Molecule_ID,SMILES,InChI_Key
rxn:1:53562:12172,NC1(c2cn(Cc3ccc(Br)cc3I)nn2)CCSC1,LQDRPXVEBONGCV-UHFFFAOYSA-N
rxn:1:62688:1598,C[Si](C)(C)OC(C#N)c1cn(-c2cc(I)cc(I)c2I)nn1,YTMKLIOVIQUUSM-UHFFFAOYSA-N
rxn:1:59915:38433,NC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCC1,VVARISTZHCUNAA-UHFFFAOYSA-N
rxn:1:62688:39742,ON=Cc1cn(-c2cc(I)cc(I)c2I)nn1,YUELVRAYWUAKNL-UHFFFAOYSA-N
rxn:1:56289:771,S=C=Nc1ccc(C2CC2Cn2cc(CCC3(CCI)N=N3)nn2)cc1Cl,JBRCQKJTRLQGQZ-UHFFFAOYSA-N
rxn:1:62688:39278,CCC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,GFILTKNGQCFKES-UHFFFAOYSA-N
rxn:1:60111:32589,Fc1nc(Br)ccc1-c1cn(I)nn1,VROIKAWQWYZYTR-UHFFFAOYSA-N
rxn:1:62688:6348,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,ONHKTSHEEWGTFP-UHFFFAOYSA-N
rxn:1:64596:12172,NC1(c2cn(Cc3ccccc3I)nn2)CCSC1,LZXZHBGGHXCGPD-UHFFFAOYSA-N
rxn:1:52163:771,Clc1cc(Cl)c(C2CC2CCn2cc(CCC3(CCI)N=N3)nn2)c(Cl)c1,GWXNNPIOFWSFTG-UHFFFAOYSA-N
rxn:1:42029:6341,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCSC3)nn2)cc1I,SSDQOOGXRCCSFE-UHFFFAOYSA-N
rxn:1:62688:12172,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCSC1,BKKCKSGJJUVPIC-UHFFFAOYSA-N
rxn:1:61827:6341,O=C(Cl)OC1(c2cn(-c3ccc(I)c(Br)c3)nn2)CCSC1,OMALHQXWACSDRX-UHFFFAOYSA-N
rxn:1:42377:8617,CN(C)C1(c2cn(CC#Cc3cc(Cl)c(Cl)cc3Cl)nn2)COC1,MPWMMDMOQLBFAO-UHFFFAOYSA-N
rxn:1:59915:24175,Brc1cc(Br)c(Cn2cc([C@@H]3CNC[C@@H]3C3CC3)nn2)s1,CPEQYDIIYAJRGX-NXEZZACHSA-N
rxn:1:41711:6341,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Br)nn2)CCSC1,RVNVGNBPWZWJSA-UHFFFAOYSA-N
rxn:1:52167:771,Fc1cc(Cl)cc(C2CC2CCn2cc(CCC3(CCI)N=N3)nn2)c1Cl,ZQPJSLPTYZZNJW-UHFFFAOYSA-N
rxn:1:65438:12172,NC1(c2cn(Cc3ccc(I)c(Cl)c3)nn2)CCSC1,PTFVWSCJRNMPQM-UHFFFAOYSA-N
rxn:1:41907:6341,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCSC1,SSHDVYBSISVCQJ-UHFFFAOYSA-N
rxn:1:62688:29093,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCOC1,QGBPTPFSTZZUAQ-UHFFFAOYSA-N
rxn:1:62688:6339,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCSCC1,ZCMZKLSYZOIVIR-UHFFFAOYSA-N
rxn:1:62688:2124,CC(C)C(CN)c1cn(-c2cc(I)cc(I)c2I)nn1,NTAOSTPQFMYGIQ-UHFFFAOYSA-N
rxn:1:62688:6347,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,XYHFTFUOUCJQNQ-UHFFFAOYSA-N
rxn:1:62688:39255,S=C=NCc1cn(-c2cc(I)cc(I)c2I)nn1,KJVOEPIUGCKFEO-UHFFFAOYSA-N
rxn:1:62688:11646,O=C(Cl)OCc1cn(-c2cc(I)cc(I)c2I)nn1,NACWPLPSYXYKEG-UHFFFAOYSA-N
rxn:1:49432:39255,S=C=NCc1cn(C2(CI)CCNC2)nn1,HJTAXHSDZKZJDC-UHFFFAOYSA-N
rxn:1:62688:6341,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCSC1,AVTFQPFLVDABGH-UHFFFAOYSA-N
rxn:1:62688:6349,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,YMEHOBMKDBRJRA-UHFFFAOYSA-N
rxn:1:43719:6341,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCSC1,OITKQRAFRPLMIT-UHFFFAOYSA-N
rxn:2:137338:125347,Cc1cc(NC(C)c2ccccc2-c2cccs2)n(-c2nnc(C3CC3)s2)n1,UFZOKTLJHODNEP-UHFFFAOYSA-N
rxn:2:89322:149170,CC(Nc1nncc(-c2cccs2)n1)c1ccc(-c2ccc(=O)[nH]n2)s1,ZLXXVQSDLQUWSC-UHFFFAOYSA-N
rxn:2:139209:172751,Cc1cc(-c2ccc(-c3cccs3)s2)ccc1C(C)Nc1n[nH]c(=O)[nH]1,BHCHLKOHHKAPCV-UHFFFAOYSA-N
rxn:2:163155:138486,CCCc1c(NC(C)c2sccc2-c2cscn2)cnn1-c1ccncc1C(C)C,YNLLQPXGTYDTTL-UHFFFAOYSA-N
rxn:2:139209:170892,CC(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2cc3sccc3s2)s1,RCXCKLIKVHLTPL-UHFFFAOYSA-N
rxn:2:139209:112725,O=c1[nH]nc(NC2CCCc3ssc(=S)c32)[nH]1,FDVKPNCKRYGFBD-UHFFFAOYSA-N
rxn:2:73951:108287,COc1ccsc1-c1ccc(C(C)Nc2cn[nH]c(=O)c2)s1,REJZCCXWPSGSDX-UHFFFAOYSA-N
rxn:2:129766:125299,CCCc1nnnn1CCNC1CCCc2ccc(SC)cc21,FHVHZFTXXWRJCV-UHFFFAOYSA-N
rxn:2:166379:125347,Cc1cc(NC(C)c2ccccc2-c2cccs2)n(-c2cncc(C3CC3)c2)n1,KJEIBOUSIYFHLY-UHFFFAOYSA-N
rxn:2:139209:172733,Cc1cscc1-c1cc(C)c(C(C)Nc2n[nH]c(=O)[nH]2)c(C)c1,CXODIEXQJZXSLO-UHFFFAOYSA-N
rxn:2:73951:172618,CC(Nc1cn[nH]c(=O)c1)c1cc(-c2cc3sccc3s2)cs1,RKTBAXOXUQNZDD-UHFFFAOYSA-N
rxn:2:92434:106742,CSc1ccc2c(c1)CCC2NC(CC(C)C)c1nnn[nH]1,HLWNPXVSGGLIJN-UHFFFAOYSA-N
rxn:2:141386:149170,CC(Nc1ccsc1C1CC1)c1ccc(-c2ccc(=O)[nH]n2)s1,PKSFYBOLCHYRQV-UHFFFAOYSA-N
rxn:2:137338:71515,Cc1cc(NC(C)c2sccc2-c2cccs2)n(-c2nnc(C3CC3)s2)n1,XDAUNOYRZPXCIQ-UHFFFAOYSA-N
rxn:2:139209:107408,CC(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2ccsc2)s1,FOKRTKCXQBLUGY-UHFFFAOYSA-N
rxn:2:99015:134530,CCSc1nc(NC(C)c2cnc(-c3cccs3)s2)[nH]c(=O)n1,WDGFHTPHVPSBOP-UHFFFAOYSA-N
rxn:2:154550:173113,CCCc1c(NC(C)c2sccc2-c2nc(C(C)(C)C)cs2)cnn1-c1ccncc1C1CC1,IXTMVFGLSCWJCJ-UHFFFAOYSA-N
rxn:2:73951:66791,Cc1csc(-c2csc(C(C)Nc3cn[nH]c(=O)c3)c2)c1,RKEZXIMQVPXRGC-UHFFFAOYSA-N
rxn:2:139209:124273,CC(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2cnsc2)s1,WIEZPMQLCOUSDZ-UHFFFAOYSA-N
rxn:2:125845:66791,Cc1csc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)c1,MBUNAALAKMRENF-UHFFFAOYSA-N
rxn:2:133966:156947,Cc1sccc1-c1nnc(NC(C)c2sc3[nH]c(=S)[nH]c(=O)c3c2C)s1,FOGZOHACWJEJBQ-UHFFFAOYSA-N
rxn:2:139209:172618,CC(Nc1n[nH]c(=O)[nH]1)c1cc(-c2cc3sccc3s2)cs1,NYQKAHQZVJBEGU-UHFFFAOYSA-N
rxn:2:92434:158464,Cc1cc(-c2cccc3c2CCC3NC(CC(C)C)c2nnn[nH]2)cs1,DQZHFARILLHPRH-UHFFFAOYSA-N
rxn:2:100198:173113,CCc1c(NC(C)c2sccc2-c2nc(C(C)(C)C)cs2)cnn1C(C)C(C)C,HGVAPKMZGVYJRW-UHFFFAOYSA-N
rxn:2:160590:173113,CCCc1c(NC(C)c2sccc2-c2nc(C(C)(C)C)cs2)cnn1-c1c(C)cncc1C,JGNVTMKSFCTVJJ-UHFFFAOYSA-N
rxn:2:125845:172752,Cc1cc(-c2cccs2)cc(C)c1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,USYCEDBDVGTUTK-UHFFFAOYSA-N
rxn:2:93644:115754,CSCC(Nc1cn[nH]n1)c1ccc2c(c1)CCCS2,JIXDHTWHLYJBTQ-UHFFFAOYSA-N
rxn:2:131907:115754,CSCC(Nc1ncc(=O)[nH]n1)c1ccc2c(c1)CCCS2,NURPDGIEWABNCJ-UHFFFAOYSA-N
rxn:2:125845:92488,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2ccsc2)cs1,XJGKINAALZXJDG-UHFFFAOYSA-N
rxn:2:166916:170892,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1ccc(-c2cc3sccc3s2)s1,NWTHKUIPUDOMTP-UHFFFAOYSA-N
rxn:2:119048:122772,CSc1nc(NC(C)c2cnc(-c3ccc(C)s3)s2)[nH]c(=O)n1,KXVVETSMHYQJHX-UHFFFAOYSA-N
rxn:2:128130:173113,CCc1c(NC(C)c2sccc2-c2nc(C(C)(C)C)cs2)nnn1C(C)C,GVRYMLJDFQHYPM-UHFFFAOYSA-N
rxn:2:125845:170892,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cc3sccc3s2)s1,SKKVMTAKZRRBGZ-UHFFFAOYSA-N
rxn:2:69145:82442,COc1ncc(C(C)Nc2ncnc3c(C)csc23)n2cnnc12,LFYQQXQEKZJSAV-UHFFFAOYSA-N
rxn:2:125845:172618,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cc(-c2cc3sccc3s2)cs1,HLNQOKPGJFMXTR-UHFFFAOYSA-N
rxn:2:158671:71515,Cc1cc(NC(C)c2sccc2-c2cccs2)n(-c2cnccc2C2CC2)n1,IOALIWBBKRWMOP-UHFFFAOYSA-N
rxn:2:119048:141213,CSc1nc(NC(C)c2cnc(-c3sccc3C)s2)[nH]c(=O)n1,QXTSLTWQTMTNHP-UHFFFAOYSA-N
rxn:3:60580:39372:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(C)c(C)s2)nn1,PDXGDLPIPUDCRK-HOCLYGCPSA-N
rxn:3:60582:6427:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,QKGFDXPUNBUEQX-WMLDXEAASA-N
rxn:3:60580:6422:130307,C=CC[C@@H](C(=O)NC(COC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,AFVNVORCYYXINF-DJNXLDHESA-N
rxn:3:60582:6427:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BJICAKJMLGDUQN-FEPNQTLGSA-N
rxn:3:61930:6427:108246,CSCC[C@H](C(=O)N[C@H](C)[C@H]1CCOC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,JQLQAWCWHFTMGN-RVKKMQEKSA-N
rxn:3:58133:38974:120409,Cc1cc(C(=O)NCC(C)(C)c2ccsc2)ccc1CCCn1cc(-c2cscn2)nn1,LKRPESWWUDJYSJ-UHFFFAOYSA-N
rxn:3:60582:6422:114096,C=CC[C@H](C(=O)NC(C)C1CC1C)n1cc(-c2ccc(-c3cccs3)s2)nn1,VVDUFGYGAOLIOM-ACSWQBRGSA-N
rxn:3:60582:6422:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,NCSYHFUZFLWJLJ-GOEBONIOSA-N
rxn:3:60582:6427:91964,C=CC[C@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,QKGFDXPUNBUEQX-RHSMWYFYSA-N
rxn:3:49821:2503:123176,CSc1cn(CC2C(c3ccc(C(=O)N[C@H]4CCCc5cc(C)c(C)cc54)s3)C2(F)F)nn1,LXUVYNZMDQXGPS-DKTYTTGXSA-N
rxn:3:61918:1067:138869,CCc1ccc(-c2cn([C@@H](CCSC)C(=O)NCC3(OC)CSC3)nn2)s1,HVYPWCUOVFPSFU-HNNXBMFYSA-N
rxn:3:49156:35065:100977,COCC(C(=O)NCC1CCCC1C1CC1)n1cc(-c2cccs2)nn1,PNXMEFZURABUKM-UHFFFAOYSA-N
rxn:3:60582:39372:114096,C=CC[C@H](C(=O)NC(C)C1CC1C)n1cc(-c2cc(C)c(C)s2)nn1,YQDQKCAQSIUSID-DLIVOTICSA-N
rxn:3:61918:6427:128266,CSCC[C@@H](C(=O)N[C@@H](C)[C@@H]1CCOC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,JQLQAWCWHFTMGN-DAYGRLMNSA-N
rxn:3:60580:6427:130307,C=CC[C@@H](C(=O)NC(COC)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,FMSSXINZGRANRV-ZVAWYAOSSA-N
rxn:3:60582:6422:91964,C=CC[C@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,NCSYHFUZFLWJLJ-GDBMZVCRSA-N
rxn:3:60580:39372:114096,C=CC[C@@H](C(=O)NC(C)C1CC1C)n1cc(-c2cc(C)c(C)s2)nn1,YQDQKCAQSIUSID-LENCIPHDSA-N
rxn:3:60580:6422:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,NCSYHFUZFLWJLJ-HOCLYGCPSA-N
rxn:3:60580:6438:130307,C=CC[C@@H](C(=O)NC(COC)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,VSFJMPAJOCKVGW-GGYWPGCISA-N
rxn:3:61918:39372:138869,COC1(CNC(=O)[C@H](CCSC)n2cc(-c3cc(C)c(C)s3)nn2)CSC1,ZKXIGCGITBEURN-HNNXBMFYSA-N
rxn:3:60580:6422:133752,C=CC[C@@H](C(=O)N[C@H](COC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,AFVNVORCYYXINF-SJORKVTESA-N
rxn:3:60582:6422:130307,C=CC[C@H](C(=O)NC(COC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,AFVNVORCYYXINF-ZYMOGRSISA-N
rxn:3:61930:39372:138869,COC1(CNC(=O)[C@@H](CCSC)n2cc(-c3cc(C)c(C)s3)nn2)CSC1,ZKXIGCGITBEURN-OAHLLOKOSA-N
rxn:3:60582:6422:138372,C=CC[C@H](C(=O)N[C@@H](COC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,AFVNVORCYYXINF-DLBZAZTESA-N
rxn:3:49821:2503:140585,CSc1cn(CC2C(c3ccc(C(=O)NC4CCCc5cc(C)c(C)cc54)s3)C2(F)F)nn1,LXUVYNZMDQXGPS-UHFFFAOYSA-N
rxn:3:60580:39372:120044,C=CC[C@@H](C(=O)NC(C)[C@H]1C[C@@H]1C)n1cc(-c2cc(C)c(C)s2)nn1,YQDQKCAQSIUSID-SZPMNODASA-N
rxn:3:60582:39372:120044,C=CC[C@H](C(=O)NC(C)[C@H]1C[C@@H]1C)n1cc(-c2cc(C)c(C)s2)nn1,YQDQKCAQSIUSID-WBOISGGTSA-N
rxn:3:60580:6427:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,QKGFDXPUNBUEQX-YOEHRIQHSA-N
rxn:3:60582:6427:139133,C=CC[C@H](C(=O)NC1COC1(C)CC)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XFDKYYHTHPHLQP-YLZJTPGZSA-N
rxn:3:59969:6424:77976,O=C(Nc1ccco1)[C@@]12C[C@@H](n3cc(-c4ccc(-c5nccs5)s4)nn3)[C@@H]1C2,NNTLSENBAIWFNN-XAEJFWIOSA-N
rxn:3:60580:6427:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,QKGFDXPUNBUEQX-PBHICJAKSA-N
rxn:3:60580:6422:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,NCSYHFUZFLWJLJ-ZBFHGGJFSA-N
rxn:3:60582:39372:93942,C=CC[C@H](C(=O)NC(C)C1CCC1)n1cc(-c2cc(C)c(C)s2)nn1,FRKXVPQTYMEEOB-LRHAYUFXSA-N
rxn:3:61918:6427:108246,CSCC[C@@H](C(=O)N[C@H](C)[C@H]1CCOC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,JQLQAWCWHFTMGN-VKJFTORMSA-N
rxn:3:61918:6427:89995,CCC1(CNC(=O)[C@H](CCSC)n2cc(-c3ccc(-c4ccsc4)s3)nn2)COC1,UMUAPCZTDDFESF-KRWDZBQOSA-N
rxn:3:61930:6427:89995,CCC1(CNC(=O)[C@@H](CCSC)n2cc(-c3ccc(-c4ccsc4)s3)nn2)COC1,UMUAPCZTDDFESF-QGZVFWFLSA-N
rxn:3:60580:39372:85180,C=CC[C@@H](C(=O)NC(C)C1CC1c1cccs1)n1cc(-c2cc(C)c(C)s2)nn1,OXOUAXFFDXEODE-XSVWMXEQSA-N
rxn:3:60580:6422:138372,C=CC[C@@H](C(=O)N[C@@H](COC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,AFVNVORCYYXINF-IRXDYDNUSA-N
rxn:3:60580:39372:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2cc(C)c(C)s2)nn1,VMGRQSQTMKIJEM-PGEKIEPBSA-N
rxn:3:59820:879:142033,CCC(CC)c1cn(-c2cc(C(=O)NOC)cc(C(F)(F)F)c2)nn1,GYVUHHOTQMBCQA-UHFFFAOYSA-N
rxn:3:62479:6422:84681,CC(C)C(C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,WUZAPWSSYQUXHO-UHFFFAOYSA-N
rxn:3:60582:39372:85180,C=CC[C@H](C(=O)NC(C)C1CC1c1cccs1)n1cc(-c2cc(C)c(C)s2)nn1,OXOUAXFFDXEODE-SGJLLHAQSA-N
rxn:3:60582:6438:130307,C=CC[C@H](C(=O)NC(COC)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,VSFJMPAJOCKVGW-MUMRKEEXSA-N
rxn:3:60580:6427:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,IANHJHKTAMRXLM-TVPLGVNVSA-N
rxn:3:61918:38843:141886,CCOC1(CNC(=O)[C@H](CCSC)n2cc(-c3ccsc3)nn2)CCSC1,FMKQUDIQZWDQOO-ATNAJCNCSA-N
rxn:3:49821:2503:126441,CSc1cn(CC2C(c3ccc(C(=O)NC4CCSc5ccc(C)cc54)s3)C2(F)F)nn1,XSTHRIFFLGHBNK-UHFFFAOYSA-N
rxn:3:60580:6422:114096,C=CC[C@@H](C(=O)NC(C)C1CC1C)n1cc(-c2ccc(-c3cccs3)s2)nn1,VVDUFGYGAOLIOM-FKFDDHQTSA-N
rxn:3:60580:6427:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,IANHJHKTAMRXLM-LMMKCTJWSA-N
rxn:3:60582:6427:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,IANHJHKTAMRXLM-FAFZWHIHSA-N
rxn:3:49821:2503:117153,CSc1cn(CC2C(c3ccc(C(=O)N[C@H]4CCc5ccc(C)cc54)s3)C2(F)F)nn1,CKRJSUPWYALRIF-NGEICVOHSA-N
rxn:3:61930:6427:102705,CO[C@@H](C)[C@H](C)NC(=O)[C@@H](CCSC)n1cc(-c2ccc(-c3ccsc3)s2)nn1,UCANGGYHXWUESX-GRDNDAEWSA-N
rxn:3:60582:6427:130307,C=CC[C@H](C(=O)NC(COC)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,FMSSXINZGRANRV-QRWMCTBCSA-N
rxn:3:60580:39372:105047,C=CC[C@@H](C(=O)NC1(C2CC2C)CC1)n1cc(-c2cc(C)c(C)s2)nn1,AICGDYCVQGOHJF-PGEKIEPBSA-N
rxn:3:59820:2521:113646,CCONC(=O)c1cc(-n2cc(CCSCC)nn2)cc(C(F)(F)F)c1,DCRZWJWVYQALLG-UHFFFAOYSA-N
rxn:3:60582:6427:140905,C=CC[C@H](C(=O)NC1CCOC1CC)n1cc(-c2ccc(-c3ccsc3)s2)nn1,MMRLFLHMQBIWCA-IIIMJFFVSA-N
rxn:3:60582:6435:74932,C=CC[C@H](C(=O)NC1CC1(C)CC)n1cc(-c2cc(-c3cccs3)cs2)nn1,LKGQAJJNTAHJSO-YLZJTPGZSA-N
rxn:3:60580:6427:66069,C=CC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BTHSTKTYOWRBKE-DIMJTDRSSA-N
rxn:3:60582:6427:106620,C=CC[C@H](C(=O)NCC1(OCC)CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XPGOZRUHRWNORV-QGZVFWFLSA-N
rxn:3:61930:6427:77080,CSCC[C@H](C(=O)N[C@H]1CCCOCC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,GBQMNHZBSLFLES-FUHWJXTLSA-N
rxn:3:60580:6427:139133,C=CC[C@@H](C(=O)NC1COC1(C)CC)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XFDKYYHTHPHLQP-YQHFOJDRSA-N
rxn:3:60582:6427:131366,C=CC[C@H](C(=O)NC1COCCC1C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,YURUNHWPBIIYKD-IUPXNIOVSA-N
rxn:3:61918:35065:141886,CCOC1(CNC(=O)[C@H](CCSC)n2cc(-c3cccs3)nn2)CCSC1,PFACXHBQTYHTEK-BUSXIPJBSA-N
rxn:3:60582:6427:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,DJRZRTOFUYRBQY-GOSISDBHSA-N
rxn:3:49821:2503:74746,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)Sc4ccccc4)s3)C2(F)F)nn1,NBGCLTIYVFRZLA-UHFFFAOYSA-N
rxn:3:60582:39372:105047,C=CC[C@H](C(=O)NC1(C2CC2C)CC1)n1cc(-c2cc(C)c(C)s2)nn1,AICGDYCVQGOHJF-PUJMQQBBSA-N
rxn:3:60580:39372:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cc(C)c(C)s2)nn1,PDXGDLPIPUDCRK-ZBFHGGJFSA-N
rxn:3:62479:6422:112090,CC(C)C(C(=O)NC1(C2CCC2)COC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,CQRXNURPKNWXBC-UHFFFAOYSA-N
rxn:3:60580:6427:74932,C=CC[C@@H](C(=O)NC1CC1(C)CC)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XLOITIPQTHUXDW-YQHFOJDRSA-N
rxn:3:60580:6427:122949,C=CC[C@@H](C(=O)NC1CCC1(C)C)n1cc(-c2ccc(-c3ccsc3)s2)nn1,PJBWEMKSIUIRRG-UCFFOFKASA-N
rxn:3:59446:6424:77976,O=C(Nc1ccco1)[C@H]1C[C@@H](n2cc(-c3ccc(-c4nccs4)s3)nn2)C1,GKEGAKQOYGAIJH-TXEJJXNPSA-N
rxn:3:60582:6438:131366,C=CC[C@H](C(=O)NC1COCCC1C)n1cc(-c2cc(-c3ccsc3)cs2)nn1,RRHIFNGYIYVAIB-DNOPENIRSA-N
rxn:3:60582:6427:98273,C=CC[C@H](C(=O)NC1CCC1(C)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,FCTAZXBJAUARLU-FBHNJWQJSA-N
rxn:3:60580:6427:87229,C=CC[C@@H](C(=O)NC1CCC12CCC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,DVLSJKJSFUPGGM-DIMJTDRSSA-N
rxn:3:61918:6427:125241,CCO[C@@]1(C)C[C@H]1NC(=O)[C@H](CCSC)n1cc(-c2ccc(-c3ccsc3)s2)nn1,OJSHFKLOACHAND-SCWSEQNSSA-N
rxn:3:49485:6424:77976,O=C(Nc1ccco1)C1CC(n2cc(-c3ccc(-c4nccs4)s3)nn2)C1,GKEGAKQOYGAIJH-UHFFFAOYSA-N
rxn:3:42129:2659:91220,CC(C)(F)C(C)(C)c1cn(CC#Cc2ccc(C(=O)Nc3ccoc3)s2)nn1,VAHFMZTZKSZYIE-UHFFFAOYSA-N
rxn:3:60580:39372:106201,C=CC[C@@H](C(=O)NC(C)C1(C)CC1)n1cc(-c2cc(C)c(C)s2)nn1,PDXGDLPIPUDCRK-WMCAAGNKSA-N
rxn:3:60580:6427:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BJICAKJMLGDUQN-RYHLMMNBSA-N
rxn:2:166916:155096,CCc1nc(C)c(-c2ccc(C(C)Nc3c(N=O)c(=O)[nH]c4ncnn34)s2)s1,APGWDCZRCLAHPO-UHFFFAOYSA-N
rxn:2:116083:156947,Cc1ccnc2nc(NC(C)c3sc4[nH]c(=S)[nH]c(=O)c4c3C)sc12,PNXKXLZJYPUVLK-UHFFFAOYSA-N
rxn:2:73951:156781,CC(Nc1cn[nH]c(=O)c1)c1sccc1-c1c[nH]c2cnccc12,QKFPMQCFCQOLRY-UHFFFAOYSA-N
rxn:2:137210:112725,O=c1[nH]nc(NC2CCCc3ssc(=S)c32)c2cn[nH]c12,YVKSRAGUUQVTNZ-UHFFFAOYSA-N
rxn:2:73951:170499,Cc1cc(-c2ccsc2)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,KVXBDPILNBSLQW-UHFFFAOYSA-N
rxn:2:76500:149170,CC(Nc1csc2c1CSC2)c1ccc(-c2ccc(=O)[nH]n2)s1,LHJBDPCKZMZUMI-UHFFFAOYSA-N
rxn:2:169659:68807,Cc1ccsc1-c1ccc(C(C)Nc2nc(=O)c3[nH]c(=S)[nH]c3[nH]2)s1,LUPXXXOYBXOLRD-UHFFFAOYSA-N
rxn:2:112676:173113,CC(Nc1nnn(C(C)C)c1C1CC1)c1sccc1-c1nc(C(C)(C)C)cs1,FQLRPTFYSMKRMA-UHFFFAOYSA-N
rxn:2:92749:115754,CSCC(Nc1nnn[nH]1)c1ccc2c(c1)CCCS2,UXRAZRWWRWNVOY-UHFFFAOYSA-N
rxn:2:73951:112725,O=c1cc(NC2CCCc3ssc(=S)c32)cn[nH]1,ORFOAPBIZQFWNY-UHFFFAOYSA-N
rxn:2:73951:173207,Cc1sc(-c2ccccc2)cc1-c1csc(C(C)Nc2cn[nH]c(=O)c2)c1,NMCPLNOLFCPZPK-UHFFFAOYSA-N
rxn:2:109127:86618,CC(N[C@H](C)Cc1nnn[nH]1)SCCCCc1cccc2c1CCC2=O,MTLMJIRBRVEFFK-KWCCSABGSA-N
rxn:2:86432:156947,Cc1csc(Cn2nc(NC(C)c3sc4[nH]c(=S)[nH]c(=O)c4c3C)cc2C)n1,DHPWVUPGJZEXSL-UHFFFAOYSA-N
rxn:2:73951:171011,Cc1ccc(C)c(-c2ccsc2C(C)Nc2cn[nH]c(=O)c2)c1,PWBQRGRVZNLTEB-UHFFFAOYSA-N
rxn:2:109375:170892,CC(Nc1c(N=O)[nH]c(=O)[nH]c1=O)c1ccc(-c2cc3sccc3s2)s1,LXKDQSUOPHNTMG-UHFFFAOYSA-N
rxn:2:73951:171126,Cc1c(C(C)Nc2cn[nH]c(=O)c2)sc2ccc(C(C)C)cc12,INBPXJKDASODCO-UHFFFAOYSA-N
rxn:2:73951:172752,Cc1cc(-c2cccs2)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,MJMSDYKCGXUHFQ-UHFFFAOYSA-N
rxn:2:127075:173113,CCCc1c(NC(C)c2sccc2-c2nc(C(C)(C)C)cs2)nnn1CC,ITKCGTWMDFYOCR-UHFFFAOYSA-N
rxn:2:73951:169012,Cc1cc(-c2cc3sccc3s2)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,WIUIRGISZCKMHP-UHFFFAOYSA-N
rxn:2:73951:110238,Cc1csc(-c2ccsc2C(C)Nc2cn[nH]c(=O)c2)c1,YVPKXFYITCWRRU-UHFFFAOYSA-N
rxn:2:166916:155572,O=Nc1c(NC2CCc3cc(-c4nccs4)ccc32)n2ncnc2[nH]c1=O,IZKJLKRUXKYXKB-UHFFFAOYSA-N
rxn:2:73951:143224,CC(Nc1cn[nH]c(=O)c1)c1sccc1-c1c[nH]c2ccncc12,QNVUUIGZMJIIJN-UHFFFAOYSA-N
rxn:2:73951:171389,CC(Nc1cn[nH]c(=O)c1)c1sccc1-c1ccc2ccsc2c1,LXEUXMSCZRZVQK-UHFFFAOYSA-N
rxn:2:121716:149170,CC(Nc1snc2sccc12)c1ccc(-c2ccc(=O)[nH]n2)s1,KAIIMSAVVWLNRN-UHFFFAOYSA-N
rxn:2:122689:155326,Cc1nc(NC(C)c2ncc(-c3cc4sccc4s3)cn2)c(N=O)c(=O)[nH]1,WVHDYKVWLGNFRQ-UHFFFAOYSA-N
rxn:2:73951:170892,CC(Nc1cn[nH]c(=O)c1)c1ccc(-c2cc3sccc3s2)s1,UPKAVTYCALQARQ-UHFFFAOYSA-N
rxn:2:76515:142398,CC(=O)c1ccc(C)c(C2CC2CCSC(C)NC(C)(c2nnn[nH]2)C2CC2)c1,CBDYNXHBMWVTBR-UHFFFAOYSA-N
rxn:2:78564:151436,CCn1ncc(C)c1-c1cccc2c1C(NC1(C)C3CCC(C3)C1C)CC2,DWBRGTGXUGPPIV-UHFFFAOYSA-N
rxn:2:125845:112725,O=c1[nH]nc(NC2CCCc3ssc(=S)c32)[nH]c1=O,HSKVKBZIVIGRNK-UHFFFAOYSA-N
rxn:2:73951:135854,Cc1csc2sc(C(C)Nc3cn[nH]c(=O)c3)c(C)c12,NKWBYSAFJZVKCY-UHFFFAOYSA-N
rxn:2:125845:133432,COc1csc(-c2csc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2)c1,RXPDYASMQKUDQC-UHFFFAOYSA-N
rxn:2:75281:149170,CC(Nc1cscc1C1CC1)c1ccc(-c2ccc(=O)[nH]n2)s1,VXFHDQDEVPXHOZ-UHFFFAOYSA-N
rxn:2:81212:115754,CSCC(Nc1nnn[n-]1)c1ccc2c(c1)CCCS2,OOEZFJBDWOMMDD-UHFFFAOYSA-N
rxn:2:120309:148707,Cc1nc(COc2ccc(C(C)Nc3csc(-c4nncn4C4CC4)n3)cc2)cs1,GVCZEFMNVICBRP-UHFFFAOYSA-N
rxn:2:73951:172841,CC(Nc1cn[nH]c(=O)c1)c1cc(-c2ccc3sccc3c2)cs1,NYQOIOOAEQNCFC-UHFFFAOYSA-N
rxn:2:73951:148873,CC(Nc1cn[nH]c(=O)c1)c1sccc1-c1cnc2cc[nH]c2c1,ZKOQLRMOCGDJNS-UHFFFAOYSA-N
rxn:2:73951:170239,Cc1ccc2sc(-c3cc(C(C)Nc4cn[nH]c(=O)c4)ccc3C)cc2c1,QPAQXPXACTZCHG-UHFFFAOYSA-N
rxn:2:109375:141213,Cc1ccsc1-c1ncc(C(C)Nc2c(N=O)[nH]c(=O)[nH]c2=O)s1,YUVGDGAKSZVQFP-UHFFFAOYSA-N
rxn:2:125845:122855,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cccs2)s1,IEEHALAFGXZIPD-UHFFFAOYSA-N
rxn:2:125845:68807,Cc1ccsc1-c1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)s1,ITUMGDPWAKCGKF-UHFFFAOYSA-N
rxn:2:94889:172618,CSc1nc(NC(C)c2cc(-c3cc4sccc4s3)cs2)cc(=O)[nH]1,VDPMDAYAAXGEIP-UHFFFAOYSA-N
rxn:2:73951:171597,Cc1cc(-c2csc(C(C)Nc3cn[nH]c(=O)c3)c2)c(C)s1,MMZSZKAKAQONEW-UHFFFAOYSA-N
rxn:4:188596:223386,CCOc1c(-c2cc(/C=N/O)ccc2Cl)cc(Cl)cc1[N+](=O)[O-],SNLVUXIOROXWGC-QGMBQPNBSA-N
rxn:4:208129:224779,NS(=O)(=O)c1nc(-c2ccc(-c3ccccc3C(F)(F)F)s2)cs1,ZBIXIKZVWQGHSJ-UHFFFAOYSA-N
rxn:4:222088:228384,O=C1C2N=NN(Cc3nc(-c4cccc(-c5ccc(-c6nccs6)s5)c4)no3)C2C(=O)N1c1ccc(F)cc1,RKQXIRVZAOTUQM-UHFFFAOYSA-N
rxn:4:191769:228815,COc1c(-c2ccc(SC)cc2Cl)cc(Cl)cc1[N+](=O)[O-],DPSGBUXGWJNRLL-UHFFFAOYSA-N
rxn:4:188159:228951,O=[N+]([O-])c1cc(F)cc(-c2ccc(Cl)c(F)c2F)c1OC(F)F,QRWYULCAFYLLCV-UHFFFAOYSA-N
rxn:4:211658:228386,Fc1cc2[nH]ncc2c(-c2cc(-c3nccs3)cs2)c1Cl,NBIOXLLGBDRDMP-UHFFFAOYSA-N
rxn:4:210264:225283,CCC(C)c1cc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3c2)cnc1C(F)(F)F,WHRIGDHQPFSVJA-UHFFFAOYSA-N
rxn:4:188596:228938,CCOc1c(-c2c(C)cnc(Cl)c2F)cc(Cl)cc1[N+](=O)[O-],OUKSQPOBYGKNPR-UHFFFAOYSA-N
rxn:4:218243:227101,Cc1cc(-c2cc(C)c(C3CC3)cc2Cl)c2[nH]nnc2c1,QIJZUDOHUVDJFB-UHFFFAOYSA-N
rxn:4:218079:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(Cl)n2ncnc12,WLMPQPNDASPWIO-UHFFFAOYSA-N
rxn:4:191769:228430,COc1c(-c2c(F)cc(SC)cc2F)cc(Cl)cc1[N+](=O)[O-],YJEGVGMDNSXVJB-UHFFFAOYSA-N
rxn:4:188408:228216,CC(C#N)Oc1ccc(-c2cncc(C3CC3)c2Cl)cc1Cl,ZJISZQZRHMBOJJ-UHFFFAOYSA-N
rxn:4:208129:228240,NS(=O)(=O)c1nc(-c2ccc(-c3cccs3)s2)cs1,JQOGJXLKDRLATL-UHFFFAOYSA-N
rxn:4:218160:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(F)ccc2[nH]nnc12,RYBHYMRWCSLYAV-UHFFFAOYSA-N
rxn:4:208073:228384,N#Cc1ccc(F)nc1-c1ccc(-c2nccs2)s1,LUWJRRXSSIQRKX-UHFFFAOYSA-N
rxn:4:218057:225311,FC(F)(F)c1cc(-c2cc(Cl)cc3n[nH]nc23)c(Cl)cc1C1CC1,GVZVWLRZIFTWQL-UHFFFAOYSA-N
rxn:4:217220:225310,O=[N+]([O-])c1c(-c2cc(C(F)(F)F)c(Cl)cc2C2CC2)ccc2nsnc12,LCWIWLVOOBYOPF-UHFFFAOYSA-N
rxn:4:191769:228791,COc1c(-c2ccc(SC)cc2F)cc(Cl)cc1[N+](=O)[O-],IJGLNXXEGDXSRX-UHFFFAOYSA-N
rxn:4:218243:227111,Cc1cc(-c2c(C)cc(C3CC3)cc2Cl)c2[nH]nnc2c1,PKEDCMJIKZMZHP-UHFFFAOYSA-N
rxn:4:218184:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(F)c(F)cc2nn[nH]c12,ASVAEUMXYRCIGR-UHFFFAOYSA-N
rxn:4:220564:228740,N#Cc1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(F)c1,VYTGTLCQFMMSMY-UHFFFAOYSA-N
rxn:4:217302:228386,N#Cc1n[nH]c2cc(F)cc(-c3cc(-c4nccs4)cs3)c12,PVBDRWOVYJYGSG-UHFFFAOYSA-N
rxn:4:207990:229253,O=[N+]([O-])c1csnc1-c1ccc(F)nc1,HFIRGTURZOKYDX-UHFFFAOYSA-N
rxn:4:217367:229322,O=[N+]([O-])c1cc(F)cc2[nH]nc(-c3sccc3Cl)c12,MBXURUZYDZUBJZ-UHFFFAOYSA-N
rxn:4:176563:227747,CCC(=O)Oc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1Cl,CTRTZFCMLZLRJE-UHFFFAOYSA-N
rxn:4:188596:228907,CCOc1c(-c2ccnc(OC)c2Cl)cc(Cl)cc1[N+](=O)[O-],HWWFQCAZMCXFPE-UHFFFAOYSA-N
rxn:4:211327:225311,FC(F)(F)c1cc(-c2cc(Cl)cc3nsnc23)c(Cl)cc1C1CC1,FRDMRUOYGVDMQW-UHFFFAOYSA-N
rxn:4:217357:227981,O=[N+]([O-])c1cc(-c2ccc(C3CC3)cc2Cl)cc2[nH]nc(Cl)c12,JBAIUBYBOFZPSY-UHFFFAOYSA-N
rxn:4:188159:228952,O=[N+]([O-])c1cc(F)cc(-c2ccc(F)c(Cl)c2F)c1OC(F)F,GMNZSUOIPLTOBE-UHFFFAOYSA-N
rxn:4:217357:228014,O=[N+]([O-])c1cc(-c2cccc(C3CC3)c2Cl)cc2[nH]nc(Cl)c12,OUVVRNWUNKTMEU-UHFFFAOYSA-N
rxn:4:215391:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cnc(S(N)(=O)=O)c([N+](=O)[O-])c1,LWOORLZRBMOZSL-UHFFFAOYSA-N
rxn:4:211658:228384,Fc1cc2[nH]ncc2c(-c2ccc(-c3nccs3)s2)c1Cl,GKKVHVRELLPNPO-UHFFFAOYSA-N
rxn:4:218132:226336,N#Cc1cc(-c2c(Cl)ccc3nn[nH]c23)c(Cl)cc1C1CC1,CWEJMIHTAULNIL-UHFFFAOYSA-N
rxn:4:217357:228643,Cc1ccc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(C)c1Cl,ORIBXPJXBZYNON-UHFFFAOYSA-N
rxn:4:220564:228725,N#Cc1cc(F)cc(-c2n[nH]c([N+](=O)[O-])n2)c1,NMTIVDMDVDPYMN-UHFFFAOYSA-N
rxn:4:215391:225815,NS(=O)(=O)c1ncc(-c2ccc(C3CC3)cc2C(F)(F)F)cc1[N+](=O)[O-],LUSNOEAURHVXMF-UHFFFAOYSA-N
rxn:4:215391:226154,COc1cc(C(C)(C)C)ccc1-c1cnc(S(N)(=O)=O)c([N+](=O)[O-])c1,LOVOCJGUPLKWJQ-UHFFFAOYSA-N
rxn:4:188596:223385,CCOc1c(-c2cc(C=NO)ccc2Cl)cc(Cl)cc1[N+](=O)[O-],SNLVUXIOROXWGC-UHFFFAOYSA-N
rxn:4:218243:227112,Cc1cc(-c2cc(Cl)c(C3CC3)cc2C)c2[nH]nnc2c1,BGTUJTRHEICWDB-UHFFFAOYSA-N
rxn:2:79588:91066,O=c1nc(NC2COc3ccsc32)nc2[nH]snc1-2,KJORHAYZXFSWLW-UHFFFAOYSA-N
rxn:2:125845:172751,Cc1cc(-c2ccc(-c3cccs3)s2)ccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,FCIUEFNLTDXILA-UHFFFAOYSA-N
rxn:2:81212:134879,CC1(C)Cc2ssc(=S)c2C(Nc2nnn[n-]2)C1,AVVPTGIOTZNQRK-UHFFFAOYSA-N
rxn:2:74921:172618,COc1nc(NC(C)c2cc(-c3cc4sccc4s3)cs2)cc(=O)[nH]1,DPFNZOUTDXKBTJ-UHFFFAOYSA-N
rxn:2:73951:68807,Cc1ccsc1-c1ccc(C(C)Nc2cn[nH]c(=O)c2)s1,HOPHUWUTWGXMPV-UHFFFAOYSA-N
rxn:2:73951:170123,CCSc1ccc(-c2ccsc2C(C)Nc2cn[nH]c(=O)c2)cc1,HPXPGHWJEQLTOM-UHFFFAOYSA-N
rxn:2:169659:141213,Cc1ccsc1-c1ncc(C(C)Nc2nc(=O)c3[nH]c(=S)[nH]c3[nH]2)s1,OUTDJDYORFUCGG-UHFFFAOYSA-N
rxn:2:92749:112725,S=c1ssc2c1C(Nc1nnn[nH]1)CCC2,MBMBXQAMUUXBJA-UHFFFAOYSA-N
rxn:2:92749:134879,CC1(C)Cc2ssc(=S)c2C(Nc2nnn[nH]2)C1,BWKMMXHWUMMFMJ-UHFFFAOYSA-N
rxn:2:138879:172618,Cc1nc2c(NC(C)c3cc(-c4cc5sccc5s4)cs3)n[nH]c(=O)n2n1,PFNSTBWDZAVSIO-UHFFFAOYSA-N
rxn:2:139209:94410,CC(Nc1n[nH]c(=O)[nH]1)c1cnc(-c2ccsc2)s1,HTFMKRUYGNODNZ-UHFFFAOYSA-N
rxn:2:139991:133406,CCCC(NC1CCCc2cc(SC)ccc21)c1nnn[nH]1,YXPOGEHJKCOTBV-UHFFFAOYSA-N
rxn:2:73951:172751,Cc1cc(-c2ccc(-c3cccs3)s2)ccc1C(C)Nc1cn[nH]c(=O)c1,GZVMSNXHVJBZAO-UHFFFAOYSA-N
rxn:2:73951:172796,Cc1nc(-c2cccc(C(C)C)c2)sc1C(C)Nc1cn[nH]c(=O)c1,IJUQDIUKWWZZHG-UHFFFAOYSA-N
rxn:2:166916:169326,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1ccc(-c2cc3c(s2)CCCC3)s1,BRZZWIFAYXDOCP-UHFFFAOYSA-N
rxn:2:100702:134879,Cc1nnc(NC2CC(C)(C)Cc3ssc(=S)c32)nn1,LQRXUNVVLCRCCD-UHFFFAOYSA-N
rxn:2:96991:78335,CSc1c(NC2CCc3ncoc32)c(=O)c1=O,RNSHPKVPDWUYQB-UHFFFAOYSA-N
rxn:2:120600:173113,CC(Nc1cnn(C2CCSC2)c1C1CC1)c1sccc1-c1nc(C(C)(C)C)cs1,CADGMYTXMGSETL-UHFFFAOYSA-N
rxn:2:73951:170722,CC(Nc1cn[nH]c(=O)c1)c1ccc(-c2nc(C(C)(C)C)cs2)s1,MIYXTOHFZQAKQP-UHFFFAOYSA-N
rxn:2:76939:134879,CC1(C)Cc2ssc(=S)c2C(Nc2nnns2)C1,MMMQUHJVFMUPEO-UHFFFAOYSA-N
rxn:2:67031:134879,Cc1cnc(NC2CC(C)(C)Cc3ssc(=S)c32)nn1,GCKZVIYKBMSUJT-UHFFFAOYSA-N
rxn:2:67047:156947,Cc1c(C(C)Nc2c3sscc-3[nH]c2=O)sc2[nH]c(=S)[nH]c(=O)c12,RXTXLGVEWNNJOQ-UHFFFAOYSA-N
rxn:2:124445:172618,CCCCSc1nc(NC(C)c2cc(-c3cc4sccc4s3)cs2)cc(=O)[nH]1,VFBRLJFDWWZWFD-UHFFFAOYSA-N
rxn:2:139209:172752,Cc1cc(-c2cccs2)cc(C)c1C(C)Nc1n[nH]c(=O)[nH]1,GYKGTTIKXXHBBB-UHFFFAOYSA-N
rxn:2:73951:78077,CCC(Nc1cn[nH]c(=O)c1)c1ccc(-c2cscc2C)s1,YBAFLIHAFFGHSB-UHFFFAOYSA-N
rxn:2:141256:134879,Cc1cnc(NC2CC(C)(C)Cc3ssc(=S)c32)[nH]1,BLDUXIGBHJYDHD-UHFFFAOYSA-N
rxn:2:129766:133406,CCCc1nnnn1CCNC1CCCc2cc(SC)ccc21,GRIOMZIHTFZTAO-UHFFFAOYSA-N
rxn:2:137681:112725,O=c1c(NC2CCCc3ssc(=S)c32)n[nH]c2c1CCCCC2,DKJKGUNDJGDFGX-UHFFFAOYSA-N
rxn:2:138562:112725,O=c1ccc(-c2cc(NC3CCCc4ssc(=S)c43)n[nH]2)n[nH]1,FZCOGYPEUIYKIO-UHFFFAOYSA-N
rxn:2:73951:127220,Cc1ccc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)cs2)s1,VXLJQNHFPCWFBO-UHFFFAOYSA-N
rxn:2:82793:155326,CC(Nc1cc(-c2ccco2)n[nH]c1=O)c1ncc(-c2cc3sccc3s2)cn1,ZXWANUBIEOHWDP-UHFFFAOYSA-N
rxn:2:73951:134261,CSc1ccc(-c2csc(C(C)Nc3cn[nH]c(=O)c3)c2)cc1,JKWMXLLELXVLAP-UHFFFAOYSA-N
rxn:2:110360:112725,O=c1[nH][nH]c(=O)n1NC1CCCc2ssc(=S)c21,OHYPMXVZRBJPSC-UHFFFAOYSA-N
rxn:2:125845:110041,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2ccsc2)c1,CAGZHOCYMYHONU-UHFFFAOYSA-N
rxn:2:113457:134879,Cc1cnnc(NC2CC(C)(C)Cc3ssc(=S)c32)n1,RCFCMDFPNHQTGS-UHFFFAOYSA-N
rxn:2:93644:134879,CC1(C)Cc2ssc(=S)c2C(Nc2cn[nH]n2)C1,RYWRTPQDDUTRFA-UHFFFAOYSA-N
rxn:2:141847:134879,CC1(C)Cc2ssc(=S)c2C(Nn2cnnn2)C1,HWTBSVLYKFOXLJ-UHFFFAOYSA-N
rxn:2:169659:94543,Cc1cnc(-c2ccc(C(C)Nc3nc(=O)c4[nH]c(=S)[nH]c4[nH]3)s2)s1,FKXZEHNICDCFBN-UHFFFAOYSA-N
rxn:2:125845:173132,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1sccc1-c1ccc(C2CC2)cc1,BUNRQXILMQACGV-UHFFFAOYSA-N
rxn:2:125845:109025,Cc1csc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)cs2)c1,CHSBGBHCNNMZCT-UHFFFAOYSA-N
rxn:2:100318:172618,CC(Nc1cn[nH]c(=O)n1)c1cc(-c2cc3sccc3s2)cs1,ZDUFDCZKQWWBNZ-UHFFFAOYSA-N
rxn:2:73951:170070,Cc1cscc1-c1ccc2scc(C(C)Nc3cn[nH]c(=O)c3)c2c1,MMWSKAYAVCFKPG-UHFFFAOYSA-N
rxn:2:92749:172733,Cc1cscc1-c1cc(C)c(C(C)Nc2nnn[nH]2)c(C)c1,QBIOBFGZOIYETM-UHFFFAOYSA-N
rxn:3:60582:6427:133696,C=CC[C@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,IANHJHKTAMRXLM-ZHALLVOQSA-N
rxn:3:61930:6422:107667,COC[C@H]1CC[C@H]1NC(=O)[C@@H](CCSC)n1cc(-c2ccc(-c3cccs3)s2)nn1,KRQBHFSEHRTNOD-BFYDXBDKSA-N
rxn:3:49156:6422:71989,COCC(C(=O)NC1CCC1C1CCC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,FBMBXEMGDRPGJK-UHFFFAOYSA-N
rxn:3:60580:6435:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,ZTYSWIKSWDJQMF-RYHLMMNBSA-N
rxn:3:60582:6427:99519,C=CC[C@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,ORXCKIQJPRDBOQ-JFUPDXTOSA-N
rxn:3:49156:6422:136556,COCC(C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,PVKQSZRKSSZCNG-UHFFFAOYSA-N
rxn:3:49821:2503:125800,CSc1cn(CC2C(c3ccc(C(=O)NC4CSc5cc(C)c(C)cc54)s3)C2(F)F)nn1,RLGHJLDCFMJNHA-UHFFFAOYSA-N
rxn:3:61930:6427:81386,CSCC[C@H](C(=O)NC1CCCOCC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,GBQMNHZBSLFLES-UHUGOGIASA-N
rxn:3:60580:6422:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,ZRWIVLGOYLXRBR-LYGRKUJNSA-N
rxn:3:49156:6422:102960,COCC(C(=O)NCC1(C)CCCC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,NPFMWDVMJJWQNE-UHFFFAOYSA-N
rxn:3:60582:6422:133752,C=CC[C@H](C(=O)N[C@H](COC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,AFVNVORCYYXINF-IAGOWNOFSA-N
rxn:3:49821:2503:110700,CSc1cn(CC2C(c3ccc(C(=O)NCc4ccc(C)cc4SC)s3)C2(F)F)nn1,CJSRWDDBPZOFEK-UHFFFAOYSA-N
rxn:3:60582:6422:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,ZRWIVLGOYLXRBR-MIJUQJRQSA-N
rxn:3:55586:7654:142033,CONC(=O)c1cc(C)c(C2CC2Cn2cc(-c3ncnc4ccsc34)nn2)s1,RAJQRHFGIMJRGI-UHFFFAOYSA-N
rxn:3:49156:6422:106188,COCC(C(=O)NCC1(C2CCC2)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,MRKZSBFGVQCAHG-UHFFFAOYSA-N
rxn:3:61918:6424:74511,COC(C)[C@@H](C)NC(=O)[C@H](CCSC)n1cc(-c2ccc(-c3nccs3)s2)nn1,MWSZTNVALZDPGK-JHIQODARSA-N
rxn:3:49156:6422:85539,CCC1(C(C)NC(=O)C(COC)n2cc(-c3ccc(-c4cccs4)s3)nn2)CC1,KNLFXFHEHKIQGD-UHFFFAOYSA-N
rxn:3:49156:6422:111623,COCC(C(=O)NC1CCCCC12CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,YHAMJGLCAFDEBG-UHFFFAOYSA-N
rxn:3:61930:6422:94899,COC[C@@H]1CC[C@H]1NC(=O)[C@@H](CCSC)n1cc(-c2ccc(-c3cccs3)s2)nn1,KRQBHFSEHRTNOD-ZMSDIMECSA-N
rxn:3:49156:6422:124880,COCC(C(=O)NC1(C2CCCC2)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,OXUXGNMBVXXSLN-UHFFFAOYSA-N
rxn:3:49156:6422:79293,COCC(C(=O)N[C@@H](C)CC(C)C)n1cc(-c2ccc(-c3cccs3)s2)nn1,PCUZMHBVKHRPCG-LBAUFKAWSA-N
rxn:3:61930:6424:113610,CO[C@@H](C)[C@@H](C)NC(=O)[C@@H](CCSC)n1cc(-c2ccc(-c3nccs3)s2)nn1,MWSZTNVALZDPGK-VNHYZAJKSA-N
rxn:3:49156:6422:112659,COCC(C(=O)NC1CCC1C(C)C)n1cc(-c2ccc(-c3cccs3)s2)nn1,FSPNJTJVSMHSIE-UHFFFAOYSA-N
rxn:3:49821:2503:91922,CSc1cn(CC2C(c3ccc(C(=O)N[C@@H]4CCc5ccc(C)cc54)s3)C2(F)F)nn1,CKRJSUPWYALRIF-LFDOHDQPSA-N
rxn:3:60580:6427:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,ORXCKIQJPRDBOQ-PVARCSIZSA-N
rxn:3:61930:6422:133847,CSCC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,CYHITMKADHWEBM-MIJUQJRQSA-N
rxn:3:43458:6422:133847,CCOCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,UWVVCPMXJUYKSR-UHFFFAOYSA-N
rxn:3:49156:6422:118868,COCC(C(=O)NC1C2CCCCCC21)n1cc(-c2ccc(-c3cccs3)s2)nn1,VAVBLTCBPITZMS-UHFFFAOYSA-N
rxn:3:49156:6422:98273,COCC(C(=O)NC1CCC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,OIEQNZHXLUOLQM-UHFFFAOYSA-N
rxn:3:49156:6427:108246,COCC(C(=O)N[C@H](C)[C@H]1CCOC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,YHZKCADSBXEYNK-LICQEQMYSA-N
rxn:3:49156:6422:69450,COCC(C(=O)NC1CC1(C)C1(C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,GQNDRBXSKUDDOA-UHFFFAOYSA-N
rxn:3:49156:6422:123751,COCC(C(=O)NC1CCC2CC2CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,RYCREBQRARJRIM-UHFFFAOYSA-N
rxn:3:49156:6422:81149,COCC(C(=O)NCC12CCCC1CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,REWUMBBEZBESBN-UHFFFAOYSA-N
rxn:3:61918:6422:117406,COC(C)(C)CNC(=O)[C@H](CCSC)n1cc(-c2ccc(-c3cccs3)s2)nn1,RGOLNKKSSWXPMP-HNNXBMFYSA-N
rxn:3:49156:6424:77976,COCC(C(=O)Nc1ccco1)n1cc(-c2ccc(-c3nccs3)s2)nn1,VMTYSNAWKISMMV-UHFFFAOYSA-N
rxn:3:61918:1067:127434,CCc1ccc(-c2cn([C@@H](CCSC)C(=O)NCC3(OC)COC3)nn2)s1,MNPYKICYFAIFBA-HNNXBMFYSA-N
rxn:3:49156:6422:129998,COCC(C(=O)NC1CCCC1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,DDQKMWHUOVCHMX-UHFFFAOYSA-N
rxn:3:49156:6427:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,QOTCLOFIDVVFBF-UHFFFAOYSA-N
rxn:4:211341:225821,FC(F)(F)c1cc(-c2c(Cl)ccc3nsnc23)ccc1C1CC1,ZJRATFKLTVBNOW-UHFFFAOYSA-N
rxn:4:188408:226340,CC(C#N)Oc1ccc(-c2cc(C#N)cc(C3CC3)c2Cl)cc1Cl,CTXCZYVQKHJUGF-UHFFFAOYSA-N
rxn:4:191769:228805,COc1c(-c2cccc(SC)c2F)cc(Cl)cc1[N+](=O)[O-],SMFQUDGXUWYAEX-UHFFFAOYSA-N
rxn:4:207986:227804,N#Cc1nc(-c2cc([N+](=O)[O-])sc2[N+](=O)[O-])sc1Cl,XAPXISGTEZCEKQ-UHFFFAOYSA-N
rxn:4:211341:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(Cl)ccc2nsnc12,GVYICWQALDRVDM-UHFFFAOYSA-N
rxn:4:188596:228898,CCOc1c(-c2ccc(OC)nc2Cl)cc(Cl)cc1[N+](=O)[O-],FNBYUXIJXQZFJX-UHFFFAOYSA-N
rxn:4:188069:227031,N#CCOc1ccc(-c2ccc(C3CC3)cc2C#N)cc1Cl,IYOPSZQYIZETQQ-UHFFFAOYSA-N
rxn:4:208024:228384,Cc1nsc(-c2ccc(-c3nccs3)s2)c1C#N,GCOQEAPXSCMPHO-UHFFFAOYSA-N
rxn:4:218132:227819,CCc1cc(CC)cc(-c2c(Cl)ccc3nn[nH]c23)c1,PVVSOSDYGDMVLP-UHFFFAOYSA-N
rxn:4:220564:228465,COC(=O)c1sc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,GENNXIAMCKLXPZ-UHFFFAOYSA-N
rxn:4:188596:228937,CCOc1c(-c2c(F)cnc(Cl)c2C)cc(Cl)cc1[N+](=O)[O-],NFVLQPQXIVDTCF-UHFFFAOYSA-N
rxn:4:191769:228806,COc1c(-c2cc(Cl)cc(SC)c2)cc(Cl)cc1[N+](=O)[O-],CWCDAGDVBDKTKM-UHFFFAOYSA-N
rxn:4:208129:226028,N#Cc1c(C(F)(F)F)ccc(-c2csc(S(N)(=O)=O)n2)c1F,FCMWLEXYTNWEFT-UHFFFAOYSA-N
rxn:4:216392:228386,N#Cc1nc(Cl)ncc1-c1cc(-c2nccs2)cs1,FPJDUTQCBBHDJD-UHFFFAOYSA-N
rxn:4:218184:227054,COc1cc(-c2c(F)c(F)cc3nn[nH]c23)ccc1C1CC1,ARIGLVNYVKAXJU-UHFFFAOYSA-N
rxn:4:218057:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(Cl)cc2n[nH]nc12,NHCDXNYPCCTGJR-UHFFFAOYSA-N
rxn:4:211657:228384,Fc1cc(-c2ccc(-c3nccs3)s2)c2cn[nH]c2c1Cl,KQIXYUFZNGCYMA-UHFFFAOYSA-N
rxn:4:208129:227454,NS(=O)(=O)c1nc(-c2cc3sc4ccsc4c3s2)cs1,XTAZKVAKOCUUJG-UHFFFAOYSA-N
rxn:4:176563:226893,CCC(=O)Oc1ccc(-c2cc(Cl)c(C(F)(F)F)cc2F)cc1Cl,ZIAKFRXVIYIEJI-UHFFFAOYSA-N
rxn:4:218253:225203,Cc1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2C)c2ncnn2c1,CXLXQKHPRWTRAA-UHFFFAOYSA-N
rxn:4:217357:228640,Cc1c(Cl)ccc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c1C,ZCCCWEZPNQBHTH-UHFFFAOYSA-N
rxn:4:217290:228698,CCC(=O)c1ccc(-c2cc(C#N)cc3[nH]nc(Cl)c23)s1,DZJQQMJDQKJXRA-UHFFFAOYSA-N
rxn:4:195172:226877,O=[N+]([O-])c1cc(-c2cccc(OC(F)(F)F)c2Cl)cc(F)c1Cl,PHZIMIYXVILTJB-UHFFFAOYSA-N
rxn:4:191769:228441,COc1c(-c2ccc(SC)c(F)c2Cl)cc(Cl)cc1[N+](=O)[O-],BBUWGRAGPFCZGG-UHFFFAOYSA-N
rxn:4:206706:227454,CC1CN(C(=O)c2cncc(-c3cc4sc5ccsc5c4s3)c2)CCO1,QVAFJLAMYBNOEM-UHFFFAOYSA-N
rxn:4:191769:223385,COc1c(-c2cc(C=NO)ccc2Cl)cc(Cl)cc1[N+](=O)[O-],NTZQQQJKWAOHLT-UHFFFAOYSA-N
rxn:4:176563:228216,CCC(=O)Oc1ccc(-c2cncc(C3CC3)c2Cl)cc1Cl,JKMHWBQYXYTUQD-UHFFFAOYSA-N
rxn:4:217357:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc([N+](=O)[O-])c2c(Cl)n[nH]c2c1,BTKIXGABXKNJQL-UHFFFAOYSA-N
rxn:4:193131:229050,O=C1C=CC(=NS(=O)(=O)c2ccc(-c3cc4sccc4s3)cc2)C=C1,CBYNZZVLVVBBDE-UHFFFAOYSA-N
rxn:4:191260:223282,C#Cc1cc(-c2cc(F)c(Cl)c3[nH]ncc23)cc(C#C)n1,YJCONIPHMCHWQN-UHFFFAOYSA-N
rxn:4:194964:227804,N#Cc1cc(Cl)cc(-c2cc([N+](=O)[O-])sc2[N+](=O)[O-])c1F,KFOBTJSUDFFRQX-UHFFFAOYSA-N
rxn:4:218111:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(Cl)cn2ncnc12,XRMSWRPJCJDJPP-UHFFFAOYSA-N
rxn:4:188598:223385,CCOc1c(-c2cc(C=NO)ccc2Cl)cc(F)cc1[N+](=O)[O-],VGQNVQRTYLWFGE-UHFFFAOYSA-N
rxn:4:211341:225310,FC(F)(F)c1cc(-c2c(Cl)ccc3nsnc23)c(C2CC2)cc1Cl,RANCBGBFPZXGJR-UHFFFAOYSA-N
rxn:5:180882:228623:223324,C#Cc1cc(-c2sccc2C2CCC2)ccc1-c1cc(C)c2cn[nH]c2c1,LHXGFFAIXJDPMH-UHFFFAOYSA-N
rxn:5:194058:228911:228384,COc1ccc(-c2cc3c(OS(=O)(=O)[O-])c[nH]c3cc2-c2ccc(-c3nccs3)s2)c(F)n1,ZNZQFBJVXJSUCU-UHFFFAOYSA-M
rxn:5:182658:223456:228338,O=c1ccc(-c2cc(-c3cnc(OC4CCC4)s3)c3ccsc3c2)n[nH]1,WQHXUNNXYAPNFG-UHFFFAOYSA-N
rxn:5:195464:228002:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2sccc2C2CCCC2)c1,ZBHDBMLJXIRXQN-UHFFFAOYSA-N
rxn:5:176997:223456:228384,O=c1ccc(-c2ccc(OCC3CC3)c(-c3ccc(-c4nccs4)s3)c2)n[nH]1,ADDNKCQUIXDWMT-UHFFFAOYSA-N
rxn:5:188408:223456:228384,CC(C#N)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2nccs2)s1,VGAYLYROMZYZBX-UHFFFAOYSA-N
rxn:5:198299:226818:228384,Cc1cc(-c2ccc(-c3nccs3)s2)c(-c2cnc(-c3nccs3)cc2F)c[n+]1[O-],APMFUVIXNXEWJP-UHFFFAOYSA-N
rxn:5:195464:229016:223248,Cc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(C#N)c(-c2ccsc2C2CC2)c1,YTUOHKAFEFVREH-UHFFFAOYSA-N
rxn:5:195528:223456:228384,CCc1cnc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2nccs2)s1,GSGGLUSXHJUROR-UHFFFAOYSA-N
rxn:5:195464:227936:223324,Cc1cc(-c2cccc(SC3CC3)c2)c(C#N)c(-c2cc(C)c3cn[nH]c3c2)c1,BYYATFBUDFSQFP-UHFFFAOYSA-N
rxn:5:195464:228623:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2sccc2C2CCC2)c1,SJAWCDUIOWEYBI-UHFFFAOYSA-N
rxn:5:181078:228018:223192,CNS(=O)(=O)c1cc(-c2ccc(-c3cc(F)cc(C4CC4)c3)c(SC)c2)ccc1F,OIMVBEPXAKCQFF-UHFFFAOYSA-N
rxn:5:194058:229270:228384,N#Cc1ncc(-c2cc3c(OS(=O)(=O)[O-])c[nH]c3cc2-c2ccc(-c3nccs3)s2)s1,PLSWNMCJYPVSTI-UHFFFAOYSA-M
rxn:5:192082:223456:228240,O=c1ccc(-c2cnc(OC3COC3)c(-c3ccc(-c4cccs4)s3)c2)n[nH]1,PACVTNROSUEPAX-UHFFFAOYSA-N
rxn:5:182708:228386:229270,N#Cc1ncc(-c2c(-c3cc(-c4nccs4)cs3)ccc3c2C(=O)OC3)s1,UPUVQPBZLSIZQZ-UHFFFAOYSA-N
rxn:5:197453:223456:229076,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1sc(C#N)cc1C,NNQJPWCMEHBZIG-UHFFFAOYSA-N
rxn:5:195464:229238:223324,CSc1sccc1-c1cc(C)cc(-c2cc(C)c3cn[nH]c3c2)c1C#N,ZQIUYBVMSASJNZ-UHFFFAOYSA-N
rxn:5:198680:228623:223324,Cc1cc(-c2ncc(-c3sccc3C3CCC3)c3c(C)csc23)cc2[nH]ncc12,KUGCLJSRCDOBJQ-UHFFFAOYSA-N
rxn:5:194058:229196:228384,O=S(=O)([O-])Oc1c[nH]c2cc(-c3ccc(-c4nccs4)s3)c(-c3cnc(F)cc3F)cc12,BNUQEDSPCBOBGX-UHFFFAOYSA-M
rxn:5:198670:228623:223324,Cc1cc(-c2cccc3c(-c4sccc4C4CCC4)cncc23)cc2[nH]ncc12,HCENMNRMQUJNQQ-UHFFFAOYSA-N
rxn:5:194936:223456:228562,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)CC)cs1,IQYVQUJOSUYHPK-UHFFFAOYSA-N
rxn:5:188408:223456:229050,CC(C#N)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc2sccc2s1,OMPWMODBAOXORW-UHFFFAOYSA-N
rxn:5:198543:223456:229011,O=c1ccc(-c2cc(-c3ccc(C4CC4)s3)c3[nH]ccc3c2)n[nH]1,NXDWPBQXEBITCQ-UHFFFAOYSA-N
rxn:5:195062:229316:229270,Cc1csc(-c2ccc(N=C=S)cc2-c2cnc(C#N)s2)n1,CHLXNWPFSYYSMY-UHFFFAOYSA-N
rxn:5:179535:228384:223456,CC(C)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2nccs2)s1,FPFFZHCTOCRNSV-UHFFFAOYSA-N
rxn:5:192235:227980:229031,COc1cc(-c2ccc(C3CC3)cc2F)c(-c2ccc(C)cc2F)cc1S(N)(=O)=O,OJDZCLZAGIHERG-UHFFFAOYSA-N
rxn:5:180881:228002:223324,C#Cc1c(-c2cc(C)c3cn[nH]c3c2)cccc1-c1sccc1C1CCCC1,HCBSOVBWLJBMCW-UHFFFAOYSA-N
rxn:5:194946:228002:223369,N#Cc1c(-c2cc(F)c3cn[nH]c3c2)cccc1-c1sccc1C1CCCC1,WNAJLPHPUGQOQW-UHFFFAOYSA-N
rxn:5:199062:223456:229234,CSc1ccc(-c2ccc3c(-c4ccc(=O)[nH]n4)ccnc3c2C)s1,QANDDVFPGREHHO-UHFFFAOYSA-N
rxn:5:197453:223456:229272,COc1ncc(-c2cc3cc(-c4ccc(=O)[nH]n4)cnc3cc2OC)s1,FKMVKTGQPFETPR-UHFFFAOYSA-N
rxn:5:198913:229234:223456,CSc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3[nH]c(C)cc23)s1,WMYYKQSKHSKCHF-UHFFFAOYSA-N
rxn:5:195062:229270:228711,Cc1cnc(C#N)c(-c2cc(N=C=S)ccc2-c2cnc(C#N)s2)c1,FPAASACRBQRTJL-UHFFFAOYSA-N
rxn:5:188725:223456:229234,CSc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cnc2OCC2CC2)s1,DONFBVXOPHUQOE-UHFFFAOYSA-N
rxn:5:198631:223456:227453,Cc1nc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(-c4ccc(C)s4)s3)c2o1,ASKIYJVRGJAFED-UHFFFAOYSA-N
rxn:5:198543:223456:229202,CCc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)s1,SPUPSOCMBZXKOK-UHFFFAOYSA-N
rxn:5:195676:228384:229097,Cc1cc(-c2cc(S(N)(=O)=O)ccc2-c2ccc(-c3nccs3)s2)cnc1F,AIMYPZSKYLLSMY-UHFFFAOYSA-N
rxn:5:194058:229338:229226,N#Cc1ccc(-c2cc3[nH]cc(OS(=O)(=O)[O-])c3cc2-c2ccns2)s1,UIOXYBOBZNRYGM-UHFFFAOYSA-M
rxn:5:199091:229012:223377,Cc1cc2c(-c3cnc4c(c3)CC(=O)N4)ccnc2cc1-c1sccc1C(C)C,FXKXTUQKBAPSJT-UHFFFAOYSA-N
rxn:5:195464:229239:223324,CSc1ccsc1-c1cc(C)cc(-c2cc(C)c3cn[nH]c3c2)c1C#N,BROYPEKAQJIKCG-UHFFFAOYSA-N
rxn:5:183061:228384:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(-c3nccs3)s2)C1=O,RBTFVLJINKTQER-UHFFFAOYSA-N
rxn:2:66651:165319,CSc1nc(NC(C)c2cnc(-c3cc4sccc4s3)cn2)c(N=O)c(=O)[nH]1,UGMRNHVSNJHCSP-UHFFFAOYSA-N
rxn:2:100318:170499,Cc1cc(-c2ccsc2)cc(C)c1C(C)Nc1cn[nH]c(=O)n1,OZOXYASCEROABR-UHFFFAOYSA-N
rxn:2:124587:112725,S=c1ssc2c1C(NCC1(c3nnn[nH]3)CC1)CCC2,XQZPVRULWLZKIM-UHFFFAOYSA-N
rxn:2:106961:112725,C[C@H](Cn1cnnn1)NC1CCCc2ssc(=S)c21,KCIKHADPUPPMQI-GVHYBUMESA-N
rxn:2:139991:112725,CCCC(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,ZQOKNGPCOBXRJQ-UHFFFAOYSA-N
rxn:2:166916:149782,COc1csc(-c2ccc(C(C)Nc3c(N=O)c(=O)[nH]c4ncnn34)cc2C)c1,FAXRWXHMEULJNC-UHFFFAOYSA-N
rxn:2:137886:134879,CC1(C)Cc2ssc(=S)c2C(NCc2nn[nH]c2C2CC2)C1,FIYDDTPLOVOWDY-UHFFFAOYSA-N
rxn:2:138879:103571,Cc1nc2c(NC(C)c3cc4c(s3)CCCC4)n[nH]c(=O)n2n1,FRFMKUUDJIVFQH-UHFFFAOYSA-N
rxn:2:108728:78267,CC(=O)c1sccc1C1CC1CCSC(C)NC(c1nnn[nH]1)C1CC1,VROYXBNQDYWYMU-UHFFFAOYSA-N
rxn:2:143189:172618,CC(Nc1nc2c(ncn2N=O)c(=O)[nH]1)c1cc(-c2cc3sccc3s2)cs1,RYOXCNCBSSSAQU-UHFFFAOYSA-N
rxn:2:110097:134879,CC1(C)Cc2ssc(=S)c2C(Nc2ncn[nH]2)C1,XTILQJWXRPVVKX-UHFFFAOYSA-N
rxn:2:125845:85686,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1csc(-c2cccs2)c1,PNSRYCXAHARVFS-UHFFFAOYSA-N
rxn:2:94771:134879,CC1(C)Cc2ssc(=S)c2C(Nn2cnnc2)C1,CAKSRRFKMDGVBL-UHFFFAOYSA-N
rxn:2:77336:134879,CCc1[nH]nnc1CNC1CC(C)(C)Cc2ssc(=S)c21,NUVJBOCTPJDAPG-UHFFFAOYSA-N
rxn:2:73951:169656,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1cccc(C2CC2)c1,DUCDUBXANLMPBV-UHFFFAOYSA-N
rxn:2:125845:107408,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccsc2)s1,OMHLUGZZHYOLBY-UHFFFAOYSA-N
rxn:2:98212:112725,C[C@@H](Cn1cnnn1)NC1CCCc2ssc(=S)c21,KCIKHADPUPPMQI-JAMMHHFISA-N
rxn:2:109127:112725,C[C@H](Cc1nnn[nH]1)NC1CCCc2ssc(=S)c21,OMOAZJIMTUIJAU-ULUSZKPHSA-N
rxn:2:141847:112725,S=c1ssc2c1C(Nn1cnnn1)CCC2,SGHPSKLHVYUINK-UHFFFAOYSA-N
rxn:2:139201:112725,CC(CNC1CCCc2ssc(=S)c21)n1cnnn1,CKUOWLLFYULFJM-UHFFFAOYSA-N
rxn:2:89547:155378,Cc1ccc(-c2cnnc(NC(C)c3ccc(-c4c(C)[nH]c(=O)[nH]c4=O)s3)n2)s1,DLKGXADRFRYWFA-UHFFFAOYSA-N
rxn:2:138879:71515,Cc1nc2c(NC(C)c3sccc3-c3cccs3)n[nH]c(=O)n2n1,NWBATCPUGSCIOP-UHFFFAOYSA-N
rxn:2:77173:148672,CC(N[C@@H](C)Cc1nnn[nH]1)SCCC1CC1c1ccc2c(c1)C(=O)CC2,FOXSSZYWBGZETH-CFPDSQRESA-N
rxn:2:110269:112725,S=c1ssc2c1C(N[C@@H]1CC[C@H]1c1cnn[nH]1)CCC2,KEGHMGSPTRLAHW-ZAZKALAHSA-N
rxn:2:81212:112725,S=c1ssc2c1C(Nc1nnn[n-]1)CCC2,KCYXUYCXFCULCY-UHFFFAOYSA-N
rxn:2:124693:112725,CC(CNC1CCCc2ssc(=S)c21)c1nnn[nH]1,FVZLBPGRJWOHGA-UHFFFAOYSA-N
rxn:2:139808:112725,CCC(NC1CCCc2ssc(=S)c21)c1c[nH]nn1,YYMUPJOCWSWWHH-UHFFFAOYSA-N
rxn:2:73951:160722,CC(Nc1cn[nH]c(=O)c1)c1sccc1-c1cccc2[nH]ncc12,PAUVFXPOIDCKHI-UHFFFAOYSA-N
rxn:2:69172:112725,CC(NC1CCCc2ssc(=S)c21)c1c[nH]nn1,TUXACWCFPGKIHW-UHFFFAOYSA-N
rxn:2:108728:112725,S=c1ssc2c1C(NC(c1nnn[nH]1)C1CC1)CCC2,YOLWGDRBRQNDJI-UHFFFAOYSA-N
rxn:2:137531:112725,CC(Cc1nnn[nH]1)NC1CCCc2ssc(=S)c21,OMOAZJIMTUIJAU-UHFFFAOYSA-N
rxn:2:166916:171603,CCCSc1ccc(-c2cnc(C(C)Nc3c(N=O)c(=O)[nH]c4ncnn34)s2)cc1,SYJGNDOVGWYLBS-UHFFFAOYSA-N
rxn:2:129013:112725,CC(C)C(C)c1cc(NC2CCCc3ssc(=S)c32)[nH]n1,KMFDDIZONMCQOR-UHFFFAOYSA-N
rxn:2:86385:112725,S=c1ssc2c1C(NCc1c[nH]nn1)CCC2,ZJTFEPQJKVVUOQ-UHFFFAOYSA-N
rxn:2:83460:112725,CCC(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,IRTGFZNGLAAWDG-UHFFFAOYSA-N
rxn:2:77173:112725,C[C@@H](Cc1nnn[nH]1)NC1CCCc2ssc(=S)c21,OMOAZJIMTUIJAU-PKPIPKONSA-N
rxn:4:216365:226700,O=[N+]([O-])c1nnc(-c2ccc(-c3cccs3)nc2F)s1,UDOFLIFBGKJAKC-UHFFFAOYSA-N
rxn:4:215391:228266,CSc1c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc(C)c1Cl,GVEBMRLHCGBCCE-UHFFFAOYSA-N
rxn:4:218057:226336,N#Cc1cc(-c2cc(Cl)cc3n[nH]nc23)c(Cl)cc1C1CC1,SXWQCPMOZUUYRG-UHFFFAOYSA-N
rxn:4:218077:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2c(Cl)n[nH]c2n1,PPZVNURJSOGBQQ-UHFFFAOYSA-N
rxn:4:216555:223467,Clc1nc(-c2ncc[nH]2)cc(-c2nccs2)n1,VIZBAKCXPCVTRN-UHFFFAOYSA-N
rxn:4:192184:223386,COc1c(-c2cc(/C=N/O)ccc2Cl)cc(C)cc1[N+](=O)[O-],DOKMNUPDEWVMSA-CAOOACKPSA-N
rxn:4:188598:223386,CCOc1c(-c2cc(/C=N/O)ccc2Cl)cc(F)cc1[N+](=O)[O-],VGQNVQRTYLWFGE-QGMBQPNBSA-N
rxn:4:176563:227752,CCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2F)cc1Cl,JSIGBAAOJIBWBO-UHFFFAOYSA-N
rxn:4:188082:227031,N#CCOc1ccc(-c2ccc(C3CC3)cc2C#N)c(Cl)c1F,RVUNBMWMFUFQBX-UHFFFAOYSA-N
rxn:4:216392:227454,N#Cc1nc(Cl)ncc1-c1cc2sc3ccsc3c2s1,OABOIYUZSUAVRF-UHFFFAOYSA-N
rxn:4:215473:225283,CCC(C)c1cc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)cnc1C(F)(F)F,ZGMNEACJBAQYOQ-UHFFFAOYSA-N
rxn:4:208129:225416,NS(=O)(=O)c1nc(-c2ccc3c(c2)sc2ccccc23)cs1,WBSCOPWTAFRQEB-UHFFFAOYSA-N
rxn:4:188719:223386,CCOc1ccc(-c2cc(/C=N/O)ccc2Cl)c(OC)n1,WDIGAHAJXMOGGW-RQZCQDPDSA-N
rxn:4:215391:227454,NS(=O)(=O)c1ncc(-c2cc3sc4ccsc4c3s2)cc1[N+](=O)[O-],FJKSQAHBRMEUBE-UHFFFAOYSA-N
rxn:4:188596:228936,CCOc1c(-c2c(F)ncc(Cl)c2C)cc(Cl)cc1[N+](=O)[O-],SMGMVBDRAYIMFZ-UHFFFAOYSA-N
rxn:4:188596:228715,CCOc1c(-c2ccc(C#N)nc2C)cc(Cl)cc1[N+](=O)[O-],QRSWIFYTFLNFRB-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:4:218007:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cccc2[nH]nnc12,VSNIZGVTTAESKA-UHFFFAOYSA-N
rxn:4:207987:228964,COC(=O)c1ncc(-c2sc(Cl)nc2C#N)s1,ILSBAJMQNFIBNT-UHFFFAOYSA-N
rxn:4:220564:228484,O=[N+]([O-])c1nc(-c2ccc([N+](=O)[O-])c(F)c2)n[nH]1,OACVJXMZZSZFRR-UHFFFAOYSA-N
rxn:4:188408:228597,Cc1cccc(C#N)c1-c1ccc(OC(C)C#N)c(Cl)c1,CBMCJQYXJSFMKD-UHFFFAOYSA-N
rxn:4:218147:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(F)cn2ncnc12,WLWSHMCXFVHXRV-UHFFFAOYSA-N
rxn:4:218243:227118,Cc1cc(-c2cc(Cl)cc(C3CC3)c2C)c2[nH]nnc2c1,OYGZJLVOCVTECH-UHFFFAOYSA-N
rxn:4:191797:223385,COc1cc(F)cc(-c2cc(C=NO)ccc2Cl)c1[N+](=O)[O-],AXBJSVYVDPJMGQ-UHFFFAOYSA-N
rxn:4:218132:227831,CCc1c(C)cc(-c2c(Cl)ccc3nn[nH]c23)cc1C,CLLBCLITNPFOKA-UHFFFAOYSA-N
rxn:4:220564:229187,O=[N+]([O-])c1nc(-c2cc(Cl)cnc2F)n[nH]1,OBFNYCQGKRGYNM-UHFFFAOYSA-N
rxn:4:191769:228714,COc1c(-c2cnc(C#N)cc2C)cc(Cl)cc1[N+](=O)[O-],GBYZMNPZASEFJT-UHFFFAOYSA-N
rxn:4:192184:223385,COc1c(-c2cc(C=NO)ccc2Cl)cc(C)cc1[N+](=O)[O-],DOKMNUPDEWVMSA-UHFFFAOYSA-N
rxn:4:217360:226340,N#Cc1cc(-c2n[nH]c3cc(Cl)cc([N+](=O)[O-])c23)c(Cl)c(C2CC2)c1,ABERGJLUEFRCFI-UHFFFAOYSA-N
rxn:4:207990:229181,O=[N+]([O-])c1csnc1-c1ccc(Cl)nc1F,ZAIMGWJAKRSPQF-UHFFFAOYSA-N
rxn:4:215391:227981,NS(=O)(=O)c1ncc(-c2ccc(C3CC3)cc2Cl)cc1[N+](=O)[O-],CBTJWHGORZLPLJ-UHFFFAOYSA-N
rxn:4:215391:227121,CC(C)(C)c1ccc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)c(Cl)c1,AISZGIDWMMNRQZ-UHFFFAOYSA-N
rxn:4:208129:224262,NS(=O)(=O)c1nc(-c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cs1,XLTJDMXOVHNNHC-UHFFFAOYSA-N
rxn:4:220564:228483,O=[N+]([O-])c1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(F)c1,SPCYQTCFRPZBCQ-UHFFFAOYSA-N
rxn:4:220837:226336,N#Cc1cc(-c2c[nH]c3ncnc(C#N)c23)c(Cl)cc1C1CC1,KZBIQPIVMJQLRO-UHFFFAOYSA-N
rxn:1:59915:23101,CC1(C)CNCC1c1cn(Cc2sc(Br)cc2Br)nn1,NZHLXGRDPCMRJF-UHFFFAOYSA-N
rxn:1:49433:7829,F[B-](F)(F)c1cn(C2(CI)CNC2)nn1,DWHMEASMGAAFOA-UHFFFAOYSA-N
rxn:1:62688:7279,CC[C@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,GFILTKNGQCFKES-QMMMGPOBSA-N
rxn:1:59915:2054,C[C@@]1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCN1,NPFRFFIUFRLHDB-LBPRGKRZSA-N
rxn:1:49432:10566,O=[SH]Cc1cn(C2(CI)CCNC2)nn1,KQUPRWPKRBFEBH-UHFFFAOYSA-N
rxn:1:51828:771,Clc1cccc(Cl)c1C1CC1CCn1cc(CCC2(CCI)N=N2)nn1,NEWOGUNJMZIMCQ-UHFFFAOYSA-N
rxn:1:59915:28684,COC1CNC(c2cn(Cc3sc(Br)cc3Br)nn2)C1,MOLPDWPQZYQIIY-UHFFFAOYSA-N
rxn:1:60111:39921,Ic1ccc(-c2cn(I)nn2)nn1,AFZNNPWLKYFVHV-UHFFFAOYSA-N
rxn:1:62688:31854,CO[C@@H](C)[C@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,QSQPQEFPSDNTMI-QTTZVWFDSA-N
rxn:1:59915:39290,CCC(C)(N)Cc1cn(Cc2sc(Br)cc2Br)nn1,GFVGOUZRQWPBAJ-UHFFFAOYSA-N
rxn:1:59915:38536,NC1(Cc2cn(Cc3sc(Br)cc3Br)nn2)CCC1,DXLPHKGKYSMVIY-UHFFFAOYSA-N
rxn:1:62688:3729,COC(C)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,QSQPQEFPSDNTMI-UHFFFAOYSA-N
rxn:1:59915:28698,CO[C@H]1CN[C@H](c2cn(Cc3sc(Br)cc3Br)nn2)C1,MOLPDWPQZYQIIY-APPZFPTMSA-N
rxn:1:62688:1363,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCS1,NXOFVTWYVHCPTD-UHFFFAOYSA-N
rxn:1:59915:12245,NC(c1cn(Cc2sc(Br)cc2Br)nn1)C1CCCC1,HDWOUFQDHWZEEY-UHFFFAOYSA-N
rxn:1:52162:771,Clc1ccc(Cl)c(C2CC2CCn2cc(CCC3(CCI)N=N3)nn2)c1Cl,LOLJXMOJJLWCPD-UHFFFAOYSA-N
rxn:1:62688:39314,CC(C)(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)Cl,GXZMNODDNQSKOB-UHFFFAOYSA-N
rxn:1:62688:2055,CC(C)(C)[C@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,HAJAGGAZRDUZCB-GFCCVEGCSA-N
rxn:1:59915:12172,NC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCSC1,HDCBFHXZRPAFSL-UHFFFAOYSA-N
rxn:1:49433:2763,Oc1c(Br)cc(Cl)cc1-c1cn(C2(CI)CNC2)nn1,RLRCSSRMPSNBKH-UHFFFAOYSA-N
rxn:1:62688:667,CC(=O)OC(CCCl)c1cn(-c2cc(I)cc(I)c2I)nn1,NPPUAQUOBRFZPF-UHFFFAOYSA-N
rxn:1:62688:7282,CC(C)(C)[C@@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,HAJAGGAZRDUZCB-LBPRGKRZSA-N
rxn:1:59915:7307,NCC(Cc1cn(Cc2sc(Br)cc2Br)nn1)C1CC1,CGMORXLPTFFTES-UHFFFAOYSA-N
rxn:1:59915:2055,CC(C)(C)[C@H](N)c1cn(Cc2sc(Br)cc2Br)nn1,FLTXXTVEBHHVDV-LLVKDONJSA-N
rxn:1:59915:23093,NC1(c2cn(Cc3sc(Br)cc3Br)nn2)CC2(CCC2)C1,XZGWWKPAFSQMHE-UHFFFAOYSA-N
rxn:1:49433:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2(CI)CNC2)nn1,OEQZKRPUSYLHRS-UHFFFAOYSA-N
rxn:1:59915:12195,CO[C@@H]1CNC[C@H]1c1cn(Cc2sc(Br)cc2Br)nn1,ABJFECUNLGSGJA-OIBJUYFYSA-N
rxn:1:62688:23198,O=CCC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,LRTAKEYJBUIKRU-UHFFFAOYSA-N
rxn:1:59915:11736,NCC1(Cc2cn(Cc3sc(Br)cc3Br)nn2)CCC1,YQDUTKFEPXZVKD-UHFFFAOYSA-N
rxn:1:59915:2081,CCC(C)C(N)c1cn(Cc2sc(Br)cc2Br)nn1,QKIDPDNBVOXRBC-UHFFFAOYSA-N
rxn:5:197453:223456:229239,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1sccc1SC,KEBXWYJVRMAQQI-UHFFFAOYSA-N
rxn:5:194058:229183:228384,O=S(=O)([O-])Oc1c[nH]c2cc(-c3ccc(-c4nccs4)s3)c(-c3cc(F)ncc3F)cc12,GHYCTSFOJJVTNS-UHFFFAOYSA-M
rxn:5:198448:228562:223456,CCC(C)c1csc(-c2cc(-c3ccc(=O)[nH]n3)cc3sncc23)c1,GXNULZYPRXFICE-UHFFFAOYSA-N
rxn:5:180881:228002:223369,C#Cc1c(-c2cc(F)c3cn[nH]c3c2)cccc1-c1sccc1C1CCCC1,MSJXGVFADZKDSZ-UHFFFAOYSA-N
rxn:5:199076:228623:223369,Cc1ccc2c(-c3cc(F)c4cn[nH]c4c3)ncc(-c3sccc3C3CCC3)c2c1,ZWAXWKUCCCFNMT-UHFFFAOYSA-N
rxn:5:198448:228794:223456,C[Si](C)(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3sncc23)s1,FSMDIEOYRFIZHE-UHFFFAOYSA-N
rxn:5:194058:229313:229270,Cc1cc(-c2cc3c(OS(=O)(=O)[O-])c[nH]c3cc2-c2cnc(C#N)s2)sn1,VUCRVPZUTYBTGY-UHFFFAOYSA-M
rxn:5:198670:229012:223324,Cc1cc(-c2cccc3c(-c4sccc4C(C)C)cncc23)cc2[nH]ncc12,LOYSQTCUJLEUQW-UHFFFAOYSA-N
rxn:5:182658:223456:228336,COc1ncc(-c2cc(-c3ccc(=O)[nH]n3)cc3sccc23)cc1SC,QAIBGLJGSRMGHJ-UHFFFAOYSA-N
rxn:5:198670:229204:223324,CCc1sccc1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,KKQNBPUZTDIYMQ-UHFFFAOYSA-N
rxn:5:191915:223456:229011,CC(C#N)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)s1,XULVEHQIQZLWEF-UHFFFAOYSA-N
rxn:5:192235:227988:229031,COc1cc(-c2cccc(C3CC3)c2F)c(-c2ccc(C)cc2F)cc1S(N)(=O)=O,VFXFFPMYQYBMQZ-UHFFFAOYSA-N
rxn:5:178712:223456:228384,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2nccs2)s1,OEIHTGBIEGPBHS-UHFFFAOYSA-N
rxn:5:195062:229226:229270,N#Cc1ccc(-c2ccc(N=C=S)cc2-c2cnc(C#N)s2)s1,AHMFLICWCQEWKE-UHFFFAOYSA-N
rxn:5:195464:228623:223369,Cc1cc(-c2cc(F)c3cn[nH]c3c2)c(C#N)c(-c2sccc2C2CCC2)c1,CKJLJVMQCFXQOT-UHFFFAOYSA-N
rxn:5:191332:228384:229313,Cc1cc(-c2cc(CC#N)ccc2-c2ccc(-c3nccs3)s2)sn1,FEMZGDYPALLIMM-UHFFFAOYSA-N
rxn:5:198543:223456:229206,CCc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)cs1,RONDODUWQHWDSK-UHFFFAOYSA-N
rxn:5:192084:223456:229011,N#CC1(c2ccc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C3CC3)s2)CC1,IMCNIOYWMCPYMA-UHFFFAOYSA-N
rxn:5:198328:228623:223324,Cc1c(-c2sccc2C2CCC2)cnc(-c2cc(C)c3cn[nH]c3c2)c1C,PVVULULARORDOZ-UHFFFAOYSA-N
rxn:5:194058:229338:228384,O=S(=O)([O-])Oc1c[nH]c2cc(-c3ccc(-c4nccs4)s3)c(-c3ccns3)cc12,JQAGTITUEBLEKX-UHFFFAOYSA-M
rxn:5:198670:228623:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3sccc3C3CCC3)cncc12,ZRHMKJJXHLTOCH-UHFFFAOYSA-N
rxn:5:181281:223456:228386,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(-c2nccs2)cs1,ALFLYVBMDJVPMQ-UHFFFAOYSA-N
rxn:5:195918:226922:223456,Cc1cc(C2CC2)cc(C)c1-c1ncsc1-c1cccc(-c2ccc(=O)[nH]n2)c1,AOQHKHCDKDYAHD-UHFFFAOYSA-N
rxn:5:195918:228562:223456,CCC(C)c1csc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c1,WJZCBYSWGZLXMD-UHFFFAOYSA-N
rxn:5:198416:228623:223324,Cc1cc(-c2ncc(-c3sccc3C3CCC3)c3sccc23)cc2[nH]ncc12,GVTWYQLFGOYYET-UHFFFAOYSA-N
rxn:5:195918:228563:223456,CC(C)Cc1csc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c1,FWPYKSSYJYGYIU-UHFFFAOYSA-N
rxn:5:195676:227636:226821,NS(=O)(=O)c1ccc(-c2ccc(-c3cnccn3)s2)c(-c2ccc(-c3cscn3)nc2F)c1,QYOOLCYYLIKYBM-UHFFFAOYSA-N
rxn:5:199076:228623:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3sccc3C3CCC3)c2c1,UGEAPXUBCFNEHQ-UHFFFAOYSA-N
rxn:5:196404:223456:229239,CSc1ccsc1-c1cccc(-c2cncc(-c3ccc(=O)[nH]n3)c2)c1,HLHLKPSXOSVXGO-UHFFFAOYSA-N
rxn:5:188520:223456:229234,CCCOc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(SC)s1,DTFUQFVJBMQWFO-UHFFFAOYSA-N
rxn:5:198435:229011:223456,O=c1ccc(-c2cc(-c3ccc(C4CC4)s3)c3cnoc3c2)n[nH]1,KORIULYRCBMTJD-UHFFFAOYSA-N
rxn:5:198448:228564:223456,CCC(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3sncc23)s1,SZNAWYUXJFELRI-UHFFFAOYSA-N
rxn:5:194936:223456:227145,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2c(OC)cccc2s1,FPJJYLXQPFNSNO-UHFFFAOYSA-N
rxn:5:194058:229338:227568,COc1cc(F)c(-c2cc3[nH]cc(OS(=O)(=O)[O-])c3cc2-c2ccns2)c(OC)c1,PVJUQZLLDMUYJD-UHFFFAOYSA-M
rxn:5:181076:223456:228340,COc1nc(C2CC2)sc1-c1cc(SC)cc(-c2ccc(=O)[nH]n2)c1,IIMXQDGAHJZNFD-UHFFFAOYSA-N
rxn:5:194936:223456:227143,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2ccc(OC)cc2s1,MCHFTOVBPIEYCA-UHFFFAOYSA-N
rxn:5:195918:228628:223456,O=c1ccc(-c2cccc(-c3scnc3-c3cc(C4CCC4)cs3)c2)n[nH]1,JLBOMSGAUKOMIS-UHFFFAOYSA-N
rxn:5:195062:229317:229270,N#Cc1ncc(-c2cc(N=C=S)ccc2-c2ccc(F)s2)s1,WYNRCQMYZFBVLU-UHFFFAOYSA-N
rxn:5:191332:228384:228711,Cc1cnc(C#N)c(-c2cc(CC#N)ccc2-c2ccc(-c3nccs3)s2)c1,PXJBZMNXTXBMDM-UHFFFAOYSA-N
rxn:5:194058:229338:226936,Cc1cncc2cc(-c3cc4[nH]cc(OS(=O)(=O)[O-])c4cc3-c3ccns3)ccc12,DJAPUTMBVMDOIF-UHFFFAOYSA-M
rxn:5:198680:228002:223456,Cc1csc2c(-c3ccc(=O)[nH]n3)ncc(-c3sccc3C3CCCC3)c12,LAFXXLRGLSGKSH-UHFFFAOYSA-N
rxn:5:195918:229009:223456,O=c1ccc(-c2cccc(-c3scnc3-c3cc(C4CC4)cs3)c2)n[nH]1,YPLAVULAUQQIPK-UHFFFAOYSA-N
rxn:5:198448:228610:223456,CC(C)(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3sncc23)s1,HLFHVMAXOXWBQX-UHFFFAOYSA-N
rxn:5:195464:229239:223243,COc1cc2cn[nH]c2cc1-c1cc(C)cc(-c2sccc2SC)c1C#N,ZFQJSKVGLRSQTC-UHFFFAOYSA-N
rxn:5:195303:228386:229270,COc1cnc(-c2cnc(C#N)s2)c(-c2cc(-c3nccs3)cs2)c1,UNRXPPYSZBZUDT-UHFFFAOYSA-N
rxn:5:180876:223456:227035,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,ZVOJLFCLEDKSGA-UHFFFAOYSA-N
rxn:5:198543:223456:229234,CSc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)s1,MAOMMOTWICZNOW-UHFFFAOYSA-N
rxn:5:198435:227862:223456,Cc1cccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)sc12,SJVGXNDWELJAAC-UHFFFAOYSA-N
rxn:5:199060:226854:228812,COc1ccc(F)c(-c2ccnc3cc(-c4c(F)cccc4SC)c(C)cc23)c1[N+](=O)[O-],JCMVHLFULLMEPB-UHFFFAOYSA-N
rxn:5:195468:229009:223456,Cc1c(C#N)cc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cs1,LFHGUWUNXHCYBC-UHFFFAOYSA-N
rxn:5:198680:228002:223369,Cc1csc2c(-c3cc(F)c4cn[nH]c4c3)ncc(-c3sccc3C3CCCC3)c12,RSURRQVYNGBHSX-UHFFFAOYSA-N
rxn:5:194941:223456:228794,C[Si](C)(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)s1,OUPNRNDXIQHLAS-UHFFFAOYSA-N
rxn:5:195528:223456:228240,CCc1cnc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cccs2)s1,MSUFCRVXJSMUJH-UHFFFAOYSA-N
rxn:5:192235:228007:229031,COc1cc(-c2cc(F)ccc2C2CC2)c(-c2ccc(C)cc2F)cc1S(N)(=O)=O,XLQYISLQURWGDN-UHFFFAOYSA-N
rxn:5:199076:228002:223369,Cc1ccc2c(-c3cc(F)c4cn[nH]c4c3)ncc(-c3sccc3C3CCCC3)c2c1,PCMMUPTXVSVBJE-UHFFFAOYSA-N
rxn:5:194935:229270:226821,C#Cc1cc(-c2ccc(-c3cscn3)nc2F)c(-c2cnc(C#N)s2)cn1,BJKWTTADLBEOFD-UHFFFAOYSA-N
rxn:5:195524:228623:223324,CCc1cc(-c2sccc2C2CCC2)cnc1-c1cc(C)c2cn[nH]c2c1,NAGKYSWXRKZXAU-UHFFFAOYSA-N
rxn:5:195320:229270:228386,COc1ccc(-c2cc(-c3nccs3)cs2)c(-c2cnc(C#N)s2)n1,LDFIWNHILCQMCF-UHFFFAOYSA-N
rxn:5:198543:223456:229205,CCc1csc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)c1,AJHYHIRARMURDA-UHFFFAOYSA-N
rxn:5:181409:223456:228384,O=c1ccc(-c2ccc(C3CC3)c(-c3ccc(-c4nccs4)s3)c2)n[nH]1,BRNVEGYGPGQHGK-UHFFFAOYSA-N
rxn:5:198426:228002:223324,Cc1cc(-c2ncc(-c3sccc3C3CCCC3)c3ccsc23)cc2[nH]ncc12,FFZUUHFOKWSZHS-UHFFFAOYSA-N
rxn:5:194058:229338:228386,O=S(=O)([O-])Oc1c[nH]c2cc(-c3cc(-c4nccs4)cs3)c(-c3ccns3)cc12,PFULEMTWULKHQR-UHFFFAOYSA-M
rxn:5:192174:223456:228384,CC(C)Oc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2nccs2)s1,XWCIQRDXRGOQBM-UHFFFAOYSA-N
rxn:5:195918:229205:223456,CCc1csc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c1,RRZWHXCDGQAJFU-UHFFFAOYSA-N
rxn:5:198448:228803:223456,C[Si](C)(C)c1csc(-c2cc(-c3ccc(=O)[nH]n3)cc3sncc23)c1,USSSKTMTWIAOFI-UHFFFAOYSA-N
rxn:5:198680:228002:223243,COc1cc2cn[nH]c2cc1-c1ncc(-c2sccc2C2CCCC2)c2c(C)csc12,JVQZBFWCDGNPKJ-UHFFFAOYSA-N
rxn:5:181958:229239:223456,CSc1ccsc1-c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)c1,GTYLHTHUPNVNDH-UHFFFAOYSA-N
rxn:5:198495:228714:229014,Cc1cc(C#N)ncc1-c1cc(-c2ccc(C(C)C)s2)c2c(c1)=NC(=O)C=2,JOHCXIBDGWBZNJ-UHFFFAOYSA-N
rxn:5:179175:223456:228384,CO/C=C/c1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2nccs2)s1,ZYAAYXDNQKJVGH-CSKARUKUSA-N
rxn:5:199091:228623:223377,Cc1cc2c(-c3cnc4c(c3)CC(=O)N4)ccnc2cc1-c1sccc1C1CCC1,FPRMNUJYVIOGJA-UHFFFAOYSA-N
rxn:5:194936:223456:228803,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc([Si](C)(C)C)cs1,HGRXHWVSPXFNPT-UHFFFAOYSA-N
rxn:5:198495:226688:228384,Cc1nc(-c2nccs2)ccc1-c1cc(-c2ccc(-c3nccs3)s2)c2c(c1)=NC(=O)C=2,WFDSWNKDGOBLMD-UHFFFAOYSA-N
rxn:5:197127:229205:223456,CCc1csc(-c2cc(-c3ccc(=O)[nH]n3)cc3sc(SC)nc23)c1,YLSKBKYABNSMQW-UHFFFAOYSA-N
rxn:5:182658:223456:227988,O=c1ccc(-c2cc(-c3cccc(C4CC4)c3F)c3ccsc3c2)n[nH]1,ZOSFDKXDIBLMNC-UHFFFAOYSA-N
rxn:5:182658:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3sccc23)cc(C#N)cc1C1CC1,UIXJKTVUWUZWIV-UHFFFAOYSA-N
