccnc1CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,RSEGYUHUYIBPTR-UHFFFAOYSA-N
rxn:2:113171:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4cnn[nH]4)s3)c12,KQXMEDUVUQLBKA-UHFFFAOYSA-N
rxn:2:136508:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCc4nc[nH]n4)s3)c12,RMXIYRKHWRKDFS-UHFFFAOYSA-N
rxn:2:127622:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc(C3CC3)s2)s1,HFRQONZEQXKMQF-UHFFFAOYSA-N
rxn:2:80519:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4c[nH]c(=S)[nH]4)s3)c12,JQNREYNIGKHCCI-UHFFFAOYSA-N
rxn:2:70375:145209,Cc1ccc2nc(NC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cnc2c1,JLAYLDKJUQMNCX-UHFFFAOYSA-N
rxn:2:112199:145209,Cc1cc(-c2ccc(C(C)NCc3cnc(N(C)C)s3)s2)cc2cnn(C)c12,VRKLGFUEGASLKY-UHFFFAOYSA-N
rxn:2:84123:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCC4(C)N=N4)s3)c12,PMBCJXJSVKNAMK-UHFFFAOYSA-N
rxn:2:118342:145209,Cc1ccsc1C1CC1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,GVOCYADCRUYCAI-UHFFFAOYSA-N
rxn:2:68352:145209,Cc1cc(-c2ccc(C(C)NCc3cnc(C(C)(C)C)s3)s2)cc2cnn(C)c12,ZLUPBNCRYCFUNT-UHFFFAOYSA-N
rxn:2:75150:145209,Cc1cc(-c2ccc(C(C)NCc3cnc4c(C)cccn34)s2)cc2cnn(C)c12,HHRJKPKVHVGGRF-UHFFFAOYSA-N
rxn:2:87610:145209,COc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1OC,VOVNJNXAQSGKFB-UHFFFAOYSA-N
rxn:2:116622:145209,Cc1cc(-c2ccc(C(C)NC[C@@H]3C[C@H]3c3ncc[nH]3)s2)cc2cnn(C)c12,IZPSBSBOQMRRAJ-RNYWFIABSA-N
rxn:2:91606:145209,Cc1cc(-c2ccc(C(C)NCc3ncc4ccc(C)n4n3)s2)cc2cnn(C)c12,SHLRXWXMDKQCRH-UHFFFAOYSA-N
rxn:2:79964:145209,Cc1cc(-c2ccc(C(C)NCc3cc4ncccc4s3)s2)cc2cnn(C)c12,XWNKZRPRZOKALQ-UHFFFAOYSA-N
rxn:2:91909:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4cscc4C)s3)c2c1,OEEPTWQXZDRTFC-UHFFFAOYSA-N
rxn:2:93081:96812,CC(=O)c1cc(CCCSC(C)NC2CCN(c3ncnc4c3CCC4)C2)cs1,KEZWNIVSYHEZJX-UHFFFAOYSA-N
rxn:2:90091:145209,Cc1cc(-c2ccc(C(C)NCc3csc(N4CCCC4)n3)s2)cc2cnn(C)c12,JBZUSSDLXFGBKU-UHFFFAOYSA-N
rxn:2:135792:145209,Cc1cc(-c2ccc(C(C)NCCc3[nH]nc4c3CSCC4)s2)cc2cnn(C)c12,PCVLAXRZOOFADU-UHFFFAOYSA-N
rxn:2:118410:145209,COc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c(OC)n1,ANKTVWSNGRHFLE-UHFFFAOYSA-N
rxn:2:115125:145209,Cc1cc(-c2ccc(C(C)NCc3cc4[nH]ccc4cn3)s2)cc2cnn(C)c12,KGMPTROWHAKJMJ-UHFFFAOYSA-N
rxn:2:74181:145209,Cc1cc(C)n2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2n1,WBTHIEWHLZAHBC-UHFFFAOYSA-N
rxn:2:141966:145209,Cc1occc1-c1n[nH]c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,HYDWPIFEAJCYKJ-UHFFFAOYSA-N
rxn:2:124759:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C2CC2)c1,RPNUPHLLWHPLFO-UHFFFAOYSA-N
rxn:2:80329:145209,Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc(C(C)C)n1,SNHTYBPRHKYFCC-UHFFFAOYSA-N
rxn:2:95283:145209,Cc1cc(-c2ccc(C(C)NCCc3ncn4ccccc34)s2)cc2cnn(C)c12,DVQJZMRXLSPIEU-UHFFFAOYSA-N
rxn:2:75399:145209,Cc1cc(-c2ccc(C(C)NCCc3ncn4c3CCCC4)s2)cc2cnn(C)c12,NLMGDNFLJZWHCM-UHFFFAOYSA-N
rxn:2:129325:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4ccc(C)cc4OC)s3)c2c1,XIKNVOOCQWATFB-UHFFFAOYSA-N
rxn:2:132946:171510,CCC(NCCCS(C)(=N)=O)c1ccc(-c2ccc3ncsc3c2)s1,NKHOFLHRCABSQA-UHFFFAOYSA-N
rxn:2:136440:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2[nH]nc3c2CCCC3)s1,AQGZATAFUZFJSC-UHFFFAOYSA-N
rxn:2:112914:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncc5[nH]ncc5n4)s3)c12,PRQHQXJFIZZMRS-UHFFFAOYSA-N
rxn:2:72203:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4sccc4C)s3)c2c1,ZIMGQEMIOMVWKI-UHFFFAOYSA-N
rxn:2:71906:158710,Cc1cnc(-c2cc(NC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)n[nH]2)s1,HDUMHVWOKCJAOF-UHFFFAOYSA-N
rxn:2:80627:145209,Cc1cscc1C1CC1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,UVPQNDPNSMGLJL-UHFFFAOYSA-N
rxn:2:91909:158710,Cc1cscc1C#CCNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,LKHCHMHJJXLOGC-UHFFFAOYSA-N
rxn:2:117330:145209,Cc1cc(-c2ccc(C(C)NCc3ccc4c(n3)CCCC4)s2)cc2cnn(C)c12,WCWKRADAHDUBJD-UHFFFAOYSA-N
rxn:2:82604:145209,Cc1cc(-c2ccc(C(C)NCc3cc(CC(C)C)no3)s2)cc2cnn(C)c12,XZJMOGBUEAYFOL-UHFFFAOYSA-N
rxn:2:96587:145209,CCn1cccc1-c1noc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,PFQKQEAYUSPKNK-UHFFFAOYSA-N
rxn:2:74139:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4csnn4)s3)c12,CJUASNJZWHBFRP-UHFFFAOYSA-N
rxn:2:99488:145209,Cc1cc(-c2ccc(C(C)NCc3n[nH]c(C(C)(C)C)n3)s2)cc2cnn(C)c12,OMAFTNUYGFYFFL-UHFFFAOYSA-N
rxn:2:74597:145209,CCOCc1[nH]ncc1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,XCWAQCCOBYWHSZ-UHFFFAOYSA-N
rxn:2:86912:145209,CCc1cccc2[nH]c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc12,XABVQFNSVICJFE-UHFFFAOYSA-N
rxn:2:66976:68142,CC1(C)CC2(CC(Nc3ncon3)C2)C1,MQZYLVUCCDYWKS-UHFFFAOYSA-N
rxn:2:97597:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4c(C)cc(C)cc4C)s3)c2c1,VPLLQMKTRWEJSB-UHFFFAOYSA-N
rxn:2:138881:145209,Cc1cc(-c2ccc(C(C)NCc3cn4c(C)csc4n3)s2)cc2cnn(C)c12,PZZUFYOAGKTMAG-UHFFFAOYSA-N
rxn:2:106008:145209,Cc1cc(-c2ccc(C(C)NCc3nc4c(s3)CCCCC4)s2)cc2cnn(C)c12,RQOSVCPKUDMEMB-UHFFFAOYSA-N
rxn:2:122325:117630,CC(=O)c1ccc(CCCSC(C)NCc2csc(C3CC3)c2)s1,WIZBPCWWCUBFGE-UHFFFAOYSA-N
rxn:2:114027:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3[nH]ccc3s2)s1,ZIHFUGUVCLSQKF-UHFFFAOYSA-N
rxn:2:137297:117630,CC(=O)c1ccc(CCCSC(C)NCCc2c[nH]c3ccsc23)s1,QAGOVEVNHFIFNR-UHFFFAOYSA-N
rxn:2:114027:125672,CC(=O)c1ccc(C2CC2CCSC(C)NCc2cc3[nH]ccc3s2)s1,QOPRREBOECHROK-UHFFFAOYSA-N
rxn:2:141710:117630,CC(=O)c1ccc(CCCSC(C)NCc2nc3c(s2)CCCC3)s1,RXEVMWWTLVONEO-UHFFFAOYSA-N
rxn:2:112821:145209,Cc1cc(-c2ccc(C(C)NCc3cnc(C(C)C)s3)s2)cc2cnn(C)c12,ASOLGGJHKCXTMU-UHFFFAOYSA-N
rxn:2:127937:86158,CC(=O)c1cccc(C2CC2CCSC(C)NCc2cc3c(s2)CSC3)n1,BESYBXMITWVEAU-UHFFFAOYSA-N
rxn:2:132112:145209,CCCc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)o1,OQOBMFPNFFQQGC-UHFFFAOYSA-N
rxn:2:95971:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3n(n2)CCSC3)s1,CUVAATOYGLVRDI-UHFFFAOYSA-N
rxn:2:117657:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4nccs4)s3)c12,VHUIWPYTLFVIRP-UHFFFAOYSA-N
rxn:2:93504:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4cocn4)s3)c12,LCZBCUXMKFPLGO-UHFFFAOYSA-N
rxn:2:93093:96665,CC(=O)c1ccc(C2CC2CSC(C)NCc2cc3c(s2)CCSC3)cc1C,SYGLKYKDETTXRA-UHFFFAOYSA-N
rxn:2:87987:117630,COc1sccc1CNC(C)SCCCc1ccc(C(C)=O)s1,YOKFXCIGQTYULK-UHFFFAOYSA-N
rxn:2:87081:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc(-c3cn[nH]c3)cs2)s1,JXYVGSHUMHXHIO-UHFFFAOYSA-N
rxn:2:69182:117630,COc1cscc1CNC(C)SCCCc1ccc(C(C)=O)s1,OGNGZFSOTWSRQB-UHFFFAOYSA-N
rxn:2:73365:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4nncs4)s3)c12,ZMPICKDHJQIGJA-UHFFFAOYSA-N
rxn:2:127937:111290,CC(=O)c1cncc(C2CC2CCSC(C)NCc2cc3c(s2)CSC3)c1,QYJFTWBUPRSZLP-UHFFFAOYSA-N
rxn:2:106689:145209,Cc1cc(-c2ccc(C(C)NCc3ncc(C(C)C)o3)s2)cc2cnn(C)c12,JYSAHXSPKDDRNA-UHFFFAOYSA-N
rxn:2:66391:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3sc(C)cc3[nH]2)s1,TVFAWARVHNBQHR-UHFFFAOYSA-N
rxn:2:109607:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCC4N=N4)s3)c12,MWUMABGQXTZHIM-UHFFFAOYSA-N
rxn:2:123282:161750,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2cnc3[nH]ccc3c2)cn1,GGERCMVEKKCWRK-UHFFFAOYSA-N
rxn:2:156787:164469,Cc1cc(C(C)NCc2cc(-c3cnoc3C)nc(C3CC3)n2)ccc1-c1ccc2cc[nH]c(=O)c2c1,DDRVDIPJEMGAAE-UHFFFAOYSA-N
rxn:2:123282:168622,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1cnc(-c2ccc3ncccc3c2)cn1,RKQKKZQLIQDNTM-UHFFFAOYSA-N
rxn:2:156787:142427,Cc1cc(C(C)NCc2cc(-c3cnoc3C)nc(C3CC3)n2)ccc1-c1ccc2o[nH]c(=O)c2c1,NLFLHZIOFMNOIG-UHFFFAOYSA-N
rxn:2:123282:161370,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc3ocnc3c2)cn1,NVDDCKDKPJAVHI-UHFFFAOYSA-N
rxn:2:123282:167649,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ncc(-c2ccc3ncccc3c2)cn1,DGPPIVNHKPRUBY-UHFFFAOYSA-N
rxn:2:125845:168733,CC(Nc1n[nH]c(=O)c(=O)[nH]1)n1cc2c3c(cccc31)C(=O)CC2,GQNYTNBEZHQCKI-UHFFFAOYSA-N
rxn:2:125845:74951,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc2c3c(c1)CCCCC3CCCC2,LKYNSSWEMJPLJU-UHFFFAOYSA-N
rxn:2:105957:151568,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4cccc5ncccc45)cn3)c12,FZGBPAUUFIMZHQ-UHFFFAOYSA-N
rxn:2:125845:87313,Cc1cccc(CCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)c1,WSOVTVSLTFVQEU-UHFFFAOYSA-N
rxn:2:109480:146742,CC(=O)c1c(C)oc2ccc(OC(C)NCC3CC3c3ccnc4[nH]ccc34)cc12,UWWNYQXEPYMBTH-UHFFFAOYSA-N
rxn:2:125845:124193,COc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)c2c1CCC2,IWFKLYSGLFWHDR-UHFFFAOYSA-N
rxn:2:105957:146469,COc1ccncc1-c1ccc(C(C)NCCc2c[nH]c3cncc(OC)c23)nc1,JYGFHQODZMDKBV-UHFFFAOYSA-N
rxn:2:83258:155530,CC(NCCCc1nccn1-c1ccncc1)c1ccc(-c2cccc3ncoc23)cn1,ZDLGWRPGCDKBQT-UHFFFAOYSA-N
rxn:2:125217:132545,CC(C)CCCCC(C)NC1CCN(c2ccnc(C3CC3)n2)C1,ZMQUFRVLGUYSPL-UHFFFAOYSA-N
rxn:2:66299:161340,CCn1cccc1-c1noc(CCNC(C)c2cc(-c3ccc(OC)c(OC)c3)on2)n1,FOWIAABZWGYQDF-UHFFFAOYSA-N
rxn:2:66299:146693,CCn1cccc1-c1noc(CCNC(C)c2ccc(-c3cccc(OC)c3)cc2)n1,FMFXQTIKJHBFPH-UHFFFAOYSA-N
rxn:2:127741:162609,CCCc1cc(CNC(C)c2cc3cc(-c4ccnn4C)ccc3o2)nn1CC,ZJXFKOSYWIYBHP-UHFFFAOYSA-N
rxn:2:125845:124480,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCOC2,BYHSWIYKYSVCJN-UHFFFAOYSA-N
rxn:2:105957:169125,COc1cncc2[nH]cc(CCNC(C)c3cc4cc(-c5ccc6nc(C)oc6c5)ccc4o3)c12,NKOWFCXKZMQWGZ-UHFFFAOYSA-N
rxn:2:157019:74416,Cc1nc2cc3c(=O)[nH]c(NC(C)SCCCc4cccc5c4CCC5=O)nc3cc2[nH]1,MYJYZDMJXNENKY-UHFFFAOYSA-N
rxn:2:97900:173063,CCC(Nc1n[nH]c2[nH]ncc12)c1ccc(-c2ccc3[nH]ccc3c2)s1,OQEOOKYMWQRCOR-UHFFFAOYSA-N
rxn:2:153694:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2nc(N(C)C)nnc2c(=O)[nH]1,UTPGAPSNVBGUEU-UHFFFAOYSA-N
rxn:2:160183:140121,CC(=O)c1cccc(C#CCSC(C)Nc2nc3cc4ccccc4cc3c(=O)[nH]2)c1,NEMQRPNWPGHHEC-UHFFFAOYSA-N
rxn:2:157019:133780,CC(=O)c1ccc(C#CCSC(C)Nc2nc3cc4[nH]c(C)nc4cc3c(=O)[nH]2)s1,MCXRCXOBYRQPSD-UHFFFAOYSA-N
rxn:2:83428:169604,CC(Nc1n[nH]c(=O)[nH]c1=O)c1ccc(-c2ccc3ncsc3c2)s1,XHIKBDPOHZTJFY-UHFFFAOYSA-N
rxn:2:102393:156548,CC(Nc1cc(-c2ccc[nH]2)n[nH]1)c1ccc(-c2cccc3nsnc23)s1,NYBCRXKISTWQQM-UHFFFAOYSA-N
rxn:2:152489:156548,CC(NCCc1cn2c(-c3cn[nH]c3)csc2n1)c1ccc(-c2cccc3nsnc23)s1,QAZSKNDRSGKAEH-UHFFFAOYSA-N
rxn:2:116161:161083,CC(Nc1nc2c([nH]1)CCSC2)SCC#Cc1ccc2c(c1)CCC2=O,UBQQNKMNNFJMLG-UHFFFAOYSA-N
rxn:2:74902:119339,CCC(Nc1nc(SC)n[nH]1)c1ccc(-c2cc[nH]c2)s1,FLYLRWZPTXSCMY-UHFFFAOYSA-N
rxn:2:116161:165358,CC(Nc1nc2c([nH]1)CCSC2)SCC#Cc1ccc2c(c1)C(=O)CC2,NORHSTPKOCLVDH-UHFFFAOYSA-N
rxn:2:160183:165358,CC(Nc1nc2cc3ccccc3cc2c(=O)[nH]1)SCC#Cc1ccc2c(c1)C(=O)CC2,HKPNOVKMTKZWAD-UHFFFAOYSA-N
rxn:2:160183:133780,CC(=O)c1ccc(C#CCSC(C)Nc2nc3cc4ccccc4cc3c(=O)[nH]2)s1,JTTANUASFSMUCM-UHFFFAOYSA-N
rxn:2:149099:133780,CC(=O)c1ccc(C#CCSC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)s1,PBEGVJZDILFDHQ-UHFFFAOYSA-N
rxn:2:146532:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc2[nH]c(C3CC3)cc2c(=O)[nH]1,DGSXDBGWRTZHLR-UHFFFAOYSA-N
rxn:2:150258:146900,CC(Nc1nc(=O)c2cc(-c3ccccn3)sc2[nH]1)SCC#Cc1ccc2c(c1)C(=O)CCC2,XRKQNQJURNNWJX-UHFFFAOYSA-N
rxn:2:150258:108313,CC(=O)c1sccc1CCCSC(C)Nc1nc(=O)c2cc(-c3ccccn3)sc2[nH]1,BWLQIEKJJMIASW-UHFFFAOYSA-N
rxn:2:149099:96812,CC(=O)c1cc(CCCSC(C)Nc2nc(=O)c3cc4c(cc3[nH]2)CCC4)cs1,CGKWVUBJRIOXTN-UHFFFAOYSA-N
rxn:2:133686:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2cc[nH]cc-2n1,ICIZCDFMGCLFFQ-UHFFFAOYSA-N
rxn:2:138643:156548,CC(NC1CC(c2nc(-c3cc[nH]c3)c[nH]2)C1)c1ccc(-c2cccc3nsnc23)s1,AXKWIOBKLAFAOH-UHFFFAOYSA-N
rxn:3:54545:7694:69450,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C5(C)CC5)c(C)c4)C3(F)F)nn2)n1,MNMSSEFQGZHISF-UHFFFAOYSA-N
rxn:3:43458:1305:128537,CCOCC(C(=O)NCC12CC(C1)C2(F)F)n1cc(-c2cc(C)ns2)nn1,MLGBMMQRBWTKSM-UHFFFAOYSA-N
rxn:3:54545:38195:107063,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC5(F)F)c(C)c4)C3(F)F)nn2)c1,SFMFOKJRFDLFJZ-UHFFFAOYSA-N
rxn:3:52876:1305:105364,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CC6(C)C4CCC65C)c(C)c3)nn2)sn1,JMHUDUJLGGZWRB-UHFFFAOYSA-N
rxn:3:54545:2529:67547,Cc1cc(F)ncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,RJPOFSDSZQYSCP-UHFFFAOYSA-N
rxn:3:54545:5439:91344,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCCC1(C)C2CCC1(C)CC2,KIIRRQXELPQWBQ-UHFFFAOYSA-N
rxn:3:43458:1305:131552,CCOCC(C(=O)NC12CCC(CC1(F)F)C2)n1cc(-c2cc(C)ns2)nn1,PMQWRTSBSPOJSJ-UHFFFAOYSA-N
rxn:3:52876:1305:140731,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCC(F)(CC4)CC5)c(C)c3)nn2)sn1,UZHGWHGZLRCJPC-UHFFFAOYSA-N
rxn:3:62284:1305:100826,Cc1cc(-c2cn([C@@H](CC(C)C)C(=O)NC3(C(C)(C)F)COC3)nn2)sn1,LRHWFCJZFBRIHB-AWEZNQCLSA-N
rxn:3:61918:179:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2cc(C)cnc2F)nn1)OC,FVGYNIMIEPFSOU-ZDUSSCGKSA-N
rxn:3:49156:1305:96959,CCC(NC(=O)C(COC)n1cc(-c2cc(C)ns2)nn1)C1CSC1,GJGQGSNYXMOONT-UHFFFAOYSA-N
rxn:3:55243:18031:141397,CNC(=O)c1cc(C2CC2Cn2cc(-c3c4c(nn3C3CC3)CCCC4)nn2)cs1,APYBHHITZMYDLR-UHFFFAOYSA-N
rxn:3:61918:32082:66130,CSCC[C@@H](C(=O)NC(C)c1csc(C)c1)n1cc(-c2cnn(C)n2)nn1,VOPGOWZJVZIZCO-INSVYWFGSA-N
rxn:3:59937:5864:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)cc1C1CC1,ZCWXKQXOOQKLLA-UHFFFAOYSA-N
rxn:3:52876:1305:75391,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCC(C4)C(C)(C)C5C)c(C)c3)nn2)sn1,SIGABHRMNOYVEZ-UHFFFAOYSA-N
rxn:3:56329:31441:67547,Cc1cc(C2CC2Cn2cc(-c3cccc4nsnc34)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,BYRRBPAINFOAKE-UHFFFAOYSA-N
rxn:3:54545:38195:128537,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CC(C5)C6(F)F)c(C)c4)C3(F)F)nn2)c1,HVWJEZNUHDIULO-UHFFFAOYSA-N
rxn:3:61930:1305:85104,CSCC[C@H](C(=O)NC1CCC2(CC2)CC1F)n1cc(-c2cc(C)ns2)nn1,VIQAYZNQNWODJJ-ZBCRRDGASA-N
rxn:3:54545:3864:69450,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,CYBDVEOTWIEPBA-UHFFFAOYSA-N
rxn:3:52876:1305:76478,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)c4ccccc4C)c(C)c3)nn2)sn1,ZFUILRJQZPPCTN-UHFFFAOYSA-N
rxn:3:59937:7692:138803,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(C(C)C)c6)CC45)nn3)ncnc2s1,MQXOVAIPPMAWIN-UHFFFAOYSA-N
rxn:3:52876:1306:140179,Cc1cc(C2CC2CCn2cc(-c3c(C)ccnc3C)nn2)cnc1C(=O)NCC(C)C(C)(C)C,WIJPNOZEFMDHQP-UHFFFAOYSA-N
rxn:3:59937:32379:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)ccc1C1CC1,JOYKRPFMPHBCPS-UHFFFAOYSA-N
rxn:3:52743:1305:86076,Cc1cc(-c2cn(CCC3CC3c3ccc(C(=O)NCC4(C)CC(C)(C)CC(F)(F)C4)c(C)c3)nn2)sn1,XNFYDYCKZMVWTM-UHFFFAOYSA-N
rxn:3:59937:7654:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc1CC,BYJCICWKJMVBHT-UHFFFAOYSA-N
rxn:3:54545:39010:129849,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NOCC(C)(C)C5CCCC5)c(C)c4)C3(F)F)nn2)n1,QSPYENJAWSWVGO-UHFFFAOYSA-N
rxn:3:54545:32379:128448,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)N[C@H]1[C@@H]2CCC[C@@H]21,DONJNCBWAFHLFL-IBKKKZOHSA-N
rxn:3:54545:38195:102960,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC5)c(C)c4)C3(F)F)nn2)c1,QSASCGMAPNPSHX-UHFFFAOYSA-N
rxn:3:54545:27782:86939,Cc1ccc2ncnc(-c3cn(CCC4C(c5cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c5)C4(F)F)nn3)c2c1,BVMFXFUEDGYESG-UHFFFAOYSA-N
rxn:3:52876:1305:74800,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)CCCCC4(C)C)c(C)c3)nn2)sn1,VTSLFFLMUPHHAP-UHFFFAOYSA-N
rxn:3:54545:38195:77803,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC6C5C6(F)F)c(C)c4)C3(F)F)nn2)c1,ZDUIPGYHHOKUND-UHFFFAOYSA-N
rxn:3:52876:39010:129849,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NOCC(C)(C)C4CCCC4)c(C)c3)nn2)n1,LZZXLSZRSMKASQ-UHFFFAOYSA-N
rxn:3:52876:1305:102307,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CCC(C)C4(C)C)c(C)c3)nn2)sn1,UNUWWNPVZHMGAW-UHFFFAOYSA-N
rxn:3:54615:17983:86939,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C)CSC5)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,WPVLRAQIXZXJPE-UHFFFAOYSA-N
rxn:3:52876:1305:137406,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(C4CC4)C4(C)CC4)c(C)c3)nn2)sn1,LCAPADQAPGPQCC-UHFFFAOYSA-N
rxn:3:54545:1305:113246,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(F)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,HYPHLOMGDFBAHK-UHFFFAOYSA-N
rxn:3:59937:32379:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)cc1C1CC1,FZKGBBTZZFSPOK-UHFFFAOYSA-N
rxn:3:52876:1305:121499,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCCC(F)(CC4)C5)c(C)c3)nn2)sn1,VFVRNUZJLZDDEV-UHFFFAOYSA-N
rxn:3:61918:1305:111677,CSCC[C@@H](C(=O)NC(C)(C)CCC(C)F)n1cc(-c2cc(C)ns2)nn1,VVLLBKJIOXNXTG-CVRLYYSRSA-N
rxn:3:61930:6387:108515,CSCC[C@H](C(=O)N[C@H](C)c1ccco1)n1cc(-c2nc(C)ns2)nn1,TWBAMBXPXIDBIR-ZWNOBZJWSA-N
rxn:3:54545:5439:80400,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCCC1CCCC12CCCC2,MLRAYSQFEFGVHJ-UHFFFAOYSA-N
rxn:3:54545:37729:67547,CSc1ccc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)cn1,NKWLZHXIKLZLFS-UHFFFAOYSA-N
rxn:3:54200:39010:74679,Cc1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NCCCC(C)(C)C(C)(C)C)c4)C3(F)F)nn2)n1,QFQFTAQLLBTFBR-UHFFFAOYSA-N
rxn:3:61523:6425:82907,CC(C)c1csc(NC(=O)C2(n3cc(-c4ccc(-c5ccnn5C)s4)nn3)CCC2)c1,AXYAHDAXSCXSDT-UHFFFAOYSA-N
rxn:3:61918:24101:104428,COP(=S)(NC(=O)[C@H](CCSC)n1cc(-c2cnc(F)c(F)c2)nn1)OC,NXNUAGYYPGBPTM-LBPRGKRZSA-N
rxn:3:49156:1305:120409,COCC(C(=O)NCC(C)(C)c1ccsc1)n1cc(-c2cc(C)ns2)nn1,JYAGDPOKGYBYNF-UHFFFAOYSA-N
rxn:3:54545:38195:118738,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CC(C5C)C6(C)C)c(C)c4)C3(F)F)nn2)c1,NDDNEANVJUWJCI-UHFFFAOYSA-N
rxn:3:54545:39010:85499,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5C(C)(C)CSC5(C)C)c(C)c4)C3(F)F)nn2)n1,VTDXUIOYXOQDRP-UHFFFAOYSA-N
rxn:3:54545:31525:67547,CCc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,BBXGRWGLLBQSEP-UHFFFAOYSA-N
rxn:3:61930:6387:97089,CSCC[C@H](C(=O)Nc1cccc2c1OCCC2(F)F)n1cc(-c2nc(C)ns2)nn1,PCDUWDNMWFMGIG-OAHLLOKOSA-N
rxn:3:50873:1305:140179,Cc1cc(-c2cn(CC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,NUUPHOZYELPXAA-UHFFFAOYSA-N
rxn:3:52876:5439:96152,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC(C)C(F)(F)C(C)(C)C,NZKNBGLFRJDDQC-UHFFFAOYSA-N
rxn:3:52876:411:140179,Cc1ccncc1-c1cn(CCC2CC2c2cnc(C(=O)NCC(C)C(C)(C)C)c(C)c2)nn1,SXTWLMMBDSOMRC-UHFFFAOYSA-N
rxn:3:59937:6147:137772,CCCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(C6CC6)c(C)c5)CC34)nn2)cnn1C,MCPCNESMJNJXSY-UHFFFAOYSA-N
rxn:3:52876:1305:125860,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC5CCCC4C5)c(C)c3)nn2)sn1,UDJYMHCANDHTPT-UHFFFAOYSA-N
rxn:3:54545:39010:86610,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CCCC(C)(C)CC5)c(C)c4)C3(F)F)nn2)n1,UCCHECQHILBWTN-UHFFFAOYSA-N
rxn:3:54545:39010:110493,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCC(C5)C6)c(C)c4)C3(F)F)nn2)n1,VOXDPBRMBXFTHZ-UHFFFAOYSA-N
rxn:3:52876:39010:86223,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CCCCCC4(C)C)c(C)c3)nn2)n1,PSVIUDDMZZWHHV-UHFFFAOYSA-N
rxn:3:59937:413:127714,CCc1cccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)c1,HUULRMLIJUJCRI-UHFFFAOYSA-N
rxn:3:61930:3864:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cnccc2F)nn1)OC,KDHMPIZLUSHKRS-CYBMUJFWSA-N
rxn:3:48016:1305:79681,Cc1cc(-c2cn(C(C(=O)NCCC3CCC3)c3csc4ccccc34)nn2)sn1,HLRHMCBYOBTASX-UHFFFAOYSA-N
rxn:3:61930:2542:104428,COP(=S)(NC(=O)[C@@H](CCSC)n1cc(-c2cnc(F)c(C)c2)nn1)OC,ARSCMSWQLPXVNN-CYBMUJFWSA-N
rxn:3:59937:6364:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccccc56)nn4)C2C3)cc1CC,QQBUVIPKKQKXKS-UHFFFAOYSA-N
rxn:3:59969:6384:80790,CSc1cccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sccc56)nn4)[C@@H]2C3)c1,IVLFYKQNMNKGHN-XPIZARPCSA-N
rxn:3:52876:32025:140179,Cc1cc(C2CC2CCn2cc(-c3cccn4cnc(F)c34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,SRCUSIJHPAROOY-UHFFFAOYSA-N
rxn:3:52876:32379:69450,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)cnc1C(=O)NC1CC1(C)C1(C)CC1,KYHXLKNAHDKUKA-UHFFFAOYSA-N
rxn:3:54615:2666:86939,Cc1cc(C2C(CCn3cc(-c4cncnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(F)C(C)(C)C,XTLYMWVCZVMMQJ-UHFFFAOYSA-N
rxn:3:54545:38195:132804,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC5(C)C)c(C)c4)C3(F)F)nn2)c1,HTSFAFHSBBFFAT-UHFFFAOYSA-N
rxn:3:59969:5864:68997,CC1CCCc2sc(NC(=O)[C@@]34C[C@@H](n5cc(-c6ccc7nccc(N(C)C)c7c6)nn5)[C@@H]3C4)cc21,RDDGPKZAWLOJOM-SNVVGXLRSA-N
rxn:3:54545:38195:86603,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5C6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)c1,WCEXERYSEGKHSH-UHFFFAOYSA-N
rxn:3:61930:1305:92924,CSCC[C@H](C(=O)N[C@@H](C)C(C)(C)F)n1cc(-c2cc(C)ns2)nn1,SMUCMJCFPAUZEV-WCQYABFASA-N
rxn:3:49156:1305:127929,COCC(C(=O)NC1(c2ccsc2)CCCC1)n1cc(-c2cc(C)ns2)nn1,RRWADFDAGDHKFM-UHFFFAOYSA-N
rxn:3:54545:6384:69450,Cc1cc(C2C(CCn3cc(-c4ncnc5sccc45)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,ODITUEOHEFDJPJ-UHFFFAOYSA-N
rxn:3:54545:38195:127371,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC(C5)C6C)c(C)c4)C3(F)F)nn2)c1,DYNBBZVJQCAGMY-UHFFFAOYSA-N
rxn:3:52876:31041:140179,Cc1cc(C2CC2CCn2cc(-c3cccc4cnn(C)c34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,VHMACLRYNMITTA-UHFFFAOYSA-N
rxn:3:54545:39010:102307,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,JZWGCJDDRYBJTB-UHFFFAOYSA-N
rxn:3:61930:1305:133022,CSCC[C@H](C(=O)NCc1ccc(-c2cccc(SC)c2)s1)n1cc(-c2cc(C)ns2)nn1,YPCYBRZBZNYWBP-HXUWFJFHSA-N
rxn:3:59937:27782:95017,Cc1ccc2ncnc(-c3cn(C4CCC5(C(=O)Nc6ccc(C7CC7)s6)CC45)nn3)c2c1,RUCQUWHGSKIVNO-UHFFFAOYSA-N
rxn:3:59937:16924:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC5CC5)nn4)C2C3)ccc1C1CC1,PLNVVTWXDWYBRC-UHFFFAOYSA-N
rxn:3:54545:1305:83692,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5C6CCCC5CC6)c(C)c4)C3(F)F)nn2)sn1,OXIYNNASVUXYQA-UHFFFAOYSA-N
rxn:3:54545:39010:67889,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CC(C(C)(C)C)C5)c(C)c4)C3(F)F)nn2)n1,BZKAXHGIHNHEGN-UHFFFAOYSA-N
rxn:3:43458:1305:83031,CCOCC(C(=O)NC1C(F)(F)C12CCC2)n1cc(-c2cc(C)ns2)nn1,RWHUDNBZLMPVCL-UHFFFAOYSA-N
rxn:3:54545:39010:111878,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CSC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,VOIZPKNCXMEANC-UHFFFAOYSA-N
rxn:3:59937:32254:103643,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)cc1C,BCQVGLZQFVBLIB-UHFFFAOYSA-N
rxn:3:54194:1305:74679,Cc1cc(-c2cn(CCC3C(c4ccc(C(=O)NCCCC(C)(C)C(C)(C)C)nc4)C3(F)F)nn2)sn1,YXQKHAIYYZCIQF-UHFFFAOYSA-N
rxn:3:54545:5439:139996,COC(CNC(=O)c1ncc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cc1C)C(C)C(C)(C)C,BAJQOXXMFAEENS-UHFFFAOYSA-N
rxn:3:59969:38166:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccc(C)c5)nn4)[C@@H]2C3)cc1CC,LHQUUSXHZKCCEN-PWWKTKHKSA-N
rxn:3:54545:1305:94884,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5CCCC5(C)C)c(C)c4)C3(F)F)nn2)sn1,VTUUJMKCDMMSLU-SGDIKTSBSA-N
rxn:3:59969:31649:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccn6cncc56)nn4)[C@@H]2C3)cc1C(C)C,BJTRHLBUARYDSV-SYVJQLTCSA-N
rxn:3:54545:7694:69550,CSC(CNC(=O)c1ncc(C2C(CCn3cc(-c4nc(C)cnc4C)nn3)C2(F)F)cc1C)C(C)(C)C,IAVKWSPPZPLVNW-UHFFFAOYSA-N
rxn:3:52876:7694:69550,CSC(CNC(=O)c1ncc(C2CC2CCn2cc(-c3nc(C)cnc3C)nn2)cc1C)C(C)(C)C,HKWAECDTRRMNNL-UHFFFAOYSA-N
rxn:3:59937:7401:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)ccc1C,OFWYRHXAUSPIDY-UHFFFAOYSA-N
rxn:3:59937:31346:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)ccc1C,WZQXBYWIRKFIRO-UHFFFAOYSA-N
rxn:3:59937:411:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5C)nn4)C2C3)cc1C1CC1,ILADLOVBRWFVHU-UHFFFAOYSA-N
rxn:3:59842:31649:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cccn5cncc45)nn3)C2)ccc1C,ZPIFNJDKPVHELE-HKUYNNGSSA-N
rxn:3:59958:32025:103193,CSc1cc(NC(=O)[C@@H]2CCC[C@@H](n3cc(-c4cccn5cnc(F)c45)nn3)C2)ccc1C,ZOFMJXLFDSUNQZ-SJLPKXTDSA-N
rxn:3:60038:31525:103193,CCc1ccncc1-c1cn(C2CCCC(C(=O)Nc3ccc(C)c(SC)c3)C2)nn1,KZZSRJWWVQPLHW-UHFFFAOYSA-N
rxn:3:59937:31649:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)cc1C1CC1,CLSFNERTRYEWCD-UHFFFAOYSA-N
rxn:3:59937:32254:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)cc1C1CC1,BKRCFXFXXDKQPF-UHFFFAOYSA-N
rxn:3:59937:7692:88863,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc(=O)c7ccccc7s6)CC45)nn3)ncnc2s1,GFIMNDXNSXVRBN-UHFFFAOYSA-N
rxn:3:59937:32025:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)cc1CC,CCQHFARCFBJDRJ-UHFFFAOYSA-N
rxn:3:59937:7401:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1C1CC1,CSLOOJLLEJLQDN-UHFFFAOYSA-N
rxn:3:59937:30489:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1C1CC1,QZAWFOKYYVXAQB-UHFFFAOYSA-N
rxn:3:54545:32379:67656,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)SC(C)(C)C1,CZNJENMFMUICNX-UHFFFAOYSA-N
rxn:3:54615:1305:67547,Cc1cc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,JTKCNFCSBMKWLO-UHFFFAOYSA-N
rxn:3:43417:31649:103193,CSc1cc(NC(=O)C2CC=CC(n3cc(-c4cccn5cncc45)nn3)C2)ccc1C,ZPIFNJDKPVHELE-UHFFFAOYSA-N
rxn:3:52876:31649:69550,CSC(CNC(=O)c1ncc(C2CC2CCn2cc(-c3cccn4cncc34)nn2)cc1C)C(C)(C)C,HRVBOUIBJUBCHY-UHFFFAOYSA-N
rxn:5:181285:229107:228792,CCc1cccc(-c2c(C)cncc2F)c1-c1ccc(SC)c(F)c1,BTGHCSOYXQEEJF-UHFFFAOYSA-N
rxn:5:194936:223464:228412,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(OC)c(F)cc1F,CKCIRQLORLXWGN-UHFFFAOYSA-N
rxn:5:198417:222416:227650,O=c1[nH]c2ccc(-c3cc4nccc(-c5cncc(-c6cncs6)c5)c4s3)cc2[nH]1,LQGCQTDABBSITF-UHFFFAOYSA-N
rxn:5:194936:223379:228913,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1ccnc(OC)c1F,PXQNOHHYUGDNBP-UHFFFAOYSA-N
rxn:5:198417:223397:227951,C[N+](C)(C)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CCN5)sc23)cc1,OLDFQWKMKXCAFX-UHFFFAOYSA-N
rxn:5:194936:223404:229042,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(C)c1F,ZSOJYHZZAARJGZ-UHFFFAOYSA-N
rxn:5:194936:229343:227669,C#Cc1ncc(-c2ccsn2)cc1-c1cc(C)c(F)c(OC)c1F,IEWYYNJIEDWAAP-UHFFFAOYSA-N
rxn:5:182507:228009:229107,Cc1cncc(F)c1-c1cccc(C)c1-c1ccc(C2CC2)c(F)c1,FGBWPWDJIIDPCT-UHFFFAOYSA-N
rxn:5:198631:228711:229338,Cc1cnc(C#N)c(-c2cc(-c3ccns3)c3oc(C)nc3c2)c1,JUCSORUJJVQVSG-UHFFFAOYSA-N
rxn:5:176760:228046:228419,CCOCc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,XUVVEYUGOCAMQU-UHFFFAOYSA-N
rxn:5:194936:223456:228778,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(OC)c1F,MBTAMGUKWWJRNR-UHFFFAOYSA-N
rxn:5:194947:228319:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(OC)c2OC)c(F)c1,LJTIAWKQZWBEND-UHFFFAOYSA-N
rxn:5:181285:228046:229009,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1cc(C2CC2)cs1,FJLZSSUSZZXHHD-UHFFFAOYSA-N
rxn:5:182646:228319:229050,COc1nccc(-c2ccc3occc3c2-c2cc3sccc3s2)c1OC,UNJYOZOVFWVSSJ-UHFFFAOYSA-N
rxn:5:194936:223413:228588,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1ccnc(C#CC)c1,FLXNZQLDFBHIML-UHFFFAOYSA-N
rxn:5:198417:223331:226026,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4cc(F)c5[nH]ccc5c4)sc23)cc1F,NIMPCMGWACUYRZ-UHFFFAOYSA-N
rxn:5:194936:223347:228999,C#Cc1cncc(-c2cc(-c3cccc4c3CNC4=O)cnc2C#C)c1,WHZPQYKGGYTXNT-UHFFFAOYSA-N
rxn:5:194936:229058:229204,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccsc1CC,BRSHPCKLOFAJLE-UHFFFAOYSA-N
rxn:5:198448:228628:223465,c1cc(-c2cc(-c3cc(C4CCC4)cs3)c3cnsc3c2)[nH]n1,XFLPQZUHNYZQJX-UHFFFAOYSA-N
rxn:5:178994:228319:228009,COCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,NQKUQHDTPSDOJO-UHFFFAOYSA-N
rxn:5:180883:229073:228792,C#Cc1cccc(-c2ccncc2OC)c1-c1ccc(SC)c(F)c1,BCBSCRIAFGUWDP-UHFFFAOYSA-N
rxn:5:180883:223414:228419,C#Cc1cccc(-c2ccnc3[nH]ccc23)c1-c1cc(F)c(SC)cc1F,SDKWMNYYPQXJAW-UHFFFAOYSA-N
rxn:5:181285:228319:228792,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)c(F)c1,UOIDMLATFCRYFV-UHFFFAOYSA-N
rxn:5:194936:229317:227667,C#Cc1ncc(-c2ccc(F)s2)cc1-c1c(F)ccc(C(C)=O)c1F,SKGNYEHAIGFMNJ-UHFFFAOYSA-N
rxn:5:180878:228430:226849,C#Cc1cccc(-c2ccnc(OC)c2C(F)(F)F)c1-c1c(F)cc(SC)cc1F,RUDORMOMXWRNTA-UHFFFAOYSA-N
rxn:5:191237:228419:228046,CSc1cc(F)c(-c2cc(SC#N)ccc2-c2ccnc3c2ccn3C)cc1F,DGQWRAVPUMZZOJ-UHFFFAOYSA-N
rxn:5:181072:228319:228824,COc1nccc(-c2cccc(SC)c2-c2c(F)cc(C)cc2F)c1OC,DWEBLTLCZNBINQ-UHFFFAOYSA-N
rxn:5:194936:223458:228732,C#Cc1ncc(-c2c[nH]nc2C)cc1-c1cccc(C#N)c1F,BZNVLDGGRSMGRO-UHFFFAOYSA-N
rxn:5:194936:228563:227780,C#Cc1ncc(-c2cc(CC(C)C)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,KXQBUBOFFGTWEY-UHFFFAOYSA-N
rxn:5:194936:223416:229109,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1ccc(C)nc1F,BNXUTEHPDVKTMW-UHFFFAOYSA-N
rxn:5:194949:229010:228046,CC(C)c1csc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c1,NAFODSSXZJFYMI-UHFFFAOYSA-N
rxn:5:180883:229290:228009,C#Cc1cccc(-c2ccsc2C)c1-c1ccc(C2CC2)c(F)c1,ZUSFFXWHOGBHBX-UHFFFAOYSA-N
rxn:5:180878:228403:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1ccc(F)c(OC)c1F,UACHOEGYDJTHEP-UHFFFAOYSA-N
rxn:5:194936:223315:229263,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1cnccc1F,AJVCCALXTZIUQM-UHFFFAOYSA-N
rxn:5:180878:229086:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C(C)=O)s1,IMKGNYYDUAPAEW-UHFFFAOYSA-N
rxn:5:194936:223216:229191,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1c(F)ccnc1F,UABYJQDZEJCHTB-UHFFFAOYSA-N
rxn:5:194936:223466:228812,C#Cc1ncc(-c2cn[nH]c2)cc1-c1c(F)cccc1SC,UYQUIBWEKCLWJZ-UHFFFAOYSA-N
rxn:5:194936:223315:229259,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1ccnc(F)c1,RZZNTRNZZFIBCP-UHFFFAOYSA-N
rxn:5:194936:229270:227759,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1c(F)cc(F)c(OC)c1F,KWPRHWLBOKLJJW-UHFFFAOYSA-N
rxn:5:180883:228319:228639,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C)c(F)c1C,CGEDUVXTFUDCKJ-UHFFFAOYSA-N
rxn:5:194936:223464:227772,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cncc(OC(F)(F)F)c1,BPKDGLKDSAEDGY-UHFFFAOYSA-N
rxn:5:194947:229273:228825,COc1ncsc1-c1cccc(C#N)c1-c1cc(F)c(C)cc1F,VEPIOCOWFDMZDZ-UHFFFAOYSA-N
rxn:5:194936:223379:228577,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cncc(C#CC)c1,AHCGYSICWPGIDB-UHFFFAOYSA-N
rxn:5:194948:228046:228419,CSc1cc(F)c(-c2cc(C#N)ccc2-c2ccnc3c2ccn3C)cc1F,OWQORYYZHPXPEH-UHFFFAOYSA-N
rxn:5:191236:228046:229037,Cc1ccc(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)cc1F,PFYNIQGGOWQSOA-UHFFFAOYSA-N
rxn:5:194947:228916:228825,COc1cnc(F)cc1-c1cccc(C#N)c1-c1cc(F)c(C)cc1F,YERJNPOHZLRPLA-UHFFFAOYSA-N
rxn:5:194936:223320:226854,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],SSXPHTBABCLSKD-UHFFFAOYSA-N
rxn:5:194936:223216:228473,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1cc([N+](=O)[O-])ccc1F,XLOHBUNBTNLGRR-UHFFFAOYSA-N
rxn:5:180883:228319:226895,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(C(F)(F)F)cc1F,OUZKYODZKLMXSJ-UHFFFAOYSA-N
rxn:5:194936:223413:229065,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1ccnc(C#N)c1,XZKLTGONIMTCSG-UHFFFAOYSA-N
rxn:5:181432:227999:228319,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(C(C)C)cc2F)c1OC,DAGGLQHRFYZVNS-UHFFFAOYSA-N
rxn:5:191236:228046:228430,CSc1cc(F)c(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,HGVPIFTXNSEXAS-UHFFFAOYSA-N
rxn:5:181285:229062:228791,CCc1cccc(-c2ccc(C#N)n2C)c1-c1ccc(SC)cc1F,XRUIZTZMYSYRAK-UHFFFAOYSA-N
rxn:5:178987:228009:228323,CCOc1cccc(-c2ccnc(OCC)c2F)c1-c1ccc(C2CC2)c(F)c1,VKPPMCJRRVLCAW-UHFFFAOYSA-N
rxn:5:194947:229100:228511,Cc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2)c1F,WXAIFLRLRKHEPV-UHFFFAOYSA-N
rxn:5:188515:228688:228419,CCCOc1nccc(-c2ccncc2OCC)c1-c1cc(F)c(SC)cc1F,AAIBOBJVQZCHOY-UHFFFAOYSA-N
rxn:5:194936:229058:228069,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccc(F)c2ccoc12,UAPHQZMSQGEXGN-UHFFFAOYSA-N
rxn:5:181432:228613:228319,CCc1ccc(-c2c(-c3ccnc(OC)c3OC)cccc2C2CC2)cc1F,NOICXOUAQPYRAU-UHFFFAOYSA-N
rxn:5:180883:229114:227100,C#Cc1cccc(-c2cc(C)ncc2F)c1-c1c(C)cc(C2CC2)cc1F,AOUZRWLKGACROK-UHFFFAOYSA-N
rxn:5:194936:228711:228207,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(C2CC2)cnc1F,PNMCAIBAULXJGZ-UHFFFAOYSA-N
rxn:5:194936:229315:228732,C#Cc1ncc(-c2ocnc2C)cc1-c1cccc(C#N)c1F,LIWVNFWITYXTBJ-UHFFFAOYSA-N
rxn:5:194936:223315:229294,C#Cc1ncc(-c2c(C)ccc3[nH]ncc23)cc1-c1coc(C)c1,DGBAEANTDCFHMH-UHFFFAOYSA-N
rxn:5:194936:223415:227193,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1ccc2ncccc2c1F,ARDCELLLLWPICZ-UHFFFAOYSA-N
rxn:5:194936:228711:229226,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1ccc(C#N)s1,PDEYNNZYWLQXJM-UHFFFAOYSA-N
rxn:5:178993:228319:228613,CCOc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(CC)c(F)c1,OOUAXCPKLNRXEC-UHFFFAOYSA-N
rxn:5:181279:228613:228319,CCc1ccc(-c2c(CC)cccc2-c2ccnc(OC)c2OC)cc1F,UJKHNDOJQKFATN-UHFFFAOYSA-N
rxn:5:194936:223415:227647,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1ccnc(-c2cscn2)c1,VGJWOWVXSNSNNE-UHFFFAOYSA-N
rxn:5:182843:229205:227780,CCc1csc(-c2cc3c(c(-c4c(F)ccc([N+](=O)[O-])c4F)c2)CCC3=O)c1,RXIGNOYLABHREY-UHFFFAOYSA-N
rxn:5:194936:228110:229334,C#Cc1ncc(-c2cc(C#N)ncc2CC)cc1-c1cnoc1,INWFJRPECHIXJU-UHFFFAOYSA-N
rxn:5:194936:227134:229177,C#Cc1ncc(-c2cccc(-c3ccoc3)c2)cc1-c1c(F)cncc1F,HMISFDXCUGIEMW-UHFFFAOYSA-N
rxn:5:194936:223468:227283,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C#N)nc(C2CC2)c1,HSRCRNLPINOCPV-UHFFFAOYSA-N
rxn:5:194936:229312:228732,C#Cc1ncc(-c2conc2C)cc1-c1cccc(C#N)c1F,UINXMZBQACLJEW-UHFFFAOYSA-N
rxn:5:180878:227832:229177,C#Cc1cccc(-c2c(F)cncc2F)c1-c1ccc(C2CC2)cc1C,ORBLNNRCUIEFEC-UHFFFAOYSA-N
rxn:5:181432:228825:229224,CCn1nccc1-c1cccc(C2CC2)c1-c1cc(F)c(C)cc1F,QBBWVEOKEFUIMZ-UHFFFAOYSA-N
rxn:5:194936:223402:228375,C#Cc1ncc(-c2ccc3[nH]ncc3c2)cc1-c1c(F)ccc(C#N)c1F,SUZPIGXYJXBZRO-UHFFFAOYSA-N
rxn:5:194949:228613:229100,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1F,ODLLJFCZCFUQTB-UHFFFAOYSA-N
rxn:5:194936:229281:228132,C#Cc1ncc(-c2cnc(F)cn2)cc1-c1cccc(CC#N)c1F,ZMOMPZOKVDHVKG-UHFFFAOYSA-N
rxn:5:180878:227999:228888,C#Cc1cccc(-c2cc(C#N)ncc2F)c1-c1ccc(C(C)C)cc1F,BRUHLYPLJJMAJJ-UHFFFAOYSA-N
rxn:5:198417:222416:227951,C[N+](C)(C)c1ccc(-c2ccnc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)sc23)cc1,QMVNMSYWTIKRNH-UHFFFAOYSA-O
rxn:5:181432:228792:228319,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(SC)c(F)c2)c1OC,IOELLAXYSQPJSX-UHFFFAOYSA-N
rxn:5:181285:228040:228009,CCc1cccc(-c2ccnc3ccncc23)c1-c1ccc(C2CC2)c(F)c1,VGEYTSCVGPDHAC-UHFFFAOYSA-N
rxn:5:194936:223321:228243,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1cccc(C(C)=O)c1F,ZLODWSLLGUQFMU-UHFFFAOYSA-N
rxn:5:182646:228046:228419,CSc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)ccc3occc23)cc1F,HHXXJZKYPKVAKU-UHFFFAOYSA-N
rxn:5:198240:228046:228419,CSc1cc(F)c(-c2c(C)ccnc2-c2ccnc3c2ccn3C)cc1F,ZCALUQIPGDSVQP-UHFFFAOYSA-N
rxn:5:191236:228046:228825,Cc1cc(F)c(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)cc1F,SIFYGUUFJCRDIG-UHFFFAOYSA-N
rxn:5:180883:228888:228009,C#Cc1cccc(-c2cc(C#N)ncc2F)c1-c1ccc(C2CC2)c(F)c1,ZLYZKIVXBFMSCL-UHFFFAOYSA-N
rxn:5:181432:229009:228046,Cn1ccc2c(-c3cccc(C4CC4)c3-c3cc(C4CC4)cs3)ccnc21,XYSCBGXHLJXSSY-UHFFFAOYSA-N
rxn:5:181432:229234:228046,CSc1ccc(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)s1,YZKIRYYMGGQVSG-UHFFFAOYSA-N
rxn:5:182656:228046:228419,CSc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)ccc3ccoc23)cc1F,UAEIKUAMSFVCFC-UHFFFAOYSA-N
rxn:5:194947:228913:227100,COc1nccc(-c2cccc(C#N)c2-c2c(C)cc(C3CC3)cc2F)c1F,XHBZOFBEKCFMJE-UHFFFAOYSA-N
rxn:5:181432:229237:228046,CSc1cc(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)cs1,YFQPPBHMZFJJQJ-UHFFFAOYSA-N
rxn:5:194936:223414:228577,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cncc(C#CC)c1,HVGNCTHGYGFADZ-UHFFFAOYSA-N
rxn:5:194936:223447:228999,C#Cc1cncc(-c2cc(-c3cc(C)[nH]c(=O)c3)cnc2C#C)c1,JAEUZRVSQQSSRE-UHFFFAOYSA-N
rxn:5:194947:229071:228825,COc1cc(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)ccn1,FFJRBSVBRDKJFO-UHFFFAOYSA-N
rxn:5:181432:228429:228046,CSc1ccc(F)c(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)c1F,PGWQEJSEBBYHGE-UHFFFAOYSA-N
rxn:5:198417:229084:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4scnc4C(C)C)sc23)s1,ASPUNFHVPJCRRZ-UHFFFAOYSA-N
rxn:5:194947:228914:227100,COc1c(-c2cccc(C#N)c2-c2c(C)cc(C3CC3)cc2F)ccnc1F,ZSOFOLSQQYFPAL-UHFFFAOYSA-N
rxn:5:194947:228335:227100,COc1ccnc(OC)c1-c1cccc(C#N)c1-c1c(C)cc(C2CC2)cc1F,OQPILXYPXRUVIM-UHFFFAOYSA-N
rxn:5:198417:223341:223312,O=C1Cc2cc(-c3cc4nccc(-c5ccc(C6CNC6)cc5)c4s3)ccc2N1,RIXUKHHIHIBCAC-UHFFFAOYSA-N
rxn:5:198417:229287:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4sccc4C)sc23)s1,AMQYMEJLHCLAPG-UHFFFAOYSA-N
rxn:5:194936:223413:228250,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1ccc(-c2ccco2)s1,FUOJDORMXIJPFP-UHFFFAOYSA-N
rxn:5:180883:228040:228009,C#Cc1cccc(-c2ccnc3ccncc23)c1-c1ccc(C2CC2)c(F)c1,UIBZTXJJCAWEAN-UHFFFAOYSA-N
rxn:5:194949:228419:223426,CSc1cc(F)c(-c2c(C#N)cccc2-c2cccc(/C=N/O)c2)cc1F,OCIBWHSYXIEDPR-BRJLIKDPSA-N
rxn:5:180883:229209:228792,C#Cc1cccc(-c2ccncc2C)c1-c1ccc(SC)c(F)c1,HVZFUTXLTMXDGN-UHFFFAOYSA-N
rxn:5:194936:228858:228475,C#Cc1ncc(-c2ccc3nonc3c2)cc1-c1cccc([N+](=O)[O-])c1F,SIEKIECOHCFTMI-UHFFFAOYSA-N
rxn:5:194936:223410:228833,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1c(F)ccc(C)c1F,FXBMTXRXGYXVHO-UHFFFAOYSA-N
rxn:5:194936:223319:229332,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1ccoc1,IGHDLZJPAQJARZ-UHFFFAOYSA-N
rxn:5:194936:223410:229235,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1sccc1OC,VYEBUIXZQOSKRK-UHFFFAOYSA-N
rxn:5:180883:228041:228419,C#Cc1cccc(-c2ccnc3cnccc23)c1-c1cc(F)c(SC)cc1F,DUVWSLWUEHPYGO-UHFFFAOYSA-N
rxn:5:194936:223375:228980,C#Cc1cccc(-c2cc(-c3cc(F)cc4[nH]ncc34)cnc2C#C)c1,UXBPCDHRVJGWQS-UHFFFAOYSA-N
rxn:5:194936:223419:227795,C#Cc1ncc(-c2cc3ccncc3[nH]2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,OJSLCXUOKZAKBA-UHFFFAOYSA-N
rxn:5:194949:228805:228319,COc1nccc(-c2cccc(C#N)c2-c2cccc(SC)c2F)c1OC,VGXNKPWAUZQZFT-UHFFFAOYSA-N
rxn:5:191341:229209:228419,CSc1cc(F)c(-c2c(CC#N)cccc2-c2ccncc2C)cc1F,RVRDYZIIZWTICK-UHFFFAOYSA-N
rxn:5:194936:223335:228040,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1ccnc2ccncc12,GDKYZRLQTYRBOP-UHFFFAOYSA-N
rxn:5:194936:223411:228883,C#Cc1ncc(-c2cc3cccnc3[nH]2)cc1-c1cc(C#N)cnc1F,PDAIRJRIBHSIDQ-UHFFFAOYSA-N
rxn:5:194936:229072:223373,C#Cc1ncc(-c2cncc(SC)c2)cc1-c1c(F)ccc2[nH]ncc12,ROSWEACCDZPNDZ-UHFFFAOYSA-N
rxn:5:194936:223468:226434,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)cc(-n2cccc2)c1,NWXJMSICTGEVNF-UHFFFAOYSA-N
rxn:5:194936:228995:223466,C#Cc1ncc(-c2cncc(CC)c2)cc1-c1cn[nH]c1,YYYPDROHWOENAW-UHFFFAOYSA-N
rxn:5:194947:226849:229031,COc1nccc(-c2cccc(C#N)c2-c2ccc(C)cc2F)c1C(F)(F)F,VUEXPDCTDAOVQD-UHFFFAOYSA-N
rxn:5:194936:228570:229332,C#Cc1ncc(-c2cncc(C3CC3)c2)cc1-c1ccoc1,UIBSHUQQAMMJEH-UHFFFAOYSA-N
rxn:5:180878:226922:229177,C#Cc1cccc(-c2c(F)cncc2F)c1-c1c(C)cc(C2CC2)cc1C,HBLKZFMNDUKQHP-UHFFFAOYSA-N
rxn:5:194936:229270:228768,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cc(CC)ncc1F,DDIPULVCQNCAHU-UHFFFAOYSA-N
rxn:5:194936:223300:223335,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1c(F)ccc2[nH]ccc12,WKJVEZTXLRTROZ-UHFFFAOYSA-N
rxn:5:194936:223464:225662,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cnc(F)c(-c2ccccc2)c1,BMQVQKHDCCWYAP-UHFFFAOYSA-N
rxn:5:194936:223300:223373,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1c(F)ccc2[nH]ncc12,KSABCNJYFOSBQH-UHFFFAOYSA-N
rxn:5:194936:228577:229183,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1cc(F)ncc1F,MLQZHFHYDCIAMR-UHFFFAOYSA-N
rxn:5:194936:223348:229137,C#Cc1ncc(-c2ccc3c(c2)C(=O)NC3)cc1-c1c(F)cccc1F,ZGJMSNQGLBAADP-UHFFFAOYSA-N
rxn:5:194936:228575:227667,C#Cc1ncc(-c2ccc(C#N)c(C)c2)cc1-c1c(F)ccc(C(C)=O)c1F,JGMIJXAKSTUCMP-UHFFFAOYSA-N
rxn:5:194936:223300:229137,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1c(F)cccc1F,FIZBPWLJXIWZRO-UHFFFAOYSA-N
rxn:5:194936:223300:227780,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,MDDGMKYEMGTEAM-UHFFFAOYSA-N
rxn:5:194936:223404:228533,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2occc2c1,SGAZGVNUUWATMQ-UHFFFAOYSA-N
rxn:5:194936:223404:228672,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2cnoc2c1,QKDSPZKIYQDSOG-UHFFFAOYSA-N
rxn:5:194936:223300:228375,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1c(F)ccc(C#N)c1F,KLBAYCMUETYOMK-UHFFFAOYSA-N
rxn:5:194936:223404:228929,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(C(F)F)c1,KQWYXQIAURSKSB-UHFFFAOYSA-N
rxn:5:194936:223404:229332,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccoc1,HHDZQWASZSWSAW-UHFFFAOYSA-N
rxn:5:194947:228046:227999,CC(C)c1ccc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(F)c1,ZRKSBXCFDYWUOL-UHFFFAOYSA-N
rxn:5:194936:223300:228603,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1cccc(C(C)=O)c1,BLBUAMPXBZBPLZ-UHFFFAOYSA-N
rxn:5:194936:228577:228883,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1cc(C#N)cnc1F,QMCZDZNRMRNSCM-UHFFFAOYSA-N
rxn:5:181068:228319:227999,COc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C(C)C)cc1F,UYNCTAIXQNDCSO-UHFFFAOYSA-N
rxn:5:198248:228319:227999,COc1nccc(-c2ccnc(C)c2-c2ccc(C(C)C)cc2F)c1OC,ASQFXUXDTSPOHU-UHFFFAOYSA-N
rxn:5:194936:223468:227682,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C#N)cc([N+](=O)[O-])c1,RYDCNWCFKNWUGS-UHFFFAOYSA-N
rxn:5:194936:223461:227428,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1cncc(-c2ccco2)c1,MWJHJQSHFULYSW-UHFFFAOYSA-N
rxn:5:194947:229273:228419,COc1ncsc1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,PFVBTSILDPWOGD-UHFFFAOYSA-N
rxn:5:198417:229337:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4cnco4)sc23)s1,LNJOTXNAQVYHKV-UHFFFAOYSA-N
rxn:5:194947:228913:228825,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(C)cc2F)c1F,NWUXQFAHIUPFDV-UHFFFAOYSA-N
rxn:5:194947:229110:228009,Cc1c(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)ccnc1F,HFJMIUPEYHXNAV-UHFFFAOYSA-N
rxn:5:194936:223456:227396,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccnc(-c2cccs2)c1,KKECTKDUIXJJDS-UHFFFAOYSA-N
rxn:5:198417:229010:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4cc(C(C)C)cs4)sc23)s1,QJRLYHPGKWMTEI-UHFFFAOYSA-N
rxn:5:180878:228420:229209,C#Cc1cccc(-c2ccncc2C)c1-c1cc(F)c(SC)c(F)c1,ZPTOJFRBWZQFFM-UHFFFAOYSA-N
rxn:5:198280:227780:228563,Cc1ncc(-c2cc(CC(C)C)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,WHIXTDOTNRRBBC-UHFFFAOYSA-N
rxn:5:194947:229073:228429,COc1cnccc1-c1cccc(C#N)c1-c1c(F)ccc(SC)c1F,FCKPQVVKZFVOEG-UHFFFAOYSA-N
rxn:5:191236:228046:228437,Cn1ccc2c(-c3cccc(SC#N)c3-c3ccc(C(F)F)cc3F)ccnc21,RAWNQNRVDXYFMP-UHFFFAOYSA-N
rxn:5:181072:228046:227980,CSc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)cc1F,HKDAMTPMIFIOHD-UHFFFAOYSA-N
rxn:5:180883:227969:228419,C#Cc1cccc(-c2ccnc(C)c2C2CC2)c1-c1cc(F)c(SC)cc1F,YLGQJQZBEDFXLL-UHFFFAOYSA-N
rxn:5:180883:229177:228420,C#Cc1cccc(-c2c(F)cncc2F)c1-c1cc(F)c(SC)c(F)c1,OACPKZGRNCTCBD-UHFFFAOYSA-N
rxn:5:194936:223468:228114,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(C#N)c(OC)c1,QDUIKBVWGUTBHU-UHFFFAOYSA-N
rxn:5:181432:228009:228913,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(C3CC3)c(F)c2)c1F,BSMVSWSBAKSTEQ-UHFFFAOYSA-N
rxn:5:194936:223463:228406,C#Cc1ncc(-c2ccc[nH]2)cc1-c1c(F)ccc(OC)c1F,XPEFKZYYVJFDTP-UHFFFAOYSA-N
rxn:5:194936:223465:226041,C#Cc1ncc(-c2ccn[nH]2)cc1-c1c([N+](=O)[O-])cccc1C(F)(F)F,HMAHXMWGOLUJJT-UHFFFAOYSA-N
rxn:5:180883:229037:229107,C#Cc1cccc(-c2ccc(C)c(F)c2)c1-c1c(C)cncc1F,SQZHVHFIPUSQNY-UHFFFAOYSA-N
rxn:5:194936:229082:227780,C#Cc1ncc(-c2cc(N(C)C)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ATTVAEVYAAYQJJ-UHFFFAOYSA-N
rxn:5:198417:228354:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccc(-n5ccnc5)s4)sc23)s1,CMYRTCWSJOSZRI-UHFFFAOYSA-N
rxn:5:194936:223373:228537,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1cccc2occc12,BDIWWVVEXMFKOG-UHFFFAOYSA-N
rxn:5:180883:229110:228419,C#Cc1cccc(-c2ccnc(F)c2C)c1-c1cc(F)c(SC)cc1F,DUDDZOUZDAXZGE-UHFFFAOYSA-N
rxn:5:194947:228833:227980,Cc1ccc(F)c(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2F)c1F,PZRZMVABUJGUSV-UHFFFAOYSA-N
rxn:5:194936:228035:229191,C#Cc1ncc(-c2cn(C)c3ncccc23)cc1-c1c(F)ccnc1F,CNXMNEUTJYWFBS-UHFFFAOYSA-N
rxn:5:194936:228508:227780,C#Cc1ncc(-c2cccc(C(C)C)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,PHXJRLKXGJJGQF-UHFFFAOYSA-N
rxn:5:194947:228040:227980,N#Cc1cccc(-c2ccnc3ccncc23)c1-c1ccc(C2CC2)cc1F,YWIDDFIJEWJHAB-UHFFFAOYSA-N
rxn:5:180883:226680:228419,C#Cc1cccc(-c2cc(-n3cccc3)ncc2F)c1-c1cc(F)c(SC)cc1F,BBXYGBGHWWJQKL-UHFFFAOYSA-N
rxn:5:194936:229270:228243,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cccc(C(C)=O)c1F,NAMIGOOEXHUMCY-UHFFFAOYSA-N
rxn:5:198420:227030:227100,Cc1cc(C2CC2)cc(F)c1-c1c(-c2ccc(C#N)cc2C2CC2)cnc2ccsc12,DSRWWYTUOZNFLM-UHFFFAOYSA-N
rxn:5:180883:228319:227828,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cccc(C2CC2)c1C,QPZAYMCDDBIQTF-UHFFFAOYSA-N
rxn:5:194947:228688:227980,CCOc1cnccc1-c1cccc(C#N)c1-c1ccc(C2CC2)cc1F,FXOHGEPWFCFAFS-UHFFFAOYSA-N
rxn:5:194936:227284:229340,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1ncco1,DFTXHKKTYRSLEG-UHFFFAOYSA-N
rxn:5:194936:223468:228932,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)nc(OC)c1,PJNYLXOFOGKQGR-UHFFFAOYSA-N
rxn:5:194947:228315:228419,CCOc1cc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)c(F)cn1,XWHINXYTMSQBSL-UHFFFAOYSA-N
rxn:5:194936:223244:229255,C#Cc1ncc(-c2cc3cn[nH]c3cc2OC)cc1-c1ccncc1F,LLVBFICPLRTTIY-UHFFFAOYSA-N
rxn:5:194936:223373:229107,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1c(C)cncc1F,RFBGKVQXZNHRTH-UHFFFAOYSA-N
rxn:5:194936:223463:227645,C#Cc1ncc(-c2ccc[nH]2)cc1-c1ccc(-c2ccncn2)s1,XLQLWQWZIBTSFW-UHFFFAOYSA-N
rxn:5:194936:229205:228999,C#Cc1cncc(-c2cc(-c3cc(CC)cs3)cnc2C#C)c1,TUSNDQPYSILWPN-UHFFFAOYSA-N
rxn:5:194936:223464:226938,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc2c(C)nccc2c1,XYANXKBVWSHRSI-UHFFFAOYSA-N
rxn:5:194936:228981:229177,C#Cc1ncc(-c2cccc(CC)c2)cc1-c1c(F)cncc1F,DBFYKONDNJLGJQ-UHFFFAOYSA-N
rxn:5:194936:223379:227429,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cncc(-c2cccs2)c1,UQGWMOBVLMBRPX-UHFFFAOYSA-N
rxn:5:194936:229342:226326,C#Cc1ncc(-c2cnsc2)cc1-c1cccc(C2(C#N)CC2)c1F,YNFQHEBRIOLWLW-UHFFFAOYSA-N
rxn:5:194936:229338:227283,C#Cc1ncc(-c2ccns2)cc1-c1cc(C#N)nc(C2CC2)c1,ATORRXRTCWRIJA-UHFFFAOYSA-N
rxn:5:198417:229205:223287,CCc1csc(-c2cc3nccc(-c4ccc(S(=O)(=O)NC)cc4)c3s2)c1,HGWAUIIGGKEUIG-UHFFFAOYSA-N
rxn:5:194936:223414:227653,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cncc(-c2cscn2)c1,LHKBPDXLWKMRQJ-UHFFFAOYSA-N
rxn:5:194936:229009:223459,C#Cc1ncc(-c2cc(C3CC3)cs2)cc1-c1[nH]ncc1C,XSPBEEYDFZGBDW-UHFFFAOYSA-N
rxn:5:194936:222416:228250,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1ccc(-c2ccco2)s1,FWGOZRWXVFKLGP-UHFFFAOYSA-N
rxn:5:180878:228430:229224,C#Cc1cccc(-c2ccnn2CC)c1-c1c(F)cc(SC)cc1F,GWDQQTRHUZEXFW-UHFFFAOYSA-N
rxn:5:198417:228877:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccnn4C4CC4F)sc23)s1,ZCUJGPGIDOXHOB-UHFFFAOYSA-N
rxn:5:194936:223304:223295,C#Cc1ncc(-c2ccc3[nH]c(C)cc3c2)cc1-c1cncc(NS(C)(=O)=O)c1,GRTFNCQBNJRFAA-UHFFFAOYSA-N
rxn:5:191768:228711:229338,COc1c(-c2ccns2)cc(-c2cc(C)cnc2C#N)cc1[N+](=O)[O-],DTSZXBLRDSOEDO-UHFFFAOYSA-N
rxn:5:179174:228046:228009,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)c(F)c1,JLNBWKKKSVXMLJ-NTCAYCPXSA-N
rxn:5:194936:223466:227682,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(C#N)cc([N+](=O)[O-])c1,PZLWNSONPHCPJX-UHFFFAOYSA-N
rxn:5:194936:229058:228447,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cccc(C(F)F)c1F,OMJVIDCEWKXNLE-UHFFFAOYSA-N
rxn:5:181432:228791:229100,CSc1ccc(-c2c(-c3ccnc(C)c3F)cccc2C2CC2)c(F)c1,RZRAYMQASWZQTN-UHFFFAOYSA-N
rxn:5:191336:228711:229331,Cc1cnc(C#N)c(-c2cc(CC#N)cc(-c3cccs3)c2)c1,ZZTZGYGRSABRLE-UHFFFAOYSA-N
rxn:5:194936:228354:228475,C#Cc1ncc(-c2ccc(-n3ccnc3)s2)cc1-c1cccc([N+](=O)[O-])c1F,DOJDVVKULJLBHG-UHFFFAOYSA-N
rxn:5:182507:228613:228046,CCc1ccc(-c2c(C)cccc2-c2ccnc3c2ccn3C)cc1F,WCJNCHGYOSLRBH-UHFFFAOYSA-N
rxn:5:194936:229163:228732,C#Cc1ncc(-c2cnnc(OC)c2)cc1-c1cccc(C#N)c1F,RQLIQJMVKDSRGG-UHFFFAOYSA-N
rxn:5:194936:223214:228475,C#Cc1ncc(-c2ccc3c(c2)CCNC3=O)cc1-c1cccc([N+](=O)[O-])c1F,LFBLZSSYSLDANP-UHFFFAOYSA-N
rxn:5:194936:229346:227028,C#Cc1ncc(-c2cnon2)cc1-c1cccc(C2(C#N)CC2)c1,CPGOPMZVBRBCDS-UHFFFAOYSA-N
rxn:5:180878:229031:229073,C#Cc1cccc(-c2ccncc2OC)c1-c1ccc(C)cc1F,XUNZLQKMHYKWPB-UHFFFAOYSA-N
rxn:5:194936:223410:227546,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cccc(C(=O)OC)c1F,AMJZLGGGPAMXQJ-UHFFFAOYSA-N
rxn:5:198417:223405:223191,CNS(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5[nH]cnc5c4)sc23)cc1F,VENBWKPQXMJEOC-UHFFFAOYSA-N
rxn:5:194936:229297:228475,C#Cc1ncc(-c2cncnc2)cc1-c1cccc([N+](=O)[O-])c1F,WJIBAIWWAQMAFH-UHFFFAOYSA-N
rxn:5:178987:228009:228319,CCOc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,RSIWLSYTNLJDIS-UHFFFAOYSA-N
rxn:5:181432:228825:229100,Cc1cc(F)c(-c2c(-c3ccnc(C)c3F)cccc2C2CC2)cc1F,MFKSXUUFVRRJQL-UHFFFAOYSA-N
rxn:5:195638:228711:229337,Cc1cnc(C#N)c(-c2cc(C)c([N+](=O)[O-])c(-c3cnco3)c2)c1,CCNPASNOWHUFIR-UHFFFAOYSA-N
rxn:5:182654:228046:228419,CSc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)ccc3ccsc23)cc1F,RLDJNSKQARCYIG-UHFFFAOYSA-N
rxn:5:181432:229050:228046,Cn1ccc2c(-c3cccc(C4CC4)c3-c3cc4sccc4s3)ccnc21,XWQHSSODXBTFBU-UHFFFAOYSA-N
rxn:5:180883:229228:228009,C#Cc1cccc(-c2ccsc2C#N)c1-c1ccc(C2CC2)c(F)c1,TWLYHTNGTWARGK-UHFFFAOYSA-N
rxn:5:180883:228040:228824,C#Cc1cccc(-c2ccnc3ccncc23)c1-c1c(F)cc(C)cc1F,KAFMOOGDSJBPHR-UHFFFAOYSA-N
rxn:5:194947:228930:227100,CSc1c(-c2cccc(C#N)c2-c2c(C)cc(C3CC3)cc2F)ccnc1F,BBXHSHCCANASKE-UHFFFAOYSA-N
rxn:5:191236:228046:228434,Cn1ccc2c(-c3cccc(SC#N)c3-c3ccc(C(F)F)c(F)c3)ccnc21,QNNPQAJAOYBDLH-UHFFFAOYSA-N
rxn:5:191236:228046:228829,Cc1c(F)cc(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)cc1F,NXVVJYOWCYHGNC-UHFFFAOYSA-N
rxn:5:194936:227650:227780,C#Cc1ncc(-c2cncc(-c3cncs3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,YPPZOILQDJHGBP-UHFFFAOYSA-N
rxn:5:194936:229065:228375,C#Cc1ncc(-c2ccnc(C#N)c2)cc1-c1c(F)ccc(C#N)c1F,XBVGFPFCKGOKKU-UHFFFAOYSA-N
rxn:5:191341:228319:228419,COc1nccc(-c2cccc(CC#N)c2-c2cc(F)c(SC)cc2F)c1OC,SGTLAXGIJGMOLF-UHFFFAOYSA-N
rxn:5:180883:228319:227752,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C(F)(F)F)cc1F,HEYLXQMJDPHSPH-UHFFFAOYSA-N
rxn:5:194936:223464:225871,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(N2C(=O)C=CC2=O)c1,UMDYIFBBJKZGDU-UHFFFAOYSA-N
rxn:5:180883:229165:228009,C#Cc1cccc(-c2ccnc(OC)n2)c1-c1ccc(C2CC2)c(F)c1,ZGOJMCJXIOBJST-UHFFFAOYSA-N
rxn:5:180883:228319:228539,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc2ccsc2c1,VSFINJBRZCKVIP-UHFFFAOYSA-N
rxn:5:180883:228920:228009,C#Cc1cccc(-c2ccnc(SC)c2F)c1-c1ccc(C2CC2)c(F)c1,GDJHHBUTRFAAPU-UHFFFAOYSA-N
rxn:5:194947:228043:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2cccc3ncn(C)c23)cc1F,SSJPOCLEFYMAJD-UHFFFAOYSA-N
rxn:5:194936:223335:229100,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1ccnc(C)c1F,SKVLJSLFOGAOPL-UHFFFAOYSA-N
rxn:5:194936:223469:228995,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cncc(CC)c1,OQALUADGKJWQFW-UHFFFAOYSA-N
rxn:5:194936:223463:227425,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(-c2cncs2)c1,VSKAUKSYOOKTTJ-UHFFFAOYSA-N
rxn:5:194936:223404:228716,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cnc(C#N)c(C)c1,CATVZBUPFKHTKM-UHFFFAOYSA-N
rxn:5:180878:229107:228825,C#Cc1cccc(-c2cc(F)c(C)cc2F)c1-c1c(C)cncc1F,LETIRMSZNJYRGP-UHFFFAOYSA-N
rxn:5:181279:228009:229100,CCc1cccc(-c2ccnc(C)c2F)c1-c1ccc(C2CC2)c(F)c1,UMTSSCNWMLBEIG-UHFFFAOYSA-N
rxn:5:194949:228646:229177,Cc1cc(-c2c(C#N)cccc2-c2c(F)cncc2F)cc(F)c1C,SSRLANDZDNGOIF-UHFFFAOYSA-N
rxn:5:180876:228711:229336,C#Cc1ccc(-c2cc(C)cnc2C#N)cc1-c1cncs1,DIXAFHSBYKSVQP-UHFFFAOYSA-N
rxn:5:194936:223408:227780,C#Cc1ncc(-c2cccc3cn[nH]c23)cc1-c1c(F)ccc([N+](=O)[O-])c1F,APNZMKFWAXFALF-UHFFFAOYSA-N
rxn:5:194936:228312:229252,C#Cc1ncc(-c2cc(C#N)ncc2OC)cc1-c1cccnc1F,VZYWMCQTGLNGBF-UHFFFAOYSA-N
rxn:5:194936:223409:227650,C#Cc1ncc(-c2cnc3[nH]ccc3c2)cc1-c1cncc(-c2cncs2)c1,IWUNOKBBCJPMGK-UHFFFAOYSA-N
rxn:5:195460:228711:229336,Cc1cnc(C#N)c(-c2cc(C)c(C#N)c(-c3cncs3)c2)c1,FNWZNYSJGUEQDA-UHFFFAOYSA-N
rxn:5:181072:228046:227999,CSc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C(C)C)cc1F,PVMHYEHZQRGVBC-UHFFFAOYSA-N
rxn:5:179174:228913:228009,CO/C=C/c1cccc(-c2ccnc(OC)c2F)c1-c1ccc(C2CC2)c(F)c1,KAEHLBOHCDIVSE-ACCUITESSA-N
rxn:5:194947:228913:228420,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(SC)c(F)c2)c1F,GALFGOCUDBQIOF-UHFFFAOYSA-N
rxn:5:194936:223251:228999,C#Cc1cncc(-c2cc(-c3ccc4c(c3)OCC(=O)N4)cnc2C#C)c1,FVQDQVGIHQQMSB-UHFFFAOYSA-N
rxn:5:194936:223469:228512,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc(C#CC)c1,AJGOEHONWIUHFB-UHFFFAOYSA-N
rxn:5:194949:227980:229001,CCc1cnccc1-c1cccc(C#N)c1-c1ccc(C2CC2)cc1F,BCFLLBCBOUITQN-UHFFFAOYSA-N
rxn:5:194936:223335:227650,C#Cc1ncc(-c2c(F)ccc3[nH]ccc23)cc1-c1cncc(-c2cncs2)c1,GKKWVXZVPWFBHQ-UHFFFAOYSA-N
rxn:5:194936:229336:228272,C#Cc1ncc(-c2cncs2)cc1-c1ccc(C)c(OC)c1F,IYTKVOAYDRBQAY-UHFFFAOYSA-N
rxn:5:194936:229058:228908,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cc(OC)ncc1F,JJHHGNTTYVFVAC-UHFFFAOYSA-N
rxn:5:181279:228613:229255,CCc1ccc(-c2c(CC)cccc2-c2ccncc2F)cc1F,LKUXKFFBMMZNOR-UHFFFAOYSA-N
rxn:5:194936:223379:228888,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cc(C#N)ncc1F,QCEPGRQLTTUITM-UHFFFAOYSA-N
rxn:5:194936:223464:228407,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(OC)ccc(F)c1F,CCVDFTZNYIHZQG-UHFFFAOYSA-N
rxn:5:194936:223404:227406,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(-c2ccoc2)c1,DRIXJLOHOUIOLN-UHFFFAOYSA-N
rxn:5:194936:223468:227769,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc([N+](=O)[O-])cnc1OC,SOLWJCLSCXLXRO-UHFFFAOYSA-N
rxn:5:194936:223404:228983,C#Cc1ccccc1-c1cc(-c2cccc3[nH]ncc23)cnc1C#C,MYXDEZDNJACCFM-UHFFFAOYSA-N
rxn:5:194936:229283:229137,C#Cc1ncc(-c2ccncc2)cc1-c1c(F)cccc1F,GPMOVQWZYMUTEU-UHFFFAOYSA-N
rxn:5:194936:223320:228916,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(F)ncc1OC,ZEZJIRASKYWEKD-UHFFFAOYSA-N
rxn:5:194936:223341:228753,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cccc(F)c1C#N,CVXSUHYWCDFESX-UHFFFAOYSA-N
rxn:5:194936:223464:225481,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(-c2ccccc2)c1F,WDBDYOBWTXDHLB-UHFFFAOYSA-N
rxn:5:194936:223461:228478,C#Cc1ncc(-c2cn[nH]c2C)cc1-c1cncc(C(F)(F)F)c1,FLTVQCNBQBXDRL-UHFFFAOYSA-N
rxn:5:194936:223320:229188,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccnc(F)c1F,HQHMSQNCMZPAHB-UHFFFAOYSA-N
rxn:5:194936:223341:229218,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cccc(F)c1,ILVODDXKEVYTGP-UHFFFAOYSA-N
rxn:5:194936:229334:228377,C#Cc1ncc(-c2cnoc2)cc1-c1cc(C)cc([N+](=O)[O-])c1,BZOJDEIMEPTAEB-UHFFFAOYSA-N
rxn:5:194936:223461:228999,C#Cc1cncc(-c2cc(-c3cn[nH]c3C)cnc2C#C)c1,GJPVZKASMNKUMD-UHFFFAOYSA-N
rxn:5:194936:228572:227667,C#Cc1ncc(-c2ccc(C)c(C#N)c2)cc1-c1c(F)ccc(C(C)=O)c1F,VSXCZTCOGRARGN-UHFFFAOYSA-N
rxn:5:194936:223300:228247,C#Cc1ncc(-c2ccc3[nH]cc(C)c3c2)cc1-c1cc(C(C)=O)ccc1F,OAMURQHMQFVFLK-UHFFFAOYSA-N
rxn:5:194936:223320:223446,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccnc(C)c1,UNDAJWLFQXEDCD-UHFFFAOYSA-N
rxn:5:194936:223341:229134,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1cc(F)ccc1F,XCLUJDRSWAOFLL-UHFFFAOYSA-N
rxn:5:194936:223320:228883,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1cc(C#N)cnc1F,DBFGKOBWUDHRBB-UHFFFAOYSA-N
rxn:5:194936:223404:229065,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(C#N)c1,KOFPXBMFCDUQJW-UHFFFAOYSA-N
rxn:5:180883:228033:228825,C#Cc1cccc(-c2ccc3ncn(C)c3c2)c1-c1cc(F)c(C)cc1F,BFUHJLDGNRFCRJ-UHFFFAOYSA-N
rxn:5:194947:228319:228777,COc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2OC)c(F)c1,SDKAOJFHYCFURI-UHFFFAOYSA-N
rxn:5:180883:223423:228825,C#Cc1cccc(-c2cccc(C=NO)c2)c1-c1cc(F)c(C)cc1F,WDFLNNWCSJVEIZ-UHFFFAOYSA-N
rxn:5:180883:228319:228005,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(C)c(SC)cc1C,YQFNSSGWUHUJKD-UHFFFAOYSA-N
rxn:5:195323:228319:227100,COc1nccc(-c2ccnc(OC)c2-c2c(C)cc(C3CC3)cc2F)c1OC,DTUCQCNMXNDOBG-UHFFFAOYSA-N
rxn:5:181072:228046:227100,CSc1cccc(-c2ccnc3c2ccn3C)c1-c1c(C)cc(C2CC2)cc1F,DJEDDJMNESYZBF-UHFFFAOYSA-N
rxn:5:194936:229307:228577,C#Cc1ncc(-c2cnoc2C)cc1-c1cncc(C#CC)c1,BQPQVTULGKHMPQ-UHFFFAOYSA-N
rxn:5:181285:228319:227100,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1c(C)cc(C2CC2)cc1F,LQHVJRWMWMECAQ-UHFFFAOYSA-N
rxn:5:181279:228430:229107,CCc1cccc(-c2c(C)cncc2F)c1-c1c(F)cc(SC)cc1F,BQSHNCOWRKLLHQ-UHFFFAOYSA-N
rxn:5:182507:228430:228688,CCOc1cnccc1-c1cccc(C)c1-c1c(F)cc(SC)cc1F,VWWSFFAWVITXMD-UHFFFAOYSA-N
rxn:5:179174:228319:227980,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)cc1F,UUKXTBOWBDSTBV-WYMLVPIESA-N
rxn:5:180883:228319:227100,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(C)cc(C2CC2)cc1F,IECBUBQPHPRZRZ-UHFFFAOYSA-N
rxn:5:194936:223464:228443,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(F)c(SC)c1F,ZJTKCYJLRYGEIE-UHFFFAOYSA-N
rxn:5:194936:229309:228577,C#Cc1ncc(-c2cnc(C)o2)cc1-c1cncc(C#CC)c1,SMHUXVDYWXDVLF-UHFFFAOYSA-N
rxn:5:179174:228319:228430,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)cc(SC)cc1F,FMEVZKXMFBOLIB-PKNBQFBNSA-N
rxn:5:194936:229345:228272,C#Cc1ncc(-c2ccno2)cc1-c1ccc(C)c(OC)c1F,HCDAMNSEXLDAFW-UHFFFAOYSA-N
rxn:5:194936:223464:227716,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(F)c1OC(F)F,GPOQSGJOZPMBLF-UHFFFAOYSA-N
rxn:5:194936:223344:228833,C#Cc1ncc(-c2cccc3c2CC(=O)N3)cc1-c1c(F)ccc(C)c1F,XSUQSSQSLIAUGF-UHFFFAOYSA-N
rxn:5:194936:223464:228447,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(C(F)F)c1F,SITLKDITJCWSMZ-UHFFFAOYSA-N
rxn:5:179174:228319:228009,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,GJLGLINFQMGRFW-WYMLVPIESA-N
rxn:5:180874:228711:229338,C#Cc1ccc(-c2ccns2)cc1-c1cc(C)cnc1C#N,DVBLCMDVMDXDDV-UHFFFAOYSA-N
rxn:5:194936:223464:228371,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(F)c(C#N)c1F,ZJZNPKMQFJCZFH-UHFFFAOYSA-N
rxn:5:181432:228791:229107,CSc1ccc(-c2c(-c3c(C)cncc3F)cccc2C2CC2)c(F)c1,FHZFRRAZDLDBCT-UHFFFAOYSA-N
rxn:5:194936:229059:227795,C#Cc1ncc(-c2cnccc2C#N)cc1-c1ccc(F)c([N+](=O)[O-])c1F,QPCLJSUXVUEOFV-UHFFFAOYSA-N
rxn:5:194936:223324:227667,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(F)ccc(C(C)=O)c1F,GASPRFRTZWYELJ-UHFFFAOYSA-N
rxn:5:194936:223468:227629,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cn(-c2ccsc2)nc1C,NXGASUQBIXIPRV-UHFFFAOYSA-N
rxn:5:194936:223370:228747,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1c(F)cccc1C#N,FNOZWQYPOVDPRT-UHFFFAOYSA-N
rxn:5:194936:229234:227795,C#Cc1ncc(-c2ccc(SC)s2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,DDPCVDXUAYIMEK-UHFFFAOYSA-N
rxn:5:194936:223244:229252,C#Cc1ncc(-c2cc3cn[nH]c3cc2OC)cc1-c1cccnc1F,OBHCQVIHDUULTK-UHFFFAOYSA-N
rxn:5:198417:229011:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccc(C5CC5)s4)sc23)s1,UHEQXLKYBZFRSN-UHFFFAOYSA-N
rxn:5:194936:223377:228406,C#Cc1ncc(-c2cnc3c(c2)CC(=O)N3)cc1-c1c(F)ccc(OC)c1F,ZHHGVRVXFISZRT-UHFFFAOYSA-N
rxn:5:198417:223397:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CCN5)sc23)s1,GYVIIQWKSIMEFL-UHFFFAOYSA-N
rxn:5:194936:223464:228716,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cnc(C#N)c(C)c1,FOBXYUZCKSRYDF-UHFFFAOYSA-N
rxn:5:194947:228035:228430,CSc1cc(F)c(-c2c(C#N)cccc2-c2cn(C)c3ncccc23)c(F)c1,PUXRIHZECCKDGK-UHFFFAOYSA-N
rxn:5:194936:228859:229100,C#Cc1ncc(-c2cccc3nsnc23)cc1-c1ccnc(C)c1F,OKEIALLYDGTURF-UHFFFAOYSA-N
rxn:5:194947:223133:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccccc2N2CCNCC2)cc1F,PGEJBHWXKVPETC-UHFFFAOYSA-N
rxn:5:194936:223414:227650,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cncc(-c2cncs2)c1,YXWIILKNTBUEJU-UHFFFAOYSA-N
rxn:5:180883:229107:228009,C#Cc1cccc(-c2c(C)cncc2F)c1-c1ccc(C2CC2)c(F)c1,RLCNDLWEOYSQGM-UHFFFAOYSA-N
rxn:5:198240:228046:228430,CSc1cc(F)c(-c2c(C)ccnc2-c2ccnc3c2ccn3C)c(F)c1,WUQCKUPJYMLKJX-UHFFFAOYSA-N
rxn:5:198240:228046:228420,CSc1c(F)cc(-c2c(C)ccnc2-c2ccnc3c2ccn3C)cc1F,WGRPVGKTOIMTJJ-UHFFFAOYSA-N
rxn:5:191980:228791:228046,CCCc1ccnc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)cc1F,NGTMYCNSPPWKDV-UHFFFAOYSA-N
rxn:5:180883:228650:228279,C#Cc1cccc(-c2ccc3nccn3c2)c1-c1c(F)cc(CC)cc1F,MGYBNYVCBOAXEJ-UHFFFAOYSA-N
rxn:5:194936:229205:229177,C#Cc1ncc(-c2cc(CC)cs2)cc1-c1c(F)cncc1F,YIZFXFVQWYOBQD-UHFFFAOYSA-N
rxn:5:194936:223464:227732,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cn(-c2cncs2)nc1C,VCXAKCHXJTYQEU-UHFFFAOYSA-N
rxn:5:182507:228419:229063,CSc1cc(F)c(-c2c(C)cccc2-c2ccncc2C#N)cc1F,APZOVBGGIHNCJT-UHFFFAOYSA-N
rxn:5:179174:228319:229234,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)s1,NIVQWFIESDKBBV-ACCUITESSA-N
rxn:5:194936:223464:226881,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)c(F)c(OC)c(F)c1F,DLPDBCHFUUTQFH-UHFFFAOYSA-N
rxn:5:194936:223337:223466,C#Cc1ncc(-c2cc3cc[nH]c3cc2F)cc1-c1cn[nH]c1,IPVZRAPNHVNOGX-UHFFFAOYSA-N
rxn:5:191980:228419:228046,CCCc1ccnc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)cc1F,XXOCNXGSQZDKAR-UHFFFAOYSA-N
rxn:5:198234:228792:228046,CSc1ccc(-c2c(C)ccnc2-c2ccnc3c2ccn3C)cc1F,WVIQHAPUKRVKOO-UHFFFAOYSA-N
rxn:5:194936:223379:228992,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cccc(C#N)c1,GYXXGAOWQNTMMG-UHFFFAOYSA-N
rxn:5:179174:228319:228429,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)ccc(SC)c1F,OPCPCLDCXGQTGZ-ACCUITESSA-N
rxn:5:194936:223466:228512,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc(C#CC)c1,ZUVVRDMWXMNDOF-UHFFFAOYSA-N
rxn:5:194936:223469:228071,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc2c1OCCO2,ZCDANBSKOLKWDQ-UHFFFAOYSA-N
rxn:5:198417:223341:222984,O=C1Cc2cc(-c3cc4nccc(-c5ccc(CN6CCC(O)C6)cc5)c4s3)ccc2N1,FEOIHSJMGHIEJW-UHFFFAOYSA-N
rxn:5:194936:223395:227650,C#Cc1ncc(-c2cccc3[nH]ccc23)cc1-c1cncc(-c2cncs2)c1,ZZCFYGVVNYEWTH-UHFFFAOYSA-N
rxn:5:194947:226849:228824,COc1nccc(-c2cccc(C#N)c2-c2c(F)cc(C)cc2F)c1C(F)(F)F,SWJGBFNWVLZHKA-UHFFFAOYSA-N
rxn:5:182506:228688:228792,CCOc1cnccc1-c1cccc(C)c1-c1ccc(SC)c(F)c1,DPUKUDZIFRMZJZ-UHFFFAOYSA-N
rxn:5:194936:223416:228923,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1c(SC)ccnc1F,RTIAKKMGAPSFDT-UHFFFAOYSA-N
rxn:5:180883:223444:228824,C#Cc1cccc(-c2ccnc(NC)c2)c1-c1c(F)cc(C)cc1F,OFOIWYRNEILIQY-UHFFFAOYSA-N
rxn:5:194936:223464:223065,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc(N2CCNCC2)cc1F,IPSBRAWBHQITNG-UHFFFAOYSA-N
rxn:5:194936:223469:226169,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cccc(-c2ccncc2)c1,HOBBBUJLLGNQTD-UHFFFAOYSA-N
rxn:5:198417:223216:223421,CNC(C)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CCC(=O)N5)sc23)s1,WQBGNPRSTKREBZ-UHFFFAOYSA-N
rxn:5:194936:228052:229191,C#Cc1ncc(-c2ccc3nnccc3c2)cc1-c1c(F)ccnc1F,NFEGNPPSPAWQEI-UHFFFAOYSA-N
rxn:5:194936:223466:227692,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc([N+](=O)[O-])c1OC,CYWVRMBZDIUQAI-UHFFFAOYSA-N
rxn:5:194936:223413:227649,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1ccnc(-c2nccs2)c1,KNBRWUJEXRPXAV-UHFFFAOYSA-N
rxn:5:181432:228434:228319,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(C(F)F)c(F)c2)c1OC,TUZBLBIDZHVKEY-UHFFFAOYSA-N
rxn:5:194936:227028:227780,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,VTQVTNZJEPAETB-UHFFFAOYSA-N
rxn:5:180883:228764:228396,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1c(F)cc(OC)cc1F,SGYZBDNPSVRWJX-UHFFFAOYSA-N
rxn:5:194947:226460:228419,COc1ccc2nccc(-c3cccc(C#N)c3-c3cc(F)c(SC)cc3F)c2n1,MXHDKMJYUXMCMU-UHFFFAOYSA-N
rxn:5:180883:228319:228429,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)ccc(SC)c1F,VBNZBKWDDAYCOE-UHFFFAOYSA-N
rxn:5:194936:227616:229177,C#Cc1ncc(-c2ccc(-n3cc(C)cn3)s2)cc1-c1c(F)cncc1F,FFERKLRMBPXFEY-UHFFFAOYSA-N
rxn:5:194936:223414:228732,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cccc(C#N)c1F,ZXDYFZTTZDPSDN-UHFFFAOYSA-N
rxn:5:194947:228461:228009,N#Cc1cccc(-c2cccnc2OC(F)F)c1-c1ccc(C2CC2)c(F)c1,WTODHNLZNSBMLD-UHFFFAOYSA-N
rxn:5:198417:223341:228700,CN(C)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cn1,WONUNYNFYWGDBG-UHFFFAOYSA-N
rxn:5:194936:223373:229312,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1conc1C,YAWOWDALFCNLEF-UHFFFAOYSA-N
rxn:5:180883:223426:228825,C#Cc1cccc(-c2cccc(/C=N/O)c2)c1-c1cc(F)c(C)cc1F,WDFLNNWCSJVEIZ-DHRITJCHSA-N
rxn:5:194936:223464:226862,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(OC(F)(F)F)c1F,NLEWOPLMVLXBNL-UHFFFAOYSA-N
rxn:5:194936:223232:229255,C#Cc1ncc(-c2cccc(-c3cc[nH]n3)c2)cc1-c1ccncc1F,SKZYAVSNMVDARF-UHFFFAOYSA-N
rxn:5:194936:223464:227122,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(-c2ccco2)c1,UVBXEIZGBNRRDG-UHFFFAOYSA-N
rxn:5:194936:223456:225602,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2(C#N)CCC2)ccc1F,AOOIWFVUZKSEGS-UHFFFAOYSA-N
rxn:5:180883:228764:228613,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc(CC)c(F)c1,UVIIGSHDROHHST-UHFFFAOYSA-N
rxn:5:181432:228625:228046,CCc1ccc(-c2c(-c3ccnc4c3ccn4C)cccc2C2CC2)c(F)c1,WUPPMNDVIBUCTQ-UHFFFAOYSA-N