rxn:5:182658:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3sccc23)cc(C2CC2)c1,KXAMCJZQHSDJHW-UHFFFAOYSA-N
rxn:5:192175:229234:223456,CSc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cnc2OC(C)C)s1,VPRJBYSIIMFVTL-UHFFFAOYSA-N
rxn:5:194058:229338:229320,O=S(=O)([O-])Oc1c[nH]c2cc(-c3cc(F)cs3)c(-c3ccns3)cc12,VJCJVJHNCKBMFS-UHFFFAOYSA-M
rxn:5:182658:223456:228013,O=c1ccc(-c2cc(-c3ccc(F)c(C4CC4)c3)c3ccsc3c2)n[nH]1,ZERGXYMGMHCUCK-UHFFFAOYSA-N
rxn:5:180880:223456:228189,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(SCC)ccc2F)c1,NAGLARGFACRKCE-UHFFFAOYSA-N
rxn:5:194936:223456:229009,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cs1,GHCXRGBKIFWSAO-UHFFFAOYSA-N
rxn:5:198495:229270:226688,Cc1nc(-c2nccs2)ccc1-c1cc(-c2cnc(C#N)s2)cc2c1=CC(=O)N=2,UQDLIGFJFVOLQY-UHFFFAOYSA-N
rxn:5:198417:222413:228384,Cc1cc(S(N)(=O)=O)ccc1-c1cc2nccc(-c3ccc(-c4nccs4)s3)c2s1,YGGRFBNWWNFQCU-UHFFFAOYSA-N
rxn:5:191236:227645:228332,COc1cc(SC)c(-c2c(SC#N)cccc2-c2ccc(-c3ccncn3)s2)cn1,YMOJOLNFPXZBJF-UHFFFAOYSA-N
rxn:5:181281:223456:228384,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2nccs2)s1,UOBAMCJSGNEKLY-UHFFFAOYSA-N
rxn:5:195468:229205:223456,CCc1csc(-c2cc(-c3ccc(=O)[nH]n3)cc(C#N)c2C)c1,YHKZSPQXSBUIDO-UHFFFAOYSA-N
rxn:5:194936:223456:227144,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2cccc(OC)c2s1,FXUKGEVNEZRPRC-UHFFFAOYSA-N
rxn:3:60580:6422:74932,C=CC[C@@H](C(=O)NC1CC1(C)CC)n1cc(-c2ccc(-c3cccs3)s2)nn1,PITAGQSBCBLXEH-ULUNDTCASA-N
rxn:3:61918:12067:91220,CCc1csc(-c2cn([C@@H](CCSC)C(=O)Nc3ccoc3)nn2)n1,PZTHNHNWAKKKJH-AWEZNQCLSA-N
rxn:3:50151:2503:140179,CSc1cn(CC2C(c3sc(C(=O)NCC(C)C(C)(C)C)cc3C)C2(F)F)nn1,HRCJLKCILUNGFM-UHFFFAOYSA-N
rxn:3:49156:6422:118187,COCC(C(=O)NCC12CCC(CC1)C2)n1cc(-c2ccc(-c3cccs3)s2)nn1,XPOCHOZBWYDQEQ-UHFFFAOYSA-N
rxn:3:50151:2503:83230,CSc1cn(CC2C(c3sc(C(=O)NC(C)C4CC4C(C)C)cc3C)C2(F)F)nn1,USMCOZVDQJGHEG-UHFFFAOYSA-N
rxn:3:61930:6427:71167,CSCC[C@H](C(=O)NC(C)C1(C)COC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,SZTFTIVIVZGRHH-FBMWCMRBSA-N
rxn:3:50151:2503:86734,CSc1cn(CC2C(c3sc(C(=O)NC4(CC5CCCC5)CC4)cc3C)C2(F)F)nn1,JMLGYXZUIRGXSQ-UHFFFAOYSA-N
rxn:3:60580:39372:122949,C=CC[C@@H](C(=O)NC1CCC1(C)C)n1cc(-c2cc(C)c(C)s2)nn1,AJFUNFWTTDFEIU-MYJWUSKBSA-N
rxn:3:49156:6422:69105,COCC(C(=O)NCC1(CC2CC2)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,FMOILPDQTBPCLB-UHFFFAOYSA-N
rxn:3:49821:2503:83272,CSc1cn(CC2C(c3ccc(C(=O)N[C@@H](c4ccsc4)C(C)C)s3)C2(F)F)nn1,XQHFMTKCPVJZLS-ZTUNLMCQSA-N
rxn:3:49156:6422:95489,COCC(C(=O)N[C@@H]1CC[C@@H]1C1CCC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,FBMBXEMGDRPGJK-JNIOUFIGSA-N
rxn:3:49821:2503:78362,CCc1cccc2c1CCC[C@H]2NC(=O)c1ccc(C2C(Cn3cc(SC)nn3)C2(F)F)s1,CEPZDISLMDTHHW-WUZYXKQASA-N
rxn:3:61918:37769:103418,CCC1(C(C)NC(=O)[C@H](CCSC)n2cc(-c3cc4sccc4s3)nn2)COC1,QFBWVOTYSQWPNN-WUJWULDRSA-N
rxn:3:60582:6422:99519,C=CC[C@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,QEZHZGZXEFQSNO-VMBOVVBDSA-N
rxn:3:61930:357:104845,COC1(CNC(=O)[C@@H](CCSC)n2cc(-c3ccc(C)s3)nn2)CCOC1,NHEBVXCFCGWKDI-NNJIEVJOSA-N
rxn:3:49156:6435:85539,CCC1(C(C)NC(=O)C(COC)n2cc(-c3cc(-c4cccs4)cs3)nn2)CC1,BTVQBXCPEJPGMC-UHFFFAOYSA-N
rxn:3:49156:6422:74826,CCC(CNC(=O)C(COC)n1cc(-c2ccc(-c3cccs3)s2)nn1)C1CC1,LBNMBAHAQGLTHD-UHFFFAOYSA-N
rxn:3:49156:6422:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,NWYYAHOGQQVYRF-UHFFFAOYSA-N
rxn:3:59820:2092:113646,CCONC(=O)c1cc(-n2cc(C(C)C3CC3)nn2)cc(C(F)(F)F)c1,AGIZSSKJPBJUIR-UHFFFAOYSA-N
rxn:3:49156:6422:129542,CC[C@H]1CCC[C@@H]1NC(=O)C(COC)n1cc(-c2ccc(-c3cccs3)s2)nn1,KOKWKUHBMXULLG-GIIGEWEBSA-N
rxn:3:50151:2503:105097,CSc1cn(CC2C(c3sc(C(=O)N[C@H](C)CC4CCCC4)cc3C)C2(F)F)nn1,MCGFMSGXNYTNKX-MJJDPTRDSA-N
rxn:3:60582:37769:124975,C=CC[C@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,PDZGUGHEYYTWBC-SUMWQHHRSA-N
rxn:3:49156:6422:105280,COCC(C(=O)N[C@H]1[C@@H]2CCCCC[C@@H]21)n1cc(-c2ccc(-c3cccs3)s2)nn1,VAVBLTCBPITZMS-LHYQIYOFSA-N
rxn:3:50151:2503:127136,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)CC4CCCC4)cc3C)C2(F)F)nn1,MCGFMSGXNYTNKX-UQHVZDHRSA-N
rxn:3:50151:2503:86939,CSc1cn(CC2C(c3sc(C(=O)NCC(C)(F)C(C)(C)C)cc3C)C2(F)F)nn1,YIDHUNQMBLTJEE-UHFFFAOYSA-N
rxn:3:60582:6435:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,ZTYSWIKSWDJQMF-FEPNQTLGSA-N
rxn:3:49156:287:71167,COCC(C(=O)NC(C)C1(C)COC1)n1cc(-c2ccc(SC(F)(F)F)s2)nn1,BNZYPQSKMRHFPI-UHFFFAOYSA-N
rxn:3:50151:2503:117371,CSc1cn(CC2C(c3sc(C(=O)NC(C)CC4CCCC4)cc3C)C2(F)F)nn1,MCGFMSGXNYTNKX-UHFFFAOYSA-N
rxn:3:41420:39535:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(C4CC4)CC3)nn2)c(C(F)(F)F)c1,YRKORPXOFKNZRN-UHFFFAOYSA-N
rxn:3:50151:2503:94575,CSc1cn(CC2C(c3sc(C(=O)NC4(CCC(C)C)CC4)cc3C)C2(F)F)nn1,ZDLQHTDWFGAXBL-UHFFFAOYSA-N
rxn:3:49821:2503:88311,CSc1cn(CC2C(c3ccc(C(=O)N[C@H](c4ccsc4)C(C)C)s3)C2(F)F)nn1,XQHFMTKCPVJZLS-SYGMWZTRSA-N
rxn:3:50151:2503:72931,CSc1cn(CC2C(c3sc(C(=O)NC(C)C(C)C(C)C)cc3C)C2(F)F)nn1,CBWPBAGQLLPIDO-UHFFFAOYSA-N
rxn:3:50151:2503:79792,CCC(C)CC(C)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,BRUHHQOIORDHOZ-UHFFFAOYSA-N
rxn:3:60582:6422:133335,C=CC[C@H](C(=O)NC1C2CCC(C2)C1F)n1cc(-c2ccc(-c3cccs3)s2)nn1,AMTXNZQVYZSULP-QEOIMRCFSA-N
rxn:3:50151:2503:83675,CSc1cn(CC2C(c3sc(C(=O)NC(C)C4CC(C)(C)C4)cc3C)C2(F)F)nn1,FCADCGDYVVMRPP-UHFFFAOYSA-N
rxn:3:50151:2503:97347,CSc1cn(CC2C(c3sc(C(=O)N[C@H](C)C4CC(C)(C)C4)cc3C)C2(F)F)nn1,FCADCGDYVVMRPP-RFSCMCKOSA-N
rxn:3:60582:37769:86997,C=CC[C@H](C(=O)NC1CC1(CC)C(C)C)n1cc(-c2cc3sccc3s2)nn1,RKSUSIKVEYPYGR-BSFYPJFYSA-N
rxn:3:50151:2503:99102,CC[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)C1CCCC1,DPUGTBZAEGGDGV-SWKXRBFHSA-N
rxn:3:50151:2503:129676,CSc1cn(CC2C(c3sc(C(=O)N[C@@H]4CCC[C@H]4C(C)C)cc3C)C2(F)F)nn1,BHAHHHFJMPOMDD-YOFIQYCBSA-N
rxn:3:42129:2659:77976,CC(C)(F)C(C)(C)c1cn(CC#Cc2ccc(C(=O)Nc3ccco3)s2)nn1,GBDVHMCTEDWSSS-UHFFFAOYSA-N
rxn:3:49156:6427:135219,COCC(C(=O)NC(C)C1(OC)CCC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BYQYNUOKSOWXDC-UHFFFAOYSA-N
rxn:3:49156:6422:107480,COCC(C(=O)N[C@H](C)CC(C)C)n1cc(-c2ccc(-c3cccs3)s2)nn1,PCUZMHBVKHRPCG-IURRXHLWSA-N
rxn:3:60580:37769:124975,C=CC[C@@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,PDZGUGHEYYTWBC-GUYCJALGSA-N
rxn:3:60580:357:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(C)s2)nn1,LSTMDUWBTPSZKA-SFHVURJKSA-N
rxn:4:180967:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(F)c(Cl)c2C(F)F)c1F,PAGDUPPTMRHWLZ-UHFFFAOYSA-N
rxn:4:207987:227804,N#Cc1nc(Cl)sc1-c1cc([N+](=O)[O-])sc1[N+](=O)[O-],ZZIPTJBIKVWYLK-UHFFFAOYSA-N
rxn:4:195711:227101,Cc1cc(-c2cc(Cl)c(S(N)(=O)=O)cc2F)c(Cl)cc1C1CC1,DFZPJQMIJRMFTG-UHFFFAOYSA-N
rxn:4:178768:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c1F,RCSJODYYAKJYEF-UHFFFAOYSA-N
rxn:4:195713:227101,Cc1cc(-c2cc(S(N)(=O)=O)c(Cl)cc2F)c(Cl)cc1C1CC1,XNPMKZOOJXFMLB-UHFFFAOYSA-N
rxn:4:215391:228268,CSc1c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc(C)c1F,LKFRTEGSTPTUNW-UHFFFAOYSA-N
rxn:4:220564:228405,COc1cc(F)c(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,GTAWDNOFCHSLAX-UHFFFAOYSA-N
rxn:4:220564:229271,COc1cc(-c2n[nH]c([N+](=O)[O-])n2)sn1,VTHTUANMXYEABO-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:4:208856:227454,Cc1cc(-c2cc3sc4ccsc4c3s2)cnc1S(N)(=O)=O,IQTHWKHKYXDSFB-UHFFFAOYSA-N
rxn:4:188408:227986,CC(C#N)Oc1ccc(-c2ccc(Cl)c(C3CC3)c2)cc1Cl,LCPKJYCHBDGIAS-UHFFFAOYSA-N
rxn:4:217360:229317,O=[N+]([O-])c1cc(Cl)cc2[nH]nc(-c3ccc(F)s3)c12,ODXLXVFBLJUNCY-UHFFFAOYSA-N
rxn:4:220564:228482,O=[N+]([O-])c1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(Cl)c1,VVYQJXMNZKAGNW-UHFFFAOYSA-N
rxn:4:195249:228384,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(-c3nccs3)s2)c1F,QLKOTKFPARECKZ-UHFFFAOYSA-N
rxn:4:216387:228386,N#Cc1ncncc1-c1cc(-c2nccs2)cs1,ATGZWARIPZNXOJ-UHFFFAOYSA-N
rxn:4:178768:226043,COc1c(F)cc(Cl)c(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c1[N+](=O)[O-],BGMNUSGAZVJOLM-UHFFFAOYSA-N
rxn:4:220564:222494,O=C(Nc1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(F)c1)OCc1ccccc1,KJKPBNVVYUBTOQ-UHFFFAOYSA-N
rxn:4:208170:228384,O=[N+]([O-])c1ccc(F)nc1-c1ccc(-c2nccs2)s1,ABHXOMVWGANQIM-UHFFFAOYSA-N
rxn:4:195711:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)c(S(N)(=O)=O)cc1F,MKPZYKOVNUVZCZ-UHFFFAOYSA-N
rxn:4:195713:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(S(N)(=O)=O)c(Cl)cc1F,XYHADKQSOSGUHJ-UHFFFAOYSA-N
rxn:4:195713:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(S(N)(=O)=O)c(Cl)cc1F,NHDPGXNIUJRYPC-UHFFFAOYSA-N
rxn:4:208095:228386,N#Cc1nccc(F)c1-c1cc(-c2nccs2)cs1,HAVXOASNFPCDQD-UHFFFAOYSA-N
rxn:4:195713:225311,NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)c(F)cc1Cl,WRZGQMDVOJEJQR-UHFFFAOYSA-N
rxn:4:195711:227100,Cc1cc(C2CC2)cc(F)c1-c1cc(Cl)c(S(N)(=O)=O)cc1F,IXQRMAGEMDFDBK-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:4:216375:227454,O=[N+]([O-])c1cc(-c2cc3sc4ccsc4c3s2)[nH]n1,ONKJIKYBMJFHDX-UHFFFAOYSA-N
rxn:4:220564:227441,O=[N+]([O-])c1nc(-c2cnc(C3CCC3)c(Cl)c2)n[nH]1,GTGCXWYQKFTYEC-UHFFFAOYSA-N
rxn:4:215391:227208,Cc1c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)sc2ccc(Cl)cc12,AUPZIZBNJNAPFP-UHFFFAOYSA-N
rxn:4:220564:228004,O=[N+]([O-])c1nc(-c2ccc(C3CC3)c(Cl)c2)n[nH]1,PGOZFCDHHVVVFU-UHFFFAOYSA-N
rxn:4:195720:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(F)c(S(N)(=O)=O)c(Cl)c1,AJUVBNNAAWYAHI-UHFFFAOYSA-N
rxn:4:210292:226043,COc1c(F)cc(Cl)c(-c2ccc3ncc([N+](=O)[O-])c(Cl)c3c2F)c1[N+](=O)[O-],GJCUMMICUODCPO-UHFFFAOYSA-N
rxn:4:220564:227120,O=[N+]([O-])c1nc(-c2ccc(C3CCC3)cc2F)n[nH]1,QRWOOXMWKUMUFZ-UHFFFAOYSA-N
rxn:4:220564:227912,COC(C)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1,RUBZCZFRNQEOMN-UHFFFAOYSA-N
rxn:4:220564:228238,CC(C)c1ncc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,NXGHVLUSIOPECX-UHFFFAOYSA-N
rxn:4:195712:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(Cl)c(S(N)(=O)=O)c1F,YZPALULFJPQJEU-UHFFFAOYSA-N
rxn:4:220564:228230,O=[N+]([O-])c1nc(-c2cnc(C3CC3)c(Cl)c2)n[nH]1,GHVXEWZNDMPXEL-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:4:195711:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(Cl)c(S(N)(=O)=O)cc1F,VRAASQQFSAETIC-UHFFFAOYSA-N
rxn:4:195712:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc(Cl)c(S(N)(=O)=O)c1F,QWBQGDSMONTLIH-UHFFFAOYSA-N
rxn:2:125845:172265,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2ccc(-c3cccs3)s2)s1,SMPFAQHSFJFWLJ-UHFFFAOYSA-N
rxn:2:139808:134879,CCC(NC1CC(C)(C)Cc2ssc(=S)c21)c1c[nH]nn1,FYYVSBSKPHRMSM-UHFFFAOYSA-N
rxn:2:138879:101621,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(SC)c1,CONYLJATTLCVQT-UHFFFAOYSA-N
rxn:2:117878:112725,CC(C)C(NC1CCCc2ssc(=S)c21)c1c[nH]nn1,SYDJBBSGZJYZDM-UHFFFAOYSA-N
rxn:2:116392:112725,CC(CNC1CCCc2ssc(=S)c21)n1ccnn1,SOGLJDXLNHWQLW-UHFFFAOYSA-N
rxn:2:162499:149087,COc1ccc(C(C)Nc2ncnc3[nH]c(-c4cscn4)nc23)c2sc(=O)[nH]c12,UYZAEIXFKCDNIZ-UHFFFAOYSA-N
rxn:2:116576:112725,S=c1ssc2c1C(NC(c1ncn[nH]1)C1CC1)CCC2,MGDHPJNVLOYNSU-UHFFFAOYSA-N
rxn:2:101141:112725,C[C@@H](NC1CCCc2ssc(=S)c21)c1ccn[nH]1,LADQCKDDHJTDNX-YOXFSPIKSA-N
rxn:2:74045:112725,FC1(F)CC(NC2CCCc3ssc(=S)c32)(c2cnn[nH]2)C1,LATWZXNMAXKBCQ-UHFFFAOYSA-N
rxn:2:83433:112725,S=c1ssc2c1C(NC1(c3nnn[nH]3)CCOCC1)CCC2,VCENZESOQBHMQQ-UHFFFAOYSA-N
rxn:2:139991:125299,CCCC(NC1CCCc2ccc(SC)cc21)c1nnn[nH]1,OPKRWVMWGKPOAB-UHFFFAOYSA-N
rxn:2:108395:112725,S=c1ssc2c1C(NC(c1ncno1)C1CC1)CCC2,FCNRFGMPWUHQOP-UHFFFAOYSA-N
rxn:2:91989:156947,Cc1c(C(C)Nc2nnc(-c3cc4c(s3)CCCC4)s2)sc2[nH]c(=S)[nH]c(=O)c12,JMOKYDZCGYOUTR-UHFFFAOYSA-N
rxn:2:93099:112725,CC(NC1CCCc2ssc(=S)c21)c1ccn[nH]1,LADQCKDDHJTDNX-UHFFFAOYSA-N
rxn:2:166916:124273,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1ccc(-c2cnsc2)s1,GVISOHKGHIJVMT-UHFFFAOYSA-N
rxn:2:99787:112725,C[C@@H](NC1CCCc2ssc(=S)c21)c1cn[nH]c1,QTJCBQAAYGFMDK-YOXFSPIKSA-N
rxn:2:66651:155326,CSc1nc(NC(C)c2ncc(-c3cc4sccc4s3)cn2)c(N=O)c(=O)[nH]1,UQMOBVGZURDAHS-UHFFFAOYSA-N
rxn:2:92505:112725,CCC(NC1CCCc2ssc(=S)c21)c1cnc[nH]1,ANASULSVDPXTFR-UHFFFAOYSA-N
rxn:2:89376:112725,C[C@H](NC1CCCc2ssc(=S)c21)c1ccn[nH]1,LADQCKDDHJTDNX-JAVCKPHESA-N
rxn:2:100684:112725,CC(C)(C)Cc1nnc(NC2CCCc3ssc(=S)c32)[nH]1,QPJOPTKJHUONFN-UHFFFAOYSA-N
rxn:2:141695:112725,CSCCC(NC1CCCc2ssc(=S)c21)c1nnn[nH]1,HUZFDJHOGAIIFL-UHFFFAOYSA-N
rxn:2:72778:112725,S=c1ssc2c1C(NCC1(c3nnns3)CC1)CCC2,BPUQRUIDJNRQFC-UHFFFAOYSA-N
rxn:2:94763:112725,CCCC(NC1CCCc2ssc(=S)c21)c1ncon1,JAHLKQFYPXFCTD-UHFFFAOYSA-N
rxn:2:78934:112725,S=c1ssc2c1C(NCC1(n3cncn3)CC1)CCC2,VEVVADBBLJNBPI-UHFFFAOYSA-N
rxn:2:119514:112725,C[C@H](Cc1cnc[nH]1)NC1CCCc2ssc(=S)c21,BYKXRZFJUOBVJS-HNHGDDPOSA-N
rxn:2:135058:112725,S=c1ssc2c1C(NCCc1csnn1)CCC2,XLJLQBWHACIOKH-UHFFFAOYSA-N
rxn:2:129766:112725,CCCc1nnnn1CCNC1CCCc2ssc(=S)c21,ZOXNFDSUXKKQGP-UHFFFAOYSA-N
rxn:2:83604:112725,S=c1ssc2c1C(NCC1N=N1)CCC2,LJGBPVFKRPGUKB-UHFFFAOYSA-N
rxn:2:113398:112725,S=c1ssc2c1C(NC1CCC1n1ccnn1)CCC2,KHPPDMVJHJURIA-UHFFFAOYSA-N
rxn:2:166916:134530,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1cnc(-c2cccs2)s1,ZQZGRXXMNRDEAP-UHFFFAOYSA-N
rxn:2:109486:112725,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC1CCCc2ssc(=S)c21,SNNJUTPSVZWPGJ-UHFFFAOYSA-N
rxn:2:98859:112725,S=c1ssc2c1C(NCC1CCOC1c1ncn[nH]1)CCC2,WXSWWKSNJAXVGG-UHFFFAOYSA-N
rxn:2:121498:112725,FC(F)(CNC1CCCc2ssc(=S)c21)c1ccn[nH]1,YWIIGNSCWYOYCT-UHFFFAOYSA-N
rxn:2:138606:112725,CC(C)C(CNC1CCCc2ssc(=S)c21)n1cnnn1,KAPKLEZQWTVZMZ-UHFFFAOYSA-N
rxn:2:121389:149170,COc1nc(NC(C)c2ccc(-c3ccc(=O)[nH]n3)s2)nc(SC)n1,VBDYPKGJFFXCMA-UHFFFAOYSA-N
rxn:2:83372:112725,C[C@H](NC1CCCc2ssc(=S)c21)c1cn[nH]c1,QTJCBQAAYGFMDK-JAVCKPHESA-N
rxn:2:94752:112725,FC(F)(CNC1CCCc2ssc(=S)c21)c1cn[nH]c1,QMJNIBCPMDBKIW-UHFFFAOYSA-N
rxn:2:138879:95511,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1CSC,GOPMGWJSCRUVOG-UHFFFAOYSA-N
rxn:3:60580:6422:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,INBZDFFQFGUVJB-NUJGCVRESA-N
rxn:3:60582:39372:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(C)c(C)s2)nn1,XZEAHHUNFSFWPR-PPDQVPDSSA-N
rxn:3:50151:2503:122567,CSc1cn(CC2C(c3sc(C(=O)NC(C)CCC(C)C)cc3C)C2(F)F)nn1,AWMJGTGELMOAJA-UHFFFAOYSA-N
rxn:3:60582:6422:133696,C=CC[C@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,INBZDFFQFGUVJB-JFIYKMOQSA-N
rxn:3:49156:35065:86734,COCC(C(=O)NC1(CC2CCCC2)CC1)n1cc(-c2cccs2)nn1,ZNMSSHNFPVSCFV-UHFFFAOYSA-N
rxn:3:60580:6422:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,INBZDFFQFGUVJB-HTWSVDAQSA-N
rxn:3:50151:2503:82982,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)C4CC(C)(C)C4)cc3C)C2(F)F)nn1,FCADCGDYVVMRPP-MKQDKFQKSA-N
rxn:3:61918:6422:133847,CSCC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,CYHITMKADHWEBM-LYGRKUJNSA-N
rxn:3:62154:6422:124975,C[C@H](NC(=O)[C@H](C)n1cc(-c2ccc(-c3cccs3)s2)nn1)C(C1CC1)C1CC1,UPRVZHOTEZXJLH-KBPBESRZSA-N
rxn:3:60580:39372:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(C)c(C)s2)nn1,CWEAZLXSYKJYBI-KRWDZBQOSA-N
rxn:3:61929:6427:124975,C[C@H](NC(=O)[C@@H](C)n1cc(-c2ccc(-c3ccsc3)s2)nn1)C(C1CC1)C1CC1,FLFFENSXACIRDN-UONOGXRCSA-N
rxn:3:50151:2503:67547,CSc1cn(CC2C(c3sc(C(=O)NCC(C)(C)C(C)(C)C)cc3C)C2(F)F)nn1,DIAOLPLKWDSACF-UHFFFAOYSA-N
rxn:3:60580:6427:97617,C=CC[C@@H](C(=O)NC1(C2CC2)CCC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,KEZNBLXYKPXYSF-SFHVURJKSA-N
rxn:3:50151:2503:90082,CSc1cn(CC2C(c3sc(C(=O)NC(C)CC(C)Cc4sccc4C)cc3C)C2(F)F)nn1,KGAARFZMZKONEM-UHFFFAOYSA-N
rxn:3:60580:6427:132336,C=CC[C@@H](C(=O)NC1CC2CC1C1CC21)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XKYMHFSTBJTUFN-AOTQUWGHSA-N
rxn:3:62154:6427:124975,C[C@H](NC(=O)[C@H](C)n1cc(-c2ccc(-c3ccsc3)s2)nn1)C(C1CC1)C1CC1,FLFFENSXACIRDN-KBPBESRZSA-N
rxn:3:49156:37769:93076,COCC(C(=O)NC(C)C(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,CAXLPXNVROTIHQ-UHFFFAOYSA-N
rxn:3:49821:2503:116550,CSc1cn(CC2C(c3ccc(C(=O)NC(c4ccsc4)C(C)C)s3)C2(F)F)nn1,XQHFMTKCPVJZLS-UHFFFAOYSA-N
rxn:3:49156:37769:106754,COCC(C(=O)NC1CCCC1C(C)C)n1cc(-c2cc3sccc3s2)nn1,OQKYKCXFBKXVPT-UHFFFAOYSA-N
rxn:3:50151:2503:85650,CSc1cn(CC2C(c3sc(C(=O)NC(C)C4CC5(CCC5)C4)cc3C)C2(F)F)nn1,XJEVQJHUIGHCJH-UHFFFAOYSA-N
rxn:3:60580:6422:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,QEZHZGZXEFQSNO-DQPZFDDXSA-N
rxn:3:49156:6422:70705,COCC(C(=O)NC(C)C1CCCC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,KHAJBIJPODJDJJ-UHFFFAOYSA-N
rxn:3:42680:37782:88237,CSc1cccc(F)c1-c1cn(CC#Cc2ccc(C(=O)NOC3CC3)nc2)nn1,YFLDFGONORGZLU-UHFFFAOYSA-N
rxn:3:49156:37769:72861,CCC(CNC(=O)C(COC)n1cc(-c2cc3sccc3s2)nn1)C(C)C,QXTNPUGRGMSGRH-UHFFFAOYSA-N
rxn:3:61918:6427:69760,CSCC[C@@H](C(=O)NC(C)(C)C1CCO1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,MWNCBSPVZHLSCX-UCFFOFKASA-N
rxn:3:50151:2503:76317,CSc1cn(CC2C(c3sc(C(=O)N[C@H](C)CC4CCCCC4)cc3C)C2(F)F)nn1,SSNTWNMMMAAPFO-ICXUMSERSA-N
rxn:3:60582:6422:72309,C=CC[C@H](C(=O)NC1CC2CCCC21)n1cc(-c2ccc(-c3cccs3)s2)nn1,MDRALGJROCOXOB-XKVNHCMESA-N
rxn:3:49156:37769:136788,CCC(CC)C1(NC(=O)C(COC)n2cc(-c3cc4sccc4s3)nn2)CC1,CQMDJDYPLCTBGP-UHFFFAOYSA-N
rxn:3:60582:6422:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,INBZDFFQFGUVJB-LEOMRAHMSA-N
rxn:3:60582:6435:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,CBBVAEKTEFRBEO-WMLDXEAASA-N
rxn:3:61929:6422:124975,C[C@H](NC(=O)[C@@H](C)n1cc(-c2ccc(-c3cccs3)s2)nn1)C(C1CC1)C1CC1,UPRVZHOTEZXJLH-UONOGXRCSA-N
rxn:3:49156:37769:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,MZTSJIJOUNAZAK-UHFFFAOYSA-N
rxn:3:49156:37769:129676,COCC(C(=O)N[C@@H]1CCC[C@H]1C(C)C)n1cc(-c2cc3sccc3s2)nn1,OQKYKCXFBKXVPT-NNKZFNQJSA-N
rxn:3:61930:6427:69760,CSCC[C@H](C(=O)NC(C)(C)C1CCO1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,MWNCBSPVZHLSCX-VTBWFHPJSA-N
rxn:3:60582:6438:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,ZZGAWRDLTGKIGI-HOHBBMLPSA-N
rxn:3:49156:6422:100092,COCC(C(=O)NC1CC(C)(C)C12CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,ZTNUGGBXGSKXKP-UHFFFAOYSA-N
rxn:3:50151:2503:72799,CSc1cn(CC2C(c3sc(C(=O)N[C@H](C)CC(C)(C)C)cc3C)C2(F)F)nn1,CHXTXHBXQRPSMG-VEAWUBTESA-N
rxn:3:49156:6422:84733,COCC(C(=O)NC1(C2CCC2)CCC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,HTABXHAGTXPSEV-UHFFFAOYSA-N
rxn:3:50151:2503:132228,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)CC4CCCCC4)cc3C)C2(F)F)nn1,SSNTWNMMMAAPFO-ASFAAARLSA-N
rxn:3:52483:3054:88237,Cc1cscc1-c1cn(CCC2CC2c2cncc(C(=O)NOC3CC3)c2)nn1,OXHCOWIXIPFKPS-UHFFFAOYSA-N
rxn:3:49156:6422:68867,COCC(C(=O)NC1(C)CCC(C)C1)n1cc(-c2ccc(-c3cccs3)s2)nn1,HTFBBUDHBLTMPS-UHFFFAOYSA-N
rxn:3:49156:6422:119381,CC[C@H](C)[C@@H](C)NC(=O)C(COC)n1cc(-c2ccc(-c3cccs3)s2)nn1,XMBVOANFUUATNZ-NNKZFNQJSA-N
rxn:3:49156:6438:136556,COCC(C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,RZFJTRJFDPUUGU-UHFFFAOYSA-N
rxn:3:49156:39372:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(C)c(C)s2)nn1,OGWHHEZSNPKYRH-UHFFFAOYSA-N
rxn:3:49156:6422:68390,COCC(C(=O)NCC(C)(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JRQJLUZCOUCGHN-UHFFFAOYSA-N
rxn:3:61918:6422:133696,CSCC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JFSVNAYLJIJCAD-NUJGCVRESA-N
rxn:3:49156:6422:96469,COCC(C(=O)NCC(C)(OC)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,ABHMEJQAYMPCKU-UHFFFAOYSA-N
rxn:3:50151:2503:96352,CSc1cn(CC2C(c3sc(C(=O)NC(CC(C)C)CC4CCCCC4)cc3C)C2(F)F)nn1,DQPOLUXHCWLGBJ-UHFFFAOYSA-N
rxn:3:49156:6422:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,PHTDTJCVORNGIN-UHFFFAOYSA-N
rxn:3:61930:6427:133296,CSCC[C@H](C(=O)NC1CCCSCC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,LDVLIPIOPGHKEL-UHUGOGIASA-N
rxn:3:50151:2503:121200,CSc1cn(CC2C(c3sc(C(=O)NC(C)CC4CCCCC4)cc3C)C2(F)F)nn1,SSNTWNMMMAAPFO-UHFFFAOYSA-N
rxn:3:50151:2503:105327,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)C4CCC(C)C4)cc3C)C2(F)F)nn1,LLJSEDFHDNRJHL-DMSJNGCBSA-N
rxn:3:49156:6435:102960,COCC(C(=O)NCC1(C)CCCC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,KUDHLOOJQPPYCU-UHFFFAOYSA-N
rxn:3:49156:6422:76093,COCC(C(=O)NCC1(C)CC2CC2C1)n1cc(-c2ccc(-c3cccs3)s2)nn1,RUYDRPDHHNDMIY-UHFFFAOYSA-N
rxn:3:63038:3054:88237,CCc1nc(N2CC(Cn3cc(-c4cscc4C)nn3)CC2=O)sc1C(=O)NOC1CC1,DOIRJQNCDNMGIK-UHFFFAOYSA-N
rxn:3:49517:14351:66398,CC1(C(NC(=O)C2C(c3ccccc3-n3cc(C45CC(C#N)(C4)C5)nn3)C2(F)F)C2C3CC4CC(C3)CC2C4)CC1,WHZZORNHJYOXLA-UHFFFAOYSA-N
rxn:3:50151:2503:107834,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)CC(C)(C)C)cc3C)C2(F)F)nn1,CHXTXHBXQRPSMG-FUJMWEONSA-N
rxn:3:60580:357:119381,C=CC[C@@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2ccc(C)s2)nn1,DBEHJDDCIGEBFN-BJJXKVORSA-N
rxn:3:50151:2503:69875,CSc1cn(CC2C(c3sc(C(=O)NCC(C)(C)C(C)C)cc3C)C2(F)F)nn1,UJHFONRGCLCHHC-UHFFFAOYSA-N
rxn:3:50151:2503:103210,CSc1cn(CC2C(c3sc(C(=O)N[C@H](C)C4CCC(C)C4)cc3C)C2(F)F)nn1,LLJSEDFHDNRJHL-SAAUIKKPSA-N
rxn:3:49156:6422:129192,COCC(C(=O)NC1(CC(C)C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,BGUHOUCNOASZAM-UHFFFAOYSA-N
rxn:3:60580:39372:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(C)c(C)s2)nn1,DNULFIYLHUCSCV-KRWDZBQOSA-N
rxn:3:49156:37769:110940,COCC(C(=O)NC1(C2(C)CCCC2)CC1)n1cc(-c2cc3sccc3s2)nn1,CCCYIRUFJADKMI-UHFFFAOYSA-N
rxn:3:49821:2503:67547,CSc1cn(CC2C(c3ccc(C(=O)NCC(C)(C)C(C)(C)C)s3)C2(F)F)nn1,SQHKWNWLTXJEEP-UHFFFAOYSA-N
rxn:3:50151:12229:96991,CSc1c(NC(=O)c2cc(C)c(C3C(Cn4cc(C56CC(C5)C6)nn4)C3(F)F)s2)c(=O)c1=O,UZTHPFUWJMXEFD-UHFFFAOYSA-N
rxn:3:49156:6422:66288,COCC(C(=O)NC1(C)CCCC1C)n1cc(-c2ccc(-c3cccs3)s2)nn1,BNGSPZRPAWAFGH-UHFFFAOYSA-N
rxn:3:60580:2089:74826,C=CC[C@@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc(C)cs2)nn1,YVMWFHUVDWNBQE-JRZJBTRGSA-N
rxn:3:49156:6435:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,YSIBUGMRIONZNC-UHFFFAOYSA-N
rxn:1:49435:23629,CC(c1cn(CC23CNC(C2)C3)nn1)n1cc(I)cn1,SPBZFCAJCHUJRP-UHFFFAOYSA-N
rxn:1:59915:31639,Brc1cc(Br)c(Cn2cc([C@H]3C[C@H]4C[C@H]4N3)nn2)s1,BGJIEAAIQIOWCF-FTLITQJKSA-N
rxn:1:59915:32492,Brc1cc(Br)c(Cn2cc(C3CNCCOC3)nn2)s1,NMNUWXPHIJTJRF-UHFFFAOYSA-N
rxn:1:62688:1582,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,ATYICONKMZOJJQ-UHFFFAOYSA-N
rxn:1:63670:12172,NC1(c2cn(Cc3ccc(Br)s3)nn2)CCSC1,NCLSLUHJNROSRL-UHFFFAOYSA-N
rxn:1:59915:23883,OC[C@H]1CNC[C@H]1c1cn(Cc2sc(Br)cc2Br)nn1,CUGUCDQKDWOQOT-HTQZYQBOSA-N
rxn:1:49433:37726,Oc1c(Cl)cc(Cl)cc1-c1cn(C2(CI)CNC2)nn1,IYFHKYIRJMHFPX-UHFFFAOYSA-N
rxn:1:62688:39123,C=CC(O)c1cn(-c2cc(I)cc(I)c2I)nn1,YFQDRCIYHAKYCP-UHFFFAOYSA-N
rxn:1:49433:3168,Oc1c(F)cc(Br)cc1-c1cn(C2(CI)CNC2)nn1,GISPABVKFZVYFM-UHFFFAOYSA-N
rxn:1:59915:22261,Brc1cc(Br)c(Cn2cc(-c3oncc3C3CC3)nn2)s1,BULDBJPIKULSID-UHFFFAOYSA-N
rxn:1:62688:9366,OC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCSC1,AHJVJOUBGVJIEE-UHFFFAOYSA-N
rxn:1:49433:5562,Brc1nc(Br)n(Cc2cn(C3(CI)CNC3)nn2)n1,RMXSVLIDSJQKAP-UHFFFAOYSA-N
rxn:1:62688:28668,CC(C=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,YCXAGZTYNUREST-UHFFFAOYSA-N
rxn:1:62688:12195,CO[C@@H]1CNC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,IOGIIFUZEWSEAG-QPUJVOFHSA-N
rxn:1:59915:3265,CNC(C)Cc1cn(Cc2sc(Br)cc2Br)nn1,PPDVMNUAXIJYIX-UHFFFAOYSA-N
rxn:1:62688:2140,NC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,BTXLXPOLXQODDF-UHFFFAOYSA-N
rxn:1:62688:11719,CC(C)(C=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,VOFPYRUCRGJBPR-UHFFFAOYSA-N
rxn:1:59915:35359,CC(C)(C)C(N)c1cn(Cc2sc(Br)cc2Br)nn1,FLTXXTVEBHHVDV-UHFFFAOYSA-N
rxn:1:62688:1394,OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CSC1,OZLWZUXORGFNBO-UHFFFAOYSA-N
rxn:1:62688:28631,O=C(O)C1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)N1,XBZLLNFOVSMFEG-UHFFFAOYSA-N
rxn:1:59915:23092,CC1(C)CC(N)(c2cn(Cc3sc(Br)cc3Br)nn2)C1,CCUKXRVZHRXAJX-UHFFFAOYSA-N
rxn:1:59915:28683,OC1CNC(c2cn(Cc3sc(Br)cc3Br)nn2)C1,JQDXPDKWZNGVII-UHFFFAOYSA-N
rxn:1:62588:12172,NC1(c2cn(C3CCCC3I)nn2)CCSC1,YBPPWBCLEQKPHL-UHFFFAOYSA-N
rxn:1:62688:28401,COC(CN)c1cn(-c2cc(I)cc(I)c2I)nn1,WEGJZJYGEDSFID-UHFFFAOYSA-N
rxn:3:49156:6427:136556,COCC(C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,GIVVQSFMDBMUCF-UHFFFAOYSA-N
rxn:3:50151:2503:88939,CCC(C)C(C)CNC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,PJHAUGXVLDGTGH-UHFFFAOYSA-N
rxn:3:50151:2503:115581,CSCC(Cc1ccc(C)c(C)c1)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,ZWRDIGSLMBLLRL-UHFFFAOYSA-N
rxn:3:49156:290:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccsc2CF)nn1,LDASCZOXGBDJDC-UHFFFAOYSA-N
rxn:3:50151:38411:96991,CSc1c(NC(=O)c2cc(C)c(C3C(Cn4cc(C5(C)CC5)nn4)C3(F)F)s2)c(=O)c1=O,SKYXJEXAPFXEGY-UHFFFAOYSA-N
rxn:3:49156:6422:132551,COCC(C(=O)NC1(C2CC2(C)C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,XAFTTXOBRLAYFO-UHFFFAOYSA-N
rxn:3:60580:6422:100378,C=CC[C@@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,RMJJZOYBXGZBKO-OXJNMPFZSA-N
rxn:3:60582:6424:106201,C=CC[C@H](C(=O)NC(C)C1(C)CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,JLPORSSNZNLQSV-AWKYBWMHSA-N
rxn:3:49156:6422:78705,COCC(C(=O)N[C@@H]1CCC(C)(C)C1)n1cc(-c2ccc(-c3cccs3)s2)nn1,CZVXQQFDYDMYCF-IURRXHLWSA-N
rxn:3:50151:2503:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,UMTRLAJLGXRDDF-UHFFFAOYSA-N
rxn:3:49156:6422:138838,COCC(C(=O)NC1CCC2CCCC21)n1cc(-c2ccc(-c3cccs3)s2)nn1,DIFLBUCMJYAOMM-UHFFFAOYSA-N
rxn:3:49156:6427:96469,COCC(C(=O)NCC(C)(OC)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,XNAGEKXJVUDWOA-UHFFFAOYSA-N
rxn:3:49156:6422:132856,COCC(C(=O)NC1CC2CCC1CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,JTLZXTRHZNJISC-UHFFFAOYSA-N
rxn:3:60580:37769:129676,C=CC[C@@H](C(=O)N[C@@H]1CCC[C@H]1C(C)C)n1cc(-c2cc3sccc3s2)nn1,WOHOJULYWJBVOJ-UXLLHSPISA-N
rxn:3:49156:6422:74629,CCC(C)C1(NC(=O)C(COC)n2cc(-c3ccc(-c4cccs4)s3)nn2)CC1,ZOQMBZXYNFFDMW-UHFFFAOYSA-N
rxn:3:50151:2503:111263,CSc1cn(CC2C(c3sc(C(=O)N[C@H](C)c4ccsc4)cc3C)C2(F)F)nn1,IZCNWROYAOXQBX-FFKNIBCLSA-N
rxn:3:49156:37769:95210,COCC(C(=O)NC1(CC(C)C)CCC1)n1cc(-c2cc3sccc3s2)nn1,YEXZYXKDKIMWKQ-UHFFFAOYSA-N
rxn:3:50151:2503:116991,CCc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C2CC2)s1,NIYBMHXOFKRUFL-RGKRWLCDSA-N
rxn:3:60582:39372:106201,C=CC[C@H](C(=O)NC(C)C1(C)CC1)n1cc(-c2cc(C)c(C)s2)nn1,PDXGDLPIPUDCRK-BZSJEYESSA-N
rxn:3:50151:2503:85844,CSc1cn(CC2C(c3sc(C(=O)NC(CC(C)CC(C)(C)C)c4ccc(C)o4)cc3C)C2(F)F)nn1,QQWYTJMNCHUHLI-UHFFFAOYSA-N
rxn:3:59990:6422:69450,C[C@H](CC(=O)NC1CC1(C)C1(C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,UJJWUOQXZUPTFO-QDAZHVTCSA-N
rxn:3:50151:2503:120301,CSc1cn(CC2C(c3sc(C(=O)NC(C(C)C)C4CCSCC4)cc3C)C2(F)F)nn1,ZDHIXAUHWIWXHB-UHFFFAOYSA-N
rxn:3:50151:2503:138711,CCC(C)(C)C(Cc1cccs1)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,XGQNDWZIPSKOFL-UHFFFAOYSA-N
rxn:3:41420:12229:142033,CONC(=O)c1ccc(C=CCn2cc(C34CC(C3)C4)nn2)c(C(F)(F)F)c1,XWYWWVORNZNKEV-UHFFFAOYSA-N
rxn:3:60582:2089:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc(C)cs2)nn1,YVMWFHUVDWNBQE-FBMWCMRBSA-N
rxn:3:49156:357:89995,CCC1(CNC(=O)C(COC)n2cc(-c3ccc(C)s3)nn2)COC1,GZHHFKZBETXMFY-UHFFFAOYSA-N
rxn:3:60582:39372:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(C)c(C)s2)nn1,CWEAZLXSYKJYBI-QGZVFWFLSA-N
rxn:3:49156:6422:86058,CCC1CCCC1NC(=O)C(COC)n1cc(-c2ccc(-c3cccs3)s2)nn1,KOKWKUHBMXULLG-UHFFFAOYSA-N
rxn:3:49156:6422:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JHBCKXNERTWQSU-UHFFFAOYSA-N
rxn:3:49156:6422:76867,CCCC1(CNC(=O)C(COC)n2cc(-c3ccc(-c4cccs4)s3)nn2)CC1,SPRWDWRKMBDQHJ-UHFFFAOYSA-N
rxn:3:60580:37769:93076,C=CC[C@@H](C(=O)NC(C)C(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,PDZGUGHEYYTWBC-RUINGEJQSA-N
rxn:3:50151:2503:80336,CSc1cn(CC2C(c3sc(C(=O)NC4(CC5CCC5)CC4)cc3C)C2(F)F)nn1,LBQCCHKMCZUWFR-UHFFFAOYSA-N
rxn:3:60580:37769:66277,C=CC[C@@H](C(=O)NC(C)C(C)CC)n1cc(-c2cc3sccc3s2)nn1,WHEFSTMQXBWAJB-PIMMBPRGSA-N
rxn:3:60582:6422:132336,C=CC[C@H](C(=O)NC1CC2CC1C1CC21)n1cc(-c2ccc(-c3cccs3)s2)nn1,HTAYLPMYCBUGHD-IJNOCJQWSA-N
rxn:3:51871:39395:119221,Cc1cc(C)cc(C2(NC(=O)c3sccc3C3CC3CCn3cc(-c4cncs4)nn3)CCCCCC2)c1,ASZHVSPWHCECDX-UHFFFAOYSA-N
rxn:3:49156:37769:124975,COCC(C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,CAXLPXNVROTIHQ-HKALDPMFSA-N
rxn:3:49156:2089:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(C)cs2)nn1,CKGGKGZRVKOTEI-UHFFFAOYSA-N
rxn:3:60582:6422:100378,C=CC[C@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,RMJJZOYBXGZBKO-OXQOHEQNSA-N
rxn:4:195712:225311,NS(=O)(=O)c1c(Cl)ccc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)c1F,RBSTZSDWOSBSBC-UHFFFAOYSA-N
rxn:4:178742:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(C(=O)C(F)F)c2F)ccc1Cl,LLSMZOYFVZLGBZ-UHFFFAOYSA-N
rxn:4:220564:228240,O=[N+]([O-])c1nc(-c2ccc(-c3cccs3)s2)n[nH]1,LZHYPUPBPAMCRA-UHFFFAOYSA-N
rxn:4:195713:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(S(N)(=O)=O)c(Cl)cc1F,SNBOWVMXZUAFRN-UHFFFAOYSA-N
rxn:4:220564:223279,O=[N+]([O-])c1nc(-c2cnc(C3CCCN3)nc2)n[nH]1,QNHXAXXRXAXAAT-UHFFFAOYSA-N
rxn:4:191775:223385,COc1c(-c2cc(C=NO)ccc2Cl)cc(F)cc1[N+](=O)[O-],STBTUAHFRPRQDQ-UHFFFAOYSA-N
rxn:4:191775:223386,COc1c(-c2cc(/C=N/O)ccc2Cl)cc(F)cc1[N+](=O)[O-],STBTUAHFRPRQDQ-REZTVBANSA-N
rxn:4:178777:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c(C(=O)C(F)(F)F)c2Cl)c1F,AEYNYZLVNBOKBL-UHFFFAOYSA-N
rxn:4:195679:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)cc(S(N)(=O)=O)c1,BOHGKZGQEVHXKZ-UHFFFAOYSA-N
rxn:4:178744:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(F)cc(C(=O)C(F)F)c2)ccc1Cl,IXNRNRNVKCNWFA-UHFFFAOYSA-N
rxn:4:196180:225311,Cc1cc(S(N)(=O)=O)c(F)cc1-c1cc(C(F)(F)F)c(C2CC2)cc1Cl,CCAFVZFLYPVBOL-UHFFFAOYSA-N
rxn:4:220564:228306,CC(C)Sc1ncc(-c2n[nH]c([N+](=O)[O-])n2)cn1,RMIXXHJNMOQBSJ-UHFFFAOYSA-N
rxn:4:178768:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)ccc1Cl,NZKRGXQTBQRGIE-UHFFFAOYSA-N
rxn:4:188069:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(OCC#N)c(Cl)c2)ccc1Cl,YRIVCPGOKZJRSZ-UHFFFAOYSA-N
rxn:4:221576:229079,N#CCn1nc([N+](=O)[O-])nc1-c1csc(C2CC2)n1,DJVQKWUWVJWJAJ-UHFFFAOYSA-N
rxn:4:221576:229316,Cc1csc(-c2nc([N+](=O)[O-])nn2CC#N)n1,UWBMZHLFQROEJE-UHFFFAOYSA-N
rxn:4:181238:224302,CC(=O)c1c(F)ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1F,SNRYLZCQQZBRDP-UHFFFAOYSA-N
rxn:4:178742:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(C(=O)C(F)F)c2F)c1F,AQDCZDWZANLITO-UHFFFAOYSA-N
rxn:4:215391:228240,NS(=O)(=O)c1ncc(-c2ccc(-c3cccs3)s2)cc1[N+](=O)[O-],PHNJVGSQXGNEDH-UHFFFAOYSA-N
rxn:4:181231:224652,CC(=O)c1cc(Cl)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1F,KQHNYFLLOCWILN-UHFFFAOYSA-N
rxn:4:192729:227794,COc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c(C)cc1S(N)(=O)=O,BFZAOYROHMMWRB-UHFFFAOYSA-N
rxn:4:220564:229316,Cc1csc(-c2n[nH]c([N+](=O)[O-])n2)n1,OIXJQIUJWXCSOU-UHFFFAOYSA-N
rxn:4:188596:229123,CCOc1c(-c2cc(Cl)ncc2C)cc(Cl)cc1[N+](=O)[O-],DAUFDYDBSLQRHC-UHFFFAOYSA-N
rxn:4:178741:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)c(C(=O)C(F)F)c2)ccc1Cl,OXRMASJPTGJLQN-UHFFFAOYSA-N
rxn:4:181226:224652,CC(=O)c1c(Cl)ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1F,CMYCDWQIXJDMOJ-UHFFFAOYSA-N
rxn:4:188071:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)cc(OCC#N)c2)c1F,LDNKYQFDQFMFTQ-UHFFFAOYSA-N
rxn:4:218326:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(C)ccc2[nH]nnc12,KTAKLNCVNGISHR-UHFFFAOYSA-N
rxn:4:194969:227798,N#Cc1cc(Cl)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1F,YNFBYFFMLVKLGK-UHFFFAOYSA-N
rxn:4:195711:227118,Cc1c(-c2cc(Cl)c(S(N)(=O)=O)cc2F)cc(Cl)cc1C1CC1,UDTPSUQEIHGQSR-UHFFFAOYSA-N
rxn:4:221576:229310,Cc1nc(-c2nc([N+](=O)[O-])nn2CC#N)cs1,OWODJWSDDAKWLH-UHFFFAOYSA-N
rxn:4:218070:227454,Clc1cc2[nH]nc(-c3cc4sc5ccsc5c4s3)c2cn1,DHXAENLFJYUQOZ-UHFFFAOYSA-N
rxn:4:196183:225311,Cc1cc(F)c(S(N)(=O)=O)cc1-c1cc(C(F)(F)F)c(C2CC2)cc1Cl,ZCNZRECZLQQNPG-UHFFFAOYSA-N
rxn:4:221576:229236,COc1csc(-c2nc([N+](=O)[O-])nn2CC#N)c1,UWNOWUCUGNBOPG-UHFFFAOYSA-N
rxn:4:194989:227798,N#Cc1cc(F)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1,LGALRPIPCSZZRN-UHFFFAOYSA-N
rxn:4:188596:229096,CCOc1c(-c2cc(C)cnc2Cl)cc(Cl)cc1[N+](=O)[O-],VUOICKJJMUONCT-UHFFFAOYSA-N
rxn:4:181224:224652,CC(=O)c1cc(Cl)c(F)cc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,VALXTZGDKRFPDM-UHFFFAOYSA-N
rxn:4:195251:228384,O=[N+]([O-])c1c(F)cc(F)c(-c2ccc(-c3nccs3)s2)c1F,MLJHFFDNXIXVFZ-UHFFFAOYSA-N
rxn:4:181241:224652,CC(=O)c1cc(F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1F,LZPXSHHYBOJLCQ-UHFFFAOYSA-N
rxn:4:220564:225121,O=[N+]([O-])c1nc(-c2cnc(SCc3ccccc3)nc2)n[nH]1,YFAODDHVMUFCAL-UHFFFAOYSA-N
rxn:4:215440:227454,C[C@@H](N=[N+]=[N-])c1ccc(F)c(-c2cc3sc4ccsc4c3s2)c1,XRURWJIRDWTVEN-MRVPVSSYSA-N
rxn:4:195711:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(Cl)c(S(N)(=O)=O)cc1F,ZZAWQPQRWRCIQJ-UHFFFAOYSA-N
rxn:4:194992:227798,N#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1F,UODHEQHHLZKSCW-UHFFFAOYSA-N
rxn:4:191769:227989,CC#Cc1ccc(F)c(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c1,UPQYGLQUYSKROR-UHFFFAOYSA-N
rxn:4:220837:226337,N#Cc1cc(C2CC2)cc(-c2c[nH]c3ncnc(C#N)c23)c1Cl,QZPUOXQMGZJPJG-UHFFFAOYSA-N
rxn:4:220564:225941,O=[N+]([O-])c1nc(-c2cnc(C3CC3)c(C(F)(F)F)c2)n[nH]1,NSZUEGLTUYHLQJ-UHFFFAOYSA-N
rxn:4:195713:227100,Cc1cc(C2CC2)cc(F)c1-c1cc(S(N)(=O)=O)c(Cl)cc1F,CYRNXHUQGZEZQS-UHFFFAOYSA-N
rxn:4:178788:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2c(F)cc(F)c(C(=O)C(F)(F)F)c2F)ccc1Cl,NTZUDJUYMJLSTC-UHFFFAOYSA-N
rxn:4:220564:229310,Cc1nc(-c2n[nH]c([N+](=O)[O-])n2)cs1,LVLCHVDDHDTOBN-UHFFFAOYSA-N
rxn:4:192236:227111,COc1cc(Cl)c(S(N)(=O)=O)cc1-c1c(C)cc(C2CC2)cc1Cl,AIBKXTGZGBLLFN-UHFFFAOYSA-N
rxn:4:220564:228386,O=[N+]([O-])c1nc(-c2cc(-c3nccs3)cs2)n[nH]1,CZAZSBHBBVSBSS-UHFFFAOYSA-N
rxn:4:188159:229195,O=[N+]([O-])c1cc(F)cc(-c2ccc(F)nc2Cl)c1OC(F)F,CGGQVAOFXMSFJR-UHFFFAOYSA-N
rxn:4:218227:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2c(Cl)ncnc2n1,LCTNOOGZTQINBU-UHFFFAOYSA-N
rxn:4:178741:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c(C(=O)C(F)F)c2)c1F,ARSVUMORJIYWIR-UHFFFAOYSA-N
rxn:4:178768:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c1F,KSTDTACXZAOHOU-UHFFFAOYSA-N
rxn:4:194969:227795,N#Cc1cc(Cl)c(-c2ccc(F)c([N+](=O)[O-])c2F)cc1F,PQXCRMCUZSCLEI-UHFFFAOYSA-N
rxn:4:216433:228230,Cc1c([N+](=O)[O-])n[nH]c1-c1cnc(C2CC2)c(Cl)c1,DLLNKSHYIRVVFL-UHFFFAOYSA-N
rxn:4:195608:226043,COc1c(F)cc(Cl)c(-c2cc(C)cc([N+](=O)[O-])c2Cl)c1[N+](=O)[O-],HEJLGBSMTOFKQI-UHFFFAOYSA-N
rxn:4:192602:227454,O=C1CSC(=O)N1Cc1ccc(-c2cc3sc4ccsc4c3s2)cc1,DAPHSBKBXGTFKT-UHFFFAOYSA-N
rxn:4:211349:227454,Clc1ncnc2c(-c3cc4sc5ccsc5c4s3)coc12,GGOMXQOBXVDJDW-UHFFFAOYSA-N
rxn:4:178736:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2)ccc1Cl,QSKBXHYTFGZDBN-UHFFFAOYSA-N
rxn:4:220564:227999,CC(C)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(F)c1,UFIKGSCYOKZIEG-UHFFFAOYSA-N
rxn:4:178736:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)c(C(=O)C(F)F)c2)c1F,RBHUHVUSIXDZMV-UHFFFAOYSA-N
rxn:4:181228:224302,CC(=O)c1c(F)ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1Cl,FVUJOEHECKFJGT-UHFFFAOYSA-N
rxn:4:220569:229271,COc1cc(-c2nc([N+](=O)[O-])nn2C)sn1,UMZJLWIMWQJKDK-UHFFFAOYSA-N
rxn:4:195715:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(F)c(S(N)(=O)=O)cc1F,QURFRRROHRWUAQ-UHFFFAOYSA-N
rxn:4:188069:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(OCC#N)c(Cl)c2)c1F,CJRSOQOLAPCHDL-UHFFFAOYSA-N
rxn:4:195713:226923,Cc1cc(C2CC2)c(C)cc1-c1cc(S(N)(=O)=O)c(Cl)cc1F,BZDLSJUKDJXWKH-UHFFFAOYSA-N
rxn:4:215391:226143,Cc1cc(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)cc(C)c1OC(C)C,LFVFAFCLZDDZQY-UHFFFAOYSA-N
rxn:4:192237:227111,COc1cc(-c2c(C)cc(C3CC3)cc2Cl)c(F)cc1S(N)(=O)=O,DFOKQCFWRYUWLE-UHFFFAOYSA-N
rxn:4:181238:224652,CC(=O)c1c(F)ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1F,XEZRSXKUWNJLPL-UHFFFAOYSA-N
rxn:4:218439:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(C)[nH]c2c(Cl)ncnc12,YAMSKUNROVCZPK-UHFFFAOYSA-N
rxn:4:188596:229101,CCOc1c(-c2c(C)ccnc2Cl)cc(Cl)cc1[N+](=O)[O-],IOQNRYAOYKVZGO-UHFFFAOYSA-N
rxn:4:194989:227787,N#Cc1cc(F)c(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c(Cl)c1,DJEUXSBGZFJJAJ-UHFFFAOYSA-N
rxn:4:220564:228009,O=[N+]([O-])c1nc(-c2ccc(C3CC3)c(F)c2)n[nH]1,XSEZZNKCCCWDHJ-UHFFFAOYSA-N
rxn:4:210290:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3ncc([N+](=O)[O-])c(Cl)c3c2)c1[N+](=O)[O-],UAUAUFLKRPNLKS-UHFFFAOYSA-N
rxn:4:208003:227454,N#Cc1ccc(-c2cc3sc4ccsc4c3s2)[nH]1,KRXLARCHQNMHSX-UHFFFAOYSA-N
rxn:4:188596:229127,CCOc1c(-c2cncc(Cl)c2C)cc(Cl)cc1[N+](=O)[O-],FJDLTACTPFEZIZ-UHFFFAOYSA-N
rxn:4:191769:228331,CCOc1nccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c1Cl,RJYPIUISPOEYMI-UHFFFAOYSA-N
rxn:4:188596:229060,CCOc1c(-c2ccc(C#N)nc2)cc(Cl)cc1[N+](=O)[O-],YPLBLYIQSNNNPX-UHFFFAOYSA-N
rxn:4:195714:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)cc(S(N)(=O)=O)c1F,MZDODKFNKGQVLX-UHFFFAOYSA-N
rxn:4:221576:229234,CSc1ccc(-c2nc([N+](=O)[O-])nn2CC#N)s1,DZILMQFIACXILM-UHFFFAOYSA-N
rxn:4:216390:228230,FC(F)(F)c1nc(-c2cnc(C3CC3)c(Cl)c2)n[nH]1,BFKJUHPZDMAIPC-UHFFFAOYSA-N
rxn:4:181080:226043,COc1c(F)cc(Cl)c(-c2ccc(SC)cc2Cl)c1[N+](=O)[O-],RCYSJQCOKNPNDQ-UHFFFAOYSA-N
rxn:4:194989:227795,N#Cc1cc(F)c(-c2ccc(F)c([N+](=O)[O-])c2F)c(Cl)c1,QXLKXVIBZPSPNO-UHFFFAOYSA-N
rxn:4:196180:228004,Cc1cc(S(N)(=O)=O)c(F)cc1-c1ccc(C2CC2)c(Cl)c1,MQORKBORMIRPSP-UHFFFAOYSA-N
rxn:4:195673:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(S(N)(=O)=O)c(Cl)c1,UWRLBWOFBZICQE-UHFFFAOYSA-N
rxn:4:178738:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)ccc2C(=O)C(F)F)ccc1Cl,XMSJATDSCVGOSX-UHFFFAOYSA-N
rxn:4:195712:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(Cl)c(S(N)(=O)=O)c1F,AXGAYRNFPUUVRH-UHFFFAOYSA-N
rxn:4:210291:226043,COc1c(F)cc(Cl)c(-c2cc3c(Cl)c([N+](=O)[O-])cnc3cc2F)c1[N+](=O)[O-],INFHHVORDRCBIE-UHFFFAOYSA-N
rxn:4:220564:226329,N#CC1(c2ccc(-c3n[nH]c([N+](=O)[O-])n3)cc2F)CC1,BBQDSOSXKPDPAN-UHFFFAOYSA-N
rxn:4:220564:228201,O=[N+]([O-])c1nc(-c2cnc(C3CCC3)nc2)n[nH]1,YUDUBWBCGRPKLP-UHFFFAOYSA-N
rxn:4:195716:225311,NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)c(F)cc1F,HNASUASKABBLRH-UHFFFAOYSA-N
rxn:4:195707:225815,NS(=O)(=O)c1cc(Cl)c(-c2ccc(C3CC3)cc2C(F)(F)F)cc1F,QLIQQNJLBIDKAY-UHFFFAOYSA-N
rxn:4:221576:229237,CSc1cc(-c2nc([N+](=O)[O-])nn2CC#N)cs1,LDKJLXHGHZBXDE-UHFFFAOYSA-N
rxn:4:178768:224654,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)ccc1F,ODQIZJFPTHMZDC-UHFFFAOYSA-N
rxn:4:220571:229313,Cc1cc(-c2nn(C)nc2[N+](=O)[O-])sn1,MUSRKOKYVLECJY-UHFFFAOYSA-N
rxn:4:215391:225503,NS(=O)(=O)c1ncc(-c2ccc(-c3ccccc3Cl)cc2)cc1[N+](=O)[O-],NOJOOUXFRHPANR-UHFFFAOYSA-N
rxn:4:215320:227454,N#Cc1ncc([N+](=O)[O-])cc1-c1cc2sc3ccsc3c2s1,MNOAPAQJGZAAEI-UHFFFAOYSA-N
rxn:4:195724:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(F)c(S(N)(=O)=O)c(F)c1,XXXSZHMFKWHDIO-UHFFFAOYSA-N
rxn:4:198754:226043,COc1c(F)cc(Cl)c(-c2cc3cnccc3cc2Cl)c1[N+](=O)[O-],QRFIBRKZDMTQPY-UHFFFAOYSA-N
rxn:4:181848:226043,COc1c(F)cc(Cl)c(-c2cccc([Si](C)(C)C)c2Cl)c1[N+](=O)[O-],PXUXICWOOIVOBN-UHFFFAOYSA-N
rxn:4:195674:225311,NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)ccc1Cl,LJMAIRYPJVTEBD-UHFFFAOYSA-N
rxn:4:218144:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(F)cc2nn[nH]c12,WTVIWXUOUZTULX-UHFFFAOYSA-N
rxn:4:215391:228262,COc1c(-c2cnc(S(N)(=O)=O)c([N+](=O)[O-])c2)ccc(C)c1Cl,CPRDKWXLUVGPNG-UHFFFAOYSA-N
rxn:4:218412:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cn2ncnc2c(Cl)c1C,NEBXXFCHFFYALP-UHFFFAOYSA-N
rxn:4:188071:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)cc(OCC#N)c2)ccc1Cl,YNXOZMBHXCFVBG-UHFFFAOYSA-N
rxn:3:60580:37769:71657,C=CC[C@@H](C(=O)NC(C)C(CC)CC)n1cc(-c2cc3sccc3s2)nn1,SPNJTXJCWICRCZ-VYIIXAMBSA-N
rxn:3:49156:39336:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2sccc2C)nn1,CKMUIEBKYZHYGH-UHFFFAOYSA-N
rxn:3:50151:2503:99280,COc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)cc1C,AMINERNZVCHDNM-UHFFFAOYSA-N
rxn:3:50151:2503:133099,COc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)cc1C,AMINERNZVCHDNM-JHJOLFGTSA-N
rxn:3:50151:2503:68542,CCCC(NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(C)c(OC)c1,MEQGDGWMQRVIFQ-UHFFFAOYSA-N
rxn:3:61918:6424:71126,COC(C)[C@H](C)NC(=O)[C@H](CCSC)n1cc(-c2ccc(-c3nccs3)s2)nn1,MWSZTNVALZDPGK-YOYPFHDYSA-N
rxn:3:49156:6435:136556,COCC(C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2cc(-c3cccs3)cs2)nn1,PWBATRSSIIMTPG-UHFFFAOYSA-N
rxn:3:49156:6422:97308,COCC(C(=O)NCC1CC1(C)C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JPDYCKHMPKFZRN-UHFFFAOYSA-N
rxn:3:49156:6422:131978,COCC(C(=O)N[C@H]1CC12CCCCC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,SXPUFPPBKNTIOF-FZCLLLDFSA-N
rxn:3:50151:2503:102174,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](CC(C)C)c4cccs4)cc3C)C2(F)F)nn1,RSWSHBGEPUOLCT-HVEKOLDVSA-N
rxn:3:49156:6422:138302,COCC(C(=O)NC1CC12CC(C)(C)C2)n1cc(-c2ccc(-c3cccs3)s2)nn1,CGHURBPLFAOBNU-UHFFFAOYSA-N
rxn:3:50151:2503:134602,COc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,WFPOVRVLBZWQSF-UHFFFAOYSA-N
rxn:3:60580:2089:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(C)cs2)nn1,XLXWDGNPRNFGQK-SFHVURJKSA-N
rxn:3:50151:2503:77407,COc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)c(C)c1,PNTBVGYAZMHLQV-UHFFFAOYSA-N
rxn:3:49156:6422:118408,COCC(C(=O)NC1(C2CC2)CCCC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,KBCTUCPTIMAUBL-UHFFFAOYSA-N
rxn:3:60582:6427:100378,C=CC[C@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,IWPVLLDHWANRLC-YLJYHZDGSA-N
rxn:3:61930:6422:95686,CSCC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JFSVNAYLJIJCAD-LEOMRAHMSA-N
rxn:3:60582:6438:100378,C=CC[C@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2cc(-c3ccsc3)cs2)nn1,FGQGQJRFSLPSNE-UYAOXDASSA-N
rxn:3:50151:2503:79909,CCC[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(C)c(OC)c1,MEQGDGWMQRVIFQ-WUZYXKQASA-N
rxn:3:60580:6438:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,HRRRHBGRDBGEFP-QLOJAFMTSA-N
rxn:3:50151:2503:114176,CCc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)s1,VGWREROFRYRLDI-UHFFFAOYSA-N
rxn:3:50151:2503:74141,COc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,WFPOVRVLBZWQSF-QVHXHXEWSA-N
rxn:3:60582:2089:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(C)cs2)nn1,XLXWDGNPRNFGQK-GOSISDBHSA-N
rxn:3:50151:2503:113045,COc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,WFPOVRVLBZWQSF-INXVGGANSA-N
rxn:3:50151:2503:103565,CSc1cn(CC2C(c3sc(C(=O)NC(CCC(C)(C)C)C4CCCC4)cc3C)C2(F)F)nn1,YAQARGSBLPTOOO-UHFFFAOYSA-N
rxn:3:50151:2503:67525,CCc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)s1,VGWREROFRYRLDI-ZJKHUDDUSA-N
rxn:3:61930:6424:71126,COC(C)[C@H](C)NC(=O)[C@@H](CCSC)n1cc(-c2ccc(-c3nccs3)s2)nn1,MWSZTNVALZDPGK-RMTCENKZSA-N
rxn:3:50151:2503:104029,CSc1cn(CC2C(c3sc(C(=O)NC(C4CCSCC4)C4(C)CC4)cc3C)C2(F)F)nn1,ALPDAYTUAHMJQT-UHFFFAOYSA-N
rxn:3:49156:39443:94447,CCC(CCC1C2CC3CC(C2)CC1C3)NC(=O)C(COC)n1cc(-c2ccns2)nn1,JACIWCGLYFYBAG-UHFFFAOYSA-N
rxn:3:50151:2503:73597,COc1cc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)ccc1C,KCAVJMXJQTYLKG-IVXJCAOYSA-N
rxn:3:49156:6424:91797,COCC(C(=O)NCC(C)(SC)C1CC1)n1cc(-c2ccc(-c3nccs3)s2)nn1,ZBFMGCIJRYNDLE-UHFFFAOYSA-N
rxn:3:50151:2503:138053,COc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C2(C)CC2)c(C)c1,GLQPWERDUDDTIE-UHFFFAOYSA-N
rxn:3:60580:6427:100378,C=CC[C@@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2ccc(-c3ccsc3)s2)nn1,IWPVLLDHWANRLC-FXAWDEMLSA-N
rxn:3:50151:2503:90089,CCc1cscc1NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,MQSUDACTABQWOS-UHFFFAOYSA-N
rxn:3:49821:2503:117371,CSc1cn(CC2C(c3ccc(C(=O)NC(C)CC4CCCC4)s3)C2(F)F)nn1,ROLDRYFUPHLOFK-UHFFFAOYSA-N
rxn:3:55586:2503:117371,CSc1cn(CC2CC2c2sc(C(=O)NC(C)CC3CCCC3)cc2C)nn1,CIFUJVLHECSRHC-UHFFFAOYSA-N
rxn:3:50151:2503:114965,COc1cc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)ccc1C,KCAVJMXJQTYLKG-UHFFFAOYSA-N
rxn:3:52219:37782:88237,CSc1cccc(F)c1-c1cn(CCC2CC2c2sc(C(=O)NOC3CC3)cc2C)nn1,DJLDLHAHNYTHQM-UHFFFAOYSA-N
rxn:3:60582:37769:93076,C=CC[C@H](C(=O)NC(C)C(C1CC1)C1CC1)n1cc(-c2cc3sccc3s2)nn1,PDZGUGHEYYTWBC-LRHAYUFXSA-N
rxn:3:50151:2503:105514,COc1cc(C)c(CC2(NC(=O)c3cc(C)c(C4C(Cn5cc(SC)nn5)C4(F)F)s3)CC2)cc1C,UVBVAUZGBZFPDC-UHFFFAOYSA-N
rxn:3:50151:2503:98057,CCc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)s1,VGWREROFRYRLDI-FFYTWODTSA-N
rxn:3:50151:2503:136731,COc1cc([C@H](CC2CC2)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)ccc1C,ABRLBRZSXLYWPZ-KPRXVCGWSA-N
rxn:1:62688:2462,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,MTOVZDCCMWXLKD-UHFFFAOYSA-N
rxn:1:59915:7782,CC(C)[C@H](N)c1cn(Cc2sc(Br)cc2Br)nn1,FZKYGNAIEXEZMC-NSHDSACASA-N
rxn:1:59915:7755,CC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCN1,NPFRFFIUFRLHDB-UHFFFAOYSA-N
rxn:1:62688:3870,CC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCNC1,VZTNNHUYQKPXCF-UHFFFAOYSA-N
rxn:1:59915:28697,O[C@H]1CN[C@H](c2cn(Cc3sc(Br)cc3Br)nn2)C1,JQDXPDKWZNGVII-SVRRBLITSA-N
rxn:1:64149:12172,NC1(c2cn(Cc3ccc(I)cc3)nn2)CCSC1,SHJTVJCVSUTBAW-UHFFFAOYSA-N
rxn:1:59915:3870,CC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCNC1,IUNNPSQGOJTDSI-UHFFFAOYSA-N
rxn:1:62688:9772,CC(=O)NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,WQMJDKPPCJRJRJ-UHFFFAOYSA-N
rxn:1:63670:28698,CO[C@H]1CN[C@H](c2cn(Cc3ccc(Br)s3)nn2)C1,BXBJDSXZXJXMIG-SCZZXKLOSA-N
rxn:1:62688:35359,CC(C)(C)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,HAJAGGAZRDUZCB-UHFFFAOYSA-N
rxn:1:65438:2058,NC1(c2cn(Cc3ccc(I)c(Cl)c3)nn2)CCOC1,SXTLFBSPWZCMDY-UHFFFAOYSA-N
rxn:1:59915:2457,O=CC1(Cc2cn(Cc3sc(Br)cc3Br)nn2)CCCC1,HRPOHCHOCAVJOS-UHFFFAOYSA-N
rxn:1:49432:23629,CC(c1cn(C2(CI)CCNC2)nn1)n1cc(I)cn1,ROYIBJZEOWYPSN-UHFFFAOYSA-N
rxn:1:62688:2524,S=C=NCCc1cn(-c2cc(I)cc(I)c2I)nn1,BXDUYYLPNLORML-UHFFFAOYSA-N
rxn:1:49433:32306,Clc1cc(I)n(Cc2cn(C3(CI)CNC3)nn2)n1,IGUVBBZRFXWNJO-UHFFFAOYSA-N
rxn:1:49432:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2(CI)CCNC2)nn1,CWIBMOCLGWGVTN-UHFFFAOYSA-N
rxn:1:59915:12256,NCC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCC1,AHLJNTKBIMIIIN-UHFFFAOYSA-N
rxn:1:59915:12253,NC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCC(F)(F)CC1,BBILWIUCDUZYTN-UHFFFAOYSA-N
rxn:1:59931:6349,O=C(Cl)OC1(c2cn(-c3ccc(Br)c(Cl)c3Cl)nn2)CCCC1,JXMPYVMRYLCHHL-UHFFFAOYSA-N
rxn:1:62688:2081,CCC(C)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,JFOBLEYBVZOWOZ-UHFFFAOYSA-N
rxn:1:62688:23883,OC[C@H]1CNC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,UNBPULGKSINGJU-VXNVDRBHSA-N
rxn:1:59915:24172,C[C@H]1CNC[C@@H]1c1cn(Cc2sc(Br)cc2Br)nn1,BXMUOHHMAZKCFI-YUMQZZPRSA-N
rxn:1:59912:12172,NC1(c2cn(Cc3cc(Br)cnc3Br)nn2)CCSC1,HMAXSTDDSKCOJZ-UHFFFAOYSA-N
rxn:1:63757:12172,NC1(c2cn(Cc3ccc(Cl)s3)nn2)CCSC1,BUZPYFYOKMPNBO-UHFFFAOYSA-N
rxn:1:62688:7079,O=C1OCC(c2cn(-c3cc(I)cc(I)c3I)nn2)O1,CQILXQNBRKPFKG-UHFFFAOYSA-N
rxn:1:62688:2482,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,WCTSULHKVNSOIV-UHFFFAOYSA-N
rxn:1:62688:11720,CC(C)(CN)Cc1cn(-c2cc(I)cc(I)c2I)nn1,ZFVBXNOYONNMAG-UHFFFAOYSA-N
rxn:1:63670:23883,OC[C@H]1CNC[C@H]1c1cn(Cc2ccc(Br)s2)nn1,DZPDNIRULXGAMZ-PSASIEDQSA-N
rxn:1:62688:12166,COC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCNC1,ILGWPVQGCCKTSV-UHFFFAOYSA-N
rxn:1:59915:8701,CC1(C)CNC1c1cn(Cc2sc(Br)cc2Br)nn1,ZIMQBBGCXWTBCP-UHFFFAOYSA-N
rxn:1:62649:31138,O=c1[nH]ncc(-n2cc(-c3nnc(Br)s3)nn2)c1Br,JVGQRDUWDBFYQB-UHFFFAOYSA-N
rxn:1:59915:7831,CC1(c2cn(Cc3sc(Br)cc3Br)nn2)COCCN1,GFXGLXWUASZUSH-UHFFFAOYSA-N
rxn:1:59915:23888,FC[C@H]1CNC[C@H]1c1cn(Cc2sc(Br)cc2Br)nn1,BGIYQXVATCWLRV-JGVFFNPUSA-N
rxn:1:59915:28514,CNC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCC1,ZBVLEOVZFMRWDP-UHFFFAOYSA-N
rxn:1:59915:13973,CNC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCOCC1,FPLZFHWJSMJUKH-UHFFFAOYSA-N
rxn:1:60111:12172,NC1(c2cn(I)nn2)CCSC1,AQWSMQVEXPPCPS-UHFFFAOYSA-N
rxn:1:62688:5943,CC(Oc1cncc(C(=O)O)n1)c1cn(-c2cc(I)cc(I)c2I)nn1,ZSVWZGRNKVSXRA-UHFFFAOYSA-N
rxn:3:49156:6422:126024,CC[C@@H]1CCC[C@H]1NC(=O)C(COC)n1cc(-c2ccc(-c3cccs3)s2)nn1,KOKWKUHBMXULLG-BLBXNVQISA-N
rxn:3:60582:37769:129676,C=CC[C@H](C(=O)N[C@@H]1CCC[C@H]1C(C)C)n1cc(-c2cc3sccc3s2)nn1,WOHOJULYWJBVOJ-ZMSDIMECSA-N
rxn:3:50151:2503:139582,COc1cccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)c1C,JXXPGGRTDTZJHZ-JHJOLFGTSA-N
rxn:3:50151:2503:81736,CCc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)CC)s1,JYIMFMKVGIOFLT-XUBNOUTHSA-N
rxn:3:59820:2092:137857,CC(c1cn(-c2cc(C(=O)NC(c3ccco3)C3CCCCCC3)cc(C(F)(F)F)c2)nn1)C1CC1,NCMUGLQCGSCUEW-UHFFFAOYSA-N
rxn:3:50151:2503:120930,CSc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,BUOULKKPBGOEIV-INXVGGANSA-N
rxn:3:60582:6422:74932,C=CC[C@H](C(=O)NC1CC1(C)CC)n1cc(-c2ccc(-c3cccs3)s2)nn1,PITAGQSBCBLXEH-BSFYPJFYSA-N
rxn:3:60580:39372:93942,C=CC[C@@H](C(=O)NC(C)C1CCC1)n1cc(-c2cc(C)c(C)s2)nn1,FRKXVPQTYMEEOB-RUINGEJQSA-N
rxn:3:49156:6427:70519,COCC(C(=O)NC(C)(COC)C1CC1)n1cc(-c2ccc(-c3ccsc3)s2)nn1,BYAFOENMFOFOIS-UHFFFAOYSA-N
rxn:3:59990:6422:85833,C[C@H](CC(=O)NC1(C(C)(C)C)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,DABACTLXUPKVPU-CQSZACIVSA-N
rxn:3:60580:6427:137152,C=CC[C@@H](C(=O)NC1CCCC2C(F)C12)n1cc(-c2ccc(-c3ccsc3)s2)nn1,NXNQBAJCBFRGDU-YZFPHPHVSA-N
rxn:3:49156:6422:97007,COCC(C(=O)NCC(C)C1CCC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,RMYVAWFAOAPADH-UHFFFAOYSA-N
rxn:3:49115:6422:129998,COC(Cn1cc(-c2ccc(-c3cccs3)s2)nn1)C(=O)NC1CCCC1C1CC1,BKDAUBXJUSGWOI-UHFFFAOYSA-N
rxn:3:50151:2503:66078,COc1cc([C@@H](CC2CC2)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)ccc1C,ABRLBRZSXLYWPZ-FVRICEFQSA-N
rxn:3:50151:2503:116544,CSCC(CCC(C)(C)C)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,NOZBSENNLOGEFO-UHFFFAOYSA-N
rxn:3:60582:39372:99519,C=CC[C@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2cc(C)c(C)s2)nn1,VMGRQSQTMKIJEM-PUJMQQBBSA-N
rxn:3:50151:2503:106754,CSc1cn(CC2C(c3sc(C(=O)NC4CCCC4C(C)C)cc3C)C2(F)F)nn1,BHAHHHFJMPOMDD-UHFFFAOYSA-N
rxn:3:49156:34501:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2ccc(F)s2)nn1,SUWZXLDGSJBYIV-UHFFFAOYSA-N
rxn:3:50151:2503:131640,CSc1cn(CC2C(c3sc(C(=O)NC4(c5cccs5)CCC(C(C)(C)C)CC4)cc3C)C2(F)F)nn1,GSMJYGGBVOFLTF-UHFFFAOYSA-N
rxn:3:60580:6422:133335,C=CC[C@@H](C(=O)NC1C2CCC(C2)C1F)n1cc(-c2ccc(-c3cccs3)s2)nn1,AMTXNZQVYZSULP-GYPVJQQHSA-N
rxn:3:50151:2503:80692,COc1cccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)c1C,JXXPGGRTDTZJHZ-UHFFFAOYSA-N
rxn:3:60582:357:119381,C=CC[C@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2ccc(C)s2)nn1,DBEHJDDCIGEBFN-JGGQBBKZSA-N
rxn:3:50151:2503:105272,CSc1cn(CC2C(c3sc(C(=O)NC(CC(C)(C)C)c4ccc(C)o4)cc3C)C2(F)F)nn1,AWOJNGCRMFULDI-UHFFFAOYSA-N
rxn:3:50151:2503:124709,COc1cc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)ccc1C,KCAVJMXJQTYLKG-JHJOLFGTSA-N
rxn:3:59820:12191:113646,CCONC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,PSUWIHXGDRWTKO-UONOGXRCSA-N
rxn:3:59820:39535:113646,CCONC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,JRFAYIRLPDYVCV-UHFFFAOYSA-N
rxn:3:50151:2503:75523,COc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C2(C)CC2)cc1C,FMOLEOFSUZESFD-UHFFFAOYSA-N
rxn:3:50151:2503:93949,CSc1cn(CC2C(c3sc(C(=O)N[C@H](CC(C)C)c4cccs4)cc3C)C2(F)F)nn1,RSWSHBGEPUOLCT-XAUUPUKJSA-N
rxn:3:50151:2503:96071,COc1ccc(C(CC(C)C)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)cc1,ITNHRGVWPUYYEQ-UHFFFAOYSA-N
rxn:3:50151:2503:108030,CSc1cn(CC2C(c3sc(C(=O)NC4(CC5CCCCC5)CC4)cc3C)C2(F)F)nn1,XHXBSPVRIJQOHT-UHFFFAOYSA-N
rxn:3:50439:2503:138711,CCC(C)(C)C(Cc1cccs1)NC(=O)c1cc(C2C(Cn3cc(SC)nn3)C2(F)F)ccn1,CEWTYIRRAJFEFZ-UHFFFAOYSA-N
rxn:3:50151:2503:67723,COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)cc1,ITNHRGVWPUYYEQ-GSVIPDFHSA-N
rxn:3:50151:2503:125513,CSc1cn(CC2C(c3sc(C(=O)NO[Si](C(C)C)(C(C)C)C(C)C)cc3C)C2(F)F)nn1,CKNMBUZKVWBRDX-UHFFFAOYSA-N
rxn:3:59820:2092:69194,CC(c1cn(-c2cc(C(=O)N[C@@H](C)C3(c4ccccc4)CCCC3)cc(C(F)(F)F)c2)nn1)C1CC1,WETFZBLIFUSULK-GGYWPGCISA-N
rxn:3:49156:2089:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc(C)cs2)nn1,VBSICTRIFJHYBI-UHFFFAOYSA-N
rxn:3:50151:2503:75393,CSc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1,BUOULKKPBGOEIV-QVHXHXEWSA-N
rxn:3:50151:2503:86767,COc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)cc1C,AMINERNZVCHDNM-IVXJCAOYSA-N
rxn:3:50151:2503:71433,COc1ccc([C@@H](CC2CC2)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)cc1C,RZYUVHXSWBMZCV-FVRICEFQSA-N
rxn:3:49821:2503:107420,COc1ccc([C@H](NC(=O)c2ccc(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)cc1C,FUGJMBLPGNWAIK-PZPSAWLHSA-N
rxn:1:62688:6547,CC(C)(CBr)Cc1cn(-c2cc(I)cc(I)c2I)nn1,QZHKJXRNVKSBDU-UHFFFAOYSA-N
rxn:1:62688:1228,CC1(C)CCCC1(O)c1cn(-c2cc(I)cc(I)c2I)nn1,PNDKXLQXKCDZRR-UHFFFAOYSA-N
rxn:1:62688:2364,CN(Cc1cn(-c2cc(I)cc(I)c2I)nn1)S(C)(=N)=O,NMYCVYGWCRRZQS-UHFFFAOYSA-N
rxn:1:41249:12172,NC1(c2cn(CCC3CC3(Cl)Cl)nn2)CCSC1,IVCXQGHZOTZZGV-UHFFFAOYSA-N
rxn:1:62688:24118,OC[C@@H]1CC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,AKTRHCDMAQZQPG-IONNQARKSA-N
rxn:1:59915:7253,CC(C)[C@@H](N)c1cn(Cc2sc(Br)cc2Br)nn1,FZKYGNAIEXEZMC-LLVKDONJSA-N
rxn:1:62688:24172,C[C@H]1CNC[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,OCVYUTKBURPQOJ-CBAPKCEASA-N
rxn:1:60049:6341,O=C(Cl)OC1(c2cn(-c3cc(F)c(Br)cc3Cl)nn2)CCSC1,GRUYOOXNVDOFCQ-UHFFFAOYSA-N
rxn:1:62688:4644,CCCC(CCO)c1cn(-c2cc(I)cc(I)c2I)nn1,ODYHIVUGDFJACB-UHFFFAOYSA-N
rxn:1:59915:2124,CC(C)C(CN)c1cn(Cc2sc(Br)cc2Br)nn1,VSHJBGDEXAENSL-UHFFFAOYSA-N
rxn:1:49433:3123,Brc1cnc(Br)c(-c2cn(C3(CI)CNC3)nn2)c1,UAERKTMSJTVYNM-UHFFFAOYSA-N
rxn:1:62688:7062,O=C1NCC(c2cn(-c3cc(I)cc(I)c3I)nn2)O1,UZVWKWOKBLYSHY-UHFFFAOYSA-N
rxn:1:49433:11997,O=S(=O)(Cl)CCc1cn(C2(CI)CNC2)nn1,HSSYFCVMMZNPEJ-UHFFFAOYSA-N
rxn:1:62688:39290,CCC(C)(N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,RALHHJXRQJDYHN-UHFFFAOYSA-N
rxn:1:53562:38433,NC1(c2cn(Cc3ccc(Br)cc3I)nn2)CCCC1,OJVZKSQFGDDCHR-UHFFFAOYSA-N
rxn:1:53562:23184,CCC(C)(N)c1cn(Cc2ccc(Br)cc2I)nn1,OOMALYNOFWSJOD-UHFFFAOYSA-N
rxn:1:63757:11736,NCC1(Cc2cn(Cc3ccc(Cl)s3)nn2)CCC1,VPERYSLTNAVPQP-UHFFFAOYSA-N
rxn:1:59915:13972,CNC1(c2cn(Cc3sc(Br)cc3Br)nn2)CC1,CZCBDRJRQNEXAW-UHFFFAOYSA-N
rxn:1:60111:39255,S=C=NCc1cn(I)nn1,LMNHSGOKVWQTSC-UHFFFAOYSA-N
rxn:1:59915:5460,N[C@H](c1cn(Cc2sc(Br)cc2Br)nn1)C1CCC1,ARQODSJQFILAJQ-LBPRGKRZSA-N
rxn:1:62688:11793,CC(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,UIPTZMVQLVVZLL-UHFFFAOYSA-N
rxn:1:60111:2101,CC1(C(=O)c2cn(I)nn2)CCNCC1,MBPPRMXDKQLYOT-UHFFFAOYSA-N
rxn:1:59915:23184,CCC(C)(N)c1cn(Cc2sc(Br)cc2Br)nn1,FKBRQOVBDQJQMN-UHFFFAOYSA-N
rxn:1:62688:2670,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCOCC1,JRVYLQKGZMSRGE-UHFFFAOYSA-N
rxn:1:62688:2092,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,VGZYNSRVMIGCQA-UHFFFAOYSA-N
rxn:1:60111:2788,Oc1c(Br)cc(Br)cc1-c1cn(I)nn1,JIYKXARCFDHGNA-UHFFFAOYSA-N
rxn:1:62688:25795,CC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,IBJMXZDYKOERLB-UHFFFAOYSA-N
rxn:1:62688:23191,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC(F)(F)C1,PCTLZMKJOMXAHH-UHFFFAOYSA-N
rxn:1:62688:2058,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,MJMISNQVBCGKTE-UHFFFAOYSA-N
rxn:1:59915:1845,CCCCC(C)(C)C(O)c1cn(Cc2sc(Br)cc2Br)nn1,CCDSZZCEMALGHE-UHFFFAOYSA-N
rxn:1:59915:23720,CN1CC2CC2(c2cn(Cc3sc(Br)cc3Br)nn2)C1,RBBYQMLEFSAZSH-UHFFFAOYSA-N
rxn:1:53562:3983,OC1(c2cn(Cc3ccc(Br)cc3I)nn2)CCCC1,CIPQIRKEWKGIGK-UHFFFAOYSA-N
rxn:1:62688:23881,CCC(C)(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,WIRSOGZDLCEIHM-UHFFFAOYSA-N
rxn:1:63670:11736,NCC1(Cc2cn(Cc3ccc(Br)s3)nn2)CCC1,NCGHFLHEGQFMRQ-UHFFFAOYSA-N
rxn:1:62688:7102,CC(OCC(=O)O)c1cn(-c2cc(I)cc(I)c2I)nn1,LEGGRGHVWDAJAJ-UHFFFAOYSA-N
rxn:1:62688:6343,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCCC1,HXVBZEOIVUQHKE-UHFFFAOYSA-N
rxn:1:43756:6341,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3F)nn2)CCSC1,CDNWBWPZMXCMIP-UHFFFAOYSA-N
rxn:1:59915:6187,OC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCSC1,GJGGPFVQGOMUTH-UHFFFAOYSA-N
rxn:1:59915:23837,N[C@@H]1CC[C@H]1c1cn(Cc2sc(Br)cc2Br)nn1,QHEJVOMCQFUNSO-HTRCEHHLSA-N
rxn:1:59915:11720,CC(C)(CN)Cc1cn(Cc2sc(Br)cc2Br)nn1,HFTIYXCGQXEHBP-UHFFFAOYSA-N
rxn:3:50151:2503:122477,CCc1ccc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)CC)s1,JYIMFMKVGIOFLT-UUXFWMHASA-N
rxn:3:49156:6422:75229,COCC(C(=O)NCC12CC(C3CC3)(C1)C2)n1cc(-c2ccc(-c3cccs3)s2)nn1,LGIWSRHVMNNFHL-UHFFFAOYSA-N
rxn:3:49156:6422:116211,COCC(C(=O)N[C@@H]1CC2CCC1CC2)n1cc(-c2ccc(-c3cccs3)s2)nn1,JTLZXTRHZNJISC-LMBQMVEXSA-N
rxn:3:50151:2503:112285,CSc1cn(CC2C(c3sc(C(=O)NC4(Sc5ccc(C(C)(C)C)cc5)CC4)cc3C)C2(F)F)nn1,HMLYDQRRURMZPS-UHFFFAOYSA-N
rxn:3:53954:2503:138354,CSc1cn(CCC2C(c3sc(C(=O)NC4CCCCCC4C4CCCC4)cc3C)C2(F)F)nn1,FMHADKMZUTZQAS-UHFFFAOYSA-N
rxn:3:59990:6422:71573,CC(C)C1(C)CC1NC(=O)C[C@@H](C)n1cc(-c2ccc(-c3cccs3)s2)nn1,JOZBNJXQIAOWBJ-TVXIDFIASA-N
rxn:3:41420:39535:113646,CCONC(=O)c1ccc(C=CCn2cc(C3(C4CC4)CC3)nn2)c(C(F)(F)F)c1,ZGMTUXQHMAGNKS-UHFFFAOYSA-N
rxn:3:50151:2503:74197,CCc1ccc([C@H](CC(C)C)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)s1,WUKVBRBJSBNZRR-BATSVXPKSA-N
rxn:3:60580:39372:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(C)c(C)s2)nn1,KMVMJDGUXCAZAV-INIZCTEOSA-N
rxn:3:60582:6422:84681,C=CC[C@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,MQHCHRREBVSKAN-QGZVFWFLSA-N
rxn:3:49156:6422:98184,COCC(C(=O)NC1CCC(C2CC2)C1)n1cc(-c2ccc(-c3cccs3)s2)nn1,ZYFKDYZBDMVMRZ-UHFFFAOYSA-N
rxn:3:50151:2503:92120,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)C4(C)CCCC4)cc3C)C2(F)F)nn1,UHEQZQHZNFHMBH-CBCUQQMYSA-N
rxn:3:61918:6438:129094,CSCC[C@@H](C(=O)NC(C)C1CC(F)C1)n1cc(-c2cc(-c3ccsc3)cs2)nn1,KZTDHFPHLFWMEB-ONRPOGPKSA-N
rxn:3:60580:6438:100378,C=CC[C@@H](C(=O)N[C@@H]1CCCOC12CC2)n1cc(-c2cc(-c3ccsc3)cs2)nn1,FGQGQJRFSLPSNE-AZUAARDMSA-N
rxn:3:61918:6435:120044,CSCC[C@@H](C(=O)NC(C)[C@H]1C[C@@H]1C)n1cc(-c2cc(-c3cccs3)cs2)nn1,PMYWKDQSUWIIDI-INDKVVHLSA-N
rxn:3:49156:37769:104163,CCC(NC(=O)C(COC)n1cc(-c2cc3sccc3s2)nn1)C1CC1(C)C,ZXVVQBRDWHYGFX-UHFFFAOYSA-N
rxn:3:50151:2503:78728,CCc1ccc(C(NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)(C)C)o1,HQTRXSOBHUIIIS-UHFFFAOYSA-N
rxn:3:49821:2503:106460,CSc1cn(CC2C(c3ccc(C(=O)NC4CCc5sc(C)cc54)s3)C2(F)F)nn1,SQLWJRCAIGUZMG-UHFFFAOYSA-N
rxn:3:61918:6422:95686,CSCC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2ccc(-c3cccs3)s2)nn1,JFSVNAYLJIJCAD-HTWSVDAQSA-N
rxn:3:60580:39372:133273,C=CC[C@@H](C(=O)NCC1(CC)CC1)n1cc(-c2cc(C)c(C)s2)nn1,VMVDFEUMVQFTJF-INIZCTEOSA-N
rxn:3:53954:2503:79792,CCC(C)CC(C)NC(=O)c1cc(C)c(C2C(CCn3cc(SC)nn3)C2(F)F)s1,TUWFGDOFAKWSSV-UHFFFAOYSA-N
rxn:3:50151:2503:98820,CCC(C)(C)[C@@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(C)o1,PFJSFXVDAQPNAL-ZJKHUDDUSA-N
rxn:3:49156:37769:105767,COCC(C(=O)NC1COC1(C)C(C)C)n1cc(-c2cc3sccc3s2)nn1,ZSBXUZHLFJJWQA-UHFFFAOYSA-N
rxn:3:50151:2503:98869,COc1cccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C(C)C)c1C,JXXPGGRTDTZJHZ-IVXJCAOYSA-N
rxn:3:50151:2503:83736,COc1cc([C@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C2CCC2)ccc1C,JMWZRMGSZBXYBS-UWFXLKAESA-N
rxn:3:53954:2503:93413,CSc1cn(CCC2C(c3sc(C(=O)NC4CCCCC4C4CCCCC4)cc3C)C2(F)F)nn1,CUGBCQYHFBIXDG-UHFFFAOYSA-N
rxn:3:49821:2503:86575,CCC(C)(C)C(NC(=O)c1ccc(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc2c(c1)CCO2,GENQNAVITXJKAD-UHFFFAOYSA-N
rxn:3:50151:2503:128883,CSc1cn(CC2C(c3sc(C(=O)NC(C)C45CCC(CC4)C5)cc3C)C2(F)F)nn1,NCDWLGJICVEQSM-UHFFFAOYSA-N
rxn:3:54411:2659:88237,CC(C)(F)C(C)(C)c1cn(CCC2C(c3ccc(C(=O)NOC4CC4)c(F)c3)C2(F)F)nn1,BWGBYWDHQPYTMY-UHFFFAOYSA-N
rxn:3:41420:39533:113646,CCONC(=O)c1ccc(C=CCn2cc(C3(CC)CC3)nn2)c(C(F)(F)F)c1,WTWRLKQZMLPSHA-UHFFFAOYSA-N
rxn:3:49156:6422:90688,COCC(C(=O)NCC1CC2CCCC21)n1cc(-c2ccc(-c3cccs3)s2)nn1,QBRUHSGUFXPRKT-UHFFFAOYSA-N
rxn:3:50151:2503:71103,CCc1ccc([C@@H](CC(C)C)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)s1,WUKVBRBJSBNZRR-BQIYRTECSA-N
rxn:3:49156:6438:85539,CCC1(C(C)NC(=O)C(COC)n2cc(-c3cc(-c4ccsc4)cs3)nn2)CC1,VUJGOIQAJCFNRI-UHFFFAOYSA-N
rxn:3:50151:2503:131706,CCC[C@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(C)c(OC)c1,MEQGDGWMQRVIFQ-DKTYTTGXSA-N
rxn:3:60580:6422:85212,C=CC[C@@H](C(=O)NC1CC(C)OC1C)n1cc(-c2ccc(-c3cccs3)s2)nn1,ZOCCEVBHLVEEOQ-FKFDDHQTSA-N
rxn:3:50151:2503:135943,CCC(C)[C@H](NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1)c1ccc(OC)cc1,PVVNXQSCBCEGPI-IOACDEGFSA-N
rxn:3:50151:2503:105082,CCc1ccc([C@@H](NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)C2CC2)s1,NIYBMHXOFKRUFL-OAAAQFAESA-N
rxn:3:53954:2503:72214,CSc1cn(CCC2C(c3sc(C(=O)NC4CCCC4CC4CCCCC4)cc3C)C2(F)F)nn1,VORQBVKNCRGNIX-UHFFFAOYSA-N
rxn:3:59820:39533:137857,CCC1(c2cn(-c3cc(C(=O)NC(c4ccco4)C4CCCCCC4)cc(C(F)(F)F)c3)nn2)CC1,JHTFFIJSVUTBIP-UHFFFAOYSA-N
rxn:3:50151:2503:81020,CSc1cn(CC2C(c3sc(C(=O)N[C@@H](C)c4cccs4)cc3C)C2(F)F)nn1,KLAPSPJSJJJWGX-FZWSLVFFSA-N
rxn:3:50151:2503:133454,COc1ccc([C@H](CC(C)C)NC(=O)c2cc(C)c(C3C(Cn4cc(SC)nn4)C3(F)F)s2)cc1,ITNHRGVWPUYYEQ-LVIWNVNYSA-N
rxn:3:50151:2503:106248,CSc1cn(CC2C(c3sc(C(=O)N[C@@H]4CCCC[C@@H]4OC(C)C)cc3C)C2(F)F)nn1,JEINSPJZISKMHS-BHEGOAEISA-N
rxn:3:60582:39372:84681,C=CC[C@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(C)c(C)s2)nn1,DNULFIYLHUCSCV-QGZVFWFLSA-N
rxn:3:50151:2503:78746,CSCC(Cc1cc(C)ccc1C)NC(=O)c1cc(C)c(C2C(Cn3cc(SC)nn3)C2(F)F)s1,GADWTBRFJJSUEH-UHFFFAOYSA-N
rxn:5:195918:227980:223456,O=c1ccc(-c2cccc(-c3scnc3-c3ccc(C4CC4)cc3F)c2)n[nH]1,WWSRDKLEMQPXCF-UHFFFAOYSA-N
rxn:5:182658:223456:228340,COc1nc(C2CC2)sc1-c1cc(-c2ccc(=O)[nH]n2)cc2sccc12,UNVGIXSLNLJQQU-UHFFFAOYSA-N
rxn:5:198426:227103:223456,O=c1ccc(-c2ncc(-c3sccc3C3CCCCC3)c3ccsc23)n[nH]1,CCCIPUOZGCFTQX-UHFFFAOYSA-N
rxn:5:198409:228567:223456,CCC(C)c1sccc1-c1cc2ccc(-c3ccc(=O)[nH]n3)nc2s1,PLYJBQBCQNLMCN-UHFFFAOYSA-N
rxn:5:194058:229338:226688,Cc1nc(-c2nccs2)ccc1-c1cc2[nH]cc(OS(=O)(=O)[O-])c2cc1-c1ccns1,SAAWVVPNNUUPIL-UHFFFAOYSA-M
rxn:5:198670:229203:223324,CCc1ccsc1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,GWQGCEFYSFGUBO-UHFFFAOYSA-N
rxn:5:180876:223456:225821,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)c(C(F)(F)F)c1,WEUPGGTULYNZLI-UHFFFAOYSA-N
rxn:5:182658:223456:228728,COc1ncc(-c2cc(-c3ccc(=O)[nH]n3)cc3sccc23)cc1C,JJJFVNLWIPIKRQ-UHFFFAOYSA-N
rxn:5:198670:229084:223324,Cc1cc(-c2cccc3c(-c4scnc4C(C)C)cncc23)cc2[nH]ncc12,NAYHRQCIEHQSIQ-UHFFFAOYSA-N
rxn:5:180876:223456:227054,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)c(OC)c1,RFEIHEBDLMIVPT-UHFFFAOYSA-N
rxn:5:198428:228623:223456,O=c1ccc(-c2nc3cc(-c4sccc4C4CCC4)ccc3s2)n[nH]1,WTWXYEZDGPSOEU-UHFFFAOYSA-N
rxn:5:195321:223456:223324,CSc1cc(-c2ccc(=O)[nH]n2)cnc1-c1cc(C)c2cn[nH]c2c1,QCKKFKDKZQRKGD-UHFFFAOYSA-N
rxn:5:198409:228566:223456,CC(C)Cc1sccc1-c1cc2ccc(-c3ccc(=O)[nH]n3)nc2s1,BKOUMLSAMPLUSH-UHFFFAOYSA-N
rxn:5:182655:228002:223456,O=c1ccc(-c2cc3cc(-c4sccc4C4CCCC4)ccc3s2)n[nH]1,GLPWIHOSDMGKAN-UHFFFAOYSA-N
rxn:5:181409:223456:228803,C[Si](C)(C)c1csc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)c1,LAPUTUSPEBKGDJ-UHFFFAOYSA-N
rxn:5:198680:228623:223456,Cc1csc2c(-c3ccc(=O)[nH]n3)ncc(-c3sccc3C3CCC3)c12,XLPCVMQLKVVXMW-UHFFFAOYSA-N
rxn:5:195918:228279:223456,CCc1cc(F)c(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c(F)c1,KTUOVSMAABQVKA-UHFFFAOYSA-N
rxn:5:195924:223456:229009,O=c1ccc(-c2cc(-c3cc(C4CC4)cs3)c(-c3ccoc3)cn2)n[nH]1,TXYSAYVUOYFRQU-UHFFFAOYSA-N
rxn:5:195918:228803:223456,C[Si](C)(C)c1csc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c1,HUYDLEPXSRYSAX-UHFFFAOYSA-N
rxn:5:195918:228016:223456,O=c1ccc(-c2cccc(-c3scnc3-c3cc(C4CCCC4)cs3)c2)n[nH]1,PWDSANHGGQQVFB-UHFFFAOYSA-N
rxn:5:198416:228002:223456,O=c1ccc(-c2ncc(-c3sccc3C3CCCC3)c3sccc23)n[nH]1,AIMVBOTUCCVQNG-UHFFFAOYSA-N
rxn:5:198435:228803:223456,C[Si](C)(C)c1csc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)c1,QTKQLGGMSPPKNP-UHFFFAOYSA-N
rxn:5:198428:228002:223456,O=c1ccc(-c2nc3cc(-c4sccc4C4CCCC4)ccc3s2)n[nH]1,FOJKUBINFZIAJL-UHFFFAOYSA-N
rxn:5:180876:223456:227115,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1F,ASWNDMWCMLXSOG-UHFFFAOYSA-N
rxn:5:198409:228002:223456,O=c1ccc(-c2ccc3cc(-c4sccc4C4CCCC4)sc3n2)n[nH]1,LAIDJZQJBTUMHW-UHFFFAOYSA-N
rxn:5:199074:228002:223456,Cc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3sccc3C3CCCC3)c12,IZVXUPXBDQAXJZ-UHFFFAOYSA-N
rxn:5:181076:223456:229080,CSc1cc(-c2ccc(=O)[nH]n2)cc(-c2cnc(C3CC3)s2)c1,FTZSIKZDMQHZFB-UHFFFAOYSA-N
rxn:5:181958:229238:223456,CSc1sccc1-c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)c1,QRKMUYAQBUXSBY-UHFFFAOYSA-N
rxn:5:178712:223456:227035,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,IJAKUZBCYIFRNY-UHFFFAOYSA-N
rxn:5:197412:228002:223456,COc1cccc2c(-c3sccc3C3CCCC3)cnc(-c3ccc(=O)[nH]n3)c12,MCMQRYLFVQRDIL-UHFFFAOYSA-N
rxn:5:195923:223456:229009,O=c1ccc(-c2cc(-c3cc(C4CC4)cs3)c(-c3ccco3)cn2)n[nH]1,YAEQJFFQUIRVAM-UHFFFAOYSA-N
rxn:5:195331:226436:223456,CSc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C)cc(-c2cscn2)c1,ZPHJUUGIAUPIOA-UHFFFAOYSA-N
rxn:5:191337:229239:223324,CSc1ccsc1-c1cccc(-c2cc(C)c3cn[nH]c3c2)c1CC#N,SVSZFLDVJNXHNN-UHFFFAOYSA-N
rxn:5:195918:229010:223456,CC(C)c1csc(-c2ncsc2-c2cccc(-c3ccc(=O)[nH]n3)c2)c1,HPEUTNOZMPIXGU-UHFFFAOYSA-N
rxn:5:198680:228566:223456,Cc1csc2c(-c3ccc(=O)[nH]n3)ncc(-c3ccsc3CC(C)C)c12,KMNJOIRHBGCSOR-UHFFFAOYSA-N
rxn:5:195675:226697:228130,N#CCc1ccc(-c2ccc(S(N)(=O)=O)cc2-c2ccc(-c3cscn3)cc2F)c(F)c1,OKUHSMGVDREJHS-UHFFFAOYSA-N
rxn:5:180876:223456:227834,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)c(C)c1,OHQSNVGVNAFBRA-UHFFFAOYSA-N
rxn:5:197126:227103:223456,COc1cc2sc(-c3ccc(=O)[nH]n3)nc2cc1-c1sccc1C1CCCCC1,XOWFVLHBCGIRIF-UHFFFAOYSA-N
rxn:5:182658:223456:228016,O=c1ccc(-c2cc(-c3cc(C4CCCC4)cs3)c3ccsc3c2)n[nH]1,ZNYTZAZQHKCQBG-UHFFFAOYSA-N
rxn:5:182658:223456:226326,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc4sccc34)c2F)CC1,PXZYFKPFPFPGQH-UHFFFAOYSA-N
rxn:5:198409:229203:223456,CCc1ccsc1-c1cc2ccc(-c3ccc(=O)[nH]n3)nc2s1,AYOHRCFZGXJXQG-UHFFFAOYSA-N
rxn:4:219210:229323,COC(=O)Cn1nc([N+](=O)[O-])nc1-c1csc(Cl)c1,KBOJMAGDOZIWPB-UHFFFAOYSA-N
rxn:4:181848:226853,COc1ccc(Cl)c(-c2cccc([Si](C)(C)C)c2Cl)c1[N+](=O)[O-],UBZAKDGDQDVAIC-UHFFFAOYSA-N
rxn:4:182694:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(c2)C(=O)CS3)c1F,LVKOZBUQZGYDOI-UHFFFAOYSA-N
rxn:4:208314:226043,COc1c(F)cc(Cl)c(-c2nc(C)c(Cl)cc2C#N)c1[N+](=O)[O-],AUOWUXGSRLSDGA-UHFFFAOYSA-N
rxn:4:191769:228216,COc1c(-c2cncc(C3CC3)c2Cl)cc(Cl)cc1[N+](=O)[O-],ILRQBCGQRHGXGE-UHFFFAOYSA-N
rxn:4:221576:229291,Cc1csc(-c2nc([N+](=O)[O-])nn2CC#N)c1,HSTHFPYXDYNRCG-UHFFFAOYSA-N
rxn:4:220564:225386,O=[N+]([O-])c1nc(-c2cc(F)c(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1,DSVOCCBUVIXBGD-UHFFFAOYSA-N
rxn:4:191769:228811,COc1c(-c2cc(SC)ccc2F)cc(Cl)cc1[N+](=O)[O-],NOYVUZJAWJIEFR-UHFFFAOYSA-N
rxn:4:182579:226043,COc1c(F)cc(Cl)c(-c2cc(C)cc(C)c2Cl)c1[N+](=O)[O-],IXJLKCUBNSCRGH-UHFFFAOYSA-N
rxn:4:195324:226043,COc1c(F)cc(Cl)c(-c2ccc(SC)nc2Cl)c1[N+](=O)[O-],NNTLMHDQBNVNML-UHFFFAOYSA-N
rxn:4:188072:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(OCC#N)c(F)c2)ccc1Cl,PWMHVBZIKRPJAV-UHFFFAOYSA-N
rxn:4:221576:223440,N#CCn1nc([N+](=O)[O-])nc1-c1ccc(C2CC2)[nH]1,NKYPZFLHTYWOAH-UHFFFAOYSA-N
rxn:4:178777:223385,O=C(c1c(F)ccc(-c2cc(C=NO)ccc2Cl)c1Cl)C(F)(F)F,XLEQCRBYHNLZSQ-UHFFFAOYSA-N
rxn:4:195707:228004,NS(=O)(=O)c1cc(Cl)c(-c2ccc(C3CC3)c(Cl)c2)cc1F,JJJJHSYMFMWRDZ-UHFFFAOYSA-N
rxn:4:195521:226043,CCc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(Cl)n1,AYVXXDAJHZNGAS-UHFFFAOYSA-N
rxn:4:178722:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(C(=O)C(F)F)c2)c1F,LZQLOKICRCZVEI-UHFFFAOYSA-N
rxn:4:221576:229293,Cc1cc(-c2nc([N+](=O)[O-])nn2CC#N)cs1,ZVSWCAJOLBUQJV-UHFFFAOYSA-N
rxn:4:178722:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(C(=O)C(F)F)c2)ccc1Cl,GKJKJEQJMFWZGJ-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:4:183103:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(c2)C(=O)CCCS3)c1F,IONWLFSOAWARFJ-UHFFFAOYSA-N
rxn:4:178719:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(C(=O)CF)c2)c1F,ACTYLRMMHGFXGD-UHFFFAOYSA-N
rxn:4:179420:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c(C(=O)C3CC3)c2)c1F,IIHGUCOERVXHSC-UHFFFAOYSA-N
rxn:4:195328:226043,COc1c(F)cc(Cl)c(-c2cc(SC)cnc2Cl)c1[N+](=O)[O-],WKLIUOHAGXEXDJ-UHFFFAOYSA-N
rxn:4:181232:224302,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(Cl)c1F,QFCZSNRTXGGQAG-UHFFFAOYSA-N
rxn:4:217536:227981,CCn1cc(-c2ccc(C3CC3)cc2Cl)c2ncnc(Cl)c21,NGMHFZONRABRKY-UHFFFAOYSA-N
rxn:4:218508:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(C)c2c(Cl)ncnn2c1C,JKGMNWWLJKVEFX-UHFFFAOYSA-N
rxn:4:178738:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)ccc2C(=O)C(F)F)c1F,JQRFVXJRVFKMEZ-UHFFFAOYSA-N
rxn:4:220564:226327,N#CC1(c2ccc(-c3n[nH]c([N+](=O)[O-])n3)c(Cl)c2)CC1,ZXWIMEQYBIWLGP-UHFFFAOYSA-N
rxn:4:197489:226043,CCc1cc2[nH]ccc2cc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],MAPKYZIJULHDLH-UHFFFAOYSA-N
rxn:4:215391:225433,NS(=O)(=O)c1ncc(-c2ccc(CSC3CCCC3)cc2)cc1[N+](=O)[O-],KCYIGPKQOOATSK-UHFFFAOYSA-N
rxn:4:181211:224302,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)ccc1F,VMJWFHZLTJUYBW-UHFFFAOYSA-N
rxn:4:217536:228014,CCn1cc(-c2cccc(C3CC3)c2Cl)c2ncnc(Cl)c21,UPUBDINJTBBATP-UHFFFAOYSA-N
rxn:4:196180:227981,Cc1cc(S(N)(=O)=O)c(F)cc1-c1ccc(C2CC2)cc1Cl,LKQLERNLJWKFEM-UHFFFAOYSA-N
rxn:4:188069:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(OCC#N)c(Cl)c2)cc(F)c1F,GAAIVFRIKLMXKD-UHFFFAOYSA-N
rxn:1:60111:31526,Ic1cc(I)cc(-c2cn(I)nn2)c1,HAMLXDJHCVGWBT-UHFFFAOYSA-N
rxn:1:62688:12227,CCCC(C)(N)c1cn(-c2cc(I)cc(I)c2I)nn1,TVEFFUJKIFQMSG-UHFFFAOYSA-N
rxn:1:57011:12172,NC1(c2cn(CCCc3cscc3Br)nn2)CCSC1,MDJDKHULTOSLJF-UHFFFAOYSA-N
rxn:1:62688:28683,OC1CNC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,PZPXTPSHXZDGDJ-UHFFFAOYSA-N
rxn:1:62688:38536,NC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,PAVABDGZCHODDF-UHFFFAOYSA-N
rxn:1:62688:7094,CNCC(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,WMNBOFOMSVLFKR-UHFFFAOYSA-N
rxn:1:60111:7341,Oc1nc(Br)ccc1-c1cn(I)nn1,LFYGAMWZIZZRNL-UHFFFAOYSA-N
rxn:1:62688:23841,O=C1NC(c2cn(-c3cc(I)cc(I)c3I)nn2)C2CCC12,FKFXJNKJUPGZCN-UHFFFAOYSA-N
rxn:1:59915:3879,NS(=O)(=O)N1CCC[C@@H]1c1cn(Cc2sc(Br)cc2Br)nn1,YXHJXKVLFWLDPY-SECBINFHSA-N
rxn:1:62688:4099,CC(NC(=O)c1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)O,VXMLIFWVDPRNLM-UHFFFAOYSA-N
rxn:1:63670:28684,COC1CNC(c2cn(Cc3ccc(Br)s3)nn2)C1,BXBJDSXZXJXMIG-UHFFFAOYSA-N
rxn:1:59915:31854,CO[C@@H](C)[C@H](N)c1cn(Cc2sc(Br)cc2Br)nn1,LJICDFXCVIXVKB-KGFZYKRKSA-N
rxn:1:63670:2055,CC(C)(C)[C@H](N)c1cn(Cc2ccc(Br)s2)nn1,VUKLVITVCWGAIJ-LLVKDONJSA-N
rxn:1:62688:3861,OCC1CCC1c1cn(-c2cc(I)cc(I)c2I)nn1,AKTRHCDMAQZQPG-UHFFFAOYSA-N
rxn:1:63670:22261,Brc1ccc(Cn2cc(-c3oncc3C3CC3)nn2)s1,KUULTBPAMGCGGG-UHFFFAOYSA-N
rxn:1:62688:2180,CSCC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,ZIVVUZKSJSVURM-UHFFFAOYSA-N
rxn:1:62688:28326,COCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,WNKLFXKUKLKLCT-UHFFFAOYSA-N
rxn:1:59915:7282,CC(C)(C)[C@@H](N)c1cn(Cc2sc(Br)cc2Br)nn1,FLTXXTVEBHHVDV-NSHDSACASA-N
rxn:1:59915:2437,OC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCCC1Cl,NQQHVZWMOSOAJJ-UHFFFAOYSA-N
rxn:1:59915:10968,CCC(N)Cc1cn(Cc2sc(Br)cc2Br)nn1,VLOBQHBROVVXHH-UHFFFAOYSA-N
rxn:1:62688:23725,O=NN1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,SQLJGXYVUXAVGG-UHFFFAOYSA-N
rxn:1:62688:23837,N[C@@H]1CC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,TVDGPASMFOKFHW-VXNVDRBHSA-N
rxn:1:61753:2763,Oc1c(Br)cc(Cl)cc1-c1cn(C2COCC2(F)F)nn1,JVXVEHGKWOEPOF-UHFFFAOYSA-N
rxn:1:65438:2180,CSCC(N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,LRTNWQRKPLIRRM-UHFFFAOYSA-N
rxn:1:59915:38413,CC(C)C(N)c1cn(Cc2sc(Br)cc2Br)nn1,FZKYGNAIEXEZMC-UHFFFAOYSA-N
rxn:1:62688:2580,COC(C)(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,TZAOSNDMHXBVOL-UHFFFAOYSA-N
rxn:1:62688:7288,CNC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCC1,FFXHCBGMZWMUJQ-UHFFFAOYSA-N
rxn:1:51241:12172,NC1(c2cn(Cc3cccc(Cl)c3Cl)nn2)CCSC1,NPTMHGMKRLXCCC-UHFFFAOYSA-N
rxn:1:62688:23834,N[C@@H]1CC[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,TVDGPASMFOKFHW-IONNQARKSA-N
rxn:1:59986:6349,O=C(Cl)OC1(c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)CCCC1,PCHNYGYSHWSGBE-UHFFFAOYSA-N
rxn:1:62688:7117,OCC1(CO)CC1c1cn(-c2cc(I)cc(I)c2I)nn1,VDOOTMCDWBIDOP-UHFFFAOYSA-N
rxn:1:62688:38263,CC1(C)C(=O)CC1c1cn(-c2cc(I)cc(I)c2I)nn1,WVEKEWUCXVCVMO-UHFFFAOYSA-N
rxn:1:59878:12172,NC1(c2cn(Cc3c(Br)cccc3Br)nn2)CCSC1,PRIYKIWLSXUVFL-UHFFFAOYSA-N
rxn:1:62688:2465,CCC(C)(C=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,RHKNDFMCMZSIPD-UHFFFAOYSA-N
rxn:1:59915:12166,COC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCNC1,INMZMSSCPCMGHV-UHFFFAOYSA-N
rxn:1:59915:11759,CCN1CCCC1c1cn(Cc2sc(Br)cc2Br)nn1,FBTWGWCAIDHQOX-UHFFFAOYSA-N
rxn:1:62688:39295,COC(C)(C)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,SZOFTVJYQFOTHM-UHFFFAOYSA-N
rxn:1:59915:2042,C[C@]1(c2cn(Cc3sc(Br)cc3Br)nn2)CCCN1,NPFRFFIUFRLHDB-GFCCVEGCSA-N
rxn:1:62688:7759,CN1CCCC1(C)c1cn(-c2cc(I)cc(I)c2I)nn1,HBURNBUKFLOZPP-UHFFFAOYSA-N
rxn:1:59915:23834,N[C@@H]1CC[C@@H]1c1cn(Cc2sc(Br)cc2Br)nn1,QHEJVOMCQFUNSO-POYBYMJQSA-N
rxn:1:41918:6341,O=C(Cl)OC1(c2cn(-c3ccc(Cl)cc3I)nn2)CCSC1,UIULKHLDMJJAGY-UHFFFAOYSA-N
rxn:1:41923:12172,NC1(c2cn(CC#Cc3ccsc3Cl)nn2)CCSC1,BRPMCNCHGICZFO-UHFFFAOYSA-N
rxn:1:55904:7341,Oc1nc(Br)ccc1-c1cn(-c2ncc(Br)s2)nn1,WOZZNQUNBQVIEO-UHFFFAOYSA-N
rxn:1:62688:28663,CC(C)(CCN)c1cn(-c2cc(I)cc(I)c2I)nn1,FIEHWDZIUAUCOK-UHFFFAOYSA-N
rxn:1:62688:28251,CCN(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)Cl,CHMWNUAVYRHDQP-UHFFFAOYSA-N
rxn:1:59915:11764,NS(=O)(=O)N1CCCC1c1cn(Cc2sc(Br)cc2Br)nn1,YXHJXKVLFWLDPY-UHFFFAOYSA-N
rxn:1:59968:12172,NC1(c2cn(C3=C(Br)C(=O)OC3)nn2)CCSC1,QHXOQOWTEKOMBN-UHFFFAOYSA-N
rxn:1:62688:2500,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,XURGQBFVZYYKIA-UHFFFAOYSA-N
rxn:1:59915:1582,NC(c1cn(Cc2sc(Br)cc2Br)nn1)C1CC1,ADJTZCIGCCQEIX-UHFFFAOYSA-N
rxn:1:62688:39271,BrCC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,HKQKJDJZQSYQCA-UHFFFAOYSA-N
rxn:1:62688:2105,CC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1N,YNGMXTDSZRUKBX-UHFFFAOYSA-N
rxn:1:61827:39742,ON=Cc1cn(-c2ccc(I)c(Br)c2)nn1,BFIJZRUFTGJMTJ-UHFFFAOYSA-N
rxn:1:59915:39583,CCNC1(c2cn(Cc3sc(Br)cc3Br)nn2)CCC1,SMVZXJSQSVJWMH-UHFFFAOYSA-N
rxn:1:59871:6349,O=C(Cl)OC1(c2cn(-c3c(F)cc(I)cc3F)nn2)CCCC1,UNCAURUUTAUNMC-UHFFFAOYSA-N
rxn:1:49432:2763,Oc1c(Br)cc(Cl)cc1-c1cn(C2(CI)CCNC2)nn1,XLWREWFNGMZQPS-UHFFFAOYSA-N
rxn:1:59915:23839,Brc1cc(Br)c(Cn2cc(C3NCC4CCC43)nn2)s1,HMTXNGDQVPXVES-UHFFFAOYSA-N
rxn:1:59915:39286,NC(c1cn(Cc2sc(Br)cc2Br)nn1)C1CCCO1,CDAHXJPCFBDLPJ-UHFFFAOYSA-N
rxn:1:62688:23891,COC[C@H]1CNC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,ACSZDCJUJKRVSF-PSASIEDQSA-N
rxn:1:53562:39742,ON=Cc1cn(Cc2ccc(Br)cc2I)nn1,UMOLFJCQQYYRDI-UHFFFAOYSA-N
rxn:1:59909:6349,O=C(Cl)OC1(c2cn(-c3cc(Cl)c(Br)cc3Cl)nn2)CCCC1,DXHBUIQJXRLRRG-UHFFFAOYSA-N
rxn:1:62688:23817,Ic1cc(I)c(I)c(-n2cc(C3(n4ccnn4)CCCC3)nn2)c1,RHSGVHUYZTVIHV-UHFFFAOYSA-N
rxn:1:62688:3414,NC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC1,DTKVFQSNLGHASA-UHFFFAOYSA-N
rxn:1:62688:2125,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCC1,CZNYASOKIFIVTM-UHFFFAOYSA-N
rxn:1:59915:39566,CCNC(CC)c1cn(Cc2sc(Br)cc2Br)nn1,RNDASMOMWBIULB-UHFFFAOYSA-N
rxn:1:59915:23189,NCC1(Cc2cn(Cc3sc(Br)cc3Br)nn2)CC(F)(F)C1,RZIXWFDRZHPPGY-UHFFFAOYSA-N
rxn:1:62688:38424,CC(C)N(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,OBIWNSWNBPRLFP-UHFFFAOYSA-N
rxn:1:59915:23783,Brc1cnn(C2(c3cn(Cc4sc(Br)cc4Br)nn3)CCCC2)c1,ZKPZEMLEZFILAU-UHFFFAOYSA-N
rxn:1:62688:23819,Ic1cc(I)c(I)c(-n2cc(C3(n4ccnn4)CCSCC3)nn2)c1,HHJNBLGTDNEXHK-UHFFFAOYSA-N
rxn:1:62688:3726,OCCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,DRSXZZFEZLPNTQ-UHFFFAOYSA-N
rxn:1:49433:7753,O=C(CCc1cn(C2(CI)CNC2)nn1)C(F)(F)F,ZFBREBNIAPUAMX-UHFFFAOYSA-N
rxn:5:195918:228211:223456,O=c1ccc(-c2cccc(-c3scnc3-c3cc(N4CCCC4)cs3)c2)n[nH]1,QSYGAJXYHOPTSA-UHFFFAOYSA-N
rxn:5:197126:228631:223456,COc1cc2sc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccsc1C1CCC1,GPJAJHUWUFIRMP-UHFFFAOYSA-N
rxn:5:191699:229234:223456,CCOc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(SC)s1,IOGISNPEYGJJCV-UHFFFAOYSA-N
rxn:5:195923:223456:227453,Cc1ccc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccco3)s2)s1,SSUJSIUXCKXJGM-UHFFFAOYSA-N
rxn:5:197122:228623:223456,COc1cc2nc(-c3ccc(=O)[nH]n3)sc2cc1-c1sccc1C1CCC1,VTPSAMGNJZUKTA-UHFFFAOYSA-N
rxn:5:195525:227107:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C)cc(C2CC2)c1F,DBMFEERCWUXPHJ-UHFFFAOYSA-N
rxn:5:188408:223456:228610,CC(C#N)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C(C)(C)C)s1,FAPNRASOLVEHIP-UHFFFAOYSA-N
rxn:5:195464:229239:223248,CSc1ccsc1-c1cc(C)cc(-c2cnc3[nH]c(=O)ccc3c2)c1C#N,SJZTXXZPKXNCTR-UHFFFAOYSA-N
rxn:5:192084:223456:229009,N#CC1(c2ccc(-c3ccc(=O)[nH]n3)cc2-c2cc(C3CC3)cs2)CC1,XTMSIYADBNGNFJ-UHFFFAOYSA-N
rxn:5:198428:228566:223456,CC(C)Cc1sccc1-c1ccc2sc(-c3ccc(=O)[nH]n3)nc2c1,GPHTYMIPMYQYNB-UHFFFAOYSA-N
rxn:5:195310:223319:223456,CSc1cc(-c2ccc(=O)[nH]n2)cnc1-c1cc(C)c2[nH]ncc2c1,IRXKTXVFVVGRRA-UHFFFAOYSA-N
rxn:5:181432:229239:223248,CSc1ccsc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1C1CC1,UKINJEWIAUYXBH-UHFFFAOYSA-N
rxn:5:194950:228610:223456,CC(C)(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)s1,GDSKEXRTGIRWHD-UHFFFAOYSA-N
rxn:5:198428:229013:223456,O=c1ccc(-c2nc3cc(-c4sccc4C4CC4)ccc3s2)n[nH]1,GXQFIVWVRWQIQA-UHFFFAOYSA-N
rxn:5:195927:223456:229009,O=c1ccc(-c2csc(-c3cccc(-c4cc(C5CC5)cs4)c3)n2)n[nH]1,BQBSWJJFVZTNQQ-UHFFFAOYSA-N
rxn:5:195525:227837:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C)cc(C2CC2)c1,PYKACCZOVPOYAO-UHFFFAOYSA-N
rxn:5:197126:228623:223456,COc1cc2sc(-c3ccc(=O)[nH]n3)nc2cc1-c1sccc1C1CCC1,GJUYOASBXODQFB-UHFFFAOYSA-N
rxn:5:198409:228623:223456,O=c1ccc(-c2ccc3cc(-c4sccc4C4CCC4)sc3n2)n[nH]1,WXOTYVGJKYWNLK-UHFFFAOYSA-N
rxn:5:198670:229239:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3sccc3SC)cncc12,WOTZDWOVOYJJEL-UHFFFAOYSA-N
rxn:5:182652:228002:223456,O=c1ccc(-c2cccc3c(-c4sccc4C4CCCC4)csc23)n[nH]1,RYHQLHPPSUWLPS-UHFFFAOYSA-N
rxn:5:197566:228623:223456,CCc1cc2ccc(-c3sccc3C3CCC3)cc2nc1-c1ccc(=O)[nH]n1,JVRLUTVUAHPBPU-UHFFFAOYSA-N
rxn:5:198409:227034:223456,N#Cc1cccc(C2CC2)c1-c1cc2ccc(-c3ccc(=O)[nH]n3)nc2s1,JBXYJWHJBLTBHR-UHFFFAOYSA-N
rxn:5:198636:228002:223456,O=c1ccc(-c2cc3cccc(-c4sccc4C4CCCC4)c3cn2)n[nH]1,IPUANUQSLQSSKN-UHFFFAOYSA-N
rxn:5:198428:228002:222417,CC(C)c1[nH]c(=O)ncc1-c1nc2cc(-c3sccc3C3CCCC3)ccc2s1,FJUVVTYIGZJDRM-UHFFFAOYSA-N
rxn:5:198435:228794:223456,C[Si](C)(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)s1,SMUJEGWQGOKGMU-UHFFFAOYSA-N
rxn:5:197126:227103:223459,COc1cc2sc(-c3[nH]ncc3C)nc2cc1-c1sccc1C1CCCCC1,WWDMCPAGEMUFJG-UHFFFAOYSA-N
rxn:5:195525:227117:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)cc(C)c1F,KSZCSZWRGVRBOX-UHFFFAOYSA-N
rxn:5:198448:228563:223456,CC(C)Cc1csc(-c2cc(-c3ccc(=O)[nH]n3)cc3sncc23)c1,VQMJEBQSQJSZGH-UHFFFAOYSA-N
rxn:5:182647:228002:223456,O=c1ccc(-c2ccc3cc(-c4sccc4C4CCCC4)sc3c2)n[nH]1,VDGRQAOVGDTLJG-UHFFFAOYSA-N
rxn:5:198230:228002:223456,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1sccc1C1CCCC1,AQCIRGZJZNZJCF-UHFFFAOYSA-N
rxn:5:199076:228002:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3sccc3C3CCCC3)c2c1,BWTKOYWIXNWUGE-UHFFFAOYSA-N
rxn:5:197414:228002:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3sccc3C3CCCC3)c12,NNMFWGQGVRTFIF-UHFFFAOYSA-N
rxn:5:197126:228002:223456,COc1cc2sc(-c3ccc(=O)[nH]n3)nc2cc1-c1sccc1C1CCCC1,AQAYBPNLNWZKRB-UHFFFAOYSA-N
rxn:5:198680:228631:223456,Cc1csc2c(-c3ccc(=O)[nH]n3)ncc(-c3ccsc3C3CCC3)c12,GASDOZFSNZNRGF-UHFFFAOYSA-N
rxn:5:197412:226183:223456,COc1cccc2c(-c3cnccc3C3CCCCC3)cnc(-c3ccc(=O)[nH]n3)c12,APQYLIXLOGGUDE-UHFFFAOYSA-N
rxn:5:176997:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCC2CC2)cc(C#N)cc1C1CC1,LJKNPKLJILYLKR-UHFFFAOYSA-N
rxn:5:195790:223456:227107,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c(F)c(C2CC2)c1,QORGPZFXECOHSF-UHFFFAOYSA-N
rxn:5:194936:223456:227831,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(CC)c(C)c1,BMAOHXUFZUDCDT-UHFFFAOYSA-N
rxn:5:179535:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC(C)C)cc(C#N)cc1C1CC1,KWZRPZIBQWNLCU-UHFFFAOYSA-N
rxn:5:180880:223456:228013,C#Cc1cc(-c2ccc(F)c(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,HLTJRANYFTXSOB-UHFFFAOYSA-N
rxn:5:191333:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2CC#N)cc(C#N)cc1C1CC1,ZACIWLJHFWWIHT-UHFFFAOYSA-N
rxn:5:194934:226320:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2(C#N)CC2)ccc1F,ZNIJQJYFRJBICX-UHFFFAOYSA-N
rxn:5:194936:223456:227115,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1F,XVXYIYHNOOEHRT-UHFFFAOYSA-N
rxn:5:194950:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)cc(C#N)cc1C1CC1,IPSCULUIPJXTTP-UHFFFAOYSA-N
rxn:5:180876:223456:227117,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cc(C)c1F,UUMGVNFCLHQFEQ-UHFFFAOYSA-N
rxn:5:194934:226326:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2(C#N)CC2)c1F,ZVWWMTIZDQHRAO-UHFFFAOYSA-N
rxn:5:179709:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CCC2)cc(C#N)cc1C1CC1,YBGBOTZUSGHDLQ-UHFFFAOYSA-N
rxn:5:180874:227055:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C2CC2)c1,SDKSCZMIHZPGLX-UHFFFAOYSA-N
rxn:5:180876:223456:227107,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1F,VSZLZHBIUPUFIL-UHFFFAOYSA-N
rxn:5:178712:223456:227837,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1,FMAQJVPMXQJSJM-UHFFFAOYSA-N
rxn:5:194936:223456:227035,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,IDINUEVTVNUGBG-UHFFFAOYSA-N
rxn:5:177191:227035:223456,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2CC(=O)C2CC2)cc(C2CC2)c1,GMOJCWSKESQMIF-UHFFFAOYSA-N
rxn:5:194936:223456:223324,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2cn[nH]c2c1,GTOIFFOUGMGAOO-UHFFFAOYSA-N
rxn:5:179189:223456:226134,CCC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,YSLNMZHHKMGZPY-UHFFFAOYSA-N
rxn:5:176754:223456:226134,CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,UIVCEDRIWLZKQN-UHFFFAOYSA-N
rxn:5:182501:223456:227035,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,DFMKEVKKUWPAMF-UHFFFAOYSA-N
rxn:5:195525:225824:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)cc(C(F)(F)F)c1,HFLXHMJUHCFBGC-UHFFFAOYSA-N
rxn:3:60582:27846:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc3ccc(F)cc3n2)nn1,CPTRKLILZWWWCJ-HVIUMASTSA-N
rxn:3:49499:38787:88460,N#Cc1cc(F)cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4)C45CC6CC(CC(C6)C4)C5)C3)nn2)c1,SJNIYVYHSWGPJL-XATHWGQYSA-N
rxn:3:49499:38961:90613,Cc1cc(C)cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C45CC6CC(CC(C6)C4)C5)C3)nn2)c1,FDNOUXJBQWOKAZ-UDOAOCFCSA-N
rxn:3:49156:9305:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,LVSGVYAUJLIJNW-UHFFFAOYSA-N
rxn:3:49499:32277:88460,Cc1cnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4)C45CC6CC(CC(C6)C4)C5)C3)nn2)cc1F,SZFDOGQISLEJOO-OPJIJBRKSA-N
rxn:3:49499:22938:115825,CCc1ccnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCC(C)CC4)C3)nn2)c1,USOKPDGNYLXZAW-GGKHIDRXSA-N
rxn:3:60580:37870:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc(C)c(F)c2F)nn1,KISNHGHXDBLEOP-KRWDZBQOSA-N
rxn:3:49499:32277:90613,Cc1cnc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C45CC6CC(CC(C6)C4)C5)C3)nn2)cc1F,PDMVHHLXUAUKHA-LCKRSPAKSA-N
rxn:3:59969:7626:102697,Cc1occc1C(NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(C#N)ccc4F)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,RLYVUJWFJWIZQZ-JDXNFCCISA-N
rxn:3:62550:38895:102697,Cc1ccc(-c2cn(C[C@@H]3CC[C@H]3C(=O)NC(c3ccoc3C)C3C4CC5CC(C4)CC3C5)nn2)cc1F,ITUAHKQOJCPOQQ-IJUZTDNISA-N
rxn:3:49499:27858:137857,O=C(NC(c1ccco1)C1CCCCCC1)[C@H]1C[C@H](Cn2cc(-c3ncc4c(n3)CCC4)nn2)C1,DHDVOTUVRBODLT-JRNRERIHSA-N
rxn:3:49499:2512:88460,N#Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4)C45CC6CC(CC(C6)C4)C5)C3)nn2)cc1F,YACZSBSPUXTORQ-MNPIZSQDSA-N
rxn:3:49499:31499:66398,Cn1nc(-c2cn(C[C@H]3C[C@H](C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3)nn2)cc1C(F)F,XXKYQXWLTXQXMG-PHRNBAHBSA-N
rxn:3:49499:31345:88460,Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccoc4)C45CC6CC(CC(C6)C4)C5)C3)nn2)nc1F,DSFWDPFQZMMRJL-SPVBYAKHSA-N
rxn:3:49156:3075:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)ccc(F)c2F)nn1,ZXONBACNJIVPES-UHFFFAOYSA-N
rxn:3:49499:23903:90613,Cc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C45CC6CC(CC(C6)C4)C5)C3)nn2)cc(C(F)F)c1,VLZZXNKPFLFIMO-QMTJSTHBSA-N
rxn:3:60582:2607:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,YABCGVRVTHONGJ-VRKFHHGPSA-N
rxn:3:49499:2719:66398,Cn1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3)nn2)c(C(F)F)n1,GPLKIJGWSLNABU-OMNPBQNHSA-N
rxn:3:62550:6409:69103,O=C(NC1(C2CC3CCC2C3)CC1)[C@@H]1CC[C@H]1Cn1cc(-c2ccc(-c3ccncc3)cc2)nn1,JIZIQYYQOWFTMX-BUWCSBMXSA-N
rxn:3:60580:881:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,NFPOLLIVEAXFNP-IBGZPJMESA-N
rxn:3:59969:38870:102697,Cc1occc1C(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(F)c(C#N)c4)nn3)[C@@H]1C2)C1C2CC3CC(C2)CC1C3,ISJWEANALKPRPP-MUZZDJHUSA-N
rxn:3:49156:2934:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,FGWSXLDGIOCHLK-UHFFFAOYSA-N
rxn:3:60580:2990:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(F)c(C)cc2F)nn1,XNPYZFRPCPGXMT-IBGZPJMESA-N
rxn:3:49156:2266:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)cc2F)nn1,HXFREFDOSWVWAM-UHFFFAOYSA-N
rxn:3:60580:881:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,IIRFKNWSSSWBSF-KDOFPFPSSA-N
rxn:3:60580:27844:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccc3c(F)cccc3n2)nn1,JTJKJTZDMNJAOV-YOMUGFJLSA-N
rxn:3:49156:9305:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,ITVBXSJDDSQDLO-UHFFFAOYSA-N
rxn:3:49499:6381:137857,O=C(NC(c1ccco1)C1CCCCCC1)[C@H]1C[C@H](Cn2cc(-c3cc(C4CC4)ncn3)nn2)C1,ZAMJCDKIYCNFFG-KQAFIPIZSA-N
rxn:1:62688:11759,CCN1CCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,OWDIIHWTOVJANE-UHFFFAOYSA-N
rxn:1:62688:771,ICCC1(CCc2cn(-c3cc(I)cc(I)c3I)nn2)N=N1,AIBTUYQDBISWBA-UHFFFAOYSA-N
rxn:1:62688:2120,NC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)CC1CC1,IUPUFDQCRQHPKL-UHFFFAOYSA-N
rxn:1:62688:8634,CN(C)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,ZQDJVCLWUPAKMV-UHFFFAOYSA-N
rxn:1:62688:32421,Brc1cnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)[nH]1,UKDNMBNNIXUXSI-UHFFFAOYSA-N
rxn:1:62688:2730,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC(F)(F)C1,OOWYBCCEFYYJKB-UHFFFAOYSA-N
rxn:1:61858:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2CNCC2(F)F)nn1,WWSLHPMGSPKKAZ-UHFFFAOYSA-N
rxn:1:62688:28477,CC(C)C[C@@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,DRLZOLZUHUPZEH-SNVBAGLBSA-N
rxn:1:62688:11688,OC1CCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,QWUWMRRXMNZTCX-UHFFFAOYSA-N
rxn:1:62688:38311,O[C@@H]1CCC[C@@H]1Cc1cn(-c2cc(I)cc(I)c2I)nn1,QWUWMRRXMNZTCX-AMIZOPFISA-N
rxn:1:60111:38681,Brc1ccc(-c2cn(I)nn2)cn1,QVZPWSHISSHACO-UHFFFAOYSA-N
rxn:1:62688:898,O=C1CCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,XNLMDCNAVFRYMU-UHFFFAOYSA-N
rxn:1:62588:23198,O=CCC(c1cn(C2CCCC2I)nn1)C1CC1,VMZLQBPNRVAWFM-UHFFFAOYSA-N
rxn:1:62688:4900,CC(C)C(Br)c1nnc([C@@H](N)Cc2cn(-c3cc(I)cc(I)c3I)nn2)o1,OIUMELHWABXRQS-AMGKYWFPSA-N
rxn:1:62688:2463,O=C(O)CNC(=O)c1cn(-c2cc(I)cc(I)c2I)nn1,TUHLKOJDISRCOE-UHFFFAOYSA-N
rxn:1:62688:31723,COC1CC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,QRBAYGNXZAYMEH-UHFFFAOYSA-N
rxn:1:62688:94,CC1OCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,CFSHRBZLUNUMGV-UHFFFAOYSA-N
rxn:1:62688:7253,CC(C)[C@@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,KOWDIUDRKDUTLL-GFCCVEGCSA-N
rxn:1:62688:13968,CC(C)(C)CC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,HRUBQIKFSLWZRR-UHFFFAOYSA-N
rxn:1:62688:38388,CCC(N)(CC)c1cn(-c2cc(I)cc(I)c2I)nn1,ORWDUAJEUCSQQK-UHFFFAOYSA-N
rxn:1:62688:31025,CC(C)C[C@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,DRLZOLZUHUPZEH-JTQLQIEISA-N
rxn:1:62688:2080,CCCCC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,QQXQXWQKSXXFPN-UHFFFAOYSA-N
rxn:1:62688:39286,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCO1,FFAPLTWCZFOIAB-UHFFFAOYSA-N
rxn:1:62688:28479,CN(CCCl)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DSIPOAGGUQJFDA-UHFFFAOYSA-N
rxn:1:62688:13973,CNC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,KNABQVKGWSKACQ-UHFFFAOYSA-N
rxn:1:62688:38708,O=C1N[C@H](c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,NSKPWBNURPLYGQ-QMMMGPOBSA-N
rxn:1:62688:2457,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,FDKVVZVPDDTPFR-UHFFFAOYSA-N
rxn:1:49433:11646,O=C(Cl)OCc1cn(C2(CI)CNC2)nn1,FHVAFWOBUYWVMJ-UHFFFAOYSA-N
rxn:1:62688:12261,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)COCCOC1,DTBGRASCFDTLMR-UHFFFAOYSA-N
rxn:1:62688:2139,CC1(C)CCC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,OMNBJGKTGWYCMY-UHFFFAOYSA-N
rxn:1:62688:4689,Nc1nonc1Cc1cn(-c2cc(I)cc(I)c2I)nn1,JVCVUYKQRUCYBH-UHFFFAOYSA-N
rxn:1:62688:28492,CC(Br)Cc1cn(-c2cc(I)cc(I)c2I)nn1,AGHGJMZXCJBCKB-UHFFFAOYSA-N
rxn:1:62688:23092,CC1(C)CC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,BXTVYEDYBUJVOR-UHFFFAOYSA-N
rxn:1:62688:3009,CC(C)(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCOC1,DERSYOIOKNOEIZ-UHFFFAOYSA-N
rxn:1:62688:12247,OCC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,SEFLWCZDTKFYIN-UHFFFAOYSA-N
rxn:2:138879:149814,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc2nn(C)cc12,ZANSOFSHCYDPRY-UHFFFAOYSA-N
rxn:2:73951:171533,COc1cc(C)c(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)cc1C,MORLVDRELHUYTO-UHFFFAOYSA-N
rxn:2:166916:145444,CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1ccc(-c2ccc3c(c2)CCO3)cc1,BDUQSIKMASOQCU-UHFFFAOYSA-N
rxn:2:138879:126699,CCN1CCc2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc21,YIUOCVMCCXZUQB-UHFFFAOYSA-N
rxn:2:138879:69615,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(n1)CCCC2,JXJVOKKHCCRAOS-UHFFFAOYSA-N
rxn:2:138879:113405,Cc1nc2c(NC(C)c3ccc4c(c3)CCCC4)n[nH]c(=O)n2n1,FHVBXUYDKDLLBL-UHFFFAOYSA-N
rxn:2:73951:97906,Cc1cc(C(C)(C)C)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,YXOWLFWCGJHFCB-UHFFFAOYSA-N
rxn:2:138879:164654,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccn(-c2ccccc2)n1,LUHMWEUCLRIGPU-UHFFFAOYSA-N
rxn:2:138879:169236,COc1ccc2oc(-c3cc(C)c(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c(C)c3)cc2c1,BPEOXYKBEBHZNV-UHFFFAOYSA-N
rxn:2:138879:113949,CCc1cc(OC)ccc1C(Nc1n[nH]c(=O)n2nc(C)nc12)C1CC1,FSVXMWHGSHDQMA-UHFFFAOYSA-N
rxn:2:138879:81716,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)c(OC)c(C)c1,BYSDHVRFTVESJJ-UHFFFAOYSA-N
rxn:2:138879:158796,CCOc1cc(C)c(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)cn1,DMKNMIYQBTVFGT-UHFFFAOYSA-N
rxn:2:138879:88580,CCc1cc(OC)ccc1C(CC)Nc1n[nH]c(=O)n2nc(C)nc12,LPQADSOWDOAROR-UHFFFAOYSA-N
rxn:2:138879:98838,CCOc1cc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1C,FUNBURKGDOBUAB-UHFFFAOYSA-N
rxn:2:138879:85188,CCCOc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1C,GKJGHTISHKACLS-UHFFFAOYSA-N
rxn:2:138879:153739,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(=O)[nH]c(=O)[nH]c5c4)c(C)c3)n[nH]c(=O)n2n1,OVRWYYZLJRXTPV-UHFFFAOYSA-N
rxn:2:138879:124193,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c2c1CCC2,FBBOKZRPRDLNTE-UHFFFAOYSA-N
rxn:2:138879:110519,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C(C)C,FSFMBRUNMDLNBK-UHFFFAOYSA-N
rxn:2:73951:170015,COc1cc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)ccc1C,AGSBDZZPMCCADG-UHFFFAOYSA-N
rxn:2:138879:138244,Cc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(OC(C)C)c1,DJXAINFBJKNBOT-UHFFFAOYSA-N
rxn:2:138879:136791,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c2c1CCCC2,OPNLMWPIZLKICL-UHFFFAOYSA-N
rxn:2:73951:159172,COc1ccc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)cc1OC,HSEZRMWOYVJTPF-UHFFFAOYSA-N
rxn:2:138879:153265,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2[nH]c(=O)[nH]c2c1,GYFRCODLIHUKGH-UHFFFAOYSA-N
rxn:2:138879:103108,CCc1cc(OC)ccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,PVDIDBGWWGBOKZ-UHFFFAOYSA-N
rxn:2:102148:71998,CCC(C)c1cc(NC(C)c2c[nH]c3nccc(C)c23)nc(C2CC2)n1,XHZFKAZUZCBUGH-UHFFFAOYSA-N
rxn:2:138879:147508,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnn(C2CCCC2)c1,ROFMPRDVRACYDI-UHFFFAOYSA-N
rxn:2:102148:96355,CCC(C)c1cc(NC(C)c2c[nH]c3nccc(OC)c23)nc(C2CC2)n1,FCJQUUKARVKISA-UHFFFAOYSA-N
rxn:2:126818:153739,Cc1cc(C(C)Nc2ccc(-c3cn[nH]c3)cn2)ccc1-c1ccc2c(=O)[nH]c(=O)[nH]c2c1,XOZRUOCVFKTRQE-UHFFFAOYSA-N
rxn:2:74287:163916,Cc1cc(-c2ccc(C(C)Nc3nc(=O)nc(C4(C)CCCC4)[nH]3)cc2C)c(=O)[nH]n1,XNBKYIGHHUEBLI-UHFFFAOYSA-N
rxn:2:106941:163916,CCCC1(c2nc(=O)nc(NC(C)c3ccc(-c4cc(C)n[nH]c4=O)c(C)c3)[nH]2)CC1,QDOUSKKLENCAIT-UHFFFAOYSA-N
rxn:2:138879:159172,COc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cc1OC,SEIBGAKZJWBCSO-UHFFFAOYSA-N
rxn:2:138879:169150,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5oc(C)nc5c4)c3)n[nH]c(=O)n2n1,MXJTUBQJYNBNLY-UHFFFAOYSA-N
rxn:2:73951:171209,Cc1cccc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)c1,RSXNKCAISISDNF-UHFFFAOYSA-N
rxn:2:138879:172269,CCC(C)c1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)cc1,RIKVXXIZZURMSB-UHFFFAOYSA-N
rxn:2:138879:170015,COc1cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)ccc1C,KEJIDUICIFNDTQ-UHFFFAOYSA-N
rxn:2:138879:133993,CCOc1cc(C)ccc1C(CC)Nc1n[nH]c(=O)n2nc(C)nc12,VAGKFXXZVRRJAL-UHFFFAOYSA-N
rxn:3:59820:39535:137857,O=C(NC(c1ccco1)C1CCCCCC1)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,SPVIQRRJRQYPKO-UHFFFAOYSA-N
rxn:3:59820:15542:142033,CCC(C)n1cc(-c2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)c(CC(C)C)n1,BTUFCYQFKRMGII-UHFFFAOYSA-N
rxn:3:60582:38644:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)cc(F)cc2F)nn1,FKWOYCZVAIHMAQ-LJQANCHMSA-N
rxn:3:60582:3075:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)ccc(F)c2F)nn1,SNOZMCBMQPISBE-GOSISDBHSA-N
rxn:3:60580:38333:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,YOLTYYYQLVLMFX-FQEVSTJZSA-N
rxn:3:60580:38256:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2)nn1,VQXMHHAQEOWOCX-IBGZPJMESA-N
rxn:3:49156:38890:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cccc(F)c2F)nn1,QJMUXFQFJVHIJK-UHFFFAOYSA-N
rxn:3:60580:881:72412,C=CC[C@@H](C(=O)N[C@H](C)CC1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,LNWJAJMGTXLBML-KUHUBIRLSA-N
rxn:3:41420:2659:88237,CC(C)(F)C(C)(C)c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,BRLFQQWKKKNNNT-UHFFFAOYSA-N
rxn:3:60580:881:121149,C=CC[C@@H](C(=O)NC1(C2(C)CC2)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,GVNBRUGXMLQVDQ-SFHVURJKSA-N
rxn:3:60580:9305:74826,C=CC[C@@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,WLHWGUOBOBEMCS-YFKXAPIDSA-N
rxn:3:59820:23348:137857,CCC(C)c1cn(-c2cc(C(=O)NC(c3ccco3)C3CCCCCC3)cc(C(F)(F)F)c2)nn1,HZBKICUDCREBIP-UHFFFAOYSA-N
rxn:3:60580:881:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,NYADLTSSEJYVEV-IBGZPJMESA-N
rxn:3:60582:9305:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,CWXBEIAOQQABOM-HXUWFJFHSA-N
rxn:3:60580:2607:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,YABCGVRVTHONGJ-YMISUZCDSA-N
rxn:3:60582:881:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,NYADLTSSEJYVEV-LJQANCHMSA-N
rxn:3:60580:881:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,MEWQTIDEAUANLX-JSOIOWGOSA-N
rxn:3:49156:4287:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,LKAJKPSQFUGZLQ-UHFFFAOYSA-N
rxn:3:60582:38890:114617,C=CC[C@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cccc(F)c2F)nn1,HTIRSKMONTZINK-GOSISDBHSA-N
rxn:3:49156:38890:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cccc(F)c2F)nn1,CSTVDHWSDFWLNH-UHFFFAOYSA-N
rxn:3:60582:881:84681,C=CC[C@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,NFPOLLIVEAXFNP-LJQANCHMSA-N
rxn:3:60580:38894:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cc(C)ccc2F)nn1,ZEBWGEALGODLPY-KDOFPFPSSA-N
rxn:3:60582:881:99519,C=CC[C@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2cc(C)cc(F)c2)nn1,OKEFFUXSTBICKF-ITXXBFQVSA-N
rxn:3:60580:9305:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,ZBVLJEPARDYTCI-IBGZPJMESA-N
rxn:3:60580:3254:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc(C)c3ccccc23)nn1,OLAQSGYSJKVBNE-QHCPKHFHSA-N
rxn:3:60582:38333:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,YOLTYYYQLVLMFX-HXUWFJFHSA-N
rxn:3:60580:38845:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(F)c(C)c2)nn1,HCQHUIMJZQJXJV-KSSFIOAISA-N
rxn:3:60580:38272:124975,C=CC[C@@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,XYPCCRZGEVEEQH-BUXKBTBVSA-N
rxn:3:60580:881:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,XQZVXPOYWIFKMC-GGPKGHCWSA-N
rxn:3:47746:39535:88237,O=C(NOC1CC1)c1cn(C2CC2)c2c(F)c(-n3cc(C4(C5CC5)CC4)nn3)c(F)cc2c1=O,SEWMYBFFHUIJIY-UHFFFAOYSA-N
rxn:3:60580:2266:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)cc2F)nn1,COYMRBUNQLDGDN-FQEVSTJZSA-N
rxn:3:60582:881:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,MEWQTIDEAUANLX-LWEYNCJUSA-N
rxn:3:60580:881:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(C)cc(F)c2)nn1,UUBRFZOVEAWPHW-SFHVURJKSA-N
rxn:3:60582:38890:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cccc(F)c2F)nn1,PRLUEWFPTXCQQS-LJQANCHMSA-N
rxn:3:60582:38845:91964,C=CC[C@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2ccc(F)c(C)c2)nn1,HCQHUIMJZQJXJV-RDTXWAMCSA-N
rxn:3:59820:39535:88237,O=C(NOC1CC1)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,WODKTHWHSPNZAS-UHFFFAOYSA-N
rxn:3:49156:38590:136788,CCC(CC)C1(NC(=O)C(COC)n2cc(-c3cc(F)cc(F)c3)nn2)CC1,CGOYYGWURPACFN-UHFFFAOYSA-N
rxn:3:49156:1672:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2F)nn1,BVQOKYZWPVRPHD-UHFFFAOYSA-N
rxn:3:49156:4287:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,SMQGPKHFUSGYQH-UHFFFAOYSA-N
rxn:3:60580:881:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2cc(C)cc(F)c2)nn1,OKEFFUXSTBICKF-YVNUBYTISA-N
rxn:4:210558:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3c(c2)nc(Cl)n3C2CC2)c1[N+](=O)[O-],RIJPGQPITDPNAK-UHFFFAOYSA-N
rxn:4:220837:228152,CCOc1ccc(Cl)cc1-c1c[nH]c2ncnc(C#N)c12,MURYYUJASBKJKR-UHFFFAOYSA-N
rxn:4:191700:224302,COCc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1Cl,QWBRTRJXTSUTLM-UHFFFAOYSA-N
rxn:4:195789:226043,COc1c(C)cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])nc1Cl,FQJZSRFCHIKTJH-UHFFFAOYSA-N
rxn:4:178687:227793,O=[N+]([O-])c1cc(-c2c(F)cc(F)cc2OC(F)F)c(F)cc1Cl,JRNYMLGKUPCLBU-UHFFFAOYSA-N
rxn:4:188744:228251,COc1cc(Cl)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)cc1C,QIWVFGZPBYEBRA-UHFFFAOYSA-N
rxn:4:218432:226336,Cn1cc(-c2cc(C#N)c(C3CC3)cc2Cl)c2ncnc(Cl)c21,XOQRZDHCSJANBV-UHFFFAOYSA-N
rxn:4:220837:225206,Cc1cc(C2CC2)c(-c2c[nH]c3ncnc(C#N)c23)cc1C(F)(F)F,IBTLXPZFRQNQLD-UHFFFAOYSA-N
rxn:4:217491:226493,COCCOc1ccc(-c2ccc3c(C#N)n[nH]c3c2C)c(Cl)c1,RUFMSCYJOQHDGT-UHFFFAOYSA-N
rxn:4:188408:226043,COc1c(F)cc(Cl)c(-c2ccc(OC(C)C#N)c(Cl)c2)c1[N+](=O)[O-],JCWFLQUQWQFQJM-UHFFFAOYSA-N
rxn:4:191683:226043,CCOc1ccc(Cl)nc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],KDSPRKFDLGLGFW-UHFFFAOYSA-N
rxn:4:204990:226043,COc1c(F)cc(Cl)c(-c2c(F)c(C#N)c(F)c(F)c2C#N)c1[N+](=O)[O-],HDLQNKGNBUMBKR-UHFFFAOYSA-N
rxn:4:191700:224652,COCc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1Cl,GRNRXGOYXWRZON-UHFFFAOYSA-N
rxn:4:220564:223371,O=[N+]([O-])c1nc(-c2cc(Cl)cc3[nH]ncc23)n[nH]1,KEGRSJJYQRQMND-UHFFFAOYSA-N
rxn:4:188249:223386,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1cc(/C=N/O)ccc1Cl,KYSBSYKCVUMFMO-DNTJNYDQSA-N
rxn:4:217536:227980,CCn1cc(-c2ccc(C3CC3)cc2F)c2ncnc(Cl)c21,HRJQTKCPHYSDQA-UHFFFAOYSA-N
rxn:4:217536:228004,CCn1cc(-c2ccc(C3CC3)c(Cl)c2)c2ncnc(Cl)c21,AFSJCPUQIFMCGS-UHFFFAOYSA-N
rxn:4:188249:223385,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1cc(C=NO)ccc1Cl,KYSBSYKCVUMFMO-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:4:191694:226043,COc1c(F)cc(Cl)c(-c2ccc(CON)cc2Cl)c1[N+](=O)[O-],FWDXQHDPUBDNEY-UHFFFAOYSA-N
rxn:4:197428:226043,COc1c(F)cc(Cl)c(-c2cc3c(C(C)=O)c[nH]c3cc2Cl)c1[N+](=O)[O-],YAYRFUPSWJAVIS-UHFFFAOYSA-N
rxn:4:188070:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)ccc2OCC#N)ccc1Cl,NBCMQESRGYYWAE-UHFFFAOYSA-N
rxn:4:218439:227101,Cc1cc(-c2c(C)[nH]c3c(Cl)ncnc23)c(Cl)cc1C1CC1,LCSRJPUHMQDTKZ-UHFFFAOYSA-N
rxn:4:178736:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2ccc(Cl)c(C(=O)C(F)F)c2)c1,DWTHXJMLBDVIFB-UHFFFAOYSA-N
rxn:4:178754:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)ccc2C(=O)C(F)(F)F)c1[N+](=O)[O-],IVVNXVINNSLRLQ-UHFFFAOYSA-N
rxn:4:176649:224302,COc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C(=O)C(F)F,BNJSOZVQZZGQGN-UHFFFAOYSA-N
rxn:4:216394:222683,COc1ccc(CNc2ncc(-c3n[nH]c(OC)n3)cn2)cc1,TZSRPCIMMMPLGS-UHFFFAOYSA-N
rxn:4:220564:226747,CCc1ncc(-c2n[nH]c([N+](=O)[O-])n2)cc1C(F)(F)F,JDWOGCXRTPCEIL-UHFFFAOYSA-N
rxn:4:218439:227100,Cc1cc(C2CC2)cc(F)c1-c1c(C)[nH]c2c(Cl)ncnc12,GUOOTAWGVCPJFY-UHFFFAOYSA-N
rxn:4:195362:226043,COc1ncc(Cl)cc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],FMXRRGLEJKALBG-UHFFFAOYSA-N
rxn:4:182710:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)c3c(c2)C(=O)CO3)c1F,YEVFIHSXLAZKQL-UHFFFAOYSA-N
rxn:1:61753:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2COCC2(F)F)nn1,GSGXTDZWSABVIU-UHFFFAOYSA-N
rxn:1:41711:39085,O=Cc1cn(-c2ccc(I)cc2Br)nn1,NSJOAQWBFHLBQT-UHFFFAOYSA-N
rxn:1:61858:2763,Oc1c(Br)cc(Cl)cc1-c1cn(C2CNCC2(F)F)nn1,VPMPCSOBUQALJN-UHFFFAOYSA-N
rxn:1:62688:39076,Ic1cc(I)c(I)c(-n2cc([C@H]3CCCN3)nn2)c1,HIGTVHVWZYIYOB-SECBINFHSA-N
rxn:1:62688:1953,CC(C)(CO)CCc1cn(-c2cc(I)cc(I)c2I)nn1,SPBHLJIZBIJVEU-UHFFFAOYSA-N
rxn:1:62688:2427,Cc1ncc(C(=O)O)c(NOCc2cn(-c3cc(I)cc(I)c3I)nn2)n1,YUUMMAGHITVSDF-UHFFFAOYSA-N
rxn:1:62688:39389,Ic1cc(I)c(I)c(-n2cc(Cn3cncn3)nn2)c1,KFFHJGSQVJYXHW-UHFFFAOYSA-N
rxn:1:62688:31399,N[C@@H]1CCC[C@@H]1Cc1cn(-c2cc(I)cc(I)c2I)nn1,XDKNHSGJVJTOEL-PRHODGIISA-N
rxn:1:62688:6569,OCC(F)(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,XUSWFWQZACRGHJ-UHFFFAOYSA-N
rxn:1:62688:39449,O=c1[nH][nH]c(=O)n1CCc1cn(-c2cc(I)cc(I)c2I)nn1,MBJRVJZNHHGDLH-UHFFFAOYSA-N
rxn:1:62588:24172,C[C@H]1CNC[C@@H]1c1cn(C2CCCC2I)nn1,YHOHGESLGGYZJD-RKVXJDFWSA-N
rxn:1:62688:6548,CNCC(C)(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,MAJJEQXUZZEZCT-UHFFFAOYSA-N
rxn:1:49433:70,O=C(CBr)OCc1cn(C2(CI)CNC2)nn1,OLBDULFHHWBHTN-UHFFFAOYSA-N
rxn:1:60111:1570,ON=Cc1cc(I)c(OCc2cn(I)nn2)c(I)c1,AGFMKAMVJWSHKY-UHFFFAOYSA-N
rxn:1:62688:5562,Brc1nc(Br)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)n1,AKNDDSZLXMUERY-UHFFFAOYSA-N
rxn:1:62688:7063,Ic1cc(I)c(I)c(-n2cc(C34CCCN3CCC4)nn2)c1,XQHXTPVYMPRWKU-UHFFFAOYSA-N
rxn:1:62688:8588,BrCCC1(CCc2cn(-c3cc(I)cc(I)c3I)nn2)N=N1,GKKMUEPEWXDALW-UHFFFAOYSA-N
rxn:1:61827:6348,O=C(Cl)OC1(c2cn(-c3ccc(I)c(Br)c3)nn2)CCOC1,YHZQGGFNLQLORI-UHFFFAOYSA-N
rxn:1:59278:2763,OCC(F)(F)Cn1cc(-c2cc(Cl)cc(Br)c2O)nn1,GHJUKZXXLZBJDC-UHFFFAOYSA-N
rxn:1:42029:6349,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCCC3)nn2)cc1I,OWACDNRNCWLPBJ-UHFFFAOYSA-N
rxn:1:62688:8674,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCCC1,ZSYOMWXUCJVRFH-UHFFFAOYSA-N
rxn:1:62688:24354,O=C1NCC2(c3cn(-c4cc(I)cc(I)c4I)nn3)CCC12,MEVTXIFCGZQLNX-UHFFFAOYSA-N
rxn:1:62688:2189,COCCC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,LTSUAAINVCZNFG-UHFFFAOYSA-N
rxn:1:62688:5938,CC(C)(Oc1cnc(N)cn1)c1cn(-c2cc(I)cc(I)c2I)nn1,YJTUUXNDMLUCMU-UHFFFAOYSA-N
rxn:1:62688:2093,CN1CCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,BSYNBKNTXICBAU-UHFFFAOYSA-N
rxn:1:62688:38316,O[C@@H]1CCC[C@H]1Cc1cn(-c2cc(I)cc(I)c2I)nn1,QWUWMRRXMNZTCX-ISVAXAHUSA-N
rxn:1:62688:2100,NC1(CC(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,FKNNLFAAFGCMMM-UHFFFAOYSA-N
rxn:1:62688:4133,O=C(O)CCNC(=O)c1cn(-c2cc(I)cc(I)c2I)nn1,OCKBXPGDHWUUFB-UHFFFAOYSA-N
rxn:1:62588:23883,OC[C@H]1CNC[C@H]1c1cn(C2CCCC2I)nn1,ZJUKSYPQQJJCJM-XTQFYOIMSA-N
rxn:1:62688:11935,CC(O)C(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,FHXGDERMSOWHGO-UHFFFAOYSA-N
rxn:1:62688:38425,COCC(N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,SMJXWEANEZICPE-UHFFFAOYSA-N
rxn:1:62688:38524,NC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,YHGIZALDIHKUEQ-UHFFFAOYSA-N
rxn:1:62688:39088,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCCC1,YUUFYKFNNRBGJA-UHFFFAOYSA-N
rxn:1:62688:31108,CC(O)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,VKFUHJFCOMWYSL-UHFFFAOYSA-N
rxn:1:62688:8607,CN(C)C(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,WPIRNHJSNZYSOT-UHFFFAOYSA-N
rxn:1:62688:23101,CC1(C)CNCC1c1cn(-c2cc(I)cc(I)c2I)nn1,HQVWXRSVLBFFGG-UHFFFAOYSA-N
rxn:5:199091:228127:226854,COc1cccc(C#N)c1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,KTPWFQJHLNPLLP-UHFFFAOYSA-N
rxn:5:194934:227113:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)c(F)cc1C,HOFINHMLTCWFRV-UHFFFAOYSA-N
rxn:5:198666:223456:227102,CC(C)(C)c1ccc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,JUHLOTSCIFSLAB-UHFFFAOYSA-N
rxn:5:194934:227821:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C)c1CC,ULEBGIXKFSVMAQ-UHFFFAOYSA-N
rxn:5:198636:228514:223456,O=c1ccc(-c2cc3cccc(-c4cccc(C5CC5)c4)c3cn2)n[nH]1,SFAPVNHPLIMVHA-UHFFFAOYSA-N
rxn:5:180879:226320:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2(C#N)CC2)ccc1F,NKHMSXFHWUFELK-UHFFFAOYSA-N
rxn:5:194936:223456:227107,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1F,QTCXTOIAHLOMMA-UHFFFAOYSA-N
rxn:5:188461:223233:227115,COC(=O)c1cc([N+](=O)[O-])cc(-c2ccc(-c3ccn[nH]3)cc2)c1-c1cc(C)c(C2CC2)cc1F,NPDMATDLXOJADY-UHFFFAOYSA-N
rxn:5:199091:228779:226854,COc1ccc(F)cc1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,GYQUTVNOFLNQIQ-UHFFFAOYSA-N
rxn:5:198666:223456:227036,N#Cc1ccc(C2CC2)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,IRDYADHLKPDCOI-UHFFFAOYSA-N
rxn:5:195525:228018:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(C2CC2)c1,JLTPJSWLNYQVRO-UHFFFAOYSA-N
rxn:5:194936:223456:227874,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2occc2c1,SOWAAOABRWBCQE-UHFFFAOYSA-N
rxn:5:198636:227113:223456,Cc1cc(F)c(C2CC2)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,FDCFHVRYHBIUGT-UHFFFAOYSA-N
rxn:5:195525:225816:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)ccc1C(F)(F)F,ANBSHRVLGYGHEM-UHFFFAOYSA-N
rxn:5:178711:223456:225851,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2ccnc2C)c1,YZCDSSWFMVCPGR-UHFFFAOYSA-N
rxn:5:178712:223456:227107,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1F,FPEVDYPGAPSXII-UHFFFAOYSA-N
rxn:5:182635:228018:223456,O=c1ccc(-c2ccc(-c3cc(F)cc(C4CC4)c3)c3ccoc23)n[nH]1,WPFNPZIOCSFBJG-UHFFFAOYSA-N
rxn:5:194934:228401:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(F)c1OC,UBXPPYYIKKVYBJ-UHFFFAOYSA-N
rxn:5:194934:228540:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1COC2,WFBJMVUUWPXZNP-UHFFFAOYSA-N
rxn:5:198636:227826:223456,CC(C)(C)c1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,RJQMHHHSVRESBC-UHFFFAOYSA-N
rxn:5:198636:227447:223456,O=c1ccc(-c2cc3cccc(-c4c(F)ccc(C5CC5)c4F)c3cn2)n[nH]1,IZKOYYCNBXELHD-UHFFFAOYSA-N
rxn:5:198636:227094:223456,O=c1ccc(-c2cc3cccc(-c4cnccc4C4CCCC4)c3cn2)n[nH]1,RDFLWPUMSLXQFP-UHFFFAOYSA-N
rxn:5:194934:228780:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(F)c1OC,ISINDJGQYDCSGY-UHFFFAOYSA-N
rxn:5:180876:223456:228013,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(C2CC2)c1,GOZMUXVEDZVPGH-UHFFFAOYSA-N
rxn:5:198636:227035:223456,N#Cc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc(C2CC2)c1,XVXOCBXLZQMNQP-UHFFFAOYSA-N
rxn:5:180876:223456:226924,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1C,BGWDXLFDNRGNAN-UHFFFAOYSA-N
rxn:5:194936:223456:223319,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2[nH]ncc2c1,NMZGSOHUPKOZGC-UHFFFAOYSA-N
rxn:5:194934:225851:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2ccnc2C)c1,GNGPOLGCWPFJFW-UHFFFAOYSA-N
rxn:5:198636:227997:223456,O=c1ccc(-c2cc3cccc(-c4cc(C5CC5)ccc4F)c3cn2)n[nH]1,RALSXMYYWDTTSM-UHFFFAOYSA-N
rxn:5:199060:226854:228486,COc1ccc(F)c(-c2ccnc3cc(-c4cc(F)cc([N+](=O)[O-])c4)c(C)cc23)c1[N+](=O)[O-],MERSYUHXBDAMAA-UHFFFAOYSA-N
rxn:5:195464:228983:223324,C#Cc1ccccc1-c1cc(C)cc(-c2cc(C)c3cn[nH]c3c2)c1C#N,NYHXWEQFUKNREK-UHFFFAOYSA-N
rxn:5:180882:223456:227107,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1F,YMQZUJOLKBIUTF-UHFFFAOYSA-N
rxn:5:198636:227985:223456,CC(C)c1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)ccc1F,NFTKAHQUVWIYNI-UHFFFAOYSA-N
rxn:5:198636:226920:223456,Cc1ccc(C(C)(C)C)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,WHZVVCJIAQHYNF-UHFFFAOYSA-N
rxn:1:62688:4180,CCC(C)(C#N)NCc1cn(-c2cc(I)cc(I)c2I)nn1,JKKSUARFORQYLV-UHFFFAOYSA-N
rxn:1:62688:23818,Ic1cc(I)c(I)c(-n2cc(C3(n4ccnn4)CCOCC3)nn2)c1,PGBFWXOQJNXCHF-UHFFFAOYSA-N
rxn:1:62588:1582,NC(c1cn(C2CCCC2I)nn1)C1CC1,WZKDLADHSMHBFV-UHFFFAOYSA-N
rxn:1:62588:23837,N[C@@H]1CC[C@H]1c1cn(C2CCCC2I)nn1,JYRAYEMBQXPZGV-DLMHNBQMSA-N
rxn:1:62688:23807,Ic1cc(I)c(I)c(-n2cc(C3(n4cncn4)CCC3)nn2)c1,PWSOXLTXPMEZSZ-UHFFFAOYSA-N
rxn:1:62688:2059,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,YHKHPLMKNKOLIC-UHFFFAOYSA-N
rxn:1:53562:1582,NC(c1cn(Cc2ccc(Br)cc2I)nn1)C1CC1,ZSJXKVJSBIVLIM-UHFFFAOYSA-N
rxn:1:60111:3123,Brc1cnc(Br)c(-c2cn(I)nn2)c1,CNAOWWRAAPLYJC-UHFFFAOYSA-N
rxn:1:53562:38413,CC(C)C(N)c1cn(Cc2ccc(Br)cc2I)nn1,WZUAKEXLUYQBIJ-UHFFFAOYSA-N
rxn:1:62688:27643,O=C1CC(Cl)CN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,ZVUFFJCPRVXSBT-UHFFFAOYSA-N
rxn:1:53562:2058,NC1(c2cn(Cc3ccc(Br)cc3I)nn2)CCOC1,MXBLFLASSOQZDD-UHFFFAOYSA-N
rxn:1:62688:2461,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCOC1,ZYEVQDZBXRTEIQ-UHFFFAOYSA-N
rxn:1:42029:6345,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCCC(C)(C)C3)nn2)cc1I,PFSYXUYAFXBIDS-UHFFFAOYSA-N
rxn:1:53562:94,CC1OCCC1c1cn(Cc2ccc(Br)cc2I)nn1,MIYNHXYABNYPCS-UHFFFAOYSA-N
rxn:1:62688:28514,CNC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,CTHRUIFGUSHDLE-UHFFFAOYSA-N
rxn:1:62588:23834,N[C@@H]1CC[C@@H]1c1cn(C2CCCC2I)nn1,JYRAYEMBQXPZGV-PRXWZZOHSA-N
rxn:1:62688:6277,O[C@@H]1COC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,ZEORQYRMKDQJAT-WRWORJQWSA-N
rxn:1:62688:2169,NC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,JJCLCNBFCBOBMR-UHFFFAOYSA-N
rxn:1:62688:32147,NC1CCCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,WYPIRBWPJFWSHQ-UHFFFAOYSA-N
rxn:1:62688:2480,CC1CCCC1(C=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,TXNKZYGNFKHJTG-UHFFFAOYSA-N
rxn:1:62688:29989,OC1CCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,SHIKQNIDVGCYSE-UHFFFAOYSA-N
rxn:1:62688:39444,CC(C)(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,YKAQFOYOTUCFFA-UHFFFAOYSA-N
rxn:1:53562:8701,CC1(C)CNC1c1cn(Cc2ccc(Br)cc2I)nn1,RGAICQMUUAJXHY-UHFFFAOYSA-N
rxn:1:56080:23629,CC(c1cn(CC2(CN)CC2)nn1)n1cc(I)cn1,GYJPTBQDFFONIH-UHFFFAOYSA-N
rxn:1:62688:698,C[N+](C)(CCO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,GWKLENTYEASWOW-UHFFFAOYSA-N
rxn:1:43697:771,Clc1ccc(I)c(-n2cc(CCC3(CCI)N=N3)nn2)c1,IBWXCVFLBFLWAJ-UHFFFAOYSA-N
rxn:1:62688:28511,FCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,VFMUUDZTJGNLBW-UHFFFAOYSA-N
rxn:1:49432:8624,Brc1cnn(C2(c3cn(C4(CI)CCNC4)nn3)CC2)c1,AJAJUDQCLIJYSM-UHFFFAOYSA-N
rxn:1:62688:32362,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC(F)C1,LHQXMZWWNIGSEB-UHFFFAOYSA-N
rxn:1:62688:3211,CC(C(=O)c1cn(-c2cc(I)cc(I)c2I)nn1)C1CNC1,NXGUGLUBLRNBIW-UHFFFAOYSA-N
rxn:1:60111:31628,O=C(c1ccc(I)cc1)c1cn(I)nn1,ONUSYCFPYHHNOK-UHFFFAOYSA-N
rxn:1:62688:23197,OCCC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,IIZUORRDMQSEDZ-UHFFFAOYSA-N
rxn:1:62688:809,O=C1NC(c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,NSKPWBNURPLYGQ-UHFFFAOYSA-N
rxn:1:62688:28754,C[C@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,IBJMXZDYKOERLB-YFKPBYRVSA-N
rxn:1:62688:39261,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCCC1,QSANLHCJFMTHCQ-UHFFFAOYSA-N
rxn:1:62688:5341,CC(C)C(CN)OCc1cn(-c2cc(I)cc(I)c2I)nn1,IFDCCOFSUPSHCH-UHFFFAOYSA-N
rxn:1:62688:38778,OC1OCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,AAKIANLRSTXIHK-UHFFFAOYSA-N
rxn:3:60582:38333:85539,C=CC[C@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2cccc(F)c2)nn1,GODDGSRIMRHYHM-XPKAQORNSA-N
rxn:3:49517:14351:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)C1C(c2ccccc2-n2cc(C34CC(C#N)(C3)C4)nn2)C1(F)F,AJZXAZRABZELLF-UHFFFAOYSA-N
rxn:3:60580:881:129558,C=CC[C@@H](C(=O)NC1CC12CCCC2)n1cc(-c2cc(C)cc(F)c2)nn1,LBVSLZPYCWZPMI-OYKVQYDMSA-N
rxn:3:60582:38333:119381,C=CC[C@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2cccc(F)c2)nn1,BZJDPSVKIJINHU-PMUMKWKESA-N
rxn:3:60580:38333:74826,C=CC[C@@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cccc(F)c2)nn1,XEFANBBVGJYAQD-PKDNWHCCSA-N
rxn:3:60582:4287:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,SHBBSHHSSKXNJW-LJQANCHMSA-N
rxn:3:60582:2934:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,DUVVBNNNXVXBRC-GOSISDBHSA-N
rxn:3:60580:881:105352,C=CC[C@@H](C(=O)N[C@@H](C)CC1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,LNWJAJMGTXLBML-LIRRHRJNSA-N
rxn:3:60580:38333:85539,C=CC[C@@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2cccc(F)c2)nn1,GODDGSRIMRHYHM-IBYPIGCZSA-N
rxn:3:59820:12191:88237,O=C(NOC1CC1)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,QKFQANUZRLICHH-LSDHHAIUSA-N
rxn:3:60582:881:105352,C=CC[C@H](C(=O)N[C@@H](C)CC1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,LNWJAJMGTXLBML-IFXJQAMLSA-N
rxn:3:59820:12092:113646,CCONC(=O)c1cc(-n2cc(CC(C)C)nn2)cc(C(F)(F)F)c1,DORPLSGSFPISMH-UHFFFAOYSA-N
rxn:3:60580:881:82628,C=CC[C@@H](C(=O)NC(C1CC1)C(C)(F)F)n1cc(-c2cc(C)cc(F)c2)nn1,IQYNOHQFIIUBRK-ZENAZSQFSA-N
rxn:3:60582:1672:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2F)nn1,JFFJUIUMECJTFT-QGZVFWFLSA-N
rxn:3:60582:38333:66277,C=CC[C@H](C(=O)NC(C)C(C)CC)n1cc(-c2cccc(F)c2)nn1,BZJDPSVKIJINHU-WTNGLUPJSA-N
rxn:3:60580:38333:77097,C=CC[C@@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,ZOUIVAPERAVLSH-PMACEKPBSA-N
rxn:3:60582:1683:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(C=Cc2ccccc2)nn1,JYQWSXVMTZNKFH-VRKFHHGPSA-N
rxn:3:60580:38644:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)cc(F)cc2F)nn1,FKWOYCZVAIHMAQ-IBGZPJMESA-N
rxn:3:60580:3075:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)ccc(F)c2F)nn1,SNOZMCBMQPISBE-SFHVURJKSA-N
rxn:3:60582:881:91964,C=CC[C@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,IIRFKNWSSSWBSF-RDTXWAMCSA-N
rxn:3:60582:38333:132806,C=CC[C@H](C(=O)NC(C1CCC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,ZOUIVAPERAVLSH-FIWHBWSRSA-N
rxn:3:60580:2934:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,DUVVBNNNXVXBRC-SFHVURJKSA-N
rxn:3:60582:28655:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,KCNJVDSJFCCJRZ-GOSISDBHSA-N
rxn:3:60580:4287:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,SHBBSHHSSKXNJW-IBGZPJMESA-N
rxn:3:60580:3075:74826,C=CC[C@@H](C(=O)NCC(CC)C1CC1)n1cc(-c2c(F)ccc(F)c2F)nn1,SJIDUMLISVZEAQ-TYJDENFWSA-N
rxn:3:60582:881:127249,C=CC[C@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(C)cc(F)c2)nn1,UUBRFZOVEAWPHW-GOSISDBHSA-N
rxn:3:60582:38333:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cccc(F)c2)nn1,XEFANBBVGJYAQD-JANGERMGSA-N
rxn:3:60582:38895:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(C)c(F)c2)nn1,DSWFAZVJHPTIFN-LJQANCHMSA-N
rxn:3:60582:881:72412,C=CC[C@H](C(=O)N[C@H](C)CC1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,LNWJAJMGTXLBML-AUUYWEPGSA-N
rxn:3:60580:9305:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,CWXBEIAOQQABOM-FQEVSTJZSA-N
rxn:3:60582:9305:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,WLHWGUOBOBEMCS-GAGCMDECSA-N
rxn:3:41420:12229:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C34CC(C3)C4)nn2)c(C(F)(F)F)c1,VCYNUWBWLDNRIC-UHFFFAOYSA-N
rxn:3:50439:39087:123176,Cc1cc2c(cc1C)[C@@H](NC(=O)c1cc(C3C(Cn4cc(C5CC5)nn4)C3(F)F)ccn1)CCC2,AXWMWXIAMDBJCG-YGWFNULRSA-N
rxn:3:60580:881:120054,C=CC[C@@H](C(=O)N[C@H](C)C1CC(F)(F)C1)n1cc(-c2cc(C)cc(F)c2)nn1,GZLUMXNMBYOJOG-ACJLOTCBSA-N