rxn:5:194936:223404:228747,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1c(F)cccc1C#N,KOIJSAGITFSWTG-UHFFFAOYSA-N
rxn:5:194936:223469:225807,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(OC)cc(-c2cncs2)c1,OALQPXGMNUJIKK-UHFFFAOYSA-N
rxn:5:194947:229107:227980,Cc1cncc(F)c1-c1cccc(C#N)c1-c1ccc(C2CC2)cc1F,OVDWJUZPCAKEMG-UHFFFAOYSA-N
rxn:5:194936:223464:228980,C#Cc1cccc(-c2cc(-c3cc[nH]c3)cnc2C#C)c1,CJUXBRGYHIRVSU-UHFFFAOYSA-N
rxn:5:180883:229165:228419,C#Cc1cccc(-c2ccnc(OC)n2)c1-c1cc(F)c(SC)cc1F,UDXGIFZFFMDSGR-UHFFFAOYSA-N
rxn:5:194936:229058:229007,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cccc(SC)c1,IGHUKRKTSDKIFX-UHFFFAOYSA-N
rxn:5:194936:223468:227730,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cn(-c2nccs2)nc1C,TZOYHLXAFIQBGC-UHFFFAOYSA-N
rxn:5:194947:229165:228009,COc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)n1,UXYNWVJXRZENQL-UHFFFAOYSA-N
rxn:5:180883:227667:228791,C#Cc1cccc(-c2c(F)ccc(C(C)=O)c2F)c1-c1ccc(SC)cc1F,NUPIGPBCWORZQK-UHFFFAOYSA-N
rxn:5:194936:229058:229332,C#Cc1ncc(-c2cccnc2C#N)cc1-c1ccoc1,KOZHDEWSNSODLX-UHFFFAOYSA-N
rxn:5:194936:223404:228537,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc2occc12,DQLWVUNAVRBXBI-UHFFFAOYSA-N
rxn:5:194936:223464:228132,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(CC#N)c1F,ZAMMBQJXPZCZBN-UHFFFAOYSA-N
rxn:5:194936:229343:227283,C#Cc1ncc(-c2ccsn2)cc1-c1cc(C#N)nc(C2CC2)c1,AZVCKWLQXDMQPJ-UHFFFAOYSA-N
rxn:5:180883:229188:228009,C#Cc1cccc(-c2ccnc(F)c2F)c1-c1ccc(C2CC2)c(F)c1,GPLFARWRROYKJX-UHFFFAOYSA-N
rxn:5:194936:223468:227406,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2ccoc2)c1,VCWLJYOEAWGPKI-UHFFFAOYSA-N
rxn:5:194936:228711:228480,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(F)ccc1[N+](=O)[O-],SRJDTNNLIUWOCK-UHFFFAOYSA-N
rxn:5:194947:228046:227668,COc1c(F)cc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(C)c1F,OWWGZCGUNHLUPL-UHFFFAOYSA-N
rxn:5:194936:228577:228375,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1c(F)ccc(C#N)c1F,JUDWKOHBSSMYCG-UHFFFAOYSA-N
rxn:5:194936:223468:227686,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(OC)c([N+](=O)[O-])c1,MQOYZPGOQOMODL-UHFFFAOYSA-N
rxn:5:181285:228319:227999,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C(C)C)cc1F,OYVQXHHRQPVONB-UHFFFAOYSA-N
rxn:5:194936:223459:228377,C#Cc1ncc(-c2[nH]ncc2C)cc1-c1cc(C)cc([N+](=O)[O-])c1,XXUJIQBOMZTYNW-UHFFFAOYSA-N
rxn:5:194936:223404:229055,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(C#N)c1,PYXFYLVDYAABMH-UHFFFAOYSA-N
rxn:5:194936:228577:229263,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1cnccc1F,AUHJUEXALUIADW-UHFFFAOYSA-N
rxn:5:194936:223320:229283,C#Cc1ncc(-c2cc(C)cc3[nH]ncc23)cc1-c1ccncc1,CNZPOOMACDQMPN-UHFFFAOYSA-N
rxn:5:194936:223405:227667,C#Cc1ncc(-c2ccc3[nH]cnc3c2)cc1-c1c(F)ccc(C(C)=O)c1F,LBLJGDLUMKELNR-UHFFFAOYSA-N
rxn:5:194936:228577:229188,C#Cc1ncc(-c2cncc(C#CC)c2)cc1-c1ccnc(F)c1F,WCEQRKFDDVPNQZ-UHFFFAOYSA-N
rxn:5:194936:223404:227420,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2ncco2)c1,OWFPSHRLPCFYLJ-UHFFFAOYSA-N
rxn:5:194947:228046:227124,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc(C(C)(C)C)cc3F)ccnc21,OBOWOGZIRYDBMF-UHFFFAOYSA-N
rxn:5:194947:228046:227974,COc1cc(C)c(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)c(C)c1,KISRJAHYEMWSKW-UHFFFAOYSA-N
rxn:5:194936:223404:228481,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(C(F)(F)F)c1,BLKNNCQMUIHOKM-UHFFFAOYSA-N
rxn:5:194936:228570:229191,C#Cc1ncc(-c2cncc(C3CC3)c2)cc1-c1c(F)ccnc1F,OGPZZKOHHAMQDS-UHFFFAOYSA-N
rxn:5:194936:223341:229031,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(C)cc1F,JJBWLLQTIQZUFT-UHFFFAOYSA-N
rxn:5:194936:223468:228479,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(F)c([N+](=O)[O-])c1,ZOQVBXPWEIVNNJ-UHFFFAOYSA-N
rxn:5:194936:223404:229200,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(C)c1,CRQIQAAPYNYQIN-UHFFFAOYSA-N
rxn:5:180883:228033:229031,C#Cc1cccc(-c2ccc3ncn(C)c3c2)c1-c1ccc(C)cc1F,SDHXHRFXFFGTSO-UHFFFAOYSA-N
rxn:5:194936:223403:229114,C#Cc1ncc(-c2ccc3cn[nH]c3c2)cc1-c1cc(C)ncc1F,SETQEFIQCWSURP-UHFFFAOYSA-N
rxn:2:84444:133780,CC(=O)c1ccc(C#CCSC(C)NCc2cn3c(C)c(C)sc3n2)s1,OJHQVPVJTNSMIY-UHFFFAOYSA-N
rxn:2:106800:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc(N5CCCC5)c5[nH]cnc5n4)s3)c12,XAISXGYWUQLJAI-UHFFFAOYSA-N
rxn:2:68754:145452,CCOc1ccccc1-c1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)on1,VBVZOOGWRTUAIW-UHFFFAOYSA-N
rxn:2:66976:96265,CSC1CC(Nc2ncon2)C1,WTOKJQQOOBNZRO-UHFFFAOYSA-N
rxn:2:131345:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C2CC2)n1,CQNXZQLMUXCCAF-UHFFFAOYSA-N
rxn:2:88321:145209,Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc(C2CC2)n1,OCSDJVDAOCCBJT-UHFFFAOYSA-N
rxn:2:129325:157188,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccnc(C)c2OC)s1,JGXBMYSIBAFOFS-UHFFFAOYSA-N
rxn:2:110156:145209,Cc1cc(-c2ccc(C(C)NCCc3c[nH]nc3C3CC3)s2)cc2cnn(C)c12,XFGQWJAGAKRHID-UHFFFAOYSA-N
rxn:2:157350:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CCN(c2cc(C)cc3ncnn23)CC1,UGQLUUJNXNLHNX-UHFFFAOYSA-N
rxn:2:115873:145209,CCc1c(C)nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)[nH]c1=O,CXWMESKOCGVLQJ-UHFFFAOYSA-N
rxn:2:87228:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C4CC4)n(C)n3)s2)cc2cnn(C)c12,YCQPGVZIVPWOFT-UHFFFAOYSA-N
rxn:2:141167:145209,Cc1n[nH]c2sc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc12,KDWSDOLPFJLAEM-UHFFFAOYSA-N
rxn:2:76423:145209,CCC(C)c1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C2CC2)n1,MFHDEWCQULVPKK-UHFFFAOYSA-N
rxn:2:124433:145209,Cc1ccc(C#CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c(C)n1,KTNXRZHZJJVMCZ-UHFFFAOYSA-N
rxn:2:156787:145209,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(C2CC2)n1,IEGQUUOKNMIERO-UHFFFAOYSA-N
rxn:2:130068:145209,COc1cccc2[nH]cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c12,KMPRMYOOIWTMDD-UHFFFAOYSA-N
rxn:2:121718:145209,CCn1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc1CC1CC1,DGOJNHSOVBTECB-UHFFFAOYSA-N
rxn:2:129727:145209,Cc1cc(-c2ccc(C(C)NCc3cc(-c4cccs4)[nH]n3)s2)cc2cnn(C)c12,FIITYQXJLDDYNY-UHFFFAOYSA-N
rxn:2:100640:145209,Cc1cc(-c2ccc(C(C)NCc3ccc4ncsc4n3)s2)cc2cnn(C)c12,ZLNQOHAOFGKNJO-UHFFFAOYSA-N
rxn:2:129325:164117,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cc3c(cn2)ncn3C)s1,JMQVSIAZGPFJIQ-UHFFFAOYSA-N
rxn:2:112904:158710,CCOc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc2[nH]cnc12,NRDXXQYXMLRAKZ-UHFFFAOYSA-N
rxn:2:124934:145209,Cc1ccnc2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)[nH]c12,SYQJNTDXESHEBL-UHFFFAOYSA-N
rxn:2:100627:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc(C3CC3(F)F)cs2)s1,HOFVNGKWTKISNZ-UHFFFAOYSA-N
rxn:2:86108:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C4CC4)[nH]n3)s2)cc2cnn(C)c12,BCUFFQAPHUAVOW-UHFFFAOYSA-N
rxn:2:97436:158710,COc1ccccc1-c1cc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)on1,BLLLLZUUGGDWBZ-UHFFFAOYSA-N
rxn:2:130186:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCc4cc(-c5ccccc5OC)n[nH]4)s3)c2c1,CCDIDHZWVLZVKT-UHFFFAOYSA-N
rxn:2:104768:158710,COc1ccc(C#CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c(OC)c1,BNEDPZBDTSJMGZ-UHFFFAOYSA-N
rxn:2:95645:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2nc3c([nH]2)CCCC3)s1,ZYESKIFQVAPSIW-UHFFFAOYSA-N
rxn:2:96320:158710,CCC1CC1Cn1cnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,XCOINTJGHYANHC-UHFFFAOYSA-N
rxn:2:95129:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cn2cc(C)sc2n1,GFJVIKMHJBNNNW-UHFFFAOYSA-N
rxn:2:87462:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2c(C)nn(C)c2C)s1,MSSCWEWJGQWXOM-UHFFFAOYSA-N
rxn:2:87584:117630,CCc1c(CNC(C)SCCCc2ccc(C(C)=O)s2)cnc2c1CCC2,TUVXKCXVGAQFDV-UHFFFAOYSA-N
rxn:2:109670:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4ccsc4C)s3)c2c1,DZLASYZXMLCLCY-UHFFFAOYSA-N
rxn:2:123016:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2c[nH]nc2C(C)C)s1,UINLCKWKBHGODO-UHFFFAOYSA-N
rxn:2:70699:96812,CC(=O)c1cc(CCCSC(C)NCCc2n[nH]c3c2CCC3)cs1,ZFNALNWVAWOSMI-UHFFFAOYSA-N
rxn:2:133392:145209,Cc1cc(-c2ccc(C(C)NCCCSc3nccs3)s2)cc2cnn(C)c12,VHTIXRCWMLBTFS-UHFFFAOYSA-N
rxn:2:134068:169604,CC(NCc1csc(-c2cnn(CC3CC3)c2)n1)c1ccc(-c2ccc3ncsc3c2)s1,ZRQSHKMYTLGRRZ-UHFFFAOYSA-N
rxn:2:129325:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCC#Cc4ccc(C)cc4OC)s3)c12,JNBNZCGNJYTMGX-UHFFFAOYSA-N
rxn:2:129325:158710,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,HSFCTHYEVIUUCV-UHFFFAOYSA-N
rxn:2:129325:155002,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc(C)c3[nH]ncc23)s1,ODZUPJYHHBADPI-UHFFFAOYSA-N
rxn:2:129325:152492,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3[nH]cnc3c2C)s1,PWRIFLZEWMOITB-UHFFFAOYSA-N
rxn:2:129325:151299,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3nccn3c2C)s1,CHJIFAUFNVFGOO-UHFFFAOYSA-N
rxn:2:127747:117630,CC(=O)c1ccc(CCCSC(C)NCCc2n[nH]c3ccsc23)s1,XDLXIGMGYHLYRU-UHFFFAOYSA-N
rxn:2:129325:173138,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cc(OC)c3ncccc3c2)s1,FLAJBWGGBVFMFR-UHFFFAOYSA-N
rxn:2:108627:73124,CC(=O)c1cncc(C#CCCSC(C)NCc2c[nH]c3cccc(C)c23)c1,RZBNIMOMXWTYHR-UHFFFAOYSA-N
rxn:2:129325:157804,COc1ccc2ncnc(-c3ccc(C(C)NCC#Cc4ccc(C)cc4OC)s3)c2c1,YUXAYKOUCCJVQP-UHFFFAOYSA-N
rxn:2:120224:129212,COc1cc2cc[nH]c2cc1CNC(C)SCCCCc1ccc2c(c1)CCC2=O,CESVZROIQXDCRA-UHFFFAOYSA-N
rxn:2:108627:67210,CC(=O)c1cccc(C#CCCSC(C)NCc2c[nH]c3cccc(C)c23)n1,UCNNLFSTHFYOQB-UHFFFAOYSA-N
rxn:2:108627:66968,CC(=O)c1cc(C2CC2CCSC(C)NCc2c[nH]c3cccc(C)c23)cs1,UEPVJLUHHKHRTG-UHFFFAOYSA-N
rxn:2:129325:157652,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ncnc3ccn(C)c23)s1,POGFSLJJTFLNGC-UHFFFAOYSA-N
rxn:2:86444:151299,Cc1c(-c2ccc(C(C)NCc3c[nH]c(C4CCCC4)n3)s2)ccc2nccn12,PFQQEAKSZVRHRO-UHFFFAOYSA-N
rxn:2:130068:117380,COc1cccc2[nH]cc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CC4)c12,BIWVNMLQYLDSEN-UHFFFAOYSA-N
rxn:2:97900:173028,CCC(Nc1n[nH]c2[nH]ncc12)c1ccc(-c2cc3cn[nH]c3cc2C)s1,MVYQFVFCKQRBDD-UHFFFAOYSA-N
rxn:2:124554:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncc5[nH]cnc5n4)s3)c12,LYSMDPJHSAVHFU-UHFFFAOYSA-N
rxn:2:109049:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncc5[nH]ccc5n4)s3)c12,DUPJXLPIZSRAOG-UHFFFAOYSA-N
rxn:2:87804:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn5ncnc5n4)s3)c12,ARVNDKWSUVEZNZ-UHFFFAOYSA-N
rxn:2:88577:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1ccnc2[nH]cc(C)c12,MPTPSJSBWCLQHJ-UHFFFAOYSA-N
rxn:2:100336:116388,CC(=O)c1cc(C#CCSC(C)NC2CC2c2n[nH]c3c2CCCC3)cs1,IIZGHJBINCITCW-UHFFFAOYSA-N
rxn:2:131213:116388,CC(=O)c1cc(C#CCSC(C)NCc2ccc3sncc3c2)cs1,AVAVHYCGAJMING-UHFFFAOYSA-N
rxn:2:93632:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4nc5c(s4)CSCC5)s3)c12,OLLRXIOJJFGXOO-UHFFFAOYSA-N
rxn:2:131849:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn5ccnc5n4)s3)c12,XXKAQUZDSRBSNF-UHFFFAOYSA-N
rxn:2:120171:117630,CC(=O)c1ccc(CCCSC(C)NCC(F)(F)c2n[nH]c3c2CCC3)s1,FSVUJOSBYNHHTB-UHFFFAOYSA-N
rxn:2:133597:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4nc(C)cs4)s3)c2c1,WIBLGRZPMBGYPL-UHFFFAOYSA-N
rxn:2:114027:133780,CC(=O)c1ccc(C#CCSC(C)NCc2cc3[nH]ccc3s2)s1,ABEYCQVCLLLKGY-UHFFFAOYSA-N
rxn:2:138608:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc5[nH]ncc5c(=S)[nH]4)s3)c12,BLXTWINKSGWXPX-UHFFFAOYSA-N
rxn:2:126915:145209,Cc1cc(-c2ccc(C(C)NCc3noc(C(C)C)n3)s2)cc2cnn(C)c12,HGOYRRCRFGOJJM-UHFFFAOYSA-N
rxn:2:114506:173028,CCC(Nc1cc(=O)[nH][nH]1)c1ccc(-c2cc3cn[nH]c3cc2C)s1,WUWPKWMEUAZEPT-UHFFFAOYSA-N
rxn:2:138881:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3c(C)csc3n2)s1,BGQSHPHMYWDNPE-UHFFFAOYSA-N
rxn:2:90196:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(CC5CCCC5)n4)s3)c12,DKOFZPWPJUZTEA-UHFFFAOYSA-N
rxn:2:95129:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3cc(C)sc3n2)s1,VINYYJFJVQFEHR-UHFFFAOYSA-N
rxn:2:92792:158710,Cc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc2[nH]ccc12,VYEABNNPCQZSGB-UHFFFAOYSA-N
rxn:2:118607:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4nccc5sccc45)s3)c12,GWNJSZQZHBYWJV-UHFFFAOYSA-N
rxn:2:127417:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ccc5[nH]nnc5n4)s3)c12,PXKJREPZTWGPAS-UHFFFAOYSA-N
rxn:2:141960:117630,CC(=O)c1ccc(CCCSC(C)NCc2nc(C)c3c(n2)CCCC3)s1,ALPBZJDWVMCLJK-UHFFFAOYSA-N
rxn:2:70467:158710,Cc1c[nH]c2nc(NC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)ncc12,MDBOJBFRXPLZIE-UHFFFAOYSA-N
rxn:2:145741:158710,Cc1n[nH]c2cc(C#CCNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)ccc12,YGYFFIBUNBZKDI-UHFFFAOYSA-N
rxn:2:130441:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(CC5CCC(F)(F)C5)n4)s3)c12,FPGQUBKDQZBVRO-UHFFFAOYSA-N
rxn:2:84098:158710,CCc1nnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc1CC,TTYBAVIDFRKFTA-UHFFFAOYSA-N
rxn:2:120519:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(CCC5CCC5)n4)s3)c12,YJQUNWVELFGKLS-UHFFFAOYSA-N
rxn:2:70699:117630,CC(=O)c1ccc(CCCSC(C)NCCc2n[nH]c3c2CCC3)s1,LKWPDYMFFMYOPR-UHFFFAOYSA-N
rxn:2:123574:158710,COCc1nc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c[nH]1,QKJYVSHVNQVFKN-UHFFFAOYSA-N
rxn:2:98299:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2n[nH]c3c2CCC3)s1,SGNIEBPSUIXVKJ-UHFFFAOYSA-N
rxn:2:100845:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4cccc5[nH]ncc45)s3)c12,WIGQIMBJSLAZQW-UHFFFAOYSA-N
rxn:2:100336:133780,CC(=O)c1ccc(C#CCSC(C)NC2CC2c2n[nH]c3c2CCCC3)s1,UICWCTNTKAUXMV-UHFFFAOYSA-N
rxn:2:127492:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncc5ncn(C6CCCC6)c5n4)s3)c12,IIXIRHDOJBDXAC-UHFFFAOYSA-N
rxn:2:133597:133780,CC(=O)c1ccc(C#CCSC(C)NCC#Cc2nc(C)cs2)s1,ROURZGSZIHROHG-UHFFFAOYSA-N
rxn:2:72864:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc5nccnc5s4)s3)c12,HNNBXGSXZJFBMR-UHFFFAOYSA-N
rxn:2:101490:133780,CC(=O)c1ccc(C#CCSC(C)NCc2cn3c4c(sc3n2)CCC4)s1,OSEJYZIYJKICBF-UHFFFAOYSA-N
rxn:2:144810:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4cccc5c(=O)cc[nH]c45)s3)c12,HFUFEVBOQZZPSM-UHFFFAOYSA-N
rxn:2:85754:117630,CC(=O)c1ccc(CCCSC(C)NCCC2CCCCC2C)s1,FSJWIUBXUFJSDP-UHFFFAOYSA-N
rxn:2:72203:117630,CC(=O)c1ccc(CCCSC(C)NCC#Cc2sccc2C)s1,XJLDMXBBDRXZOJ-UHFFFAOYSA-N
rxn:2:79586:158710,Cc1ccc(C#CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c(C)c1,JDQZIARRNIBGMD-UHFFFAOYSA-N
rxn:2:95046:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc5nccnc5[nH]4)s3)c12,QPTQKXAMUQWWBY-UHFFFAOYSA-N
rxn:2:87584:84519,CCc1c(CNC(C)SCCC#Cc2ccc(C(C)=O)s2)cnc2c1CCC2,UEVAAFJCIHHLNQ-UHFFFAOYSA-N
rxn:2:113774:117630,CC(=O)c1ccc(CCCSC(C)NCCc2nc(C)c3c(n2)CCC3)s1,MSJHPMVJXLNBQA-UHFFFAOYSA-N
rxn:2:160589:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2cccc3[nH]c(=O)oc23)CC1,KFPIKXCZTWWTNU-UHFFFAOYSA-N
rxn:2:68242:158710,COc1ncc(C#CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c(OC)n1,SWXXXORLLISFQR-UHFFFAOYSA-N
rxn:2:119100:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cn(CCN(C)C)nn4)s3)c12,APSBQWAOFNMQFP-UHFFFAOYSA-N
rxn:2:93632:133780,CC(=O)c1ccc(C#CCSC(C)NCc2nc3c(s2)CSCC3)s1,PQPZTQQHWVTDMK-UHFFFAOYSA-N
rxn:2:130186:158710,COc1ccccc1-c1cc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)[nH]n1,KWSQYQUEHOUDJE-UHFFFAOYSA-N
rxn:2:70885:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncc5cn[nH]c5n4)s3)c12,JYGAIHFIDJIBLL-UHFFFAOYSA-N
rxn:2:127741:170455,CCCc1cc(CNC(C)c2cc3cc(-c4ccc5nn(C)cc5c4)ccc3o2)nn1CC,YZYJIIVBTOKDRG-UHFFFAOYSA-N
rxn:2:156787:108269,Cc1oncc1-c1cc(CNC(C)c2ncnc3[nH]ccc23)nc(C2CC2)n1,BOQSHOYJTCJLII-UHFFFAOYSA-N
rxn:2:78032:134832,Cc1cnc(C)c(C(C)Nn2cncn2)c1,ZODWYVVYRJSOIT-UHFFFAOYSA-N
rxn:2:110900:170007,Cc1nc2ccc(-c3ccc(C(C)NCc4cnc(C)c(OC5CC5)c4)c(C)c3)cc2o1,DOIAPPGQZKCBPO-UHFFFAOYSA-N
rxn:2:110900:161370,Cc1ncc(CNC(C)c2ccc(-c3ccc4ocnc4c3)cn2)cc1OC1CC1,MZWCDWUPJJITCB-UHFFFAOYSA-N
rxn:2:123282:109941,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1cc(-c2ccncc2)ccn1,HOYAFKKWVABQNX-UHFFFAOYSA-N
rxn:2:127741:170029,CCCc1cc(CNC(C)c2ccnc(-c3ccc(-c4ccccn4)cc3)c2)nn1CC,BVCJDZSXMIXIRQ-UHFFFAOYSA-N
rxn:2:110900:162685,Cc1ccc(-c2ccnc(C(C)NCc3cnc(C)c(OC4CC4)c3)c2)cn1,RPCDZSADZHFDJW-UHFFFAOYSA-N
rxn:2:110900:142864,Cc1ncc(CNC(C)c2ccc(-c3ccc4nccnc4c3)cc2)cc1OC1CC1,AYPFNHROVQAHPK-UHFFFAOYSA-N
rxn:2:125845:127250,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)OCC2,LPTDWYBRLTYCMZ-UHFFFAOYSA-N
rxn:2:125845:153366,CC(Nc1n[nH]c(=O)c(=O)[nH]1)n1ncc2c(-c3ccc4c(c3)CCC4=O)cccc21,XOSNKBBXNHFNCU-UHFFFAOYSA-N
rxn:2:110900:159394,Cc1cc(-c2ccc3nccnc3c2)ccc1C(C)NCc1cnc(C)c(OC2CC2)c1,QIHPKGQDEMXYMY-UHFFFAOYSA-N
rxn:2:125845:159271,O=C1CCc2c(OC(Nc3n[nH]c(=O)c(=O)[nH]3)c3ccccc3)cccc21,FBTZGSJKYURIOR-UHFFFAOYSA-N
rxn:2:125845:158755,CCc1ccc(C#CC(Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc2)cc1,RKLLARZRFVYPRZ-UHFFFAOYSA-N
rxn:2:110900:167999,Cc1ncc(CNC(C)c2ccc(-c3cnc4ccccc4c3)cn2)cc1OC1CC1,SYBMNOVPMVLKOG-UHFFFAOYSA-N
rxn:2:125845:133357,CCC(C)(C)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCC2,NWNRAHSNBASHAF-UHFFFAOYSA-N
rxn:2:125845:88366,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(C#CC(C)(C)C)c1,QJBCFPANSNHSDB-UHFFFAOYSA-N
rxn:2:156787:158647,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3ncc(C)c4[nH]ccc34)cn2)nc(C2CC2)n1,UHQQAPNSXDEAOW-UHFFFAOYSA-N
rxn:2:123282:168954,CCC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc3ncccc3c2)cc1,CVRWSWIQBFIJAJ-UHFFFAOYSA-N
rxn:2:127741:164540,CCCc1cc(CNC(C)c2ccc(Cc3ccc4ncoc4c3)o2)nn1CC,UBHCSMULFIGPOG-UHFFFAOYSA-N
rxn:2:124807:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3cc(C)ccc3n2)s1,REHDGWHTKMZRFZ-UHFFFAOYSA-N
rxn:2:89696:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4c(C5CCC5)cc[nH]c4=O)s3)c12,XFRFRJVPLBXPFB-UHFFFAOYSA-N
rxn:2:122488:116388,CC(=O)c1cc(C#CCSC(C)NCC2CCc3nn(C)cc3C2)cs1,OKGIUDHBNRXRBZ-UHFFFAOYSA-N
rxn:2:74393:66791,Cc1csc(-c2csc(C(C)NCc3ncno3)c2)c1,RMWDOIVEJBVREE-UHFFFAOYSA-N
rxn:2:115253:145209,Cc1cc(-c2ccc(C(C)NCc3nc4c([nH]3)CCC4)s2)cc2cnn(C)c12,FWFBOTHHMTWCJV-UHFFFAOYSA-N
rxn:2:104820:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCOc4nccs4)s3)c12,LCFOYQQWOZNLFE-UHFFFAOYSA-N
rxn:2:67623:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cncc(-c2cncs2)c1,XSLOPSALTVFNFM-UHFFFAOYSA-N
rxn:2:86464:96812,CC(=O)c1cc(CCCSC(C)NCc2csc3c2CCCO3)cs1,QZSXIQDCZNBNJH-UHFFFAOYSA-N
rxn:2:93529:145209,Cc1ccccc1Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)[nH]c1C,RLTWUTJXTSZLNA-UHFFFAOYSA-N
rxn:2:100588:111069,CC(=O)c1cc(C#CCCSC(C)NCC2CCc3[nH]cnc3C2)cs1,ZWCIPBNHQBKIFS-UHFFFAOYSA-N
rxn:2:122125:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nnc1C,MAFZCTIOZOONCX-UHFFFAOYSA-N
rxn:2:125010:74375,CC(Nc1cc(S(C)(=O)=O)ncn1)c1ccnc2ccsc12,MUFDKPHZGPQZBH-UHFFFAOYSA-N
rxn:2:86646:116388,CC(=O)c1cc(C#CCSC(C)NCCc2[nH]ncc2C(C)C)cs1,PPGQPUCNENMVAP-UHFFFAOYSA-N
rxn:2:114693:145209,Cc1cc(-c2ccc(C(C)NCc3cn4nc(C5CC5)ccc4n3)s2)cc2cnn(C)c12,OSYBWYROPBSRCH-UHFFFAOYSA-N
rxn:2:108627:145209,Cc1cccc2[nH]cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c12,GZKHKJFPKYWPRL-UHFFFAOYSA-N
rxn:2:81249:145209,Cc1cc(-c2ccc(C(C)NCc3nccc(C4CC4)n3)s2)cc2cnn(C)c12,WXTOXYNUBTUKFT-UHFFFAOYSA-N
rxn:2:66624:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C4CC(C)C4)cs3)s2)cc2cnn(C)c12,ZWOIWXHYFNPPIZ-UHFFFAOYSA-N
rxn:2:116178:145452,COc1ccccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HKTPBRHZHVVPOU-UHFFFAOYSA-N
rxn:2:121614:145209,Cc1cc(-c2ccc(C(C)NCCc3nc(-c4cc(C5CC5)on4)no3)s2)cc2cnn(C)c12,HBTVDUGSRRLBNR-UHFFFAOYSA-N
rxn:2:103715:145452,Cc1ccc2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)cn2n1,KKIMYRCWJUUBRH-UHFFFAOYSA-N
rxn:2:77548:145209,Cc1cc(-c2ccc(C(C)NCc3cccc(C4CC4)n3)s2)cc2cnn(C)c12,OSFNXCIUPWHJFW-UHFFFAOYSA-N
rxn:2:142328:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CCCN(c2cc(C)nc3ncnn23)C1,LXWCYPWMDCVABL-UHFFFAOYSA-N
rxn:2:116747:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc(C(C)C)n1,NVOVRIMBUGGDMB-UHFFFAOYSA-N
rxn:2:102789:145209,CCc1cnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)s1,USKRBZVLVTWUGH-UHFFFAOYSA-N
rxn:2:135254:145209,Cc1cc(-c2ccc(C(C)NCc3nc(CCC4CCCCC4)cs3)s2)cc2cnn(C)c12,IXZWVVMHOFEPFM-UHFFFAOYSA-N
rxn:2:107268:145209,CCc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)ncc1OC1CC1,GWLJTFJHGJBKBI-UHFFFAOYSA-N
rxn:2:66891:145209,Cc1cc(-c2ccc(C(C)NCc3ncc(C4CCCC4)s3)s2)cc2cnn(C)c12,JAQQVDJGGCRSRB-UHFFFAOYSA-N
rxn:2:93081:164352,CC(NC1CCN(c2ncnc3c2CCC3)C1)SCC#Cc1cccc2c1CCC2=O,NVLQNUSOWABCHS-UHFFFAOYSA-N
rxn:2:108452:145209,Cc1cc(-c2ccc(C(C)NCc3cc4n(C)ccn4n3)s2)cc2cnn(C)c12,YTAFCRUPSWYWEC-UHFFFAOYSA-N
rxn:2:98863:145209,Cc1cc(-c2ccc(C(C)NCCOc3cccnn3)s2)cc2cnn(C)c12,IQWXXYZDXLXIFZ-UHFFFAOYSA-N
rxn:2:112858:74107,CC(=O)c1cccc(C2CC2CSC(C)NCc2cc(C3CC3)cs2)n1,YACUJJNQTZGFIK-UHFFFAOYSA-N
rxn:2:118833:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2c(s1)CCCC2,ZRRLTTBUAAOXDI-UHFFFAOYSA-N
rxn:2:108169:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4nccs4)s3)c12,PHZJZKUXVWYFJB-UHFFFAOYSA-N
rxn:2:81401:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4ccon4)s3)c12,DWYZDNHFLAMYQH-UHFFFAOYSA-N
rxn:2:76649:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C(C)C)on3)s2)cc2cnn(C)c12,OUJSJADYWARWLM-UHFFFAOYSA-N
rxn:2:123289:158710,COc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n[nH]1,STACDTCFWHCTSN-UHFFFAOYSA-N
rxn:2:97610:84519,CC(=O)c1ccc(C#CCCSC(C)NCC2CCc3cn[nH]c3C2)s1,ZESZHOMXWWYWJV-UHFFFAOYSA-N
rxn:2:91597:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4ncco4)s3)c12,NVNCDZSVEYDERA-UHFFFAOYSA-N
rxn:2:80330:145209,Cc1cc(-c2ccc(C(C)NCCc3cn(C)cn3)s2)cc2cnn(C)c12,VINFFWZUBPYDIF-UHFFFAOYSA-N
rxn:2:91466:117630,CC(=O)c1ccc(CCCSC(C)NCc2n[nH]c3c2CCC3C)s1,JJDMVVIHZHJSFL-UHFFFAOYSA-N
rxn:2:163763:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc(-c5ccc6cc[nH]c6c5)[nH]n4)s3)c12,OOUUAOULIWIYJV-UHFFFAOYSA-N
rxn:2:94596:145209,Cc1cc(C)n2nc(NC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2n1,YQGNSQMHGMLZGN-UHFFFAOYSA-N
rxn:2:119718:145209,CCn1ccn2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc12,MXQFYJRFLDWXMV-UHFFFAOYSA-N
rxn:2:108866:145209,Cc1cc(-c2ccc(C(C)NCc3coc(-c4cccs4)n3)s2)cc2cnn(C)c12,ZRJYWIICVNIOKF-UHFFFAOYSA-N
rxn:2:73585:145209,Cc1cc(-c2ccc(C(C)NCCCc3c[nH]cn3)s2)cc2cnn(C)c12,MFWBLODDCVFRQX-UHFFFAOYSA-N
rxn:2:70200:145209,Cc1c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nn2c1CCCC2,OGIHORKZCDKMDG-UHFFFAOYSA-N
rxn:2:107516:145209,CCCc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)co1,PKAVLDCHFMLAEG-UHFFFAOYSA-N
rxn:2:100303:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc(C)c(C)n2)s1,TWDSUCLAUOAXSI-UHFFFAOYSA-N
rxn:2:140276:133780,CC(=O)c1ccc(C#CCSC(C)NCCCc2c(C)n[nH]c2C)s1,ODZUSWINNYZFAW-UHFFFAOYSA-N
rxn:2:123969:145209,Cc1cnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c(C)n1,ABWKEIJEXMSXGP-UHFFFAOYSA-N
rxn:2:74510:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1c[nH]c2nccc(C)c12,FSXLIGDEDLDQBR-UHFFFAOYSA-N
rxn:2:114027:129388,CC(=O)c1ccc(CCCSC(C)NCc2cc3[nH]ccc3s2)nc1,JBLVMHCCUJKQNN-UHFFFAOYSA-N
rxn:2:141710:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2nc3c(s2)CCCC3)s1,QDAMOSCFAGWCBW-UHFFFAOYSA-N
rxn:2:85935:145209,CCc1[nH]ncc1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,LCWHWRAQXCJQFO-UHFFFAOYSA-N
rxn:2:130801:171510,CCC(NCCc1nncn1C1CC1)c1ccc(-c2ccc3ncsc3c2)s1,PZQPFMZAMULXIL-UHFFFAOYSA-N
rxn:2:91909:117630,CC(=O)c1ccc(CCCSC(C)NCC#Cc2cscc2C)s1,HCPDUMDSHGNXRX-UHFFFAOYSA-N
rxn:2:111551:158710,CC#Cc1ccnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,RRCWFKLDSHRMFA-UHFFFAOYSA-N
rxn:2:108710:158710,CCc1ncnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,XNJYJMBMNBPUON-UHFFFAOYSA-N
rxn:2:114027:153985,CC(NCc1cc2[nH]ccc2s1)SCC1CC1c1ccc2c(c1)CCC2=O,UIUBFAOIZDATOY-UHFFFAOYSA-N
rxn:2:132632:145209,COc1sc(C)cc1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,FVWFJAKBPDMEAT-UHFFFAOYSA-N
rxn:2:73576:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4c[nH][nH]c4=O)s3)c12,HODHKWWDJCWQCS-UHFFFAOYSA-N
rxn:2:106432:145209,Cc1cc(-c2ccc(C(C)NCCCC3CCC4CC34)s2)cc2cnn(C)c12,YWTMSNGCLYRKQW-UHFFFAOYSA-N
rxn:2:123563:145209,COc1nccc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,BIVUUTVLGSHPLT-UHFFFAOYSA-N
rxn:2:109670:117630,CC(=O)c1ccc(CCCSC(C)NCC#Cc2ccsc2C)s1,JRENBKWXEAUXRQ-UHFFFAOYSA-N
rxn:2:141164:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc5c(=O)[nH]ncc5[nH]4)s3)c12,WOPYPGYAHZSCBN-UHFFFAOYSA-N
rxn:2:113551:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C(C)C)co3)s2)cc2cnn(C)c12,LONADSWGRWSNDW-UHFFFAOYSA-N
rxn:2:93632:125672,CC(=O)c1ccc(C2CC2CCSC(C)NCc2nc3c(s2)CSCC3)s1,OSVXIQWCGBDERN-UHFFFAOYSA-N
rxn:2:120171:96812,CC(=O)c1cc(CCCSC(C)NCC(F)(F)c2n[nH]c3c2CCC3)cs1,JOPFLRMAQGTYGL-UHFFFAOYSA-N
rxn:2:69486:94960,CC(NCc1cc2sccc2s1)SCCCc1ccc2c(c1)CCC2=O,CXEOGAJWXOCCQI-UHFFFAOYSA-N
rxn:2:67886:145209,Cc1cc(-c2ccc(C(C)NCc3csc(N(C)C)n3)s2)cc2cnn(C)c12,WFNZMAQETOFQIV-UHFFFAOYSA-N
rxn:2:86583:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncncn4)s3)c12,DOZBOTZNVTWNHX-UHFFFAOYSA-N
rxn:2:130155:145209,Cc1cc(-c2ccc(C(C)NCCOC3CCSCC3)s2)cc2cnn(C)c12,WSXOIIIQHUXPPA-UHFFFAOYSA-N
rxn:2:77319:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2nc3c(s2)CC(C)CC3)s1,KBBLYKJINGVHOV-UHFFFAOYSA-N
rxn:2:122468:145209,Cc1cc(-c2ccc(C(C)NCCCCc3cscn3)s2)cc2cnn(C)c12,BPOJSZRUAITPPM-UHFFFAOYSA-N
rxn:2:76683:171510,CCC(NCC1CC1c1c[nH]c(C)n1)c1ccc(-c2ccc3ncsc3c2)s1,PXCPATVGHYJFOG-UHFFFAOYSA-N
rxn:2:132889:145209,Cc1cc(-c2ccc(C(C)NCc3nnc(C(C)C)s3)s2)cc2cnn(C)c12,OOWSWQGLPIVUJH-UHFFFAOYSA-N
rxn:2:140657:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncc5cc[nH]c5n4)s3)c12,OQBMWYUKMAFPNZ-UHFFFAOYSA-N
rxn:2:136440:116388,CC(=O)c1cc(C#CCSC(C)NCCc2[nH]nc3c2CCCC3)cs1,KFGAOBWBXXPICG-UHFFFAOYSA-N
rxn:2:72203:158710,Cc1ccsc1C#CCNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,DVEHQVMVWAKJBB-UHFFFAOYSA-N
rxn:2:137014:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncc5[nH]nnc5n4)s3)c12,XJEYZHUXXKABSC-UHFFFAOYSA-N
rxn:2:107862:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1ccnc2[nH]ccc12,KEHWRUQZMWAASU-UHFFFAOYSA-N
rxn:2:104820:145209,Cc1cc(-c2ccc(C(C)NCCOc3nccs3)s2)cc2cnn(C)c12,JPEIARDPUMVOPY-UHFFFAOYSA-N
rxn:2:77319:117630,CC(=O)c1ccc(CCCSC(C)NCc2nc3c(s2)CC(C)CC3)s1,UMADBCPOKCADHW-UHFFFAOYSA-N
rxn:2:138881:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2cn3c(C)csc3n2)s1,VKGNALWMVFMGNE-UHFFFAOYSA-N
rxn:2:87584:111069,CCc1c(CNC(C)SCCC#Cc2csc(C(C)=O)c2)cnc2c1CCC2,LVWIZRXSSWNKOT-UHFFFAOYSA-N
rxn:2:66391:145209,Cc1cc2[nH]c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc2s1,NXPFBRLSRIOVLB-UHFFFAOYSA-N
rxn:2:124433:158710,Cc1ccc(C#CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c(C)n1,GCBNJWSNOHXYKS-UHFFFAOYSA-N
rxn:2:98299:145209,Cc1cc(-c2ccc(C(C)NCc3n[nH]c4c3CCC4)s2)cc2cnn(C)c12,HLRNEWRKLXEXGE-UHFFFAOYSA-N
rxn:2:133330:158710,COCc1cc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n[nH]1,IFLNTTXZRMGSET-UHFFFAOYSA-N
rxn:2:69952:145209,CCC(C)(C)c1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)co1,DWFQHKNVHVOAAH-UHFFFAOYSA-N
rxn:2:122532:145209,Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)sc1C(C)(F)F,DTKONEGEVCMTNR-UHFFFAOYSA-N
rxn:2:81146:158710,Cc1nn(C)c(C)c1C#CCNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,KKHZCNZOKKJMIG-UHFFFAOYSA-N
rxn:2:88840:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(CCN5CCSCC5)n4)s3)c12,WWPGXTYZJFWQEL-UHFFFAOYSA-N
rxn:2:96633:145209,COc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)ccc1C,CXBMKZPJFREXHP-UHFFFAOYSA-N
rxn:2:85733:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)Nc4cc(-c5cn(C)cn5)[nH]n4)s3)c12,ZKAUYDMLWZSYSN-UHFFFAOYSA-N
rxn:2:91952:145209,Cc1csc2ccc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc12,LASFIFZZXWIABS-UHFFFAOYSA-N
rxn:2:95129:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2cn3cc(C)sc3n2)s1,QSIMLFFRLMYFMB-UHFFFAOYSA-N
rxn:2:75588:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C(C)(C)C)cs3)s2)cc2cnn(C)c12,LOZDRQBXKRXQAY-UHFFFAOYSA-N
rxn:2:89790:133780,CCc1c(CNC(C)SCC#Cc2ccc(C(C)=O)s2)cnc2c1CCCC2,UOXLNXUDBFBJIM-UHFFFAOYSA-N
rxn:2:119869:158710,Cc1cc(C)c(C#CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)cc1C,LHSNJYYGKPQCQU-UHFFFAOYSA-N
rxn:2:97860:145209,CCCc1[nH]cnc1CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,BTJQFBIWNMXZJH-UHFFFAOYSA-N
rxn:2:78768:145209,Cc1cc(-c2ccc(C(C)NCc3nccc(C(C)C)n3)s2)cc2cnn(C)c12,OZCLOVDSLMEBNT-UHFFFAOYSA-N
rxn:2:76367:145209,Cc1cc(-c2ccc(C(C)NCCc3cn4ncsc4n3)s2)cc2cnn(C)c12,QHMJUNHKPZNJDZ-UHFFFAOYSA-N
rxn:2:94990:145209,COc1ccc2c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c[nH]c2n1,MWJFGMDXGVAPKN-UHFFFAOYSA-N
rxn:2:87065:145209,CCCc1n[nH]cc1CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,HVNCTEVOWAUKRR-UHFFFAOYSA-N
rxn:2:100197:145209,Cc1cc(-c2ccc(C(C)NCc3ccnc(C(C)C)c3)s2)cc2cnn(C)c12,ZAMPZFWMBWZDNT-UHFFFAOYSA-N
rxn:2:138190:145209,Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc2ccccc12,QHMLPRCRZMIMCS-UHFFFAOYSA-N
rxn:2:136506:145209,Cc1cc(-c2ccc(C(C)NCc3nccc(N(C)C)n3)s2)cc2cnn(C)c12,XYRVULPYPVLGIB-UHFFFAOYSA-N
rxn:2:120761:145209,CCc1c(C)nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1C,XRPQELSTKISHGX-UHFFFAOYSA-N
rxn:2:93015:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C(C)(C)C)no3)s2)cc2cnn(C)c12,NFIXQIKGVHXODO-UHFFFAOYSA-N
rxn:2:90533:158710,COc1cc(C)ccc1-c1cc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n[nH]1,GXMPMOHAROWSJS-UHFFFAOYSA-N
rxn:2:118607:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3nccc4sccc34)s2)cc2cnn(C)c12,KFIMQCPJVCABON-UHFFFAOYSA-N
rxn:2:127199:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4cc(=O)[nH]c(C5CC5)n4)s3)c12,CSVHBBSXDFFHNA-UHFFFAOYSA-N
rxn:2:68754:145209,CCOc1ccccc1-c1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)on1,DQGDJHPJFLNZGB-UHFFFAOYSA-N
rxn:2:91466:145209,Cc1cc(-c2ccc(C(C)NCc3n[nH]c4c3CCC4C)s2)cc2cnn(C)c12,UCGIQDHKTCIQCU-UHFFFAOYSA-N
rxn:2:88737:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(C5CC6CCC5C6)n4)s3)c12,ZZOJLEAWVIFKSR-UHFFFAOYSA-N
rxn:2:70932:145209,Cc1ccc2[nH]c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2c1C,VVTLBJHWVKOADA-UHFFFAOYSA-N
rxn:2:123282:155530,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2cccc3ncoc23)cn1,XTSHXXZQWAWNSW-UHFFFAOYSA-N
rxn:2:125845:74665,CC(CCc1ccc(C(C)(C)C)cc1)Nc1n[nH]c(=O)c(=O)[nH]1,PLQCJLBMJJKWQF-UHFFFAOYSA-N
rxn:2:156787:143753,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3cccc4c(=O)[nH]cnc34)cn2)nc(C2CC2)n1,KLAMEXDXANQTHI-UHFFFAOYSA-N
rxn:2:122024:113274,CC(NCCc1nc2ccncc2[nH]1)c1cccc(-c2cccnc2)n1,XIZLOEDUWLHTPQ-UHFFFAOYSA-N
rxn:2:125217:91807,CCc1cccnc1C(C)NC1CCN(c2ccnc(C3CC3)n2)C1,HLPVVPBUSBZJDP-UHFFFAOYSA-N
rxn:2:123282:146832,COc1ccc2c(-c3ccc(C(C)Nc4n[nH]c5nc(C6CC6)ccc45)nc3)ccnc2c1,WMILUDDPLCBNMD-UHFFFAOYSA-N
rxn:2:127741:170361,CCCc1cc(CNC(C)c2ccc(C)c(-c3ccc4ncccc4c3)c2)nn1CC,YSHPAGIOXNFBAY-UHFFFAOYSA-N
rxn:2:66299:150703,CCn1cccc1-c1noc(CCNC(C)c2ccc3cc(OC)ccc3c2)n1,HCCDWCCUMQGSLZ-UHFFFAOYSA-N
rxn:2:113939:67083,c1ccc(CC2CC(Nc3cncc(-c4ccncc4)n3)C2)cc1,OBZUEXHZWQMJOA-UHFFFAOYSA-N
rxn:2:156787:162517,Cc1oncc1-c1cc(CNC(COc2cccc3c(=O)[nH]ccc23)c2ccccc2)nc(C2CC2)n1,UMLXGQJYVZZYHB-UHFFFAOYSA-N
rxn:2:125845:73139,CCCc1ccccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,QWXZPUUEHBPGJE-UHFFFAOYSA-N
rxn:2:125845:109966,CC(C)CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCCO2,VDVDGCBBYKBDKR-UHFFFAOYSA-N
rxn:2:125845:162252,Cc1ccc(C#Cc2ccccc2C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,JIWGJLHOSHIXAB-UHFFFAOYSA-N
rxn:2:156787:161750,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3cnc4[nH]ccc4c3)cn2)nc(C2CC2)n1,LQCFDTZORMHPOC-UHFFFAOYSA-N
rxn:2:122024:172658,Cc1nc2cc(-c3ccc4oc(C(C)NCCc5nc6ccncc6[nH]5)cc4c3)ccc2o1,OBFBPMVBYIANJC-UHFFFAOYSA-N
rxn:2:125845:149005,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ncccc1-c1ccc2c(c1)CC2,QFBWQCQLUGSZTJ-UHFFFAOYSA-N
rxn:2:105957:155530,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4cccc5ncoc45)cn3)c12,VGZGUUNIFRPJIL-UHFFFAOYSA-N
rxn:2:110900:171534,COc1ccc(-c2ccc3oc(C(C)NCc4cnc(C)c(OC5CC5)c4)cc3c2)cc1,RHYONKNYZLKDAZ-UHFFFAOYSA-N
rxn:2:125845:90008,CCCN(C)CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC2,ODEJVGOVJJZFLO-UHFFFAOYSA-N
rxn:2:125845:101977,CC(C)(C)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC2,AXDYGEPPRKLECV-UHFFFAOYSA-N
rxn:2:129325:137698,COc1cc(C)ccc1C#CCNC(C)SCCCc1ccc2c(c1)C(=O)CC2,KRTVYNHLDKCCDW-UHFFFAOYSA-N
rxn:2:127937:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2cc3c(s2)CSC3)s1,SKIOCDSBQZEGPE-UHFFFAOYSA-N
rxn:2:167592:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4cnc5[nH]c(=O)oc5c4)s3)c12,RBPHCMYMSRNIAL-UHFFFAOYSA-N
rxn:2:81609:145209,Cc1cc(-c2ccc(C(C)NCCSc3nncn3C)s2)cc2cnn(C)c12,OXIAITLHIQJKIR-UHFFFAOYSA-N
rxn:2:69319:145452,CC1CCc2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)cn2C1,SDHPZDHNPRBBEG-UHFFFAOYSA-N
rxn:2:114914:148983,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)s3)cn2c1,XAJIQLBNEDJSJI-UHFFFAOYSA-N
rxn:2:69540:145452,CC(NCCOc1ccn2nccc2n1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,DCIXFXNNWPSMDA-UHFFFAOYSA-N
rxn:2:80952:145209,Cc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(N(C)C)n1,QVTAZPOULKCLCZ-UHFFFAOYSA-N
rxn:2:123543:145209,Cc1cc(-c2ccc(C(C)NCc3cn4ncsc4n3)s2)cc2cnn(C)c12,WWDMNKQGZHPAGN-UHFFFAOYSA-N
rxn:2:78196:145209,Cc1cc(C2CC2)nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,ONAGFCLZFCSCEV-UHFFFAOYSA-N
rxn:2:124807:145452,Cc1ccc2nc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)cn2c1,LUKHOPOZFRHMAB-UHFFFAOYSA-N
rxn:2:109683:145209,Cc1cc(-c2ccc(C(C)NCCc3nc(C(C)C)co3)s2)cc2cnn(C)c12,CBKGEURZEKSVHJ-UHFFFAOYSA-N
rxn:2:129325:161666,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cnc3ncnn3c2)s1,VIFNKJPPGMGQGT-UHFFFAOYSA-N
rxn:2:120479:145209,Cc1cc(-c2ccc(C(C)NCc3nc(-c4cccs4)n[nH]3)s2)cc2cnn(C)c12,QEAHHFYOMSESRX-UHFFFAOYSA-N
rxn:2:75454:145209,CCCC(C)c1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cs1,CTWUPEWCMFBMQO-UHFFFAOYSA-N
rxn:2:74753:145452,CC(C)c1ccccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,JAIVHRFXDLXOKR-UHFFFAOYSA-N
rxn:2:67009:145209,COc1ccnc(C#CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,VGGROHBFVCDNIK-UHFFFAOYSA-N
rxn:2:155437:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CCN(c2cc(C)nc3ncnn23)CC1,YOBWRADXSBMMEM-UHFFFAOYSA-N
rxn:2:69319:145209,Cc1cc(-c2ccc(C(C)NCc3cn4c(n3)CCC(C)C4)s2)cc2cnn(C)c12,RDYMTARAURPWBO-UHFFFAOYSA-N
rxn:2:113313:164352,CC(NC1CCN(c2ncnc3sccc23)C1)SCC#Cc1cccc2c1CCC2=O,OVUTXHPZMUJSRB-UHFFFAOYSA-N
rxn:2:67813:145452,COc1cccnc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,SYSGCGKHZZUNIF-UHFFFAOYSA-N
rxn:2:125457:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C)n4c3CCCC4)s2)cc2cnn(C)c12,BNBWKHALLWVKTH-UHFFFAOYSA-N
rxn:2:131515:145209,Cc1cc(-c2ccc(C(C)NCc3cc(-c4ccoc4)nc(C4CC4)n3)s2)cc2cnn(C)c12,ZXGAPLDMNUMOTG-UHFFFAOYSA-N
rxn:2:115155:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3ccnn3C)s2)cc2cnn(C)c12,TUOMUHOGIITCPD-UHFFFAOYSA-N
rxn:2:128429:145209,Cc1cc(-c2ccc(C(C)NCc3ccc4c(c3)N(C)CCC4)s2)cc2cnn(C)c12,RIIKVMWWMFREKW-UHFFFAOYSA-N
rxn:2:115230:145209,Cc1cc(-c2ccc(C(C)NCc3cn4c(n3)CCCC4)s2)cc2cnn(C)c12,LTLNMCBJRZHFMH-UHFFFAOYSA-N
rxn:2:131213:133780,CC(=O)c1ccc(C#CCSC(C)NCc2ccc3sncc3c2)s1,AWYGFOKKMFKGCB-UHFFFAOYSA-N
rxn:2:136613:145209,Cc1cc2cnc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2[nH]1,LHBIXMXGHOWPNC-UHFFFAOYSA-N
rxn:2:113981:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc(OCC5CC5)c5[nH]cnc5n4)s3)c12,LBCZFWKILZBETJ-UHFFFAOYSA-N
rxn:2:95477:145209,CCc1cc(C)nc(CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,VVYYVCNXWQTJCF-UHFFFAOYSA-N
rxn:2:120009:145209,COC(C)c1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cs1,UQYCHESDRGMSKW-UHFFFAOYSA-N
rxn:2:142150:158710,CSc1nccc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,ZWPWCXNDEGCNLO-UHFFFAOYSA-N
rxn:2:115463:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C4CCCS4)[nH]n3)s2)cc2cnn(C)c12,MHYUIJKTCZQWMP-UHFFFAOYSA-N
rxn:2:91466:133780,CC(=O)c1ccc(C#CCSC(C)NCc2n[nH]c3c2CCC3C)s1,IXDNMNFKMSISHC-UHFFFAOYSA-N
rxn:2:107651:130954,c1ncc(NC2CCC3(CC2)CSC3)o1,YPQFXTZGJQDVKH-UHFFFAOYSA-N
rxn:2:89146:117630,CC(=O)c1ccc(CCCSC(C)NCCC2CCCCCC2)s1,JMWPZBXXEJXDTL-UHFFFAOYSA-N
rxn:2:80106:117630,CC(=O)c1ccc(CCCSC(C)NCc2[nH]nc3c2CCC3)s1,GWYJUBRJYLYFDK-UHFFFAOYSA-N
rxn:2:113103:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncnc5[nH]cnc45)s3)c12,YYOKMMQZCAXPOJ-UHFFFAOYSA-N
rxn:2:106194:133780,CC(=O)c1ccc(C#CCSC(C)NCc2n[nH]c3c2C(C)CC3)s1,AIEZSYKGJQSWBA-UHFFFAOYSA-N
rxn:2:93935:66968,CC(=O)c1cc(C2CC2CCSC(C)NCc2c[nH]c3c(C)cccc23)cs1,YGJPDQCVBFPHBE-UHFFFAOYSA-N
rxn:2:163066:145452,COc1ccc(C)cc1Cc1nc(CNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)cs1,BFSFSCKFXFQNNU-UHFFFAOYSA-N
rxn:2:109670:158710,Cc1sccc1C#CCNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,HJNFBMTVJMETHG-UHFFFAOYSA-N
rxn:2:72200:145209,Cc1cc(-c2ccc(C(C)NCCCc3nnc[nH]3)s2)cc2cnn(C)c12,DAYNWFNITGLAJF-UHFFFAOYSA-N
rxn:2:81556:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc5nn[nH]c5cn4)s3)c12,IQQXLQWTCLOHAA-UHFFFAOYSA-N
rxn:2:75840:117630,CC(=O)c1ccc(CCCSC(C)NCC#Cc2ccsc2)s1,HXVXRYRQSXBNLJ-UHFFFAOYSA-N
rxn:2:138827:145209,CCc1n[nH]cc1CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,PJJOKNSDJNOIMT-UHFFFAOYSA-N
rxn:2:134205:158710,CSCCCn1ccnc1NC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,VCAMHKXYXOKVBP-UHFFFAOYSA-N
rxn:2:91909:151299,Cc1cscc1C#CCNC(C)c1ccc(-c2ccc3nccn3c2C)s1,KSXOXCZOLSKCEI-UHFFFAOYSA-N
rxn:2:93935:67210,CC(=O)c1cccc(C#CCCSC(C)NCc2c[nH]c3c(C)cccc23)n1,SRERNTXOKMAMIK-UHFFFAOYSA-N
rxn:2:99276:158710,CCc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)ncc1C,GGXQDJROMBQHQQ-UHFFFAOYSA-N
rxn:2:108327:158710,CSCCCn1cnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,TYVKSMWPTVTYPV-UHFFFAOYSA-N
rxn:2:116575:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(CCC(C)C)n4)s3)c12,FTLUILVLGGUTCM-UHFFFAOYSA-N
rxn:2:91678:158710,CCCC(C)n1cnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,AHOHNFBPTLMJRV-UHFFFAOYSA-N
rxn:2:104668:151299,Cc1ccncc1C#CCNC(C)c1ccc(-c2ccc3nccn3c2C)s1,VZSJUESPKWWEEZ-UHFFFAOYSA-N
rxn:2:128716:158710,CCCOc1ccnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,CGEBCUMCBOHTCH-UHFFFAOYSA-N
rxn:2:108627:78267,CC(=O)c1sccc1C1CC1CCSC(C)NCc1c[nH]c2cccc(C)c12,GBNAFCUWDCJRFW-UHFFFAOYSA-N
rxn:2:106194:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2n[nH]c3c2C(C)CC3)s1,VILFPYJDMVINSW-UHFFFAOYSA-N
rxn:2:93935:73124,CC(=O)c1cncc(C#CCCSC(C)NCc2c[nH]c3c(C)cccc23)c1,ZBFCKVSEFRYCPR-UHFFFAOYSA-N
rxn:2:84280:158710,CCC(C)Cn1ccnc1NC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,QFAWLQDTJRDYTH-UHFFFAOYSA-N
rxn:2:95129:125672,CC(=O)c1ccc(C2CC2CCSC(C)NCc2cn3cc(C)sc3n2)s1,OTBMWRSTSRKVPU-UHFFFAOYSA-N
rxn:2:106493:151299,Cc1c(-c2ccc(C(C)NCc3c[nH]c(C(C)(C)C)n3)s2)ccc2nccn12,MNVWXJIQUDEUFO-UHFFFAOYSA-N
rxn:2:93632:153985,CC(NCc1nc2c(s1)CSCC2)SCC1CC1c1ccc2c(c1)CCC2=O,HHZJXBWSHZWKBZ-UHFFFAOYSA-N
rxn:2:98252:158710,CCCCCn1cnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,TZJPVBREECNZNH-UHFFFAOYSA-N
rxn:2:66393:86158,CCc1cccc2c(CNC(C)SCCC3CC3c3cccc(C(C)=O)n3)c[nH]c12,KPNNGROCXQJWSN-UHFFFAOYSA-N
rxn:2:108627:133780,CC(=O)c1ccc(C#CCSC(C)NCc2c[nH]c3cccc(C)c23)s1,KCVYFJWQRVZUTM-UHFFFAOYSA-N
rxn:2:98626:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCC#Cc4ccc(OC)nc4OC)s3)c12,WPVPIGZTUNCXDE-UHFFFAOYSA-N
rxn:2:86444:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4c[nH]c(C5CCCC5)n4)s3)c12,WXIXHUASDADEEH-UHFFFAOYSA-N
rxn:2:110156:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4c[nH]nc4C4CC4)s3)c12,AXDXICYVQKRNQZ-UHFFFAOYSA-N
rxn:2:120224:86618,COc1cc2cc[nH]c2cc1CNC(C)SCCCCc1cccc2c1CCC2=O,BDKPKKYJFSBKPA-UHFFFAOYSA-N
rxn:2:120224:81863,COc1cc2cc[nH]c2cc1CNC(C)SCCCCc1ccc2c(c1)OCCC2=O,VACDSISPXMYAAK-UHFFFAOYSA-N
rxn:2:67171:117630,CC(=O)c1ccc(CCCSC(C)NCCc2cc(C)ns2)s1,GNIIOAIAJBFAMY-UHFFFAOYSA-N
rxn:2:120224:86158,COc1cc2cc[nH]c2cc1CNC(C)SCCC1CC1c1cccc(C(C)=O)n1,XLSVMEHOZCTRAE-UHFFFAOYSA-N
rxn:2:108627:137698,Cc1cccc2[nH]cc(CNC(C)SCCCc3ccc4c(c3)C(=O)CC4)c12,CKMJQFJZXZXCOR-UHFFFAOYSA-N
rxn:2:67171:116388,CC(=O)c1cc(C#CCSC(C)NCCc2cc(C)ns2)cs1,IJUGKWCSXQKMHT-UHFFFAOYSA-N
rxn:2:108627:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2c[nH]c3cccc(C)c23)s1,OYVHFGVMNGGWFA-UHFFFAOYSA-N
rxn:2:120224:131210,COc1cc2cc[nH]c2cc1CNC(C)SCCCc1ccc2c(c1)OCCC2=O,KWYAUTMEJCGVCT-UHFFFAOYSA-N
rxn:2:96697:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCC#Cc4cccc5[nH]ccc45)s3)c12,AHENRVCCJILDMR-UHFFFAOYSA-N
rxn:2:107997:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4nc[nH]c4C4CCC4)s3)c12,UNTXQIYOAWSTMB-UHFFFAOYSA-N
rxn:2:93935:133780,CC(=O)c1ccc(C#CCSC(C)NCc2c[nH]c3c(C)cccc23)s1,HNSRCJGXTODVRR-UHFFFAOYSA-N
rxn:2:120224:111242,COc1cc2cc[nH]c2cc1CNC(C)SCCCCc1ccc2c(c1)C(=O)CCC2,LYAFTZMXQWQKIR-UHFFFAOYSA-N
rxn:2:120224:148717,COc1cc2cc[nH]c2cc1CNC(C)SCCC1CC1c1ccc2c(c1)CCC2=O,AGBFBQMCMCHZTF-UHFFFAOYSA-N
rxn:2:69203:117630,CC(=O)c1ccc(CCCSC(C)NCCc2nccc3cc[nH]c23)s1,YAHPEFKBOZFPMW-UHFFFAOYSA-N
rxn:2:66393:96812,CCc1cccc2c(CNC(C)SCCCc3csc(C(C)=O)c3)c[nH]c12,ODRMREGJCXVQOK-UHFFFAOYSA-N
rxn:2:138881:117380,Cc1csc2nc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CC4)cn12,WQGBSIHVQCCPSK-UHFFFAOYSA-N
rxn:2:138881:129212,Cc1csc2nc(CNC(C)SCCCCc3ccc4c(c3)CCC4=O)cn12,KATKETNJEVOFSG-UHFFFAOYSA-N
rxn:2:106194:125672,CC(=O)c1ccc(C2CC2CCSC(C)NCc2n[nH]c3c2C(C)CC3)s1,ITTIKBWTJWUMCR-UHFFFAOYSA-N
rxn:2:68471:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc5n(n4)CCC5)s3)c12,NLWAKPGQSYNWHO-UHFFFAOYSA-N
rxn:2:120324:117630,CCc1sc(CNC(C)SCCCc2ccc(C(C)=O)s2)nc1C,GNTSYFPUYKQYAN-UHFFFAOYSA-N
rxn:2:101442:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C(C)C)no3)s2)cc2cnn(C)c12,FJUPAWGZJMFCTL-UHFFFAOYSA-N
rxn:2:95127:117630,CC(=O)c1ccc(CCCSC(C)NCCc2cnn3c2CC(F)(F)C3)s1,YMLGBNSSDZQYJK-UHFFFAOYSA-N
rxn:2:108627:108558,CC(=O)c1cncc(CCCSC(C)NCc2c[nH]c3cccc(C)c23)c1,NYCKNMFEWTXFOP-UHFFFAOYSA-N
rxn:2:132632:133780,COc1sc(C)cc1CNC(C)SCC#Cc1ccc(C(C)=O)s1,VCWVCURVJUSQPY-UHFFFAOYSA-N
rxn:2:133667:158710,COc1cnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc1OC,CEOLIKAMKOQWGM-UHFFFAOYSA-N
rxn:2:68882:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3ccsc3n2)s1,ZDVPFTOMBWVULV-UHFFFAOYSA-N
rxn:2:133718:116388,CC(=O)c1cc(C#CCSC(C)NCC(F)(F)c2ccnc3[nH]ccc23)cs1,KZRAWDQXJMJGPT-UHFFFAOYSA-N
rxn:2:114168:145209,Cc1cc(-c2ccc(C(C)NCCCOc3cc[nH]n3)s2)cc2cnn(C)c12,SRIIDNTUGQITDE-UHFFFAOYSA-N
rxn:2:95129:108313,CC(=O)c1sccc1CCCSC(C)NCc1cn2cc(C)sc2n1,YBBJBYNKDQERHX-UHFFFAOYSA-N
rxn:2:73713:168163,Cc1cncnc1-c1ccc(C(C)NCCCCc2cnc3cc[nH]c3c2)s1,DEEJLTAJQMWILY-UHFFFAOYSA-N
rxn:2:86887:111069,CC(=O)c1cc(C#CCCSC(C)NCc2csc3c2CCSC3)cs1,KWLVYSYDNRUJRD-UHFFFAOYSA-N
rxn:2:133166:133780,CC(=O)c1ccc(C#CCSC(C)NCc2n[nH]c3c2CCCCC3)s1,OURVSCSMDMBDOR-UHFFFAOYSA-N
rxn:2:114027:67210,CC(=O)c1cccc(C#CCCSC(C)NCc2cc3[nH]ccc3s2)n1,DIPXDULZTXUGMJ-UHFFFAOYSA-N
rxn:2:95129:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2cn3cc(C)sc3n2)s1,FQOLPCBBHRSEJJ-UHFFFAOYSA-N
rxn:2:129325:149880,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3n[nH]c(=O)n3n2)s1,NDPRNSTZKAZRQM-UHFFFAOYSA-N
rxn:2:129325:167920,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3n[nH]c(C)c3c2)s1,XQWRGPMLCRFIHF-UHFFFAOYSA-N
rxn:2:129325:146827,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cc(C)[nH]c(=O)c2)s1,PEGLVHXIARHMMR-UHFFFAOYSA-N
rxn:2:129325:117380,COc1cc(C)ccc1C#CCNC(C)SCCCCc1ccc2c(c1)C(=O)CC2,YZGZEYHJSOXEKY-UHFFFAOYSA-N
rxn:2:69022:151299,Cc1c(-c2ccc(C(C)NCCCCc3ncc[nH]3)s2)ccc2nccn12,FRHXBZKRAFSZQQ-UHFFFAOYSA-N
rxn:2:108169:151299,Cc1c(-c2ccc(C(C)NCC#Cc3nccs3)s2)ccc2nccn12,NIEQXNVALIJPOP-UHFFFAOYSA-N
rxn:2:129325:166336,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2c(OC)cn[nH]c2=O)s1,YIYPMPUXJSWPCB-UHFFFAOYSA-N
rxn:2:66393:158710,CCc1cccc2c(CNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)c[nH]c12,GZXQVMUAUDLIAW-UHFFFAOYSA-N
rxn:2:129325:147106,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3c(c2)ncn3C)s1,GLRRYZNUNBHWDG-UHFFFAOYSA-N
rxn:2:120472:151299,Cc1cnccc1C#CCNC(C)c1ccc(-c2ccc3nccn3c2C)s1,VWPUJCKJWNDLLC-UHFFFAOYSA-N
rxn:2:104368:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cnc5[nH]cnc5c4)s3)c12,GOTLZBHOIDFHRB-UHFFFAOYSA-N
rxn:2:77609:145209,CCc1cccc2oc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc12,GBECUQLGIWOBJT-UHFFFAOYSA-N
rxn:2:127234:145209,CSCc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cs1,QLJNUFZTTSLOLO-UHFFFAOYSA-N
rxn:2:100752:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C(C)(C)C)c[nH]3)s2)cc2cnn(C)c12,IIPLUEBDPUBJDY-UHFFFAOYSA-N
rxn:2:123804:145209,Cc1cccc(OCCCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,HLRCSNFRYMSJTO-UHFFFAOYSA-N
rxn:2:152275:145209,Cc1nn(Cc2ccccc2C2CC2)cc1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,YFXVMQRBCPYVKB-UHFFFAOYSA-N
rxn:2:123914:145209,CCCc1cnc2c(NC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cnn2c1,TXPRSZYDDIVWDP-UHFFFAOYSA-N
rxn:2:132918:145209,Cc1cccc2cnc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc12,YMCQCAHPXSZDBU-UHFFFAOYSA-N
rxn:2:98626:158710,COc1ccc(C#CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c(OC)n1,LDMKSUXHTBZGEC-UHFFFAOYSA-N
rxn:2:101284:145209,COc1cnc(SCCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1,XOWXARBFDSBNEZ-UHFFFAOYSA-N
rxn:2:138171:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4c(OC5CCC5)nc[nH]c4=O)s3)c12,RJDCXDMMSFNJNP-UHFFFAOYSA-N
rxn:2:71353:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc(-c5nccs5)n[nH]4)s3)c12,AQHLQRLDQWWTEU-UHFFFAOYSA-N
rxn:2:123961:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCCc4c[nH]c5cccc(C)c45)s3)c2c1,MDSLXDJFKHSHBF-UHFFFAOYSA-N
rxn:2:106194:117630,CC(=O)c1ccc(CCCSC(C)NCc2n[nH]c3c2C(C)CC3)s1,QQMWCTTUBOISID-UHFFFAOYSA-N
rxn:2:134310:145209,CCc1cnc2c(NC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cnn2c1,MUHWJEQLBOJOAS-UHFFFAOYSA-N
rxn:2:91466:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2n[nH]c3c2CCC3C)s1,JAOFFOBNGZFJBD-UHFFFAOYSA-N
rxn:2:127937:145209,Cc1cc(-c2ccc(C(C)NCc3cc4c(s3)CSC4)s2)cc2cnn(C)c12,CSWVYWGAQGEKTR-UHFFFAOYSA-N
rxn:2:163066:145209,COc1ccc(C)cc1Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cs1,JDGSOYRYZHGEGM-UHFFFAOYSA-N
rxn:2:120726:133780,CC(=O)c1ccc(C#CCSC(C)NCc2cnc3c(c2C(C)C)CCC3)s1,PQAKJOIKSWMVQD-UHFFFAOYSA-N
rxn:2:112504:145209,Cc1[nH]c(=O)c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c2occc12,VBTRROQXBSJFHF-UHFFFAOYSA-N
rxn:2:85253:145209,CCc1cccc(C)c1OCCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,GBLLERLOXYPFLG-UHFFFAOYSA-N
rxn:2:156787:80853,Cc1oncc1-c1cc(CNC(C)c2nccc3cc[nH]c23)nc(C2CC2)n1,ZWBIZYRDZLYDGX-UHFFFAOYSA-N
rxn:2:125845:77025,CC(CCCc1ccccc1)Nc1n[nH]c(=O)c(=O)[nH]1,OVXFPYWNVSRXMD-UHFFFAOYSA-N
rxn:2:156787:160133,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3ccc4c[nH]c(=O)cc4c3)cn2)nc(C2CC2)n1,HEPCMJLMONZJHL-UHFFFAOYSA-N
rxn:2:125845:155157,Cc1cccc(C(C#Cc2ccccc2)Nc2n[nH]c(=O)c(=O)[nH]2)c1,AFRBDMSLNUWWPS-UHFFFAOYSA-N
rxn:2:125217:107140,Cc1ccoc1C(CC(C)C)NC1CCN(c2ccnc(C3CC3)n2)C1,RKSABTXNYSRZPY-UHFFFAOYSA-N
rxn:2:123282:171866,CC(C)C(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc3ncccc3c2)cc1,XXLLAGKSWSZQQX-UHFFFAOYSA-N
rxn:2:125217:76464,Cc1nccc(C(C)NC2CCN(c3ccnc(C4CC4)n3)C2)c1C,MPFIQVXZOPEXAS-UHFFFAOYSA-N
rxn:2:83258:167649,CC(NCCCc1nccn1-c1ccncc1)c1ncc(-c2ccc3ncccc3c2)cn1,GWFBGLXGANHEQL-UHFFFAOYSA-N
rxn:2:125845:72504,CC(C)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(n1)CCCC2,QRDRONSOMDUHIS-UHFFFAOYSA-N
rxn:2:127741:169125,CCCc1cc(CNC(C)c2cc3cc(-c4ccc5nc(C)oc5c4)ccc3o2)nn1CC,ZZGIJYKBNKDPCV-UHFFFAOYSA-N
rxn:2:125845:79566,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCO2,ZWHFKNDYDNDSPW-UHFFFAOYSA-N
rxn:2:127741:155222,CCCc1cc(CNC(C)c2ccc(-c3ccc4n[nH]nc4c3)cn2)nn1CC,ZUDRBLONVLCGPF-UHFFFAOYSA-N
rxn:2:127741:167649,CCCc1cc(CNC(C)c2ncc(-c3ccc4ncccc4c3)cn2)nn1CC,GGIJNIMRJHRHFX-UHFFFAOYSA-N
rxn:2:125845:171930,CC(C)(C)c1ccc(C#CC(Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc2)cc1,GEEDHRLUWUSUHN-UHFFFAOYSA-N
rxn:2:100318:67083,O=c1nc(NC2CC(Cc3ccccc3)C2)cn[nH]1,VUGDKJGPCKVRAD-UHFFFAOYSA-N
rxn:2:125217:93240,CC(CC(C)(C)C(C)(C)C)NC1CCN(c2ccnc(C3CC3)n2)C1,HBJOEKBFOUYIQI-UHFFFAOYSA-N
rxn:2:123282:155222,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc3n[nH]nc3c2)cn1,VSILKPJQPPOSCQ-UHFFFAOYSA-N
rxn:2:66299:152053,CCn1cccc1-c1noc(CCNC(C)c2cc(-c3ccnc(OC)c3)ccn2)n1,OBIQCDMYBNYUDB-UHFFFAOYSA-N
rxn:2:125845:88169,CC(C)C(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCO2,MUKRWDHPPAQENM-UHFFFAOYSA-N
rxn:2:127741:169414,CCCc1cc(CNC(C)c2cc3cc(-c4ccc(C)o4)ccc3o2)nn1CC,KEOPUFJKINMSQV-UHFFFAOYSA-N
rxn:4:196177:229338,Cc1cc(S(N)(=O)=O)cc(-c2ccns2)c1F,XFJISGBBFXANKC-UHFFFAOYSA-N
rxn:4:217293:228351,N#Cc1cnc2[nH]cc(-c3cc(-n4ccnc4)cs3)c2c1Cl,KCCUIAOBFYTREZ-UHFFFAOYSA-N
rxn:4:207305:229205,CCc1csc(-c2cc(OC)cc3c(C#N)nccc23)c1,NNXWTLLMVTUMNU-UHFFFAOYSA-N
rxn:4:195160:223919,CN(C(=O)c1ccc(-c2cc(F)cc([N+](=O)[O-])c2Cl)cc1Cl)C1CCCCC1,VGSUZUGNZZILHM-UHFFFAOYSA-N
rxn:4:207305:229079,COc1cc(-c2csc(C3CC3)n2)c2ccnc(C#N)c2c1,JPAUPWRTWHFXBX-UHFFFAOYSA-N
rxn:4:212428:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2c(c1)-n1c(noc1=O)CO2,CVCBVKLXSIVADA-UHFFFAOYSA-N
rxn:4:195160:223920,CN(C(=O)c1ccc(-c2cc(F)cc([N+](=O)[O-])c2Cl)c(Cl)c1)C1CCCCC1,GQMNHGCCYVNLMR-UHFFFAOYSA-N
rxn:4:210459:227630,Cc1cc(-c2cc(-c3cnccn3)cs2)c2ccnc(C#N)c2c1Cl,JDQNTVASTAFCFA-UHFFFAOYSA-N
rxn:4:203013:223919,CN(C(=O)c1ccc(-c2cc(C#N)n(CC3CC3)c2)cc1Cl)C1CCCCC1,MFRYAUNZPGKDLV-UHFFFAOYSA-N
rxn:4:210459:228355,Cc1cc(-c2cc(-n3cccn3)cs2)c2ccnc(C#N)c2c1Cl,FIHBENZVJJALDK-UHFFFAOYSA-N
rxn:4:216026:227779,COc1cc(-c2cc([N+](=O)[O-])cc(F)c2F)c2c(C#N)cnn2c1,YQWPGWSGICYRGF-UHFFFAOYSA-N
rxn:4:182898:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(Cl)c2c(c1)CCC2,MSBYPQHQJVBAPW-UHFFFAOYSA-N
rxn:4:198788:229009,Fc1ccc2c(-c3cc(C4CC4)cs3)cnc(Cl)c2c1,VPILLEFEWAVQBU-UHFFFAOYSA-N
rxn:4:210290:229321,O=[N+]([O-])c1cnc2c(F)cc(-c3ccoc3Cl)cc2c1Cl,BCGOALDOSFJOPV-UHFFFAOYSA-N
rxn:4:207305:228563,COc1cc(-c2cc(CC(C)C)cs2)c2ccnc(C#N)c2c1,QZKFUPDOAQUZBD-UHFFFAOYSA-N
rxn:4:201458:228563,CCN(CC)S(=O)(=O)c1cncc(-c2cc(CC(C)C)cs2)c1Cl,OXJZUFMDWQNHLF-UHFFFAOYSA-N
rxn:4:212428:227101,Cc1cc(-c2ccc3c(c2)-n2c(noc2=O)CO3)c(Cl)cc1C1CC1,ALSDYKDBQJFPPH-UHFFFAOYSA-N
rxn:4:178767:226814,O=C(c1c(-c2cnc(-c3ccco3)nc2Cl)ccc(Cl)c1F)C(F)F,UKAJHOPGFXJCBI-UHFFFAOYSA-N
rxn:4:218179:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cnc2cnc(Cl)[nH]c1-2,HBXMLHHYQVUKTK-UHFFFAOYSA-N
rxn:4:214547:226356,COc1cc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)c(Cl)cc1C1CC1,NBYIIXXURDXCPU-UHFFFAOYSA-N
rxn:4:194935:229009,C#Cc1cc(Cl)c(-c2cc(C3CC3)cs2)cn1,UIVLAMHWCDMCRF-UHFFFAOYSA-N
rxn:4:207305:227630,COc1cc(-c2cc(-c3cnccn3)cs2)c2ccnc(C#N)c2c1,PIFBVGTVIIUAHH-UHFFFAOYSA-N
rxn:4:202872:226931,Cc1ccc2ncccc2c1-c1ccc(CC#N)c([N+](=O)[O-])c1,CIHOSUUSTBWGPL-UHFFFAOYSA-N
rxn:4:217298:227555,CCOc1c(Cl)ccc(-c2c[nH]c3c(C#N)ncc(F)c23)c1F,BJFUQGWDSHNZPS-UHFFFAOYSA-N
rxn:4:206432:229330,O=S(=O)(c1cncc(-c2ccsc2)c1Cl)N1CCCC1,PKGDTCRVTCOZSC-UHFFFAOYSA-N
rxn:4:203107:228424,COc1cc(F)c(Cl)cc1-c1cncc(OS(=O)(=O)N(C)C)c1,SBXDIELHSOOHCK-UHFFFAOYSA-N
rxn:4:191914:228562,CCC(=O)c1cc(-c2cc(C(C)CC)cs2)cnc1F,IXQDHNQANWDQEO-UHFFFAOYSA-N
rxn:4:201456:225323,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C(F)(F)F)c3c(cnn3C)c2)c1,CXFIJBXBALIVAC-UHFFFAOYSA-N
rxn:4:195723:229338,NS(=O)(=O)c1ccc(F)c(-c2ccns2)c1F,VXNKUXQTOOSKSY-UHFFFAOYSA-N
rxn:4:218072:228026,Cn1ncc2ccc(-c3c[nH]c4ncc(Cl)nc34)cc21,YNWWOEAYVZBRSF-UHFFFAOYSA-N
rxn:4:217293:227091,N#Cc1cnc2[nH]cc(-c3cncc(C4CCCC4)c3)c2c1Cl,DJYLXTCUFFLNBA-UHFFFAOYSA-N
rxn:4:217293:226991,CCC(C)Cc1cncc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,XDYKKQRSRJHSMI-UHFFFAOYSA-N
rxn:4:202895:223367,N#CCc1cc(-c2cnc3[nH]ccc3c2F)cc(F)c1[N+](=O)[O-],SRJRQJWEHYYNNG-UHFFFAOYSA-N
rxn:4:218072:227536,CCOc1cc(-c2c[nH]c3ncc(Cl)nc23)c(F)cc1F,LFLKDXYIANJNAC-UHFFFAOYSA-N
rxn:4:206432:229325,O=S(=O)(c1cncc(-c2cscc2Cl)c1Cl)N1CCCC1,GHYRZYPATYVDDC-UHFFFAOYSA-N
rxn:4:206404:229322,O=S(=O)(c1cncc(-c2sccc2Cl)c1)N1CCCC1,UOUAQAXEKDGWIQ-UHFFFAOYSA-N
rxn:4:199127:228563,CC(C)Cc1csc(-c2cncc3c2CCC(F)C3=O)c1,XRRGVWCDQLDGQC-UHFFFAOYSA-N
rxn:4:199127:229322,O=C1c2cncc(-c3sccc3Cl)c2CCC1F,LEHQXMLXOOUGOP-UHFFFAOYSA-N
rxn:4:185819:223320,COC(=O)Cc1cc(C#N)c(F)c(-c2cc(C)cc3[nH]ncc23)c1,ZJADMYFFEOVENK-UHFFFAOYSA-N
rxn:4:206463:229313,Cc1cc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)sn1,WRJAKINNXYEHQR-UHFFFAOYSA-N
rxn:4:210006:225138,N#Cc1nccc2c(-c3ccn(-c4ccnc(C5CC5)c4)n3)cccc12,AVUFMXUHZMVATB-UHFFFAOYSA-N
rxn:4:191398:229009,O=C(c1cc(-c2cc(C3CC3)cs2)cnc1F)C(F)F,XAYIVXBCSVOFCU-UHFFFAOYSA-N
rxn:4:191398:228562,CCC(C)c1csc(-c2cnc(F)c(C(=O)C(F)F)c2)c1,CVWHDMSHQVRZND-UHFFFAOYSA-N
rxn:4:205353:227422,N#CC1(c2cncc(-c3cc(-c4cccnc4)cs3)c2)CC1,AWBBPCQZFMWQED-UHFFFAOYSA-N
rxn:4:218105:228259,COc1cc(C)cc(-c2ccc3cnc(Cl)nn23)c1F,ARKJNWHRAKOOEY-UHFFFAOYSA-N
rxn:4:207304:225138,COc1ccc(-c2ccn(-c3ccnc(C4CC4)c3)n2)c2ccnc(C#N)c12,PMPILZPMMKZBFD-UHFFFAOYSA-N
rxn:4:191398:228563,CC(C)Cc1csc(-c2cnc(F)c(C(=O)C(F)F)c2)c1,JBKLANAVOXNEHN-UHFFFAOYSA-N
rxn:4:206463:229010,CC(C)c1csc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)c1,XGRFYYOWQRCHDZ-UHFFFAOYSA-N
rxn:4:206463:229331,O=S(=O)(c1cncc(-c2cccs2)c1)N1CCC(F)(F)C1,VWMNVOJZAZRUSV-UHFFFAOYSA-N
rxn:4:206463:229009,O=S(=O)(c1cncc(-c2cc(C3CC3)cs2)c1)N1CCC(F)(F)C1,GEPOSUSVJXWATR-UHFFFAOYSA-N
rxn:4:198416:227630,Clc1ncc(-c2cc(-c3cnccn3)cs2)c2sccc12,KWEQLFRMYPYOJY-UHFFFAOYSA-N
rxn:4:191768:226931,COc1c(Cl)cc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],PMLBIOLXWXCDPL-UHFFFAOYSA-N
rxn:4:203107:228213,CN(C)S(=O)(=O)Oc1cncc(-c2cc(-n3cccc3)cs2)c1,QDQBYVWFHHNMNE-UHFFFAOYSA-N
rxn:4:203107:228018,CN(C)S(=O)(=O)Oc1cncc(-c2cc(F)cc(C3CC3)c2)c1,UMUMHKVUYHWLPT-UHFFFAOYSA-N
rxn:4:218072:226800,Fc1cnc(-n2cccn2)cc1-c1c[nH]c2ncc(Cl)nc12,BWAOMWGIWGONFG-UHFFFAOYSA-N
rxn:4:218072:227675,COc1cc(-c2c[nH]c3ncc(Cl)nc23)c(F)c(F)c1C,KLTWCEHRUHLNDL-UHFFFAOYSA-N
rxn:4:217293:227213,CCCCSc1cncc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,PSFSVPBMDIIVPJ-UHFFFAOYSA-N
rxn:4:202895:223366,N#CCc1cc(-c2cc(Cl)c3cn[nH]c3c2)cc(F)c1[N+](=O)[O-],LTIZWRAYLZNVCM-UHFFFAOYSA-N
rxn:4:207974:226776,COC(=O)c1cc(-c2scnc2C#N)cc(Cl)c1F,QYOODFHTPXZUEJ-UHFFFAOYSA-N
rxn:4:195713:229338,NS(=O)(=O)c1cc(-c2ccns2)c(F)cc1Cl,WHTSDNDRDWCEID-UHFFFAOYSA-N
rxn:4:218072:228164,CCOc1cc(-c2c[nH]c3ncc(Cl)nc23)ccc1Cl,UNDAIQMYNSRLAW-UHFFFAOYSA-N
rxn:4:217293:229009,N#Cc1cnc2[nH]cc(-c3cc(C4CC4)cs3)c2c1Cl,IGJVQKQNUWAJCD-UHFFFAOYSA-N
rxn:4:217293:228562,CCC(C)c1csc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,ZHHXZAQDQAGGGM-UHFFFAOYSA-N
rxn:4:217293:227392,N#Cc1cnc2[nH]cc(-c3cncc(-n4cccc4)c3)c2c1Cl,AULXNRJDPYFAPM-UHFFFAOYSA-N
rxn:4:217293:228092,CCN(CC)c1csc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,VARNXMWMQOFASZ-UHFFFAOYSA-N
rxn:4:188721:229088,CC(=O)c1csc(-c2cnc(Cl)c(OCC3CC3)c2)c1,BHQSHVKXBOZDCS-UHFFFAOYSA-N
rxn:4:217293:227309,CCC(C)c1cc(-c2c[nH]c3ncc(C#N)c(Cl)c23)cc(F)n1,YFPUOMIWPVBPJE-UHFFFAOYSA-N
rxn:4:217293:227316,CC(C)Cc1cc(-c2c[nH]c3ncc(C#N)c(Cl)c23)cc(F)n1,UXMDQPJSYRCLJV-UHFFFAOYSA-N
rxn:4:217245:226881,COc1c(F)c(F)c(-c2c[nH]c3cncc(C#N)c23)c(F)c1F,VGKCHNONJJZZED-UHFFFAOYSA-N
rxn:4:218072:228390,COc1cc(-c2c[nH]c3ncc(Cl)nc23)c(F)cc1Cl,QBQJAWAWKICFHT-UHFFFAOYSA-N
rxn:4:196140:229205,CCc1csc(-c2cc(C)cc(S(N)(=O)=O)c2)c1,GVBASNLSMAKHDY-UHFFFAOYSA-N
rxn:4:217293:228091,CCN(CC)c1ccc(-c2c[nH]c3ncc(C#N)c(Cl)c23)s1,WOINZIDVINQHNI-UHFFFAOYSA-N
rxn:4:186347:223325,Cc1n[nH]c2cccc(-c3cc(F)c(OCC(C)C)c([N+](=O)[O-])c3)c12,QBCSUPVEQLZYHM-UHFFFAOYSA-N
rxn:4:217293:227404,N#Cc1cnc2[nH]cc(-c3cc(N4CCCCC4)cs3)c2c1Cl,SVNQETLFBFJOIX-UHFFFAOYSA-N
rxn:4:191986:226931,CCc1ccc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],HJGQSZLTMQGQHY-UHFFFAOYSA-N
rxn:4:218072:225918,CCOC(=O)c1cc(-c2c[nH]c3ncc(Cl)nc23)c(F)cc1Cl,SSRRHWSTHGKNFR-UHFFFAOYSA-N
rxn:4:217293:226039,CCc1nn(S(=O)(=O)N(C)C)cc1-c1c[nH]c2ncc(C#N)c(Cl)c12,JBLXMEZIYHRBQV-UHFFFAOYSA-N
rxn:4:211432:228390,COc1cc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1Cl,UUXBJWDZXOVGBV-UHFFFAOYSA-N
rxn:4:202895:228751,N#CCc1cc(-c2ccc(Cl)cc2C#N)cc(F)c1[N+](=O)[O-],ALJYCKTVUCQWHU-UHFFFAOYSA-N
rxn:4:218072:227541,CCOc1cc(F)c(-c2c[nH]c3ncc(Cl)nc23)cc1F,HIJUSRDFKQINBS-UHFFFAOYSA-N
rxn:4:218072:228269,COc1cc(-c2c[nH]c3ncc(Cl)nc23)c(F)cc1C,HGSSJWRSEIBRIT-UHFFFAOYSA-N
rxn:4:217293:227645,N#Cc1cnc2[nH]cc(-c3ccc(-c4ccncn4)s3)c2c1Cl,VSASCXILLNSUAC-UHFFFAOYSA-N
rxn:4:218072:227368,Clc1cnc2[nH]cc(-c3ccc(Cl)c(OC4CC4)c3)c2n1,PGUJDOAPTBCECU-UHFFFAOYSA-N
rxn:4:218072:226039,CCc1nn(S(=O)(=O)N(C)C)cc1-c1c[nH]c2ncc(Cl)nc12,GCKCDDRLUAOBAV-UHFFFAOYSA-N
rxn:4:188753:223328,COC(=O)c1c(C#N)ccc(-c2cnc3[nH]cc(C)c3c2)c1C,WTNBDABKDUPTHW-UHFFFAOYSA-N
rxn:4:196112:225349,CCCOc1c(F)c(F)c(-c2cc(C)c(C)c([N+](=O)[O-])c2)c(F)c1F,YESOBHBIFPURNO-UHFFFAOYSA-N
rxn:4:186020:223319,COC(=O)c1cc(OC)c(C#N)c(-c2cc(C)c3[nH]ncc3c2)c1,CNFGITCMFLGGIQ-UHFFFAOYSA-N
rxn:4:192476:227283,CCC(C)c1cncc(-c2cc(C#N)nc(C3CC3)c2)c1,HQFLNIGQPUHXJK-UHFFFAOYSA-N
rxn:4:181980:229157,Cc1cc(-c2ccnc(C#N)n2)cc(-c2ccccc2)c1F,DIIMMHIBLAYIER-UHFFFAOYSA-N
rxn:4:196433:229110,Cc1cc(-c2ccnc(F)c2C)cc(-c2cnco2)c1F,UCEMGXQTGSFXQV-UHFFFAOYSA-N
rxn:4:195624:227178,Cc1cc(-c2cccc3cnc(Cl)cc23)cc([N+](=O)[O-])c1F,NXTSNKXTDUYYPS-UHFFFAOYSA-N
rxn:4:188770:223319,COC(=O)c1cc(C#N)cc(-c2cc(C)c3[nH]ncc3c2)c1C,XYUMVBPEAIWJJQ-UHFFFAOYSA-N
rxn:4:197761:227026,CC(C)c1ccc(-c2ccc(C#N)c(C3CC3)c2)c2cnc(Cl)cc12,IDEWJVGLMMVKLX-UHFFFAOYSA-N
rxn:4:195616:227178,Cc1c(F)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],SQEOFGLDYARRMU-UHFFFAOYSA-N
rxn:4:188608:226937,CCOc1ccc(-c2cccc3c(C)nccc23)c(F)c1[N+](=O)[O-],ZIXQRGAFPLOUJZ-UHFFFAOYSA-N
rxn:4:191768:227178,COc1c(Cl)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],VNMUJUAAADLYOF-UHFFFAOYSA-N
rxn:4:212256:228893,Cc1cc(-c2cccc([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,FNMVDYBCVCBBRU-UHFFFAOYSA-N
rxn:4:202849:227342,COC(=O)c1cc(-c2ccc(C(=O)OC)c(C)c2)c(C#N)[nH]1,KGNQMIVYCUTVDY-UHFFFAOYSA-N
rxn:4:201265:227997,COC(=O)c1cc(-c2cc(C3CC3)ccc2F)cc(C#N)c1[N+](=O)[O-],WBLFVCGMIYDOST-UHFFFAOYSA-N
rxn:4:199107:227780,Cc1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)c2cc(Cl)ncc12,GCRAMYLKKAEXPL-UHFFFAOYSA-N
rxn:4:199457:228579,CCOC(=O)Cc1ccc(-c2cc(C)ccc2C#N)c(C#N)c1[N+](=O)[O-],BWQVCAJITAOQOI-UHFFFAOYSA-N
rxn:4:216026:227783,COc1cc(-c2cc([N+](=O)[O-])c(F)cc2F)c2c(C#N)cnn2c1,UZFQXWCVISBZCW-UHFFFAOYSA-N
rxn:4:199107:228215,Cc1ccc(-c2ccc(C)c3cnc(Cl)cc23)c(F)c1C#N,AWCKWWLRECIMSI-UHFFFAOYSA-N
rxn:4:201250:228207,COC(=O)c1cc(C#N)cc(-c2cc(C3CC3)cnc2F)c1[N+](=O)[O-],IAQDGRNGSLESGP-UHFFFAOYSA-N
rxn:5:181068:229224:228419,CCn1nccc1-c1cccc(OC)c1-c1cc(F)c(SC)cc1F,CSIZLXQFPUEUHM-UHFFFAOYSA-N
rxn:5:182506:229224:228419,CCn1nccc1-c1cccc(C)c1-c1cc(F)c(SC)cc1F,RWHUPUJXNCHXMF-UHFFFAOYSA-N
rxn:5:181072:229224:228419,CCn1nccc1-c1cccc(SC)c1-c1cc(F)c(SC)cc1F,WIDMTJVFLIUYCU-UHFFFAOYSA-N
rxn:5:178993:229224:228419,CCOc1cccc(-c2ccnn2CC)c1-c1cc(F)c(SC)cc1F,IHIZZWHACKSERA-UHFFFAOYSA-N
rxn:5:194936:229230:228778,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1cccc(OC)c1F,HVOJQVQGEPOYDA-UHFFFAOYSA-N
rxn:5:176998:229224:228419,CCn1nccc1-c1cccc(OCC2CC2)c1-c1cc(F)c(SC)cc1F,WPOANZZLLIMRBL-UHFFFAOYSA-N
rxn:5:194936:227507:228883,C#Cc1ncc(-c2cccc(C=C[N+](=O)[O-])c2)cc1-c1cc(C#N)cnc1F,GVIWEHJOPOFFIE-UHFFFAOYSA-N
rxn:5:194936:228351:229255,C#Cc1ncc(-c2cc(-n3ccnc3)cs2)cc1-c1ccncc1F,VEJDONVZAIJZGC-UHFFFAOYSA-N
rxn:5:194936:223460:228577,C#Cc1ncc(-c2c[nH]c(C)n2)cc1-c1cncc(C#CC)c1,OIPUZZQRMGWTGV-UHFFFAOYSA-N
rxn:5:194936:223343:229177,C#Cc1ncc(-c2ccc3c(c2)NC(=O)C3)cc1-c1c(F)cncc1F,AUJOXBZUOYPGDP-UHFFFAOYSA-N
rxn:5:194936:223464:228833,C#Cc1ncc(-c2cc[nH]c2)cc1-c1c(F)ccc(C)c1F,ORXPRIAZFCGCRD-UHFFFAOYSA-N
rxn:5:182507:228791:228688,CCOc1cnccc1-c1cccc(C)c1-c1ccc(SC)cc1F,KYSWWPDWHIZSJK-UHFFFAOYSA-N
rxn:5:194947:229295:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnn2C)cc1F,UCFMAMGAQJBKRN-UHFFFAOYSA-N
rxn:5:179174:229224:228419,CCn1nccc1-c1cccc(/C=C/OC)c1-c1cc(F)c(SC)cc1F,BEAPESYNXVVECE-PKNBQFBNSA-N
rxn:5:194936:227506:228883,C#Cc1ncc(-c2cccc(/C=C/[N+](=O)[O-])c2)cc1-c1cc(C#N)cnc1F,GVIWEHJOPOFFIE-VOTSOKGWSA-N
rxn:5:194936:228351:228375,C#Cc1ncc(-c2cc(-n3ccnc3)cs2)cc1-c1c(F)ccc(C#N)c1F,BNCSKROLEVPSPT-UHFFFAOYSA-N
rxn:5:194936:223113:229177,C#Cc1ncc(-c2ccc3c(c2)C(C)(C)C(=O)N3)cc1-c1c(F)cncc1F,SJSRKLDTLHSIQU-UHFFFAOYSA-N
rxn:5:194947:228497:228419,CSc1cc(F)c(-c2c(C#N)cccc2-c2ccnn2CC(F)(F)F)cc1F,GFZDQHKEUMSBIF-UHFFFAOYSA-N
rxn:5:195077:228319:228009,COc1nccc(-c2cccc([N+](=O)[O-])c2-c2ccc(C3CC3)c(F)c2)c1OC,NWJGMIQKZQJGPP-UHFFFAOYSA-N
rxn:5:194936:223464:229140,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(F)c1F,LDQIVMPZUPVQGK-UHFFFAOYSA-N
rxn:5:181279:228503:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc2c(c1)CCC2,OMHXKBVUEYEIMJ-UHFFFAOYSA-N
rxn:5:194936:229054:228999,C#Cc1cncc(-c2cc(-c3csc(COC)c3)cnc2C#C)c1,UIFGHYHZYKFUTE-UHFFFAOYSA-N
rxn:5:179203:228711:229338,CCC(=O)c1cc(-c2ccns2)cc(-c2cc(C)cnc2C#N)c1,QATJMFNYFZOLOD-UHFFFAOYSA-N
rxn:5:194936:223379:223423,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cccc(C=NO)c1,KWYTVHLIXKWSAT-UHFFFAOYSA-N
rxn:5:194947:228319:229002,COc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2OC)cc1,OMLAEZVOECMMGI-UHFFFAOYSA-N
rxn:5:181279:228009:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,LCKAZCAKJBGFIJ-UHFFFAOYSA-N
rxn:5:194949:228985:229100,Cc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(C)c1,UNAKFICOUXZCDH-UHFFFAOYSA-N
rxn:5:194947:228319:228525,COc1nccc(-c2cccc(C#N)c2-c2cc3ccccc3s2)c1OC,JEGAORRXKQZWQU-UHFFFAOYSA-N
rxn:5:180883:229073:228279,C#Cc1cccc(-c2ccncc2OC)c1-c1c(F)cc(CC)cc1F,XQDVZEWKEFZCOZ-UHFFFAOYSA-N
rxn:5:194949:229031:229100,Cc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(F)c1,UKPHTAJABXKYAY-UHFFFAOYSA-N
rxn:5:198417:223341:225466,CC1CCCCN1c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CC(=O)N5)sc23)cc1,IESURLYOMGOEGN-UHFFFAOYSA-N
rxn:5:181432:228791:229063,CSc1ccc(-c2c(-c3ccncc3C#N)cccc2C2CC2)c(F)c1,XYSSDCGJBFMCBS-UHFFFAOYSA-N
rxn:5:195792:228319:228429,COc1nccc(-c2cncc(C3CC3)c2-c2c(F)ccc(SC)c2F)c1OC,QAKRUESAVPCYRW-UHFFFAOYSA-N
rxn:5:180880:229314:228711,C#Cc1cc(-c2cc(C)cnc2C#N)cc(-c2scnc2C)c1,PNGJJMSMXSRTOV-UHFFFAOYSA-N
rxn:5:194936:223438:228475,C#Cc1ncc(-c2cn[nH]c2C(F)(F)F)cc1-c1cccc([N+](=O)[O-])c1F,NSMDDAQGAGQASU-UHFFFAOYSA-N
rxn:5:180883:228461:228825,C#Cc1cccc(-c2cccnc2OC(F)F)c1-c1cc(F)c(C)cc1F,BHCXZXNSRVMSKB-UHFFFAOYSA-N
rxn:5:195792:228319:228792,COc1nccc(-c2cncc(C3CC3)c2-c2ccc(SC)c(F)c2)c1OC,NQEMERPBDOBWPV-UHFFFAOYSA-N
rxn:5:195792:228319:228791,COc1nccc(-c2cncc(C3CC3)c2-c2ccc(SC)cc2F)c1OC,ZSFFOXHFOZDQTC-UHFFFAOYSA-N
rxn:5:182648:228429:228046,CSc1ccc(F)c(-c2c(-c3ccnc4c3ccn4C)ccc3sccc23)c1F,AZWMKCUQQOBYRZ-UHFFFAOYSA-N
rxn:5:180878:228792:229207,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(SC)c(F)c1,GOSNBPOTSZTQLH-UHFFFAOYSA-N
rxn:5:195792:229073:228419,COc1cnccc1-c1cncc(C2CC2)c1-c1cc(F)c(SC)cc1F,UDKRIJXRALRBHL-UHFFFAOYSA-N
rxn:5:194947:228046:229011,Cn1ccc2c(-c3cccc(C#N)c3-c3ccc(C4CC4)s3)ccnc21,BGHPRNRYUGHVSS-UHFFFAOYSA-N
rxn:5:195322:228649:228319,COc1nccc(-c2ccnc(OC)c2-c2c(C)cc(C)cc2F)c1OC,MRQMKTSQUIRCOI-UHFFFAOYSA-N
rxn:5:182654:228046:228429,CSc1ccc(F)c(-c2c(-c3ccnc4c3ccn4C)ccc3ccsc23)c1F,SECMMGXHSMOXCW-UHFFFAOYSA-N
rxn:5:180883:229207:228420,C#Cc1cccc(-c2ccnc(C)c2)c1-c1cc(F)c(SC)c(F)c1,FDWULGDWINZHHI-UHFFFAOYSA-N
rxn:5:195792:228319:228430,COc1nccc(-c2cncc(C3CC3)c2-c2c(F)cc(SC)cc2F)c1OC,OSEHUTOOCHVHEA-UHFFFAOYSA-N
rxn:5:194950:229273:228711,COc1ncsc1-c1cc(-c2cc(C)cnc2C#N)ccc1C#N,QRSJGXBRCWPYRP-UHFFFAOYSA-N
rxn:5:182643:228419:228735,COc1cncc(C)c1-c1ccc2occc2c1-c1cc(F)c(SC)cc1F,DLNLOOVTLHXELN-UHFFFAOYSA-N
rxn:5:180878:228829:229107,C#Cc1cccc(-c2c(C)cncc2F)c1-c1cc(F)c(C)c(F)c1,BKCQKFUCBZADDX-UHFFFAOYSA-N
rxn:5:181432:228792:228913,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(SC)c(F)c2)c1F,PXBYKMGFCMCFDZ-UHFFFAOYSA-N
rxn:5:195792:228319:228420,COc1nccc(-c2cncc(C3CC3)c2-c2cc(F)c(SC)c(F)c2)c1OC,ZCAMMLIEBHFIDC-UHFFFAOYSA-N
rxn:5:194949:228530:228319,COc1nccc(-c2cccc(C#N)c2-c2ccc3c(c2)OCC3)c1OC,CQSIAERFTAVNEG-UHFFFAOYSA-N
rxn:5:195792:228319:227541,CCOc1cc(F)c(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)cc1F,JRGSSLJFGDUHOU-UHFFFAOYSA-N
rxn:5:182648:228419:228046,CSc1cc(F)c(-c2c(-c3ccnc4c3ccn4C)ccc3sccc23)cc1F,FMAZZWCXRZFZMM-UHFFFAOYSA-N
rxn:5:181285:229207:228009,CCc1cccc(-c2ccnc(C)c2)c1-c1ccc(C2CC2)c(F)c1,WXPGUOOYJCIITM-UHFFFAOYSA-N
rxn:5:181279:228348:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(N(C)C)nc1F,OURYGIASOQGOJG-UHFFFAOYSA-N
rxn:5:194947:228319:228829,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(C)c(F)c2)c1OC,VMTPNYNVLFXGSA-UHFFFAOYSA-N
rxn:5:180883:229073:227980,C#Cc1cccc(-c2ccncc2OC)c1-c1ccc(C2CC2)cc1F,SOYMQTZAIFVOQS-UHFFFAOYSA-N
rxn:5:181279:228363:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cnc(N(C)C)cc1F,GPOWFSLIXORLMZ-UHFFFAOYSA-N
rxn:5:179174:228319:228532,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1ccc2sccc2c1,VORXAGIACDIZTP-JLHYYAGUSA-N
rxn:5:198417:223341:225987,O=C1Cc2cc(-c3cc4nccc(-c5ccc(N6CCCS6(=O)=O)cc5)c4s3)ccc2N1,LLHCFJUUMIUYFR-UHFFFAOYSA-N
rxn:5:194936:223414:227651,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cncc(-c2nccs2)c1,NGZCORMZZOPFNW-UHFFFAOYSA-N
rxn:5:194936:223379:227425,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cccc(-c2cncs2)c1,HSKWFGDSFIRQJZ-UHFFFAOYSA-N
rxn:5:194947:228319:228521,COc1nccc(-c2cccc(C#N)c2-c2cc(C)c(C)c(C)c2)c1OC,LXLAUGFPZYNHGO-UHFFFAOYSA-N
rxn:5:181285:228913:228009,CCc1cccc(-c2ccnc(OC)c2F)c1-c1ccc(C2CC2)c(F)c1,PYGWNFPTIAWMHE-UHFFFAOYSA-N
rxn:5:194947:223133:228009,N#Cc1cccc(-c2ccccc2N2CCNCC2)c1-c1ccc(C2CC2)c(F)c1,URBCLOOKZODMRK-UHFFFAOYSA-N
rxn:5:194947:228319:226875,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(OC(F)F)cc2F)c1OC,UPMNVJMYTFTGLN-UHFFFAOYSA-N
rxn:5:194947:228319:228403,COc1nccc(-c2cccc(C#N)c2-c2ccc(F)c(OC)c2F)c1OC,OBXRIUTXXKDBSI-UHFFFAOYSA-N
rxn:5:194947:228319:228613,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2OC)cc1F,QQIBCGNRNXAFPN-UHFFFAOYSA-N
rxn:5:194947:228319:229050,COc1nccc(-c2cccc(C#N)c2-c2cc3sccc3s2)c1OC,YTESTJHRLZRIKT-UHFFFAOYSA-N
rxn:5:194936:223468:227695,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(OC)cc([N+](=O)[O-])c1,HDGSPWQHKVNMTE-UHFFFAOYSA-N
rxn:5:194936:223468:228486,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)cc([N+](=O)[O-])c1,VGXDWIRAPACESB-UHFFFAOYSA-N
rxn:5:194936:223404:227850,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2cnccc2c1,HBUFWSKTQHVQTM-UHFFFAOYSA-N
rxn:5:194936:223404:228670,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2oncc2c1,FGPXTJFQOCAEFP-UHFFFAOYSA-N
rxn:5:194936:223404:227844,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2ncccc2c1,XJIWXZXZRGLYRO-UHFFFAOYSA-N
rxn:5:194936:223468:227919,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(OCC)c1,GHPJINIZVRQVIT-UHFFFAOYSA-N
rxn:5:194936:223468:228367,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(C)c([N+](=O)[O-])c1,VHYCCXNNPVBUEC-UHFFFAOYSA-N
rxn:5:194936:223468:228021,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(C(C)=O)c1,PFTAWKKOUXCDSC-UHFFFAOYSA-N
rxn:5:194936:223404:228534,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2ccoc2c1,NQTYJCGDBSFNBS-UHFFFAOYSA-N
rxn:5:194936:223404:223316,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2[nH]nc(C)c2c1,DYCAGOLHEBVUCA-UHFFFAOYSA-N
rxn:5:194936:223468:223232,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2cc[nH]n2)c1,UASJRIPIRJGQPT-UHFFFAOYSA-N
rxn:5:194936:223404:226157,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2ccccc2)c1,KPKJHFIFKFUFCA-UHFFFAOYSA-N
rxn:5:194936:223404:228690,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(OCC)c1,RBHHBNYKMUFBFR-UHFFFAOYSA-N
rxn:5:194936:223404:228111,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc(C#N)c(C#N)c1,AJROQXIZPJBWQT-UHFFFAOYSA-N
rxn:5:194936:223468:228648,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(C)c1F,QYFNIXVOPJAOGZ-UHFFFAOYSA-N
rxn:5:194936:223404:223235,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc(-c2cn[nH]c2)cc1,JUCVAZFVPQTKRF-UHFFFAOYSA-N
rxn:5:194936:223468:228716,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cnc(C#N)c(C)c1,UXDAMZKMDZTIEX-UHFFFAOYSA-N
rxn:5:194936:223404:225700,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2ccccc2F)c1,KOSQHWOOSDRPMJ-UHFFFAOYSA-N
rxn:5:194936:223404:223453,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccnc1,JKPMDFLSARZCPI-UHFFFAOYSA-N
rxn:5:194936:223404:225698,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2cccc(F)c2)c1,NWRIXTQFFWMUFC-UHFFFAOYSA-N
rxn:5:180883:228650:228009,C#Cc1cccc(-c2ccc3nccn3c2)c1-c1ccc(C2CC2)c(F)c1,WFPXWBIEGJBGKD-UHFFFAOYSA-N
rxn:5:194947:228319:228532,COc1nccc(-c2cccc(C#N)c2-c2ccc3sccc3c2)c1OC,FGNMPFSHIOMQBU-UHFFFAOYSA-N
rxn:5:194947:228319:228539,COc1nccc(-c2cccc(C#N)c2-c2ccc3ccsc3c2)c1OC,JGZGXDPGHQGNGD-UHFFFAOYSA-N
rxn:5:194949:229050:229100,Cc1nccc(-c2cccc(C#N)c2-c2cc3sccc3s2)c1F,BTDDWZLCWLGNBY-UHFFFAOYSA-N
rxn:5:194947:228319:228408,COc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(OC)c2OC)cc1F,GKHGADXRCQZPNI-UHFFFAOYSA-N
rxn:5:194949:227362:229100,CCOc1cc(C)cc(F)c1-c1c(C#N)cccc1-c1ccnc(C)c1F,RWMBSGDHQZGQMB-UHFFFAOYSA-N
rxn:5:181285:229283:228009,CCc1cccc(-c2ccncc2)c1-c1ccc(C2CC2)c(F)c1,NIYRANYEFSGSPC-UHFFFAOYSA-N
rxn:5:180883:229021:228824,C#Cc1cccc(-c2ccnc(C)c2C)c1-c1c(F)cc(C)cc1F,HRUKHCXNERSXRG-UHFFFAOYSA-N
rxn:5:180883:228657:228009,C#Cc1cccc(-c2cccn3nccc23)c1-c1ccc(C2CC2)c(F)c1,OIUYHAGPBYFMPS-UHFFFAOYSA-N
rxn:5:194949:228639:229100,Cc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(C)c1F,GZROYMRDGBPGLE-UHFFFAOYSA-N
rxn:5:194947:228319:228775,COc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2OC)cc1F,RPYOSAOWNDYFPQ-UHFFFAOYSA-N
rxn:5:194947:228319:228399,COc1nccc(-c2cccc(C#N)c2-c2cc(F)c(OC)c(F)c2)c1OC,AAVUTIVQQTWWPE-UHFFFAOYSA-N
rxn:5:194947:228319:229006,COc1nccc(-c2cccc(C#N)c2-c2ccc(SC)cc2)c1OC,YUAOFBPQHDUHBB-UHFFFAOYSA-N
rxn:5:181279:228231:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(N(C)C)cc1F,BFZPUILUMHNTCQ-UHFFFAOYSA-N
rxn:5:181432:228231:228319,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(N(C)C)cc2F)c1OC,MLVVCLBCURBXBU-UHFFFAOYSA-N
rxn:5:181279:228366:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cnc(N(C)C)c(F)c1,FBIDWKJTHIBQPC-UHFFFAOYSA-N
rxn:5:194947:228319:228068,COc1nccc(-c2cccc(C#N)c2-c2cc3cc(F)ccc3s2)c1OC,YGWYUEIQYCDCLY-UHFFFAOYSA-N
rxn:5:180883:229073:228408,C#Cc1cccc(-c2ccncc2OC)c1-c1cc(F)c(OC)cc1F,LHCVCSNJWHBRME-UHFFFAOYSA-N
rxn:5:180883:227849:228824,C#Cc1cccc(-c2ccnc3ccccc23)c1-c1c(F)cc(C)cc1F,SMHSZDRGUVLRRR-UHFFFAOYSA-N
rxn:5:180883:229100:228824,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1c(F)cc(C)cc1F,HXDUOVDZILOKOS-UHFFFAOYSA-N
rxn:2:89733:133780,CC(=O)c1ccc(C#CCSC(C)NCc2ccc3cc[nH]c3c2)s1,HJSOUKJXKKXRPV-UHFFFAOYSA-N
rxn:2:114914:143459,Cc1cc(C)c2nc(CNC(C)SCCC3CC3c3cccc4c3CCC4=O)cn2c1,ISJGTEUNENPDLG-UHFFFAOYSA-N
rxn:2:114914:66968,CC(=O)c1cc(C2CC2CCSC(C)NCc2cn3cc(C)cc(C)c3n2)cs1,VOSWGUCMUYTWPC-UHFFFAOYSA-N
rxn:2:114914:162007,CC(=O)c1ccc(C2CC2CCSC(C)NCc2cn3cc(C)cc(C)c3n2)cc1C,PIDZWHRNWNOZEV-UHFFFAOYSA-N
rxn:2:97743:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3c(C)cccc3n2)s1,DCSNVJZQONNHOI-UHFFFAOYSA-N
rxn:2:84444:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3c(C)c(C)sc3n2)s1,LPDMQODBBTYXQS-UHFFFAOYSA-N
rxn:2:114914:149365,Cc1cc(C)c2nc(CNC(C)SCC3CC3c3ccc4c(c3)C(=O)CC4)cn2c1,MJFYGBPYQKXBQE-UHFFFAOYSA-N
rxn:2:114914:148672,Cc1cc(C)c2nc(CNC(C)SCCC3CC3c3ccc4c(c3)C(=O)CC4)cn2c1,LZWLNJYKZSZWNR-UHFFFAOYSA-N
rxn:2:118022:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3cccc3cn2)s1,HFEJKTJJHOJHHE-UHFFFAOYSA-N
rxn:2:122648:117630,CCC1(CNC(C)SCCCc2ccc(C(C)=O)s2)N=N1,LTCCLERXGHYTCS-UHFFFAOYSA-N
rxn:2:69319:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3c(n2)CCC(C)C3)s1,QMXCFZUFTJOTTL-UHFFFAOYSA-N
rxn:2:114914:171510,CCC(NCc1cn2cc(C)cc(C)c2n1)c1ccc(-c2ccc3ncsc3c2)s1,QTYDEXNPYZPQAR-UHFFFAOYSA-N
rxn:2:114914:167705,CCn1ncc2cc(-c3cc(C(C)NCc4cn5cc(C)cc(C)c5n4)cs3)ccc21,KBFAJQATRVDDQN-UHFFFAOYSA-N
rxn:2:110424:137698,CC(NCc1cc(-c2ccc[nH]2)n[nH]1)SCCCc1ccc2c(c1)C(=O)CC2,WGECHNYOCXCXAY-UHFFFAOYSA-N
rxn:2:69319:111242,CC1CCc2nc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CCC4)cn2C1,TWLPRIOMAAMDIQ-UHFFFAOYSA-N
rxn:2:124807:133780,CC(=O)c1ccc(C#CCSC(C)NCc2cn3cc(C)ccc3n2)s1,WTQQFTYIXHZBCJ-UHFFFAOYSA-N
rxn:2:114914:153985,Cc1cc(C)c2nc(CNC(C)SCC3CC3c3ccc4c(c3)CCC4=O)cn2c1,MRGHKMDCCDYLTE-UHFFFAOYSA-N
rxn:2:136216:145209,Cc1cc(-c2ccc(C(C)NCc3noc(C4CCCC4)n3)s2)cc2cnn(C)c12,JNLVYSLVIRMNSA-UHFFFAOYSA-N
rxn:2:77323:96265,CSC1CC(Nc2oncc2C2CC2)C1,WUXXQOLXIGZNMQ-UHFFFAOYSA-N
rxn:2:66296:145452,Cc1ccc(OCCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c(C)c1,IGLUDXNEXIELBH-UHFFFAOYSA-N
rxn:2:98626:145452,COc1ccc(C#CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c(OC)n1,GKBZMTPWBVLCEM-UHFFFAOYSA-N
rxn:2:72719:145452,Cc1cccnc1OCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,KDZXXZBQZPCMPH-UHFFFAOYSA-N
rxn:2:109321:145209,Cc1cc(-c2ccc(C(C)NCc3noc(C4CCC4)n3)s2)cc2cnn(C)c12,JROAFFXUPWEWPH-UHFFFAOYSA-N
rxn:2:157350:109669,CC(=O)c1ccccc1C#CCSC(C)NCC1CCN(c2cc(C)cc3ncnn23)CC1,SLAIVOIPNYPUNI-UHFFFAOYSA-N
rxn:2:135604:168965,COc1nc(CNC(C)c2ccc(-c3cccc(-c4cnco4)c3)s2)ccc1C1CC1,IWKXHHOBCKGPGB-UHFFFAOYSA-N
rxn:2:82083:145209,Cc1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cc(CC2CC2)n1,IMFOMEKCXZCMAF-UHFFFAOYSA-N
rxn:2:76644:145452,Cc1ccccc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,PKAFIDBDXMIAQL-UHFFFAOYSA-N
rxn:2:114914:148810,Cc1cc(C)c2nc(CNC(C)c3csc(-c4ccc5c(cnn5C)c4)c3)cn2c1,IWIXCKJXKWPZDK-UHFFFAOYSA-N
rxn:2:98626:157188,COc1ccc(C#CCNC(C)c2ccc(-c3ccnc(C)c3OC)s2)c(OC)n1,KDLVBWCLCQLBMI-UHFFFAOYSA-N
rxn:2:136201:145209,CCOc1cccc2[nH]cc(CCNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c12,UQIJHSHFQUFVPU-UHFFFAOYSA-N
rxn:2:107315:145209,CCc1c[nH]c2cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)ccc12,GLFYFVXWARSOEO-UHFFFAOYSA-N
rxn:2:114914:168965,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cccc(-c5cnco5)c4)s3)cn2c1,UJFBWAJYFCOITF-UHFFFAOYSA-N
rxn:2:118749:145209,Cc1cc(-c2ccc(C(C)NCc3noc(CCC4CCCCC4)n3)s2)cc2cnn(C)c12,VFGVOQISYZUMGZ-UHFFFAOYSA-N
rxn:2:81146:145209,Cc1nn(C)c(C)c1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,SGTGGQIQSRESQN-UHFFFAOYSA-N
rxn:2:79586:145452,Cc1ccc(C#CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)c(C)c1,BNJYDTLVWZGVHF-UHFFFAOYSA-N
rxn:2:95412:145209,Cc1cc(-c2ccc(C(C)NCc3cncc(C4CC4)c3)s2)cc2cnn(C)c12,UJYSINXASPHZCY-UHFFFAOYSA-N
rxn:2:131133:164352,CC(NCC1CCN(c2ncnc3ccsc23)C1)SCC#Cc1cccc2c1CCC2=O,XGXXGYCABDIYNL-UHFFFAOYSA-N
rxn:2:114914:86618,Cc1cc(C)c2nc(CNC(C)SCCCCc3cccc4c3CCC4=O)cn2c1,AQRXQOMJNYSTHD-UHFFFAOYSA-N
rxn:2:74312:145209,CCc1nn2nc(NC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc2[nH]1,ZVQXKHHKVRVKDE-UHFFFAOYSA-N
rxn:2:93935:94960,Cc1cccc2c(CNC(C)SCCCc3ccc4c(c3)CCC4=O)c[nH]c12,YOJGVRMXVIDTDS-UHFFFAOYSA-N
rxn:2:100588:117630,CC(=O)c1ccc(CCCSC(C)NCC2CCc3[nH]cnc3C2)s1,KQJFGUXYXQUUPP-UHFFFAOYSA-N
rxn:2:66393:133780,CCc1cccc2c(CNC(C)SCC#Cc3ccc(C(C)=O)s3)c[nH]c12,PYAFXWGBIZQZOI-UHFFFAOYSA-N
rxn:2:139412:145209,Cc1cc(-c2ccc(C(C)NCCOc3ccccn3)s2)cc2cnn(C)c12,ABYISXHSXAFNKR-UHFFFAOYSA-N
rxn:2:95948:145209,Cc1cc(-c2ccc(C(C)NCCc3nc[nH]c3C3CC3)s2)cc2cnn(C)c12,UPHWQLGHCGMYNL-UHFFFAOYSA-N
rxn:2:86846:158710,Cc1csc(-c2cc(NC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)n[nH]2)n1,JUFBAESKDMWRBC-UHFFFAOYSA-N
rxn:2:129325:168451,COc1cnc2ccc(-c3ccc(C(C)NCC#Cc4ccc(C)cc4OC)s3)cc2n1,UNPPVZFQVFCAGE-UHFFFAOYSA-N
rxn:2:114914:111242,Cc1cc(C)c2nc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CCC4)cn2c1,HBMVATKXDPSAJU-UHFFFAOYSA-N
rxn:2:129325:147854,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3c(c2)c(C)nn3C)s1,DPZCSGQSAQPAJM-UHFFFAOYSA-N
rxn:2:129062:145209,Cc1cc(-c2ccc(C(C)Nc3cnc4cc(C5CC5)nn4c3)s2)cc2cnn(C)c12,TWGGZYNBBCTMHN-UHFFFAOYSA-N
rxn:2:127301:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C(C)C)n(C4CC4)n3)s2)cc2cnn(C)c12,DEYVTEHOISKYRM-UHFFFAOYSA-N
rxn:2:135650:94960,CC(NCc1cc2[nH]ncc2s1)SCCCc1ccc2c(c1)CCC2=O,VFGHHHPFGDYMDE-UHFFFAOYSA-N
rxn:2:141979:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc3c(C)c[nH]c3c2)s1,JMKCCDXYHUWVFZ-UHFFFAOYSA-N
rxn:2:95587:116388,CC(=O)c1cc(C#CCSC(C)NCCc2n[nH]c3cc(C)sc23)cs1,DFPHBKPJIUNOFI-UHFFFAOYSA-N
rxn:2:130068:129212,COc1cccc2[nH]cc(CNC(C)SCCCCc3ccc4c(c3)CCC4=O)c12,UGZZKPRBGROQQP-UHFFFAOYSA-N
rxn:2:66393:111242,CCc1cccc2c(CNC(C)SCCCCc3ccc4c(c3)C(=O)CCC4)c[nH]c12,UGUURMLZJNXSQF-UHFFFAOYSA-N
rxn:2:108627:146755,Cc1cccc2[nH]cc(CNC(C)SCCC#Cc3ccc4c(c3)C(=O)CC4)c12,GXMVOWNZCNDLAK-UHFFFAOYSA-N
rxn:2:120224:149436,COc1cc2cc[nH]c2cc1CNC(C)SCC1CC1c1ccc2c(c1)OCCC2=O,HTZQDQDPZQCBRL-UHFFFAOYSA-N
rxn:2:113657:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4n[nH]c5ncccc45)s3)c12,VMOPVTFFKANWOA-UHFFFAOYSA-N
rxn:2:134781:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4ccc5cn[nH]c5c4)s3)c12,XDECRWFFUNUOHQ-UHFFFAOYSA-N
rxn:2:134199:157652,CC(NCC#Cc1n[nH]c2ccccc12)c1ccc(-c2ncnc3ccn(C)c23)s1,GWAIGGALIHPBMT-UHFFFAOYSA-N
rxn:2:130068:86158,COc1cccc2[nH]cc(CNC(C)SCCC3CC3c3cccc(C(C)=O)n3)c12,PATOLCILCIVWOX-UHFFFAOYSA-N
rxn:2:90788:148810,COc1cc(C)ccc1OCCNC(C)c1csc(-c2ccc3c(cnn3C)c2)c1,RZYQHNPGSBJCJA-UHFFFAOYSA-N
rxn:2:108627:153985,Cc1cccc2[nH]cc(CNC(C)SCC3CC3c3ccc4c(c3)CCC4=O)c12,ZRBVMCDQDNZBCX-UHFFFAOYSA-N
rxn:2:134199:157804,COc1ccc2ncnc(-c3ccc(C(C)NCC#Cc4n[nH]c5ccccc45)s3)c2c1,OUNDABJBUQBJDS-UHFFFAOYSA-N
rxn:2:79392:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCc4cn[nH]c4)s3)c12,MJKADTKVEOCVFR-UHFFFAOYSA-N
rxn:2:96205:87539,Cc1cc(C(C)Nc2nnc(S(=O)(=O)CC(C)C)[nH]2)cs1,MVYKEOQHBWPRNF-UHFFFAOYSA-N
rxn:2:142139:133780,CC(=O)c1ccc(C#CCSC(C)NCCCc2cnn(C)c2C)s1,RCGOHHITNTWTPN-UHFFFAOYSA-N
rxn:2:83523:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4n[nH]c(C5CCCCC5)n4)s3)c12,XDUIDOOXUSUJOI-UHFFFAOYSA-N
rxn:2:83624:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCC4CC4c4nccs4)s3)c12,VMMQQWDKYJEZEI-UHFFFAOYSA-N
rxn:2:95129:117380,Cc1cn2cc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CC4)nc2s1,COCLAHWCFRSYIZ-UHFFFAOYSA-N
rxn:2:138220:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)Nc4[nH]nc(C)c4C(C)C)s3)c12,GBVULIMNSHTNAV-UHFFFAOYSA-N
rxn:2:90834:77665,CC(=O)c1cncc(C2CC2CSC(C)NCc2cc3c(s2)CCC3)c1,KCJLNLFXNYAMSA-UHFFFAOYSA-N
rxn:2:93935:137698,Cc1cccc2c(CNC(C)SCCCc3ccc4c(c3)C(=O)CC4)c[nH]c12,CINNLFITKBWDDE-UHFFFAOYSA-N
rxn:2:124807:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2cn3cc(C)ccc3n2)s1,NUJCPLQPSWKLMT-UHFFFAOYSA-N
rxn:2:112113:157753,CCCc1c(C)n[nH]c1NC(C)c1ccc(-c2ncnc3[nH]cc(CC)c23)s1,XANQXQDOZUFVFD-UHFFFAOYSA-N
rxn:2:100178:145209,Cc1cccc2nc(CCNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)[nH]c12,DODSTLSAQCKYLI-UHFFFAOYSA-N
rxn:2:93935:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2c[nH]c3c(C)cccc23)s1,VZPHMQJPHLLNHK-UHFFFAOYSA-N
rxn:2:95129:83425,Cc1cn2cc(CNC(C)SCCCc3ccc4c(c3)C(=O)CCC4)nc2s1,FHDBHRIIGUHDHJ-UHFFFAOYSA-N
rxn:2:70699:84519,CC(=O)c1ccc(C#CCCSC(C)NCCc2n[nH]c3c2CCC3)s1,PJQDFGRDNXCZPF-UHFFFAOYSA-N
rxn:2:87987:84259,COc1sccc1CNC(C)SCC1CC1c1ccc(C(C)=O)s1,GBTZPEZUIAMOKO-UHFFFAOYSA-N
rxn:2:108627:77665,CC(=O)c1cncc(C2CC2CSC(C)NCc2c[nH]c3cccc(C)c23)c1,WOBYYMSRHVDUOL-UHFFFAOYSA-N
rxn:2:115253:117630,CC(=O)c1ccc(CCCSC(C)NCc2nc3c([nH]2)CCC3)s1,JKKJPODRZRCPEJ-UHFFFAOYSA-N
rxn:2:66515:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3cccc(C)c3n2)s1,BDVYIYIUWIQASK-UHFFFAOYSA-N
rxn:2:93093:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2cc3c(s2)CCSC3)s1,YLDSOUIAMNZVPR-UHFFFAOYSA-N
rxn:2:78019:137856,CC(=O)c1sccc1C#CCCSC(C)NCC1CCc2nc[nH]c2C1,JJJHSPJBIRCHBG-UHFFFAOYSA-N
rxn:2:114027:137698,CC(NCc1cc2[nH]ccc2s1)SCCCc1ccc2c(c1)C(=O)CC2,VWEUUJDDRDCWNW-UHFFFAOYSA-N
rxn:2:79679:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc(-c5ncccn5)no4)s3)c12,QFDYQEGEPWYKMN-UHFFFAOYSA-N
rxn:2:110107:145209,CCn1ccnc1OCCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,VXCHKWOKHDMXQO-UHFFFAOYSA-N
rxn:2:129401:117630,CC(=O)c1ccc(CCCSC(C)NCc2[nH]nc3c2C2CC2C3)s1,HCAFTUDXPJEUGI-UHFFFAOYSA-N
rxn:2:84219:158710,COCc1cc(C)[nH]c(=O)c1CNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,XBQHGLBVRJDMMB-UHFFFAOYSA-N
rxn:2:70677:158710,CCC(C)Cn1cnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,ISYPUSOPBGIPHU-UHFFFAOYSA-N
rxn:2:113726:145209,Cc1cc(-c2ccc(C(C)NCc3cc(CC(C)(C)C)on3)s2)cc2cnn(C)c12,QROKHDHCVCLQFS-UHFFFAOYSA-N
rxn:2:91747:158710,CSc1ncc(CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)cn1,GTPODDLABUEHCQ-UHFFFAOYSA-N
rxn:2:125071:145209,CCOc1nn(C)cc1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,STLMRAIEWFDIRR-UHFFFAOYSA-N
rxn:2:74931:145209,Cc1cc(-c2ccc(C(C)NCc3cn(CC(C)C)nn3)s2)cc2cnn(C)c12,LGKPGSFRIOYCCM-UHFFFAOYSA-N
rxn:2:88270:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4ncnc5ccsc45)s3)c12,PMBQHOQASSFEBL-UHFFFAOYSA-N
rxn:2:101490:155002,Cc1ccc(-c2ccc(C(C)NCc3cn4c5c(sc4n3)CCC5)s2)c2cn[nH]c12,BNMNYHKBQYBNDK-UHFFFAOYSA-N
rxn:2:102589:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC#Cc4c[nH]c5ncccc45)s3)c12,AFBFRPGDBYGMQG-UHFFFAOYSA-N
rxn:2:142013:145209,Cc1c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)ccc2[nH]ccc12,CYEMFAPDYUNGKG-UHFFFAOYSA-N
rxn:2:107361:158710,CCc1nn2cc(CNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)nc2s1,LHRGXUYXLOCYCD-UHFFFAOYSA-N
rxn:2:81968:96812,CC(=O)c1cc(CCCSC(C)NCCn2nnc3c2CCC3)cs1,ILOHTUKANOERBB-UHFFFAOYSA-N
rxn:2:126579:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4csc(C)c4)s3)c2c1,DCDINHVZFMGTAG-UHFFFAOYSA-N
rxn:2:137110:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C(C)(C)C)co3)s2)cc2cnn(C)c12,GZKHTKSSQJLQAY-UHFFFAOYSA-N
rxn:2:138933:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCOc4cn[nH]c4)s3)c12,IIEXMZUIYBNFTB-UHFFFAOYSA-N
rxn:2:83258:171602,CC(NCCCc1nccn1-c1ccncc1)c1ccc(-c2ccc3ncccc3c2)cc1,NHCIJBVYMLZGBL-UHFFFAOYSA-N
rxn:2:125845:164419,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1C#Cc1ccccc1,ZPINDAQGSSKEGK-UHFFFAOYSA-N
rxn:2:122024:170027,CC(C)C(NCCc1nc2ccncc2[nH]1)c1ccc(-c2ccc3ncoc3c2)cc1,GFWLEQMCLDWVAG-UHFFFAOYSA-N
rxn:2:66299:146868,CCn1cccc1-c1noc(CCNC(C)c2ccc3cc(OC)ccc3n2)n1,XRYIYDULOSWMGP-UHFFFAOYSA-N
rxn:2:123282:148666,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1cc(-c2ccc3cccnc3c2)ccn1,WCZUFDDTDBSEMS-UHFFFAOYSA-N
rxn:2:66299:162051,CCn1cccc1-c1noc(CCNC(C)c2cc(-c3ccc(OC)cc3)oc2C)n1,IGWBGEGDOCGPEJ-UHFFFAOYSA-N
rxn:2:122024:171676,Cc1cc(-c2ccc3oc(C(C)NCCc4nc5ccncc5[nH]4)cc3c2)cc(C)n1,SYHWCEFWAQGOMQ-UHFFFAOYSA-N
rxn:2:105957:147559,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4cnc5nccnc5c4)cn3)c12,MWOMPTSWBZHTIZ-UHFFFAOYSA-N
rxn:2:122024:151136,CC(NCCc1nc2ccncc2[nH]1)c1cc2cc(-c3cc[nH]c3)ccc2o1,WQQRNUKKTHAJDU-UHFFFAOYSA-N
rxn:2:125845:161697,Cc1ccc(C#CC(Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc2)cc1,IJFIIYNOZHBHPD-UHFFFAOYSA-N
rxn:2:83258:168622,CC(NCCCc1nccn1-c1ccncc1)c1cnc(-c2ccc3ncccc3c2)cn1,QMRFZIUPEAYSCV-UHFFFAOYSA-N
rxn:2:110805:67083,c1ccc(CC2CC(Nc3cnnc(C4CC4)n3)C2)cc1,QFRUUSQXFQLGAQ-UHFFFAOYSA-N
rxn:2:78032:124480,CC(Nn1cncn1)c1ccc2c(c1)CCOC2,PNXNEUQFGKQUPT-UHFFFAOYSA-N
rxn:2:66299:111773,CCn1cccc1-c1noc(CCNC(C)c2cc(OC)ccn2)n1,CABFQKCEZSUEIJ-UHFFFAOYSA-N
rxn:2:123282:69533,CC(C)c1ccnc(C(C)Nc2n[nH]c3nc(C4CC4)ccc23)c1,WTHXSVSSEZDBBC-UHFFFAOYSA-N
rxn:2:105957:173220,COc1cncc2[nH]cc(CCNC(C)c3cccc(-c4ccc(-c5ccncc5)cc4)n3)c12,ZOAXZYUGRALZTA-UHFFFAOYSA-N
rxn:2:66299:163378,CCn1cccc1-c1noc(CCNC(C)c2ccc(-c3ccc(OC)cc3)nc2)n1,MISGYCBMQLJTCE-UHFFFAOYSA-N
rxn:2:125217:70379,Cc1cccc(C)c1C(C)NC1CCN(c2ccnc(C3CC3)n2)C1,PIVASSKDDIPJAC-UHFFFAOYSA-N
rxn:2:66299:160810,CCn1cccc1-c1noc(CCNC(C)c2cc(-c3cncc(OC)c3)ccn2)n1,AQGWBMNZNUYIRA-UHFFFAOYSA-N
rxn:2:122024:169414,Cc1ccc(-c2ccc3oc(C(C)NCCc4nc5ccncc5[nH]4)cc3c2)o1,IPSHNMPNOJWIBE-UHFFFAOYSA-N
rxn:2:114914:86158,CC(=O)c1cccc(C2CC2CCSC(C)NCc2cn3cc(C)cc(C)c3n2)n1,ITNDGOQZGZOCEY-UHFFFAOYSA-N
rxn:2:115125:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3[nH]ccc3cn2)s1,WWDXZCOLBKDZFH-UHFFFAOYSA-N
rxn:2:114914:117380,Cc1cc(C)c2nc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CC4)cn2c1,QSNJMUXOPSKAGP-UHFFFAOYSA-N
rxn:2:101490:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4cn5c6c(sc5n4)CCC6)s3)c12,DLLDHIGUKCIANC-UHFFFAOYSA-N
rxn:2:141979:133780,CC(=O)c1ccc(C#CCSC(C)NCc2ccc3c(C)c[nH]c3c2)s1,FIEUWKOEGFJDPI-UHFFFAOYSA-N
rxn:2:102864:158710,Cc1n[nH]c(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c1C1CCC1,WQCJZQGKCIPECB-UHFFFAOYSA-N
rxn:2:114914:137698,Cc1cc(C)c2nc(CNC(C)SCCCc3ccc4c(c3)C(=O)CC4)cn2c1,FQWNHCSYLBUFEO-UHFFFAOYSA-N
rxn:2:114914:83425,Cc1cc(C)c2nc(CNC(C)SCCCc3ccc4c(c3)C(=O)CCC4)cn2c1,KYCRVNUVXYVAFA-UHFFFAOYSA-N
rxn:2:142013:133780,CC(=O)c1ccc(C#CCSC(C)NCc2ccc3[nH]ccc3c2C)s1,XMEJRPLHDVPOCY-UHFFFAOYSA-N
rxn:2:81567:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cn5c(C)csc5n4)s3)c12,KKHBZBIUMGBAAM-UHFFFAOYSA-N
rxn:2:83493:117630,CC(=O)c1ccc(CCCSC(C)NCCc2cc(C)cs2)s1,REJMTSMNHANNBN-UHFFFAOYSA-N
rxn:2:114914:158710,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)cn2c1,CWTSPJNQADNUKC-UHFFFAOYSA-N
rxn:2:72203:151299,Cc1ccsc1C#CCNC(C)c1ccc(-c2ccc3nccn3c2C)s1,XJUAWIMGHRRXPN-UHFFFAOYSA-N
rxn:2:129325:165909,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cnc(SC)n3cnnc23)s1,ULTYWINJUXFBCV-UHFFFAOYSA-N
rxn:2:93935:117630,CC(=O)c1ccc(CCCSC(C)NCc2c[nH]c3c(C)cccc23)s1,WWHJRXVUOODQLL-UHFFFAOYSA-N
rxn:2:128376:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4ccncc4OC4CCC4)s3)c12,QTZZHMOPBXNIQD-UHFFFAOYSA-N
rxn:2:103797:117630,CC(=O)c1ccc(CCCSC(C)Nc2cnc3c(C)cc[nH]c2-3)s1,ARGJWRBHHSEHBF-UHFFFAOYSA-N
rxn:2:114027:66968,CC(=O)c1cc(C2CC2CCSC(C)NCc2cc3[nH]ccc3s2)cs1,QTNILAXBOHIBJA-UHFFFAOYSA-N
rxn:2:136710:149983,CCc1nc(CNC(C)c2ccc(-c3c[nH]c4ncc(OC)cc34)s2)ccc1OC1CC1,IXKXNEDFVCNMTA-UHFFFAOYSA-N
rxn:2:87222:145209,Cc1cc(-c2ccc(C(C)NCCc3cc(C(C)C)on3)s2)cc2cnn(C)c12,PIGDMMTWTCCPOB-UHFFFAOYSA-N
rxn:4:196329:228110,CCc1cnc(C#N)cc1-c1cc(C)cc(-c2cncs2)c1,CTJMTBOXHZSRNU-UHFFFAOYSA-N
rxn:4:203107:228168,CCOc1ccc(-c2cncc(OS(=O)(=O)N(C)C)c2)c(Cl)c1,HSDLOVNUPDNDMM-UHFFFAOYSA-N
rxn:4:217293:227905,CC(C)Cc1cc(-c2c[nH]c3ncc(C#N)c(Cl)c23)ccn1,OEDQLWMAPYVPAT-UHFFFAOYSA-N
rxn:4:206432:229321,O=S(=O)(c1cncc(-c2ccoc2Cl)c1Cl)N1CCCC1,ABILMRVBTHVTQU-UHFFFAOYSA-N
rxn:4:218105:228662,Clc1ncc2ccc(-c3cc4cnccc4s3)n2n1,VTKTYAOLUOUHNC-UHFFFAOYSA-N
rxn:4:200138:229107,COC(=O)Cc1cc(C#N)c(-c2c(C)cncc2F)c([N+](=O)[O-])c1,GEPMAMUDTZTKOA-UHFFFAOYSA-N
rxn:4:200137:227169,COC(=O)Cc1ccc(-c2cc(F)c3ncccc3c2)c(C#N)c1[N+](=O)[O-],POVHAZOVLNPPAW-UHFFFAOYSA-N
rxn:4:206432:228351,O=S(=O)(c1cncc(-c2cc(-n3ccnc3)cs2)c1Cl)N1CCCC1,ZVPCHGHHWRRAOF-UHFFFAOYSA-N
rxn:4:206404:229324,O=S(=O)(c1cncc(-c2cc(Cl)cs2)c1)N1CCCC1,KTPQEAYJISDBBO-UHFFFAOYSA-N
rxn:4:200137:225255,COC(=O)Cc1ccc(-c2cc(C(F)(F)F)c3ncccc3c2)c(C#N)c1[N+](=O)[O-],IRBUYIXKASUHEM-UHFFFAOYSA-N
rxn:4:201458:226221,CCN(CC)S(=O)(=O)c1cncc(-c2cc3cccnc3c(C)c2Cl)c1Cl,ODLFIPXZKIDOJF-UHFFFAOYSA-N
rxn:4:206463:229320,O=S(=O)(c1cncc(-c2cc(F)cs2)c1)N1CCC(F)(F)C1,AMLAEFRGNAFZIE-UHFFFAOYSA-N
rxn:4:200137:227188,COC(=O)Cc1ccc(-c2cc(Cl)c3ncccc3c2)c(C#N)c1[N+](=O)[O-],GXHHFXNQYRGXOJ-UHFFFAOYSA-N
rxn:4:206463:229291,Cc1csc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)c1,JTQJCJYHDPHHNK-UHFFFAOYSA-N
rxn:4:211824:223283,CNc1ccc(-c2cccc3cnc(Cl)nc23)cc1[N+](=O)[O-],IKFKNCYHIRVWHB-UHFFFAOYSA-N
rxn:4:200137:226221,COC(=O)Cc1ccc(-c2cc3cccnc3c(C)c2Cl)c(C#N)c1[N+](=O)[O-],JWSUPHZHCXIDMB-UHFFFAOYSA-N
rxn:4:206463:229317,O=S(=O)(c1cncc(-c2ccc(F)s2)c1)N1CCC(F)(F)C1,YYTPTRLLICFMPP-UHFFFAOYSA-N
rxn:4:201256:228354,COC(=O)c1ccc(-c2ccc(-n3ccnc3)s2)c(C#N)c1[N+](=O)[O-],LUDBROKMWGUPQE-UHFFFAOYSA-N
rxn:4:206404:229288,Cc1ccc(-c2cncc(S(=O)(=O)N3CCCC3)c2)s1,JPPVRXRARWUHLU-UHFFFAOYSA-N
rxn:4:201256:228694,CCN(C)c1csc(-c2ccc(C(=O)OC)c([N+](=O)[O-])c2C#N)c1,VSIUNDVCURSIKG-UHFFFAOYSA-N
rxn:4:210086:223283,CNc1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)cc1[N+](=O)[O-],PWGQMYFTZJTDNR-UHFFFAOYSA-N
rxn:4:199269:228629,CC1CCc2c(cncc2-c2ccc(C3CCC3)s2)C1=O,DSGOXHRAHCISLF-UHFFFAOYSA-N
rxn:4:207411:229009,O=S(=O)(C1CC1)n1ccc2c(-c3cc(C4CC4)cs3)cncc21,WIZWMPFMXOKQKV-UHFFFAOYSA-N
rxn:4:195795:229009,Clc1cc(C2CC2)c(-c2cc(C3CC3)cs2)cn1,BPPUSELBRYMRJZ-UHFFFAOYSA-N
rxn:4:207305:228562,CCC(C)c1csc(-c2cc(OC)cc3c(C#N)nccc23)c1,QTHCRMZVLHKDOA-UHFFFAOYSA-N
rxn:4:202849:226935,COC(=O)c1cc(-c2ccc3cncc(C)c3c2)c(C#N)[nH]1,UYVINSQAZBGCDD-UHFFFAOYSA-N
rxn:4:207305:228092,CCN(CC)c1csc(-c2cc(OC)cc3c(C#N)nccc23)c1,LMLITQYLKBEMFY-UHFFFAOYSA-N
rxn:4:196041:226336,N#Cc1cc(-c2ccc(F)cc2C2=NOC(=O)C2)c(Cl)cc1C1CC1,FPKGJFBKKRJNFK-UHFFFAOYSA-N
rxn:4:196041:228234,O=C1CC(c2cc(F)ccc2-c2c(C3CC3)ccnc2F)=NO1,FXAIBDVVUPTAAT-UHFFFAOYSA-N
rxn:4:214547:227347,CC(C)Oc1ccc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)c(Cl)c1,YILLIBIUVRPMCW-UHFFFAOYSA-N
rxn:4:180433:222400,Cc1ccc(C(C)c2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc2)cc1,RNXAZURACBVHSF-UHFFFAOYSA-N
rxn:4:194271:223043,O=C(NC1CC1)c1ccc(-c2ccc3c(c2Cl)CCN3CC(F)F)cc1Cl,QUWZLBIVYBUSOG-UHFFFAOYSA-N
rxn:4:207987:223449,N#Cc1nc(Cl)sc1-c1cc(=O)[nH]cc1F,PONMNUGQJZALMT-UHFFFAOYSA-N
rxn:4:210459:228563,Cc1cc(-c2cc(CC(C)C)cs2)c2ccnc(C#N)c2c1Cl,BFUWDMYSEWWXDN-UHFFFAOYSA-N
rxn:4:207305:228211,COc1cc(-c2cc(N3CCCC3)cs2)c2ccnc(C#N)c2c1,FPJINHJLDLODAM-UHFFFAOYSA-N
rxn:4:198426:227449,Clc1ncc(-c2ccc(C3CCOCC3)s2)c2ccsc12,HXTZWJZUTABFMZ-UHFFFAOYSA-N
rxn:4:212428:228004,O=c1onc2n1-c1cc(-c3ccc(C4CC4)c(Cl)c3)ccc1OC2,CTJOVBDRKPPEML-UHFFFAOYSA-N
rxn:4:218167:227545,CCOc1ccc(F)c(-c2c[nH]c3cnc(Cl)nc23)c1F,CAEVJCFKJCYZDI-UHFFFAOYSA-N
rxn:4:211535:223919,CN(C(=O)c1ccc(-c2cc(Cl)c3cncn3c2)cc1Cl)C1CCCCC1,TZGJDQVNNDKZTC-UHFFFAOYSA-N
rxn:4:194997:224833,N#Cc1ccc(F)c(Cl)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,NBSLPMYICGHGJY-UHFFFAOYSA-N
rxn:4:211600:226352,Cc1cc(-c2c[nH]c3cncc(F)c23)c(Cl)cc1OC(C)C,CPWDVHZPHJZHRY-UHFFFAOYSA-N
rxn:4:205367:229338,NS(=O)(=O)c1cc(-c2ccns2)cc([N+](=O)[O-])c1,WECUHXPGACUTDC-UHFFFAOYSA-N
rxn:4:206404:229010,CC(C)c1csc(-c2cncc(S(=O)(=O)N3CCCC3)c2)c1,DGLPEGKSDRNGAQ-UHFFFAOYSA-N
rxn:4:195473:223385,Cc1c(C#N)ccc(-c2cc(C=NO)ccc2Cl)c1F,VOMMJDVTIRQPNJ-UHFFFAOYSA-N
rxn:4:215391:228316,CCOc1ncc(Cl)cc1-c1cnc(S(N)(=O)=O)c([N+](=O)[O-])c1,NQFISJBDUFLYDA-UHFFFAOYSA-N
rxn:4:206463:229205,CCc1csc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)c1,MRIYETSGWQEMJB-UHFFFAOYSA-N
rxn:4:191773:226941,COc1c(F)cc(-c2cccc3cnc(C)cc23)cc1[N+](=O)[O-],HGJRJBOJVIJDSM-UHFFFAOYSA-N
rxn:4:212089:228402,COc1c(Cl)ccc(-c2cn(C)c3cnc(Cl)cc23)c1F,DCNKMZGUBYJQPQ-UHFFFAOYSA-N
rxn:4:217341:228390,COc1cc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c(F)cc1Cl,AXHKCBKOJWALHP-UHFFFAOYSA-N
rxn:4:191584:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)cc(C(F)F)c1,OJQOCDLJBMVIOZ-UHFFFAOYSA-N
rxn:4:217293:227909,CCC(C)c1cc(-c2c[nH]c3ncc(C#N)c(Cl)c23)ccn1,RLYPAAZMQGTFDY-UHFFFAOYSA-N
rxn:4:217291:226039,CCc1nn(S(=O)(=O)N(C)C)cc1-c1c[nH]c2nc(C#N)c(Cl)cc12,ZSPQNJGHWPQHNV-UHFFFAOYSA-N
rxn:4:217293:227899,CCC#Cc1cncc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,GTSSDXPINXTVBC-UHFFFAOYSA-N
rxn:4:185802:228628,COC(=O)CC(=O)c1cc(-c2cc(C3CCC3)cs2)cnc1F,SITXBXHSRGDMBQ-UHFFFAOYSA-N
rxn:4:206524:229322,O=S(=O)(c1cncc(-c2sccc2Cl)c1)N1CCOCC1,RUKBQYWXOOJULV-UHFFFAOYSA-N
rxn:4:206463:228990,CCCc1ccc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)s1,NXMOEKMMYZJGPS-UHFFFAOYSA-N
rxn:4:202895:223371,N#CCc1cc(-c2cc(Cl)cc3[nH]ncc23)cc(F)c1[N+](=O)[O-],ZJPONRSZYJSJPB-UHFFFAOYSA-N
rxn:4:217293:227907,CCC(C)c1cncc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,YGMXNPAYFLLLOB-UHFFFAOYSA-N
rxn:4:186477:223213,Cc1ccc2[nH]nc(C)c2c1-c1cc(F)c(OCC2CCC2)c([N+](=O)[O-])c1,NDJMQVCFENHMDZ-UHFFFAOYSA-N
rxn:4:218072:228412,COc1cc(-c2c[nH]c3ncc(Cl)nc23)c(F)cc1F,IATIFYHDWYZJFC-UHFFFAOYSA-N
rxn:4:217439:228835,CSc1ncc2ccc(-c3cc(C)cc(Cl)c3F)n2n1,IWWTYPQWGMIFJQ-UHFFFAOYSA-N
rxn:4:217539:226558,CCCOc1c(F)ccc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c1F,LQRAIHJMNIWSOY-UHFFFAOYSA-N
rxn:4:196181:229338,Cc1cc(-c2ccns2)c(F)c(S(N)(=O)=O)c1,BJKQGYJTADAQBS-UHFFFAOYSA-N
rxn:4:202895:223373,N#CCc1cc(-c2c(F)ccc3[nH]ncc23)cc(F)c1[N+](=O)[O-],HOXZKFOVQHNLTQ-UHFFFAOYSA-N
rxn:4:202895:223369,N#CCc1cc(-c2cc(F)c3cn[nH]c3c2)cc(F)c1[N+](=O)[O-],DPHVQBSUCXRVKU-UHFFFAOYSA-N
rxn:4:202895:223375,N#CCc1cc(-c2cc(F)cc3[nH]ncc23)cc(F)c1[N+](=O)[O-],YGMFBCVLPWIIPE-UHFFFAOYSA-N
rxn:4:217539:226596,Cc1c(-c2ccc(F)c(OC(C)C)c2F)cc([N+](=O)[O-])c2[nH]ncc12,JJBORIOTUQKYIT-UHFFFAOYSA-N
rxn:4:197381:228475,COc1cc(-c2cccc([N+](=O)[O-])c2F)c2ccncc2c1,RRAIFPFKMVSRBA-UHFFFAOYSA-N
rxn:4:208987:227449,Cc1ncc(-c2ccc(C3CCOCC3)s2)c(C2CC2)n1,PPHGEMAVFMIJKQ-UHFFFAOYSA-N
rxn:4:217293:225603,N#Cc1cnc2[nH]cc(-c3cccc(C4(C#N)CCC4)c3F)c2c1Cl,NSLPWJCSGDJEGF-UHFFFAOYSA-N
rxn:4:211527:225127,Cc1cc(-c2c[nH]c3cncc(Cl)c23)c(F)c(OCC(C)C)c1F,YEJFTGFRATVWBH-UHFFFAOYSA-N
rxn:4:198416:227422,Clc1ncc(-c2cc(-c3cccnc3)cs2)c2sccc12,SUOKCQUSVSJXFL-UHFFFAOYSA-N
rxn:4:217293:226898,Cc1nn(S(=O)(=O)N(C)C)cc1-c1c[nH]c2ncc(C#N)c(Cl)c12,KSLOTJHCKQCSHY-UHFFFAOYSA-N
rxn:4:217489:228351,Cc1c(C#N)cnc2[nH]cc(-c3cc(-n4ccnc4)cs3)c12,DXPQKVMHMWUXKP-UHFFFAOYSA-N
rxn:4:218072:227026,N#Cc1ccc(-c2c[nH]c3ncc(Cl)nc23)cc1C1CC1,IPUFKYGYDPYKFD-UHFFFAOYSA-N
rxn:4:185829:223320,COC(=O)Cc1cc(-c2cc(C)cc3[nH]ncc23)cc(C#N)c1F,FJWJMMNPKLPAKV-UHFFFAOYSA-N
rxn:4:202895:223365,N#CCc1cc(-c2cc3[nH]ncc3cc2F)cc(F)c1[N+](=O)[O-],HKTCFVFSYSCLEL-UHFFFAOYSA-N
rxn:4:217293:227620,Cc1nccn1-c1csc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,OWLLLPVVNBPWRW-UHFFFAOYSA-N
rxn:4:215391:223282,NS(=O)(=O)c1ncc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1[N+](=O)[O-],JYHGTWBLJXDAMD-UHFFFAOYSA-N
rxn:4:211350:226000,CC(=O)Oc1ccc(-c2csc3cnc(Cl)nc23)cc1[N+](=O)[O-],AQXUCDRCPIDRKA-UHFFFAOYSA-N
rxn:4:206463:229306,Cc1cnc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)s1,UZORRJIMTUVTMY-UHFFFAOYSA-N
rxn:4:218072:225962,Cc1ccn(-c2cc(-c3c[nH]c4ncc(Cl)nc34)c(F)cn2)n1,YMJHVEABHJMIAT-UHFFFAOYSA-N
rxn:4:212078:226000,CC(=O)Oc1ccc(-c2cc3c(C)c[nH]c3nc2Cl)cc1[N+](=O)[O-],VBHLTQYWZJXYCM-UHFFFAOYSA-N
rxn:4:217293:226668,N#Cc1cnc2[nH]cc(-c3cc(F)cc(-n4ccnc4)c3)c2c1Cl,KZYGLAGMMHDGEQ-UHFFFAOYSA-N
rxn:4:191398:227410,O=C(c1cc(-c2cc(-c3ccncc3)cs2)cnc1F)C(F)F,BYKCRAMJBGEEDO-UHFFFAOYSA-N
rxn:4:188999:223325,Cc1n[nH]c2cccc(-c3cc(F)c(OC(C)C)c([N+](=O)[O-])c3)c12,XKRGVTWHMKIEIK-UHFFFAOYSA-N
rxn:4:206463:229316,Cc1csc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)n1,WCCRVOUHTBPFFV-UHFFFAOYSA-N
rxn:4:199127:229325,O=C1c2cncc(-c3cscc3Cl)c2CCC1F,GWNLLLGSPFEZQN-UHFFFAOYSA-N
rxn:4:218072:225968,Cc1cn(-c2cc(-c3c[nH]c4ncc(Cl)nc34)c(F)cn2)cn1,CNSJXVJEOBLUKF-UHFFFAOYSA-N
rxn:4:217293:228352,N#Cc1cnc2[nH]cc(-c3ccc(-n4cccn4)s3)c2c1Cl,PEDMIXWECKEPFC-UHFFFAOYSA-N
rxn:4:195725:229338,NS(=O)(=O)c1cc(F)c(-c2ccns2)c(F)c1,MLKDJISNVSDWBM-UHFFFAOYSA-N
rxn:4:217293:227224,CCN(CC)c1cncc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,KTHWYHXZHVMOIJ-UHFFFAOYSA-N
rxn:4:199457:227173,CCOC(=O)Cc1ccc(-c2cc3ccccc3nc2Cl)c(C#N)c1[N+](=O)[O-],AZXRPBHJDYEDCS-UHFFFAOYSA-N
rxn:4:200130:229096,COC(=O)Cc1cc(-c2cc(C)cnc2Cl)c(C#N)c([N+](=O)[O-])c1,REXSWOHRIHQGGW-UHFFFAOYSA-N
rxn:4:211944:227779,Cc1cncc2[nH]cc(-c3cc([N+](=O)[O-])cc(F)c3F)c12,CDEZADGLOQNPNJ-UHFFFAOYSA-N
rxn:4:198126:226326,N#CC1(c2cccc(-c3cnccc3Cl)c2F)CC1,PVCXJTYYDFNEQD-UHFFFAOYSA-N
rxn:4:201249:228207,COC(=O)c1cc(-c2cc(C3CC3)cnc2F)c(C#N)c([N+](=O)[O-])c1,ALRHTHFZFNUMAX-UHFFFAOYSA-N
rxn:4:188772:223328,COC(=O)c1ccc(-c2cnc3[nH]cc(C)c3c2)c(C)c1C#N,UIOWFSILCWARNA-UHFFFAOYSA-N
rxn:4:196112:227178,Cc1cc(-c2cccc3cnc(Cl)cc23)cc([N+](=O)[O-])c1C,NUEKYBKNMDPGSN-UHFFFAOYSA-N
rxn:4:183503:229096,CCOC(=O)Cc1ccc(-c2cc(C)cnc2Cl)c(C(F)F)c1C#N,MBMOHJGKPOAYQJ-UHFFFAOYSA-N
rxn:4:201265:229186,COC(=O)c1cc(-c2cc(F)ncc2Cl)cc(C#N)c1[N+](=O)[O-],JBMDDYULSXATCG-UHFFFAOYSA-N
rxn:4:186190:229106,COC(=O)Cc1cc(-c2cc(C)cnc2F)cc(C#N)c1C,CZBQSSMQRRLJHS-UHFFFAOYSA-N
rxn:4:192168:227447,CC(C)Oc1cc(-c2c(F)ccc(C3CC3)c2F)cnc1Cl,NIXCGLCZVKOBQO-UHFFFAOYSA-N
rxn:4:199457:228110,CCOC(=O)Cc1ccc(-c2cc(C#N)ncc2CC)c(C#N)c1[N+](=O)[O-],QAQSMNOCRMUDPZ-UHFFFAOYSA-N
rxn:4:194245:222772,COC(=O)c1cnc(Cl)c2ccc(-c3ccc(Cl)c(C(=O)NC4CCCC4)c3)cc12,UXMHHQDSBIFPGZ-UHFFFAOYSA-N
rxn:4:212255:227793,Cc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c2nc(Cl)ncc12,XEACMLMAGISPJW-UHFFFAOYSA-N
rxn:4:188608:227173,CCOc1ccc(-c2cc3ccccc3nc2Cl)c(F)c1[N+](=O)[O-],JGEGWVAFRYMCBR-UHFFFAOYSA-N
rxn:4:210261:227795,O=[N+]([O-])c1cnc2cccc(-c3ccc(F)c([N+](=O)[O-])c3F)c2c1Cl,IBGPTZDEBSJZSU-UHFFFAOYSA-N
rxn:4:212096:226326,Cc1c(Cl)cc2[nH]ncc2c1-c1cccc(C2(C#N)CC2)c1F,FAEBPACPIZKPMN-UHFFFAOYSA-N
rxn:4:217551:227573,CCOc1cc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)cc(F)c1F,BKBMUQDTBPDRLL-UHFFFAOYSA-N
rxn:4:188744:228548,CCCc1cncc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c1,KUABHSYZOJFHCI-UHFFFAOYSA-N
rxn:4:191774:227177,COc1ccc(-c2cccc3ccnc(Cl)c23)c(F)c1[N+](=O)[O-],LIJPYBBKJXLORB-UHFFFAOYSA-N
rxn:4:213504:229234,CSc1ccc(-c2cncc(CN(C)CC#N)c2)s1,WNRBUHDSCHBOMM-UHFFFAOYSA-N
rxn:4:218072:226796,Fc1cnc(-n2ccnc2)cc1-c1c[nH]c2ncc(Cl)nc12,OKHDYFSUEALHMA-UHFFFAOYSA-N
rxn:4:212083:226000,CC(=O)Oc1ccc(-c2cnc3[nH]cc(C)c3c2Cl)cc1[N+](=O)[O-],CGCMXRRJAOGLII-UHFFFAOYSA-N
rxn:4:199127:229318,O=C1c2cncc(-c3ccsc3Cl)c2CCC1F,ALXJBROERPPJMX-UHFFFAOYSA-N
rxn:4:191398:229268,Cc1cc(-c2cnc(F)c(C(=O)C(F)F)c2)sc1Cl,ZYTOLCPRTGPFBS-UHFFFAOYSA-N
rxn:4:212036:226000,CC(=O)Oc1ccc(-c2cnc3[nH]cc(C)c3c2)cc1[N+](=O)[O-],TWSONPDLLSSENL-UHFFFAOYSA-N
rxn:4:188143:226931,Cc1ccc2ncccc2c1-c1cccc([N+](=O)[O-])c1OC(F)F,KSOYJJNKALORHS-UHFFFAOYSA-N
rxn:4:206404:229268,Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2)sc1Cl,WRCWYMANZQTOJV-UHFFFAOYSA-N
rxn:4:218072:227459,Cn1ncc2cc(F)c(-c3c[nH]c4ncc(Cl)nc34)cc21,UROCXTCWBUTXHH-UHFFFAOYSA-N
rxn:4:218003:227026,N#Cc1ccc(-c2c[nH]c3cncnc23)cc1C1CC1,VNZWOLSJNAEXTK-UHFFFAOYSA-N
rxn:4:206463:229082,CN(C)c1csc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)c1,SBJVSMMELPKURF-UHFFFAOYSA-N
rxn:4:186477:223325,Cc1n[nH]c2cccc(-c3cc(F)c(OCC4CCC4)c([N+](=O)[O-])c3)c12,QZQNYRBNYXZECR-UHFFFAOYSA-N
rxn:4:196177:229205,CCc1csc(-c2cc(S(N)(=O)=O)cc(C)c2F)c1,GYJPMXCXVKRNOK-UHFFFAOYSA-N
rxn:4:218072:228159,CCOc1cc(-c2c[nH]c3ncc(Cl)nc23)ccc1F,XULCTCCUBKKIEH-UHFFFAOYSA-N
rxn:4:218099:229157,N#Cc1nccc(-c2cc(Cl)c3[nH]nnc3c2)n1,JLJOPEJIAVVKPG-UHFFFAOYSA-N
rxn:4:210497:227794,COc1cc2c(-c3cc([N+](=O)[O-])cc(Cl)c3F)cn(C)c2cn1,XFGXOZPNPSDVBX-UHFFFAOYSA-N
rxn:4:191773:228673,COc1c(F)cc(-c2cccc3nscc23)cc1[N+](=O)[O-],JGMUWKZCXIOOGQ-UHFFFAOYSA-N
rxn:4:191712:226931,CSc1ccc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],KODFNISWHOUIMM-UHFFFAOYSA-N
rxn:4:210428:226000,CCc1c[nH]c2ncc(-c3ccc(OC(C)=O)c([N+](=O)[O-])c3)cc12,USNOIQOHQCFWGX-UHFFFAOYSA-N
rxn:4:205353:227428,N#CC1(c2cncc(-c3cncc(-c4ccco4)c3)c2)CC1,LCICHOXAUVUNKV-UHFFFAOYSA-N
rxn:1:50325:11933,NNC(=O)c1ccc(C2C(Cn3cc(-c4csc(C=O)c4)nn3)C2(F)F)s1,JRTZNEDTVVGGFN-UHFFFAOYSA-N
rxn:1:50325:17984,CCCn1nc2c(c1-c1cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn1)CSC2,ZALKBBKHTLANMN-UHFFFAOYSA-N
rxn:1:59013:22738,O=S(=O)(c1ccccc1F)n1cc(-c2cncc(-n3nc(C4CC4)cc3I)c2)nn1,SKXMJXNBPMNLTP-UHFFFAOYSA-N
rxn:1:61784:37902,COc1ccsc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,QPAJANBNOOTIHN-UHFFFAOYSA-N
rxn:1:50009:6341,O=C(Cl)OC1(c2cn(CC3C(c4ccnc(Cl)c4F)C3(F)F)nn2)CCSC1,OEPRXFYXYQWHTA-UHFFFAOYSA-N
rxn:1:61784:7279,CC[C@H](N)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WBROPJCSDCOHQP-VIFPVBQESA-N
rxn:1:61784:31585,FS(F)(F)(F)(c1ccccn1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,APQDISMRNULFTR-UHFFFAOYSA-N
rxn:1:50325:103,NNC(=O)c1ccc(C2C(Cn3cc(-c4sc5ccncc5c4N)nn3)C2(F)F)s1,BOHNQBWYDKQYQX-UHFFFAOYSA-N
rxn:1:54122:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC4C(c5ccc(F)cc5CN)C4(F)F)nn3)cc21,HGDIGZGCTWUECZ-UHFFFAOYSA-N
rxn:1:43741:39123,C=CC(O)c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,BOMNSXBRYRWPMY-UHFFFAOYSA-N
rxn:1:50909:39255,CC(=O)c1cc(C2C(Cn3cc(CN=C=S)nn3)C2(F)F)ccc1N,CUXWMETVDZLDIL-UHFFFAOYSA-N
rxn:1:44646:22637,COc1cc(-c2cn(CCC#Cc3ccc4ncccc4c3)nn2)ccc1-n1ncc(CN)c1I,QOANFOVKGQGPMW-UHFFFAOYSA-N
rxn:1:60012:6339,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCSCC3)nn2)cc1C#N,DXMZEEFLSJHCTE-UHFFFAOYSA-N
rxn:1:44772:22637,COc1cc(-c2cn(CCC#Cc3cnc(Cl)c([N+](=O)[O-])c3)nn2)ccc1-n1ncc(CN)c1I,FBYUYXSIZLNERI-UHFFFAOYSA-N
rxn:1:56569:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cc(C(=O)O)c(N)cc4F)nn3)cc21,UOGMUOGYISWJBS-UHFFFAOYSA-N
rxn:1:42261:23567,Nc1cc(F)ccc1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,TYHSTGUENPBUGS-UHFFFAOYSA-N
rxn:1:62332:22741,CC(C)(C=O)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,FCMPSHWJWBPJIM-UHFFFAOYSA-N
rxn:1:64574:22760,CC(O)Cn1cc(-c2cncc(-n3nc(C4CCC4)c(Cl)c3I)c2)nn1,WAMXFUSYHWKKAD-UHFFFAOYSA-N
rxn:1:50325:37727,COc1cnc(F)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,WKZYOYSFZHPHOC-UHFFFAOYSA-N
rxn:1:59225:22698,CCc1cc(I)n(-c2cncc(-c3cn(S(=O)(=O)c4cccc(Cl)c4Cl)nn3)c2)n1,YPXVUDFJLOOEFE-UHFFFAOYSA-N
rxn:1:59225:22690,CCc1cc(Cl)n(-c2cncc(-c3cn(S(=O)(=O)c4cccc(Cl)c4Cl)nn3)c2)n1,YUEMFEVQQJMKGC-UHFFFAOYSA-N
rxn:1:61740:22799,CC(C)Cc1cc(I)n(-c2cncc(-c3cn(C(F)(F)C(N)=O)nn3)c2)n1,SGJSNFYBDYDUBU-UHFFFAOYSA-N
rxn:1:42592:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4ccc(F)cc4CN)nn3)cc21,NFDAQBCOYZBVJP-UHFFFAOYSA-N
rxn:1:42285:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4ccccc4CN)nn3)cc21,LRTGPMGRJMSHRD-UHFFFAOYSA-N
rxn:1:48333:23567,Nc1c(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)sc2c(I)cncc12,YLHRTVCCLXCMGK-UHFFFAOYSA-N
rxn:1:61784:18009,FCCn1nc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c2c1CCC2,PMZZHUXELFJOEQ-UHFFFAOYSA-N
rxn:1:47485:38457,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3ccc(N)c(Cl)c3)nn2)c(Cl)c1,KKMFPLAMNHCJAZ-UHFFFAOYSA-N
rxn:1:43741:4770,CC(CN)Nc1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,WHSZQDWFSLWHIV-UHFFFAOYSA-N
rxn:1:55769:103,NNC(=O)c1ccc(C2CC2Cn2cc(-c3sc4ccncc4c3N)nn2)s1,YGJZMQYWUPTNFR-UHFFFAOYSA-N
rxn:1:48926:34501,Nc1cc(F)c(C(O)C(O)CCn2cc(-c3ccc(F)s3)nn2)c(F)c1,RZQAYUNKABTDRT-UHFFFAOYSA-N
rxn:1:61589:6341,O=C(Cl)OC1(c2cn(Cc3ccc4c(c3)CNC4)nn2)CCSC1,DBODBEFVULZBSQ-UHFFFAOYSA-N
rxn:1:44441:23567,NC(=S)c1cccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1,JSMNGEDKNGEMFX-UHFFFAOYSA-N
rxn:1:55769:8558,NNC(=O)c1ccc(C2CC2Cn2cc(-c3ccc4c(N)n[nH]c4c3)nn2)s1,GKEUKQBLQGLZSX-UHFFFAOYSA-N
rxn:1:45608:23567,Cc1ccc(C=CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1O,MBZIIYNJASYKLX-UHFFFAOYSA-N
rxn:1:62559:7039,Cc1cc(-n2cc(C3(C=O)CC3)nn2)c2c(I)c[nH]c2n1,NJNSATWMZNTZQR-UHFFFAOYSA-N
rxn:1:62565:5727,CCC(Oc1ccccc1O)c1cn(-c2ccnc3[nH]cc(I)c23)nn1,JJSLJXAYMRJVST-UHFFFAOYSA-N
rxn:1:65438:2180,CSCC(N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,LRTNWQRKPLIRRM-UHFFFAOYSA-N
rxn:1:42675:20555,Cc1nc(C#CCn2cc(-c3cnc(Cl)c(I)c3N)nn2)sc1C(=O)O,RBMZWVQFGXEPME-UHFFFAOYSA-N
rxn:1:50008:39255,FC1(F)C(Cn2cc(CN=C=S)nn2)C1c1ccnc(Cl)c1Cl,DVWQBJMAUFYGNE-UHFFFAOYSA-N
rxn:1:42037:20555,Nc1c(-c2cn(CC#Cc3ncc(CO)s3)nn2)cnc(Cl)c1I,LRRFWLPFAFEMPM-UHFFFAOYSA-N
rxn:1:61740:22802,CC(C)Cc1nn(-c2cncc(-c3cn(C(F)(F)C(N)=O)nn3)c2)c(I)c1I,PFCSBRBAKUBEKB-UHFFFAOYSA-N
rxn:1:65427:22681,CC(=O)C(C)(C)n1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,GTLMXPFLCNIGQE-UHFFFAOYSA-N
rxn:1:62175:22693,CCc1nn(-c2cncc(-c3cn(C(C(=O)Cl)c4ccccc4)nn3)c2)c(Cl)c1I,OFMYLHLEADICSF-UHFFFAOYSA-N
rxn:1:43741:18314,CCc1cn(-c2cccc(OCc3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)c2)nc1N,NDLDLSBSEJUDSH-UHFFFAOYSA-N
rxn:1:62175:22700,CCc1nn(-c2cncc(-c3cn(C(C(=O)Cl)c4ccccc4)nn3)c2)c(I)c1Cl,IBNBMLUYBYCFQK-UHFFFAOYSA-N
rxn:1:55440:771,Clc1nccc(C2CC2Cn2cc(CCC3(CCI)N=N3)nn2)c1Cl,KHAJQNFEVGXEHZ-UHFFFAOYSA-N
rxn:1:55769:7789,COc1ccc2ncc(-c3cn(CC4CC4c4ccc(C(=O)NN)s4)nn3)n2n1,DBKRZUFUSSRTQY-UHFFFAOYSA-N
rxn:1:61556:22741,COC(=O)C(C)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,KMLDRKVEGRTTCR-UHFFFAOYSA-N
rxn:1:56706:31372,CNCCc1ccc(-c2cn(CC3CC3c3ccc4nccc(O)c4c3)nn2)cc1Cl,YVIDYIGNCOSJRI-UHFFFAOYSA-N
rxn:1:45172:31372,CNCCc1ccc(-c2cn(CCC#Cc3ccc4ncc([N+](=O)[O-])c(O)c4c3)nn2)cc1Cl,XISWHFBQXWOSEZ-UHFFFAOYSA-N
rxn:1:56842:22638,COC(=O)c1cc(C2CC2Cn2cc(Cn3ncc(CN)c3I)nn2)c(Cl)cc1N,CCFOPCXWCNWTNP-UHFFFAOYSA-N
rxn:1:55769:17984,CCCn1nc2c(c1-c1cn(CC3CC3c3ccc(C(=O)NN)s3)nn1)CSC2,OEZZZQMCXBFNPJ-UHFFFAOYSA-N
rxn:1:55769:31928,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cncc([N+](=O)[O-])c3N)nn2)s1,POIRLERVDNFIOR-UHFFFAOYSA-N
rxn:1:44407:38154,Cc1cc(O)c(I)c(-c2cn(CCC#Cc3ccc(C#N)c(N)c3)nn2)c1,XPZIXCNLLRATHQ-UHFFFAOYSA-N
rxn:1:55440:39255,S=C=NCc1cn(CC2CC2c2ccnc(Cl)c2Cl)nn1,DYSGBJFMMBPAFG-UHFFFAOYSA-N
rxn:1:62565:23281,C[C@@H](N)Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,BELVEVGUWMVZBX-SSDOTTSWSA-N
rxn:1:62565:8535,C[C@H](N)Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,BELVEVGUWMVZBX-ZETCQYMHSA-N
rxn:1:62565:39373,CC(N)Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,BELVEVGUWMVZBX-UHFFFAOYSA-N
rxn:1:62565:11733,OC(CCc1cn(-c2ccnc3[nH]cc(I)c23)nn1)C(F)(F)F,AVOLSPAKUKQDGR-UHFFFAOYSA-N
rxn:1:62565:7796,NC(Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1)C(F)(F)F,AUPIQBTXLYBBTH-UHFFFAOYSA-N
rxn:1:65438:31857,COC[C@H](N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,XXXNRRCQICCZGU-NSHDSACASA-N
rxn:1:50027:771,Fc1cnc(Cl)cc1C1C(Cn2cc(CCC3(CCI)N=N3)nn2)C1(F)F,USFQVMIQHMSIJF-UHFFFAOYSA-N
rxn:1:63465:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4CCC[C@H]4O)nn3)c2)c(I)c1I,XQMOPYCXPGNIJP-HZPDHXFCSA-N
rxn:1:62514:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4CCC[C@@H]4O)nn3)c2)c(I)c1I,XQMOPYCXPGNIJP-HOTGVXAUSA-N
rxn:1:45582:6349,O=C(Cl)OC1(c2cn(Cc3cc4c(F)cccc4nc3Cl)nn2)CCCC1,HGGDRPCRAJQDNR-UHFFFAOYSA-N
rxn:1:49421:22721,CC(C)c1nn(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)c(I)c1I,BOJOSDYVNXUJEU-MAUKXSAKSA-N
rxn:1:61855:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4OC)nn3)c2)c(I)c1I,AMYLHOKSAGAJEI-HOTGVXAUSA-N
rxn:1:61784:707,CC(C)C(=O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HXALFMIJCICPCN-UHFFFAOYSA-N
rxn:1:49432:3066,CC(C)(c1ccncc1)c1cn(C2(CI)CCNC2)nn1,WGQUWTZDVFSANL-UHFFFAOYSA-N
rxn:1:49432:2577,CC(C)(CF)c1cn(C2(CI)CCNC2)nn1,ACHALGBZMJBLFY-UHFFFAOYSA-N
rxn:1:62565:23189,NCC1(Cc2cn(-c3ccnc4[nH]cc(I)c34)nn2)CC(F)(F)C1,IYNHQFRFZSYTRI-UHFFFAOYSA-N
rxn:1:61784:23092,CC1(C)CC(N)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,JZNOCGVHXICENY-UHFFFAOYSA-N
rxn:1:51165:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4CCC[C@@H]4O)nn3)c2)c(I)c1I,XQMOPYCXPGNIJP-CVEARBPZSA-N
rxn:1:50011:771,FC1(F)C(Cn2cc(CCC3(CCI)N=N3)nn2)C1c1cnc(Cl)c(Cl)c1,GFVZVDBLJGYXFJ-UHFFFAOYSA-N
rxn:1:45471:6349,COc1ccc2cc(Cn3cc(C4(OC(=O)Cl)CCCC4)nn3)c(Cl)nc2c1,OEEZYACXICILBS-UHFFFAOYSA-N
rxn:1:50293:39255,FC1(F)C(Cn2cc(CN=C=S)nn2)C1c1c(Cl)nc(Cl)nc1Cl,JXCZQCZFNADYOH-UHFFFAOYSA-N
rxn:1:60111:1731,Nc1nnc(Cl)cc1-c1cn(I)nn1,FYLLMOWKDJKDQD-UHFFFAOYSA-N
rxn:1:55441:39255,Fc1c(C2CC2Cn2cc(CN=C=S)nn2)ccnc1Cl,CAZJROJXHOASMZ-UHFFFAOYSA-N
rxn:1:50009:39255,Fc1c(C2C(Cn3cc(CN=C=S)nn3)C2(F)F)ccnc1Cl,RKNAZPSMCZTESU-UHFFFAOYSA-N
rxn:1:43741:18505,Cc1cn(CCCO)nc1-c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,CLVMIHMBECKGEB-UHFFFAOYSA-N
rxn:1:61784:31819,N#CCc1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)n1,VZNXSIIITHDOQY-UHFFFAOYSA-N
rxn:1:49491:5582,Cc1cc(-n2cc(C3(Oc4cccc(I)c4)CCCC3)nn2)ccn1,IVLYAWLYAYWYQG-UHFFFAOYSA-N
rxn:1:43741:28924,OCCCc1cccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)c1,JJEQRDABOCZWLK-UHFFFAOYSA-N
rxn:1:50325:7789,COc1ccc2ncc(-c3cn(CC4C(c5ccc(C(=O)NN)s5)C4(F)F)nn3)n2n1,PXOPHUSNMIPNCJ-UHFFFAOYSA-N
rxn:1:55506:23567,Nc1cccc(C2CC2Cn2cc(-c3sc4c(I)cncc4c3N)nn2)c1O,UMSOQVZOLVFOGT-UHFFFAOYSA-N
rxn:1:49491:5592,Cc1cc(-n2cc(C3(Oc4ccc(I)cc4)CCCC3)nn2)ccn1,LMKFCIUZPXBJGR-UHFFFAOYSA-N
rxn:1:55723:22638,NCc1cnn(Cc2cn(CC3CC3c3cc(Cl)c(O)cc3Cl)nn2)c1I,CQRPGSBYGGVTIH-UHFFFAOYSA-N
rxn:1:65416:22713,CC(C)c1nn(-c2cncc(-c3cn(C4CC4)nn3)c2)c(Cl)c1I,YVPTZMMXGPTHSW-UHFFFAOYSA-N
rxn:1:43741:17734,OCCn1nc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1C1CCCCC1,CZBBCKBTKXQFKL-UHFFFAOYSA-N
rxn:1:64651:22733,O=S(=O)(c1ccc(Cl)cc1)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,BHDYHXIXJIZINI-UHFFFAOYSA-N
rxn:1:56842:28417,COC(=O)c1cc(C2CC2Cn2cc(CC(C)I)nn2)c(Cl)cc1N,DPTFBNFQJYVKNA-UHFFFAOYSA-N
rxn:1:51407:39255,COC(=O)c1cc(C2C(Cn3cc(CN=C=S)nn3)C2(F)F)c(Cl)cc1N,OLFINSJDSBNEQV-UHFFFAOYSA-N
rxn:1:55769:18162,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c4c(nn3CCF)CCSC4)nn2)s1,CIIASZUYHKIDCF-UHFFFAOYSA-N
rxn:1:50325:23902,NNC(=O)c1ccc(C2C(Cn3cc(-c4cnn5c4OCC5)nn3)C2(F)F)s1,GFRVSLZCFKDNLI-UHFFFAOYSA-N
rxn:1:50325:18162,NNC(=O)c1ccc(C2C(Cn3cc(-c4c5c(nn4CCF)CCSC5)nn3)C2(F)F)s1,QXGBFEDDZKDTMT-UHFFFAOYSA-N
rxn:4:211350:228427,COc1ccc(-c2csc3cnc(Cl)nc23)c(F)c1Cl,CLWGSSFISRGEPJ-UHFFFAOYSA-N
rxn:4:211350:225349,CCCOc1c(F)c(F)c(-c2csc3cnc(Cl)nc23)c(F)c1F,ADLGWAAOWCQACL-UHFFFAOYSA-N
rxn:4:211350:228440,COc1cc(Cl)c(F)c(-c2csc3cnc(Cl)nc23)c1,BBSTXLZKZUQVIE-UHFFFAOYSA-N
rxn:4:211350:228421,COc1cc(Cl)cc(-c2csc3cnc(Cl)nc23)c1F,ZTFXWZVOLPSTFQ-UHFFFAOYSA-N
rxn:4:211350:228577,CC#Cc1cncc(-c2csc3cnc(Cl)nc23)c1,ZDPBEABTVHQUBU-UHFFFAOYSA-N
rxn:4:211350:226525,CCCOc1ccc(-c2csc3cnc(Cl)nc23)c(F)c1F,SQCQZEMYPKCUTI-UHFFFAOYSA-N
rxn:4:211350:228402,COc1c(Cl)ccc(-c2csc3cnc(Cl)nc23)c1F,FBUUVZKCEOTOTI-UHFFFAOYSA-N
rxn:4:211350:228405,COc1cc(F)c(-c2csc3cnc(Cl)nc23)cc1Cl,IYDBSVIKHKHVHF-UHFFFAOYSA-N
rxn:4:208987:228694,CCN(C)c1csc(-c2cnc(C)nc2C2CC2)c1,JUPFQUFWLIZVIG-UHFFFAOYSA-N
rxn:4:199457:226950,CCOC(=O)Cc1ccc(-c2cc(C)c3ncccc3c2)c(C#N)c1[N+](=O)[O-],HOSYCOSXBMEKBX-UHFFFAOYSA-N
rxn:4:212256:228272,COc1c(C)ccc(-c2cc(C)cc3cnc(Cl)nc23)c1F,XAUKCCKQKIHZFQ-UHFFFAOYSA-N
rxn:4:200146:223414,COC(=O)Cc1cc(-c2ccnc3[nH]ccc23)cc(C#N)c1[N+](=O)[O-],JDUQCXFGOHGVAD-UHFFFAOYSA-N
rxn:4:217439:227169,CSc1ncc2ccc(-c3cc(F)c4ncccc4c3)n2n1,KEDSBRQIEFZJNF-UHFFFAOYSA-N
rxn:4:211350:223319,Cc1cc(-c2csc3cnc(Cl)nc23)cc2cn[nH]c12,JLDDFISUPPIPGH-UHFFFAOYSA-N
rxn:4:201456:228351,CCN(CC)S(=O)(=O)c1cncc(-c2cc(-n3ccnc3)cs2)c1,OOABHBQPAAAPDG-UHFFFAOYSA-N
rxn:4:209944:228427,COc1ncc2scc(-c3ccc(OC)c(Cl)c3F)c2n1,ORONHKVBHSDKGN-UHFFFAOYSA-N
rxn:4:206432:229306,Cc1cnc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)s1,CDQBCFILVBFMDY-UHFFFAOYSA-N
rxn:4:206404:229313,Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2)sn1,FVDPXMJNUFFRJT-UHFFFAOYSA-N
rxn:4:200137:227844,COC(=O)Cc1ccc(-c2ccc3ncccc3c2)c(C#N)c1[N+](=O)[O-],PJBKIRNWODOCOG-UHFFFAOYSA-N
rxn:4:206432:229009,O=S(=O)(c1cncc(-c2cc(C3CC3)cs2)c1Cl)N1CCCC1,HZHYRJYLBCLOSP-UHFFFAOYSA-N
rxn:4:207411:228213,O=S(=O)(C1CC1)n1ccc2c(-c3cc(-n4cccc4)cs3)cncc21,NWRWVCQJZDRXJF-UHFFFAOYSA-N
rxn:4:188896:227178,CS(=O)(=O)Cc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],XEECFOFNYFTNTB-UHFFFAOYSA-N
rxn:4:184516:227178,CCOC(=O)Cc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],SZWAASLTMAZYSP-UHFFFAOYSA-N
rxn:4:207411:229205,CCc1csc(-c2cncc3c2ccn3S(=O)(=O)C2CC2)c1,MSSKZOPSZHXWDA-UHFFFAOYSA-N
rxn:4:207411:229082,CN(C)c1csc(-c2cncc3c2ccn3S(=O)(=O)C2CC2)c1,NGHQFGRWXVZLNQ-UHFFFAOYSA-N
rxn:4:208320:223386,Cc1cc(-c2cc(/C=N/O)ccc2Cl)c(Cl)nc1C#N,IUOMWZQIKNZKNX-CNHKJKLMSA-N
rxn:4:181410:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(C2CC2)ccc1Cl,RIBFSKKGEADXEX-UHFFFAOYSA-N
rxn:4:194935:228213,C#Cc1cc(Cl)c(-c2cc(-n3cccc3)cs2)cn1,AOLPNXBOYSAGCY-UHFFFAOYSA-N
rxn:4:188527:227178,CCOc1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],SNVPZQJBUZHNMX-UHFFFAOYSA-N
rxn:4:177282:223385,CC(C)OCc1ccc(-c2cc(C=NO)ccc2Cl)c(Cl)c1,OOWXULQEHRGUNM-UHFFFAOYSA-N
rxn:4:214547:227367,CCOc1cc(Cl)c(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)cc1C,MKNRJFILNXKVET-UHFFFAOYSA-N
rxn:4:214547:226352,Cc1cc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)c(Cl)cc1OC(C)C,RWQCYBXYGBPDPR-UHFFFAOYSA-N
rxn:4:220296:228847,Cc1cc(Cl)cc(F)c1-c1ccc(Cc2nnn[nH]2)cc1,PWBBUDREGBOVPV-UHFFFAOYSA-N
rxn:4:207305:228972,COc1cc(-c2cc(C(F)(F)F)cs2)c2ccnc(C#N)c2c1,DWGCSAUNNUDQFG-UHFFFAOYSA-N
rxn:4:194935:229082,C#Cc1cc(Cl)c(-c2cc(N(C)C)cs2)cn1,GZKUKNMBOODKAT-UHFFFAOYSA-N
rxn:4:207305:226453,COc1cc(-c2cc(-c3ccccc3F)cs2)c2ccnc(C#N)c2c1,VXIBFZXETSGBSQ-UHFFFAOYSA-N
rxn:4:195392:229009,C#Cc1cc(C)c(-c2cc(C3CC3)cs2)cn1,BJPNJAIQOCKBRZ-UHFFFAOYSA-N
rxn:4:214547:228959,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2c(F)ccc(F)c2Cl)cc1,GWOVBINRLKZLIP-UHFFFAOYSA-N
rxn:4:210459:227656,Cc1cc(-c2cc(N3CCOCC3)cs2)c2ccnc(C#N)c2c1Cl,GEVWVDSNXBZLKZ-UHFFFAOYSA-N
rxn:4:188470:223328,COC(=O)c1cc(F)cc(-c2cnc3[nH]cc(C)c3c2)c1[N+](=O)[O-],DINHVGXFCNRPNW-UHFFFAOYSA-N
rxn:4:192034:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)cnc1C,QVTDIJGUDZAQDK-UHFFFAOYSA-N
rxn:4:196181:229336,Cc1cc(-c2cncs2)c(F)c(S(N)(=O)=O)c1,RDIDPOKGNDJDRF-UHFFFAOYSA-N
rxn:4:217293:227086,N#Cc1cnc2[nH]cc(-c3ccnc(C4CCCC4)c3)c2c1Cl,RHULZNBKIFLTIN-UHFFFAOYSA-N
rxn:4:203107:227193,CN(C)S(=O)(=O)Oc1cncc(-c2ccc3ncccc3c2F)c1,WIDFSZIGOQJSAI-UHFFFAOYSA-N
rxn:4:203107:229268,Cc1cc(-c2cncc(OS(=O)(=O)N(C)C)c2)sc1Cl,ZVTMINXHISKKOB-UHFFFAOYSA-N
rxn:4:217293:228132,N#CCc1cccc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1F,AOMPZGWNNJNEOC-UHFFFAOYSA-N
rxn:4:184346:229205,CCOC(=O)CC(=O)c1cc(-c2cc(CC)cs2)cnc1Cl,ILIPJHLIMOWKCL-UHFFFAOYSA-N
rxn:4:205245:227622,CCc1cc(C#N)ncc1-c1cc(-n2ccc(C)n2)cs1,WRCTXEKMBARUIK-UHFFFAOYSA-N
rxn:4:218082:229157,N#Cc1nccc(-c2n[nH]c3c(Cl)ccnc23)n1,DZGXEHRFUBJWEN-UHFFFAOYSA-N
rxn:4:202922:223410,COc1cc(-c2c[nH]c3cnccc23)cnc1CC#N,NOBJROGLYVPXHO-UHFFFAOYSA-N
rxn:4:208458:229009,NS(=O)(=O)c1cc(-c2cc(C3CC3)cs2)cnc1Cl,ORXAWSNBQKPYEK-UHFFFAOYSA-N
rxn:4:185829:223325,COC(=O)Cc1cc(-c2cccc3[nH]nc(C)c23)cc(C#N)c1F,HMDFFVJYBWNNHT-UHFFFAOYSA-N
rxn:4:206463:229234,CSc1ccc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)s1,LJJSOOOWHASWFR-UHFFFAOYSA-N
rxn:4:218260:225812,Cc1cc(-c2cc(C)c3ncnn3c2)c(F)c(OC(C)C)c1F,PZDPDGWLARJTJW-UHFFFAOYSA-N
rxn:4:211527:226600,CCOc1c(F)c(C)cc(-c2c[nH]c3cncc(Cl)c23)c1F,HBCBBEODUBLLSD-UHFFFAOYSA-N
rxn:4:203107:228807,CSc1ccc(Cl)cc1-c1cncc(OS(=O)(=O)N(C)C)c1,WKFWLPILEDDYIN-UHFFFAOYSA-N
rxn:4:191398:229205,CCc1csc(-c2cnc(F)c(C(=O)C(F)F)c2)c1,MJXZJJKFPQLMSM-UHFFFAOYSA-N
rxn:4:203107:228990,CCCc1ccc(-c2cncc(OS(=O)(=O)N(C)C)c2)s1,XMXNXAGEXVLMEI-UHFFFAOYSA-N
rxn:4:212083:226002,CC(=O)Oc1cc(-c2cnc3[nH]cc(C)c3c2Cl)ccc1[N+](=O)[O-],MTZMIGNVIOLFOZ-UHFFFAOYSA-N
rxn:4:198818:226000,CC(=O)Oc1ccc(-c2ccc3ccnc(Cl)c3c2F)cc1[N+](=O)[O-],XRMUREJNQPCRSP-UHFFFAOYSA-N
rxn:4:217257:227422,N#Cc1ncc(-c2cc(-c3cccnc3)cs2)c2cc[nH]c12,HBIPBFIFPQVXNG-UHFFFAOYSA-N
rxn:4:196177:229075,Cc1cc(-c2cc(S(N)(=O)=O)cc(C)c2F)sc1C#N,MKBQPPFKFGQAJV-UHFFFAOYSA-N
rxn:4:201458:229321,CCN(CC)S(=O)(=O)c1cncc(-c2ccoc2Cl)c1Cl,AYLCWARNKYDTAY-UHFFFAOYSA-N
rxn:4:196179:226941,Cc1cc2c(-c3ccc(S(N)(=O)=O)c(C)c3F)cccc2cn1,INYPWRGCEXNKKM-UHFFFAOYSA-N
rxn:4:218105:227850,Clc1ncc2ccc(-c3ccc4cnccc4c3)n2n1,SEKIKWNVEFGDQX-UHFFFAOYSA-N
rxn:4:198797:226000,CC(=O)Oc1ccc(-c2cc(F)c3ccnc(Cl)c3c2)cc1[N+](=O)[O-],YQIPORPIKXRMBN-UHFFFAOYSA-N
rxn:4:203107:229205,CCc1csc(-c2cncc(OS(=O)(=O)N(C)C)c2)c1,UIQQKCMMNLDVBB-UHFFFAOYSA-N
rxn:4:217236:224744,CC(C)(C)OC(=O)c1cc(F)c(-c2c[nH]c3ccnc(C#N)c23)cc1Cl,WGZXNLRYBSBEKU-UHFFFAOYSA-N
rxn:4:199127:229331,O=C1c2cncc(-c3cccs3)c2CCC1F,OIYSQZGSTGUXDO-UHFFFAOYSA-N
rxn:4:201458:229318,CCN(CC)S(=O)(=O)c1cncc(-c2ccsc2Cl)c1Cl,YUOQHACEQSGGAC-UHFFFAOYSA-N
rxn:4:218105:223217,O=c1[nH]ccc2cc(-c3ccc4cnc(Cl)nn34)ccc12,ONSYIPZLPLGTJV-UHFFFAOYSA-N
rxn:4:198772:226717,CCOc1ccc(-c2cccc3cncc(F)c23)cc1[N+](=O)[O-],UYODJDUGFYDLET-UHFFFAOYSA-N
rxn:4:207305:226571,COc1cc(-c2cnn(CC3CCOCC3)c2)c2ccnc(C#N)c2c1,WDDGUXNBNOPSTK-UHFFFAOYSA-N
rxn:4:203107:227192,CN(C)S(=O)(=O)Oc1cncc(-c2ccc3c(Cl)ccnc3c2)c1,LXEQIHNFDRDCAE-UHFFFAOYSA-N
rxn:4:196329:227284,Cc1cc(-c2cncs2)cc(-c2cc(C#N)ncc2C2CC2)c1,JITKOXXOQUUMLO-UHFFFAOYSA-N
rxn:4:217221:229202,CCc1ccc(-c2ccc([N+](=O)[O-])c3nonc23)s1,RFTQDBAHCIRHRW-UHFFFAOYSA-N
rxn:4:198962:225745,Cc1ccc2ncccc2c1-c1ccc(CC(C)C)c([N+](=O)[O-])c1,UFAVHNSZCDQAAW-UHFFFAOYSA-N
rxn:4:203102:227622,Cc1ccn(-c2csc(-c3cnc(Cl)nc3OCC(C)C)c2)n1,HPHJFQBEJSPVKF-UHFFFAOYSA-N
rxn:4:216385:227035,N#Cc1cc(-c2cc(C#N)ncn2)cc(C2CC2)c1,DSCJUXQZLGSUOZ-UHFFFAOYSA-N
rxn:4:217293:229010,CC(C)c1csc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,FPHKOUQEBQTLSK-UHFFFAOYSA-N
rxn:4:192198:223328,Cc1c[nH]c2ncc(-c3ccc([N+](=O)[O-])c(C4CC4)c3)cc12,SGNPXXIIUBOYNO-UHFFFAOYSA-N
rxn:4:217293:227617,Cc1cn(-c2csc(-c3c[nH]c4ncc(C#N)c(Cl)c34)c2)cn1,DRVSIFVTLWEIDS-UHFFFAOYSA-N
rxn:4:196032:228562,CCC(C)c1csc(-c2cnc(C)c(C(C)=O)c2)c1,VNEGFONJTCIORR-UHFFFAOYSA-N
rxn:4:199127:228990,CCCc1ccc(-c2cncc3c2CCC(F)C3=O)s1,XFVZSXSUNPZEIK-UHFFFAOYSA-N
rxn:4:218072:227579,CCOc1c(F)cc(-c2c[nH]c3ncc(Cl)nc23)cc1F,XKFHLMJKZDFBMQ-UHFFFAOYSA-N
rxn:4:218072:227448,Fc1cc(-c2c[nH]c3ncc(Cl)nc23)ccc1C1COC1,ZKEDURRZOSRFFN-UHFFFAOYSA-N
rxn:4:195167:223320,Cc1cc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c2cn[nH]c2c1,WPDSNRJDQHUVLG-UHFFFAOYSA-N
rxn:4:217245:228269,COc1cc(-c2c[nH]c3cncc(C#N)c23)c(F)cc1C,FNTYCGGERHZWIQ-UHFFFAOYSA-N
rxn:4:217298:227585,CCOc1c(-c2c[nH]c3c(C#N)ncc(F)c23)ccc(Cl)c1F,ZHPDLKPDPVPRFI-UHFFFAOYSA-N
rxn:4:206463:229011,O=S(=O)(c1cncc(-c2ccc(C3CC3)s2)c1)N1CCC(F)(F)C1,CNKQFJKRUNBELZ-UHFFFAOYSA-N
rxn:4:188139:226931,Cc1ccc2ncccc2c1-c1ccc(OC(F)F)c([N+](=O)[O-])c1,ZYMWKBIZSZYZIN-UHFFFAOYSA-N
rxn:4:205113:229011,COc1cc(-c2ccc(C3CC3)s2)cnc1C#N,FASJMSRQQAFTSX-UHFFFAOYSA-N
rxn:4:218072:228169,CCOc1ccc(-c2c[nH]c3ncc(Cl)nc23)cc1Cl,ITCIRRBFKNXYMP-UHFFFAOYSA-N
rxn:4:207974:228465,COC(=O)c1sc(-c2scnc2C#N)cc1Cl,PPNUWHUDGNRHOW-UHFFFAOYSA-N
rxn:4:211944:226000,CC(=O)Oc1ccc(-c2c[nH]c3cncc(C)c23)cc1[N+](=O)[O-],UOPKEHTUBBWBCS-UHFFFAOYSA-N
rxn:4:205034:227178,N#Cc1c(Cl)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],BOCOFCRWZMGAJS-UHFFFAOYSA-N
rxn:4:199457:229175,CCOC(=O)Cc1ccc(-c2ccnc(Cl)c2F)c(C#N)c1[N+](=O)[O-],NIAXCHARACDNOY-UHFFFAOYSA-N
rxn:4:200131:229106,COC(=O)Cc1cc(C#N)cc(-c2cc(C)cnc2F)c1[N+](=O)[O-],JRZRRDAJMBSBCN-UHFFFAOYSA-N
rxn:4:199454:229106,CCOC(=O)Cc1ccc(-c2cc(C)cnc2F)c([N+](=O)[O-])c1C#N,MJENAJVVKKQHNS-UHFFFAOYSA-N
rxn:4:196522:228514,c1cc(-c2cncc(C3CCOC3)c2)cc(C2CC2)c1,GMVFCDFVKDMQHQ-UHFFFAOYSA-N
rxn:4:217479:226043,COc1c(F)cc(Cl)c(-c2cc3ncnc(Cl)c3cc2[N+](=O)[O-])c1[N+](=O)[O-],LUULRBMGNCIFSZ-UHFFFAOYSA-N
rxn:4:184305:227177,COC(=O)COc1c(F)cc(-c2cccc3ccnc(Cl)c23)c(F)c1[N+](=O)[O-],HFNOPXFKAZUIDL-UHFFFAOYSA-N
rxn:4:202849:226744,CCc1cc(-c2cc(C(=O)OC)[nH]c2C#N)cnc1C(F)(F)F,LHTZIUCNEJLJOU-UHFFFAOYSA-N
rxn:4:192765:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1-c1ccccc1,ZFBQIKXTHJIXAJ-UHFFFAOYSA-N
rxn:4:202849:228978,CCc1ccc(-c2cc(C(=O)OC)[nH]c2C#N)cc1,KUXHZHFRBJPDOG-UHFFFAOYSA-N
rxn:4:202849:228383,COC(=O)c1cc(-c2cnc(C(F)F)c(C)c2)c(C#N)[nH]1,XVZAUNIGYVGQLF-UHFFFAOYSA-N
rxn:4:217551:227358,CCOc1cc(C)cc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1F,YTKGZHNQBVYHDW-UHFFFAOYSA-N
rxn:4:188710:227283,COC(OC)c1cncc(-c2cc(C#N)nc(C3CC3)c2)c1,PPKOSAXFIGCZIS-UHFFFAOYSA-N
rxn:4:185819:223386,COC(=O)Cc1cc(C#N)c(F)c(-c2cc(/C=N/O)ccc2Cl)c1,IGUGZPCQYOAJNU-ZVBGSRNCSA-N
rxn:4:201265:228018,COC(=O)c1cc(-c2cc(F)cc(C3CC3)c2)cc(C#N)c1[N+](=O)[O-],UTBYPLPSMNVPJN-UHFFFAOYSA-N
rxn:4:202849:228646,COC(=O)c1cc(-c2cc(C)c(C)c(F)c2)c(C#N)[nH]1,INDVFKOTXDLFMU-UHFFFAOYSA-N
rxn:4:201265:228915,COC(=O)c1cc(-c2cc(OC)cnc2F)cc(C#N)c1[N+](=O)[O-],OZKAVIZRQRMANK-UHFFFAOYSA-N
rxn:4:200146:228936,COC(=O)Cc1cc(-c2c(F)ncc(Cl)c2C)cc(C#N)c1[N+](=O)[O-],QFPNTZFEHGGQEH-UHFFFAOYSA-N
rxn:4:199007:227798,Cc1ccc2cncc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c2c1,LOZWJQCWOPTYKG-UHFFFAOYSA-N
rxn:4:217551:227258,CCCOc1ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(F)c1,ZYXJMOZHQACLTH-UHFFFAOYSA-N
rxn:4:202895:228673,N#CCc1cc(-c2cccc3nscc23)cc(F)c1[N+](=O)[O-],JSWSTEUEYSCVLS-UHFFFAOYSA-N
rxn:4:217341:226796,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(-n4ccnc4)ncc3F)c2c1,RFRFLIKFSNTJDK-UHFFFAOYSA-N
rxn:4:217341:228402,COc1c(Cl)ccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c1F,RERQVVIBPFXXLB-UHFFFAOYSA-N
rxn:4:212083:223283,CNc1ccc(-c2cnc3[nH]cc(C)c3c2Cl)cc1[N+](=O)[O-],QXWPFDWODVEVIZ-UHFFFAOYSA-N
rxn:4:185819:223325,COC(=O)Cc1cc(C#N)c(F)c(-c2cccc3[nH]nc(C)c23)c1,QODQDZLPWGRGLW-UHFFFAOYSA-N
rxn:4:218072:228354,Clc1cnc2[nH]cc(-c3ccc(-n4ccnc4)s3)c2n1,FBVPUAYHTNHPEG-UHFFFAOYSA-N
rxn:4:208816:229205,CCc1csc(-c2cc(C)c(S(N)(=O)=O)cn2)c1,SCPAHFKKRDGSJJ-UHFFFAOYSA-N
rxn:4:212078:225797,Cc1c[nH]c2nc(Cl)c(-c3ccc(C(C)(C)C)c([N+](=O)[O-])c3)cc12,SMYXSMUKRBTXQP-UHFFFAOYSA-N
rxn:4:212344:227794,Cc1cc2c(-c3cc([N+](=O)[O-])cc(Cl)c3F)cn(C)c2cn1,YKIPEUBKQORXCK-UHFFFAOYSA-N
rxn:4:218072:227370,Fc1cc(-c2c[nH]c3ncc(Cl)nc23)ccc1OC1CC1,FIUCLKDCXOJYEV-UHFFFAOYSA-N
rxn:4:218072:227902,CCc1cc(-c2c[nH]c3ncc(Cl)nc23)ccc1C#N,VPELYOFJKSGYGK-UHFFFAOYSA-N
rxn:4:211350:225745,CC(C)Cc1ccc(-c2csc3cnc(Cl)nc23)cc1[N+](=O)[O-],QJNYYHJNYGGHBL-UHFFFAOYSA-N
rxn:4:211465:226000,CC(=O)Oc1ccc(-c2c[nH]c3cnc(Cl)cc23)cc1[N+](=O)[O-],XEYKHIVJRJLJLM-UHFFFAOYSA-N
rxn:4:218127:229157,N#Cc1nccc(-c2cc(Cl)c3[nH]ncc3n2)n1,DOZOYYOSGDNXGY-UHFFFAOYSA-N
rxn:4:196179:229338,Cc1c(S(N)(=O)=O)ccc(-c2ccns2)c1F,IHQUCRPAYAAUEC-UHFFFAOYSA-N
rxn:4:205315:226931,CCc1ncc(-c2c(C)ccc3ncccc23)cc1[N+](=O)[O-],KJRSWJYHEWAMTF-UHFFFAOYSA-N
rxn:4:217293:224363,CCN(CC)S(=O)(=O)c1cc(OC)cc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,XULVJSHZQQMAMA-UHFFFAOYSA-N
rxn:4:205353:226707,N#CC1(c2cncc(-c3cnc(Cl)c(-c4ccco4)c3)c2)CC1,MTSLRKNJLUJZSK-UHFFFAOYSA-N
rxn:4:198772:226000,CC(=O)Oc1ccc(-c2cccc3cncc(F)c23)cc1[N+](=O)[O-],QDMCMYJFXMGODH-UHFFFAOYSA-N
rxn:4:211470:226000,CC(=O)Oc1ccc(-c2cccc3[nH]c(Cl)nc23)cc1[N+](=O)[O-],XCHUSRZQCKQYSP-UHFFFAOYSA-N
rxn:5:181279:228429:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1c(F)ccc(SC)c1F,BMKHNQJSEXCLDE-UHFFFAOYSA-N
rxn:5:195792:228319:228599,COc1ccc(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)cc1C,MBLOCFVIWKLEEM-UHFFFAOYSA-N
rxn:5:194947:228319:227828,COc1nccc(-c2cccc(C#N)c2-c2cccc(C3CC3)c2C)c1OC,PPFDWZLTRNDONK-UHFFFAOYSA-N
rxn:5:194947:229063:228429,CSc1ccc(F)c(-c2c(C#N)cccc2-c2ccncc2C#N)c1F,XFRLDKHPNRHCTL-UHFFFAOYSA-N
rxn:5:181432:228009:229114,Cc1cc(-c2cccc(C3CC3)c2-c2ccc(C3CC3)c(F)c2)c(F)cn1,WGZDFCCEULODCK-UHFFFAOYSA-N
rxn:5:195792:228319:228625,CCc1ccc(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)c(F)c1,OSIQBBPBOLDVBK-UHFFFAOYSA-N
rxn:5:195792:228319:228279,CCc1cc(F)c(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)c(F)c1,KJXLONYOPMICGK-UHFFFAOYSA-N
rxn:5:181432:228612:228319,COc1cccc(-c2c(-c3ccnc(OC)c3OC)cccc2C2CC2)c1C,SWURYXIRJCWCGA-UHFFFAOYSA-N
rxn:5:195792:228319:226875,COc1nccc(-c2cncc(C3CC3)c2-c2cc(F)c(OC(F)F)cc2F)c1OC,UHEUHIUGRQFHEH-UHFFFAOYSA-N
rxn:5:194936:223321:229283,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1ccncc1,OIFJHRXCMZOIKE-UHFFFAOYSA-N
rxn:5:194936:223468:228805,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(SC)c1F,ZNPGDAAIQWEDLM-UHFFFAOYSA-N
rxn:5:195792:228319:228434,COc1nccc(-c2cncc(C3CC3)c2-c2ccc(C(F)F)c(F)c2)c1OC,KZTZBQWVCJBRGT-UHFFFAOYSA-N
rxn:5:179174:228319:228420,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(SC)c(F)c1,XFHMBKFKTHMZJO-PKNBQFBNSA-N
rxn:5:194936:223416:228927,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1c(F)ccnc1OC,RZVKDBWUKKWZRL-UHFFFAOYSA-N
rxn:5:176998:228046:228419,CSc1cc(F)c(-c2c(OCC3CC3)cccc2-c2ccnc3c2ccn3C)cc1F,VDUUASWHVVUUDK-UHFFFAOYSA-N
rxn:5:194936:223456:227104,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccsc2)c1,PYHXJTAUJHVXHS-UHFFFAOYSA-N
rxn:5:180876:229191:228711,C#Cc1ccc(-c2c(F)ccnc2F)cc1-c1cc(C)cnc1C#N,FCNFEVQPRIWGPM-UHFFFAOYSA-N
rxn:5:194936:229009:227692,C#Cc1ncc(-c2cc(C3CC3)cs2)cc1-c1cccc([N+](=O)[O-])c1OC,UDOYPKGXKRAUNB-UHFFFAOYSA-N
rxn:5:181285:229063:227980,CCc1cccc(-c2ccncc2C#N)c1-c1ccc(C2CC2)cc1F,AQLVAWHPBXVKCY-UHFFFAOYSA-N
rxn:5:194936:228711:228487,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cccc(F)c1[N+](=O)[O-],LMNITAUSCLTODD-UHFFFAOYSA-N
rxn:5:198280:223462:226326,Cc1cc(-c2cc(-c3cccc(C4(C#N)CC4)c3F)cnc2C)n[nH]1,UUYBIGPFKJGECA-UHFFFAOYSA-N
rxn:5:195323:228046:228420,COc1nccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(SC)c(F)c1,UYKOVGWTWSZKPX-UHFFFAOYSA-N
rxn:5:180883:223446:228777,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(OC)cc1F,WQJNISWVHLKJDX-UHFFFAOYSA-N
rxn:5:180883:228824:229021,C#Cc1cccc(-c2c(F)cc(C)cc2F)c1-c1ccnc(C)c1C,ICBIZGKKIYATQG-UHFFFAOYSA-N
rxn:5:181285:228913:228613,CCc1ccc(-c2c(CC)cccc2-c2ccnc(OC)c2F)cc1F,OIPXWIXTEJKNFK-UHFFFAOYSA-N
rxn:5:181067:228046:228419,COc1ccc(-c2ccnc3c2ccn3C)c(-c2cc(F)c(SC)cc2F)c1,JHWNNZNGTKQQNA-UHFFFAOYSA-N
rxn:5:195312:228319:227100,COc1cncc(-c2ccnc(OC)c2OC)c1-c1c(C)cc(C2CC2)cc1F,BPOGYOWXWPYUKQ-UHFFFAOYSA-N
rxn:5:194936:228916:229065,C#Cc1ncc(-c2cc(F)ncc2OC)cc1-c1ccnc(C#N)c1,XQDQWWHMLDTGGC-UHFFFAOYSA-N
rxn:5:194936:222416:227429,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1cncc(-c2cccs2)c1,LTZWNYSOLIIRBT-UHFFFAOYSA-N
rxn:5:194936:223410:229236,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cc(OC)cs1,AFXYOQFDKHXBKX-UHFFFAOYSA-N
rxn:5:194936:223415:229125,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1cncc(C)c1F,TVKFVMHPCVZAMO-UHFFFAOYSA-N
rxn:5:194936:229063:229232,C#Cc1ncc(-c2ccncc2C#N)cc1-c1scnc1CC,LNQAQZNEDVWZEZ-UHFFFAOYSA-N
rxn:5:198417:222416:226026,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)sc23)cc1F,QGFSDZCMVDMSLI-UHFFFAOYSA-N
rxn:5:180878:227980:228914,C#Cc1cccc(-c2ccnc(F)c2OC)c1-c1ccc(C2CC2)cc1F,LYPSLVFURKLDSV-UHFFFAOYSA-N
rxn:5:195638:229058:229291,Cc1csc(-c2cc(-c3cccnc3C#N)cc(C)c2[N+](=O)[O-])c1,XIDZUQGCQGXLOF-UHFFFAOYSA-N
rxn:5:194936:229075:228888,C#Cc1ncc(-c2cc(C)c(C#N)s2)cc1-c1cc(C#N)ncc1F,OGEFUJUIJSDCHK-UHFFFAOYSA-N
rxn:5:194936:227406:229177,C#Cc1ncc(-c2ccnc(-c3ccoc3)c2)cc1-c1c(F)cncc1F,UFQKTCQTHKOPQV-UHFFFAOYSA-N
rxn:5:198417:223464:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4cc[nH]c4)sc23)cc1,UHGGTXCMPDDFCK-UHFFFAOYSA-N
rxn:5:194947:227969:228429,CSc1ccc(F)c(-c2c(C#N)cccc2-c2ccnc(C)c2C2CC2)c1F,CJUNCDZTVUHNEG-UHFFFAOYSA-N
rxn:5:195792:228319:227980,COc1nccc(-c2cncc(C3CC3)c2-c2ccc(C3CC3)cc2F)c1OC,ISBPAUUXXDUCSP-UHFFFAOYSA-N
rxn:5:194947:228319:228429,COc1nccc(-c2cccc(C#N)c2-c2c(F)ccc(SC)c2F)c1OC,CUOHBSXNPZLNLN-UHFFFAOYSA-N
rxn:5:181432:228009:229177,Fc1cc(-c2c(-c3c(F)cncc3F)cccc2C2CC2)ccc1C1CC1,ANLSMRUDQQNMNY-UHFFFAOYSA-N
rxn:5:180883:229064:228824,C#Cc1cccc(-c2ccnn2C2CC2)c1-c1c(F)cc(C)cc1F,DJUPCRQVEHEGBS-UHFFFAOYSA-N
rxn:5:181279:229009:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(C2CC2)cs1,KJYBYRSSVKFYAL-UHFFFAOYSA-N
rxn:5:195792:228319:227668,COc1nccc(-c2cncc(C3CC3)c2-c2cc(F)c(OC)c(F)c2C)c1OC,KRUPCMNRASWSCJ-UHFFFAOYSA-N
rxn:5:181432:228764:228319,COc1nccc(-c2c(-c3ccnc(OC)c3OC)cccc2C2CC2)c1C,CJZFQOQPDUGJPB-UHFFFAOYSA-N
rxn:5:195792:228319:228003,COc1nccc(-c2cncc(C3CC3)c2-c2c(C)cc(SC)cc2C)c1OC,KLOYODQHFPZJQX-UHFFFAOYSA-N
rxn:5:195792:228319:228616,COc1nccc(-c2cncc(C3CC3)c2-c2ccc(SC)cc2C)c1OC,CXELNFKVESWRDR-UHFFFAOYSA-N
rxn:5:194949:228003:229100,CSc1cc(C)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)c(C)c1,XBIWPTOHGMZLBQ-UHFFFAOYSA-N
rxn:5:195792:228319:226605,COc1nccc(-c2cncc(C3CC3)c2-c2cc(F)c(OC(C)C)cc2F)c1OC,LGTDQBUPFGWRQN-UHFFFAOYSA-N
rxn:5:194949:228978:229100,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1,KURCBBCVVLWMNT-UHFFFAOYSA-N
rxn:5:181432:228009:229209,Cc1cnccc1-c1cccc(C2CC2)c1-c1ccc(C2CC2)c(F)c1,SHNMLMZNKMWZNL-UHFFFAOYSA-N
rxn:5:194949:228613:226460,CCc1ccc(-c2c(C#N)cccc2-c2ccnc3ccc(OC)nc23)cc1F,GAQDMRVAASRPFS-UHFFFAOYSA-N
rxn:5:194949:228613:228485,CCc1ccc(-c2c(C#N)cccc2-c2ccncc2C(F)(F)F)cc1F,DKPHNKFMMNLFJV-UHFFFAOYSA-N
rxn:5:180883:229224:228824,C#Cc1cccc(-c2ccnn2CC)c1-c1c(F)cc(C)cc1F,JTWVKQFEMKLWEU-UHFFFAOYSA-N
rxn:5:181432:228429:228319,COc1nccc(-c2cccc(C3CC3)c2-c2c(F)ccc(SC)c2F)c1OC,QQDAKQUGSNCMSB-UHFFFAOYSA-N
rxn:5:194936:223404:228988,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc(C)c(C)c1,RWGQZWOVJMARRQ-UHFFFAOYSA-N
rxn:5:194936:223404:228521,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)c(C)c(C)c1,MMWUPUSUYFCVTB-UHFFFAOYSA-N
rxn:5:194936:223404:227122,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2ccco2)c1,OPGGCFUANZGHCV-UHFFFAOYSA-N
rxn:5:194936:223404:225697,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2ccc(F)cc2)c1,RIMYJRLJSDHHIL-UHFFFAOYSA-N
rxn:5:194936:223404:223402,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2[nH]ncc2c1,ZTPWKSQWPCFLIS-UHFFFAOYSA-N
rxn:5:194936:223404:226401,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2cnccn2)c1,CEWSYQXIHNUCGE-UHFFFAOYSA-N
rxn:5:194936:223404:229212,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cnccc1C,ZSFOPXJWNWNSGO-UHFFFAOYSA-N
rxn:5:194936:223404:229258,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(F)c1,DIPXWCRIEKLUFH-UHFFFAOYSA-N
rxn:5:194936:223468:226647,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2nnc(C)o2)c1,OXFKLPDMDFQKQI-UHFFFAOYSA-N
rxn:5:194936:223404:226405,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2ccncn2)c1,NZJNPBWMCOKDMP-UHFFFAOYSA-N