rxn:3:60580:1154:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cccc(C)c2F)nn1,MOCQUHHYGQBBHL-KRWDZBQOSA-N
rxn:2:138879:170373,Cc1nc2c(NC(C)c3cccc(-c4ccc5n[nH]c(C)c5c4)c3C)n[nH]c(=O)n2n1,BCTAMWOWJHITET-UHFFFAOYSA-N
rxn:2:138879:171726,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2onc(C)c2c1,LCOGRRZDBJVXCO-UHFFFAOYSA-N
rxn:2:138879:96975,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OC)c(C)c1C,DAQOZNSJSZCTMS-UHFFFAOYSA-N
rxn:2:138879:152271,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2nc(C)[nH]c2c1,QAVIYMBMDHLFHC-UHFFFAOYSA-N
rxn:2:138879:116279,CCOc1c(C)cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C,VBGWGEQBFBIOPT-UHFFFAOYSA-N
rxn:2:138879:160813,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c2ccccc12,MLVBBAMBWACHLM-UHFFFAOYSA-N
rxn:2:138879:149100,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c2ccc(=O)[nH]c12,VZKYITCDHLFQFS-UHFFFAOYSA-N
rxn:2:100318:170015,COc1cc(-c2cc(C(C)Nc3cn[nH]c(=O)n3)ccc2C)ccc1C,LULIVMQIXQBFJO-UHFFFAOYSA-N
rxn:2:138879:112669,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(OC)c1,UAJWIRSXLHEGJO-UHFFFAOYSA-N
rxn:2:138879:171533,COc1cc(C)c(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cc1C,IRIUBRPHWFVEOJ-UHFFFAOYSA-N
rxn:2:73951:172716,CCc1cccc(-c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2C)c1,BENMCUJVGARTQQ-UHFFFAOYSA-N
rxn:2:138879:139177,COc1cc(C(C)C)ccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,NYNJHPNVBIUVDY-UHFFFAOYSA-N
rxn:2:138879:163343,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc(N2CCCC2)nc1,FVUBZXFRSCRMLH-UHFFFAOYSA-N
rxn:2:138879:143314,COc1c(-c2cccc(N(C)C)c2)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,NUSUGLPUXTXYCI-UHFFFAOYSA-N
rxn:2:138879:171970,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2c(OC)cccc2[nH]1,PHGPHRKRUCUGJU-UHFFFAOYSA-N
rxn:2:138879:170106,Cc1nc2c(NC(C)c3c(C)cc(-c4cccc(CN(C)C)c4)cc3C)n[nH]c(=O)n2n1,MMBAEXWXUIQISX-UHFFFAOYSA-N
rxn:2:138879:172366,Cc1nc2c(NC(C)c3c(C)cc(-c4ccccc4OCC(C)C)cc3C)n[nH]c(=O)n2n1,NTOAZXJBUCQAJP-UHFFFAOYSA-N
rxn:2:138879:147263,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(=O)[nH]ncc5c4)c(C)c3)n[nH]c(=O)n2n1,SITFPODXIIXROX-UHFFFAOYSA-N
rxn:2:138879:97563,CCOc1ccc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C,LNSHJQGIKILJSU-UHFFFAOYSA-N
rxn:2:138879:130131,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(c1)N(CC)CC(C(C)C)O2,PPBHIETZANGBEW-UHFFFAOYSA-N
rxn:2:138879:170361,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5ncccc5c4)c3)n[nH]c(=O)n2n1,URIOYSQMPQHHEX-UHFFFAOYSA-N
rxn:2:138879:96559,Cc1nc2c(NC(C)c3cccc4c3CCCN4C)n[nH]c(=O)n2n1,RRNKULRRQJTPLF-UHFFFAOYSA-N
rxn:2:138879:102336,Cc1nc2c(NC3CCOC34CC4)n[nH]c(=O)n2n1,HBIYXOHCIYREGO-UHFFFAOYSA-N
rxn:2:138879:81254,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OC)c(C)c1,HEPBRMQEWUOODF-UHFFFAOYSA-N
rxn:2:143189:170015,COc1cc(-c2cc(C(C)Nc3nc4c(ncn4N=O)c(=O)[nH]3)ccc2C)ccc1C,XNLATDZZQOFOHM-UHFFFAOYSA-N
rxn:2:138879:78013,CCc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,FRTWBVLQRJJBQK-UHFFFAOYSA-N
rxn:2:138879:151092,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(OC(C)C)nc1,NWSZITLKJFZCIK-UHFFFAOYSA-N
rxn:2:138879:150791,Cc1nc2c(NC(C)c3ccc(C)c(-c4cccc(CN(C)C)c4)c3)n[nH]c(=O)n2n1,KSUPOENTTVLSEA-UHFFFAOYSA-N
rxn:2:138879:170021,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc5c(c4)OCCCO5)cc3C)n[nH]c(=O)n2n1,KQQGISBSJGRDMQ-UHFFFAOYSA-N
rxn:2:138879:163118,Cc1nc2c(NC(C)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)n[nH]c(=O)n2n1,ZEPZCFJCEZLQES-UHFFFAOYSA-N
rxn:2:138879:91522,Cc1nc2c(NC(C)c3ccc4c(n3)CCC4)n[nH]c(=O)n2n1,QBBGREZYEFRWPE-UHFFFAOYSA-N
rxn:2:138879:85128,CCc1cccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CC2)c1,FICYJZVJFDOROK-UHFFFAOYSA-N
rxn:2:138879:172433,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5nc(C)oc5c4)c3)n[nH]c(=O)n2n1,RRSRUONPOBEJKH-UHFFFAOYSA-N
rxn:3:43543:39535:88237,O=C(NOC1CC1)c1cc(C#CCn2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,OMXGMGIFKCKAPB-UHFFFAOYSA-N
rxn:3:60580:38256:124975,C=CC[C@@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2)nn1,WNPHLVAQXCSGFN-RBZFPXEDSA-N
rxn:3:49156:3075:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2c(F)ccc(F)c2F)nn1,OGTWPMROTINRRY-UHFFFAOYSA-N
rxn:3:60582:38333:77097,C=CC[C@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,ZOUIVAPERAVLSH-UXHICEINSA-N
rxn:3:60580:38333:66277,C=CC[C@@H](C(=O)NC(C)C(C)CC)n1cc(-c2cccc(F)c2)nn1,BZJDPSVKIJINHU-JRSKDTKFSA-N
rxn:3:60582:38895:84681,C=CC[C@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc(C)c(F)c2)nn1,HQSVCAKKEWFVOB-LJQANCHMSA-N
rxn:3:60580:38890:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cccc(F)c2F)nn1,PRLUEWFPTXCQQS-IBGZPJMESA-N
rxn:3:60582:38892:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2F)nn1,ZIRYSVLHCHUBDN-HXUWFJFHSA-N
rxn:3:60580:38333:106188,C=CC[C@@H](C(=O)NCC1(C2CCC2)CC1)n1cc(-c2cccc(F)c2)nn1,UXVQOYZOWIVQEY-IBGZPJMESA-N
rxn:3:59820:39535:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,GVLZJLRQUSUBNX-UHFFFAOYSA-N
rxn:3:60580:881:74932,C=CC[C@@H](C(=O)NC1CC1(C)CC)n1cc(-c2cc(C)cc(F)c2)nn1,FAJUXOMLDRPPGQ-ZJRDLVKKSA-N
rxn:3:60582:38894:84681,C=CC[C@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(C)ccc2F)nn1,DZVPCHXTUMPLBA-LJQANCHMSA-N
rxn:3:41420:12229:113646,CCONC(=O)c1ccc(C=CCn2cc(C34CC(C3)C4)nn2)c(C(F)(F)F)c1,SFWHLDOVBVBHBG-UHFFFAOYSA-N
rxn:3:60582:3254:84681,C=CC[C@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc(C)c3ccccc23)nn1,OLAQSGYSJKVBNE-HSZRJFAPSA-N
rxn:3:49156:38333:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,JLCANCQPXDIHCM-UHFFFAOYSA-N
rxn:3:60580:38590:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2)nn1,MFOSBQALIGUBQD-IBGZPJMESA-N
rxn:3:60580:38333:137406,C=CC[C@@H](C(=O)NC(C1CC1)C1(C)CC1)n1cc(-c2cccc(F)c2)nn1,IAXPXFFKEUYGGM-OYKVQYDMSA-N
rxn:3:60582:2934:114617,C=CC[C@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,OBFDEIZSANUNFZ-QGZVFWFLSA-N
rxn:3:60580:1672:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2F)nn1,JFFJUIUMECJTFT-KRWDZBQOSA-N
rxn:3:60580:38890:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cccc(F)c2F)nn1,HTIRSKMONTZINK-SFHVURJKSA-N
rxn:3:60582:2266:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)cc2F)nn1,COYMRBUNQLDGDN-HXUWFJFHSA-N
rxn:3:60582:1255:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)c(F)cc(F)c2F)nn1,HHLQNILDZKZKEU-QGZVFWFLSA-N
rxn:3:60580:38894:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(C)ccc2F)nn1,LENVWZDWYJAZQY-SFHVURJKSA-N
rxn:3:60582:38890:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cccc(F)c2F)nn1,TWVNFPFMBVSQMJ-PQJIZZRHSA-N
rxn:3:60580:38333:100608,C=CC[C@@H](C(=O)NC(Cc1ccccc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,SIMPKJLDDRJLFM-YANBTOMASA-N
rxn:3:61929:38894:105551,Cc1ccc(F)c(-c2cn([C@H](C)C(=O)NCC(C3CC3)C3CC3)nn2)c1,NCRLGSULDOQMFM-CYBMUJFWSA-N
rxn:3:60580:38333:112095,C=CC[C@@H](C(=O)N[C@@H](C)C1CCCC1)n1cc(-c2cccc(F)c2)nn1,LWFXVSATBCIEED-LIRRHRJNSA-N
rxn:3:49156:38644:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)cc(F)cc2F)nn1,RKSSTUNGPHNTME-UHFFFAOYSA-N
rxn:3:60580:38845:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(F)c(C)c2)nn1,XJRVSJURIDTCTM-IBGZPJMESA-N
rxn:3:60582:881:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,XQZVXPOYWIFKMC-AFMYVXGZSA-N
rxn:3:60582:2538:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2C)nn1,JYAFZVRLEFUSSV-LJQANCHMSA-N
rxn:3:49156:31991:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccccc2C(F)F)nn1,XKYCLLUQCYVFQH-UHFFFAOYSA-N
rxn:3:60582:38333:71719,C=CC[C@H](C(=O)NC1C(C)(C)C1(C)C)n1cc(-c2cccc(F)c2)nn1,ZTMIYNMODPMLRG-MRXNPFEDSA-N
rxn:3:60580:1672:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2F)nn1,WVHYJQPPNOBCKX-INIZCTEOSA-N
rxn:3:59820:2577:113646,CCONC(=O)c1cc(-n2cc(C(C)(C)CF)nn2)cc(C(F)(F)F)c1,RPHRQXDWEZYHRJ-UHFFFAOYSA-N
rxn:3:50439:39087:78362,CCc1cccc2c1CCC[C@H]2NC(=O)c1cc(C2C(Cn3cc(C4CC4)nn3)C2(F)F)ccn1,BRFHTELVFRAVMW-SMCIBBBJSA-N
rxn:3:60580:38333:132806,C=CC[C@@H](C(=O)NC(C1CCC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,ZOUIVAPERAVLSH-XJDOXCRVSA-N
rxn:5:194934:226218:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc2ccc(C)nc12,IFADBOXMCRLSMV-UHFFFAOYSA-N
rxn:5:199091:228406:226854,COc1ccc(F)c(-c2cc3nccc(-c4c(F)ccc(OC)c4[N+](=O)[O-])c3cc2C)c1F,SZQHYDUPLXSAEN-UHFFFAOYSA-N
rxn:5:194934:228393:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(F)c1OC,LCWPLDFZHWDYGB-UHFFFAOYSA-N
rxn:5:194934:226077:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OC)ccc2ccccc12,PNLSLCCQXZSIJY-UHFFFAOYSA-N
rxn:5:198636:227827:223456,Cc1ccc(C2CC2)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,ZUPFMONPHYJBJN-UHFFFAOYSA-N
rxn:5:179537:226134:223456,CCOc1cc(C)c(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1ccc(=O)[nH]n1,BDTFQWOKOWUWIU-UHFFFAOYSA-N
rxn:5:194934:228073:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc2ccoc12,DXYKBOIWUBVDKT-UHFFFAOYSA-N
rxn:5:198666:223456:227034,N#Cc1cccc(C2CC2)c1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,BTXMAQCKVILJSW-UHFFFAOYSA-N
rxn:5:198122:223456:227036,N#Cc1ccc(C2CC2)cc1-c1ccc(-c2ccc(=O)[nH]n2)nc1,GOVVROQYSBUZMC-UHFFFAOYSA-N
rxn:5:180880:227447:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2c(F)ccc(C3CC3)c2F)c1,TUNIGODYCHRVSH-UHFFFAOYSA-N
rxn:5:195087:223234:227115,Cc1cc(-c2ccc([N+](=O)[O-])cc2-c2ccc(-c3ncc[nH]3)cc2)c(F)cc1C1CC1,VNQSUWMVVMKRSK-UHFFFAOYSA-N
rxn:5:195795:228536:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cccc4ccoc34)cn2)n[nH]1,KEUUBZWMXLBYIW-UHFFFAOYSA-N
rxn:5:198636:226924:223456,Cc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c(C)c(C2CC2)c1,BEKABOYRLSIOHC-UHFFFAOYSA-N
rxn:5:199091:226044:226854,COc1ccc(F)c(-c2ccnc3cc(-c4c(F)c(F)cc([N+](=O)[O-])c4OC)c(C)cc23)c1[N+](=O)[O-],GVZPPODBOAIDKW-UHFFFAOYSA-N
rxn:5:194934:223315:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)ccc2[nH]ncc12,OBKDQGHKKNQKIY-UHFFFAOYSA-N
rxn:5:180876:223456:227106,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)c(C)cc1F,XXHWFKBOEIFVBO-UHFFFAOYSA-N
rxn:5:194934:227028:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2(C#N)CC2)c1,QSBUIDGCBFZSNS-UHFFFAOYSA-N
rxn:5:194934:223324:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c2cn[nH]c2c1,WNYSVCRYUDUWDO-UHFFFAOYSA-N
rxn:5:196677:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCCC2)c1,PPRAFBOORLRYDQ-UHFFFAOYSA-N
rxn:5:181408:228073:223456,O=c1ccc(-c2ccc(-c3c(F)ccc4ccoc34)c(C3CC3)c2)n[nH]1,DDIYNTLVSYFJSA-UHFFFAOYSA-N
rxn:5:194934:223232:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-c2cc[nH]n2)c1,XAZXQPGDWAQPFW-UHFFFAOYSA-N
rxn:5:198474:223456:227874,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ocnc23)cc2ccoc12,QBYPCAXMMAVMSJ-UHFFFAOYSA-N
rxn:5:198666:223456:227812,CC(C)Cc1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,PELCYZWIYOIQQK-UHFFFAOYSA-N
rxn:5:195795:227837:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)cc(C2CC2)c1,FWZJSNUCZSXZCV-UHFFFAOYSA-N
rxn:5:198636:226917:223456,Cc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc(C(C)(C)C)c1,MHNCTEUJPGBEKU-UHFFFAOYSA-N
rxn:5:194934:228527:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1OCC2,GLSZUSZWFJUYLT-UHFFFAOYSA-N
rxn:5:194934:225815:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(C2CC2)cc1C(F)(F)F,UQVKCUGJTQOXGC-UHFFFAOYSA-N
rxn:5:198636:226907:223456,O=c1ccc(-c2cc3cccc(-c4cccc5c4CCC54CC4)c3cn2)n[nH]1,HOHPFPREJZDWSE-UHFFFAOYSA-N
rxn:5:194936:223456:225404,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccccc2)c(C)c1,IUYKPFCXJPUBFY-UHFFFAOYSA-N
rxn:5:191339:228018:223456,N#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(C2CC2)c1,LAHVCSBPQFCRJV-UHFFFAOYSA-N
rxn:5:198636:227897:223456,N#CC=Cc1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,PATIWSNGJKVUBL-UHFFFAOYSA-N
rxn:5:194934:226710:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(F)c([Si](C)(C)C)c1F,BFYDUJICWOOAGI-UHFFFAOYSA-N
rxn:5:199060:226854:228234,COc1ccc(F)c(-c2ccnc3cc(-c4c(C5CC5)ccnc4F)c(C)cc23)c1[N+](=O)[O-],NFOOYDKIMRUKPG-UHFFFAOYSA-N
rxn:5:198666:223456:227354,CC(C)Oc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)ccc1F,FGVLWVFJGCMNCX-UHFFFAOYSA-N
rxn:5:194936:223456:227106,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)c(C)cc1F,KVDNNXOBWMWZJR-UHFFFAOYSA-N
rxn:5:198666:223456:227079,CC(C)Cc1ccc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,HTDGHZCLKZFBGR-UHFFFAOYSA-N
rxn:5:194934:227155:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c2cnn(C)c2c1,VDHMNQDTZSJQNT-UHFFFAOYSA-N
rxn:5:194934:223325:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2[nH]nc(C)c12,LMUZYEHYYOGHDA-UHFFFAOYSA-N
rxn:5:198636:227894:223456,N#C/C=C/c1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,PATIWSNGJKVUBL-HWKANZROSA-N
rxn:5:199060:226854:227961,COc1ccc(F)c(-c2ccnc3cc(-c4ccc(C5CC5)nc4C)c(C)cc23)c1[N+](=O)[O-],AHSWIYKCKXMYNU-UHFFFAOYSA-N
rxn:5:195464:229045:223324,Cc1cc(F)cc(-c2cc(C)cc(-c3cc(C)c4cn[nH]c4c3)c2C#N)c1,HFDCIFLPXUEWIT-UHFFFAOYSA-N
rxn:5:181280:228073:223456,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc2ccoc12,UELZDAWOMAYNGI-UHFFFAOYSA-N
rxn:2:74921:169656,COc1nc(NC(C)c2ccc(C)c(-c3cccc(C4CC4)c3)c2)cc(=O)[nH]1,XACLQOSRMZNGRI-UHFFFAOYSA-N
rxn:2:138879:86776,Cc1nc2c(NC(c3ccc4c(c3)N(C)CCC4)C3CC3)n[nH]c(=O)n2n1,VWUFJWBASAEVOI-UHFFFAOYSA-N
rxn:2:138879:163458,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(-n2cccn2)cc1,RYOKSXCUVGYGFO-UHFFFAOYSA-N
rxn:2:153842:73581,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cccc(C3CC3)c2)C2CC2)cc1,ZKGYEALKVSRGTP-UHFFFAOYSA-N
rxn:2:138879:158687,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2c(c1)ncn2C,ZDYIQWUSEYTSAJ-UHFFFAOYSA-N
rxn:2:73951:169258,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1cccc2c1CCC2,GZWNGPGWXHROBT-UHFFFAOYSA-N
rxn:2:138879:164455,COc1cc2c(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3OC)c[nH]c2cn1,CDHFFQWTJDLYOU-UHFFFAOYSA-N
rxn:2:138879:164585,Cc1nc2c(NC(C)c3[nH]c4c(C)cccc4c3C)n[nH]c(=O)n2n1,ARLYFTFVPYPTDF-UHFFFAOYSA-N
rxn:2:138879:169690,COc1ccc2[nH]c(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3OC)cc2c1,ORURLBXDTUTDQU-UHFFFAOYSA-N
rxn:2:138879:163265,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(-c2cn[nH]c2)cc1,UUIGDGZIPOKMPQ-UHFFFAOYSA-N
rxn:2:138879:170264,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(CC(C)C)cc1,KNRSJPYVHRPYHU-UHFFFAOYSA-N
rxn:2:138879:101971,Cc1nc2c(NC(C)c3ccc4c(c3)C(C)CCC4)n[nH]c(=O)n2n1,CKTZZDUIWTVHBW-UHFFFAOYSA-N
rxn:2:138879:170777,Cc1nc2c(NC(C)c3c(C)cc(C)c(-c4ccccc4)c3C)n[nH]c(=O)n2n1,QMVGSZKYNQIMNQ-UHFFFAOYSA-N
rxn:2:138879:154665,Cc1nc2c(NC(C)c3c(C)cc(-c4cnn(C(C)C)c4)cc3C)n[nH]c(=O)n2n1,SWXHTQFUGZASER-UHFFFAOYSA-N
rxn:2:138879:110638,Cc1nc2c(NC(C)c3ccc4c(c3)CCCCO4)n[nH]c(=O)n2n1,JNJQXKPAKSHPQK-UHFFFAOYSA-N
rxn:2:138879:171076,COc1ccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cc1C,PRASFCSYQZKPTF-UHFFFAOYSA-N
rxn:2:138879:73923,Cc1nc2c(NC3CCO[C@H]3C)n[nH]c(=O)n2n1,WZKHXFHRQHKJJV-DSEUIKHZSA-N
rxn:2:138879:170428,Cc1nc2c(NC(C)c3c(C)cc(-c4cccc5[nH]ccc45)cc3C)n[nH]c(=O)n2n1,HWXZOGBEPADYBX-UHFFFAOYSA-N
rxn:2:138879:161270,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2nc(C)[nH]c2c1,IWYVRVJCUPQZIG-UHFFFAOYSA-N
rxn:2:153842:123527,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)cc1,FVRDHFWKGRCLEU-UHFFFAOYSA-N
rxn:2:100318:169656,Cc1ccc(C(C)Nc2cn[nH]c(=O)n2)cc1-c1cccc(C2CC2)c1,FDDIARBHHQSWSC-UHFFFAOYSA-N
rxn:2:138879:171012,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc(OC)c2cc[nH]c2c1,XFDANVKIZILXAT-UHFFFAOYSA-N
rxn:2:138879:169697,COc1cc(C)ccc1-c1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,TZHZUKRQQYDOEP-UHFFFAOYSA-N
rxn:2:138879:156816,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cn(C)c2ncccc12,MHDMFHVWNWJLSD-UHFFFAOYSA-N
rxn:2:100318:159172,COc1ccc(-c2cc(C(C)Nc3cn[nH]c(=O)n3)ccc2C)cc1OC,MNWKTCGQXBECIH-UHFFFAOYSA-N
rxn:2:138879:159368,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1nc2ccc(C)cc2[nH]1,PIGKMZPXBIOTNY-UHFFFAOYSA-N
rxn:2:138879:149210,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc5nccn5c4)cc3C)n[nH]c(=O)n2n1,YSWYOIVBTGKDBY-UHFFFAOYSA-N
rxn:2:138879:78224,Cc1nc2c(NC(C)c3c(C)oc(C)c3C)n[nH]c(=O)n2n1,SVDMXEDIJNYQCJ-UHFFFAOYSA-N
rxn:2:138879:101185,Cc1nc2c(NC(c3ccc4c(n3)CCC4)C3CC3)n[nH]c(=O)n2n1,LPKZGCFGBLESPU-UHFFFAOYSA-N
rxn:2:153842:116170,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)C(C)C2,MJNSNHRFGZXKIO-UHFFFAOYSA-N
rxn:4:195167:226548,COC(=O)Cc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c(Cl)c1,FTUKUZCQUHZURS-UHFFFAOYSA-N
rxn:4:188596:228942,CCOc1c(-c2c(F)cc(Cl)cc2F)cc(Cl)cc1[N+](=O)[O-],SHOJXULXYHARLW-UHFFFAOYSA-N
rxn:4:220564:226326,N#CC1(c2cccc(-c3n[nH]c([N+](=O)[O-])n3)c2F)CC1,JOPADEXRGRLGPG-UHFFFAOYSA-N
rxn:4:220564:228421,COc1cc(Cl)cc(-c2n[nH]c([N+](=O)[O-])n2)c1F,IYBHLHUJIHFOAO-UHFFFAOYSA-N
rxn:4:178777:223386,O=C(c1c(F)ccc(-c2cc(/C=N/O)ccc2Cl)c1Cl)C(F)(F)F,XLEQCRBYHNLZSQ-GEVRCRHISA-N
rxn:4:180978:227793,O=[N+]([O-])c1cc(-c2cc(Cl)cc([B-](F)(F)F)c2)c(F)cc1Cl,WSMHWLDXYBUQDA-UHFFFAOYSA-N
rxn:4:178744:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(F)cc(C(=O)C(F)F)c2)c1F,GOKMXELJSSVFJZ-UHFFFAOYSA-N
rxn:4:210086:222962,CCCCNC(=O)c1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)cc1,RVOIUQLQHQNXKQ-UHFFFAOYSA-N
rxn:4:217356:228008,O=[N+]([O-])c1cnc2c(-c3cc(Cl)cc(C4CC4)c3)cc(Cl)cn12,YYVAYBWCFNBKAK-UHFFFAOYSA-N
rxn:4:195701:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1C(F)(F)F,KHNGBLUHNIIYBG-UHFFFAOYSA-N
rxn:4:212259:227367,CCOc1cc(Cl)c(-c2ccc3c(Cl)ncnc3c2C)cc1C,NKCLZIBOXRPNKT-UHFFFAOYSA-N
rxn:4:217356:226259,CCCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1Cl,KUACWFCYOPJZPM-UHFFFAOYSA-N
rxn:4:195669:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)ncc1C(F)(F)F,JWLULKIFSQLZKX-UHFFFAOYSA-N
rxn:4:191804:224302,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)ncc1C(F)(F)F,SKUILZHUYLEBQH-UHFFFAOYSA-N
rxn:4:217356:228014,O=[N+]([O-])c1cnc2c(-c3cccc(C4CC4)c3Cl)cc(Cl)cn12,BCSDVCNHNKPKDW-UHFFFAOYSA-N
rxn:4:195563:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)ncc1C(F)F,IWZHLXJARZMMGQ-UHFFFAOYSA-N
rxn:4:178324:228771,CCc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1Cl,CESPVEJUHIQVBN-UHFFFAOYSA-N
rxn:4:188744:228185,COCc1ccc(Cl)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c1,WISAERSKFLVNKZ-UHFFFAOYSA-N
rxn:4:195789:224302,COc1c(C)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1Cl,YOBJUEPAAUOJRB-UHFFFAOYSA-N
rxn:4:178324:226841,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1C(F)(F)F,KCKSDACKJCGPNW-UHFFFAOYSA-N
rxn:4:217356:228004,O=[N+]([O-])c1cnc2c(-c3ccc(C4CC4)c(Cl)c3)cc(Cl)cn12,CMNCYCGZAPCUAV-UHFFFAOYSA-N
rxn:4:188744:227101,COc1cc(-c2cc(C)c(C3CC3)cc2Cl)ccc1C=C[N+](=O)[O-],KWOCYQTZDAXKJZ-UHFFFAOYSA-N
rxn:4:220564:226331,N#CC1(c2ccc(-c3n[nH]c([N+](=O)[O-])n3)c(F)c2)CC1,HYOINRFWUPEEJO-UHFFFAOYSA-N
rxn:4:195587:224652,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cnc1C(F)F,OJRBPZAQKOUZKD-UHFFFAOYSA-N
rxn:4:195539:224302,CCc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1F,SZLKZBQGYNILAH-UHFFFAOYSA-N
rxn:4:217356:227981,O=[N+]([O-])c1cnc2c(-c3ccc(C4CC4)cc3Cl)cc(Cl)cn12,MHBXGBRLWNVBRA-UHFFFAOYSA-N
rxn:4:217356:226340,N#Cc1cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(Cl)c(C2CC2)c1,LAXLTIVCMQOPMG-UHFFFAOYSA-N
rxn:4:217491:227367,CCOc1cc(Cl)c(-c2ccc3c(C#N)n[nH]c3c2C)cc1C,HEPJRBMIGBVUSD-UHFFFAOYSA-N
rxn:4:220837:226344,COc1cc(-c2c[nH]c3ncnc(C#N)c23)c(C2CC2)cc1Cl,PQMVPPMLIGHINB-UHFFFAOYSA-N
rxn:4:220564:224688,O=C1CCN(Cc2ccc(-c3n[nH]c([N+](=O)[O-])n3)cc2Cl)CC1,JZEQCHRDYTVXAF-UHFFFAOYSA-N
rxn:4:191750:224302,Cc1nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)ccc1OC(F)F,MBZPYZMNXFLMHX-UHFFFAOYSA-N
rxn:3:41421:12229:113646,CCONC(=O)c1ccc(C=CCn2cc(C34CC(C3)C4)nn2)cc1C(F)(F)F,PZBZBUQGWBQGOS-UHFFFAOYSA-N
rxn:3:60582:2266:85539,C=CC[C@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2cc(F)c(F)cc2F)nn1,VVCVHWWTTMWAIN-VMHBGOFLSA-N
rxn:3:60582:38890:85539,C=CC[C@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2cccc(F)c2F)nn1,WXXRKSXCRBWEML-LRHAYUFXSA-N
rxn:3:60580:3254:125756,C=CC[C@@H](C(=O)NC1CCC12CC2)n1cc(-c2ccc(C)c3ccccc23)nn1,QIXJTFBWCCRRIR-HMTLIYDFSA-N
rxn:3:60582:38333:85578,C=CC[C@H](C(=O)NC(CCC)C1CC1)n1cc(-c2cccc(F)c2)nn1,BWPNXWDJCLRROV-WHCXFUJUSA-N
rxn:3:60580:38333:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2cccc(F)c2)nn1,WMZWEYUZCSLNAM-GOTSBHOMSA-N
rxn:3:60582:1154:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(C)c2F)nn1,WKLUQAMEPVDMBB-MPQSDHOMSA-N
rxn:3:59820:12191:137857,O=C(NC(c1ccco1)C1CCCCCC1)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,YGRMNMSYJBFZIM-FQTTXOOSSA-N
rxn:3:60580:1683:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(C=Cc2ccccc2)nn1,JYQWSXVMTZNKFH-YMISUZCDSA-N
rxn:3:59820:31525:88237,CCc1ccncc1-c1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,WCDHWLAWZSUFDZ-UHFFFAOYSA-N
rxn:3:60582:881:133696,C=CC[C@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,XQZVXPOYWIFKMC-QWFCFKBJSA-N
rxn:3:60580:38333:95489,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CCC1)n1cc(-c2cccc(F)c2)nn1,SKTMKKOEHXELEC-GGPKGHCWSA-N
rxn:3:60582:38333:118286,C=CC[C@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2cccc(F)c2)nn1,XZKZSDOELLUUPF-GOSISDBHSA-N
rxn:3:60582:38333:66732,C=CC[C@H](C(=O)N[C@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2)nn1,XGKPDRTYPQOSNT-DQYPLQBXSA-N
rxn:3:60582:38333:107988,C=CC[C@H](C(=O)NC1CC1(C)CCC)n1cc(-c2cccc(F)c2)nn1,KFWIEGVFYKKJLW-PGYGNJIDSA-N
rxn:3:60580:38333:119381,C=CC[C@@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2cccc(F)c2)nn1,BZJDPSVKIJINHU-IYOUNJFTSA-N
rxn:3:60580:38890:74826,C=CC[C@@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cccc(F)c2F)nn1,TWVNFPFMBVSQMJ-UWBLVGDVSA-N
rxn:3:60582:9305:77097,C=CC[C@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,PQFRIWYKDJYISY-UXHICEINSA-N
rxn:3:60582:38333:91990,C=CC[C@H](C(=O)N[C@H](c1ccccc1)C1CCC1)n1cc(-c2cccc(F)c2)nn1,WMZWEYUZCSLNAM-DHIUTWEWSA-N
rxn:3:60580:38333:92992,C=CC[C@@H](C(=O)NCC1(C(C)C)CC1)n1cc(-c2cccc(F)c2)nn1,RQHRTMHJORVNOX-SFHVURJKSA-N
rxn:3:49156:9305:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2cc(F)ccc2F)nn1,FBAXPCVOVJLJEA-UHFFFAOYSA-N
rxn:3:60580:38590:71719,C=CC[C@@H](C(=O)NC1C(C)(C)C1(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,ASHHHUHMDXJLRG-INIZCTEOSA-N
rxn:3:60582:38590:118286,C=CC[C@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2cc(F)cc(F)c2)nn1,GIKGHBFPMLXJGY-GOSISDBHSA-N
rxn:3:60580:38333:118286,C=CC[C@@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2cccc(F)c2)nn1,XZKZSDOELLUUPF-SFHVURJKSA-N
rxn:3:60580:881:81540,C=CC[C@@H](C(=O)N[C@H]1[C@@H](C)C1(C)C)n1cc(-c2cc(C)cc(F)c2)nn1,ORJNKKJSQSAKRP-BVGQSLNGSA-N
rxn:3:60582:38333:137406,C=CC[C@H](C(=O)NC(C1CC1)C1(C)CC1)n1cc(-c2cccc(F)c2)nn1,IAXPXFFKEUYGGM-MRTLOADZSA-N
rxn:3:60582:38333:101457,C=CC[C@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2cccc(F)c2)nn1,WMZWEYUZCSLNAM-PKTZIBPZSA-N
rxn:3:43543:12229:88237,O=C(NOC1CC1)c1cc(C#CCn2cc(C34CC(C3)C4)nn2)cc(C(F)(F)F)c1,OVYRLHBJHVBXEO-UHFFFAOYSA-N
rxn:3:60580:38333:85578,C=CC[C@@H](C(=O)NC(CCC)C1CC1)n1cc(-c2cccc(F)c2)nn1,BWPNXWDJCLRROV-NNBQYGFHSA-N
rxn:3:60582:38261:77097,C=CC[C@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,SVBSKBUTVMLTOZ-UXHICEINSA-N
rxn:3:60580:38892:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2F)nn1,ZIRYSVLHCHUBDN-FQEVSTJZSA-N
rxn:3:60582:28655:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,HPCWJFBKKURAAW-YVEFUNNKSA-N
rxn:3:41420:23348:113646,CCONC(=O)c1ccc(C=CCn2cc(C(C)CC)nn2)c(C(F)(F)F)c1,FAKYBVCKCBGQAF-UHFFFAOYSA-N
rxn:3:60582:38845:99519,C=CC[C@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(F)c(C)c2)nn1,LDWJQQQJHVSQES-GSQSYGFSSA-N
rxn:3:59820:16887:142033,CCC(C)n1ncc(-c2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)c1C1CCCC1,WEJBKJKTGWQONL-UHFFFAOYSA-N
rxn:1:65438:23725,O=NN1CCC(c2cn(Cc3ccc(I)c(Cl)c3)nn2)C1,FIHZPUKAKZALLJ-UHFFFAOYSA-N
rxn:1:65609:6349,O=C(Cl)OC1(c2cn(-c3c(Br)cc(Br)cc3Br)nn2)CCCC1,XSPLTUXXKTXKQU-UHFFFAOYSA-N
rxn:1:62688:2238,NC(C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1)C1CCC1,RHILKZBZNREZAO-UHFFFAOYSA-N
rxn:1:62688:12061,O=CNCc1cn(-c2cc(I)cc(I)c2I)nn1,PZXQEVLCAGKMMD-UHFFFAOYSA-N
rxn:1:62688:39583,CCNC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,XDZGXZIOXKNAGL-UHFFFAOYSA-N
rxn:1:62688:1600,COC(C#N)c1cn(-c2cc(I)cc(I)c2I)nn1,HKLLQMYBQJMWOU-UHFFFAOYSA-N
rxn:1:53562:7279,CC[C@H](N)c1cn(Cc2ccc(Br)cc2I)nn1,RBVSNBIEZZFARN-NSHDSACASA-N
rxn:1:62588:23888,FC[C@H]1CNC[C@H]1c1cn(C2CCCC2I)nn1,BQKGXFXEGCBTIG-SKMKEBHYSA-N
rxn:1:60111:23648,Oc1cnc(-c2cn(I)nn2)c(Cl)c1,JHJYFAASSUKTQJ-UHFFFAOYSA-N
rxn:1:62688:28340,CC(C)C(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,BGGOJBGTGDIXGS-UHFFFAOYSA-N
rxn:1:62688:7540,COC(c1cn(-c2cc(I)cc(I)c2I)nn1)C(C)C,LYMBNTXUGOQXPI-UHFFFAOYSA-N
rxn:1:60111:8758,Nc1cncc(-c2cn(I)nn2)n1,XQXITKMMYRHQCB-UHFFFAOYSA-N
rxn:1:62688:2217,NC1(C(=O)Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,QWPXBHSYAZLCNP-UHFFFAOYSA-N
rxn:1:60111:23620,CC(CCI)c1cn(I)nn1,KSHGGOPIHGCPIQ-UHFFFAOYSA-N
rxn:1:59278:2788,OCC(F)(F)Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,VSHSVPKOJMJUPW-UHFFFAOYSA-N
rxn:1:62688:7268,O=C1N[C@@H](c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,NSKPWBNURPLYGQ-MRVPVSSYSA-N
rxn:1:62472:2788,Oc1c(Br)cc(Br)cc1-c1cn(CC2NCC3CCC32)nn1,VRELFSFPLBNSFQ-UHFFFAOYSA-N
rxn:1:62688:7250,CC1COCCN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,GNJCBWFDEYRLBN-UHFFFAOYSA-N
rxn:1:65438:38433,NC1(c2cn(Cc3ccc(I)c(Cl)c3)nn2)CCCC1,MSWZAZKWEPDQIT-UHFFFAOYSA-N
rxn:1:62688:12245,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCC1,YDANFPCXWNKHNN-UHFFFAOYSA-N
rxn:1:40930:23620,CC(CCI)c1cn(CC(C)(C)CN)nn1,QITBZDXIXIERJI-UHFFFAOYSA-N
rxn:1:59847:1582,NC(c1cn([C@@H]2CCCCC[C@H]2I)nn1)C1CC1,NRFCYKMQDIDSHK-HLVWMGJTSA-N
rxn:1:62688:32689,Oc1cncc(Cl)c1-c1cn(-c2cc(I)cc(I)c2I)nn1,ZLPDKKGKJPESDV-UHFFFAOYSA-N
rxn:1:41718:2125,CC(c1cn(-c2cc(Br)ccc2I)nn1)C1CCCC1,LKZLHDRJDGRWMM-UHFFFAOYSA-N
rxn:1:62688:24176,FC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CNCCC12CCC2,ATOQFHILZAXTQY-UHFFFAOYSA-N
rxn:1:41718:12195,CO[C@@H]1CNC[C@H]1c1cn(-c2cc(Br)ccc2I)nn1,XTFSYFIDCQQPJE-TVQRCGJNSA-N
rxn:1:60111:38353,Nc1ncc(Br)nc1-c1cn(I)nn1,DVAHHDUBMONIFN-UHFFFAOYSA-N
rxn:1:62688:2129,NC1(C(=O)CCc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,OMFDSIFDBWRDCU-UHFFFAOYSA-N
rxn:1:53562:3414,NC1(Cc2cn(Cc3ccc(Br)cc3I)nn2)CC1,OEKTVQKVSMWAPO-UHFFFAOYSA-N
rxn:1:62688:2659,CC(C)(F)C(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,ZHFRPQCONGLAMV-UHFFFAOYSA-N
rxn:1:62688:8653,CC1(C)OCCOC1c1cn(-c2cc(I)cc(I)c2I)nn1,NVWOKZPSEOFDJY-UHFFFAOYSA-N
rxn:1:62588:23200,NCC(c1cn(C2CCCC2I)nn1)C1CC1,WNDYMPJGVSAADC-UHFFFAOYSA-N
rxn:1:62688:23622,CC(CC=O)c1cn(-c2cc(I)cc(I)c2I)nn1,JRZJACVNAAUETK-UHFFFAOYSA-N
rxn:1:62688:2079,CC(C)CC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,DRLZOLZUHUPZEH-UHFFFAOYSA-N
rxn:1:53562:39290,CCC(C)(N)Cc1cn(Cc2ccc(Br)cc2I)nn1,BHWGQUKKIFTBOC-UHFFFAOYSA-N
rxn:1:62688:6278,O[C@@H]1CCC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,SHIKQNIDVGCYSE-QPUJVOFHSA-N
rxn:1:62688:12209,CCO[C@@H]1CNC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,JYUKNBOKWKYNTN-TVQRCGJNSA-N
rxn:1:60111:38728,Cc1nc(N)c(-c2cn(I)nn2)nc1Br,ZLLHLBMZOYIAOP-UHFFFAOYSA-N
rxn:5:196677:223456:225862,Cc1cnn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)c1,CNTIYPJBHBRXCG-UHFFFAOYSA-N
rxn:5:199091:228839:226854,COc1ccc(F)c(-c2ccnc3cc(-c4cc(F)cc(C)c4F)c(C)cc23)c1[N+](=O)[O-],ZLWOIYCWWFJZOY-UHFFFAOYSA-N
rxn:5:194934:228597:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)cccc1C#N,GDSCYBSPPASJJO-UHFFFAOYSA-N
rxn:5:195795:228018:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cc(F)cc(C4CC4)c3)cn2)n[nH]1,PXZZAQFSHVDESH-UHFFFAOYSA-N
rxn:5:194936:228073:226854,C#Cc1ncc(-c2c(F)ccc3ccoc23)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],WKKIIPVSPYOHTE-UHFFFAOYSA-N
rxn:5:196677:223456:225857,Cc1ccn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)n1,JCSHQBFEFJDUIB-UHFFFAOYSA-N
rxn:5:194934:223329:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)ccc2cn[nH]c12,AGCWBZZNZXDLSX-UHFFFAOYSA-N
rxn:5:199091:228160:226854,CCOc1cccc(F)c1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,AMDTZDAAPUCKAX-UHFFFAOYSA-N
rxn:5:182635:227997:223456,O=c1ccc(-c2ccc(-c3cc(C4CC4)ccc3F)c3ccoc23)n[nH]1,YMJRXDHVMBFKNI-UHFFFAOYSA-N
rxn:5:198636:225498:223456,O=c1ccc(-c2cc3cccc(-c4cc(C5CCCCC5)ccc4F)c3cn2)n[nH]1,PHDBAEWOPBKHAM-UHFFFAOYSA-N
rxn:5:179203:223456:226134,CCC(=O)c1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C#N)cc(C3CC3)c2C)c1,DDDLYSUEENLRBG-UHFFFAOYSA-N
rxn:5:180882:223456:227997,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1F,HMSCOTNHXBCEJG-UHFFFAOYSA-N
rxn:5:194934:223243:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2[nH]ncc2cc1OC,BPXNDAZVLIKRQH-UHFFFAOYSA-N
rxn:5:194934:227107:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1F,YHPUICSBRMQGKH-UHFFFAOYSA-N
rxn:5:194934:226048:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(F)c1OC(F)(F)F,GCQKEUAZKDBZCM-UHFFFAOYSA-N
rxn:5:194934:228774:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)cccc1OC,ZSEOFVXATDZWNM-UHFFFAOYSA-N
rxn:5:194934:228025:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1cnn2C,DSOVOSYNVKLOHI-UHFFFAOYSA-N
rxn:5:194934:228024:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2cnn(C)c12,BHKWMDQWOJTIJK-UHFFFAOYSA-N
rxn:5:194934:228531:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1CCO2,SJSDIBWUPYDBKB-UHFFFAOYSA-N
rxn:5:195790:223456:227463,O=c1ccc(-c2cc(C3CC3)c(-c3cc(F)c(F)c4ccoc34)cn2)n[nH]1,JBJAUGAODYFDBA-UHFFFAOYSA-N
rxn:5:194934:223323:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2[nH]ncc2cc1C,VQKWYJFGQHMFFC-UHFFFAOYSA-N
rxn:5:194934:228407:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OC)ccc(F)c1F,VSUVJINHOSCBRL-UHFFFAOYSA-N
rxn:5:182635:225862:223456,Cc1cnn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)c4occc34)c2)c1,DWCGORNLDRPPLA-UHFFFAOYSA-N
rxn:5:199060:226854:228312,COc1cnc(C#N)cc1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,ZLINJCQAOFGCQV-UHFFFAOYSA-N
rxn:5:194936:223456:226143,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OC(C)C)c(C)c1,QIJGJTLIHSAIGY-UHFFFAOYSA-N
rxn:5:199091:228979:226854,CCc1ccccc1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,GXEFEXDGWQSMBT-UHFFFAOYSA-N
rxn:5:194934:223238:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-c2cn[nH]c2)c1,MCFZWYXHOXVASM-UHFFFAOYSA-N
rxn:5:197566:223456:227997,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C2CC2)ccc1F,ALWABSQODIDVFW-UHFFFAOYSA-N
rxn:5:181582:223456:225862,CCc1cc(-c2ccc(=O)[nH]n2)cc(C)c1-c1cc(F)cc(-n2cc(C)cn2)c1,OTKRCCYJYCLFRH-UHFFFAOYSA-N
rxn:5:195795:228073:223456,O=c1ccc(-c2cc(C3CC3)c(-c3c(F)ccc4ccoc34)cn2)n[nH]1,GPKKZKKTGKKKKJ-UHFFFAOYSA-N
rxn:5:194934:226921:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)c(C)cc1C,HSZUYKSFGUIFKX-UHFFFAOYSA-N
rxn:5:195464:229068:223324,COc1ccncc1-c1cc(C)cc(-c2cc(C)c3cn[nH]c3c2)c1C#N,PFJLUIIMUBMYCI-UHFFFAOYSA-N
rxn:5:188957:226670:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-n2cccn2)c1,VLEIZVRLFSNMHJ-UHFFFAOYSA-N
rxn:4:210271:228251,COc1cc(Cl)c(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)cc1C,ADEJNQAYMWAANZ-UHFFFAOYSA-N
rxn:4:217296:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)c2c(C#N)n[nH]c2c1,XLZDZYCANKSTFC-UHFFFAOYSA-N
rxn:4:220837:227332,CC(C)Oc1ccc(Cl)cc1-c1c[nH]c2ncnc(C#N)c12,WOMFJYFZWKTUON-UHFFFAOYSA-N
rxn:4:195563:224652,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)ncc1C(F)F,HLGCFIGQASWOOI-UHFFFAOYSA-N
rxn:4:217296:226922,Cc1cc(C2CC2)cc(C)c1-c1cc(Cl)c2c(C#N)n[nH]c2c1,UTKALRVWNHUFHE-UHFFFAOYSA-N
rxn:4:191699:226043,CCOc1ncc(Cl)cc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],DCXDLBJBFQSBHE-UHFFFAOYSA-N
rxn:4:220564:223202,O=[N+]([O-])c1nc(-c2ccc(C3(O)CCC3)cc2)n[nH]1,AAKKFXADTUGFRB-UHFFFAOYSA-N
rxn:4:208147:227253,CCCOc1ccc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],AKNSMRIAPWWLNK-UHFFFAOYSA-N
rxn:4:220564:229060,N#Cc1ccc(-c2n[nH]c([N+](=O)[O-])n2)cn1,BOPUPWMLMUINBS-UHFFFAOYSA-N
rxn:4:188596:228951,CCOc1c(-c2ccc(Cl)c(F)c2F)cc(Cl)cc1[N+](=O)[O-],GAMIQYHBXPCQAM-UHFFFAOYSA-N
rxn:4:192082:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cnc(OC3COC3)c(Cl)c2)c1F,AXUITGWPXWZHLI-UHFFFAOYSA-N
rxn:4:220564:223380,O=c1[nH]c2cc(-c3n[nH]c([N+](=O)[O-])n3)ccc2o1,SZJKKVUZOXWNTL-UHFFFAOYSA-N
rxn:4:191956:224302,Cc1c(C#N)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C(F)(F)F,ONNNODLGXIWUIV-UHFFFAOYSA-N
rxn:4:198322:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc(C)c1Cl,ZJGRTBHRGQEYET-UHFFFAOYSA-N
rxn:4:191745:224652,Cc1c(OC(F)F)cncc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,WEDNIMLNKXXEKX-UHFFFAOYSA-N
rxn:4:188744:228178,COCc1ccc(F)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c1,PDCMIJIRDJBFEY-UHFFFAOYSA-N
rxn:4:198324:226043,COc1c(F)cc(Cl)c(-c2cnc(C)c(C)c2Cl)c1[N+](=O)[O-],IVEHGGKHUKNJDY-UHFFFAOYSA-N
rxn:4:208317:226043,COc1c(F)cc(Cl)c(-c2cc(C)c(C#N)c(Cl)n2)c1[N+](=O)[O-],BPSDOYDPECIQGT-UHFFFAOYSA-N
rxn:4:195670:224302,Cc1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C(F)(F)F,PFOYLUXBAORNBT-UHFFFAOYSA-N
rxn:4:198333:224652,Cc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c(F)c1C,TXTMYCKGYSJLGZ-UHFFFAOYSA-N
rxn:4:188184:226337,N#Cc1cc(C2CC2)cc(-c2c(F)ccc([N+](=O)[O-])c2OC(F)F)c1Cl,NXAOGZFRTPGDCE-UHFFFAOYSA-N
rxn:4:212055:226493,COCCOc1ccc(-c2cc3[nH]nc(Cl)c3cc2C)c(Cl)c1,YDNIIUQTHKTDJH-UHFFFAOYSA-N
rxn:4:195165:226548,COC(=O)Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)c(Cl)c1,ABDUKDRMOFHETE-UHFFFAOYSA-N
rxn:4:217356:225741,CCCCOc1c(F)cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1Cl,YGDGHUYIEXFULG-UHFFFAOYSA-N
rxn:4:192567:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)c(C3(C#N)CCC3)c2)c1F,WMWZZMUUACFGAY-UHFFFAOYSA-N
rxn:4:208111:226477,CCCCOc1ncc(Cl)cc1-c1cnc(OC)[nH]1,JUMZCOHUFCSEEA-UHFFFAOYSA-N
rxn:4:198312:224302,Cc1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C,OUFPXPVBDNKEGM-UHFFFAOYSA-N
rxn:4:182955:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(F)c3c(c2)C(=O)CCO3)c1F,KKOOXPJBLCCSKN-UHFFFAOYSA-N
rxn:4:195820:226043,COc1c(F)cc(Cl)c(-c2cnc(Cl)c(C3CC3)c2F)c1[N+](=O)[O-],DXYQMAVSIBSLTC-UHFFFAOYSA-N
rxn:4:217296:228014,N#Cc1n[nH]c2cc(-c3cccc(C4CC4)c3Cl)cc(Cl)c12,ZSISOIKQDSGLDT-UHFFFAOYSA-N
rxn:4:220564:227100,Cc1cc(C2CC2)cc(F)c1-c1n[nH]c([N+](=O)[O-])n1,HQJJINXRFKFFQR-UHFFFAOYSA-N
rxn:4:195587:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1C(F)F,ZMVSBAAEQGCEQE-UHFFFAOYSA-N
rxn:2:147486:168750,COc1cc2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2cc1OC,SVJRUZQULZHRLC-UHFFFAOYSA-N
rxn:2:138879:170701,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(-c5cccnc5)cc4)c3)n[nH]c(=O)n2n1,MWGAUVOTISDYBU-UHFFFAOYSA-N
rxn:2:73951:170701,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc(-c2cccnc2)cc1,XYUISOCHDWCRGQ-UHFFFAOYSA-N
rxn:2:153842:114966,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc(C)cc1,NEPQLUIXQQMMEQ-UHFFFAOYSA-N
rxn:2:138879:171071,Cc1nc2c(NC(C)c3c(C)cc(-c4cnc5[nH]ccc5c4)cc3C)n[nH]c(=O)n2n1,AZLWRIJXLGESBU-UHFFFAOYSA-N
rxn:2:138879:149517,CCn1nccc1-c1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,PUNDCWUYCZVYLZ-UHFFFAOYSA-N
rxn:2:153842:118661,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCC[C@@H](C(C)(C)C)C2)cc1,HAFVKUUIEJBSRL-PYUWXLGESA-N
rxn:2:138879:156162,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2c(ccn2C)c1,GJYIGSSEGWDJKG-UHFFFAOYSA-N
rxn:2:138879:164572,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc(OC)c2nccn2c1,DCZBNFDQDVRVMX-UHFFFAOYSA-N
rxn:2:73951:171369,CCOc1ccc(-c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2C)cc1C,JISNJGRPZPTYCA-UHFFFAOYSA-N
rxn:2:138879:162253,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnn(C(C)(C)C)c1,RXTWFRRYVXYWAU-UHFFFAOYSA-N
rxn:2:138879:172098,Cc1nc2c(NC(C)c3ccc(C)c(-c4cnn(CCC(C)C)c4)c3)n[nH]c(=O)n2n1,IVWABQFTBVLPTE-UHFFFAOYSA-N
rxn:2:138879:70600,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1CN1CCCCCC1,QQNCICDCKIBXQL-UHFFFAOYSA-N
rxn:2:147486:166765,COc1ccc(-c2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cn2)cc1OC,AKGQZAQWJDBKAF-UHFFFAOYSA-N
rxn:2:138879:79735,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1C,NSRIJCSJNKYOHE-UHFFFAOYSA-N
rxn:2:153842:135047,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)[C@@H](C)C2,MJNSNHRFGZXKIO-XLEXHMCLSA-N
rxn:2:147486:161340,COc1ccc(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)no2)cc1OC,UEOXCYGZBMXEPV-UHFFFAOYSA-N
rxn:2:138879:83809,Cc1nc2c(NC(C)c3ccc([Si](C)(C)C)cc3)n[nH]c(=O)n2n1,KKBRVDYGNSVPNZ-UHFFFAOYSA-N
rxn:2:138879:75017,Cc1nc2c(NC(C)c3ccc(C)c4ccccc34)n[nH]c(=O)n2n1,HQMXHVBQWGHHMC-UHFFFAOYSA-N
rxn:2:73951:171139,CCc1cc(C)cc(CC)c1-c1ccc(C(C)Nc2cn[nH]c(=O)c2)c(C)c1,YAGAVZZWNUSXGW-UHFFFAOYSA-N
rxn:2:153842:134088,Cc1cc(=O)[nH]nc1-c1ccc(NC2CC(C(C)C)CCC2C)cc1,CSTRBEVVJQEBCE-UHFFFAOYSA-N
rxn:2:138879:133601,Cc1nc2c(NC(C)c3c(C)oc4c3CC(C)CC4)n[nH]c(=O)n2n1,SGEHRHWPGUUKFG-UHFFFAOYSA-N
rxn:2:153842:78550,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3cnn(C)c3)C2)cc1,VBWJPGNDSONOCE-UHFFFAOYSA-N
rxn:2:138879:172271,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc(OCC(C)C)cc4)cc3C)n[nH]c(=O)n2n1,XVDDMWVVCBNVRV-UHFFFAOYSA-N
rxn:2:138879:154023,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2c(c1)[nH]c(=O)n2C,IHOIHWVRYBRFSY-UHFFFAOYSA-N
rxn:2:153842:86744,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cc(OC)ccn1,ZSBZIPQTQXRBKO-UHFFFAOYSA-N
rxn:2:138879:167198,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(=O)nc[nH]c5c4)c(C)c3)n[nH]c(=O)n2n1,WFMSWMMMGJCGBF-UHFFFAOYSA-N
rxn:2:153842:104907,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(C3CCCC3)C2)cc1,VEBGVETWIRYCCX-UHFFFAOYSA-N
rxn:2:138879:136685,COc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CC2)cc1C,WRYZUHYABOPNRZ-UHFFFAOYSA-N
rxn:2:138879:168418,Cc1nc2c(NC(C)c3ccc(C)c(-c4cnn(C5CCCCO5)c4)c3)n[nH]c(=O)n2n1,FQZKVXNLNHFNMR-UHFFFAOYSA-N
rxn:2:138879:172542,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc(OCC5CC5)nc4)cc3C)n[nH]c(=O)n2n1,UFBJZKNTZUDXRZ-UHFFFAOYSA-N
rxn:2:138879:114253,Cc1nc2c(NC(C)c3cccc(C#CC4CC4)c3)n[nH]c(=O)n2n1,URLAZAAROYIEMY-UHFFFAOYSA-N
rxn:2:138879:130615,CCCc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,WQQLKDIFPIKHRL-UHFFFAOYSA-N
rxn:2:138879:169183,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2cccc(OC)c2[nH]1,DNRDYSMOOWYUIZ-UHFFFAOYSA-N
rxn:2:138879:69475,CCOc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1C,FVVCWYZQLHLUNH-UHFFFAOYSA-N
rxn:2:138879:172554,COc1cc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)ccc1C,PLKAWBAQMCRHAS-UHFFFAOYSA-N
rxn:2:153842:89853,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC2CC2CC2)cc1,OMGUVOVBDQAMIT-UHFFFAOYSA-N
rxn:2:138879:152317,Cc1nc2c(NC(C)c3ccc(OCc4ccccc4)c4c3=CCC(=O)N=4)n[nH]c(=O)n2n1,HYQXTZXBUPKYSG-UHFFFAOYSA-N
rxn:2:138879:106223,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC1(C)CCCCC1,XBVQALYYNBYWHC-UHFFFAOYSA-N
rxn:2:138879:72504,Cc1nc2c(NC(c3ccc4c(n3)CCCC4)C(C)C)n[nH]c(=O)n2n1,LMURBEBOISFTBV-UHFFFAOYSA-N
rxn:2:138879:170663,CCCc1ccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cc1,ZKLZIVFYTNILIU-UHFFFAOYSA-N
rxn:2:153842:100663,CCc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)cc1,MJHKHYRKRMOSLX-UHFFFAOYSA-N
rxn:2:138879:105376,Cc1nc2c(NC(C)c3cc(C)c(C)c(C)c3C)n[nH]c(=O)n2n1,DEXXYNSCKDKTTN-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:2:138879:135161,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)c(C)cc1C,QBZYZQJKKTWGSI-UHFFFAOYSA-N
rxn:2:138879:142820,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc(-n2ccnc2)nc1,LZCXRZBENFNBBC-UHFFFAOYSA-N
rxn:2:153842:99260,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)[C@H](C)C2,MJNSNHRFGZXKIO-HNNQXCQYSA-N
rxn:2:138879:172510,Cc1nc2c(NC(C)c3c(C)cc(-c4cc5ccccc5[nH]4)cc3C)n[nH]c(=O)n2n1,LJMLPJVFGGLIIM-UHFFFAOYSA-N
rxn:2:138879:171861,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5[nH]ccc5c4)c3)n[nH]c(=O)n2n1,AWGBUVWHQVNICT-UHFFFAOYSA-N
rxn:2:153842:128027,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(C(C)(C)C)C2)cc1,HAFVKUUIEJBSRL-UHFFFAOYSA-N
rxn:2:138879:157171,CCCn1cc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cn1,IDZLKAOYZDYWEL-UHFFFAOYSA-N
rxn:2:153842:110962,Cc1ccc2c(c1)CC(C)C2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,XOVSEKJCJFCSOQ-UHFFFAOYSA-N
rxn:2:138879:173260,COc1ccc2oc(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3OC)cc2c1,UTVITIJIQWNYRZ-UHFFFAOYSA-N
rxn:2:138879:172742,CCOc1ccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cc1C,KZIDRKJQCJVKKW-UHFFFAOYSA-N
rxn:2:138879:167834,CCCOc1nn(C)c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc12,JPKYKXGGZLLMHT-UHFFFAOYSA-N
rxn:2:138879:171209,Cc1cccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)c1,LIAAYBSCCATLPQ-UHFFFAOYSA-N
rxn:2:138879:170981,Cc1nc2c(NC(C)c3c(C)cc(-c4cccnc4OC(C)C)cc3C)n[nH]c(=O)n2n1,DCGRKXLRLOMEQA-UHFFFAOYSA-N
rxn:2:153842:138050,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC23CCCCCC3)cc1,UQIOTZUHMWWURP-UHFFFAOYSA-N
rxn:2:138879:74026,Cc1nc2c(NC(C)c3ccc4c(c3)CCC4(C)C)n[nH]c(=O)n2n1,OYEKIHYDEYDTIQ-UHFFFAOYSA-N
rxn:2:138879:124368,Cc1nc2c(NC(c3ccc(C4CC4)cc3)C3CC3)n[nH]c(=O)n2n1,PWRTYEAWHKFKLM-UHFFFAOYSA-N
rxn:2:138879:66435,Cc1nc2c(NC(C)c3ccc(C)c(OCC4CC4)c3)n[nH]c(=O)n2n1,VVCHPJACCDESPX-UHFFFAOYSA-N
rxn:2:138879:172246,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc(C(C)(F)F)c1,UOIQFZHPVLLASF-UHFFFAOYSA-N
rxn:2:153842:138254,Cc1cccc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c1,MACDEIQUQMAGDR-UHFFFAOYSA-N
rxn:2:138879:118521,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(c1)CCCCO2,QDYJYVDZWLSTJB-UHFFFAOYSA-N
rxn:2:138879:111357,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(c1)CCCC2,NKIWBGUCJDEIRU-UHFFFAOYSA-N
rxn:4:178324:225603,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(C3(C#N)CCC3)c2F)c1F,FLQFMIPOIKZDFV-UHFFFAOYSA-N
rxn:4:191806:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(OC(F)(F)F)n1,OPNFUWMGMFIMKW-UHFFFAOYSA-N
rxn:4:188602:229138,CCOc1c(-c2ccc(Cl)cc2F)ccc(F)c1[N+](=O)[O-],BLAMWTCGMAKLBF-UHFFFAOYSA-N
rxn:4:191723:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(OC(F)F)n1,XGXUFJCBGAIUBH-UHFFFAOYSA-N
rxn:4:195669:224652,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)ncc1C(F)(F)F,TVBWMSSIOXGAIA-UHFFFAOYSA-N
rxn:4:217502:226493,COCCOc1ccc(-c2cc(C)c3c(C#N)n[nH]c3c2)c(Cl)c1,MENQFAJIUKKUFD-UHFFFAOYSA-N
rxn:4:195158:226548,COC(=O)Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1,XHLLJWGIXHFEQJ-UHFFFAOYSA-N
rxn:4:198756:226043,COc1c(F)cc(Cl)c(-c2cc3ccncc3cc2Cl)c1[N+](=O)[O-],SWHICHOVYHKZHK-UHFFFAOYSA-N
rxn:4:217356:226476,CCCCOc1ncc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1Cl,LMKPISHVKKVSLK-UHFFFAOYSA-N
rxn:4:218184:223386,O/N=C/c1ccc(Cl)c(-c2c(F)c(F)cc3nn[nH]c23)c1,VGAMHJLHXVPDST-YAXRCOADSA-N
rxn:4:195174:226548,COC(=O)Cc1ccc(-c2c(F)ccc([N+](=O)[O-])c2Cl)c(Cl)c1,BPSUXXUFWDNJBA-UHFFFAOYSA-N
rxn:4:195593:224302,Cc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C(F)F,FOUUQMAMSBCVGB-UHFFFAOYSA-N
rxn:4:195593:224652,Cc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C(F)F,HXWPKNCTVDPHKD-UHFFFAOYSA-N
rxn:4:195006:228470,N#Cc1cc(Cl)c(-c2cc([N+](=O)[O-])ccc2Cl)c(F)c1F,KNDSWNGQJSAPOU-UHFFFAOYSA-N
rxn:4:217356:226227,COCCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1,LBFUBTWTJQFMBH-UHFFFAOYSA-N
rxn:4:210455:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cccc2c(Cl)c(C#N)c(C)nc12,DKOBKYVHUDHYQA-UHFFFAOYSA-N
rxn:4:210264:226043,COc1c(F)cc(Cl)c(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3c2)c1[N+](=O)[O-],WRYLJVNYKLHLBY-UHFFFAOYSA-N
rxn:4:210030:226043,COc1c(F)cc(Cl)c(-c2ccc(Cl)c3c(C#N)nccc23)c1[N+](=O)[O-],CWHVQSVHNPDEJV-UHFFFAOYSA-N
rxn:4:210207:227111,COc1cc(-c2c(C)cc(C3CC3)cc2Cl)cc2n[nH]c(Cl)c12,HWTPNAXWPPDQHP-UHFFFAOYSA-N
rxn:4:178779:223386,O=C(c1c(F)ccc(Cl)c1-c1cc(/C=N/O)ccc1Cl)C(F)(F)F,RSXNBSKMIDYXEG-GEVRCRHISA-N
rxn:4:195166:226327,N#CC1(c2ccc(-c3cc(Cl)cc(F)c3[N+](=O)[O-])c(Cl)c2)CC1,OOHJXIQMAJGYLJ-UHFFFAOYSA-N
rxn:4:193062:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(C3(C#N)CCCC3)c2F)c1F,BGUGWGMWBMJQNB-UHFFFAOYSA-N
rxn:4:194964:223386,N#Cc1cc(Cl)cc(-c2cc(/C=N/O)ccc2Cl)c1F,BNIPWBJQXBPAKM-FBCYGCLPSA-N
rxn:4:210086:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)c3ccnc(C#N)c3c2)c1[N+](=O)[O-],UNZXOAIHVYPGFE-UHFFFAOYSA-N
rxn:4:188744:227111,COc1cc(-c2c(C)cc(C3CC3)cc2Cl)ccc1C=C[N+](=O)[O-],IEHFPFKLJCFHOG-UHFFFAOYSA-N
rxn:4:191363:226043,COc1c(F)cc(Cl)c(-c2cc(CC#N)c(F)cc2Cl)c1[N+](=O)[O-],LAMXFRWOCYQUDA-UHFFFAOYSA-N
rxn:4:220564:227625,O=[N+]([O-])c1nc(-c2cnc(C3CCCO3)nc2)n[nH]1,UJCSFPVAAPNRNX-UHFFFAOYSA-N
rxn:4:178993:226043,CCOc1cccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,QXIYPFSGVTZSCB-UHFFFAOYSA-N
rxn:4:178777:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)c(C(=O)C(F)(F)F)c2Cl)ccc1Cl,BSDYWQKJCRHBDY-UHFFFAOYSA-N
rxn:4:181231:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)cc(C(C)=O)c2F)c1[N+](=O)[O-],JOMLKILKMNCLMH-UHFFFAOYSA-N
rxn:4:195670:224652,Cc1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C(F)(F)F,QQHHAXTVXZJXRA-UHFFFAOYSA-N
rxn:4:182574:226043,COc1c(F)cc(Cl)c(-c2cc(C)c(C)cc2Cl)c1[N+](=O)[O-],RRJFQTFDNPCKMM-UHFFFAOYSA-N
rxn:4:202978:225283,CCC(C)c1cc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)cnc1C(F)(F)F,KWKFPDNMIDSQPR-UHFFFAOYSA-N
rxn:4:205049:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C(F)(F)F)c(C#N)n2)c1F,JYYMOPQNIHYMCC-UHFFFAOYSA-N
rxn:4:188596:228956,CCOc1c(-c2cc(F)c(Cl)cc2F)cc(Cl)cc1[N+](=O)[O-],FTDJXGFMFLFWSC-UHFFFAOYSA-N
rxn:4:181140:227501,COc1ccc(-c2ccc(C=C[N+](=O)[O-])cc2)c(F)c1Cl,UXDWXDUBESPZIV-UHFFFAOYSA-N
rxn:4:178766:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(F)cc(C(=O)C(F)(F)F)c2)ccc1Cl,UEWPGZPLSUQTQT-UHFFFAOYSA-N
rxn:4:213492:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(CCCF)c([N+](=O)[O-])n2)c1F,WLLNSSYGWYBFJE-UHFFFAOYSA-N
rxn:4:210459:226853,COc1ccc(Cl)c(-c2cc(C)c(Cl)c3c(C#N)nccc23)c1[N+](=O)[O-],HLGSOAPADPJDIC-UHFFFAOYSA-N
rxn:4:220564:227426,O=[N+]([O-])c1nc(-c2ccc(C3CCCO3)nc2)n[nH]1,GOQRSLUJILEPBH-UHFFFAOYSA-N
rxn:4:191769:228841,COc1c(-c2cc(F)c(Cl)cc2C)cc(Cl)cc1[N+](=O)[O-],CWZLCTZCYLJYOU-UHFFFAOYSA-N
rxn:4:195302:226043,COc1cnc(Cl)cc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],GHSSYIQMJKAVDP-UHFFFAOYSA-N
rxn:2:138879:168933,CCc1nc2ccc(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3OC)cc2[nH]1,DDQLUMOCPQDKDX-UHFFFAOYSA-N
rxn:2:153842:77385,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3ccnn3C)C2)cc1,GLHCNJVWVHDYSL-UHFFFAOYSA-N
rxn:2:73951:143503,COc1ccc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)c(OC)c1,ZRNVELBITAVMNT-UHFFFAOYSA-N
rxn:2:138879:158950,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2nc(C)ccn12,QONKUHIBRXUEJO-UHFFFAOYSA-N
rxn:2:73951:170229,Cc1cc(C(C)Nc2cn[nH]c(=O)c2)ccc1-c1ccc(C)c2ccccc12,XLBGNDKLFFHMRJ-UHFFFAOYSA-N
rxn:2:153842:101185,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3c(n2)CCC3)C2CC2)cc1,UTSCPBBJJDSSGI-UHFFFAOYSA-N
rxn:2:153842:98449,COc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C)cc1C,ZIXZBCRJOOSTHA-UHFFFAOYSA-N
rxn:2:138879:86748,Cc1nc2c(NC(C)c3cccc(N4CCCC4)c3)n[nH]c(=O)n2n1,NCLQNKXNIYJULQ-UHFFFAOYSA-N
rxn:2:138879:171831,CCOc1cccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)c1,XKNMLGGJPPNDDZ-UHFFFAOYSA-N
rxn:2:153842:101264,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(CC(C)C)C2)cc1,VPYREWNNTURCPT-UHFFFAOYSA-N
rxn:2:138879:95544,Cc1nc2c(NC(c3cccc(C4CC4)c3)C(C)C)n[nH]c(=O)n2n1,ABPPTWFMNGMSMU-UHFFFAOYSA-N
rxn:2:138879:170870,CCC(C)c1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cc1,YTADOSOPSVCDPT-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:2:138879:111140,Cc1nc2c(NC(C)c3ccccc3[Si](C)(C)C)n[nH]c(=O)n2n1,ICMFUXJTNADUJZ-UHFFFAOYSA-N
rxn:2:138879:144901,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2ocnc2c1,CUSDYZAQUGGCMO-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:2:138879:98344,Cc1nc2c(NC(C)c3ccc4c(c3)CCN4CC3CC3)n[nH]c(=O)n2n1,UHDYRXBFMMIHEP-UHFFFAOYSA-N
rxn:2:153842:121313,Cc1cccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)c1,HBLHPWRIPDBWDI-UHFFFAOYSA-N
rxn:2:138879:67585,Cc1nc2c(NC(C)c3cccc(OC4CCCC4)c3)n[nH]c(=O)n2n1,JMNJJDXAYBSMLP-UHFFFAOYSA-N
rxn:2:138879:169628,CCCOc1ccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cn1,HELFMVAJLPSGJZ-UHFFFAOYSA-N
rxn:2:163153:66235,CCC(CC)Cc1c(C)nn2c(NC3CCCCc4cncnc43)ncnc12,UNAAGUDRDKJBHC-UHFFFAOYSA-N
rxn:2:138879:168542,CCCn1cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)cn1,LXNCIUUWHAIIMI-UHFFFAOYSA-N
rxn:1:62688:3010,CC(C)(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCC1,XBKOVYPQACHICE-UHFFFAOYSA-N
rxn:1:62688:2479,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,PFBUKXANRFKAHA-UHFFFAOYSA-N
rxn:1:62688:1958,OCC(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,XTPJRUZZTNCZAO-UHFFFAOYSA-N
rxn:1:59968:12142,O=C1OCC(n2cc(C(F)(F)c3ccoc3)nn2)=C1Br,DFCBBXSGJLBLHF-UHFFFAOYSA-N
rxn:1:61753:3168,Oc1c(F)cc(Br)cc1-c1cn(C2COCC2(F)F)nn1,UKNRXOMAPLBCEM-UHFFFAOYSA-N
rxn:1:53562:7782,CC(C)[C@H](N)c1cn(Cc2ccc(Br)cc2I)nn1,WZUAKEXLUYQBIJ-ZDUSSCGKSA-N
rxn:1:53562:28479,CN(CCCl)Cc1cn(Cc2ccc(Br)cc2I)nn1,DYOZERFUOCPRRS-UHFFFAOYSA-N
rxn:1:62688:2395,Cc1ncc(C(=O)O)c(NCc2cn(-c3cc(I)cc(I)c3I)nn2)n1,COFBDBBKVLIHCZ-UHFFFAOYSA-N
rxn:1:62688:39455,NNCc1cn(-c2cc(I)cc(I)c2I)nn1,DVOMIPRHALDEAT-UHFFFAOYSA-N
rxn:1:43719:28587,Clc1ccc(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)cc1I,YJFRCULSNKTEIO-UHFFFAOYSA-N
rxn:1:62688:39535,Ic1cc(I)c(I)c(-n2cc(C3(C4CC4)CC3)nn2)c1,PBKRWGZTMSHSOL-UHFFFAOYSA-N
rxn:1:62688:37862,O[C@H]1COC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,ZEORQYRMKDQJAT-CPCISQLKSA-N
rxn:1:49435:23620,CC(CCI)c1cn(CC23CNC(C2)C3)nn1,DPKWVDHAXCTEPJ-UHFFFAOYSA-N
rxn:1:62688:28700,CNC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,RESGGGPBOIWEAE-UHFFFAOYSA-N
rxn:1:62688:490,CC(C)(C)[Si](C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,SFKLMQHSWBULJY-UHFFFAOYSA-N
rxn:1:62688:2742,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCOC1,TXLBDWGHTQDVDN-UHFFFAOYSA-N
rxn:1:62688:28697,O[C@H]1CN[C@H](c2cn(-c3cc(I)cc(I)c3I)nn2)C1,PZPXTPSHXZDGDJ-APPZFPTMSA-N
rxn:1:62688:12179,CC(N)(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)F,OSVZGLJIUYXCEL-UHFFFAOYSA-N
rxn:1:62688:2077,CC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCNC1,UHEOPPOHKCZPLL-UHFFFAOYSA-N
rxn:1:62688:4808,CC(C)c1nnc([C@@H](N)Cc2cn(-c3cc(I)cc(I)c3I)nn2)o1,IXPMWKFOUQIVRE-NSHDSACASA-N
rxn:1:62688:38413,CC(C)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,KOWDIUDRKDUTLL-UHFFFAOYSA-N
rxn:1:62688:7252,CC(C)[C@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,KOWDIUDRKDUTLL-LBPRGKRZSA-N
rxn:1:41718:28683,OC1CNC(c2cn(-c3cc(Br)ccc3I)nn2)C1,SGHOFLSBLMFKHP-UHFFFAOYSA-N
rxn:1:59985:24172,C[C@H]1CNC[C@@H]1c1cn([C@@H]2CC[C@H]2I)nn1,HVGHVJJENDANOH-WYOJIJJFSA-N
rxn:1:62688:7442,CC(CN)(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,RPMQKXFQLRFQTE-UHFFFAOYSA-N
rxn:1:62688:28684,COC1CNC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,RAAZZNVVTVTFTH-UHFFFAOYSA-N
rxn:1:60111:22802,CC(C)Cc1nn(-c2cncc(-c3cn(I)nn3)c2)c(I)c1I,BCBZWCDTBHHFIS-UHFFFAOYSA-N
rxn:1:62688:1101,CC1CCCC1(O)c1cn(-c2cc(I)cc(I)c2I)nn1,VVQAQWFCKUJODL-UHFFFAOYSA-N
rxn:1:62688:31330,O=c1[nH]nc(Cl)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,FFFJSYIGIGCCGM-UHFFFAOYSA-N
rxn:1:41907:6348,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCOC1,MVHHOCKXGVWWEU-UHFFFAOYSA-N
rxn:4:208199:222683,COc1ccc(CNc2ncc(-c3noc(C4CC4)n3)cn2)cc1,GJWWPSJOKYFOJT-UHFFFAOYSA-N
rxn:4:221892:227978,CC(C)c1ccc(F)c(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c1,LYIHVBNOFIJLLL-UHFFFAOYSA-N
rxn:4:179057:226043,CCOc1ccc(F)c(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,SUYVPGSYVNNUGU-UHFFFAOYSA-N
rxn:4:182971:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2c(F)cc3c(c2F)C(=O)CCO3)c1F,XBNRHFXNMMPKSZ-UHFFFAOYSA-N
rxn:4:217478:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,CICWEGHHKAHGQP-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:4:220564:227626,O=[N+]([O-])c1nc(-c2cnc(C3CCOC3)nc2)n[nH]1,LBNUBQHEBMEJTO-UHFFFAOYSA-N
rxn:4:217356:228625,CCc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1,LAQGBERSLRDLOO-UHFFFAOYSA-N
rxn:4:188371:226923,COc1c(CC#N)ccc(-c2cc(C)c(C3CC3)cc2C)c1Cl,NFWGBQASPUJJDC-UHFFFAOYSA-N
rxn:4:188598:228948,CCOc1c(-c2cc(Cl)c(F)cc2F)cc(F)cc1[N+](=O)[O-],GECAIOJKAGWGOC-UHFFFAOYSA-N
rxn:4:217478:223005,O=[N+]([O-])c1cnc2nc(-c3ccc(C4CCNCC4)c(Cl)c3)ccc2c1Cl,DAPIAUMSXAZYPM-UHFFFAOYSA-N
rxn:4:208379:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(C3CC3)c(F)n2)c1F,FMOJKMGXZIYDGI-UHFFFAOYSA-N
rxn:4:205457:224302,CCC(C)n1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1F,PRJNZGOFTIFMPG-UHFFFAOYSA-N
rxn:4:220837:228010,N#Cc1ncnc2[nH]cc(-c3cc(Cl)ccc3C3CC3)c12,BCIAPGHNVMHUAS-UHFFFAOYSA-N
rxn:4:195820:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cnc(Cl)c(C3CC3)c2F)ccc1Cl,CLRWMNQHFLDQPF-UHFFFAOYSA-N
rxn:4:191431:223385,N#Cc1ccc(-c2cc(C=NO)ccc2Cl)c(F)c1C(F)(F)F,MNILGDLNRVRMQP-UHFFFAOYSA-N
rxn:4:188371:226043,COc1c(CC#N)ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,LAIQKJVCBUSQDG-UHFFFAOYSA-N
rxn:4:188371:226922,COc1c(CC#N)ccc(-c2c(C)cc(C3CC3)cc2C)c1Cl,KOKJOQFCUKRWCL-UHFFFAOYSA-N
rxn:4:218404:226043,COc1c(F)cc(Cl)c(-c2ccc3c(nnn3C)c2Cl)c1[N+](=O)[O-],OTKZUSDZMLAKRM-UHFFFAOYSA-N
rxn:4:191767:227527,CCOc1ccc(F)c(-c2ccc(OC)c([N+](=O)[O-])c2Cl)c1Cl,NSOYIJXTJPOJCU-UHFFFAOYSA-N
rxn:4:181234:224302,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c(F)cc1F,JJXOHZDMKTUQKN-UHFFFAOYSA-N
rxn:4:217361:226043,COc1c(F)cc(Cl)c(-c2n[nH]c3cc([N+](=O)[O-])cc(Cl)c23)c1[N+](=O)[O-],KRTVADKSSAHCEJ-UHFFFAOYSA-N
rxn:4:178776:223385,O=C(c1ccc(Cl)c(-c2cc(C=NO)ccc2Cl)c1F)C(F)(F)F,ANUNEOONFKUOLO-UHFFFAOYSA-N
rxn:4:220689:228892,N#Cc1cc(-c2cc(F)cc(-c3nn[nH]n3)c2)cc(F)n1,GMBSQDCPZRPRJB-UHFFFAOYSA-N
rxn:4:191505:224304,COC(=O)c1cnc(-c2c(F)ccc(O[Si](C)(C)C(C)(C)C)c2Cl)cc1Cl,FTOZXWBHRLBBEV-UHFFFAOYSA-N
rxn:4:188598:228956,CCOc1c(-c2cc(F)c(Cl)cc2F)cc(F)cc1[N+](=O)[O-],YQZBBILNVUPJCN-UHFFFAOYSA-N
rxn:4:197169:226854,COc1ccc(F)c(-c2cc(Cl)cc3c2OCC(C#N)=C3)c1[N+](=O)[O-],YCQMWMMWHWKILO-UHFFFAOYSA-N
rxn:4:188744:227100,COc1cc(-c2c(C)cc(C3CC3)cc2F)ccc1C=C[N+](=O)[O-],PJBPAQKSWLJEKX-UHFFFAOYSA-N
rxn:4:191431:223386,N#Cc1ccc(-c2cc(/C=N/O)ccc2Cl)c(F)c1C(F)(F)F,MNILGDLNRVRMQP-QPJQQBGISA-N
rxn:4:178768:223922,CN(C(=O)c1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)ccc1Cl)C1CCCCC1,IXUUODBOIRUWIA-UHFFFAOYSA-N
rxn:4:218439:228645,Cc1cc(-c2c(C)[nH]c3c(Cl)ncnc23)c(C)cc1Cl,BJIQEIJXJOYLQX-UHFFFAOYSA-N
rxn:4:220564:223382,O=[N+]([O-])c1nc(-c2cnc(NC3CC3)nc2)n[nH]1,NZEIIKLREVRZBN-UHFFFAOYSA-N
rxn:4:202849:227734,COC(=O)c1cc(-c2cc(Cl)cc([N+](=O)[O-])c2C)c(C#N)[nH]1,FREYMOVTCDEHHQ-UHFFFAOYSA-N
rxn:4:188038:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(OCC#N)c2)c1F,FQFXGKUTOIKLBK-UHFFFAOYSA-N
rxn:2:138879:163777,Cc1nc2c(NC(C)c3ccc(-c4cccc5c4CCO5)c(C)c3)n[nH]c(=O)n2n1,HYRZCEIVXRCEEY-UHFFFAOYSA-N
rxn:2:147486:163205,COc1ccc(-c2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cn2)c(OC)c1,UTPJVFQUTUZJEE-UHFFFAOYSA-N
rxn:2:153842:73161,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2ccn3C2CC2)cc1,AUYRKGDGIHMGFY-UHFFFAOYSA-N
rxn:2:147486:142994,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc2)c(C)c1,TXPFFJMZGMSOPE-UHFFFAOYSA-N
rxn:2:138879:73581,Cc1nc2c(NC(c3cccc(C4CC4)c3)C3CC3)n[nH]c(=O)n2n1,VHRSCKAPOOIPFD-UHFFFAOYSA-N
rxn:2:138879:115667,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1OC,FKDGMYWAYIQHSY-UHFFFAOYSA-N
rxn:2:138879:91563,Cc1nc2c(NC(C)c3ccc(-c4ccco4)cc3C)n[nH]c(=O)n2n1,INPCHQKIUCFGGH-UHFFFAOYSA-N
rxn:2:153842:133982,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(n3ccnc3C)C2)cc1,SFNOOGIWFABKHE-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:2:146530:157642,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1cncc2[nH]ncc12,GMQWJUVWGWARNJ-UHFFFAOYSA-N
rxn:2:147486:144193,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1c[nH]c2nccc(C3CC3)c12,NDSGXSZMMQETOS-UHFFFAOYSA-N
rxn:2:138879:122335,COc1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC,ZXDWDZVJRVYBGM-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:2:153842:124368,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc(C3CC3)cc2)C2CC2)cc1,RGXCCHYPZUNSIK-UHFFFAOYSA-N
rxn:2:153842:101019,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC3(CCCCCC3)C2)cc1,CLPBJANJHVDFIX-UHFFFAOYSA-N
rxn:2:138879:154688,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2nc(C)cn2n1,NHDZDCVPEKMDHA-UHFFFAOYSA-N
rxn:2:138879:90955,COc1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,ZHLADLYOVCCWKN-UHFFFAOYSA-N
rxn:2:153842:71185,Cc1cc2c(cc1C)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)CC2,FYMPJFZHCKELFW-UHFFFAOYSA-N
rxn:2:147486:164881,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc2)c(OC)c1C,BEVXTUCJGGDDJL-UHFFFAOYSA-N
rxn:2:125845:170015,COc1cc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc2C)ccc1C,FLFBNFLHHAXBLN-UHFFFAOYSA-N
rxn:2:138879:80103,Cc1cc(C)cc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)C)c1,KMOZPVHHHDTNMB-UHFFFAOYSA-N
rxn:2:153842:113943,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC2C2CCCCC2)cc1,JGCSUBOBALAZAU-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:2:147486:163388,COc1cc(-c2ccc3c(cnn3C)c2C)cnc1C(C)Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,GFYBJQPPWVTCRY-UHFFFAOYSA-N
rxn:2:93644:79284,CC(Nc1cn[nH]n1)c1ccc2c(c1)CCCC2(C)C,OJLOPGXNUPXXEM-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:2:153842:74458,COc1cccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C)c1,RBUKVABKQUZUMX-UHFFFAOYSA-N
rxn:2:138879:68523,COc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CC2)c(C)c1,IQVXTIVRBOUVQR-UHFFFAOYSA-N
rxn:2:138879:90555,Cc1nc2c(NC(C)c3ccc(C(C)C)cc3)n[nH]c(=O)n2n1,DCHYGAKTPNJCSW-UHFFFAOYSA-N
rxn:2:138879:118190,Cc1nc2c(NC(C)c3cccc(OCC(C)C)c3)n[nH]c(=O)n2n1,GJLMFZHRXQQHOM-UHFFFAOYSA-N
rxn:2:138879:148184,CCn1cc(COc2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2)cn1,VCLLTFCXSVDCFX-UHFFFAOYSA-N
rxn:5:198435:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)c1F,KZFWLKGDKNANKK-UHFFFAOYSA-N
rxn:5:196677:223456:225841,Cc1cn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)cn1,CGODZZYUGCERGX-UHFFFAOYSA-N
rxn:5:198280:229315:226854,COc1ccc(F)c(-c2cnc(C)c(-c3ocnc3C)c2)c1[N+](=O)[O-],NRWFTKHPSUYSFB-UHFFFAOYSA-N
rxn:5:181957:229098:223456,Cc1cc(F)ncc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1,QKGLFJQTOLDGLQ-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:5:178712:223456:227831,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(CC)c(C)c1,PKTVIYRMQFWOJQ-UHFFFAOYSA-N
rxn:5:195795:228069:223456,O=c1ccc(-c2cc(C3CC3)c(-c3ccc(F)c4ccoc34)cn2)n[nH]1,DJEWBNUWXSGHNI-UHFFFAOYSA-N
rxn:5:191335:223456:227997,N#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1F,RKKVSSGSIDOPAI-UHFFFAOYSA-N
rxn:5:180876:223456:226149,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C(C)(C)C)c1,FCVVZQMIHCWFHD-UHFFFAOYSA-N
rxn:5:180876:223456:226974,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)COC2(C)C,JSLJDKCKVYFRMH-UHFFFAOYSA-N
rxn:5:181957:223322:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3cn[nH]c3cc2C)cc1,OLLDBRGANZPYMD-UHFFFAOYSA-N
rxn:5:194936:228122:226854,C#Cc1ncc(-c2ccc(C)nc2OCC)cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],DQYLJHWGFYNSNP-UHFFFAOYSA-N
rxn:5:180879:227036:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1C#N,VQBYAVFQYOVJFV-UHFFFAOYSA-N
rxn:5:195525:226326:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(C2(C#N)CC2)c1F,JQPKOYQUVLRRSK-UHFFFAOYSA-N
rxn:5:199060:226854:223377,COc1ccc(F)c(-c2ccnc3cc(-c4cnc5c(c4)CC(=O)N5)c(C)cc23)c1[N+](=O)[O-],KUONLTMZTGEEOY-UHFFFAOYSA-N
rxn:5:198666:223456:226434,O=c1ccc(-c2cc3cccc(-c4cc(F)cc(-n5cccc5)c4)c3cn2)n[nH]1,ILIXOMVWWZNPTN-UHFFFAOYSA-N
rxn:5:182635:227988:223456,O=c1ccc(-c2ccc(-c3cccc(C4CC4)c3F)c3ccoc23)n[nH]1,UXACSDURMWRPIL-UHFFFAOYSA-N
rxn:5:194934:226953:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)ccc2cccnc12,HVGRKSHHVKIZGV-UHFFFAOYSA-N
rxn:5:178712:223456:226326,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CC2)c1F,MKDSAXTXDZLCFJ-UHFFFAOYSA-N
rxn:5:181957:228666:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3ocnc3c2)cc1,DMSDWTANLAJFNV-UHFFFAOYSA-N
rxn:5:182891:223456:228073,O=c1ccc(-c2cccc3c2CCC3c2c(F)ccc3ccoc23)n[nH]1,XUBKVDGZUREEFS-UHFFFAOYSA-N
rxn:5:197413:226854:228312,COc1cnc(C#N)cc1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1OC,RLTUGQVCKHBGSE-UHFFFAOYSA-N
rxn:5:181957:223335:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(F)ccc3[nH]ccc23)cc1,DKJVUZWOPNAGNV-UHFFFAOYSA-N
rxn:5:180882:223312:223464,C#Cc1cc(-c2ccc(C3CNC3)cc2)ccc1-c1cc[nH]c1,UZOSGBYBVLLMTD-UHFFFAOYSA-N
rxn:5:199055:225661:223456,Cc1cc(N2CCOCC2)ccc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,NJUSDUHPPIOHAA-UHFFFAOYSA-N
rxn:5:180880:225602:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3(C#N)CCC3)ccc2F)c1,IXMFCXGOZWYHPF-UHFFFAOYSA-N
rxn:5:181278:226710:223456,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c([Si](C)(C)C)c1F,WRIPGTQRBVNLDV-UHFFFAOYSA-N
rxn:5:197453:223456:225862,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cc(F)cc(-n2cc(C)cn2)c1,KDADBGDNWRSPOI-UHFFFAOYSA-N
rxn:5:199055:229098:223456,Cc1cc(F)ncc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,KESAFCVQXMWERG-UHFFFAOYSA-N
rxn:5:180876:223456:226710,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c([Si](C)(C)C)c1F,OMBWLETUVMULAR-UHFFFAOYSA-N
rxn:5:199060:226854:226438,COc1ccc(F)c(-c2ccnc3cc(-c4cnc(C5CCCC5)cc4F)c(C)cc23)c1[N+](=O)[O-],YAMRHQZGCYASLW-UHFFFAOYSA-N
rxn:5:194934:228779:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC,CVNOWBHCUJMIED-UHFFFAOYSA-N
rxn:2:111642:158214,CCc1nc(NC(C)c2ccc(C)c(-c3cccc4[nH]ncc34)c2)cc(=O)[nH]1,RYDNGESLIFPRHH-UHFFFAOYSA-N
rxn:2:68063:110720,CCOc1ccc(C)cc1C(CC)Nc1n[nH]c(=O)n1CC,FBVYUHQPSCUWFS-UHFFFAOYSA-N
rxn:2:138879:150240,Cc1nc2c(NC(C)c3cccc(-c4cnn(C5CCC5)c4)c3)n[nH]c(=O)n2n1,OBRLOOUEAWMYEP-UHFFFAOYSA-N
rxn:2:153842:117845,CCOc1ccccc1C(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C1CC1,RLIATPNVARTSPD-UHFFFAOYSA-N
rxn:2:153842:132995,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(C3CC3)c2)cc1,BEBSJYDFKVLWAF-UHFFFAOYSA-N
rxn:2:138879:98477,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(OC(C)C)c1,LTVRIFUXSWPLJN-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:2:138879:172592,CCOCc1cccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)c1,SLHKNEZQLMILQN-UHFFFAOYSA-N
rxn:2:138879:160075,Cc1nc2c(NC(C)c3c(C)cc(-c4cc[nH]c4)cc3C)n[nH]c(=O)n2n1,FCTILPUAACTEHF-UHFFFAOYSA-N
rxn:2:138879:151535,Cc1nc2c(NC(C)c3c(C)cc(-c4c[nH]nc4C)cc3C)n[nH]c(=O)n2n1,SOEUGWMRPWZTAY-UHFFFAOYSA-N
rxn:2:153842:101661,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(C3CCCCC3)C2)cc1,DKQSZHUMJKJGJJ-UHFFFAOYSA-N
rxn:2:147486:162612,CCn1ncc2cc(-c3cnc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)c(OC)c3)ccc21,CGTPCTAXJMYGII-UHFFFAOYSA-N
rxn:2:138879:127420,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(C)c(OC)c1,RAHLMPCNWMDHQQ-UHFFFAOYSA-N
rxn:2:138879:169810,COc1ccc2oc(-c3ccc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c(C)c3)cc2c1,HYSINTQGKFJBNW-UHFFFAOYSA-N
rxn:2:153842:127803,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)cc1C,NGZDMYIEQZQWFP-UHFFFAOYSA-N
rxn:2:153842:75009,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC2CCC(C)C)cc1,OMCBBBWBDDCJCL-UHFFFAOYSA-N
rxn:2:153842:138344,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3[nH]ncc3c2)C2CC2)cc1,VYRQTGDYKVVURE-UHFFFAOYSA-N
rxn:2:138879:149625,Cc1nc2c(NC(C)c3cccc(-c4cnc(C)c(C)c4)c3C)n[nH]c(=O)n2n1,YZVLWOBALDPLLG-UHFFFAOYSA-N
rxn:2:153842:95767,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC23CCCCCCC3)cc1,ZUTKXWBRKSZMDT-UHFFFAOYSA-N
rxn:2:138879:157616,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2[nH]ncc2cc1OC,YUBUEOVBYJZFQL-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:2:153842:129419,COc1ccc2c(c1)CC(C)(C)C2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,XHOBRWDASYBDKJ-UHFFFAOYSA-N
rxn:2:138879:132831,Cc1nc2c(NC(c3cnc4c(c3)CCCC4)C3CC3)n[nH]c(=O)n2n1,YVLMAAQVMSVRLM-UHFFFAOYSA-N
rxn:2:153842:131763,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCc3cc(C4CC4)ccc32)cc1,TZRQZGKWPNPSCK-UHFFFAOYSA-N
rxn:2:153842:119230,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cccc(C)c1,XQHDUFRNAVKSSR-UHFFFAOYSA-N
rxn:2:138879:169289,CCCOc1ncccc1-c1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,QDJKPGWTLMSBIN-UHFFFAOYSA-N
rxn:2:138879:130817,Cc1nc2c(NC(C)c3cccc4c3CCCC4)n[nH]c(=O)n2n1,DMZQNAZPPIAAJR-UHFFFAOYSA-N
rxn:2:138879:106310,COc1cccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2(C)CC2)c1,FQLABQIGCFXNRI-UHFFFAOYSA-N
rxn:2:138879:166768,Cc1nc2c(NC(C)c3ccc(-c4cccc5cn[nH]c45)cc3C)n[nH]c(=O)n2n1,PVHXNBAUBHJXMZ-UHFFFAOYSA-N
rxn:2:138879:150745,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2cc(C)nn2c1,VSSYDCYUWDDBLK-UHFFFAOYSA-N
rxn:2:138879:67392,Cc1nc2c(NC(c3ccc(C)c(C)c3)C(C)C)n[nH]c(=O)n2n1,MHCQIPBYGJOZSQ-UHFFFAOYSA-N
rxn:2:73951:170908,COc1cc(C)c(-c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2C)cc1C,ZHBSJQAGWJFGPD-UHFFFAOYSA-N
rxn:2:153842:73498,COc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)C(C)(C)C2,NOWQYRZTRODSAC-UHFFFAOYSA-N
rxn:2:138879:74458,COc1cccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)C)c1,UBQOQLMZIOHSEZ-UHFFFAOYSA-N
rxn:2:138879:169703,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc(CN(C)C)cc4)cc3C)n[nH]c(=O)n2n1,RRMDRGCJQKMAGX-UHFFFAOYSA-N
rxn:2:125845:169656,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1-c1cccc(C2CC2)c1,GTOZKWRQELLHDP-UHFFFAOYSA-N
rxn:1:65609:2500,O=C(Cl)OC1(c2cn(-c3c(Br)cc(Br)cc3Br)nn2)CCCCC1,ILYYXVZETQEDRT-UHFFFAOYSA-N
rxn:1:41711:39742,ON=Cc1cn(-c2ccc(I)cc2Br)nn1,DCCUAMWKKPLZDF-UHFFFAOYSA-N
rxn:1:62688:11826,CC(O)C(C)c1cn(-c2cc(I)cc(I)c2I)nn1,XMPCXGNGAJIHBN-UHFFFAOYSA-N
rxn:1:62688:16805,CCc1c(-c2cn(-c3cc(I)cc(I)c3I)nn2)cnn1CC(=O)O,YJXZRNJVKFXUSD-UHFFFAOYSA-N
rxn:1:59968:23620,CC(CCI)c1cn(C2=C(Br)C(=O)OC2)nn1,PHZIJPBMIYAXCU-UHFFFAOYSA-N
rxn:1:60111:31432,Cc1ccc(O)c(-c2cn(I)nn2)n1,RTAWCDPLPKAXGS-UHFFFAOYSA-N
rxn:1:62688:28694,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,QXTSPLBQCUDGNN-UHFFFAOYSA-N
rxn:1:62688:6378,CCc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncn1,SOLPUZRPGZVTHZ-UHFFFAOYSA-N
rxn:1:53562:13971,CCC(CN)c1cn(Cc2ccc(Br)cc2I)nn1,GQDYKCVQWYCEPI-UHFFFAOYSA-N
rxn:1:53562:13972,CNC1(c2cn(Cc3ccc(Br)cc3I)nn2)CC1,NAHANJZSJCGOTB-UHFFFAOYSA-N
rxn:1:62688:4811,CC(C)Cc1nnc([C@@H](N)Cc2cn(-c3cc(I)cc(I)c3I)nn2)o1,HWIAXQIBHWIJJG-LBPRGKRZSA-N
rxn:1:62688:12182,CCC(CC)(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)F,UKMUZRGNANISRG-UHFFFAOYSA-N
rxn:1:62688:27167,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cc(Cl)nnc1Cl,JMWOWSSAPQMZJI-UHFFFAOYSA-N
rxn:1:62688:37696,C[C@H](NCc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)O,LRTHPOHKZSQUJX-LURJTMIESA-N
rxn:1:60049:6343,O=C(Cl)OC1(c2cn(-c3cc(F)c(Br)cc3Cl)nn2)CCCCCC1,MPFFQIOSJPCKPE-UHFFFAOYSA-N
rxn:1:62688:2162,NC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,RNZBKDYDWPVRBV-UHFFFAOYSA-N
rxn:1:61827:6349,O=C(Cl)OC1(c2cn(-c3ccc(I)c(Br)c3)nn2)CCCC1,VGHQROAJJNUXIP-UHFFFAOYSA-N
rxn:1:43697:28587,Clc1ccc(I)c(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)c1,XIMKSQGNXYSAOA-UHFFFAOYSA-N
rxn:1:41745:28587,Clc1ccc(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)cc1Br,WACJWYIAMKMOEC-UHFFFAOYSA-N
rxn:1:53562:31639,Brc1ccc(Cn2cc([C@H]3C[C@H]4C[C@H]4N3)nn2)c(I)c1,FKICTKZXBWTMQV-OASPWFOLSA-N
rxn:1:62688:11924,CCCNC(C)c1cn(-c2cc(I)cc(I)c2I)nn1,QKBPZCFWPJOTIW-UHFFFAOYSA-N
rxn:1:62688:28661,CC(C)(CCO)c1cn(-c2cc(I)cc(I)c2I)nn1,OBLXUOQXDXRRCE-UHFFFAOYSA-N
rxn:1:62688:23648,Oc1cnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c(Cl)c1,YIHYVXCGOUHUOF-UHFFFAOYSA-N
rxn:1:60111:771,ICCC1(CCc2cn(I)nn2)N=N1,DZHRRHQRYZSUGZ-UHFFFAOYSA-N
rxn:1:62688:2473,OC1COCC1c1cn(-c2cc(I)cc(I)c2I)nn1,ZEORQYRMKDQJAT-UHFFFAOYSA-N
rxn:1:49433:39125,O=C(Cl)CCc1cn(C2(CI)CNC2)nn1,MLZXRAMARDGBON-UHFFFAOYSA-N
rxn:1:62688:8615,CCC(c1cn(-c2cc(I)cc(I)c2I)nn1)N(C)C,MYEZYBGLRCPSMJ-UHFFFAOYSA-N
rxn:1:65438:31857,COC[C@H](N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,XXXNRRCQICCZGU-NSHDSACASA-N
rxn:1:62688:12043,O=C(O)C(O)CCc1cn(-c2cc(I)cc(I)c2I)nn1,FRXUNFDXGKMVIH-UHFFFAOYSA-N
rxn:1:62688:13972,CNC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,KTXWDOGNKGFHHT-UHFFFAOYSA-N
rxn:1:62688:39249,C[C@@H]1COCCN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,GNJCBWFDEYRLBN-SECBINFHSA-N
rxn:1:41907:5582,Clc1cc(I)ccc1-n1cc(C2(Oc3cccc(I)c3)CCCC2)nn1,UELPPXQYCFAVPU-UHFFFAOYSA-N
rxn:1:61827:5943,CC(Oc1cncc(C(=O)O)n1)c1cn(-c2ccc(I)c(Br)c2)nn1,JDLQQJDODJKFLG-UHFFFAOYSA-N
rxn:1:62688:2174,O=C(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCCCN1,UDEIEFSKBIHVNW-UHFFFAOYSA-N
rxn:1:62688:4365,O=C1CN(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCN1,UONWORJVRLUCGF-UHFFFAOYSA-N
rxn:1:62688:39085,O=Cc1cn(-c2cc(I)cc(I)c2I)nn1,DEEVODNFSKIHQZ-UHFFFAOYSA-N
rxn:1:62688:23199,NCCC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,XYIUXAHAFPMYMG-UHFFFAOYSA-N
rxn:1:59968:8693,C[Si](C)(CCCI)c1cn(C2=C(Br)C(=O)OC2)nn1,GEGZLYXKYFXDCQ-UHFFFAOYSA-N
rxn:5:194934:226925:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cc(C)c1C,YFPLWHMSICYXSM-UHFFFAOYSA-N
rxn:5:195798:223456:228073,O=c1ccc(-c2cnc(-c3c(F)ccc4ccoc34)c(C3CC3)c2)n[nH]1,MEBCXEFFOYCJTE-UHFFFAOYSA-N
rxn:5:178616:226181:227283,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(C#N)nc(C3CC3)c2)o1,HROFXWJUROFOCK-UHFFFAOYSA-N
rxn:5:194941:223456:226326,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CC2)c1F,CTHYMDBPUDTNMD-UHFFFAOYSA-N
rxn:5:198636:228013:223456,O=c1ccc(-c2cc3cccc(-c4ccc(F)c(C5CC5)c4)c3cn2)n[nH]1,MQIUMFDPHOEAET-UHFFFAOYSA-N
rxn:5:182143:227035:223456,COc1c(-c2cc(C#N)cc(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c2occc12,OSXDCCUICQXETE-UHFFFAOYSA-N
rxn:5:198636:226320:223456,N#CC1(c2ccc(F)c(-c3cccc4cc(-c5ccc(=O)[nH]n5)ncc34)c2)CC1,AFLFRUSVMFBERN-UHFFFAOYSA-N
rxn:5:194934:227036:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1C#N,MKRVNKHYTSHJAQ-UHFFFAOYSA-N
rxn:5:195790:223456:228535,O=c1ccc(-c2cc(C3CC3)c(-c3coc4ccccc34)cn2)n[nH]1,DBCPIIZQYSJIFB-UHFFFAOYSA-N
rxn:5:181957:223302:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C)ccc3[nH]ccc23)cc1,AHVAWINDDYVHER-UHFFFAOYSA-N
rxn:5:180876:223456:225651,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(-c2cnn(C)c2)c1,XUYUJHUQMGPLMF-UHFFFAOYSA-N
rxn:5:180876:223456:226134,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,CCTRRCZBPKTJRY-UHFFFAOYSA-N
rxn:5:181409:223456:226349,CC(C)(C)Oc1cc(F)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)c1,ZXQHQNSGIAFMMA-UHFFFAOYSA-N
rxn:5:180879:227028:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2(C#N)CC2)c1,GJGATXBYYGPXOZ-UHFFFAOYSA-N
rxn:5:192649:223233:227115,Cc1cc(-c2ccc(C(=O)c3cccc(-c4ccc(-c5ccn[nH]5)cc4)c3)cn2)c(F)cc1C1CC1,UBGCSZXGIGMHBE-UHFFFAOYSA-N
rxn:5:181284:226923:223456,CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C)c(C3CC3)cc2C)c1,RVWFTLJKYOFRFM-UHFFFAOYSA-N
rxn:5:181957:223315:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C)ccc3[nH]ncc23)cc1,UQBWIEBFOXNJTB-UHFFFAOYSA-N
rxn:5:194950:223456:225815,N#Cc1ccc(-c2ccc(C3CC3)cc2C(F)(F)F)cc1-c1ccc(=O)[nH]n1,LVIWBDWCOHTMIG-UHFFFAOYSA-N
rxn:5:194946:227113:223456,Cc1cc(F)c(C2CC2)cc1-c1cccc(-c2ccc(=O)[nH]n2)c1C#N,IQBCOPQRZUEGPF-UHFFFAOYSA-N
rxn:5:199091:228824:226854,COc1ccc(F)c(-c2ccnc3cc(-c4c(F)cc(C)cc4F)c(C)cc23)c1[N+](=O)[O-],RQCZGRWTQQHITO-UHFFFAOYSA-N
rxn:5:181957:223332:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3cc(F)ccc3[nH]2)cc1,KKFJCYQQYZUOBH-UHFFFAOYSA-N
rxn:5:194934:228061:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2onc(C)c12,HHGOIKGLQHWWMW-UHFFFAOYSA-N
rxn:5:194950:226907:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc2c1CCC21CC1,CDLRSQDVXBSNOC-UHFFFAOYSA-N
rxn:5:181062:226134:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,BKBBEMXEKIJXEG-UHFFFAOYSA-N
rxn:5:180882:223456:228018,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(C2CC2)c1,AMYHQLIRLSEJNE-UHFFFAOYSA-N
rxn:5:198636:227028:223456,N#CC1(c2cccc(-c3cccc4cc(-c5ccc(=O)[nH]n5)ncc34)c2)CC1,ZAKXLGQQQSUNFS-UHFFFAOYSA-N
rxn:5:198230:226434:223456,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-n2cccc2)c1,OGIFRJFDWOKQGM-UHFFFAOYSA-N
rxn:5:198120:227034:223456,N#Cc1cccc(C2CC2)c1-c1ccc(-c2ccc(=O)[nH]n2)nc1,IADXBYXUZZWOKB-UHFFFAOYSA-N
rxn:5:195460:223456:226134,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C#N)cc(C3CC3)c2C)c1C#N,DTJJNLTWYQYKCP-UHFFFAOYSA-N
rxn:5:197413:226854:229041,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1c(C)cccc1F,IXJCPDWESHSIHU-UHFFFAOYSA-N
rxn:5:198636:226598:223456,CC(C)Oc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c(F)cc1F,AQHIKTUYCGFNRH-UHFFFAOYSA-N
rxn:5:181957:223461:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cn[nH]c2C)cc1,UIKRVZRSNUOOJD-UHFFFAOYSA-N
rxn:5:180874:225824:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cc(C(F)(F)F)c1,RUYQQXMPOSSWND-UHFFFAOYSA-N
rxn:5:180882:223456:226326,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2(C#N)CC2)c1F,PADKDGHMWLFKTJ-UHFFFAOYSA-N
rxn:5:181957:229113:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc(F)ncc2C)cc1,MJIZJEMDQYPDFB-UHFFFAOYSA-N
rxn:5:199091:228407:226854,COc1ccc(F)c(F)c1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,LAHHDEFNOFQDKV-UHFFFAOYSA-N
rxn:5:198636:226601:223456,CC(C)Oc1ccc(F)c(F)c1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,WFFBMBYNRFCZSJ-UHFFFAOYSA-N
rxn:4:220564:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2n[nH]c([N+](=O)[O-])n2)c1F,TVOAOWODSQCYEC-UHFFFAOYSA-N
rxn:4:187180:228422,COc1c(Cl)ccc(F)c1-c1ccc(OCC(=O)N2CCCCC2C)cc1,WOKFYVWTYPEVCG-UHFFFAOYSA-N
rxn:4:217478:227043,Cc1cc(OC(C)C)ccc1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,PGUXCAHRBYRTJP-UHFFFAOYSA-N
rxn:4:217478:228426,COc1cc(Cl)cc(F)c1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,VCAGDNKJEQDEIG-UHFFFAOYSA-N
rxn:4:218432:224302,Cn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c2ncnc(Cl)c21,MFBDYSHIRHHNKH-UHFFFAOYSA-N
rxn:4:208517:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(C3CC3)nc(Cl)n2)c1F,QHDBNGCBLNGKBO-UHFFFAOYSA-N
rxn:4:182848:226043,COc1c(F)cc(Cl)c(-c2ccc3c(c2Cl)C(=O)CC3)c1[N+](=O)[O-],LGJDYQKICNNKAG-UHFFFAOYSA-N
rxn:4:217478:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,SDSPMDQAZBEBHL-UHFFFAOYSA-N
rxn:4:218432:224654,Cn1cc(-c2ccc(F)c(O[Si](C)(C)C(C)(C)C)c2)c2ncnc(Cl)c21,MSTPAUPUMDJGKO-UHFFFAOYSA-N
rxn:4:210559:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)c1F,PBDDCLXEAADVPA-UHFFFAOYSA-N
rxn:4:220564:229184,O=[N+]([O-])c1nc(-c2cnc(F)c(Cl)c2)n[nH]1,JFQPEFIUOWGEGR-UHFFFAOYSA-N
rxn:4:220564:226729,O=[N+]([O-])c1nc(-c2cnc(OC3CCOC3)nc2)n[nH]1,CUGGRRMRJXEROQ-UHFFFAOYSA-N
rxn:4:188070:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)ccc2OCC#N)c1F,BBKKSZYOIHUAEG-UHFFFAOYSA-N
rxn:4:218184:223385,ON=Cc1ccc(Cl)c(-c2c(F)c(F)cc3nn[nH]c23)c1,VGAMHJLHXVPDST-UHFFFAOYSA-N
rxn:4:218432:224652,Cn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c2ncnc(Cl)c21,ZUJJXLIYLIVSHI-UHFFFAOYSA-N
rxn:4:191622:226489,O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)c(-c2ccc(OCCCF)c(Cl)c2)c1,VDOZQXSCWKWMIV-UHFFFAOYSA-N
rxn:4:218439:225821,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C2CC2)c(C(F)(F)F)c1,YARQYDMRDFAIJK-UHFFFAOYSA-N
rxn:4:183129:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(F)c3c(c2)C(=O)CCCO3)c1F,GDCWJCWIWKBPIB-UHFFFAOYSA-N
rxn:4:191333:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(CC#N)c(Cl)c1,PSAXDFDBZKBZNE-UHFFFAOYSA-N
rxn:4:217478:228769,CCc1ncc(Cl)cc1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,OKWSVAFOVMXBPQ-UHFFFAOYSA-N
rxn:4:191577:224302,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(C#N)c1F,JMGKEGAQWIGXGH-UHFFFAOYSA-N
rxn:4:188602:228951,CCOc1c(-c2ccc(Cl)c(F)c2F)ccc(F)c1[N+](=O)[O-],IUBWLHKUOSLYFU-UHFFFAOYSA-N
rxn:4:191563:224302,COc1c(F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C#N,QEZYEVSWZOGLTB-UHFFFAOYSA-N
rxn:4:191767:227586,CCOc1ccc(Cl)c(-c2ccc(OC)c([N+](=O)[O-])c2Cl)c1F,ZUJVHTWPQKEIAM-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:4:217502:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(C)c2c(C#N)n[nH]c2c1,SONUVSFJUXSRKD-UHFFFAOYSA-N
rxn:4:191767:226043,COc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(Cl)c1[N+](=O)[O-],KBZJRFFBXVMARQ-UHFFFAOYSA-N
rxn:4:178810:224652,COC(=O)c1oc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C,VZEDBFWPYSMEMD-UHFFFAOYSA-N
rxn:4:210291:228771,CCc1ncc(-c2cc3c(Cl)c([N+](=O)[O-])cnc3cc2F)cc1Cl,WTNQPUJGJXITDE-UHFFFAOYSA-N
rxn:4:181230:223385,CC(=O)c1cc(F)cc(-c2cc(C=NO)ccc2Cl)c1Cl,KHQJRKJHSVOMQY-UHFFFAOYSA-N
rxn:4:221032:228486,O=[N+]([O-])c1cc(F)cc(-c2nnc3c(Cl)[nH]cnc2-3)c1,XTMRAOCGZOCBTC-UHFFFAOYSA-N
rxn:4:182970:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3c(c(F)c2F)OCCC3=O)c1F,QJIBXCUVAGFWEE-UHFFFAOYSA-N
rxn:4:179089:224302,Cc1cc(OC(F)F)c(F)c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1,HLBOALJOWFSLGW-UHFFFAOYSA-N
rxn:4:192567:223922,CN(C(=O)c1cc(-c2ccc(Cl)c(C3(C#N)CCC3)c2)ccc1Cl)C1CCCCC1,LVCWEAXEAALPSR-UHFFFAOYSA-N
rxn:4:195008:223386,N#Cc1cc(F)c(F)c(-c2cc(/C=N/O)ccc2Cl)c1F,BYARSGMIMXWJPK-CGOBSMCZSA-N
rxn:4:195008:223385,N#Cc1cc(F)c(F)c(-c2cc(C=NO)ccc2Cl)c1F,BYARSGMIMXWJPK-UHFFFAOYSA-N
rxn:4:212259:226356,COc1cc(-c2ccc3c(Cl)ncnc3c2C)c(Cl)cc1C1CC1,BMAMRUMBCWTQPE-UHFFFAOYSA-N
rxn:4:197295:222872,COc1cc(C(=O)NC2CC2)ccc1-c1ccc2c(C(F)(F)F)cnc(Cl)c2c1,KZJAYFDHAGWYIG-UHFFFAOYSA-N
rxn:4:208705:224302,CC(C)n1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1F,PLPAOVQUCXRQRQ-UHFFFAOYSA-N
rxn:4:191371:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(CC#N)c(F)c1F,FWPZKIRROBUJTA-UHFFFAOYSA-N
rxn:1:65671:8693,C[Si](C)(CCCI)c1cn(CC=Cc2nc[nH]n2)nn1,NQLYZLVEGJTQIE-UHFFFAOYSA-N
rxn:1:62688:6342,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC2(CC1)OCCO2,ALCFBISMMQKDKL-UHFFFAOYSA-N
rxn:1:62688:8608,CN(C)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,HMRQOLJLSWACJL-UHFFFAOYSA-N
rxn:1:59847:8588,BrCCC1(CCc2cn([C@@H]3CCCCC[C@H]3I)nn2)N=N1,JCHISDOFDQCWCR-CHWSQXEVSA-N
rxn:1:62688:27106,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cc(Br)n[nH]1,VMNDQCYNNFAIDG-UHFFFAOYSA-N
rxn:1:49433:1031,Brc1ccc(-c2cn(C3(CI)CNC3)nn2)o1,GMJRPLOVJURYHT-UHFFFAOYSA-N
rxn:1:62688:23826,Ic1cc(I)c(I)c(-n2cc(C3(n4ccnc4)CCC3)nn2)c1,KSFDVAKZQKJOEA-UHFFFAOYSA-N
rxn:1:60049:6349,O=C(Cl)OC1(c2cn(-c3cc(F)c(Br)cc3Cl)nn2)CCCC1,PBZPEFVBIAPMJB-UHFFFAOYSA-N
rxn:1:49432:6442,CC1(C)OB(c2cnn(Cc3cn(C4(CI)CCNC4)nn3)c2)OC1(C)C,VFHCUCSVDPJOHF-UHFFFAOYSA-N
rxn:1:62688:733,O[C@@H](CCl)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DHWNICMKADGXQV-MRVPVSSYSA-N
rxn:1:49433:37912,Cn1nc(Br)c(-c2cn(C3(CI)CNC3)nn2)n1,XUVJNDAPPMWOKX-UHFFFAOYSA-N
rxn:1:60111:31821,N#Cc1ncc(-c2cn(I)nn2)cc1Cl,HMIUBVWMHJNFTC-UHFFFAOYSA-N
rxn:1:62688:4008,OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCCC1,LWXDVLQJQAHNMM-UHFFFAOYSA-N
rxn:1:62688:38433,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,RWJDMHIYDQZJIE-UHFFFAOYSA-N
rxn:1:62688:6350,O=C(Cl)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,RIRISUOFTCNDCT-UHFFFAOYSA-N
rxn:1:62688:11716,CC(C)(CN)CCc1cn(-c2cc(I)cc(I)c2I)nn1,UFHKUFVJKUFLGC-UHFFFAOYSA-N
rxn:1:53562:38536,NC1(Cc2cn(Cc3ccc(Br)cc3I)nn2)CCC1,AJJOIEAJJQDDRC-UHFFFAOYSA-N
rxn:1:53452:2788,NC12CCC(CC1n1cc(-c3cc(Br)cc(Br)c3O)nn1)C2,WQBQHWTYEQRBMS-UHFFFAOYSA-N
rxn:1:62688:11689,OC1CCCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,RTLMSOGEABTONS-UHFFFAOYSA-N
rxn:1:62688:32326,O=C1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1,KSFZZYGTUQNSQN-UHFFFAOYSA-N
rxn:1:49432:31878,CC1(C)OB(Cc2cn(C3(CI)CCNC3)nn2)OC1(C)C,NAFHVHVMQFKPDE-UHFFFAOYSA-N
rxn:1:60109:8693,C[Si](C)(CCCI)c1cn(P(=N)(N)Cl)nn1,IUIKWKWRASUYTA-UHFFFAOYSA-N
rxn:1:60111:35386,O=C(c1cn(I)nn1)c1ccc(Br)cc1F,CWIRLXOPKDSKBO-UHFFFAOYSA-N
rxn:1:59856:8693,C[C@@H]1CNC[C@H]1n1cc([Si](C)(C)CCCI)nn1,XQGAKNQTGYHHBE-GHMZBOCLSA-N
rxn:1:59878:23839,Brc1cccc(Br)c1Cn1cc(C2NCC3CCC32)nn1,CSQZGDIONWGMQV-UHFFFAOYSA-N
rxn:1:49432:37726,Oc1c(Cl)cc(Cl)cc1-c1cn(C2(CI)CCNC2)nn1,AOHXSZLLDVKSFS-UHFFFAOYSA-N
rxn:1:62688:23838,NC[C@@H]1CC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,KPTYSDPSMCZUGE-IONNQARKSA-N
rxn:1:62688:353,O=C(c1ccoc1)c1cn(-c2cc(I)cc(I)c2I)nn1,MNQAUCGGJMGIHJ-UHFFFAOYSA-N
rxn:1:62688:7095,O=C1CN(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C(=O)O1,XXEYDZKYQIPIRU-UHFFFAOYSA-N
rxn:1:41718:32689,Oc1cncc(Cl)c1-c1cn(-c2cc(Br)ccc2I)nn1,UDUBHBVHZHAKJP-UHFFFAOYSA-N
rxn:1:59912:1582,NC(c1cn(Cc2cc(Br)cnc2Br)nn1)C1CC1,MTBWCRDUPUSPDE-UHFFFAOYSA-N
rxn:1:62688:23093,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC2(CCC2)C1,XLHNAAQZSQWLPN-UHFFFAOYSA-N
rxn:1:64596:23725,O=NN1CCC(c2cn(Cc3ccccc3I)nn2)C1,CFUWLZYXKLBSOK-UHFFFAOYSA-N
rxn:1:62688:23464,N#Cc1cncc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1Cl,HASBNUQKFHBORM-UHFFFAOYSA-N
rxn:1:51009:8693,C[Si](C)(CCCI)c1cn(-c2nc[nH]n2)nn1,KJEYDQWHTZKMIJ-UHFFFAOYSA-N
rxn:1:49433:31878,CC1(C)OB(Cc2cn(C3(CI)CNC3)nn2)OC1(C)C,PGWKPSRZEMLFBE-UHFFFAOYSA-N
rxn:1:49433:11825,O=C(Cl)OCCc1cn(C2(CI)CNC2)nn1,UZKZGMSNHHNMCO-UHFFFAOYSA-N
rxn:1:62688:31844,O=C(O)c1ccc(F)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,ZXGAVWXMJCYUCB-UHFFFAOYSA-N
rxn:4:194966:227798,N#Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc(Cl)c1F,QDSARUMOSNUXDJ-UHFFFAOYSA-N
rxn:4:194969:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(F)c(C#N)cc2Cl)ccc1Cl,KWQOLSVDHOZYNJ-UHFFFAOYSA-N
rxn:4:188372:226340,COc1cc(CC#N)c(-c2cc(C#N)cc(C3CC3)c2Cl)cc1F,UHNMKUULFFHCFY-UHFFFAOYSA-N
rxn:4:195160:227981,O=[N+]([O-])c1cc(F)cc(-c2ccc(C3CC3)cc2Cl)c1Cl,ZMOWIKMJVNNUFU-UHFFFAOYSA-N
rxn:4:181655:226043,COc1c(F)cc(Cl)c(-c2ccc(F)c(C3OCCO3)c2Cl)c1[N+](=O)[O-],KZLINXYBZRIHLG-UHFFFAOYSA-N
rxn:4:181662:226043,COc1c(F)cc(Cl)c(-c2ccc(C3OCCO3)c(F)c2Cl)c1[N+](=O)[O-],DWOFJDCOKSTDFE-UHFFFAOYSA-N
rxn:4:221892:227578,COc1cc(OC)c(-c2c[nH]c3c(N=[N+]=[N-])nccc23)cc1Cl,QCWOQAQZJLEXNG-UHFFFAOYSA-N
rxn:4:218162:228486,O=[N+]([O-])c1cc(F)cc(-c2c[nH]c3ncnc(Cl)c23)c1,RVUBAHMWIUKWLM-UHFFFAOYSA-N
rxn:4:195564:224652,Cc1nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)ccc1C(F)F,NFOZCXCSLLZBCW-UHFFFAOYSA-N
rxn:4:210459:226043,COc1c(F)cc(Cl)c(-c2cc(C)c(Cl)c3c(C#N)nccc23)c1[N+](=O)[O-],BHKXNWIQLPRGHI-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:4:191563:224652,COc1c(F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C#N,ASVQYPQXERSMIX-UHFFFAOYSA-N
rxn:4:188744:228187,COCc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(Cl)c1,PVJJKRDNQUJMDF-UHFFFAOYSA-N
rxn:4:205456:224302,CC(C)Cn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1F,UZWHTIWJUGICHN-UHFFFAOYSA-N
rxn:4:191344:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(CC#N)c(F)c1,PSXWKRKMPLSEQI-UHFFFAOYSA-N
rxn:4:188372:226134,COc1cc(CC#N)c(-c2cc(C#N)cc(C3CC3)c2C)cc1F,KDIXYRLLXJJCKY-UHFFFAOYSA-N
rxn:4:179026:226043,CCOc1c(F)ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,QSCVBXWNOAHKKD-UHFFFAOYSA-N
rxn:4:178784:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c(C(=O)C(F)(F)F)c2F)c1F,HVNPCFFJECNAPU-UHFFFAOYSA-N
rxn:4:217356:227988,O=[N+]([O-])c1cnc2c(-c3cccc(C4CC4)c3F)cc(Cl)cn12,VBTAEAQTIMGZLE-UHFFFAOYSA-N
rxn:4:174834:228487,CCOC(=O)C(=O)c1c(F)cc(-c2cccc(F)c2[N+](=O)[O-])cc1F,HVUGJOHFPWZBIC-UHFFFAOYSA-N
rxn:4:218439:228633,Cc1cc(-c2c(C)[nH]c3c(Cl)ncnc23)cc(C)c1Cl,JQKCIKAQBZQZGF-UHFFFAOYSA-N
rxn:4:221892:227568,COc1cc(F)c(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c(OC)c1,ISCZQZITFRHSCW-UHFFFAOYSA-N
rxn:4:178324:228243,CC(=O)c1cccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1F,YKVSVYVKQCCAOM-UHFFFAOYSA-N
rxn:4:210300:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cc(C(F)(F)F)cc2cnc(Cl)nc12,TZRJUAHOTNDEEB-UHFFFAOYSA-N
rxn:4:188072:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(OCC#N)c(F)c2)c1F,GEFCJVGRMNIMCA-UHFFFAOYSA-N
rxn:4:191343:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c(CC#N)c2)c1F,UBRQFPDNPIYRLD-UHFFFAOYSA-N
rxn:4:208160:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)c([N+](=O)[O-])n2)c1F,ZHTVABNNVNQIEA-UHFFFAOYSA-N
rxn:4:217356:223033,CCCNC(=O)c1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(Cl)c1,KOSUWIFFUGQCBR-UHFFFAOYSA-N
rxn:4:221892:227346,CCCc1cc(F)c(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c(F)c1,JFABGMWRCMYINS-UHFFFAOYSA-N
rxn:4:191723:224652,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc(OC(F)F)n1,BYCKOERFYDCWNE-UHFFFAOYSA-N
rxn:4:217356:226336,N#Cc1cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(Cl)cc1C1CC1,MFWZZDAVEDCVMI-UHFFFAOYSA-N
rxn:4:216566:224302,CC(C)n1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nn1,UOCNTUWOTVWXEP-UHFFFAOYSA-N
rxn:4:181224:227112,CC(=O)c1cc(Cl)c(F)cc1-c1cc(Cl)c(C2CC2)cc1C,USIIHEYOLVKTBY-UHFFFAOYSA-N
rxn:4:198753:226043,COc1c(F)cc(Cl)c(-c2ccc3cnccc3c2Cl)c1[N+](=O)[O-],GFVFMMKNKAJQHW-UHFFFAOYSA-N
rxn:4:178787:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(C(=O)C(F)(F)F)c(F)c(F)c2F)ccc1Cl,ZVZNVEHCOYYNII-UHFFFAOYSA-N
rxn:4:179313:224302,CC(=O)c1c(Cl)ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1C(F)(F)F,LRACDTFGBQQWOC-UHFFFAOYSA-N
rxn:4:182897:226043,COc1c(F)cc(Cl)c(-c2ccc3c(c2Cl)CCC3)c1[N+](=O)[O-],GEKUHNGUTNTQCK-UHFFFAOYSA-N
rxn:4:194965:227798,N#Cc1cc(F)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1Cl,VZGSDDMDKRJADB-UHFFFAOYSA-N
rxn:4:217356:227980,O=[N+]([O-])c1cnc2c(-c3ccc(C4CC4)cc3F)cc(Cl)cn12,LATLADQSJAMBGA-UHFFFAOYSA-N
rxn:4:178721:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(C(=O)CF)ccc2F)ccc1Cl,INCGDUVUXCKBQI-UHFFFAOYSA-N
rxn:4:208748:224302,CC(C)c1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nn1,URDGDMIVUCJSQD-UHFFFAOYSA-N
rxn:4:218184:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(F)c(F)cc3nn[nH]c23)c(F)c1Cl,AQALLURAFBIORU-UHFFFAOYSA-N
rxn:4:208874:228390,COc1cc(-c2c(C)nc(Cl)c([N+](=O)[O-])c2C)c(F)cc1Cl,BUPGCQZMHUSUGE-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:4:191430:227798,N#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C(F)(F)F)c1F,NGXHQHZRWUZBFL-UHFFFAOYSA-N
rxn:2:138879:66745,C=C=Cc1ccc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,YBUPNIFFQBTVMC-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:2:138879:89402,CCc1cccc2c(C(CC)Nc3n[nH]c(=O)n4nc(C)nc34)c[nH]c12,ZPHRULZKRAZSNU-UHFFFAOYSA-N
rxn:2:153842:97388,Cc1cc(C)cc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c1,LFISSZYATMGNAT-UHFFFAOYSA-N
rxn:2:138879:122654,CCOc1cccc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c1,DUEDAJPAFYDQJQ-UHFFFAOYSA-N
rxn:2:147486:150401,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cnc(-c2ccc3[nH]ncc3c2C)cn1,CZFNQCGJZAATKI-UHFFFAOYSA-N
rxn:2:138879:170318,Cc1nc2c(NC(C)c3c(C)cc(-c4cccc5c4cnn5C)cc3C)n[nH]c(=O)n2n1,OJGREZCUVWARFF-UHFFFAOYSA-N
rxn:2:147486:162897,COc1cc(-c2cnn(C)c2)ccc1C(C)Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,FWJJHXZHQARRIP-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:2:147486:151174,COc1ccc2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)ccc2c1C,QQYKHALTTDYBKO-UHFFFAOYSA-N
rxn:2:125845:173169,COc1cc(-c2cccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2C)ccc1C,FLXDKPIHGAAENA-UHFFFAOYSA-N
rxn:2:138879:114899,CCCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)oc1C,LFLOJBUTBUKKQM-UHFFFAOYSA-N
rxn:2:138879:158373,CCOC(C)n1cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cn1,OHIZJEFRQRYLQI-UHFFFAOYSA-N
rxn:2:68063:108496,CCn1c(NC(C)c2cc(C)cc3c2OC(C)CC3)n[nH]c1=O,YKDFIVWUKMXOSF-UHFFFAOYSA-N
rxn:2:153842:66175,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccccc2C2CC2)C2CC2)cc1,FATSUPLVWCJLQE-UHFFFAOYSA-N
rxn:2:138879:150069,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(-n2ccnc2)cc1,MQZGHMNWPKJYAV-UHFFFAOYSA-N
rxn:2:68063:94041,CCOc1ccc(C)cc1C(Nc1n[nH]c(=O)n1CC)C1CC1,JUKUWIBVVCVZMA-UHFFFAOYSA-N
rxn:2:138879:170402,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2ccc3c(ccn3C)c2)c1,KSUZMRPTEGFXNL-UHFFFAOYSA-N
rxn:2:138879:167448,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc(C)c2cc[nH]c12,RYLMPGRTQLPSFW-UHFFFAOYSA-N
rxn:2:73951:171316,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc(Cn2cccn2)cc1,HXTUOKDTJKOQRO-UHFFFAOYSA-N
rxn:2:153842:136837,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cccc(C2CC2)c1,UOAMHSWJYBIMTI-UHFFFAOYSA-N
rxn:2:153842:85128,CCc1cccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)c1,RZKUHNUAWBMDFQ-UHFFFAOYSA-N
rxn:2:153842:87175,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC23CCC(C)CC3)cc1,KBQBXRSXFKLHPW-UHFFFAOYSA-N
rxn:2:93644:169656,Cc1ccc(C(C)Nc2cn[nH]n2)cc1-c1cccc(C2CC2)c1,QPDIAOIFSKFEAG-UHFFFAOYSA-N
rxn:2:138879:172180,Cc1nc2c(NC(C)c3ccc4c(C)c5ccccc5c(C)c4c3)n[nH]c(=O)n2n1,STSPDFOONAWVBG-UHFFFAOYSA-N
rxn:2:153842:137763,Cc1cc(=O)[nH]nc1-c1ccc(NC2CC3(C(C)C)CC3C2C)cc1,GEIPINFLDJKPLX-UHFFFAOYSA-N
rxn:2:153842:71540,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCC[C@H](C(C)(C)C)C2)cc1,HAFVKUUIEJBSRL-ATNAJCNCSA-N
rxn:2:138879:170835,CCn1cnc2cc(-c3cc(C)c(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c(C)c3)ccc21,OLUFMJNMHBLFCZ-UHFFFAOYSA-N
rxn:2:138879:170893,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(N5CCCCC5)nc4)c3)n[nH]c(=O)n2n1,QLVQQTNETKPOOB-UHFFFAOYSA-N
rxn:2:92749:83458,CC(C)c1cc(C(C)C)c(C(C)Nc2nnn[nH]2)c(C(C)C)c1,ZIIHDFBKUMUTDS-UHFFFAOYSA-N
rxn:2:138879:145444,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(c4)CCO5)cc3)n[nH]c(=O)n2n1,UCYOKFNQDLKLJJ-UHFFFAOYSA-N
rxn:2:138879:162183,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(OC)c(C)n1,VLQORRMJBQGSJC-UHFFFAOYSA-N
rxn:2:146530:162247,Cc1cc(-c2cnn(C(C)C)c2)ccc1C(C)Nc1cc(=O)[nH]c(Cc2ccccc2)n1,FZRATCNDYFDTFQ-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:2:138879:171253,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(-c2cnco2)cc1,APERAOOZPXQCHH-UHFFFAOYSA-N
rxn:2:153842:114486,Cc1ccc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)cc1C,GCPFZTDPYYMSIB-UHFFFAOYSA-N
rxn:5:194934:226924:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1C,XHYGGVSEJMBHBF-UHFFFAOYSA-N
rxn:5:180876:223456:227874,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2occc2c1,RWWPYRIFBVHLMG-UHFFFAOYSA-N
rxn:5:195525:227020:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cncc(C#CC2CC2)c1,YBEDOEJQTBIMIT-UHFFFAOYSA-N
rxn:5:176996:223456:226134,Cc1c(-c2cc(OCC3CC3)cc(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,QMPUPUIMSUKRPB-UHFFFAOYSA-N
rxn:5:198444:227034:228117,CC(C)Oc1cncc(-c2ccnc3occ(-c4c(C#N)cccc4C4CC4)c23)c1,SIYBTJCMASBLDF-UHFFFAOYSA-N
rxn:5:198418:223456:227036,N#Cc1ccc(C2CC2)cc1-c1noc2c(-c3ccc(=O)[nH]n3)cccc12,FAWSCXSTIGTANJ-UHFFFAOYSA-N
rxn:5:198666:223456:228260,CC(F)(F)c1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,XZFMLZPAHHOJAC-UHFFFAOYSA-N
rxn:5:180876:223456:227316,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(CC(C)C)c1,ORPOBOQGPGEGMW-UHFFFAOYSA-N
rxn:5:188957:226668:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-n2ccnc2)c1,LTPNASDDCKQCCZ-UHFFFAOYSA-N
rxn:5:178712:223456:226134,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,OZLJMLQUFXZEGM-UHFFFAOYSA-N
rxn:5:180876:223456:227561,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(OC)c(OC)cc1F,LFBWUSBKVXLHMZ-UHFFFAOYSA-N
rxn:5:180874:226907:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc2c1CCC21CC1,FFLDQDIDMSDPOX-UHFFFAOYSA-N
rxn:5:194936:223459:226923,C#Cc1ncc(-c2[nH]ncc2C)cc1-c1cc(C)c(C2CC2)cc1C,QIGAKRZLCNZMID-UHFFFAOYSA-N
rxn:5:180882:223456:227447,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(C2CC2)c1F,ZGFZHLDMLBUAMS-UHFFFAOYSA-N
rxn:5:181957:229099:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C)ccnc2F)cc1,QSUWLSORIRHUEA-UHFFFAOYSA-N
rxn:5:188721:227840:223456,Cc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)c1C1CC1,OFDTUWZISBQHCC-UHFFFAOYSA-N
rxn:5:194934:227548:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OCC)ccc(F)c1F,RBOKWVKWVOZHSK-UHFFFAOYSA-N
rxn:5:194950:225396:223456,Cc1ccccc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)cc1,WBHXHAQVSDGVJQ-UHFFFAOYSA-N
rxn:5:180876:223456:225815,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)cc1C(F)(F)F,YRTLMEJWPIRNHS-UHFFFAOYSA-N
rxn:5:198666:223456:227818,CCC(C)c1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,RLSPKRYHJUZYRQ-UHFFFAOYSA-N
rxn:5:181957:223338:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc(F)cc3[nH]ccc23)cc1,BQKJOVNSZDWNAR-UHFFFAOYSA-N
rxn:5:198670:228983:223324,C#Cc1ccccc1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,NVAVJATUVABSBG-UHFFFAOYSA-N
rxn:5:198120:225815:223456,O=c1ccc(-c2ccc(-c3ccc(C4CC4)cc3C(F)(F)F)cn2)n[nH]1,NZYLUAVLXXLLRU-UHFFFAOYSA-N
rxn:5:198238:223456:227115,Cc1cnc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1F,SCNLMNYTKZWAFO-UHFFFAOYSA-N
rxn:5:182891:223456:227102,CC(C)(C)c1ccc(F)c(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c1,JKKWCUXJBAPGOV-UHFFFAOYSA-N
rxn:5:195524:227107:223456,CCc1cc(-c2cc(C)cc(C3CC3)c2F)cnc1-c1ccc(=O)[nH]n1,IEMYEGHYJUDICM-UHFFFAOYSA-N
rxn:5:178712:223456:225872,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(N2CCCC2)c1,QJHPEVYDIKLJNR-UHFFFAOYSA-N
rxn:5:198645:223302:223456,Cc1ccc2[nH]ccc2c1-c1cnc2cc(-c3ccc(=O)[nH]n3)ccc2c1,GUWVWPSFUHIZCZ-UHFFFAOYSA-N
rxn:5:198636:227828:223456,Cc1c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cccc1C1CC1,SPQFZTKTZWSHMM-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:5:194934:227369:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC1CC1,BSYQDTBHJZSVML-UHFFFAOYSA-N
rxn:5:181280:223373:223456,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc2[nH]ncc12,APDJGGMITZCXOG-UHFFFAOYSA-N
rxn:5:180876:223456:227935,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(CC)c1,BKQURUTUAOXMRL-UHFFFAOYSA-N
rxn:5:198435:227834:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)ccc1C1CC1,CODZHUPIQTVMOF-UHFFFAOYSA-N
rxn:5:182653:227997:223456,O=c1ccc(-c2cccc3c(-c4cc(C5CC5)ccc4F)coc23)n[nH]1,UFHRJLOOPKMHQF-UHFFFAOYSA-N
rxn:5:195525:227826:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(C(C)(C)C)c1,ISUSNFYYOPCSEE-UHFFFAOYSA-N
rxn:5:179541:226134:223456,Cc1c(-c2cc(OC(C)C)cc(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,RDRSXQBAAMLYAU-UHFFFAOYSA-N
rxn:5:178712:223456:228204,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C#N)c1F,ABMXVISGRQYAML-UHFFFAOYSA-N
rxn:3:60580:38333:72455,C=CC[C@@H](C(=O)N[C@H](CC)c1cccc(C)c1)n1cc(-c2cccc(F)c2)nn1,JBBYFXKPNJGQGK-IRLDBZIGSA-N
rxn:3:60580:38333:129658,C=CC[C@@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cccc(F)c2)nn1,MRHKQFMPDBIBGT-KRWDZBQOSA-N
rxn:3:60580:38333:122862,C=CC[C@@H](C(=O)N[C@H](c1cccc(C)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,OWERKAIPHSXKKE-GOTSBHOMSA-N
rxn:3:60582:38261:100655,C=CC[C@H](C(=O)N[C@@H](c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,MPVFSGLDDULPOM-DHIUTWEWSA-N
rxn:3:49156:6378:137857,CCc1cc(-c2cn(C(COC)C(=O)NC(c3ccco3)C3CCCCCC3)nn2)ncn1,JDGXFQYVZRHYQO-UHFFFAOYSA-N
rxn:3:51422:3396:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4nccn4C(C)C)nn3)C2(F)F)c(C(F)(F)F)c1,LCSIBPGQBRZLLZ-UHFFFAOYSA-N
rxn:3:60580:9305:85539,C=CC[C@@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2cc(F)ccc2F)nn1,NWJZCCWUNPLVDB-UWBLVGDVSA-N
rxn:3:60582:2866:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccccc2C=C)nn1,LINYNMHWNHCRKM-VRKFHHGPSA-N
rxn:3:60580:38261:75639,C=CC[C@@H](C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,MPVFSGLDDULPOM-NQCNTLBGSA-N
rxn:3:60582:38333:72455,C=CC[C@H](C(=O)N[C@H](CC)c1cccc(C)c1)n1cc(-c2cccc(F)c2)nn1,JBBYFXKPNJGQGK-IFMALSPDSA-N
rxn:3:60580:9305:129658,C=CC[C@@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)ccc2F)nn1,KLSKLTQNTHLDOL-KRWDZBQOSA-N
rxn:3:49156:3075:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2c(F)ccc(F)c2F)nn1,FZZGCGZFUKQTPO-UHFFFAOYSA-N
rxn:3:49156:9305:107988,CCCC1(C)CC1NC(=O)C(COC)n1cc(-c2cc(F)ccc2F)nn1,XKXOYOHTNIQVHN-UHFFFAOYSA-N
rxn:3:60582:38333:68958,C=CC[C@H](C(=O)NC(c1ccc(OC)cc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,GDGLCPYASVZXDW-WTQRLHSKSA-N
rxn:3:60580:38333:75639,C=CC[C@@H](C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,OWERKAIPHSXKKE-NQCNTLBGSA-N
rxn:3:60580:38333:135571,C=CC[C@@H](C(=O)NC(c1ccc(C)cc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,WACUGUSFBRNLNT-NQCNTLBGSA-N
rxn:3:60582:38333:100655,C=CC[C@H](C(=O)N[C@@H](c1cccc(C)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,OWERKAIPHSXKKE-DHIUTWEWSA-N
rxn:3:60580:9305:68390,C=CC[C@@H](C(=O)NCC(C)(C)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,DTPXKWRWCBIVOR-SFHVURJKSA-N
rxn:3:60580:38892:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2F)nn1,RIAQDEULTDIEID-IBGZPJMESA-N
rxn:3:49156:38372:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2ccccc2F)nn1,LCLJOTIVHYDXAH-UHFFFAOYSA-N
rxn:3:60580:38333:100655,C=CC[C@@H](C(=O)N[C@@H](c1cccc(C)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,OWERKAIPHSXKKE-XZOQPEGZSA-N
rxn:3:60580:38333:99757,C=CC[C@@H](C(=O)N[C@@H](CC)c1ccc(C)cc1)n1cc(-c2cccc(F)c2)nn1,SVANGEINLAXGJL-UNMCSNQZSA-N
rxn:3:60580:38333:84451,C=CC[C@@H](C(=O)N[C@@H](CC)c1cccc(C)c1)n1cc(-c2cccc(F)c2)nn1,JBBYFXKPNJGQGK-UNMCSNQZSA-N
rxn:3:60582:38333:75639,C=CC[C@H](C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,OWERKAIPHSXKKE-WTQRLHSKSA-N
rxn:3:41420:23798:142033,CONC(=O)c1ccc(C=CCn2cc(C3(n4cccn4)CCC3)nn2)c(C(F)(F)F)c1,PRLBOOSEVFJHOS-UHFFFAOYSA-N
rxn:3:60580:38261:100655,C=CC[C@@H](C(=O)N[C@@H](c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,MPVFSGLDDULPOM-XZOQPEGZSA-N
rxn:3:60580:38333:110468,C=CC[C@@H](C(=O)NC(C)C(C)(C)C)n1cc(-c2cccc(F)c2)nn1,XQLGKUOMPDSQAT-RUINGEJQSA-N
rxn:3:60582:38261:75639,C=CC[C@H](C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,MPVFSGLDDULPOM-WTQRLHSKSA-N
rxn:3:60582:38333:122862,C=CC[C@H](C(=O)N[C@H](c1cccc(C)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,OWERKAIPHSXKKE-PKTZIBPZSA-N
rxn:3:60580:38590:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2)nn1,OSNFJDGPDOFRIA-FQEVSTJZSA-N
rxn:3:60580:38333:80286,C=CC[C@@H](C(=O)N[C@@H](c1ccc(C)cc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,WACUGUSFBRNLNT-GOTSBHOMSA-N
rxn:3:43541:3396:142033,CONC(=O)c1ccc(C#CCn2cc(-c3nccn3C(C)C)nn2)c(C(F)(F)F)c1,HNSYVKZMMMXEBO-UHFFFAOYSA-N
rxn:3:60582:38333:135571,C=CC[C@H](C(=O)NC(c1ccc(C)cc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,WACUGUSFBRNLNT-WTQRLHSKSA-N
rxn:3:41420:3396:142033,CONC(=O)c1ccc(C=CCn2cc(-c3nccn3C(C)C)nn2)c(C(F)(F)F)c1,GIHKZBOGMXCRDC-UHFFFAOYSA-N
rxn:3:60582:38333:84451,C=CC[C@H](C(=O)N[C@@H](CC)c1cccc(C)c1)n1cc(-c2cccc(F)c2)nn1,JBBYFXKPNJGQGK-RBBKRZOGSA-N
rxn:2:166975:149951,COc1ccc(-c2cc(NC3CCc4ccc(-c5ccc(=O)[nH]n5)cc43)[nH]n2)c2ccccc12,JKNDJGYKYDMUJZ-UHFFFAOYSA-N
rxn:2:68063:172011,CCCOc1ccccc1-c1ccc(C)cc1C(C)Nc1n[nH]c(=O)n1CC,GBRSPDGTCHIXRM-UHFFFAOYSA-N
rxn:2:153842:123626,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccc3c(c2)CCC3)cc1,LXFOMIDSYHITMW-UHFFFAOYSA-N
rxn:2:153842:88169,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3c(c2)CCO3)C(C)C)cc1,DBEBFLJSRXTLDZ-UHFFFAOYSA-N
rxn:2:147486:172095,CCC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)c1ccc(-c2ccc3c(cnn3C)c2C)cc1,ZOUCSVAISCRARU-UHFFFAOYSA-N
rxn:2:138879:171581,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc(C(C)(C)C)c1,FNQMCATVSDGADD-UHFFFAOYSA-N
rxn:2:81212:112249,CCc1cc(CC)c(C(CC)Nc2nnn[n-]2)c(CC)c1,ONAIZNLHIBAFGC-UHFFFAOYSA-N
rxn:2:138879:159359,Cc1cc(C)cc(-n2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(=O)cc2C)c1,FEWHBGKYNQQATH-UHFFFAOYSA-N
rxn:2:146530:158909,Cc1cc2cccc(C(C)Nc3cc(=O)[nH]c(Cc4ccccc4)n3)c2cn1,QMQJWDWKLBGGFC-UHFFFAOYSA-N
rxn:2:138879:160109,COc1cccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)c1,NFEJQKXRRWOADW-UHFFFAOYSA-N
rxn:2:138879:125129,COc1cc(C)c(C)cc1C(Nc1n[nH]c(=O)n2nc(C)nc12)C1CC1,UVFNYFUDBRSSCU-UHFFFAOYSA-N
rxn:2:96707:149951,CCc1cc(-c2cc(NC3CCc4ccc(-c5ccc(=O)[nH]n5)cc43)[nH]n2)ccc1OC,RSSCOVTYRCHSHU-UHFFFAOYSA-N
rxn:2:138879:151609,CCn1cnc2cc(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3OC)ccc21,VEDREKHYBBDONU-UHFFFAOYSA-N
rxn:2:153842:156697,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3ccccc3c2)C2CC2)cc1,BRERHJBHNYAROV-UHFFFAOYSA-N
rxn:2:68063:145060,CCn1c(NC(C)c2cc(C)cc3c(C)cc(C)nc23)n[nH]c1=O,NBANBIDOFSHYNY-UHFFFAOYSA-N
rxn:2:138879:164715,Cc1nc2c(NC(c3cccc4c3nnn4C3CC3)C(C)C)n[nH]c(=O)n2n1,WAQLGRQFMJUXIH-UHFFFAOYSA-N
rxn:2:153842:111574,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCc3cc4c(cc32)CCC4)cc1,OPAZIQHHQFSUIP-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:2:138879:72165,CCC1Cc2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2O1,YPDHUWWAQSTALW-UHFFFAOYSA-N
rxn:2:138879:169938,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc(C(C)C)c1,YPIROWOHYHVVIE-UHFFFAOYSA-N
rxn:2:153842:135690,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3ccncc3)C2)cc1,GIVMYGVCOIESAU-UHFFFAOYSA-N
rxn:2:138879:153427,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1c[nH]c2ncccc12,QSSFJTMRJGFWBJ-UHFFFAOYSA-N
rxn:2:153842:81117,Cc1cc(=O)[nH]nc1-c1ccc(NC2CC(C)(C)CCC2(C)C)cc1,HTFSPIGSVYHWCF-UHFFFAOYSA-N
rxn:2:153842:96937,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc2c(c1)CCCO2,DNDHWQYCYMSZLP-UHFFFAOYSA-N
rxn:2:68063:125129,CCn1c(NC(c2cc(C)c(C)cc2OC)C2CC2)n[nH]c1=O,PBQFCHWRKQRFTK-UHFFFAOYSA-N
rxn:2:138879:171892,Cc1nc2c(NC(C)c3ccc(C)c(-c4cc(C)c5ncccc5c4)c3)n[nH]c(=O)n2n1,HJZLLZJBMOYVTG-UHFFFAOYSA-N
rxn:2:153842:83526,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2(C)CC2)cc1,KMCKOVNNLXQPGJ-UHFFFAOYSA-N
rxn:2:147486:159766,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc3[nH]ncc3c2C)cc1,IMRSNPFJNSGSFI-UHFFFAOYSA-N
rxn:2:147486:163143,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc2c3ccccc3n(C)c2c1,YTVHMYJXPBBHAQ-UHFFFAOYSA-N
rxn:2:153842:130899,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(C34CC(C3)C4)C2)cc1,QFUXUCUSTFIBJQ-UHFFFAOYSA-N
rxn:2:138879:96937,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(c1)CCCO2,WWAPHXHBUHXVHL-UHFFFAOYSA-N
rxn:2:138879:166112,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)c2[nH]c(=O)ccc2c1,KQVMIAKGUKEHNA-UHFFFAOYSA-N
rxn:2:138879:105406,CCOc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1CN1CCCCC1,AVKJUGWBIJNVJQ-UHFFFAOYSA-N
rxn:2:125845:159172,COc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc2C)cc1OC,HMTHXBVJGRBIBV-UHFFFAOYSA-N
rxn:2:147486:145720,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc2)cc1OC,PMDXMPJJRRJLQW-UHFFFAOYSA-N
rxn:2:92749:112249,CCc1cc(CC)c(C(CC)Nc2nnn[nH]2)c(CC)c1,LBZBUNOEIDLYCI-UHFFFAOYSA-N
rxn:2:147486:157364,COc1ccc(-c2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)[nH]2)c(C)c1C,QBBOMJKUSIVYLS-UHFFFAOYSA-N
rxn:2:153842:141942,CCc1ccccc1C(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C1CC1,YFIYTHDYCDQJQY-UHFFFAOYSA-N
rxn:5:195464:223456:227447,Cc1cc(-c2ccc(=O)[nH]n2)c(C#N)c(-c2c(F)ccc(C3CC3)c2F)c1,HHDBMSDRRJURGK-UHFFFAOYSA-N
rxn:5:180876:223456:227309,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C(C)CC)c1,XBRLQHOZFRQICI-UHFFFAOYSA-N
rxn:5:194934:227948:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cnc1C,QOSUSYAKDACNGZ-UHFFFAOYSA-N
rxn:5:199091:228833:226854,COc1ccc(F)c(-c2ccnc3cc(-c4c(F)ccc(C)c4F)c(C)cc23)c1[N+](=O)[O-],KRFPHEUKPMFEGU-UHFFFAOYSA-N
rxn:5:183061:226973:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc3c(c2)C(C)(C)CO3)C1=O,HSVYMAGJMSFTOE-UHFFFAOYSA-N
rxn:5:198636:227988:223456,O=c1ccc(-c2cc3cccc(-c4cccc(C5CC5)c4F)c3cn2)n[nH]1,KLWWKDDEULQURS-UHFFFAOYSA-N
rxn:5:197413:226854:228234,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1c(C2CC2)ccnc1F,XIARGAGXJHDZOF-UHFFFAOYSA-N
rxn:5:188957:225816:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)ccc1C(F)(F)F,JDDMGNZSJJKULX-UHFFFAOYSA-N
rxn:5:181957:223343:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(c2)NC(=O)C3)cc1,VJWIYZLIPBPQKJ-UHFFFAOYSA-N
rxn:5:198636:228330:223456,CCOc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cnc1F,RBRRBKMELOCPNJ-UHFFFAOYSA-N
rxn:5:198666:223456:226349,CC(C)(C)Oc1cc(F)cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,FQRDQMPIWKYUJI-UHFFFAOYSA-N
rxn:5:181957:229110:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccnc(F)c2C)cc1,ZUZQXYIWTKHDJM-UHFFFAOYSA-N
rxn:5:194934:226434:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cccc2)c1,SDCPNHQYAJNADL-UHFFFAOYSA-N
rxn:5:194936:223456:227117,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cc(C)c1F,FZSUCIARUOMVMQ-UHFFFAOYSA-N
rxn:5:189502:223456:226134,Cc1c(-c2cc(-c3ccc(C(=O)ON)cc3)cc(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,WIXKGHAAGSUNJN-UHFFFAOYSA-N
rxn:5:198636:225816:223456,O=c1ccc(-c2cc3cccc(-c4cc(C5CC5)ccc4C(F)(F)F)c3cn2)n[nH]1,YOZBLWMZDKWYDA-UHFFFAOYSA-N
rxn:5:194934:228007:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1C1CC1,BNCXMKAWNZEPTM-UHFFFAOYSA-N
rxn:5:194934:227356:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c(F)cc1OCC,POZSSHRNSMALTG-UHFFFAOYSA-N
rxn:5:181961:229098:223456,Cc1cc(F)ncc1-c1ccc(-c2ccc(C)c(-c3ccc(=O)[nH]n3)c2)cc1,WQVNCPBGHWFDNI-UHFFFAOYSA-N
rxn:5:182653:229332:223312,c1cc(-c2ccc(C3CNC3)cc2)c2occ(-c3ccoc3)c2c1,LCAWGSBDSWTLPN-UHFFFAOYSA-N
rxn:5:194934:227447:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(C2CC2)c1F,PRXUKPJSEQDTLP-UHFFFAOYSA-N
rxn:5:188957:227328:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(OC(C)C)c1,SMIUWICXOLFIDU-UHFFFAOYSA-N
rxn:5:197566:223456:226134,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C#N)cc(C2CC2)c1C,KYRWQWABVCWRMQ-UHFFFAOYSA-N
rxn:5:181411:226346:223456,Cc1cc(OC(C)C)c(F)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)c1,FFIDNMQJUJQACX-UHFFFAOYSA-N
rxn:5:181280:225851:223456,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2ccnc2C)c1,ZKLURJKTIIBULE-UHFFFAOYSA-N
rxn:5:194934:226136:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)c(C)cc1C#N,DHJJOFLUCBVECC-UHFFFAOYSA-N
rxn:5:194936:223456:228541,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)COC2,MYGWJAVJRAUJKW-UHFFFAOYSA-N
rxn:5:180880:227997:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3CC3)ccc2F)c1,SENNHDNFBGFQFP-UHFFFAOYSA-N
rxn:5:194934:223321:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(C)c2[nH]ncc12,MBXBAVBXXGRJKU-UHFFFAOYSA-N
rxn:5:194934:225816:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1C(F)(F)F,HJVORZPERPPBQO-UHFFFAOYSA-N
rxn:5:176758:226134:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C#N)cc(C3CC3)c2C)c1,OVJURGXHHXJBMX-UHFFFAOYSA-N
rxn:5:180876:223456:227831,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(CC)c(C)c1,CJHHTUNDEQDIII-UHFFFAOYSA-N
rxn:5:198636:225941:223456,O=c1ccc(-c2cc3cccc(-c4cnc(C5CC5)c(C(F)(F)F)c4)c3cn2)n[nH]1,IKBOSZGPWLQUFL-UHFFFAOYSA-N
rxn:5:194950:225821:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)c(C(F)(F)F)c1,GDEVELXLOGVZKE-UHFFFAOYSA-N
rxn:5:178711:223456:228131,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(CC#N)c1,BYBMXHOTGKGSJD-UHFFFAOYSA-N
rxn:5:197566:223456:228018,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(F)cc(C2CC2)c1,KJKIUXVJYRKYMY-UHFFFAOYSA-N
rxn:5:188409:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#CCON)c1F,PCSMAQSXRMUJEJ-UHFFFAOYSA-N
rxn:5:180876:223456:227973,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OC)c(C)c1,GSBRKPKAKSVKIV-UHFFFAOYSA-N
rxn:5:194934:227355:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OCC)ccc(C)c1F,FIBXKAUJOJPZJY-UHFFFAOYSA-N
rxn:3:60580:38333:68867,C=CC[C@@H](C(=O)NC1(C)CCC(C)C1)n1cc(-c2cccc(F)c2)nn1,OLTSRKQBTPQGNT-JMARDNNUSA-N
rxn:3:49156:507:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(F)c2C(F)(F)F)nn1,XJZWGLNMDPYYHJ-UHFFFAOYSA-N
rxn:3:43541:17875:142033,CONC(=O)c1ccc(C#CCn2cc(-c3nccn3CC3CC3)nn2)c(C(F)(F)F)c1,WJHYMJSKKXPBAD-UHFFFAOYSA-N
rxn:3:56474:2659:88237,CC(C)(F)C(C)(C)c1cn(CC2CC2c2cc(F)c(C(=O)NOC3CC3)c(F)c2)nn1,QLAKWLLMHRRWGK-UHFFFAOYSA-N
rxn:3:60582:38333:133501,C=CC[C@H](C(=O)N[C@H](CC)c1ccc(C)cc1)n1cc(-c2cccc(F)c2)nn1,SVANGEINLAXGJL-IFMALSPDSA-N
rxn:3:60580:38372:75639,C=CC[C@@H](C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2ccccc2F)nn1,MJYGZMAUIDXGLB-NQCNTLBGSA-N
rxn:3:46256:39055:88237,Cc1cc(C(=O)NOC2CC2)ccc1C=CCCn1cc(-c2cnc3ccccn23)nn1,LGFFKHPEQNHLJG-UHFFFAOYSA-N
rxn:3:60580:28655:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,HPCWJFBKKURAAW-SJCJKPOMSA-N
rxn:3:60582:38261:122862,C=CC[C@H](C(=O)N[C@H](c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,MPVFSGLDDULPOM-PKTZIBPZSA-N
rxn:3:60580:38261:135571,C=CC[C@@H](C(=O)NC(c1ccc(C)cc1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,BJNANRGWXMNVDW-NQCNTLBGSA-N
rxn:3:49517:14351:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)C1C(c2ccccc2-n2cc(C34CC(C#N)(C3)C4)nn2)C1(F)F,CJGQAJAFQGEZKH-UHFFFAOYSA-N
rxn:3:49156:4287:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2cc(F)cc(F)c2F)nn1,JKTULQPHLGHDLX-UHFFFAOYSA-N
rxn:3:41420:17875:142033,CONC(=O)c1ccc(C=CCn2cc(-c3nccn3CC3CC3)nn2)c(C(F)(F)F)c1,IGXYWNZNMFEXDX-UHFFFAOYSA-N
rxn:3:60580:38333:130386,C=CC[C@@H](C(=O)NC(CC)c1cccc(C)c1)n1cc(-c2cccc(F)c2)nn1,JBBYFXKPNJGQGK-IAXKEJLGSA-N
rxn:3:60582:38261:135571,C=CC[C@H](C(=O)NC(c1ccc(C)cc1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,BJNANRGWXMNVDW-WTQRLHSKSA-N
rxn:3:49156:38333:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2cccc(F)c2)nn1,PVMWOIWRFSKNIN-UHFFFAOYSA-N
rxn:3:43543:12092:113646,CCONC(=O)c1cc(C#CCn2cc(CC(C)C)nn2)cc(C(F)(F)F)c1,BHQUUPDKVDPWLF-UHFFFAOYSA-N
rxn:3:60580:38261:77097,C=CC[C@@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,SVBSKBUTVMLTOZ-PMACEKPBSA-N
rxn:3:60580:881:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,IIRFKNWSSSWBSF-KSSFIOAISA-N
rxn:3:60580:38333:98273,C=CC[C@@H](C(=O)NC1CCC1(C)C1CC1)n1cc(-c2cccc(F)c2)nn1,QDTDMJPWDGKOHY-JSOIOWGOSA-N
rxn:3:51422:17875:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4nccn4CC4CC4)nn3)C2(F)F)c(C(F)(F)F)c1,AXXCAANDOJPBFY-UHFFFAOYSA-N
rxn:3:59820:2758:140697,CC(C)CC[C@H](NC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1)c1ccoc1,OERPMZGUXWTZHN-IBGZPJMESA-N
rxn:3:41420:23797:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)n3cccn3)nn2)c(C(F)(F)F)c1,FWPCMEGHHUDQKL-UHFFFAOYSA-N
rxn:3:60582:38333:89949,C=CC[C@H](C(=O)N[C@H](c1ccc2c(c1)CCO2)C1CC1)n1cc(-c2cccc(F)c2)nn1,YNUJTIAXZWPNFQ-VWNXMTODSA-N
rxn:3:43541:31732:142033,CONC(=O)c1ccc(C#CCn2cc(C3(C#N)CCCCC3)nn2)c(C(F)(F)F)c1,LYZCLRLAURAURN-UHFFFAOYSA-N
rxn:3:41420:2184:88237,CC(c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1)n1cccn1,LKKFJYKIIUGAEA-UHFFFAOYSA-N
rxn:3:60580:38261:122862,C=CC[C@@H](C(=O)N[C@H](c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,MPVFSGLDDULPOM-GOTSBHOMSA-N
rxn:3:60580:1154:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(C)c2F)nn1,WKLUQAMEPVDMBB-XPQZIERPSA-N
rxn:3:60580:9305:118286,C=CC[C@@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2cc(F)ccc2F)nn1,UCNALKOSUFTCCP-SFHVURJKSA-N
rxn:3:59820:17608:142033,CONC(=O)c1cc(-n2cc(-c3cc(C4CC4)n(CCC(C)(C)C)n3)nn2)cc(C(F)(F)F)c1,WWUASUSCAPNQGN-UHFFFAOYSA-N
rxn:3:60580:38333:69105,C=CC[C@@H](C(=O)NCC1(CC2CC2)CC1)n1cc(-c2cccc(F)c2)nn1,BCCGYKXYZZKLPI-IBGZPJMESA-N
rxn:3:60580:38261:80286,C=CC[C@@H](C(=O)N[C@@H](c1ccc(C)cc1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,BJNANRGWXMNVDW-GOTSBHOMSA-N
rxn:3:60582:38372:75639,C=CC[C@H](C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2ccccc2F)nn1,MJYGZMAUIDXGLB-WTQRLHSKSA-N
rxn:3:49156:38590:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,MGSFZXJFXFQWPJ-UHFFFAOYSA-N
rxn:3:49156:2890:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(F)c2C)nn1,HCSKZFZWWLNXHG-UHFFFAOYSA-N
rxn:4:218220:226262,CCCCOc1cccc(-c2cc3[nH]n[n+]([O-])c3cc2F)c1Cl,FUMCOZJTSDOOHE-UHFFFAOYSA-N
rxn:4:194989:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2c(F)cc(C#N)cc2Cl)c1F,HJXDVWDUNKWQJD-UHFFFAOYSA-N
rxn:4:220564:227310,CCC(C)c1ncc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,PXPKDMKABWOABW-UHFFFAOYSA-N
rxn:4:179420:228238,CC(C)c1ncc(-c2ccc(F)c(C(=O)C3CC3)c2)cc1Cl,SEMSFUUFGTYQGX-UHFFFAOYSA-N
rxn:4:218132:224493,CC(C)(C)[Si](C)(C)OCc1ccc(-c2c(Cl)ccc3nn[nH]c23)cc1,AOWGLEITFDNRNR-UHFFFAOYSA-N
rxn:4:202849:226600,CCOc1c(F)c(C)cc(-c2cc(C(=O)OC)[nH]c2C#N)c1F,HLKXGZGRQMVDJU-UHFFFAOYSA-N
rxn:4:188371:227112,COc1c(CC#N)ccc(-c2cc(Cl)c(C3CC3)cc2C)c1Cl,POCVBBHKJUPXKX-UHFFFAOYSA-N
rxn:4:195166:226259,CCCCOc1ccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])cc1Cl,RMKYAAMJGHPKBO-UHFFFAOYSA-N
rxn:4:179328:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c(Cl)c(C(=O)C(F)(F)F)c1F,ULPOXQABYDRNJJ-UHFFFAOYSA-N
rxn:4:178314:223366,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)c3cn[nH]c3c2)ccc1Cl,UFQVCBJDUXCYTM-UHFFFAOYSA-N
rxn:4:208691:224302,CC(C)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)[nH]n1,JHVJTMGBYMHBPI-UHFFFAOYSA-N
rxn:4:196226:224302,Cc1cc(C2CC2)ncc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,DZJWEVZARYTXKD-UHFFFAOYSA-N
rxn:4:203013:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(C#N)n(CC3CC3)c2)c1F,HTNFRAXOISVNNT-UHFFFAOYSA-N
rxn:4:220837:226511,N#Cc1ncnc2[nH]cc(-c3cc(Cl)cnc3OCC3CC3)c12,SZTZXYLJABNRRW-UHFFFAOYSA-N
rxn:4:209293:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(C3CCCC3)c(F)n2)c1F,ZGRVRVJCRYSJNQ-UHFFFAOYSA-N
rxn:4:205303:224652,CCCc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)nn1,ZZXFLEVVZYFJOD-UHFFFAOYSA-N
rxn:4:176485:227720,COC(=O)C(=O)c1ccc(-c2ccc(OC(F)F)cc2Cl)c(F)c1,GSBDFOJHFXDTPQ-UHFFFAOYSA-N
rxn:4:218132:223957,CC(C)(C)[Si](C)(C)OCc1c(F)cc(-c2c(Cl)ccc3nn[nH]c23)cc1F,MBJJMVFMHGHQAE-UHFFFAOYSA-N
rxn:4:210375:227118,CC(=O)c1c[nH]c2c(-c3cc(Cl)cc(C4CC4)c3C)cnc(Cl)c12,CUEIBIDSIPYTOG-UHFFFAOYSA-N
rxn:4:181223:224302,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c(Cl)cc1F,IJPQRFSMLSVTJF-UHFFFAOYSA-N
rxn:4:217357:228957,O=[N+]([O-])c1cc(-c2cc(F)cc(Cl)c2F)cc2[nH]nc(Cl)c12,XYONNRVFYGQGDB-UHFFFAOYSA-N
rxn:4:195528:224652,CCc1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1Cl,CCSSMUXGANCTLM-UHFFFAOYSA-N
rxn:4:195460:226043,COc1c(F)cc(Cl)c(-c2cc(C)c(C#N)c(Cl)c2)c1[N+](=O)[O-],BFTRELQOZQUZDC-UHFFFAOYSA-N
rxn:4:195160:223919,CN(C(=O)c1ccc(-c2cc(F)cc([N+](=O)[O-])c2Cl)cc1Cl)C1CCCCC1,VGSUZUGNZZILHM-UHFFFAOYSA-N
rxn:4:219798:228427,COc1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c(F)c1Cl,KLPMDJACZIUCOL-UHFFFAOYSA-N
rxn:4:181204:224652,CC(=O)c1cc(Cl)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1,MXZRLFBXWCWCSW-UHFFFAOYSA-N
rxn:4:212133:226493,COCCOc1ccc(-c2cc(F)c3cnn(C)c3c2)c(Cl)c1,RBSAXTBWSMOVDN-UHFFFAOYSA-N
rxn:4:216566:224652,CC(C)n1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)nn1,GDMQCHDXKRRNJF-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:4:211503:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc(Cl)c3cn[nH]c3c2)c1Cl,HJLAAHSIOVLXDB-UHFFFAOYSA-N
rxn:4:178314:228771,CCc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1Cl,ZEQKXBOPNNTAJN-UHFFFAOYSA-N
rxn:4:208748:224652,CC(C)c1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)nn1,WBONPEOIPSPDPS-UHFFFAOYSA-N
rxn:4:181224:224302,CC(=O)c1cc(Cl)c(F)cc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,MBWAHSRGYQEZFL-UHFFFAOYSA-N
rxn:4:205303:224302,CCCc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nn1,FPWQWHBCOWRVOW-UHFFFAOYSA-N
rxn:4:210262:226043,COc1c(F)cc(Cl)c(-c2cccc3c(Cl)c([N+](=O)[O-])cnc23)c1[N+](=O)[O-],MRBVCXULRWPZHJ-UHFFFAOYSA-N