rxn:5:194936:223468:226342,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)c(C(=O)OC)c(C)c1,ATFUDRCAEIFTNN-UHFFFAOYSA-N
rxn:5:194936:223404:227442,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2ccoc2)c1,ZWRPAPKQIAKSOW-UHFFFAOYSA-N
rxn:5:194936:223468:228992,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C#N)c1,XPCYNKJZWDQQRS-UHFFFAOYSA-N
rxn:5:194936:223468:226166,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2ccncc2)cc1,STKIEGYCAZJJHE-UHFFFAOYSA-N
rxn:5:194936:223404:227392,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-n2cccc2)c1,HOZFQVMBWHCWOY-UHFFFAOYSA-N
rxn:5:194936:223404:228982,C#Cc1ccc(-c2cc(-c3cccc4[nH]ncc34)cnc2C#C)cc1,BIKPFZBHMAQNMT-UHFFFAOYSA-N
rxn:5:194936:223404:228583,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(C(C)C)c1,GUXLLAYNWVPVKR-UHFFFAOYSA-N
rxn:5:194936:223404:228697,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(COC)c1,IKZJZVKCGLXAOY-UHFFFAOYSA-N
rxn:5:194936:223468:226899,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],IDIDCPDNRCGHCQ-UHFFFAOYSA-N
rxn:5:194936:223404:228993,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc(C#N)cc1,LKNOWRVZVFZZFI-UHFFFAOYSA-N
rxn:5:194949:228613:229255,CCc1ccc(-c2c(C#N)cccc2-c2ccncc2F)cc1F,BVWGOAOYNUJGRQ-UHFFFAOYSA-N
rxn:5:195792:228319:228009,COc1nccc(-c2cncc(C3CC3)c2-c2ccc(C3CC3)c(F)c2)c1OC,NPJZQEMJDBPINE-UHFFFAOYSA-N
rxn:5:181279:228612:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cccc(OC)c1C,YVCRXZODICVFHF-UHFFFAOYSA-N
rxn:5:194949:228988:229100,Cc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1C,VBEHUEOFOOQLNR-UHFFFAOYSA-N
rxn:5:195792:228319:228612,COc1cccc(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)c1C,AFVFYNBEUQBRGV-UHFFFAOYSA-N
rxn:5:195792:228319:227209,COc1nccc(-c2cncc(C3CC3)c2-c2ccc3c(c2)OC(C)(C)O3)c1OC,XGZPQSJARFJFPS-UHFFFAOYSA-N
rxn:5:194949:228613:228913,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(OC)c2F)cc1F,VFOFGEYYSGYSRM-UHFFFAOYSA-N
rxn:5:195792:228319:227100,COc1nccc(-c2cncc(C3CC3)c2-c2c(C)cc(C3CC3)cc2F)c1OC,CXEUZOGMQWHJEI-UHFFFAOYSA-N
rxn:5:195792:228319:227115,COc1nccc(-c2cncc(C3CC3)c2-c2cc(C)c(C3CC3)cc2F)c1OC,HKQQDEFZRLHMCG-UHFFFAOYSA-N
rxn:5:194949:229037:229100,Cc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1F,NASRIHPYLQUKHY-UHFFFAOYSA-N
rxn:5:195792:228319:228613,CCc1ccc(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)cc1F,XEMXLEJVKSQXIP-UHFFFAOYSA-N
rxn:5:181279:229234:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)s1,IBWWHHHAPVMAJU-UHFFFAOYSA-N
rxn:5:195792:228319:227203,COc1nccc(-c2cncc(C3CC3)c2-c2ccc3c(c2)OCCCO3)c1OC,HAGJEEHJHJVHDI-UHFFFAOYSA-N
rxn:5:195792:228319:227863,COc1nccc(-c2cncc(C3CC3)c2-c2ccc3c(c2)CCCO3)c1OC,PGFHTVZYXRSNQC-UHFFFAOYSA-N
rxn:5:195792:228319:228271,COc1cc(C)c(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)cc1F,WZPHJQQDODZPDN-UHFFFAOYSA-N
rxn:5:194949:228613:229207,CCc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2)cc1F,URFWAMRVZXHEAA-UHFFFAOYSA-N
rxn:5:181432:229234:228319,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(SC)s2)c1OC,YJBFQDADAJMVMX-UHFFFAOYSA-N
rxn:5:195792:228319:228825,COc1nccc(-c2cncc(C3CC3)c2-c2cc(F)c(C)cc2F)c1OC,MLXADNKJHRVOSY-UHFFFAOYSA-N
rxn:5:195792:228319:228066,COc1nccc(-c2cncc(C3CC3)c2-c2ccc3c(c2)OCCO3)c1OC,BBKASNHADNIYRM-UHFFFAOYSA-N
rxn:5:194936:223341:225987,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(N2CCCS2(=O)=O)cc1,VNAORSZTOCCOQO-UHFFFAOYSA-N
rxn:2:80952:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc(C)nc(N(C)C)n2)s1,MODYJGOQEMVFLH-UHFFFAOYSA-N
rxn:2:137174:145209,Cc1cc(-c2ccc(C(C)NCC#Cc3ccccc3N(C)C)s2)cc2cnn(C)c12,DAIRENANAQXNEM-UHFFFAOYSA-N
rxn:2:113279:145209,CSCc1sccc1C#CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,KVDMIBVVQOTNEQ-UHFFFAOYSA-N
rxn:2:129325:166855,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cnc(C)c3cc[nH]c23)s1,HTYBTFDFMDGPEH-UHFFFAOYSA-N
rxn:2:89882:145209,Cc1cc(-c2ccc(C(C)NCc3cncc(C(C)C)c3)s2)cc2cnn(C)c12,YUCTXNYPRCHDJJ-UHFFFAOYSA-N
rxn:2:105797:145209,CCCn1cnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c1,VERVSHXVPVNZCS-UHFFFAOYSA-N
rxn:2:168185:164352,Cc1csc2ncnc(N3CCC(NC(C)SCC#Cc4cccc5c4CCC5=O)CC3)c12,YIZCBNURJHCHOG-UHFFFAOYSA-N
rxn:2:93093:145209,Cc1cc(-c2ccc(C(C)NCc3cc4c(s3)CCSC4)s2)cc2cnn(C)c12,FMLMBNQRJJYAFZ-UHFFFAOYSA-N
rxn:2:110156:145452,CC(NCCc1c[nH]nc1C1CC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,KVEOIWVINNHDQB-UHFFFAOYSA-N
rxn:2:79586:148983,Cc1ccc(C#CCNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)c(C)c1,FAIVWVFRURTSEN-UHFFFAOYSA-N
rxn:2:102648:145209,Cc1c[nH]c2ccc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc12,MOZSGFHNWLXKFM-UHFFFAOYSA-N
rxn:2:70365:145209,CCc1cc2nc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cn2cn1,MZUNIMRFXMFAJL-UHFFFAOYSA-N
rxn:2:129325:170874,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cc(C)c3ncccc3c2)s1,JFQWZSJIODUEDQ-UHFFFAOYSA-N
rxn:2:104969:145452,COc1ccncc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,RSGOQYMYSCJPPJ-UHFFFAOYSA-N
rxn:2:106746:145209,Cc1cc(-c2ccc(C(C)NCc3c[nH]nc3C3CC3)s2)cc2cnn(C)c12,RMZKCKIWJVNZQQ-UHFFFAOYSA-N
rxn:2:77016:145209,Cc1cc(-c2ccc(C(C)NCc3cnc4cccnc4c3)s2)cc2cnn(C)c12,RLHJNAMUMBFAHH-UHFFFAOYSA-N
rxn:2:71329:145452,COc1ccccc1OCCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,IWJBDHWYHINQAQ-UHFFFAOYSA-N
rxn:2:143936:137856,CCc1cc(N2CCCC(NC(C)SCCC#Cc3ccsc3C(C)=O)C2)n2ncnc2n1,HGBKMRYBMUKSRV-UHFFFAOYSA-N
rxn:2:95129:145452,Cc1cn2cc(CNC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)s3)nc2s1,JFQUNUMVKRRFIX-UHFFFAOYSA-N
rxn:2:139058:145209,Cc1cc(-c2ccc(C(C)NCCc3nc4ccccn4n3)s2)cc2cnn(C)c12,YJSXCFWHINKSBM-UHFFFAOYSA-N
rxn:2:117329:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C4CCCC4)on3)s2)cc2cnn(C)c12,VNIIPQANGUUWSH-UHFFFAOYSA-N
rxn:2:83020:158710,CSc1ncnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,IFIICYMNBOHJGG-UHFFFAOYSA-N
rxn:2:135650:153985,CC(NCc1cc2[nH]ncc2s1)SCC1CC1c1ccc2c(c1)CCC2=O,NZUXIQLHTGZUEO-UHFFFAOYSA-N
rxn:2:88483:117630,CCn1ncc2sc(CNC(C)SCCCc3ccc(C(C)=O)s3)cc21,SCDXUDRPAQLTPG-UHFFFAOYSA-N
rxn:2:130763:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2nc(C)cnc2C)C1,UIYDIADQEGQUNJ-UHFFFAOYSA-N
rxn:2:107087:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)Nc4[nH]ncc4CC(C)C)s3)c12,PTGBIYFRPCARSK-UHFFFAOYSA-N
rxn:2:163405:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cn5c(C)nc(CC(C)C)cc5n4)s3)c12,DRARBUMZCXQDPP-UHFFFAOYSA-N
rxn:2:105036:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4c(C)cccc4C)s3)c2c1,WJHJOPZUGGDYDY-UHFFFAOYSA-N
rxn:2:102338:145209,Cc1cc(-c2ccc(C(C)NCc3ccc(C(C)C)s3)s2)cc2cnn(C)c12,RQHDURFNKWGFKX-UHFFFAOYSA-N
rxn:2:86646:145209,Cc1cc(-c2ccc(C(C)NCCc3[nH]ncc3C(C)C)s2)cc2cnn(C)c12,CFCARFJBUYTGRA-UHFFFAOYSA-N
rxn:2:137624:145209,Cc1cc(-c2ccc(C(C)NCCc3cc(C4CCCC4)no3)s2)cc2cnn(C)c12,KNCUUQVIPLQXAD-UHFFFAOYSA-N
rxn:2:95129:86158,CC(=O)c1cccc(C2CC2CCSC(C)NCc2cn3cc(C)sc3n2)n1,CZSLUZBQSCMNOW-UHFFFAOYSA-N
rxn:2:116442:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc(-c5ncccn5)[nH]n4)s3)c12,GJVGNOWCPWDHNC-UHFFFAOYSA-N
rxn:2:66186:158710,Cc1nc2[nH]cnc2cc1NC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,LPDRVGFQWWXYKD-UHFFFAOYSA-N
rxn:2:102589:145452,CC(NCC#Cc1c[nH]c2ncccc12)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,AOYUBYMZPAQOST-UHFFFAOYSA-N
rxn:2:149442:137856,CCc1cc(N2CCC(NC(C)SCCC#Cc3ccsc3C(C)=O)C2)n2ncnc2n1,HVNIUZTVBJQNFS-UHFFFAOYSA-N
rxn:2:168160:137856,CCc1cc(N2CCC(NC(C)SCCC#Cc3ccsc3C(C)=O)CC2)n2ncnc2n1,RSLRUDSPVRSBFV-UHFFFAOYSA-N
rxn:2:73754:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc(-c5nccs5)n[nH]4)s3)c12,DRGSOXZQHHYKCC-UHFFFAOYSA-N
rxn:2:127937:145452,CC(NCc1cc2c(s1)CSC2)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,ZDPDAPZAIIYSBQ-UHFFFAOYSA-N
rxn:2:72203:165909,CSc1ncc(-c2ccc(C(C)NCC#Cc3sccc3C)s2)c2nncn12,DHNGRQKUUYPCDT-UHFFFAOYSA-N
rxn:2:68468:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2cc(CC3CC3)ncn2)C1,KUHOXQKRWWBYBT-UHFFFAOYSA-N
rxn:2:69203:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2nccc3cc[nH]c23)s1,AIMFIZIVPGDPMN-UHFFFAOYSA-N
rxn:2:138220:158710,Cc1n[nH]c(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c1C(C)C,MCSSAJFKZDABQI-UHFFFAOYSA-N
rxn:2:115125:125672,CC(=O)c1ccc(C2CC2CCSC(C)NCc2cc3[nH]ccc3cn2)s1,YZJKNFFYAHULLW-UHFFFAOYSA-N
rxn:2:129415:158710,COCCc1[nH]nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c1C,IYOZYVWIPYUJLG-UHFFFAOYSA-N
rxn:2:99286:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc3[nH]ccc3n2)s1,XBQJXCJJKNRPBK-UHFFFAOYSA-N
rxn:2:100752:151299,Cc1c(-c2ccc(C(C)NCc3nc(C(C)(C)C)c[nH]3)s2)ccc2nccn12,PBOZQHZCIJIVCI-UHFFFAOYSA-N
rxn:2:72572:153985,COc1cc(C)ccc1CNC(C)SCC1CC1c1ccc2c(c1)CCC2=O,JDERQXDTBXWHCR-UHFFFAOYSA-N
rxn:2:95283:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2ncn3ccccc23)s1,XXPMFYSJMJTFPI-UHFFFAOYSA-N
rxn:2:112113:158710,CCCc1c(C)n[nH]c1NC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,JGIAMTRJZASQTB-UHFFFAOYSA-N
rxn:2:129325:149743,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3c(c2)oc(=O)n3C)s1,PYWADLFYLAZSBW-UHFFFAOYSA-N
rxn:2:120224:148672,COc1cc2cc[nH]c2cc1CNC(C)SCCC1CC1c1ccc2c(c1)C(=O)CC2,LUYJVCSPMOCJBE-UHFFFAOYSA-N
rxn:2:97670:158710,Cc1[nH]nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c1CC1CC1,YUGYOXBPUCGOGH-UHFFFAOYSA-N
rxn:2:69203:84259,CC(=O)c1ccc(C2CC2CSC(C)NCCc2nccc3cc[nH]c23)s1,DQWRUKWNYJETQU-UHFFFAOYSA-N
rxn:2:72572:149365,COc1cc(C)ccc1CNC(C)SCC1CC1c1ccc2c(c1)C(=O)CC2,JTKFJIGINBPFNP-UHFFFAOYSA-N
rxn:2:114168:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCOc4cc[nH]n4)s3)c12,CKRITKBBOCAIBA-UHFFFAOYSA-N
rxn:2:130272:158710,CCSc1ncnc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,ZKKFCUVPYRMJRZ-UHFFFAOYSA-N
rxn:2:120472:167920,Cc1cnccc1C#CCNC(C)c1ccc(-c2ccc3n[nH]c(C)c3c2)s1,KMOPXGDODRDWLJ-UHFFFAOYSA-N
rxn:2:95129:129212,Cc1cn2cc(CNC(C)SCCCCc3ccc4c(c3)CCC4=O)nc2s1,XZSKPINRNYUQBJ-UHFFFAOYSA-N
rxn:2:121375:157515,CCn1ncc2cc(-c3ncc(C(C)NCC#Cc4[nH]cnc4C)s3)ccc21,APDJTNIBIAURBK-UHFFFAOYSA-N
rxn:2:77923:151299,CSc1ccccc1C#CCNC(C)c1ccc(-c2ccc3nccn3c2C)s1,NEFGGZZPYCSHMH-UHFFFAOYSA-N
rxn:2:104969:151299,COc1ccncc1C#CCNC(C)c1ccc(-c2ccc3nccn3c2C)s1,ULMLHAFOEZLOEB-UHFFFAOYSA-N
rxn:2:121595:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4n[nH]cc4SC(C)C)s3)c12,WVHPNKQNUIXYKP-UHFFFAOYSA-N
rxn:2:67822:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1ncc(N(C)C)cn1,JUTZKZXFVGSHMK-UHFFFAOYSA-N
rxn:2:98277:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cn5cncc(C)c5n4)s3)c12,DXGLBVJRZAPEFY-UHFFFAOYSA-N
rxn:2:115125:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2[nH]ccc2cn1,CDLDCSHZBOWWNT-UHFFFAOYSA-N
rxn:2:95129:152761,CC(=O)c1cccc(C2C(CCSC(C)NCc3cn4cc(C)sc4n3)C2(F)F)n1,UBTRHPDXACWGAL-UHFFFAOYSA-N
rxn:2:70348:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cn5c(n4)SCC5)s3)c12,BOGYNSZPBKIIAC-UHFFFAOYSA-N
rxn:2:77576:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C4CC4)ccn3)s2)cc2cnn(C)c12,YJRGYPXZLJIISO-UHFFFAOYSA-N
rxn:2:104668:167920,Cc1ccncc1C#CCNC(C)c1ccc(-c2ccc3n[nH]c(C)c3c2)s1,VHWOZNRZHWEKEN-UHFFFAOYSA-N
rxn:2:72781:145209,Cc1cc(-c2ccc(C(C)NCc3cn(C)nc3-c3nccs3)s2)cc2cnn(C)c12,HLNOPHKPGOYXJC-UHFFFAOYSA-N
rxn:2:121389:158710,COc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc(SC)n1,CYGHVQHIEMBEQP-UHFFFAOYSA-N
rxn:2:106686:117630,CC(=O)c1ccc(CCCSC(C)NC2CC(C3CCCCC3)C2)s1,QSNPFBVEFKEPSW-UHFFFAOYSA-N
rxn:2:90783:145209,Cc1cc(-c2ccc(C(C)NCc3[nH]nc4c3CCSCC4)s2)cc2cnn(C)c12,CTGFUDNGENYKCU-UHFFFAOYSA-N
rxn:2:90109:145209,Cc1ccc2oc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc2c1,CGAVNWLOFSGSKS-UHFFFAOYSA-N
rxn:2:96793:145209,Cc1cc(-c2ccc(C(C)NCc3ccn4nccc4n3)s2)cc2cnn(C)c12,RKMFTPLLQCSQJJ-UHFFFAOYSA-N
rxn:2:78032:163188,CC(=O)c1ccc(-c2cccc(OC(C)Nn3cncn3)c2)c(C)c1,GLHWXFQYJGWDLP-UHFFFAOYSA-N
rxn:2:123282:168581,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2cccc3ncoc23)cc1,XFNUWQVMTBNOSR-UHFFFAOYSA-N
rxn:2:125845:66928,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)C(=O)OC2=O,CACZUVCUZDDVFV-UHFFFAOYSA-N
rxn:2:110900:171928,Cc1ccc(-c2ccc3oc(C(C)NCc4cnc(C)c(OC5CC5)c4)cc3c2)nc1,GOXPPZSWFWGDLO-UHFFFAOYSA-N
rxn:2:110900:171676,Cc1cc(-c2ccc3oc(C(C)NCc4cnc(C)c(OC5CC5)c4)cc3c2)cc(C)n1,PRSMESIOKZXDNF-UHFFFAOYSA-N
rxn:2:105957:154362,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4cc(=O)[nH]cn4)cn3)c12,QMYCCFFPYHUWKM-UHFFFAOYSA-N
rxn:2:125217:141558,CC(NC1CCN(c2ccnc(C3CC3)n2)C1)c1cc(C2CC2)ccn1,BYCVIFYUQACEQT-UHFFFAOYSA-N
rxn:2:123282:170027,CC(C)C(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc3ncoc3c2)cc1,UAFOITYZFFJLHG-UHFFFAOYSA-N
rxn:2:123282:173088,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1cc(-c2cccc(-c3cccnc3)c2)ccn1,ZTSPEJYKPLNBRL-UHFFFAOYSA-N
rxn:2:125845:168058,COc1ccc2c(c1)CCc1cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc1-2,TYBLKSMPRYOCRY-UHFFFAOYSA-N
rxn:2:125845:90390,Cc1ccc(CCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,YBIOKQPJWONXND-UHFFFAOYSA-N
rxn:2:125845:156972,Cc1cccc(C#CC(Nc2n[nH]c(=O)c(=O)[nH]2)c2ccccc2)c1,QLKYYMFUFPLXJF-UHFFFAOYSA-N
rxn:2:109480:71662,CC(NCC1CC1c1ccnc2[nH]ccc12)c1ccnc2[nH]ccc12,UEYVLSXDXTXDJM-UHFFFAOYSA-N
rxn:2:125845:133857,CC(Cc1ccc2c(c1)CCCC2)CC(C)Nc1n[nH]c(=O)c(=O)[nH]1,GVTJCDWLTZAFBE-UHFFFAOYSA-N
rxn:2:83258:162609,CC(NCCCc1nccn1-c1ccncc1)c1cc2cc(-c3ccnn3C)ccc2o1,BWEKYZRAWCZMPW-UHFFFAOYSA-N
rxn:2:156787:151979,Cc1cc(-c2ccc(C(C)NCc3cc(-c4cnoc4C)nc(C4CC4)n3)nc2)cc(=O)[nH]1,IZCLXYLNMAWVFH-UHFFFAOYSA-N
rxn:2:105957:170027,COc1cncc2[nH]cc(CCNC(c3ccc(-c4ccc5ncoc5c4)cc3)C(C)C)c12,XHCVYTRQFSRIJP-UHFFFAOYSA-N
rxn:2:123282:147559,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2cnc3nccnc3c2)cn1,PBFYQXHJBUUGQQ-UHFFFAOYSA-N
rxn:2:125845:173238,CCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccc3c(c2)CC3)cc1C,XWYJVBMXUOHMDX-UHFFFAOYSA-N
rxn:2:125217:99765,CC(NC1CCN(c2ccnc(C3CC3)n2)C1)c1ccc(C#CC(C)(C)C)cc1,JMDJDGKXYGJINO-UHFFFAOYSA-N
rxn:2:100134:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc5nc[nH]c5nn4)s3)c12,PDTTXPMFSGDABX-UHFFFAOYSA-N
rxn:2:114914:151299,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5nccn5c4C)s3)cn2c1,DVLBGXOTJIPJAA-UHFFFAOYSA-N
rxn:2:129325:164747,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2ccc3n[nH]c(=O)n3n2)cn1,DFTAQWDGQUEURD-UHFFFAOYSA-N
rxn:2:129325:157854,CCn1ncc2cc(-c3cnc(C(C)NCC#Cc4ccc(C)cc4OC)s3)ccc21,IBDVBZFLUSSPAK-UHFFFAOYSA-N
rxn:2:115125:84519,CC(=O)c1ccc(C#CCCSC(C)NCc2cc3[nH]ccc3cn2)s1,BHYFUNCLAHUULR-UHFFFAOYSA-N
rxn:2:114914:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCc4cn5cc(C)cc(C)c5n4)s3)c2c1,KGKJTZFDFDIPFD-UHFFFAOYSA-N
rxn:2:115125:84259,CC(=O)c1ccc(C2CC2CSC(C)NCc2cc3[nH]ccc3cn2)s1,NNJTUGCZNYPPSZ-UHFFFAOYSA-N
rxn:2:70758:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4noc(-c5ccc[nH]5)n4)s3)c12,ODTNCHQDUVGIRU-UHFFFAOYSA-N
rxn:2:69319:151299,Cc1c(-c2ccc(C(C)NCc3cn4c(n3)CCC(C)C4)s2)ccc2nccn12,PUDCSQQGQWYZPI-UHFFFAOYSA-N
rxn:2:152489:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cn5c(-c6cn[nH]c6)csc5n4)s3)c12,IOEGKSUAUVVKMK-UHFFFAOYSA-N
rxn:2:101490:151299,Cc1c(-c2ccc(C(C)NCc3cn4c5c(sc4n3)CCC5)s2)ccc2nccn12,AYWSNWNEIGXALQ-UHFFFAOYSA-N
rxn:2:108548:158710,Cc1cn2cc(CCNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)nc2s1,BBNAKXDUIFYZFT-UHFFFAOYSA-N
rxn:2:69319:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4cn5c(n4)CCC(C)C5)s3)c12,HDOQLZWVVWRTJH-UHFFFAOYSA-N
rxn:2:129325:161792,COc1cc(C)ccc1C#CCNC(C)c1ccc(-c2cc3c(=O)nc[nH]c3s2)cn1,KAVUJFLQDXZUGM-UHFFFAOYSA-N
rxn:2:90788:149743,COc1cc(C)ccc1OCCNC(C)c1ccc(-c2ccc3c(c2)oc(=O)n3C)s1,XDPILMDHHDCTAU-UHFFFAOYSA-N
rxn:2:84866:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cc(-c5ccc[nH]5)n(C)n4)s3)c12,BWXIOWVNFFBFBM-UHFFFAOYSA-N
rxn:2:143954:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cn5c(C)nc(C6CCC6)cc5n4)s3)c12,LDIKWMNCLLENRR-UHFFFAOYSA-N
rxn:2:71886:158710,COc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)c12,AWSATGKRXAPCKW-UHFFFAOYSA-N
rxn:2:114914:152761,CC(=O)c1cccc(C2C(CCSC(C)NCc3cn4cc(C)cc(C)c4n3)C2(F)F)n1,MVXFTMRNUHURRH-UHFFFAOYSA-N
rxn:2:92974:151299,Cc1c(-c2ccc(C(C)NCc3cnc4c(c3)CCCC4)s2)ccc2nccn12,MSSFRTWRSIFOIF-UHFFFAOYSA-N
rxn:4:211350:223331,Fc1cc(-c2csc3cnc(Cl)nc23)cc2cc[nH]c12,CUDFVSAZPRPAOM-UHFFFAOYSA-N
rxn:4:209944:228698,CCC(=O)c1ccc(-c2csc3cnc(OC)nc23)s1,CEBKDJMCHRPVQU-UHFFFAOYSA-N
rxn:4:209944:227462,COc1ncc2scc(-c3cnc4c(Cl)nccc4c3)c2n1,SEYYIIDVGMKPBL-UHFFFAOYSA-N
rxn:4:209944:228404,COc1ncc2scc(-c3ccc(F)c(OC)c3Cl)c2n1,KKDRHNBROOUTRN-UHFFFAOYSA-N
rxn:4:209944:223217,COc1ncc2scc(-c3ccc4c(=O)[nH]ccc4c3)c2n1,YPYDZRLAQDYFQK-UHFFFAOYSA-N
rxn:4:209944:228411,COc1ncc2scc(-c3ccc(OC)c(F)c3F)c2n1,ABMQCUMQCLJNRF-UHFFFAOYSA-N
rxn:4:208987:228698,CCC(=O)c1ccc(-c2cnc(C)nc2C2CC2)s1,GZHHZHQTBJRFIQ-UHFFFAOYSA-N
rxn:4:211350:227175,Clc1ncc2scc(-c3ccc4c(Cl)nccc4c3)c2n1,ATYCGTKYNABJRB-UHFFFAOYSA-N
rxn:4:200129:228240,COC(=O)Cc1ccc(C#N)c(-c2ccc(-c3cccs3)s2)c1[N+](=O)[O-],SRAORUDYXCGQIF-UHFFFAOYSA-N
rxn:4:200134:226221,COC(=O)Cc1ccc(-c2cc3cccnc3c(C)c2Cl)c([N+](=O)[O-])c1C#N,VHALMDNQAIZEMH-UHFFFAOYSA-N
rxn:4:201248:228240,COC(=O)c1ccc(C#N)c(-c2ccc(-c3cccs3)s2)c1[N+](=O)[O-],SCANNVBKUOUJEM-UHFFFAOYSA-N
rxn:4:200137:223346,COC(=O)Cc1ccc(-c2ccc3c(c2)CNC3=O)c(C#N)c1[N+](=O)[O-],LIKGGBKOMNAFPT-UHFFFAOYSA-N
rxn:4:205065:228213,N#Cc1cc(C(F)(F)F)c(-c2cc(-n3cccc3)cs2)cn1,IDQLPIZVBOAHHS-UHFFFAOYSA-N
rxn:4:200129:228250,COC(=O)Cc1ccc(C#N)c(-c2ccc(-c3ccco3)s2)c1[N+](=O)[O-],NTRWNFJBPFZZHX-UHFFFAOYSA-N
rxn:4:192029:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cncc(OC2COC2)c1,QBIKRHMSFUTWLQ-UHFFFAOYSA-N
rxn:4:209944:227196,COc1ncc2scc(-c3cc(F)c4cnccc4c3)c2n1,UQDBOQBPDDISNB-UHFFFAOYSA-N
rxn:4:178819:223410,CC(=O)Oc1cc(-c2c[nH]c3cnccc23)ccc1Cl,FWFIBANKZJECPY-UHFFFAOYSA-N
rxn:4:205365:223111,CC(C)c1n[nH]c2cccc(-c3ccc(S(N)(=O)=O)c([N+](=O)[O-])c3)c12,UQDPBQKKEFQVMQ-UHFFFAOYSA-N
rxn:4:196179:229336,Cc1c(S(N)(=O)=O)ccc(-c2cncs2)c1F,DNLJAXHIVRQSSP-UHFFFAOYSA-N
rxn:4:209944:228402,COc1ncc2scc(-c3ccc(Cl)c(OC)c3F)c2n1,ISHVODWLFQSBPU-UHFFFAOYSA-N
rxn:4:209944:228403,COc1ncc2scc(-c3ccc(F)c(OC)c3F)c2n1,DDZYGCVSCVVUSV-UHFFFAOYSA-N
rxn:4:198818:226717,CCOc1ccc(-c2ccc3ccnc(Cl)c3c2F)cc1[N+](=O)[O-],VSTPBUSRZRROGJ-UHFFFAOYSA-N
rxn:4:211527:226717,CCOc1ccc(-c2c[nH]c3cncc(Cl)c23)cc1[N+](=O)[O-],AXJKJSMSOTZZPI-UHFFFAOYSA-N
rxn:4:211600:226331,N#CC1(c2ccc(-c3c[nH]c4cncc(F)c34)c(F)c2)CC1,QRBGMOLJFCTYTE-UHFFFAOYSA-N
rxn:4:209944:227759,COc1ncc2scc(-c3c(F)cc(F)c(OC)c3F)c2n1,AIGJISCACLUNTB-UHFFFAOYSA-N
rxn:4:205353:227414,N#CC1(c2cncc(-c3ccc(-c4ccncc4)s3)c2)CC1,QBTBTBYRVKDGLH-UHFFFAOYSA-N
rxn:4:199127:228629,O=C1c2cncc(-c3ccc(C4CCC4)s3)c2CCC1F,DXSAZLHMBFXVIF-UHFFFAOYSA-N
rxn:4:217298:228382,COc1nc(C)c(Cl)cc1-c1c[nH]c2c(C#N)ncc(F)c12,BCEOCYYKNRQELN-UHFFFAOYSA-N
rxn:4:211464:226326,N#CC1(c2cccc(-c3cc4cc[nH]c4nc3Cl)c2F)CC1,PBNHLKPTHPMLQF-UHFFFAOYSA-N
rxn:4:196177:229336,Cc1cc(S(N)(=O)=O)cc(-c2cncs2)c1F,TYUDUDNEVZFIMR-UHFFFAOYSA-N
rxn:4:212428:229322,O=c1onc2n1-c1cc(-c3sccc3Cl)ccc1OC2,GMFAYJGYLCNBTF-UHFFFAOYSA-N
rxn:4:186149:229010,CCCCC(=O)c1cncc(-c2cc(C(C)C)cs2)c1,ZLVHXZGLVZHEKP-UHFFFAOYSA-N
rxn:4:211527:225265,CCCCOc1c(F)cc(F)c(-c2c[nH]c3cncc(Cl)c23)c1F,LQINZRSMHBGGHZ-UHFFFAOYSA-N
rxn:4:199168:227630,Clc1ncc(-c2cc(-c3cnccn3)cs2)c2c1CCCC2,MIGZDVLKHITKCM-UHFFFAOYSA-N
rxn:4:203107:228814,CSc1cccc(-c2cncc(OS(=O)(=O)N(C)C)c2)c1Cl,ABBHQUVDPXYMAE-UHFFFAOYSA-N
rxn:4:212059:226084,Cc1c(-c2ccc3c(c2)C(=O)CCCC3)cnc2[nH]cc(Cl)c12,BGAMBFDHQAYQNX-UHFFFAOYSA-N
rxn:4:188595:228689,CCOc1ccncc1-c1cc(Cl)c(OCC)c([N+](=O)[O-])c1,XXIHNKKUXBLERI-UHFFFAOYSA-N
rxn:4:198614:228016,O=C1CCc2c1cncc2-c1cc(C2CCCC2)cs1,BFLQMEATYJKLCZ-UHFFFAOYSA-N
rxn:4:201264:229202,CCc1ccc(-c2ccc([N+](=O)[O-])c(C(=O)OC)c2C#N)s1,IJMRBTONOPZBAN-UHFFFAOYSA-N
rxn:4:192176:226931,Cc1ccc2ncccc2c1-c1ccc(C2CC2)c([N+](=O)[O-])c1,HOHPCAUHGDNDRR-UHFFFAOYSA-N
rxn:4:210038:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc(C(F)(F)F)cc3[nH]cnc23)c1F,QMBDYVSMLLXDQK-UHFFFAOYSA-N
rxn:4:191376:227178,C#Cc1cc(-c2cccc3cnc(Cl)cc23)cc([N+](=O)[O-])c1,CSFDJJQUZZADNZ-UHFFFAOYSA-N
rxn:4:207987:228534,N#Cc1nc(Cl)sc1-c1ccc2ccoc2c1,KFBIIVMMDZYEJM-UHFFFAOYSA-N
rxn:4:210009:228213,N#Cc1ncc(-c2cc(-n3cccc3)cs2)c2ccccc12,YARKOZPULJUENT-UHFFFAOYSA-N
rxn:4:210006:228563,CC(C)Cc1csc(-c2cccc3c(C#N)nccc23)c1,RVZIPCFDASPLFA-UHFFFAOYSA-N
rxn:4:210009:227656,N#Cc1ncc(-c2cc(N3CCOCC3)cs2)c2ccccc12,IJICRCRTOMRXBV-UHFFFAOYSA-N
rxn:4:193269:225323,Cn1ncc2cc(-c3cc(S(=O)(=O)N4CCCC4)c(F)cc3F)cc(C(F)(F)F)c21,IVQUDRCNBLDQOG-UHFFFAOYSA-N
rxn:4:211973:226000,CC(=O)Oc1ccc(-c2c(C)[nH]c3cnccc23)cc1[N+](=O)[O-],AXJFPTOOKLHSHD-UHFFFAOYSA-N
rxn:4:200130:227645,COC(=O)Cc1cc(-c2ccc(-c3ccncn3)s2)c(C#N)c([N+](=O)[O-])c1,MWUGVCZKWGQDLW-UHFFFAOYSA-N
rxn:4:185767:228016,COCCOc1cc(-c2cc(C3CCCC3)cs2)cnc1Cl,ZFPJLDSGPURGOT-UHFFFAOYSA-N
rxn:4:206708:229318,O=S(=O)(c1cncc(-c2ccsc2Cl)c1)N1CCCCC1,GNHUMWQPORKYMJ-UHFFFAOYSA-N
rxn:4:212078:225993,COC(=O)c1ccc(-c2cc3c(C)c[nH]c3nc2Cl)cc1[N+](=O)[O-],HNYIAUPONUUDLP-UHFFFAOYSA-N
rxn:4:215391:229331,NS(=O)(=O)c1ncc(-c2cccs2)cc1[N+](=O)[O-],YHKSOALUUKTYHZ-UHFFFAOYSA-N
rxn:4:202895:223376,N#CCc1cc(-c2c(Cl)ccc3[nH]ncc23)cc(F)c1[N+](=O)[O-],WHHVSRHUSOFOJD-UHFFFAOYSA-N
rxn:4:217341:228351,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(-n4ccnc4)cs3)c2c1,IKMJNTHFQQUXMJ-UHFFFAOYSA-N
rxn:4:211600:226320,N#CC1(c2ccc(F)c(-c3c[nH]c4cncc(F)c34)c2)CC1,ODUFRKPTYOSSHY-UHFFFAOYSA-N
rxn:4:202846:225807,COc1cc(-c2cncc(C(=O)CC#N)c2)cc(-c2cncs2)c1,AYUIEQOWRCCWPA-UHFFFAOYSA-N
rxn:4:203107:228512,CC#Cc1cccc(-c2cncc(OS(=O)(=O)N(C)C)c2)c1,WYCGYQMSNWQITI-UHFFFAOYSA-N
rxn:4:211350:228403,COc1c(F)ccc(-c2csc3cnc(Cl)nc23)c1F,PQJOJTHGRWSEPP-UHFFFAOYSA-N
rxn:4:217245:227902,CCc1cc(-c2c[nH]c3cncc(C#N)c23)ccc1C#N,SIJYATZVLWHYLE-UHFFFAOYSA-N
rxn:4:210009:227630,N#Cc1ncc(-c2cc(-c3cnccn3)cs2)c2ccccc12,IDOAYOPODRCUEK-UHFFFAOYSA-N
rxn:4:210273:227798,O=[N+]([O-])c1cnc2ccc(F)cc2c1-c1ccc(Cl)c([N+](=O)[O-])c1F,QJASIWAXEAOJTG-UHFFFAOYSA-N
rxn:4:191633:229189,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2c(F)ccnc2Cl)c1F,VYEYIBASZJMVGH-UHFFFAOYSA-N
rxn:4:203107:228642,Cc1cc(Cl)c(-c2cncc(OS(=O)(=O)N(C)C)c2)cc1C,YPQQOMPCSFQNRC-UHFFFAOYSA-N
rxn:4:212428:229186,O=c1onc2n1-c1cc(-c3cc(F)ncc3Cl)ccc1OC2,IWDYTWCOQGHOGM-UHFFFAOYSA-N
rxn:4:201264:228207,COC(=O)c1c([N+](=O)[O-])ccc(-c2cc(C3CC3)cnc2F)c1C#N,UYEDVZDAVCWYFZ-UHFFFAOYSA-N
rxn:4:211350:223217,O=c1[nH]ccc2cc(-c3csc4cnc(Cl)nc34)ccc12,OHWIUHOKUYNYQZ-UHFFFAOYSA-N
rxn:4:217257:227630,N#Cc1ncc(-c2cc(-c3cnccn3)cs2)c2cc[nH]c12,UZOQANCQEZCBHA-UHFFFAOYSA-N
rxn:4:217257:227640,N#Cc1ncc(-c2cc(-c3ccncn3)cs2)c2cc[nH]c12,CERNACSBGLXXTP-UHFFFAOYSA-N
rxn:4:203107:228175,CCOc1cccc(-c2cncc(OS(=O)(=O)N(C)C)c2)c1Cl,OZVRDBAEWGIUGK-UHFFFAOYSA-N
rxn:4:191468:225013,COC(=O)c1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,QBALMBPCHKPKIQ-UHFFFAOYSA-N
rxn:4:218072:227414,Clc1cnc2[nH]cc(-c3ccc(-c4ccncc4)s3)c2n1,WCIQMLYQNBWWHM-UHFFFAOYSA-N
rxn:4:201458:223217,CCN(CC)S(=O)(=O)c1cncc(-c2ccc3c(=O)[nH]ccc3c2)c1Cl,XSXISSKCSROUOD-UHFFFAOYSA-N
rxn:4:211944:226002,CC(=O)Oc1cc(-c2c[nH]c3cncc(C)c23)ccc1[N+](=O)[O-],OUCPZHPEZKSAJW-UHFFFAOYSA-N
rxn:4:212085:226000,CC(=O)Oc1ccc(-c2cn(C)c3c(Cl)nccc23)cc1[N+](=O)[O-],FQBQHCXGOGAYPT-UHFFFAOYSA-N
rxn:4:203643:227310,CCC(C)c1ncc(-c2cncc(C(=O)N3CCC(C(C)=O)C3)c2)cc1Cl,PUFQMBNHWHMVPM-UHFFFAOYSA-N
rxn:4:205371:223320,Cc1cc(-c2ccc([N+](=O)[O-])c(S(N)(=O)=O)c2)c2cn[nH]c2c1,DTETUPVQDQFRRT-UHFFFAOYSA-N
rxn:4:211350:227650,Clc1ncc2scc(-c3cncc(-c4cncs4)c3)c2n1,YGUXKOVUCQSDNB-UHFFFAOYSA-N
rxn:4:217241:228562,CCC(C)c1csc(-c2cc(C#N)nc3[nH]ccc23)c1,NHQBYPQDZYWVME-UHFFFAOYSA-N
rxn:4:186114:227178,Cc1c(-c2cccc3cnc(Cl)cc23)ccc(OCC(F)F)c1[N+](=O)[O-],VZPAVPPCQQNAQP-UHFFFAOYSA-N
rxn:4:201283:229009,CCOC(=O)c1ncc(-c2cc(C3CC3)cs2)cc1[N+](=O)[O-],UZXXPLMCNIGMBD-UHFFFAOYSA-N
rxn:4:179476:229157,COC(=O)c1cc(-c2ccnc(C#N)n2)c(F)c(C)c1F,LLCCDMVYCRXSRH-UHFFFAOYSA-N
rxn:4:218105:227419,Fc1nc(C2CCC2)ccc1-c1ccc2cnc(Cl)nn12,WARWSEASLUDMGB-UHFFFAOYSA-N
rxn:4:215391:228542,CCCCc1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)s1,PQAMYRBJODFFLN-UHFFFAOYSA-N
rxn:4:217275:227026,N#Cc1ccc(-c2cc3cc[nH]c3nc2C#N)cc1C1CC1,GRLKQCQDOVHVKW-UHFFFAOYSA-N
rxn:4:188851:229157,CC(C)Oc1cc(C#N)cc(-c2ccnc(C#N)n2)c1,WOILLCJXIGBUSV-UHFFFAOYSA-N
rxn:4:203107:226195,Cc1cccc(-c2csc(-c3cncc(OS(=O)(=O)N(C)C)c3)c2)c1,VOCNQIUBSORTBL-UHFFFAOYSA-N
rxn:4:217251:229236,COc1csc(-c2c[nH]c3c(C#N)nccc23)c1,OPVZIWXCECTAMH-UHFFFAOYSA-N
rxn:4:207305:227388,COc1cc(-c2ccn(-c3ccccc3)n2)c2ccnc(C#N)c2c1,NTGFZANLSFREIV-UHFFFAOYSA-N
rxn:4:199066:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccnc2ccc(C)c(Cl)c12,RIBUUGITDJEMOM-UHFFFAOYSA-N
rxn:4:196522:228592,CC(C)c1cncc(-c2cncc(C3CCOC3)c2)c1,OZYMNWSJQUWGMH-UHFFFAOYSA-N
rxn:4:198629:226326,N#CC1(c2cccc(-c3cnc(Cl)c4ccccc34)c2F)CC1,HICBKKKXGSMHFZ-UHFFFAOYSA-N
rxn:4:211432:226326,N#CC1(c2cccc(-c3c[nH]c4ncc(Cl)cc34)c2F)CC1,HOMMNEKVCHAMJV-UHFFFAOYSA-N
rxn:4:198797:222869,CC(C)CNC(=O)c1cc(-c2cc(F)c3ccnc(Cl)c3c2)ccc1F,HQJDGNBXGFQVMC-UHFFFAOYSA-N
rxn:4:202849:226517,COC(=O)c1cc(-c2cc(OC)c(C#N)c(OC)c2)c(C#N)[nH]1,JTTXQJWEPVQDHS-UHFFFAOYSA-N
rxn:4:212255:227779,Cc1ccc(-c2cc([N+](=O)[O-])cc(F)c2F)c2nc(Cl)ncc12,NAOJOWSAUVZTEE-UHFFFAOYSA-N
rxn:4:202849:223363,COC(=O)c1cc(-c2cnc3[nH]nc(C)c3c2)c(C#N)[nH]1,AUIWPLFLFXJJRV-UHFFFAOYSA-N
rxn:4:184545:229106,COC(=O)Cc1cc(-c2cc(C)cnc2F)cc(OC)c1C#N,QHIWGUISMATVRC-UHFFFAOYSA-N
rxn:4:212255:227794,Cc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2nc(Cl)ncc12,UAJITXYPMCZVDQ-UHFFFAOYSA-N
rxn:4:200146:228938,COC(=O)Cc1cc(-c2c(C)cnc(Cl)c2F)cc(C#N)c1[N+](=O)[O-],DNCLCFAJUIPHTK-UHFFFAOYSA-N
rxn:4:198971:227798,Cc1cnc2cccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c2c1,ISAWBPHNXSTGIU-UHFFFAOYSA-N
rxn:4:202849:228521,COC(=O)c1cc(-c2cc(C)c(C)c(C)c2)c(C#N)[nH]1,ZSDPCVVLWTXUHE-UHFFFAOYSA-N
rxn:4:198797:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cc(F)c2ccnc(Cl)c2c1,BBHPIIUKDIDRPO-UHFFFAOYSA-N
rxn:4:217551:225728,CCCCOc1ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(F)c1F,NRAGAZDNVFDJQT-UHFFFAOYSA-N
rxn:4:202849:228137,CCOc1ncc(-c2cc(C(=O)OC)[nH]c2C#N)cc1C,QEKXOPMMCJHKRI-UHFFFAOYSA-N
rxn:4:202849:227834,COC(=O)c1cc(-c2ccc(C3CC3)c(C)c2)c(C#N)[nH]1,XZFULPUMVBDEEA-UHFFFAOYSA-N
rxn:4:210294:227026,N#Cc1ccc(-c2cc(F)c3c(Cl)nccc3c2[N+](=O)[O-])cc1C1CC1,XGRRGNCFWLKRRN-UHFFFAOYSA-N
rxn:4:201265:228008,COC(=O)c1cc(-c2cc(Cl)cc(C3CC3)c2)cc(C#N)c1[N+](=O)[O-],LRLJNBYGOQYWGM-UHFFFAOYSA-N
rxn:4:195463:223386,Cc1cc(-c2cc(/C=N/O)ccc2Cl)c(Cl)cc1C#N,OHXXUXLIBRPUBT-UFWORHAWSA-N
rxn:4:203107:229082,CN(C)c1csc(-c2cncc(OS(=O)(=O)N(C)C)c2)c1,MJTXUOTXBURKIU-UHFFFAOYSA-N
rxn:4:195392:227422,C#Cc1cc(C)c(-c2cc(-c3cccnc3)cs2)cn1,JQKSMHHBZOKCBH-UHFFFAOYSA-N
rxn:4:203107:228662,CN(C)S(=O)(=O)Oc1cncc(-c2cc3cnccc3s2)c1,XFYQSFGGKPSUNS-UHFFFAOYSA-N
rxn:4:202895:228660,N#CCc1cc(-c2ccc3nscc3c2)cc(F)c1[N+](=O)[O-],DDRSDLCNZLZYHE-UHFFFAOYSA-N
rxn:4:217341:228354,O=[N+]([O-])c1cnc2[nH]cc(-c3ccc(-n4ccnc4)s3)c2c1,KOFQPOPZOVAXNW-UHFFFAOYSA-N
rxn:4:203107:227443,CN(C)S(=O)(=O)Oc1cncc(-c2cncc(-c3ccsc3)c2)c1,MGDQNDMIYQGAFL-UHFFFAOYSA-N
rxn:4:218105:223214,O=C1NCCc2cc(-c3ccc4cnc(Cl)nn34)ccc21,KUOOPMRRKWZEAE-UHFFFAOYSA-N
rxn:4:212081:226000,CC(=O)Oc1ccc(-c2cn(C)c3ccnc(Cl)c23)cc1[N+](=O)[O-],JAXMOKJDYFTZGS-UHFFFAOYSA-N
rxn:4:211600:226717,CCOc1ccc(-c2c[nH]c3cncc(F)c23)cc1[N+](=O)[O-],QPUZFPCKQJXPHO-UHFFFAOYSA-N
rxn:4:202895:228671,N#CCc1cc(-c2cccc3oncc23)cc(F)c1[N+](=O)[O-],ORJADHNHUZUWPV-UHFFFAOYSA-N
rxn:4:203107:228279,CCc1cc(F)c(-c2cncc(OS(=O)(=O)N(C)C)c2)c(F)c1,IDMVWPGASOWWEQ-UHFFFAOYSA-N
rxn:4:212078:228475,Cc1c[nH]c2nc(Cl)c(-c3cccc([N+](=O)[O-])c3F)cc12,QOACSPWPMSJYMK-UHFFFAOYSA-N
rxn:4:200146:228673,COC(=O)Cc1cc(-c2cccc3nscc23)cc(C#N)c1[N+](=O)[O-],MWTVHNGEDBRWKE-UHFFFAOYSA-N
rxn:4:201456:229318,CCN(CC)S(=O)(=O)c1cncc(-c2ccsc2Cl)c1,GQVKEALGLIYPJR-UHFFFAOYSA-N
rxn:4:203107:226696,CN(C)S(=O)(=O)Oc1cncc(-c2cnc(-c3ccoc3)c(Cl)c2)c1,GJQPZDBOVFZWTJ-UHFFFAOYSA-N
rxn:4:212083:225277,COC(=O)c1c(OC)cc(-c2cnc3[nH]cc(C)c3c2Cl)cc1OC,MQSXARHBTAZGNT-UHFFFAOYSA-N
rxn:4:218105:223419,Clc1ncc2ccc(-c3cc4ccncc4[nH]3)n2n1,FOKGNGIIOHMKFY-UHFFFAOYSA-N
rxn:4:203107:228351,CN(C)S(=O)(=O)Oc1cncc(-c2cc(-n3ccnc3)cs2)c1,VQJVOFVVQFIEMB-UHFFFAOYSA-N
rxn:4:218105:226969,O=C1CCCc2cc(-c3ccc4cnc(Cl)nn34)ccc21,AHHNGQINKGUKSK-UHFFFAOYSA-N
rxn:4:206313:228714,Cc1cc(C#N)ncc1-c1cnn(CC2CCOCC2)c1,CZSYOFQNTBRYMP-UHFFFAOYSA-N
rxn:3:52876:17983:69875,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC(C)(C)C(C)C,MNXOMZBSCZOGGI-UHFFFAOYSA-N
rxn:3:54545:413:69450,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4C)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,PXBSDWJSXICDOS-UHFFFAOYSA-N
rxn:3:52876:38328:67547,Cc1cc(C2CC2CCn2cc(-c3nccnc3C)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,CNRYAYHWROUFPF-UHFFFAOYSA-N
rxn:3:52959:32379:86939,Cc1cncc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)nn2)c1F,ZQAFAYFNKLSBJI-UHFFFAOYSA-N
rxn:3:54545:6387:124024,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCCC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,LNSZJEBGYLQXTM-UHFFFAOYSA-N
rxn:3:54545:32379:72661,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1CC(F)(F)C1(C)C,MXOUXLSYVFLCRU-UHFFFAOYSA-N
rxn:3:52876:31235:86939,Cc1cc(C2CC2CCn2cc(-c3c(C)nn(C)c3C(F)F)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,QECZTKPGQFWQAH-UHFFFAOYSA-N
rxn:3:52876:32379:67656,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)cnc1C(=O)NC1CC(C)(C)SC(C)(C)C1,QJOWUKQNWWWNAL-UHFFFAOYSA-N
rxn:3:54615:7694:113246,Cc1cnc(C)c(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(F)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,OLWUIIBFKIDXFH-UHFFFAOYSA-N
rxn:3:54545:7694:72859,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C(C)(F)F)CC5)c(C)c4)C3(F)F)nn2)n1,BGWBAQGIIYWUQV-UHFFFAOYSA-N
rxn:3:54545:31649:133847,Cc1cc(C2C(CCn3cc(-c4cccn5cncc45)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1CC1,HJUADASKHRLPFV-UHFFFAOYSA-N
rxn:3:54545:32254:78705,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)N[C@@H]1CCC(C)(C)C1,ANVDTWIOWSJYNP-CKQIISDPSA-N
rxn:3:54545:8721:138016,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NC12CCC(C1)C(C)C2(C)C,QMNBGLUOZBLRAF-UHFFFAOYSA-N
rxn:3:54545:1305:135035,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC(C)(C)C5)c(C)c4)C3(F)F)nn2)sn1,RBPRSCDBZYODRJ-UHFFFAOYSA-N
rxn:3:54200:38534:86939,Cn1nc2c(c1-c1cn(CCC3C(c4ccnc(C(=O)NCC(C)(F)C(C)(C)C)c4)C3(F)F)nn1)CCCC2,CGKGPPBVOJHBHQ-UHFFFAOYSA-N
rxn:3:54545:38610:67547,Cc1nc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)s1,BKZRBZKWYPXNSI-UHFFFAOYSA-N
rxn:3:54545:39005:71573,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C(C)C,SGSLVPZUXWSUPN-UHFFFAOYSA-N
rxn:3:59937:7401:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1C(C)C,JMABHPYMFNOZSA-UHFFFAOYSA-N
rxn:3:54545:6387:100092,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C56CC6)c(C)c4)C3(F)F)nn2)n1,HEAJYYZDCFZHTN-UHFFFAOYSA-N
rxn:3:59937:32379:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)cc1C(C)C,ZVAISJWQHQNZNW-UHFFFAOYSA-N
rxn:3:54545:9307:81565,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,ORHWZUOFEWHAOF-UHFFFAOYSA-N
rxn:3:54545:38195:120301,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC(C(C)C)C5CCSCC5)c(C)c4)C3(F)F)nn2)c1,ISAHTIVAQVGKOX-UHFFFAOYSA-N
rxn:3:59937:6359:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccc(F)cc56)nn4)C2C3)ccc1C,ZGZCDSIRESLLDY-UHFFFAOYSA-N
rxn:3:52876:32379:93764,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,QHWRVUACDBRDCM-UHFFFAOYSA-N
rxn:3:54615:39010:69875,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)n1,CQQIKQLGAPWUCR-UHFFFAOYSA-N
rxn:3:54545:491:140179,Cc1cnc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c(C)n1,GAUWNRXAPQQZSO-UHFFFAOYSA-N
rxn:3:54545:1305:85488,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@H]5C[C@H]6CC[C@@H](C5)C6(F)F)c(C)c4)C3(F)F)nn2)sn1,MHLGTBLOAZWZNF-ZKQRASPXSA-N
rxn:3:54545:2089:140179,Cc1csc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,CJSKJPYUTHVYBQ-UHFFFAOYSA-N
rxn:3:54545:1858:140179,Cc1cc(C2C(CCn3cc(-c4cnc5cccnc5c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,ODFDTTVXXKMFAM-UHFFFAOYSA-N
rxn:3:54545:1305:67520,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC(CC(C)C)c5ccccc5)c(C)c4)C3(F)F)nn2)sn1,XJQFIWGNWPWWCQ-UHFFFAOYSA-N
rxn:3:54545:38195:79523,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C(C)C)(CC5)CC6)c(C)c4)C3(F)F)nn2)c1,ZIFUXJXBGJGMKQ-UHFFFAOYSA-N
rxn:3:54545:544:140179,Cc1cc(C2C(CCn3cc(-c4cc(F)ccc4C#N)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,AXYRPORJDABBTC-UHFFFAOYSA-N
rxn:3:54545:38195:80820,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC56CCC6)c(C)c4)C3(F)F)nn2)c1,FAQKXQFVRQHOST-UHFFFAOYSA-N
rxn:3:54545:38195:79630,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC(C)(C)C5CCCCCC5)c(C)c4)C3(F)F)nn2)c1,KXONBNNFIHMOEG-UHFFFAOYSA-N
rxn:3:54545:32379:133399,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1(C)CC(C)(C)CC1C,YYKFHEOFBWMSRF-UHFFFAOYSA-N
rxn:3:61918:1305:117576,CSCC[C@@H](C(=O)NC1CC(C)(C)CC(C)(C)C1F)n1cc(-c2cc(C)ns2)nn1,HJPKGAUZZQLJSF-HQVVEAJESA-N
rxn:3:54545:1305:79293,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@H](C)CC(C)C)c(C)c4)C3(F)F)nn2)sn1,ZCUPOVADGZFPHL-SBGRQLAYSA-N
rxn:3:54518:1305:86939,Cc1cc(-c2cn(CCC3C(c4cc(C(=O)NCC(C)(F)C(C)(C)C)c(F)cn4)C3(F)F)nn2)sn1,XABZQGNYVMUGLS-UHFFFAOYSA-N
rxn:3:61930:1305:68455,CSCC[C@H](C(=O)N[C@@H](C)Cc1ccsc1)n1cc(-c2cc(C)ns2)nn1,UXFXPRCRMOITEZ-BLLLJJGKSA-N
rxn:3:54545:31291:140179,Cc1cc(C2C(CCn3cc(-c4c(C)sc5ccccc45)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,QIIKTKXIBHPWTR-UHFFFAOYSA-N
rxn:3:54545:465:140179,Cc1ccnc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,GXCQHSDEAIDXGY-UHFFFAOYSA-N
rxn:3:54545:39459:77354,Cc1cc(C2C(CCn3cc(-c4ccc5c(c4)CCN5C)nn3)C2(F)F)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,HSIBOLCODJWDCV-QQNJPBSNSA-N
rxn:3:61930:1305:132123,CSCC[C@H](C(=O)NCC(C)(C)C1CC1(F)F)n1cc(-c2cc(C)ns2)nn1,UTZOJBDTQMCKSK-AFYYWNPRSA-N
rxn:3:59937:39405:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4ccncn4)nn3)C1C2,WFRAJBNYQMBTJE-UHFFFAOYSA-N
rxn:3:61918:1305:132181,CCC1([C@@H](C)NC(=O)[C@H](CCSC)n2cc(-c3cc(C)ns3)nn2)CCC1,XGZNQIWEKIJWOL-ZBFHGGJFSA-N
rxn:3:54545:2187:67547,CCc1ncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)s1,DFAVKBMKBUOUMH-UHFFFAOYSA-N
rxn:3:52876:39010:72661,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(F)(F)C4(C)C)c(C)c3)nn2)n1,FGEPFIULOCZVMN-UHFFFAOYSA-N
rxn:3:59937:32254:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)cc1C1CC1,LDUSLKZYXOVSHN-UHFFFAOYSA-N
rxn:3:59937:31220:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-n5cnc6ccccc65)nn4)C2C3)cc1C(C)C,FMGRHXMKXBOLKQ-UHFFFAOYSA-N
rxn:3:59937:14045:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(-c4cncc(-c5cccs5)c4)nn3)C1C2,UEQKPVUYYWHELR-UHFFFAOYSA-N
rxn:3:54545:38195:80420,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,IGSFUQXJSOWFOJ-UHFFFAOYSA-N
rxn:3:54545:39336:140179,Cc1cc(C2C(CCn3cc(-c4sccc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,CKOWOADODCQNIY-UHFFFAOYSA-N
rxn:3:54545:39010:82531,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NOCC(C)(C)C)c(C)c4)C3(F)F)nn2)n1,VODRMIXGLANLIN-UHFFFAOYSA-N
rxn:3:59937:7654:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)ccc1C,OCTLVEFNIWSAPL-UHFFFAOYSA-N
rxn:3:54545:32379:121407,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,RPCWGYQCKRPKJG-UHFFFAOYSA-N
rxn:3:52876:5439:110940,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC1(C2(C)CCCC2)CC1,KDUIBOBAFXIMLA-UHFFFAOYSA-N
rxn:3:54545:2530:75391,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NC12CCC(C1)C(C)(C)C2C,SHLJZOBHJOEMNO-UHFFFAOYSA-N
rxn:3:59937:6149:138803,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C(C)C)c5)CC34)nn2)cnn1C,NLDBEHITCJXNJR-UHFFFAOYSA-N
rxn:3:54545:7692:69875,CCc1cc2c(-c3cn(CCC4C(c5cnc(C(=O)NCC(C)(C)C(C)C)c(C)c5)C4(F)F)nn3)ncnc2s1,JFDVAJOSTUMTGH-UHFFFAOYSA-N
rxn:3:54194:39010:77777,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)N[C@H](C)C5CCC(C)(C)CC5)nc4)C3(F)F)nn2)n1,QWUJPBHDDFARKT-MFDWQKDMSA-N
rxn:3:59937:31346:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1C1CC1,FGZGWDHCXAFYCD-UHFFFAOYSA-N
rxn:3:52876:32201:116691,Cc1cc(C2CC2CCn2cc(-c3cncc(C(C)C)c3)nn2)cnc1C(=O)NCC1(C)CC1(C)C,GGBNFIVOPPFNEQ-UHFFFAOYSA-N
rxn:3:54545:3864:100092,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C12CC2,JQEWMXGSTBVJGV-UHFFFAOYSA-N
rxn:3:54545:39005:91344,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)NCCC1(C)C2CCC1(C)CC2,IQGZJYYPAHUKKG-UHFFFAOYSA-N
rxn:3:52876:31649:69450,Cc1cc(C2CC2CCn2cc(-c3cccn4cncc34)nn2)cnc1C(=O)NC1CC1(C)C1(C)CC1,JPSUXWCOPPXBMW-UHFFFAOYSA-N
rxn:3:59937:32025:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)cc1C(C)C,HQGMTQMDKJVEBV-UHFFFAOYSA-N
rxn:3:54545:27782:69875,Cc1ccc2ncnc(-c3cn(CCC4C(c5cnc(C(=O)NCC(C)(C)C(C)C)c(C)c5)C4(F)F)nn3)c2c1,WMAGBBFKLYCWCB-UHFFFAOYSA-N
rxn:3:54545:38356:72859,Cc1cc(C2C(CCn3cc(-c4cccc5cnccc45)nn3)C2(F)F)cnc1C(=O)NCC1(C(C)(F)F)CC1,KOBYYKYWCMSZQF-UHFFFAOYSA-N
rxn:3:52876:38534:86939,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CCCC4)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,XAORVCCWULBCSA-UHFFFAOYSA-N
rxn:3:59937:38195:100526,Cc1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C6CC6)c5)CC34)nn2)c1,GWEYOLFLEXHGRP-UHFFFAOYSA-N
rxn:3:52876:39395:67547,Cc1cc(C2CC2CCn2cc(-c3cncs3)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,WLPFRLXTMPMJQF-UHFFFAOYSA-N
rxn:3:54545:7694:93764,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,POZGTRZHPJABHY-UHFFFAOYSA-N
rxn:3:54545:2530:121407,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,YZNDKQHGRCPTPO-UHFFFAOYSA-N
rxn:3:54545:1305:132123,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C5CC5(F)F)c(C)c4)C3(F)F)nn2)sn1,GVCMLXRUDHKEIR-UHFFFAOYSA-N
rxn:3:52876:17983:86939,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,DZQYFBZTXLISBQ-UHFFFAOYSA-N
rxn:3:54545:1305:90337,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5C6(CC6)C56CC6)c(C)c4)C3(F)F)nn2)sn1,OGLZBQDHJJBQDU-UHFFFAOYSA-N
rxn:3:52876:6387:81565,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c(C)c3)nn2)n1,GRKDKDIUSJCOPX-UHFFFAOYSA-N
rxn:3:54428:7694:86939,Cc1cnc(C)c(-c2cn(CCC3C(c4ccc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,OBVFSJLQCSHVCU-UHFFFAOYSA-N
rxn:3:54545:32201:126896,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CCSC(C)(C)C1,HTPIZHNPRKXZNR-UHFFFAOYSA-N
rxn:3:52876:38534:69875,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CCCC4)nn2)cnc1C(=O)NCC(C)(C)C(C)C,XZAPQRXFACZDMX-UHFFFAOYSA-N
rxn:3:54545:38306:116691,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC1(C)CC1(C)C,DLZIXIIMCGCLOO-UHFFFAOYSA-N
rxn:3:52876:17:67547,Cc1cc(C2CC2CCn2cc(-c3cncc(C(F)F)c3)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,FRWAAXFUDUGZKE-UHFFFAOYSA-N
rxn:3:54545:30489:140179,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4C4CC4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,DDTNTYQROLFPET-UHFFFAOYSA-N
rxn:3:52876:34475:86939,Cc1cc(C2CC2CCn2cc(-c3c(C)nn(C)c3F)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,PEJKASVAIUHQGR-UHFFFAOYSA-N
rxn:3:52959:38195:86939,Cc1cncc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)nn2)c1,WWNGWXXWLUGFJO-UHFFFAOYSA-N
rxn:3:54545:31649:93764,Cc1cc(C2C(CCn3cc(-c4cccn5cncc45)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,ZUPNXBCXLVPAEB-UHFFFAOYSA-N
rxn:3:59969:27782:103193,CSc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccc(C)cc56)nn4)[C@@H]2C3)ccc1C,DXUAGVMHMHKLJI-HCYUJWNOSA-N
rxn:3:54545:1305:71719,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5C(C)(C)C5(C)C)c(C)c4)C3(F)F)nn2)sn1,NZODVXPDGFZTDN-UHFFFAOYSA-N
rxn:3:52876:7692:86939,CCc1cc2c(-c3cn(CCC4CC4c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)nn3)ncnc2s1,DBIBEBFHXNQXQV-UHFFFAOYSA-N
rxn:3:54545:38763:140179,Cc1cc(C2C(CCn3cc(-c4scnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,IHVPWLDKZSCDFV-UHFFFAOYSA-N
rxn:3:54545:6387:116691,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CC5(C)C)c(C)c4)C3(F)F)nn2)n1,PAXXJVXDVAMHIB-UHFFFAOYSA-N
rxn:3:52876:1305:137956,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)CCCCC4(F)F)c(C)c3)nn2)sn1,NLGRTSGGUKUTSJ-UHFFFAOYSA-N
rxn:3:59937:5864:87167,CSCC1(CCNC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)CC1,GHOJAENCDPNRPF-UHFFFAOYSA-N
rxn:3:59937:7655:114099,Cc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)cc(C)c1C,AEGKJMKINAMLGB-UHFFFAOYSA-N
rxn:3:54545:39010:118738,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CC(C5C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,PWGGDIQYFVBRDW-UHFFFAOYSA-N
rxn:3:54615:2530:140179,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)C(C)(C)C,BXFCWGSBSLYMGP-UHFFFAOYSA-N
rxn:3:59937:5864:68589,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)NCC6CCCSCC6)CC45)nn3)cc12,RWAIURMWZIGLOA-UHFFFAOYSA-N
rxn:3:59937:31041:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cccc6cnn(C)c56)nn4)C2C3)ccc1C,CXILPZVIXYKCHY-UHFFFAOYSA-N
rxn:3:52876:1305:104336,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC45C6CC7C8C6C4C8C75)c(C)c3)nn2)sn1,KPLSUAAVIKVDTK-UHFFFAOYSA-N
rxn:3:43458:1305:125213,CCOCC(C(=O)NC(C)(C)C(F)(F)CC)n1cc(-c2cc(C)ns2)nn1,ZAPRTENCKFQNIG-UHFFFAOYSA-N
rxn:3:54545:6998:67547,CCc1ncnc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1F,IXMAULDPVXDYNE-UHFFFAOYSA-N
rxn:3:59937:14045:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)ccc1C1CC1,BYIDQCCMKHOFTJ-UHFFFAOYSA-N
rxn:3:59937:2875:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5C(F)(F)F)nn4)C2C3)cc1C1CC1,PFQRRUSWDMLUKF-UHFFFAOYSA-N
rxn:3:52876:1305:92503,CCC1CCCC1(C)NC(=O)c1ncc(C2CC2CCn2cc(-c3cc(C)ns3)nn2)cc1C,HOQGJBIVXMHCJM-UHFFFAOYSA-N
rxn:3:52876:39010:91558,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(CC(C)(F)F)CC4)c(C)c3)nn2)n1,APMAJFYQLVJIGN-UHFFFAOYSA-N
rxn:3:54545:32379:75391,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC12CCC(C1)C(C)(C)C2C,JFTQRUZGUDAZSJ-UHFFFAOYSA-N
rxn:3:54545:30291:86939,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,MZPUUNOWVQKPRA-UHFFFAOYSA-N
rxn:3:59937:38811:138803,Cc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nc6cccnn56)nn4)C2C3)cc1C(C)C,LBPPCRYLWSFIDJ-UHFFFAOYSA-N
rxn:3:54545:7399:114254,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NC12CC3CC1C2C3,RCHZFSYYKLWQHD-UHFFFAOYSA-N
rxn:3:61930:6387:71470,CSCC[C@H](C(=O)Nc1ccsc1)n1cc(-c2nc(C)ns2)nn1,WOSXLKVSJYFJBY-GFCCVEGCSA-N
rxn:3:59937:38195:160657,Cc1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)c1,GPDZRCBRLYNZKZ-UHFFFAOYSA-N
rxn:3:59937:5864:103803,CSC[C@H]1C[C@@H](NC(=O)C23CCC(n4cc(-c5ccc6nccc(N(C)C)c6c5)nn4)C2C3)C1,IHIUYRLULJZDHF-UTMMNXQQSA-N
rxn:3:54545:39780:67547,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)ncn1,XUIVKVWXILYAGD-UHFFFAOYSA-N
rxn:3:52876:39010:115602,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CC(C(C)C)(C4)C5)c(C)c3)nn2)n1,YTWCAJQNVKLLQK-UHFFFAOYSA-N
rxn:3:54545:6377:67547,Cc1cc(C2C(CCn3cc(-c4ncnc(C)c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,KUXZKEGKHHPZEK-UHFFFAOYSA-N
rxn:3:52959:1305:67547,Cc1cc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)sn1,UMLYVNBMDOKEOC-UHFFFAOYSA-N
rxn:3:54545:38195:119839,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC56CCC5C6(F)F)c(C)c4)C3(F)F)nn2)c1,KCHFFESLYHPDJC-UHFFFAOYSA-N
rxn:3:59937:7654:132303,Cc1cccc2cc(NC(=O)C34CCC(n5cc(-c6ncnc7ccsc67)nn5)C3C4)sc12,PUVKYYVRLYCFNJ-UHFFFAOYSA-N
rxn:3:59937:38811:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nc6cccnn56)nn4)C2C3)cc1CC,IHDLWSUEMOFZGS-UHFFFAOYSA-N
rxn:3:59937:31491:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(F)c5C)nn4)C2C3)cc1C1CC1,YKVSJYGXXLRHAO-UHFFFAOYSA-N
rxn:3:59937:5864:73995,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)NCC6SCCS6)CC45)nn3)cc12,GLIIXCULEIWRHI-UHFFFAOYSA-N
rxn:3:54545:38763:67547,Cc1cc(C2C(CCn3cc(-c4scnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,DRCMZFNCSIZUAM-UHFFFAOYSA-N
rxn:3:54545:1305:67656,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)SC(C)(C)C5)c(C)c4)C3(F)F)nn2)sn1,NOJXBVUGCIANOG-UHFFFAOYSA-N
rxn:3:59937:413:137772,Cc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)ccc1C1CC1,QOFKWQHNTAWUTQ-UHFFFAOYSA-N
rxn:3:54545:31491:120301,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4C)nn3)C2(F)F)cnc1C(=O)NC(C(C)C)C1CCSCC1,XUMROGRLJBAMOF-UHFFFAOYSA-N
rxn:3:59937:7654:104005,Cc1c(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)sc2c1CCCC2,VQOQYORODOUXPI-UHFFFAOYSA-N
rxn:3:61918:1305:89559,CSCC[C@@H](C(=O)NC1CC1(C)c1ccco1)n1cc(-c2cc(C)ns2)nn1,TVTLIOJRYVIFAS-ASFAAARLSA-N
rxn:3:54545:1305:132820,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5(C(C)(F)F)CC5)c(C)c4)C3(F)F)nn2)sn1,XBUPBEXWAWYIKA-UHFFFAOYSA-N
rxn:3:52965:1305:86076,Cc1cc(-c2cn(CCC3CC3c3ccc(F)c(C(=O)NCC4(C)CC(C)(C)CC(F)(F)C4)c3F)nn2)sn1,KEPANXQAUPJBSC-UHFFFAOYSA-N
rxn:5:179174:228319:229006,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)cc1,UCOZJJWPGHYXTB-FYWRMAATSA-N
rxn:5:194949:228005:229100,CSc1cc(C)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1C,MWZCOISPLPNMCS-UHFFFAOYSA-N
rxn:5:194947:228319:228824,COc1nccc(-c2cccc(C#N)c2-c2c(F)cc(C)cc2F)c1OC,CEYSNHJACJBYOO-UHFFFAOYSA-N
rxn:5:194936:223341:222990,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(N2CCC(O)CC2)cc1,RZXHDERQCYTMRJ-UHFFFAOYSA-N
rxn:5:180883:229112:228009,C#Cc1cccc(-c2ccc(=O)n(C)c2)c1-c1ccc(C2CC2)c(F)c1,HXSZGVNJUCEGKE-UHFFFAOYSA-N
rxn:5:194936:223413:228732,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1cccc(C#N)c1F,WLKCYIUPPAOAEK-UHFFFAOYSA-N
rxn:5:194936:228711:228662,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc2cnccc2s1,GEFQFQCXULGPCD-UHFFFAOYSA-N
rxn:5:194947:228319:228534,COc1nccc(-c2cccc(C#N)c2-c2ccc3ccoc3c2)c1OC,NAZULWUEFIRSSU-UHFFFAOYSA-N
rxn:5:191790:228711:229338,COc1cc([N+](=O)[O-])c(-c2ccns2)cc1-c1cc(C)cnc1C#N,VJYXKVNCPZCFRQ-UHFFFAOYSA-N
rxn:5:194936:223464:226084,C#Cc1ncc(-c2cc[nH]c2)cc1-c1ccc2c(c1)C(=O)CCCC2,XBASPIWJEHJKQU-UHFFFAOYSA-N
rxn:5:194936:223336:223466,C#Cc1ncc(-c2ccc3[nH]ccc3c2F)cc1-c1cn[nH]c1,INECCNKDBGACSD-UHFFFAOYSA-N
rxn:5:194936:223418:228883,C#Cc1ncc(-c2c[nH]cc3nccc2-3)cc1-c1cc(C#N)cnc1F,OSHSGLKZZMYOBF-UHFFFAOYSA-N
rxn:5:194936:229011:229177,C#Cc1ncc(-c2ccc(C3CC3)s2)cc1-c1c(F)cncc1F,GEANIJPSDUAOTC-UHFFFAOYSA-N
rxn:5:194936:228679:227780,C#Cc1ncc(-c2cnn(CC3CC3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,CUZROQFUODRSBY-UHFFFAOYSA-N
rxn:5:194936:223469:228403,C#Cc1ncc(-c2cc[nH]n2)cc1-c1ccc(F)c(OC)c1F,SYXFKJNAAXSCNB-UHFFFAOYSA-N
rxn:5:180883:229100:228408,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1cc(F)c(OC)cc1F,YPHYWPIBGUIMMC-UHFFFAOYSA-N
rxn:5:194936:223464:228473,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc([N+](=O)[O-])ccc1F,MZCXQHZFAAUCKS-UHFFFAOYSA-N
rxn:5:180883:223446:227980,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(C2CC2)cc1F,OJDWEDIKHRIUFW-UHFFFAOYSA-N
rxn:5:180883:229209:229037,C#Cc1cccc(-c2ccncc2C)c1-c1ccc(C)c(F)c1,BUWQLPJWHFCGNV-UHFFFAOYSA-N
rxn:5:194936:228110:229345,C#Cc1ncc(-c2cc(C#N)ncc2CC)cc1-c1ccno1,FFRWLTSACYDSTR-UHFFFAOYSA-N
rxn:5:194936:229299:228375,C#Cc1ncc(-c2ccn(C)n2)cc1-c1c(F)ccc(C#N)c1F,SJGHBZYINUIWMS-UHFFFAOYSA-N
rxn:5:180883:229255:226881,C#Cc1cccc(-c2ccncc2F)c1-c1c(F)c(F)c(OC)c(F)c1F,JWBZIHUMJACOTI-UHFFFAOYSA-N
rxn:5:194936:223466:228778,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cccc(OC)c1F,LGGCSZOUFIUSKV-UHFFFAOYSA-N
rxn:5:194936:223373:228375,C#Cc1ncc(-c2c(F)ccc3[nH]ncc23)cc1-c1c(F)ccc(C#N)c1F,QXASNFQJLPPLEJ-UHFFFAOYSA-N
rxn:5:194936:223370:227651,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cncc(-c2nccs2)c1,WDVYOKREYYASNV-UHFFFAOYSA-N
rxn:5:194936:223410:228475,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cccc([N+](=O)[O-])c1F,FWPNOZQUNMWSFO-UHFFFAOYSA-N
rxn:5:180883:228913:227980,C#Cc1cccc(-c2ccnc(OC)c2F)c1-c1ccc(C2CC2)cc1F,PDKITMAWDIJFHC-UHFFFAOYSA-N
rxn:5:194936:229058:229232,C#Cc1ncc(-c2cccnc2C#N)cc1-c1scnc1CC,RSRVSQONYQGTSU-UHFFFAOYSA-N
rxn:5:194936:228673:223423,C#Cc1ncc(-c2cccc3nscc23)cc1-c1cccc(C=NO)c1,MOCFWYKABPFRHP-UHFFFAOYSA-N
rxn:5:194936:228671:228749,C#Cc1ncc(-c2cccc3oncc23)cc1-c1cc(C#N)ccc1F,QANRVCZQPIZVAO-UHFFFAOYSA-N
rxn:5:198417:223464:228692,CN(C)Cc1ccc(-c2ccnc3cc(-c4cc[nH]c4)sc23)s1,VLSUTDDBJLCAGP-UHFFFAOYSA-N
rxn:5:194936:223469:228570,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cncc(C2CC2)c1,PVFHJQPBMKKSNP-UHFFFAOYSA-N
rxn:5:180883:229100:226881,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1c(F)c(F)c(OC)c(F)c1F,MYWKXPMDQSPHFU-UHFFFAOYSA-N
rxn:5:180883:229063:227100,C#Cc1cccc(-c2ccncc2C#N)c1-c1c(C)cc(C2CC2)cc1F,NZUHVRLUOOLHON-UHFFFAOYSA-N
rxn:5:194936:223397:228473,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1cc([N+](=O)[O-])ccc1F,HQFXDURTHZVZGM-UHFFFAOYSA-N
rxn:5:195792:228319:227869,COc1nccc(-c2cncc(C3CC3)c2-c2ccc3c(c2)CC(C)O3)c1OC,WDKCZMIRMLIEAO-UHFFFAOYSA-N
rxn:5:198417:223397:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)CCN5)sc23)cc1,OQIPKHDPJIPATD-UHFFFAOYSA-N
rxn:5:198417:223331:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4cc(F)c5[nH]ccc5c4)sc23)cc1,XTNSMOKPBJUHHP-UHFFFAOYSA-N
rxn:5:194936:223341:222984,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(CN2CCC(O)C2)cc1,UIODFHFFHPBMMP-UHFFFAOYSA-N
rxn:5:194936:223341:222982,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(CN2CC[C@@H](O)C2)cc1,UIODFHFFHPBMMP-JOCHJYFZSA-N
rxn:5:195792:228319:228600,COc1ccc(-c2c(-c3ccnc(OC)c3OC)cncc2C2CC2)c(C)c1,MFPIRVLIOIJERW-UHFFFAOYSA-N
rxn:5:194949:228613:229020,CCc1ccc(-c2c(C#N)cccc2-c2cc(C)nc(C)c2)cc1F,IRGWHOKCWGJZCX-UHFFFAOYSA-N
rxn:5:194936:223415:227429,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1cncc(-c2cccs2)c1,AWCRNQKFVDJBHK-UHFFFAOYSA-N
rxn:5:195631:228711:229331,Cc1cnc(C#N)c(-c2cc(-c3cccs3)c([N+](=O)[O-])cc2C)c1,RERCYLXCNMGLNH-UHFFFAOYSA-N
rxn:5:194936:223410:228626,C#Cc1ncc(-c2c[nH]c3cnccc23)cc1-c1cccc(CC)c1F,VGFPIMOIIJINNE-UHFFFAOYSA-N
rxn:5:191236:228319:228009,COc1nccc(-c2cccc(SC#N)c2-c2ccc(C3CC3)c(F)c2)c1OC,CJDFUCYCWQGEOC-UHFFFAOYSA-N
rxn:5:195792:228319:226884,COc1nccc(-c2cncc(C3CC3)c2-c2c(F)cc(C(F)(F)F)cc2F)c1OC,SMBFVSUCRPXMFW-UHFFFAOYSA-N
rxn:5:179174:228319:229237,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1csc(SC)c1,WFZKBNHHRYLTNP-PKNBQFBNSA-N
rxn:5:194936:223379:227648,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1ccnc(-c2cncs2)c1,YAYYBESDDLEASR-UHFFFAOYSA-N
rxn:5:194947:228319:227712,COc1nccc(-c2cccc(C#N)c2-c2ccc(OC(F)F)c(F)c2)c1OC,AURMJZJXGVAFIB-UHFFFAOYSA-N
rxn:5:194949:228271:229100,COc1cc(C)c(-c2c(C#N)cccc2-c2ccnc(C)c2F)cc1F,CHWJSVUSRIAHPK-UHFFFAOYSA-N
rxn:5:181279:226875:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(OC(F)F)cc1F,TVZPNDPYJIWFCT-UHFFFAOYSA-N
rxn:5:194936:223404:227843,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc2ccccc12,LPUXHODOCQLEGG-UHFFFAOYSA-N
rxn:5:194936:223404:227851,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc2ccncc12,CWOBLMZVFXHGRR-UHFFFAOYSA-N
rxn:5:194936:223404:229063,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccncc1C#N,XSXZSDQWYKFGAK-UHFFFAOYSA-N
rxn:5:194936:223404:228686,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(OCC)c1,MRCZMHCXGLWAMK-UHFFFAOYSA-N
rxn:5:194936:223404:228987,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)cc(C)c1,NXVTWHGLQIBJRT-UHFFFAOYSA-N
rxn:5:194936:223404:226169,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2ccncc2)c1,WEHWBTVTTPBEBB-UHFFFAOYSA-N
rxn:5:194936:223404:226390,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2cncnc2)c1,WCWRCZBYDGVZAQ-UHFFFAOYSA-N
rxn:5:194936:223404:229078,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(OC)c1,KQZFEGHAWBTCDT-UHFFFAOYSA-N
rxn:5:194936:223404:227852,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2cccnc2c1,OLOSPRGHMAUFCH-UHFFFAOYSA-N
rxn:5:194936:223404:228592,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(C(C)C)c1,DNHCVYFZMKKEKO-UHFFFAOYSA-N
rxn:5:194936:223404:227389,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccnc(-n2cccc2)c1,CAZURUYPTMUDDO-UHFFFAOYSA-N
rxn:5:194936:223404:229337,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cnco1,GJQMXXRPTXNTEL-UHFFFAOYSA-N
rxn:5:194936:223404:223418,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1c[nH]cc2nccc1-2,VYSDMWKVNORSGX-UHFFFAOYSA-N
rxn:5:194936:223468:226169,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2ccncc2)c1,UYHWEMFRNYMXCC-UHFFFAOYSA-N
rxn:5:194936:223468:228516,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(CC)c1,UJNBLYSPZSEWIA-UHFFFAOYSA-N
rxn:5:194936:223404:229217,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc(F)cc1,DRVKLLWUFFCURU-UHFFFAOYSA-N
rxn:5:194936:223468:225682,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2ccc(F)cn2)c1,FZDSKIMVRHRQBG-UHFFFAOYSA-N
rxn:5:194936:223404:229209,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccncc1C,WSVFVKSTJDSVLK-UHFFFAOYSA-N
rxn:5:194936:223468:226739,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(C(C)=O)c([N+](=O)[O-])c1,YUEQKILHRVPZLH-UHFFFAOYSA-N
rxn:5:194936:223404:227845,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc2cnccc12,HBMZNUMKFCUAQS-UHFFFAOYSA-N
rxn:5:195323:228319:228009,COc1nccc(-c2ccnc(OC)c2-c2ccc(C3CC3)c(F)c2)c1OC,MMSCDWMBPUYRJZ-UHFFFAOYSA-N
rxn:5:181072:228319:228009,COc1nccc(-c2cccc(SC)c2-c2ccc(C3CC3)c(F)c2)c1OC,ZNUXYKMEETWIGJ-UHFFFAOYSA-N
rxn:5:195638:228711:229336,Cc1cnc(C#N)c(-c2cc(C)c([N+](=O)[O-])c(-c3cncs3)c2)c1,BIAVBMIVOGGWBZ-UHFFFAOYSA-N
rxn:5:181065:228711:229336,COc1ccc(-c2cc(C)cnc2C#N)cc1-c1cncs1,GHZBGUOXJAKIPY-UHFFFAOYSA-N
rxn:5:195312:228319:228009,COc1cncc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,ZTDYCLNAGGVORV-UHFFFAOYSA-N
rxn:5:194936:223245:229137,C#Cc1ncc(-c2ccc3[nH]ncc3c2OC)cc1-c1c(F)cccc1F,YXZVXAHSECWPGC-UHFFFAOYSA-N
rxn:5:198244:228319:228009,COc1nccc(-c2cncc(C)c2-c2ccc(C3CC3)c(F)c2)c1OC,HXFZLWPLQRMCRL-UHFFFAOYSA-N
rxn:5:181432:227031:228319,COc1nccc(-c2cccc(C3CC3)c2-c2ccc(C3CC3)cc2C#N)c1OC,JDKYLRGRFLCKOM-UHFFFAOYSA-N
rxn:5:194936:229202:226854,C#Cc1ncc(-c2ccc(CC)s2)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],QKIRWDAAYAFJRX-UHFFFAOYSA-N
rxn:5:195612:228711:229336,Cc1cnc(C#N)c(-c2cc(C)c(-c3cncs3)c([N+](=O)[O-])c2)c1,AWYAEHCHGLBHKQ-UHFFFAOYSA-N
rxn:5:195792:228319:227868,COc1nccc(-c2cncc(C3CC3)c2-c2ccc3c(c2)OCCC3)c1OC,QDIBKEKRXJJMAL-UHFFFAOYSA-N
rxn:5:194947:228319:229009,COc1nccc(-c2cccc(C#N)c2-c2cc(C3CC3)cs2)c1OC,UOZMKGWJTMURFD-UHFFFAOYSA-N
rxn:5:179174:228319:228625,CCc1ccc(-c2c(/C=C/OC)cccc2-c2ccnc(OC)c2OC)c(F)c1,ZVDROWABVIYLTH-WYMLVPIESA-N
rxn:5:195792:228319:228005,COc1nccc(-c2cncc(C3CC3)c2-c2cc(C)c(SC)cc2C)c1OC,UACBGCFESDXHPL-UHFFFAOYSA-N
rxn:5:181432:228009:229100,Cc1nccc(-c2cccc(C3CC3)c2-c2ccc(C3CC3)c(F)c2)c1F,RHQCJLXHOIESBS-UHFFFAOYSA-N
rxn:5:198417:223251:226733,CN(C)S(=O)(=O)c1ccc(-c2ccnc3cc(-c4ccc5c(c4)OCC(=O)N5)sc23)cc1,NUVHOXVULRNMIA-UHFFFAOYSA-N
rxn:5:179174:228319:228805,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1cccc(SC)c1F,XECUSMRVBWIORD-WYMLVPIESA-N
rxn:5:178712:228711:229338,C#CCc1ccc(-c2cc(C)cnc2C#N)cc1-c1ccns1,ANQMXJXFAUCRPL-UHFFFAOYSA-N
rxn:5:180878:228319:228009,C#Cc1cccc(-c2ccc(C3CC3)c(F)c2)c1-c1ccnc(OC)c1OC,YGZKZDPRCUCWTL-UHFFFAOYSA-N
rxn:5:195792:228319:227712,COc1nccc(-c2cncc(C3CC3)c2-c2ccc(OC(F)F)c(F)c2)c1OC,JMCUYVNPTGSOEW-UHFFFAOYSA-N
rxn:5:182643:228791:228046,CSc1ccc(-c2c(-c3ccnc4c3ccn4C)ccc3occc23)c(F)c1,BULGZFVOWMSVIH-UHFFFAOYSA-N
rxn:5:194947:228774:228419,COc1cccc(F)c1-c1cccc(C#N)c1-c1cc(F)c(SC)cc1F,GOMMPLJKBFQRCU-UHFFFAOYSA-N
rxn:5:194936:223418:228732,C#Cc1ncc(-c2c[nH]cc3nccc2-3)cc1-c1cccc(C#N)c1F,WHIIELGNYRUPIW-UHFFFAOYSA-N
rxn:5:194936:229338:228252,C#Cc1ncc(-c2ccns2)cc1-c1c(OC)ccc(C)c1F,HTHTUMKGZYBKDX-UHFFFAOYSA-N
rxn:5:181279:228399:228319,CCc1cccc(-c2ccnc(OC)c2OC)c1-c1cc(F)c(OC)c(F)c1,ZTPFDUHXEOHKGQ-UHFFFAOYSA-N
rxn:5:194947:229021:228791,CSc1ccc(-c2c(C#N)cccc2-c2ccnc(C)c2C)c(F)c1,AWAPFGNOQWGMKH-UHFFFAOYSA-N
rxn:5:180878:228429:228688,C#Cc1cccc(-c2ccncc2OCC)c1-c1c(F)ccc(SC)c1F,PPRPRKZWAXNISS-UHFFFAOYSA-N
rxn:5:194936:228711:228749,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1cc(C#N)ccc1F,ZKNZPAIFTIMJCI-UHFFFAOYSA-N
rxn:5:194936:223463:225871,C#Cc1ncc(-c2ccc[nH]2)cc1-c1cccc(N2C(=O)C=CC2=O)c1,GWDDPIQPFOHSBQ-UHFFFAOYSA-N
rxn:5:194936:223341:228140,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(C(C)N(C)C)s1,MYQYRQXCRXCFPM-UHFFFAOYSA-N
rxn:5:194936:229058:227653,C#Cc1ncc(-c2cccnc2C#N)cc1-c1cncc(-c2cscn2)c1,SQRVSAIONDIEGL-UHFFFAOYSA-N
rxn:5:179174:228046:228791,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(SC)cc1F,MQZSJETZLBPWBG-SDNWHVSQSA-N
rxn:5:194936:228999:228732,C#Cc1cncc(-c2cnc(C#C)c(-c3cccc(C#N)c3F)c2)c1,OSRTWSDZTJXSAO-UHFFFAOYSA-N
rxn:5:194936:228713:227780,C#Cc1ncc(-c2ccn(C(C)(C)C)n2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,APYOKYIZIQINSQ-UHFFFAOYSA-N
rxn:5:194936:223416:228992,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1cccc(C#N)c1,HTUHOSDMIKSTRV-UHFFFAOYSA-N
rxn:5:194936:223466:228468,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cncc([N+](=O)[O-])c1C,XFPDRMBHTQMNNI-UHFFFAOYSA-N
rxn:5:182506:227034:228626,CCc1cccc(-c2c(C)cccc2-c2c(C#N)cccc2C2CC2)c1F,KQQLHNYOEPUKHA-UHFFFAOYSA-N
rxn:5:194936:222416:227710,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1ccc(OS(C)(=O)=O)cc1,FPPGHPLCXNAEDJ-UHFFFAOYSA-N
rxn:5:194936:229337:226326,C#Cc1ncc(-c2cnco2)cc1-c1cccc(C2(C#N)CC2)c1F,AEMLPOWYTIIJKL-UHFFFAOYSA-N
rxn:5:194936:223216:225603,C#Cc1ncc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1cccc(C2(C#N)CCC2)c1F,JNDXKRVVMMKFEF-UHFFFAOYSA-N
rxn:5:180878:228408:229207,C#Cc1cccc(-c2ccnc(C)c2)c1-c1cc(F)c(OC)cc1F,ZWTNYHWSXUARFG-UHFFFAOYSA-N
rxn:5:194936:223370:223273,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cccc(C(=O)NC)c1F,JMPNGOUSSHDZDZ-UHFFFAOYSA-N
rxn:5:194936:223416:228922,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1c(OC)ccnc1F,QGWRHKUPFUYRCA-UHFFFAOYSA-N
rxn:5:195638:228711:229255,Cc1cnc(C#N)c(-c2cc(C)c([N+](=O)[O-])c(-c3ccncc3F)c2)c1,KAMVGANOLLIXJK-UHFFFAOYSA-N
rxn:5:194936:223370:229125,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cncc(C)c1F,OAQDEDGXYHDQQH-UHFFFAOYSA-N
rxn:5:194936:223416:229086,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1ccc(C(C)=O)s1,BHCUOTTWPXYVIJ-UHFFFAOYSA-N
rxn:5:194936:223469:228139,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cc(C#N)cc(OC)c1,IOJFMBRDYINPTH-UHFFFAOYSA-N
rxn:5:194936:229331:228243,C#Cc1ncc(-c2cccs2)cc1-c1cccc(C(C)=O)c1F,KKXRFYPTUKATLT-UHFFFAOYSA-N
rxn:5:194936:223321:229255,C#Cc1ncc(-c2ccc(C)c3[nH]ncc23)cc1-c1ccncc1F,LVQGZYSFHOZYCA-UHFFFAOYSA-N
rxn:5:180883:228888:227100,C#Cc1cccc(-c2cc(C#N)ncc2F)c1-c1c(C)cc(C2CC2)cc1F,DNWNVCWZOWUGIV-UHFFFAOYSA-N
rxn:5:180883:229063:228625,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(CC)cc1F,XNIZQUULRXEWTF-UHFFFAOYSA-N
rxn:5:194936:228711:229314,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1scnc1C,MVGYHDWMAAUGTB-UHFFFAOYSA-N
rxn:5:194936:228654:228375,C#Cc1ncc(-c2ccn3nccc3c2)cc1-c1c(F)ccc(C#N)c1F,IWLNCWWIGSBDBQ-UHFFFAOYSA-N
rxn:5:194936:223468:223426,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(/C=N/O)c1,IDBPMSFOQYNHPT-ODCIPOBUSA-N
rxn:5:194936:223404:229106,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)cnc1F,WUSXEPYRCNRUGM-UHFFFAOYSA-N
rxn:5:194936:223462:227795,C#Cc1ncc(-c2cc(C)[nH]n2)cc1-c1ccc(F)c([N+](=O)[O-])c1F,GKZBVBJPRSBTDD-UHFFFAOYSA-N
rxn:5:180883:229255:228646,C#Cc1cccc(-c2ccncc2F)c1-c1cc(C)c(C)c(F)c1,NHXLISULCGUWAI-UHFFFAOYSA-N
rxn:5:191236:229063:228009,N#CSc1cccc(-c2ccncc2C#N)c1-c1ccc(C2CC2)c(F)c1,CIWBYILJABCCFD-UHFFFAOYSA-N
rxn:5:194936:223468:227715,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)cc(OC(F)F)c1,BRUSHSNOZOKDFC-UHFFFAOYSA-N
rxn:5:194936:223207:229177,C#Cc1ncc(-c2ccc3[nH]nc(CC)c3c2)cc1-c1c(F)cncc1F,ULMXDJRXQGEHQK-UHFFFAOYSA-N
rxn:5:194936:223464:228587,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(C)cc(C#N)c1,KAHKFDSNGAYVHX-UHFFFAOYSA-N
rxn:5:194936:223468:228323,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(OCC)c1F,VMXQGVDVPXSXSF-UHFFFAOYSA-N
rxn:5:194936:223468:228684,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccnc1OCC,JOUDTMIQZUSWDF-UHFFFAOYSA-N
rxn:5:194936:223468:228459,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cnc(OC)nc1SC,CGAGGHLKFGTWDP-UHFFFAOYSA-N
rxn:5:180883:229063:227999,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(C(C)C)cc1F,AVHWQSBYMRDYDD-UHFFFAOYSA-N
rxn:5:194936:229313:228475,C#Cc1ncc(-c2cc(C)ns2)cc1-c1cccc([N+](=O)[O-])c1F,BEJWTDAUBNZEMS-UHFFFAOYSA-N
rxn:5:180883:227201:228419,C#Cc1cccc(-c2ccnc3ccc(F)cc23)c1-c1cc(F)c(SC)cc1F,GMDWQIDZLAAWNH-UHFFFAOYSA-N
rxn:5:194947:228046:229237,CSc1cc(-c2c(C#N)cccc2-c2ccnc3c2ccn3C)cs1,IBKBQVVRCMFMKQ-UHFFFAOYSA-N
rxn:5:194936:223466:228343,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(C)c(C(=O)OC)s1,NGQIRBOHULCEBJ-UHFFFAOYSA-N
rxn:5:180878:228430:228033,C#Cc1cccc(-c2ccc3ncn(C)c3c2)c1-c1c(F)cc(SC)cc1F,AWXBWOZUFRHWMT-UHFFFAOYSA-N
rxn:5:194936:223468:228996,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(CC)c1,HMDULMAIDKOMEB-UHFFFAOYSA-N
rxn:5:180883:228319:228532,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc2sccc2c1,XHAKELHNVLUZKP-UHFFFAOYSA-N
rxn:5:194947:229177:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2c(F)cncc2F)c(F)c1,KOCYOFQJZSQUMP-UHFFFAOYSA-N
rxn:5:194947:226849:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2ccnc(OC)c2C(F)(F)F)c(F)c1,LMBVUSFTPUAGMI-UHFFFAOYSA-N
rxn:5:194936:229312:228923,C#Cc1ncc(-c2conc2C)cc1-c1c(SC)ccnc1F,ORSNKZLDJMDLJE-UHFFFAOYSA-N
rxn:5:180883:229255:227100,C#Cc1cccc(-c2ccncc2F)c1-c1c(C)cc(C2CC2)cc1F,HTBQUAQQCOYYGF-UHFFFAOYSA-N
rxn:5:194936:223468:227343,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(C(=O)OC)c1,SLPBZVPMHICDSW-UHFFFAOYSA-N
rxn:5:194936:223468:226372,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2ccccn2)c1,SLQAKMMAXKBMRH-UHFFFAOYSA-N
rxn:5:194936:223468:228514,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C2CC2)c1,HWUMVAIDFGKYLG-UHFFFAOYSA-N
rxn:5:194936:223468:227770,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cnc(OC)c([N+](=O)[O-])c1,ZJIZTBYAYWHIJT-UHFFFAOYSA-N
rxn:5:194936:223468:228483,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc([N+](=O)[O-])cc1F,DIVAJJRAUPLMHR-UHFFFAOYSA-N
rxn:5:194936:223404:225668,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2cc(F)ccn2)c1,KFWLZOAAATXHBN-UHFFFAOYSA-N
rxn:5:194936:223468:228987,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(C)c1,NYKXXKDLXHEDFK-UHFFFAOYSA-N
rxn:5:194936:223468:226390,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2cncnc2)c1,VNEKDMVZKXTUGE-UHFFFAOYSA-N
rxn:5:194936:223404:227130,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc(-c2ccoc2)cc1,OXSITRAHZAUXDQ-UHFFFAOYSA-N
rxn:5:194936:223404:227427,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccnc1-c1ccoc1,JHADXZYUSWZYCZ-UHFFFAOYSA-N
rxn:5:194936:223468:228391,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C(F)(F)F)c1,IFZYZOHLCXZEKL-UHFFFAOYSA-N
rxn:5:194936:223404:226170,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc(-c2ccccn2)c1,YWDMZKSYSUEAEK-UHFFFAOYSA-N
rxn:5:194936:223468:226170,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2ccccn2)c1,VHGQRNSUPAJLFS-UHFFFAOYSA-N
rxn:5:194936:223468:225668,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2cc(F)ccn2)c1,SAJZKEJURCPKPM-UHFFFAOYSA-N
rxn:5:194936:223404:228995,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(CC)c1,MJQKMKAJUOFKQG-UHFFFAOYSA-N
rxn:5:194936:223468:229024,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cnc(C)c(C)c1,YIZVKDRJEUVVOP-UHFFFAOYSA-N
rxn:5:194936:223468:223172,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc2cc([N+](=O)[O-])ccc2[nH]1,LRQZUQNILOQYDX-UHFFFAOYSA-N
rxn:5:194936:223404:225478,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cncc(-c2ccc(C)cc2)c1,JAMPDQXNXQVZFP-UHFFFAOYSA-N
rxn:5:194936:223468:227837,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(C)cc(C2CC2)c1,VQWODTPYQGRACF-UHFFFAOYSA-N
rxn:5:194936:223468:227687,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(OC)cc1[N+](=O)[O-],JLZFABSBGOJAKL-UHFFFAOYSA-N
rxn:5:194936:229339:227669,C#Cc1ncc(-c2nccs2)cc1-c1cc(C)c(F)c(OC)c1F,BXAOADWHMZKKLI-UHFFFAOYSA-N
rxn:5:194936:228671:228992,C#Cc1ncc(-c2cccc3oncc23)cc1-c1cccc(C#N)c1,NFMHTAKBBKSCNR-UHFFFAOYSA-N
rxn:5:194947:227667:228009,CC(=O)c1ccc(F)c(-c2cccc(C#N)c2-c2ccc(C3CC3)c(F)c2)c1F,SCWUVXGCHZCXQZ-UHFFFAOYSA-N
rxn:5:194936:229342:228132,C#Cc1ncc(-c2cnsc2)cc1-c1cccc(CC#N)c1F,PQBBYVIMWALYIN-UHFFFAOYSA-N