rxn:4:178778:223385,O=C(c1c(-c2cc(C=NO)ccc2Cl)ccc(Cl)c1F)C(F)(F)F,OXHXWUOURWHKEV-UHFFFAOYSA-N
rxn:4:193062:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(C3(C#N)CCCC3)c2F)ccc1Cl,ANODHOUSOFFKHF-UHFFFAOYSA-N
rxn:4:211503:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(Cl)c3cn[nH]c3c2)c(F)c1Cl,ZEHPUYFULDEUIA-UHFFFAOYSA-N
rxn:4:191769:227696,COC(=O)c1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c(F)n1,FFKPPTJIQISPSR-UHFFFAOYSA-N
rxn:4:218184:224303,CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(F)c(F)cc3nn[nH]c23)c(F)c1F,IDOLREULVNCSTR-UHFFFAOYSA-N
rxn:4:178324:223366,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)c3cn[nH]c3c2)c1F,LHXOBCPUFRFIHG-UHFFFAOYSA-N
rxn:2:157668:79734,CCn1cc(-c2ccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(C)c(C)c3)cc2)cn1,GTSLJIRVJYMVNQ-UHFFFAOYSA-N
rxn:2:153842:139149,Cc1cc2c(cc1C)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)CO2,XREVBPFTVBTVIS-UHFFFAOYSA-N
rxn:2:68063:165658,CCn1c(NC(C)c2ccc(-c3cccc4c(=O)cc(C)[nH]c34)cn2)n[nH]c1=O,ZBHVMONCWXQHON-UHFFFAOYSA-N
rxn:2:68063:172681,CCn1c(NC(C)c2cc(C)ccc2-c2cccc3ccoc23)n[nH]c1=O,WHEMDRZMAVNXEA-UHFFFAOYSA-N
rxn:2:138879:172240,Cc1nc2c(NC(C)c3ccc(C)c(-c4cnc5c(C)cccc5c4)c3)n[nH]c(=O)n2n1,KUPVZZREKUZFHF-UHFFFAOYSA-N
rxn:2:143189:169258,Cc1ccc(C(C)Nc2nc3c(ncn3N=O)c(=O)[nH]2)cc1-c1cccc2c1CCC2,BLHUSFSZCRCCLE-UHFFFAOYSA-N
rxn:2:138879:160281,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2c(cn1)ncn2C,BCZAYVFZNMXBCQ-UHFFFAOYSA-N
rxn:2:138879:170844,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc5cn(C)nc5c4)cc3C)n[nH]c(=O)n2n1,YDXILGMOMAUKPN-UHFFFAOYSA-N
rxn:2:138879:169818,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc(OC5CC5)cc4)cc3C)n[nH]c(=O)n2n1,SOYCSDDUENHOKE-UHFFFAOYSA-N
rxn:2:138879:129379,CCCOc1cccc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c1,MTZAWFMUFITPLZ-UHFFFAOYSA-N
rxn:2:136355:73581,O=c1ccc(-c2cccc(NC(c3cccc(C4CC4)c3)C3CC3)c2)n[nH]1,ZLYFTQLNBJMXLP-UHFFFAOYSA-N
rxn:2:138879:161177,CCOc1ccc(-n2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(=O)cc2C)cc1,UHTTUMCVZAJVFU-UHFFFAOYSA-N
rxn:2:153842:80676,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2(F)F)cc1,SUOUQSZFYBUCMQ-UHFFFAOYSA-N
rxn:2:138879:145015,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc(C)c(C)cn1,LMWIBUNVQMXQCR-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:2:138879:151700,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2n1CCCC2,DQVJWEDBMCSVIZ-UHFFFAOYSA-N
rxn:2:153842:84288,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC3(CCC[C@H](F)C3)C2)cc1,YBGLXVUYZRGHEV-QXAHSBQVSA-N
rxn:2:138879:173029,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(C(C)C)cc1,OVQMXFSDOJADFH-UHFFFAOYSA-N
rxn:2:73951:173169,COc1cc(-c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2C)ccc1C,CYPMENGZPJVERE-UHFFFAOYSA-N
rxn:2:125845:170201,COc1ccc(-c2cccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2C)cc1C,VLPRPEXYBQEAIJ-UHFFFAOYSA-N
rxn:2:138879:151922,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc(OC2CC2)n1,ITOPZNZRTIYMKK-UHFFFAOYSA-N
rxn:2:138879:150000,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5c(c4)CC5)c3)n[nH]c(=O)n2n1,QBWVXWZXOCGUFA-UHFFFAOYSA-N
rxn:2:147486:156736,COc1nn(C)c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cc12,KJGPYWUPLSTEEB-UHFFFAOYSA-N
rxn:2:153842:76406,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2nccn2C2CC2)C(C)C)cc1,VYMCUJLJMVTJEQ-UHFFFAOYSA-N
rxn:2:153842:134635,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc2c(c1)CCC2,LQDIMRZJUGVMPJ-UHFFFAOYSA-N
rxn:2:68063:169277,CCn1c(NC(C)c2cc(C)ccc2-c2ccc(OC)c(C)c2)n[nH]c1=O,RWRZWPUJXQRNSU-UHFFFAOYSA-N
rxn:2:77440:112249,CCc1cc(CC)c(C(CC)Nc2cnon2)c(CC)c1,UWAIKQFTXJKZDN-UHFFFAOYSA-N
rxn:2:138879:138533,COc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2(C)CC2)c(C)c1,SKPUVJWHLYMZBR-UHFFFAOYSA-N
rxn:2:138879:121557,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OCC1CCCCC1,RAAFASFXDUQVHS-UHFFFAOYSA-N
rxn:2:138879:110740,CCC1CN(CC)c2cc(C(CC)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2O1,YOJRUQQMAYNCLH-UHFFFAOYSA-N
rxn:2:139209:112249,CCc1cc(CC)c(C(CC)Nc2n[nH]c(=O)[nH]2)c(CC)c1,HFAZRJVJVYFBPG-UHFFFAOYSA-N
rxn:2:138879:160866,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc(=O)n2ccccc2n1,UGSZQTIEQOAFPZ-UHFFFAOYSA-N
rxn:2:68063:159146,CCn1c(NC(C)c2cccc3c(C)cc(C)nc23)n[nH]c1=O,NNMZXHDSSPJJMX-UHFFFAOYSA-N
rxn:2:138879:85371,Cc1nc2c(NC(c3ccc4c(n3)CCCC4)C3CC3)n[nH]c(=O)n2n1,QDZNDZIZCGQGRT-UHFFFAOYSA-N
rxn:2:138879:151643,Cc1nc2c(NC(C)c3ccc(-c4ccc(=O)n(C(C)C)c4)cc3C)n[nH]c(=O)n2n1,JZYVMCMCTDCURD-UHFFFAOYSA-N
rxn:2:68063:172754,CCn1c(NC(C)c2cc(C)ccc2-c2ccc3ccccc3c2)n[nH]c1=O,PXZMYAHLIIIHIO-UHFFFAOYSA-N
rxn:2:91526:112249,CCCCn1nnnc1NC(CC)c1c(CC)cc(CC)cc1CC,ILHIVSJQBKYGGK-UHFFFAOYSA-N
rxn:2:138879:165141,CCOc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)nc1,MWCVPMZDGZHWHR-UHFFFAOYSA-N
rxn:2:153842:98834,COc1cc2c(cc1C)CCC2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,OLTZAIXJLHBHKB-UHFFFAOYSA-N
rxn:3:51422:17877:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4nccn4CCC(C)C)nn3)C2(F)F)c(C(F)(F)F)c1,GXPLUTVDVZWDLR-UHFFFAOYSA-N
rxn:3:60580:38333:140516,C=CC[C@@H](C(=O)NC(c1cccc(OC)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,QJVAZHMLQRFJSG-NQCNTLBGSA-N
rxn:3:60582:881:132521,C=CC[C@H](C(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C)n1cc(-c2cc(C)cc(F)c2)nn1,XKZXNGSWBQAOJF-JQAJVKEVSA-N
rxn:3:59820:21278:113646,CCONC(=O)c1cc(-n2cc(C(C)(C)C)nn2)cc(C(F)(F)F)c1,IWUWAPDRWGONNL-UHFFFAOYSA-N
rxn:3:60580:38372:122862,C=CC[C@@H](C(=O)N[C@H](c1cccc(C)c1)C1CC1)n1cc(-c2ccccc2F)nn1,MJYGZMAUIDXGLB-GOTSBHOMSA-N
rxn:3:59820:2092:85599,CC(c1cn(-c2cc(C(=O)NC3(C(C)C)CCC(F)CC3)cc(C(F)(F)F)c2)nn1)C1CC1,AAKNCKPOMMPWOG-UHFFFAOYSA-N
rxn:3:60582:9305:118286,C=CC[C@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2cc(F)ccc2F)nn1,UCNALKOSUFTCCP-GOSISDBHSA-N
rxn:3:56855:17875:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nccn3CC3CC3)nn2)c(C(F)(F)F)c1,IFFUNQPUXXZBOA-UHFFFAOYSA-N
rxn:3:60582:38333:73941,C=CC[C@H](C(=O)NC1(COC)CC1(C)C)n1cc(-c2cccc(F)c2)nn1,HTDNIAFETMLHIT-DIAVIDTQSA-N
rxn:3:60582:38333:126737,C=CC[C@H](C(=O)N[C@@H](c1ccc2c(c1)CCO2)C1CC1)n1cc(-c2cccc(F)c2)nn1,YNUJTIAXZWPNFQ-ISKFKSNPSA-N
rxn:3:59820:682:113646,CCONC(=O)c1cc(-n2cc(C[n+]3ccn4c(C)ccc4c3CC)nn2)cc(C(F)(F)F)c1,VCXFSKRQTLVHQL-UHFFFAOYSA-O
rxn:3:60582:38333:130386,C=CC[C@H](C(=O)NC(CC)c1cccc(C)c1)n1cc(-c2cccc(F)c2)nn1,JBBYFXKPNJGQGK-LWMIZPGFSA-N
rxn:3:41420:1056:88237,Cc1ccnn1Cc1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,FBDCEUIYYRAALM-UHFFFAOYSA-N
rxn:3:56855:18545:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nn(CCC#N)cc3C(C)C)nn2)c(C(F)(F)F)c1,SVXUMMYMOCLZGY-UHFFFAOYSA-N
rxn:3:56474:1179:77134,Cn1cccc1-c1cn(CC2CC2c2cc(F)c(C(=O)N[C@H]3CC4CC[C@]3(C)C4(C)C)c(F)c2)nn1,FQUDYEXQVTXUMQ-HSDGKHGKSA-N
rxn:3:49156:38261:75639,COCC(C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,AJWKDHSMVCMRHO-UHFFFAOYSA-N
rxn:3:43541:17876:88237,O=C(NOC1CC1)c1ccc(C#CCn2cc(-c3nccn3C3CCCC3)nn2)c(C(F)(F)F)c1,CLKUTNRRQMJLHX-UHFFFAOYSA-N
rxn:3:49517:14351:70340,CC(C)C1(NC(=O)C2C(c3ccccc3-n3cc(C45CC(C#N)(C4)C5)nn3)C2(F)F)CC2CCC1(C)C2(C)C,FCHYKVSQVNNQAZ-UHFFFAOYSA-N
rxn:3:49156:28656:99519,COCC(C(=O)NC(C)C1CC12CC2)n1cc(-c2cc(F)ccc2C(F)F)nn1,CKWDOZYRPWEGFR-UHFFFAOYSA-N
rxn:3:60580:38333:126737,C=CC[C@@H](C(=O)N[C@@H](c1ccc2c(c1)CCO2)C1CC1)n1cc(-c2cccc(F)c2)nn1,YNUJTIAXZWPNFQ-LADGPHEKSA-N
rxn:3:41420:2092:113646,CCONC(=O)c1ccc(C=CCn2cc(C(C)C3CC3)nn2)c(C(F)(F)F)c1,WDSBWMVCTHIWRT-UHFFFAOYSA-N
rxn:3:43541:17876:142033,CONC(=O)c1ccc(C#CCn2cc(-c3nccn3C3CCCC3)nn2)c(C(F)(F)F)c1,RLYUARDSYDWKFA-UHFFFAOYSA-N
rxn:3:43541:2091:142033,CONC(=O)c1ccc(C#CCn2cc(-c3cn(C)cn3)nn2)c(C(F)(F)F)c1,ABAHDCCYNVEORY-UHFFFAOYSA-N
rxn:3:41420:23797:88237,CC(C)(c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1)n1cccn1,ZYUDYOPPSJTDSW-UHFFFAOYSA-N
rxn:3:60582:4287:75760,C=CC[C@H](C(=O)NC(COC)C12CC(C1)C2)n1cc(-c2cc(F)cc(F)c2F)nn1,QPJHOFJUVLMPAK-OKDOMLBASA-N
rxn:3:60582:38333:86345,C=CC[C@H](C(=O)NC(CC)c1ccc(C)cc1)n1cc(-c2cccc(F)c2)nn1,SVANGEINLAXGJL-LWMIZPGFSA-N
rxn:3:60582:3254:85297,C=CC[C@H](C(=O)NC1C2CC2C2CC21)n1cc(-c2ccc(C)c3ccccc23)nn1,OLEKWCASEKAIPZ-HLBYJKLHSA-N
rxn:3:60580:38894:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(C)ccc2F)nn1,ZEBWGEALGODLPY-KSSFIOAISA-N
rxn:3:59820:12191:72357,CC(C)CC[C@@H](NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1)c1ccoc1,QDGSJOHGMPLGAL-BHDDXSALSA-N
rxn:3:60582:28655:91964,C=CC[C@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,HPCWJFBKKURAAW-SJKOYZFVSA-N
rxn:3:49156:507:99519,COCC(C(=O)NC(C)C1CC12CC2)n1cc(-c2cccc(F)c2C(F)(F)F)nn1,YMGKDGLITXGHEC-UHFFFAOYSA-N
rxn:3:59820:2758:72357,CC(C)CC[C@@H](NC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1)c1ccoc1,OERPMZGUXWTZHN-LJQANCHMSA-N
rxn:3:60582:4287:129658,C=CC[C@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)cc(F)c2F)nn1,BWGKMNCRFPWUCJ-MRXNPFEDSA-N
rxn:3:56164:17875:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nccn3CC3CC3)nn2)c(C)c1,BHHWSAVIABAPST-UHFFFAOYSA-N
rxn:3:60580:2266:118286,C=CC[C@@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2cc(F)c(F)cc2F)nn1,HBFHUHIKPIMZMT-SFHVURJKSA-N
rxn:3:49156:39080:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(F)c3ccccc23)nn1,QASZYZDNCQFLHH-UHFFFAOYSA-N
rxn:3:60582:31593:127249,C=CC[C@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cccc(C(F)F)c2F)nn1,SLEJMELSVXWXEZ-MRXNPFEDSA-N
rxn:3:60580:38333:91990,C=CC[C@@H](C(=O)N[C@H](c1ccccc1)C1CCC1)n1cc(-c2cccc(F)c2)nn1,WMZWEYUZCSLNAM-XZOQPEGZSA-N
rxn:3:60580:881:66236,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,TVBONXFWZDEEED-GOTSBHOMSA-N
rxn:3:60582:38333:79411,C=CC[C@H](C(=O)NC(CC1CC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,UIOOUOYLPDEXLN-ROPPNANJSA-N
rxn:3:41420:23807:142033,CONC(=O)c1ccc(C=CCn2cc(C3(n4cncn4)CCC3)nn2)c(C(F)(F)F)c1,NPHJHFSWIUIPLS-UHFFFAOYSA-N
rxn:3:60580:38333:129998,C=CC[C@@H](C(=O)NC1CCCC1C1CC1)n1cc(-c2cccc(F)c2)nn1,ABRFJVLJRJUONX-QLOJAFMTSA-N
rxn:3:60580:38256:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2ccc(F)c(F)c2)nn1,BXPWCIUREOGECF-GOTSBHOMSA-N
rxn:4:205115:227112,COc1cc(C#N)ncc1-c1cc(Cl)c(C2CC2)cc1C,GQGIZAGGYIUVFR-UHFFFAOYSA-N
rxn:4:176563:227794,CCC(=O)Oc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1Cl,JTOWLGKFXQKGQI-UHFFFAOYSA-N
rxn:4:195608:226775,COC(=O)c1cc(F)c(-c2cc(C)cc([N+](=O)[O-])c2Cl)cc1Cl,PSSNFQXWTRSIQQ-UHFFFAOYSA-N
rxn:4:181226:224302,CC(=O)c1c(Cl)ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1F,CAHBNCNWSSVHHQ-UHFFFAOYSA-N
rxn:4:192199:226892,CC(=Cc1ccc(-c2cc(F)cc(C(F)(F)F)c2Cl)cc1)[N+](=O)[O-],ABZFIEMTVXDJQZ-UHFFFAOYSA-N
rxn:4:219798:228446,COc1cc(F)cc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c1Cl,YFABZCPVGXAXNQ-UHFFFAOYSA-N
rxn:4:195188:223920,CN(C(=O)c1ccc(-c2cc(F)cc([N+](=O)[O-])c2F)c(Cl)c1)C1CCCCC1,MBXBMFLDOWGQGF-UHFFFAOYSA-N
rxn:4:199071:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cc(C)c(Cl)c2cnccc12,RCCOBNDDPXSOIA-UHFFFAOYSA-N
rxn:4:195164:223919,CN(C(=O)c1ccc(-c2cc(F)c([N+](=O)[O-])c(Cl)c2)cc1Cl)C1CCCCC1,VKXLSPWZTOQWPF-UHFFFAOYSA-N
rxn:4:182710:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)c3c(c2)C(=O)CO3)ccc1Cl,KZNRBSAEVBRMNL-UHFFFAOYSA-N
rxn:4:205115:227111,COc1cc(C#N)ncc1-c1c(C)cc(C2CC2)cc1Cl,DVKPOHNTQBSMPF-UHFFFAOYSA-N
rxn:4:191767:227550,CCOc1ccc(-c2ccc(OC)c([N+](=O)[O-])c2Cl)c(F)c1Cl,QOQHURXFTKLIIJ-UHFFFAOYSA-N
rxn:4:195160:224128,CN(C(=O)c1ccc(-c2cc(F)cc([N+](=O)[O-])c2Cl)cc1)C1CCCCC1,VGSYZCHXCHCAFO-UHFFFAOYSA-N
rxn:4:176096:223432,CC(C)(C)[Si](C)(C)OCc1ccc(-c2cccc3nn[nH]c23)c(F)c1,TYYKKMRKHREGKF-UHFFFAOYSA-N
rxn:4:195155:226259,CCCCOc1ccc(-c2cc(F)c(Cl)cc2[N+](=O)[O-])cc1Cl,YIMNQQKMDWWGOS-UHFFFAOYSA-N
rxn:4:208480:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(C3CC3)ncn2)c1F,YISZWCBXYHORRY-UHFFFAOYSA-N
rxn:4:217502:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(C)c2c(C#N)n[nH]c2c1,GYEKOPGJEPWTCX-UHFFFAOYSA-N
rxn:4:212244:224775,Cc1nnc(Cl)c2ccc(-c3cnc(C(F)(F)F)c(C4CCCC4)c3)cc12,HYDYSTRKLAFIIZ-UHFFFAOYSA-N
rxn:4:218184:223919,CN(C(=O)c1ccc(-c2c(F)c(F)cc3nn[nH]c23)cc1Cl)C1CCCCC1,DTSPUSZBKAMNPN-UHFFFAOYSA-N
rxn:4:220837:226311,CCCOc1ccc(C)c(F)c1-c1c[nH]c2ncnc(C#N)c12,VDRCCTHTSXVLTQ-UHFFFAOYSA-N
rxn:4:178767:226043,COc1c(F)cc(Cl)c(-c2ccc(Cl)c(F)c2C(=O)C(F)F)c1[N+](=O)[O-],WERXURZSVNRUFY-UHFFFAOYSA-N
rxn:4:178755:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)cc(C(=O)C(F)(F)F)c2)c1F,WWZJVUJXDYNZTN-UHFFFAOYSA-N
rxn:4:176089:223432,CC(C)(C)[Si](C)(C)OCc1ccc(-c2cccc3nn[nH]c23)c(Cl)c1,GTYFJDXXAAZKDZ-UHFFFAOYSA-N
rxn:4:217357:228279,CCc1cc(F)c(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(F)c1,PDJHNDKBTATYOV-UHFFFAOYSA-N
rxn:4:218439:227229,CCOc1cc(-c2c(C)[nH]c3c(Cl)ncnc23)ccc1C#N,YOSVVICXLPYNCQ-UHFFFAOYSA-N
rxn:4:217356:228773,CCc1cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cnc1Cl,UYAZDUHPFPIOPU-UHFFFAOYSA-N
rxn:4:195701:224652,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cnc1C(F)(F)F,RVCBEOBHYYAIKB-UHFFFAOYSA-N
rxn:4:181209:224652,CC(=O)c1cccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1Cl,UYTNLWAMIMXVTQ-UHFFFAOYSA-N
rxn:4:178324:226336,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c1F,QKSCEAOJYILPMZ-UHFFFAOYSA-N
rxn:4:210375:227112,CC(=O)c1c[nH]c2c(-c3cc(Cl)c(C4CC4)cc3C)cnc(Cl)c12,SVGSRBVAHGNMTG-UHFFFAOYSA-N
rxn:4:218227:227118,Cc1c(-c2ccc3c(Cl)ncnc3n2)cc(Cl)cc1C1CC1,HRHDEBSJRBPHAR-UHFFFAOYSA-N
rxn:4:191809:224652,COc1cc(C(F)(F)F)cnc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,JCYHTBUEONNASC-UHFFFAOYSA-N
rxn:4:176563:226043,CCC(=O)Oc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1Cl,BMNFIKDNLHOMOP-UHFFFAOYSA-N
rxn:4:221576:229042,Cc1cccc(-c2nc([N+](=O)[O-])nn2CC#N)c1F,LZMNRLJXQUUHFR-UHFFFAOYSA-N
rxn:4:188371:227101,COc1c(CC#N)ccc(-c2cc(C)c(C3CC3)cc2Cl)c1Cl,ITRXQNOCQRRJIK-UHFFFAOYSA-N
rxn:4:219798:228390,COc1cc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c(F)cc1Cl,DTAMFVJTOIWVBR-UHFFFAOYSA-N
rxn:4:218111:225311,FC(F)(F)c1cc(-c2cc(Cl)cn3ncnc23)c(Cl)cc1C1CC1,UVDDKZOAYXFANF-UHFFFAOYSA-N
rxn:4:218439:227111,Cc1cc(C2CC2)cc(Cl)c1-c1c(C)[nH]c2c(Cl)ncnc12,JUQPVCMJRUHABQ-UHFFFAOYSA-N
rxn:4:189227:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1,KBEMMMJCOTWUQQ-UHFFFAOYSA-N
rxn:4:211495:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc3[nH]ncc3cc2Cl)c1Cl,TZRHESOUDMFYCL-UHFFFAOYSA-N
rxn:4:208874:228402,COc1c(Cl)ccc(-c2c(C)nc(Cl)c([N+](=O)[O-])c2C)c1F,ZBBZCJXZQGNJCM-UHFFFAOYSA-N
rxn:4:217357:227121,CC(C)(C)c1ccc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(Cl)c1,CWLZNKHZWLRGDO-UHFFFAOYSA-N
rxn:5:180876:223456:227447,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc(C2CC2)c1F,KNDVAMHLCITCDO-UHFFFAOYSA-N
rxn:5:198636:228018:223456,O=c1ccc(-c2cc3cccc(-c4cc(F)cc(C5CC5)c4)c3cn2)n[nH]1,UCERFKAKXDWFRD-UHFFFAOYSA-N
rxn:5:182891:223456:227108,O=c1ccc(-c2cccc3c2CCC3c2cc(C3CCC3)ccc2F)n[nH]1,AFZNDTSZZCGHPR-UHFFFAOYSA-N
rxn:5:198444:227034:227300,N#Cc1cccc(C2CC2)c1-c1coc2nccc(-c3cncc(OC4CCC4)c3)c12,QJPVCYPZOZJQRC-UHFFFAOYSA-N
rxn:5:196333:223456:223458,Cc1n[nH]cc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,BSFKCNFSTOZRCI-UHFFFAOYSA-N
rxn:5:194934:226670:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cccn2)c1,UMKCEIHQPKYLRR-UHFFFAOYSA-N
rxn:5:197413:226854:228130,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1ccc(CC#N)cc1F,NNJOHWNKPSCWBA-UHFFFAOYSA-N
rxn:5:194934:227674:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c(F)c(F)c1OC,SWJWRASRXXHCPC-UHFFFAOYSA-N
rxn:5:194934:226668:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2ccnc2)c1,OUTIASHHGUYFRC-UHFFFAOYSA-N
rxn:5:180876:223456:227283,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C2CC2)c1,DIXRQMOUJSWQNN-UHFFFAOYSA-N
rxn:5:196083:228018:223456,CC(C)c1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(C2CC2)c1,NBNGIJRYLWYWAA-UHFFFAOYSA-N
rxn:5:197566:223456:226924,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C)cc(C2CC2)c1C,PPBZPCXBPDRLCW-UHFFFAOYSA-N
rxn:5:194934:227373:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-n2cccn2)c1,XJGCORRWQIFDDK-UHFFFAOYSA-N
rxn:5:180876:223456:225816,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)ccc1C(F)(F)F,LXPLEFDCQSLTJY-UHFFFAOYSA-N
rxn:5:198495:229281:227568,COc1cc(F)c(-c2cc(-c3cnc(F)cn3)cc3c2=CC(=O)N=3)c(OC)c1,ZFXPIVUSLGWZPT-UHFFFAOYSA-N
rxn:5:194934:227056:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OC)cccc1C1CC1,OYWUOWLTHDUDME-UHFFFAOYSA-N
rxn:5:195525:228888:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C#N)ncc1F,HSFDNSCUXVCVRK-UHFFFAOYSA-N
rxn:5:199091:228401:226854,COc1ccc(F)c(-c2ccnc3cc(-c4c(F)ccc(F)c4OC)c(C)cc23)c1[N+](=O)[O-],UKODIOOPUFRTJR-UHFFFAOYSA-N
rxn:5:197566:223456:225511,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2nc(OC)cc(C)c2c1,RMIAQXYYUMSSOT-UHFFFAOYSA-N
rxn:5:176754:226134:223456,CCCOc1ccc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1ccc(=O)[nH]n1,ISFHPYCJAIGNER-UHFFFAOYSA-N
rxn:5:198676:226676:228757,COc1cnc(C)cc1-c1ccc2ccncc2c1-c1ccc(-n2cccn2)cc1F,JTWXZBVKSYUYTP-UHFFFAOYSA-N
rxn:5:195525:227827:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)ccc1C,SFTOGJCNVWFMFD-UHFFFAOYSA-N
rxn:5:194934:226947:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2ccc(C)nc12,BVIADXHHOOSGKV-UHFFFAOYSA-N
rxn:5:198636:225872:223456,O=c1ccc(-c2cc3cccc(-c4cc(F)c(F)c(N5CCCC5)c4)c3cn2)n[nH]1,CYPYTHDXDBQNLU-UHFFFAOYSA-N
rxn:5:194934:226360:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-c2ccnn2C)c1,GUKODQBNMMXPRC-UHFFFAOYSA-N
rxn:5:195525:227463:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)c(F)c2ccoc12,DVMOBAZCNIFBPZ-UHFFFAOYSA-N
rxn:5:182891:223456:226320,N#CC1(c2ccc(F)c(C3CCc4c(-c5ccc(=O)[nH]n5)cccc43)c2)CC1,YTYFUGVUGSAGPH-UHFFFAOYSA-N
rxn:5:198685:227447:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1c(F)ccc(C2CC2)c1F,ZYMHAONCDQVLCP-UHFFFAOYSA-N
rxn:5:181280:223375:223456,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc2[nH]ncc12,MWNODGFORROPSH-UHFFFAOYSA-N
rxn:5:195525:226320:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2(C#N)CC2)ccc1F,JXRCVLAVTWRAPD-UHFFFAOYSA-N
rxn:5:194936:223456:226326,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CC2)c1F,BHXCLRYJWQQBOX-UHFFFAOYSA-N
rxn:5:194934:228839:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(C)c1F,PRUDGAVURIWMSW-UHFFFAOYSA-N
rxn:5:194934:227821:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C)cc(C)c1CC,ROKOUSOGSKPOMJ-UHFFFAOYSA-N
rxn:5:195795:228131:223456,N#CCc1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c1,VOWMZMJGOKTOAS-UHFFFAOYSA-N
rxn:5:181408:223373:223456,O=c1ccc(-c2ccc(-c3c(F)ccc4[nH]ncc34)c(C3CC3)c2)n[nH]1,SXILIKVCKQUURX-UHFFFAOYSA-N
rxn:5:198670:223335:223248,O=c1ccc2cc(-c3cccc4c(-c5c(F)ccc6[nH]ccc56)cncc34)cnc2[nH]1,ZITQKUPHNIAPGL-UHFFFAOYSA-N
rxn:5:198636:227058:223456,COc1ccc(C2CC2)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,MAZZPDNLJLZASR-UHFFFAOYSA-N
rxn:5:182846:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2C(=O)CC3)c1F,YWYCXALTTHAPKE-UHFFFAOYSA-N
rxn:5:180876:223456:226971,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)CCCOC2,HUHOQPZRBSFMTC-UHFFFAOYSA-N
rxn:3:60580:38333:89949,C=CC[C@@H](C(=O)N[C@H](c1ccc2c(c1)CCO2)C1CC1)n1cc(-c2cccc(F)c2)nn1,YNUJTIAXZWPNFQ-UPVQGACJSA-N
rxn:3:60582:38333:92992,C=CC[C@H](C(=O)NCC1(C(C)C)CC1)n1cc(-c2cccc(F)c2)nn1,RQHRTMHJORVNOX-GOSISDBHSA-N
rxn:3:60580:38372:100655,C=CC[C@@H](C(=O)N[C@@H](c1cccc(C)c1)C1CC1)n1cc(-c2ccccc2F)nn1,MJYGZMAUIDXGLB-XZOQPEGZSA-N
rxn:3:59820:39533:113646,CCONC(=O)c1cc(-n2cc(C3(CC)CC3)nn2)cc(C(F)(F)F)c1,CNBXKMPFONLIQR-UHFFFAOYSA-N
rxn:3:60582:38590:114617,C=CC[C@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2)nn1,MFOSBQALIGUBQD-LJQANCHMSA-N
rxn:3:41420:23816:142033,CONC(=O)c1ccc(C=CCn2cc(C3(n4ccnn4)CCC3)nn2)c(C(F)(F)F)c1,NGZOWSRMZLXUHG-UHFFFAOYSA-N
rxn:3:59820:2092:92846,CC(c1cn(-c2cc(C(=O)NC3(C)C4CCC(C4)C3(C)C)cc(C(F)(F)F)c2)nn1)C1CC1,MLYABWHQQRHLIA-UHFFFAOYSA-N
rxn:3:60582:38333:88084,C=CC[C@H](C(=O)N[C@H](c1ccc(C)cc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,WACUGUSFBRNLNT-DHIUTWEWSA-N
rxn:3:60582:3075:118286,C=CC[C@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2c(F)ccc(F)c2F)nn1,UXSFKRWUSYIWFF-MRXNPFEDSA-N
rxn:3:41420:1156:88237,CCn1ccnc1-c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,OMAJPJXBJNNBTD-UHFFFAOYSA-N
rxn:3:60582:38943:85297,C=CC[C@H](C(=O)NC1C2CC2C2CC21)n1cc(-c2ccc(C)c(C)c2)nn1,UQVHNSVOOIKJQG-SGRZJPDBSA-N
rxn:3:41420:23826:142033,CONC(=O)c1ccc(C=CCn2cc(C3(n4ccnc4)CCC3)nn2)c(C(F)(F)F)c1,TXDQUHXFMXTQIR-UHFFFAOYSA-N
rxn:3:59820:23348:113646,CCONC(=O)c1cc(-n2cc(C(C)CC)nn2)cc(C(F)(F)F)c1,GKXUSFYMHKMAEG-UHFFFAOYSA-N
rxn:3:41420:39609:142033,CONC(=O)c1ccc(C=CCn2cc(C3(c4ccccc4F)CC3)nn2)c(C(F)(F)F)c1,LCSQQAMOENZFDM-UHFFFAOYSA-N
rxn:3:60582:38333:99757,C=CC[C@H](C(=O)N[C@@H](CC)c1ccc(C)cc1)n1cc(-c2cccc(F)c2)nn1,SVANGEINLAXGJL-RBBKRZOGSA-N
rxn:3:56474:1179:78789,Cn1cccc1-c1cn(CC2CC2c2cc(F)c(C(=O)NC34CCC5CC(CC(C5)C3)C4)c(F)c2)nn1,MNGIPVDRFBRGQJ-UHFFFAOYSA-N
rxn:3:59820:17576:142033,CCc1cc(-c2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)nn1C(C)C(C)(C)C,XEECCWLRVQUSSZ-UHFFFAOYSA-N
rxn:3:60580:28655:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,HPCWJFBKKURAAW-PXAZEXFGSA-N
rxn:3:59820:39535:85599,CC(C)C1(NC(=O)c2cc(-n3cc(C4(C5CC5)CC4)nn3)cc(C(F)(F)F)c2)CCC(F)CC1,RHSXMJAQUAXFHK-UHFFFAOYSA-N
rxn:3:41420:23805:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)n3cncn3)nn2)c(C(F)(F)F)c1,YLCATFDSNBAKOF-UHFFFAOYSA-N
rxn:3:41420:23827:142033,CONC(=O)c1ccc(C=CCn2cc(C3(n4ccnc4)CCCC3)nn2)c(C(F)(F)F)c1,IMAMAZDQJPBBHF-UHFFFAOYSA-N
rxn:3:60580:38333:76867,C=CC[C@@H](C(=O)NCC1(CCC)CC1)n1cc(-c2cccc(F)c2)nn1,TVVZDMDCMAPJSH-SFHVURJKSA-N
rxn:3:60582:38333:129658,C=CC[C@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cccc(F)c2)nn1,MRHKQFMPDBIBGT-QGZVFWFLSA-N
rxn:3:60582:38333:107705,C=CC[C@H](C(=O)NC(CC)C1CC1C)n1cc(-c2cccc(F)c2)nn1,ZVKVJLBZSLLKKA-HBHAZQOKSA-N
rxn:3:60582:881:103220,C=CC[C@H](C(=O)N[C@@H](CC)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,WQMGYPJZFCEPOY-PKOBYXMFSA-N
rxn:3:60582:38333:98273,C=CC[C@H](C(=O)NC1CCC1(C)C1CC1)n1cc(-c2cccc(F)c2)nn1,QDTDMJPWDGKOHY-LWEYNCJUSA-N
rxn:3:60582:881:89067,C=CC[C@H](C(=O)N[C@H]1CCO[C@@H]1C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,SGNJYAVPYFXDAE-DFQSSKMNSA-N
rxn:3:60582:28655:133752,C=CC[C@H](C(=O)N[C@H](COC)C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,RKLWRKAWONQBMT-QZTJIDSGSA-N
rxn:3:59820:9162:88237,Cc1ccc2c(C)[n+](Cc3cn(-c4cc(C(=O)NOC5CC5)cc(C(F)(F)F)c4)nn3)ccn12,ZWYRMHBHITYWQJ-UHFFFAOYSA-O
rxn:3:60580:3254:90337,C=CC[C@@H](C(=O)NC1C2(CC2)C12CC2)n1cc(-c2ccc(C)c3ccccc23)nn1,BJWXYGOOJQSLTM-NRFANRHFSA-N
rxn:3:60580:38333:133645,C=CC[C@@H](C(=O)NC(CCC)c1ccccc1)n1cc(-c2cccc(F)c2)nn1,FDZGQJWQQHUXEZ-IAXKEJLGSA-N
rxn:3:59820:39534:79630,CC(C)C1(c2cn(-c3cc(C(=O)NC(C)(C)C4CCCCCC4)cc(C(F)(F)F)c3)nn2)CC1,RVMTZEFLECIPRP-UHFFFAOYSA-N
rxn:3:41420:3297:142033,CONC(=O)c1ccc(C=CCn2cc(C3(C)CCC3)nn2)c(C(F)(F)F)c1,UYOWFFJICPOWGT-UHFFFAOYSA-N
rxn:3:60582:38333:69450,C=CC[C@H](C(=O)NC1CC1(C)C1(C)CC1)n1cc(-c2cccc(F)c2)nn1,NEXRRZPAOAXBIG-MPQSDHOMSA-N
rxn:3:60582:38333:129998,C=CC[C@H](C(=O)NC1CCCC1C1CC1)n1cc(-c2cccc(F)c2)nn1,ABRFJVLJRJUONX-AFMYVXGZSA-N
rxn:3:43541:9162:142033,CONC(=O)c1ccc(C#CCn2cc(C[n+]3ccn4c(C)ccc4c3C)nn2)c(C(F)(F)F)c1,VWXVQMTYWJJOIA-UHFFFAOYSA-O
rxn:3:60580:38333:69450,C=CC[C@@H](C(=O)NC1CC1(C)C1(C)CC1)n1cc(-c2cccc(F)c2)nn1,NEXRRZPAOAXBIG-XPQZIERPSA-N
rxn:3:60580:38261:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,SVVUEQNKISWEMS-FQEVSTJZSA-N
rxn:3:49156:2266:132267,COCC(C(=O)NC(C)C1CC1(C)C)n1cc(-c2cc(F)c(F)cc2F)nn1,AFUJSKMYYMQJKC-UHFFFAOYSA-N
rxn:3:60582:3254:125756,C=CC[C@H](C(=O)NC1CCC12CC2)n1cc(-c2ccc(C)c3ccccc23)nn1,QIXJTFBWCCRRIR-ZMFCMNQTSA-N
rxn:3:60582:38261:118286,C=CC[C@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2ccc(F)cc2)nn1,LGJVOMVOYXDVQW-GOSISDBHSA-N
rxn:4:217357:228311,CCCc1ncc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(Cl)n1,VXFHHRFFCNJXCE-UHFFFAOYSA-N
rxn:4:217357:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc([N+](=O)[O-])c2c(Cl)n[nH]c2c1,FIHQBLKJIQSMHR-UHFFFAOYSA-N
rxn:4:191840:228004,Cc1cc(CC#N)ccc1-c1ccc(C2CC2)c(Cl)c1,RJFMUBORWGILJA-UHFFFAOYSA-N
rxn:4:202849:227986,COC(=O)c1cc(-c2ccc(Cl)c(C3CC3)c2)c(C#N)[nH]1,KQRSVJQRWPGSBD-UHFFFAOYSA-N
rxn:4:201252:228891,COC(=O)c1c(C#N)ccc(-c2cncc(Cl)c2C#N)c1[N+](=O)[O-],YDZCXGXOLDCAKH-UHFFFAOYSA-N
rxn:4:205115:227118,COc1cc(C#N)ncc1-c1cc(Cl)cc(C2CC2)c1C,ZSPDTHQGFBNRMX-UHFFFAOYSA-N
rxn:4:211527:226311,CCCOc1ccc(C)c(F)c1-c1c[nH]c2cncc(Cl)c12,KKVVYVKWAQPUHJ-UHFFFAOYSA-N
rxn:4:218439:227115,Cc1cc(-c2c(C)[nH]c3c(Cl)ncnc23)c(F)cc1C1CC1,KVDPFCAPASTCLC-UHFFFAOYSA-N
rxn:4:211495:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cc3[nH]ncc3cc2Cl)c1F,FRBVPVMCMYSDCA-UHFFFAOYSA-N
rxn:4:210208:226138,COc1cc2[nH]cc(-c3c(C)cc(C#N)cc3C3CC3)c2nc1Cl,BRCNOSKCVSJDAJ-UHFFFAOYSA-N
rxn:4:179266:226043,COc1c(F)cc(Cl)c(-c2ccc(CC(C)=O)c(F)c2Cl)c1[N+](=O)[O-],DHGLZEVOXOUHHK-UHFFFAOYSA-N
rxn:4:186191:226340,COC(=O)Cc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c(C#N)cc1C,JEPQCLXGBGGOGM-UHFFFAOYSA-N
rxn:4:192566:226340,N#Cc1cc(-c2cc(Cl)cc(C3(C#N)CCC3)c2)c(Cl)c(C2CC2)c1,CUXLODSYIKBXSD-UHFFFAOYSA-N
rxn:4:216606:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(C3CCC3)nn2)c1F,BCYJEMOQJNHGGS-UHFFFAOYSA-N
rxn:4:217925:222683,COc1ccc(CNc2ncc(-c3n[nH]nc3C)cn2)cc1,VUELRFCMKXVNEO-UHFFFAOYSA-N
rxn:4:204984:226043,COc1c(F)cc(Cl)c(-c2cc(C#N)cc(C#N)c2)c1[N+](=O)[O-],QODQXXWKSJHIHO-UHFFFAOYSA-N
rxn:4:202847:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(CC#N)c2C#N)ccc1Cl,QQVMAOSKWUVILB-UHFFFAOYSA-N
rxn:4:220689:228302,N#Cc1cc(-c2cc(F)cc(-c3nn[nH]n3)c2)cc(C#N)n1,NZXDXHTVKIDMMD-UHFFFAOYSA-N
rxn:4:218439:227719,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(Cl)c(OC(F)F)c1,IAMQOZWTUMJLMM-UHFFFAOYSA-N
rxn:4:220837:227369,N#Cc1ncnc2[nH]cc(-c3cc(F)ccc3OC3CC3)c12,RLLURCAFCWCVCD-UHFFFAOYSA-N
rxn:4:191766:227696,COC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2OC)c(F)n1,IXEKTXSAYYPAQL-UHFFFAOYSA-N
rxn:4:195565:224652,Cc1cc(C(F)F)cnc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,MJNUSVWZBHPZSY-UHFFFAOYSA-N
rxn:4:189208:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,HQDYAOKYORUWDK-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:4:189227:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1,UKYCRDRZLPRFLL-UHFFFAOYSA-N
rxn:4:188371:226924,COc1c(CC#N)ccc(-c2cc(C)cc(C3CC3)c2C)c1Cl,BQHOGXMILFRHHG-UHFFFAOYSA-N
rxn:4:201252:229127,COC(=O)c1c(C#N)ccc(-c2cncc(Cl)c2C)c1[N+](=O)[O-],HXLRPEODLCZZLG-UHFFFAOYSA-N
rxn:4:192566:223922,CN(C(=O)c1cc(-c2cc(Cl)cc(C3(C#N)CCC3)c2)ccc1Cl)C1CCCCC1,UHJVZQPLDFAZRU-UHFFFAOYSA-N
rxn:4:188082:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(OCC#N)c(F)c2Cl)c(F)c1Cl,COZOFOIXGBAYIT-UHFFFAOYSA-N
rxn:4:218220:226344,COc1cc(-c2cc3[nH]n[n+]([O-])c3cc2F)c(C2CC2)cc1Cl,WYNCYYOUWRIXKZ-UHFFFAOYSA-N
rxn:4:189227:227121,CC(C)(C)c1ccc(-c2cc(F)c(C(=O)ON3C(=O)CCC3=O)c(F)c2)c(Cl)c1,CUFXOYSMMFJJKM-UHFFFAOYSA-N
rxn:4:191396:226337,N#CCc1c(F)c(Cl)cc(-c2cc(C3CC3)cc(C#N)c2Cl)c1F,HUFXGTCLKREZBM-UHFFFAOYSA-N
rxn:4:178776:223386,O=C(c1ccc(Cl)c(-c2cc(/C=N/O)ccc2Cl)c1F)C(F)(F)F,ANUNEOONFKUOLO-GEVRCRHISA-N
rxn:4:199138:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3cnc(C)cc3c2Cl)c1[N+](=O)[O-],PUJTUZMANLSAMR-UHFFFAOYSA-N
rxn:4:192082:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cnc(OC3COC3)c(Cl)c2)ccc1Cl,DGMFZGXGYGLEHJ-UHFFFAOYSA-N
rxn:4:201256:228937,COC(=O)c1ccc(-c2c(F)cnc(Cl)c2C)c(C#N)c1[N+](=O)[O-],OMGGIDMLAFRYTA-UHFFFAOYSA-N
rxn:4:220564:225321,CCOC(=O)c1cnn2cc(-c3n[nH]c([N+](=O)[O-])n3)cnc12,XUJGJKMNMNUYCB-UHFFFAOYSA-N
rxn:4:195175:227798,O=[N+]([O-])c1cc(F)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1,GRVVXTCFQKVFKF-UHFFFAOYSA-N
rxn:4:217235:226043,COc1c(F)cc(Cl)c(-c2c[nH]c3nccc(C#N)c23)c1[N+](=O)[O-],WCABNOZQIJWMIG-UHFFFAOYSA-N
rxn:4:218144:223919,CN(C(=O)c1ccc(-c2cc(F)cc3nn[nH]c23)cc1Cl)C1CCCCC1,WTLZFGCIANTENA-UHFFFAOYSA-N
rxn:4:191396:226340,N#CCc1c(F)c(Cl)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1F,RMBBZIVFFUUBNV-UHFFFAOYSA-N
rxn:4:220564:228106,CCC(C)c1ncc(-c2n[nH]c([N+](=O)[O-])n2)cn1,IJJZGRPKIMIIHP-UHFFFAOYSA-N
rxn:5:181957:228729:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(F)cc2C#N)cc1,CFKBJKNWFFLHGO-UHFFFAOYSA-N
rxn:5:180876:223456:225511,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2nc(OC)cc(C)c2c1,CGNBRPBQNRZBFI-UHFFFAOYSA-N
rxn:5:180876:223456:226973,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)C(C)(C)CO2,BRPAJZGMWQHOQP-UHFFFAOYSA-N
rxn:5:194934:228131:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(CC#N)c1,JJCGXVGMDGKQHI-UHFFFAOYSA-N
rxn:5:192651:223234:227115,Cc1cc(-c2cc(C(=O)c3ccc(-c4ccc(-c5ncc[nH]5)cc4)cc3)ccn2)c(F)cc1C1CC1,AWEOEUGKOLXSOX-UHFFFAOYSA-N
rxn:5:197414:227036:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3cc(C4CC4)ccc3C#N)c12,BEHNUJCCIOCEQO-UHFFFAOYSA-N
rxn:5:180876:223456:227100,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(C)cc(C2CC2)cc1F,XZHMHRUFFRJJSU-UHFFFAOYSA-N
rxn:5:199060:226854:227766,CCn1nc(C(F)(F)F)cc1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,GLEPVLYJUARKGB-UHFFFAOYSA-N
rxn:5:198636:228145:223456,COc1ccc(C#N)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,CCVDIKPZWJNEAF-UHFFFAOYSA-N
rxn:5:179396:223456:227283,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(=O)C2CC2)cc(C2CC2)n1,ZZXPEUIENBOGQM-UHFFFAOYSA-N
rxn:5:194934:226398:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-n2ccnc2C)c1,WCNASRTXNRGWPX-UHFFFAOYSA-N
rxn:5:182891:223456:225492,O=c1ccc(-c2cccc3c2CCC3c2cc(-c3ccccc3)ccc2F)n[nH]1,GNQCCXADKJKXHM-UHFFFAOYSA-N
rxn:5:196677:223456:226403,Cc1cn(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)cn1,OBNJSFRGWVWVTO-UHFFFAOYSA-N
rxn:5:199060:226854:228130,COc1ccc(F)c(-c2ccnc3cc(-c4ccc(CC#N)cc4F)c(C)cc23)c1[N+](=O)[O-],PTSJTGLASUWJAL-UHFFFAOYSA-N
rxn:5:181737:229098:223456,Cc1cc(F)ncc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,KCCPSDDENHDPEF-UHFFFAOYSA-N
rxn:5:196164:226676:228757,COc1cnc(C)cc1-c1c(C)cc(-c2ccc(-n3cccn3)cc2F)c([N+](=O)[O-])c1C,SNZVFDLELGUIKD-UHFFFAOYSA-N
rxn:5:195795:228876:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cnn(C4CC4F)c3)cn2)n[nH]1,RGYXFSUGPPMKAB-UHFFFAOYSA-N
rxn:5:179538:223456:225862,Cc1cnn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OC(C)C)c2)c1,FQNIXUJLMVQOHQ-UHFFFAOYSA-N
rxn:5:197413:226854:223377,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1cnc2c(c1)CC(=O)N2,CMTYWGLUHNLACI-UHFFFAOYSA-N
rxn:5:181957:228933:223456,COc1cc(F)c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)cn1,RNKWXVXWOMYABE-UHFFFAOYSA-N
rxn:5:181852:223456:225862,Cc1cnn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3C(C)(C)C)c2)c1,FWDMDSCPRDMQLY-UHFFFAOYSA-N
rxn:5:194934:227195:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc2ccncc12,NLEMLQIDLHHGOE-UHFFFAOYSA-N
rxn:5:182891:223456:227978,CC(C)c1ccc(F)c(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c1,KGEZMJJYBURGQP-UHFFFAOYSA-N
rxn:5:181957:223334:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3ccc(F)cc3[nH]2)cc1,QDHPGSDLASJKSK-UHFFFAOYSA-N
rxn:5:188069:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCC#N)cc(C#N)cc1C1CC1,KIQNFZIXDGODLN-UHFFFAOYSA-N
rxn:5:180879:226134:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C#N)cc(C2CC2)c1C,JQXQDFIXKVNWQK-UHFFFAOYSA-N
rxn:5:194934:227107:223423,C#Cc1nc(-c2cccc(C=NO)c2)ccc1-c1cc(C)cc(C2CC2)c1F,HYHSXJIBNIYKER-UHFFFAOYSA-N
rxn:5:180874:226148:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C#C[Si](C)(C)C)c1,NYLXOROTPCHRGJ-UHFFFAOYSA-N
rxn:5:195961:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2cnco2)c1F,LRWKPOWKLSFBQC-UHFFFAOYSA-N
rxn:5:196765:228078:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc2c(c1)COC2=O,AFKJYINSMZPVDX-UHFFFAOYSA-N
rxn:5:181957:223011:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3[nH]ncc3cc2OC(C)C)cc1,MAMCYIKJXAZSTL-UHFFFAOYSA-N
rxn:5:180876:223456:225404,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccccc2)c(C)c1,XIIFQBVAWYRTAA-UHFFFAOYSA-N
rxn:5:198666:223456:226326,N#CC1(c2cccc(-c3cccc4cc(-c5ccc(=O)[nH]n5)ncc34)c2F)CC1,PVSRFXCGXJBTDB-UHFFFAOYSA-N
rxn:5:181957:223217:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(=O)[nH]ccc3c2)cc1,HZMGUCLIABLEQJ-UHFFFAOYSA-N
rxn:5:194941:223456:225817,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C(F)(F)F)c(C2CC2)c1,FVOZXAJGKIEJGQ-UHFFFAOYSA-N
rxn:5:180876:223456:226154,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C(C)(C)C)cc1OC,PYICSGXAVKYHMY-UHFFFAOYSA-N
rxn:5:180880:223456:227980,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(C3CC3)cc2F)c1,XHNKSQXVOYUBMT-UHFFFAOYSA-N
rxn:5:198750:228579:223456,Cc1ccc(C#N)c(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c1,QJKMVVQPGWZSBV-UHFFFAOYSA-N
rxn:5:180876:223456:228516,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(CC)c1,KJSITCJYEOWRLH-UHFFFAOYSA-N
rxn:4:201256:228938,COC(=O)c1ccc(-c2c(C)cnc(Cl)c2F)c(C#N)c1[N+](=O)[O-],NCGOCNCAKLIZRJ-UHFFFAOYSA-N
rxn:4:195165:223919,CN(C(=O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)cc1Cl)C1CCCCC1,CEPPEXHWORGUCV-UHFFFAOYSA-N
rxn:4:188667:224302,Cc1cc(OC(F)F)c([N+](=O)[O-])c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1,XRVCPZNHOXAOJU-UHFFFAOYSA-N
rxn:4:178688:227787,O=[N+]([O-])c1cc(-c2cc(F)cc(OC(F)F)c2F)cc(Cl)c1F,LZYYFPPVOYEESQ-UHFFFAOYSA-N
rxn:4:201252:229121,COC(=O)c1c(C#N)ccc(-c2cncc(F)c2C)c1[N+](=O)[O-],SAPAZYFRRFPNCT-UHFFFAOYSA-N
rxn:4:178874:224652,COC(=O)c1cc(F)c(Cl)cc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,LMYKYJPZRWYKIA-UHFFFAOYSA-N
rxn:4:191698:224302,CCOc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1Cl,OUQWFYHKCVWACE-UHFFFAOYSA-N
rxn:4:181405:227793,O=[N+]([O-])c1cc(-c2ccc(C3CC3)cc2Cl)c(F)cc1Cl,GRDNSLZAPSCCEG-UHFFFAOYSA-N
rxn:4:189208:228957,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cc(F)cc(Cl)c2F)cc1Cl,RAWAZWHQTMOXLC-UHFFFAOYSA-N
rxn:4:181231:224302,CC(=O)c1cc(Cl)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1F,BBHMUUTXEYDXOP-UHFFFAOYSA-N
rxn:4:191557:223385,COc1ccc(-c2cc(C=NO)ccc2Cl)c(Cl)c1C#N,HAQZNHRWPCNFFX-UHFFFAOYSA-N
rxn:4:218439:226337,Cc1[nH]c2c(Cl)ncnc2c1-c1cc(C2CC2)cc(C#N)c1Cl,LDMJNATUYKMJIN-UHFFFAOYSA-N
rxn:4:191396:228168,CCOc1ccc(-c2cc(Cl)c(F)c(CC#N)c2F)c(Cl)c1,LTRBQCQSUMDXIS-UHFFFAOYSA-N
rxn:4:188744:228168,CCOc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(Cl)c1,SYTGXOYKGAQOCR-UHFFFAOYSA-N
rxn:4:176682:224302,COc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C(=O)C(F)(F)F,XVICQJQZGTWWLP-UHFFFAOYSA-N
rxn:4:216466:225859,Clc1cc(-c2cn(C3CC3)nn2)cnc1N1CCCCC1,AVKPLPIWEFZPNO-UHFFFAOYSA-N
rxn:4:191315:226043,COc1c(F)cc(Cl)c(-c2ccc(OC(F)(F)F)nc2Cl)c1[N+](=O)[O-],ZZPHMEACKNPQFA-UHFFFAOYSA-N
rxn:4:195161:226862,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cccc(OC(F)(F)F)c2F)c1,NTFURZQAXINOBN-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:4:188408:228427,COc1ccc(-c2ccc(OC(C)C#N)c(Cl)c2)c(F)c1Cl,QQZOHXOQDCCOCU-UHFFFAOYSA-N
rxn:4:208033:222683,COc1ccc(CNc2ncc(-c3ncc(C(F)F)[nH]3)cn2)cc1,QEVPNQVGKBGKTD-UHFFFAOYSA-N
rxn:4:208517:227676,COc1c(F)c(-c2cc(C3CC3)nc(Cl)n2)cc(C)c1Cl,BSADYNGCYUAONH-UHFFFAOYSA-N
rxn:4:195539:224652,CCc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1F,XWHMWSJYBIHCSY-UHFFFAOYSA-N
rxn:4:191505:224652,COC(=O)c1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1Cl,SOOCFVXZNDIZJG-UHFFFAOYSA-N
rxn:4:201252:229119,COC(=O)c1c(C#N)ccc(-c2cncc(C)c2Cl)c1[N+](=O)[O-],FEDRJEVXSNHXIK-UHFFFAOYSA-N
rxn:4:191684:224302,CCOc1cc(Cl)nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1,BQPIJZFSUOBJSC-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:4:189208:229145,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cccc(Cl)c2F)cc1Cl,XLXYZGCLQAPSAK-UHFFFAOYSA-N
rxn:4:188744:225311,COc1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)ccc1C=C[N+](=O)[O-],MYWCTHXHRWMJSR-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:4:184370:226340,CCOC(=O)Cc1cc(F)c(-c2cc(C#N)cc(C3CC3)c2Cl)c(C#N)c1,NKJWHFMDODKKSK-UHFFFAOYSA-N
rxn:4:189208:228952,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(F)c(Cl)c2F)cc1Cl,MIEKKOCNHVNTFL-UHFFFAOYSA-N
rxn:4:210559:226043,COc1c(F)cc(Cl)c(-c2ccc(F)c3c2nc(Cl)n3C2CC2)c1[N+](=O)[O-],PGVQNOBWRNFLMN-UHFFFAOYSA-N
rxn:4:210207:227101,COc1cc(-c2cc(C)c(C3CC3)cc2Cl)cc2n[nH]c(Cl)c12,OGGJLSYSFIIWTM-UHFFFAOYSA-N
rxn:4:217357:228950,O=[N+]([O-])c1cc(-c2c(Cl)ccc(F)c2F)cc2[nH]nc(Cl)c12,KQYXSNWDFBUAOU-UHFFFAOYSA-N
rxn:4:178736:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2)cc(F)c1F,RMMZVGZJRPIXGM-UHFFFAOYSA-N
rxn:4:221062:224652,Cn1nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c2ncnc(Cl)c21,NVKVEMGAKNTIAR-UHFFFAOYSA-N
rxn:4:201252:229123,COC(=O)c1c(C#N)ccc(-c2cc(Cl)ncc2C)c1[N+](=O)[O-],YNVHDULDOHGNIR-UHFFFAOYSA-N
rxn:4:201252:229101,COC(=O)c1c(C#N)ccc(-c2c(C)ccnc2Cl)c1[N+](=O)[O-],FDQHPYGJPKHRRU-UHFFFAOYSA-N
rxn:4:189208:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,KKUKGTOMOLBSKE-UHFFFAOYSA-N
rxn:4:220564:227323,CCC(C)c1cc(-c2n[nH]c([N+](=O)[O-])n2)cnc1Cl,UCBBRQAFBIMALQ-UHFFFAOYSA-N
rxn:1:49433:15037,O=c1cc(I)n(Cc2cn(C3(CI)CNC3)nn2)[nH]1,KELUYIFMVWSOHB-UHFFFAOYSA-N
rxn:1:62649:1570,O=c1[nH]ncc(-n2cc(COc3c(I)cc(C=NO)cc3I)nn2)c1Br,LIFYHCYQRBQIND-UHFFFAOYSA-N
rxn:1:62326:8693,CC(CO)Cn1cc([Si](C)(C)CCCI)nn1,SJCZFIWPPRUHAF-UHFFFAOYSA-N
rxn:1:62688:25680,Cc1ccnc(N)c1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,WALNCXHSTHRFFF-UHFFFAOYSA-N
rxn:1:47638:1674,O=c1[nH]ncc(-n2cc(-c3ccc(I)o3)nn2)c1Cl,RJTDCCOGJAFJRI-UHFFFAOYSA-N
rxn:1:43719:6349,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCCC1,AUBSCEUVIXAWPB-UHFFFAOYSA-N
rxn:1:60111:20555,Nc1c(-c2cn(I)nn2)cnc(Cl)c1I,UJNVFKJTIOHATN-UHFFFAOYSA-N
rxn:1:61827:4417,O=C(Cc1cn(-c2ccc(I)c(Br)c2)nn1)C1CC1,MRQKUDQNMJQIAB-UHFFFAOYSA-N
rxn:1:53562:7341,Oc1nc(Br)ccc1-c1cn(Cc2ccc(Br)cc2I)nn1,KGYFEUQOSBINQR-UHFFFAOYSA-N
rxn:1:62688:6549,CC(C)(C#N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DKXXFGJKQQXBEY-UHFFFAOYSA-N
rxn:1:59853:8693,C[C@@H]1CNC[C@@H]1n1cc([Si](C)(C)CCCI)nn1,XQGAKNQTGYHHBE-MNOVXSKESA-N
rxn:1:60277:31526,Clc1ccc(Br)c(Cn2cc(-c3cc(I)cc(I)c3)nn2)n1,KGQRSGFBLAEXFV-UHFFFAOYSA-N
rxn:1:62688:39534,CC(C)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,VCUKBOGGHFIFEP-UHFFFAOYSA-N
rxn:1:62688:28445,COC(=O)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,OTPHGHYIGKEKFL-UHFFFAOYSA-N
rxn:1:62688:38917,CC(C)(C)C(C)(O)c1cn(-c2cc(I)cc(I)c2I)nn1,RIOQNYGBBZZQIG-UHFFFAOYSA-N
rxn:1:62688:8614,CC(C)C(c1cn(-c2cc(I)cc(I)c2I)nn1)N(C)C,WUKODVVKBNTDJH-UHFFFAOYSA-N
rxn:1:62688:6363,N#Cc1cnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c(Cl)c1,SWPPRENWIWOEEF-UHFFFAOYSA-N
rxn:1:60332:8693,CCc1nc(-n2cc([Si](C)(C)CCCI)nn2)n[nH]1,ITUKDUIUIKDVTM-UHFFFAOYSA-N
rxn:1:62688:27366,O=C(O)c1cncc(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)n1,JWTQZGVAAHMNPN-UHFFFAOYSA-N
rxn:1:60111:39481,ICCOCc1cn(I)nn1,ZJVATULELVWSKV-UHFFFAOYSA-N
rxn:1:62688:2840,CN1CCC(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC1,DVGVHFPLOPYUGB-UHFFFAOYSA-N
rxn:1:60111:6405,N#Cc1ncc(-c2cn(I)nn2)cn1,IVPKKYNGJPEGPH-UHFFFAOYSA-N
rxn:1:61778:8693,Cc1n[nH]nc1Cn1cc([Si](C)(C)CCCI)nn1,BYTQQTRKGVLRSZ-UHFFFAOYSA-N
rxn:1:60111:2234,NC1CCC(CC(=O)c2cn(I)nn2)C1,VLPWQALLKJIHPP-UHFFFAOYSA-N
rxn:1:62688:925,CC1CCCC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,QBKHPNQRGIPOAF-UHFFFAOYSA-N
rxn:1:49100:8693,CCOC(C#N)Cn1cc([Si](C)(C)CCCI)nn1,VVVHCZIVZZHNFA-UHFFFAOYSA-N
rxn:1:42376:8693,C[Si](C)(CCCI)c1cn(CC#Cc2nc([N+](=O)[O-])c[nH]2)nn1,XLFPIYYXRZGLGA-UHFFFAOYSA-N
rxn:1:59968:1674,O=C1OCC(n2cc(-c3ccc(I)o3)nn2)=C1Br,BXRNBOAOAZBQCV-UHFFFAOYSA-N
rxn:1:60714:8693,Cc1n[nH]cc1Cn1cc([Si](C)(C)CCCI)nn1,NRGPEXBEMBTUPV-UHFFFAOYSA-N
rxn:1:59856:23620,CC(CCI)c1cn([C@@H]2CNC[C@H]2C)nn1,NJWYGZSLZDROAY-HOGWDWRMSA-N
rxn:1:41711:6348,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Br)nn2)CCOC1,KQSJOTFNHJUICI-UHFFFAOYSA-N
rxn:1:41711:23205,O[C@H]1CCC[C@H]1c1cn(-c2ccc(I)cc2Br)nn1,PJKQUKJOCHYTEI-ZANVPECISA-N
rxn:1:43627:8693,C[Si](C)(CCCI)c1cn(CC#Cc2ncc(Cl)cn2)nn1,GPQSLKHYYOWNLZ-UHFFFAOYSA-N
rxn:1:62688:2076,NCC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,BQRFFFNJFBJRLX-UHFFFAOYSA-N
rxn:1:60612:8693,C[Si](C)(CCCI)c1cn(Cc2c[nH]nc2C2CC2)nn1,AVIQUAVOUBPZHJ-UHFFFAOYSA-N
rxn:1:43719:6348,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(I)c3)nn2)CCOC1,ATMJVOMQMKNPNT-UHFFFAOYSA-N
rxn:1:59853:23620,CC(CCI)c1cn([C@H]2CNC[C@H]2C)nn1,NJWYGZSLZDROAY-SNZBGZMYSA-N
rxn:1:60677:8693,CCc1n[nH]cc1Cn1cc([Si](C)(C)CCCI)nn1,OZLWEVKFRJYYPL-UHFFFAOYSA-N
rxn:1:62688:30943,CNC(=O)OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,UCFMRDUPIBXAMC-UHFFFAOYSA-N
rxn:5:180880:223456:228711,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C)cnc2C#N)c1,CEYGSPMAOWDKBS-UHFFFAOYSA-N
rxn:5:180876:223456:226328,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C(C)(C)C#N)c(F)c1,YRENSOMWXMWRHG-UHFFFAOYSA-N
rxn:5:198685:227107:223456,Cc1cc(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c(F)c(C2CC2)c1,YLUGSAFYYRZGQM-UHFFFAOYSA-N
rxn:5:198636:226191:223456,O=c1ccc(-c2cc3cccc(-c4cc(C5CCCC5)ccc4F)c3cn2)n[nH]1,BCLXOFWOKJPGOB-UHFFFAOYSA-N
rxn:5:194950:227035:223456,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)cc(C2CC2)c1,FULORULZGRAVSJ-UHFFFAOYSA-N
rxn:5:198685:226434:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(F)cc(-n2cccc2)c1,OPESXTHALREGRC-UHFFFAOYSA-N
rxn:5:195923:223456:223324,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccco2)cc2[nH]ncc12,LFVKMIVRIBQIFE-UHFFFAOYSA-N
rxn:5:199060:226854:228774,COc1cccc(F)c1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1C,ZZDOEFDDRWQIOU-UHFFFAOYSA-N
rxn:5:181411:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)c1F,HGKNOPIHTZPQBU-UHFFFAOYSA-N
rxn:5:195795:223331:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cc(F)c4[nH]ccc4c3)cn2)n[nH]1,OSCUJIZKMZSFRW-UHFFFAOYSA-N
rxn:5:194941:223248:227036,N#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc(C2CC2)ccc1C#N,UMLLIDYAWNEEBK-UHFFFAOYSA-N
rxn:5:197453:223456:223149,CCOc1cc2cn[nH]c2cc1-c1cc2cc(-c3ccc(=O)[nH]n3)cnc2cc1OC,PAPXTNGHKGOXRK-UHFFFAOYSA-N
rxn:5:182817:227031:223456,N#Cc1cc(C2CC2)ccc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ccc12,QYEGTWNDTZNYAO-UHFFFAOYSA-N
rxn:5:195525:227997:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)ccc1F,KZOGTVPIETWYGW-UHFFFAOYSA-N
rxn:5:180876:223456:226610,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(CC)cc(C(F)(F)F)c1,LJBMTVRSRTWQJL-UHFFFAOYSA-N
rxn:5:199275:223234:227115,Cc1cc(-c2cc(C)c3ccc(-c4ccc(-c5ncc[nH]5)cc4)c(C)c3n2)c(F)cc1C1CC1,ZUZKTYPDURKGCB-UHFFFAOYSA-N
rxn:5:194936:223456:226600,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(F)c(OCC)c1F,SCEKXXOLZINIEZ-UHFFFAOYSA-N
rxn:5:180876:223248:228018,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc(F)cc(C2CC2)c1,HWDSAVMTAFDAQM-UHFFFAOYSA-N
rxn:5:198622:227331:226854,COc1ccc(F)c(-c2ccnc3cc(-c4c(F)cccc4OC(C)C)ccc23)c1[N+](=O)[O-],KCLBDVWPFVYRLT-UHFFFAOYSA-N
rxn:5:194934:227535:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)c(F)cc1OCC,SMPBKFUFHUKHTH-UHFFFAOYSA-N
rxn:5:178712:223456:228221,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C2CC2)c1,GQSFPJFMIBSIKM-UHFFFAOYSA-N
rxn:5:182842:226854:226579,COc1ccc(F)c(-c2cc(-c3cc(F)cc(C(=O)N(C)C)c3)cc3c2CCC3=O)c1[N+](=O)[O-],LRALNHJKIGSYTD-UHFFFAOYSA-N
rxn:5:178711:223456:227107,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1F,NRRRCEDCIMZWBL-UHFFFAOYSA-N
rxn:5:180882:223456:227117,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cc(C)c1F,UPXPVDAEOSEGPX-UHFFFAOYSA-N
rxn:5:194936:223456:228030,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(cnn2C)c1,ASPHEXRKNPZCHH-UHFFFAOYSA-N
rxn:5:194934:226907:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cccc2c1CCC21CC1,KXHSNQAWHOBCNA-UHFFFAOYSA-N
rxn:5:182710:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC3=O)cc(C#N)cc1C1CC1,PRVXEJFRCCIEKS-UHFFFAOYSA-N
rxn:5:194936:223456:228073,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc2ccoc12,VFEYPLSPEHGEQP-UHFFFAOYSA-N
rxn:5:198636:227076:223456,CCC(C)c1ccc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,KTKHEUZEDPDEMD-UHFFFAOYSA-N
rxn:5:198685:226924:223456,Cc1cc(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c(C)c(C2CC2)c1,UIIBIZOADQCGLF-UHFFFAOYSA-N
rxn:5:197412:225455:223456,COc1cccc2c(-c3cc(N4CCCCC4)ccc3C)cnc(-c3ccc(=O)[nH]n3)c12,NUTQPXHTRYABNC-UHFFFAOYSA-N
rxn:5:194934:227107:223426,C#Cc1nc(-c2cccc(/C=N/O)c2)ccc1-c1cc(C)cc(C2CC2)c1F,HYHSXJIBNIYKER-VULFUBBASA-N
rxn:5:181276:223456:225642,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(-c2cnccn2)c1,SXZDBMRYPAYRSG-UHFFFAOYSA-N
rxn:5:194934:226907:227783,C#Cc1nc(-c2cc([N+](=O)[O-])c(F)cc2F)ccc1-c1cccc2c1CCC21CC1,GOWIBKDLEIPJHV-UHFFFAOYSA-N
rxn:5:198666:223456:228576,Cc1ccc(C#N)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,UAXCAXAKJJGSNG-UHFFFAOYSA-N
rxn:5:195790:223456:226320,N#CC1(c2ccc(F)c(-c3cnc(-c4ccc(=O)[nH]n4)cc3C3CC3)c2)CC1,QQBNVJLLXFWVNT-UHFFFAOYSA-N
rxn:5:180876:223456:225823,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)C)cc(C(F)(F)F)c1,VPSIYJLBFDBRTN-UHFFFAOYSA-N
rxn:5:195525:228073:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1c(F)ccc2ccoc12,LLWZDRPXBPLOGM-UHFFFAOYSA-N
rxn:5:194934:226464:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OC)ccc2c1OCCO2,FPRYVSIZSUXHKK-UHFFFAOYSA-N
rxn:5:180677:223456:225851,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(F)cc(-n2ccnc2C)c1,NBWAXLPVSHIAGZ-UHFFFAOYSA-N
rxn:5:194934:228242:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c(F)cc1OC,XLMFMTNODBPWGS-UHFFFAOYSA-N
rxn:5:198748:227874:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cnccc23)cc2ccoc12,NDDZXHQEUFWMDP-UHFFFAOYSA-N
rxn:5:180876:223456:225792,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2ccc(OC)cc2)c1,VGWNYXXXHHNAPQ-UHFFFAOYSA-N
rxn:3:60580:881:116251,C=CC[C@@H](C(=O)NC1(C)CC1CC)n1cc(-c2cc(C)cc(F)c2)nn1,SIEFVWDKGYPVJA-VDUSKEEQSA-N
rxn:3:41420:28340:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)C(C)C)nn2)c(C(F)(F)F)c1,ZZQQFOSQOMSZOP-UHFFFAOYSA-N
rxn:3:42680:39535:88237,O=C(NOC1CC1)c1ccc(C#CCn2cc(C3(C4CC4)CC3)nn2)cn1,LDDWFSBWQFDYCQ-UHFFFAOYSA-N
rxn:3:60582:38261:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,SVVUEQNKISWEMS-HXUWFJFHSA-N
rxn:3:60582:9305:129658,C=CC[C@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)ccc2F)nn1,KLSKLTQNTHLDOL-QGZVFWFLSA-N
rxn:3:60582:3075:119381,C=CC[C@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2c(F)ccc(F)c2F)nn1,NEYXCCSJZZJCFL-HWWQOWPSSA-N
rxn:3:60582:9305:103173,C=CC[C@H](C(=O)NCC1(C2CC2)CCC1)n1cc(-c2cc(F)ccc2F)nn1,DUKDEZXMHWMNRC-LJQANCHMSA-N
rxn:3:60582:3254:90337,C=CC[C@H](C(=O)NC1C2(CC2)C12CC2)n1cc(-c2ccc(C)c3ccccc23)nn1,BJWXYGOOJQSLTM-OAQYLSRUSA-N
rxn:3:60582:38333:77123,C=CC[C@H](C(=O)NCC(C)(C)CC)n1cc(-c2cccc(F)c2)nn1,QSQNVNHZUJSJBV-QGZVFWFLSA-N
rxn:3:59820:12092:137857,CC(C)Cc1cn(-c2cc(C(=O)NC(c3ccco3)C3CCCCCC3)cc(C(F)(F)F)c2)nn1,ZQFDIXIOXHNZOG-UHFFFAOYSA-N
rxn:3:41420:2872:142033,CCn1ccnc1Cc1cn(CC=Cc2ccc(C(=O)NOC)cc2C(F)(F)F)nn1,CUOQKJVAQPHBIN-UHFFFAOYSA-N
rxn:3:60582:38333:76867,C=CC[C@H](C(=O)NCC1(CCC)CC1)n1cc(-c2cccc(F)c2)nn1,TVVZDMDCMAPJSH-GOSISDBHSA-N
rxn:3:59820:39535:108176,CC1(C)CCC(C)(C)C1(C)NC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,FFLDRWVNTZZKKR-UHFFFAOYSA-N
rxn:3:43541:39535:142033,CONC(=O)c1ccc(C#CCn2cc(C3(C4CC4)CC3)nn2)c(C(F)(F)F)c1,OLPLKXDGDPOKQU-UHFFFAOYSA-N
rxn:3:49499:6378:137857,CCc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCC4)C3)nn2)ncn1,OMXWLSAXXOHCQV-NUDRXGSASA-N
rxn:3:41420:23815:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)n3ccnn3)nn2)c(C(F)(F)F)c1,ZLSOHKVXWHDDPI-UHFFFAOYSA-N
rxn:3:60582:38590:129658,C=CC[C@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,FMKQMUBOYAZTPG-QGZVFWFLSA-N
rxn:3:41420:23773:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)n3cc(F)cn3)nn2)c(C(F)(F)F)c1,LMVPTUZFDPBXLW-UHFFFAOYSA-N
rxn:3:60580:881:103220,C=CC[C@@H](C(=O)N[C@@H](CC)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,WQMGYPJZFCEPOY-HKUYNNGSSA-N
rxn:3:60582:38894:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(C)ccc2F)nn1,ZEBWGEALGODLPY-KBXCAEBGSA-N
rxn:3:60580:2538:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2C)nn1,JYAFZVRLEFUSSV-IBGZPJMESA-N
rxn:3:59820:12104:125316,CCc1cn(-c2cc(C(=O)NCCC(F)(F)c3ccc(C)cc3C)cc(C(F)(F)F)c2)nn1,ICCHXRQDFBQRLA-UHFFFAOYSA-N
rxn:3:56855:23826:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C3(n4ccnc4)CCC3)nn2)c(C(F)(F)F)c1,KKGLXFIBAHOSMS-UHFFFAOYSA-N
rxn:3:60580:38333:75206,C=CC[C@@H](C(=O)N[C@@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2)nn1,XGKPDRTYPQOSNT-XPBLPTOSSA-N
rxn:3:60580:881:89067,C=CC[C@@H](C(=O)N[C@H]1CCO[C@@H]1C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,SGNJYAVPYFXDAE-YSIASYRMSA-N
rxn:3:60582:881:109473,C=CC[C@H](C(=O)N[C@@H](C)C1(C)COC1)n1cc(-c2cc(C)cc(F)c2)nn1,WQIDJCALLQZGPU-KBXCAEBGSA-N
rxn:3:60580:38272:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,NFWZUVVLDWKVBF-GMAHTHKFSA-N
rxn:2:138879:108953,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(C(C)C)c1,OUHZZMANXMAJNC-UHFFFAOYSA-N
rxn:2:68063:169215,CCC(Nc1n[nH]c(=O)n1CC)c1ccc(-c2cccc(C)c2OC)cc1C,QTHYNLQJATYYCR-UHFFFAOYSA-N
rxn:2:68063:149063,CCn1c(NC(C)c2cc(C)nc3ccc(C)cc23)n[nH]c1=O,WQGMUQIYNLNVNP-UHFFFAOYSA-N
rxn:2:125845:142887,O=c1[nH]c2ccc(-c3ccc4c(c3)CCC(Nc3n[nH]c(=O)c(=O)[nH]3)C4)cc2[nH]1,JAZCOSQMJFILCH-UHFFFAOYSA-N
rxn:2:147486:100888,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1c[nH]c2cncc(C)c12,LOYALNFIZIIRHW-UHFFFAOYSA-N
rxn:2:138879:112506,CCCc1cccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c1,XSGLKIQUJPGYAZ-UHFFFAOYSA-N
rxn:2:104429:170015,COc1cc(-c2cc(C(C)Nc3cc(=O)nc(C4CC4)[nH]3)ccc2C)ccc1C,YKPGROWPUZMELX-UHFFFAOYSA-N
rxn:2:147486:150438,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,HPNPHVONFLUMPU-UHFFFAOYSA-N
rxn:2:68063:87886,CCn1c(NC(C)c2cc(C)ccc2OC(C)C)n[nH]c1=O,YJNKVYMLJDVPTK-UHFFFAOYSA-N
rxn:2:73951:67102,CCCCn1c(C)ccc(C(C)Nc2cn[nH]c(=O)c2)c1=O,GYVSUVOWFXHZIE-UHFFFAOYSA-N
rxn:2:138879:80496,Cc1nc2c(NC(C)c3c4c(cc5c3CCC5)CCC4)n[nH]c(=O)n2n1,NCIMJYCMEAORHJ-UHFFFAOYSA-N
rxn:2:138879:171645,Cc1cccc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)c1,BNXATHSZJFRFOV-UHFFFAOYSA-N
rxn:2:147486:167367,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2cccnc2OC(C)C)cn1,PJVSOGTXAQESFR-UHFFFAOYSA-N
rxn:2:153842:84299,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(C3CCOCC3)C2)cc1,KGGWYKIKQXESGP-UHFFFAOYSA-N
rxn:2:138879:172995,CCOc1c(C)cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cc1C,FRQQYPIZFIVQOI-UHFFFAOYSA-N
rxn:2:138879:103551,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(O[Si](C)(C)C(C)(C)C)c1,QJBIEWPWEYGMDT-UHFFFAOYSA-N
rxn:2:138879:169645,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2ccc(C)cc2c1,UXFWZSQFTSRTHA-UHFFFAOYSA-N
rxn:2:68063:162347,CCn1c(NC(C)c2cc(C)ccc2-c2ccc(OC)cc2OC)n[nH]c1=O,KACCTKYKGCSHME-UHFFFAOYSA-N
rxn:2:138879:160734,COc1cc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)c(OC)cn1,IUKZKUSCUGKZAB-UHFFFAOYSA-N
rxn:2:68063:171574,CCn1c(NC(C)c2cc(C)ccc2-c2ccc3ccn(C)c3c2)n[nH]c1=O,ISGNQVXZJGJZQL-UHFFFAOYSA-N
rxn:2:153842:91227,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC([Si](C)(C)C)C2)cc1,ZUVRQTWDHXKSGP-UHFFFAOYSA-N
rxn:2:138879:170332,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(OCC5CC5)nc4)c3)n[nH]c(=O)n2n1,FPYCKRUMMYSUCL-UHFFFAOYSA-N
rxn:2:157363:114486,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(C)c(C)c2)cc1C,JCQYVFSYYVLCTE-UHFFFAOYSA-N
rxn:2:153842:68741,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3ccccn3)C2)cc1,DKARJLZHAKIDCS-UHFFFAOYSA-N
rxn:2:68063:104766,CCc1cc(C)cc(C(CC)Nc2n[nH]c(=O)n2CC)c1,ZKGVKNXPYQUDFO-UHFFFAOYSA-N
rxn:2:138879:146198,Cc1nc2c(NC(C)c3ccc4c5c([nH]c4c3)CCCC5)n[nH]c(=O)n2n1,OAMXNQZCDMOLHN-UHFFFAOYSA-N
rxn:2:138879:92045,CCCCOc1cccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c1,IBZAKKOJNPDZAW-UHFFFAOYSA-N
rxn:2:138879:169242,COc1ccc2[nH]c(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3C)cc2c1,WAEMGUDQOGPJOU-UHFFFAOYSA-N
rxn:2:153842:115391,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCCC2C(C)(C)C)cc1,QEYLRTRELXVFNL-UHFFFAOYSA-N
rxn:2:157493:98659,CCc1ccccc1C(CC)Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,SIPCVCBDSOQYJW-UHFFFAOYSA-N
rxn:2:138879:169201,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc(C)c(C)cc1C,SAEPYQVSUKVMCQ-UHFFFAOYSA-N
rxn:2:141847:112249,CCc1cc(CC)c(C(CC)Nn2cnnn2)c(CC)c1,WUHHGUXTRRFTIG-UHFFFAOYSA-N
rxn:2:138879:154232,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(C)cc(=O)oc2c1,FJZDKZVKKHOELU-UHFFFAOYSA-N
rxn:2:153842:84426,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc(C3CC3)o2)C(C)C)cc1,ACRZJSAPWBAMIN-UHFFFAOYSA-N
rxn:2:73951:170297,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc(-c2ccccc2)cc1,SSUBGEXMSZEQRY-UHFFFAOYSA-N
rxn:2:138879:160702,COc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cn1,WGKDYYHISLWHAL-UHFFFAOYSA-N
rxn:2:138879:166610,CCn1cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)ccc1=O,OYWAKXFWVGRCFY-UHFFFAOYSA-N
rxn:2:120516:145771,Cn1c(NC2CCc3cc(-c4ccc5[nH]ncc5c4)ccc3C2)c(N=O)c(=O)[nH]c1=O,AQQFVHXVFFQNKN-UHFFFAOYSA-N
rxn:2:138879:74326,COc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1C,OMEFPLHDOUPTFZ-UHFFFAOYSA-N
rxn:5:178712:223456:227115,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1F,XXXJGGSNHWKWIU-UHFFFAOYSA-N
rxn:5:198622:227592:226854,COc1cc(F)cc(-c2ccc3c(-c4c(F)ccc(OC)c4[N+](=O)[O-])ccnc3c2)c1OC,AIMIGCZLSXRCFP-UHFFFAOYSA-N
rxn:5:181852:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2C(C)(C)C)c1,DBLHLODMXWQHKF-UHFFFAOYSA-N
rxn:5:191802:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C=C[N+](=O)[O-])c1F,LVBYZXGBSJSFGE-UHFFFAOYSA-N
rxn:5:180876:223456:225603,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CCC2)c1F,IIKCDHGJFULTJL-UHFFFAOYSA-N
rxn:5:188957:226320:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2(C#N)CC2)ccc1F,RUOXWRLCBIWSIA-UHFFFAOYSA-N
rxn:5:198435:223298:223456,Cc1cccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)[nH]c12,FJEXRDVGQOIYSR-UHFFFAOYSA-N
rxn:5:194934:226134:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C#N)cc(C2CC2)c1C,TXGJWWNMHUEFDG-UHFFFAOYSA-N
rxn:5:178313:223233:227115,Cc1cc(-c2cc(O[Si](C)(C)C(C)(C)C)ccc2-c2ccc(-c3ccn[nH]3)cc2)c(F)cc1C1CC1,RMIHRDVVGXOWJA-UHFFFAOYSA-N
rxn:5:198636:225486:223456,O=c1ccc(-c2cc3cccc(-c4ccc(F)c(-c5ccccc5)c4)c3cn2)n[nH]1,CFELYGROMJWGPJ-UHFFFAOYSA-N
rxn:5:194934:226133:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cc(C#N)c1C,NMUOGOXZVAQFCM-UHFFFAOYSA-N
rxn:5:177286:228018:223456,CC(C)OCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(C2CC2)c1,BLXLRJJIIDUGSC-UHFFFAOYSA-N
rxn:5:194934:227838:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)ccc1C1CC1,HNOZSFYJFOXAFB-UHFFFAOYSA-N
rxn:5:182891:223456:227064,CC(C)(C)Oc1ccccc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,DAPQEADSKLSIIE-UHFFFAOYSA-N
rxn:5:194934:225422:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(N(C)C)c2ccccc12,VTABQBAUMRHXFL-UHFFFAOYSA-N
rxn:5:194934:226903:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)ccc2ccccc12,SOSPVNJYJOMLFM-UHFFFAOYSA-N
rxn:5:198495:229281:227961,Cc1nc(C2CC2)ccc1-c1cc(-c2cnc(F)cn2)cc2c1=CC(=O)N=2,FIHZHGKPSRMTHB-UHFFFAOYSA-N
rxn:5:198685:227155:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(C)c2cnn(C)c2c1,CKFIFOOMCMWJAU-UHFFFAOYSA-N
rxn:5:182891:223456:227070,CCOc1cc(C)c(C)cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,UZVVIRIKQPTRMB-UHFFFAOYSA-N
rxn:5:199060:226854:226854,COc1ccc(F)c(-c2cc3nccc(-c4c(F)ccc(OC)c4[N+](=O)[O-])c3cc2C)c1[N+](=O)[O-],VEZZBNJEZHLVSC-UHFFFAOYSA-N
rxn:5:197566:223456:223208,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc2cc(OC)ccc2[nH]1,SIBXVKACQBHFKS-UHFFFAOYSA-N
rxn:5:197413:226854:227961,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1ccc(C2CC2)nc1C,SVKCQZBSOIDTBQ-UHFFFAOYSA-N
rxn:5:194934:226907:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cccc2c1CCC21CC1,NBFUQLHVEKQQLV-UHFFFAOYSA-N
rxn:5:194934:223320:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc2[nH]ncc12,GFDPULNJAKYKEQ-UHFFFAOYSA-N
rxn:5:199082:223456:223208,COc1ccc2[nH]c(-c3nc4cc(-c5ccc(=O)[nH]n5)ccc4cc3C)cc2c1,YADMPBXXVMSCOL-UHFFFAOYSA-N
rxn:5:195525:228630:223456,CCc1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2CC)c1,VXDWMEINFXHWFW-UHFFFAOYSA-N
rxn:5:188721:225851:223456,Cc1nccn1-c1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)c1,NVNCCBLGQHLRQN-UHFFFAOYSA-N
rxn:5:194934:228012:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(F)c1C1CC1,SJBNYOAGHLUMAD-UHFFFAOYSA-N
rxn:5:194934:223244:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2cn[nH]c2cc1OC,HXQCHCSCMCURDL-UHFFFAOYSA-N
rxn:5:182898:223456:226744,CCc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)cnc1C(F)(F)F,VYFRBBNVIVDEDH-UHFFFAOYSA-N
rxn:5:198750:228207:223456,O=c1ccc(-c2cccc3cc(-c4cc(C5CC5)cnc4F)cnc23)n[nH]1,FIAFDVVMUPCHQI-UHFFFAOYSA-N
rxn:5:199082:223456:228013,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(F)c(C2CC2)c1,XXXZFPMYNKIXOC-UHFFFAOYSA-N
rxn:5:180876:223456:225486,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(-c2ccccc2)c1,OBJPGPRLTOBLEL-UHFFFAOYSA-N
rxn:5:180874:225817:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C(F)(F)F)c(C2CC2)c1,ICDVBABUNJRGHF-UHFFFAOYSA-N
rxn:5:182891:223456:227997,O=c1ccc(-c2cccc3c2CCC3c2cc(C3CC3)ccc2F)n[nH]1,PXMUJTKYBCGSEL-UHFFFAOYSA-N
rxn:5:179535:227283:223456,CC(C)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C2CC2)c1,GECYJCCPMTWBRL-UHFFFAOYSA-N
rxn:5:198685:223324:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(C)c2cn[nH]c2c1,RIZKLMCNHGRQRG-UHFFFAOYSA-N