rxn:5:194947:228650:228009,N#Cc1cccc(-c2ccc3nccn3c2)c1-c1ccc(C2CC2)c(F)c1,XLGZNSYPJJFSOH-UHFFFAOYSA-N
rxn:5:194936:229270:228577,C#Cc1ncc(-c2cnc(C#N)s2)cc1-c1cncc(C#CC)c1,UEGZAYZBFWNDGA-UHFFFAOYSA-N
rxn:5:194936:229230:227780,C#Cc1ncc(-c2cc(C#N)cs2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZEXPGNFTDOTUIW-UHFFFAOYSA-N
rxn:5:194947:229209:228279,CCc1cc(F)c(-c2c(C#N)cccc2-c2ccncc2C)c(F)c1,HUXIPTXSYUGOPU-UHFFFAOYSA-N
rxn:5:194936:223464:228527,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc2c1OCC2,KMWUWEKEEPDXLX-UHFFFAOYSA-N
rxn:5:194947:228920:227100,CSc1nccc(-c2cccc(C#N)c2-c2c(C)cc(C3CC3)cc2F)c1F,ZEGPPNGOVHWPMP-UHFFFAOYSA-N
rxn:5:194936:223468:225681,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(-c2ccccc2F)c1,DSSIQUSJKAASGU-UHFFFAOYSA-N
rxn:5:180878:229011:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)s1,QQPDIKUYYXHWJY-UHFFFAOYSA-N
rxn:5:194936:226383:229177,C#Cc1ncc(-c2cccc(-c3cnn(C)c3)c2)cc1-c1c(F)cncc1F,GLSJRXFYGRNAHS-UHFFFAOYSA-N
rxn:5:180878:229008:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(CF)cc1,IYXVNWWNSRLIKP-UHFFFAOYSA-N
rxn:5:176998:228319:228419,COc1nccc(-c2cccc(OCC3CC3)c2-c2cc(F)c(SC)cc2F)c1OC,WBXXBZYZHVXBRA-UHFFFAOYSA-N
rxn:5:194936:223464:223105,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cc(S(=O)(=O)NC)c(C)cc1F,OCDANWLGMYFDHA-UHFFFAOYSA-N
rxn:5:194936:223341:227403,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(N2CCCCC2)s1,LTZLZPXFSKWREP-UHFFFAOYSA-N
rxn:5:194949:229009:228046,Cn1ccc2c(-c3cccc(C#N)c3-c3cc(C4CC4)cs3)ccnc21,WIGBEXBHLZMMDA-UHFFFAOYSA-N
rxn:5:194936:229331:228218,C#Cc1ncc(-c2cccs2)cc1-c1cc(C2CC2)ncc1F,JTFJBLPDHMEWBK-UHFFFAOYSA-N
rxn:5:178712:228711:229336,C#CCc1ccc(-c2cc(C)cnc2C#N)cc1-c1cncs1,MBWDVORLWUMOLV-UHFFFAOYSA-N
rxn:5:180883:229283:226881,C#Cc1cccc(-c2ccncc2)c1-c1c(F)c(F)c(OC)c(F)c1F,APLDBZCLZFXFIC-UHFFFAOYSA-N
rxn:5:180878:228732:227034,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cccc(C#N)c1F,LBLSPJBUTYIXJS-UHFFFAOYSA-N
rxn:5:194947:229063:227999,CC(C)c1ccc(-c2c(C#N)cccc2-c2ccncc2C#N)c(F)c1,WTLVCJJAKVVGMZ-UHFFFAOYSA-N
rxn:5:191236:228319:228612,COc1cccc(-c2c(SC#N)cccc2-c2ccnc(OC)c2OC)c1C,OBRKYKUDSKGVTG-UHFFFAOYSA-N
rxn:5:182843:229202:227780,CCc1ccc(-c2cc3c(c(-c4c(F)ccc([N+](=O)[O-])c4F)c2)CCC3=O)s1,GILKJHFERDKUTG-UHFFFAOYSA-N
rxn:5:182507:227988:227034,Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cccc(C2CC2)c1F,FEXMDZFJAAWLNV-UHFFFAOYSA-N
rxn:5:194936:229330:228343,C#Cc1ncc(-c2ccsc2)cc1-c1cc(C)c(C(=O)OC)s1,WQSMGOINYGAVFM-UHFFFAOYSA-N
rxn:5:182506:227034:229042,Cc1cccc(-c2c(C)cccc2-c2c(C#N)cccc2C2CC2)c1F,XVILDQRJLSGNIQ-UHFFFAOYSA-N
rxn:5:194936:228932:229177,C#Cc1ncc(-c2cc(F)nc(OC)c2)cc1-c1c(F)cncc1F,VDZXDJHGHODSEX-UHFFFAOYSA-N
rxn:5:194936:223460:228259,C#Cc1ncc(-c2c[nH]c(C)n2)cc1-c1cc(C)cc(OC)c1F,DIEJIFIDLMMGMI-UHFFFAOYSA-N
rxn:5:180883:227034:228833,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1c(F)ccc(C)c1F,GQIVIUSQAQVWHI-UHFFFAOYSA-N
rxn:5:180883:229100:228792,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1ccc(SC)c(F)c1,SBKKNBCEVHZYCP-UHFFFAOYSA-N
rxn:5:194936:229341:227283,C#Cc1ncc(-c2ccon2)cc1-c1cc(C#N)nc(C2CC2)c1,WSRZVCRPFJOPTI-UHFFFAOYSA-N
rxn:5:180883:223446:226881,C#Cc1cccc(-c2ccnc(C)c2)c1-c1c(F)c(F)c(OC)c(F)c1F,FANJDGRWHDWODH-UHFFFAOYSA-N
rxn:5:194936:228659:228375,C#Cc1ncc(-c2ccc3cncn3c2)cc1-c1c(F)ccc(C#N)c1F,PUVCNRZSHPPHAI-UHFFFAOYSA-N
rxn:5:181072:228319:227980,COc1nccc(-c2cccc(SC)c2-c2ccc(C3CC3)cc2F)c1OC,VIJJATFPGHYMCO-UHFFFAOYSA-N
rxn:5:180878:227100:229100,C#Cc1cccc(-c2ccnc(C)c2F)c1-c1c(C)cc(C2CC2)cc1F,LAFPESGTANSADD-UHFFFAOYSA-N
rxn:5:180878:228511:229063,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(C2CC2)cc1,KGMHUQZGGSZBAZ-UHFFFAOYSA-N
rxn:5:194936:223397:223189,C#Cc1ncc(-c2ccc3c(c2)CCN3)cc1-c1ccc(NS(C)(=O)=O)cc1F,KVKVPNZXYJABCQ-UHFFFAOYSA-N
rxn:5:194936:223464:228243,C#Cc1ncc(-c2cc[nH]c2)cc1-c1cccc(C(C)=O)c1F,RTJFLQWIINRCRA-UHFFFAOYSA-N
rxn:5:195436:228711:229336,CC(=O)c1cc(-c2cc(C)cnc2C#N)cc(-c2cncs2)n1,CYAWVWGCEWSJCM-UHFFFAOYSA-N
rxn:5:176571:228711:229336,COC(=O)Cc1cc(-c2cncs2)cc(-c2cc(C)cnc2C#N)c1,UMBWBSHNTWRJAF-UHFFFAOYSA-N
rxn:5:195435:228711:229336,CC(=O)c1cc(-c2cncs2)cc(-c2cc(C)cnc2C#N)n1,UJBSIPVQHPASTF-UHFFFAOYSA-N
rxn:5:181076:228711:229336,CSc1cc(-c2cncs2)cc(-c2cc(C)cnc2C#N)c1,HIRXJBPINLEUTM-UHFFFAOYSA-N
rxn:5:188632:228711:229338,COC(=O)c1nc(OC)c(-c2cc(C)cnc2C#N)cc1-c1ccns1,UVJQIYGVARHOFU-UHFFFAOYSA-N
rxn:5:181065:228711:229338,COc1ccc(-c2cc(C)cnc2C#N)cc1-c1ccns1,VQPUJUACCVLFTG-UHFFFAOYSA-N
rxn:5:181284:228711:229336,CCc1cc(-c2cncs2)cc(-c2cc(C)cnc2C#N)c1,QWZGGBVULRNAKX-UHFFFAOYSA-N
rxn:5:181068:228319:228792,COc1cccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)c(F)c1,YIBJQTUXJSJPGB-UHFFFAOYSA-N
rxn:5:176571:228711:229338,COC(=O)Cc1cc(-c2ccns2)cc(-c2cc(C)cnc2C#N)c1,OTJMPXIQVXPQIN-UHFFFAOYSA-N
rxn:5:188515:228319:228792,CCCOc1nccc(-c2ccnc(OC)c2OC)c1-c1ccc(SC)c(F)c1,RHCJUEGCABLXOE-UHFFFAOYSA-N
rxn:5:191514:228711:229338,COC(=O)c1nc(-c2cc(C)cnc2C#N)ccc1-c1ccns1,SYKPARJWBIPQHG-UHFFFAOYSA-N
rxn:5:191503:228711:229338,COC(=O)c1cc(-c2cc(C)cnc2C#N)cc(-c2ccns2)n1,WIIVYSCCIFXBOF-UHFFFAOYSA-N
rxn:5:181070:228711:229338,COc1cc(-c2ccns2)cc(-c2cc(C)cnc2C#N)c1,KCVPZLWEZDYNMO-UHFFFAOYSA-N
rxn:5:180878:226881:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)c(F)c(OC)c(F)c1F,AUHKFTSMNIYDRU-UHFFFAOYSA-N
rxn:5:194936:223341:227657,C#Cc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc(N2CCOCC2)s1,NYONDNNYKNIPJF-UHFFFAOYSA-N
rxn:5:181285:227574:228009,CCc1cccc(-c2ccc(F)c(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,AYZARMXOROHAPC-UHFFFAOYSA-N
rxn:5:179408:228711:229336,COC(=O)c1cc(-c2cc(C)cnc2C#N)cc(-c2cncs2)c1C,VZFJUMPRAFJABE-UHFFFAOYSA-N
rxn:5:194936:223413:227393,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1ncc(-c2ccccc2)s1,RQYTUGBWIJGQRD-UHFFFAOYSA-N
rxn:5:191236:228046:229234,CSc1ccc(-c2c(SC#N)cccc2-c2ccnc3c2ccn3C)s1,PGYXWAQMZAUYPU-UHFFFAOYSA-N
rxn:5:194936:223466:226838,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cnc(C#N)c(C(F)(F)F)c1,FVOLWQLHOUZCHQ-UHFFFAOYSA-N
rxn:3:59937:31649:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)cc1SC,RQOLQZSLARMPPR-UHFFFAOYSA-N
rxn:3:54545:38763:81565,Cc1cc(C2C(CCn3cc(-c4scnc4C)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,CEJSCXCLYREFRG-UHFFFAOYSA-N
rxn:3:54428:39010:67547,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,UNQMXVPSLUWRRV-UHFFFAOYSA-N
rxn:3:59937:7692:114205,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc7c(s6)CCOC7)CC45)nn3)ncnc2s1,SLPNBIKBKUCJMB-UHFFFAOYSA-N
rxn:3:54545:8721:93764,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,MQUXSVRIQWBLJV-UHFFFAOYSA-N
rxn:3:54545:38610:121407,Cc1nc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)s1,GDKSSNTWKQJESX-UHFFFAOYSA-N
rxn:3:59937:7692:160657,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc7c(c6)Cc6ccccc6CC7)CC45)nn3)ncnc2s1,NFOAHWWSHIRIJE-UHFFFAOYSA-N
rxn:3:54200:38195:81565,Cc1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)c1,HRIRLRGFTDDHDR-UHFFFAOYSA-N
rxn:3:54428:39010:93764,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,JNEWAIFLNUSANL-UHFFFAOYSA-N
rxn:3:59937:30489:87956,Cn1ncc(-c2cn(C3CCC4(C(=O)Nc5ccc(C6CC6)c(C6CC6)c5)CC34)nn2)c1C1CC1,ZGQXFENZZPYGPK-UHFFFAOYSA-N
rxn:3:54615:7694:116691,Cc1cnc(C)c(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC5(C)CC5(C)C)c(C)c4)C3(F)F)nn2)n1,LOEYBTJHOSKAIC-UHFFFAOYSA-N
rxn:3:59969:7692:138803,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C)c(C(C)C)c6)C[C@@H]45)nn3)ncnc2s1,LAIJDHYBGXJITL-HXAGEGRHSA-N
rxn:3:59937:31346:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1CC,IQZUNEMVTROQTL-UHFFFAOYSA-N
rxn:3:52743:39010:67547,Cc1cncc(-c2cn(CCC3CC3c3ccc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)n1,GSTQVALJXVHKHH-UHFFFAOYSA-N
rxn:3:59937:411:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5C)nn4)C2C3)cc1C(C)C,JUBJBSGGOPJMGP-UHFFFAOYSA-N
rxn:3:52876:31649:67547,Cc1cc(C2CC2CCn2cc(-c3cccn4cncc34)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,IMGOCYKIFZMERN-UHFFFAOYSA-N
rxn:3:54545:32201:117532,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1CCSC1(C)C,YEMHQQDGDQTEBD-UHFFFAOYSA-N
rxn:3:59937:32379:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)ccc1C,LRZMCXQKFMSJDR-UHFFFAOYSA-N
rxn:3:59937:32262:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc(N(C)CC#N)cc5)nn4)C2C3)ccc1C,OIRMWPFEPKFDNB-UHFFFAOYSA-N
rxn:3:59937:39443:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccns5)nn4)C2C3)ccc1C,YCGOMGFEHBJLFS-UHFFFAOYSA-N
rxn:3:52876:6149:86939,CCc1c(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)nn2)cnn1C,XFHOSXJWUIOYTM-UHFFFAOYSA-N
rxn:3:59937:29051:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnc6c(c5)CCCN6C)nn4)C2C3)ccc1C,LWGJQMALGZJVQF-UHFFFAOYSA-N
rxn:3:54545:6387:103495,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC(OC(C)C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,MYMWAHCETURLTH-UHFFFAOYSA-N
rxn:3:54545:6387:74679,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCCCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,YZNJHECRUUUFFA-UHFFFAOYSA-N
rxn:3:59937:17601:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(C6CC6)n(C)n5)nn4)C2C3)ccc1C,SSLFPHOZMJZJPJ-UHFFFAOYSA-N
rxn:3:54545:6387:101659,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)F)c(C)c4)C3(F)F)nn2)n1,UFFAKWLCOKIBJK-UHFFFAOYSA-N
rxn:3:54545:38328:140179,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,AMJIVIBYRHDZQG-UHFFFAOYSA-N
rxn:3:54545:38328:86939,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,DARPEPLBWJJHDN-UHFFFAOYSA-N
rxn:3:54545:6373:140179,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n2ncnc2n1,SRWIGQVFWSPFKD-UHFFFAOYSA-N
rxn:3:54545:465:67547,Cc1ccnc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,VQEQTAJDJTUQCN-UHFFFAOYSA-N
rxn:3:54545:360:86939,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4C(F)(F)F)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,QMTIAKIBKIKDGZ-UHFFFAOYSA-N
rxn:3:54545:3864:86939,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,ITHPVADZMHJLAX-UHFFFAOYSA-N
rxn:3:54545:411:86939,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)C2(F)F)nn1,LYFVFOHXYMTSSY-UHFFFAOYSA-N
rxn:3:54545:7399:88275,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NC1CC2(CC2)C1,SOIKHYVMBVZNBX-UHFFFAOYSA-N
rxn:3:54545:6383:140179,Cc1cc(C2C(CCn3cc(-c4cc(N(C)C)ncn4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,IGXSIXXBOAZUTQ-UHFFFAOYSA-N
rxn:3:54545:38977:140179,Cc1cc(C2C(CCn3cc(-c4cccc5ccncc45)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,BTYGQWZPNBIKCY-UHFFFAOYSA-N
rxn:3:54545:442:140179,Cc1cc(C2C(CCn3cc(-c4ccnc5ccc(F)cc45)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,MIRCNYADXXBULT-UHFFFAOYSA-N
rxn:3:54545:1305:67726,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC(F)(F)C5CC5)c(C)c4)C3(F)F)nn2)sn1,ZUIAPLHTHYEUEZ-UHFFFAOYSA-N
rxn:3:54545:38195:86939,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)c1,GHBXIZWRCYDZTB-UHFFFAOYSA-N
rxn:3:54545:16841:140179,Cc1cc(C2C(CCn3cc(-c4cnn(C5CC5)c4C4CC4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,RGUNZSBJLVFMJT-UHFFFAOYSA-N
rxn:3:54545:360:140179,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4C(F)(F)F)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,IENXRWBKWWQIJB-UHFFFAOYSA-N
rxn:3:54545:6124:77354,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4C4CCCC4)nn3)C2(F)F)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,CAFPYIDOIHMYIS-NBRGDXIDSA-N
rxn:3:54545:6364:140179,Cc1cc(C2C(CCn3cc(-c4ncnc5ccccc45)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,FXNASCGHSVECMW-UHFFFAOYSA-N
rxn:3:61930:32201:94056,CSCC[C@H](C(=O)NC1(CC2CC2)CC1)n1cc(-c2cncc(C(C)C)c2)nn1,PVVYAONLHHAMNU-HXUWFJFHSA-N
rxn:3:61918:1305:108892,CSCC[C@@H](C(=O)NC1(C(C)(C)C)CCC1)n1cc(-c2cc(C)ns2)nn1,SJXZGIJGTYHVRC-HNNXBMFYSA-N
rxn:3:54545:1079:140179,Cc1cnccc1-c1cn(CCC2C(c3cnc(C(=O)NCC(C)C(C)(C)C)c(C)c3)C2(F)F)nn1,LWDHSCNUZHAZDG-UHFFFAOYSA-N
rxn:3:59937:31491:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(F)c5C)nn4)C2C3)ccc1C,VSUNXNLKOHOUEI-UHFFFAOYSA-N
rxn:3:54545:39443:122364,Cc1cc(C2C(CCn3cc(-c4ccns4)nn3)C2(F)F)cnc1C(=O)NC12CCC(C)(C1)C2(C)C,XMUYVXWTJUKGDQ-UHFFFAOYSA-N
rxn:3:54428:38328:67547,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)ccc1C(=O)NCC(C)(C)C(C)(C)C,ASLKUOGPXZUWAZ-UHFFFAOYSA-N
rxn:3:54545:6387:69875,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)n1,BQSOLLYTCKIJFW-UHFFFAOYSA-N
rxn:3:59937:7697:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c(C)csc56)nn4)C2C3)ccc1C,LSURNURKOBJLRK-UHFFFAOYSA-N
rxn:3:54545:6387:86223,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCCCC5(C)C)c(C)c4)C3(F)F)nn2)n1,JSFWRVMMLJVWPM-UHFFFAOYSA-N
rxn:3:59937:39395:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncs5)nn4)C2C3)ccc1C,CVYLBIJDLRDFDO-UHFFFAOYSA-N
rxn:3:59937:1371:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cn(C)c6ccccc56)nn4)C2C3)ccc1C,IDVJODYKPLJVGJ-UHFFFAOYSA-N
rxn:3:59937:6137:103193,CCn1ncc(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(SC)c5)CC34)nn2)c1C1CC1,FRBCAWWXDQQBKM-UHFFFAOYSA-N
rxn:3:59937:1305:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(C)ns5)nn4)C2C3)ccc1C,SVJCNIACXSAOMO-UHFFFAOYSA-N
rxn:3:59937:2625:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc6c(ccn6C)c5)nn4)C2C3)ccc1C,NCUIKELLKXWDDD-UHFFFAOYSA-N
rxn:3:59937:6440:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc(-c6cncn6C)cc5)nn4)C2C3)ccc1C,VFLOWGJRMMCENR-UHFFFAOYSA-N
rxn:3:54545:32254:77354,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,RDYMUPYIDDPTHI-VCUAKTQDSA-N
rxn:3:59937:179:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(C)cnc5F)nn4)C2C3)ccc1C,ILCAKVNQQNUBNL-UHFFFAOYSA-N
rxn:3:59937:38579:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc(N(C)C)cc5)nn4)C2C3)ccc1C,BIEGTZLTOMGALU-UHFFFAOYSA-N
rxn:3:54545:6387:135035,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,OJMRAFGERBSSCC-UHFFFAOYSA-N
rxn:3:59937:32592:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccnc(N(C)C)c5)nn4)C2C3)ccc1C,PDRVJLHXARQEHY-UHFFFAOYSA-N
rxn:3:54545:6387:108734,CCC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5nc(C)ns5)nn4)C3(F)F)cc2C)CCC(C)(C)CC1,QMWVBEWEHFJZBZ-UHFFFAOYSA-N
rxn:3:54545:6387:121162,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC[C@]5(C)CC[C@H](C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,HYYRRUGFLYPQGY-LLBHNFDNSA-N
rxn:3:54545:6387:117576,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC(C)(C)C5F)c(C)c4)C3(F)F)nn2)n1,JDYNAGHZQYQMQR-UHFFFAOYSA-N
rxn:3:54545:32082:81565,Cc1cc(C2C(CCn3cc(-c4cnn(C)n4)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,ZFZRLGFWKXQVIL-UHFFFAOYSA-N
rxn:3:54545:38306:102751,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C,ZIRLZHAYBDMBAU-UHFFFAOYSA-N
rxn:3:59937:7401:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1CC,QRUKPLJDDUGSCM-UHFFFAOYSA-N
rxn:3:59937:31346:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1C1CC1,HLJKWHPCILINBW-UHFFFAOYSA-N
rxn:3:59937:30489:131631,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1C(C)C,ZMDVTPVFXZNZMS-UHFFFAOYSA-N
rxn:3:59937:7692:111877,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc(C7CC7)cs6)CC45)nn3)ncnc2s1,YQPKZFNBIDTCLF-UHFFFAOYSA-N
rxn:3:59937:6377:87956,Cc1ncnc(-c2cn(C3CCC4(C(=O)Nc5ccc(C6CC6)c(C6CC6)c5)CC34)nn2)c1C,FJJWKJCGDRYZCU-UHFFFAOYSA-N
rxn:3:54545:8721:121407,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,AVQYSZAMDQIRQL-UHFFFAOYSA-N
rxn:3:54200:7694:67547,Cc1cnc(C)c(-c2cn(CCC3C(c4ccnc(C(=O)NCC(C)(C)C(C)(C)C)c4)C3(F)F)nn2)n1,SKPBXXDSTQVCSV-UHFFFAOYSA-N
rxn:3:59937:31649:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)cc1C(C)C,KRVJFOPPJFUIHV-UHFFFAOYSA-N
rxn:3:54428:39010:111362,CCC(CNC(=O)c1ccc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C)C(C)(C)C,IVKUBXUMFLBEER-UHFFFAOYSA-N
rxn:3:52959:3864:67547,Cc1cc(C2CC2CCn2cc(-c3cnccc3F)nn2)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,YXFWXRJTZWTFNY-UHFFFAOYSA-N
rxn:3:54545:1306:84799,CCC(C)(C)CCNC(=O)c1ncc(C2C(CCn3cc(-c4c(C)ccnc4C)nn3)C2(F)F)cc1C,LKKOBFCJYHFICG-UHFFFAOYSA-N
rxn:3:54545:39005:77354,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,GEQDVESTFSSYTH-BKVYSMKUSA-N
rxn:3:54545:413:84799,CCC(C)(C)CCNC(=O)c1ncc(C2C(CCn3cc(-c4cncc(C)c4C)nn3)C2(F)F)cc1C,RJAQCCHMCCRVRH-UHFFFAOYSA-N
rxn:3:52743:32379:67547,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)ccc1C(=O)NCC(C)(C)C(C)(C)C,DOXDMNNNPIKWTJ-UHFFFAOYSA-N
rxn:3:59937:7692:95017,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(C7CC7)s6)CC45)nn3)ncnc2s1,MEPQJOBMNDFOAH-UHFFFAOYSA-N
rxn:3:52876:39443:67547,Cc1cc(C2CC2CCn2cc(-c3ccns3)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,LNHOQMGSECQERK-UHFFFAOYSA-N
rxn:3:59937:14045:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)ccc1C,FBCHHGLYNLVKJR-UHFFFAOYSA-N
rxn:3:59937:31649:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)ccc1C,NKDBOMMGGUHRAM-UHFFFAOYSA-N
rxn:3:59937:27942:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnccc5N(C)C)nn4)C2C3)ccc1C,RYJFUFSDFISQED-UHFFFAOYSA-N
rxn:3:54545:6387:71719,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5C(C)(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,VOQYCRNRVSXJKS-UHFFFAOYSA-N
rxn:3:59937:31939:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(N(C)C)ccn5)nn4)C2C3)ccc1C,VMSXUOCFUVVUIN-UHFFFAOYSA-N
rxn:3:59937:37896:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc(N(C)C)cn5)nn4)C2C3)ccc1C,RGGVWNCIYYZUHI-UHFFFAOYSA-N
rxn:3:59937:6377:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc(C)c5C)nn4)C2C3)ccc1C,BDGHOXKJKFPVNQ-UHFFFAOYSA-N
rxn:3:52876:360:86939,Cc1cc(C2CC2CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,BGMAXUVWBOQKEJ-UHFFFAOYSA-N
rxn:3:59937:38534:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5c6c(nn5C)CCCC6)nn4)C2C3)ccc1C,FHUZMVGXKDDRQW-UHFFFAOYSA-N
rxn:3:59937:7147:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc6c5cnn6C(C)(C)C)nn4)C2C3)ccc1C,OPXNPLVZRBYWKN-UHFFFAOYSA-N
rxn:3:59937:23903:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(C)cc(C(F)F)c5)nn4)C2C3)ccc1C,XMXDKCXUJLTFEP-UHFFFAOYSA-N
rxn:3:59937:6148:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C(C)C)nn4)C2C3)ccc1C,FQWHUEZXGALUBW-UHFFFAOYSA-N
rxn:3:59937:6387:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5nc(C)ns5)nn4)C2C3)ccc1C,RNBIRAOIAVUCTB-UHFFFAOYSA-N
rxn:3:54545:6387:92507,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C(C)C)C(C)C)c(C)c4)C3(F)F)nn2)n1,WZQWTDDYCZERKC-UHFFFAOYSA-N
rxn:3:59937:1251:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc(N(C)C)nc5)nn4)C2C3)ccc1C,JSFUVQRSFHVZIF-UHFFFAOYSA-N
rxn:3:59937:32025:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)ccc1C,ICCFZUGBZIXITQ-UHFFFAOYSA-N
rxn:3:54545:6387:131269,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CCC(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,HYYRRUGFLYPQGY-UHFFFAOYSA-N
rxn:3:54545:6387:118286,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5C6(CCC6)C56CCC6)c(C)c4)C3(F)F)nn2)n1,VEQVZOFDWLWPCV-UHFFFAOYSA-N
rxn:3:59937:6146:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC(C)C)nn4)C2C3)ccc1C,DUUQJRDKEGJPKZ-UHFFFAOYSA-N
rxn:3:59937:3197:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc6ccn(C)c6c5)nn4)C2C3)ccc1C,PUMSCUPISUWPOH-UHFFFAOYSA-N
rxn:3:59937:39780:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)ncn5)nn4)C2C3)cc1C(C)C,DFNSAPFLWIHVHR-UHFFFAOYSA-N
rxn:3:54545:39010:81540,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5[C@@H](C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,VYLXUEYPYCDOPB-BAFOEWFHSA-N
rxn:3:54545:32254:117532,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1CCSC1(C)C,VFJGCXURZSTQDR-UHFFFAOYSA-N
rxn:3:54200:39010:131269,Cc1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NCC5(C)CCC(C)C5(C)C)c4)C3(F)F)nn2)n1,HWLUICMALABGEP-UHFFFAOYSA-N
rxn:3:54545:38610:93764,Cc1nc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)s1,DXFXRDSSPDZEFH-UHFFFAOYSA-N
rxn:3:52876:32201:117532,Cc1cc(C2CC2CCn2cc(-c3cncc(C(C)C)c3)nn2)cnc1C(=O)NCC1CCSC1(C)C,VHXPCVGIVJXIHQ-UHFFFAOYSA-N
rxn:3:52876:1305:69618,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(C)C(F)C(C)(C)C)c(C)c3)nn2)sn1,NSNXCOOJJBGZKR-UHFFFAOYSA-N
rxn:3:59937:411:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5C)nn4)C2C3)cc1CC,ABKXBGUYGNGDEC-UHFFFAOYSA-N
rxn:3:59969:7692:103643,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(CC)c(C)c6)C[C@@H]45)nn3)ncnc2s1,XCJURCVDSVUBED-HWHXTQLESA-N
rxn:3:54615:7694:102751,Cc1cnc(C)c(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(F)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,YHHMIHRHAGANHI-UHFFFAOYSA-N
rxn:3:54545:39443:110509,Cc1cc(C2C(CCn3cc(-c4ccns4)nn3)C2(F)F)cnc1C(=O)N[C@H]1C[C@@H](C(C)(F)F)C1(C)C,DHCBNKPXBQGGKS-IJAXVFOYSA-N
rxn:3:54200:34475:81565,Cc1nn(C)c(F)c1-c1cn(CCC2C(c3ccnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c3)C2(F)F)nn1,REFLKJCDXJQDOI-UHFFFAOYSA-N
rxn:3:52876:32025:67547,Cc1cc(C2CC2CCn2cc(-c3cccn4cnc(F)c34)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,GYQPSRTWRHQEAV-UHFFFAOYSA-N
rxn:3:54545:8721:130240,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NC1CCCC(C)(C)CC1,SZYFNWPTRCLCGK-UHFFFAOYSA-N
rxn:3:59937:31649:130810,CC1(C)CCSc2ccc(NC(=O)C34CCC(n5cc(-c6cccn7cncc67)nn5)C3C4)cc21,JKALPMANILFPFC-UHFFFAOYSA-N
rxn:3:52876:17983:93764,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,LTOJTNXBGOBSKB-UHFFFAOYSA-N
rxn:3:52876:32201:126896,Cc1cc(C2CC2CCn2cc(-c3cncc(C(C)C)c3)nn2)cnc1C(=O)NC1CCSC(C)(C)C1,MVGFLWAYDQBTIW-UHFFFAOYSA-N
rxn:3:54428:3864:81565,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)ccc1C(=O)NCC(F)C(C)(C)C(C)(C)C,VCUZOHWFNUPZCJ-UHFFFAOYSA-N
rxn:3:59937:32379:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)cc1CC,HCXITDZSSILNGY-UHFFFAOYSA-N
rxn:3:54545:37814:67656,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)SC(C)(C)C1,HYROPZPEOOMQEN-UHFFFAOYSA-N
rxn:3:54545:7694:107217,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)C(C)(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,BHKSZQHHMHJDEY-UHFFFAOYSA-N
rxn:3:54545:7660:81565,Cc1cc(C2C(CCn3cc(-c4cnccc4C#N)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,ZUEGEFGFFAQBDW-UHFFFAOYSA-N
rxn:3:52966:1306:67547,Cc1ccnc(C)c1-c1cn(CCC2CC2c2cc(F)c(C(=O)NCC(C)(C)C(C)(C)C)c(F)c2)nn1,LBTSXUSXFCLSRN-UHFFFAOYSA-N
rxn:3:59937:7692:80121,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc7c(c6)CC(F)C7)CC45)nn3)ncnc2s1,TVOTWIVNDMAEJE-UHFFFAOYSA-N
rxn:3:54545:381:67547,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4CF)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,JDCPKCDANLQYMT-UHFFFAOYSA-N
rxn:3:52876:39010:141717,CCC(C)(C)C(C)NC(=O)c1ncc(C2CC2CCn2cc(-c3cncc(C)n3)nn2)cc1C,VZCNMZKVAKUAGS-UHFFFAOYSA-N
rxn:3:54545:38195:71573,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C(C)C)c(C)c4)C3(F)F)nn2)c1,IHTCUOIXWYVMBN-UHFFFAOYSA-N
rxn:3:54545:7399:83089,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NC1C2CCCC21,XUIMHAAOHPNPIY-UHFFFAOYSA-N
rxn:3:59937:37853:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ccc(N(C)C)s5)nn4)C2C3)cc1C1CC1,YNQOQHHYJWQYNL-UHFFFAOYSA-N
rxn:3:59937:5864:83600,CN(C)c1ccnc2ccc(-c3cn(C4CCC5(C(=O)NCCC6CCSC6)CC45)nn3)cc12,BYZYUTINENQJHY-UHFFFAOYSA-N
rxn:3:54545:1305:82531,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NOCC(C)(C)C)c(C)c4)C3(F)F)nn2)sn1,UTKGTTTYFADEPP-UHFFFAOYSA-N
rxn:3:59937:23873:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc([C@@H]6CCCN6C)c5)nn4)C2C3)ccc1C,WDBHCTWOGKTGJU-DGPRLSPSSA-N
rxn:3:54545:31346:86939,Cc1cc(C2C(CCn3cc(-c4cnc5n4CCCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,LOQAROMJZXHXFT-UHFFFAOYSA-N
rxn:3:52876:38763:81565,Cc1cc(C2CC2CCn2cc(-c3scnc3C)nn2)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,XOGCHXWDJGYQTA-UHFFFAOYSA-N
rxn:3:59969:1305:103193,CSc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)ns5)nn4)[C@@H]2C3)ccc1C,FPZJYYLAERKCRS-NBQZKYEYSA-N
rxn:3:52959:7694:101659,Cc1cnc(C)c(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC(C)(F)C(C)(C)F)c(C)c3)nn2)n1,YSCUDKLKEYWPCV-UHFFFAOYSA-N
rxn:3:54545:8721:85242,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NCCC12CCC(C1)C2(C)C,JSUHKWNABUMCGZ-UHFFFAOYSA-N
rxn:3:59937:7698:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c5ccn6C)nn4)C2C3)ccc1C,NIYVZAYPOMCUJM-UHFFFAOYSA-N
rxn:3:52876:7399:67547,Cc1cc(C2CC2CCn2cc(-c3cnn4c3CCC4)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,ZIIDAVQKINQGPY-UHFFFAOYSA-N
rxn:3:52876:38534:67547,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CCCC4)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,JOOZDWKZTVDDOT-UHFFFAOYSA-N
rxn:3:54545:3864:77354,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,GFWLQERQDLSYTL-UZGQDQSDSA-N
rxn:3:59937:6383:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(N(C)C)ncn5)nn4)C2C3)ccc1C,KNQGGNCWUMMMQN-UHFFFAOYSA-N
rxn:3:59937:6362:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc(C6CCC6)ncn5)nn4)C2C3)ccc1C,RWVXVULWPNWMAT-UHFFFAOYSA-N
rxn:3:54545:6387:113817,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCCC56CCC(C)(C5)C6(C)C)c(C)c4)C3(F)F)nn2)n1,GLFSNUNMXIPXSD-UHFFFAOYSA-N
rxn:3:52876:7401:67547,Cc1cc(C2CC2CCn2cc(-c3cnn4c3CCCC4)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,IZAYKMLFGMFJDS-UHFFFAOYSA-N
rxn:3:59937:7692:79477,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc7c(c6)CCC7)CC45)nn3)ncnc2s1,QRWWJHDGGHSEHZ-UHFFFAOYSA-N
rxn:3:52876:30489:67547,Cc1cc(C2CC2CCn2cc(-c3cnn(C)c3C3CC3)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,QEJFYTWHMIPHPZ-UHFFFAOYSA-N
rxn:3:59937:14600:103193,CCn1ccc2cc(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(SC)c6)CC45)nn3)ccc21,RICNEUSFPUIJKZ-UHFFFAOYSA-N
rxn:3:52876:38306:86939,Cc1cc(C2CC2CCn2cc(-c3nccnc3F)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,IMQYHNQUKRRQJQ-UHFFFAOYSA-N
rxn:3:52876:359:67547,Cc1cc(C2CC2CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,VDUXPPZTFQJFMP-UHFFFAOYSA-N
rxn:3:52876:39780:67547,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)ncn1,LKIPZAQTHMEYSW-UHFFFAOYSA-N
rxn:3:59937:5565:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccnc6ccc(C)cc56)nn4)C2C3)ccc1C,SOJOZWQRZJESCA-UHFFFAOYSA-N
rxn:3:52876:1306:86939,Cc1cc(C2CC2CCn2cc(-c3c(C)ccnc3C)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,INDHFYSKMGXPIU-UHFFFAOYSA-N
rxn:3:54545:5439:85813,CCSC(C(C)NC(=O)c1ncc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cc1C)C(C)(C)C,LNDIZNDHVVKNJM-UHFFFAOYSA-N
rxn:3:59937:413:160657,Cc1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)c1C,VANNYGNBPGRTRC-UHFFFAOYSA-N
rxn:3:59969:7692:166472,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc7oc(=O)cc(C)c7c6)C[C@@H]45)nn3)ncnc2s1,FDFSGLSCNHPEPQ-UDJSKEQPSA-N
rxn:3:59842:22938:103193,CCc1ccnc(-c2cn([C@H]3C=CC[C@H](C(=O)Nc4ccc(C)c(SC)c4)C3)nn2)c1,KMSXOBLKDVQPGE-ICSRJNTNSA-N
rxn:3:54545:39395:83261,CCC(F)(F)C(C)(C)CNC(=O)c1ncc(C2C(CCn3cc(-c4cncs4)nn3)C2(F)F)cc1C,NJEMJFOMAYNZKZ-UHFFFAOYSA-N
rxn:3:52959:7694:71082,Cc1cnc(C)c(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC4(C)CCCC4(F)F)c(C)c3)nn2)n1,MYUBCBOYLHCNDQ-UHFFFAOYSA-N
rxn:3:54545:32201:102751,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C,CLXLDEVJMZFCSG-UHFFFAOYSA-N
rxn:3:59969:7692:99989,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sc(CC)cc56)nn4)[C@@H]2C3)cc1C1CC1,PBWJIEWJWYTSLF-ZIHSNCGMSA-N
rxn:3:59937:6149:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC)nn4)C2C3)cc1C1CC1,OPVRVDVVPSBGOU-UHFFFAOYSA-N
rxn:3:59969:7692:100526,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C)c(C7CC7)c6)C[C@@H]45)nn3)ncnc2s1,JTLXZFPRLYCNGZ-HXAGEGRHSA-N
rxn:3:54615:39010:69550,CSC(CNC(=O)c1c(C)cc(C2C(CCn3cc(-c4cncc(C)n4)nn3)C2(F)F)cc1C)C(C)(C)C,ILXQCMUILXGWJC-UHFFFAOYSA-N
rxn:3:54200:32201:86939,CC(C)c1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NCC(C)(F)C(C)(C)C)c4)C3(F)F)nn2)c1,IPODWQICKWVQQZ-UHFFFAOYSA-N
rxn:3:59969:5565:103193,CSc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ccnc6ccc(C)cc56)nn4)[C@@H]2C3)ccc1C,IRMUUHCABCAIEG-CLLDFNAGSA-N
rxn:3:52876:17983:69818,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1(C)CCCCC1(F)F,VMGULKXNSDTSOD-UHFFFAOYSA-N
rxn:3:59969:7692:102514,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(OC)c(SC)c6)C[C@@H]45)nn3)ncnc2s1,CJYPKUZFZVUDKY-GXYVPTEVSA-N
rxn:3:59937:39055:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6ccccn56)nn4)C2C3)cc1SC,PZWNYTQVVYNOFS-UHFFFAOYSA-N
rxn:3:54615:7694:68588,Cc1cnc(C)c(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC5CC(F)(F)C5(C)C)c(C)c4)C3(F)F)nn2)n1,XRSHGTRFEFQPAD-UHFFFAOYSA-N
rxn:3:54545:38195:66152,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC(F)(F)C5)c(C)c4)C3(F)F)nn2)c1,OPWHNABNVZXHML-UHFFFAOYSA-N
rxn:3:54545:39443:83261,CCC(F)(F)C(C)(C)CNC(=O)c1ncc(C2C(CCn3cc(-c4ccns4)nn3)C2(F)F)cc1C,NABVEWXXTRARQO-UHFFFAOYSA-N
rxn:3:54545:3864:97665,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(F)F,ZWWNNAVOGYJLRC-UHFFFAOYSA-N
rxn:3:54411:7694:67547,Cc1cnc(C)c(-c2cn(CCC3C(c4ccc(C(=O)NCC(C)(C)C(C)(C)C)c(F)c4)C3(F)F)nn2)n1,NXSGIJIYELZURV-UHFFFAOYSA-N
rxn:3:52876:32379:94493,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)cnc1C(=O)NCCC(C)(C)C1CC1,TVAYSDHLXAMLDE-UHFFFAOYSA-N
rxn:3:52876:5439:67547,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,HVNXSBCRPYZLFY-UHFFFAOYSA-N
rxn:3:59937:14049:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccc(C)c6)c5)nn4)C2C3)ccc1C,HOTCZRBQXYLXCQ-UHFFFAOYSA-N
rxn:3:52876:38763:86939,Cc1cc(C2CC2CCn2cc(-c3scnc3C)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,YYKYVPSCGWWXTJ-UHFFFAOYSA-N
rxn:3:54545:6387:126896,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCSC(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,QRRNGEJLBDRVNY-UHFFFAOYSA-N
rxn:3:54545:39405:77354,Cc1cc(C2C(CCn3cc(-c4ccncn4)nn3)C2(F)F)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,VKKQSTDUIDJKAJ-XBPCWFMRSA-N
rxn:3:59937:37715:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cccc(N(C)C)n5)nn4)C2C3)ccc1C,QWBKDESDYIPYPF-UHFFFAOYSA-N
rxn:3:59937:28567:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(CN6CCCC6)c5)nn4)C2C3)ccc1C,BKWPOXMIGRVKQH-UHFFFAOYSA-N
rxn:3:54545:6387:86076,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(C)CC(C)(C)CC(F)(F)C5)c(C)c4)C3(F)F)nn2)n1,YCBSHPYIYJKABO-UHFFFAOYSA-N
rxn:3:59937:6147:103193,CCCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(SC)c5)CC34)nn2)cnn1C,RVJHTJIOWFCJOT-UHFFFAOYSA-N
rxn:3:54545:6387:100468,CCC1CC(C)(CNC(=O)c2ncc(C3C(CCn4cc(-c5nc(C)ns5)nn4)C3(F)F)cc2C)C1(C)C,YWSQHNBUEQVEFV-UHFFFAOYSA-N
rxn:3:59937:38943:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ccc(C)c(C)c5)nn4)C2C3)ccc1C,ZVTFRYMZGSHEFL-UHFFFAOYSA-N
rxn:3:54545:6387:82076,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCCC5(C)CCC(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,GRHFVUVFVVCYBY-UHFFFAOYSA-N
rxn:3:59937:2589:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5c6ccccc6nn5C)nn4)C2C3)ccc1C,CCKRIQNOFXCOAD-UHFFFAOYSA-N
rxn:3:54545:6387:97665,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)(C)C(C)(F)F)c(C)c4)C3(F)F)nn2)n1,LLTDQSFDKDIMFI-UHFFFAOYSA-N
rxn:3:59937:37476:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cc(C)sc6C)c5)nn4)C2C3)ccc1C,GSZCZIZYKUSQFS-UHFFFAOYSA-N
rxn:3:52876:31525:86939,CCc1ccncc1-c1cn(CCC2CC2c2cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c2)nn1,RRDWADNREUGUIH-UHFFFAOYSA-N
rxn:3:59937:6384:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6sccc56)nn4)C2C3)ccc1C,FUCVGPVVQWGWCF-UHFFFAOYSA-N
rxn:3:59937:16924:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC5CC5)nn4)C2C3)ccc1C,DBOSEECJQSAICI-UHFFFAOYSA-N
rxn:3:59937:14995:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cc6n(n5)CCCC6)nn4)C2C3)ccc1C,XCBOBOIEJKLJFB-UHFFFAOYSA-N
rxn:3:54545:6387:71573,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC5(C)C(C)C)c(C)c4)C3(F)F)nn2)n1,WBRQRVJRUOGRIZ-UHFFFAOYSA-N
rxn:3:54545:1305:133740,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CCC6(CCCC6)CC5)c(C)c4)C3(F)F)nn2)sn1,JDWLWSHLNRXXIB-UHFFFAOYSA-N
rxn:3:59937:31220:103193,CSc1cc(NC(=O)C23CCC(n4cc(-n5cnc6ccccc65)nn4)C2C3)ccc1C,XZEADMISSZSPIF-UHFFFAOYSA-N
rxn:3:54615:6387:67547,Cc1nsc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC(C)(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,SYMZHIODLIECJP-UHFFFAOYSA-N
rxn:3:54615:38763:67547,Cc1cc(C2C(CCn3cc(-c4scnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,IVKNHACNOVBGSF-UHFFFAOYSA-N
rxn:3:54428:39010:134326,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)N[C@H]5C[C@H]6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,SZPFNMWSLZOPJG-JIFITZFBSA-N
rxn:3:59969:7654:160657,O=C(Nc1ccc2c(c1)Cc1ccccc1CC2)[C@@]12C[C@@H](n3cc(-c4ncnc5ccsc45)nn3)[C@@H]1C2,NTNAICASQHYTIK-HQQGYVGFSA-N
rxn:3:52876:7694:85341,Cc1cnc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC5CCC4(C)C5(C)C)c(C)c3)nn2)n1,CEYVXJUANOJCPG-UHFFFAOYSA-N
rxn:3:52959:3864:111362,CCC(CNC(=O)c1c(C)cc(C2CC2CCn2cc(-c3cnccc3F)nn2)cc1C)C(C)(C)C,VVTJQDZFIYCWMQ-UHFFFAOYSA-N
rxn:3:54545:38306:101659,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)F,LATGHIMMWMNTHT-UHFFFAOYSA-N
rxn:3:52876:38306:113246,Cc1cc(C2CC2CCn2cc(-c3nccnc3F)nn2)cnc1C(=O)NCC(F)(F)C(C)(C)C,GJCXZIKTOQHNAR-UHFFFAOYSA-N
rxn:3:54545:38306:97665,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(F)F,GALLQGDHCDPRFO-UHFFFAOYSA-N
rxn:3:52876:6387:97665,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(F)F)c(C)c3)nn2)n1,MOOLPWVXTXPCST-UHFFFAOYSA-N
rxn:3:54200:7692:67547,CCc1cc2c(-c3cn(CCC4C(c5ccnc(C(=O)NCC(C)(C)C(C)(C)C)c5)C4(F)F)nn3)ncnc2s1,PYOIHGFOAZQYGY-UHFFFAOYSA-N
rxn:3:59969:2974:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cn(C)c6ncccc56)nn4)[C@@H]2C3)cc1CC,NXDDVFZCYCFNSI-SYVJQLTCSA-N
rxn:3:52743:7694:69818,Cc1cnc(C)c(-c2cn(CCC3CC3c3ccc(C(=O)NCC4(C)CCCCC4(F)F)c(C)c3)nn2)n1,RJMSQTCDIRNEDM-UHFFFAOYSA-N
rxn:3:54615:3864:93764,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cc(C)c1C(=O)NC1CC(C)(C)C(C)(C)C1,BVJZUJJAKYVBNG-UHFFFAOYSA-N
rxn:3:54621:1306:67547,Cc1ccnc(C)c1-c1cn(CCC2C(c3cc(F)c(C(=O)NCC(C)(C)C(C)(C)C)c(F)c3)C2(F)F)nn1,HXUMOIVKZXWUQE-UHFFFAOYSA-N
rxn:3:52876:38306:69818,Cc1cc(C2CC2CCn2cc(-c3nccnc3F)nn2)cnc1C(=O)NCC1(C)CCCCC1(F)F,GSLBJHFBIDYGGK-UHFFFAOYSA-N
rxn:3:59937:7692:140910,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc7c(C)cccc7s6)CC45)nn3)ncnc2s1,IGYMNHLXVUJIFT-UHFFFAOYSA-N
rxn:3:52743:32379:93764,Cc1cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)ccc1C(=O)NC1CC(C)(C)C(C)(C)C1,JQULRYIDQCMJDN-UHFFFAOYSA-N
rxn:3:54545:32254:105668,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)C,RNTHZCUTQIJVOI-UHFFFAOYSA-N
rxn:3:43417:31649:138803,Cc1ccc(NC(=O)C2CC=CC(n3cc(-c4cccn5cncc45)nn3)C2)cc1C(C)C,UUJVSDRHKJIQPX-UHFFFAOYSA-N
rxn:3:59842:31649:138803,Cc1ccc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cccn5cncc45)nn3)C2)cc1C(C)C,UUJVSDRHKJIQPX-FPOVZHCZSA-N
rxn:3:52876:7668:67547,Cc1nc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)c2ccncc2n1,DPALYZMGPBKMOV-UHFFFAOYSA-N
rxn:3:52876:7654:140179,Cc1cc(C2CC2CCn2cc(-c3ncnc4ccsc34)nn2)cnc1C(=O)NCC(C)C(C)(C)C,RNPVHHCTAYETNN-UHFFFAOYSA-N
rxn:3:59842:31649:100526,Cc1ccc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cccn5cncc45)nn3)C2)cc1C1CC1,IUPKVIJDSBWGMX-FPOVZHCZSA-N
rxn:3:59937:7141:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cncc6c5cnn6C)nn4)C2C3)ccc1C,KKVMKMDVKWDKDN-UHFFFAOYSA-N
rxn:3:59937:7661:104005,Cc1nc(-c2cn(C3CCC4(C(=O)Nc5sc6c(c5C)CCCC6)CC34)nn2)c2cnn(C)c2n1,XEGMVZASKOJMRX-UHFFFAOYSA-N
rxn:3:54545:7692:69550,CCc1cc2c(-c3cn(CCC4C(c5cnc(C(=O)NCC(SC)C(C)(C)C)c(C)c5)C4(F)F)nn3)ncnc2s1,UZBLRKCXEHTEHK-UHFFFAOYSA-N
rxn:3:52876:31525:67547,CCc1ccncc1-c1cn(CCC2CC2c2cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c2)nn1,VODFOBLBSNHHAV-UHFFFAOYSA-N
rxn:3:54545:38763:69818,Cc1cc(C2C(CCn3cc(-c4scnc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCCCC1(F)F,IRDKEDNKUJWOGS-UHFFFAOYSA-N
rxn:3:59969:30489:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(C)c5C5CC5)nn4)[C@@H]2C3)cc1CC,BOSGNJMSBPSFRW-HWHXTQLESA-N
rxn:3:54545:7692:76298,CCc1cc2c(-c3cn(CCC4C(c5cnc(C(=O)NCC(OC)C(C)(C)C)c(C)c5)C4(F)F)nn3)ncnc2s1,RHJFYBCWXQQHMS-UHFFFAOYSA-N
rxn:3:52876:39405:100092,Cc1cc(C2CC2CCn2cc(-c3ccncn3)nn2)cnc1C(=O)NC1CC(C)(C)C12CC2,CCMXSXQNHDRVJP-UHFFFAOYSA-N
rxn:3:54545:2875:67656,Cc1cc(C2C(CCn3cc(-c4cnccc4C(F)(F)F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)SC(C)(C)C1,VRNVITKWOHWZKT-UHFFFAOYSA-N
rxn:3:52876:6387:67547,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)n1,YOQIFZITEZVMTO-UHFFFAOYSA-N
rxn:3:54545:38195:121068,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5C(C)(C)CCC5(C)C)c(C)c4)C3(F)F)nn2)c1,HHQWVJWLKKOQRN-UHFFFAOYSA-N
rxn:3:59937:6137:98272,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(CC)c5C5CC5)nn4)C2C3)ccc1C,WRJWXNUWTFNJKD-UHFFFAOYSA-N
rxn:3:59842:31649:113916,Cc1ccc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cccn5cncc45)nn3)C2)cc1C(C)c1ccccc1,OOOMSQYUSBQCFQ-MMOCMJAISA-N
rxn:3:59969:7655:103193,CSc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6c5CCCC6)nn4)[C@@H]2C3)ccc1C,YOEOACJQHIAVHG-IQOKHDRSSA-N
rxn:3:59842:6149:103193,CCc1c(-c2cn([C@H]3C=CC[C@H](C(=O)Nc4ccc(C)c(SC)c4)C3)nn2)cnn1C,FJAPENXXJJWARL-WMZOPIPTSA-N
rxn:3:54545:37814:121407,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,KJIKBQUULPYBIW-UHFFFAOYSA-N
rxn:3:54545:2530:67656,Cc1cc(C2C(CCn3cc(-c4cccnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)SC(C)(C)C1,BEMNAVWVAODKQH-UHFFFAOYSA-N
rxn:3:54545:32254:117200,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)C,ZNEZTMFNOMSVJJ-UHFFFAOYSA-N
rxn:3:59937:7692:89630,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc7scc(C)c7c6)CC45)nn3)ncnc2s1,RQCUZLKWQNTNTH-UHFFFAOYSA-N
rxn:3:59937:7692:97941,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc7c(C)csc7c6)CC45)nn3)ncnc2s1,AAKGWMMGVRKDBK-UHFFFAOYSA-N
rxn:3:59937:30489:114122,Cc1cccc2ccc(NC(=O)C34CCC(n5cc(-c6cnn(C)c6C6CC6)nn5)C3C4)cc12,DPGBCKKTRSTHDE-UHFFFAOYSA-N
rxn:3:59937:7692:78158,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc(C)c(C)s6)CC45)nn3)ncnc2s1,NFLZYAHRDKTBQF-UHFFFAOYSA-N
rxn:3:59937:7692:101097,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc7cccccc-7c6)CC45)nn3)ncnc2s1,QTAWHHZFUMJTQI-UHFFFAOYSA-N
rxn:3:59937:30489:137700,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1OC(C)C,VONOEQWRZJZYEE-UHFFFAOYSA-N
rxn:3:59937:30489:90047,Cn1ncc(-c2cn(C3CCC4(C(=O)Nc5cccc(C(C)(C)C)c5)CC34)nn2)c1C1CC1,SCJQQFIIUYVCRZ-UHFFFAOYSA-N
rxn:3:59937:7401:136867,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1C,ZESAOMGYJCCETG-UHFFFAOYSA-N
rxn:3:54545:38842:81565,Cc1cc(C2C(CCn3cc(-c4cccnc4)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,HUNNCDLDUMDERY-UHFFFAOYSA-N
rxn:3:59937:7692:90909,CCc1csc(NC(=O)C23CCC(n4cc(-c5ncnc6sc(CC)cc56)nn4)C2C3)c1,WZJKWHGTFYHYKG-UHFFFAOYSA-N
rxn:3:54200:1305:88249,Cc1cc(-c2cn(CCC3C(c4ccnc(C(=O)NC56CC7CC5CC7C6)c4)C3(F)F)nn2)sn1,KFHBNRLZBMLMGD-UHFFFAOYSA-N
rxn:3:54428:39010:85341,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NC5CC6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,SZPFNMWSLZOPJG-UHFFFAOYSA-N
rxn:3:54411:7694:93764,Cc1cnc(C)c(-c2cn(CCC3C(c4ccc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(F)c4)C3(F)F)nn2)n1,ZXPWEOMAOAVGOF-UHFFFAOYSA-N
rxn:3:52876:6384:92507,Cc1cc(C2CC2CCn2cc(-c3ncnc4sccc34)nn2)cnc1C(=O)NCC(C)(C(C)C)C(C)C,IUKDAUQFIKYSQE-UHFFFAOYSA-N
rxn:3:54200:31235:67547,Cc1nn(C)c(C(F)F)c1-c1cn(CCC2C(c3ccnc(C(=O)NCC(C)(C)C(C)(C)C)c3)C2(F)F)nn1,UCEYIGYJWOKKLY-UHFFFAOYSA-N
rxn:3:54615:39405:67547,Cc1cc(C2C(CCn3cc(-c4ccncn4)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,FATANBLDEWOYMW-UHFFFAOYSA-N
rxn:3:54428:39010:132804,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NC5CC(C)(C)CC5(C)C)c(C)c4)C3(F)F)nn2)n1,JFIUKEHCPWETOA-UHFFFAOYSA-N
rxn:3:59937:31346:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1SC,ASEKZSWGBGOXNX-UHFFFAOYSA-N
rxn:3:59969:6384:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sccc56)nn4)[C@@H]2C3)cc1C(C)C,NMQQPKAQLLQQJA-HWHXTQLESA-N
rxn:3:52876:1305:81388,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4C5CCC4(C)C5(C)C)c(C)c3)nn2)sn1,IUSFHSLEMZLNJA-UHFFFAOYSA-N
rxn:3:59842:1306:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4c(C)ccnc4C)nn3)C2)ccc1C,OAUJXHGKCKNOJN-ICSRJNTNSA-N
rxn:3:54545:38326:121407,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCCC(C)(C)C(C)C)c(C)c4)C3(F)F)nn2)ccn1,FBXISFBVFVOIJV-UHFFFAOYSA-N
rxn:3:59969:430:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6cnccc56)nn4)[C@@H]2C3)cc1C(C)C,VPRPPDHXFWYMSL-CLLDFNAGSA-N
rxn:3:59969:6384:100466,CC(C)c1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sccc56)nn4)[C@@H]2C3)cc1C(C)C,VOLGXFMDQVPFBY-HXAGEGRHSA-N
rxn:3:43417:32254:103193,CSc1cc(NC(=O)C2CC=CC(n3cc(-c4cncc(N(C)C)c4)nn3)C2)ccc1C,TUJDUOLVLYYAFR-UHFFFAOYSA-N
rxn:3:52966:7694:67547,Cc1cnc(C)c(-c2cn(CCC3CC3c3cc(F)c(C(=O)NCC(C)(C)C(C)(C)C)c(F)c3)nn2)n1,XUAKDWBFUTUDRX-UHFFFAOYSA-N
rxn:3:52876:17983:69550,CSC(CNC(=O)c1ncc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cc1C)C(C)(C)C,QJJFRGZCMGGFOW-UHFFFAOYSA-N
rxn:3:52876:7399:93764,Cc1cc(C2CC2CCn2cc(-c3cnn4c3CCC4)nn2)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,HALNLFBBDPIABZ-UHFFFAOYSA-N
rxn:3:54545:2529:67656,Cc1cc(F)ncc1-c1cn(CCC2C(c3cnc(C(=O)NC4CC(C)(C)SC(C)(C)C4)c(C)c3)C2(F)F)nn1,MRBRAKKWZXKEOR-UHFFFAOYSA-N
rxn:3:54615:8721:69875,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)C,QFLBJBRGFPGEAV-UHFFFAOYSA-N
rxn:3:52876:8721:67547,Cc1cc(C2CC2CCn2cc(-c3c(C)nsc3C)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,GMIPIOOYUAROOA-UHFFFAOYSA-N
rxn:3:59937:7692:130015,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6ccc(CC)c(C(C)C)c6)CC45)nn3)ncnc2s1,RKDGUYMJZXLMPZ-UHFFFAOYSA-N
rxn:3:52876:6385:67547,Cc1nccc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)n1,GQJPOSVVFGGPOF-UHFFFAOYSA-N
rxn:3:54545:35036:81565,Cc1cc(C2C(CCn3cc(-c4ccncc4)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,YPYCDNRMZVSSCS-UHFFFAOYSA-N
rxn:3:59937:7692:132303,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cc7cccc(C)c7s6)CC45)nn3)ncnc2s1,OSFMDRCICIFWHO-UHFFFAOYSA-N
rxn:3:54545:39005:81565,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,BOUZXAZWTBEVMF-UHFFFAOYSA-N
rxn:3:52876:1306:67547,Cc1cc(C2CC2CCn2cc(-c3c(C)ccnc3C)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,LHOIISUMRAFHGS-UHFFFAOYSA-N
rxn:3:52876:7653:67547,Cc1cc(C2CC2CCn2cc(-c3ncnc4ncccc34)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,INNNSLHOBUHZQS-UHFFFAOYSA-N
rxn:3:54545:30464:67547,Cc1cc(C2C(CCn3cc(-c4cn(C)nc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,IJZPYHKRKUGQJS-UHFFFAOYSA-N
rxn:3:54545:39010:128868,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)N[C@@]56C[C@@H]7C[C@@H](C[C@H]5C7)C6)c(C)c4)C3(F)F)nn2)n1,LMQPERHPMSROBG-RIBVSHODSA-N
rxn:3:61918:6387:121994,CCOC1(NC(=O)[C@H](CCSC)n2cc(-c3nc(C)ns3)nn2)CC1,SSQIUPHDQHHIKG-LBPRGKRZSA-N
rxn:3:52876:1305:78915,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C5CCC5)CCC4)c(C)c3)nn2)sn1,DKVQDHRNWJCXEN-UHFFFAOYSA-N
rxn:3:59937:179:100526,Cc1cnc(F)c(-c2cn(C3CCC4(C(=O)Nc5ccc(C)c(C6CC6)c5)CC34)nn2)c1,URQAGDSXMGHKTB-UHFFFAOYSA-N
rxn:3:52876:39010:108061,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCCC(CC4)C5)c(C)c3)nn2)n1,LUPLPXDPGJRMLE-UHFFFAOYSA-N
rxn:3:52876:6137:86939,CCn1ncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(F)C(C)(C)C)c(C)c3)nn2)c1C1CC1,GTLBAMSVDALZFX-UHFFFAOYSA-N
rxn:3:54545:7399:100092,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C12CC2,QIPVALHMGSLQCK-UHFFFAOYSA-N
rxn:3:54545:38699:140179,Cc1cc(C2C(CCn3cc(-c4cccc(CC#N)c4)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,ULWFOCASWJJCKZ-UHFFFAOYSA-N
rxn:3:54545:34475:86939,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)C,OTWQGFCVZVYCQC-UHFFFAOYSA-N
rxn:3:59937:14049:100526,Cc1cccc(-c2cncc(-c3cn(C4CCC5(C(=O)Nc6ccc(C)c(C7CC7)c6)CC45)nn3)c2)c1,XASAYIOCKBYLLU-UHFFFAOYSA-N
rxn:3:59937:7654:76872,Cc1csc2c(NC(=O)C34CCC(n5cc(-c6ncnc7ccsc67)nn5)C3C4)cccc12,USGKWBQMOMYXTD-UHFFFAOYSA-N
rxn:2:92918:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCCc4nc(-c5ccc[nH]5)c(C)[nH]4)s3)c2c1,OIYMYFAZRIITEI-UHFFFAOYSA-N
rxn:2:108627:117630,CC(=O)c1ccc(CCCSC(C)NCc2c[nH]c3cccc(C)c23)s1,YDJDESPNXNOIIH-UHFFFAOYSA-N
rxn:2:69540:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCOc4ccn5nccc5n4)s3)c12,NNVBPGRYTVFONA-UHFFFAOYSA-N
rxn:2:107056:158710,COc1cc(SC)c(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc1C,LPUKCVZHNBHIHU-UHFFFAOYSA-N
rxn:2:108121:158710,COc1cnc(C2CC2)nc1NC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,NLIBKFVTBASNPH-UHFFFAOYSA-N
rxn:2:129325:156124,COc1cc(C)ccc1C#CCNC(C)c1cnc(-c2cccc3[nH]ncc23)s1,YPUGYKSDJGIITC-UHFFFAOYSA-N
rxn:2:163405:157188,COc1c(-c2ccc(C(C)NCCc3cn4c(C)nc(CC(C)C)cc4n3)s2)ccnc1C,GICKYLWXMCLVMW-UHFFFAOYSA-N
rxn:2:152489:157188,COc1c(-c2ccc(C(C)NCCc3cn4c(-c5cn[nH]c5)csc4n3)s2)ccnc1C,XCMSINYOBAUCMY-UHFFFAOYSA-N
rxn:2:114914:129212,Cc1cc(C)c2nc(CNC(C)SCCCCc3ccc4c(c3)CCC4=O)cn2c1,FFJOCTVZILHRNK-UHFFFAOYSA-N
rxn:2:123543:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3ncsc3n2)s1,CLYAQTMIKYXADZ-UHFFFAOYSA-N
rxn:2:138915:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3c(n2)SCC3)s1,DFIYSFHPCGOQTC-UHFFFAOYSA-N
rxn:2:143954:157188,COc1c(-c2ccc(C(C)NCCc3cn4c(C)nc(C5CCC5)cc4n3)s2)ccnc1C,BNYGQRFHSCMHDT-UHFFFAOYSA-N
rxn:2:143954:169935,CC(=O)c1ccc(-c2ccc(SC(C)NCCc3cn4c(C)nc(C5CCC5)cc4n3)cc2)s1,ZKFLSHFNEXPANR-UHFFFAOYSA-N
rxn:2:115443:158710,Cc1nn2cc(CCNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)nc2s1,QODSNNPTQAXONR-UHFFFAOYSA-N
rxn:2:101490:81863,CC(NCc1cn2c3c(sc2n1)CCC3)SCCCCc1ccc2c(c1)OCCC2=O,QKVBIENIBAZMKH-UHFFFAOYSA-N
rxn:2:69319:129212,CC1CCc2nc(CNC(C)SCCCCc3ccc4c(c3)CCC4=O)cn2C1,GSVOYEIQEIJGOY-UHFFFAOYSA-N
rxn:2:84444:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCc4cn5c(C)c(C)sc5n4)s3)c12,UZISIVLEOIUHEF-UHFFFAOYSA-N
rxn:2:70155:117380,Cc1nn2cc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CC4)nc2s1,JKEWGUZVXPXCID-UHFFFAOYSA-N
rxn:2:114914:169935,CC(=O)c1ccc(-c2ccc(SC(C)NCc3cn4cc(C)cc(C)c4n3)cc2)s1,XZHJVMSVNMKJTC-UHFFFAOYSA-N
rxn:2:104428:158710,COP(=S)(NC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1)OC,UXQRCRYFFBGRPG-UHFFFAOYSA-N
rxn:2:84444:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCc4cn5c(C)c(C)sc5n4)s3)c2c1,YGPKLKFLNXLBCX-UHFFFAOYSA-N
rxn:2:82519:158710,Cc1nc(C2CC2CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c[nH]1,CLMSUBVQRKCXOB-UHFFFAOYSA-N
rxn:2:104428:153985,COP(=S)(NC(C)SCC1CC1c1ccc2c(c1)CCC2=O)OC,ORDCPGLCVAJRLK-UHFFFAOYSA-N
rxn:2:100134:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)Nc4cc5nc[nH]c5nn4)s3)c12,UBYNGEIYHXREBC-UHFFFAOYSA-N
rxn:2:89888:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(CC5CC5(C)C)n4)s3)c12,JEXKOCXNQYNYIS-UHFFFAOYSA-N
rxn:2:133597:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCC#Cc4nc(C)cs4)s3)c12,DHZNOTZRLLJJTJ-UHFFFAOYSA-N
rxn:2:87228:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4cc(C5CC5)n(C)n4)s3)c12,LZUYKQFPKVWZQH-UHFFFAOYSA-N
rxn:2:134820:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4ncn(CC(C)C5CC5)n4)s3)c12,IPVASVMNSVVFAS-UHFFFAOYSA-N
rxn:2:102433:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cc(C5CC5)n(C)n4)s3)c12,GOHRSINDQXOICY-UHFFFAOYSA-N
rxn:2:72890:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCCCCc4c[nH]cn4)s3)c12,SZELXUZGFAUACJ-UHFFFAOYSA-N
rxn:2:141979:158710,Cc1c[nH]c2cc(CNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)ccc12,MRMKMYSROTVLOV-UHFFFAOYSA-N
rxn:2:126731:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cc(C5CCCC5)n(C)n4)s3)c12,KEXOJMJHKAGJLH-UHFFFAOYSA-N
rxn:2:78244:158710,COc1ccnc2[nH]cc(CCNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)c12,DGRMGUPKZWTIMB-UHFFFAOYSA-N
rxn:2:114380:158710,COCc1cc(C)nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)n1,OVMMJXXNRIKMKF-UHFFFAOYSA-N
rxn:2:127741:158710,CCCc1cc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nn1CC,OVFMRPHKXHBHIZ-UHFFFAOYSA-N
rxn:2:120568:158710,Cc1cnc(C#CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c(C)c1,KWVSEMJCKSYAJP-UHFFFAOYSA-N
rxn:2:161621:158710,CCc1nn(-c2ccc(C3CC3)nc2)cc1CNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,RHJUZYSNGVZAOI-UHFFFAOYSA-N
rxn:2:108630:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCCC4CC4C)s3)c12,DSOSYWIXFGOESZ-UHFFFAOYSA-N
rxn:2:115089:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc3cc[nH]c3n2)s1,AUNQEJOUVKVUML-UHFFFAOYSA-N
rxn:2:139466:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4c[nH]c(=O)[nH]4)s3)c12,VMDYQDHKEGXDTG-UHFFFAOYSA-N
rxn:2:77923:149880,CSc1ccccc1C#CCNC(C)c1ccc(-c2ccc3n[nH]c(=O)n3n2)s1,DGZRMAZMXVDQLP-UHFFFAOYSA-N
rxn:2:92814:158710,CCCOc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc2nc[nH]c12,HDJRGLGENYUMGF-UHFFFAOYSA-N
rxn:2:147551:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C)n4c3ccc3ccccc34)s2)cc2cnn(C)c12,JARRDTZJPXCLCH-UHFFFAOYSA-N
rxn:2:73373:145209,Cc1cc(-c2ccc(C(C)NCc3ncc(-c4ccccn4)[nH]3)s2)cc2cnn(C)c12,KVXXRXQYFFDIEU-UHFFFAOYSA-N
rxn:2:106493:145209,Cc1cc(-c2ccc(C(C)NCc3c[nH]c(C(C)(C)C)n3)s2)cc2cnn(C)c12,ALDKUTPAJGHZOT-UHFFFAOYSA-N
rxn:2:95937:158710,COc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc2nc[nH]c12,MYXIVOXVZSZVSW-UHFFFAOYSA-N
rxn:2:126371:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc3c(C)c[nH]c3n2)s1,OUUQONVYBJQPBA-UHFFFAOYSA-N
rxn:2:75399:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2ncn3c2CCCC3)s1,DSLFPJPMXSFVPR-UHFFFAOYSA-N
rxn:2:101450:96265,CSC1CC(Nc2cnsn2)C1,NPGNJXLQCSBABM-UHFFFAOYSA-N
rxn:2:78032:96265,CSC1CC(Nn2cncn2)C1,XOTYLXLIOVYFBQ-UHFFFAOYSA-N
rxn:2:74215:145209,COc1cccnc1OCCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,XXAZOXMTBPCTMK-UHFFFAOYSA-N
rxn:2:95824:137856,CCc1cc(CCNC(C)SCCC#Cc2ccsc2C(C)=O)c(OC)nc1C,JLGNFCWHFJBXOU-UHFFFAOYSA-N
rxn:2:93729:145452,Cc1nc(C)c(C#CCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)s1,QGMBJHHTQYYNHS-UHFFFAOYSA-N
rxn:2:135569:137856,COc1c(C)cc(-c2cc(NC(C)SCCC#Cc3ccsc3C(C)=O)[nH]n2)cc1C,HHBGRHZUGKHURB-UHFFFAOYSA-N
rxn:2:70722:145209,CCC(OC)c1nc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)cs1,YVFMESYAWIHLIN-UHFFFAOYSA-N
rxn:2:93360:137856,CC(=O)c1sccc1C#CCCSC(C)NCCCc1cscc1C,YSYYIARGBIFDTF-UHFFFAOYSA-N
rxn:2:125845:87061,CSC1Oc2ccccc2C1Nc1n[nH]c(=O)c(=O)[nH]1,MUJIVTWHKRIBNX-UHFFFAOYSA-N
rxn:2:108187:145209,CSc1ncc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nn1,XYSWTIOIZJTTON-UHFFFAOYSA-N
rxn:2:105957:158710,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)c12,KEGIABMQUOAIIK-UHFFFAOYSA-N
rxn:2:70155:117630,CC(=O)c1ccc(CCCSC(C)NCc2cn3nc(C)sc3n2)s1,HCSYNZJKWRSGGL-UHFFFAOYSA-N
rxn:2:85259:145209,Cc1cc(-c2ccc(C(C)NCCc3csc(Cc4nccs4)n3)s2)cc2cnn(C)c12,ZWGIXJLPXCTYAA-UHFFFAOYSA-N
rxn:2:71669:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C4CC4)n4ccccc34)s2)cc2cnn(C)c12,QRSKVELSHKHUGG-UHFFFAOYSA-N
rxn:2:123369:137856,CC(=O)c1sccc1C#CCCSC(C)NC(c1n[nH]c(=S)[nH]1)C(C)C,RDBIMNLVONOWJX-UHFFFAOYSA-N
rxn:2:73951:74375,CC(Nc1cn[nH]c(=O)c1)c1ccnc2ccsc12,JODAPNRPAHTVMO-UHFFFAOYSA-N
rxn:2:67233:145209,Cc1cc(-c2ccc(C(C)NCc3noc(C(C)(C)C)n3)s2)cc2cnn(C)c12,QTZPVNLFDOXVHK-UHFFFAOYSA-N
rxn:2:75806:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1ccc2csnc2c1,WRIHWYKYHJGQMD-UHFFFAOYSA-N
rxn:2:102487:137856,CC(=O)c1sccc1C#CCCSC(C)NCCOC1CCCCC1C,ZJXQWUBVHPTBRU-UHFFFAOYSA-N
rxn:2:135087:145209,Cc1cc(-c2ccc(C(C)NCc3cnc(C4CC4)cn3)s2)cc2cnn(C)c12,HFJVLWYPOGJHHE-UHFFFAOYSA-N
rxn:2:121147:80746,CC(=O)c1cc(C2CC2CSC(C)NCc2cc3c(s2)CCCS3)cs1,OOMLGRXVXICYRY-UHFFFAOYSA-N
rxn:2:120880:117630,CC(=O)c1ccc(CCCSC(C)NCC2CCCC(C)CC2)s1,TYZCSTKREKCXJB-UHFFFAOYSA-N
rxn:2:114914:142273,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cnc(N(C)C)s4)s3)cn2c1,GMEYUUIIGWUACM-UHFFFAOYSA-N
rxn:2:121147:117630,CC(=O)c1ccc(CCCSC(C)NCc2cc3c(s2)CCCS3)s1,PAFAXMKDGKGQFV-UHFFFAOYSA-N
rxn:2:106480:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4nc5c(o4)CCSC5)s3)c12,XCYQHSQSACCOGS-UHFFFAOYSA-N
rxn:2:141979:67210,CC(=O)c1cccc(C#CCCSC(C)NCc2ccc3c(C)c[nH]c3c2)n1,WUIIVDCXCUZIOB-UHFFFAOYSA-N
rxn:2:70891:117630,CC(=O)c1ccc(CCCSC(C)NCc2csc3c2CCCN3C)s1,UONNIITXTAFSCE-UHFFFAOYSA-N
rxn:2:87776:158710,CCS(=O)(=O)CC(F)(F)CNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,NKEIOPXGDWDXRX-UHFFFAOYSA-N
rxn:2:97597:142273,Cc1cc(C)c(C#CCNC(C)c2ccc(-c3cnc(N(C)C)s3)s2)c(C)c1,IZYKUERYMZGGJN-UHFFFAOYSA-N
rxn:2:128295:158710,Cc1cc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c(=O)[nH]c1C,FQGWNEGNHYMIQS-UHFFFAOYSA-N
rxn:2:131011:151299,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5nccn5c4C)s3)[nH]c2n1,KLFDEKRJJNTWDD-UHFFFAOYSA-N
rxn:2:91991:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCc4cnc5ccnn5c4)s3)c12,IGXUHRGCPIGOJO-UHFFFAOYSA-N
rxn:2:79724:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC4CN(c5cc(C6CCC6)ncn5)C4)s3)c12,ZLRZKXAPMXAMIX-UHFFFAOYSA-N
rxn:2:66299:160375,CCn1cccc1-c1noc(CCNC(C)c2ccc(-c3ccc(OC)cc3)cn2)n1,SJAMYDUJNXGGLW-UHFFFAOYSA-N
rxn:2:125217:71036,Cc1ccnc(C(C)NC2CCN(c3ccnc(C4CC4)n3)C2)c1C,JMYNHAINZMNOJP-UHFFFAOYSA-N
rxn:2:156787:160819,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(C2CC2)n1,AEKKBMWLYKAYTK-UHFFFAOYSA-N
rxn:2:125845:84784,CCCCCC#Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,QLHIZEVNQDDHFT-UHFFFAOYSA-N
rxn:2:156787:164617,Cc1oncc1-c1cc(CNC(C)c2nc3ccccc3c(=O)[nH]2)nc(C2CC2)n1,RRTIDKXXONJYSN-UHFFFAOYSA-N
rxn:2:125845:113196,COc1ccc(CCC(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,PVADWXYJVSFEMU-UHFFFAOYSA-N
rxn:2:156787:170759,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3cccc4[nH]ccc34)cc2)nc(C2CC2)n1,SVTQOBYZFQLLDX-UHFFFAOYSA-N
rxn:2:122024:171602,CC(NCCc1nc2ccncc2[nH]1)c1ccc(-c2ccc3ncccc3c2)cc1,NPMNRIMBXZYHNS-UHFFFAOYSA-N
rxn:2:123282:162863,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc3c(c2)OCO3)cn1,IJCKARRJXKLNFD-UHFFFAOYSA-N
rxn:2:125845:109374,COCC#Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,FMSKGMJEPJTIEY-UHFFFAOYSA-N
rxn:2:125845:72382,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc2c(c1)CCC(C)(C)O2,MDPNQTFENWRCFX-UHFFFAOYSA-N
rxn:2:123282:149406,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2ccc(-c3nnc[nH]3)cc2)cn1,IBTSWDIHGNNYKZ-UHFFFAOYSA-N
rxn:2:127741:150301,CCCc1cc(CNC(C)c2ccc(-c3ccc4nn(C)c(C)c4c3)cn2)nn1CC,YGTJDYRBUPCWRF-UHFFFAOYSA-N
rxn:2:127741:164105,CCCc1cc(CNC(C)c2ccc(-c3ccc4cc(OC)ccc4n3)cn2)nn1CC,URARAYSMMAWERF-UHFFFAOYSA-N
rxn:2:156787:123089,Cc1oncc1-c1cc(CNC(C)c2nccc3[nH]ccc23)nc(C2CC2)n1,KVJFWGSINYNKRP-UHFFFAOYSA-N
rxn:2:125845:82643,Cc1cc(C(C)(C)C)ccc1CCC(C)Nc1n[nH]c(=O)c(=O)[nH]1,FKAZEEBVQQNNIV-UHFFFAOYSA-N
rxn:2:125217:124099,CC(NC1CCN(c2ccnc(C3CC3)n2)C1)c1ccccc1C#CC1CC1,SWPNUWVIKJIQAZ-UHFFFAOYSA-N
rxn:2:125217:100063,COCc1ccnc(C(C)NC2CCN(c3ccnc(C4CC4)n3)C2)c1,IGQIRYVVAWEEAU-UHFFFAOYSA-N
rxn:2:125845:164637,Cc1n[nH]cc1-c1ccc2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,OEDXPEXFHRQNIT-UHFFFAOYSA-N
rxn:2:156787:154634,Cc1oncc1-c1cc(CNC(C)c2ccc(-c3ccc4cc[nH]c4c3)c3c2OCO3)nc(C2CC2)n1,FPCYWKXTUBDTHF-UHFFFAOYSA-N
rxn:2:114914:167920,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5n[nH]c(C)c5c4)s3)cn2c1,JJCSXKHNYDHLBL-UHFFFAOYSA-N
rxn:2:139357:83653,CC1C(F)(F)C12CCC(Nc1nnco1)CC2,VZWWGXKWAFGIOP-UHFFFAOYSA-N
rxn:2:121147:96812,CC(=O)c1cc(CCCSC(C)NCc2cc3c(s2)CCCS3)cs1,UMXGYETVCJPISF-UHFFFAOYSA-N
rxn:2:121375:157854,CCn1ncc2cc(-c3cnc(C(C)NCC#Cc4[nH]cnc4C)s3)ccc21,HXPQPTLWGMWSKD-UHFFFAOYSA-N
rxn:2:74616:145452,CC1CCC(OCCNC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)s2)CC1,JDHAQNJDCSLSCQ-UHFFFAOYSA-N
rxn:2:114914:164117,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cc5c(cn4)ncn5C)s3)cn2c1,NOUBEJXLMQWNCV-UHFFFAOYSA-N
rxn:2:121147:137856,CC(=O)c1sccc1C#CCCSC(C)NCc1cc2c(s1)CCCS2,RWVXPTAHOFFVOP-UHFFFAOYSA-N
rxn:2:92918:158710,Cc1[nH]c(CCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)nc1-c1ccc[nH]1,PNHMOBUQMCGJNK-UHFFFAOYSA-N
rxn:2:118340:145209,Cc1cc(-c2ccc(C(C)NCc3csc(C(C)(C)C)n3)s2)cc2cnn(C)c12,ZXMHQPBRFIDMBO-UHFFFAOYSA-N
rxn:2:136821:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc3nsnc3c2)s1,CCSHSOLHZYYYAN-UHFFFAOYSA-N
rxn:2:90788:147854,COc1cc(C)ccc1OCCNC(C)c1ccc(-c2ccc3c(c2)c(C)nn3C)s1,NQCZHSYDBILYGF-UHFFFAOYSA-N
rxn:2:123599:158710,CCn1cnc(-c2cc(NC(C)c3ccc(-c4ccnc5[nH]cc(C)c45)s3)[nH]n2)c1,OXQVNEIJLYWBSF-UHFFFAOYSA-N
rxn:2:83658:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc(-c5cn(C)c(C)n5)n[nH]4)s3)c12,WQALBHLLNNCPCC-UHFFFAOYSA-N
rxn:2:86459:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4nnc(-c5cccs5)[nH]4)s3)c12,FZNGCIRBQXJWHY-UHFFFAOYSA-N
rxn:2:130068:86618,COc1cccc2[nH]cc(CNC(C)SCCCCc3cccc4c3CCC4=O)c12,YBQIFNKMYARAAE-UHFFFAOYSA-N
rxn:2:77319:117380,CC1CCc2nc(CNC(C)SCCCCc3ccc4c(c3)C(=O)CC4)sc2C1,UPJZLTOYJNXSLE-UHFFFAOYSA-N
rxn:2:84539:145209,Cc1cc(-c2ccc(C(C)NCc3coc(C(C)(C)C)n3)s2)cc2cnn(C)c12,MTEOGTWXXLUJOE-UHFFFAOYSA-N
rxn:2:69319:86618,CC1CCc2nc(CNC(C)SCCCCc3cccc4c3CCC4=O)cn2C1,FHKLWYMQBQDRCO-UHFFFAOYSA-N
rxn:2:71886:169604,COc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)c12,GWRYONVCKYJIEA-UHFFFAOYSA-N
rxn:2:84312:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCc4cc5n(n4)CCC(C)C5)s3)c12,ULUDHUPBBMWTSP-UHFFFAOYSA-N
rxn:2:123961:169604,Cc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)c12,RICZDNGANCNLCD-UHFFFAOYSA-N
rxn:2:129325:155491,COc1cc(C)ccc1C#CCNC(C)c1ncc(-c2cnc3[nH]ccc3c2)s1,IUJSECQVRNLPRT-UHFFFAOYSA-N
rxn:2:95937:168163,COc1nc(NC(C)c2ccc(-c3ncncc3C)s2)nc2nc[nH]c12,DQTKEFUGONQAPM-UHFFFAOYSA-N
rxn:2:77319:151299,Cc1c(-c2ccc(C(C)NCc3nc4c(s3)CC(C)CC4)s2)ccc2nccn12,YUIDCHIXHUUPEP-UHFFFAOYSA-N
rxn:2:74177:158710,Cc1nnc(SCCCNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)s1,UMBLZGUQWLQYJL-UHFFFAOYSA-N
rxn:2:91993:168163,CSc1nc(NC(C)c2ccc(-c3ncncc3C)s2)nc2nc[nH]c12,XXXQQKDCBGSJJK-UHFFFAOYSA-N
rxn:2:117807:117630,CC[C@H]1CC[C@H](CNC(C)SCCCc2ccc(C(C)=O)s2)CC1,LXQUWPBWBCDTEP-ZNUUHSPMSA-N
rxn:2:124526:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCCn4cn[nH]c4=O)s3)c12,SPCZHRPYYRQNED-UHFFFAOYSA-N
rxn:2:69022:157854,CCn1ncc2cc(-c3cnc(C(C)NCCCCc4ncc[nH]4)s3)ccc21,BJKWWKITNSYNLV-UHFFFAOYSA-N
rxn:2:103485:133780,COc1cccc2c(CNC(C)SCC#Cc3ccc(C(C)=O)s3)c[nH]c12,IFLKCKYLARXHAQ-UHFFFAOYSA-N
rxn:2:89548:145209,CCc1nc(C)nc(CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c1OC,ORDNHDLUZMWUGS-UHFFFAOYSA-N
rxn:2:82863:145209,CCN(CC)c1nnc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)o1,QFCAENVQPTWGNZ-UHFFFAOYSA-N
rxn:2:82284:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4noc5cnccc45)s3)c12,XTCAAELGHQQUIO-UHFFFAOYSA-N
rxn:2:99747:145209,Cc1cc(-c2ccc(C(C)NCCOc3nc4ccccc4s3)s2)cc2cnn(C)c12,YRMLRYNFNGFRMA-UHFFFAOYSA-N
rxn:2:68754:158710,CCOc1ccccc1-c1cc(CNC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)on1,WSPXDAIDVAOERX-UHFFFAOYSA-N
rxn:2:71902:145209,Cc1cc(-c2ccc(C(C)NCc3cnn(C4CC4)c3C)s2)cc2cnn(C)c12,FRTIHTFJNMPQFP-UHFFFAOYSA-N
rxn:2:132980:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cn(CC5CCCC5(F)F)nn4)s3)c12,CFLSWFZCPNCJSM-UHFFFAOYSA-N
rxn:2:93632:145209,Cc1cc(-c2ccc(C(C)NCc3nc4c(s3)CSCC4)s2)cc2cnn(C)c12,ZHZOTHQYANIZTH-UHFFFAOYSA-N
rxn:2:120888:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C4CC4)n4c3CCCC4)s2)cc2cnn(C)c12,JGCNNIAIKYDPEW-UHFFFAOYSA-N
rxn:2:93632:165909,CSc1ncc(-c2ccc(C(C)NCc3nc4c(s3)CSCC4)s2)c2nncn12,NGHMOLVQIQZKEO-UHFFFAOYSA-N
rxn:2:100087:145209,Cc1cc(C)nc(OCCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)n1,NXCJJSWWYKBFQV-UHFFFAOYSA-N
rxn:4:203107:227870,CN(C)S(=O)(=O)Oc1cncc(-c2ccc3c(c2)C(=O)CC3)c1,JCDXCIWIMOJTHF-UHFFFAOYSA-N
rxn:4:217275:225011,N#Cc1nc2[nH]ccc2cc1-c1cccc(C2(C#N)CCCC2)c1F,VHNXMGOLZRSGHP-UHFFFAOYSA-N
rxn:4:206432:227150,Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)cc2cnn(C)c12,KNQJAWPHYMUDKE-UHFFFAOYSA-N
rxn:4:211384:227445,Clc1ncc(-c2c[nH]c3cnccc23)cc1C1CCC1,HCJFTFXHYFPMGU-UHFFFAOYSA-N
rxn:4:192215:228698,CCC(=O)c1ccc(-c2ccc(S(N)(=O)=O)c(OC)c2)s1,UEZRFOHZOVDFTJ-UHFFFAOYSA-N
rxn:4:218062:226326,N#CC1(c2cccc(-c3cc4[nH]cnc4nc3Cl)c2F)CC1,INPIQFVQAMYPID-UHFFFAOYSA-N
rxn:4:207987:228884,N#Cc1cc(-c2sc(Cl)nc2C#N)cnc1Cl,ZKVPLRKBHZXEHY-UHFFFAOYSA-N
rxn:4:211465:226717,CCOc1ccc(-c2c[nH]c3cnc(Cl)cc23)cc1[N+](=O)[O-],JTBWJLDKZIZSKI-UHFFFAOYSA-N
rxn:4:198802:226717,CCOc1ccc(-c2cc3cccnc3c(F)c2Cl)cc1[N+](=O)[O-],XLGVEHUOFGZKLT-UHFFFAOYSA-N
rxn:4:211350:226969,O=C1CCCc2cc(-c3csc4cnc(Cl)nc34)ccc21,QUTPPDVNPFXMNG-UHFFFAOYSA-N
rxn:4:214432:226340,CCCn1nc(-c2cc(C#N)cc(C3CC3)c2Cl)cc1[N+](=O)[O-],SMCPZPYPHXLHTN-UHFFFAOYSA-N
rxn:4:205353:228577,CC#Cc1cncc(-c2cncc(C3(C#N)CC3)c2)c1,JXIXTFUVIJURIS-UHFFFAOYSA-N
rxn:4:205500:228662,CC(C)(C#N)c1cncc(-c2cc3cnccc3s2)c1,CFFHEJCIPCAQNJ-UHFFFAOYSA-N
rxn:4:218182:223214,O=C1NCCc2cc(-c3cc(F)c4cnc(Cl)nn34)ccc21,XFKDTILUJLGFOB-UHFFFAOYSA-N
rxn:4:217341:227640,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(-c4ccncn4)cs3)c2c1,FXGOEIPOLDMWQS-UHFFFAOYSA-N
rxn:4:196180:229338,Cc1cc(S(N)(=O)=O)c(F)cc1-c1ccns1,UWASLNOUUQXMMT-UHFFFAOYSA-N
rxn:4:191986:226941,CCc1ccc(-c2cccc3cnc(C)cc23)cc1[N+](=O)[O-],CNOODKURXNSBGT-UHFFFAOYSA-N
rxn:4:205318:228577,CC#Cc1cncc(-c2ccnc(C3(C#N)CC3)c2)c1,QYIFPWGPMLKWJL-UHFFFAOYSA-N
rxn:4:211982:226002,CC(=O)Oc1cc(-c2cn(C)c3cnccc23)ccc1[N+](=O)[O-],IIYMHFRYFQCQPN-UHFFFAOYSA-N
rxn:4:220838:227555,CCOc1c(Cl)ccc(-c2cc3cn[nH]c3nc2C#N)c1F,KWDZXWCJJFLDLD-UHFFFAOYSA-N
rxn:4:217275:228421,COc1cc(Cl)cc(-c2cc3cc[nH]c3nc2C#N)c1F,DMCRCHROIWHUPZ-UHFFFAOYSA-N
rxn:4:193269:227150,Cc1cc(-c2cc(S(=O)(=O)N3CCCC3)c(F)cc2F)cc2cnn(C)c12,AKPKJDDYVDPXDB-UHFFFAOYSA-N
rxn:4:212078:226002,CC(=O)Oc1cc(-c2cc3c(C)c[nH]c3nc2Cl)ccc1[N+](=O)[O-],AWTYKQJIXPOZPG-UHFFFAOYSA-N
rxn:4:186347:223315,Cc1ccc2[nH]ncc2c1-c1cc(F)c(OCC(C)C)c([N+](=O)[O-])c1,IWEPUBCKOJZDCJ-UHFFFAOYSA-N
rxn:4:218116:224015,Cc1cc(F)c(-c2c[nH]c3nc(Cl)cnc23)cc1S(=O)(=O)N1CCOCC1,BSDUXSAOQQNQFY-UHFFFAOYSA-N
rxn:4:199024:227686,COc1ccc(-c2cc(C)cc3cnccc23)cc1[N+](=O)[O-],CMUQZOSURNUEEO-UHFFFAOYSA-N
rxn:4:209944:226881,COc1ncc2scc(-c3c(F)c(F)c(OC)c(F)c3F)c2n1,GICLJSLURIKSDB-UHFFFAOYSA-N
rxn:4:211350:227651,Clc1ncc2scc(-c3cncc(-c4nccs4)c3)c2n1,QOJQJMGGMMQWAN-UHFFFAOYSA-N
rxn:4:199168:227656,Clc1ncc(-c2cc(N3CCOCC3)cs2)c2c1CCCC2,QDMRXLHLAHEOQV-UHFFFAOYSA-N
rxn:4:197140:227422,C#Cc1ncc(-c2cc(-c3cccnc3)cs2)c2ccccc12,VLZFKTRBCMNHCN-UHFFFAOYSA-N
rxn:4:210521:226000,CC(=O)Oc1ccc(-c2cnc3[nH]cc(C4CC4)c3c2)cc1[N+](=O)[O-],PTBWCKBHCQQTCM-UHFFFAOYSA-N
rxn:4:206432:225013,O=S(=O)(c1cncc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1Cl)N1CCCC1,KYAFOKXGEAEXBN-UHFFFAOYSA-N
rxn:4:199269:226326,CC1CCc2c(cncc2-c2cccc(C3(C#N)CC3)c2F)C1=O,QGXMNSMRNGQXIX-UHFFFAOYSA-N
rxn:4:206432:228880,N#Cc1cc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)cc(Cl)n1,XMUONVNDNHSIBG-UHFFFAOYSA-N
rxn:4:206432:228542,CCCCc1ccc(-c2cncc(S(=O)(=O)N3CCCC3)c2Cl)s1,MBGMYQMKCQDQCI-UHFFFAOYSA-N
rxn:4:203163:228999,C#Cc1cncc(-c2cc([N+](=O)[O-])cc(C(C)(C)C#N)c2)c1,YQEMNNKRUIGYGE-UHFFFAOYSA-N
rxn:4:202849:227650,COC(=O)c1cc(-c2cncc(-c3cncs3)c2)c(C#N)[nH]1,RFWQKDGCENWLBP-UHFFFAOYSA-N
rxn:4:188033:223300,COC(=O)c1cc(-c2ccc3[nH]cc(C)c3c2)c(C#N)o1,OQXFEHFYSCWGDQ-UHFFFAOYSA-N
rxn:4:210029:228475,N#Cc1nccc2c(Cl)ccc(-c3cccc([N+](=O)[O-])c3F)c12,BIKGHWBDBWFWDY-UHFFFAOYSA-N
rxn:4:211944:227770,COc1ncc(-c2c[nH]c3cncc(C)c23)cc1[N+](=O)[O-],PCZLURFOXZMXGJ-UHFFFAOYSA-N
rxn:4:207987:225013,N#Cc1nc(Cl)sc1-c1cc(-c2cncs2)cc(C2CC2)c1,MBLYVAFVJICYQW-UHFFFAOYSA-N
rxn:4:196433:228110,CCc1cnc(C#N)cc1-c1cc(C)c(F)c(-c2cnco2)c1,JRKVDKKQSBVPQR-UHFFFAOYSA-N
rxn:4:210003:228403,COc1c(F)ccc(-c2cc3ccccc3nc2C#N)c1F,BBCSQUGEIPXNQZ-UHFFFAOYSA-N
rxn:4:185783:229009,N#Cc1cc(-c2cc(C3CC3)cs2)ccc1OC[C@H]1CO1,LFFPXLWSIABIOT-OAHLLOKOSA-N
rxn:4:185819:229009,COC(=O)Cc1cc(C#N)c(F)c(-c2cc(C3CC3)cs2)c1,PGBNOSWRXRVCAK-UHFFFAOYSA-N
rxn:4:207305:227028,COc1cc(-c2cccc(C3(C#N)CC3)c2)c2ccnc(C#N)c2c1,KCGBSNOMCVIQSA-UHFFFAOYSA-N
rxn:4:201265:229175,COC(=O)c1cc(-c2ccnc(Cl)c2F)cc(C#N)c1[N+](=O)[O-],LLBDQJWZOOBLMK-UHFFFAOYSA-N
rxn:4:207987:227794,N#Cc1nc(Cl)sc1-c1cc([N+](=O)[O-])cc(Cl)c1F,IXTGLZCCEQWQLV-UHFFFAOYSA-N
rxn:4:191774:223328,COc1ccc(-c2cnc3[nH]cc(C)c3c2)c(F)c1[N+](=O)[O-],LZAYHBBLWGGSRF-UHFFFAOYSA-N
rxn:4:191658:226340,CCC(=O)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c[nH]1,PWSWAJVUSQLYSS-UHFFFAOYSA-N
rxn:4:210095:229072,CSc1cncc(-c2cc(F)c3ccnc(C#N)c3c2)c1,DNTRHFVVTRXCJL-UHFFFAOYSA-N
rxn:4:192237:228698,CCC(=O)c1ccc(-c2cc(OC)c(S(N)(=O)=O)cc2F)s1,MRMMEJLHXKVPAP-UHFFFAOYSA-N