rxn:5:182891:223456:227036,N#Cc1ccc(C2CC2)cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,PHFLWCSXQOKMMS-UHFFFAOYSA-N
rxn:5:194934:226924:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C)cc(C2CC2)c1C,GCJJHIROEUKFIC-UHFFFAOYSA-N
rxn:5:176556:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCC2CO2)cc(C#N)cc1C1CC1,KYGJAKQUFZXQRV-UHFFFAOYSA-N
rxn:5:182891:223456:226920,Cc1ccc(C(C)(C)C)cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,XFLIKZUCKWQTFY-UHFFFAOYSA-N
rxn:5:196765:228328:223456,CCOc1ccc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)c(F)n1,DADUPRBUGQJDBL-UHFFFAOYSA-N
rxn:5:180876:223456:225813,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(OC(C)C)c(F)c1C,AZTWBRSNKHDBAM-UHFFFAOYSA-N
rxn:4:220837:226994,CCCOc1ccc(C)cc1-c1c[nH]c2ncnc(C#N)c12,FGTLQCPCHVWUGJ-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:4:220837:227337,CC(C)Oc1ccc(F)cc1-c1c[nH]c2ncnc(C#N)c12,BMJJEAKORVTORY-UHFFFAOYSA-N
rxn:4:218139:224129,CN(C(=O)c1cccc(-c2cc3nn[nH]c3cc2Cl)c1)C1CCCCC1,GYIHKYCTOARPFD-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:4:217621:223922,CN(C(=O)c1cc(-c2cc(F)cc3c2nnn3C2CC2)ccc1Cl)C1CCCCC1,JODWOVBSCKIACA-UHFFFAOYSA-N
rxn:4:191767:227734,COc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2C)c(Cl)c1[N+](=O)[O-],ZBYRVXMXDDTKMI-UHFFFAOYSA-N
rxn:4:210460:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(C)c2c(Cl)c(C#N)cnc12,IBSDGKOKBKEQMC-UHFFFAOYSA-N
rxn:4:201252:229129,COC(=O)c1c(C#N)ccc(-c2cnc(C)cc2Cl)c1[N+](=O)[O-],QSWCFRBYPQEBFY-UHFFFAOYSA-N
rxn:4:218113:225938,FC(F)(F)c1cc(-c2cn3ncnc3cc2Cl)c(C2CC2)cn1,GZHRJEUMIQBWNR-UHFFFAOYSA-N
rxn:4:202905:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cnc(CC#N)c(C(F)(F)F)c2)ccc1Cl,GNWOTIBLVYAAJY-UHFFFAOYSA-N
rxn:4:178755:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)cc(C(=O)C(F)(F)F)c2)ccc1Cl,PPTNFVSWQBCMHN-UHFFFAOYSA-N
rxn:4:221609:228987,Cc1cc(C)cc(-c2cnc(OC3CCN(c4ncc(Cl)cn4)CC3)nc2)c1,QKJUJJCRALLRPH-UHFFFAOYSA-N
rxn:4:210264:225284,CC(C)Cc1cc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3c2)cnc1C(F)(F)F,INJOCAAPFHGFCH-UHFFFAOYSA-N
rxn:4:182958:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3c(cc2F)OCCC3=O)c1F,CFXZMXYZXVWUIB-UHFFFAOYSA-N
rxn:4:195563:224657,Cc1cc(-c2cccc(O[Si](C)(C)C(C)(C)C)c2F)ncc1C(F)F,SYAVNZLWXQRIBZ-UHFFFAOYSA-N
rxn:4:195161:226876,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(F)cc2OC(F)(F)F)c1,HZMZGSPBWBSEFL-UHFFFAOYSA-N
rxn:4:210458:227111,Cc1cc(C2CC2)cc(Cl)c1-c1c(C)ccc2c(Cl)c(C#N)cnc12,QBDGZSHMOVRSDP-UHFFFAOYSA-N
rxn:4:217536:224985,CCn1cc(-c2ccc(C3CC3)c(-n3cccn3)c2)c2ncnc(Cl)c21,NVCFAYKJBUOJQW-UHFFFAOYSA-N
rxn:4:195166:227576,CCOc1c(Cl)cc(F)cc1-c1cc(Cl)cc(F)c1[N+](=O)[O-],MKXFYUZAIWOCKU-UHFFFAOYSA-N
rxn:4:218227:224648,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc3c(Cl)ncnc3n2)c(Cl)c1,KRSOVEPRADGWLH-UHFFFAOYSA-N
rxn:4:188744:227583,CCOc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(Cl)c1F,XTMIBBJRHILJGL-UHFFFAOYSA-N
rxn:4:181228:223386,CC(=O)c1c(F)ccc(-c2cc(/C=N/O)ccc2Cl)c1Cl,XFXZMUHLHLBHBZ-FBCYGCLPSA-N
rxn:4:210458:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(C)ccc2c(Cl)c(C#N)cnc12,ZKHCRZLQCVQTNL-UHFFFAOYSA-N
rxn:4:198799:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc3c(Cl)ccnc3c2F)c1F,GUYUYSVDQLGBTC-UHFFFAOYSA-N
rxn:4:201252:228875,COC(=O)c1c(C#N)ccc(-c2ccnc(Cl)c2C#N)c1[N+](=O)[O-],CRDYHFWAOFXOEK-UHFFFAOYSA-N
rxn:4:191396:226336,N#CCc1c(F)c(Cl)cc(-c2cc(C#N)c(C3CC3)cc2Cl)c1F,MYYFIBNZOKLRPB-UHFFFAOYSA-N
rxn:4:210458:227100,Cc1cc(C2CC2)cc(F)c1-c1c(C)ccc2c(Cl)c(C#N)cnc12,VKLWECCRKJJHSP-UHFFFAOYSA-N
rxn:4:178745:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(F)ccc2C(=O)C(F)F)ccc1Cl,WELXDZOEQAIOSM-UHFFFAOYSA-N
rxn:4:218099:223920,CN(C(=O)c1ccc(-c2cc(Cl)c3[nH]nnc3c2)c(Cl)c1)C1CCCCC1,BBWKSHHXSCGWDU-UHFFFAOYSA-N
rxn:4:218227:225311,FC(F)(F)c1cc(-c2ccc3c(Cl)ncnc3n2)c(Cl)cc1C1CC1,IQKNOJWUYFMUNI-UHFFFAOYSA-N
rxn:4:191915:225815,CC(C#N)c1ccc(-c2ccc(C3CC3)cc2C(F)(F)F)cc1Cl,XRURVRQHTGCUIG-UHFFFAOYSA-N
rxn:4:211119:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2[nH]ncc2Cl)c1F,CTLQYCSBCAWWOA-UHFFFAOYSA-N
rxn:4:210107:226922,Cc1cc(C2CC2)cc(C)c1-c1c(F)ccc2c(Cl)c(C#N)cnc12,HRVOPMSOMRNHLE-UHFFFAOYSA-N
rxn:4:201298:224302,CCC(CC#N)c1cccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)n1,AJHHFHNFRAUVIY-UHFFFAOYSA-N
rxn:4:220564:226710,C[Si](C)(C)c1c(F)ccc(-c2n[nH]c([N+](=O)[O-])n2)c1F,SBYMZWHMLGGHDB-UHFFFAOYSA-N
rxn:4:217356:226352,Cc1cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(Cl)cc1OC(C)C,NAUGATWCLPNRPQ-UHFFFAOYSA-N
rxn:4:218220:227107,Cc1cc(-c2cc3[nH]n[n+]([O-])c3cc2F)c(F)c(C2CC2)c1,KHHQQLBWPPDLOT-UHFFFAOYSA-N
rxn:4:201252:229096,COC(=O)c1c(C#N)ccc(-c2cc(C)cnc2Cl)c1[N+](=O)[O-],GBPUGOIGXPKQAX-UHFFFAOYSA-N
rxn:4:210458:227101,Cc1cc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)c(Cl)cc1C1CC1,YUDSZIJMHUCOBJ-UHFFFAOYSA-N
rxn:4:220564:227946,CC(C)(C)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cn1,ZRLJLCYLHXKGHO-UHFFFAOYSA-N
rxn:2:141847:128462,Cc1ccc(CCCC(Nn2cnnn2)C(C)C)cc1C(C)(C)C,PYUNOPBVDLFJQP-UHFFFAOYSA-N
rxn:2:138879:170016,Cc1nc2c(NC(C)c3ccc(C)c(-c4cnc(OCC(C)C)c(C)c4)c3)n[nH]c(=O)n2n1,GYBSQWMJLSXRPI-UHFFFAOYSA-N
rxn:2:147486:147392,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc2c(c1)n(C)c(=O)n2C,XTXOSAXFDWHERO-UHFFFAOYSA-N
rxn:2:147486:156925,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,PSFHQIHKYSUXOZ-UHFFFAOYSA-N
rxn:2:138879:163229,Cc1cncc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)c1,BVAPEWSFWQQHAG-UHFFFAOYSA-N
rxn:2:138879:171925,Cc1nc2c(NC(C)c3c(C)cc(-c4cccc(C)c4C)cc3C)n[nH]c(=O)n2n1,GSHLDSQVIFHSCI-UHFFFAOYSA-N
rxn:2:138879:162371,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cn[nH]c1C(C)C,BXJDLDJRNLVIBM-UHFFFAOYSA-N
rxn:2:120516:144061,Cn1c(NC2CCc3cc(-c4ccc5cc[nH]c5c4)ccc3C2)c(N=O)c(=O)[nH]c1=O,RWOVOZMFPUZRKO-UHFFFAOYSA-N
rxn:2:138879:172407,Cc1nc2c(NC(C)c3c(C)cc(-c4ccnc(C)c4C)cc3C)n[nH]c(=O)n2n1,ZMGIPURVAMBCON-UHFFFAOYSA-N
rxn:2:147486:167935,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc2)c(OC)c1,DNGGJJSNPSTNQE-UHFFFAOYSA-N
rxn:2:138879:142090,CCc1cccc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c1,JRUWPGHKXRFUOI-UHFFFAOYSA-N
rxn:2:153842:114668,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C3CCCC3)ccn2)cc1,MWYNVRIESGWRLQ-UHFFFAOYSA-N
rxn:2:68063:171835,CCC(Nc1n[nH]c(=O)n1CC)c1ccc(-c2cc(C)ccc2OC)cc1C,YNECVSKQEUGPJA-UHFFFAOYSA-N
rxn:2:153842:81248,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2cc(C)n3CC(C)(C)N(C)C)cc1,RVKTUHXPMVWRPR-UHFFFAOYSA-N
rxn:2:68063:117307,CCn1c(NC(C)c2cc(C)ccc2OCC2CC2)n[nH]c1=O,OEMIPBOXOZEBEV-UHFFFAOYSA-N
rxn:2:138879:169923,Cc1nc2c(NC(C)c3ccc(C)c(-c4cc5cn[nH]c5cc4C)c3)n[nH]c(=O)n2n1,DUBOQMCEHOTLRK-UHFFFAOYSA-N
rxn:2:138879:144188,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2cc[nH]c2c1,VZIPLPZCEJGHBI-UHFFFAOYSA-N
rxn:2:138879:170421,Cc1nc2c(NC(C)c3c[nH]c4ccc(-c5ccc6[nH]ncc6c5C)cc34)n[nH]c(=O)n2n1,VQRZDDLFNZNURK-UHFFFAOYSA-N
rxn:2:138879:162321,CCCCc1ccc(-n2nc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(=O)cc2C)cc1,PIFHRAFJHWZCQN-UHFFFAOYSA-N
rxn:2:148549:102564,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(c1cn[nH]c1)C1CC1,SJJJMYWNTJUPPY-UHFFFAOYSA-N
rxn:2:153842:120808,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ncc(C3CC3)cc2C)cc1,RISTTZOQWBJBQC-UHFFFAOYSA-N
rxn:2:120516:161210,Cn1c(NC2CCc3cc(-c4cnc5[nH]ccc5c4)ccc3C2)c(N=O)c(=O)[nH]c1=O,QOEQGIZOVCGAEX-UHFFFAOYSA-N
rxn:2:143189:169656,Cc1ccc(C(C)Nc2nc3c(ncn3N=O)c(=O)[nH]2)cc1-c1cccc(C2CC2)c1,GHYQAJZKVCXCNW-UHFFFAOYSA-N
rxn:2:138879:158469,Cc1nc2c(NC(C)c3cccc(-c4ccc5cn[nH]c5c4)c3C)n[nH]c(=O)n2n1,ZEHVMLDPRAXOSZ-UHFFFAOYSA-N
rxn:2:138879:172905,CCCCc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cc1,HFXCELSXNYFBEG-UHFFFAOYSA-N
rxn:2:138879:163049,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc(N5CCOCC5)nc4)c3)n[nH]c(=O)n2n1,PWDNLJWDRYOUFL-UHFFFAOYSA-N
rxn:2:147486:149352,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc2ccn(C(C)C)c2n1,BNQKVCUNUQIDRX-UHFFFAOYSA-N
rxn:2:153842:126794,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(C3(F)CC3)c2)cc1,IGUNLXWGMZWQPE-UHFFFAOYSA-N
rxn:2:138879:156482,Cc1nc2c(NC(C)c3oc4c(C)c(C)ccc4c3C)n[nH]c(=O)n2n1,LSYRLMNIMZEOPJ-UHFFFAOYSA-N
rxn:2:146530:131807,CC(Nc1cc(=O)[nH]c(Cc2ccccc2)n1)c1cccc(-c2cn[nH]c2)c1,QJEFWFPMWMYHOV-UHFFFAOYSA-N
rxn:2:153842:140084,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C3CCC3)ccn2)cc1,ZKANJRLPVIAJCW-UHFFFAOYSA-N
rxn:2:138879:153360,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2ccc(OC(C)=O)cc2)c1,SSHCYGKLAGROFG-UHFFFAOYSA-N
rxn:2:93644:96368,CC1CCC(C)c2cc(C(C)Nc3cn[nH]n3)ccc21,WZHYUHUDAIBAQB-UHFFFAOYSA-N
rxn:2:138879:149975,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2nn(C)c(C)c2c1,ZTBOXNPQKLMHCO-UHFFFAOYSA-N
rxn:2:153842:119868,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC3(CCC[C@@H](F)C3)C2)cc1,YBGLXVUYZRGHEV-BWDFOLQRSA-N
rxn:2:138879:132178,Cc1cc(C)cc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CC2)c1,NBJNNLKHSGMULN-UHFFFAOYSA-N
rxn:2:138879:143701,CCCc1c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)oc2ccc(C)cc12,KDXPOCLKIMWMOB-UHFFFAOYSA-N
rxn:5:199060:226854:228711,COc1ccc(F)c(-c2ccnc3cc(-c4cc(C)cnc4C#N)c(C)cc23)c1[N+](=O)[O-],TXSSNUADXQGCQW-UHFFFAOYSA-N
rxn:5:195790:223456:228892,N#Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)cc(F)n1,CLKTUGZQVVAKGJ-UHFFFAOYSA-N
rxn:5:178616:226181:228719,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(C#N)ncc2C)o1,KJCBDPAKCFQPOP-UHFFFAOYSA-N
rxn:5:198230:226924:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C)c(C)c(C2CC2)c1,PYNKGDLYKAOBPS-UHFFFAOYSA-N
rxn:5:181957:229112:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(=O)n(C)c2)cc1,BPUOWWNKNCYOOE-UHFFFAOYSA-N
rxn:5:194934:228412:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(OC)c(F)cc1F,SPVJKXYKCBYBCW-UHFFFAOYSA-N
rxn:5:195299:227107:223456,COc1cc(-c2cc(C)cc(C3CC3)c2F)cnc1-c1ccc(=O)[nH]n1,HAOUTJMFMPNWQP-UHFFFAOYSA-N
rxn:5:194936:223456:227100,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(C)cc(C2CC2)cc1F,XLJUSKMCSSWJKZ-UHFFFAOYSA-N
rxn:5:191339:227036:223456,N#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1C#N,BPXJTJLDZNLVQD-UHFFFAOYSA-N
rxn:5:198248:227515:227034,Cc1nccc(-c2cc(OC(C)C)cnc2F)c1-c1c(C#N)cccc1C1CC1,GNZVDCLVQZFHRB-UHFFFAOYSA-N
rxn:5:179184:223456:226349,CC(C)(C)Oc1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2OC2CC2)c1,NZJMVKFNPMUHJO-UHFFFAOYSA-N
rxn:5:178712:223456:227106,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)c(C)cc1F,IUZIRCQQSJAYQB-UHFFFAOYSA-N
rxn:5:194934:227713:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC(F)F,SRICNHNNXJWPBJ-UHFFFAOYSA-N
rxn:5:198248:226360:227034,Cc1nccc(-c2cccc(-c3ccnn3C)c2)c1-c1c(C#N)cccc1C1CC1,DUPKWEZQBPYRJX-UHFFFAOYSA-N
rxn:5:198685:223149:223456,CCOc1cc2cn[nH]c2cc1-c1cc2nc(-c3ccc(=O)[nH]n3)oc2cc1C,VMSGFMGQXRDIMU-UHFFFAOYSA-N
rxn:5:181284:226710:223456,CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(F)c([Si](C)(C)C)c2F)c1,SCAOYCQKWVLUCZ-UHFFFAOYSA-N
rxn:5:197413:226854:228840,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1c(F)ccc(F)c1C,SFKKUKUGWYWWAR-UHFFFAOYSA-N
rxn:5:198630:223456:228590,Cc1cccc(-c2cnc3cc(-c4ccc(=O)[nH]n4)ccc3c2)c1C#N,BMYZGCATHKWERV-UHFFFAOYSA-N
rxn:5:198685:223243:223456,COc1cc2cn[nH]c2cc1-c1cc2nc(-c3ccc(=O)[nH]n3)oc2cc1C,UQYXTNOSHHLSMV-UHFFFAOYSA-N
rxn:5:198638:228207:223456,O=c1ccc(-c2ccc3ccc(-c4cc(C5CC5)cnc4F)cc3n2)n[nH]1,ANMDPTDAJYDAQS-UHFFFAOYSA-N
rxn:5:182891:223456:226078,COc1cc2ccccc2cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,XWGNHZSTNFPGSW-UHFFFAOYSA-N
rxn:5:182891:223456:227713,O=c1ccc(-c2cccc3c2CCC3c2cc(F)ccc2OC(F)F)n[nH]1,PQAHFMLCZAWJEL-UHFFFAOYSA-N
rxn:5:182891:228069:223456,O=c1ccc(C2CCc3c(-c4ccc(F)c5ccoc45)cccc32)n[nH]1,ZRRRVBRAKJAEEG-UHFFFAOYSA-N
rxn:5:183061:223144:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCC(O)C3)cc2)C1=O,MEMCSAKBSNQPEI-UHFFFAOYSA-N
rxn:5:182891:223456:227151,Cc1cc2cnn(C)c2cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,NYAFTIGEEGDSDW-UHFFFAOYSA-N
rxn:5:196679:226320:223456,N#CC1(c2ccc(F)c(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)CC1,BEOAWQJBTYBTBN-UHFFFAOYSA-N
rxn:5:199055:227988:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3cccc(C4CC4)c3F)ccc12,HLABLMNOXHMAQZ-UHFFFAOYSA-N
rxn:5:195790:223456:225816,O=c1ccc(-c2cc(C3CC3)c(-c3cc(C4CC4)ccc3C(F)(F)F)cn2)n[nH]1,PGVHMPRUAGEZFF-UHFFFAOYSA-N
rxn:5:180876:223456:227808,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)CCCC2,PSXXGWUWKYSPCY-UHFFFAOYSA-N
rxn:5:198672:223456:228763,CCc1c(F)cncc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,DYBWJHWNZPXOKK-UHFFFAOYSA-N
rxn:5:182891:223456:226349,CC(C)(C)Oc1cc(F)cc(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c1,OUVMUZNCVSKCJG-UHFFFAOYSA-N
rxn:5:182849:226349:223456,CC(C)(C)Oc1cc(F)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2C(=O)CC3)c1,VODABSMBKWMLAO-UHFFFAOYSA-N
rxn:5:178711:223456:228073,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc2ccoc12,PPDIPBWGIBAQGH-UHFFFAOYSA-N
rxn:5:188957:223234:227115,Cc1cc(-c2cc(OCC(C)C)c(-c3ccc(-c4ncc[nH]4)cc3)cn2)c(F)cc1C1CC1,PCQVGVGRQYSDJO-UHFFFAOYSA-N
rxn:5:180874:226326:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CC2)c1F,HPVZYFCHFHKUCX-UHFFFAOYSA-N
rxn:5:194934:227876:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)oc2ccccc12,JNRKKMVQKLJQBO-UHFFFAOYSA-N
rxn:5:194934:228416:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)cc(F)cc1OC,YQUXVYPIELJDLG-UHFFFAOYSA-N
rxn:5:188721:226134:223456,Cc1c(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)cc(C#N)cc1C1CC1,FSQUXOINHKSMMY-UHFFFAOYSA-N
rxn:5:194934:227107:228469,C#Cc1nc(-c2cc([N+](=O)[O-])cnc2C)ccc1-c1cc(C)cc(C2CC2)c1F,HIXPQPXGGLRJOZ-UHFFFAOYSA-N
rxn:5:182892:228073:223456,O=c1ccc(C2CCc3cc(-c4c(F)ccc5ccoc45)ccc32)n[nH]1,RCHXZFZNCINZGX-UHFFFAOYSA-N
rxn:5:198655:226854:227568,COc1cc(F)c(-c2ccc3c(-c4c(F)ccc(OC)c4[N+](=O)[O-])ccnc3c2)c(OC)c1,DJBUCWKGLXFAOD-UHFFFAOYSA-N
rxn:5:198685:227988:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cccc(C2CC2)c1F,GABLDQPRIYYZTA-UHFFFAOYSA-N
rxn:5:194934:227027:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccccc1C1(C#N)CC1,IQOJLDHQXNVPJC-UHFFFAOYSA-N
rxn:5:198415:223456:227036,N#Cc1ccc(C2CC2)cc1-c1ncc(-c2ccc(=O)[nH]n2)c2occc12,DBNCIBSLQBEDLV-UHFFFAOYSA-N
rxn:5:196333:223456:228234,O=c1ccc(-c2ccc(-c3cccc(-c4c(C5CC5)ccnc4F)c3)cn2)n[nH]1,OXJYFFHYPPYYOV-UHFFFAOYSA-N
rxn:5:182222:223456:227036,COc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(C2CC2)ccc1C#N,SYZRCALBGKBGMT-UHFFFAOYSA-N
rxn:5:180141:223335:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(F)ccc3[nH]ccc23)cc1,NGOYEIMJJZPKLD-UHFFFAOYSA-N
rxn:5:178712:223456:227949,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C#N)c(C)c1,ZWGGFRODBAOZGI-UHFFFAOYSA-N
rxn:5:181957:223112:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C(C)C)ccc3[nH]ncc23)cc1,VZUVTDKIJWAYOV-UHFFFAOYSA-N
rxn:5:196765:223346:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc2c(c1)CNC2=O,CKLQREJFSJCRMG-UHFFFAOYSA-N
rxn:5:198280:226854:229281,COc1ccc(F)c(-c2cc(-c3cnc(F)cn3)cnc2C)c1[N+](=O)[O-],ZFSQCUVTTVAEJD-UHFFFAOYSA-N
rxn:5:195525:228069:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1ccc(F)c2ccoc12,IFRRAPBDUSMSCS-UHFFFAOYSA-N
rxn:5:195609:227107:223248,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(C)cc2[N+](=O)[O-])c(F)c(C2CC2)c1,BNJHYONVDJKAKZ-UHFFFAOYSA-N
rxn:5:198435:227831:223456,CCc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)cc1C,LUARXDATRGYRSB-UHFFFAOYSA-N
rxn:5:195924:223456:227283,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc(C2CC2)n1,MPLGREMDDPZTAX-UHFFFAOYSA-N
rxn:5:182638:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccoc23)c1F,QCFZXROMFZBDDW-UHFFFAOYSA-N
rxn:5:178616:226676:228308,CCOc1ncc(-c2oc(C(=O)OC)cc2-c2ccc(-n3cccn3)cc2F)c(C)n1,LGTTZCKQYXXSEU-UHFFFAOYSA-N
rxn:5:182891:223456:225419,CCOc1cc2ccccc2cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,BFVHZEPDUFAICH-UHFFFAOYSA-N
rxn:5:181409:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)cc(C2CC2)c1,YGUQDARKBUNYPD-UHFFFAOYSA-N
rxn:5:194950:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)c1F,UKWGNMWYLOSMGX-UHFFFAOYSA-N
rxn:5:199076:227107:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c3ccc(C)cc23)c(F)c(C2CC2)c1,GCSCZJYEBZWGEV-UHFFFAOYSA-N
rxn:5:183061:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)cc(C#N)cc1C1CC1,LKEXBMCTMXJVCY-UHFFFAOYSA-N
rxn:5:195525:226917:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C)cc(C(C)(C)C)c1,DPMNRTLMFJSRIY-UHFFFAOYSA-N
rxn:5:180876:223456:225934,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C(F)(F)F)c(C2CC2)c1,AIYSEIORUXOOPM-UHFFFAOYSA-N
rxn:5:180876:223456:225872,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(N2CCCC2)c1,AVKAYILTANSDJC-UHFFFAOYSA-N
rxn:5:182898:223456:225934,O=c1ccc(-c2cc3c(c(-c4cnc(C(F)(F)F)c(C5CC5)c4)c2)CCC3)n[nH]1,XKSLZNWFPCTHIU-UHFFFAOYSA-N
rxn:5:195924:223456:227106,Cc1cc(F)c(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc1C1CC1,FFILVUWWDZDQJQ-UHFFFAOYSA-N
rxn:5:194934:226134:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C#N)cc(C2CC2)c1C,YCDPAZUROFSVJY-UHFFFAOYSA-N
rxn:5:180876:223456:227984,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C)c1C,KDXADYNGXGCMJE-UHFFFAOYSA-N
rxn:5:183061:227124:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C(C)(C)C)cc2F)C1=O,NMCBSURGXANCNX-UHFFFAOYSA-N
rxn:5:194934:228590:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C)c1C#N,QDKRAIRSAWJVHU-UHFFFAOYSA-N
rxn:5:181411:226351:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)cc(OC(C)C)c1F,UPJLRTIOWDALJH-UHFFFAOYSA-N
rxn:5:194941:225816:223456,N#Cc1ccc(-c2cc(C3CC3)ccc2C(F)(F)F)cc1-c1ccc(=O)[nH]n1,ISWOHYXOOSHLHZ-UHFFFAOYSA-N
rxn:5:198280:226854:223375,COc1ccc(F)c(-c2cc(-c3cc(F)cc4[nH]ncc34)cnc2C)c1[N+](=O)[O-],CCTYQVMVINVWNC-UHFFFAOYSA-N
rxn:5:181957:228374:223456,Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1,FMQCHQSPQWLICP-UHFFFAOYSA-N
rxn:5:181411:225934:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3cnc(C(F)(F)F)c(C4CC4)c3)c2)n[nH]1,ASJXTORLROCHIT-UHFFFAOYSA-N
rxn:5:197453:223456:223319,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cc(C)c2[nH]ncc2c1,QNQFCENCCBVGSN-UHFFFAOYSA-N
rxn:5:180880:228165:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(OCC)ccc2F)c1,MFBSVKPERXKOSA-UHFFFAOYSA-N
rxn:5:188408:223456:226191,CC(C#N)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CCCC2)ccc1F,OZQPZNUKDOUPTP-UHFFFAOYSA-N
rxn:4:195169:226259,CCCCOc1ccc(-c2c(F)cc(Cl)cc2[N+](=O)[O-])cc1Cl,QRAUOICQPINKOT-UHFFFAOYSA-N
rxn:4:218098:227472,CCCOc1ncc(Cl)cc1-c1cnc2cncc(Cl)n12,ARDUXXLHLSHNNL-UHFFFAOYSA-N
rxn:4:220564:225601,N#CC1(c2ccc(-c3n[nH]c([N+](=O)[O-])n3)c(F)c2)CCC1,YRTTXLIUTOHBJF-UHFFFAOYSA-N
rxn:4:217356:222770,O=C(NC1CCCC1)c1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1Cl,FOMRCYDXMULJMO-UHFFFAOYSA-N
rxn:4:218007:223957,CC(C)(C)[Si](C)(C)OCc1c(F)cc(-c2cccc3[nH]nnc23)cc1F,GHQJZWWPTJYJLT-UHFFFAOYSA-N
rxn:4:176483:226043,COc1c(F)cc(Cl)c(-c2ccc(CC(=O)C(F)(F)F)cc2)c1[N+](=O)[O-],OVSLAQYQGZBQMC-UHFFFAOYSA-N
rxn:4:218160:223957,CC(C)(C)[Si](C)(C)OCc1c(F)cc(-c2c(F)ccc3[nH]nnc23)cc1F,VYFBBKJPMHNOAC-UHFFFAOYSA-N
rxn:4:210458:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(C)ccc2c(Cl)c(C#N)cnc12,GKQBPDAEBSZFTP-UHFFFAOYSA-N
rxn:4:210458:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1c(C)ccc2c(Cl)c(C#N)cnc12,GVJZPHVYVLJYGO-UHFFFAOYSA-N
rxn:4:217799:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(F)cc3c2nnn3C2CCCC2)ccc1Cl,CRFCGBFYWYMFMH-UHFFFAOYSA-N
rxn:4:210458:227115,Cc1cc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)c(F)cc1C1CC1,FCRQBDPPRWDRIH-UHFFFAOYSA-N
rxn:4:218220:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cc3[nH]n[n+]([O-])c3cc2F)c1F,OHRDGDHYRDZGIX-UHFFFAOYSA-N
rxn:4:217362:226601,CC(C)Oc1ccc(F)c(F)c1-c1c([N+](=O)[O-])ccc2n[nH]c(Cl)c12,HHCJTWJDGWCERO-UHFFFAOYSA-N
rxn:4:210209:226043,COc1c(F)cc(Cl)c(-c2cc(OC)c3c(Cl)cnn3c2)c1[N+](=O)[O-],YSWMJMGRBNRBAR-UHFFFAOYSA-N
rxn:4:210458:227120,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(C2CCC2)cc1F,JJHRYJRDLUDPJM-UHFFFAOYSA-N
rxn:4:210460:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(C)c2c(Cl)c(C#N)cnc12,YBIKCWZEERHBDT-UHFFFAOYSA-N
rxn:4:201252:229104,COC(=O)c1c(C#N)ccc(-c2ccc(C)nc2Cl)c1[N+](=O)[O-],IFUPECWMJBEOLN-UHFFFAOYSA-N
rxn:4:202847:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(CC#N)c2C#N)c1F,LLVDPRKCZFZARG-UHFFFAOYSA-N
rxn:4:178324:223282,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(F)c(Cl)c3[nH]ncc23)c1F,JLRAZNGKGAYSIF-UHFFFAOYSA-N
rxn:4:218147:225311,Fc1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)c2ncnn2c1,SGQVNUCZPRUYSG-UHFFFAOYSA-N
rxn:4:205013:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cnc(CC#N)c(Cl)c1,GGPCANOPVFJNIX-UHFFFAOYSA-N
rxn:4:210458:226132,Cc1cc(C2(C#N)CC2)ccc1-c1c(C)ccc2c(Cl)c(C#N)cnc12,LVNBXFGTJYDNPC-UHFFFAOYSA-N
rxn:4:188744:228169,CCOc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)cc1Cl,DZVXMNJDSULUMW-UHFFFAOYSA-N
rxn:4:201252:229099,COC(=O)c1c(C#N)ccc(-c2c(C)ccnc2F)c1[N+](=O)[O-],WUZVWTZZNOTWMJ-UHFFFAOYSA-N
rxn:4:217478:228622,CCc1cc(F)ccc1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,WLHGUJWUBSKZRU-UHFFFAOYSA-N
rxn:4:196031:224652,Cc1cc(C)c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C#N,IKODEVOMMDVQGB-UHFFFAOYSA-N
rxn:4:176563:227798,CCC(=O)Oc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1Cl,LQTOJVCRXXXSIO-UHFFFAOYSA-N
rxn:4:208378:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ncn(C3CC3)c2F)c1F,VVZUHCSWZMZYGN-UHFFFAOYSA-N
rxn:4:191915:227445,CC(C#N)c1ccc(-c2cnc(Cl)c(C3CCC3)c2)cc1Cl,ADLKLBLNCQUPLQ-UHFFFAOYSA-N
rxn:4:207280:226336,CCOc1cc2cn[nH]c2cc1-c1cc(C#N)c(C2CC2)cc1Cl,QRRCVSZGBLGYLI-UHFFFAOYSA-N
rxn:4:183128:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3c(cc2F)OCCCC3=O)c1F,BXNSBJBUBJYTLI-UHFFFAOYSA-N
rxn:4:217296:227041,CCOc1cc(C)c(-c2cc(Cl)c3c(C#N)n[nH]c3c2)cc1C,GTDVETMNFJDZOA-UHFFFAOYSA-N
rxn:4:188596:228885,CCOc1c(-c2cnc(C#N)c(F)c2)cc(Cl)cc1[N+](=O)[O-],PKGOZTWSSZMDCD-UHFFFAOYSA-N
rxn:4:221891:227101,Cc1cc(-c2cnc(N=[N+]=[N-])c3[nH]ccc23)c(Cl)cc1C1CC1,DIBHGACRYNAMCZ-UHFFFAOYSA-N
rxn:4:210460:227101,Cc1cc(-c2ccc(C)c3c(Cl)c(C#N)cnc23)c(Cl)cc1C1CC1,LKQWTTNYGQMZEL-UHFFFAOYSA-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:4:218220:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3[nH]n[n+]([O-])c3cc2F)c1F,RTPDUDWEKVGZRD-UHFFFAOYSA-N
rxn:4:195161:226859,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)cc2Cl)c1,IBAZMEIEVILZCS-UHFFFAOYSA-N
rxn:4:221892:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c[nH]c2c(N=[N+]=[N-])nccc12,WGOXCNPPWCTKJV-UHFFFAOYSA-N
rxn:4:221892:227994,CC(C)c1ccc(Cl)c(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c1,GWJCBXDEZHVDEV-UHFFFAOYSA-N
rxn:4:189208:228959,O=C(ON1C(=O)CCC1=O)c1ccc(-c2c(F)ccc(F)c2Cl)cc1Cl,OEHAZTZZESENJF-UHFFFAOYSA-N
rxn:4:219798:227550,CCOc1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c(F)c1Cl,WNWRUROOGZYCGD-UHFFFAOYSA-N
rxn:1:62688:18907,OC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,CLFBAHIORUZRHX-UHFFFAOYSA-N
rxn:1:62314:5997,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cn4ccc(I)n4)nn3)O[C@H]1C2,XLQKSXFVFIJGCG-RRVGISBRSA-N
rxn:1:49100:7439,CCOC(C#N)Cn1cc([Si](C)(C)CCCCl)nn1,IRSXHCOAPGCMSP-UHFFFAOYSA-N
rxn:1:62688:27022,O=Cc1c(Cl)ncnc1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,QZNDRTGMVPIJOO-UHFFFAOYSA-N
rxn:1:59853:2788,C[C@@H]1CNC[C@@H]1n1cc(-c2cc(Br)cc(Br)c2O)nn1,UTCPQPRFBRRKGS-KRTXAFLBSA-N
rxn:1:61587:3168,Oc1c(F)cc(Br)cc1-c1cn(C(CBr)C2CCCC2)nn1,HBULRWQXMQBSLE-UHFFFAOYSA-N
rxn:1:40963:8693,C[Si](C)(CCCI)c1cn(CC2(C#N)CCCC2)nn1,AWCSTAUAFVINQL-UHFFFAOYSA-N
rxn:1:59931:4417,O=C(Cc1cn(-c2ccc(Br)c(Cl)c2Cl)nn1)C1CC1,GFROZFPFFHNWOS-UHFFFAOYSA-N
rxn:1:62688:35112,CC(OCc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)O,NFNGETVUFNOLEH-UHFFFAOYSA-N
rxn:1:43688:12243,COc1cc(Cl)c(-c2cn(CC#Cc3nc(Cl)ccc3O)nn2)cc1Cl,KEGFTIPIXPWNAN-UHFFFAOYSA-N
rxn:1:62688:28381,COC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,GNOJMHGDACEVDC-UHFFFAOYSA-N
rxn:1:62688:7629,O=c1c(=O)n(N2CCOCC2)ccn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,PKHHRCFRIOQFAN-UHFFFAOYSA-N
rxn:1:60379:23629,CC(c1cn(CC2(F)CCNC2)nn1)n1cc(I)cn1,NEGYAMBQBWXNHF-UHFFFAOYSA-N
rxn:1:42376:38973,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(I)cc3)nn2)n1,LUOFLDWTMYGNFI-UHFFFAOYSA-N
rxn:1:41711:7802,O[C@@H]1CCC[C@H]1c1cn(-c2ccc(I)cc2Br)nn1,PJKQUKJOCHYTEI-TVQRCGJNSA-N
rxn:1:62649:5997,O=c1[nH]ncc(-n2cc(Cn3ccc(I)n3)nn2)c1Br,VUMMLFODWOCNIP-UHFFFAOYSA-N
rxn:1:62688:1266,CC(Nc1cncc(C(=O)O)n1)c1cn(-c2cc(I)cc(I)c2I)nn1,OFMBYMIRZNJULB-UHFFFAOYSA-N
rxn:1:62688:39544,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCOC1=O,PMQMOJDJGYOPAZ-UHFFFAOYSA-N
rxn:1:62649:586,O=c1[nH]ncc(-n2cc(B(O)O)nn2)c1Br,OIIFLQCQPZARTO-UHFFFAOYSA-N
rxn:1:49433:2779,Oc1c(Br)cccc1-c1cn(C2(CI)CNC2)nn1,QOGCYTUSJYEWTE-UHFFFAOYSA-N
rxn:1:47638:18240,O=c1[nH]ncc(-n2cc(Cn3ncc(C4CC4)c3I)nn2)c1Cl,RFJFSEWVROFYKB-UHFFFAOYSA-N
rxn:1:42423:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(Cl)cc3O)nn2)C1,GPASVGCYSOLJLC-UHFFFAOYSA-N
rxn:1:62688:7060,CCN1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)OC1=O,HXFJHHCGAPYCSU-UHFFFAOYSA-N
rxn:1:62688:27001,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1nnc(Cl)cc1Br,CGQZEZHLNBTGDW-UHFFFAOYSA-N
rxn:1:62688:4876,N[C@@H](Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1nnc(C(Cl)=C(Cl)C=O)o1,HLKUEEUKNRKXQZ-JTQLQIEISA-N
rxn:1:59847:11688,OC1CCCC1Cc1cn([C@@H]2CCCCC[C@H]2I)nn1,ULYZSRISIBVVTK-INTODGSJSA-N
rxn:1:62688:264,O=C(O)c1cccc(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c1,UQFUUOPSHAQMJE-UHFFFAOYSA-N
rxn:1:62688:23205,O[C@H]1CCC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,SHIKQNIDVGCYSE-UFBFGSQYSA-N
rxn:1:59856:2763,C[C@@H]1CNC[C@H]1n1cc(-c2cc(Cl)cc(Br)c2O)nn1,WTTPCESUTKBCLL-JMCQJSRRSA-N
rxn:1:41718:28587,Brc1ccc(I)c(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)c1,PAVAPHPDBTWUOU-UHFFFAOYSA-N
rxn:1:49433:39388,Brc1cnn(Cc2cn(C3(CI)CNC3)nn2)c1,KVIGNWQUENUQBA-UHFFFAOYSA-N
rxn:1:52703:39921,O=Cc1cc(Cl)cc(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)c1O,XNHOHISUOPPSGK-UHFFFAOYSA-N
rxn:1:62688:18812,CC(C1CCC1)n1nccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,PFYALIZPHQISPZ-UHFFFAOYSA-N
rxn:1:62688:2102,O=C(CC1CCCNC1)c1cn(-c2cc(I)cc(I)c2I)nn1,NKGXWBKLNDQQAM-UHFFFAOYSA-N
rxn:1:62688:2150,NC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)C1CCC1,PBVVTASASINDBH-UHFFFAOYSA-N
rxn:1:59856:23629,CC(c1cn([C@@H]2CNC[C@H]2C)nn1)n1cc(I)cn1,VSVNBTWPMLWAOI-YKXYSFTHSA-N
rxn:1:62688:28236,O=CCC1(CCc2cn(-c3cc(I)cc(I)c3I)nn2)N=N1,UTTPCJPTIFZNFS-UHFFFAOYSA-N
rxn:1:62688:39023,N#CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,GCYHECNGHFTQGT-UHFFFAOYSA-N
rxn:3:59820:3297:137857,CC1(c2cn(-c3cc(C(=O)NC(c4ccco4)C4CCCCCC4)cc(C(F)(F)F)c3)nn2)CCC1,LZJMBJVDIWMXFW-UHFFFAOYSA-N
rxn:3:59820:17561:142033,CCc1cc(-c2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)nn1-c1ccccc1C,RSDXAKNQGQNZIX-UHFFFAOYSA-N
rxn:3:43543:12229:113646,CCONC(=O)c1cc(C#CCn2cc(C34CC(C3)C4)nn2)cc(C(F)(F)F)c1,DHNAFKHWPBXZHI-UHFFFAOYSA-N
rxn:3:60580:1154:105352,C=CC[C@@H](C(=O)N[C@@H](C)CC1CC1)n1cc(-c2cccc(C)c2F)nn1,QMSBUQADNAAHHT-KSSFIOAISA-N
rxn:3:60582:38333:78910,C=CC[C@H](C(=O)N[C@H](C)C1CCCC1)n1cc(-c2cccc(F)c2)nn1,LWFXVSATBCIEED-AUUYWEPGSA-N
rxn:3:60580:2890:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cccc(F)c2C)nn1,FQKRTYNMHQTSOM-POAQFYNOSA-N
rxn:3:60580:38333:79117,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1C)C1CC1)n1cc(-c2cccc(F)c2)nn1,GUORQYHTMJBVLG-XZOQPEGZSA-N
rxn:3:59820:39087:71234,COc1cc2c(cc1C)OCC[C@H]2NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,NKBRJHXFOITPRP-LJQANCHMSA-N
rxn:3:60580:38590:129658,C=CC[C@@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,FMKQMUBOYAZTPG-KRWDZBQOSA-N
rxn:3:41420:23824:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)n3ccnc3)nn2)c(C(F)(F)F)c1,AQZPZTZZWYHNRZ-UHFFFAOYSA-N
rxn:3:41420:6549:142033,CONC(=O)c1ccc(C=CCn2cc(CC(C)(C)C#N)nn2)c(C(F)(F)F)c1,WHEUUXCNMROQRA-UHFFFAOYSA-N
rxn:3:60338:32622:72940,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-FUHWJXTLSA-N
rxn:3:59820:3297:113646,CCONC(=O)c1cc(-n2cc(C3(C)CCC3)nn2)cc(C(F)(F)F)c1,INBLIPXCKFCUES-UHFFFAOYSA-N
rxn:3:60582:881:122949,C=CC[C@H](C(=O)NC1CCC1(C)C)n1cc(-c2cc(C)cc(F)c2)nn1,UWFOWADZVIVCAV-QNSVNVJESA-N
rxn:3:41420:38971:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)c3ccccc3)nn2)c(C(F)(F)F)c1,YFCPQXCFUMMSMW-UHFFFAOYSA-N
rxn:3:60582:38333:92508,C=CC[C@H](C(=O)NC1(c2ccccc2)CC2(CC2)C1)n1cc(-c2cccc(F)c2)nn1,KTTLNDCLNSCXFM-JOCHJYFZSA-N
rxn:3:60582:881:66066,C=CC[C@H](C(=O)N[C@@H]1CC12CCCC2)n1cc(-c2cc(C)cc(F)c2)nn1,LBVSLZPYCWZPMI-RTBURBONSA-N
rxn:3:60580:38892:100655,C=CC[C@@H](C(=O)N[C@@H](c1cccc(C)c1)C1CC1)n1cc(-c2ccc(F)cc2F)nn1,WYAYWDQTEXQGTQ-XZOQPEGZSA-N
rxn:3:60338:32621:77853,CC(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-PYUWXLGESA-N
rxn:3:60580:38333:133501,C=CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1)n1cc(-c2cccc(F)c2)nn1,SVANGEINLAXGJL-IRLDBZIGSA-N
rxn:3:60338:32621:87574,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-AEFFLSMTSA-N
rxn:3:60580:38333:88084,C=CC[C@@H](C(=O)N[C@H](c1ccc(C)cc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,WACUGUSFBRNLNT-XZOQPEGZSA-N
rxn:3:60582:881:133273,C=CC[C@H](C(=O)NCC1(CC)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,YYPTVVJZVKORSH-GOSISDBHSA-N
rxn:3:60338:32622:77853,CC(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-ATNAJCNCSA-N
rxn:3:59820:39087:83107,COc1cc2c(cc1C)OCC[C@@H]2NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,NKBRJHXFOITPRP-IBGZPJMESA-N
rxn:3:60580:38590:77097,C=CC[C@@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2cc(F)cc(F)c2)nn1,OBFWYUAPWQLNCA-PMACEKPBSA-N
rxn:3:41420:21278:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)C)nn2)c(C(F)(F)F)c1,WTDAIPYTGFTPMU-UHFFFAOYSA-N
rxn:3:60338:2123:87574,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-DAFXYXGESA-N
rxn:3:60580:4287:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,OLZGYOQFKYVYLB-SFHVURJKSA-N
rxn:3:60582:38590:119381,C=CC[C@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2cc(F)cc(F)c2)nn1,NPBTXAHVJJBRER-VEVIJQCQSA-N
rxn:3:60582:38333:112095,C=CC[C@H](C(=O)N[C@@H](C)C1CCCC1)n1cc(-c2cccc(F)c2)nn1,LWFXVSATBCIEED-IFXJQAMLSA-N
rxn:3:43541:31280:142033,CONC(=O)c1ccc(C#CCn2cc([C@]34CCCN3C[C@H](F)C4)nn2)c(C(F)(F)F)c1,VXPJJGKDXRZGQS-OXQOHEQNSA-N
rxn:3:60582:38333:75206,C=CC[C@H](C(=O)N[C@@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2)nn1,XGKPDRTYPQOSNT-HDUJFRAXSA-N
rxn:3:59820:39535:126816,Cc1cccc(C)c1C(NC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1)C(C)C,CXPYSXKXSVWFLB-UHFFFAOYSA-N
rxn:3:60580:9305:75342,C=CC[C@@H](C(=O)NCC(C)(C)c1ccco1)n1cc(-c2cc(F)ccc2F)nn1,FAMJBMMISUBOQF-SFHVURJKSA-N
rxn:3:60582:2607:104085,C=CC[C@H](C(=O)NC1COCC12CC2)n1cc(-c2cccc(C=C)c2)nn1,ABNCQPYRZGIREH-MRTLOADZSA-N
rxn:3:60580:38890:77097,C=CC[C@@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2cccc(F)c2F)nn1,UUHIIXWOKAFXAF-ICSRJNTNSA-N
rxn:3:41420:17877:142033,CONC(=O)c1ccc(C=CCn2cc(-c3nccn3CCC(C)C)nn2)c(C(F)(F)F)c1,MMSLUPXYZIZBBI-UHFFFAOYSA-N
rxn:3:60580:38333:71719,C=CC[C@@H](C(=O)NC1C(C)(C)C1(C)C)n1cc(-c2cccc(F)c2)nn1,ZTMIYNMODPMLRG-INIZCTEOSA-N
rxn:3:59820:12191:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,NKNBVEBDWBVRLE-DCMUNPGISA-N
rxn:3:60580:38261:137406,C=CC[C@@H](C(=O)NC(C1CC1)C1(C)CC1)n1cc(-c2ccc(F)cc2)nn1,XBVSTXQNDHMVTL-OYKVQYDMSA-N
rxn:3:43541:7063:142033,CONC(=O)c1ccc(C#CCn2cc(C34CCCN3CCC4)nn2)c(C(F)(F)F)c1,HHBFDSIUGMGREW-UHFFFAOYSA-N
rxn:3:60582:27844:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc3c(F)cccc3n2)nn1,YGKIZXOCZJSGKG-HVIUMASTSA-N
rxn:3:60338:2123:72940,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-UHUGOGIASA-N
rxn:3:60582:38261:98273,C=CC[C@H](C(=O)NC1CCC1(C)C1CC1)n1cc(-c2ccc(F)cc2)nn1,QIBDCKWTYQJNFX-LWEYNCJUSA-N
rxn:5:198433:223456:227036,N#Cc1ccc(C2CC2)cc1-c1ccc(-c2ccc(=O)[nH]n2)c2ocnc12,GWJVGNOOPSOTCL-UHFFFAOYSA-N
rxn:5:182432:228359:226835,CC(C)n1nc(C(F)(F)F)cc1-c1occc1-c1cnn(-c2ccco2)c1,XSVRGCZTPYTSCI-UHFFFAOYSA-N
rxn:5:198418:223456:225820,O=c1ccc(-c2cccc3c(-c4c(C5CC5)cccc4C(F)(F)F)noc23)n[nH]1,FUUXBMNZAUENMX-UHFFFAOYSA-N
rxn:5:198197:223456:225821,O=c1ccc(-c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)c[n+]([O-])c2)n[nH]1,GPDUHMLSRFRJER-UHFFFAOYSA-N
rxn:5:194946:223456:225816,N#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C2CC2)ccc1C(F)(F)F,RQLBVZMDLFGZBF-UHFFFAOYSA-N
rxn:5:178712:223456:225479,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccccc2)c(F)c1,UGCBTUIOVMKOHU-UHFFFAOYSA-N
rxn:5:198400:223149:223456,CCOc1cc2cn[nH]c2cc1-c1ccc2oc(-c3ccc(=O)[nH]n3)nc2c1,JHYYXVZYBOCPRK-UHFFFAOYSA-N
rxn:5:196765:223149:223456,CCOc1cc2cn[nH]c2cc1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)cc1C,STSVNRAJUQZRHC-UHFFFAOYSA-N
rxn:5:199076:227117:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)cc(C)c3F)c2c1,DPHONJIHUCYNAF-UHFFFAOYSA-N
rxn:5:178712:223456:225824,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cc(C(F)(F)F)c1,XWZBOLCIUDJHPW-UHFFFAOYSA-N
rxn:5:197413:226854:228833,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1c(F)ccc(C)c1F,WPHMPXMYBPKQTP-UHFFFAOYSA-N
rxn:5:181957:228671:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cccc3oncc23)cc1,BHEPAZKSPXHPSH-UHFFFAOYSA-N
rxn:5:180723:223456:227036,CC(C)Oc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(C2CC2)ccc1C#N,HUNSIFJVRDROCB-UHFFFAOYSA-N
rxn:5:194934:226341:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C(C)C)c(F)cc1OC,SOHFVOOYESWUOL-UHFFFAOYSA-N
rxn:5:178712:223456:225793,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2cccc(OC)c2)c1,QYDLPBSXDWJTSH-UHFFFAOYSA-N
rxn:5:194934:223213:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C)ccc2[nH]nc(C)c12,FPZBEUQHXQKEFY-UHFFFAOYSA-N
rxn:5:198685:227195:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(F)cc2ccncc12,DEEGDPFXQDLGRY-UHFFFAOYSA-N
rxn:5:182441:226133:223456,Cc1c(C#N)cc(C2CC2)cc1-c1cccc(-c2ccc(=O)[nH]n2)c1,SYUYEACHSCZSAA-UHFFFAOYSA-N
rxn:5:180880:223456:228606,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(CC)ccc2F)c1,ZBHBUQHOCAFJKH-UHFFFAOYSA-N
rxn:5:194934:227459:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2c(cnn2C)cc1F,WTFPWLHDMMZAIJ-UHFFFAOYSA-N
rxn:5:188957:225851:223456,Cc1nccn1-c1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2OCC(C)C)c1,KOXYNLRLPNFKKL-UHFFFAOYSA-N
rxn:5:197566:223456:227036,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C2CC2)ccc1C#N,WMEWEJLRQUGBDW-UHFFFAOYSA-N
rxn:5:180876:223456:227026,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C#N)c(C2CC2)c1,PNPIUEYWWVQSCK-UHFFFAOYSA-N
rxn:5:179396:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(=O)C2CC2)cc(C#N)cc1C1CC1,ZESVSXZEIDYLGZ-UHFFFAOYSA-N
rxn:5:182581:226710:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1ccc(F)c([Si](C)(C)C)c1F,KZZLPZCHNHTMTQ-UHFFFAOYSA-N
rxn:5:176994:223456:225841,Cc1cn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OCC3CC3)c2)cn1,QFQFTSDIFGHUCS-UHFFFAOYSA-N
rxn:5:195790:223456:227117,Cc1cc(C2CC2)cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c1F,TWVBJUAMKROACJ-UHFFFAOYSA-N
rxn:5:198628:227034:223456,N#Cc1cccc(C2CC2)c1-c1cccc2nc(-c3ccc(=O)[nH]n3)ccc12,PBTDPPAYPRFKKQ-UHFFFAOYSA-N
rxn:5:180876:223456:227120,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CCC2)cc1F,WYFGVWPKJDIYIQ-UHFFFAOYSA-N
rxn:5:181281:223456:225934,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C(F)(F)F)c(C2CC2)c1,ODIZENIPJUTGGU-UHFFFAOYSA-N
rxn:5:180881:226320:223456,C#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C2(C#N)CC2)ccc1F,GGNYMDZWLQSILW-UHFFFAOYSA-N
rxn:5:195299:227328:223456,COc1cc(-c2cc(F)cc(OC(C)C)c2)cnc1-c1ccc(=O)[nH]n1,SQFOQEKWUWSJPG-UHFFFAOYSA-N
rxn:5:181957:223329:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C)ccc3cn[nH]c23)cc1,WVPXBMCGSRLFBH-UHFFFAOYSA-N
rxn:5:199060:226854:227419,COc1ccc(F)c(-c2ccnc3cc(-c4ccc(C5CCC5)nc4F)c(C)cc23)c1[N+](=O)[O-],JKFPJQSSIAMBGT-UHFFFAOYSA-N
rxn:5:194934:227716:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(F)c1OC(F)F,JHGGSFLAAHIDIS-UHFFFAOYSA-N
rxn:5:181411:225872:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3cc(F)c(F)c(N4CCCC4)c3)c2)n[nH]1,SBGLZTJZNJYWPD-UHFFFAOYSA-N
rxn:5:194934:226611:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C(F)(F)F)ccc1CC,RHHQTLZMWVBQQQ-UHFFFAOYSA-N
rxn:5:180880:223456:228171,C#Cc1cc(-c2ccc(OCC)c(F)c2)cc(-c2ccc(=O)[nH]n2)c1,JOSHSKDLJGCVBL-UHFFFAOYSA-N
rxn:2:138879:151673,COc1cc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cc(C)n1,PCKJRVLJABOAER-UHFFFAOYSA-N
rxn:2:81212:169977,CCc1cccc2c(C(Nc3nnn[n-]3)C(CC)CC)c[nH]c12,GYYGIPGOXIZATI-UHFFFAOYSA-N
rxn:2:73951:171892,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1cc(C)c2ncccc2c1,CTTZXOAPHVTOMM-UHFFFAOYSA-N
rxn:2:141847:92440,Cc1ccc(C(C)(C)C)cc1CCCC(Nn1cnnn1)C(C)C,STGNNNNICUHHSC-UHFFFAOYSA-N
rxn:2:138879:148932,COc1c(-c2ccc3cnn(C)c3c2)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,WTEFPKIKDAVABN-UHFFFAOYSA-N
rxn:2:68063:171640,CCn1c(NC(C)c2cc(C)ccc2-c2ccc3ccccc3c2C)n[nH]c1=O,GDIMOBYQRGXZTP-UHFFFAOYSA-N
rxn:2:138879:171995,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2ccccc2c1,ONSLCMBKDBMNOQ-UHFFFAOYSA-N
rxn:2:138879:171652,Cc1nc2c(NC(C)c3c(C)cc(-c4cccc(C5CC5)c4)cc3C)n[nH]c(=O)n2n1,AOIHJBGRGLQPMO-UHFFFAOYSA-N
rxn:2:138879:149053,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnn(C(C)=O)c1,IFWVNKGRVDSUEP-UHFFFAOYSA-N
rxn:2:73951:172240,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1cnc2c(C)cccc2c1,UJPPANOJSUXXOT-UHFFFAOYSA-N
rxn:2:138879:121581,CCCN1CCCc2ccc(C(CC)Nc3n[nH]c(=O)n4nc(C)nc34)cc21,NVTRRVGRVCZYTE-UHFFFAOYSA-N
rxn:2:147486:79658,COc1cc(OC)c2c(c1)C(C)CC2Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,OKJSBNJCTMODKO-UHFFFAOYSA-N
rxn:2:93644:128462,Cc1ccc(CCCC(Nc2cn[nH]n2)C(C)C)cc1C(C)(C)C,QUKQHOFXOQNGCK-UHFFFAOYSA-N
rxn:2:153842:98659,CCc1ccccc1C(CC)Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,PYQZXIUDLFLUDD-UHFFFAOYSA-N
rxn:2:147486:124989,COc1ccc(OC)c2c1C(C)CC2Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,DMBROTKIHXVXLM-UHFFFAOYSA-N
rxn:2:120516:144092,Cn1c(NC2CCc3cc(-c4cccc5c4CCC5)ccc3C2)c(N=O)c(=O)[nH]c1=O,JDAIGSLPRXYWPQ-UHFFFAOYSA-N
rxn:2:68063:133379,CCCC(Nc1n[nH]c(=O)n1CC)c1cc(C)cc(C)c1OCC,GPRANBXERWDRRP-UHFFFAOYSA-N
rxn:2:138879:147333,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cn2ccnc2cc1C,KJMASUYGULNIQZ-UHFFFAOYSA-N
rxn:2:138879:98737,COc1c(C)cc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)C)cc1C,MRVJVFWSAIKCSB-UHFFFAOYSA-N
rxn:2:138879:161814,Cc1nc2c(NC(C)c3cccc(-c4ccc(-c5nnn(C)n5)nc4)c3)n[nH]c(=O)n2n1,ZCROXISHXPFWDQ-UHFFFAOYSA-N
rxn:2:139209:128462,Cc1ccc(CCCC(Nc2n[nH]c(=O)[nH]2)C(C)C)cc1C(C)(C)C,WUSGPSORNZUFES-UHFFFAOYSA-N
rxn:2:68063:171012,CCn1c(NC(C)c2ccc(OC)c(-c3cc(OC)c4cc[nH]c4c3)c2)n[nH]c1=O,RWSQYPGKDSCSJX-UHFFFAOYSA-N
rxn:2:138879:172697,CCCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1c[nH]c2c(CC)cccc12,OSGCASICLBYUPV-UHFFFAOYSA-N
rxn:2:153842:120254,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3cccnc3)C2)cc1,ADYYBXKAQWQXLU-UHFFFAOYSA-N
rxn:2:148549:114252,CCC(Nc1cc(C)c(C(F)(F)c2nnn[nH]2)cc1C)c1cn[nH]c1,ARGLIQUMAQSWRS-UHFFFAOYSA-N
rxn:2:138879:172764,Cc1nc2c(NC(C)c3ccc(C)c(-c4coc5ccccc45)c3)n[nH]c(=O)n2n1,IRSCBFFLPIHKBN-UHFFFAOYSA-N
rxn:2:138879:164693,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cncc(C)c1,ZWRNZVRKDHUMDV-UHFFFAOYSA-N
rxn:2:147486:152914,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2C)nc1,XOYAWLQCRUNGIW-UHFFFAOYSA-N
rxn:2:153842:149352,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccc3ccn(C(C)C)c3n2)cc1,NGQCYIDBUYCPFF-UHFFFAOYSA-N
rxn:4:220837:225665,N#Cc1ncnc2[nH]cc(-c3ccc(Cl)cc3N3CCCCC3)c12,RADRGMCLBCNBKA-UHFFFAOYSA-N
rxn:4:202854:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cnc(C(=O)CC#N)c(Cl)c2)ccc1Cl,QSUWEYBKKZKZHZ-UHFFFAOYSA-N
rxn:4:198490:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3c(n2)OC(=O)C3)ccc1Cl,KWQGLHAOGPQHTC-UHFFFAOYSA-N
rxn:4:221892:227106,Cc1cc(F)c(-c2c[nH]c3c(N=[N+]=[N-])nccc23)cc1C1CC1,IKVGIORKQPXCFB-UHFFFAOYSA-N
rxn:4:188188:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2c(F)ccc(OC(F)F)c2[N+](=O)[O-])ccc1Cl,ZZLRHDJLNHVXMU-UHFFFAOYSA-N
rxn:4:199105:226043,COc1c(F)cc(Cl)c(-c2ccc3cc(Cl)nc(C)c3c2)c1[N+](=O)[O-],WSUYFDCJSSDIMJ-UHFFFAOYSA-N
rxn:4:218220:223991,CC(C)(C)[Si](C)(C)Oc1c(F)cc(F)c(-c2cc3[nH]n[n+]([O-])c3cc2F)c1F,FHTBUKQDVRWODB-UHFFFAOYSA-N
rxn:4:201252:228918,COC(=O)c1c(C#N)ccc(-c2cnccc2C(F)F)c1[N+](=O)[O-],SXPQJAPNSVOGGW-UHFFFAOYSA-N
rxn:4:210030:224985,N#Cc1nccc2c(-c3ccc(C4CC4)c(-n4cccn4)c3)ccc(Cl)c12,NQZWLTARADDTDS-UHFFFAOYSA-N
rxn:4:216466:224014,FC(F)(F)c1cccc(-c2ncc(-c3cn(C4CC4)nn3)c(Cl)n2)c1,LUNFKYUDKJFHGG-UHFFFAOYSA-N
rxn:4:194964:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)cc(C#N)c1F,XENHJKXYAYGCAD-UHFFFAOYSA-N
rxn:4:217478:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,JRZKTZDRVGUJIK-UHFFFAOYSA-N
rxn:4:203096:224302,CC(C)Cn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C#N,LIFNEYLYUONGBQ-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:4:178788:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2c(F)cc(F)c(C(=O)C(F)(F)F)c2F)c1F,HLCICYYLYQRKTM-UHFFFAOYSA-N
rxn:4:217478:224972,O=[N+]([O-])c1cnc2nc(-c3ccc(-n4nccc4C4CC4)cc3)ccc2c1Cl,DUMMWBLIQKYDQG-UHFFFAOYSA-N
rxn:4:198802:226043,COc1c(F)cc(Cl)c(-c2cc3cccnc3c(F)c2Cl)c1[N+](=O)[O-],FZYDHCXQMVLWRR-UHFFFAOYSA-N
rxn:4:218164:226189,Fc1cc(-c2c[nH]c3c(Cl)ncnc23)ccc1C1CCCC1,LQQDZVNEQICXNK-UHFFFAOYSA-N
rxn:4:221892:227101,Cc1cc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c(Cl)cc1C1CC1,AYGREGZOIGUMMD-UHFFFAOYSA-N
rxn:4:191679:226043,CCOc1nc(Cl)ccc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],YYWMTIQLEFGYJT-UHFFFAOYSA-N
rxn:4:178323:223282,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)c(F)c1F,XXWXLDKSCIFNPD-UHFFFAOYSA-N
rxn:4:178314:228216,CC(C)(C)[Si](C)(C)Oc1cc(-c2cncc(C3CC3)c2Cl)ccc1Cl,HCQNZBACKIASDL-UHFFFAOYSA-N
rxn:4:195462:226043,COc1c(F)cc(Cl)c(-c2ccc(C#N)c(C)c2Cl)c1[N+](=O)[O-],ZVIYVASCEUGKCR-UHFFFAOYSA-N
rxn:4:218328:224309,Cc1cc2nn[nH]c2cc1-c1c(Cl)ccc(O[Si](C)(C)C(C)(C)C)c1F,HGZVBHZSGBMMHM-UHFFFAOYSA-N
rxn:4:217536:227367,CCOc1cc(Cl)c(-c2cn(CC)c3c(Cl)ncnc23)cc1C,RNYXZQCWFCWDQU-UHFFFAOYSA-N
rxn:4:188744:227550,CCOc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(F)c1Cl,MVLGTCSYGWKTAE-UHFFFAOYSA-N
rxn:4:215390:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(C3(C(F)(F)F)CC3)nn2)c1F,JXLKZLUDPAIEAN-UHFFFAOYSA-N
rxn:4:178886:224652,COC(=O)c1cc(F)c(F)cc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,TVWGJKHZWVAKJM-UHFFFAOYSA-N
rxn:4:191797:223386,COc1cc(F)cc(-c2cc(/C=N/O)ccc2Cl)c1[N+](=O)[O-],AXBJSVYVDPJMGQ-REZTVBANSA-N
rxn:4:178736:223922,CN(C(=O)c1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2)ccc1Cl)C1CCCCC1,USUBJTVEHOZOMW-UHFFFAOYSA-N
rxn:4:176397:226043,COc1c(F)cc(Cl)c(-c2ccc(OCC(F)F)c(F)c2Cl)c1[N+](=O)[O-],MJRJVTVEJKNYLF-UHFFFAOYSA-N
rxn:4:217357:226340,N#Cc1cc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(Cl)c(C2CC2)c1,JMOVFEUGFDTXKN-UHFFFAOYSA-N
rxn:4:206422:226340,N#Cc1cc(-c2c(C3CCOCC3)ccnc2C#N)c(Cl)c(C2CC2)c1,ARJDSFGZOKUCMR-UHFFFAOYSA-N
rxn:4:218139:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3nn[nH]c3cc2Cl)c1F,VLNNTWFMTDFPHA-UHFFFAOYSA-N
rxn:4:207322:226043,COc1cc2ncc([N+](=O)[O-])c(Cl)c2cc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],XLVPGCKDUZOXQV-UHFFFAOYSA-N
rxn:4:207305:227550,CCOc1ccc(-c2cc(OC)cc3c(C#N)nccc23)c(F)c1Cl,DEBFRYPEBKONSZ-UHFFFAOYSA-N
rxn:4:192199:228960,CC(=Cc1ccc(-c2cc(Cl)cc(F)c2F)cc1)[N+](=O)[O-],DEPLSBNSWONPMY-UHFFFAOYSA-N
rxn:4:216842:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cnc(-c3ccc(Cl)cn3)cn2)c1F,HYYSXBJECHGQIR-UHFFFAOYSA-N
rxn:4:181140:227505,COc1ccc(-c2ccc(/C=C/[N+](=O)[O-])cc2)c(F)c1Cl,UXDWXDUBESPZIV-CMDGGOBGSA-N
rxn:4:195006:227798,N#Cc1cc(Cl)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(F)c1F,BEPJNPJDYFEKDW-UHFFFAOYSA-N
rxn:4:218439:227445,Cc1[nH]c2c(Cl)ncnc2c1-c1cnc(Cl)c(C2CCC2)c1,CPMQDCQEQZBXJY-UHFFFAOYSA-N
rxn:4:210028:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cccc2c(Cl)c(C#N)cnc12,BXVDCYAOEREDNF-UHFFFAOYSA-N
rxn:5:178616:226181:227036,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(C3CC3)ccc2C#N)o1,DXVUFRSYNOSESH-UHFFFAOYSA-N
rxn:5:194946:228018:223324,Cc1cc(-c2cccc(-c3cc(F)cc(C4CC4)c3)c2C#N)cc2[nH]ncc12,SNBFIWHQVRDTAT-UHFFFAOYSA-N
rxn:5:194661:223233:227115,Cc1cc(-c2ccc3c(c2)CN(Cc2ccc(-c4ccc(-c5ccn[nH]5)cc4)cc2)C(=O)CO3)c(F)cc1C1CC1,ZMYAYEZVXXXWCD-UHFFFAOYSA-N
rxn:5:196788:228665:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc2ncoc2c1,ZJSCLCUTNFRMKO-UHFFFAOYSA-N
rxn:5:182653:228277:223456,COc1ccc(F)c(C)c1-c1coc2c(-c3ccc(=O)[nH]n3)cccc12,QNWGOTIGEHSKOF-UHFFFAOYSA-N
rxn:5:198636:226919:223456,O=c1ccc(-c2cc3cccc(-c4cccc(C5CCCC5)c4)c3cn2)n[nH]1,FHSWOTNDUKJCKS-UHFFFAOYSA-N
rxn:5:176997:223456:226326,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3OCC3CC3)c2F)CC1,JFPLHUMTBPKNGO-UHFFFAOYSA-N
rxn:5:198913:222990:223456,Cc1cc2c(-c3ccc(N4CCC(O)CC4)cc3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,IUIHKMVSNBOEOZ-UHFFFAOYSA-N
rxn:5:188409:227102:223456,CC(C)(C)c1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#CCON)c1,BNNPNOKFZNEIQD-UHFFFAOYSA-N
rxn:5:181957:229107:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C)cncc2F)cc1,YZPOMOKVPNTJKT-UHFFFAOYSA-N
rxn:5:198636:227108:223456,O=c1ccc(-c2cc3cccc(-c4cc(C5CCC5)ccc4F)c3cn2)n[nH]1,LQVUBFCPJLRCHJ-UHFFFAOYSA-N
rxn:5:181957:228104:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C#N)cccc2C#N)cc1,FPJAIXDRTYATAL-UHFFFAOYSA-N
rxn:5:178616:226181:222416,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2ccc3[nH]c(=O)[nH]c3c2)o1,ZZGLDJLVQQWUFL-UHFFFAOYSA-N
rxn:5:194936:223456:225821,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)c(C(F)(F)F)c1,GAJLZSIGLBAKIP-UHFFFAOYSA-N
rxn:5:197412:222994:223456,COc1cccc2c(-c3cccc(N4CCC(O)CC4)c3)cnc(-c3ccc(=O)[nH]n3)c12,WELRFWNFXRTUCA-UHFFFAOYSA-N
rxn:5:198636:225602:223456,N#CC1(c2ccc(F)c(-c3cccc4cc(-c5ccc(=O)[nH]n5)ncc34)c2)CCC1,GYILNUVLMYKGDS-UHFFFAOYSA-N
rxn:5:181281:223456:226134,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,ADYGUZQUUXJBNV-UHFFFAOYSA-N
rxn:5:195924:223456:225662,O=c1ccc(-c2cc(-c3cnc(F)c(-c4ccccc4)c3)c(-c3ccoc3)cn2)n[nH]1,ILWMBGDHFBITFF-UHFFFAOYSA-N
rxn:5:182891:223456:225816,O=c1ccc(-c2cccc3c2CCC3c2cc(C3CC3)ccc2C(F)(F)F)n[nH]1,PEBBTWONARWVLO-UHFFFAOYSA-N
rxn:5:183061:226190:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C3CCCC3)cc2F)C1=O,LCLQDWYSHAROQY-UHFFFAOYSA-N
rxn:5:196871:225851:223456,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCOCC2)c1,RBLJGFUQEKPRHL-UHFFFAOYSA-N
rxn:5:198663:223456:228573,Cc1cc(C#N)ccc1-c1ccc2cnc(-c3ccc(=O)[nH]n3)cc2c1,AVHAHXHIZOFDBN-UHFFFAOYSA-N
rxn:5:194934:226134:228375,C#Cc1nc(-c2c(F)ccc(C#N)c2F)ccc1-c1cc(C#N)cc(C2CC2)c1C,MAWFRTMFWYCCGG-UHFFFAOYSA-N
rxn:5:180876:223456:227828,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2CC2)c1C,NRCYIUSUDVHFAS-UHFFFAOYSA-N
rxn:5:195464:229069:223324,COc1ncccc1-c1cc(C)cc(-c2cc(C)c3cn[nH]c3c2)c1C#N,GFPBXLZZSKMKMU-UHFFFAOYSA-N
rxn:5:181957:223323:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3[nH]ncc3cc2C)cc1,DQWOPIRBFJWYGR-UHFFFAOYSA-N
rxn:5:194936:223456:226189,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CCCC2)c(F)c1,QKZUSMSRFCWOPY-UHFFFAOYSA-N
rxn:5:182891:223324:228000,COc1cc(C)c(C)cc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,YIIQJJBSKSPLHP-UHFFFAOYSA-N
rxn:5:183061:223456:226134,Cc1c(-c2cc3c(c(-c4ccc(=O)[nH]n4)c2)CC(C)C3=O)cc(C#N)cc1C1CC1,CGDATDXCOKLGTR-UHFFFAOYSA-N
rxn:5:198915:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)c3cc[nH]c3c2C)cc(C#N)cc1C1CC1,HXSNWEHJFXNJJG-UHFFFAOYSA-N
rxn:5:195464:223456:228013,Cc1cc(-c2ccc(F)c(C3CC3)c2)c(C#N)c(-c2ccc(=O)[nH]n2)c1,MCYRIQPGUNVRTJ-UHFFFAOYSA-N
rxn:5:196765:228691:223456,CCOc1ccc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)cn1,NVSAIBXMRJJDPD-UHFFFAOYSA-N
rxn:5:194934:227117:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cc(C)c1F,GDQXGWHQCOZUIH-UHFFFAOYSA-N
rxn:5:194934:228035:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cn(C)c2ncccc12,NUNCAULGECQOFM-UHFFFAOYSA-N
rxn:5:182891:223324:227058,COc1ccc(C2CC2)cc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,GDZIPFUZKYLLSE-UHFFFAOYSA-N
rxn:5:197757:223233:228757,CCc1c(C)nc2c(-c3ccc(-c4ccn[nH]4)cc3)cccc2c1-c1cc(C)ncc1OC,DHNXYCGOUDETEN-UHFFFAOYSA-N
rxn:5:192084:223456:227293,CC(C)(C)Oc1cncc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)c1,ZDDXNJMQYRCPAK-UHFFFAOYSA-N
rxn:5:199055:222990:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3ccc(N4CCC(O)CC4)cc3)ccc12,KOWMRGFFZDHSEE-UHFFFAOYSA-N
rxn:5:180602:226134:223456,COC(=O)C1Cc2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C#N)cc(C4CC4)c3C)c2O1,SYQVCAHPWMRCHL-UHFFFAOYSA-N
rxn:5:178712:223456:227826,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C(C)(C)C)c1,MFUVFDFHDAIKAA-UHFFFAOYSA-N
rxn:5:181957:227163:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc3c(F)cccc3c2)cc1,ZWMCGMDZBLVEEM-UHFFFAOYSA-N
rxn:4:217430:226336,COc1ncnc2c(-c3cc(C#N)c(C4CC4)cc3Cl)c[nH]c12,GSPOFDNGXJYYMT-UHFFFAOYSA-N
rxn:4:195161:226871,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(Cl)cc2OC(F)(F)F)c1,NPZLYWRXKUIAAV-UHFFFAOYSA-N
rxn:4:191396:226327,N#CCc1c(F)c(Cl)cc(-c2ccc(C3(C#N)CC3)cc2Cl)c1F,ZEUNQECLVJZUHB-UHFFFAOYSA-N
rxn:4:178737:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)cc2C(=O)C(F)F)ccc1Cl,HLXFVCOKLCEQCZ-UHFFFAOYSA-N
rxn:4:191396:227981,N#CCc1c(F)c(Cl)cc(-c2ccc(C3CC3)cc2Cl)c1F,HYHRVUVENJQFEP-UHFFFAOYSA-N
rxn:4:218220:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc3[nH]n[n+]([O-])c3cc2F)ccc1Cl,UGGBIPJGHZDWEK-UHFFFAOYSA-N
rxn:4:188744:227112,COc1cc(-c2cc(Cl)c(C3CC3)cc2C)ccc1C=C[N+](=O)[O-],AUCXNTOXAFVENO-UHFFFAOYSA-N
rxn:4:210030:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(Cl)c2c(C#N)nccc12,PBGPXWALJKRSCT-UHFFFAOYSA-N
rxn:4:218160:223919,CN(C(=O)c1ccc(-c2c(F)ccc3[nH]nnc23)cc1Cl)C1CCCCC1,VCHZUZRUBKMQGZ-UHFFFAOYSA-N
rxn:4:217551:227471,CCCOc1ncc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)cc1Cl,PVOYIKOIMAHSQA-UHFFFAOYSA-N
rxn:4:202849:226468,COC(=O)c1cc(-c2cccc3c2OCC(=O)N3C)c(C#N)[nH]1,JTYAIHDOYQQAIC-UHFFFAOYSA-N
rxn:4:208088:227798,N#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(F)n1,UCVVRFMROHJYKG-UHFFFAOYSA-N
rxn:4:218508:227111,Cc1cc(C2CC2)cc(Cl)c1-c1c(C)c2c(Cl)ncnn2c1C,NFJURHAALGPAEJ-UHFFFAOYSA-N
rxn:4:218439:227120,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C2CCC2)cc1F,WFNMPNBLGTTXLU-UHFFFAOYSA-N
rxn:4:179281:226043,COc1c(F)cc(Cl)c(-c2ccc(C)c(F)c2C(=O)C(F)F)c1[N+](=O)[O-],YDYDCJWFNYFASZ-UHFFFAOYSA-N
rxn:4:191396:228187,COCc1ccc(-c2cc(Cl)c(F)c(CC#N)c2F)c(Cl)c1,FGIQRGUGYFCEJT-UHFFFAOYSA-N
rxn:4:220564:228710,CC(C)c1ncc(-c2n[nH]c([N+](=O)[O-])n2)cn1,JBRNQXCMCQUOPI-UHFFFAOYSA-N
rxn:4:210292:224170,O=[N+]([O-])c1cnc2ccc(-c3ccc(OCCCN4CCCC4)c(Cl)c3)c(F)c2c1Cl,FETWDMMFOBKFEX-UHFFFAOYSA-N
rxn:4:194067:224302,C#CCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)ccc21,VNVDGWRMYAQCAP-UHFFFAOYSA-N
rxn:4:187368:223366,CCN(C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)c(Cl)c1)C1CCCCC1,PALADFCMCXAMEF-UHFFFAOYSA-N
rxn:4:198637:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(Cl)c3cnccc23)c(F)c1Cl,MXMAMONIVNUBBZ-UHFFFAOYSA-N
rxn:4:219798:228410,COc1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c(Cl)c1F,WMWMCNSTYIHXDS-UHFFFAOYSA-N
rxn:4:195808:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2nccc(C3CC3)c2F)ccc1Cl,XTVCQWOZDKPKNX-UHFFFAOYSA-N
rxn:4:201252:229098,COC(=O)c1c(C#N)ccc(-c2cnc(F)cc2C)c1[N+](=O)[O-],RTEXKKACMXXVTA-UHFFFAOYSA-N
rxn:4:220564:227628,O=[N+]([O-])c1nc(-c2cnc(C3CCC3)nc2Cl)n[nH]1,UOUZSCJZDCVXSC-UHFFFAOYSA-N
rxn:4:218432:224308,Cn1cc(-c2cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c2)c2ncnc(Cl)c21,UECZMEAPFGRTIK-UHFFFAOYSA-N
rxn:4:188744:228270,COc1cc(-c2cc(C)c(Cl)cc2OC)ccc1C=C[N+](=O)[O-],UXJNTZYMVXKRJA-UHFFFAOYSA-N
rxn:4:189208:227981,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(C3CC3)cc2Cl)cc1Cl,UZEMCAORUDESOT-UHFFFAOYSA-N
rxn:4:181242:224302,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(F)c1F,LYLZCYTZVDTMDQ-UHFFFAOYSA-N
rxn:4:191281:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2nccc(OC(F)F)c2Cl)ccc1Cl,FEVIHYFJOFTXPG-UHFFFAOYSA-N
rxn:4:181204:224302,CC(=O)c1cc(Cl)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1,HTWRCJLEGVPVBS-UHFFFAOYSA-N
rxn:4:218403:226043,COc1c(F)cc(Cl)c(-c2nc(C)n3ccnc(Cl)c23)c1[N+](=O)[O-],SZDQHKCSVKNJJQ-UHFFFAOYSA-N
rxn:4:191769:228427,COc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c(F)c1Cl,ZNAISWZGYFWPMR-UHFFFAOYSA-N
rxn:4:198490:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(n2)OC(=O)C3)c1F,QCLFEMZQVPQZBN-UHFFFAOYSA-N
rxn:4:218220:225310,[O-][n+]1n[nH]c2cc(-c3cc(C(F)(F)F)c(Cl)cc3C3CC3)c(F)cc21,ZVYZBIMCQQAYRW-UHFFFAOYSA-N
rxn:4:218184:224351,Fc1cc2nn[nH]c2c(-c2ccc(C3CCCCO3)c(C(F)(F)F)c2)c1F,HBIKUCCBZQAHJO-UHFFFAOYSA-N
rxn:4:220564:229151,N#Cc1cnc(-c2n[nH]c([N+](=O)[O-])n2)cn1,FLFIOKKYEMCCMP-UHFFFAOYSA-N
rxn:4:178668:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)cc2F)c1,LKWZNWWGTZHEJY-UHFFFAOYSA-N
rxn:4:205644:226340,N#Cc1cc(-c2nccc(C3CCC3)c2C#N)c(Cl)c(C2CC2)c1,YOVORBJEAZLJDV-UHFFFAOYSA-N
rxn:4:188221:228004,O=C(C[N+](=O)[O-])c1ccc(-c2ccc(C3CC3)c(Cl)c2)cc1,MJEXDHJPCJFHTF-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:4:188596:227790,CCOc1c(-c2ccc(Cl)nc2C(F)(F)F)cc(Cl)cc1[N+](=O)[O-],SQSMNYIRFCCSJC-UHFFFAOYSA-N
rxn:4:187742:224302,COCCCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)ccc21,PCDORBNEZOCBRK-UHFFFAOYSA-N
rxn:5:198281:229196:226854,COc1ccc(F)c(-c2cc(-c3cnc(F)cc3F)cnc2C)c1[N+](=O)[O-],RFIDWEFOOVUHFR-UHFFFAOYSA-N
rxn:5:194936:223456:227346,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)cc(CCC)cc1F,HJPSOGPELFTWPI-UHFFFAOYSA-N
rxn:5:182843:228893:226854,COc1ccc(F)c(-c2cc(-c3cccc([N+](=O)[O-])c3)cc3c2CCC3=O)c1[N+](=O)[O-],RXOOQRBYMQKICL-UHFFFAOYSA-N
rxn:5:196788:229095:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc(F)nc1C,VPVXOFOKHRLODF-UHFFFAOYSA-N
rxn:5:194934:228275:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(F)c1OC,YUVSCYCWYOUTAA-UHFFFAOYSA-N
rxn:5:182891:223369:228598,COc1ccc(C)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,AVHXCXUWDHSGHY-UHFFFAOYSA-N
rxn:5:195795:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c1F,MCYDCYDQDWIDCV-UHFFFAOYSA-N
rxn:5:194934:227129:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccccc1-c1ccco1,ZLXBNQWAJJSATK-UHFFFAOYSA-N
rxn:5:194934:228220:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C(C)C)ncc1F,XCWDEJQJSOUMGH-UHFFFAOYSA-N
rxn:5:182891:223369:227041,CCOc1cc(C)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)cc1C,SZETXRCEZKPNHS-UHFFFAOYSA-N
rxn:5:197413:226854:228416,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1c(F)cc(F)cc1OC,FVVVUSDEXPNRSI-UHFFFAOYSA-N
rxn:5:177273:223456:227035,CC(C)COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,JBYSCTJJTCKAER-UHFFFAOYSA-N
rxn:5:198636:227117:223456,Cc1cc(C2CC2)cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1F,YVZBHCDQUVWPSM-UHFFFAOYSA-N
rxn:5:195525:228536:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc2ccoc12,WKUGMKXBJSHFGH-UHFFFAOYSA-N
rxn:5:198230:227107:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C)c(F)c(C2CC2)c1,NZKRKNXLLJJVTI-UHFFFAOYSA-N
rxn:5:182891:223369:226923,Cc1cc(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c(C)cc1C1CC1,DNNHVBOLSLXTPK-UHFFFAOYSA-N
rxn:5:180876:223456:228711,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cnc1C#N,JNGXFWNRLDRTNE-UHFFFAOYSA-N
rxn:5:182891:223369:227827,Cc1ccc(C2CC2)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,WTGKZUDFBKIGHO-UHFFFAOYSA-N
rxn:5:180880:223456:228337,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cnc(OCC)cc2F)c1,OFOONQIHKDSKIX-UHFFFAOYSA-N
rxn:5:180882:223456:225651,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(-c2cnn(C)c2)c1,QWXYKFUXUDRUQT-UHFFFAOYSA-N
rxn:5:182891:223324:228520,Cc1cc(C)c(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)cc1C,FZXDXYCXCIEXKA-UHFFFAOYSA-N
rxn:5:198425:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3cnoc23)cc(C#N)cc1C1CC1,OCYHRMSXCKUSLD-UHFFFAOYSA-N
rxn:5:196677:223456:226398,Cc1nccn1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCCC2)c1,WRHUOMJAFGDJPJ-UHFFFAOYSA-N
rxn:5:180880:223456:227115,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C)c(C3CC3)cc2F)c1,GPGAXMLGLJMUJM-UHFFFAOYSA-N
rxn:5:195464:223456:228514,Cc1cc(-c2cccc(C3CC3)c2)c(C#N)c(-c2ccc(=O)[nH]n2)c1,UZPAJBUJRMFUEV-UHFFFAOYSA-N
rxn:5:198636:227817:223456,CC(C)Cc1ccccc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,QMBIGMCAFVFTHO-UHFFFAOYSA-N
rxn:5:198237:223456:227036,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)ccc1C#N,WCTZKSLZLFBKIK-UHFFFAOYSA-N
rxn:5:182891:223369:228242,COc1cc(F)c(C)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,QITHSBKMZBVZSB-UHFFFAOYSA-N
rxn:5:178712:223456:225792,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2ccc(OC)cc2)c1,BEXQTDYOYGQVCT-UHFFFAOYSA-N
rxn:5:183061:225868:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCOCC3)c(F)c2)C1=O,TWQZOVHRJNKTDG-UHFFFAOYSA-N
rxn:5:195795:227028:223456,N#CC1(c2cccc(-c3cnc(-c4ccc(=O)[nH]n4)cc3C3CC3)c2)CC1,JTGJNRTXKRHCMI-UHFFFAOYSA-N
rxn:5:194934:226872:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC(F)(F)F,CUWPIWRYSLCUGN-UHFFFAOYSA-N
rxn:5:180876:223456:225786,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(Cn2cccn2)c(F)c1,ONTKVFTVUZFHBQ-UHFFFAOYSA-N
rxn:5:198122:223456:228012,O=c1ccc(-c2ccc(-c3cccc(F)c3C3CC3)cn2)n[nH]1,DOZHJYZRJCGMCY-UHFFFAOYSA-N