rxn:4:198434:226717,CCOc1ccc(-c2csc3cnc(Cl)cc23)cc1[N+](=O)[O-],AVRPGCPJAJLJIU-UHFFFAOYSA-N
rxn:4:217341:229230,N#Cc1csc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c1,PXAJCZNAPWDWEH-UHFFFAOYSA-N
rxn:4:199168:229082,CN(C)c1csc(-c2cnc(Cl)c3c2CCCC3)c1,ZWFFWRLDSKFZNK-UHFFFAOYSA-N
rxn:4:217341:229226,N#Cc1ccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)s1,IVWVRMOJOFVZFB-UHFFFAOYSA-N
rxn:4:217298:222413,Cc1cc(S(N)(=O)=O)ccc1-c1c[nH]c2c(C#N)ncc(F)c12,JGRALGIFWFCBOV-UHFFFAOYSA-N
rxn:4:198797:226717,CCOc1ccc(-c2cc(F)c3ccnc(Cl)c3c2)cc1[N+](=O)[O-],BHEIZJDBMWAEGH-UHFFFAOYSA-N
rxn:4:211525:226717,CCOc1ccc(-c2cc3ccnc(Cl)c3[nH]2)cc1[N+](=O)[O-],BGNSFXYFTXBDRT-UHFFFAOYSA-N
rxn:4:203107:228503,CN(C)S(=O)(=O)Oc1cncc(-c2ccc3c(c2)CCC3)c1,ZFDPHLVXGWSPEK-UHFFFAOYSA-N
rxn:4:195795:227630,Clc1cc(C2CC2)c(-c2cc(-c3cnccn3)cs2)cn1,OSNBKVGGPIYMJO-UHFFFAOYSA-N
rxn:4:195465:223386,Cc1c(-c2cc(/C=N/O)ccc2Cl)ccc(C#N)c1Cl,QHDUTOQZYWJRKQ-UFWORHAWSA-N
rxn:4:182546:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1F,UPZXGOXQPBGKNQ-UHFFFAOYSA-N
rxn:4:188608:228904,CCOc1ccc(-c2c(OC)ccnc2Cl)c(F)c1[N+](=O)[O-],OXEKURXQTJUKBM-UHFFFAOYSA-N
rxn:4:199457:228727,CCOC(=O)Cc1ccc(-c2cc(C)cnc2OC)c(C#N)c1[N+](=O)[O-],MNHSVVZKLDJJTD-UHFFFAOYSA-N
rxn:4:212157:227798,Cc1ncc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(F)c[nH]c12,UHYBIGBKKOUDRK-UHFFFAOYSA-N
rxn:4:211438:226326,N#CC1(c2cccc(-c3cnc(Cl)c4[nH]ccc34)c2F)CC1,INLHTIYWNZFROH-UHFFFAOYSA-N
rxn:4:216026:226040,COc1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c2c(C#N)cnn2c1,JWVKRFQFWIODJX-UHFFFAOYSA-N
rxn:4:212255:227783,Cc1ccc(-c2cc([N+](=O)[O-])c(F)cc2F)c2nc(Cl)ncc12,GCJFMJBXDLRXLR-UHFFFAOYSA-N
rxn:4:192168:227035,CC(C)Oc1cc(-c2cc(C#N)cc(C3CC3)c2)cnc1Cl,BIMKOABJABAOGD-UHFFFAOYSA-N
rxn:4:191766:223385,COc1c(-c2cc(C=NO)ccc2Cl)ccc(Cl)c1[N+](=O)[O-],JVAYXYQYKFASIS-UHFFFAOYSA-N
rxn:4:188744:228750,COc1cc(-c2cncc(C(C)=O)c2)ccc1C=C[N+](=O)[O-],YUCXEPJMIPVBRG-UHFFFAOYSA-N
rxn:4:188744:229024,COc1cc(-c2cnc(C)c(C)c2)ccc1C=C[N+](=O)[O-],KHRGIBUEOKEECX-UHFFFAOYSA-N
rxn:4:188791:229157,N#Cc1nccc(-c2cc(OC(F)(F)F)cc(-c3cnco3)c2)n1,CSWRHZLIYYVYEY-UHFFFAOYSA-N
rxn:4:186121:228207,COC(=O)c1cc(-c2cc(C3CC3)cnc2F)cc(OC)c1[N+](=O)[O-],XLZWAOMIPTVHRU-UHFFFAOYSA-N
rxn:4:195475:223386,Cc1cc(-c2cc(/C=N/O)ccc2Cl)c(F)cc1C#N,FVULCJNDFQORCF-UFWORHAWSA-N
rxn:4:212089:226043,COc1c(F)cc(Cl)c(-c2cn(C)c3cnc(Cl)cc23)c1[N+](=O)[O-],XAOXBPHBRSKICD-UHFFFAOYSA-N
rxn:4:200147:229096,COC(=O)Cc1cc(-c2cc(C)cnc2Cl)c(C#N)cc1[N+](=O)[O-],LTJKZOBBXCORCV-UHFFFAOYSA-N
rxn:4:198784:227795,O=[N+]([O-])c1c(F)ccc(-c2ccnc3ccc(F)c(Cl)c23)c1F,WGUMENZVNRYFBC-UHFFFAOYSA-N
rxn:4:201265:228236,COC(=O)c1cc(-c2ccnc(F)c2C2CC2)cc(C#N)c1[N+](=O)[O-],TURVGCSMQZMXHY-UHFFFAOYSA-N
rxn:4:210221:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)cc2cccnc12,SVUUSNCIMQZWHF-UHFFFAOYSA-N
rxn:4:196180:229336,Cc1cc(S(N)(=O)=O)c(F)cc1-c1cncs1,PPKPOBDSHCTKOO-UHFFFAOYSA-N
rxn:4:191398:228092,CCN(CC)c1csc(-c2cnc(F)c(C(=O)C(F)F)c2)c1,WGMGOBTUOLHVNK-UHFFFAOYSA-N
rxn:4:218116:224394,Cc1ccc(-c2c[nH]c3nc(Cl)cnc23)cc1S(=O)(=O)N1CCOCC1,LIGISQZXSJIEIX-UHFFFAOYSA-N
rxn:4:217251:227640,N#Cc1nccc2c(-c3cc(-c4ccncn4)cs3)c[nH]c12,LFDAMQJXNJLKFA-UHFFFAOYSA-N
rxn:4:191712:226941,CSc1ccc(-c2cccc3cnc(C)cc23)cc1[N+](=O)[O-],KTTXSVIVUPVASB-UHFFFAOYSA-N
rxn:4:188320:226433,COC(=O)Cc1cncc(-c2cc(C)cc(-c3cncs3)c2)c1,FPYFVOUZBIKAMX-UHFFFAOYSA-N
rxn:4:207974:227176,N#Cc1ncsc1-c1ccc2ccnc(Cl)c2c1,FJCYYXMAOKIVKF-UHFFFAOYSA-N
rxn:4:217293:224821,N#Cc1cnc2[nH]cc(-c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)c2c1Cl,OKANCASPKNNRHC-UHFFFAOYSA-N
rxn:4:205661:228351,CN(C)S(=O)(=O)c1cncc(-c2cc(-n3ccnc3)cs2)c1,REUUVFUSGVKROX-UHFFFAOYSA-N
rxn:4:212095:226002,CC(=O)Oc1cc(-c2c(Cl)c(C)cc3[nH]ncc23)ccc1[N+](=O)[O-],JJBVFEXQNAHRET-UHFFFAOYSA-N
rxn:4:206060:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1N1CCSC1,NQRMVONNZONZPV-UHFFFAOYSA-N
rxn:4:212089:226000,CC(=O)Oc1ccc(-c2cn(C)c3cnc(Cl)cc23)cc1[N+](=O)[O-],SNHRJGJWIRACHO-UHFFFAOYSA-N
rxn:4:174676:229157,C#Cc1cc(OCC(F)F)cc(-c2ccnc(C#N)n2)c1,HUQHMLLNUDOQRB-UHFFFAOYSA-N
rxn:4:199168:228213,Clc1ncc(-c2cc(-n3cccc3)cs2)c2c1CCCC2,GHMPFJQXKHMWQD-UHFFFAOYSA-N
rxn:4:185819:223328,COC(=O)Cc1cc(C#N)c(F)c(-c2cnc3[nH]cc(C)c3c2)c1,DEPJUXXOERONKY-UHFFFAOYSA-N
rxn:4:217275:228406,COc1ccc(F)c(-c2cc3cc[nH]c3nc2C#N)c1F,GLYRFMXRRMFKPV-UHFFFAOYSA-N
rxn:4:217341:227630,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(-c4cnccn4)cs3)c2c1,BMAHDRIJTJRWBD-UHFFFAOYSA-N
rxn:4:217341:228352,O=[N+]([O-])c1cnc2[nH]cc(-c3ccc(-n4cccn4)s3)c2c1,HGCLMZBSSWIOPR-UHFFFAOYSA-N
rxn:4:173722:229157,C#Cc1cc(OCC(F)(F)C(F)F)cc(-c2ccnc(C#N)n2)c1,LXSBETBBOIKSCU-UHFFFAOYSA-N
rxn:4:217245:222952,N#Cc1cncc2[nH]cc(-c3cccc(NC(=O)C(F)(F)F)c3F)c12,JVKWBQYMGIPABD-UHFFFAOYSA-N
rxn:4:211350:227462,Clc1ncc2scc(-c3cnc4c(Cl)nccc4c3)c2n1,MCDCCQGDMXVQIT-UHFFFAOYSA-N
rxn:4:188470:227650,COC(=O)c1cc(F)cc(-c2cncc(-c3cncs3)c2)c1[N+](=O)[O-],UXPRMPYTCYCGGO-UHFFFAOYSA-N
rxn:4:217341:227645,O=[N+]([O-])c1cnc2[nH]cc(-c3ccc(-c4ccncn4)s3)c2c1,YTSQMPPWCCCKNC-UHFFFAOYSA-N
rxn:4:217341:227410,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(-c4ccncc4)cs3)c2c1,MPRXUBGPUGLSJA-UHFFFAOYSA-N
rxn:4:217341:228016,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(C4CCCC4)cs3)c2c1,KXGKJVZAJKFSGD-UHFFFAOYSA-N
rxn:4:209944:229313,COc1ncc2scc(-c3cc(C)ns3)c2n1,AAAOKWRZTAROTA-UHFFFAOYSA-N
rxn:4:200146:228805,COC(=O)Cc1cc(-c2cccc(SC)c2F)cc(C#N)c1[N+](=O)[O-],YFWOWEBZUYRFBI-UHFFFAOYSA-N
rxn:4:218062:225603,N#CC1(c2cccc(-c3cc4[nH]cnc4nc3Cl)c2F)CCC1,MAGIETXTIOTBCS-UHFFFAOYSA-N
rxn:4:207987:228101,N#Cc1cc(C#N)cc(-c2sc(Cl)nc2C#N)c1,MVXXZWSINKMLBL-UHFFFAOYSA-N
rxn:4:196179:228698,CCC(=O)c1ccc(-c2ccc(S(N)(=O)=O)c(C)c2F)s1,TVUFKOGVUKCEOV-UHFFFAOYSA-N
rxn:4:198752:226717,CCOc1ccc(-c2cccc3cncc(Cl)c23)cc1[N+](=O)[O-],LYXUMSZSIMCWGF-UHFFFAOYSA-N
rxn:4:203107:228810,CSc1c(Cl)cccc1-c1cncc(OS(=O)(=O)N(C)C)c1,OUAOMUXZHPKEPE-UHFFFAOYSA-N
rxn:4:211455:226717,CCOc1ccc(-c2c[nH]c3ccnc(Cl)c23)cc1[N+](=O)[O-],WBTYSQXXBPQBGW-UHFFFAOYSA-N
rxn:4:217293:223238,N#Cc1cnc2[nH]cc(-c3cccc(-c4cn[nH]c4)c3)c2c1Cl,OQHBRDDKPLRDEC-UHFFFAOYSA-N
rxn:4:192213:228698,CCC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2OC)s1,CJRWBBRPVFTWBG-UHFFFAOYSA-N
rxn:4:209967:228354,O=[N+]([O-])c1cccc2c(-c3ccc(-n4ccnc4)s3)c[nH]c12,LVIGEVJBDNGNSD-UHFFFAOYSA-N
rxn:4:217341:227421,O=[N+]([O-])c1cnc2[nH]cc(-c3ccc(-c4ccccn4)s3)c2c1,SCICVWVPFPMZBG-UHFFFAOYSA-N
rxn:4:205061:229205,CCc1csc(-c2cnc(C#N)c(C(F)(F)F)c2)c1,UORNLDNKXYEIMZ-UHFFFAOYSA-N
rxn:4:192189:229096,COc1c(C)cc(-c2cc(C)cnc2Cl)cc1[N+](=O)[O-],YJGKRNJXXLTQPG-UHFFFAOYSA-N
rxn:4:211350:228411,COc1ccc(-c2csc3cnc(Cl)nc23)c(F)c1F,MLALFRXXPCTJHQ-UHFFFAOYSA-N
rxn:4:207987:228302,N#Cc1cc(-c2sc(Cl)nc2C#N)cc(C#N)n1,IEWPWBZECCMNDQ-UHFFFAOYSA-N
rxn:4:198752:228367,Cc1ccc(-c2cccc3cncc(Cl)c23)cc1[N+](=O)[O-],DYRXMGNHNOYLTB-UHFFFAOYSA-N
rxn:1:50325:32437,NNC(=O)c1ccc(C2C(Cn3cc(-c4csc5cncc(C=O)c45)nn3)C2(F)F)s1,YALDOAQAPCORDD-UHFFFAOYSA-N
rxn:1:61592:12248,Cc1cc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)c(Cl)cc1F,KKIMSQQCBQGBJS-QWHCGFSZSA-N
rxn:1:59013:22720,CC(C)c1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)c(I)c1Cl,UIMMKHYDGKEURH-UHFFFAOYSA-N
rxn:1:60108:23620,CC(CCI)c1cn(P(N)Cl)nn1,NJZQQVAXSZLNHO-UHFFFAOYSA-N
rxn:1:43595:22633,NCc1cnn(-c2ccc(-c3cn(CC#Cc4ccc5ncc([N+](=O)[O-])c(O)c5c4)nn3)cc2)c1I,PQNRVDBFKGMPFZ-UHFFFAOYSA-N
rxn:1:50325:38154,Cc1cc(O)c(I)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,CLJFBAPBDGNXSJ-UHFFFAOYSA-N
rxn:1:44736:22718,CC(C)c1cc(I)n(-c2cncc(-c3cn(Cc4ccc(C=O)o4)nn3)c2)n1,OHMCIXYVMFGWAX-UHFFFAOYSA-N
rxn:1:50300:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4C(c5cccc(C(=N)N)c5)C4(F)F)nn3)cc21,QLWYOGNSHWICNE-UHFFFAOYSA-N
rxn:1:54977:22730,O=S(=O)(c1ccc(F)cc1)n1cc(-c2cncc(-n3nc(C4CC4)cc3Cl)c2)nn1,SXKPMRPZTOFTAS-UHFFFAOYSA-N
rxn:1:49437:1923,ICC1(n2cc(Cc3c[nH]c4ncsc34)nn2)CCNCC1,UCPASBOJFPNTPQ-UHFFFAOYSA-N
rxn:1:44154:17748,NCc1ccccc1C#CCCn1cc(-c2cc(I)c3c(c2)C2(CC2)C(=O)N3)nn1,UMMLSNKTAZBCKC-UHFFFAOYSA-N
rxn:1:50325:7401,NNC(=O)c1ccc(C2C(Cn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)s1,WCGVELSAORCBSS-UHFFFAOYSA-N
rxn:1:59013:22690,CCc1cc(Cl)n(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)n1,SJTHJLPWNDVXPJ-UHFFFAOYSA-N
rxn:1:59013:22740,O=S(=O)(c1ccccc1F)n1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,QNEDFRLWNORCAZ-UHFFFAOYSA-N
rxn:1:44047:23567,Cc1ccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(O)c1,OVFAOCVFSZTHAW-UHFFFAOYSA-N
rxn:1:48333:3803,Cc1cc(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)ccc1N,BGYDTSWWUPITOS-UHFFFAOYSA-N
rxn:1:52412:1674,Cc1cc(C2CC2CCn2cc(-c3ccc(I)o3)nn2)c(Cl)cc1N,XZJQWSNVRZGUTL-UHFFFAOYSA-N
rxn:1:60012:6341,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCSC3)nn2)cc1C#N,IHHIQSJMEJEVPS-UHFFFAOYSA-N
rxn:1:59013:22698,CCc1cc(I)n(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)n1,CIYROSWWMOXJRI-UHFFFAOYSA-N
rxn:1:43712:22637,COc1cc(-c2cn(CC#Cc3c[nH]c4nccc(Cl)c34)nn2)ccc1-n1ncc(CN)c1I,VALGMBUHTKBCMS-UHFFFAOYSA-N
rxn:1:44436:17748,NCc1cc(F)ccc1C#CCCn1cc(-c2cc(I)c3c(c2)C2(CC2)C(=O)N3)nn1,PGNGKBMNDCPIDV-UHFFFAOYSA-N
rxn:1:45304:31500,C[C@@H](N)c1ccc(-c2cn(CCC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1Cl,UJSJXPDJGADNKF-LLVKDONJSA-N
rxn:1:50325:37905,COc1ccc2c(c1)c(-c1cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn1)cn2C,CTYWHPRNCNAJPE-UHFFFAOYSA-N
rxn:1:59225:22733,O=S(=O)(c1cccc(Cl)c1Cl)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,QNEASZXHFCKESH-UHFFFAOYSA-N
rxn:1:59021:22733,O=S(=O)(c1cccc(F)c1)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,OFLYYCRFLVBKET-UHFFFAOYSA-N
rxn:1:59225:22700,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4cccc(Cl)c4Cl)nn3)c2)c(I)c1Cl,XAMKDSXFNXFMHB-UHFFFAOYSA-N
rxn:1:65438:2058,NC1(c2cn(Cc3ccc(I)c(Cl)c3)nn2)CCOC1,SXTLFBSPWZCMDY-UHFFFAOYSA-N
rxn:1:43741:16808,CCc1c(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cnn1CCCO,RXZLDBBJAHPTCF-UHFFFAOYSA-N
rxn:1:40152:6341,Cc1cnc(Cl)c(C=CCn2cc(C3(OC(=O)Cl)CCSC3)nn2)c1,ZHMIBYYMHOUPNC-UHFFFAOYSA-N
rxn:1:50325:31781,CCc1n[nH]c2c(Cl)ccc(-c3cn(CC4C(c5ccc(C(=O)NN)s5)C4(F)F)nn3)c12,RQPUHMAUCRNXGU-UHFFFAOYSA-N
rxn:1:50325:27776,NNC(=O)c1ccc(C2C(Cn3cc(-c4cccc5[nH]cnc45)nn3)C2(F)F)s1,YCXNLMHSQJTMDQ-UHFFFAOYSA-N
rxn:1:43741:15466,Clc1nc(Cl)c2c(C#CCn3cc(-c4cn(C5CCSC5)nc4C4CCC4)nn3)c[nH]c2n1,GIYNXYGIFUVPRC-UHFFFAOYSA-N
rxn:1:44083:38154,Cc1cc(O)c(I)c(-c2cn(CCC#Cc3cccc(N)c3N)nn2)c1,JCPKLAKVNLSZOQ-UHFFFAOYSA-N
rxn:1:43741:16802,CCc1c(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cnn1C1CCSC1,DGRIAYIXJIWWHY-UHFFFAOYSA-N
rxn:1:49393:6341,Cc1cc(-n2cc(C3(OC(=O)Cl)CCSC3)nn2)ccc1C#N,HQABTYNIQCAYJO-UHFFFAOYSA-N
rxn:1:52633:22633,NCc1cnn(-c2ccc(-c3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)cc2)c1I,BMIWNLZBZMOFGA-UHFFFAOYSA-N
rxn:1:50007:6341,O=C(Cl)OC1(c2cn(CC3C(c4c(Cl)cncc4Cl)C3(F)F)nn2)CCSC1,CMBHUSIWXVJARK-UHFFFAOYSA-N
rxn:1:55769:22701,CCc1nn(-c2cncc(-c3cn(CC4CC4c4ccc(C(=O)NN)s4)nn3)c2)c(I)c1I,LYCMICBHKZYFNF-UHFFFAOYSA-N
rxn:1:61784:23891,COC[C@H]1CNC[C@H]1c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,FIUJJZURXNHVPA-BXKDBHETSA-N
rxn:1:49432:6341,O=C(Cl)OC1(c2cn(C3(CI)CCNC3)nn2)CCSC1,VIZYJOAGDFMPSX-UHFFFAOYSA-N
rxn:1:62688:12179,CC(N)(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)F,OSVZGLJIUYXCEL-UHFFFAOYSA-N
rxn:1:44511:22861,CCCc1nn(-c2cncc(-c3cn(CC(O)CCl)nn3)c2)c(I)c1Cl,BRFOSMVUEKWEHE-UHFFFAOYSA-N
rxn:1:52633:4092,N#Cc1c(NC(=O)c2cn(CCC3CC3c3c[nH]c4cc(Cl)ccc34)nn2)sc2c1CCNC2,TVPSWHHEXHEPQM-UHFFFAOYSA-N
rxn:1:49432:22802,CC(C)Cc1nn(-c2cncc(-c3cn(C4(CI)CCNC4)nn3)c2)c(I)c1I,ZAHCNNLFFGCPRO-UHFFFAOYSA-N
rxn:1:49432:1227,CC1(C)CCC(O)(c2cn(C3(CI)CCNC3)nn2)C1,NDYDRBKDVCQNQA-UHFFFAOYSA-N
rxn:1:52633:2838,O=C1CC(c2cccc(-c3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)c2)CN1,MYZYVUPCYMBBBW-UHFFFAOYSA-N
rxn:1:61784:466,N[C@@H](CSCc1cn(-c2ccc3[nH]nc(I)c3c2)nn1)C(=O)O,ZUGBKBDPEHGDBG-JTQLQIEISA-N
rxn:1:61784:30953,CC1CC(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCC1N,FPPUDIAIYJDHKY-UHFFFAOYSA-N
rxn:1:61784:22637,COc1cc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)ccc1-n1ncc(CN)c1I,BEGANABKRNCQIR-UHFFFAOYSA-N
rxn:1:52633:106,Cc1cc(C)c2c(N)c(-c3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)sc2n1,UDWLCPLZHSZTLM-UHFFFAOYSA-N
rxn:1:40543:1845,CCCCC(C)(C)C(O)c1cn(CC=Cc2ccc(N)c(Cl)c2Cl)nn1,FJMNSDGCSRUZKN-UHFFFAOYSA-N
rxn:1:61784:1401,CC(O)(c1cn(-c2ccc3[nH]nc(I)c3c2)nn1)C(F)(F)F,HEILFXHJMQLKFE-UHFFFAOYSA-N
rxn:1:49672:6341,O=C(Cl)OC1(c2cn(CC3C(c4ccncc4Cl)C3(F)F)nn2)CCSC1,LUDVUJFUIODBKJ-UHFFFAOYSA-N
rxn:1:52633:1856,Cc1cc(Cn2cc(-c3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)cn2)no1,CITDEGMSOQCPHT-UHFFFAOYSA-N
rxn:1:41844:22633,Cc1cccc2[nH]cc(C=CCn3cc(-c4ccc(-n5ncc(CN)c5I)cc4)nn3)c12,SMJKFJRIYFDFFR-UHFFFAOYSA-N
rxn:1:59013:22733,O=S(=O)(c1ccccc1F)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,VOGYSBCCTQFZNG-UHFFFAOYSA-N
rxn:1:40922:22834,Clc1c(I)c(C2CCCC2)nn1-c1cncc(-c2cn(Cc3ccno3)nn2)c1,CWHOHJIEMZIBDD-UHFFFAOYSA-N
rxn:1:51884:23454,Oc1ccc(F)c(C2CC2CCn2cc(-c3c(Cl)ncc4c3CCCCCC4)nn2)c1,ZGGRAUGFNHENEF-UHFFFAOYSA-N
rxn:1:59267:2004,Nc1cc(Cl)c(CCCCn2cc(-c3ccc(F)c(N)c3)nn2)c(Cl)c1,FRDDYNMVEKUEIR-UHFFFAOYSA-N
rxn:1:59225:22701,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4cccc(Cl)c4Cl)nn3)c2)c(I)c1I,YMMDJSQBOVBPGD-UHFFFAOYSA-N
rxn:1:52753:22834,Clc1c(I)c(C2CCCC2)nn1-c1cncc(-c2cn(Cc3ccco3)nn2)c1,WLIOLSHNJTWTTN-UHFFFAOYSA-N
rxn:1:60111:1950,Nc1nc2ccccc2nc1-c1cn(I)nn1,VHRVSNWMXSBHFE-UHFFFAOYSA-N
rxn:1:59847:13999,Nc1ccc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)c(N)n1,LQGRVIHNMUGIAG-ZYHUDNBSSA-N
rxn:1:40922:22802,CC(C)Cc1nn(-c2cncc(-c3cn(Cc4ccno4)nn3)c2)c(I)c1I,RTLQXTGNJSOFMK-UHFFFAOYSA-N
rxn:1:59013:22853,CCCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)c(Cl)c1Cl,KAWZVVNUCBQEIR-UHFFFAOYSA-N
rxn:1:59013:22760,O=S(=O)(c1ccccc1F)n1cc(-c2cncc(-n3nc(C4CCC4)c(Cl)c3I)c2)nn1,BOSCKQGUCSVZIJ-UHFFFAOYSA-N
rxn:1:59834:22741,C[C@H](c1ccccn1)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,OEIQOWZXYPHBAC-GFCCVEGCSA-N
rxn:1:59013:22712,CC(C)c1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)c(Cl)c1Cl,VVRSYDFNQXHQMZ-UHFFFAOYSA-N
rxn:1:42573:948,NNC(=O)c1ccc(C#CCn2cc(CNc3nc(Cl)ncc3F)nn2)s1,MLVYWROYYKAWCF-UHFFFAOYSA-N
rxn:1:49673:771,Fc1cnccc1C1C(Cn2cc(CCC3(CCI)N=N3)nn2)C1(F)F,BEXOTVPCYOWWPU-UHFFFAOYSA-N
rxn:1:61784:31604,C[C@]1(O)CC[C@@H](c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC1,WVIMWCGMRBNWKB-RSVKCKOMSA-N
rxn:1:49421:22859,CCCc1cc(I)n(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)n1,XXKFCEHPQZVZIP-PKOBYXMFSA-N
rxn:1:61784:10821,Nc1cccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,PAUAKRUWPRZNGE-UHFFFAOYSA-N
rxn:1:49349:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4CCC[C@H]4n4ccnc4)nn3)c2)c(I)c1I,MTMHUVFYPBIIDY-RTBURBONSA-N
rxn:1:61784:28742,OCC1C(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)C1(F)F,JEAFQGFRQFHYNB-UHFFFAOYSA-N
rxn:1:49408:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4CC[C@@H](N)CC4)nn3)c2)c(I)c1I,UYEPUAPWXVGGOD-OKILXGFUSA-N
rxn:1:61784:35117,C=C(C)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,JJUKLZYRGCCKTQ-UHFFFAOYSA-N
rxn:1:61784:31855,CC1(C)CC(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,GCOPNKYFLRULNN-UHFFFAOYSA-N
rxn:1:61784:2883,NC1(c2cccc(-c3cn(-c4ccc5[nH]nc(I)c5c4)nn3)c2)CCC1,ZVJAYRANEPQWTO-UHFFFAOYSA-N
rxn:1:52069:22862,CCCc1nn(-c2cncc(-c3cn([C@H]4CC[C@H](N)CC4)nn3)c2)c(I)c1I,UYEPUAPWXVGGOD-HDJSIYSDSA-N
rxn:1:61784:31767,CC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCC(=O)CC1,IOMVQIACKWZKCY-UHFFFAOYSA-N
rxn:1:49052:22862,CCCc1nn(-c2cncc(-c3cn(C4CCC(N)CC4)nn3)c2)c(I)c1I,UYEPUAPWXVGGOD-UHFFFAOYSA-N
rxn:1:61784:31266,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCCNCC1,RKOSJXRHAQMQPV-UHFFFAOYSA-N
rxn:1:53586:771,FC1(F)C(CCn2cc(CCC3(CCI)N=N3)nn2)C1c1c(Cl)cccc1Cl,QBJBBEROHLVIHD-UHFFFAOYSA-N
rxn:1:65438:23200,NCC(c1cn(Cc2ccc(I)c(Cl)c2)nn1)C1CC1,JSYQGWPQMUWMMY-UHFFFAOYSA-N
rxn:1:49416:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4CCCC[C@@H]4N)nn3)c2)c(I)c1I,WAIZAAKTLMGVEV-WMLDXEAASA-N
rxn:1:61784:2059,NC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCC1,KWTRUUIAWAVJNX-UHFFFAOYSA-N
rxn:1:61784:31849,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCC2(CCOCC2)CC1,AIXWBSNYVSKABR-UHFFFAOYSA-N
rxn:1:61784:1159,CN1CCC(O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,NFBVHDBCUJFTFH-UHFFFAOYSA-N
rxn:1:50325:31523,NNC(=O)c1ccc(C2C(Cn3cc(-c4cncc(F)c4Cl)nn3)C2(F)F)s1,ZRSHMTZOXQQQJL-UHFFFAOYSA-N
rxn:1:59239:22661,CSc1cnn(-c2cncc(-c3cn(CCCCc4ccc(N)c(C)c4Cl)nn3)c2)c1I,YFCMFNLOKNPLDD-UHFFFAOYSA-N
rxn:1:65469:22718,CC(C)c1cc(I)n(-c2cncc(-c3cn(CCF)nn3)c2)n1,PUOLFWHGLRTGSQ-UHFFFAOYSA-N
rxn:1:50325:39019,NNC(=O)c1ccc(C2C(Cn3cc(-c4cncc5[nH]ncc45)nn3)C2(F)F)s1,ZVQLTSZGBXILBA-UHFFFAOYSA-N
rxn:1:62565:39290,CCC(C)(N)Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,WLUQCROGMOMSHS-UHFFFAOYSA-N
rxn:1:48333:31493,Cc1cc(F)c(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)cc1N,JRFYUUKSBFRLKX-UHFFFAOYSA-N
rxn:1:60181:22854,CCCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(Cl)c1I,ICFWILMBVODZSS-GJZGRUSLSA-N
rxn:1:43741:22633,NCc1cnn(-c2ccc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)c1I,UAZOJWWZSPSCOX-UHFFFAOYSA-N
rxn:1:55769:38626,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cccnc3N)nn2)s1,HAXJMSAXZOHILW-UHFFFAOYSA-N
rxn:1:61784:2576,Fc1ccc(F)c(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1,LTZPLQGYLIJSTL-UHFFFAOYSA-N
rxn:1:45304:2836,NC1CC1c1ccc(-c2cn(CCC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1,WLKVZPJIEIXEKB-UHFFFAOYSA-N
rxn:1:40151:6341,Cc1ccnc(Cl)c1C=CCn1cc(C2(OC(=O)Cl)CCSC2)nn1,PPAQYMPPNXNBHC-UHFFFAOYSA-N
rxn:1:42357:23567,Nc1cccc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1O,PTGBWCQVMVSLPY-UHFFFAOYSA-N
rxn:1:50325:39113,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccnc(N)n4)nn3)C2(F)F)s1,ZTRRIGFRBXIQEJ-UHFFFAOYSA-N
rxn:1:55457:6341,O=C(Cl)OC1(c2cn(CC3CC3c3cc(F)ncc3Cl)nn2)CCSC1,XRRPDOUERXBFQZ-UHFFFAOYSA-N
rxn:1:62588:3287,CC(C)(c1cn(C2CCCC2I)nn1)C(F)(F)F,SYFDRYXXUBQARM-UHFFFAOYSA-N
rxn:1:62688:32147,NC1CCCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,WYPIRBWPJFWSHQ-UHFFFAOYSA-N
rxn:1:50325:1939,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccnc5[nH]ccc45)nn3)C2(F)F)s1,RAIVQUIPCGMGPR-UHFFFAOYSA-N
rxn:1:48333:173,Nc1ccc(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)c(Cl)c1Cl,QUPCVMAWITVTLK-UHFFFAOYSA-N
rxn:1:55769:31841,NNC(=O)c1ccc(C2CC2Cn2cc(-c3ccnc(N)c3Cl)nn2)s1,OPPGNBBWOAPNER-UHFFFAOYSA-N
rxn:1:56387:31526,NNC(=O)c1cncc(C2CC2Cn2cc(-c3cc(I)cc(I)c3)nn2)c1,FWTOWFXGXCQHPF-UHFFFAOYSA-N
rxn:1:51913:23454,Oc1cccc(C2CC2CCn2cc(-c3c(Cl)ncc4c3CCCCCC4)nn2)c1F,FERWDEFYNNIMSW-UHFFFAOYSA-N
rxn:1:61784:2733,Fc1cc(Cl)ccc1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WBJKJAFUSWBNAG-UHFFFAOYSA-N
rxn:1:61784:16812,CC(C)c1c(CN)cnn1Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,CMKZCOOKKKVMGN-UHFFFAOYSA-N
rxn:1:59924:22802,CC(C)Cc1nn(-c2cncc(-c3cn(Cc4cocn4)nn3)c2)c(I)c1I,KMTSHOPINONOEG-UHFFFAOYSA-N
rxn:1:50325:31649,NNC(=O)c1ccc(C2C(Cn3cc(-c4cccn5cncc45)nn3)C2(F)F)s1,LPJOHHNSYIVVMO-UHFFFAOYSA-N
rxn:1:47485:38145,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(I)ccc3Cl)nn2)c(Cl)c1,HHLLSCUCODWMPT-UHFFFAOYSA-N
rxn:1:47485:14360,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3ccc(I)c(F)c3F)nn2)c(Cl)c1,WZRQEFPCQMCLRT-UHFFFAOYSA-N
rxn:1:45076:22637,COc1cc(-c2cn(CCC#Cc3ccc4[nH]ccc(=O)c4c3)nn2)ccc1-n1ncc(CN)c1I,SKYXSGHMVDIHGS-UHFFFAOYSA-N
rxn:1:62109:22741,OCCCCn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,DTHBLUYTKGJFFI-UHFFFAOYSA-N
rxn:1:55769:6039,CCOc1c(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)c(C)nn1CC,LCAYRTKWEVCCLS-UHFFFAOYSA-N
rxn:1:56929:31811,CC(N)c1ccc(-c2cn(CC3CC3c3ccc4ncc([N+](=O)[O-])c(O)c4c3)nn2)cc1Cl,YKXYFFVNWALGHS-UHFFFAOYSA-N
rxn:1:62565:13971,CCC(CN)c1cn(-c2ccnc3[nH]cc(I)c23)nn1,GYBBSKKJJZNVSP-UHFFFAOYSA-N
rxn:1:53845:23454,Oc1cc(C2C(CCn3cc(-c4c(Cl)ncc5c4CCCCCC5)nn3)C2(F)F)cnc1O,AQKVMAZLLRAGNL-UHFFFAOYSA-N
rxn:1:62572:6339,O=C(Cl)OC1(c2cn(-c3cccc4[nH]ccc34)nn2)CCSCC1,XXSSHPNIKAMFCG-UHFFFAOYSA-N
rxn:1:40602:23567,N#Cc1ccc(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1O,LMHOEOCEESSWNM-UHFFFAOYSA-N
rxn:1:62688:39449,O=c1[nH][nH]c(=O)n1CCc1cn(-c2cc(I)cc(I)c2I)nn1,MBJRVJZNHHGDLH-UHFFFAOYSA-N
rxn:1:43741:16436,CCc1c(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cnn1-c1ccc(OC)cc1OC,UYONFBNYOSUCBM-UHFFFAOYSA-N
rxn:1:60111:31582,O=Cc1ccc(-c2cn(I)nn2)c(Cl)c1,MWBJYIMHAWJCNW-UHFFFAOYSA-N
rxn:1:43756:3715,CCOC(=O)C(O)(c1cn(-c2ccc(I)cc2F)nn1)C(F)(F)F,LZLZHKRUVFPBLM-UHFFFAOYSA-N
rxn:2:130254:137856,CCc1cc(CNC(C)SCCC#Cc2ccsc2C(C)=O)c(OC)s1,ZWDYYTYFGGRELF-UHFFFAOYSA-N
rxn:2:119821:158710,CSc1nc(NC(C)c2ccc(-c3ccnc4[nH]cc(C)c34)s2)c2nc[nH]c2n1,FTOZBFFMSNCGJI-UHFFFAOYSA-N
rxn:2:70891:137698,CC(NCc1csc2c1CCCN2C)SCCCc1ccc2c(c1)C(=O)CC2,GVVIZODUPNSGIS-UHFFFAOYSA-N
rxn:2:135704:150247,CCc1ccccc1C#CCNC(C)c1ccc(-c2ccc3n[nH]c(=O)n3c2)s1,WTCMQWLGLHYTJQ-UHFFFAOYSA-N
rxn:2:104981:145209,CCOc1c[nH]nc1CCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,LAIBVXRGKMOWCU-UHFFFAOYSA-N
rxn:2:93081:74416,CC(NC1CCN(c2ncnc3c2CCC3)C1)SCCCc1cccc2c1CCC2=O,NAOPYRBBAWQJPF-UHFFFAOYSA-N
rxn:2:112966:117630,CCC1CCCC(CNC(C)SCCCc2ccc(C(C)=O)s2)C1,SDRYTFZEBUMZEM-UHFFFAOYSA-N
rxn:2:66515:147854,Cc1nn(C)c2ccc(-c3ccc(C(C)NCc4cn5cccc(C)c5n4)s3)cc12,IWWZFYICQBLVAK-UHFFFAOYSA-N
rxn:2:109218:86158,CC(=O)c1cccc(C2CC2CCSC(C)NCc2nc3c(C)cc(C)cc3[nH]2)n1,VAUCIMPQADKQRV-UHFFFAOYSA-N
rxn:2:135604:147854,COc1nc(CNC(C)c2ccc(-c3ccc4c(c3)c(C)nn4C)s2)ccc1C1CC1,MHZXYXOPNKQBTE-UHFFFAOYSA-N
rxn:2:86067:145209,Cc1cc(-c2ccc(C(C)NCCc3nc(C)c4ccccn34)s2)cc2cnn(C)c12,ZVNUVKGZSYQGPV-UHFFFAOYSA-N
rxn:2:142013:117630,CC(=O)c1ccc(CCCSC(C)NCc2ccc3[nH]ccc3c2C)s1,KPLNANOCFHPXBS-UHFFFAOYSA-N
rxn:2:70891:66968,CC(=O)c1cc(C2CC2CCSC(C)NCc2csc3c2CCCN3C)cs1,VAKMBMMHJVHEES-UHFFFAOYSA-N
rxn:2:81996:145209,Cc1cc(-c2ccc(C(C)NCCC3c4c[nH]cc4CC3C)s2)cc2cnn(C)c12,HSUWDUJCAOZLCB-UHFFFAOYSA-N
rxn:2:130068:148672,COc1cccc2[nH]cc(CNC(C)SCCC3CC3c3ccc4c(c3)C(=O)CC4)c12,PTHYIHSKRZRMGZ-UHFFFAOYSA-N
rxn:2:121147:111069,CC(=O)c1cc(C#CCCSC(C)NCc2cc3c(s2)CCCS3)cs1,PRDPNAHEFAYNDL-UHFFFAOYSA-N
rxn:2:116178:148983,COc1ccccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,VGFIEAFASXHACI-UHFFFAOYSA-N
rxn:2:118300:145209,COc1cccnc1CCCNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,POBFIJVKWIONAZ-UHFFFAOYSA-N
rxn:2:113674:148983,CC(NCc1cc(C2CC2)nc(C2CC2)n1)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,WBXOSQBRFUAMNU-UHFFFAOYSA-N
rxn:2:95129:111290,CC(=O)c1cncc(C2CC2CCSC(C)NCc2cn3cc(C)sc3n2)c1,APXLWPWYBJZBOV-UHFFFAOYSA-N
rxn:2:73373:169604,CC(NCc1ncc(-c2ccccn2)[nH]1)c1ccc(-c2ccc3ncsc3c2)s1,XILVUPMAWJFTDL-UHFFFAOYSA-N
rxn:2:100178:169604,Cc1cccc2nc(CCNC(C)c3ccc(-c4ccc5ncsc5c4)s3)[nH]c12,KSTLJAAVYRVUND-UHFFFAOYSA-N
rxn:2:119262:169604,Cc1sc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)nc1C(C)C,VBOYDNOLIDNNTN-UHFFFAOYSA-N
rxn:2:91814:169604,CC(C)c1nsc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)n1,SZQRMEAGUMUNMI-UHFFFAOYSA-N
rxn:2:101490:159258,CC(NCc1cn2c3c(sc2n1)CCC3)c1ncc(-c2ccc3ncsc3c2)s1,PIEPCOUYPKJEPF-UHFFFAOYSA-N
rxn:2:151077:124690,CC(=O)c1sccc1C#CCSC(C)NCc1cnc(-c2ccc3c(c2)CCN3C)s1,WAIFQGZJIGGXMD-UHFFFAOYSA-N
rxn:2:128153:127220,Cc1ccc(-c2cc(C(C)NCc3onc4ncoc34)cs2)s1,AFGUIUXWQYESIQ-UHFFFAOYSA-N
rxn:2:129686:166234,CC(Nc1nc(-c2ccccn2)no1)c1cnc(-c2ccc3ncsc3c2)s1,XHKWWHWUWZUBSO-UHFFFAOYSA-N
rxn:2:81566:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc(-c5cnn(C)c5C)n[nH]4)s3)c12,TYLISFLRJLGZGW-UHFFFAOYSA-N
rxn:2:84312:86618,CC1CCn2nc(CNC(C)SCCCCc3cccc4c3CCC4=O)cc2C1,AVWGETVMEWPSJW-UHFFFAOYSA-N
rxn:2:167141:137856,CC(=O)c1sccc1C#CCCSC(C)Nc1nc(=O)c2nc(C)c(C)nc2[nH]1,PTVRCKQIVXRMEP-UHFFFAOYSA-N
rxn:2:81567:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2cn3c(C)csc3n2)s1,YTYOMQHCDVJVLS-UHFFFAOYSA-N
rxn:2:85570:145452,CC(NCc1cnc2ccccc2c1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,VBAFNRSLOPWDCJ-UHFFFAOYSA-N
rxn:2:136037:145452,CC(Nc1ccccc1Cc1cncs1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,QNOLWYISSAZLFI-UHFFFAOYSA-N
rxn:2:80141:145209,Cc1cc(-c2ccc(C(C)NCc3ccc4[nH]c(=O)n(C)c4c3)s2)cc2cnn(C)c12,YBNBGORLRZGMBG-UHFFFAOYSA-N
rxn:2:132373:84519,CC(=O)c1ccc(C#CCCSC(C)NCC#Cc2c[nH]cn2)s1,DYXSOOQHAYJDAF-UHFFFAOYSA-N
rxn:2:117045:84519,CC(=O)c1ccc(C#CCCSC(C)NCC#Cc2cc[nH]n2)s1,SRECCEGTQBEWND-UHFFFAOYSA-N
rxn:2:68410:171510,CCC(NCCCn1nccn1)c1ccc(-c2ccc3ncsc3c2)s1,NHJXEMUVCXJYDF-UHFFFAOYSA-N
rxn:2:135415:171510,CCC(NCCCCc1c[nH]c(C)n1)c1ccc(-c2ccc3ncsc3c2)s1,HPGLJTXELWQOJY-UHFFFAOYSA-N
rxn:2:120188:156548,CC(NCc1nc2cccnc2s1)c1ccc(-c2cccc3nsnc23)s1,YIEPWDSWBKRFPA-UHFFFAOYSA-N
rxn:2:114914:168476,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4cnc5scnc5c4)s3)cn2c1,UQCVVMYJRQPVNS-UHFFFAOYSA-N
rxn:2:77632:148983,CC(NCc1cn(-c2nccs2)nn1)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,VXPPJAXVUMUEJF-UHFFFAOYSA-N
rxn:2:142150:156548,CSc1nccc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)n1,UDSJNYHYNBVERI-UHFFFAOYSA-N
rxn:2:132111:124690,CC(=O)c1sccc1C#CCSC(C)NC1CCN(c2cc(C(C)C)ncn2)C1,SBVXXXFAMHHUCG-UHFFFAOYSA-N
rxn:2:104894:159258,CCCCc1csc(NC(C)c2ncc(-c3ccc4ncsc4c3)s2)n1,ZLKPITKBRWLLLC-UHFFFAOYSA-N
rxn:2:103946:148983,COc1ccc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)nc1C1CC1,GTUISJPDPWPBKV-UHFFFAOYSA-N
rxn:2:108169:166234,CC(NCC#Cc1nccs1)c1cnc(-c2ccc3ncsc3c2)s1,XXDNMVIGMZJVLM-UHFFFAOYSA-N
rxn:2:66718:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CN(c2ncnc3ccccc23)C1,YYHKGEZVOMUXMI-UHFFFAOYSA-N
rxn:2:98123:133413,Cc1n[nH]cc1-c1cnc(C(C)NCCCCc2c[nH]c3cccc(C)c23)s1,YOXJSVHWFJZBKF-UHFFFAOYSA-N
rxn:2:67043:169604,CC(NCc1cc(-c2cccs2)on1)c1ccc(-c2ccc3ncsc3c2)s1,XMDHMEWWQJRWQN-UHFFFAOYSA-N
rxn:2:81847:160388,CC(=O)c1ccc(C)c(C#CCSC(C)NC2CN(c3ncnc4ccsc34)C2)c1,JCOWKCGUVSSDNF-UHFFFAOYSA-N
rxn:2:136710:169604,CCc1nc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)ccc1OC1CC1,BIYFGDYFRMJFFW-UHFFFAOYSA-N
rxn:2:102536:169604,CC(NCc1cc2cnccc2cn1)c1ccc(-c2ccc3ncsc3c2)s1,PHVUOSXTAYBFEJ-UHFFFAOYSA-N
rxn:2:121718:156548,CCn1nc(CNC(C)c2ccc(-c3cccc4nsnc34)s2)cc1CC1CC1,QMDLLVSXZPOPBR-UHFFFAOYSA-N
rxn:2:127226:169604,CC(NCC#Cc1cccnc1)c1ccc(-c2ccc3ncsc3c2)s1,HRSWHYYHYYNJJL-UHFFFAOYSA-N
rxn:2:138606:112725,CC(C)C(CNC1CCCc2ssc(=S)c21)n1cnnn1,KAPKLEZQWTVZMZ-UHFFFAOYSA-N
rxn:2:125845:172752,Cc1cc(-c2cccs2)cc(C)c1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,USYCEDBDVGTUTK-UHFFFAOYSA-N
rxn:2:125845:172751,Cc1cc(-c2ccc(-c3cccs3)s2)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,FCIUEFNLTDXILA-UHFFFAOYSA-N
rxn:2:125845:170892,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cc3sccc3s2)s1,SKKVMTAKZRRBGZ-UHFFFAOYSA-N
rxn:2:104748:145452,CC(NCCc1c[nH]cn1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,HGGDCCGLMYPOAS-UHFFFAOYSA-N
rxn:2:87607:166234,CC(Nc1ccc(-c2ccccn2)nc1)c1cnc(-c2ccc3ncsc3c2)s1,BNLJWQUQWGGXML-UHFFFAOYSA-N
rxn:2:109269:159258,CSCc1ncc(CNC(C)c2ncc(-c3ccc4ncsc4c3)s2)cn1,JYXCZXRXGBGPDQ-UHFFFAOYSA-N
rxn:2:74510:71150,Cc1ccnc2[nH]cc(CCNC(C)c3ccc(-c4ccccn4)s3)c12,RQSATJJIBYBWFR-UHFFFAOYSA-N
rxn:2:141381:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CN(c2ccncn2)C1,ASOCQVUYYADUDG-UHFFFAOYSA-N
rxn:2:139209:96812,CC(=O)c1cc(CCCSC(C)Nc2n[nH]c(=O)[nH]2)cs1,TWSBYOFFWCSCDJ-UHFFFAOYSA-N
rxn:2:84487:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(S(C)(=N)=O)CC1,IFWUIQALTNBLKE-UHFFFAOYSA-N
rxn:2:69002:166234,CC(Nc1cc(-c2ccccn2)[nH]n1)c1cnc(-c2ccc3ncsc3c2)s1,YQNWOJPCLPCTFT-UHFFFAOYSA-N
rxn:2:98247:169604,COc1cncc(CNC(C)c2ccc(-c3ccc4ncsc4c3)s2)c1,BZBFSSPTWPENQA-UHFFFAOYSA-N
rxn:2:105957:68807,COc1cncc2[nH]cc(CCNC(C)c3ccc(-c4sccc4C)s3)c12,FROCJXXOIZBMIH-UHFFFAOYSA-N
rxn:2:130843:165180,CC(NCC#Cc1nccc2occc12)c1ccc(-c2ccc3ncoc3c2)s1,QCUOUODLXHJAMV-UHFFFAOYSA-N
rxn:2:114378:165180,COc1cc(C#CCNC(C)c2ccc(-c3ccc4ncoc4c3)s2)ccc1C,BTRGZNSKSRYGNX-UHFFFAOYSA-N
rxn:2:139261:169604,CC(NCc1ccc2occc2c1)c1ccc(-c2ccc3ncsc3c2)s1,CIQJJTZGQCMKAN-UHFFFAOYSA-N
rxn:2:73177:166234,CC(NCCc1cc2ncccc2o1)c1cnc(-c2ccc3ncsc3c2)s1,LLVXLQSECVGLMX-UHFFFAOYSA-N
rxn:2:71968:171648,CC(NCc1nc2cccnc2[nH]1)c1ccc(-c2ccc3sccc3c2)o1,VPMJQLWHERQSDZ-UHFFFAOYSA-N
rxn:2:87363:159258,CC(NCc1cc2ccccc2cn1)c1ncc(-c2ccc3ncsc3c2)s1,HXDHJXNKCNOUDF-UHFFFAOYSA-N
rxn:2:68108:158710,CCn1nc(SC)cc1NC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,IBUNWTANTWZKHF-UHFFFAOYSA-N
rxn:2:139357:91380,CC(C)C1(C)CC(Nc2nnco2)C1,KKNZGMVDYZAVPR-UHFFFAOYSA-N
rxn:2:93935:149365,Cc1cccc2c(CNC(C)SCC3CC3c3ccc4c(c3)C(=O)CC4)c[nH]c12,QANYRRMDBOARPE-UHFFFAOYSA-N
rxn:2:70891:125672,CC(=O)c1ccc(C2CC2CCSC(C)NCc2csc3c2CCCN3C)s1,OKGCTRYYHYCAMQ-UHFFFAOYSA-N
rxn:2:134717:96812,CC(=O)c1cc(CCCSC(C)NCc2cc3cccnc3s2)cs1,KVBJIMQRPOQAST-UHFFFAOYSA-N
rxn:2:127937:165358,CC(NCc1cc2c(s1)CSC2)SCC#Cc1ccc2c(c1)C(=O)CC2,XSRVLWYBVXTIEF-UHFFFAOYSA-N
rxn:2:76788:145209,Cc1cc(-c2ccc(C(C)NCc3cncc(C(C)(C)C)c3)s2)cc2cnn(C)c12,MEEXGIDXOQPDKH-UHFFFAOYSA-N
rxn:2:66560:145209,COc1ccc2c(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)c[nH]c2c1,XMUAYIJJWCZCOU-UHFFFAOYSA-N
rxn:2:89733:145209,Cc1cc(-c2ccc(C(C)NCc3ccc4cc[nH]c4c3)s2)cc2cnn(C)c12,BLFWRDADCUTRSZ-UHFFFAOYSA-N
rxn:2:105761:145209,Cc1cc(-c2ccc(C(C)NCc3csc(-c4cnn(CC(C)C)c4)n3)s2)cc2cnn(C)c12,PWYKPIGBIAIAQY-UHFFFAOYSA-N
rxn:2:77847:149983,COc1cnc2[nH]cc(-c3ccc(C(C)NCC#Cc4c(C)noc4C)s3)c2c1,TVKDBPAECDJIHR-UHFFFAOYSA-N
rxn:2:68716:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4nc[nH]c5ccnc4-5)s3)c12,IBROUCRFYODUHF-UHFFFAOYSA-N
rxn:2:78664:133780,CC(=O)c1ccc(C#CCSC(C)NCCc2nsc3ccccc23)s1,MOYCSGBTQARRBE-UHFFFAOYSA-N
rxn:2:110360:157807,Cc1cc(C)c2oc(C(C)Nn3c(=O)[nH][nH]c3=O)cc2c1,NWVZPSABHVLUOO-UHFFFAOYSA-N
rxn:2:110360:154291,Cc1cc(-c2ccc3ccccc3c2)nc(C(C)Nn2c(=O)[nH][nH]c2=O)n1,MXVABKQAARAHHC-UHFFFAOYSA-N
rxn:2:66299:159800,CCn1cccc1-c1noc(CCNC(C)c2ccc(-c3ccc(OC)cc3)cc2)n1,KNFLYQVXQXDRMT-UHFFFAOYSA-N
rxn:2:125845:153300,CCc1cccc(-c2ccc3c(c2)C(Nc2n[nH]c(=O)c(=O)[nH]2)CO3)c1,CXUIIPNDCJFFKZ-UHFFFAOYSA-N
rxn:2:125845:86045,COc1cc(C)c2c(c1)OCC2Nc1n[nH]c(=O)c(=O)[nH]1,SHJJTFGCPKUBAB-UHFFFAOYSA-N
rxn:2:109480:97831,Cc1cnc(C(C)NCC2CC2c2ccnc3[nH]ccc23)c(C)c1,JRAORSOSEZHOCH-UHFFFAOYSA-N
rxn:2:125845:105016,O=c1[nH]nc(NC2COc3ccccc32)[nH]c1=O,WUHPZQXYNGCZIY-UHFFFAOYSA-N
rxn:2:123442:168622,Cc1cncc(CCCNC(C)c2cnc(-c3ccc4ncccc4c3)cn2)c1C,CRBYGBVSYMESEF-UHFFFAOYSA-N
rxn:2:66358:154446,CC(NCCCCc1ccn[nH]1)Oc1ccc(-c2ccc3c(c2)OCCC3=O)cc1,RLMHJWVVFWGOEG-UHFFFAOYSA-N
rxn:2:125845:143714,COc1cc(C)cc(-c2ccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)nc2)c1,QISSFJUEVQAPOC-UHFFFAOYSA-N
rxn:2:125845:164302,CCOc1c(C)cc(-c2cnc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c(OC)c2)cc1C,CPNKQEMLWVIZQY-UHFFFAOYSA-N
rxn:2:125845:66848,CCCOc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1,AOHQDSCUJPZUQE-UHFFFAOYSA-N
rxn:2:110360:125117,Cc1ccc(-c2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)cc2)o1,BGVHRFYVRWHFCK-UHFFFAOYSA-N
rxn:2:109480:123273,CC(C)OCCC(NCC1CC1c1ccnc2[nH]ccc12)C(C)C,SNTQMDBKGMOJDE-UHFFFAOYSA-N
rxn:2:105957:164540,COc1cncc2[nH]cc(CCNC(C)c3ccc(Cc4ccc5ncoc5c4)o3)c12,QLALPGRYXWGDQS-UHFFFAOYSA-N
rxn:2:66358:110638,CC(NCCCCc1ccn[nH]1)c1ccc2c(c1)CCCCO2,HGZLJKQWEUIGND-UHFFFAOYSA-N
rxn:2:74912:161340,CCc1nn(-c2ccc(C(C)C)nc2)cc1CNC(C)c1cc(-c2ccc(OC)c(OC)c2)on1,PGSAWGUZNMWLMD-UHFFFAOYSA-N
rxn:2:123282:142662,Cc1[nH]nc2ccc(-c3cnc(C(C)Nc4n[nH]c5nc(C6CC6)ccc45)nc3)cc12,YDZQJSVNWFDNCE-UHFFFAOYSA-N
rxn:2:125845:97129,Cc1cc(C)c2c(c1)OC(C)CC2Nc1n[nH]c(=O)c(=O)[nH]1,FJZJPCFNUNAVMU-UHFFFAOYSA-N
rxn:2:123282:164139,CC(Nc1n[nH]c2nc(C3CC3)ccc12)c1ccc(-c2cccc(-c3ccno3)c2)cn1,JQXLTMCDPXINQS-UHFFFAOYSA-N
rxn:2:130186:145209,COc1ccccc1-c1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)[nH]n1,ZFOHIVLNXLJCHL-UHFFFAOYSA-N
rxn:2:112904:168163,CCOc1nc(NC(C)c2ccc(-c3ncncc3C)s2)nc2[nH]cnc12,MWGSSNIVKWIJLQ-UHFFFAOYSA-N
rxn:2:138697:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCc4cn5ccnc5[nH]4)s3)c12,MSNOBCUJFMMLBF-UHFFFAOYSA-N
rxn:2:78648:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C4CCSCC4)no3)s2)cc2cnn(C)c12,KNLZUNGLNBSSIR-UHFFFAOYSA-N
rxn:2:114914:147854,Cc1cc(C)c2nc(CNC(C)c3ccc(-c4ccc5c(c4)c(C)nn5C)s3)cn2c1,IXJOPKXQVJPZLU-UHFFFAOYSA-N
rxn:2:113279:148983,CSCc1sccc1C#CCNC(C)c1ccc(-c2ccc3o[nH]c(=O)c3c2)s1,FPLDEZCNBBACEE-UHFFFAOYSA-N
rxn:2:164481:158710,Cc1nn(-c2ccnc(C(C)C)c2)cc1CNC(C)c1ccc(-c2ccnc3[nH]cc(C)c23)s1,PCOZZXQTNXACTG-UHFFFAOYSA-N
rxn:2:136305:145209,Cc1cc(-c2ccc(C(C)NCCc3nn(C)cc3C3CC3)s2)cc2cnn(C)c12,BDKSICKZVNKJOQ-UHFFFAOYSA-N
rxn:2:72572:137698,COc1cc(C)ccc1CNC(C)SCCCc1ccc2c(c1)C(=O)CC2,KGRNJKKSJUGPML-UHFFFAOYSA-N
rxn:2:127844:145209,CCN1CCc2ccc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)cc21,GQQIMUAANDHRGQ-UHFFFAOYSA-N
rxn:2:112904:157403,CCOc1nc(NC(C)c2ccc(-c3ncncc3OC)s2)nc2[nH]cnc12,BTGSFZJCKDQPSQ-UHFFFAOYSA-N
rxn:2:71886:147854,COc1cccc2[nH]cc(CCNC(C)c3ccc(-c4ccc5c(c4)c(C)nn5C)s3)c12,FCKQWLRTMLAKSS-UHFFFAOYSA-N
rxn:2:77168:145209,CCC(CC)c1nn2cc(CNC(C)c3ccc(-c4cc(C)c5c(cnn5C)c4)s3)nc2s1,LRSWBBZCUOVRCP-UHFFFAOYSA-N
rxn:2:102474:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cc(-c5cc(C)n(C)n5)n[nH]4)s3)c12,SETWUVCWYCWLPC-UHFFFAOYSA-N
rxn:2:130186:157753,CCc1c[nH]c2ncnc(-c3ccc(C(C)NCc4cc(-c5ccccc5OC)n[nH]4)s3)c12,BCLRZULOXORNJH-UHFFFAOYSA-N
rxn:2:98396:145209,Cc1cc(-c2ccc(C(C)NCc3cc(C4CCCC4)no3)s2)cc2cnn(C)c12,UBMKBYSVAJXXDQ-UHFFFAOYSA-N
rxn:2:93268:151299,Cc1c(-c2ccc(C(C)NCc3n[nH]c(CC(C)C)n3)s2)ccc2nccn12,ZHIKSGDVNAGNGU-UHFFFAOYSA-N
rxn:2:73462:145209,Cc1cc(-c2ccc(C(C)NCCc3cn4ccsc4n3)s2)cc2cnn(C)c12,OVUSDCLVERGNSX-UHFFFAOYSA-N
rxn:2:150051:145209,Cc1[nH]c(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc1Cc1ccc(C(C)C)cc1,KNUINCWHGHJHRD-UHFFFAOYSA-N
rxn:2:93935:125672,CC(=O)c1ccc(C2CC2CCSC(C)NCc2c[nH]c3c(C)cccc23)s1,KYGGRGULHCFKGQ-UHFFFAOYSA-N
rxn:2:131133:108313,CC(=O)c1sccc1CCCSC(C)NCC1CCN(c2ncnc3ccsc23)C1,KBSDQBWVOLXFSE-UHFFFAOYSA-N
rxn:2:66393:137698,CCc1cccc2c(CNC(C)SCCCc3ccc4c(c3)C(=O)CC4)c[nH]c12,CHAHITVJTJRAST-UHFFFAOYSA-N
rxn:2:133607:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4cn(CCC5CCC5)nn4)s3)c12,ALMWSBNOOQLJPT-UHFFFAOYSA-N
rxn:2:135604:148983,COc1nc(CNC(C)c2ccc(-c3ccc4o[nH]c(=O)c4c3)s2)ccc1C1CC1,VPRWJBLHUYEKIJ-UHFFFAOYSA-N
rxn:2:136440:145209,Cc1cc(-c2ccc(C(C)NCCc3[nH]nc4c3CCCC4)s2)cc2cnn(C)c12,RZXAJTCMOJTAII-UHFFFAOYSA-N
rxn:2:72203:133780,CC(=O)c1ccc(C#CCSC(C)NCC#Cc2sccc2C)s1,FAECOFPOZHKULA-UHFFFAOYSA-N
rxn:2:120123:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cc(C5CC5)ccn4)s3)c12,WUUMPHVMQUSAPV-UHFFFAOYSA-N
rxn:2:77319:86618,CC1CCc2nc(CNC(C)SCCCCc3cccc4c3CCC4=O)sc2C1,XQASLZZCWBWFLE-UHFFFAOYSA-N
rxn:2:141024:137856,CC(=O)c1sccc1C#CCCSC(C)NC1CCN(c2ncnc3[nH]ccc23)CC1,WBQOCMUWBRVDFD-UHFFFAOYSA-N
rxn:2:82370:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C(C)C)no3)s2)cc2cnn(C)c12,KUDKLGJVYQGPQJ-UHFFFAOYSA-N
rxn:2:81754:145209,COc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(OC)n1,YXXXWROYRQBOEG-UHFFFAOYSA-N
rxn:2:83851:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)Nc4c(CC(C)C)cc[nH]c4=O)s3)c12,XXGQQHOJBSNHIS-UHFFFAOYSA-N
rxn:2:73177:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCCc4cc5ncccc5o4)s3)c12,GOXJTEDXEBETGI-UHFFFAOYSA-N
rxn:2:130921:145209,CCc1nc(CCNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)c2n1CCCC2,HTFLBKWKWSTQAN-UHFFFAOYSA-N
rxn:2:142154:145209,COc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)nc(OC)c1,CQWPLHRMFYLLHO-UHFFFAOYSA-N
rxn:2:111512:145209,Cc1cc(-c2ccc(C(C)NCc3nc4c(s3)CCCC4(C)C)s2)cc2cnn(C)c12,IAVIDYFTXQUFHL-UHFFFAOYSA-N
rxn:2:129325:148810,COc1cc(C)ccc1C#CCNC(C)c1csc(-c2ccc3c(cnn3C)c2)c1,HZUSIFFLVVXYHD-UHFFFAOYSA-N
rxn:2:103936:158710,Cc1c[nH]c2nccc(-c3ccc(C(C)NCC4CN(c5cc(C(C)C)ncn5)C4)s3)c12,KEUPRVCFEKEBNC-UHFFFAOYSA-N
rxn:2:80130:145452,COc1ccc(C)cc1C#CCNC(C)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)s1,BMGAKPCYGQWWEK-UHFFFAOYSA-N
rxn:2:101672:145209,Cc1cc(-c2ccc(C(C)NCc3nc(C(C)C)n4c3CCCC4)s2)cc2cnn(C)c12,KAJKTSMPWUMQST-UHFFFAOYSA-N
rxn:2:100845:156124,CC(NCC#Cc1cccc2[nH]ncc12)c1cnc(-c2cccc3[nH]ncc23)s1,DSFPRPDOUYQYIA-UHFFFAOYSA-N
rxn:2:73915:145209,COc1cc(CNC(C)c2ccc(-c3cc(C)c4c(cnn4C)c3)s2)[nH]n1,SGMJHDOOPOUOJF-UHFFFAOYSA-N
rxn:2:82806:145209,Cc1c(C(C)C)n[nH]c1CNC(C)c1ccc(-c2cc(C)c3c(cnn3C)c2)s1,UWXXJWKOJORBHD-UHFFFAOYSA-N
rxn:2:112609:145209,Cc1cc(-c2ccc(C(C)NCCc3cc(C(C)C)no3)s2)cc2cnn(C)c12,LLZUMVMKIUWTQU-UHFFFAOYSA-N
rxn:4:192510:227650,CC(=O)c1cc(-c2cncc(-c3cncs3)c2)cc(C2CC2)n1,XXWJHJUQLCBNDZ-UHFFFAOYSA-N
rxn:4:208447:229009,Cc1c(-c2cc(C3CC3)cs2)cnc(Cl)c1[N+](=O)[O-],RWMGJRSUWAMTKX-UHFFFAOYSA-N
rxn:4:201252:223419,COC(=O)c1c(C#N)ccc(-c2cc3ccncc3[nH]2)c1[N+](=O)[O-],ZLKFWXPKKQHKKI-UHFFFAOYSA-N
rxn:4:203727:229009,COC1CCCN(C(=O)c2cncc(-c3cc(C4CC4)cs3)c2)C1,ZSYJDHLCQFBPHW-UHFFFAOYSA-N
rxn:4:211788:228250,Clc1ncc(-c2ccc(-c3ccco3)s2)c2ccncc12,HFIWDOFKOAYAGR-UHFFFAOYSA-N
rxn:4:198637:226717,CCOc1ccc(-c2ccc(Cl)c3cnccc23)cc1[N+](=O)[O-],DKTKSVAGAQVRPE-UHFFFAOYSA-N
rxn:4:188455:223328,COC(=O)c1c(F)cc(-c2cnc3[nH]cc(C)c3c2)cc1[N+](=O)[O-],PPZCCPIDFHXYSR-UHFFFAOYSA-N
rxn:4:218105:227793,O=[N+]([O-])c1cc(-c2ccc3cnc(Cl)nn23)c(F)cc1Cl,FBIAQWORZBMPFF-UHFFFAOYSA-N
rxn:4:195595:225603,Cc1cc(C(F)F)c(-c2cccc(C3(C#N)CCC3)c2F)cn1,JXQRQNFFRKABPH-UHFFFAOYSA-N
rxn:4:201458:229320,CCN(CC)S(=O)(=O)c1cncc(-c2cc(F)cs2)c1Cl,KRDIKECOVFZMIQ-UHFFFAOYSA-N
rxn:4:217293:225867,N#Cc1cnc2[nH]cc(-c3cnc(Cl)c(N4CCCCC4)c3)c2c1Cl,LNEXKGSTTZLVCX-UHFFFAOYSA-N
rxn:4:213504:229291,Cc1csc(-c2cncc(CN(C)CC#N)c2)c1,BKAHMRFVPHRESA-UHFFFAOYSA-N
rxn:4:188159:228711,Cc1cnc(C#N)c(-c2cc(F)cc([N+](=O)[O-])c2OC(F)F)c1,DSNRIVRBISPGAH-UHFFFAOYSA-N
rxn:4:217275:223214,N#Cc1nc2[nH]ccc2cc1-c1ccc2c(c1)CCNC2=O,ZOUVDPFPFLOQLG-UHFFFAOYSA-N
rxn:4:217293:225297,N#Cc1cnc2[nH]cc(-c3cccc(S(=O)(=O)N4CCCC4)c3)c2c1Cl,WHVKRDAUMFFKCP-UHFFFAOYSA-N
rxn:4:208156:229157,N#Cc1nccc(-c2ccc([N+](=O)[O-])c(Cl)n2)n1,REBABPQCGYGDJL-UHFFFAOYSA-N
rxn:4:217236:222952,N#Cc1nccc2[nH]cc(-c3cccc(NC(=O)C(F)(F)F)c3F)c12,ICJLFBAYHZYEEF-UHFFFAOYSA-N
rxn:4:184542:223328,COC(=O)Cc1ccc(-c2cnc3[nH]cc(C)c3c2)c(C#N)c1OC,SRLLVDWRINQBTF-UHFFFAOYSA-N
rxn:4:208161:229205,CCc1csc(-c2cnc(F)c([N+](=O)[O-])c2)c1,IMCKDTMWCKDUNT-UHFFFAOYSA-N
rxn:4:210459:227640,Cc1cc(-c2cc(-c3ccncn3)cs2)c2ccnc(C#N)c2c1Cl,GLALTMRDVNJWPL-UHFFFAOYSA-N
rxn:4:195182:229157,N#Cc1nccc(-c2ccc([N+](=O)[O-])c(F)c2F)n1,UBSVAPBMEPRXDA-UHFFFAOYSA-N
rxn:4:176621:223328,COC(=O)Cc1ccc(-c2cnc3[nH]cc(C)c3c2)c(F)c1F,CLVPKPGNGLEZHF-UHFFFAOYSA-N
rxn:4:217275:228403,COc1c(F)ccc(-c2cc3cc[nH]c3nc2C#N)c1F,KWHQINTXMYTOJI-UHFFFAOYSA-N
rxn:4:174877:229157,C#Cc1cc(OCC(C)(F)F)cc(-c2ccnc(C#N)n2)c1,KOJOHHDDTDPSGV-UHFFFAOYSA-N
rxn:4:217275:228398,COc1ccc(Cl)c(-c2cc3cc[nH]c3nc2C#N)c1F,JPCZEAUIQQLEJX-UHFFFAOYSA-N
rxn:4:191398:228091,CCN(CC)c1ccc(-c2cnc(F)c(C(=O)C(F)F)c2)s1,GEXSDTPEOXVTQB-UHFFFAOYSA-N
rxn:4:195162:229157,N#Cc1nccc(-c2ccc([N+](=O)[O-])c(F)c2Cl)n1,BDZNRSYVYFYIRL-UHFFFAOYSA-N
rxn:4:218167:223346,O=C1NCc2cc(-c3c[nH]c4cnc(Cl)nc34)ccc21,ZVXWRDOUJFAYEZ-UHFFFAOYSA-N
rxn:4:217245:228626,CCc1cccc(-c2c[nH]c3cncc(C#N)c23)c1F,SWYCEJFUBDACKH-UHFFFAOYSA-N
rxn:4:210521:226002,CC(=O)Oc1cc(-c2cnc3[nH]cc(C4CC4)c3c2)ccc1[N+](=O)[O-],DLHGERJJLDPIFN-UHFFFAOYSA-N
rxn:4:217236:228406,COc1ccc(F)c(-c2c[nH]c3ccnc(C#N)c23)c1F,VQJRYVPFUAYGPU-UHFFFAOYSA-N
rxn:4:203107:226707,CN(C)S(=O)(=O)Oc1cncc(-c2cnc(Cl)c(-c3ccco3)c2)c1,HBMNVEILSOHYJT-UHFFFAOYSA-N
rxn:4:202872:226941,Cc1cc2c(-c3ccc(CC#N)c([N+](=O)[O-])c3)cccc2cn1,ADVPVVQDJFJBTC-UHFFFAOYSA-N
rxn:4:211944:228309,COc1cc(-c2c[nH]c3cncc(C)c23)cc(C#N)n1,CIUXGLVKIYQNEO-UHFFFAOYSA-N
rxn:4:212256:227685,Cc1cc(-c2ccc(C#N)c([N+](=O)[O-])c2)c2nc(Cl)ncc2c1,XPBFOJGOPMVPQE-UHFFFAOYSA-N
rxn:4:202849:227462,COC(=O)c1cc(-c2cnc3c(Cl)nccc3c2)c(C#N)[nH]1,JIGNIUPJXGXUAR-UHFFFAOYSA-N
rxn:4:199107:222959,Cc1cc(-c2ccc(C)c3cnc(Cl)cc23)ccc1C1CCNCC1,FHCRVIMJYUNISA-UHFFFAOYSA-N
rxn:4:196133:226340,N#Cc1cc(-c2cnc(C3COCCO3)s2)c(Cl)c(C2CC2)c1,BVIWYCUWHCQMRG-UHFFFAOYSA-N
rxn:4:198797:222861,CCCCNC(=O)c1cc(-c2cc(F)c3ccnc(Cl)c3c2)ccc1F,HKTXWLLVNKIVPK-UHFFFAOYSA-N
rxn:4:202849:228240,COC(=O)c1cc(-c2ccc(-c3cccs3)s2)c(C#N)[nH]1,YGIVVFRVDLEREW-UHFFFAOYSA-N
rxn:4:217551:226134,Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)c2ncc([N+](=O)[O-])n2c1,NYIWTNVBLUXXEK-UHFFFAOYSA-N
rxn:4:210305:227780,C#Cc1nn(C)c2ccc(-c3c(F)ccc([N+](=O)[O-])c3F)cc12,UARDAVGLMNVPDT-UHFFFAOYSA-N
rxn:4:202849:226043,COC(=O)c1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(C#N)[nH]1,XJMQNCJYBPSGHM-UHFFFAOYSA-N
rxn:4:202849:225603,COC(=O)c1cc(-c2cccc(C3(C#N)CCC3)c2F)c(C#N)[nH]1,PZPXELRXCJEXAB-UHFFFAOYSA-N
rxn:4:202849:223385,COC(=O)c1cc(-c2cc(C=NO)ccc2Cl)c(C#N)[nH]1,UITVAOHUNOVOJN-UHFFFAOYSA-N
rxn:4:200105:229009,CCOC(=O)c1c(C#N)cc(-c2cc(C3CC3)cs2)cc1[N+](=O)[O-],VFONQFWIYZGZHX-UHFFFAOYSA-N
rxn:4:202849:228562,CCC(C)c1csc(-c2cc(C(=O)OC)[nH]c2C#N)c1,ZCKVLPBYRPRIRH-UHFFFAOYSA-N
rxn:4:206432:223216,O=C1CCc2cc(-c3cncc(S(=O)(=O)N4CCCC4)c3Cl)ccc2N1,RFWKOTVYBGIKPG-UHFFFAOYSA-N
rxn:4:217245:226340,N#Cc1cc(-c2c[nH]c3cncc(C#N)c23)c(Cl)c(C2CC2)c1,YJYBEDDJZMGOIE-UHFFFAOYSA-N
rxn:4:188030:227280,CC(C)c1cnc(C#N)cc1-c1ccc(C(=O)CC#N)o1,FDEBVTRSAYWSBM-UHFFFAOYSA-N
rxn:4:216026:225013,COc1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)c2c(C#N)cnn2c1,HVWKYYONECOHNT-UHFFFAOYSA-N
rxn:4:201265:227669,COC(=O)c1cc(-c2cc(C)c(F)c(OC)c2F)cc(C#N)c1[N+](=O)[O-],NXMJHGDXNNLXJC-UHFFFAOYSA-N
rxn:4:199269:229230,CC1CCc2c(cncc2-c2cc(C#N)cs2)C1=O,MCTGXVJBWOUKND-UHFFFAOYSA-N
rxn:4:217341:226023,O=[N+]([O-])c1cnc2[nH]cc(-c3ccc(Cl)c(OCC(F)F)c3F)c2c1,XIOVPVAZBRRJIH-UHFFFAOYSA-N
rxn:4:198426:227423,Clc1ncc(-c2ccc(-c3cccnc3)s2)c2ccsc12,BLCYICLCBLTJTQ-UHFFFAOYSA-N
rxn:4:195428:228351,CS(=O)c1cncc(-c2cc(-n3ccnc3)cs2)c1,APWXQWPTDIOQMU-UHFFFAOYSA-N
rxn:4:207987:227551,COC(=O)c1cc(-c2sc(Cl)nc2C#N)ccc1Cl,LLYZFWKHRLFHSG-UHFFFAOYSA-N
rxn:4:217293:227383,N#Cc1cnc2[nH]cc(-c3cccc(-n4ccnc4)c3)c2c1Cl,XWHVNQMHEYEAIW-UHFFFAOYSA-N
rxn:4:207305:227613,COc1cc(-c2cnn(C3CCOCC3)c2)c2ccnc(C#N)c2c1,LTHGSXWQWRLJFW-UHFFFAOYSA-N
rxn:4:212257:227685,Cc1ccc2cnc(Cl)nc2c1-c1ccc(C#N)c([N+](=O)[O-])c1,XTCIQHFPDXJYOM-UHFFFAOYSA-N
rxn:4:211490:226326,N#CC1(c2cccc(-c3cncc4[nH]cc(Cl)c34)c2F)CC1,KECAFGYMFNBKEQ-UHFFFAOYSA-N
rxn:4:217257:227410,N#Cc1ncc(-c2cc(-c3ccncc3)cs2)c2cc[nH]c12,JULQSEYDOHIUJZ-UHFFFAOYSA-N
rxn:4:211350:227850,Clc1ncc2scc(-c3ccc4cnccc4c3)c2n1,BCLKEDYQFQUAQI-UHFFFAOYSA-N
rxn:4:217293:227283,N#Cc1cc(-c2c[nH]c3ncc(C#N)c(Cl)c23)cc(C2CC2)n1,FTYIXYNJZIYDCX-UHFFFAOYSA-N
rxn:4:192097:227178,CS(=O)(=O)c1ccc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],VKQQCHPYPLUPBG-UHFFFAOYSA-N
rxn:4:191398:227422,O=C(c1cc(-c2cc(-c3cccnc3)cs2)cnc1F)C(F)F,UXMPQPYGKPCSQD-UHFFFAOYSA-N
rxn:4:199168:228351,Clc1ncc(-c2cc(-n3ccnc3)cs2)c2c1CCCC2,SFYKCYOWMGHFEO-UHFFFAOYSA-N
rxn:4:205367:229010,CC(C)c1csc(-c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)c1,GKBUXHKTRJDCCQ-UHFFFAOYSA-N
rxn:4:212089:227798,Cn1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2cc(Cl)ncc21,BGQVRACCGVSOSQ-UHFFFAOYSA-N
rxn:4:200146:228719,COC(=O)Cc1cc(-c2cc(C#N)ncc2C)cc(C#N)c1[N+](=O)[O-],DFOJKSKKFKGPRD-UHFFFAOYSA-N
rxn:4:202849:228054,COC(=O)c1cc(-c2cnc3ncccc3c2)c(C#N)[nH]1,NMJUXBKPHNZURN-UHFFFAOYSA-N
rxn:4:196410:229157,Cc1c(Cl)cc(-c2cnco2)cc1-c1ccnc(C#N)n1,IJLGZJCMCMWWCF-UHFFFAOYSA-N
rxn:4:202891:223328,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2)cnc1C#N,TYGMMTDRQKNCGP-UHFFFAOYSA-N
rxn:4:192400:229157,COc1ccc(-c2ccnc(C#N)n2)cc1-c1cnco1,OMOWODAFJNWNCG-UHFFFAOYSA-N
rxn:4:212256:226885,Cc1cc(-c2cc(C(F)(F)F)cc(Cl)c2F)c2nc(Cl)ncc2c1,SUZARTCNJLMLDH-UHFFFAOYSA-N
rxn:4:192779:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1-c1ccc(Cl)cc1,KFCBNLJBPWYHJH-UHFFFAOYSA-N
rxn:4:212255:227780,Cc1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)c2nc(Cl)ncc12,NOCLZWNHERVYTJ-UHFFFAOYSA-N
rxn:4:220838:226326,N#Cc1nc2[nH]ncc2cc1-c1cccc(C2(C#N)CC2)c1F,FASKZYPIZNCGKW-UHFFFAOYSA-N
rxn:4:202849:227861,COC(=O)c1cc(-c2cnc3c(c2)CCCC3)c(C#N)[nH]1,FIFKLACQDQPJRK-UHFFFAOYSA-N
rxn:4:182078:229157,Cc1cccc(-c2cc(-c3ccnc(C#N)n3)cc(C)c2F)c1,RHPNNGCHTOJQPA-UHFFFAOYSA-N
rxn:4:217551:228165,CCOc1ccc(F)c(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1,OMFKNYBMZJLOOR-UHFFFAOYSA-N
rxn:4:191800:223385,COc1cc(F)c(-c2cc(C=NO)ccc2Cl)cc1[N+](=O)[O-],DYZXJSZTBNMISC-UHFFFAOYSA-N
rxn:4:198797:222394,O=C(N[C@H]1CC[C@H](O)CC1)c1ccc(-c2cc(F)c3ccnc(Cl)c3c2)cc1,KRJJGQPORVZPFT-QAQDUYKDSA-N
rxn:4:188744:228735,COc1cc(-c2c(C)cncc2OC)ccc1C=C[N+](=O)[O-],BCWMOOOKICQUFQ-UHFFFAOYSA-N
rxn:4:202849:227343,COC(=O)c1cc(C)cc(-c2cc(C(=O)OC)[nH]c2C#N)c1,QVSWXIQHSIGILW-UHFFFAOYSA-N
rxn:4:188616:227177,CCOc1cc(-c2cccc3ccnc(Cl)c23)c(Cl)cc1[N+](=O)[O-],CCRRDWYRTJXLSW-UHFFFAOYSA-N
rxn:4:211951:227798,Cc1cc2c(-c3ccc(Cl)c([N+](=O)[O-])c3F)c[nH]c2cn1,BAEKGSZTYCTDCV-UHFFFAOYSA-N
rxn:4:196433:228887,Cc1cc(-c2cc(C#N)ncc2Cl)cc(-c2cnco2)c1F,DQOBGBBYJPNSKN-UHFFFAOYSA-N
rxn:4:217341:227617,Cc1cn(-c2csc(-c3c[nH]c4ncc([N+](=O)[O-])cc34)c2)cn1,TWRZGXJPRJOYTC-UHFFFAOYSA-N
rxn:4:214432:226337,CCCn1nc(-c2cc(C3CC3)cc(C#N)c2Cl)cc1[N+](=O)[O-],VCYFQENWTUVTDY-UHFFFAOYSA-N
rxn:4:181147:226043,COc1c(F)cc(Cl)c(-c2ccc(SC)c(F)c2Cl)c1[N+](=O)[O-],WRZFSFJZPAILNC-UHFFFAOYSA-N
rxn:4:191392:228092,CCN(CC)c1csc(-c2cncc(C(=O)C(F)(F)F)c2)c1,BIDBEDCYFQUIFY-UHFFFAOYSA-N
rxn:4:217341:227763,COc1cc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c(F)c(F)c1Cl,PIVGCWHEUNDQLB-UHFFFAOYSA-N
rxn:4:188318:226433,COC(=O)Cc1ccnc(-c2cc(C)cc(-c3cncs3)c2)c1,PFNOIDYYPSBSLL-UHFFFAOYSA-N
rxn:4:191914:228542,CCCCc1ccc(-c2cnc(F)c(C(=O)CC)c2)s1,BJXKPGLJVBCFMY-UHFFFAOYSA-N
rxn:4:205163:227656,CCOc1nc(Cl)ncc1-c1cc(N2CCOCC2)cs1,QXUWSBNQPJHZBL-UHFFFAOYSA-N
rxn:4:200130:229076,COC(=O)Cc1cc(-c2sc(C#N)cc2C)c(C#N)c([N+](=O)[O-])c1,WVUJKMBQWGUCEI-UHFFFAOYSA-N
rxn:4:179589:229157,CCOc1cc(C)c(F)c(-c2ccnc(C#N)n2)c1,CYOIQWGKCANBJX-UHFFFAOYSA-N
rxn:4:217341:226545,CCCOc1c(Cl)ccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c1F,VWCRAHRHRLPYBH-UHFFFAOYSA-N
rxn:4:211350:223191,CNS(=O)(=O)c1ccc(-c2csc3cnc(Cl)nc23)cc1F,JBLMEIZJUNLDOP-UHFFFAOYSA-N
rxn:4:198977:227686,COc1ccc(-c2cc(C)cc3ncccc23)cc1[N+](=O)[O-],ZYWVFKWMXICHNF-UHFFFAOYSA-N
rxn:4:179005:226340,COCc1ccc(F)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1,SDOHEMMWLLRICR-UHFFFAOYSA-N
rxn:4:217500:225011,Cc1c[nH]c2c(C#N)nc(-c3cccc(C4(C#N)CCCC4)c3F)cc12,PLOFIMIGRVFXCN-UHFFFAOYSA-N
rxn:4:188185:228711,Cc1cnc(C#N)c(-c2ccc([N+](=O)[O-])c(OC(F)F)c2F)c1,XQKQIDPWZVYSFS-UHFFFAOYSA-N
rxn:4:196177:229009,Cc1cc(S(N)(=O)=O)cc(-c2cc(C3CC3)cs2)c1F,JCLVRSJLBXHIBQ-UHFFFAOYSA-N
rxn:4:217275:226773,COC(=O)c1c(Cl)ccc(-c2cc3cc[nH]c3nc2C#N)c1F,VQUKCDRKIQTQQN-UHFFFAOYSA-N
rxn:4:185770:227668,COc1c(F)cc(-c2ccc(OCCON)c(Cl)c2)c(C)c1F,BCECBHCZTWNYIM-UHFFFAOYSA-N
rxn:4:205115:227878,CCCCCc1ccc(-c2cnc(C#N)cc2OC)s1,XNRYUAOACHTSDJ-UHFFFAOYSA-N
rxn:4:215391:228819,Cc1cc(Cl)cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1F,WUNNCMZHXOIVTI-UHFFFAOYSA-N
rxn:4:217293:228354,N#Cc1cnc2[nH]cc(-c3ccc(-n4ccnc4)s3)c2c1Cl,QKSMVGUTLOMPSG-UHFFFAOYSA-N
rxn:4:209944:229009,COc1ncc2scc(-c3cc(C4CC4)cs3)c2n1,FOYVQCKLBFYHKM-UHFFFAOYSA-N
rxn:4:217328:227577,CCOc1cc(-c2cncc3[nH]cc([N+](=O)[O-])c23)cc(Cl)c1F,MJCUSQFNTKTEIB-UHFFFAOYSA-N
rxn:4:207590:229009,O=C(c1cncc(-c2cc(C3CC3)cs2)c1)N1CC2COCC2C1,UOLQUBFPSGQQMD-UHFFFAOYSA-N
rxn:4:217293:226429,CC1CCCN(c2ccc(-c3c[nH]c4ncc(C#N)c(Cl)c34)s2)C1,QRBGURISOLHAFN-UHFFFAOYSA-N
rxn:4:211982:227794,Cn1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2ccncc21,HFGWOWUWTNDXLH-UHFFFAOYSA-N
rxn:4:195608:226029,CCOc1c(F)c(F)c(-c2cc(C)cc([N+](=O)[O-])c2Cl)c(F)c1F,XRDKTPSPKZOAMT-UHFFFAOYSA-N
rxn:4:188039:227787,N#CCSc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1,KDHXWZUZMXIOTC-UHFFFAOYSA-N
rxn:4:183062:229157,N#Cc1nccc(-c2cc(Cl)c3c(c2)OCCCO3)n1,UHFSTRAEMCYKFH-UHFFFAOYSA-N
rxn:4:188595:228758,CCOc1c(Cl)cc(-c2cc(C)cnc2SC)cc1[N+](=O)[O-],OOYJDCDYRPCZKO-UHFFFAOYSA-N
rxn:4:218003:224797,CCCCOc1c(F)c(F)c(-c2c[nH]c3cncnc23)c(F)c1F,UQNNRHHWGVAUJM-UHFFFAOYSA-N
rxn:4:210095:229334,N#Cc1nccc2c(F)cc(-c3cnoc3)cc12,SGIDXXFMDGFNOH-UHFFFAOYSA-N
rxn:4:217043:229009,Clc1ncc(-c2cc(C3CC3)cs2)c(N2CCCC2)n1,LQOCZTHQMJJGNE-UHFFFAOYSA-N
rxn:4:217291:228563,CC(C)Cc1csc(-c2c[nH]c3nc(C#N)c(Cl)cc23)c1,JIDWDTFSXVQWHL-UHFFFAOYSA-N
rxn:4:202849:227787,COC(=O)c1cc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c(C#N)[nH]1,CHYBOGNXKRCGFA-UHFFFAOYSA-N
rxn:4:191398:228351,O=C(c1cc(-c2cc(-n3ccnc3)cs2)cnc1F)C(F)F,KENOWKBUYZJRQW-UHFFFAOYSA-N
rxn:4:203107:224981,CN(C)S(=O)(=O)Oc1cncc(-c2cc(C3CC3)cc(-n3ccnc3)c2)c1,RVEJZVVRARSGBQ-UHFFFAOYSA-N
rxn:4:216366:228384,N#Cc1n[nH]cc1-c1ccc(-c2nccs2)s1,MDDSPQFMQCDSRA-UHFFFAOYSA-N
rxn:4:211902:227798,Cc1cn2c(-c3ccc(Cl)c([N+](=O)[O-])c3F)cccc2n1,BIQATSQMKWGVQH-UHFFFAOYSA-N
rxn:1:55769:23567,NNC(=O)c1ccc(C2CC2Cn2cc(-c3sc4c(I)cncc4c3N)nn2)s1,XZHKREGUTYQIFP-UHFFFAOYSA-N
rxn:1:58014:23567,Cc1n[nH]c2cc(CCCn3cc(-c4sc5c(I)cncc5c4N)nn3)ccc12,LMHGVNPFCAFTSF-UHFFFAOYSA-N
rxn:1:62565:23328,O=C(Cl)c1cn(-c2ccnc3[nH]cc(I)c23)nn1,UFJYBHQONRFXJA-UHFFFAOYSA-N
rxn:1:43741:17611,CC(O)n1nc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1C1CC1,XSOMDJQJKVZZRA-UHFFFAOYSA-N
rxn:1:59035:22633,NCc1cnn(-c2ccc(-c3cn(CCCCc4ccc(Cl)cc4N)nn3)cc2)c1I,BTXGOKRGRRZPCE-UHFFFAOYSA-N
rxn:1:50076:39255,Nc1nnc(Cl)cc1C1C(Cn2cc(CN=C=S)nn2)C1(F)F,MXTQXYWMANUNTH-UHFFFAOYSA-N
rxn:1:50325:37755,N#Cc1ccc(Cl)cc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,IQYPPHHJQKFSPF-UHFFFAOYSA-N
rxn:1:53000:39255,Cc1cc(C2CC2CCn2cc(CN=C=S)nn2)cc([N+](=O)[O-])c1N,PSMDXKSHUVCCBT-UHFFFAOYSA-N
rxn:1:44604:22633,NCc1cnn(-c2ccc(-c3cn(CCC#Cc4cnc5[nH]ncc5c4)nn3)cc2)c1I,GVYMKBOGNNWJEX-UHFFFAOYSA-N
rxn:1:52635:17748,O=C1Nc2c(I)cc(-c3cn(CCC4CC4c4c[nH]c5cc(F)ccc45)nn3)cc2C12CC2,RHZBWZLBFLTSEI-UHFFFAOYSA-N
rxn:1:44559:23567,N#Cc1ccc(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1O,GMUJATVSYXFIQC-UHFFFAOYSA-N
rxn:1:47485:38973,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3ccc(I)cc3)nn2)c(Cl)c1,SLWPQTAUZRFUHT-UHFFFAOYSA-N
rxn:1:40448:32437,NNC(=O)c1ccc(C=CCn2cc(-c3csc4cncc(C=O)c34)nn2)s1,PHJBQMBMEWUIAT-UHFFFAOYSA-N
rxn:1:55769:31210,N#Cc1ccc(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)c(F)c1F,PYGKQQQSDFJJNI-UHFFFAOYSA-N
rxn:1:50325:31503,N#Cc1ccc(Cl)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)c1,ZSSGFOGFYMKZHL-UHFFFAOYSA-N
rxn:1:46123:22637,COc1cc(-c2cn(CCC=Cc3cnc4cc[nH]c4c3)nn2)ccc1-n1ncc(CN)c1I,RMRBHZQPGSQPHD-UHFFFAOYSA-N
rxn:1:50325:38610,Cc1nc(C)c(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)s1,JCWZSJWRJXGKMN-UHFFFAOYSA-N
rxn:1:44511:22761,OC(CCl)Cn1cc(-c2cncc(-n3nc(C4CCC4)c(I)c3I)c2)nn1,JPWOQJQTSFKMGH-UHFFFAOYSA-N
rxn:1:61784:32689,Oc1cncc(Cl)c1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,WCVULJQQZJBOOG-UHFFFAOYSA-N
rxn:1:62565:32170,Cc1cc(N)c(-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)cc1Cl,YZDJYKPSOWXSBR-UHFFFAOYSA-N
rxn:1:62565:28354,CSC(C)(C)c1cn(-c2ccnc3[nH]cc(I)c23)nn1,AFTHYYCRMWTXLN-UHFFFAOYSA-N
rxn:1:60057:3598,N#Cc1cc(Cl)cc(I)c1OCc1cn(Cc2c(F)cncc2Cl)nn1,SCBIAALEMGCGQL-UHFFFAOYSA-N
rxn:1:59278:22859,CCCc1cc(I)n(-c2cncc(-c3cn(CC(F)(F)CO)nn3)c2)n1,OEIULNXQXUHMON-UHFFFAOYSA-N
rxn:1:52672:103,Nc1c(-c2cn(CCC3CC3c3ccc4c(c3)C(=O)NC4)nn2)sc2ccncc12,KEDNSADAHDNPFQ-UHFFFAOYSA-N
rxn:1:54366:103,Nc1c(-c2cn(CCC3C(c4ccc5c(c4)C(=O)NC5)C3(F)F)nn2)sc2ccncc12,ZWCZODHSCSOCQZ-UHFFFAOYSA-N
rxn:1:59405:103,Nc1c(-c2cn(CCCCc3ccc4c(c3)C(=O)NC4)nn2)sc2ccncc12,PXIVDHABZWIGOM-UHFFFAOYSA-N
rxn:1:44222:38154,Cc1cc(O)c(I)c(-c2cn(CCC#Cc3cccc(N)c3O)nn2)c1,AOJROJIASILHNR-UHFFFAOYSA-N
rxn:1:48333:38154,Cc1cc(O)c(I)c(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)c1,DIALOFRAUWTMMW-UHFFFAOYSA-N
rxn:1:40448:948,NNC(=O)c1ccc(C=CCn2cc(CNc3nc(Cl)ncc3F)nn2)s1,CDMCYWNNGPZTAC-UHFFFAOYSA-N
rxn:1:61807:22794,CC(C)Cc1nn(-c2cncc(-c3cn(Cc4ncno4)nn3)c2)c(Cl)c1I,DIIFJPHFMJZWQY-UHFFFAOYSA-N
rxn:1:44020:23567,Nc1c(-c2cn(CCC#Cc3ccc(F)cc3O)nn2)sc2c(I)cncc12,IIVWKUUAGHVKSZ-UHFFFAOYSA-N
rxn:1:50325:31374,NNC(=O)c1ccc(C2C(Cn3cc(-c4cc(N)cnc4F)nn3)C2(F)F)s1,AHJZEROAFWDMKY-UHFFFAOYSA-N
rxn:1:59985:31427,Nc1ncc([N+](=O)[O-])cc1-c1cn([C@@H]2CC[C@H]2I)nn1,JFBPRGGYIHCDRG-PSASIEDQSA-N
rxn:1:59013:22752,O=S(=O)(c1ccccc1F)n1cc(-c2cncc(-n3nc(C4CCC4)c(Cl)c3Cl)c2)nn1,XYFXLTVOQJQDHB-UHFFFAOYSA-N
rxn:1:55769:6439,Cn1cc(-c2csc(-c3cn(CC4CC4c4ccc(C(=O)NN)s4)nn3)c2)cn1,IJFCZFYPGCVONK-UHFFFAOYSA-N
rxn:1:43741:15383,COc1cc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1-n1cc(N)cn1,BJPJVTNUZPVBAA-UHFFFAOYSA-N
rxn:1:41152:23567,Nc1cc(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)ccc1C(F)(F)F,DCYZDLKWOJPRKE-UHFFFAOYSA-N
rxn:1:45005:23567,Cc1c(C#CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cnc(N)c1[N+](=O)[O-],CTVKQPBLVHPXPT-UHFFFAOYSA-N
rxn:1:62274:22861,CCCc1nn(-c2cncc(-c3cn(OCC(O)CO)nn3)c2)c(I)c1Cl,ACAGXNUAQCXZMH-UHFFFAOYSA-N
rxn:1:59368:22633,NCc1cnn(-c2ccc(-c3cn(CCCCc4c[nH]c5cc(Cl)ccc45)nn3)cc2)c1I,PZCHLDIAMNFIEZ-UHFFFAOYSA-N
rxn:1:47136:1517,Nc1cccc(C(O)C(O)Cn2cc(-c3cccc(I)c3)nn2)c1F,JFBOTDSHDDKKCG-UHFFFAOYSA-N
rxn:1:50325:31365,Cc1cc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)cc(F)n1,JQGZWAMYVDULFT-UHFFFAOYSA-N
rxn:1:61592:7846,Cc1cc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)c(F)cc1Cl,USGZXBWACSTFHE-QWHCGFSZSA-N
rxn:1:46761:22637,COc1cc(-c2cn(CCC=Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1-n1ncc(CN)c1I,YGEPDQPHCBBKRT-UHFFFAOYSA-N
rxn:1:59476:103,Nc1c(-c2cn(CCCCc3ccc4c(=O)[nH]cnc4c3)nn2)sc2ccncc12,SNCMRNARRIPZGD-UHFFFAOYSA-N
rxn:1:48282:173,Cc1ccc(F)c(C(O)C(O)Cn2cc(-c3ccc(N)c(Cl)c3Cl)nn2)c1F,CLTBAXJOJCHGCT-UHFFFAOYSA-N
rxn:1:61784:18229,Cc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1N,RCBLMEZJIJEUNN-UHFFFAOYSA-N
rxn:1:52633:6215,Clc1ccc2c(C3CC3CCn3cc(-c4cc(N5CCCC5)ncn4)nn3)c[nH]c2c1,KQKDTEQQMUPUBU-UHFFFAOYSA-N
rxn:1:62565:1401,CC(O)(c1cn(-c2ccnc3[nH]cc(I)c23)nn1)C(F)(F)F,ZQVGBZWZLYXJKJ-UHFFFAOYSA-N
rxn:1:52633:16445,Cc1cccn2c(=O)nc(SCc3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)nc12,OOFDDXBTPUZPRQ-UHFFFAOYSA-N
rxn:1:52633:1674,Clc1ccc2c(C3CC3CCn3cc(-c4ccc(I)o4)nn3)c[nH]c2c1,KDZCSZVRHFJDPG-UHFFFAOYSA-N
rxn:1:61784:9210,CC1(C)CC(O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCO1,BPASDIUCWUKDEY-UHFFFAOYSA-N
rxn:1:52633:246,Clc1ccc2c(C3CC3CCn3cc(-c4cncc(OCC5CCC5)c4)nn3)c[nH]c2c1,ABNMIIMCJZNODI-UHFFFAOYSA-N
rxn:1:61784:2130,Nc1cccc(C(=O)c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)n1,NRBAQHRIKRZBRP-UHFFFAOYSA-N
rxn:1:52633:31526,Clc1ccc2c(C3CC3CCn3cc(-c4cc(I)cc(I)c4)nn3)c[nH]c2c1,VJIBOKHXMUINCX-UHFFFAOYSA-N
rxn:1:62688:23133,Oc1ccc2[nH]cc(C3(c4cn(-c5cc(I)cc(I)c5I)nn4)CC3)c2c1,OLWICBCFZFTRGK-UHFFFAOYSA-N
rxn:1:62555:19096,Fc1ccc(I)c(Cn2nccc2-c2cn(-c3ccnc4[nH]cc(Cl)c34)nn2)c1,DVLYIOMHMGYPGA-UHFFFAOYSA-N
rxn:1:62688:25683,Cc1c(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)cnn1C,FCHLRMWQVDBJMJ-UHFFFAOYSA-N
rxn:1:50325:19440,NNC(=O)c1ccc(C2C(Cn3cc(-c4cnn(Cc5cccc(F)c5Cl)c4)nn3)C2(F)F)s1,GXAHEQCZGUHEMS-UHFFFAOYSA-N
rxn:1:62688:32689,Oc1cncc(Cl)c1-c1cn(-c2cc(I)cc(I)c2I)nn1,ZLPDKKGKJPESDV-UHFFFAOYSA-N
rxn:1:62688:23095,O=C1CCC(CC(F)F)(c2cn(-c3cc(I)cc(I)c3I)nn2)N1,MBUMRPGSMVFWSH-UHFFFAOYSA-N
rxn:1:49432:22713,CC(C)c1nn(-c2cncc(-c3cn(C4(CI)CCNC4)nn3)c2)c(Cl)c1I,HRQPTWSNBDVUBP-UHFFFAOYSA-N
rxn:1:53420:22720,CC(C)c1nn(-c2cncc(-c3cn(Cc4ncoc4C(F)F)nn3)c2)c(I)c1Cl,SZNFXJIHKBRMSL-UHFFFAOYSA-N
rxn:1:61784:2480,CC1CCCC1(C=O)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,KKMHFVBOGDKLNR-UHFFFAOYSA-N
rxn:1:49432:25271,O=Cc1cc(I)c(OCc2cn(C3(CI)CCNC3)nn2)c(I)c1,DZGULPRBNPFKKB-UHFFFAOYSA-N
rxn:1:52633:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)cc21,MEFZCGLSAAKMLW-UHFFFAOYSA-N
rxn:1:52633:6248,C[C@H]1CNCCN1c1cc(-c2cn(CCC3CC3c3c[nH]c4cc(Cl)ccc34)nn2)ncn1,BAIYZOKEJHDYMF-LYGPFTKASA-N
rxn:1:55769:7692,CCc1cc2c(-c3cn(CC4CC4c4ccc(C(=O)NN)s4)nn3)ncnc2s1,KRKDGUKUFVGUJQ-UHFFFAOYSA-N
rxn:1:40867:22741,COC(=O)C1(n2cc(-c3cncc(-n4nc(C5CC5)c(I)c4I)c3)nn2)CC1,RNPNKPWWKODCQV-UHFFFAOYSA-N
rxn:1:59985:24034,OC(c1cn([C@@H]2CC[C@H]2I)nn1)C(F)(F)F,KYFAPQNUWMZFEN-WETFRILZSA-N
rxn:1:59013:22689,CCc1nn(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4F)nn3)c2)c(N)c1I,ANKPRUVRPWZTJC-UHFFFAOYSA-N
rxn:1:50325:39372,Cc1cc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)sc1C,KKBQSVOBBNURKO-UHFFFAOYSA-N
rxn:1:59225:22730,O=S(=O)(c1cccc(Cl)c1Cl)n1cc(-c2cncc(-n3nc(C4CC4)cc3Cl)c2)nn1,AKNDLMHCJJBAMG-UHFFFAOYSA-N
rxn:1:45993:39924,CNc1ccc(-c2cn(CCC=Cc3ccc(N)c(C)c3Cl)nn2)nn1,AJQKNIXNLQXJCY-UHFFFAOYSA-N
rxn:1:55347:23567,Nc1cccc(C2CC2Cn2cc(-c3sc4c(I)cncc4c3N)nn2)c1N,OGZOZQVCXVMPTA-UHFFFAOYSA-N
rxn:1:56569:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cc(C(=O)O)c(N)cc4F)nn3)cc21,ULNDELNRSZZUGO-UHFFFAOYSA-N
rxn:1:45156:22633,NCc1cnn(-c2ccc(-c3cn(CCC#Cc4ccc([N+](=O)[O-])c5cnccc45)nn3)cc2)c1I,XKVQPTRUMYEDKE-UHFFFAOYSA-N
rxn:1:55769:17924,NNC(=O)c1ccc(C2CC2Cn2cc(-c3ccc(-n4ncnc4I)cc3)nn2)s1,MIYCVPZHQXBQLI-UHFFFAOYSA-N
rxn:1:43739:22633,NCc1cnn(-c2ccc(-c3cn(CC#Cc4ccnc5cc(Cl)ccc45)nn3)cc2)c1I,MONMFENBTPVNFO-UHFFFAOYSA-N
rxn:1:62565:28859,CNCCC1C(c2ccccc2-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)C1(F)F,AXKFPQUDRFUBJI-UHFFFAOYSA-N
rxn:1:56383:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cnc(N)c(C(=O)O)n4)nn3)cc21,LSOIFATZXJSZRB-UHFFFAOYSA-N
rxn:1:50325:31229,NNC(=O)c1ccc(C2C(Cn3cc(-c4cc(Cl)cn5cncc45)nn3)C2(F)F)s1,LYEPDHXVYDFFFQ-UHFFFAOYSA-N
rxn:1:47489:14360,Nc1cc(F)c(C(O)C(O)Cn2cc(-c3ccc(I)c(F)c3F)nn2)c(F)c1,OOTDAVXFEWWGNM-UHFFFAOYSA-N
rxn:1:49427:22693,CCCOCn1cc(-c2cncc(-n3nc(CC)c(I)c3Cl)c2)nn1,SMPGDDLAUPDTRN-UHFFFAOYSA-N
rxn:1:61784:15352,COc1cc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)ccc1-n1nccc1CN,MXHGBMMAOFSOGF-UHFFFAOYSA-N
rxn:1:58861:22713,CC(C)c1nn(-c2cncc(-c3cn(S(=O)(=O)c4cn(C)cn4)nn3)c2)c(Cl)c1I,PJUXBAHPEITNLL-UHFFFAOYSA-N
rxn:1:45657:11753,NCC(O)c1cn(Cc2cc3c(I)cccc3nc2Cl)nn1,LRIUSQMBJOLPEJ-UHFFFAOYSA-N
rxn:1:45526:5571,Clc1nc2cccc(Cl)c2cc1Cn1cc(C2(Oc3ccccc3I)CCCCC2)nn1,VXFHIGWYQGDWCF-UHFFFAOYSA-N
rxn:1:61784:28340,CC(C)C(C)(C)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,OIAOPLSYYZRWPD-UHFFFAOYSA-N
rxn:1:45526:6348,O=C(Cl)OC1(c2cn(Cc3cc4c(Cl)cccc4nc3Cl)nn2)CCOC1,LDKWSLCKINRUPA-UHFFFAOYSA-N
rxn:1:59891:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4CC[C@@H](C(=O)OC)C[C@@H]4O)nn3)c2)c(I)c1I,JACSEFRMIPGWAD-PJSAGSTRSA-N
rxn:1:65438:31786,NC(CCO)c1cn(Cc2ccc(I)c(Cl)c2)nn1,VMMLGJIEVJDBFU-UHFFFAOYSA-N
rxn:1:45460:6349,COc1ccc2nc(Cl)c(Cn3cc(C4(OC(=O)Cl)CCCC4)nn3)cc2c1,YWZYHQKKNQUKST-UHFFFAOYSA-N
rxn:1:45526:5683,Oc1ccc(OC2(c3cn(Cc4cc5c(Cl)cccc5nc4Cl)nn3)CCCCC2)cc1,BJLJIDHPQWUFHS-UHFFFAOYSA-N
rxn:1:61784:3726,OCCC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC1,MTDINFMYAKHRCV-UHFFFAOYSA-N
rxn:1:61784:11984,NCCc1ccc(-c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)cc1,GJICYERLRGOBIF-UHFFFAOYSA-N
rxn:1:62565:6562,CNCC(F)CCc1cn(-c2ccnc3[nH]cc(I)c23)nn1,MXUJDIBRVVTKMF-UHFFFAOYSA-N
rxn:1:50472:20529,NC(=O)c1ccc(C2C(Cn3cc(-c4cc(Cl)cnc4N)nn3)C2(F)F)cc1,NBSCPGHBXYNJHI-UHFFFAOYSA-N
rxn:1:61784:3659,CC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCNC1,FAMIDUGCIKVEEE-UHFFFAOYSA-N
rxn:1:49421:22801,CC(C)Cc1nn(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)c(I)c1Cl,IWOQPGPMPFDIQS-PKOBYXMFSA-N
rxn:1:61784:1404,CNC(Cc1ccc(F)cc1)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,BADUQGDITXWYBD-UHFFFAOYSA-N
rxn:1:61268:22862,CCCc1nn(-c2cncc(-c3cn(C4CN(C5CCC5)C4)nn3)c2)c(I)c1I,UQROPHXDQMWHTP-UHFFFAOYSA-N
rxn:1:49421:22718,CC(C)c1cc(I)n(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)n1,CTCVIFIAAUIHEZ-PKOBYXMFSA-N
rxn:1:61784:8535,C[C@H](N)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HKVPPASCLPHYFY-ZETCQYMHSA-N
rxn:1:49437:480,FC(F)(F)OC(F)(c1cn(C2(CI)CCNCC2)nn1)C(F)(F)F,UXBHIDQFCNHFAW-UHFFFAOYSA-N
rxn:1:61784:23281,C[C@@H](N)Cc1cn(-c2ccc3[nH]nc(I)c3c2)nn1,HKVPPASCLPHYFY-SSDOTTSWSA-N
rxn:1:60047:6341,Cc1ccc(N)cc1-n1cc(C2(OC(=O)Cl)CCSC2)nn1,CZFZLLMWEPXFGH-UHFFFAOYSA-N
rxn:1:43678:6187,OC1(c2cn(CC#Cc3ccnc(Cl)c3Cl)nn2)CCSC1,BKSNXOUWBUQLPR-UHFFFAOYSA-N
rxn:1:42304:6187,OC1(c2cn(CC#Cc3c(Cl)cncc3Cl)nn2)CCSC1,RZIZKKPDDJARJA-UHFFFAOYSA-N
rxn:1:48333:11721,OC(Cn1cc(-c2ccc3c(c2)CCN3)nn1)C(O)c1c(F)cccc1I,HIBPQFOHTPDRIG-UHFFFAOYSA-N
rxn:1:61784:18873,CC(c1cc(O)ccc1F)n1nccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,ZMHNZMXEMQXOFW-UHFFFAOYSA-N
rxn:1:59234:22661,CSc1cnn(-c2cncc(-c3cn(CCCCc4cc(N)c(C)cc4F)nn3)c2)c1I,DSEZJYPBRJKMFE-UHFFFAOYSA-N
rxn:1:61784:18901,CC(c1ccc(O)cc1F)n1nccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,NDLILXGJSSICIR-UHFFFAOYSA-N
rxn:1:60198:1398,CCC(O)(C=CCl)c1cn(-c2c(I)ccnc2F)nn1,TWYZMOPDQFUITO-UHFFFAOYSA-N
rxn:1:50325:488,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccc(F)c(C=O)c4)nn3)C2(F)F)s1,XNDJEQDPRXLKJL-UHFFFAOYSA-N
rxn:1:59077:1394,OC1(c2cn(CCCCc3c(Cl)cncc3Cl)nn2)CSC1,IBCBKVOIOFFTEP-UHFFFAOYSA-N
rxn:1:59234:22653,Cc1cc(F)c(CCCCn2cc(-c3cncc(-n4ncc(C#N)c4I)c3)nn2)cc1N,QTZFFURTIRHSLH-UHFFFAOYSA-N
rxn:1:41723:6342,O=C(Cl)OC1(c2cn(-c3ccc(F)cc3I)nn2)CCC2(CC1)OCCO2,MWPMMZBITGCVQN-UHFFFAOYSA-N
rxn:1:49382:6341,N#Cc1ccc(Cl)cc1-n1cc(C2(OC(=O)Cl)CCSC2)nn1,DIAXWWHVVHHYKF-UHFFFAOYSA-N
rxn:1:55769:3002,NNC(=O)c1ccc(C2CC2Cn2cc(-c3sccc3Cl)nn2)s1,FYBKOCHYLUWUQX-UHFFFAOYSA-N
rxn:1:59075:22653,Cc1ccc(CCCCn2cc(-c3cncc(-n4ncc(C#N)c4I)c3)nn2)cc1N,BPYGMITUZCEBTD-UHFFFAOYSA-N
rxn:1:42445:22738,CCOC(=O)C(F)(F)n1cc(-c2cncc(-n3nc(C4CC4)cc3I)c2)nn1,CBCRZHIDYMWGOG-UHFFFAOYSA-N
rxn:1:46761:22343,COc1cc(-c2cn(CCC=Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1-n1ncc(OC)c1I,MEIYVPXDMBSIID-UHFFFAOYSA-N
rxn:1:59267:38608,Nc1cc(Cl)c(CCCCn2cc(-c3ccc(N)nc3)nn2)c(Cl)c1,DCRKNXHUMWUXLN-UHFFFAOYSA-N
rxn:1:45983:17748,NCc1cc(F)ccc1C=CCCn1cc(-c2cc(I)c3c(c2)C2(CC2)C(=O)N3)nn1,PRTNVEBENICWAB-UHFFFAOYSA-N
rxn:1:52753:22802,CC(C)Cc1nn(-c2cncc(-c3cn(Cc4ccco4)nn3)c2)c(I)c1I,VCYLIVYERJJLAK-UHFFFAOYSA-N
rxn:1:55769:2842,Cc1cc(-c2cn(CC3CC3c3ccc(C(=O)NN)s3)nn2)cc(Cl)n1,GGEXGEZEVXGMIG-UHFFFAOYSA-N
rxn:1:42445:22701,CCOC(=O)C(F)(F)n1cc(-c2cncc(-n3nc(CC)c(I)c3I)c2)nn1,OGMNSOQIJFKCSG-UHFFFAOYSA-N
rxn:1:41476:31811,CC(N)c1ccc(-c2cn(CC=Cc3ccc4ncc([N+](=O)[O-])c(O)c4c3)nn2)cc1Cl,MGSDCIWGWKATHS-UHFFFAOYSA-N
rxn:1:52121:23454,OCc1ccnc(C2CC2CCn2cc(-c3c(Cl)ncc4c3CCCCCC4)nn2)c1,GTPXOIQYTAKVTP-UHFFFAOYSA-N
rxn:1:56480:23567,Nc1c(-c2cn(CC3CC3c3ccc(C(F)(F)F)cc3O)nn2)sc2c(I)cncc12,YZKDMMYVPIEFJF-UHFFFAOYSA-N
rxn:1:59226:23567,Cc1cc(N)c(N)cc1CCCCn1cc(-c2sc3c(I)cncc3c2N)nn1,ASINXSGNTZFUKP-UHFFFAOYSA-N
rxn:1:50325:1885,NNC(=O)c1ccc(C2C(Cn3cc(-c4ccc(N)c([N+](=O)[O-])c4)nn3)C2(F)F)s1,BURHCLLHWWSUAC-UHFFFAOYSA-N
rxn:1:52987:39255,Nc1cc(Cl)c(C2CC2CCn2cc(CN=C=S)nn2)cc1[N+](=O)[O-],NNEAOSBMCWFLNB-UHFFFAOYSA-N
rxn:1:52474:39255,Nc1ccc(C2CC2CCn2cc(CN=C=S)nn2)c(Cl)c1Cl,LYAABYOLZYNRBF-UHFFFAOYSA-N
rxn:1:60111:7247,Nc1ncc(Cl)nc1-c1cn(I)nn1,WTEZYPFIKPPWRZ-UHFFFAOYSA-N
rxn:1:61784:32389,COC(=O)C1OCCCC1(O)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,BXLSTLPPJCZODO-UHFFFAOYSA-N
rxn:1:50325:22261,NNC(=O)c1ccc(C2C(Cn3cc(-c4oncc4C4CC4)nn3)C2(F)F)s1,MGWWBBYMKFEGCW-UHFFFAOYSA-N
rxn:1:45105:22637,COc1cc(-c2cn(CCC#Cc3ccc4ncn(C)c(=O)c4c3)nn2)ccc1-n1ncc(CN)c1I,KMEZIQADMKGESZ-UHFFFAOYSA-N
rxn:1:61753:22718,CC(C)c1cc(I)n(-c2cncc(-c3cn(C4COCC4(F)F)nn3)c2)n1,VCCZSHFMQRVKGT-UHFFFAOYSA-N
rxn:1:51581:22741,CCOCCn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,LLOOBWVZYLASMV-UHFFFAOYSA-N
rxn:1:43595:31372,CNCCc1ccc(-c2cn(CC#Cc3ccc4ncc([N+](=O)[O-])c(O)c4c3)nn2)cc1Cl,HGYAHYBHVQDQEZ-UHFFFAOYSA-N
rxn:1:44633:22637,COc1cc(-c2cn(CCC#Cc3cnc4ccccc4n3)nn2)ccc1-n1ncc(CN)c1I,NZFVWAQKCZWTTA-UHFFFAOYSA-N
rxn:1:50325:8679,Cc1cc(Cl)cnc1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,BEIDVEHURVFUFK-UHFFFAOYSA-N
rxn:1:50325:31765,N#Cc1cc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)cs1,VFYUXTFOOZGICA-UHFFFAOYSA-N
rxn:1:59506:103,Nc1ncnc2ccc(CCCCn3cc(-c4sc5ccncc5c4N)nn3)cc12,MNFJCMDMUWKDFY-UHFFFAOYSA-N
rxn:1:49437:22859,CCCc1cc(I)n(-c2cncc(-c3cn(C4(CI)CCNCC4)nn3)c2)n1,BGKJLQJELHTGEL-UHFFFAOYSA-N
rxn:1:60372:5592,Cc1ccnc(Cl)c1-n1cc(C2(Oc3ccc(I)cc3)CCCC2)nn1,QBTCCTZHBSYITC-UHFFFAOYSA-N
rxn:1:46183:22637,COc1cc(-c2cn(CCC=Cc3cnc4ccccc4c3)nn2)ccc1-n1ncc(CN)c1I,XABGAKYRQKSYFT-UHFFFAOYSA-N
rxn:1:50325:39046,NNC(=O)c1ccc(C2C(Cn3cc(-c4c(N)ncc([N+](=O)[O-])c4Cl)nn3)C2(F)F)s1,KFFJRBLECMMGGC-UHFFFAOYSA-N
rxn:1:46541:22637,COc1cc(-c2cn(CCC=Cc3ccc4nccc(Cl)c4c3)nn2)ccc1-n1ncc(CN)c1I,UCFJTHWORMUEGJ-UHFFFAOYSA-N
rxn:1:61784:18232,CCCc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1N,OBROIRAQOBVUEJ-UHFFFAOYSA-N
rxn:1:52363:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cccc(C(=N)N)c4)nn3)cc21,RFTXWVCQFPIWRP-UHFFFAOYSA-N
rxn:1:59225:22710,CC(C)c1cc(Cl)n(-c2cncc(-c3cn(S(=O)(=O)c4cccc(Cl)c4Cl)nn3)c2)n1,QZIHTDUJNVVVDH-UHFFFAOYSA-N
rxn:1:44965:20555,Nc1cc(C#CCCn2cc(-c3cnc(Cl)c(I)c3N)nn2)ccc1C(F)(F)F,PNIZNRIPVAWXQF-UHFFFAOYSA-N
rxn:1:62812:22834,NC(=O)Cn1cc(-c2cncc(-n3nc(C4CCCC4)c(I)c3Cl)c2)nn1,OWLSECVXJRFVPB-UHFFFAOYSA-N
rxn:1:43741:19285,CC(c1ccc(O)cc1F)n1cc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cn1,PKQKVOJXJUHAML-UHFFFAOYSA-N
rxn:1:62588:23566,CCNc1sc(-c2cn(C3CCCC3I)nn2)c(N)c1C#N,WHRSGYVLDZFHKJ-UHFFFAOYSA-N
rxn:1:43741:16809,CCc1c(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cnn1C(CC)CC,HOWWFDUNJCGBRR-UHFFFAOYSA-N
rxn:1:62514:22713,CC(C)c1nn(-c2cncc(-c3cn([C@H]4CCC[C@@H]4O)nn3)c2)c(Cl)c1I,SWMRVAHPNYNHLJ-GJZGRUSLSA-N
rxn:1:59226:31821,Cc1cc(N)c(N)cc1CCCCn1cc(-c2cnc(C#N)c(Cl)c2)nn1,JGNDIHUGIYHKGY-UHFFFAOYSA-N
rxn:1:52635:23567,Nc1c(-c2cn(CCC3CC3c3c[nH]c4cc(F)ccc34)nn2)sc2c(I)cncc12,XYNJOGUUXQPKGN-UHFFFAOYSA-N
rxn:1:42029:3870,Cc1ccc(-n2cc(C3(C)CCCNC3)nn2)cc1I,WOZLMIABVCVYME-UHFFFAOYSA-N
rxn:1:44450:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC#Cc4cc(CN)ccc4F)nn3)cc21,LMQFYHZRZKIDEJ-UHFFFAOYSA-N
rxn:1:57859:23567,Nc1cc(CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(F)cc1F,UWERNAHZLRRELA-UHFFFAOYSA-N
rxn:1:65458:22698,CCc1cc(I)n(-c2cncc(-c3cn(S(=O)(=O)c4ccccc4[N+](=O)[O-])nn3)c2)n1,LJVSJUJLJUGVLU-UHFFFAOYSA-N
rxn:1:62559:28744,Cc1cc(-n2cc(-c3ccccc3C3C(CO)C3(F)F)nn2)c2c(I)c[nH]c2n1,KVLWEMCLOWTZRM-UHFFFAOYSA-N
rxn:1:48741:1674,Nc1ccc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)cc1F,IKHFBDWZYQMTHH-UHFFFAOYSA-N
rxn:1:59039:22633,NCc1cnn(-c2ccc(-c3cn(CCCCc4ccc(F)cc4N)nn3)cc2)c1I,KNKHGHKXPFVZFG-UHFFFAOYSA-N
rxn:1:49432:22854,CCCc1nn(-c2cncc(-c3cn(C4(CI)CCNC4)nn3)c2)c(Cl)c1I,VUHYZJCZOBUDJF-UHFFFAOYSA-N
rxn:1:61784:1859,C=C(OC)c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,DOWOYMUQAGDIPX-UHFFFAOYSA-N
rxn:1:62565:556,N[C@@H](Cc1c[nH]c2ccc(-c3cn(-c4ccnc5[nH]cc(I)c45)nn3)cc12)C(=O)O,SVTZEPYRULUVSN-AWEZNQCLSA-N
rxn:1:47486:18240,Nc1ccc(C(O)C(O)Cn2cc(Cn3ncc(C4CC4)c3I)nn2)c(Cl)c1Cl,FAXLNLFTRGYWFQ-UHFFFAOYSA-N
rxn:1:59265:22633,NCc1cnn(-c2ccc(-c3cn(CCCCc4cc(Cl)c(N)cc4Cl)nn3)cc2)c1I,ZLUJJSFGOCRMEI-UHFFFAOYSA-N
rxn:1:49437:10477,CC1CCc2c(sc3ncnc(SCc4cn(C5(CI)CCNCC5)nn4)c23)C1,QYFOYNZLURSYTJ-UHFFFAOYSA-N
rxn:1:61784:32362,NC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CC(F)C1,UELINTLQUHLOHR-UHFFFAOYSA-N
rxn:1:59034:18240,Nc1ccc(Cl)cc1CCCCn1cc(Cn2ncc(C3CC3)c2I)nn1,ZXEKPJMYOHVYSF-UHFFFAOYSA-N
rxn:1:62555:31896,Clc1c[nH]c2nccc(-n3cc(-c4ccncc4I)nn3)c12,VADHEMUUPRVODV-UHFFFAOYSA-N
rxn:1:62688:2132,CC1(C(=O)Cc2cn(-c3cc(I)cc(I)c3I)nn2)CNC1,OEFZGIRXWZLRPV-UHFFFAOYSA-N
rxn:1:62561:22861,CCCc1nn(-c2cncc(-c3cn([C@H]4COC[C@H]4OC)nn3)c2)c(I)c1Cl,NMOSMUYROFLFHT-JKSUJKDBSA-N
rxn:1:62688:801,CC(C)C(N)C(=O)NCc1cn(-c2cc(I)cc(I)c2I)nn1,YINTWZMKQZUIGZ-UHFFFAOYSA-N
rxn:1:49437:12172,NC1(c2cn(C3(CI)CCNCC3)nn2)CCSC1,HMJCPPOVGQTWDG-UHFFFAOYSA-N
rxn:1:52079:6341,O=C(Cl)OC1(c2cn(CCC3CC3c3cc(Cl)cnc3Cl)nn2)CCSC1,QOQBDRWEIPTJAQ-UHFFFAOYSA-N
rxn:1:52633:4311,N#Cc1cc(Nc2cccc(-c3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)c2)ccn1,VWLMPMYEANCFER-UHFFFAOYSA-N
rxn:1:52633:7064,NCC1CN(c2ccc(-c3cn(CCC4CC4c4c[nH]c5cc(Cl)ccc45)nn3)cc2)C(=O)O1,QWLYPQSUJFVBDZ-UHFFFAOYSA-N
rxn:1:52633:123,Cc1nc(Cl)c(N)c(-c2cn(CCC3CC3c3c[nH]c4cc(Cl)ccc34)nn2)n1,NXAJNEWKUSQCPO-UHFFFAOYSA-N
rxn:1:61784:32469,O=Cc1cnc2[nH]ccc2c1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,ZHWAGRYRYUDTCM-UHFFFAOYSA-N
rxn:1:49432:10477,CC1CCc2c(sc3ncnc(SCc4cn(C5(CI)CCNC5)nn4)c23)C1,WLKOBWMTDWXFLU-UHFFFAOYSA-N
rxn:1:55769:32469,NNC(=O)c1ccc(C2CC2Cn2cc(-c3c(C=O)cnc4[nH]ccc34)nn2)s1,QKGYIHOEKJQLDI-UHFFFAOYSA-N
rxn:1:56717:22637,COc1cc(-c2cn(CC3CC3c3c[nH]c4nc(Cl)nc(Cl)c34)nn2)ccc1-n1ncc(CN)c1I,OMJICYYUQCHDMK-UHFFFAOYSA-N
rxn:1:47489:38973,Nc1cc(F)c(C(O)C(O)Cn2cc(-c3ccc(I)cc3)nn2)c(F)c1,OHAIRPGRNISVDP-UHFFFAOYSA-N
rxn:1:62559:31896,Cc1cc(-n2cc(-c3ccncc3I)nn2)c2c(I)c[nH]c2n1,PDNUTJMZEKPFIY-UHFFFAOYSA-N
rxn:1:46564:22637,COc1cc(-c2cn(CCC=Cc3ccc4[nH]ccc(=O)c4c3)nn2)ccc1-n1ncc(CN)c1I,WQBDEINZMQRMFS-UHFFFAOYSA-N
rxn:1:44884:11984,NCCc1ccc(-c2cn(CCC#Cc3cc([N+](=O)[O-])cnc3N)nn2)cc1,HTOKMDXDOXUUHP-UHFFFAOYSA-N
rxn:1:52414:38154,Cc1cc(O)c(I)c(-c2cn(CCC3CC3c3ccc(N)c(C)c3Cl)nn2)c1,IXKQHEUDWKGLJB-UHFFFAOYSA-N
rxn:1:61784:22602,NCc1cnn(Cc2cn(-c3ccc4[nH]nc(I)c4c3)nn2)c1Cl,FQTFCVKHRNUNCH-UHFFFAOYSA-N
rxn:1:42460:23567,Nc1c(-c2cn(CC#Cc3ccc(F)cc3CO)nn2)sc2c(I)cncc12,LBVCEZUGLFEDOT-UHFFFAOYSA-N
rxn:1:59267:2687,Cc1ccc(-c2cn(CCCCc3c(Cl)cc(N)cc3Cl)nn2)c(Cl)n1,IVVGNZNHCDIZKI-UHFFFAOYSA-N
rxn:1:43741:38753,COC(OC)(OC)c1ccc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1,BVSMHALTQKPWQB-UHFFFAOYSA-N
rxn:1:50325:6387,Cc1nsc(-c2cn(CC3C(c4ccc(C(=O)NN)s4)C3(F)F)nn2)n1,CSQQPLVDRAHYIB-UHFFFAOYSA-N
rxn:1:60200:23568,Nc1c(-c2cn(S(=O)(=O)F)nn2)sc2c(Cl)cncc12,XCSQBEXCAPANKF-UHFFFAOYSA-N
rxn:1:61784:1079,Cc1cnccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,FNEMDWYXIBXWJC-UHFFFAOYSA-N
rxn:1:56706:22633,NCc1cnn(-c2ccc(-c3cn(CC4CC4c4ccc5nccc(O)c5c4)nn3)cc2)c1I,CKJZARNYJPBKMQ-UHFFFAOYSA-N
rxn:1:57930:23567,N#Cc1ccc(CCCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1O,CYTXAFAJDVKBIW-UHFFFAOYSA-N
rxn:1:43697:2169,NC1(C(=O)c2cn(-c3cc(Cl)ccc3I)nn2)CCCCC1,QYAOPLOHJLPQBM-UHFFFAOYSA-N
rxn:1:55742:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cccc(C(=N)N)c4)nn3)cc21,WLSHHGCBEOAXNN-UHFFFAOYSA-N
rxn:1:52635:31526,Fc1ccc2c(C3CC3CCn3cc(-c4cc(I)cc(I)c4)nn3)c[nH]c2c1,AQAOSOAJROICMF-UHFFFAOYSA-N
rxn:1:56575:39255,COC(=O)c1cc(C2CC2Cn2cc(CN=C=S)nn2)ccc1N,UDBKETCXTBRNEK-UHFFFAOYSA-N
rxn:1:50325:32580,Cc1cc2c(-c3cn(CC4C(c5ccc(C(=O)NN)s5)C4(F)F)nn3)cc(Cl)nc2[nH]1,QNKYSVVELVELSQ-UHFFFAOYSA-N
rxn:1:62565:10968,CCC(N)Cc1cn(-c2ccnc3[nH]cc(I)c23)nn1,LYIPWAGIEIDWKQ-UHFFFAOYSA-N
rxn:1:49421:22692,CCc1nn(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)c(Cl)c1Cl,WTTHQZBCCOCFFM-DOTOQJQBSA-N
rxn:1:50030:771,FC1(F)C(Cn2cc(CCC3(CCI)N=N3)nn2)C1c1cc(Cl)nc(Cl)c1,XXNAIMSRAIIYQF-UHFFFAOYSA-N
rxn:1:62565:6555,OCC(F)CCCc1cn(-c2ccnc3[nH]cc(I)c23)nn1,NQUCSLHQDVVQHV-UHFFFAOYSA-N
rxn:1:49664:771,FC1(F)C(Cn2cc(CCC3(CCI)N=N3)nn2)C1c1cnccc1Cl,OJSQFPMPVMBHCT-UHFFFAOYSA-N
rxn:1:45526:6340,O=C(Cl)OC1(c2cn(Cc3cc4c(Cl)cccc4nc3Cl)nn2)Cc2ccccc2C1,LWBKMTZBNDZKMD-UHFFFAOYSA-N
rxn:1:52068:18240,Clc1cncc(Cl)c1C1CC1CCn1cc(Cn2ncc(C3CC3)c2I)nn1,ZLWDRAYDOUWZPY-UHFFFAOYSA-N
rxn:1:59901:22862,CCCc1nn(-c2cncc(-c3cn(C4CC(F)(F)C4)nn3)c2)c(I)c1I,FYARVMVQPCDKTL-UHFFFAOYSA-N
rxn:1:49421:22732,O[C@@H]1[C@@H](n2cc(-c3cncc(-n4nc(C5CC5)c(Cl)c4Cl)c3)nn2)COC12CCC2,BSZTZNWRCQCLSC-MAUKXSAKSA-N
rxn:1:61784:3895,NC1CC(O)(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)C1,LQGSFSWLRRBCPH-UHFFFAOYSA-N
rxn:1:65438:558,N[C@@H](CO)Cc1cn(Cc2ccc(I)c(Cl)c2)nn1,HAFAGBDWOKHGEU-SECBINFHSA-N
rxn:1:62565:11877,CCC(O)CCc1cn(-c2ccnc3[nH]cc(I)c23)nn1,WTNJGMPQVZPLEU-UHFFFAOYSA-N
rxn:1:49432:6143,CC1CC(Cc2c(-c3cn(C4(CI)CCNC4)nn3)cnn2C)C1,QQZFUOIFTYKOCB-UHFFFAOYSA-N
rxn:1:61784:39276,OC1(c2cn(-c3ccc4[nH]nc(I)c4c3)nn2)CCNC1,WHGYBFHNNQWNJO-UHFFFAOYSA-N
rxn:1:62183:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4[C@@H]5OC[C@@H](O5)[C@@H](O)[C@@H]4O)nn3)c2)c(I)c1I,OWLUQNSNMKFPBJ-PVEBQJOJSA-N
rxn:1:59847:22862,CCCc1nn(-c2cncc(-c3cn([C@@H]4CCCCC[C@H]4I)nn3)c2)c(I)c1I,LDKFWVXOFFTICH-CRAIPNDOSA-N
rxn:1:60215:22862,CCCc1nn(-c2cncc(-c3cn(C4COC5(CCC5)C4OC)nn3)c2)c(I)c1I,FSTXBSVXJQGZAQ-UHFFFAOYSA-N
rxn:1:49433:1401,CC(O)(c1cn(C2(CI)CNC2)nn1)C(F)(F)F,LTLOSCSOGQEJRV-UHFFFAOYSA-N
rxn:1:61784:28892,NCC1CC1c1ccccc1-c1cn(-c2ccc3[nH]nc(I)c3c2)nn1,ZEGAEGQWTTUXRM-UHFFFAOYSA-N
rxn:1:49421:22851,CCCc1cc(Cl)n(-c2cncc(-c3cn([C@H]4COC5(CCC5)[C@@H]4O)nn3)c2)n1,NWMKOKFEOXPJSX-PKOBYXMFSA-N
rxn:1:55607:6339,O=C(Cl)OC1(c2cn(-c3ccc(Cl)nc3)nn2)CCSCC1,BNRDEUQCKOYXCJ-UHFFFAOYSA-N
rxn:1:55440:6187,OC1(c2cn(CC3CC3c3ccnc(Cl)c3Cl)nn2)CCSC1,DYWIPTMOEKPACS-UHFFFAOYSA-N
rxn:1:48333:32016,NCc1ccc(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)c(Cl)c1,CHBBOPVFJXLVDS-UHFFFAOYSA-N
rxn:1:55769:31526,NNC(=O)c1ccc(C2CC2Cn2cc(-c3cc(I)cc(I)c3)nn2)s1,MTMCDOQEVJEOBL-UHFFFAOYSA-N
rxn:1:57015:6187,OC1(c2cn(CCCc3sccc3Cl)nn2)CCSC1,MPBHZMHPWDXBGP-UHFFFAOYSA-N
rxn:1:59234:22662,COc1cnn(-c2cncc(-c3cn(CCCCc4cc(N)c(C)cc4F)nn3)c2)c1I,RJXHNWXAJWFDDW-UHFFFAOYSA-N
rxn:1:48317:32016,NCc1ccc(-c2cn(CC(O)C(O)c3ccccc3I)nn2)c(Cl)c1,ZHVQUWSIKJVOOL-UHFFFAOYSA-N
rxn:1:51904:23453,Oc1cc(C2CC2CCn2cc(-c3c(Cl)ncc4c3CCCCC4)nn2)ccc1Cl,QCVYXQFOBSFNJD-UHFFFAOYSA-N
rxn:1:48317:3803,Cc1cc(-c2cn(CC(O)C(O)c3ccccc3I)nn2)ccc1N,NDRIBZAXQMSDKM-UHFFFAOYSA-N
rxn:1:48333:18711,CNc1cccc(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)c1,AMFJRKDQHWESRM-UHFFFAOYSA-N
rxn:1:50325:31235,Cc1nn(C)c(C(F)F)c1-c1cn(CC2C(c3ccc(C(=O)NN)s3)C2(F)F)nn1,OQZXALDNXPNGGV-UHFFFAOYSA-N
rxn:1:43741:19274,CCC(c1ccc(O)cc1C)n1cc(-c2cn(CC#Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cn1,OQHBNISDUDUXOI-UHFFFAOYSA-N
rxn:1:48333:32624,Cc1cc(-c2cn(CC(O)C(O)c3c(F)cccc3I)nn2)cc(F)c1N,ITAPKUUTTQEBPG-UHFFFAOYSA-N
rxn:1:45304:22633,NCc1cnn(-c2ccc(-c3cn(CCC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2)c1I,BOYPTLSKXJXTNL-UHFFFAOYSA-N
rxn:1:59225:771,O=S(=O)(c1cccc(Cl)c1Cl)n1cc(CCC2(CCI)N=N2)nn1,KEXXZPLQIKQWPF-UHFFFAOYSA-N
rxn:1:51986:22698,CCc1cc(I)n(-c2cncc(-c3cn(CCC4CC4c4cccc(NN)c4)nn3)c2)n1,MGAYJJUWOVFDLH-UHFFFAOYSA-N
rxn:1:50325:32441,NNC(=O)c1ccc(C2C(Cn3cc(-c4cccn5ncc(C=O)c45)nn3)C2(F)F)s1,GFDJAPDWVIZBMC-UHFFFAOYSA-N
rxn:1:59125:22738,Nc1cccc(CCCCn2cc(-c3cncc(-n4nc(C5CC5)cc4I)c3)nn2)c1O,KCJDZPSOFIZMLR-UHFFFAOYSA-N
rxn:1:59368:22668,Cc1nn(-c2cncc(-c3cn(CCCCc4c[nH]c5cc(Cl)ccc45)nn3)c2)c(N)c1I,WOCLGIXCMHGWFD-UHFFFAOYSA-N
rxn:1:42445:22741,CCOC(=O)C(F)(F)n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,JFVNIMBMQUYLSH-UHFFFAOYSA-N
rxn:1:49943:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC4C(c5cnc(O)c(N)c5)C4(F)F)nn3)cc21,RDAPDMAGHHAKCM-UHFFFAOYSA-N
rxn:1:44511:22740,OC(CCl)Cn1cc(-c2cncc(-n3nc(C4CC4)c(Cl)c3I)c2)nn1,XLJLJBUKUVYSIR-UHFFFAOYSA-N
rxn:3:52876:17983:116691,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1(C)CC1(C)C,JSLJZRBLHZDNKX-UHFFFAOYSA-N
rxn:3:54545:7694:116659,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CCCC56CCCC6)c(C)c4)C3(F)F)nn2)n1,ZOPFOWBYWGNEQZ-UHFFFAOYSA-N
rxn:3:59842:37853:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4ccc(N(C)C)s4)nn3)C2)ccc1C,IACFFEJAJJLQOA-WMZOPIPTSA-N
rxn:3:59937:30489:160657,Cn1ncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)c1C1CC1,WPELWBAJNSJIGL-UHFFFAOYSA-N
rxn:3:52876:17983:97076,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1[C@H]2CC[C@]1(C)C2(C)C,ASDJZJUSCXXXQH-XDKLZAMDSA-N
rxn:3:54615:38328:113363,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC1C(C)(C)C1(C)C,QNGAASJAZSISAV-UHFFFAOYSA-N
rxn:3:59969:31525:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnccc5CC)nn4)[C@@H]2C3)cc1CC,OEDLDGQCNNCAPU-HOKHCIIBSA-N
rxn:3:54545:38610:75391,Cc1nc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C(C)(C)C6C)c(C)c4)C3(F)F)nn2)s1,NDTIPLDTGRQLSF-UHFFFAOYSA-N
rxn:3:54545:32201:127102,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CC1C(C)(C)C,AOJOBUIBQWWBEL-UHFFFAOYSA-N
rxn:3:54545:32201:116691,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1(C)CC1(C)C,RFRHFCQMQWEJPT-UHFFFAOYSA-N
rxn:3:54545:1305:97183,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC(C)(C5)C6(C)C)c(C)c4)C3(F)F)nn2)sn1,UAKJGHXPJKCXFT-UHFFFAOYSA-N
rxn:3:59937:7401:87956,O=C(Nc1ccc(C2CC2)c(C2CC2)c1)C12CCC(n3cc(-c4cnn5c4CCCC5)nn3)C1C2,NVZAPLDBJVQBTR-UHFFFAOYSA-N
rxn:3:59969:7692:113916,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C)c(C(C)c7ccccc7)c6)C[C@@H]45)nn3)ncnc2s1,SVBAORAFYSMMAV-UJLRORRFSA-N
rxn:3:59937:6149:123146,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC)nn4)C2C3)ccc1OC,DYVNIJOILPLNSI-UHFFFAOYSA-N
rxn:3:54545:381:93764,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4CF)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,REYJWLGRQWCWQS-UHFFFAOYSA-N
rxn:3:52959:39010:69818,Cc1cncc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC4(C)CCCCC4(F)F)c(C)c3)nn2)n1,VBVAVJMYLPSRDR-UHFFFAOYSA-N
rxn:3:52876:7692:104107,CCc1cc2c(-c3cn(CCC4CC4c4cnc(C(=O)NCC5(C)CCCC5C)c(C)c4)nn3)ncnc2s1,JPDMEAISSMAYOC-UHFFFAOYSA-N
rxn:3:52876:17983:100092,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CC(C)(C)C12CC2,MNFSYPAXWRYDMS-UHFFFAOYSA-N
rxn:3:52876:17983:107102,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CCCCCC1C,WNUUMEIEYNGKIU-UHFFFAOYSA-N
rxn:3:52876:17983:96225,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CC2CCC(C2)C1,LXYJAWJNIXAENL-UHFFFAOYSA-N
rxn:3:54545:6149:93764,CCc1c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)cnn1C,KZAIWEJNGQYXLK-UHFFFAOYSA-N
rxn:3:59937:6149:160657,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)cnn1C,JXLWAPRBXUFUFC-UHFFFAOYSA-N
rxn:3:52876:17983:126791,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1(C)CCCC1(C)C,RMQPJOFDEGXDOY-UHFFFAOYSA-N
rxn:3:52876:17983:94884,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)N[C@H]1CCCC1(C)C,WJIQXHQOMXUZSV-WFHLNLCJSA-N
rxn:3:52876:17983:134326,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)N[C@H]1C[C@H]2CCC1(C)C2(C)C,GUTWDRQGPPCDPZ-QTJNXXMISA-N
rxn:3:54545:32201:141848,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C,RROJDADMJUZZDH-UHFFFAOYSA-N
rxn:3:59937:6149:131621,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(OC)c(C6CC6)c5)CC34)nn2)cnn1C,NZCOKOKNAGQTDU-UHFFFAOYSA-N
rxn:3:54545:38328:93764,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,DEPFNCSIVDTPAY-UHFFFAOYSA-N
rxn:3:54545:32201:113246,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC(F)(F)C(C)(C)C,VXFSLMJBNZGRFK-UHFFFAOYSA-N
rxn:3:54545:2529:93764,Cc1cc(F)ncc1-c1cn(CCC2C(c3cnc(C(=O)NC4CC(C)(C)C(C)(C)C4)c(C)c3)C2(F)F)nn1,IIVMGOIQARESMA-UHFFFAOYSA-N
rxn:3:54545:38306:82076,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCCC1(C)CCC(C)C1(C)C,QJZAVQSHDAGPTO-UHFFFAOYSA-N
rxn:3:59937:6149:118449,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)CCCCC6)CC34)nn2)cnn1C,GVGFZDMVUYOLBL-UHFFFAOYSA-N
rxn:3:52876:17983:84799,CCC(C)(C)CCNC(=O)c1ncc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cc1C,FFWDRTCDCLLMGB-UHFFFAOYSA-N
rxn:3:59937:413:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)cc1CC,TXLMMNMKZWJMJR-UHFFFAOYSA-N
rxn:3:52876:17983:101175,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1(C)CCC(F)(F)CC1,KSLNPRHAXCPAOS-UHFFFAOYSA-N
rxn:3:52876:17983:69450,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CC1(C)C1(C)CC1,DYNHLCJZNFISEH-UHFFFAOYSA-N
rxn:3:59937:6149:94830,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)CCC6(C)C)CC34)nn2)cnn1C,JLSFHOIFXFJMDG-UHFFFAOYSA-N
rxn:3:52876:17983:107217,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1(C)C(C)(C)C1(C)C,PHNYHVUBHUAIGL-UHFFFAOYSA-N
rxn:3:52876:17983:81440,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1CCCC1(C)C,UUYAMWNYDPDSSW-UHFFFAOYSA-N
rxn:3:52876:31235:67547,Cc1cc(C2CC2CCn2cc(-c3c(C)nn(C)c3C(F)F)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,FPLLYMJJTDGEES-UHFFFAOYSA-N
rxn:3:59937:30489:129785,Cn1ncc(-c2cn(C3CCC4(C(=O)Nc5csc(C(C)(C)C)c5)CC34)nn2)c1C1CC1,GJGVGSKAJHMEJP-UHFFFAOYSA-N
rxn:3:52876:17983:77354,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)N[C@@H]1C[C@H]1C(C)(C)C,ZSTIPCZMFPFROU-JBBFKITRSA-N
rxn:3:54545:7694:102307,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,OOWKUXIZWMHVAX-UHFFFAOYSA-N
rxn:3:59937:31220:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-n5cnc6ccccc65)nn4)C2C3)cc1CC,PVVHFDAREQOWMJ-UHFFFAOYSA-N
rxn:3:54545:32201:76856,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NOCCC(C)(C)C,OPTBQPYNOIJGLZ-UHFFFAOYSA-N
rxn:3:54545:7694:81388,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5C6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,DYBWZDAGCWIBLI-UHFFFAOYSA-N
rxn:3:54545:2360:93764,Cc1cc(C2C(CCn3cc(-c4cnc(C)n4C)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,WFTXMKQWGWSJFW-UHFFFAOYSA-N
rxn:3:59937:7692:76872,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6cccc7c(C)csc67)CC45)nn3)ncnc2s1,LLBZPUXZOMQQQA-UHFFFAOYSA-N
rxn:3:54545:7694:81540,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5[C@@H](C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,SDWSSKNAHMZHFB-DKRSISJVSA-N
rxn:3:54545:1306:141717,CCC(C)(C)C(C)NC(=O)c1ncc(C2C(CCn3cc(-c4c(C)ccnc4C)nn3)C2(F)F)cc1C,IXFSIDQORAZUPC-UHFFFAOYSA-N
rxn:3:52959:3864:93764,Cc1cc(C2CC2CCn2cc(-c3cnccc3F)nn2)cc(C)c1C(=O)NC1CC(C)(C)C(C)(C)C1,OIGBMWPWFJNLQF-UHFFFAOYSA-N
rxn:3:52876:39393:113520,Cc1cc(C2CC2CCn2cc(-c3ccncc3F)nn2)cnc1C(=O)NCC1(C(C)(F)F)CCC1,INQOCEBXIJZIFG-UHFFFAOYSA-N
rxn:3:59937:1306:160657,Cc1ccnc(C)c1-c1cn(C2CCC3(C(=O)Nc4ccc5c(c4)Cc4ccccc4CC5)CC23)nn1,MLYGLXXJGGSZMN-UHFFFAOYSA-N
rxn:3:59937:31525:160657,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc5c(c4)Cc4ccccc4CC5)CC23)nn1,VOFPQKJBARFXMC-UHFFFAOYSA-N
rxn:3:59969:413:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(C)c5C)nn4)[C@@H]2C3)cc1CC,MBXUICZBWCRZDI-HOKHCIIBSA-N
rxn:3:59937:1305:77967,Cc1cc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)SCC6)CC34)nn2)sn1,RXNKDISZRKHECQ-UHFFFAOYSA-N
rxn:3:54615:3864:67547,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,GHEWMUZIUPJQGZ-UHFFFAOYSA-N
rxn:3:54615:39010:130625,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NC5CC6CCC5C6(C)C)c(C)c4)C3(F)F)nn2)n1,JWBQEPZGKNAAIS-UHFFFAOYSA-N
rxn:3:52876:6384:81565,Cc1cc(C2CC2CCn2cc(-c3ncnc4sccc34)nn2)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,OJJQUPRIGFFSMI-UHFFFAOYSA-N
rxn:3:54200:32201:140179,CC(C)c1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NCC(C)C(C)(C)C)c4)C3(F)F)nn2)c1,ZYHDPGGRBUNMEH-UHFFFAOYSA-N
rxn:3:43417:7401:103193,CSc1cc(NC(=O)C2CC=CC(n3cc(-c4cnn5c4CCCC5)nn3)C2)ccc1C,MMKFHHJHABFXDM-UHFFFAOYSA-N
rxn:3:59937:31441:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cccc6nsnc56)nn4)C2C3)cc1C(C)C,LNCVDQOLLBKGJW-UHFFFAOYSA-N
rxn:3:59937:6149:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5CC)nn4)C2C3)cc1CC,VLEJPJDSJRQJDF-UHFFFAOYSA-N
rxn:3:54545:32254:141848,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C,FVGCOYHLYCSRCA-UHFFFAOYSA-N
rxn:3:59937:22935:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)c(C)cn5)nn4)C2C3)cc1SC,AWDGBBDPAZFJET-UHFFFAOYSA-N
rxn:3:59937:14045:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1C1CC1,YPSIPCLIGFECQU-UHFFFAOYSA-N
rxn:3:59937:32201:136867,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)cc1C,IQDYFPPEXWJOQH-UHFFFAOYSA-N
rxn:3:54615:411:113363,Cc1ccncc1-c1cn(CCC2C(c3cc(C)c(C(=O)NCC4C(C)(C)C4(C)C)c(C)c3)C2(F)F)nn1,GBTAVZIODLJCCL-UHFFFAOYSA-N
rxn:3:59969:7692:93475,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6cc7c(s6)CCCC7)C[C@@H]45)nn3)ncnc2s1,GKYPHAACROMVNJ-GXYVPTEVSA-N
rxn:3:59937:14045:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1SC,ABAHKMIMEYCQOE-UHFFFAOYSA-N
rxn:3:59937:7692:104005,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6sc7c(c6C)CCCC7)CC45)nn3)ncnc2s1,LNEPEYLZLWZIED-UHFFFAOYSA-N
rxn:3:59937:6377:160657,Cc1ncnc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)c1C,ILXCTBSIPNMTAJ-UHFFFAOYSA-N
rxn:3:54200:1305:83261,CCC(F)(F)C(C)(C)CNC(=O)c1cc(C2C(CCn3cc(-c4cc(C)ns4)nn3)C2(F)F)ccn1,JBSFZAOLAMHZQQ-UHFFFAOYSA-N
rxn:3:54200:32201:69875,CC(C)c1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NCC(C)(C)C(C)C)c4)C3(F)F)nn2)c1,KNSJKYJKSKWNCR-UHFFFAOYSA-N
rxn:3:59937:32201:97941,Cc1csc2cc(NC(=O)C34CCC(n5cc(-c6cncc(C(C)C)c6)nn5)C3C4)ccc12,WVHKQPUSDYUKAS-UHFFFAOYSA-N
rxn:3:43417:37853:103193,CSc1cc(NC(=O)C2CC=CC(n3cc(-c4ccc(N(C)C)s4)nn3)C2)ccc1C,IACFFEJAJJLQOA-UHFFFAOYSA-N
rxn:3:59937:32254:160657,CN(C)c1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)c1,GJVWTZRXEOZKKQ-UHFFFAOYSA-N
rxn:3:54200:38610:81565,Cc1nc(C)c(-c2cn(CCC3C(c4ccnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)s1,XNZRNMLAJNNLSC-UHFFFAOYSA-N
rxn:3:59969:7655:160657,O=C(Nc1ccc2c(c1)Cc1ccccc1CC2)[C@@]12C[C@@H](n3cc(-c4ncnc5c4CCCC5)nn3)[C@@H]1C2,PBQZPOSGONJJNR-AAUBNCJJSA-N
rxn:3:59969:14600:103193,CCn1ccc2cc(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C)c(SC)c6)C[C@@H]45)nn3)ccc21,JICLWRSJJBNJMZ-CLLDFNAGSA-N
rxn:3:59937:7401:160657,O=C(Nc1ccc2c(c1)Cc1ccccc1CC2)C12CCC(n3cc(-c4cnn5c4CCCC5)nn3)C1C2,FIPWIYYAKSCOJV-UHFFFAOYSA-N
rxn:3:59937:31525:114122,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc5cccc(C)c5c4)CC23)nn1,YUDIHWUSQGECJM-UHFFFAOYSA-N
rxn:3:53630:32201:67547,CC(C)c1cncc(-c2cn(CCC3C(c4csc(C(=O)NCC(C)(C)C(C)(C)C)c4)C3(F)F)nn2)c1,MOEUXIXFFQEZJY-UHFFFAOYSA-N
rxn:3:54428:3864:131269,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)ccc1C(=O)NCC1(C)CCC(C)C1(C)C,OKEHMOBVQFEYMV-UHFFFAOYSA-N
rxn:3:59937:6147:97941,CCCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc6c(C)csc6c5)CC34)nn2)cnn1C,CUOIUUBLUZLCTN-UHFFFAOYSA-N
rxn:3:52959:7694:97665,Cc1cnc(C)c(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC(C)(C)C(C)(F)F)c(C)c3)nn2)n1,ARURFEUBCJQPNE-UHFFFAOYSA-N
rxn:3:59937:31525:123146,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnccc5CC)nn4)C2C3)ccc1OC,OUIXDJVJUBTCIT-UHFFFAOYSA-N
rxn:3:52876:6387:139881,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C4CCC4)c(C)c3)nn2)n1,RUCSZISRZSYOSP-UHFFFAOYSA-N
rxn:3:59969:32025:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccn6cnc(F)c56)nn4)[C@@H]2C3)cc1CC,HYLGBJHGMZEPMD-NNPDTBDGSA-N
rxn:4:198416:229010,CC(C)c1csc(-c2cnc(Cl)c3ccsc23)c1,NCOOJHOXNMYYBR-UHFFFAOYSA-N
rxn:4:198426:227630,Clc1ncc(-c2cc(-c3cnccn3)cs2)c2ccsc12,VAQDDGYRZVOMTL-UHFFFAOYSA-N
rxn:4:179229:226340,CC(=O)Cc1ccc(F)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1,JOQLEZIECSZEKP-UHFFFAOYSA-N
rxn:4:195167:228711,Cc1cnc(C#N)c(-c2cc(Cl)cc([N+](=O)[O-])c2F)c1,GPNIFAJZAWGFPJ-UHFFFAOYSA-N
rxn:4:201252:223410,COC(=O)c1c(C#N)ccc(-c2c[nH]c3cnccc23)c1[N+](=O)[O-],MTRUQRZCMXISBP-UHFFFAOYSA-N
rxn:4:185767:229011,COCCOc1cc(-c2ccc(C3CC3)s2)cnc1Cl,HSQXSRUTRKRQQS-UHFFFAOYSA-N
rxn:4:199127:228542,CCCCc1ccc(-c2cncc3c2CCC(F)C3=O)s1,DVPJEASDKZZXHU-UHFFFAOYSA-N
rxn:4:181060:229157,N#Cc1nccc(-c2cc(C3CC3)co2)n1,UNVLFPCEAIEUPD-UHFFFAOYSA-N
rxn:4:210367:226545,CCCOc1c(Cl)ccc(-c2cc(C#N)c3[nH]cc(C)c3c2)c1F,ABTUHDSMMXXOOM-UHFFFAOYSA-N
rxn:4:209944:228999,C#Cc1cncc(-c2csc3cnc(OC)nc23)c1,GJQVYJSKYNAJST-UHFFFAOYSA-N
rxn:4:176354:229157,N#Cc1nccc(-c2cc(Cl)cc(OCCF)c2)n1,LZDSWQRMYBYTBQ-UHFFFAOYSA-N
rxn:4:176867:229157,CC(F)(F)COc1cc(-c2ccnc(C#N)n2)ccc1Cl,KHNNTIQJPVYZCM-UHFFFAOYSA-N
rxn:4:208319:228403,COc1c(F)ccc(-c2cc(C)c(Cl)nc2C#N)c1F,GVVJNJPGMLWOKP-UHFFFAOYSA-N
rxn:4:179541:229157,CC(C)Oc1cc(Cl)cc(-c2ccnc(C#N)n2)c1,GSUPFDJMJUKZBF-UHFFFAOYSA-N
rxn:4:188316:226433,COC(=O)Cc1cc(-c2cc(C)cc(-c3cncs3)c2)ccn1,WNAGFENUVKOSNY-UHFFFAOYSA-N
rxn:4:217275:226023,N#Cc1nc2[nH]ccc2cc1-c1ccc(Cl)c(OCC(F)F)c1F,XHWHCIANRFQQKP-UHFFFAOYSA-N
rxn:4:211970:226002,CC(=O)Oc1cc(-c2c[nH]c3ncc(C)cc23)ccc1[N+](=O)[O-],GJPUNNXGBPBZGX-UHFFFAOYSA-N
rxn:4:217341:227414,O=[N+]([O-])c1cnc2[nH]cc(-c3ccc(-c4ccncc4)s3)c2c1,NJKUQRKGEZKLJZ-UHFFFAOYSA-N
rxn:4:218072:223346,O=C1NCc2cc(-c3c[nH]c4ncc(Cl)nc34)ccc21,SCLXBEBDKVMZJE-UHFFFAOYSA-N
rxn:4:217341:228432,CSc1c(Cl)ccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c1F,GNEBBSRBYCSFQU-UHFFFAOYSA-N
rxn:4:199450:229226,CCOC(=O)Cc1cc(-c2ccc(C#N)s2)c(C#N)c([N+](=O)[O-])c1,NHAIUMYYVRNKRS-UHFFFAOYSA-N
rxn:4:217341:228412,COc1cc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c(F)cc1F,RJBDCGKOHDBGTE-UHFFFAOYSA-N
rxn:4:211350:223231,CNC(=O)c1ccc(-c2csc3cnc(Cl)nc23)cc1C,ZDBRVWGJMMRTGY-UHFFFAOYSA-N
rxn:4:211527:227770,COc1ncc(-c2c[nH]c3cncc(Cl)c23)cc1[N+](=O)[O-],UGQSWQHQEMVIGU-UHFFFAOYSA-N
rxn:4:203107:226702,CN(C)S(=O)(=O)Oc1cncc(-c2cnc(-c3ccco3)c(Cl)c2)c1,RGKQLPIIFHBZAW-UHFFFAOYSA-N
rxn:4:217251:227645,N#Cc1nccc2c(-c3ccc(-c4ccncn4)s3)c[nH]c12,MGKXCNCLJFPGSY-UHFFFAOYSA-N
rxn:4:218167:223214,O=C1NCCc2cc(-c3c[nH]c4cnc(Cl)nc34)ccc21,ZXHUTQBXRKKNNG-UHFFFAOYSA-N
rxn:4:203107:228524,CN(C)S(=O)(=O)Oc1cncc(-c2cnc3c(c2)CCC3)c1,CZGSFYDLIHRVPA-UHFFFAOYSA-N
rxn:4:191398:227414,O=C(c1cc(-c2ccc(-c3ccncc3)s2)cnc1F)C(F)F,BPVLHMYHEDYFII-UHFFFAOYSA-N
rxn:4:217312:228354,O=[N+]([O-])c1cccc2c(-c3ccc(-n4ccnc4)s3)n[nH]c12,QMUHXJFWQQBRCB-UHFFFAOYSA-N
rxn:4:198697:226000,CC(=O)Oc1ccc(-c2ccc3ccncc3c2F)cc1[N+](=O)[O-],YKPBVLCBQPAFAJ-UHFFFAOYSA-N
rxn:4:208987:229011,Cc1ncc(-c2ccc(C3CC3)s2)c(C2CC2)n1,HOQIPDHOQBXPEG-UHFFFAOYSA-N
rxn:4:211350:227550,CCOc1ccc(-c2csc3cnc(Cl)nc23)c(F)c1Cl,WAVJRTKBHOFAPD-UHFFFAOYSA-N
rxn:4:211591:226326,N#CC1(c2cccc(-c3cnc4[nH]cc(F)c4c3)c2F)CC1,DQLNRGCKQJAVKQ-UHFFFAOYSA-N
rxn:4:186128:227178,Cc1c(-c2cccc3cnc(Cl)cc23)ccc(OCC(F)(F)F)c1[N+](=O)[O-],AUYJCOPTCXDTPL-UHFFFAOYSA-N
rxn:4:218072:227559,Cc1ccc(-c2c[nH]c3ncc(Cl)nc23)cc1OC(F)F,ABXCCMJZJSAVPM-UHFFFAOYSA-N
rxn:4:177202:229157,COc1cc(OC2CC2)cc(-c2ccnc(C#N)n2)c1F,NKBORFRBXNSAEI-UHFFFAOYSA-N
rxn:4:217504:227794,Cc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c2c(C#N)nccn12,WNVYLAJIUCIRKH-UHFFFAOYSA-N
rxn:4:217344:228842,Cc1c(-c2c[nH]c3cncc([N+](=O)[O-])c23)ccc(Cl)c1F,JWZWFESHRIOMQI-UHFFFAOYSA-N
rxn:4:217322:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cccc3ncc([N+](=O)[O-])n23)c1F,QAKZYMIRGGPMCR-UHFFFAOYSA-N
rxn:4:217293:227798,N#Cc1cnc2[nH]cc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c2c1Cl,VCDPKGGCAVAIQN-UHFFFAOYSA-N
rxn:4:205703:229338,Cc1c(-c2ccns2)cc(S(N)(=O)=O)cc1[N+](=O)[O-],BRACOFPZPXDZSL-UHFFFAOYSA-N
rxn:4:218182:227581,CCOc1c(F)ccc(-c2cc(F)c3cnc(Cl)nn23)c1F,XGFDSWHPAUSMES-UHFFFAOYSA-N
rxn:4:220574:227035,N#Cc1cc(-c2cccc(N=[N+]=[N-])n2)cc(C2CC2)c1,RYNNMZCCCOQDBR-UHFFFAOYSA-N
rxn:4:178742:227323,CCC(C)c1cc(-c2cccc(C(=O)C(F)F)c2F)cnc1Cl,UPEVUOPDMYZJMO-UHFFFAOYSA-N
rxn:4:220565:229009,[N-]=[N+]=Nc1ncc(-c2cc(C3CC3)cs2)s1,FZSTWMIEANMJLY-UHFFFAOYSA-N
rxn:4:202849:225884,COC(=O)c1cc(-c2ccc(C3COCCO3)c(F)c2)c(C#N)[nH]1,GMTRAQPRIHDRPL-UHFFFAOYSA-N
rxn:4:199269:227410,CC1CCc2c(cncc2-c2cc(-c3ccncc3)cs2)C1=O,YZCXQZBOIDDTTF-UHFFFAOYSA-N
rxn:4:207987:226817,N#Cc1nc(Cl)sc1-c1cc(-c2ccnc(Cl)n2)cs1,FKQVJQKKHXTFBM-UHFFFAOYSA-N
rxn:4:196606:229226,CC1(c2cncc(-c3ccc(C#N)s3)c2)OCCO1,RCGCNFBDKHCZMV-UHFFFAOYSA-N
rxn:4:207305:228355,COc1cc(-c2cc(-n3cccn3)cs2)c2ccnc(C#N)c2c1,KCNYUYIHQAIACW-UHFFFAOYSA-N
rxn:4:210271:223386,O=[N+]([O-])c1ccc(-c2cc(/C=N/O)ccc2Cl)c2cnc(Cl)cc12,GBNPYQGPCIEMGI-IFRROFPPSA-N
rxn:4:199269:228563,CC(C)Cc1csc(-c2cncc3c2CCC(C)C3=O)c1,KABFTTFHZHNIPT-UHFFFAOYSA-N
rxn:4:201265:229020,COC(=O)c1cc(-c2cc(C)nc(C)c2)cc(C#N)c1[N+](=O)[O-],SQQJJYBVUQXKIJ-UHFFFAOYSA-N
rxn:4:207305:227449,COc1cc(-c2ccc(C3CCOCC3)s2)c2ccnc(C#N)c2c1,RTVRTFWLHPTPON-UHFFFAOYSA-N
rxn:4:198615:227795,Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)cc2scnc12,LUIPAJLIKZYCLV-UHFFFAOYSA-N
rxn:4:188033:225013,COC(=O)c1cc(-c2cc(-c3cncs3)cc(C3CC3)c2)c(C#N)o1,UPFGJDMNSURZFM-UHFFFAOYSA-N
rxn:4:210086:229009,N#Cc1nccc2c(Cl)cc(-c3cc(C4CC4)cs3)cc12,GXTBANUOQJIMOL-UHFFFAOYSA-N
rxn:4:179197:229157,N#Cc1nccc(-c2ccc(OC3CC3)c(Cl)c2)n1,IQXKIBKIADVVRU-UHFFFAOYSA-N
rxn:4:202846:229009,N#CCC(=O)c1cncc(-c2cc(C3CC3)cs2)c1,ZFRWKKLLVRJUOY-UHFFFAOYSA-N
rxn:4:217551:228548,CCCc1cncc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c1,QRPUDJXJQDGOCA-UHFFFAOYSA-N
rxn:4:199107:227026,Cc1ccc(-c2ccc(C#N)c(C3CC3)c2)c2cc(Cl)ncc12,KEQMVRSOJNPZQU-UHFFFAOYSA-N
rxn:4:215329:229009,COc1nc(C#N)ncc1-c1cc(C2CC2)cs1,MULFKHBRKQFTET-UHFFFAOYSA-N
rxn:4:210271:229009,O=[N+]([O-])c1ccc(-c2cc(C3CC3)cs2)c2cnc(Cl)cc12,JOANXPXSUUJTDY-UHFFFAOYSA-N
rxn:4:188623:228207,CCOc1c([N+](=O)[O-])ccc(-c2cc(C3CC3)cnc2F)c1F,GOEQURYTYQTNEA-UHFFFAOYSA-N
rxn:4:195172:226842,O=C(c1cncc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)c1)C(F)(F)F,NHXCZJSUJIMQCE-UHFFFAOYSA-N
rxn:4:212255:226040,Cc1c(-c2ccc(C)c3cnc(Cl)nc23)cc([N+](=O)[O-])cc1[N+](=O)[O-],MRGGBBXVQCXEHJ-UHFFFAOYSA-N
rxn:4:199024:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2ccncc2c1,QKTNVMXUYLTKJX-UHFFFAOYSA-N
rxn:4:188514:227283,CCOCc1cncc(-c2cc(C#N)nc(C3CC3)c2)c1,ZPFKSXIBPJOYGU-UHFFFAOYSA-N
rxn:4:188611:227177,CCOc1cc(-c2cccc3ccnc(Cl)c23)c(F)c([N+](=O)[O-])c1,VKUOQJCANSNPPQ-UHFFFAOYSA-N
rxn:4:192782:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1-c1cccc(F)c1,BSYNYQJJBPTXAT-UHFFFAOYSA-N
rxn:4:201265:227776,COC(=O)c1cc(-c2cc(C(F)(F)F)cnc2Cl)cc(C#N)c1[N+](=O)[O-],VTXVYKVLJCGJDX-UHFFFAOYSA-N
rxn:4:199107:228479,Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2)c2cc(Cl)ncc12,HFSJKPOZAFMHDC-UHFFFAOYSA-N
rxn:4:188605:227177,CCOc1c(F)ccc(-c2cccc3ccnc(Cl)c23)c1[N+](=O)[O-],KYWBFKKVCBWVMG-UHFFFAOYSA-N
rxn:4:198637:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(Cl)c3cnccc23)c1F,XZNFEKUWJVYQNR-UHFFFAOYSA-N
rxn:4:188033:223328,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2)c(C#N)o1,CRGCKPFNIWCCIR-UHFFFAOYSA-N
rxn:4:201240:228207,COC(=O)c1ccc(C#N)c([N+](=O)[O-])c1-c1cc(C2CC2)cnc1F,YVHBHZCSVFJWJH-UHFFFAOYSA-N
rxn:4:210300:227795,O=[N+]([O-])c1c(F)ccc(-c2cc(C(F)(F)F)cc3cnc(Cl)nc23)c1F,RKPJJQWSUTZTOS-UHFFFAOYSA-N
rxn:4:196433:229065,Cc1cc(-c2ccnc(C#N)c2)cc(-c2cnco2)c1F,QXVCBQRJBAOLHO-UHFFFAOYSA-N
rxn:4:199100:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2c(Cl)ccnc12,YTVNPTNXUZWNOR-UHFFFAOYSA-N
rxn:4:200111:229096,CCOC(=O)c1c(-c2cc(C)cnc2Cl)ccc(C#N)c1[N+](=O)[O-],VJLLCGVWZDOHQO-UHFFFAOYSA-N
rxn:4:196433:229212,Cc1ccncc1-c1cc(C)c(F)c(-c2cnco2)c1,JSLAHMFCMPANTO-UHFFFAOYSA-N
rxn:4:202849:226737,COC(=O)c1cc(-c2ccc(C(F)(F)F)c(C#N)c2)c(C#N)[nH]1,LFAKTEJIYZFFCC-UHFFFAOYSA-N
rxn:4:197218:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)cc2ccccc12,FWWNTBMDAZBKHC-UHFFFAOYSA-N
rxn:4:188608:227182,CCOc1ccc(-c2ccnc3cc(Cl)ccc23)c(F)c1[N+](=O)[O-],ZKDYTSHADAINRG-UHFFFAOYSA-N
rxn:4:216026:228380,COc1cc(-c2ccc(C#N)c(Cl)c2F)c2c(C#N)cnn2c1,PSQLAPURZJYHOG-UHFFFAOYSA-N
rxn:4:188171:228959,O=[N+]([O-])c1cc(-c2c(F)ccc(F)c2Cl)cc(OC(F)F)c1F,ATNKKWZWJKFHSV-UHFFFAOYSA-N
rxn:4:215391:229044,Cc1cc(Cl)cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c1,HALWMHVZNBSYIR-UHFFFAOYSA-N
rxn:4:211438:228384,Clc1ncc(-c2ccc(-c3nccs3)s2)c2cc[nH]c12,NEXUPBKKKWGIHW-UHFFFAOYSA-N
rxn:4:214956:229157,CCOC(=O)c1cn2c(Cl)cnc(-c3ccnc(C#N)n3)c2n1,JVZGESBUEGFPRC-UHFFFAOYSA-N
rxn:4:217293:228099,CCN(C)c1cncc(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1,SBCKAUXQNPHGSE-UHFFFAOYSA-N
rxn:4:191768:223325,COc1c(Cl)cc(-c2cccc3[nH]nc(C)c23)cc1[N+](=O)[O-],IYTORUQYSYZPPN-UHFFFAOYSA-N
rxn:4:198814:229157,N#Cc1nccc(-c2cc3ccnc(Cl)c3cc2F)n1,QYSKAUMUXCUXGK-UHFFFAOYSA-N
rxn:4:188396:229157,CCOC(=O)c1cc(Cl)nc(-c2ccnc(C#N)n2)c1,RVOUIRUFKCZPSY-UHFFFAOYSA-N
rxn:4:198317:225011,Cc1cncc(-c2cccc(C3(C#N)CCCC3)c2F)c1C,LWKOTIYKUWKQJD-UHFFFAOYSA-N
rxn:4:205382:229075,Cc1cc(-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2F)sc1C#N,ZHTWRECRCNRENC-UHFFFAOYSA-N
rxn:4:211527:226558,CCCOc1c(F)ccc(-c2c[nH]c3cncc(Cl)c23)c1F,NTBBTMDUQKDOFL-UHFFFAOYSA-N
rxn:4:211849:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1cc(F)cc2cnc(Cl)nc12,BQWNEVYACANSGV-UHFFFAOYSA-N
rxn:4:205661:229338,CN(C)S(=O)(=O)c1cncc(-c2ccns2)c1,BUEATQFKRXXDNL-UHFFFAOYSA-N
rxn:4:203107:227417,CN(C)S(=O)(=O)Oc1cncc(-c2ccnc(-c3ccsc3)c2)c1,JAIXHANOJRXLBG-UHFFFAOYSA-N
rxn:4:199168:228355,Clc1ncc(-c2cc(-n3cccn3)cs2)c2c1CCCC2,YUXSXARZGMBLGN-UHFFFAOYSA-N
rxn:4:189262:229009,COC(=O)C(C)(C)c1cncc(-c2cc(C3CC3)cs2)c1,BCLOSUGKXQOEAK-UHFFFAOYSA-N
rxn:4:195714:229338,NS(=O)(=O)c1cc(Cl)cc(-c2ccns2)c1F,VQKWEGWVWOOHRF-UHFFFAOYSA-N
rxn:4:218072:228442,COc1cc(Cl)c(F)cc1-c1c[nH]c2ncc(Cl)nc12,AOTXCNXDYHIBDG-UHFFFAOYSA-N
rxn:4:207987:223423,N#Cc1nc(Cl)sc1-c1cccc(C=NO)c1,LJAUGXMFQQRVCS-UHFFFAOYSA-N
rxn:4:217344:229234,CSc1ccc(-c2c[nH]c3cncc([N+](=O)[O-])c23)s1,WTPSNYLXNLNTKE-UHFFFAOYSA-N
rxn:4:217341:228542,CCCCc1ccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)s1,MKIYKPYCONVDMW-UHFFFAOYSA-N
rxn:4:217293:226425,CC1CCCCN1c1ccc(-c2c[nH]c3ncc(C#N)c(Cl)c23)s1,GKXXYNSSECBKCA-UHFFFAOYSA-N
rxn:4:205061:227414,N#Cc1ncc(-c2ccc(-c3ccncc3)s2)cc1C(F)(F)F,YBMRLMRZUARACV-UHFFFAOYSA-N
rxn:4:211914:226002,CC(=O)Oc1cc(-c2ccnc3[nH]c(C)cc23)ccc1[N+](=O)[O-],WEZSNBBTWWKEGS-UHFFFAOYSA-N
rxn:4:200138:229075,COC(=O)Cc1cc(C#N)c(-c2cc(C)c(C#N)s2)c([N+](=O)[O-])c1,BPOZRVPLIAOQGR-UHFFFAOYSA-N
rxn:4:192048:228628,O=C(c1cncc(-c2cc(C3CCC3)cs2)c1)C1CC1,QJCYPHBJPQWFMF-UHFFFAOYSA-N
rxn:4:207974:226819,N#Cc1ncsc1-c1ccc(-c2ccnc(Cl)n2)s1,LOMFXICKNZJPKF-UHFFFAOYSA-N
rxn:4:188595:227172,CCOc1c(Cl)cc(-c2ccc(F)c3cnccc23)cc1[N+](=O)[O-],BXBXWPRDCLIQOM-UHFFFAOYSA-N
rxn:4:201264:228208,COC(=O)c1c([N+](=O)[O-])ccc(-c2cc(C3CC3)cnc2Cl)c1C#N,GBVILIYVRCKAMT-UHFFFAOYSA-N
rxn:4:202861:228351,O=[N+]([O-])c1ncc(-c2cc(-n3ccnc3)cs2)cc1OC(F)(F)F,WWXWEHJVDFYQLY-UHFFFAOYSA-N
rxn:4:212089:226002,CC(=O)Oc1cc(-c2cn(C)c3cnc(Cl)cc23)ccc1[N+](=O)[O-],RGIVHRLYVLWNLG-UHFFFAOYSA-N
rxn:4:205661:229009,CN(C)S(=O)(=O)c1cncc(-c2cc(C3CC3)cs2)c1,KVECXCUFPMXOIH-UHFFFAOYSA-N
rxn:4:211166:225807,COc1cc(-c2cncs2)cc(-c2nc(Cl)ncc2F)c1,OCQAUOOFDWNOSD-UHFFFAOYSA-N
rxn:4:220438:225764,CCCOc1c(F)c(C)cc(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c1F,SRFGTOLSBHBWDW-UHFFFAOYSA-N
rxn:4:212083:225998,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2Cl)cc([N+](=O)[O-])c1,MLDMYMMVRFYQHI-UHFFFAOYSA-N
rxn:4:188408:223410,CC(C#N)Oc1ccc(-c2c[nH]c3cnccc23)cc1Cl,WYGABBJSKDHNJW-UHFFFAOYSA-N
rxn:4:207987:223437,N#Cc1cc(-c2sc(Cl)nc2C#N)cc(=O)[nH]1,IKJIMAVLPPVERP-UHFFFAOYSA-N
rxn:4:211600:227033,N#Cc1cc(-c2c[nH]c3cncc(F)c23)ccc1C1CC1,IJEIACVAELQDMX-UHFFFAOYSA-N
rxn:4:218072:227650,Clc1cnc2[nH]cc(-c3cncc(-c4cncs4)c3)c2n1,OHZQZKZBWFPEIP-UHFFFAOYSA-N
rxn:4:217341:227648,O=[N+]([O-])c1cnc2[nH]cc(-c3ccnc(-c4cncs4)c3)c2c1,KSVVXAFKKYYXNL-UHFFFAOYSA-N
rxn:4:220438:227899,CCC#Cc1cncc(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c1,LHHVEVGBSMTXIA-UHFFFAOYSA-N
rxn:4:207974:228384,N#Cc1ncsc1-c1ccc(-c2nccs2)s1,YXXBIQPPGGDVCX-UHFFFAOYSA-N
rxn:4:209093:228628,O=C1OCCN1c1cncc(-c2cc(C3CCC3)cs2)c1,DQFGJZUZOFCNLP-UHFFFAOYSA-N
rxn:4:185819:229011,COC(=O)Cc1cc(C#N)c(F)c(-c2ccc(C3CC3)s2)c1,LHAGAQXVUYTPGW-UHFFFAOYSA-N
rxn:4:209093:229009,O=C1OCCN1c1cncc(-c2cc(C3CC3)cs2)c1,MBHSFBDYNKJWEU-UHFFFAOYSA-N
rxn:4:209093:228563,CC(C)Cc1csc(-c2cncc(N3CCOC3=O)c2)c1,CPOXPPNTUUYSSF-UHFFFAOYSA-N
rxn:4:195795:228351,Clc1cc(C2CC2)c(-c2cc(-n3ccnc3)cs2)cn1,YMDOKSDFMRROOK-UHFFFAOYSA-N
rxn:4:205172:228384,COc1cc(-c2ccc(-c3nccs3)s2)cnc1[N+](=O)[O-],OBUHIEXBYRGZFT-UHFFFAOYSA-N
rxn:4:209093:229205,CCc1csc(-c2cncc(N3CCOC3=O)c2)c1,UQJMTOSFOLFYBX-UHFFFAOYSA-N
rxn:4:188189:227972,O=[N+]([O-])c1c(OC(F)F)ccc(-c2cncc(C3CCC3)c2)c1F,SHSPTDVHPBMVPD-UHFFFAOYSA-N
rxn:4:204965:225013,N#CCc1ncsc1-c1cc(-c2cncs2)cc(C2CC2)c1,BJSFBNYDVWUYOM-UHFFFAOYSA-N
rxn:4:210292:229321,O=[N+]([O-])c1cnc2ccc(-c3ccoc3Cl)c(F)c2c1Cl,ZSUMAEQMSLJREQ-UHFFFAOYSA-N
rxn:4:198818:223283,CNc1ccc(-c2ccc3ccnc(Cl)c3c2F)cc1[N+](=O)[O-],RNWFDUXWJFECAQ-UHFFFAOYSA-N
rxn:4:211527:226155,CC(=O)c1cc(-c2c[nH]c3cncc(Cl)c23)cc(C2CC2)c1,UIYCPRHHKYKOSP-UHFFFAOYSA-N
rxn:4:209944:228405,COc1ncc2scc(-c3cc(Cl)c(OC)cc3F)c2n1,YSVMAPSYIWHNRY-UHFFFAOYSA-N
rxn:4:216384:227779,N#Cc1nccc(-c2cc([N+](=O)[O-])cc(F)c2F)n1,SUWUHQNZAZYZJG-UHFFFAOYSA-N
rxn:4:179005:226337,COCc1ccc(F)c(-c2cc(C3CC3)cc(C#N)c2Cl)c1,HPLLTEGPQPQBBP-UHFFFAOYSA-N
rxn:4:191447:225013,CC(=O)Oc1ccnc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1,RSELVRGWTCLUFU-UHFFFAOYSA-N
rxn:4:205045:228711,Cc1cnc(C#N)c(-c2cc([N+](=O)[O-])cc(C#N)c2F)c1,DMNAHCMSWGEEPJ-UHFFFAOYSA-N
rxn:4:192057:227445,N#Cc1cc(-c2cnc(Cl)c(C3CCC3)c2)cc(C2CC2)c1,ULBJWUHJCCOKJP-UHFFFAOYSA-N
rxn:4:181532:226340,CC1(c2ccc(F)c(-c3cc(C#N)cc(C4CC4)c3Cl)c2)CO1,DDRJQMSIYSGDKG-UHFFFAOYSA-N
rxn:4:205061:227423,N#Cc1ncc(-c2ccc(-c3cccnc3)s2)cc1C(F)(F)F,AEHMSFSKRQZCGH-UHFFFAOYSA-N
rxn:4:203107:227422,CN(C)S(=O)(=O)Oc1cncc(-c2cc(-c3cccnc3)cs2)c1,PDPWKNXBPDDGIJ-UHFFFAOYSA-N
rxn:4:196170:229338,Cc1cc(Cl)c(-c2ccns2)cc1S(N)(=O)=O,YHGGDHHDFVYXSY-UHFFFAOYSA-N
rxn:4:207974:228250,N#Cc1ncsc1-c1ccc(-c2ccco2)s1,CYMDQOMBIIIKMD-UHFFFAOYSA-N
rxn:4:208164:227618,Cc1cn(-c2ccc(-c3cnc([N+](=O)[O-])c(F)c3)s2)cn1,JVAWBOQNAFRFPL-UHFFFAOYSA-N
rxn:4:205353:228309,COc1cc(-c2cncc(C3(C#N)CC3)c2)cc(C#N)n1,GPWWORLIODSRRT-UHFFFAOYSA-N
rxn:4:200130:229075,COC(=O)Cc1cc(-c2cc(C)c(C#N)s2)c(C#N)c([N+](=O)[O-])c1,CIUUAHSRTDNHGF-UHFFFAOYSA-N
rxn:4:195608:225275,COCCOc1c(F)c(C)cc(-c2cc(C)cc([N+](=O)[O-])c2Cl)c1F,BBSQKIYHIROGPP-UHFFFAOYSA-N
rxn:4:208319:228421,COc1cc(Cl)cc(-c2cc(C)c(Cl)nc2C#N)c1F,RVYUAIIIKSBFHH-UHFFFAOYSA-N
rxn:4:216384:227327,CC(C)Oc1ccc(-c2ccnc(C#N)n2)cc1Cl,SXFHQKSOVMEDSQ-UHFFFAOYSA-N
rxn:4:199458:229226,CCOC(=O)Cc1cc(C#N)c(-c2ccc(C#N)s2)c([N+](=O)[O-])c1,KLDIKANEHSDJIS-UHFFFAOYSA-N
rxn:4:179607:229157,CC(C)Oc1c(F)cc(-c2ccnc(C#N)n2)cc1Cl,FHVZENMMXJGCTP-UHFFFAOYSA-N
rxn:4:217236:226881,COc1c(F)c(F)c(-c2c[nH]c3ccnc(C#N)c23)c(F)c1F,LLAVMGHNAYDKJW-UHFFFAOYSA-N
rxn:4:217492:228147,CCCc1cc(-c2cc3c(ccn3C)nc2C#N)cnc1Cl,WHAZBPPGRVXCHU-UHFFFAOYSA-N
rxn:4:198861:223214,O=C1NCCc2cc(-c3cnc4c(c3)CCOC4=O)ccc21,BTJGDUXYHJWXOA-UHFFFAOYSA-N
rxn:4:218072:228541,Clc1cnc2[nH]cc(-c3ccc4c(c3)COC4)c2n1,RPDDCSARLMREBY-UHFFFAOYSA-N
rxn:4:203107:227583,CCOc1ccc(-c2cncc(OS(=O)(=O)N(C)C)c2)c(Cl)c1F,BYNYFGZLPVXVES-UHFFFAOYSA-N
rxn:4:208397:227645,Cc1cc([N+](=O)[O-])ncc1-c1ccc(-c2ccncn2)s1,GSXPPALVEIGFMH-UHFFFAOYSA-N
rxn:4:200130:228209,COC(=O)Cc1cc(-c2cc(C#N)c(C)cc2Cl)c(C#N)c([N+](=O)[O-])c1,JBXXQFCQIPSGGW-UHFFFAOYSA-N
rxn:4:211600:227770,COc1ncc(-c2c[nH]c3cncc(F)c23)cc1[N+](=O)[O-],JXGDXQWLQKCOKZ-UHFFFAOYSA-N
rxn:4:217235:223214,N#Cc1ccnc2[nH]cc(-c3ccc4c(c3)CCNC4=O)c12,MLYJUGAOZYLBPJ-UHFFFAOYSA-N
rxn:4:217275:227524,COc1cc(-c2cc3cc[nH]c3nc2C#N)c(F)cc1C#N,OUUOOOSGEQEDRQ-UHFFFAOYSA-N
rxn:4:203107:228404,COc1c(F)ccc(-c2cncc(OS(=O)(=O)N(C)C)c2)c1Cl,VAWRPHPRXHRULQ-UHFFFAOYSA-N
rxn:4:212089:226717,CCOc1ccc(-c2cn(C)c3cnc(Cl)cc23)cc1[N+](=O)[O-],SBJNIZWLUSEVTO-UHFFFAOYSA-N
rxn:4:207980:227176,N#Cc1nscc1-c1ccc2ccnc(Cl)c2c1,ODXXROHLBJXDCG-UHFFFAOYSA-N
rxn:4:217341:228386,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(-c4nccs4)cs3)c2c1,AHMIMSFHQBXRKJ-UHFFFAOYSA-N
rxn:4:217492:225011,Cn1ccc2nc(C#N)c(-c3cccc(C4(C#N)CCCC4)c3F)cc21,UOGFVQPPLJMVNV-UHFFFAOYSA-N
rxn:4:217245:228805,CSc1cccc(-c2c[nH]c3cncc(C#N)c23)c1F,KQSUTQJPRCRRHB-UHFFFAOYSA-N
rxn:4:205245:227972,CCc1cc(C#N)ncc1-c1cncc(C2CCC2)c1,IDCXJKIGAXQWMG-UHFFFAOYSA-N
rxn:4:213504:228240,CN(CC#N)Cc1cncc(-c2ccc(-c3cccs3)s2)c1,ZVJWCHNCAZTWIH-UHFFFAOYSA-N
rxn:4:195164:229157,N#Cc1nccc(-c2cc(F)c([N+](=O)[O-])c(Cl)c2)n1,FYEHHRDPFIWKJK-UHFFFAOYSA-N
rxn:4:217473:226931,Cc1ccc2ncccc2c1-c1ccc2nccnc2c1[N+](=O)[O-],LSMYDELYOUMFCH-UHFFFAOYSA-N
rxn:4:196515:229075,CN=S(C)(=O)c1cccc(-c2cc(C)c(C#N)s2)c1,PKXQZOLSTMQADZ-UHFFFAOYSA-N
rxn:4:206463:229271,COc1cc(-c2cncc(S(=O)(=O)N3CCC(F)(F)C3)c2)sn1,OSSFTGPTWDQYOL-UHFFFAOYSA-N
rxn:4:217275:226043,COc1c(F)cc(Cl)c(-c2cc3cc[nH]c3nc2C#N)c1[N+](=O)[O-],RUUIJTCHQXXDKY-UHFFFAOYSA-N
rxn:4:202849:227988,COC(=O)c1cc(-c2cccc(C3CC3)c2F)c(C#N)[nH]1,FKZWSKZDTBQKCP-UHFFFAOYSA-N
rxn:4:210030:229009,N#Cc1nccc2c(-c3cc(C4CC4)cs3)ccc(Cl)c12,MQDYRZFERQSTFJ-UHFFFAOYSA-N
rxn:4:216384:223366,N#Cc1nccc(-c2cc(Cl)c3cn[nH]c3c2)n1,USVKMSTUUMYDHB-UHFFFAOYSA-N
rxn:4:212255:227685,Cc1ccc(-c2ccc(C#N)c([N+](=O)[O-])c2)c2nc(Cl)ncc12,YIYPCUPBOYFLKR-UHFFFAOYSA-N
rxn:4:217342:228237,CC(C)c1cc(-c2c[nH]c3nccc([N+](=O)[O-])c23)cnc1Cl,AYFBKQOOGGDKRL-UHFFFAOYSA-N
rxn:4:196433:228139,COc1cc(C#N)cc(-c2cc(C)c(F)c(-c3cnco3)c2)c1,XSKKBNRZWNNLJN-UHFFFAOYSA-N
rxn:4:199269:228250,CC1CCc2c(cncc2-c2ccc(-c3ccco3)s2)C1=O,PDKPIGWDSFYLPG-UHFFFAOYSA-N
rxn:4:199269:229011,CC1CCc2c(cncc2-c2ccc(C3CC3)s2)C1=O,TYRWEBKUYNJPGE-UHFFFAOYSA-N
rxn:4:210095:228446,COc1cc(F)cc(-c2cc(F)c3ccnc(C#N)c3c2)c1Cl,RUXNEZPQQCSIMJ-UHFFFAOYSA-N
rxn:4:207305:228352,COc1cc(-c2ccc(-n3cccn3)s2)c2ccnc(C#N)c2c1,BXUKQAGGBQYMHB-UHFFFAOYSA-N
rxn:4:202849:227262,CCCOc1cccc(-c2cc(C(=O)OC)[nH]c2C#N)c1Cl,CBFIWHZOORWUFP-UHFFFAOYSA-N
rxn:4:202945:229009,CCOC(=O)c1nc(Cl)ncc1-c1cc(C2CC2)cs1,JKOWVZAVWCMTAT-UHFFFAOYSA-N
rxn:4:206432:227981,O=S(=O)(c1cncc(-c2ccc(C3CC3)cc2Cl)c1Cl)N1CCCC1,QSZAAWJXYUJPIH-UHFFFAOYSA-N
rxn:4:208319:227798,Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C#N)nc1Cl,BKQAZTPIGPAUPH-UHFFFAOYSA-N
rxn:4:207305:228340,COc1cc(-c2sc(C3CC3)nc2OC)c2ccnc(C#N)c2c1,HNCZMOVUAXFBQD-UHFFFAOYSA-N
rxn:4:211542:227284,N#Cc1cc(-c2cc3c(Cl)ccnn3c2)c(C2CC2)cn1,KMLCWJLBZYSLCC-UHFFFAOYSA-N
rxn:4:202849:227899,CCC#Cc1cncc(-c2cc(C(=O)OC)[nH]c2C#N)c1,YGWCXLZXUYEPOG-UHFFFAOYSA-N
rxn:4:202849:228093,CCCOc1cc(-c2cc(C(=O)OC)[nH]c2C#N)ccn1,HAOFAQNGDFZBKC-UHFFFAOYSA-N
rxn:4:188744:228904,COc1cc(-c2c(OC)ccnc2Cl)ccc1C=C[N+](=O)[O-],PZFNPRYISQGOBC-UHFFFAOYSA-N
rxn:4:216439:225013,Cc1cnc(C#N)c(-c2cc(-c3cncs3)cc(C3CC3)c2)n1,FUVOZRMMQDCYSV-UHFFFAOYSA-N
rxn:4:208388:228354,Cc1c(-c2ccc(-n3ccnc3)s2)cncc1[N+](=O)[O-],AINJJWPLKCKUQZ-UHFFFAOYSA-N
rxn:4:211527:228377,Cc1cc(-c2c[nH]c3cncc(Cl)c23)cc([N+](=O)[O-])c1,DCIJUJAHOXOZMV-UHFFFAOYSA-N
rxn:4:217293:223232,N#Cc1cnc2[nH]cc(-c3cccc(-c4cc[nH]n4)c3)c2c1Cl,DRKSFBBNPDLPAY-UHFFFAOYSA-N
rxn:4:207987:229230,N#Cc1csc(-c2sc(Cl)nc2C#N)c1,NYVQQFIYBJKAFG-UHFFFAOYSA-N
rxn:4:210009:229010,CC(C)c1csc(-c2cnc(C#N)c3ccccc23)c1,NUHNTVWYMREWSQ-UHFFFAOYSA-N
rxn:4:210271:228768,CCc1cc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)c(F)cn1,ZMOKXTJUECHXGO-UHFFFAOYSA-N
rxn:4:217236:226340,N#Cc1cc(-c2c[nH]c3ccnc(C#N)c23)c(Cl)c(C2CC2)c1,WEIKDIZATROEGE-UHFFFAOYSA-N
rxn:4:188313:226433,CC(=O)OCc1cc(-c2cc(C)cc(-c3cncs3)c2)ccn1,YADIBOIUYIVJTA-UHFFFAOYSA-N
rxn:4:218072:227571,CCOc1cc(F)c(-c2c[nH]c3ncc(Cl)nc23)cc1Cl,KZZIMMARZAYPQV-UHFFFAOYSA-N
rxn:4:210009:229234,CSc1ccc(-c2cnc(C#N)c3ccccc23)s1,JXZVCAAAUGKMKC-UHFFFAOYSA-N
rxn:4:198163:226000,CC(=O)Oc1ccc(-c2c(F)ccnc2Cl)cc1[N+](=O)[O-],KKCYRDNXFCQRMO-UHFFFAOYSA-N
rxn:4:203107:226701,CN(C)S(=O)(=O)Oc1cncc(-c2cnc(-c3ccsc3)c(Cl)c2)c1,MEFJSQTYSVLYBE-UHFFFAOYSA-N
rxn:4:199032:229205,CCc1csc(-c2cncc3c2CCCC3=O)c1,WKSZYEUWOBJVEK-UHFFFAOYSA-N
rxn:4:217236:228421,COc1cc(Cl)cc(-c2c[nH]c3ccnc(C#N)c23)c1F,KTGCFCIAAOIUEM-UHFFFAOYSA-N
rxn:4:191991:223410,COc1cc(-c2c[nH]c3cnccc23)cnc1C(C)=O,RWKNIXAXQHTXOG-UHFFFAOYSA-N
rxn:4:192508:226931,Cc1ccc2ncccc2c1-c1ccc(C(C)C)c([N+](=O)[O-])c1,QLVGSVHKTLGXKA-UHFFFAOYSA-N
rxn:4:200130:229013,COC(=O)Cc1cc(-c2sccc2C2CC2)c(C#N)c([N+](=O)[O-])c1,IKNQXOIIFJPSFR-UHFFFAOYSA-N
rxn:4:217298:228562,CCC(C)c1csc(-c2c[nH]c3c(C#N)ncc(F)c23)c1,PKFBLDLBTQRXRL-UHFFFAOYSA-N
rxn:4:203107:227396,CN(C)S(=O)(=O)Oc1cncc(-c2ccnc(-c3cccs3)c2)c1,SDEVRABLAHIEQQ-UHFFFAOYSA-N
rxn:4:212073:225797,Cc1cc2cc(-c3ccc(C(C)(C)C)c([N+](=O)[O-])c3)c(Cl)nc2[nH]1,ZOEDVDFJMJRTHT-UHFFFAOYSA-N
rxn:4:174769:229157,COCCOc1cc(-c2ccnc(C#N)n2)ccc1Cl,INXMMUPLBOTDES-UHFFFAOYSA-N
rxn:4:208303:227323,CCC(C)c1cc(-c2cc(C)cnc2C#N)cnc1Cl,RQYIFJCJJSRQNQ-UHFFFAOYSA-N
rxn:4:198681:226000,CC(=O)Oc1ccc(-c2sc3ccnc(Cl)c3c2C)cc1[N+](=O)[O-],UVOHOMMEYNPCEL-UHFFFAOYSA-N
rxn:4:210005:229101,Cc1ccnc(Cl)c1-c1ccc2ccnc(C#N)c2c1,CAUFZJSZLHTWNR-UHFFFAOYSA-N
rxn:4:188185:226931,Cc1ccc2ncccc2c1-c1ccc([N+](=O)[O-])c(OC(F)F)c1F,FFOLLWKHZXYHLT-UHFFFAOYSA-N
rxn:4:210269:228183,COCc1cc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])ccc1Cl,XQTFYCAIGVQRIY-UHFFFAOYSA-N
rxn:4:189322:229324,CC(C)(C)OC(=O)c1cc(-c2cc(Cl)cs2)cnc1Cl,JRYRXGFQJYZOGW-UHFFFAOYSA-N
rxn:4:210269:228187,COCc1ccc(-c2ccc3cnc(Cl)cc3c2[N+](=O)[O-])c(Cl)c1,KNVWUXWAVFASJR-UHFFFAOYSA-N
rxn:4:195178:229157,N#Cc1nccc(-c2cc(F)c([N+](=O)[O-])cc2F)n1,CSXBQLJXTRDCHD-UHFFFAOYSA-N
rxn:4:189322:229011,CC(C)(C)OC(=O)c1cc(-c2ccc(C3CC3)s2)cnc1Cl,KVBXHGDASQGXDN-UHFFFAOYSA-N
rxn:4:208307:225013,Cc1ccnc(C#N)c1-c1cc(-c2cncs2)cc(C2CC2)c1,FSPQLLCWOIRFHA-UHFFFAOYSA-N
rxn:4:221021:226448,Clc1ncc(-c2n[nH]c3c(Cl)ncnc23)cc1C1CCCC1,HDLLVBWMGDRMPW-UHFFFAOYSA-N
rxn:4:211944:224797,CCCCOc1c(F)c(F)c(-c2c[nH]c3cncc(C)c23)c(F)c1F,SYONYKXHMDVTPL-UHFFFAOYSA-N
rxn:4:191785:228441,COc1c(F)ccc(-c2ccc(SC)c(F)c2Cl)c1[N+](=O)[O-],PIKDROANKMQJTI-UHFFFAOYSA-N
rxn:4:207980:227798,N#Cc1nscc1-c1ccc(Cl)c([N+](=O)[O-])c1F,RPFNAGALKFLDEY-UHFFFAOYSA-N
rxn:4:185819:229202,CCc1ccc(-c2cc(CC(=O)OC)cc(C#N)c2F)s1,GMDGURHDVMKSHU-UHFFFAOYSA-N
rxn:4:205172:223371,COc1cc(-c2cc(Cl)cc3[nH]ncc23)cnc1[N+](=O)[O-],UFHREQYSGBISSS-UHFFFAOYSA-N
rxn:4:210292:223423,O=[N+]([O-])c1cnc2ccc(-c3cccc(C=NO)c3)c(F)c2c1Cl,SDEXBOXIQPTIDJ-UHFFFAOYSA-N
rxn:4:210292:223426,O=[N+]([O-])c1cnc2ccc(-c3cccc(/C=N/O)c3)c(F)c2c1Cl,SDEXBOXIQPTIDJ-IFRROFPPSA-N
rxn:4:191835:223386,COc1c(-c2cc(/C=N/O)ccc2Cl)cc(F)c(F)c1[N+](=O)[O-],YBLYGIQFKDFDLE-NGYBGAFCSA-N
rxn:4:199066:227692,COc1c(-c2ccnc3ccc(C)c(Cl)c23)cccc1[N+](=O)[O-],QFQVCZUQOIVJBW-UHFFFAOYSA-N
rxn:4:184364:229288,CCOC(=O)Cc1cc(C#N)c(F)c(-c2ccc(C)s2)c1,XVLNCDQZMYMFTC-UHFFFAOYSA-N
rxn:4:209944:228434,COc1ncc2scc(-c3ccc(C(F)F)c(F)c3)c2n1,DSRMBZLBGDBHEW-UHFFFAOYSA-N
rxn:4:194461:229331,COC(=O)C1(C)CCc2c(cncc2-c2cccs2)C1=O,NIPYIPUSLUKQDO-UHFFFAOYSA-N
rxn:4:217341:227422,O=[N+]([O-])c1cnc2[nH]cc(-c3cc(-c4cccnc4)cs3)c2c1,ONRMZVLFPKXQFW-UHFFFAOYSA-N
rxn:4:210228:227795,O=[N+]([O-])c1c(F)ccc(-c2ccc([N+](=O)[O-])c3cnccc23)c1F,PCYAKHKCSZXMOW-UHFFFAOYSA-N
rxn:4:203102:227656,CC(C)COc1nc(Cl)ncc1-c1cc(N2CCOCC2)cs1,VGQHRGYXLYGLTA-UHFFFAOYSA-N
rxn:4:202872:227284,N#CCc1ccc(-c2cc(C#N)ncc2C2CC2)cc1[N+](=O)[O-],AVFDBHJLAFIPJI-UHFFFAOYSA-N
rxn:4:217275:226898,Cc1nn(S(=O)(=O)N(C)C)cc1-c1cc2cc[nH]c2nc1C#N,JWBNGWIAVFZETO-UHFFFAOYSA-N
rxn:4:212089:225993,COC(=O)c1ccc(-c2cn(C)c3cnc(Cl)cc23)cc1[N+](=O)[O-],CMUOUEQOYQMBPT-UHFFFAOYSA-N
rxn:4:217344:223386,O=[N+]([O-])c1cncc2[nH]cc(-c3cc(/C=N/O)ccc3Cl)c12,KOSVCVJLLCEJBF-JJPRUIFNSA-N
rxn:4:205260:227172,Cc1cc(-c2ccc(F)c3cnccc23)cc([N+](=O)[O-])c1C#N,URBVOPRUISNXHB-UHFFFAOYSA-N
rxn:4:217298:226134,Cc1c(-c2c[nH]c3c(C#N)ncc(F)c23)cc(C#N)cc1C1CC1,MSVTUTYPDGIHAD-UHFFFAOYSA-N
rxn:4:185771:228244,COc1cc(C)c(-c2ccc(OCCON)cc2F)cc1Cl,WVGDNGYAEGKJDH-UHFFFAOYSA-N
rxn:4:191397:223385,N#CCc1c(F)c(F)cc(-c2cc(C=NO)ccc2Cl)c1F,AAJYKRFUMJKXTN-UHFFFAOYSA-N
rxn:4:205500:228386,CC(C)(C#N)c1cncc(-c2cc(-c3nccs3)cs2)c1,YFZLQQDXRVYEBT-UHFFFAOYSA-N
rxn:4:217245:227872,N#Cc1cncc2[nH]cc(-c3ccc4c(c3)CCC4=O)c12,UOCSIYIXEYWYMS-UHFFFAOYSA-N
rxn:4:195795:228354,Clc1cc(C2CC2)c(-c2ccc(-n3ccnc3)s2)cn1,CJXNXUWTSBOYOZ-UHFFFAOYSA-N
rxn:4:209093:228629,O=C1OCCN1c1cncc(-c2ccc(C3CCC3)s2)c1,IFPFQELRXJONOA-UHFFFAOYSA-N
rxn:4:217245:228279,CCc1cc(F)c(-c2c[nH]c3cncc(C#N)c23)c(F)c1,MYIAMSYWGGRDSJ-UHFFFAOYSA-N
rxn:4:186537:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1-c1ccccc1OC(F)(F)F,XFMFCFIIIODGQV-UHFFFAOYSA-N
rxn:4:217623:228351,Clc1cc(C2CC2)nc2c(-c3cc(-n4ccnc4)cs3)cnn12,JUXNBLNMKWYTHW-UHFFFAOYSA-N
rxn:4:217245:223214,N#Cc1cncc2[nH]cc(-c3ccc4c(c3)CCNC4=O)c12,LXPLCOICNKOCEI-UHFFFAOYSA-N
rxn:4:220838:226023,N#Cc1nc2[nH]ncc2cc1-c1ccc(Cl)c(OCC(F)F)c1F,QKPACGWNNBSVLK-UHFFFAOYSA-N
rxn:4:218162:227414,Clc1ncnc2[nH]cc(-c3ccc(-c4ccncc4)s3)c12,WUELADGTXBJZNY-UHFFFAOYSA-N
rxn:4:217341:228449,CSc1cc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)c(F)cc1Cl,GQDPYDLTXQUEJV-UHFFFAOYSA-N
rxn:4:211350:224292,Cc1cc(-c2csc3cnc(Cl)nc23)ccc1S(=O)(=O)OCC(C)(C)C,OTTSATKLFGVRSP-UHFFFAOYSA-N
rxn:4:209093:229010,CC(C)c1csc(-c2cncc(N3CCOC3=O)c2)c1,SJPCFWROMQXQEQ-UHFFFAOYSA-N
rxn:4:217341:227425,O=[N+]([O-])c1cnc2[nH]cc(-c3cccc(-c4cncs4)c3)c2c1,OHNMMBLURFTWMQ-UHFFFAOYSA-N
rxn:4:209093:228562,CCC(C)c1csc(-c2cncc(N3CCOC3=O)c2)c1,VPJMPCCLKMZBRA-UHFFFAOYSA-N
rxn:4:209558:229009,O=C1COCCN1c1cncc(-c2cc(C3CC3)cs2)c1,ZOVKXHMEZLJJEZ-UHFFFAOYSA-N
rxn:4:195798:228351,Clc1ncc(-c2cc(-n3ccnc3)cs2)cc1C1CC1,WQHZRASFWUPRIP-UHFFFAOYSA-N
rxn:4:210367:225011,Cc1c[nH]c2c(C#N)cc(-c3cccc(C4(C#N)CCCC4)c3F)cc12,CLMUTKVTIIHFBB-UHFFFAOYSA-N
rxn:4:181162:229157,CSc1c(F)c(Cl)cc(-c2ccnc(C#N)n2)c1F,QVDJORUVKAYGHR-UHFFFAOYSA-N
rxn:4:209375:228016,O=C1CCCN1c1cncc(-c2cc(C3CCCC3)cs2)c1,FIFFVXAEVVPCKA-UHFFFAOYSA-N
rxn:4:184398:223328,COC(=O)Cc1ccc(-c2cnc3[nH]cc(C)c3c2)c(C(F)F)c1C#N,VSDGIROOAHTVPI-UHFFFAOYSA-N
rxn:4:211350:226602,CC(C)Oc1cc(F)c(-c2csc3cnc(Cl)nc23)cc1Cl,SWGYBKIHIGZDDA-UHFFFAOYSA-N
rxn:4:195795:228355,Clc1cc(C2CC2)c(-c2cc(-n3cccn3)cs2)cn1,FLFWEJCDNNMGMR-UHFFFAOYSA-N
rxn:4:217313:228354,O=[N+]([O-])c1cccn2c(-c3ccc(-n4ccnc4)s3)cnc12,QRWHLZZNZYGVKE-UHFFFAOYSA-N
rxn:4:210292:229325,O=[N+]([O-])c1cnc2ccc(-c3cscc3Cl)c(F)c2c1Cl,REAJSVHVRRHQQL-UHFFFAOYSA-N
rxn:4:217302:222952,N#Cc1n[nH]c2cc(F)cc(-c3cccc(NC(=O)C(F)(F)F)c3F)c12,IQYCCKIOYYVZCB-UHFFFAOYSA-N
rxn:4:211350:222398,Cc1cc(-c2csc3cnc(Cl)nc23)ccc1NC(=O)NC1CC1,IGYUAFGIRLJWBE-UHFFFAOYSA-N
rxn:4:217236:228427,COc1ccc(-c2c[nH]c3ccnc(C#N)c23)c(F)c1Cl,WFXAVLZXHRXPGO-UHFFFAOYSA-N
rxn:4:211755:229009,Clc1ncc(-c2cc(C3CC3)cs2)c2cccnc12,QPWMLWCFYGRCAS-UHFFFAOYSA-N
rxn:4:212036:226548,COC(=O)Cc1ccc(-c2cnc3[nH]cc(C)c3c2)c(Cl)c1,MPICKAHKZGHHTL-UHFFFAOYSA-N
rxn:4:218116:226023,Fc1c(-c2c[nH]c3nc(Cl)cnc23)ccc(Cl)c1OCC(F)F,AVIWFPXWORWWGK-UHFFFAOYSA-N
rxn:4:205259:223328,Cc1c(C#N)cc(-c2cnc3[nH]cc(C)c3c2)cc1[N+](=O)[O-],MYHDGRIEIBMTRJ-UHFFFAOYSA-N
rxn:4:192548:229009,c1ncc(-c2cc(C3CC3)cs2)cc1OC1CCOC1,RVAAJCKITKFDPN-UHFFFAOYSA-N
rxn:4:200129:229009,COC(=O)Cc1ccc(C#N)c(-c2cc(C3CC3)cs2)c1[N+](=O)[O-],CMRRRTDSJAXYMX-UHFFFAOYSA-N
rxn:4:199269:226043,COc1c(F)cc(Cl)c(-c2cncc3c2CCC(C)C3=O)c1[N+](=O)[O-],RYLHFSIJXLPTGG-UHFFFAOYSA-N
rxn:4:188033:229009,COC(=O)c1cc(-c2cc(C3CC3)cs2)c(C#N)o1,GDLBZOAOUKFYML-UHFFFAOYSA-N
rxn:4:202849:227772,COC(=O)c1cc(-c2cncc(OC(F)(F)F)c2)c(C#N)[nH]1,XPHSEVWSZPDIFV-UHFFFAOYSA-N
rxn:4:201458:225971,CCN(CC)S(=O)(=O)c1cncc(-c2cnc(Cl)c(-n3ccc(C)n3)c2)c1Cl,NFRKDPIMOMNKEF-UHFFFAOYSA-N
rxn:4:217275:223283,CNc1ccc(-c2cc3cc[nH]c3nc2C#N)cc1[N+](=O)[O-],FTFFPEBWDHFUOJ-UHFFFAOYSA-N
rxn:4:210086:225508,Cn1nc(C2CC2)c2cc(-c3cc(Cl)c4ccnc(C#N)c4c3)ccc21,PAYNZUKEVHITAL-UHFFFAOYSA-N
rxn:4:216026:227323,CCC(C)c1cc(-c2cc(OC)cn3ncc(C#N)c23)cnc1Cl,YVBYWRJNJLQIRX-UHFFFAOYSA-N
rxn:4:201259:229009,COC(=O)c1cc(-c2cc(C3CC3)cs2)cc([N+](=O)[O-])c1C#N,YMGBJNNKDQLCHS-UHFFFAOYSA-N
rxn:4:217551:228110,CCc1cnc(C#N)cc1-c1cc(C)cn2c([N+](=O)[O-])cnc12,LIWCADAPDOAIFF-UHFFFAOYSA-N
rxn:4:210459:227449,Cc1cc(-c2ccc(C3CCOCC3)s2)c2ccnc(C#N)c2c1Cl,KXCLIDOTUQDFED-UHFFFAOYSA-N
rxn:4:207987:225016,N#Cc1nc(Cl)sc1-c1cc(-c2cscn2)cc(C2CC2)c1,DPBIUIYLNZHWQZ-UHFFFAOYSA-N
rxn:4:199269:223346,CC1CCc2c(cncc2-c2ccc3c(c2)CNC3=O)C1=O,YSXRFXYKNXWDMF-UHFFFAOYSA-N
rxn:4:199269:229096,Cc1cnc(Cl)c(-c2cncc3c2CCC(C)C3=O)c1,ZCOSJKFSTAOFFW-UHFFFAOYSA-N
rxn:4:217302:229011,N#Cc1n[nH]c2cc(F)cc(-c3ccc(C4CC4)s3)c12,JPJMPRUVYXDHKG-UHFFFAOYSA-N
rxn:4:217551:227449,Cc1cc(-c2ccc(C3CCOCC3)s2)c2ncc([N+](=O)[O-])n2c1,ALJBFVJGAAZJQC-UHFFFAOYSA-N
rxn:4:195067:226329,N#CC1(c2ccc(-c3cc(F)ccc3N=C=S)cc2F)CC1,PIBUEUHABSDFRJ-UHFFFAOYSA-N
rxn:4:201458:226433,CCN(CC)S(=O)(=O)c1cncc(-c2cc(C)cc(-c3cncs3)c2)c1Cl,OBGBVVKFAIOVEK-UHFFFAOYSA-N
rxn:4:202849:227429,COC(=O)c1cc(-c2cncc(-c3cccs3)c2)c(C#N)[nH]1,NKZCISUZLKXICL-UHFFFAOYSA-N
rxn:4:205038:227178,N#Cc1c(F)cc(-c2cccc3cnc(Cl)cc23)cc1[N+](=O)[O-],GAORHELVBAQQIS-UHFFFAOYSA-N
rxn:4:195076:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1Cl,AHTPRBRPZGDGML-UHFFFAOYSA-N
rxn:4:205425:229157,N#Cc1nccc(-c2cc(-c3cnco3)cc([N+](=O)[O-])c2)n1,LFBIDLBTQXFORE-UHFFFAOYSA-N
rxn:4:212255:229100,Cc1nccc(-c2ccc(C)c3cnc(Cl)nc23)c1F,NBUJDFYCFUPMFQ-UHFFFAOYSA-N
rxn:4:197422:227026,COc1ccc(-c2ccc(C#N)c(C3CC3)c2)c2cc(Cl)ncc12,ZCBKXNPRBUWQCQ-UHFFFAOYSA-N
rxn:4:211903:227798,Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c2[nH]ncc12,JONIWQUMLAZGNF-UHFFFAOYSA-N
rxn:4:200101:229096,CCOC(=O)c1cc(C#N)c([N+](=O)[O-])c(-c2cc(C)cnc2Cl)c1,CSPZYGKTXDIRTC-UHFFFAOYSA-N
rxn:4:188626:227177,CCOc1cc(-c2cccc3ccnc(Cl)c23)cc(F)c1[N+](=O)[O-],XKIGYBBVFULARS-UHFFFAOYSA-N
rxn:4:217551:226599,CCOc1c(F)cc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(C)c1F,VJTYQMWBQBOESK-UHFFFAOYSA-N
rxn:4:212255:228272,COc1c(C)ccc(-c2ccc(C)c3cnc(Cl)nc23)c1F,REMKBXOPZREQKX-UHFFFAOYSA-N
rxn:4:212256:228368,Cc1cc(-c2cccc([N+](=O)[O-])c2C)c2nc(Cl)ncc2c1,MKYRYPUJFPGEJY-UHFFFAOYSA-N
rxn:4:210111:223385,ON=Cc1ccc(Cl)c(-c2c(Cl)c(C(F)(F)F)cc3[nH]ncc23)c1,VYARCWCOVBGWDX-UHFFFAOYSA-N
rxn:4:200132:229106,COC(=O)Cc1cc(C#N)c([N+](=O)[O-])c(-c2cc(C)cnc2F)c1,LWXFSDICHDSEHM-UHFFFAOYSA-N
rxn:4:191773:223385,COc1c(F)cc(-c2cc(C=NO)ccc2Cl)cc1[N+](=O)[O-],UDHQHLGHBFRCJL-UHFFFAOYSA-N
rxn:4:184653:229096,CCOC(=O)Cc1cc(-c2cc(C)cnc2Cl)cc(C#N)c1C,DHYAPQLAYSBFRN-UHFFFAOYSA-N
rxn:4:188608:228688,CCOc1cnccc1-c1ccc(OCC)c([N+](=O)[O-])c1F,MAXZGDHMVDYAME-UHFFFAOYSA-N
rxn:4:200146:229128,COC(=O)Cc1cc(-c2cc(Cl)cnc2C)cc(C#N)c1[N+](=O)[O-],ZEPQOUZRTYCQCD-UHFFFAOYSA-N
rxn:4:211849:227795,O=[N+]([O-])c1c(F)ccc(-c2cc(F)cc3cnc(Cl)nc23)c1F,NZZFJZJIJACGLH-UHFFFAOYSA-N
rxn:4:186179:229106,COC(=O)Cc1cc(C#N)cc(-c2cc(C)cnc2F)c1C,BEZHVLUJMOADES-UHFFFAOYSA-N
rxn:4:205172:225349,CCCOc1c(F)c(F)c(-c2cnc([N+](=O)[O-])c(OC)c2)c(F)c1F,JRYNEOJWKMROEA-UHFFFAOYSA-N
rxn:4:217231:226326,N#Cc1n[nH]c2cccc(-c3cccc(C4(C#N)CC4)c3F)c12,BKXHIZFFDBJGIY-UHFFFAOYSA-N
rxn:4:200137:228902,COC(=O)Cc1ccc(-c2cc(OC)cnc2Cl)c(C#N)c1[N+](=O)[O-],YBSHKRXZECNVKB-UHFFFAOYSA-N
rxn:4:195086:227323,CCC(C)c1cc(-c2cccc([N+](=O)[O-])c2F)cnc1Cl,FDBYXIAYNUYFCU-UHFFFAOYSA-N
rxn:4:212338:225011,Cc1ccc(-c2cccc(C3(C#N)CCCC3)c2F)c2c(C)n[nH]c12,QTMYEJFJFZSKBT-UHFFFAOYSA-N
rxn:4:217305:223328,Cc1c[nH]c2ncc(-c3cc([N+](=O)[O-])c4[nH]ncc4c3)cc12,WZAARXCSZYOCGO-UHFFFAOYSA-N
rxn:4:192189:229106,COc1c(C)cc(-c2cc(C)cnc2F)cc1[N+](=O)[O-],XMNFKCCOIUISCN-UHFFFAOYSA-N
rxn:4:211527:225738,CCCCOc1cc(F)c(-c2c[nH]c3cncc(Cl)c23)cc1F,WCPZKOJKRZDJPD-UHFFFAOYSA-N
rxn:4:212083:227508,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2Cl)cc(C)n1,YBQUZJQQEKMHDI-UHFFFAOYSA-N
rxn:4:210235:228384,O=[N+]([O-])c1ncc(-c2ccc(-c3nccs3)s2)c2ccccc12,ASBVKXGUGNARNL-UHFFFAOYSA-N
rxn:4:210292:229332,O=[N+]([O-])c1cnc2ccc(-c3ccoc3)c(F)c2c1Cl,YAKNHUMKNSTWFN-UHFFFAOYSA-N
rxn:4:217245:228215,Cc1ccc(-c2c[nH]c3cncc(C#N)c23)c(F)c1C#N,JHZCBKJMFKERMP-UHFFFAOYSA-N
rxn:4:191582:226931,Cc1ccc2ncccc2c1-c1ccc(C(F)F)cc1[N+](=O)[O-],SEHGWMBQBJVRTJ-UHFFFAOYSA-N
rxn:4:211350:228404,COc1c(F)ccc(-c2csc3cnc(Cl)nc23)c1Cl,OLAYRFLLSRYXRA-UHFFFAOYSA-N
rxn:4:198416:229011,Clc1ncc(-c2ccc(C3CC3)s2)c2sccc12,ABIJGTQGOLPQND-UHFFFAOYSA-N
rxn:4:196032:228563,CC(=O)c1cc(-c2cc(CC(C)C)cs2)cnc1C,NBZUOHQYEPGYCY-UHFFFAOYSA-N
rxn:4:208291:225013,Cc1nccc(-c2cc(-c3cncs3)cc(C3CC3)c2)c1C#N,OSAJNBGBASWQNX-UHFFFAOYSA-N
rxn:4:211438:228386,Clc1ncc(-c2cc(-c3nccs3)cs2)c2cc[nH]c12,UDHSHPHIIKOAQW-UHFFFAOYSA-N
rxn:4:218112:227555,CCOc1c(Cl)ccc(-c2cccc3nc(Cl)nn23)c1F,TXSPGKUXJIPBHJ-UHFFFAOYSA-N
rxn:4:212255:228698,CCC(=O)c1ccc(-c2ccc(C)c3cnc(Cl)nc23)s1,OAINARSSRIHRJM-UHFFFAOYSA-N
rxn:4:215391:223415,NS(=O)(=O)c1ncc(-c2cccc3[nH]cnc23)cc1[N+](=O)[O-],XJTRMSYOSQHXMZ-UHFFFAOYSA-N
rxn:4:194461:228562,CCC(C)c1csc(-c2cncc3c2CCC(C)(C(=O)OC)C3=O)c1,UADNOJDRUBHKDL-UHFFFAOYSA-N
rxn:4:195525:229009,CCc1cc(Cl)ncc1-c1cc(C2CC2)cs1,JYJJFPCXIUBIQU-UHFFFAOYSA-N
rxn:4:188744:228208,COc1cc(-c2cc(C3CC3)cnc2Cl)ccc1C=C[N+](=O)[O-],XYINQMQVRCGMMG-UHFFFAOYSA-N
rxn:4:208261:229202,C#Cc1ncc(-c2ccc(CC)s2)c(C)n1,LOODGXCSDDZBIM-UHFFFAOYSA-N
rxn:4:217504:227787,Cc1cc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c2c(C#N)nccn12,RRQNEIJZIUVHBJ-UHFFFAOYSA-N
rxn:4:208303:228147,CCCc1cc(-c2cc(C)cnc2C#N)cnc1Cl,ZEPFPTCHQNANKE-UHFFFAOYSA-N
rxn:4:221039:225762,Cc1cn2ncnc2c(-c2cc(Cl)c(F)c(OCC(C)C)c2)n1,LLAVWGMGYKMZAM-UHFFFAOYSA-N
rxn:4:212083:225369,COC(=O)c1cc(-c2cnc3[nH]cc(C)c3c2Cl)c(Cl)c([N+](=O)[O-])c1,DABMCFBQHITIOZ-UHFFFAOYSA-N
rxn:4:210271:225523,CCOC(=O)CCc1cccc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)c1,BKGKAAOAZDKPTK-UHFFFAOYSA-N
rxn:4:206332:227178,O=[N+]([O-])c1cc(-c2cccc3cnc(Cl)cc23)ccc1N1CCCC1,VXZXYPSIQGBBLX-UHFFFAOYSA-N
rxn:4:188994:228018,COC(=O)C1(c2cncc(-c3cc(F)cc(C4CC4)c3)c2)CC1,DIGQZQAGPVQYMV-UHFFFAOYSA-N
rxn:4:217236:226754,CCOc1c(F)cc(F)c(-c2c[nH]c3ccnc(C#N)c23)c1F,BPGXGCNHJJLXAM-UHFFFAOYSA-N
rxn:4:195160:226047,O=[N+]([O-])c1cc(F)cc(-c2ccc(OC(F)(F)F)c(F)c2F)c1Cl,YVROGYAFZZLICV-UHFFFAOYSA-N
rxn:4:205172:223376,COc1cc(-c2c(Cl)ccc3[nH]ncc23)cnc1[N+](=O)[O-],HVHWMTYPPJYTEI-UHFFFAOYSA-N
rxn:4:177450:229157,N#Cc1nccc(-c2ccc(Cl)c(OCC3CCC3)c2)n1,LRUHZOMYNWIXCT-UHFFFAOYSA-N
rxn:4:211350:227419,Fc1nc(C2CCC2)ccc1-c1csc2cnc(Cl)nc12,BLZXTRZIJBKMQZ-UHFFFAOYSA-N
rxn:4:205321:226340,N#Cc1cc(-c2cc(C3(C#N)CC3)ccn2)c(Cl)c(C2CC2)c1,LJJCTDRTEBHIDZ-UHFFFAOYSA-N
rxn:4:192292:226340,N#Cc1cc(-c2cc(OC3CCC3)ccn2)c(Cl)c(C2CC2)c1,AMEWPMBTOZJYBM-UHFFFAOYSA-N
rxn:4:205172:223375,COc1cc(-c2cc(F)cc3[nH]ncc23)cnc1[N+](=O)[O-],ZNWWRKQZYICWJI-UHFFFAOYSA-N
rxn:4:188185:227845,O=[N+]([O-])c1ccc(-c2cccc3cnccc23)c(F)c1OC(F)F,JRTIAWSVDKGNRR-UHFFFAOYSA-N
rxn:4:209944:228723,COc1ncc2scc(-c3ccc(C#N)c(F)c3)c2n1,QNWUWEJFEMJSAN-UHFFFAOYSA-N
rxn:4:208263:225013,CC(=O)c1ncncc1-c1cc(-c2cncs2)cc(C2CC2)c1,IOVAESVXNOUSAL-UHFFFAOYSA-N
rxn:4:202874:227284,N#CCc1cc(-c2cc(C#N)ncc2C2CC2)cc([N+](=O)[O-])c1,OLIIJHVGWPGGHU-UHFFFAOYSA-N
rxn:4:195752:227283,N#Cc1cc(-c2cc(C3CC3)ccn2)cc(C2CC2)n1,HZXGJWCZQRELMS-UHFFFAOYSA-N
rxn:4:176994:229157,N#Cc1nccc(-c2ccc(Cl)c(OCC3CC3)c2)n1,YPEXPIIPEWNMMH-UHFFFAOYSA-N
rxn:4:217241:228016,N#Cc1cc(-c2cc(C3CCCC3)cs2)c2cc[nH]c2n1,DRONXKDURLQXPH-UHFFFAOYSA-N
rxn:4:211580:227028,N#CC1(c2cccc(-c3cc4cc[nH]c4nc3F)c2)CC1,KMUFOFPCQQOVHR-UHFFFAOYSA-N
rxn:4:208319:223048,Cc1cc(-c2cccc(C(=O)NC3CC3)c2F)c(C#N)nc1Cl,AGPBNHPJCBMZNX-UHFFFAOYSA-N
rxn:4:178869:227284,COC(=O)c1cc(Cl)cc(-c2cc(C#N)ncc2C2CC2)c1F,BBJOZUIIMJSJCO-UHFFFAOYSA-N
rxn:4:188268:227284,COC(=O)c1cc(C#N)cc(-c2cc(C#N)ncc2C2CC2)c1F,FVGOGUKFMDELMC-UHFFFAOYSA-N
rxn:4:217490:227620,Cc1cc2c(-c3cc(-n4ccnc4C)cs3)cc(C#N)nc2[nH]1,XSHJAHBAVUGXHS-UHFFFAOYSA-N
rxn:4:199168:227404,Clc1ncc(-c2cc(N3CCCCC3)cs2)c2c1CCCC2,YUVDGGYRGYDSOH-UHFFFAOYSA-N
rxn:4:205365:228234,NS(=O)(=O)c1ccc(-c2c(C3CC3)ccnc2F)cc1[N+](=O)[O-],VBHIUSPQENWHBM-UHFFFAOYSA-N
rxn:4:208301:228213,Cc1cc(C#N)ncc1-c1cc(-n2cccc2)cs1,RXITXSJRKVOPIH-UHFFFAOYSA-N
rxn:4:191774:227972,COc1ccc(-c2cncc(C3CCC3)c2)c(F)c1[N+](=O)[O-],NJGZKMXLKYCQEW-UHFFFAOYSA-N
rxn:4:217341:223238,O=[N+]([O-])c1cnc2[nH]cc(-c3cccc(-c4cn[nH]c4)c3)c2c1,NVNSHERNFRPYNA-UHFFFAOYSA-N
rxn:5:194947:229071:228419,COc1cc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)ccn1,IIMIPWKTMRFWGH-UHFFFAOYSA-N
rxn:5:179174:228319:228811,CO/C=C/c1cccc(-c2ccnc(OC)c2OC)c1-c1cc(SC)ccc1F,BVORWYAEDBYWLF-ACCUITESSA-N
rxn:5:195435:229337:228570,CC(=O)c1cc(-c2cncc(C3CC3)c2)cc(-c2cnco2)n1,DQHJQZUHWUGATR-UHFFFAOYSA-N
rxn:5:181071:227764:227034,COc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cc(F)c(C(F)F)c(F)c1,BZANFMITTYDPDR-UHFFFAOYSA-N
rxn:5:194936:223370:227989,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cc(C#CC)ccc1F,HOSFDOXMEALWMB-UHFFFAOYSA-N
rxn:5:198446:228319:227100,COc1nccc(-c2ccc3cnsc3c2-c2c(C)cc(C3CC3)cc2F)c1OC,ZJRCEAHZVDQXOZ-UHFFFAOYSA-N
rxn:5:198405:227034:228428,COc1cc(F)c(F)c(-c2nccc3occ(-c4c(C#N)cccc4C4CC4)c23)c1,UWCNRIJOMBRQGK-UHFFFAOYSA-N
rxn:5:180883:229063:227832,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(C2CC2)cc1C,QZSWLKIOHQXZEV-UHFFFAOYSA-N
rxn:5:194936:228110:223463,C#Cc1ncc(-c2cc(C#N)ncc2CC)cc1-c1ccc[nH]1,QARIBQBWNVITDI-UHFFFAOYSA-N
rxn:5:179174:228046:228430,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1c(F)cc(SC)cc1F,MXUGSQRWFOHDJF-FMIVXFBMSA-N
rxn:5:194936:223346:229255,C#Cc1ncc(-c2ccc3c(c2)CNC3=O)cc1-c1ccncc1F,WKPABJAMTQYCIB-UHFFFAOYSA-N
rxn:5:180883:227649:228791,C#Cc1cccc(-c2ccnc(-c3nccs3)c2)c1-c1ccc(SC)cc1F,DDUDGCWIWZNNAD-UHFFFAOYSA-N
rxn:5:194949:227031:229100,Cc1nccc(-c2cccc(C#N)c2-c2ccc(C3CC3)cc2C#N)c1F,INNBAMRJYFGUNR-UHFFFAOYSA-N
rxn:5:194949:227980:229228,N#Cc1cccc(-c2ccsc2C#N)c1-c1ccc(C2CC2)cc1F,GXZKVUSPDXZSNB-UHFFFAOYSA-N
rxn:5:194947:229177:226881,COc1c(F)c(F)c(-c2c(C#N)cccc2-c2c(F)cncc2F)c(F)c1F,LXBOEONAXMYIML-UHFFFAOYSA-N
rxn:5:182898:228711:229338,Cc1cnc(C#N)c(-c2cc3c(c(-c4ccns4)c2)CCC3)c1,JMZJVPIJYVCIOL-UHFFFAOYSA-N
rxn:5:180883:229065:227980,C#Cc1cccc(-c2ccnc(C#N)c2)c1-c1ccc(C2CC2)cc1F,HLUIVNXQRKWAGW-UHFFFAOYSA-N
rxn:5:180883:228913:227100,C#Cc1cccc(-c2ccnc(OC)c2F)c1-c1c(C)cc(C2CC2)cc1F,XYSLPNAQOOOBTK-UHFFFAOYSA-N
rxn:5:180883:223408:228009,C#Cc1cccc(-c2cccc3cn[nH]c23)c1-c1ccc(C2CC2)c(F)c1,VFSLJKFFDDTAMR-UHFFFAOYSA-N
rxn:5:180883:223446:228613,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(CC)c(F)c1,YABLEPUQQLEUAZ-UHFFFAOYSA-N
rxn:5:180883:223446:228534,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc2ccoc2c1,UPBPFVYWNKZPDW-UHFFFAOYSA-N
rxn:5:179174:228046:228408,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1cc(F)c(OC)cc1F,BMVWNIWRSUQCFY-FMIVXFBMSA-N
rxn:5:194936:223468:228243,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(C(C)=O)c1F,RNRJYAONVUNKJZ-UHFFFAOYSA-N
rxn:5:194936:229299:228923,C#Cc1ncc(-c2ccn(C)n2)cc1-c1c(SC)ccnc1F,JDUUDUHEROFKCA-UHFFFAOYSA-N
rxn:5:194936:223319:228883,C#Cc1ncc(-c2cc(C)c3[nH]ncc3c2)cc1-c1cc(C#N)cnc1F,BQJDTKJPJNJIRK-UHFFFAOYSA-N
rxn:5:194936:223337:228883,C#Cc1ncc(-c2cc3cc[nH]c3cc2F)cc1-c1cc(C#N)cnc1F,QQBHAKYZLCFXLF-UHFFFAOYSA-N
rxn:5:194936:223414:228883,C#Cc1ncc(-c2ccnc3[nH]ccc23)cc1-c1cc(C#N)cnc1F,YARDUARCDCPKBI-UHFFFAOYSA-N
rxn:5:194936:228996:227780,C#Cc1ncc(-c2ccnc(CC)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,NCOMZVVLKUUQLS-UHFFFAOYSA-N
rxn:5:194936:223346:228923,C#Cc1ncc(-c2ccc3c(c2)CNC3=O)cc1-c1c(SC)ccnc1F,WJSLBYATDVFISM-UHFFFAOYSA-N
rxn:5:194936:223375:228883,C#Cc1ncc(-c2cc(F)cc3[nH]ncc23)cc1-c1cc(C#N)cnc1F,FKMXMLMXWIXILU-UHFFFAOYSA-N
rxn:5:194936:229305:227780,C#Cc1ncc(-c2cn(C)cn2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ITDMYFHPAZWICJ-UHFFFAOYSA-N
rxn:5:194936:223304:227780,C#Cc1ncc(-c2ccc3[nH]c(C)cc3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZDYJQPYIQADQNO-UHFFFAOYSA-N
rxn:5:194936:222416:228923,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1c(SC)ccnc1F,DHFRCOYJPNMXDT-UHFFFAOYSA-N
rxn:5:194936:225790:227780,C#Cc1ncc(-c2cccc(-c3noc(CC)n3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZRUMUKUJEKCOFR-UHFFFAOYSA-N
rxn:5:194936:228229:227780,C#Cc1ncc(-c2ccn(C3CC3)c(=O)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,PXKNZQOBXLMXGT-UHFFFAOYSA-N
rxn:5:194936:223379:228883,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1cc(C#N)cnc1F,WYVLHMLCMVXVEG-UHFFFAOYSA-N
rxn:5:194936:227428:227780,C#Cc1ncc(-c2cncc(-c3ccco3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,IXNBDAZLLCXNBX-UHFFFAOYSA-N
rxn:5:194936:223379:229177,C#Cc1ncc(-c2ccc3[nH]c(=O)oc3c2)cc1-c1c(F)cncc1F,PAWQYAWZLPFJRQ-UHFFFAOYSA-N
rxn:5:194936:223416:227685,C#Cc1ncc(-c2c[nH]c3ncccc23)cc1-c1ccc(C#N)c([N+](=O)[O-])c1,MKPFQSNQLZERGU-UHFFFAOYSA-N
rxn:5:194936:227026:228883,C#Cc1ncc(-c2ccc(C#N)c(C3CC3)c2)cc1-c1cc(C#N)cnc1F,PMRUZAFAODLNQL-UHFFFAOYSA-N
rxn:5:194936:223353:227780,C#Cc1ncc(-c2cccc(NC(C)=O)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,HHWDKQQUGGTCNV-UHFFFAOYSA-N
rxn:5:194936:223392:228923,C#Cc1ncc(-c2ccc3[nH]ccc3c2)cc1-c1c(SC)ccnc1F,KINNQSWDBXTWLH-UHFFFAOYSA-N
rxn:5:198405:227034:229140,N#Cc1cccc(C2CC2)c1-c1coc2ccnc(-c3cccc(F)c3F)c12,ZIZQWBSBYGLVLY-UHFFFAOYSA-N
rxn:5:180883:229244:227980,C#Cc1cccc(-c2ccnc(C)n2)c1-c1ccc(C2CC2)cc1F,GVYMJWIMLXVLGA-UHFFFAOYSA-N
rxn:5:180883:223446:228539,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc2ccsc2c1,XUUKNEUYKLFZJP-UHFFFAOYSA-N
rxn:5:194947:229177:228520,Cc1cc(C)c(-c2c(C#N)cccc2-c2c(F)cncc2F)cc1C,MSZIBSCNUIIINN-UHFFFAOYSA-N
rxn:5:180883:223446:229037,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(C)c(F)c1,OLCJOLQCFOZAMK-UHFFFAOYSA-N
rxn:5:198405:227034:229216,N#Cc1cccc(C2CC2)c1-c1coc2ccnc(-c3ccccc3F)c12,WHAQIHABLKHHEJ-UHFFFAOYSA-N
rxn:5:195436:228711:229338,CC(=O)c1cc(-c2cc(C)cnc2C#N)cc(-c2ccns2)n1,DQSOYBQBXBRSMO-UHFFFAOYSA-N
rxn:5:180883:228040:227980,C#Cc1cccc(-c2ccnc3ccncc23)c1-c1ccc(C2CC2)cc1F,MSJVANQXCMCKNF-UHFFFAOYSA-N
rxn:5:194947:229177:226134,Cc1c(-c2c(C#N)cccc2-c2c(F)cncc2F)cc(C#N)cc1C1CC1,VDRKZALHDVTKBJ-UHFFFAOYSA-N
rxn:5:194936:223467:226692,C#Cc1ncc(-c2ncc[nH]2)cc1-c1ccc(-c2c(C)noc2C)s1,NPZIKXFFFNEPCF-UHFFFAOYSA-N
rxn:5:194949:226134:229100,Cc1nccc(-c2cccc(C#N)c2-c2cc(C#N)cc(C3CC3)c2C)c1F,PQDCRMGHVRVYGL-UHFFFAOYSA-N
rxn:5:194936:227150:229255,C#Cc1ncc(-c2cc(C)c3c(cnn3C)c2)cc1-c1ccncc1F,GQJMTRVYECRXGO-UHFFFAOYSA-N
rxn:5:198405:227034:223451,N#Cc1cccc(C2CC2)c1-c1coc2ccnc(-c3ccccc3)c12,MXAJZFAAFLKZSL-UHFFFAOYSA-N
rxn:5:179174:228046:228231,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(N(C)C)cc1F,MQYUMMZTQLKQBH-NTCAYCPXSA-N
rxn:5:194949:227980:229238,CSc1sccc1-c1cccc(C#N)c1-c1ccc(C2CC2)cc1F,IDENAZFWHNVVHV-UHFFFAOYSA-N
rxn:5:182895:228711:229336,Cc1cnc(C#N)c(-c2cc(-c3cncs3)cc3c2CCC3)c1,JYEORKJAKFYEHQ-UHFFFAOYSA-N
rxn:5:194936:223370:229273,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1scnc1OC,DACGMVOCFGCSQR-UHFFFAOYSA-N
rxn:5:194936:222416:227645,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1ccc(-c2ccncn2)s1,DOIKLUJYIPWKAZ-UHFFFAOYSA-N
rxn:5:198248:228319:227100,COc1nccc(-c2ccnc(C)c2-c2c(C)cc(C3CC3)cc2F)c1OC,HOVKHBRYCNHYIO-UHFFFAOYSA-N
rxn:5:194936:223468:228764,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccnc(OC)c1C,NKFPUGMLXAOYJQ-UHFFFAOYSA-N
rxn:5:194947:229283:226881,COc1c(F)c(F)c(-c2c(C#N)cccc2-c2ccncc2)c(F)c1F,PVLNSQVFSSPKQE-UHFFFAOYSA-N
rxn:5:181072:228046:228009,CSc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C2CC2)c(F)c1,PAIIQAYUBGGSGN-UHFFFAOYSA-N
rxn:5:194949:228420:229001,CCc1cnccc1-c1cccc(C#N)c1-c1cc(F)c(SC)c(F)c1,VAZSDZYSECYILQ-UHFFFAOYSA-N
rxn:5:194947:223425:228792,CSc1ccc(-c2c(C#N)cccc2-c2ccccc2C=NO)cc1F,KDXJMWBXNYJPHH-UHFFFAOYSA-N
rxn:5:180883:228914:228419,C#Cc1cccc(-c2ccnc(F)c2OC)c1-c1cc(F)c(SC)cc1F,ZXBHCJWJEULPLS-UHFFFAOYSA-N
rxn:5:194947:223446:228641,Cc1cc(-c2cccc(C#N)c2-c2cc(C)c(C)cc2F)ccn1,IRTHEYDNOSVLFF-UHFFFAOYSA-N
rxn:5:180883:227647:228419,C#Cc1cccc(-c2ccnc(-c3cscn3)c2)c1-c1cc(F)c(SC)cc1F,GHBTWHABWNKVON-UHFFFAOYSA-N
rxn:5:194936:229331:227686,C#Cc1ncc(-c2cccs2)cc1-c1ccc(OC)c([N+](=O)[O-])c1,XNLCAIRPILXVKL-UHFFFAOYSA-N
rxn:5:180883:228319:228649,C#Cc1cccc(-c2ccnc(OC)c2OC)c1-c1c(C)cc(C)cc1F,VWBDLLNQOLQOTC-UHFFFAOYSA-N
rxn:5:194947:228594:228419,CCc1cc(-c2cccc(C#N)c2-c2cc(F)c(SC)cc2F)cc(C)n1,YVZSLDPMRDSLPY-UHFFFAOYSA-N
rxn:5:182506:228319:229050,COc1nccc(-c2cccc(C)c2-c2cc3sccc3s2)c1OC,HBGQXTXMJHVWAI-UHFFFAOYSA-N
rxn:5:180883:228930:228009,C#Cc1cccc(-c2ccnc(F)c2SC)c1-c1ccc(C2CC2)c(F)c1,LOIYAKRQDDCQFV-UHFFFAOYSA-N
rxn:5:194936:223466:228114,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccc(C#N)c(OC)c1,IEBOHQHOCAORKD-UHFFFAOYSA-N
rxn:5:194936:223404:228475,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cccc([N+](=O)[O-])c1F,HFQCMLZQUMKMOX-UHFFFAOYSA-N
rxn:5:194936:227443:227780,C#Cc1ncc(-c2cncc(-c3ccsc3)c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,JELINDNYUARSQY-UHFFFAOYSA-N
rxn:5:194936:227284:229082,C#Cc1ncc(-c2cc(C#N)ncc2C2CC2)cc1-c1cc(N(C)C)cs1,WDNYPIQEWMOHSG-UHFFFAOYSA-N
rxn:5:194936:229059:227780,C#Cc1ncc(-c2cnccc2C#N)cc1-c1c(F)ccc([N+](=O)[O-])c1F,ZNSSYHDTZWMPFS-UHFFFAOYSA-N
rxn:5:194936:223347:228883,C#Cc1ncc(-c2cccc3c2CNC3=O)cc1-c1cc(C#N)cnc1F,LNTZSVHCIYGHFZ-UHFFFAOYSA-N
rxn:5:194936:223468:227104,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2ccsc2)c1,ICDJTJRQRPLTBE-UHFFFAOYSA-N
rxn:5:194936:223468:227784,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)c(F)c([N+](=O)[O-])c1,MSNHZKFACTUCBB-UHFFFAOYSA-N
rxn:5:194936:223468:228981,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(CC)c1,PSJHDPIBIZRCGS-UHFFFAOYSA-N
rxn:5:194936:223468:227805,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc2ccccc2c1,NBXVCQCHZCEKEC-UHFFFAOYSA-N
rxn:5:194936:223468:228484,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc([N+](=O)[O-])c(F)c1,IXBMIJBBQOKFCZ-UHFFFAOYSA-N
rxn:5:194936:223468:228480,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)ccc1[N+](=O)[O-],JYFJUWGCUAERKV-UHFFFAOYSA-N
rxn:5:194936:223468:228468,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cncc([N+](=O)[O-])c1C,OMZKFFWMAGKECI-UHFFFAOYSA-N
rxn:5:194936:223468:226384,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2ccncc2)nc1,LVLOOMLLZZDDAU-UHFFFAOYSA-N
rxn:5:194936:223468:227418,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(-c2ccco2)nc1,OMDSEINKFXBCLF-UHFFFAOYSA-N
rxn:5:194936:223468:227505,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(/C=C/[N+](=O)[O-])cc1,HUXOTKGXEADCTM-BQYQJAHWSA-N
rxn:5:194936:223468:226040,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C,ZWURVGSSJOECBW-UHFFFAOYSA-N
rxn:5:194936:223404:225458,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(C)cc(-c2ccccn2)c1,RUBJRYKULXLHKS-UHFFFAOYSA-N
rxn:5:194936:223468:227690,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc([N+](=O)[O-])cc1OC,AFUWAKGGMZTMQY-UHFFFAOYSA-N
rxn:5:194936:223404:227394,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1cc(-c2ccccc2)no1,AVBZVANFSVKQOC-UHFFFAOYSA-N
rxn:5:194936:223404:227123,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc(-c2ccco2)cc1,CFYWVHWMTFLZAH-UHFFFAOYSA-N
rxn:5:194936:223468:228829,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(F)c(C)c(F)c1,IOJSFXJQYKHTGG-UHFFFAOYSA-N
rxn:5:194936:223468:227700,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cc(OC)ccc1[N+](=O)[O-],YHSTXMBCDZSTNN-UHFFFAOYSA-N
rxn:5:194936:223468:223236,C#Cc1ncc(-c2c[nH]cn2)cc1-c1cccc(-c2ncc[nH]2)c1,FSRFMFRURDGDET-UHFFFAOYSA-N
rxn:5:194936:223404:226938,C#Cc1ncc(-c2cccc3[nH]ncc23)cc1-c1ccc2c(C)nccc2c1,NHDOTUVKOGSSBC-UHFFFAOYSA-N
rxn:5:194936:223468:225797,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(C(C)(C)C)c([N+](=O)[O-])c1,DCQQTLPSTKWLDS-UHFFFAOYSA-N
rxn:5:194936:223468:226905,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc2cc(C)ccc2c1,BVIZZPICKMNRJC-UHFFFAOYSA-N
rxn:5:182646:228319:227982,COc1cc(C)cc(-c2c(-c3ccnc(OC)c3OC)ccc3occc23)c1C,PHIZJGWDKVGUGF-UHFFFAOYSA-N
rxn:5:180883:229063:228616,C#Cc1cccc(-c2ccncc2C#N)c1-c1ccc(SC)cc1C,WPBOYAURPNAUAS-UHFFFAOYSA-N
rxn:5:182656:228319:227100,COc1nccc(-c2ccc3ccoc3c2-c2c(C)cc(C3CC3)cc2F)c1OC,UMCDFKTWKPRVOU-UHFFFAOYSA-N
rxn:5:194936:229299:228577,C#Cc1ncc(-c2ccn(C)n2)cc1-c1cncc(C#CC)c1,RPFGGGMNXJXAKJ-UHFFFAOYSA-N
rxn:5:194936:223370:229291,C#Cc1ncc(-c2ccc(F)c3[nH]ncc23)cc1-c1cc(C)cs1,OQPSJYQRGZGVHV-UHFFFAOYSA-N
rxn:5:179174:228046:228574,CO/C=C/c1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C)cc1C#N,IBBAJMZJXXZWRB-SDNWHVSQSA-N
rxn:5:194936:222416:228833,C#Cc1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1-c1c(F)ccc(C)c1F,LPTLUEPDGSWOPJ-UHFFFAOYSA-N
rxn:5:180883:223446:228399,C#Cc1cccc(-c2ccnc(C)c2)c1-c1cc(F)c(OC)c(F)c1,FNVAWKYTNWUCDQ-UHFFFAOYSA-N
rxn:5:180883:223446:229031,C#Cc1cccc(-c2ccnc(C)c2)c1-c1ccc(C)cc1F,PFQCMHWGBMZZMK-UHFFFAOYSA-N
rxn:5:194936:229338:226680,C#Cc1ncc(-c2ccns2)cc1-c1cc(-n2cccc2)ncc1F,MGWKGDYTVVYXLM-UHFFFAOYSA-N
rxn:5:198417:223341:223305,Cc1c[nH]c2cc(-c3ccnc4cc(-c5ccc6c(c5)CC(=O)N6)sc34)ccc12,KGSNWYJQXLNJAU-UHFFFAOYSA-N
rxn:5:194947:229089:228825,CC(=O)c1sccc1-c1cccc(C#N)c1-c1cc(F)c(C)cc1F,XPKYPQWZLVMTSZ-UHFFFAOYSA-N
rxn:5:180883:227159:227100,C#Cc1cccc(-c2ccc(C)c3nccnc23)c1-c1c(C)cc(C2CC2)cc1F,WAEYDGBCWXCCDI-UHFFFAOYSA-N
rxn:5:180883:223446:228430,C#Cc1cccc(-c2ccnc(C)c2)c1-c1c(F)cc(SC)cc1F,GXVPVPYHYUQCLW-UHFFFAOYSA-N
rxn:5:194936:227732:223373,C#Cc1ncc(-c2cn(-c3cncs3)nc2C)cc1-c1c(F)ccc2[nH]ncc12,ATSUWNCUIBUWMD-UHFFFAOYSA-N
rxn:5:188515:228319:228009,CCCOc1nccc(-c2ccnc(OC)c2OC)c1-c1ccc(C2CC2)c(F)c1,XZYHTESKDADLBE-UHFFFAOYSA-N
rxn:5:194936:228650:227780,C#Cc1ncc(-c2ccc3nccn3c2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,BJESIDTZKOBRJS-UHFFFAOYSA-N
rxn:5:180883:228764:229006,C#Cc1cccc(-c2ccnc(OC)c2C)c1-c1ccc(SC)cc1,WKIDYQKESRYURU-UHFFFAOYSA-N
rxn:5:194936:223466:228112,C#Cc1ncc(-c2cn[nH]c2)cc1-c1cc(C#N)ccc1OC,FGPMPYQTNICQGG-UHFFFAOYSA-N
rxn:5:180878:228231:228046,C#Cc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(N(C)C)cc1F,OPJYCYLVRLYCDY-UHFFFAOYSA-N
rxn:5:194936:223468:228463,C#Cc1ncc(-c2c[nH]cn2)cc1-c1ccc(OC(F)F)nc1,RRHJCJHAPVJOPG-UHFFFAOYSA-N
rxn:5:194936:223469:227429,C#Cc1ncc(-c2cc[nH]n2)cc1-c1cncc(-c2cccs2)c1,GYEPIKCQQIOWTL-UHFFFAOYSA-N
rxn:5:194936:223415:228588,C#Cc1ncc(-c2cccc3[nH]cnc23)cc1-c1ccnc(C#CC)c1,FBWYWAAEZATZIJ-UHFFFAOYSA-N
rxn:5:194936:228681:227780,C#Cc1ncc(-c2ccnn2CC2CC2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,NFJFCJOGYWWTMW-UHFFFAOYSA-N
rxn:5:194936:223324:228247,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cc(C(C)=O)ccc1F,RHQZDKUXZIRVCM-UHFFFAOYSA-N
rxn:5:194936:223413:228885,C#Cc1ncc(-c2cncc3[nH]ccc23)cc1-c1cnc(C#N)c(F)c1,OUFPPGWRMZPVLN-UHFFFAOYSA-N
rxn:5:182506:228319:228419,COc1nccc(-c2cccc(C)c2-c2cc(F)c(SC)cc2F)c1OC,YOGAESREDMPRQF-UHFFFAOYSA-N
rxn:5:181285:228046:227666,CCc1cccc(-c2ccnc3c2ccn3C)c1-c1ccc(C(C)=O)c(F)c1F,AFPZHOBYCLQMBN-UHFFFAOYSA-N
rxn:5:194936:223392:227650,C#Cc1ncc(-c2ccc3[nH]ccc3c2)cc1-c1cncc(-c2cncs2)c1,LXARBSBUSHUUPM-UHFFFAOYSA-N
rxn:5:194936:223467:227641,C#Cc1ncc(-c2ncc[nH]2)cc1-c1cn(-c2ccco2)nc1C,SMEGFUGLIGVWRK-UHFFFAOYSA-N
rxn:5:194936:223466:226844,C#Cc1ncc(-c2cn[nH]c2)cc1-c1ccnc(C(=O)C(F)(F)F)c1,KGVBTGJYHBFRMA-UHFFFAOYSA-N
rxn:5:194936:228711:229293,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1csc(C)c1,UUSWLLOSLWUAOC-UHFFFAOYSA-N
rxn:5:194941:227284:229338,N#Cc1cc(-c2ccc(C#N)c(-c3ccns3)c2)c(C2CC2)cn1,DUIFAVGXVFIONY-UHFFFAOYSA-N
rxn:5:195435:229336:228570,CC(=O)c1cc(-c2cncc(C3CC3)c2)cc(-c2cncs2)n1,VSIQKJHWGRRSHQ-UHFFFAOYSA-N
rxn:5:195435:229338:228570,CC(=O)c1cc(-c2cncc(C3CC3)c2)cc(-c2ccns2)n1,AQUQALCVLIEKHC-UHFFFAOYSA-N
rxn:5:182506:227034:229037,Cc1ccc(-c2c(C)cccc2-c2c(C#N)cccc2C2CC2)cc1F,VNBVGLMVYHASOY-UHFFFAOYSA-N
rxn:5:182507:228138:227034,Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(CC#N)c(F)c1,DNRXOORKMZBVFZ-UHFFFAOYSA-N
rxn:5:181071:228434:227034,COc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C(F)F)c(F)c1,GYNSSGLTZMDRPN-UHFFFAOYSA-N
rxn:5:182506:227034:228434,Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C(F)F)c(F)c1,ONDWFCNVDHUTLN-UHFFFAOYSA-N
rxn:5:180878:228723:227034,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C#N)c(F)c1,XDWGQCYMCYZKNJ-UHFFFAOYSA-N
rxn:5:195436:228995:229338,CCc1cncc(-c2cc(C(C)=O)nc(-c3ccns3)c2)c1,HAZIGBLXBCZFKT-UHFFFAOYSA-N
rxn:5:195436:228995:229337,CCc1cncc(-c2cc(C(C)=O)nc(-c3cnco3)c2)c1,NKXIYUDRSYJWCM-UHFFFAOYSA-N
rxn:5:195435:228711:229338,CC(=O)c1cc(-c2ccns2)cc(-c2cc(C)cnc2C#N)n1,DHBKXUQMMVXWCM-UHFFFAOYSA-N
rxn:5:195435:229336:228995,CCc1cncc(-c2cc(C(C)=O)nc(-c3cncs3)c2)c1,ASWCIAGAULZYQE-UHFFFAOYSA-N
rxn:5:180878:229037:227034,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C)c(F)c1,PALYMUIWFXFMJK-UHFFFAOYSA-N
rxn:5:195638:228207:229336,Cc1cc(-c2cc(C3CC3)cnc2F)cc(-c2cncs2)c1[N+](=O)[O-],OTIYZFVCGVNIJW-UHFFFAOYSA-N
rxn:5:181071:227745:227034,COc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C(F)(F)F)c(F)c1,AYENDSIEWDPUBS-UHFFFAOYSA-N
rxn:5:181071:229037:227034,COc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C)c(F)c1,GNDXLGGKNOXYLO-UHFFFAOYSA-N
rxn:5:181278:229338:228719,CCc1ccc(-c2cc(C#N)ncc2C)cc1-c1ccns1,NKZGTILSKQJNOD-UHFFFAOYSA-N
rxn:5:182507:228829:227034,Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cc(F)c(C)c(F)c1,KOUKGZCEDDLBCC-UHFFFAOYSA-N
rxn:5:178712:228888:229338,C#CCc1ccc(-c2cc(C#N)ncc2F)cc1-c1ccns1,KSHGUGHOYAJECO-UHFFFAOYSA-N
rxn:5:181068:227034:228829,COc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1cc(F)c(C)c(F)c1,SBPIFISMBBRKDZ-UHFFFAOYSA-N
rxn:5:180883:227034:228434,C#Cc1cccc(-c2c(C#N)cccc2C2CC2)c1-c1ccc(C(F)F)c(F)c1,TXWVTVSOXKTNLX-UHFFFAOYSA-N
rxn:3:54545:32195:101659,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4F)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)(C)F,YFEDUEILXOXTEZ-UHFFFAOYSA-N
rxn:3:59937:14045:123146,CCc1cc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)ccc1OC,WWGWJWHRAQSQLZ-UHFFFAOYSA-N
rxn:3:59937:6387:160657,Cc1nsc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)n1,YSYIIIPEILDHPQ-UHFFFAOYSA-N
rxn:3:59937:31525:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5CC)nn4)C2C3)cc1C1CC1,RTVMDZBQOIPIGD-UHFFFAOYSA-N
rxn:3:59937:32025:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)cc1C1CC1,LKHLBNHGANUCFV-UHFFFAOYSA-N
rxn:3:54545:39005:71719,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)NC1C(C)(C)C1(C)C,HYZOIQYRXGEMHG-UHFFFAOYSA-N
rxn:3:54545:38328:81540,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)N[C@H]1[C@@H](C)C1(C)C,LDKIVCFFXIBBEA-LBMBFOEWSA-N
rxn:3:54545:6387:140179,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NCC(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,LXUKFYLLERFTBB-UHFFFAOYSA-N
rxn:3:54545:38328:91125,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NC[C@H]1CC1(C)C,OUPZDIGBCYKZIP-PGYGNJIDSA-N
rxn:3:52876:7694:69875,Cc1cnc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)C)c(C)c3)nn2)n1,STWZIFAAKKEZJP-UHFFFAOYSA-N
rxn:3:52876:38306:97665,Cc1cc(C2CC2CCn2cc(-c3nccnc3F)nn2)cnc1C(=O)NCC(C)(C)C(C)(F)F,QCNXTKLGBCJNBT-UHFFFAOYSA-N
rxn:3:43458:1305:93545,CCOCC(C(=O)NC1CC2(CSC2)C1)n1cc(-c2cc(C)ns2)nn1,SSXBHOWGRQQVDH-UHFFFAOYSA-N
rxn:3:58334:1305:69818,Cc1cc(-c2cn(CCCc3cc(C)c(C(=O)NCC4(C)CCCCC4(F)F)c(C)c3)nn2)sn1,KSOHCSBPIMZPKM-UHFFFAOYSA-N
rxn:3:59969:38534:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5c6c(nn5C)CCCC6)nn4)[C@@H]2C3)ccc1C,YWLFADAFEBCVAK-SWHJIRTISA-N
rxn:3:52876:6387:69450,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC4(C)C4(C)CC4)c(C)c3)nn2)n1,BUAFNNXSUUSSQK-UHFFFAOYSA-N
rxn:3:52876:5439:97665,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC(C)(C)C(C)(F)F,LPESGAVPCNBCTN-UHFFFAOYSA-N
rxn:3:52876:39443:83261,CCC(F)(F)C(C)(C)CNC(=O)c1ncc(C2CC2CCn2cc(-c3ccns3)nn2)cc1C,USBITNKIMOOKNJ-UHFFFAOYSA-N
rxn:3:52876:6387:92507,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C(C)C)C(C)C)c(C)c3)nn2)n1,GPYJVNQUMKGVJH-UHFFFAOYSA-N
rxn:3:52876:1305:107436,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)CCC(C)C4(C)C)c(C)c3)nn2)sn1,UTFACCQFWWXQSY-UHFFFAOYSA-N
rxn:3:52876:17983:140091,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CC2CCC(C1)S2,KHVIXBUSRZYHSU-UHFFFAOYSA-N
rxn:3:52876:17983:132325,CCC1(CNC(=O)c2ncc(C3CC3CCn3cc(-c4c5c(nn4C)CSC5)nn3)cc2C)CC2CCC1C2,SQBJOQYVZLFFES-UHFFFAOYSA-N
rxn:3:54545:7694:132804,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)CC5(C)C)c(C)c4)C3(F)F)nn2)n1,KVPDAXMRFQZLAZ-UHFFFAOYSA-N
rxn:3:59937:31525:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5CC)nn4)C2C3)cc1CC,FWDGIJQDSOTTMD-UHFFFAOYSA-N
rxn:3:59937:30489:110115,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)cc1CSC,YMDLZWCCBOUPMN-UHFFFAOYSA-N
rxn:3:59937:30489:78393,Cn1ncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)CCSC6)CC34)nn2)c1C1CC1,FHLNKTQGJGPALE-UHFFFAOYSA-N
rxn:3:59969:7692:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sc(CC)cc56)nn4)[C@@H]2C3)cc1CC,CJEOMGKOCZDFJV-UTAZYMRLSA-N
rxn:3:59937:14045:74027,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1OC,ZCOFCBFLCKAUGE-UHFFFAOYSA-N
rxn:3:59937:7401:100797,CC1CCc2cc(NC(=O)C34CCC(n5cc(-c6cnn7c6CCCC7)nn5)C3C4)ccc2C1,BBOKAYJXEXYGST-UHFFFAOYSA-N
rxn:3:59842:32592:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4ccnc(N(C)C)c4)nn3)C2)ccc1C,HFNARYKLOXVIFE-ICSRJNTNSA-N
rxn:3:54545:17983:121407,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C)CSC5)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,IYOQBZIVNLVYEV-UHFFFAOYSA-N
rxn:3:52876:38610:74800,Cc1nc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)CCCCC4(C)C)c(C)c3)nn2)s1,NBLSVSUDNRFCNV-UHFFFAOYSA-N
rxn:3:54200:8721:97665,Cc1nsc(C)c1-c1cn(CCC2C(c3ccnc(C(=O)NCC(C)(C)C(C)(F)F)c3)C2(F)F)nn1,XCPLPIMJCOIVMO-UHFFFAOYSA-N
rxn:3:53630:34475:91344,Cc1nn(C)c(F)c1-c1cn(CCC2C(c3csc(C(=O)NCCC4(C)C5CCC4(C)CC5)c3)C2(F)F)nn1,VPXCHYKPVGOFIX-UHFFFAOYSA-N
rxn:3:54427:1305:81565,Cc1cc(-c2cn(CCC3C(c4ccc(C)c(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)sn1,PTVMSWINKYALNV-UHFFFAOYSA-N
rxn:3:52743:38811:86939,Cc1cc(C2CC2CCn2cc(-c3c(C)nc4cccnn34)nn2)ccc1C(=O)NCC(C)(F)C(C)(C)C,JVJJPYCVHSIELO-UHFFFAOYSA-N
rxn:3:54545:38610:107436,Cc1nc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCC(C)C5(C)C)c(C)c4)C3(F)F)nn2)s1,UJZZQOURTDWVJE-UHFFFAOYSA-N
rxn:3:53630:17983:81565,Cn1nc2c(c1-c1cn(CCC3C(c4csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn1)CSC2,UHTQJMMCDXGLEV-UHFFFAOYSA-N
rxn:3:52876:5439:108061,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC12CCCC(CC1)C2,UJUBKSAWBWQPRZ-UHFFFAOYSA-N
rxn:3:52959:3864:119424,Cc1cc(C2CC2CCn2cc(-c3cnccc3F)nn2)cc(C)c1C(=O)NCC1(C(C)C)CCCC1,DEQRTOQZPONJJM-UHFFFAOYSA-N
rxn:3:59937:413:114122,Cc1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc6cccc(C)c6c5)CC34)nn2)c1C,PVJWZCQNSSHDRH-UHFFFAOYSA-N
rxn:3:53630:34475:81565,Cc1nn(C)c(F)c1-c1cn(CCC2C(c3csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c3)C2(F)F)nn1,LYPYZBRHADJJNB-UHFFFAOYSA-N
rxn:3:52959:32379:69550,CSC(CNC(=O)c1c(C)cc(C2CC2CCn2cc(-c3cncc(C)c3F)nn2)cc1C)C(C)(C)C,ANEOERJWXYEVSK-UHFFFAOYSA-N
rxn:3:52743:39010:93764,Cc1cncc(-c2cn(CCC3CC3c3ccc(C(=O)NC4CC(C)(C)C(C)(C)C4)c(C)c3)nn2)n1,OZJDXEKBPCQGQQ-UHFFFAOYSA-N
rxn:3:52876:5439:124024,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC1(C)CCCC(C)(C)C1,VVSLODJNPHYBJO-UHFFFAOYSA-N
rxn:3:54545:7694:127371,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC(C5)C6C)c(C)c4)C3(F)F)nn2)n1,OWGBLWDWIZMQEI-UHFFFAOYSA-N
rxn:3:52743:32025:69550,CSC(CNC(=O)c1ccc(C2CC2CCn2cc(-c3cccn4cnc(F)c34)nn2)cc1C)C(C)(C)C,RWUACZNNBJCLRR-UHFFFAOYSA-N
rxn:3:52743:411:93764,Cc1cc(C2CC2CCn2cc(-c3cnccc3C)nn2)ccc1C(=O)NC1CC(C)(C)C(C)(C)C1,OVOKZJXGKIGBLT-UHFFFAOYSA-N
rxn:3:54200:1305:81388,Cc1cc(-c2cn(CCC3C(c4ccnc(C(=O)NC5C6CCC5(C)C6(C)C)c4)C3(F)F)nn2)sn1,QRUKAMKWYLCPRY-UHFFFAOYSA-N
rxn:3:52959:32379:113363,Cc1cncc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC4C(C)(C)C4(C)C)c(C)c3)nn2)c1F,MSPCOBMWJIQIHM-UHFFFAOYSA-N
rxn:3:52876:427:67547,Cc1cc(C2CC2CCn2cc(-c3ncnc4nccnc34)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,CCHHWYLCDXGJTF-UHFFFAOYSA-N
rxn:3:54545:32201:135824,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1COCC1(C)C,AAEUVOHKRGIIIA-UHFFFAOYSA-N
rxn:3:59969:7655:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6c5CCCC6)nn4)[C@@H]2C3)cc1C(C)C,IPSWDGIUQBTBFU-WBWMCNGVSA-N
rxn:3:59937:2875:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5C(F)(F)F)nn4)C2C3)cc1C(C)C,VYOBCNHMYOOBBK-UHFFFAOYSA-N
rxn:3:54545:2565:93764,Cc1cc(C2C(CCn3cc(-c4c(C)nc5sccn45)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,RQTPZJDKHNZCGX-UHFFFAOYSA-N
rxn:3:59937:27942:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5N(C)C)nn4)C2C3)cc1CC,BUTQBKNBXCHUTE-UHFFFAOYSA-N
rxn:3:52876:17983:73531,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1COC1(C)C(C)(C)C,ODYGQMFYEOCABE-UHFFFAOYSA-N
rxn:3:54545:39393:93764,Cc1cc(C2C(CCn3cc(-c4ccncc4F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,QVULVYOPVNHMBD-UHFFFAOYSA-N
rxn:3:59937:14045:97941,Cc1csc2cc(NC(=O)C34CCC(n5cc(-c6cncc(-c7cccs7)c6)nn5)C3C4)ccc12,ANPGVPKCNAZAPW-UHFFFAOYSA-N
rxn:3:54545:17:93764,Cc1cc(C2C(CCn3cc(-c4cncc(C(F)F)c4)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,XNPHYUNSACFLJA-UHFFFAOYSA-N
rxn:3:59937:7401:110115,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1CSC,SKDCYBLAHDNQOJ-UHFFFAOYSA-N
rxn:3:59969:7697:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6c(C)csc56)nn4)[C@@H]2C3)cc1C(C)C,CCGVBMIJRJENFF-UTAZYMRLSA-N
rxn:3:59937:6149:87956,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(C6CC6)c(C6CC6)c5)CC34)nn2)cnn1C,VVDPGHWVGCEMEG-UHFFFAOYSA-N
rxn:3:59842:17601:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cc(C5CC5)n(C)n4)nn3)C2)ccc1C,IVUKKOZFQFYHSZ-HKUYNNGSSA-N
rxn:3:59969:7654:78955,Cc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccsc56)nn4)[C@@H]2C3)cc2ccsc12,FOFOMQQYXASIMB-HOSQHVHZSA-N
rxn:3:59937:39010:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)n5)nn4)C2C3)cc1CC,ZLQKNPGYHNDPDJ-UHFFFAOYSA-N
rxn:3:59842:17654:103193,CCCc1cc(-c2cn([C@H]3C=CC[C@H](C(=O)Nc4ccc(C)c(SC)c4)C3)nn2)nn1C,VFWLFADLNAXLRC-PXNSSMCTSA-N
rxn:3:52876:17983:86572,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1(C2CC2)CCCC1,YFUOGFWDAXJCMW-UHFFFAOYSA-N
rxn:3:54428:39010:135052,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NCC56CCC(CC5(C)C)C6)c(C)c4)C3(F)F)nn2)n1,QOQQSGVKUDLEHO-UHFFFAOYSA-N
rxn:3:59969:6359:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccc(F)cc56)nn4)[C@@H]2C3)cc1C(C)C,BAIQOHZQKUUTLK-WBWMCNGVSA-N
rxn:3:54545:7694:132397,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC56CCCC(F)(CC5)CC6)c(C)c4)C3(F)F)nn2)n1,RLBXMWGKICBLGG-UHFFFAOYSA-N
rxn:3:54545:7694:89027,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5CCCCC[C@H]5C)c(C)c4)C3(F)F)nn2)n1,BTOZONZRKPGCCN-OPVOJVRBSA-N
rxn:3:59937:7141:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc6c5cnn6C)nn4)C2C3)cc1CC,RCNYIFHBEUJSDW-UHFFFAOYSA-N
rxn:3:54545:7654:81565,Cc1cc(C2C(CCn3cc(-c4ncnc5ccsc45)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,LTZGIZLVKVYZOO-UHFFFAOYSA-N
rxn:3:59937:14045:109615,CC1(C)COc2ccc(NC(=O)C34CCC(n5cc(-c6cncc(-c7cccs7)c6)nn5)C3C4)cc21,NTWQZUFGXWESJF-UHFFFAOYSA-N
rxn:3:54545:6384:81565,Cc1cc(C2C(CCn3cc(-c4ncnc5sccc45)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,ODMWUDGBJZWSSJ-UHFFFAOYSA-N
rxn:3:59842:38961:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cc(C)cc(C)c4)nn3)C2)ccc1C,VWSLNZPQWBEXHY-UGKGYDQZSA-N
rxn:3:52876:38811:67547,Cc1cc(C2CC2CCn2cc(-c3c(C)nc4cccnn34)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,TYOUXLCYOWELSW-UHFFFAOYSA-N
rxn:3:54545:7694:139644,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC56CC7CC(CC(C7)C5)C6)c(C)c4)C3(F)F)nn2)n1,MPIRPZGGSYGQNH-UHFFFAOYSA-N
rxn:3:52876:6373:67547,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)n2ncnc2n1,VUAPCEFRGSRLHO-UHFFFAOYSA-N
rxn:3:59937:14045:66996,O=C(Nc1ccc2c(c1)CCCS2)C12CCC(n3cc(-c4cncc(-c5cccs5)c4)nn3)C1C2,GUGNYEHGKDIZHE-UHFFFAOYSA-N
rxn:3:59937:32201:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)cc1SC,CMOSJNLYQLAHBO-UHFFFAOYSA-N
rxn:3:59937:6137:123146,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn(CC)c5C5CC5)nn4)C2C3)ccc1OC,FAYFRXJNKJGQGJ-UHFFFAOYSA-N
rxn:3:53630:38195:81565,Cc1cncc(-c2cn(CCC3C(c4csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)c1,YYCBCTNHGCTFPO-UHFFFAOYSA-N
rxn:3:52959:5439:69818,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cc(C)c1C(=O)NCC1(C)CCCCC1(F)F,JJWAHIXHRVDWOJ-UHFFFAOYSA-N
rxn:3:52876:7401:111362,CCC(CNC(=O)c1ncc(C2CC2CCn2cc(-c3cnn4c3CCCC4)nn2)cc1C)C(C)(C)C,JPLTZSFLVDTDCR-UHFFFAOYSA-N
rxn:3:52959:38328:113363,Cc1cc(C2CC2CCn2cc(-c3nccnc3C)nn2)cc(C)c1C(=O)NCC1C(C)(C)C1(C)C,UZEASBGSMUKCSD-UHFFFAOYSA-N
rxn:3:52743:31525:137209,CCc1ccncc1-c1cn(CCC2CC2c2ccc(C(=O)NC3C(C(C)C)C3(C)C)c(C)c2)nn1,ROVKIWHTXYDEJX-UHFFFAOYSA-N
rxn:3:54200:32201:68563,CC(C)c1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NC5CCCCC(F)C5)c4)C3(F)F)nn2)c1,HCWCPIPLZCMSGT-UHFFFAOYSA-N
rxn:3:52876:1305:107217,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)C(C)(C)C4(C)C)c(C)c3)nn2)sn1,YPXGUELLWXIDQY-UHFFFAOYSA-N
rxn:3:59937:8721:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nsc5C)nn4)C2C3)cc1CC,FZLXSDHLMLRJSN-UHFFFAOYSA-N
rxn:3:52876:7654:93764,Cc1cc(C2CC2CCn2cc(-c3ncnc4ccsc34)nn2)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,NIVFEYVJZJTAHJ-UHFFFAOYSA-N
rxn:3:59937:32379:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5F)nn4)C2C3)cc1C1CC1,AMHRSSCUJGBTIJ-UHFFFAOYSA-N
rxn:3:52876:7664:101659,Cc1cc(C2CC2CCn2cc(-c3ncncc3F)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)F,CJAJWVPECHHQLV-UHFFFAOYSA-N
rxn:3:54545:38306:71573,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C(C)C,GMHRVNXBRUWARG-UHFFFAOYSA-N
rxn:3:59969:14045:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(-c6cccs6)c5)nn4)[C@@H]2C3)cc1CC,UIYDGGSHVLUNNB-AIUHUKMKSA-N
rxn:3:54545:38306:113246,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC(F)(F)C(C)(C)C,JBYVYKYYXVRCTA-UHFFFAOYSA-N
rxn:3:53630:413:81565,Cc1cncc(-c2cn(CCC3C(c4csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)c1C,KUEUTMAOGKGFFP-UHFFFAOYSA-N
rxn:3:52876:38763:122364,Cc1cc(C2CC2CCn2cc(-c3scnc3C)nn2)cnc1C(=O)NC12CCC(C)(C1)C2(C)C,FUICIKCRKBZJST-UHFFFAOYSA-N
rxn:3:59969:7692:87956,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc(C7CC7)c(C7CC7)c6)C[C@@H]45)nn3)ncnc2s1,JLWLODYSIQCKKB-SAYMBASOSA-N
rxn:3:54545:6387:97183,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC6CCC(C)(C5)C6(C)C)c(C)c4)C3(F)F)nn2)n1,NQUIAMJDVYTZNN-UHFFFAOYSA-N
rxn:3:54615:38676:67547,Cc1cc(C2C(CCn3cc(-c4cccnc4F)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,YEGQVMBTKRUPKX-UHFFFAOYSA-N
rxn:3:59969:32201:102514,COc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(C(C)C)c5)nn4)[C@@H]2C3)cc1SC,AFKRRZGCQVPFKX-NRYAXDJKSA-N
rxn:3:54545:31649:77372,Cc1cc(C2C(CCn3cc(-c4cccn5cncc45)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCC1,IEJQODFAGFRJNV-UHFFFAOYSA-N
rxn:3:54545:5565:127228,CCC(C)(CC)CNC(=O)c1ncc(C2C(CCn3cc(-c4ccnc5ccc(C)cc45)nn3)C2(F)F)cc1C,BWHHTQXLNXFPEA-UHFFFAOYSA-N
rxn:3:52876:1305:66683,CCC1(NC(=O)c2ncc(C3CC3CCn3cc(-c4cc(C)ns4)nn3)cc2C)CCc2ccccc21,PSQVQAXEHHORPA-UHFFFAOYSA-N
rxn:3:52876:34475:67547,Cc1cc(C2CC2CCn2cc(-c3c(C)nn(C)c3F)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,QMZFCJKMKFDGJO-UHFFFAOYSA-N
rxn:3:52876:17983:71573,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CC1(C)C(C)C,TYSJMZDUPFMRSA-UHFFFAOYSA-N
rxn:3:54545:7694:73531,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5COC5(C)C(C)(C)C)c(C)c4)C3(F)F)nn2)n1,LEDGPFXKJROMLN-UHFFFAOYSA-N
rxn:3:54428:39010:138016,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NC56CCC(C5)C(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,FTKKNEKJROPKAP-UHFFFAOYSA-N
rxn:3:54545:7694:100947,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C6CC6)(C6CC6)C5)c(C)c4)C3(F)F)nn2)n1,PLDSWMOWHAOLEH-UHFFFAOYSA-N
rxn:3:59937:31346:131631,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1C(C)C,AOMZSNWYVLQKSG-UHFFFAOYSA-N
rxn:3:59937:16841:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C6CC6)c5C5CC5)nn4)C2C3)cc1CC,WYPQUYFODLLBPH-UHFFFAOYSA-N
rxn:3:59937:38195:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5)nn4)C2C3)cc1C(C)C,OWATUICCNURIJV-UHFFFAOYSA-N
rxn:3:59937:8721:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nsc5C)nn4)C2C3)cc1CC,SGCPSSKPMRIGFW-UHFFFAOYSA-N
rxn:3:59937:32254:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)cc1CC,NXKXWVJMXDPBJU-UHFFFAOYSA-N
rxn:3:59937:6387:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5nc(C)ns5)nn4)C2C3)cc1CC,LDOKAXBNBWCLJR-UHFFFAOYSA-N
rxn:3:52876:1305:116691,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4(C)CC4(C)C)c(C)c3)nn2)sn1,WVBOEPMTPVEMJR-UHFFFAOYSA-N
rxn:3:52876:38328:100092,Cc1cc(C2CC2CCn2cc(-c3nccnc3C)nn2)cnc1C(=O)NC1CC(C)(C)C12CC2,PHWUWRCGFDFOLI-UHFFFAOYSA-N
rxn:3:59969:31649:138803,Cc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccn6cncc56)nn4)[C@@H]2C3)cc1C(C)C,NHKNCNDZMBNBRE-HOKHCIIBSA-N
rxn:3:59969:14045:100526,Cc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(-c6cccs6)c5)nn4)[C@@H]2C3)cc1C1CC1,SQTPVJFJSSHZHG-LLGBQNBKSA-N
rxn:3:52876:5439:69450,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC1CC1(C)C1(C)CC1,ROEQOIOVKNZEIM-UHFFFAOYSA-N
rxn:3:52876:38763:96152,Cc1cc(C2CC2CCn2cc(-c3scnc3C)nn2)cnc1C(=O)NC(C)C(F)(F)C(C)(C)C,IALWSNDAUYNGDP-UHFFFAOYSA-N
rxn:3:52876:38328:69450,Cc1cc(C2CC2CCn2cc(-c3nccnc3C)nn2)cnc1C(=O)NC1CC1(C)C1(C)CC1,SUMWMFQEDRDSOR-UHFFFAOYSA-N
rxn:3:52876:38195:100092,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)C45CC5)c(C)c3)nn2)c1,WPWIOXUFHGHTMN-UHFFFAOYSA-N
rxn:3:59937:38763:160657,Cc1ncsc1-c1cn(C2CCC3(C(=O)Nc4ccc5c(c4)Cc4ccccc4CC5)CC23)nn1,MTLACSZPDYHECI-UHFFFAOYSA-N
rxn:3:52876:39395:83261,CCC(F)(F)C(C)(C)CNC(=O)c1ncc(C2CC2CCn2cc(-c3cncs3)nn2)cc1C,XFUOQKSMRZWYOU-UHFFFAOYSA-N
rxn:3:59937:7694:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5nc(C)cnc5C)nn4)C2C3)cc1CC,QRUOFRUHDCXRJB-UHFFFAOYSA-N
rxn:3:59937:38811:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nc6cccnn56)nn4)C2C3)cc1C1CC1,IQOYJEFXFAZDCA-UHFFFAOYSA-N
rxn:3:52876:1305:107102,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CCCCCC4C)c(C)c3)nn2)sn1,YCWPKLYJDYOJPY-UHFFFAOYSA-N
rxn:3:59937:39372:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)c(C)s5)nn4)C2C3)cc1SC,LKKANTHAYWBUGU-UHFFFAOYSA-N
rxn:3:52876:5439:100092,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC1CC(C)(C)C12CC2,WJKGKFFDWBPVRH-UHFFFAOYSA-N
rxn:3:54545:7694:92200,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC(C)(C)C(C)C5)c(C)c4)C3(F)F)nn2)n1,SRWKZJGMYLJIQW-UHFFFAOYSA-N
rxn:3:52876:17983:75391,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC12CCC(C1)C(C)(C)C2C,YSZVWQPPOWVABS-UHFFFAOYSA-N
rxn:3:59937:32025:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)cc1C(C)C,FLPRJAGIPGLBNM-UHFFFAOYSA-N
rxn:3:59937:31346:160657,O=C(Nc1ccc2c(c1)Cc1ccccc1CC2)C12CCC(n3cc(-c4cnc5n4CCCC5)nn3)C1C2,UHGHNFLJSVHWIL-UHFFFAOYSA-N
rxn:3:52876:17983:134592,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC(C)CC(C)(C)C,CMSXCODAHVNDOE-UHFFFAOYSA-N
rxn:3:52876:17983:113882,CCC1(C(C)NC(=O)c2ncc(C3CC3CCn3cc(-c4c5c(nn4C)CSC5)nn3)cc2C)CCC1,OBRTZAXCSVGTAY-UHFFFAOYSA-N
rxn:3:54545:32254:123072,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1CCC1(C)C,RLRDODFDYQFHOY-UHFFFAOYSA-N
rxn:3:52876:17983:135052,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC12CCC(CC1(C)C)C2,AWJBKBFXSVEUMG-UHFFFAOYSA-N
rxn:3:59842:339:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(Cc4ccnc(C)c4)nn3)C2)ccc1C,MOMPVDAVGKHWGE-UGKGYDQZSA-N
rxn:3:59937:31346:87956,O=C(Nc1ccc(C2CC2)c(C2CC2)c1)C12CCC(n3cc(-c4cnc5n4CCCC5)nn3)C1C2,JCSXXOFYUSUHAI-UHFFFAOYSA-N
rxn:3:59937:14045:110115,COc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1CSC,NBSDLMBZQGGVRT-UHFFFAOYSA-N
rxn:3:59937:7401:131017,O=C(Nc1cccc(SCC2CCCC2)c1)C12CCC(n3cc(-c4cnn5c4CCCC5)nn3)C1C2,XOEIHYNWNGHNGE-UHFFFAOYSA-N
rxn:3:54545:7401:69875,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)C,WOVKRYHGFNCZET-UHFFFAOYSA-N
rxn:3:52876:1305:105668,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)C(C)C)c(C)c3)nn2)sn1,MMHYAHMWALJPDP-UHFFFAOYSA-N
rxn:3:59937:359:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C(F)(F)F)nn4)C2C3)cc1CC,IQONQRRDGMBFBU-UHFFFAOYSA-N
rxn:3:59937:7654:77471,O=C(Nc1ccc2oc(=O)ccc2c1)C12CCC(n3cc(-c4ncnc5ccsc45)nn3)C1C2,JLVVZQCAYMDGPJ-UHFFFAOYSA-N
rxn:3:52876:1305:130115,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@@H](CC(C)C)c4sccc4C)c(C)c3)nn2)sn1,JHFWBYVOPZPGFO-SDVLMSEASA-N
rxn:3:60580:1305:84401,C=CC[C@@H](C(=O)NCC1(CSC)CC1)n1cc(-c2cc(C)ns2)nn1,UFUUZWXEHZCGHD-AWEZNQCLSA-N
rxn:3:52491:31649:67547,CC(C)(C)C(C)(C)CNC(=O)c1cc(C2CC2CCn2cc(-c3cccn4cncc34)nn2)ccn1,KIMMIXJQHSHUHT-UHFFFAOYSA-N
rxn:3:54200:38763:110509,Cc1ncsc1-c1cn(CCC2C(c3ccnc(C(=O)N[C@H]4C[C@@H](C(C)(F)F)C4(C)C)c3)C2(F)F)nn1,VKZRIHPTPIONJQ-IJAXVFOYSA-N
rxn:3:52876:7694:111362,CCC(CNC(=O)c1ncc(C2CC2CCn2cc(-c3nc(C)cnc3C)nn2)cc1C)C(C)(C)C,MWJLDKIZSWOOAV-UHFFFAOYSA-N
rxn:3:52876:6387:111287,CCC1CC(NC(=O)c2ncc(C3CC3CCn3cc(-c4nc(C)ns4)nn3)cc2C)C(C)C1(C)C,QNOIHZDXELKTCB-UHFFFAOYSA-N
rxn:3:54200:6387:82076,Cc1nsc(-c2cn(CCC3C(c4ccnc(C(=O)NCCC5(C)CCC(C)C5(C)C)c4)C3(F)F)nn2)n1,WRJSWPZIDGEBLO-UHFFFAOYSA-N
rxn:3:54615:5439:67547,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,QQFURSPHZLZMAK-UHFFFAOYSA-N
rxn:3:52876:6387:108348,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NCC4C5(C)CCC(C5)C4(C)C)c(C)c3)nn2)n1,BFLGDFOZCXQZNN-UHFFFAOYSA-N
rxn:3:59969:6377:99989,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc(C)c5C)nn4)[C@@H]2C3)cc1C1CC1,DEPCSJTVDAVLEX-HWHXTQLESA-N
rxn:3:52743:2875:67547,Cc1cc(C2CC2CCn2cc(-c3cnccc3C(F)(F)F)nn2)ccc1C(=O)NCC(C)(C)C(C)(C)C,LNBDDELYBOINCV-UHFFFAOYSA-N
rxn:3:52743:39010:134326,Cc1cncc(-c2cn(CCC3CC3c3ccc(C(=O)N[C@H]4C[C@H]5CCC4(C)C5(C)C)c(C)c3)nn2)n1,OCYHWNSGXUPAHH-OUDJQLHFSA-N
rxn:3:59937:32254:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)cc1CC,FYFOIOLBSLWAMX-UHFFFAOYSA-N
rxn:3:54428:37814:67547,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)ccc1C(=O)NCC(C)(C)C(C)(C)C,WHTXOINXKGQPTP-UHFFFAOYSA-N
rxn:3:54545:38534:117748,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C)CCCC5)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCSCC1,ILAPXFMALLIODN-UHFFFAOYSA-N
rxn:3:52876:17983:113363,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1C(C)(C)C1(C)C,KVNBXPFFCDTJAX-UHFFFAOYSA-N
rxn:3:52966:7655:67547,CC(C)(C)C(C)(C)CNC(=O)c1c(F)cc(C2CC2CCn2cc(-c3ncnc4c3CCCC4)nn2)cc1F,HMJYKLNNBNCDOW-UHFFFAOYSA-N
rxn:3:52876:34475:108188,CCC1(CNC(=O)c2ncc(C3CC3CCn3cc(-c4c(C)nn(C)c4F)nn3)cc2C)CCCCCC1,HIXIBOWRXDWTEN-UHFFFAOYSA-N
rxn:3:59937:39336:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5sccc5C)nn4)C2C3)cc1CC,RHHATNXTESOMOP-UHFFFAOYSA-N
rxn:3:54428:3864:108348,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)ccc1C(=O)NCC1C2(C)CCC(C2)C1(C)C,KIIDABHLJMNMGZ-UHFFFAOYSA-N
rxn:3:59969:31525:87956,CCc1ccncc1-c1cn([C@@H]2C[C@@]3(C(=O)Nc4ccc(C5CC5)c(C5CC5)c4)C[C@@H]23)nn1,ALLMCYHJMAQGMR-RELGLDOUSA-N
rxn:3:52876:17983:90918,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC12CCC(CC1)C2,DUFZXFNBZXIOIE-UHFFFAOYSA-N
rxn:3:54545:38356:121407,Cc1cc(C2C(CCn3cc(-c4cccc5cnccc45)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,NLOAGLKXIFYGOG-UHFFFAOYSA-N
rxn:3:54545:38811:93764,Cc1cc(C2C(CCn3cc(-c4c(C)nc5cccnn45)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,QWKVWLJWNRVQIK-UHFFFAOYSA-N
rxn:3:52876:17983:69618,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC(C)C(F)C(C)(C)C,DAAQITQOICXZBL-UHFFFAOYSA-N
rxn:3:54428:39010:85242,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NCCC56CCC(C5)C6(C)C)c(C)c4)C3(F)F)nn2)n1,ZONLFTHDHJZAGV-UHFFFAOYSA-N
rxn:3:54545:32254:76593,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC[C@@H]1CCCC1(C)C,YAZCHEIAFROICI-QDBMRNDTSA-N
rxn:3:54545:31649:81565,Cc1cc(C2C(CCn3cc(-c4cccn5cncc45)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,AFNMPMZIDMREIG-UHFFFAOYSA-N
rxn:3:54545:38287:93764,Cc1cc(C2C(CCn3cc(-c4nccn5cncc45)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,OWOGZUYHYNCZOA-UHFFFAOYSA-N
rxn:3:52876:17983:83261,CCC(F)(F)C(C)(C)CNC(=O)c1ncc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cc1C,DLJDLXJZGSDCLS-UHFFFAOYSA-N
rxn:3:54545:3864:121407,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,OGRWVZMRGPULQH-UHFFFAOYSA-N
rxn:3:54545:32201:116679,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CCOC(C)(C)C1,ZZGXWPXYCMHLDT-UHFFFAOYSA-N
rxn:3:52876:17983:141239,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1CCCC12CCC2,VTUDRXBNEPPGHM-UHFFFAOYSA-N
rxn:3:52876:17983:110509,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)N[C@H]1C[C@@H](C(C)(F)F)C1(C)C,XSVXTYQFQZMVED-DVSQUQOCSA-N
rxn:3:59937:8753:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cnc6ccc(C(F)(F)F)cn56)nn4)C2C3)ccc1C,WEIGVXBYUQMXQJ-UHFFFAOYSA-N
rxn:3:54545:8721:75256,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCCCCC1,SIPFMLHAQCVDKX-UHFFFAOYSA-N
rxn:3:59937:6149:113139,CCc1c(-c2cn(C3CCC4(C(=O)Nc5cccc(C(C)SC)c5)CC34)nn2)cnn1C,XKALBTDUMOCBJX-UHFFFAOYSA-N
rxn:3:52876:17983:141717,CCC(C)(C)C(C)NC(=O)c1ncc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cc1C,JSMKIGZMYOSLJK-UHFFFAOYSA-N
rxn:3:59937:7399:130015,CCc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCC6)nn4)C2C3)cc1C(C)C,WKXDHMIIYNHKFW-UHFFFAOYSA-N
rxn:3:54545:32379:101026,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NOCC1(C)CC1,NDAXWFUKIPVUAM-UHFFFAOYSA-N
rxn:3:59937:360:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nn(C)c5C(F)(F)F)nn4)C2C3)cc1CC,YXDHTNHLEOJCJK-UHFFFAOYSA-N
rxn:3:53630:7694:81565,Cc1cnc(C)c(-c2cn(CCC3C(c4csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)n1,SOOKALBCEFSFTJ-UHFFFAOYSA-N
rxn:3:54545:6387:85813,CCSC(C(C)NC(=O)c1ncc(C2C(CCn3cc(-c4nc(C)ns4)nn3)C2(F)F)cc1C)C(C)(C)C,ZGRISHPIERJTSK-UHFFFAOYSA-N
rxn:3:52491:32201:69875,CC(C)c1cncc(-c2cn(CCC3CC3c3ccnc(C(=O)NCC(C)(C)C(C)C)c3)nn2)c1,UIBVZWASKVHIFM-UHFFFAOYSA-N
rxn:3:59969:30489:110115,COc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(C)c5C5CC5)nn4)[C@@H]2C3)cc1CSC,NMZRAMNMTQFWSC-NRYAXDJKSA-N
rxn:3:54428:39010:123290,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NCC5C6CCC(C6)C5(C)C)c(C)c4)C3(F)F)nn2)n1,ZCNPYZQILSLGOR-UHFFFAOYSA-N
rxn:3:59969:39372:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cc(C)c(C)s5)nn4)[C@@H]2C3)cc1CC,PUSFFKAQCWLYCH-NRYAXDJKSA-N
rxn:3:54545:1306:125665,Cc1cc(C2C(CCn3cc(-c4c(C)ccnc4C)nn3)C2(F)F)cnc1C(=O)NC1CCCC(C)(C)C1,ZNPZGLPEMSSJAY-UHFFFAOYSA-N
rxn:3:59842:39067:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cc(C)nc(C)c4)nn3)C2)ccc1C,YNNSLPHYVAKEMV-RXVVDRJESA-N
rxn:3:52876:17983:127228,CCC(C)(CC)CNC(=O)c1ncc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cc1C,UIJFBDNTNQJWBJ-UHFFFAOYSA-N
rxn:3:59937:7401:123146,CCc1cc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)ccc1OC,NFSPTTMMRCFFSD-UHFFFAOYSA-N
rxn:3:52743:31649:67547,Cc1cc(C2CC2CCn2cc(-c3cccn4cncc34)nn2)ccc1C(=O)NCC(C)(C)C(C)(C)C,SJZNJWKZKNFYMZ-UHFFFAOYSA-N
rxn:3:54428:39010:75391,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NC56CCC(C5)C(C)(C)C6C)c(C)c4)C3(F)F)nn2)n1,BNQFIZLMRNJSAG-UHFFFAOYSA-N
rxn:3:54200:7694:81565,Cc1cnc(C)c(-c2cn(CCC3C(c4ccnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)n1,LFSHQIHJRLOENF-UHFFFAOYSA-N
rxn:3:52876:5439:69818,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC1(C)CCCCC1(F)F,IFKTVPKSMJTBIL-UHFFFAOYSA-N
rxn:3:54200:17983:81565,Cn1nc2c(c1-c1cn(CCC3C(c4ccnc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn1)CSC2,JXBSNGWMXZAYKN-UHFFFAOYSA-N
rxn:3:54615:38328:69550,CSC(CNC(=O)c1c(C)cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cc1C)C(C)(C)C,RRRIVGHGNPWEQW-UHFFFAOYSA-N
rxn:3:59842:31170:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cc(C(C)C)ccn4)nn3)C2)ccc1C,NRPMQLUYTYZXRR-FPOVZHCZSA-N
rxn:3:59937:32254:66996,CN(C)c1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)CCCS6)CC34)nn2)c1,KDJNYUXATAIOLU-UHFFFAOYSA-N
rxn:3:54545:39443:93764,Cc1cc(C2C(CCn3cc(-c4ccns4)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,ARGAJRHXBMNOIN-UHFFFAOYSA-N
rxn:3:52876:7654:97665,Cc1cc(C2CC2CCn2cc(-c3ncnc4ccsc34)nn2)cnc1C(=O)NCC(C)(C)C(C)(F)F,WPYFALVIHXFXLP-UHFFFAOYSA-N
rxn:3:59937:179:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)cnc5F)nn4)C2C3)cc1C1CC1,CNQZZYYNXDHPPA-UHFFFAOYSA-N
rxn:3:54545:7399:98627,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)N[C@@]12CCC[C@@H]1C2,CEKONJRJIPFELJ-RUMPAFMUSA-N
rxn:3:59969:14045:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(-c6cccs6)c5)nn4)[C@@H]2C3)cc1CC,TUQMAHLJDOAWLD-LLGBQNBKSA-N
rxn:3:54545:32379:133649,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NOC1CCC(F)(F)C1,FWAPLOGIYOQFIQ-UHFFFAOYSA-N
rxn:3:54545:1305:123532,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5(CC(C)C)CCCC5)c(C)c4)C3(F)F)nn2)sn1,CANAYXNCWVVZJR-UHFFFAOYSA-N
rxn:3:59937:27942:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5N(C)C)nn4)C2C3)cc1C1CC1,SSPMCIUCLQVUHZ-UHFFFAOYSA-N
rxn:3:59937:31525:97941,CCc1ccncc1-c1cn(C2CCC3(C(=O)Nc4ccc5c(C)csc5c4)CC23)nn1,PKTYYGZKFYZKRW-UHFFFAOYSA-N
rxn:3:59937:31939:97941,Cc1csc2cc(NC(=O)C34CCC(n5cc(-c6cc(N(C)C)ccn6)nn5)C3C4)ccc12,QZYQGXTZMGNDCO-UHFFFAOYSA-N
rxn:3:59937:38195:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5)nn4)C2C3)cc1CC,YPPMORMZHVRHPT-UHFFFAOYSA-N
rxn:3:59937:39372:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)c(C)s5)nn4)C2C3)cc1C1CC1,OEZKNTRBNSNPBZ-UHFFFAOYSA-N
rxn:3:54545:39005:117200,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cnc1C(=O)NCC(C)(F)C(C)C,BPMSQMSRNVQMRW-UHFFFAOYSA-N
rxn:3:52876:38195:69450,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC4(C)C4(C)CC4)c(C)c3)nn2)c1,OHKVAKUHGASNJY-UHFFFAOYSA-N
rxn:3:52876:2530:86939,Cc1cc(C2CC2CCn2cc(-c3cccnc3C)nn2)cnc1C(=O)NCC(C)(F)C(C)(C)C,IMUCWQDTJGYNSH-UHFFFAOYSA-N
rxn:3:59969:7655:100526,Cc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6c5CCCC6)nn4)[C@@H]2C3)cc1C1CC1,FZEMOOLPIWFQKW-CLLDFNAGSA-N
rxn:3:61930:1305:85130,CSCC[C@H](C(=O)NC1CCC12COC2)n1cc(-c2cc(C)ns2)nn1,ZWXZTQYKIPNGHD-AFYYWNPRSA-N
rxn:3:61930:1305:84657,CSCC[C@H](C(=O)NC(C)(C)C1CC1(F)F)n1cc(-c2cc(C)ns2)nn1,ZFKQSYYIPXNEFU-PUODRLBUSA-N
rxn:3:59969:6149:99989,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(C)c5CC)nn4)[C@@H]2C3)cc1C1CC1,JLSOVRTXROXFPC-SWHJIRTISA-N
rxn:3:59969:30489:100526,Cc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(C)c5C5CC5)nn4)[C@@H]2C3)cc1C1CC1,BZOBPCOIUBICIW-HOKHCIIBSA-N
rxn:3:43417:37853:100526,Cc1ccc(NC(=O)C2CC=CC(n3cc(-c4ccc(N(C)C)s4)nn3)C2)cc1C1CC1,LDCONVQVFPJNQU-UHFFFAOYSA-N
rxn:3:52876:5439:132123,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC(C)(C)C1CC1(F)F,WBPGPIKFGWUBGP-UHFFFAOYSA-N
rxn:3:52876:6387:132123,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C4CC4(F)F)c(C)c3)nn2)n1,JPGOADSCDZZKGI-UHFFFAOYSA-N
rxn:3:52876:39005:132123,Cc1cc(C2CC2CCn2cc(-c3cnccn3)nn2)cnc1C(=O)NCC(C)(C)C1CC1(F)F,QTVXXGOQPSNGFM-UHFFFAOYSA-N
rxn:3:52876:2530:121407,Cc1cc(C2CC2CCn2cc(-c3cccnc3C)nn2)cnc1C(=O)NCCC(C)(C)C(C)C,FLMZUIDMYBZEMR-UHFFFAOYSA-N
rxn:3:52876:39010:97665,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(F)F)c(C)c3)nn2)n1,MPMOVPKOQRIWSO-UHFFFAOYSA-N
rxn:3:52876:39010:71573,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC4(C)C(C)C)c(C)c3)nn2)n1,OYRXLLWAXXEJQE-UHFFFAOYSA-N
rxn:3:54545:38534:141717,CCC(C)(C)C(C)NC(=O)c1ncc(C2C(CCn3cc(-c4c5c(nn4C)CCCC5)nn3)C2(F)F)cc1C,KJHXJYNNDZBYTI-UHFFFAOYSA-N
rxn:3:59937:7401:131621,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1C1CC1,ODKVVIXOYOUYTM-UHFFFAOYSA-N
rxn:3:54545:1305:98068,CC#CCC(C)(C)CNC(=O)c1ncc(C2C(CCn3cc(-c4cc(C)ns4)nn3)C2(F)F)cc1C,GQJHPDCIQIREFK-UHFFFAOYSA-N
rxn:3:54545:38306:104107,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCCC1C,RQOSCNWSNABOSI-UHFFFAOYSA-N
rxn:3:54428:39010:86014,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NCC5(C6CCC6)CC5(C)C)c(C)c4)C3(F)F)nn2)n1,QDHKPEQCZYGKMP-UHFFFAOYSA-N
rxn:3:59937:7692:107071,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6sc7ccccc7c6C)CC45)nn3)ncnc2s1,MYNAJWPFEPHELU-UHFFFAOYSA-N
rxn:3:52876:5439:107217,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC1(C)C(C)(C)C1(C)C,GACSSBVBDXZXQC-UHFFFAOYSA-N
rxn:3:59842:31939:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cc(N(C)C)ccn4)nn3)C2)ccc1C,GGMJSCXTEDBXIA-PXNSSMCTSA-N
rxn:3:54545:32201:69372,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CC(C)SC(C)C1,XQVZVSGGTVFNPM-UHFFFAOYSA-N
rxn:3:54545:32254:116691,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1(C)CC1(C)C,YTZXRUMUXOLKGP-UHFFFAOYSA-N
rxn:3:59937:32025:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)cc1SC,OHLPXBHDOZWRAP-UHFFFAOYSA-N
rxn:3:52876:17983:104107,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1(C)CCCC1C,OJAWFHQQRNCUQW-UHFFFAOYSA-N
rxn:3:54615:39005:67547,Cc1cc(C2C(CCn3cc(-c4cnccn4)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,SKWDHFLXMCDJNR-UHFFFAOYSA-N
rxn:3:54428:39010:86603,Cc1cncc(-c2cn(CCC3C(c4ccc(C(=O)NCC5C6CCC5(C)C6(C)C)c(C)c4)C3(F)F)nn2)n1,JIZWBECUOTXINY-UHFFFAOYSA-N
rxn:3:52876:17983:111146,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1(C)CC2CCC1C2,SGVNAWUHRIRDCP-UHFFFAOYSA-N
rxn:3:52876:17983:75256,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC1(C)CCCCCC1,UXVNXEWPMWLNHW-UHFFFAOYSA-N
rxn:3:59937:7692:129785,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6csc(C(C)(C)C)c6)CC45)nn3)ncnc2s1,MZOPIMOVNJCRDD-UHFFFAOYSA-N
rxn:3:59937:32254:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(N(C)C)c5)nn4)C2C3)cc1SC,BQRASCREVYXSSN-UHFFFAOYSA-N
rxn:3:59969:7654:166472,Cc1cc(=O)oc2ccc(NC(=O)[C@@]34C[C@@H](n5cc(-c6ncnc7ccsc67)nn5)[C@@H]3C4)cc12,DNEWLWVIXSXQCW-MBSHLRGSSA-N
rxn:3:59842:32025:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cccn5cnc(F)c45)nn3)C2)ccc1C,FSMPDAXARRYTOX-WMZOPIPTSA-N
rxn:3:59969:7692:130810,CCc1cc2c(-c3cn([C@@H]4C[C@@]5(C(=O)Nc6ccc7c(c6)C(C)(C)CCS7)C[C@@H]45)nn3)ncnc2s1,ZAMUJWAQQWFDGP-FCDUAZGNSA-N
rxn:3:54615:38842:67547,Cc1cc(C2C(CCn3cc(-c4cccnc4)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,SOCCLRHVGOOZSE-UHFFFAOYSA-N
rxn:3:59842:39443:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4ccns4)nn3)C2)ccc1C,LNVWDZPLAVTQTR-HOCLYGCPSA-N
rxn:3:54545:39010:92352,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC5CCC6CCC5C6)c(C)c4)C3(F)F)nn2)n1,HQWCSCGDIVVNLX-UHFFFAOYSA-N
rxn:3:54545:359:93764,Cc1cc(C2C(CCn3cc(-c4cnn(C)c4C(F)(F)F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,VXHDGRAHKUDFAB-UHFFFAOYSA-N
rxn:3:54545:7399:77182,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)N[C@H]1CC1(C)C,DYCAGFUWJTZYKR-SGDIKTSBSA-N
rxn:3:54545:34520:67547,Cc1cc(C2C(CCn3cc(-c4cnn(C(F)F)c4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C(C)(C)C,QRWPQPPTZICEGP-UHFFFAOYSA-N
rxn:3:54545:32379:88641,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)OC(C)(C)C1,CEERFWSOFXCPAJ-UHFFFAOYSA-N
rxn:3:59937:30489:66996,Cn1ncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)CCCS6)CC34)nn2)c1C1CC1,YWSKYGRQCGDLKQ-UHFFFAOYSA-N
rxn:3:52876:39010:67408,CCC1(CC)CC(NC(=O)c2ncc(C3CC3CCn3cc(-c4cncc(C)n4)nn3)cc2C)C1,AGWKISKIJUJDDG-UHFFFAOYSA-N
rxn:3:54545:5439:87765,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)N[C@H](C)C1(C)CCCC1,RCXKIMXSABAYFW-FEPNQTLGSA-N
rxn:3:59937:8721:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5c(C)nsc5C)nn4)C2C3)cc1C1CC1,RXDMMNLXIPWFFK-UHFFFAOYSA-N
rxn:3:59937:30489:101464,COc1cc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)ccc1C1CC1,WIFGHFKHTLXXQA-UHFFFAOYSA-N
rxn:3:59937:14045:135073,O=C(Nc1ccc2c(c1)CCCC2)C12CCC(n3cc(-c4cncc(-c5cccs5)c4)nn3)C1C2,RMQSVAVWNCIKJP-UHFFFAOYSA-N
rxn:3:59937:2974:103193,CSc1cc(NC(=O)C23CCC(n4cc(-c5cn(C)c6ncccc56)nn4)C2C3)ccc1C,OJXNPHCLFUOHRC-UHFFFAOYSA-N
rxn:3:52876:360:140179,Cc1cc(C2CC2CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)cnc1C(=O)NCC(C)C(C)(C)C,DGKCUAODORMMDP-UHFFFAOYSA-N
rxn:3:52876:17983:130240,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NC1CCCC(C)(C)CC1,NLSSKEAPARQCKL-UHFFFAOYSA-N
rxn:3:54545:3864:81565,Cc1cc(C2C(CCn3cc(-c4cnccc4F)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,HWFWACIUGJMKKA-UHFFFAOYSA-N
rxn:3:59969:3654:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sc(-c7ccccc7)cc56)nn4)[C@@H]2C3)cc1C(C)C,JASFYHMXCTWUCY-DHUXRJIASA-N
rxn:3:52876:1305:128883,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(C)C45CCC(CC4)C5)c(C)c3)nn2)sn1,ULJMAHDEWMHSRG-UHFFFAOYSA-N
rxn:3:54545:8721:66332,COC1(CNC(=O)c2ncc(C3C(CCn4cc(-c5c(C)nsc5C)nn4)C3(F)F)cc2C)CCCC1(C)C,KQDBRJMCVLTRJQ-UHFFFAOYSA-N
rxn:3:59937:14045:136867,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1C,USXWBMDQDSEPHR-UHFFFAOYSA-N
rxn:3:54545:38842:93764,Cc1cc(C2C(CCn3cc(-c4cccnc4)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,KUENTNHGZTYEAY-UHFFFAOYSA-N
rxn:3:54545:7694:110509,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)N[C@H]5C[C@@H](C(C)(F)F)C5(C)C)c(C)c4)C3(F)F)nn2)n1,WLGWXEMXCORZEX-SGCCOESXSA-N
rxn:3:59937:179:119000,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cc(C)cnc5F)nn4)C2C3)cc1CC,BVFBUKHRKTVQPB-UHFFFAOYSA-N
rxn:3:54545:7694:113363,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NCC5C(C)(C)C5(C)C)c(C)c4)C3(F)F)nn2)n1,HUXZAWWXYJKMMW-UHFFFAOYSA-N
rxn:3:54615:38306:67547,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,RNOHLTRROLIVNS-UHFFFAOYSA-N
rxn:3:52876:5439:141987,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC12CCC(CC1(C)C)C2,SYFKJSWFWWHDSX-UHFFFAOYSA-N
rxn:3:52876:6387:74800,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)CCCCC4(C)C)c(C)c3)nn2)n1,QNZJCCJHJJADNG-UHFFFAOYSA-N
rxn:3:54545:32254:93826,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CC2CC1C2(C)C,OSLURHZLQKZELU-UHFFFAOYSA-N
rxn:3:59937:2875:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnccc5C(F)(F)F)nn4)C2C3)cc1C1CC1,ZWBZVZHXAGDYJY-UHFFFAOYSA-N
rxn:3:52876:6387:141987,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCC(CC4(C)C)C5)c(C)c3)nn2)n1,BYKBMSVJSBJLPI-UHFFFAOYSA-N
rxn:3:59937:16807:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnn(CC(F)F)c5CC)nn4)C2C3)cc1C1CC1,WEYPWPFPMJPYKS-UHFFFAOYSA-N
rxn:3:52876:6387:97183,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC5CCC(C)(C4)C5(C)C)c(C)c3)nn2)n1,BSAQPWWXQWMDBV-UHFFFAOYSA-N
rxn:3:54545:38328:69450,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NC1CC1(C)C1(C)CC1,QJXMZEBGANDRFT-UHFFFAOYSA-N
rxn:3:52876:17983:84771,CCC(NC(=O)c1ncc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cc1C)C(C)(C)C,PGGQYLPNLVKLQA-UHFFFAOYSA-N
rxn:3:59969:7693:98272,CCc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5nc(C)nc6sc7c(c56)CCC(C)C7)nn4)[C@@H]2C3)ccc1C,SXSDCUAZJZRAJF-ZLVHPKMGSA-N
rxn:3:54545:31852:93764,Cc1cc(C2C(CCn3cc(-c4cncc(C(F)(F)F)n4)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,BZUHZEBBLYVSQN-UHFFFAOYSA-N
rxn:3:52876:1305:80752,CCC(CNC(=O)c1ncc(C2CC2CCn2cc(-c3cc(C)ns3)nn2)cc1C)C(C)(F)F,XBXJTFZBEJSAMW-UHFFFAOYSA-N
rxn:3:54545:38306:100092,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C12CC2,DGGNYAQVZBIKDV-UHFFFAOYSA-N
rxn:3:54545:1305:86693,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NC5(c6ccccc6)CC(C)(C)C5)c(C)c4)C3(F)F)nn2)sn1,UWWAOQKWEWXRPX-UHFFFAOYSA-N
rxn:3:59937:32025:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cnc(F)c56)nn4)C2C3)cc1C1CC1,JEPFPXVBDSMTRO-UHFFFAOYSA-N
rxn:3:59937:31491:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(F)c5C)nn4)C2C3)cc1C1CC1,LIAMYVJBOHYJML-UHFFFAOYSA-N
rxn:3:59937:31649:131631,COc1ccc(NC(=O)C23CCC(n4cc(-c5cccn6cncc56)nn4)C2C3)cc1C(C)C,ZNGIPGYPNNXUHX-UHFFFAOYSA-N
rxn:3:59969:32201:160657,CC(C)c1cncc(-c2cn([C@@H]3C[C@@]4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)C[C@@H]34)nn2)c1,IFOVCPQYLVPWFS-DLTIGGJNSA-N
rxn:3:52876:8721:66332,COC1(CNC(=O)c2ncc(C3CC3CCn3cc(-c4c(C)nsc4C)nn3)cc2C)CCCC1(C)C,SNFIJKNDRFYRGX-UHFFFAOYSA-N
rxn:3:59937:32201:78955,Cc1cc(NC(=O)C23CCC(n4cc(-c5cncc(C(C)C)c5)nn4)C2C3)cc2ccsc12,VTAIVKHHHQGVNF-UHFFFAOYSA-N
rxn:3:52876:7399:81565,Cc1cc(C2CC2CCn2cc(-c3cnn4c3CCC4)nn2)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,AYUSVWBUXDBBRQ-UHFFFAOYSA-N
rxn:3:52743:3864:100468,CCC1CC(C)(CNC(=O)c2ccc(C3CC3CCn3cc(-c4cnccc4F)nn3)cc2C)C1(C)C,PYPJNSGVQICIQY-UHFFFAOYSA-N
rxn:3:52876:7694:123290,Cc1cnc(C)c(-c2cn(CCC3CC3c3cnc(C(=O)NCC4C5CCC(C5)C4(C)C)c(C)c3)nn2)n1,CVPQXCZTEZBTBP-UHFFFAOYSA-N
rxn:3:52743:7694:86572,Cc1cnc(C)c(-c2cn(CCC3CC3c3ccc(C(=O)NCC4(C5CC5)CCCC4)c(C)c3)nn2)n1,BHYNDUBPSLOMCN-UHFFFAOYSA-N
rxn:3:54545:38763:114254,Cc1cc(C2C(CCn3cc(-c4scnc4C)nn3)C2(F)F)cnc1C(=O)NC12CC3CC1C2C3,OTJYDTVYQCPOGF-UHFFFAOYSA-N
rxn:3:52966:7694:135052,Cc1cnc(C)c(-c2cn(CCC3CC3c3cc(F)c(C(=O)NCC45CCC(CC4(C)C)C5)c(F)c3)nn2)n1,CCZPZFSUGLRJCU-UHFFFAOYSA-N
rxn:3:54200:7694:121407,Cc1cnc(C)c(-c2cn(CCC3C(c4ccnc(C(=O)NCCC(C)(C)C(C)C)c4)C3(F)F)nn2)n1,ARVKWIUUAIBAJJ-UHFFFAOYSA-N
rxn:3:59969:31649:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccn6cncc56)nn4)[C@@H]2C3)cc1CC,KFOWYPJJUVYEIM-HOKHCIIBSA-N
rxn:3:59969:6384:103193,CSc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sccc56)nn4)[C@@H]2C3)ccc1C,GHBSMBTWLYVMMJ-JIGPKXGUSA-N
rxn:3:54545:34475:93764,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4F)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,XSEXUWOMDBUEQC-UHFFFAOYSA-N
rxn:3:54200:1305:86624,CCOC1(CNC(=O)c2cc(C3C(CCn4cc(-c5cc(C)ns5)nn4)C3(F)F)ccn2)CCCC(C)(C)C1,SLFKZGXSEUYMQU-UHFFFAOYSA-N
rxn:3:54428:31525:69550,CCc1ccncc1-c1cn(CCC2C(c3ccc(C(=O)NCC(SC)C(C)(C)C)c(C)c3)C2(F)F)nn1,NVTQNYMUWKVTMQ-UHFFFAOYSA-N
rxn:3:54200:17983:67547,Cn1nc2c(c1-c1cn(CCC3C(c4ccnc(C(=O)NCC(C)(C)C(C)(C)C)c4)C3(F)F)nn1)CSC2,LELNTTVZAPUKIV-UHFFFAOYSA-N
rxn:3:59937:31649:87956,O=C(Nc1ccc(C2CC2)c(C2CC2)c1)C12CCC(n3cc(-c4cccn5cncc45)nn3)C1C2,XNDNRTMNPUABMD-UHFFFAOYSA-N
rxn:3:54545:38610:138016,Cc1nc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC56CCC(C5)C(C)C6(C)C)c(C)c4)C3(F)F)nn2)s1,SAZYTGPYNZAEPO-UHFFFAOYSA-N
rxn:3:54545:7694:110260,Cc1cnc(C)c(-c2cn(CCC3C(c4cnc(C(=O)NC56CC(C(C)(C)C)(C5)C6)c(C)c4)C3(F)F)nn2)n1,WWKXWJLWTQLZNI-UHFFFAOYSA-N
rxn:3:52876:1305:117576,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)CC(C)(C)C4F)c(C)c3)nn2)sn1,NLFLTDFJHUCXOF-UHFFFAOYSA-N
rxn:3:52743:32025:67547,Cc1cc(C2CC2CCn2cc(-c3cccn4cnc(F)c34)nn2)ccc1C(=O)NCC(C)(C)C(C)(C)C,BRWYHRHHTPKADZ-UHFFFAOYSA-N
rxn:3:59937:32201:160657,CC(C)c1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)Cc5ccccc5CC6)CC34)nn2)c1,ZFXGXEGTPDDHHT-UHFFFAOYSA-N
rxn:3:54545:8721:86223,Cc1cc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cnc1C(=O)NC1CCCCCC1(C)C,FLVTYNJVRNEMAJ-UHFFFAOYSA-N
rxn:3:54545:17983:93764,Cc1cc(C2C(CCn3cc(-c4c5c(nn4C)CSC5)nn3)C2(F)F)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,MIABXPCGFZWAQZ-UHFFFAOYSA-N
rxn:3:54545:1890:93764,CSc1nccc(-c2cn(CCC3C(c4cnc(C(=O)NC5CC(C)(C)C(C)(C)C5)c(C)c4)C3(F)F)nn2)n1,VNYOZLWXBSEBHG-UHFFFAOYSA-N
rxn:3:59937:6149:100797,CCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc6c(c5)CCC(C)C6)CC34)nn2)cnn1C,IYFUVYCIRIDYCZ-UHFFFAOYSA-N
rxn:3:54615:6999:67547,Cc1cc(C2C(CCn3cc(-c4nccnc4C#N)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,SJGZUUNXFWENTB-UHFFFAOYSA-N
rxn:3:52876:1890:67547,CSc1nccc(-c2cn(CCC3CC3c3cnc(C(=O)NCC(C)(C)C(C)(C)C)c(C)c3)nn2)n1,WFFDSGNRRUEJLB-UHFFFAOYSA-N
rxn:3:52876:8721:93764,Cc1cc(C2CC2CCn2cc(-c3c(C)nsc3C)nn2)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,UYSSEIUENNJMMN-UHFFFAOYSA-N
rxn:3:59937:14045:131621,COc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(-c6cccs6)c5)nn4)C2C3)cc1C1CC1,RPEDNTVNMBREOM-UHFFFAOYSA-N
rxn:3:52876:5439:122364,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NC12CCC(C)(C1)C2(C)C,WZXFVXRAKPIZCU-UHFFFAOYSA-N
rxn:3:54545:32254:102307,Cc1cc(C2C(CCn3cc(-c4cncc(N(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CCC(C)C1(C)C,SUOAPBMETYPOJV-UHFFFAOYSA-N
rxn:3:52876:17983:67408,CCC1(CC)CC(NC(=O)c2ncc(C3CC3CCn3cc(-c4c5c(nn4C)CSC5)nn3)cc2C)C1,USLJRJCDUBSKCL-UHFFFAOYSA-N
rxn:3:53630:179:81565,Cc1cnc(F)c(-c2cn(CCC3C(c4csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)c1,AYVDYPYRODWLLY-UHFFFAOYSA-N
rxn:3:59969:413:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cncc(C)c5C)nn4)[C@@H]2C3)cc1CC,RILUYVXDHIZPCN-PWWKTKHKSA-N
rxn:3:53630:38326:81565,Cc1cc(-c2cn(CCC3C(c4csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)ccn1,HOHNGOXPUVAXFS-UHFFFAOYSA-N
rxn:3:59842:31346:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cnc5n4CCCC5)nn3)C2)ccc1C,SNNAWIKLSYJVSF-HKUYNNGSSA-N
rxn:3:59969:31525:84545,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnccc5CC)nn4)[C@@H]2C3)cc1CC,QDELHTJJMVHOHQ-PWWKTKHKSA-N
rxn:3:54615:9307:67547,Cc1cc(C2C(CCn3cc(-c4cncc(F)c4)nn3)C2(F)F)cc(C)c1C(=O)NCC(C)(C)C(C)(C)C,PRHLIRLJOPZFCN-UHFFFAOYSA-N
rxn:3:53630:1306:81565,Cc1ccnc(C)c1-c1cn(CCC2C(c3csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c3)C2(F)F)nn1,GBQFSQSJYZGDBO-UHFFFAOYSA-N
rxn:3:54545:6387:74800,Cc1nsc(-c2cn(CCC3C(c4cnc(C(=O)NC5(C)CCCCC5(C)C)c(C)c4)C3(F)F)nn2)n1,YKCHDNORGISCNC-UHFFFAOYSA-N
rxn:3:59937:32254:97941,Cc1csc2cc(NC(=O)C34CCC(n5cc(-c6cncc(N(C)C)c6)nn5)C3C4)ccc12,LDFNVTPZVYGLFZ-UHFFFAOYSA-N
rxn:3:59937:31220:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-n5cnc6ccccc65)nn4)C2C3)cc1C1CC1,WMCBHTONVVBULH-UHFFFAOYSA-N
rxn:3:59937:39055:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6ccccn56)nn4)C2C3)cc1C1CC1,ADNZAQZDYRBWOM-UHFFFAOYSA-N
rxn:3:59937:6377:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc(C)c5C)nn4)C2C3)cc1C1CC1,OVTDXRLVRMNNKC-UHFFFAOYSA-N
rxn:3:59937:31939:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cc(N(C)C)ccn5)nn4)C2C3)cc1C1CC1,CATBMTMUNIVIHP-UHFFFAOYSA-N
rxn:3:52876:8721:74800,Cc1cc(C2CC2CCn2cc(-c3c(C)nsc3C)nn2)cnc1C(=O)NC1(C)CCCCC1(C)C,MOQBCHMXCHFJDJ-UHFFFAOYSA-N
rxn:3:52876:8721:92507,Cc1cc(C2CC2CCn2cc(-c3c(C)nsc3C)nn2)cnc1C(=O)NCC(C)(C(C)C)C(C)C,GLTSXWPUOSOTJV-UHFFFAOYSA-N
rxn:3:52876:3864:121407,Cc1cc(C2CC2CCn2cc(-c3cnccc3F)nn2)cnc1C(=O)NCCC(C)(C)C(C)C,DSHMDNWLEGJCGR-UHFFFAOYSA-N
rxn:3:59969:31649:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cccn6cncc56)nn4)[C@@H]2C3)cc1CC,FARYYZRFFQUHIM-HWHXTQLESA-N
rxn:3:61930:1305:80240,CSCC[C@H](C(=O)N[C@@H]1CCOC12CC2)n1cc(-c2cc(C)ns2)nn1,PRWWUTGJMBEZAY-UKRRQHHQSA-N
rxn:3:59969:7655:87956,O=C(Nc1ccc(C2CC2)c(C2CC2)c1)[C@@]12C[C@@H](n3cc(-c4ncnc5c4CCCC5)nn3)[C@@H]1C2,GFISIVKDLKXRKG-DLNIMUOOSA-N
rxn:3:52876:1305:65867,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@H](c4sccc4C)C(C)(C)C)c(C)c3)nn2)sn1,ZJVVRMPIWZODGZ-YBFPRZSNSA-N
rxn:3:52876:5439:92507,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC(C)(C(C)C)C(C)C,JAWMGHTYWKBKLK-UHFFFAOYSA-N
rxn:3:52876:38763:140179,Cc1cc(C2CC2CCn2cc(-c3scnc3C)nn2)cnc1C(=O)NCC(C)C(C)(C)C,BTKUUQWKXCMFAV-UHFFFAOYSA-N
rxn:3:52876:6387:100092,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NC4CC(C)(C)C45CC5)c(C)c3)nn2)n1,APTFAGUWZKSQRQ-UHFFFAOYSA-N
rxn:3:59937:6147:99989,CCCc1c(-c2cn(C3CCC4(C(=O)Nc5ccc(OCC)c(C6CC6)c5)CC34)nn2)cnn1C,ADLQSHFLCXBFJC-UHFFFAOYSA-N
rxn:3:59937:7654:102514,COc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)cc1SC,PUIRBFNYVOPPLE-UHFFFAOYSA-N
rxn:3:59937:38326:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ccnc(C)c5)nn4)C2C3)cc1CC,FRLMCJJRPZLHOR-UHFFFAOYSA-N
rxn:3:52876:38328:140179,Cc1cc(C2CC2CCn2cc(-c3nccnc3C)nn2)cnc1C(=O)NCC(C)C(C)(C)C,LEDNEFVXGLZFHP-UHFFFAOYSA-N
rxn:3:59937:7401:130810,CC1(C)CCSc2ccc(NC(=O)C34CCC(n5cc(-c6cnn7c6CCCC7)nn5)C3C4)cc21,FKDDOTXVVQBXDA-UHFFFAOYSA-N
rxn:3:52876:1305:121692,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)N[C@@H](c4sccc4C)C4CCCC4)c(C)c3)nn2)sn1,IZOYLPXZGCTLLQ-AISLOGHRSA-N
rxn:3:54545:38676:81565,Cc1cc(C2C(CCn3cc(-c4cccnc4F)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,HOBMUXCZZQFHJU-UHFFFAOYSA-N
rxn:3:59937:7655:101464,COc1cc(NC(=O)C23CCC(n4cc(-c5ncnc6c5CCCC6)nn4)C2C3)ccc1C1CC1,GZESMWIEWUXDBZ-UHFFFAOYSA-N
rxn:3:54545:38328:71082,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCCC1(F)F,HQOOTDBRSJDGMH-UHFFFAOYSA-N
rxn:3:54545:38328:132123,Cc1cc(C2C(CCn3cc(-c4nccnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C1CC1(F)F,QKNQSJDLZQYSBO-UHFFFAOYSA-N
rxn:3:52876:6387:71719,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NC4C(C)(C)C4(C)C)c(C)c3)nn2)n1,HYJNYHCRCWZUGG-UHFFFAOYSA-N
rxn:3:52876:6387:138016,Cc1nsc(-c2cn(CCC3CC3c3cnc(C(=O)NC45CCC(C4)C(C)C5(C)C)c(C)c3)nn2)n1,PUXGQBYLVKIULI-UHFFFAOYSA-N
rxn:3:52876:39010:126791,Cc1cncc(-c2cn(CCC3CC3c3cnc(C(=O)NC4(C)CCCC4(C)C)c(C)c3)nn2)n1,YXTIYXDEKYTLMR-UHFFFAOYSA-N
rxn:3:59937:413:99989,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cncc(C)c5C)nn4)C2C3)cc1C1CC1,RBTRJTOGMRZFBM-UHFFFAOYSA-N
rxn:3:52876:1305:89403,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(C4CC4)(C4CC4)C4CC4)c(C)c3)nn2)sn1,QQSAFVPKLLMAPF-UHFFFAOYSA-N
rxn:3:52876:38763:67547,Cc1cc(C2CC2CCn2cc(-c3scnc3C)nn2)cnc1C(=O)NCC(C)(C)C(C)(C)C,VVBKIWSHFMPZCK-UHFFFAOYSA-N
rxn:3:54545:39010:120301,Cc1cncc(-c2cn(CCC3C(c4cnc(C(=O)NC(C(C)C)C5CCSCC5)c(C)c4)C3(F)F)nn2)n1,DTBUBJVVCQTLMH-UHFFFAOYSA-N
rxn:3:54545:7401:121407,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCCC5)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,YBPCDPHIQJJUGS-UHFFFAOYSA-N
rxn:3:54545:7399:108061,Cc1cc(C2C(CCn3cc(-c4cnn5c4CCC5)nn3)C2(F)F)cnc1C(=O)NC12CCCC(CC1)C2,HWMDIATXTMYOHO-UHFFFAOYSA-N
rxn:3:59937:7654:77054,Cc1ccc(NC(=O)C23CCC(n4cc(-c5ncnc6ccsc56)nn4)C2C3)c2c1CCC2,OAPFDYVNVMVSIR-UHFFFAOYSA-N
rxn:3:54545:32201:117748,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1(C)CCSCC1,VMCFBSMNYLTYKO-UHFFFAOYSA-N
rxn:3:59937:31346:136867,CCOc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6n5CCCC6)nn4)C2C3)cc1C,MVPHIRRPYPBLIE-UHFFFAOYSA-N
rxn:3:59937:7692:100928,CCc1cc2c(-c3cn(C4CCC5(C(=O)Nc6csc(C7CC7)c6)CC45)nn3)ncnc2s1,OVUIVBPQKDSDSD-UHFFFAOYSA-N
rxn:3:59937:10393:93475,O=C(Nc1cc2c(s1)CCCC2)C12CCC(n3cc(CSc4ncnc5sc6c(c45)CCCC6)nn3)C1C2,DSRAEVUCACEYGR-UHFFFAOYSA-N
rxn:3:54545:32201:69112,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NCC1(C(C)C)COC1,SHHCHPZJXNFHOF-UHFFFAOYSA-N
rxn:3:43458:1305:115956,CCOCC(C(=O)N[C@H](C)C(C)(C)C)n1cc(-c2cc(C)ns2)nn1,YWXZDCKFZZPBRX-PUODRLBUSA-N
rxn:3:59969:7654:103193,CSc1cc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccsc56)nn4)[C@@H]2C3)ccc1C,RBELLILQUQXOPF-ORHBMQHOSA-N
rxn:3:54615:38195:142223,Cc1cncc(-c2cn(CCC3C(c4cc(C)c(C(=O)NCC5(C(C)C)CC(F)(F)C5)c(C)c4)C3(F)F)nn2)c1,NDRNIPCFAUBBIR-UHFFFAOYSA-N
rxn:3:54545:5864:92992,Cc1cc(C2C(CCn3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2(F)F)cnc1C(=O)NCC1(C(C)C)CC1,DVTGARIDTLSRCR-UHFFFAOYSA-N
rxn:3:59937:18720:84545,CCc1ccc(NC(=O)C23CCC(n4cc(-c5ncc(F)c(C)c5F)nn4)C2C3)cc1CC,CMOOMGVHILPXFA-UHFFFAOYSA-N
rxn:3:52876:5439:96578,Cc1cc(C2CC2CCn2cc(-c3csnc3C)nn2)cnc1C(=O)NCC1(C)CCC(C)(C)CC1,IJFLBDVWXOFMAF-UHFFFAOYSA-N
rxn:3:54545:411:94493,Cc1ccncc1-c1cn(CCC2C(c3cnc(C(=O)NCCC(C)(C)C4CC4)c(C)c3)C2(F)F)nn1,FBBCSEWSOBMTSJ-UHFFFAOYSA-N
rxn:3:52876:1305:117023,Cc1cc(-c2cn(CCC3CC3c3cnc(C(=O)NC(C)C4CC5CCC4C5)c(C)c3)nn2)sn1,MVONGAAHCNNXRH-UHFFFAOYSA-N
rxn:3:54545:38306:122364,Cc1cc(C2C(CCn3cc(-c4nccnc4F)nn3)C2(F)F)cnc1C(=O)NC12CCC(C)(C1)C2(C)C,QGMYOYSXWDZKTM-UHFFFAOYSA-N
rxn:3:54545:5439:132123,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NCC(C)(C)C1CC1(F)F,PDXFSWXVLDRBOO-UHFFFAOYSA-N
rxn:3:54545:7660:121407,Cc1cc(C2C(CCn3cc(-c4cnccc4C#N)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,UBKNXAMXGVIFML-UHFFFAOYSA-N
rxn:3:59842:37896:103193,CSc1cc(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4ccc(N(C)C)cn4)nn3)C2)ccc1C,VAZCQCXXERGZKU-HKUYNNGSSA-N
rxn:3:54545:37805:81565,Cc1cc(C2C(CCn3cc(-c4snnc4C)nn3)C2(F)F)cnc1C(=O)NCC(F)C(C)(C)C(C)(C)C,QCCRCVQMJYTFPZ-UHFFFAOYSA-N
rxn:3:52876:17983:97665,Cc1cc(C2CC2CCn2cc(-c3c4c(nn3C)CSC4)nn2)cnc1C(=O)NCC(C)(C)C(C)(F)F,NKPODPZNYXNMHT-UHFFFAOYSA-N
rxn:3:59937:39055:100526,Cc1ccc(NC(=O)C23CCC(n4cc(-c5cnc6ccccn56)nn4)C2C3)cc1C1CC1,BETXGIOFORFJFH-UHFFFAOYSA-N
rxn:3:54545:32379:114254,Cc1cc(C2C(CCn3cc(-c4cncc(C)c4F)nn3)C2(F)F)cnc1C(=O)NC12CC3CC1C2C3,QSDBMZPQBRQJBN-UHFFFAOYSA-N
rxn:3:54545:31649:140179,Cc1cc(C2C(CCn3cc(-c4cccn5cncc45)nn3)C2(F)F)cnc1C(=O)NCC(C)C(C)(C)C,ULVMUGUZPOJLSX-UHFFFAOYSA-N
rxn:3:52876:38287:93764,Cc1cc(C2CC2CCn2cc(-c3nccn4cncc34)nn2)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,ZPHCBZCCEUMHPH-UHFFFAOYSA-N
rxn:3:54545:5439:107217,Cc1cc(C2C(CCn3cc(-c4csnc4C)nn3)C2(F)F)cnc1C(=O)NC1(C)C(C)(C)C1(C)C,JRTUAHLOVKFZJA-UHFFFAOYSA-N
rxn:3:54545:32201:96946,Cc1cc(C2C(CCn3cc(-c4cncc(C(C)C)c4)nn3)C2(F)F)cnc1C(=O)NC1CCC(C)(C)OC1,JACPAHWIMYQVII-UHFFFAOYSA-N
rxn:3:52876:31649:93764,Cc1cc(C2CC2CCn2cc(-c3cccn4cncc34)nn2)cnc1C(=O)NC1CC(C)(C)C(C)(C)C1,NSIUIIIHSGNMCQ-UHFFFAOYSA-N
rxn:3:54545:2875:121407,Cc1cc(C2C(CCn3cc(-c4cnccc4C(F)(F)F)nn3)C2(F)F)cnc1C(=O)NCCC(C)(C)C(C)C,LPUIMHWRAOEBNX-UHFFFAOYSA-N
rxn:3:59937:5864:103870,CSC(C)CCNC(=O)C12CCC(n3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C1C2,DUHVYEXUEPMJMR-UHFFFAOYSA-N
rxn:3:53630:395:81565,Cc1c(-c2cn(CCC3C(c4csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c4)C3(F)F)nn2)ccc2nccn12,YCMFWYLOQGDUKS-UHFFFAOYSA-N
rxn:3:54545:1305:72348,Cc1cc(-c2cn(CCC3C(c4cnc(C(=O)NCC5CSCC5(F)F)c(C)c4)C3(F)F)nn2)sn1,FTMGIPTWONHKAT-UHFFFAOYSA-N
rxn:3:52959:7694:126896,Cc1cnc(C)c(-c2cn(CCC3CC3c3cc(C)c(C(=O)NC4CCSC(C)(C)C4)c(C)c3)nn2)n1,SBERTWYWAHPOKQ-UHFFFAOYSA-N
rxn:3:51870:38195:81565,Cc1cncc(-c2cn(CCC3CC3c3csc(C(=O)NCC(F)C(C)(C)C(C)(C)C)c3)nn2)c1,UZIJQRXWMRZJCN-UHFFFAOYSA-N
rxn:3:52743:7654:92507,Cc1cc(C2CC2CCn2cc(-c3ncnc4ccsc34)nn2)ccc1C(=O)NCC(C)(C(C)C)C(C)C,GTHIQSPTOJQDMD-UHFFFAOYSA-N
rxn:3:53954:7694:67547,Cc1cnc(C)c(-c2cn(CCC3C(c4sc(C(=O)NCC(C)(C)C(C)(C)C)cc4C)C3(F)F)nn2)n1,LLCDOQXDZSYLBO-UHFFFAOYSA-N
rxn:3:59969:32025:160657,O=C(Nc1ccc2c(c1)Cc1ccccc1CC2)[C@@]12C[C@@H](n3cc(-c4cccn5cnc(F)c45)nn3)[C@@H]1C2,HTGZUOFIYGBZIN-KIBIPHAFSA-N
rxn:3:59937:30489:80687,CC(C)c1cccc(NC(=O)C23CCC(n4cc(-c5cnn(C)c5C5CC5)nn4)C2C3)c1,GIKWFIDSPCINDY-UHFFFAOYSA-N
rxn:3:59969:3654:99989,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6sc(-c7ccccc7)cc56)nn4)[C@@H]2C3)cc1C1CC1,XJOFKTMZNFPBIP-QXTPGCHQSA-N
rxn:3:54615:37814:94493,Cc1cc(C2C(CCn3cc(-c4cc(F)cnc4C)nn3)C2(F)F)cc(C)c1C(=O)NCCC(C)(C)C1CC1,YEAVBARCBGKORC-UHFFFAOYSA-N
rxn:3:59969:7401:119000,CCOc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn6c5CCCC6)nn4)[C@@H]2C3)cc1CC,NZHXIMBUYICKFL-SWHJIRTISA-N
rxn:3:54615:411:94493,Cc1ccncc1-c1cn(CCC2C(c3cc(C)c(C(=O)NCCC(C)(C)C4CC4)c(C)c3)C2(F)F)nn1,QGXWNVLMQIUPQL-UHFFFAOYSA-N
rxn:3:59969:7654:130015,CCc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5ncnc6ccsc56)nn4)[C@@H]2C3)cc1C(C)C,AFVIEUNKBABNDQ-HCYUJWNOSA-N
rxn:3:59937:7401:131631,COc1ccc(NC(=O)C23CCC(n4cc(-c5cnn6c5CCCC6)nn4)C2C3)cc1C(C)C,LHZBMMHMEIOBRR-UHFFFAOYSA-N
rxn:3:54545:31235:109334,Cc1cc(C2C(CCn3cc(-c4c(C)nn(C)c4C(F)F)nn3)C2(F)F)cnc1C(=O)NC1CCC1C(C)(C)C,NZZHFLNHCYXPKR-UHFFFAOYSA-N
rxn:3:54545:8721:111362,CCC(CNC(=O)c1ncc(C2C(CCn3cc(-c4c(C)nsc4C)nn3)C2(F)F)cc1C)C(C)(C)C,NNRUUUAMBUYVCT-UHFFFAOYSA-N
rxn:3:54200:34475:131269,Cc1nn(C)c(F)c1-c1cn(CCC2C(c3ccnc(C(=O)NCC4(C)CCC(C)C4(C)C)c3)C2(F)F)nn1,FIVXKNRWGCDZNG-UHFFFAOYSA-N
rxn:3:52743:411:67547,Cc1cc(C2CC2CCn2cc(-c3cnccc3C)nn2)ccc1C(=O)NCC(C)(C)C(C)(C)C,GFPZFFARTQOVNR-UHFFFAOYSA-N
rxn:3:54200:32254:86939,CN(C)c1cncc(-c2cn(CCC3C(c4ccnc(C(=O)NCC(C)(F)C(C)(C)C)c4)C3(F)F)nn2)c1,CRMBQSKYLMCZRC-UHFFFAOYSA-N
rxn:3:54194:1306:67547,Cc1ccnc(C)c1-c1cn(CCC2C(c3ccc(C(=O)NCC(C)(C)C(C)(C)C)nc3)C2(F)F)nn1,QZELQMXZJQFESO-UHFFFAOYSA-N
rxn:3:52959:39010:111146,Cc1cncc(-c2cn(CCC3CC3c3cc(C)c(C(=O)NCC4(C)CC5CCC4C5)c(C)c3)nn2)n1,MNVYCOQGAJUNAG-UHFFFAOYSA-N
rxn:3:53634:7694:81565,Cc1cnc(C)c(-c2cn(CCC3C(c4cc(C(=O)NCC(F)C(C)(C)C(C)(C)C)cs4)C3(F)F)nn2)n1,ZRZVINNUJFPZGO-UHFFFAOYSA-N