rxn:5:194934:225934:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cnc(C(F)(F)F)c(C2CC2)c1,UVSBEXLKEOSKBB-UHFFFAOYSA-N
rxn:5:182891:223369:226921,Cc1cc(C)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)cc1C1CC1,NLPQEWPVBASDIV-UHFFFAOYSA-N
rxn:5:182891:223369:227361,COc1cc(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c(OC)cc1C,IXYRPLRQPDJCPA-UHFFFAOYSA-N
rxn:5:198281:223463:226854,COc1ccc(F)c(-c2cc(-c3ccc[nH]3)cnc2C)c1[N+](=O)[O-],PFSRCPYHJONTLB-UHFFFAOYSA-N
rxn:5:183061:227102:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cc(C(C)(C)C)ccc2F)C1=O,DPEUILCISVKSTB-UHFFFAOYSA-N
rxn:5:181957:228858:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3nonc3c2)cc1,FSXXWANWBTVTOJ-UHFFFAOYSA-N
rxn:5:197566:223456:228013,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(F)c(C2CC2)c1,YBDLCBODKAEBHW-UHFFFAOYSA-N
rxn:5:178711:223456:225642,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(-c2cnccn2)c1,UULDFGKBLBXPGS-UHFFFAOYSA-N
rxn:5:194936:223456:223243,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2[nH]ncc2cc1OC,FAEQWWLQDTVNRK-UHFFFAOYSA-N
rxn:2:153842:114474,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3ccccc3CC23CCCC3)cc1,HJTXKGHLCSONDZ-UHFFFAOYSA-N
rxn:2:79210:142228,CCc1c(C2CCCC2)n[nH]c1NC1CCCc2ccc(OC)c(C)c21,SFNXUKPCGWCZDO-UHFFFAOYSA-N
rxn:2:73951:83458,CC(C)c1cc(C(C)C)c(C(C)Nc2cn[nH]c(=O)c2)c(C(C)C)c1,ABEWBXVNXKEVBK-UHFFFAOYSA-N
rxn:2:147486:148240,COc1c(C)cc(C)cc1-c1cc(C(C)Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)c(=O)[nH]n1,YDORLAWZOFXCAW-UHFFFAOYSA-N
rxn:2:138879:143974,Cc1nc2c(NC(C)c3cccc(-c4ccc5c(cnn5C)c4)c3C)n[nH]c(=O)n2n1,UJHRLHOYMJQRQB-UHFFFAOYSA-N
rxn:2:74972:128462,Cc1ccc(CCCC(NCc2nnn[nH]2)C(C)C)cc1C(C)(C)C,IJLMOUCJVKYDGW-UHFFFAOYSA-N
rxn:2:115282:128462,Cc1ccc(CCCC(Nc2cnnnn2)C(C)C)cc1C(C)(C)C,PJFYFILTKKUXKA-UHFFFAOYSA-N
rxn:2:147486:140965,COc1ccc(OC)c2c1CC(C)C2Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,IKMGUXINTSUMMT-UHFFFAOYSA-N
rxn:2:138879:161883,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2ccc3c(c2)ncn3C)c1,YBMJWDKUMKSGFV-UHFFFAOYSA-N
rxn:2:73951:169303,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc(C(C)C)cc1,ZBMDEQGEDHDSBK-UHFFFAOYSA-N
rxn:2:138879:150340,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnn(C(C)C)c1,RTNCOTBFMPNKPA-UHFFFAOYSA-N
rxn:2:138879:85716,CCN1CCCc2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)cc21,AZNKHUAFYCYBND-UHFFFAOYSA-N
rxn:2:153842:131807,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(-c3cn[nH]c3)c2)cc1,BZXIHDUTQIJLJK-UHFFFAOYSA-N
rxn:2:122351:92440,Cc1ccc(C(C)(C)C)cc1CCCC(Nc1c[nH]nn1)C(C)C,UNZVGARQWVIDNN-UHFFFAOYSA-N
rxn:2:138879:116320,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OC)cc1C,OKLDAPKWCULBSP-UHFFFAOYSA-N
rxn:2:136473:109244,Cc1cc(C(F)(F)c2nnn[nH]2)ccc1NC(c1cn[nH]c1)C(C)C,LUHZDFXABWYLLC-UHFFFAOYSA-N
rxn:2:148549:81380,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(c1cn[nH]c1)C(C)(C)C,HZRAZAQEEDBNNN-UHFFFAOYSA-N
rxn:2:138879:170871,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc2ccncc12,QMZDQQCYHKFWKE-UHFFFAOYSA-N
rxn:2:138879:115927,COc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2(C)CC2)cc1C,IRXDPHCAARQYPT-UHFFFAOYSA-N
rxn:2:153842:118071,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc(C2CC2)cc1,GJENWVMMIYREBS-UHFFFAOYSA-N
rxn:2:153842:119174,Cc1ccc(C)c(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c1,QIZLWUCWLLMJTH-UHFFFAOYSA-N
rxn:2:138879:172729,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc2cc(C)[nH]c12,NZCXPDUIZPTLLP-UHFFFAOYSA-N
rxn:2:138879:100175,Cc1nc2c(NC(C)c3cccc(C(C)(C)C)c3)n[nH]c(=O)n2n1,VICKWBLGGCTHJU-UHFFFAOYSA-N
rxn:2:73951:106238,CCC(Nc1cn[nH]c(=O)c1)c1ccc(OCC(C)C)c(C)c1,JUVLXYLENCMWES-UHFFFAOYSA-N
rxn:2:146530:74733,CC(Nc1cc(=O)[nH]c(Cc2ccccc2)n1)c1cccc(-c2cnn(C)c2)c1,KJFHFTYCHBATEC-UHFFFAOYSA-N
rxn:2:153842:132178,Cc1cc(C)cc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)c1,IFFGOJVZSAHSKV-UHFFFAOYSA-N
rxn:2:153842:125732,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cc(C)cc(OC)c1,CCJTTXUNWCJXRL-UHFFFAOYSA-N
rxn:2:68063:75223,CCn1c(NC2CCC(c3cc(C(C)C)ccc3C)CC2)n[nH]c1=O,REOSPJRNZYWKHU-UHFFFAOYSA-N
rxn:2:120516:160621,Cn1c(NC2CCc3cc(-c4ccc5c(c4)oc(=O)n5C)ccc3C2)c(N=O)c(=O)[nH]c1=O,ARLQNDKGMMPMLS-UHFFFAOYSA-N
rxn:2:138879:80295,COc1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C,BQYVZXAJGVQUTK-UHFFFAOYSA-N
rxn:2:147486:166170,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ncn(-c2cccc(C)c2C)n1,RERZXXVPGBGXLQ-UHFFFAOYSA-N
rxn:2:139209:96368,CC1CCC(C)c2cc(C(C)Nc3n[nH]c(=O)[nH]3)ccc21,NMOTUBFRIURMHI-UHFFFAOYSA-N
rxn:2:153842:122795,Cc1ccc(C)c(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c2cc[nH]n2)c1,DRZBJHLTKXSOOX-UHFFFAOYSA-N
rxn:2:77440:169977,CCc1cccc2c(C(Nc3cnon3)C(CC)CC)c[nH]c12,PHLCURNCHPVAHB-UHFFFAOYSA-N
rxn:2:138879:149476,COc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cc1,KWIVTYIIBLEMLG-UHFFFAOYSA-N
rxn:2:147486:150065,C=C=Cc1c(OC)ccc2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)ccc12,BQDVDRRYGACHLX-UHFFFAOYSA-N
rxn:2:93644:169977,CCc1cccc2c(C(Nc3cn[nH]n3)C(CC)CC)c[nH]c12,NAWLOMVJNKXCAH-UHFFFAOYSA-N
rxn:2:153842:172608,Cc1ccc(-c2cccc3c2C(Nc2ccc(-c4n[nH]c(=O)cc4C)cc2)CC3)c(C)c1,PSDZXNYGHKEAII-UHFFFAOYSA-N
rxn:2:73951:119246,CC(Nc1cn[nH]c(=O)c1)c1ccccc1N1CCCC1,ZDKMUIWHOHBJNY-UHFFFAOYSA-N
rxn:2:68063:171391,CCn1c(NC(C)c2ccc(-c3cc(C(C)C)c4[nH]ncc4c3)c(C)c2)n[nH]c1=O,PQOQZCRWANOVLG-UHFFFAOYSA-N
rxn:3:43543:12229:125245,CCCONC(=O)c1cc(C#CCn2cc(C34CC(C3)C4)nn2)cc(C(F)(F)F)c1,KZGKLGLBIJZKNM-UHFFFAOYSA-N
rxn:3:60582:881:140180,C=CC[C@H](C(=O)NC1C2C3CCC(C3)C12)n1cc(-c2cc(C)cc(F)c2)nn1,MIDDFHBODXGJLN-DJHPWHEESA-N
rxn:3:59820:12191:85599,CC(C)C1(NC(=O)c2cc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc(C(F)(F)F)c2)CCC(F)CC1,LRGRYMWKRXVEOF-FSLIYXPKSA-N
rxn:3:60580:881:95686,C=CC[C@@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,XQZVXPOYWIFKMC-QLOJAFMTSA-N
rxn:3:59820:12104:74594,CCc1cn(-c2cc(C(=O)NC3CCOc4cc(C)c(OC)cc43)cc(C(F)(F)F)c2)nn1,WRYIJTPJTLRHAN-UHFFFAOYSA-N
rxn:3:59820:39087:129189,O=C(N[C@H](CC1CC1)c1ccoc1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,HGTGRJGQYJBANP-LJQANCHMSA-N
rxn:3:60338:32622:92508,O=C(NC1(c2ccccc2)CC2(CC2)C1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,RBXBXSIFFPZSTF-SFHVURJKSA-N
rxn:3:60338:2123:106209,Cc1cccc([C@@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-LWMIZPGFSA-N
rxn:3:60338:32621:118313,Cc1cccc([C@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-IRLDBZIGSA-N
rxn:3:60338:32621:106209,Cc1cccc([C@@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-IFMALSPDSA-N
rxn:3:60338:2092:109017,CC(c1cn(-c2cc(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C3CCC3)ccc2C(F)(F)F)nn1)C1CC1,ARCJOIMYLLJNEE-IIVOFZELSA-N
rxn:3:41420:3297:113646,CCONC(=O)c1ccc(C=CCn2cc(C3(C)CCC3)nn2)c(C(F)(F)F)c1,VXYOABIVKAXUGW-UHFFFAOYSA-N
rxn:3:41420:23630:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)n3cc(C)cn3)nn2)c(C(F)(F)F)c1,DKVXRARGPLMTON-UHFFFAOYSA-N
rxn:3:49156:38333:75639,COCC(C(=O)NC(c1cccc(C)c1)C1CC1)n1cc(-c2cccc(F)c2)nn1,KAPCASUEMUNOCR-UHFFFAOYSA-N
rxn:3:60338:2123:118313,Cc1cccc([C@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-IAXKEJLGSA-N
rxn:3:60580:38261:89949,C=CC[C@@H](C(=O)N[C@H](c1ccc2c(c1)CCO2)C1CC1)n1cc(-c2ccc(F)cc2)nn1,SUJPHXHQAZQTQO-UPVQGACJSA-N
rxn:3:60338:3205:110076,O=C(NCC1(c2ccccc2)CC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,PPQYTZZIJLOMPN-UHFFFAOYSA-N
rxn:3:60582:38372:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccccc2F)nn1,KORKZTDODFQXBM-HXUWFJFHSA-N
rxn:3:60338:12191:72940,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccco1,IUOPJXKVMKMSLZ-QXAKKESOSA-N
rxn:3:60338:2123:110076,O=C(NCC1(c2ccccc2)CC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,FRLPUVVDOHXSPY-UHFFFAOYSA-N
rxn:3:60338:2123:102852,Cc1cccc2c1[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c1)CC2,OOQBDSSENBYLLT-WHCXFUJUSA-N
rxn:3:60338:32621:133983,Cc1cccc(C(CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-PSDZMVHGSA-N
rxn:3:60338:32621:105272,Cc1ccc(C(CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)o1,KGZIPSNFVLXPDJ-DUSLRRAJSA-N
rxn:3:49508:3075:130618,CC1(C)CCC1(C)NC(=O)C#Cc1cccc(-n2cc(-c3c(F)ccc(F)c3F)nn2)c1,MVJMANOGNALNRT-UHFFFAOYSA-N
rxn:3:60338:39496:72940,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccco1,NCLINOMVGSZERJ-ITUIIGRCSA-N
rxn:3:60338:2123:133983,Cc1cccc(C(CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-UHFFFAOYSA-N
rxn:3:60338:3205:92333,C[C@H](CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)c1ccccc1,XCPSDTFMHPPPGA-OAHLLOKOSA-N
rxn:3:60338:32621:67069,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccoc1,ZLBQYKNUAGBONP-APWZRJJASA-N
rxn:3:60580:38333:77123,C=CC[C@@H](C(=O)NCC(C)(C)CC)n1cc(-c2cccc(F)c2)nn1,QSQNVNHZUJSJBV-KRWDZBQOSA-N
rxn:3:49156:38890:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2cccc(F)c2F)nn1,JZOOBNPNGRBETO-UHFFFAOYSA-N
rxn:3:60580:38333:107988,C=CC[C@@H](C(=O)NC1CC1(C)CCC)n1cc(-c2cccc(F)c2)nn1,KFWIEGVFYKKJLW-ZJRDLVKKSA-N
rxn:3:49156:2607:133847,C=Cc1cccc(-c2cn(C(COC)C(=O)NC3CC3(C)C3CC3)nn2)c1,DARLJWQHPYPUSW-UHFFFAOYSA-N
rxn:3:60580:38261:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2ccc(F)cc2)nn1,KKHVFBLJNGLGSK-GOTSBHOMSA-N
rxn:3:59820:2121:82668,CCC(NC(=O)c1cc(-n2cc(C(C)(C)C3CC3)nn2)cc(C(F)(F)F)c1)c1c(C)cccc1C,PBNIVBBSAOCIIT-UHFFFAOYSA-N
rxn:3:60338:2123:77853,CC(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-UHFFFAOYSA-N
rxn:3:60338:32621:105655,O=C(N[C@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,XLEASHBPTDLSAG-RLWLMLJZSA-N
rxn:3:59820:12092:92846,CC(C)Cc1cn(-c2cc(C(=O)NC3(C)C4CCC(C4)C3(C)C)cc(C(F)(F)F)c2)nn1,NFAVDYJFYUFBCL-UHFFFAOYSA-N
rxn:3:60338:2123:107515,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccoc1,ZLBQYKNUAGBONP-LRTDYKAYSA-N
rxn:3:60338:32622:137756,Cc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,BFKRPFJRJXOLSV-RXVVDRJESA-N
rxn:3:60582:38333:106188,C=CC[C@H](C(=O)NCC1(C2CCC2)CC1)n1cc(-c2cccc(F)c2)nn1,UXVQOYZOWIVQEY-LJQANCHMSA-N
rxn:3:60582:881:106201,C=CC[C@H](C(=O)NC(C)C1(C)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,IIRFKNWSSSWBSF-XPKAQORNSA-N
rxn:3:60580:881:126928,C=CC[C@@H](C(=O)N[C@H](CC)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,WQMGYPJZFCEPOY-MJGOQNOKSA-N
rxn:3:60582:38333:128506,C=CC[C@H](C(=O)NC(CC)C1CCC1)n1cc(-c2cccc(F)c2)nn1,XTEGBJIJVUNQKI-WHCXFUJUSA-N
rxn:5:198281:226710:226854,COc1ccc(F)c(-c2cc(-c3ccc(F)c([Si](C)(C)C)c3F)cnc2C)c1[N+](=O)[O-],RWWDERUKXSXISI-UHFFFAOYSA-N
rxn:5:181957:228651:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnn3ccccc23)cc1,LDQJPBKQRBLWMG-UHFFFAOYSA-N
rxn:5:194936:223456:223314,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2[nH]ncc2c1C,YVTNPYWICQUAPT-UHFFFAOYSA-N
rxn:5:181957:229197:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnn(C(F)F)c2)cc1,LZWGCLPWJVEWBH-UHFFFAOYSA-N
rxn:5:178712:223456:226923,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1C,ZIJQPGGHHNQVDI-UHFFFAOYSA-N
rxn:5:195526:227713:223456,CCc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC(F)F,OMQBBIPBXXUZCP-UHFFFAOYSA-N
rxn:5:198749:223456:228573,Cc1cc(C#N)ccc1-c1ccc2ncc(-c3ccc(=O)[nH]n3)cc2c1,BYFDGCYTAWGCBB-UHFFFAOYSA-N
rxn:5:198670:228779:223324,COc1ccc(F)cc1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,IJYNHCLRSPLYHL-UHFFFAOYSA-N
rxn:5:189577:223233:227115,COCc1c(-c2ccc(-c3ccc(-c4ccn[nH]4)cc3)cc2)ccnc1-c1cc(C)c(C2CC2)cc1F,UUMRLAFHDOBXJQ-UHFFFAOYSA-N
rxn:5:194934:228132:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(CC#N)c1F,MYFGHHNTEPIGBQ-UHFFFAOYSA-N
rxn:5:194934:227975:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc([Si](C)(C)C)c1,CVNPDCQKXUNCBX-UHFFFAOYSA-N
rxn:5:182891:223324:227361,COc1cc(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)c(OC)cc1C,XDDAKACEGXEIQC-UHFFFAOYSA-N
rxn:5:198516:223456:223328,Cc1c[nH]c2ncc(-c3cc(-c4ccc(=O)[nH]n4)cc4[nH]ccc34)cc12,LLJRXUDZRNLQQI-UHFFFAOYSA-N
rxn:5:191915:223456:228516,CCc1cc(C)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C#N)c1,ZMZLSAJJABAIFA-UHFFFAOYSA-N
rxn:5:195465:223456:226710,Cc1c(-c2ccc(=O)[nH]n2)ccc(C#N)c1-c1ccc(F)c([Si](C)(C)C)c1F,DODKKAZOJMQEST-UHFFFAOYSA-N
rxn:5:178711:223456:225651,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(-c2cnn(C)c2)c1,FEJSAKZPADZAQQ-UHFFFAOYSA-N
rxn:5:181957:227164:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc3ccc(F)cc3c2)cc1,OLHCIZYUACYVDJ-UHFFFAOYSA-N
rxn:5:181281:223456:225657,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCOCC2)c(C)c1,HOVWZKCEMMKULB-UHFFFAOYSA-N
rxn:5:196871:226360:223456,Cn1nccc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCOCC2)c1,ASDBUSJMFDJBFP-UHFFFAOYSA-N
rxn:5:182891:223369:228779,COc1ccc(F)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,FBEGAWCDNLUNLK-UHFFFAOYSA-N
rxn:5:194946:227997:223324,Cc1cc(-c2cccc(-c3cc(C4CC4)ccc3F)c2C#N)cc2[nH]ncc12,ZJDQORLULVIVDK-UHFFFAOYSA-N
rxn:5:195464:228712:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2ccnn2C2CCC2)c1,DLUHDLPOYYRBHD-UHFFFAOYSA-N
rxn:5:181957:228533:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3occc3c2)cc1,DJWUCXBEBDHTOS-UHFFFAOYSA-N
rxn:5:180880:223456:228625,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(CC)cc2F)c1,ZLPPEJMKRFCMJE-UHFFFAOYSA-N
rxn:5:198626:228234:223456,O=c1ccc(-c2ccc3cc(-c4c(C5CC5)ccnc4F)ccc3n2)n[nH]1,YMGDFPJZBQPSRH-UHFFFAOYSA-N
rxn:5:188721:226924:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)c(C)c(C2CC2)c1,UCOIKXNCJFJJCX-UHFFFAOYSA-N
rxn:5:180880:223456:228178,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(COC)ccc2F)c1,OYXUTYQAFZPVSP-UHFFFAOYSA-N
rxn:5:194936:223456:226881,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)c(F)c(OC)c(F)c1F,YDIDKHALDMSCCN-UHFFFAOYSA-N
rxn:5:194934:229292:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1ccoc1C,JOEFKDKOXKFXOW-UHFFFAOYSA-N
rxn:5:194934:227151:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2c(cnn2C)cc1C,KXEOCTCEHHEDFO-UHFFFAOYSA-N
rxn:5:195464:223456:226134,Cc1cc(-c2ccc(=O)[nH]n2)c(C#N)c(-c2cc(C#N)cc(C3CC3)c2C)c1,PMZAQYMDCQPVCA-UHFFFAOYSA-N
rxn:5:194950:225816:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)ccc1C(F)(F)F,SNDMYUULZJQQQH-UHFFFAOYSA-N
rxn:5:196337:223456:228124,CCOc1cc(C)c(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2)cn1,WJHOYMYZGQPNJL-UHFFFAOYSA-N
rxn:5:182891:223324:228157,COc1ccc(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)c(OC)c1,KXQFKWHRCWNSEQ-UHFFFAOYSA-N
rxn:5:198642:227035:223456,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccncc23)cc(C2CC2)c1,NKFXVKOJEVTHLM-UHFFFAOYSA-N
rxn:5:178616:226181:227670,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(F)cc(C(C)(F)F)c2)o1,MQQGERQEBWZBEO-UHFFFAOYSA-N
rxn:5:198670:227113:223324,Cc1cc(F)c(C2CC2)cc1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,GCVJWBLTMSUYJR-UHFFFAOYSA-N
rxn:5:198645:228401:223456,COc1c(F)ccc(F)c1-c1cnc2cc(-c3ccc(=O)[nH]n3)ccc2c1,LCHXACWNIOMHSW-UHFFFAOYSA-N
rxn:5:178712:223456:226349,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(OC(C)(C)C)c1,CGNBBDRXXBZGDQ-UHFFFAOYSA-N
rxn:5:178712:223456:227447,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc(C2CC2)c1F,YRCDKEQWSXDWQU-UHFFFAOYSA-N
rxn:5:181957:228908:223456,COc1cc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c(F)cn1,QWUMJHUTJGUCHW-UHFFFAOYSA-N
rxn:5:195464:227036:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2cc(C3CC3)ccc2C#N)c1,MDGSMHICTNTFPW-UHFFFAOYSA-N
rxn:2:138879:132787,CCOc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC1CCN(C)CC1,UHGMOCAMNXTMAR-UHFFFAOYSA-N
rxn:2:68063:169656,CCn1c(NC(C)c2ccc(C)c(-c3cccc(C4CC4)c3)c2)n[nH]c1=O,VOGXOOFVADIZOE-UHFFFAOYSA-N
rxn:2:138879:103752,Cc1cc(C)cc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2(C)CC2)c1,AZUSTKIODQRCRR-UHFFFAOYSA-N
rxn:2:138879:171296,CCc1cccc(C)c1-c1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,IUOTZQVOJJBNTN-UHFFFAOYSA-N
rxn:2:137744:172246,COc1ccc(C(C)Nc2cc(=O)[nH]n2CC2CC2)cc1-c1cccc(C(C)(F)F)c1,JUIJJKCKYBKORJ-UHFFFAOYSA-N
rxn:2:92749:144905,Cc1cc(C(C)Nc2nnn[nH]2)c2cccc(C(C)C)c2n1,YMASSGNFYGQGFX-UHFFFAOYSA-N
rxn:2:73951:77666,CC(Nc1cn[nH]c(=O)c1)c1ccccc1N1CCCCC1,ZPECVTYUCLYVCV-UHFFFAOYSA-N
rxn:2:167890:79734,CCn1cc(-c2ccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(C(C)C)cc3)cc2)cn1,MDDRIKWMWKEXMZ-UHFFFAOYSA-N
rxn:2:68063:170480,CCn1c(NC(C)c2cc(C)ccc2-c2cnc3ccccc3c2)n[nH]c1=O,CAZBIPKZPZCPMN-UHFFFAOYSA-N
rxn:2:153842:133585,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3c(c2)CCC3)C(C)C)cc1,ACONUTGAQWWTLK-UHFFFAOYSA-N
rxn:2:81212:83458,CC(C)c1cc(C(C)C)c(C(C)Nc2nnn[n-]2)c(C(C)C)c1,JNPDYQBJEIGIAW-UHFFFAOYSA-N
rxn:2:73951:80786,COc1c(-c2ccoc2)cccc1C(C)Nc1cn[nH]c(=O)c1,KAXXFEGJGNLVEK-UHFFFAOYSA-N
rxn:2:138879:171063,Cc1ccc2c(C(CC3CCCC3)Nc3n[nH]c(=O)n4nc(C)nc34)c[nH]c2c1,NZPPCFSHBQCKIR-UHFFFAOYSA-N
rxn:2:138879:147078,Cc1nc2c(NC(C)c3cccc(N4CCN(c5ccccn5)CC4)c3)n[nH]c(=O)n2n1,KEKONBXHAWGUMT-UHFFFAOYSA-N
rxn:2:147486:88416,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1c2cc(C(C)C)ccc2OC1C,IMLAQDNMWITEMU-UHFFFAOYSA-N
rxn:2:138879:67554,CCOc1cccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)C)c1,IOVBYZYKVSAOFT-UHFFFAOYSA-N
rxn:2:138879:156390,Cc1nc2c(NC(C)c3ccc(-c4cn(C)nc4C)cc3C)n[nH]c(=O)n2n1,VHSQRRMQNUFLIH-UHFFFAOYSA-N
rxn:2:147486:151489,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc2cc(-c3c[nH]nc3C)ccc2oc1=O,INQVXOJRJNGXFA-UHFFFAOYSA-N
rxn:2:138879:129459,Cc1nc2c(NC(C)c3ccc(C)c(OCC(C)C)c3)n[nH]c(=O)n2n1,HCYZYYFZEFPULA-UHFFFAOYSA-N
rxn:2:147486:168058,COc1ccc2c(c1)CCc1cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)ccc1-2,IKAKACAPQIXTTB-UHFFFAOYSA-N
rxn:2:147486:148477,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc2c(c1)CCc1ccccc1-2,JNGRKMSMMQVVCG-UHFFFAOYSA-N
rxn:2:117324:81380,Cc1ccc(NC(c2cn[nH]c2)C(C)(C)C)c(C(C)(C)C)c1,OAOHPXRZLQOTEQ-UHFFFAOYSA-N
rxn:2:153842:99314,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c2cc[nH]n2)cc1C,KLRRYPPSCALMHI-UHFFFAOYSA-N
rxn:2:73951:172004,Cc1cc(C(C)(C)C)c2oc(C(C)Nc3cn[nH]c(=O)c3)c(C)c2c1,MLDKBTGJFMHCTK-UHFFFAOYSA-N
rxn:2:148549:69107,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(c1ccco1)C(C)(C)C,SEQMEPZJDYXXLF-UHFFFAOYSA-N
rxn:2:153842:97161,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)c(C)c1,PQEHMNFMOMQTSC-UHFFFAOYSA-N
rxn:2:94771:128462,Cc1ccc(CCCC(Nn2cnnc2)C(C)C)cc1C(C)(C)C,DWRBCOZFOFZCDN-UHFFFAOYSA-N
rxn:2:141847:169977,CCc1cccc2c(C(Nn3cnnn3)C(CC)CC)c[nH]c12,RPFUMZCUBOIPFB-UHFFFAOYSA-N
rxn:2:138879:170338,Cc1nc2c(NC(C)c3c(C)cc(-c4ccnn4CC(C)C)cc3C)n[nH]c(=O)n2n1,RRVAWRBACZDYMA-UHFFFAOYSA-N
rxn:2:147486:170759,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2cccc3[nH]ccc23)cc1,SACIXXFMTCOSCL-UHFFFAOYSA-N
rxn:2:138879:116282,Cc1nc2c(NC(C)c3ccc(C(C)(C)F)cc3)n[nH]c(=O)n2n1,BQOPDVFIGYWFAK-UHFFFAOYSA-N
rxn:2:138879:171236,CCOc1cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)ccc1OC,MQMJMLGCNLGVJD-UHFFFAOYSA-N
rxn:2:122936:142228,COc1ccc2c(c1C)C(Nc1[nH]nc(C3CC4CCC3C4)c1C)CCC2,UEOKVLQNZRXHHC-UHFFFAOYSA-N
rxn:2:138879:158158,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2cncc(C)c2)c1,QOZRDESLGGNBNC-UHFFFAOYSA-N
rxn:2:70047:142228,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(OC)c(C)c21,IROPQQQHZLHWSO-UHFFFAOYSA-N
rxn:2:138879:163433,Cc1nc2c(NC(C)c3cccc(-c4ccc(Cn5cccn5)cc4)c3)n[nH]c(=O)n2n1,XKYUDDAZMPSDIN-UHFFFAOYSA-N
rxn:2:138879:126883,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cnc2c(c1)CCCC2,WPNNPAYRSNYBQF-UHFFFAOYSA-N
rxn:2:73951:171036,COc1c(-c2cccc(C3CC3)c2)cccc1C(C)Nc1cn[nH]c(=O)c1,PXRDUAYAARBAMF-UHFFFAOYSA-N
rxn:2:68063:165967,CCc1cccc2c(C)cc(C(C)Nc3n[nH]c(=O)n3CC)nc12,FUVMROKEFJOHLI-UHFFFAOYSA-N
rxn:2:138879:120004,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)cc(C)c1,UYEWJBPGPQLYAZ-UHFFFAOYSA-N
rxn:2:138879:170181,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc5cn[nH]c5c4)cc3C)n[nH]c(=O)n2n1,TZANVUBRNBLWCT-UHFFFAOYSA-N
rxn:2:147486:164292,COc1ccc(-c2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)[nH]2)cc1C,JCSGXSVYCMXXPV-UHFFFAOYSA-N
rxn:4:213484:226340,CCOC(=O)c1[nH]nc(-c2cc(C#N)cc(C3CC3)c2Cl)c1C#N,OPYRQGIMMKENOO-UHFFFAOYSA-N
rxn:4:201255:228891,COC(=O)c1c(C#N)cc(-c2cncc(Cl)c2C#N)cc1[N+](=O)[O-],YPEPSDOYUIJHQW-UHFFFAOYSA-N
rxn:4:218099:224129,CN(C(=O)c1cccc(-c2cc(Cl)c3[nH]nnc3c2)c1)C1CCCCC1,REXDQCZZQAKETI-UHFFFAOYSA-N
rxn:4:209636:226340,N#Cc1cc(-c2nc(Cl)cc(C3CCOCC3)n2)c(Cl)c(C2CC2)c1,DJELJHIHIGNPNF-UHFFFAOYSA-N
rxn:4:217221:228380,N#Cc1ccc(-c2ccc([N+](=O)[O-])c3nonc23)c(F)c1Cl,DNNKTRJHVNITTR-UHFFFAOYSA-N
rxn:4:210460:226134,Cc1c(-c2ccc(C)c3c(Cl)c(C#N)cnc23)cc(C#N)cc1C1CC1,PRVBZRNUFMPHTB-UHFFFAOYSA-N
rxn:4:218439:227310,CCC(C)c1ncc(-c2c(C)[nH]c3c(Cl)ncnc23)cc1Cl,UCLDVBHGWIJDSV-UHFFFAOYSA-N
rxn:4:208381:224302,CCc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc(Cl)n1,YEJNFFJNXCMTNP-UHFFFAOYSA-N
rxn:4:181226:226043,COc1c(F)cc(Cl)c(-c2ccc(Cl)c(C(C)=O)c2F)c1[N+](=O)[O-],KAXXIQCTZJEMTD-UHFFFAOYSA-N
rxn:4:195083:223920,CN(C(=O)c1ccc(-c2cc(F)cc([N+](=O)[O-])c2)c(Cl)c1)C1CCCCC1,LMTXBCBDAJGLAR-UHFFFAOYSA-N
rxn:4:211503:223920,CN(C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)c(Cl)c1)C1CCCCC1,KRLJULKUTMSBGQ-UHFFFAOYSA-N
rxn:4:191686:224302,CCOc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1F,PSHKSUYBPWMVGS-UHFFFAOYSA-N
rxn:4:191514:224652,COC(=O)c1nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)ccc1Cl,AACNIALXBFXSFY-UHFFFAOYSA-N
rxn:4:191396:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)c(F)c(CC#N)c2F)ccc1Cl,FIHLZRBQAAEAOW-UHFFFAOYSA-N
rxn:4:188744:228183,COCc1cc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)ccc1Cl,YCRFWUUAMXYQPL-UHFFFAOYSA-N
rxn:4:179545:228714,Cc1cc(C#N)ncc1-c1ccc(CC2CC2)cc1Cl,STKUGCLOHURBLR-UHFFFAOYSA-N
rxn:4:195299:226043,COc1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cnc1Cl,AMMXEFLBYZMRRL-UHFFFAOYSA-N
rxn:4:208874:228426,COc1cc(Cl)cc(F)c1-c1c(C)nc(Cl)c([N+](=O)[O-])c1C,QNNYPECZSFSTIZ-UHFFFAOYSA-N
rxn:4:218394:226043,COc1c(F)cc(Cl)c(-c2cnc3c(cnn3C)c2Cl)c1[N+](=O)[O-],IURIFLZXTYMYPS-UHFFFAOYSA-N
rxn:4:210458:224972,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(-n2nccc2C2CC2)cc1,JJCUVNDNQCZSOV-UHFFFAOYSA-N
rxn:4:212259:226354,COc1cc(-c2ccc3c(Cl)ncnc3c2C)c(Cl)c(C2CC2)c1,FMAODHOIMMNVRI-UHFFFAOYSA-N
rxn:4:191396:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)c(F)c(CC#N)c2F)c1F,QYRKHZIWCDQLPS-UHFFFAOYSA-N
rxn:4:220564:228136,O=[N+]([O-])c1nc(-c2ccc(OC3CC3)nc2)n[nH]1,MZIITZOEBXSDNE-UHFFFAOYSA-N
rxn:4:187368:223369,CCN(C(=O)c1ccc(-c2cc(F)c3cn[nH]c3c2)c(Cl)c1)C1CCCCC1,BEAFXDAPQMEYNA-UHFFFAOYSA-N
rxn:4:191769:223386,COc1c(-c2cc(/C=N/O)ccc2Cl)cc(Cl)cc1[N+](=O)[O-],NTZQQQJKWAOHLT-REZTVBANSA-N
rxn:4:201265:228891,COC(=O)c1cc(-c2cncc(Cl)c2C#N)cc(C#N)c1[N+](=O)[O-],WVVWGNBUFIZOQU-UHFFFAOYSA-N
rxn:4:217356:226348,CC(C)(C)Oc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(Cl)c1,RHSBMZGOKZYMFJ-UHFFFAOYSA-N
rxn:4:202829:226336,CCOC(=O)c1nc(-c2cc(C#N)c(C3CC3)cc2Cl)no1,PXOZRCPQCSYYLL-UHFFFAOYSA-N
rxn:4:218220:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc3[nH]n[n+]([O-])c3cc2F)c1F,SYHLYIBYKSTAKI-UHFFFAOYSA-N
rxn:4:220564:227022,O=[N+]([O-])c1nc(-c2ccc(CN3CCC3)cc2)n[nH]1,PBHJWEIWACYBRO-UHFFFAOYSA-N
rxn:4:196570:226340,CC(C)(C)c1ccnc(-c2cc(C#N)cc(C3CC3)c2Cl)c1F,SOQMOWKEQCPPLQ-UHFFFAOYSA-N
rxn:4:188221:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(C(=O)C[N+](=O)[O-])cc1,UIKOFNLLAFNWJQ-UHFFFAOYSA-N
rxn:4:188596:229171,CCOc1c(-c2cnc(C)nc2Cl)cc(Cl)cc1[N+](=O)[O-],LRDIUEMNCWPINH-UHFFFAOYSA-N
rxn:4:176563:226028,CCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)c(C#N)c2F)cc1Cl,JBVBNKQAWPKZHM-UHFFFAOYSA-N
rxn:4:217356:226144,C[Si](C)(C)C#Cc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1,IJIJLNYCFHRXHI-UHFFFAOYSA-N
rxn:4:178757:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)c(C(=O)C(F)(F)F)c2)ccc1Cl,BRLAIPJFKXZSQE-UHFFFAOYSA-N
rxn:4:188602:228956,CCOc1c(-c2cc(F)c(Cl)cc2F)ccc(F)c1[N+](=O)[O-],SHFSNHHJDBKTOX-UHFFFAOYSA-N
rxn:4:189747:223366,CN(C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)c(Cl)c1)c1cccc(F)c1,MIZISJCARHWRIV-UHFFFAOYSA-N
rxn:4:218439:227550,CCOc1ccc(-c2c(C)[nH]c3c(Cl)ncnc23)c(F)c1Cl,WMEGXURDDMLYCT-UHFFFAOYSA-N
rxn:4:195467:223385,Cc1cc(C#N)cc(Cl)c1-c1cc(C=NO)ccc1Cl,LCWXCKUCIBLZPT-UHFFFAOYSA-N
rxn:4:201250:228891,COC(=O)c1cc(C#N)cc(-c2cncc(Cl)c2C#N)c1[N+](=O)[O-],SJEWZFSDWNDMFU-UHFFFAOYSA-N
rxn:4:218160:227118,Cc1c(-c2c(F)ccc3[nH]nnc23)cc(Cl)cc1C1CC1,KNLKNLVIMLYUPI-UHFFFAOYSA-N
rxn:4:188221:227981,O=C(C[N+](=O)[O-])c1ccc(-c2ccc(C3CC3)cc2Cl)cc1,UHSZEGIIDHTSRT-UHFFFAOYSA-N
rxn:4:173999:226043,CCOC(=O)c1cc(OCC)c(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1F,SEZCOMIJHINSJS-UHFFFAOYSA-N
rxn:4:217621:223920,CN(C(=O)c1ccc(-c2cc(F)cc3c2nnn3C2CC2)c(Cl)c1)C1CCCCC1,ATRUNXMAGAEFHW-UHFFFAOYSA-N
rxn:4:198637:224648,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(Cl)c3cnccc23)c(Cl)c1,RSCZPPHMMRVZLG-UHFFFAOYSA-N
rxn:4:191333:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(CC#N)c(Cl)c1,RXXSGGPUUNPYQK-UHFFFAOYSA-N
rxn:4:210460:227118,Cc1c(-c2ccc(C)c3c(Cl)c(C#N)cnc23)cc(Cl)cc1C1CC1,UKNFGKMAYZKYEQ-UHFFFAOYSA-N
rxn:4:178810:224302,COC(=O)c1oc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C,BMMFKWHBEOZOTB-UHFFFAOYSA-N
rxn:4:201252:229097,COC(=O)c1c(C#N)ccc(-c2cnc(F)c(C)c2)c1[N+](=O)[O-],UNHTZECQCHPXQW-UHFFFAOYSA-N
rxn:4:207304:226043,COc1c(F)cc(Cl)c(-c2ccc(OC)c3c(C#N)nccc23)c1[N+](=O)[O-],CDLJXIQEPXCBBI-UHFFFAOYSA-N
rxn:4:211563:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cc3[nH]ncc3cc2F)c1F,LJJBFHVXRLGPLM-UHFFFAOYSA-N
rxn:4:212071:223910,COc1ccc(COc2cccc(-c3cc(C)c4c(Cl)n[nH]c4c3)c2Cl)cc1,GECIIHNMSGCUOG-UHFFFAOYSA-N
rxn:4:178760:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(C(=O)C(F)(F)F)ccc2F)ccc1Cl,LUFSMSVZMREHEJ-UHFFFAOYSA-N
rxn:4:191839:226923,Cc1cc(-c2cc(C)c(C3CC3)cc2C)ccc1CC#N,FRNZPIYDXNVLBC-UHFFFAOYSA-N
rxn:4:195790:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(C3CC3)c(Cl)cn2)c1F,RVZWKZWAJQPHHW-UHFFFAOYSA-N
rxn:4:178737:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)cc2C(=O)C(F)F)c1F,XLUGLBVZUTXORJ-UHFFFAOYSA-N
rxn:4:217536:227112,CCn1cc(-c2cc(Cl)c(C3CC3)cc2C)c2ncnc(Cl)c21,GVHTXBZLZOXRSC-UHFFFAOYSA-N
rxn:4:217914:225305,FC(F)(F)c1cc(-c2nc(Cl)n[nH]2)cnc1C1CCC1,ONXCLVTZJINCOJ-UHFFFAOYSA-N
rxn:4:188596:228911,CCOc1c(-c2ccc(OC)nc2F)cc(Cl)cc1[N+](=O)[O-],IYSHWRQCOXMPTG-UHFFFAOYSA-N
rxn:4:220574:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cccc(N=[N+]=[N-])n1,VMOMZOJCXHHADF-UHFFFAOYSA-N
rxn:4:216372:228380,N#Cc1ccc(-c2nc([N+](=O)[O-])c[nH]2)c(F)c1Cl,VJUQDCROHWLMAM-UHFFFAOYSA-N
rxn:4:205670:226340,N#Cc1cc(-c2c(C3CCC3)ccnc2C#N)c(Cl)c(C2CC2)c1,WNHSKXJXVOXIMM-UHFFFAOYSA-N
rxn:4:194964:223385,N#Cc1cc(Cl)cc(-c2cc(C=NO)ccc2Cl)c1F,BNIPWBJQXBPAKM-UHFFFAOYSA-N
rxn:4:189227:227118,Cc1c(-c2cc(F)c(C(=O)ON3C(=O)CCC3=O)c(F)c2)cc(Cl)cc1C1CC1,BVSAFSQDBMRNBV-UHFFFAOYSA-N
rxn:4:201255:228936,COC(=O)c1c(C#N)cc(-c2c(F)ncc(Cl)c2C)cc1[N+](=O)[O-],VHQBZULNEMIPOJ-UHFFFAOYSA-N
rxn:4:188744:227981,COc1cc(-c2ccc(C3CC3)cc2Cl)ccc1C=C[N+](=O)[O-],MBHQFURARRFUIV-UHFFFAOYSA-N
rxn:4:220296:229028,Cc1cc(Cl)ccc1-c1ccc(Cc2nnn[nH]2)cc1,LMHXMDCBQAYSAR-UHFFFAOYSA-N
rxn:4:217536:227986,CCn1cc(-c2ccc(Cl)c(C3CC3)c2)c2ncnc(Cl)c21,FGDPOCSINPUJKP-UHFFFAOYSA-N
rxn:4:217356:226262,CCCCOc1cccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1Cl,FSDBOAGFMORHID-UHFFFAOYSA-N
rxn:4:220564:226775,COC(=O)c1cc(F)c(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,QQCOMPTYTYRQLI-UHFFFAOYSA-N
rxn:4:222084:226874,O=C1C2N=NN(Cc3nc(-c4ccc(-c5c(Cl)cccc5OC(F)(F)F)cc4)no3)C2C(=O)N1c1ccccc1,JWAGBGYWJMCPEC-UHFFFAOYSA-N
rxn:4:213484:226336,CCOC(=O)c1[nH]nc(-c2cc(C#N)c(C3CC3)cc2Cl)c1C#N,WQRBJSLAJXEWEX-UHFFFAOYSA-N
rxn:4:218164:226915,Clc1ncnc2c(-c3ccc(C4CCCC4)cc3)c[nH]c12,DRHBXGOOHKRRHC-UHFFFAOYSA-N
rxn:4:220837:226340,N#Cc1cc(-c2c[nH]c3ncnc(C#N)c23)c(Cl)c(C2CC2)c1,FSUOHKMQTSSGKV-UHFFFAOYSA-N
rxn:4:214418:227445,CCOC(=O)c1cnc(-c2cnc(Cl)c(C3CCC3)c2)nn1,FZRFBUNCVBBMRQ-UHFFFAOYSA-N
rxn:4:218439:224648,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1Cl,QCPIBJVHEQIBMJ-UHFFFAOYSA-N
rxn:4:217502:227367,CCOc1cc(Cl)c(-c2cc(C)c3c(C#N)n[nH]c3c2)cc1C,WXYLEQNNNNSUND-UHFFFAOYSA-N
rxn:4:217356:225566,CC1(COc2ccc(-c3cc(Cl)cn4c([N+](=O)[O-])cnc34)cc2)COC1,IHJUYQFTUXKCGP-UHFFFAOYSA-N
rxn:4:220437:228973,N#Cc1n[nH]c2cc(-c3c(Cl)cnc(F)c3F)cc([N+](=O)[O-])c12,BSFRYBAHMYIZPR-UHFFFAOYSA-N
rxn:4:217293:226853,COc1ccc(Cl)c(-c2c[nH]c3ncc(C#N)c(Cl)c23)c1[N+](=O)[O-],BMRCVKWPGYETIM-UHFFFAOYSA-N
rxn:4:221006:225310,FC(F)(F)c1cc(-c2n[nH]c3nc(Cl)cnc23)c(C2CC2)cc1Cl,JAGFPBKRPJMCOS-UHFFFAOYSA-N
rxn:4:201252:229125,COC(=O)c1c(C#N)ccc(-c2cncc(C)c2F)c1[N+](=O)[O-],AEJUGVBVNJGULS-UHFFFAOYSA-N
rxn:4:211657:223385,ON=Cc1ccc(Cl)c(-c2cc(F)c(Cl)c3[nH]ncc23)c1,DKIPNCOQJGTNMR-UHFFFAOYSA-N
rxn:4:214418:227112,CCOC(=O)c1cnc(-c2cc(Cl)c(C3CC3)cc2C)nn1,MTJUOODCGYWKEF-UHFFFAOYSA-N
rxn:4:178314:227911,CCc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C#N,FFEAJAWXVOKZKE-UHFFFAOYSA-N
rxn:4:189227:228175,CCOc1cccc(-c2cc(F)c(C(=O)ON3C(=O)CCC3=O)c(F)c2)c1Cl,GYHDJOWKLHBECT-UHFFFAOYSA-N
rxn:4:217357:227762,O=[N+]([O-])c1cc(-c2cccc(Cl)c2C(F)(F)F)cc2[nH]nc(Cl)c12,OZNCLJNHHUIVMA-UHFFFAOYSA-N
rxn:2:139863:164535,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc3ccccc3c21,AQKJEMRQPSBDNQ-UHFFFAOYSA-N
rxn:2:153842:123636,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cncc(C(C)C)c2)cc1,VZVIKOSMZSYVMA-UHFFFAOYSA-N
rxn:2:153842:98379,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCc3ccc(C4CC4)cc32)cc1,MCJSTBYPCQAGEZ-UHFFFAOYSA-N
rxn:2:138879:133412,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OC)c(C)c1,AINVNHGMJVFRCA-UHFFFAOYSA-N
rxn:2:138879:126337,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)c(C)cc1OC,RKUYJZBDSHCHJK-UHFFFAOYSA-N
rxn:2:138879:154752,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2ccnn2CC(C)C)c1,IJFNPIVZZTUAMJ-UHFFFAOYSA-N
rxn:2:138879:148647,COc1nccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)c1OC,RFEZMCAXCMDQRG-UHFFFAOYSA-N
rxn:2:91526:129749,CCCCn1nnnc1NC(CC)c1ccc(C(C)C)cc1C(C)C,ITYZQDAQKCIZRZ-UHFFFAOYSA-N
rxn:2:138879:172725,Cc1nc2c(NC(C)c3ccc(-c4cccc5c(C)[nH]nc45)c(C)c3)n[nH]c(=O)n2n1,NJYPJISORIBAAF-UHFFFAOYSA-N
rxn:2:73951:169150,Cc1nc2cc(-c3cc(C(C)Nc4cn[nH]c(=O)c4)ccc3C)ccc2o1,RAXGBVKSTVHHPV-UHFFFAOYSA-N
rxn:2:138879:154492,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2cnccn12,ZZAFAAZUEZNCDL-UHFFFAOYSA-N
rxn:2:138879:118941,CCC(C)C(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2occc2c1,ZROLCDHANPRERD-UHFFFAOYSA-N
rxn:2:138879:173103,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc(-c2cnco2)c1,RNKGWRCDZDKTCJ-UHFFFAOYSA-N
rxn:2:153842:82314,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)(C)C)nc1,DXKVAVKELMUZBU-UHFFFAOYSA-N
rxn:2:68063:170620,CCn1c(NC(C)c2ccc(-c3cc4ccc(OC)cc4[nH]3)cc2OC)n[nH]c1=O,PPXQXTWZDWJUNL-UHFFFAOYSA-N
rxn:2:153842:115527,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2cnn3C(C)C)cc1,RANGPLTUFKYTJH-UHFFFAOYSA-N
rxn:2:138879:169739,CCOc1ccc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cc1C,IMAABKQVWSSSGI-UHFFFAOYSA-N
rxn:2:68063:163156,CCn1c(NC(C)c2cc(C)ccc2-c2ccc3c(c2)CCO3)n[nH]c1=O,TZDWCDXBKOCBOE-UHFFFAOYSA-N
rxn:2:138879:72000,COc1cc2c(cc1C)CCCCC2Nc1n[nH]c(=O)n2nc(C)nc12,LZLBUHFXGLFPOV-UHFFFAOYSA-N
rxn:2:138879:148708,CCOc1cc(C)nc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)n1,LWXVHBNGZJPFBM-UHFFFAOYSA-N
rxn:2:68063:172647,CCOc1cc(C)c(-c2ccc(C(CC)Nc3n[nH]c(=O)n3CC)c(C)c2)c(C)c1,WUSRBJVEKASLIJ-UHFFFAOYSA-N
rxn:2:92749:169977,CCc1cccc2c(C(Nc3nnn[nH]3)C(CC)CC)c[nH]c12,PFOZRYKIEAZAGW-UHFFFAOYSA-N
rxn:2:138879:158214,Cc1nc2c(NC(C)c3ccc(C)c(-c4cccc5[nH]ncc45)c3)n[nH]c(=O)n2n1,QHPHXTIGHGADCT-UHFFFAOYSA-N
rxn:2:147486:163180,Cc1ccc(C)c(-n2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)n2)c1,UGOPZWOBHYHINO-UHFFFAOYSA-N
rxn:2:138879:111741,Cc1nc2c(NC(C)c3cc(C)n(C(C)C)c3C)n[nH]c(=O)n2n1,DDXPKOJXDFHTHH-UHFFFAOYSA-N
rxn:2:138879:171036,COc1c(-c2cccc(C3CC3)c2)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,DJNQOBFDWZGQJX-UHFFFAOYSA-N
rxn:2:138879:72473,Cc1nc2c(NC(C)c3cccc(N4CCCCC4)c3)n[nH]c(=O)n2n1,VRJSOSQPKSXKHF-UHFFFAOYSA-N
rxn:2:153842:125826,Cc1cc2c(cc1C)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)C(C)C2,CUXHWZCEQLUOEZ-UHFFFAOYSA-N
rxn:2:73951:171782,COc1cc(C)c(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)c(C)c1,YTQWVUGAVKYLJF-UHFFFAOYSA-N
rxn:2:153842:137475,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3ccc(N(C)C)cc3)C2)cc1,GWQMBYFXPTUBSE-UHFFFAOYSA-N
rxn:2:147486:156438,CCn1cc(-c2ccc3oc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)cc3c2)ccc1=O,DXHMSYJWBGEJHF-UHFFFAOYSA-N
rxn:2:138879:169987,Cc1nc2c(NC(C)c3c(C)cc(-c4cc5ccccc5n4C)cc3C)n[nH]c(=O)n2n1,SJRUYMIQACREAG-UHFFFAOYSA-N
rxn:2:138879:170081,Cc1ccc(-c2ccc3n[nH]c(C)c3c2)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c1,QVMVTJOEXRFRBE-UHFFFAOYSA-N
rxn:2:153842:81752,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cc3ccccc3o2)C2CC2)cc1,JIXLMGYDZIHPMN-UHFFFAOYSA-N
rxn:1:62688:26375,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1c(Cl)cccc1CO,IFIAGSZYPMLBAJ-UHFFFAOYSA-N
rxn:1:62688:23679,CCC(C)(OC(N)=O)c1cn(-c2cc(I)cc(I)c2I)nn1,PEAUOVLKAQNQTN-UHFFFAOYSA-N
rxn:1:43697:12195,CO[C@@H]1CNC[C@H]1c1cn(-c2cc(Cl)ccc2I)nn1,TVVXVMLQDRWBEN-TVQRCGJNSA-N
rxn:1:59878:8701,CC1(C)CNC1c1cn(Cc2c(Br)cccc2Br)nn1,JVPABJVBPQCYMI-UHFFFAOYSA-N
rxn:1:62688:12175,Ic1cc(I)c(I)c(-n2cc(C3(c4ccccc4)CCCNC3)nn2)c1,SHDOVDKJFHADKF-UHFFFAOYSA-N
rxn:1:64149:1138,O=C(CCCCl)c1cn(Cc2ccc(I)cc2)nn1,VSWCLECUPLUJIN-UHFFFAOYSA-N
rxn:1:62688:3434,CN1CC(=O)OB(c2cn(-c3cc(I)cc(I)c3I)nn2)OC(=O)C1,ONJPQQZJLUOXEN-UHFFFAOYSA-N
rxn:1:62688:12256,NCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,BQHNIEWLABEJGJ-UHFFFAOYSA-N
rxn:1:42029:27540,Cc1ccc(-n2cc(C3CC(=O)N(c4nnc(C5CC5)[nH]4)C3)nn2)cc1I,IDPSWYADTUSLFQ-UHFFFAOYSA-N
rxn:1:62688:15037,O=c1cc(I)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)[nH]1,KYVWOFLFMUXHGI-UHFFFAOYSA-N
rxn:1:59847:23190,OCC1(Cc2cn([C@@H]3CCCCC[C@H]3I)nn2)CC(F)(F)C1,UMICMEHPXYFYJO-CHWSQXEVSA-N
rxn:1:64596:2058,NC1(c2cn(Cc3ccccc3I)nn2)CCOC1,RJYKOVHCFPKKKY-UHFFFAOYSA-N
rxn:1:53562:23101,CC1(C)CNCC1c1cn(Cc2ccc(Br)cc2I)nn1,BKBKMHBXCMVWNC-UHFFFAOYSA-N
rxn:1:41718:771,Brc1ccc(I)c(-n2cc(CCC3(CCI)N=N3)nn2)c1,GSZLODGUDFNLSC-UHFFFAOYSA-N
rxn:1:51356:7341,Oc1nc(Br)ccc1-c1cn(Cc2ccc(F)nc2Br)nn1,JFULHEIWWKAZEV-UHFFFAOYSA-N
rxn:1:62458:2788,Oc1c(Br)cc(Br)cc1-c1cn(CC23CNCC(C2)C3)nn1,WSIAWDHVYAMMJU-UHFFFAOYSA-N
rxn:1:49136:8693,COC(CO)Cn1cc([Si](C)(C)CCCI)nn1,ZSCLBAURZZCQEE-UHFFFAOYSA-N
rxn:1:62688:39034,CCC(OCc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)O,JJGNUWXJNZGDGA-UHFFFAOYSA-N
rxn:1:62688:23835,NC[C@@H]1CC[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,KPTYSDPSMCZUGE-CBAPKCEASA-N
rxn:1:62649:846,O=c1[nH]ncc(-n2cc(Cn3cc(I)cn3)nn2)c1Br,HZXPPVKLAALKOM-UHFFFAOYSA-N
rxn:1:53452:8693,C[Si](C)(CCCI)c1cn(C2CC3CCC2(N)C3)nn1,TYECPGWIPLISLY-UHFFFAOYSA-N
rxn:1:42376:161,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)n1,FDWRCCZDFOLSJS-UHFFFAOYSA-N
rxn:1:53562:38152,CN(C)C1(c2cn(Cc3ccc(Br)cc3I)nn2)CC1,NUJZYVRONIDSJN-UHFFFAOYSA-N
rxn:1:62688:2086,CC1(C)C(c2cn(-c3cc(I)cc(I)c3I)nn2)C1(C)C,FMJDKGWFMMOZJU-UHFFFAOYSA-N
rxn:1:60111:23190,OCC1(Cc2cn(I)nn2)CC(F)(F)C1,AWXIFPRNTXDCBW-UHFFFAOYSA-N
rxn:1:62688:3819,C[C@@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,IBJMXZDYKOERLB-RXMQYKEDSA-N
rxn:1:62688:32243,CN1CC[C@@H](c2cn(-c3cc(I)cc(I)c3I)nn2)[C@](C)(CO)C1,OHSXEIUGRBUVTR-ZBEGNZNMSA-N
rxn:1:60026:31313,O=c1ccc(-c2cn([C@@H]3CCc4c(Br)cccc43)nn2)n[nH]1,HFURNYZLYJEMHY-CQSZACIVSA-N
rxn:1:62688:2371,CC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)Nc1cc(C(=O)O)ccn1,NCLFYSPSTOFVQK-UHFFFAOYSA-N
rxn:1:42412:1570,ON=Cc1cc(I)c(OCc2cn(CCCCBr)nn2)c(I)c1,UGPUOCHMNNYNGG-UHFFFAOYSA-N
rxn:1:47638:5997,O=c1[nH]ncc(-n2cc(Cn3ccc(I)n3)nn2)c1Cl,BTMIYJPMGXBCFN-UHFFFAOYSA-N
rxn:1:60013:2788,CN[C@H](C)Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,LPDSWVJQKMNSDL-SSDOTTSWSA-N
rxn:1:53562:2228,NC(c1cn(Cc2ccc(Br)cc2I)nn1)C1CCC1,WITZSZXNOSZIPP-UHFFFAOYSA-N
rxn:1:62688:28773,CNCC1C(c2ccccc2-c2cn(-c3cc(I)cc(I)c3I)nn2)C1(F)F,HRDZNBBIEFZGNS-UHFFFAOYSA-N
rxn:1:60028:31313,O=c1ccc(-c2cn([C@H]3CCc4c(Br)cccc43)nn2)n[nH]1,HFURNYZLYJEMHY-AWEZNQCLSA-N
rxn:5:198750:226924:223456,Cc1cc(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c(C)c(C2CC2)c1,OMSXTEUTNLWGMJ-UHFFFAOYSA-N
rxn:5:180876:223456:228599,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C)c1,JAWWUMQRFHFTEL-UHFFFAOYSA-N
rxn:5:197412:226142:223456,COc1cccc2c(-c3cccc(OC4CCCC4)c3)cnc(-c3ccc(=O)[nH]n3)c12,YUGJEECPVYVYPD-UHFFFAOYSA-N
rxn:5:198636:227975:223456,C[Si](C)(C)c1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,XOBFLYMZBREWJG-UHFFFAOYSA-N
rxn:5:195790:223456:226917,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)cc(C(C)(C)C)c1,COGNIWOPIHNICI-UHFFFAOYSA-N
rxn:5:199055:228254:223456,COc1ccc(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2)c(C)c1F,CCBPDLZHJIYCPO-UHFFFAOYSA-N
rxn:5:182441:223456:227113,Cc1cc(F)c(C2CC2)cc1-c1cccc(-c2ccc(=O)[nH]n2)c1,VNZNIAXINYMHCP-UHFFFAOYSA-N
rxn:5:181280:228131:223456,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(CC#N)c1,KGAMXMAQHLYYSC-UHFFFAOYSA-N
rxn:5:182891:223369:228637,Cc1cc(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c(C)cc1F,BYIQQVJANMUHEN-UHFFFAOYSA-N
rxn:5:178616:226676:227545,CCOc1ccc(F)c(-c2oc(C(=O)OC)cc2-c2ccc(-n3cccn3)cc2F)c1F,SNNDJBUNINIZQO-UHFFFAOYSA-N
rxn:5:180876:223456:226959,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)CC(C)(C)O2,GRONVDWHTSSMKS-UHFFFAOYSA-N
rxn:5:182653:223315:223456,Cc1ccc2[nH]ncc2c1-c1coc2c(-c3ccc(=O)[nH]n3)cccc12,DQNQDHUXPOWNGS-UHFFFAOYSA-N
rxn:5:194934:228536:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2ccoc12,XKDHMQSJJXDRHX-UHFFFAOYSA-N
rxn:5:180141:223011:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3[nH]ncc3cc2OC(C)C)cc1,TWPSLZXRAJYVPE-UHFFFAOYSA-N
rxn:5:194934:227107:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1cc(C)cc(C2CC2)c1F,CFOHOIMGLCISCP-UHFFFAOYSA-N
rxn:5:192965:227034:223456,Cc1cc(Oc2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1c(C#N)cccc1C1CC1,NGLFUWZSFVTJKB-UHFFFAOYSA-N
rxn:5:194934:226928:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2ccn(CC)c12,RVBVBCDZCPFOPB-UHFFFAOYSA-N
rxn:5:194944:223456:225815,N#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(C3CC3)cc2C(F)(F)F)c1,NIBSJWSHBONNGQ-UHFFFAOYSA-N
rxn:5:198636:223456:226134,Cc1c(-c2cc3cccc(-c4ccc(=O)[nH]n4)c3cn2)cc(C#N)cc1C1CC1,DURMHQGVKJQCPS-UHFFFAOYSA-N
rxn:5:183217:227115:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OC(C)(C)CC3=O)c(F)cc1C1CC1,GVELYGSXUHTLLR-UHFFFAOYSA-N
rxn:5:198685:227117:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(C2CC2)cc(C)c1F,IOTVBDKOIGSELX-UHFFFAOYSA-N
rxn:5:194946:228007:223324,Cc1cc(-c2cccc(-c3cc(F)ccc3C3CC3)c2C#N)cc2[nH]ncc12,MFCAPHVTTZAFHC-UHFFFAOYSA-N
rxn:5:195464:228927:223324,COc1nccc(F)c1-c1cc(C)cc(-c2cc(C)c3cn[nH]c3c2)c1C#N,REIOIJIWAMUPAB-UHFFFAOYSA-N
rxn:5:194936:223456:226923,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1C,ALQWNLFXECWUGN-UHFFFAOYSA-N
rxn:5:196331:223456:228124,CCOc1cc(C)c(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)n3)cc2)cn1,RIDZGYRZGWANDO-UHFFFAOYSA-N
rxn:5:196677:223456:225603,N#CC1(c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2F)CCC1,IEDUBBVHMHPISQ-UHFFFAOYSA-N
rxn:5:195524:225816:223456,CCc1cc(-c2cc(C3CC3)ccc2C(F)(F)F)cnc1-c1ccc(=O)[nH]n1,HYENTZLPWBLFFK-UHFFFAOYSA-N
rxn:5:198685:227948:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(C2CC2)cnc1C,HITTYLCCJFDNEC-UHFFFAOYSA-N
rxn:5:199076:226907:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cccc4c3CCC43CC3)c2c1,NPUFXNDSKWSABB-UHFFFAOYSA-N
rxn:5:182891:223369:227102,CC(C)(C)c1ccc(F)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c1,OUGFLNLEBVNYDJ-UHFFFAOYSA-N
rxn:5:198636:227107:223456,Cc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c(F)c(C2CC2)c1,PCGVPJZCMJWMGA-UHFFFAOYSA-N
rxn:5:182891:223456:227952,Cc1cc(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c(C)cc1C#N,IOLJOAUMNPRIOB-UHFFFAOYSA-N
rxn:5:181957:228865:223456,CCOc1cnc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)cn1,LOWYGSFOKDMNGW-UHFFFAOYSA-N
rxn:5:198435:227869:223456,CC1Cc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)ccc2O1,AOABSIHUPRLIBU-UHFFFAOYSA-N
rxn:5:195795:223337:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cc4cc[nH]c4cc3F)cn2)n[nH]1,RXJITHQHTRDEAD-UHFFFAOYSA-N
rxn:5:199128:225511:223456,COc1cc(C)c2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4ccc(C)nc34)ccc2n1,UOSQYIRHEZGSBT-UHFFFAOYSA-N
rxn:5:178616:226181:228136,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2ccc(OC3CC3)nc2)o1,BHNIQEDZKQEGGD-UHFFFAOYSA-N
rxn:5:182891:223324:228156,COc1ccc(OC)c(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)c1,WPTDYGCRXIMQID-UHFFFAOYSA-N
rxn:5:178711:223456:227447,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(C2CC2)c1F,DRHTYCQZGSXLDS-UHFFFAOYSA-N
rxn:5:192170:226134:223456,Cc1c(-c2nc(-c3ccc(=O)[nH]n3)ccc2OC(C)C)cc(C#N)cc1C1CC1,KDBCZTSUAZMQTC-UHFFFAOYSA-N
rxn:5:195795:226326:223456,N#CC1(c2cccc(-c3cnc(-c4ccc(=O)[nH]n4)cc3C3CC3)c2F)CC1,RFYWFWRROFUUNP-UHFFFAOYSA-N
rxn:5:179197:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CC2)cc(C#N)cc1C1CC1,QVSXZOHXTUSQGG-UHFFFAOYSA-N
rxn:5:178712:223456:228516,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(CC)c1,ZNCOGFFISUDUGU-UHFFFAOYSA-N
rxn:5:182891:223369:227070,CCOc1cc(C)c(C)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,JYLYCZCYHAFNLT-UHFFFAOYSA-N
rxn:5:198543:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)cc(C2CC2)c1,TUHAFFNDSVOVOY-UHFFFAOYSA-N
rxn:5:180881:223456:227107,C#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C)cc(C2CC2)c1F,KNEZZEQIPRBJSY-UHFFFAOYSA-N
rxn:5:183061:225879:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCOCC3)cc2F)C1=O,STGVIDXLGZQTSF-UHFFFAOYSA-N
rxn:5:197453:223456:225841,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cc(F)cc(-n2cnc(C)c2)c1,VAIJZUWFKFEPPE-UHFFFAOYSA-N
rxn:5:194934:227134:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-c2ccoc2)c1,ZLWROIZNLIGIGH-UHFFFAOYSA-N
rxn:5:195957:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3cnco3)c2)cc(C#N)cc1C1CC1,TXHBGMAVUNNKGY-UHFFFAOYSA-N
rxn:5:178712:223456:226907,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc2c1CCC21CC1,OKCIZBDHLTZKKB-UHFFFAOYSA-N
rxn:5:188957:227117:223456,Cc1cc(C2CC2)cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2OCC(C)C)c1F,DJNHYUQNSXBZNG-UHFFFAOYSA-N
rxn:5:192084:223456:227107,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)c(F)c(C2CC2)c1,SSABLPZDYJZTJF-UHFFFAOYSA-N
rxn:5:178616:225689:228312,COC(=O)c1cc(-c2ccc(-c3ccccc3F)nc2)c(-c2cc(C#N)ncc2OC)o1,QDBFMWHRIUEVNG-UHFFFAOYSA-N
rxn:5:181852:223456:225841,Cc1cn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3C(C)(C)C)c2)cn1,GNUSPJIZTGUPEK-UHFFFAOYSA-N
rxn:5:179537:223456:226134,CCOc1cc(C)c(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,DKINEULMFKGGRX-UHFFFAOYSA-N
rxn:5:191339:227988:223456,N#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2CC2)c1F,LIXYBGFNKINHNU-UHFFFAOYSA-N
rxn:5:195924:223456:228207,O=c1ccc(-c2cc(-c3cc(C4CC4)cnc3F)c(-c3ccoc3)cn2)n[nH]1,BHKRQQIBGHZTQP-UHFFFAOYSA-N
rxn:5:181959:229098:223456,Cc1cc(F)ncc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2C)cc1,ZKDRIRONCOGKOH-UHFFFAOYSA-N
rxn:5:180876:223456:226211,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)CCN2C(C)=O,ZBAQCGUBHQLCSH-UHFFFAOYSA-N
rxn:5:181576:223456:227035,CC(C)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,QRRQJMJUXIQDES-UHFFFAOYSA-N
rxn:5:182891:223369:227113,Cc1cc(F)c(C2CC2)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,BHMFOUFVDWKEPV-UHFFFAOYSA-N
rxn:5:194934:226051:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OC(F)(F)F)ccc(F)c1F,DFSKBGGSZLNGQD-UHFFFAOYSA-N
rxn:5:181737:228400:223456,COc1c(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2)ccc(F)c1F,TVEKFANWBNRMMC-UHFFFAOYSA-N
rxn:5:182581:227107:223456,Cc1cc(-c2c(C)ccc(-c3ccc(=O)[nH]n3)c2C)c(F)c(C2CC2)c1,OKDQSSKSSUSKCA-UHFFFAOYSA-N
rxn:5:198670:229292:223324,Cc1occc1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,RBXYJNNDFKBKSU-UHFFFAOYSA-N
rxn:5:194934:227034:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(C#N)cccc1C1CC1,APZNZMKBUNZVDJ-UHFFFAOYSA-N
rxn:5:194934:228170:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OCC,JBQLEVDCBVCYDE-UHFFFAOYSA-N
rxn:5:194934:223217:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2c(=O)[nH]ccc2c1,HDJYKINSUJFQDA-UHFFFAOYSA-N
rxn:5:182817:226676:223456,O=c1ccc(-c2ccc3c(-c4ccc(-n5cccn5)cc4F)cccc3c2)n[nH]1,MYHRNSYFOPTMKC-UHFFFAOYSA-N
rxn:5:177274:223456:227035,CC(C)OCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,ZFWDSZYNACDLJN-UHFFFAOYSA-N
rxn:5:199076:225816:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)ccc3C(F)(F)F)c2c1,XSVGFVXHYMUUIB-UHFFFAOYSA-N
rxn:5:198636:225944:223456,CC(C)Oc1c(F)cc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1F,WLIMIIUGZLAYLS-UHFFFAOYSA-N
rxn:5:181957:222416:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1,MJYYQNCJGLCLJV-UHFFFAOYSA-N
rxn:5:198636:227293:223456,CC(C)(C)Oc1cncc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,KPSSWRJWUMHHBA-UHFFFAOYSA-N
rxn:5:181957:223380:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1,PHSGQMGOBRTEAX-UHFFFAOYSA-N
rxn:5:182846:223456:227053,CC(C)(C)Oc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2C(=O)CC3)c1,DLVYTFDIBSPXKI-UHFFFAOYSA-N
rxn:5:194936:223456:227155,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2cnn(C)c2c1,JZKMRWOTZXZQCU-UHFFFAOYSA-N
rxn:5:179189:223456:227283,CCC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C2CC2)c1,IXOABLWWLPYJBC-UHFFFAOYSA-N
rxn:5:197413:226854:229052,CCCn1nccc1-c1cc2nccc(-c3c(F)ccc(OC)c3[N+](=O)[O-])c2cc1OC,QFGZGWIOEUPHRV-UHFFFAOYSA-N
rxn:5:194934:227356:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)c(F)cc1OCC,MYYLZUQBYPTTHO-UHFFFAOYSA-N
rxn:5:181281:223456:226744,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C(F)(F)F)c(CC)c1,DLOTVJGNVCHMNI-UHFFFAOYSA-N
rxn:5:198636:227337:223456,CC(C)Oc1ccc(F)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,SVWJTBOQRVNVOQ-UHFFFAOYSA-N
rxn:5:199082:223456:222991,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(N2CCCC(O)C2)cc1,XTSCCXQWPVTWGT-UHFFFAOYSA-N
rxn:5:178712:223456:227026,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C#N)c(C2CC2)c1,SETZEBJVHOOBLZ-UHFFFAOYSA-N
rxn:5:178711:223456:228018,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(C2CC2)c1,BXWCTSQHBMAESU-UHFFFAOYSA-N
rxn:2:138879:117232,Cc1nc2c(NC(C)c3ccc(-c4ccoc4)cc3C)n[nH]c(=O)n2n1,HWXUYZATPCWLHY-UHFFFAOYSA-N
rxn:2:139209:92440,Cc1ccc(C(C)(C)C)cc1CCCC(Nc1n[nH]c(=O)[nH]1)C(C)C,MVQLDDXEEDEQDG-UHFFFAOYSA-N
rxn:2:93644:144905,Cc1cc(C(C)Nc2cn[nH]n2)c2cccc(C(C)C)c2n1,RNSNIOAQBFWURC-UHFFFAOYSA-N
rxn:2:101937:164535,CCc1c(CC2CC2)n[nH]c1NC1CCCc2ccc3ccccc3c21,ZYRBINQALMZFEZ-UHFFFAOYSA-N
rxn:2:73951:172290,Cc1cc(C(C)Nc2cn[nH]c(=O)c2)ccc1-c1cccc(C2CC2)c1,ZZVSLZHPEJCHRI-UHFFFAOYSA-N
rxn:2:147486:148042,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc2cc(-c3ccnn3C)ccc2oc1=O,SHYCFPSESKFGRY-UHFFFAOYSA-N
rxn:2:138879:157676,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(N(C)C)nc1,UVGJIWSZXOPQAR-UHFFFAOYSA-N
rxn:2:147486:164385,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc2cc(-c3cnn(C4CCOC4)c3)ccc2o1,STBMQVYRQZSIHN-UHFFFAOYSA-N
rxn:2:147486:142835,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc3c(c2)oc(=O)n3C)cc1,SVIDRWLPFJLORY-UHFFFAOYSA-N
rxn:2:153842:95544,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cccc(C3CC3)c2)C(C)C)cc1,OQIGKEMXYQFTLV-UHFFFAOYSA-N
rxn:2:138879:136837,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(C2CC2)c1,XZVYQOREIYMSTC-UHFFFAOYSA-N
rxn:2:73951:171236,CCOc1cc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)ccc1OC,CUVNIDUEFOFTDY-UHFFFAOYSA-N
rxn:2:138879:74223,CCOc1c(C)cc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C,OEPBPVDWQCTATI-UHFFFAOYSA-N
rxn:2:138879:145388,COc1ccc2nc(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3OC)[nH]c2c1,CGIWSKTYWWPVLW-UHFFFAOYSA-N
rxn:2:153842:92484,CCc1cccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C)c1,DCXOEFVOGGYLTL-UHFFFAOYSA-N
rxn:2:111229:164535,CC1(C)CCCc2c1n[nH]c2NC1CCCc2ccc3ccccc3c21,JBVMPCIJYKSOPW-UHFFFAOYSA-N
rxn:2:162921:81380,COc1cc(NC(c2cn[nH]c2)C(C)(C)C)ccc1C(F)(F)c1nnn[nH]1,BYVIYRHEVLEHCB-UHFFFAOYSA-N
rxn:2:138879:161293,COCc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)cc1,BUXZOAWTWLQICE-UHFFFAOYSA-N
rxn:2:138879:74143,C=C=Cc1cccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c1C,HWLYMFKZIXIZEX-UHFFFAOYSA-N
rxn:2:138879:89120,Cc1nc2c(NC(C)c3cccc(CC(C)C)c3)n[nH]c(=O)n2n1,QJBCGTPXNUVYPM-UHFFFAOYSA-N
rxn:2:138879:126060,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC1CCC(C)CC1,RRBNWYBIZUAJKP-UHFFFAOYSA-N
rxn:2:92233:164535,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc3ccccc3c21,PLLNNLVQWFOUNL-UHFFFAOYSA-N
rxn:2:97817:134926,CCC(C)c1[nH]nc(NC2CCCc3ccc(C(C)(C)C)cc32)c1C,NQCCLUNMJNRAPA-UHFFFAOYSA-N
rxn:2:138879:72366,CCOc1cccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2(C)CC2)c1,NSLBKJWMFBZVPC-UHFFFAOYSA-N
rxn:2:81212:144905,Cc1cc(C(C)Nc2nnn[n-]2)c2cccc(C(C)C)c2n1,QFUSEORIMXCFOK-UHFFFAOYSA-N
rxn:2:153842:132675,CCn1ncc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C)c1C,WLZGBXCGCDHYMF-UHFFFAOYSA-N
rxn:2:138879:169840,Cc1nc2c(NC(C)c3ccc(-c4coc5ccccc45)c(C)c3)n[nH]c(=O)n2n1,MAPCJHCESQEUGP-UHFFFAOYSA-N
rxn:2:93644:112249,CCc1cc(CC)c(C(CC)Nc2cn[nH]n2)c(CC)c1,HFQMVYBIPVHORM-UHFFFAOYSA-N
rxn:2:139863:107573,CCC(C)c1ccc2c(c1)C(Nc1[nH]nc(C(C)C(C)C)c1C)CCC2,HYFVWMLQJPVUBC-UHFFFAOYSA-N
rxn:2:138879:169596,CCn1ccc2cc(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3OC)ccc21,SSXMYYHJFWHPNQ-UHFFFAOYSA-N
rxn:2:138879:145280,COc1ncc(-c2ccc3oc(=O)c(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)cc3c2)cn1,KNPGKWGVELWTHN-UHFFFAOYSA-N
rxn:2:90291:81380,Cc1ccc(NC(c2cn[nH]c2)C(C)(C)C)c(C)c1C(C)C,HKXOTMDAIOELMW-UHFFFAOYSA-N
rxn:2:138562:173074,CCC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1cccc(-c2cn(C)c3ccccc23)c1,QXKNSWVCCRKZGO-UHFFFAOYSA-N
rxn:2:79210:66477,CCc1cccc2c1C(Nc1[nH]nc(C3CCCC3)c1CC)CCC2,RQWHBLJWOQEZEP-UHFFFAOYSA-N
rxn:3:60338:2123:136153,Cc1ccccc1[C@@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,DEQAWAGYTTYHNE-AVKWCDSFSA-N
rxn:3:49156:38590:69112,COCC(C(=O)NCC1(C(C)C)COC1)n1cc(-c2cc(F)cc(F)c2)nn1,HCOLFNMZWMNRLZ-UHFFFAOYSA-N
rxn:3:60338:12191:70873,CC(C)CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccco1,PBGLDKOMYJMDPC-XRRBNZLQSA-N
rxn:3:60338:12191:72357,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccoc1,ABXKTSYOEFZRKV-CEWLAPEOSA-N
rxn:3:60338:3205:84972,CCCCC1(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC(F)(F)C4)nn3)c2)CC1,SUEGGMRUKRDXHB-UHFFFAOYSA-N
rxn:3:60338:2123:96508,Cc1cccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-QBGQUKIHSA-N
rxn:3:60338:32621:128438,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccc2occc2c1,GUWLBOOTACWXGD-RDTXWAMCSA-N
rxn:3:60338:2123:88966,Cc1ccccc1OC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)CC1,FJQXQTYVCHLZRO-UHFFFAOYSA-N
rxn:3:60338:3205:69896,O=C(NC[C@]1(c2ccccc2)C[C@H]1F)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,XLJXOFPQSZWQRA-GGAORHGYSA-N
rxn:3:41421:39535:113646,CCONC(=O)c1ccc(C=CCn2cc(C3(C4CC4)CC3)nn2)cc1C(F)(F)F,IIVQJLJZPWMYGN-UHFFFAOYSA-N
rxn:3:60338:32622:128438,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccc2occc2c1,GUWLBOOTACWXGD-KDOFPFPSSA-N
rxn:3:60338:31769:72940,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3=CCC(F)(F)CC3)nn2)c1)c1ccco1,OOCALNHIVKONCD-LJQANCHMSA-N
rxn:3:60338:2123:123944,Cc1ccccc1C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)C1CCCC1,LOKKLGQGTJHXSK-UHFFFAOYSA-N
rxn:3:60338:3205:110701,O=C(NC[C@@]1(c2ccccc2)CC1F)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,XLJXOFPQSZWQRA-JFGZAKSSSA-N
rxn:3:60582:38333:132551,C=CC[C@H](C(=O)NC1(C2CC2(C)C)CC1)n1cc(-c2cccc(F)c2)nn1,XAQQHBQKGWCQIQ-QNSVNVJESA-N
rxn:3:60338:32621:136153,Cc1ccccc1[C@@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,DEQAWAGYTTYHNE-DENIHFKCSA-N
rxn:3:60338:32622:91757,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccc2occc2c1,GUWLBOOTACWXGD-KSSFIOAISA-N
rxn:3:60580:38892:129658,C=CC[C@@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2ccc(F)cc2F)nn1,RNJGHGZWXADADQ-KRWDZBQOSA-N
rxn:3:60338:32622:110076,O=C(NCC1(c2ccccc2)CC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,FRLPUVVDOHXSPY-KRWDZBQOSA-N
rxn:3:60338:12191:113619,COc1ccc2c(c1)CC(C)CC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,NGTZCXXZWLPYGJ-DZYUDKDCSA-N
rxn:3:60338:3205:117125,O=C(N[C@H]1CC[C@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,FWEJOAZEWOXWKB-FPOVZHCZSA-N
rxn:3:60338:12191:105272,Cc1ccc(C(CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)o1,SCNJHNNAYWXBMS-XRRBNZLQSA-N
rxn:3:41420:38411:88237,CC1(c2cn(CC=Cc3ccc(C(=O)NOC4CC4)cc3C(F)(F)F)nn2)CC1,OVLDAAVXCMICAI-UHFFFAOYSA-N
rxn:3:60580:9305:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2cc(F)ccc2F)nn1,ASNCNJIFQWZFJJ-GOTSBHOMSA-N
rxn:3:50803:3205:110076,O=C(NCC1(c2ccccc2)CC1)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,DCKUNLBZQVBSBA-UHFFFAOYSA-N
rxn:3:60338:12191:77853,CC(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccco1,IUOPJXKVMKMSLZ-CXEJCQMISA-N
rxn:3:60338:2123:83469,Cc1ccccc1[C@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,DEQAWAGYTTYHNE-BPARTEKVSA-N
rxn:3:60338:32621:92508,O=C(NC1(c2ccccc2)CC2(CC2)C1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,RBXBXSIFFPZSTF-GOSISDBHSA-N
rxn:3:60338:32621:96508,Cc1cccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-BWKNWUBXSA-N
rxn:3:60338:32621:72940,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-SJLPKXTDSA-N
rxn:3:60338:32621:83469,Cc1ccccc1[C@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,DEQAWAGYTTYHNE-KNQAVFIVSA-N
rxn:3:60338:1728:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1,UENJBCXHCAMXSG-UHFFFAOYSA-N
rxn:3:60338:12191:99728,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccco1,PBGLDKOMYJMDPC-DFQSSKMNSA-N
rxn:3:43543:2659:88237,CC(C)(F)C(C)(C)c1cn(CC#Cc2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,ZABHIEFWJTXLRK-UHFFFAOYSA-N
rxn:3:59820:31525:113646,CCONC(=O)c1cc(-n2cc(-c3cnccc3CC)nn2)cc(C(F)(F)F)c1,DSWVHAZOJZLMBJ-UHFFFAOYSA-N
rxn:3:60338:39496:87574,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccco1,NCLINOMVGSZERJ-MPTUAUJUSA-N
rxn:3:60338:2123:128438,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc2occc2c1,GUWLBOOTACWXGD-IKJXHCRLSA-N
rxn:3:60582:38333:103173,C=CC[C@H](C(=O)NCC1(C2CC2)CCC1)n1cc(-c2cccc(F)c2)nn1,PLRBRXOQOBMPLU-LJQANCHMSA-N
rxn:3:60338:3205:121878,O=C(N[C@@H]1CC[C@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,FWEJOAZEWOXWKB-PZJWPPBQSA-N
rxn:3:60582:38333:100608,C=CC[C@H](C(=O)NC(Cc1ccccc1)C1CC1)n1cc(-c2cccc(F)c2)nn1,SIMPKJLDDRJLFM-JFGZAKSSSA-N
rxn:3:42680:39055:88237,O=C(NOC1CC1)c1ccc(C#CCn2cc(-c3cnc4ccccn34)nn2)cn1,HOYVKZJREQLARJ-UHFFFAOYSA-N
rxn:4:216392:225941,N#Cc1nc(Cl)ncc1-c1cnc(C2CC2)c(C(F)(F)F)c1,GARIDEYSOWDWFG-UHFFFAOYSA-N
rxn:4:220564:227112,Cc1cc(C2CC2)c(Cl)cc1-c1n[nH]c([N+](=O)[O-])n1,ZAAKQGTVINGYNP-UHFFFAOYSA-N
rxn:4:220296:228448,FC(F)c1ccc(-c2ccc(Cc3nnn[nH]3)cc2)c(Cl)c1,MERUCJVZLMQVAQ-UHFFFAOYSA-N
rxn:4:181908:226340,Cc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c(Cl)cc1C1OCCO1,MWDJPAWWOIEQTQ-UHFFFAOYSA-N
rxn:4:188221:228404,COc1c(F)ccc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c1Cl,LXAIIFNOWSWXOW-UHFFFAOYSA-N
rxn:4:212071:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc(C)c2c(Cl)n[nH]c2c1,BXFQALDLGVFFLH-UHFFFAOYSA-N
rxn:4:222084:228409,COc1ccc(F)c(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccccc6)C(=O)C54)n3)cc2)c1Cl,DGMFLGYOCQLWEZ-UHFFFAOYSA-N
rxn:4:188596:228960,CCOc1c(-c2cc(Cl)cc(F)c2F)cc(Cl)cc1[N+](=O)[O-],TYEYBZYBQQOJBV-UHFFFAOYSA-N
rxn:4:188221:228410,COc1ccc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c(Cl)c1F,NOSXLZMMMUXYCT-UHFFFAOYSA-N
rxn:4:217221:228378,N#Cc1ccc(-c2ccc([N+](=O)[O-])c3nonc23)c(F)c1F,JDVYWSHVWIIDFW-UHFFFAOYSA-N
rxn:4:211556:223920,CN(C(=O)c1ccc(-c2cc(F)c3cn[nH]c3c2)c(Cl)c1)C1CCCCC1,ONUHEZAGLLHKKZ-UHFFFAOYSA-N
rxn:4:218077:224561,Cc1c(O[Si](C)(C)C(C)(C)C)cccc1-c1ccc2c(Cl)n[nH]c2n1,RWAYLUNGKDXXQT-UHFFFAOYSA-N
rxn:4:214418:226704,CCOC(=O)c1cnc(-c2cnc(Cl)c(-c3ccoc3)c2)nn1,NPYPNYMKQCCKET-UHFFFAOYSA-N
rxn:4:216372:226877,O=[N+]([O-])c1c[nH]c(-c2cccc(OC(F)(F)F)c2Cl)n1,DIWFWTXRNJHJSI-UHFFFAOYSA-N
rxn:4:191769:228715,COc1c(-c2ccc(C#N)nc2C)cc(Cl)cc1[N+](=O)[O-],CZOYPMIXIGNAQY-UHFFFAOYSA-N
rxn:4:217221:228372,N#Cc1cc(F)c(-c2ccc([N+](=O)[O-])c3nonc23)cc1F,PZIPWTHWHRKMEW-UHFFFAOYSA-N
rxn:4:188221:228421,COc1cc(Cl)cc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c1F,AUKUJOAUKSXWOD-UHFFFAOYSA-N
rxn:4:220574:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cccc(N=[N+]=[N-])n1,SGQJRQJPZHYQFK-UHFFFAOYSA-N
rxn:4:188221:228405,COc1cc(F)c(-c2ccc(C(=O)C[N+](=O)[O-])cc2)cc1Cl,WKPLSOCFEPDXHX-UHFFFAOYSA-N
rxn:4:213484:227026,CCOC(=O)c1[nH]nc(-c2ccc(C#N)c(C3CC3)c2)c1C#N,WMXJMOSBIDBIHE-UHFFFAOYSA-N
rxn:4:214418:228147,CCCc1cc(-c2ncc(C(=O)OCC)nn2)cnc1Cl,HJPZUYOYFVRNRE-UHFFFAOYSA-N
rxn:4:188221:228427,COc1ccc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c(F)c1Cl,DITHIGGLQNISSK-UHFFFAOYSA-N
rxn:4:188221:228402,COc1c(Cl)ccc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c1F,RKIAVRJSHFRVQF-UHFFFAOYSA-N
rxn:4:216372:226875,O=[N+]([O-])c1c[nH]c(-c2cc(F)c(OC(F)F)cc2F)n1,HMPXABPKCGFYRH-UHFFFAOYSA-N
rxn:4:217221:228381,N#Cc1cc(F)c(-c2ccc([N+](=O)[O-])c3nonc23)c(F)c1,JHFUEKZNQUKKLO-UHFFFAOYSA-N
rxn:4:216372:227723,O=[N+]([O-])c1c[nH]c(-c2ccc(OC(F)F)c(Cl)c2)n1,SDWFHESUXARKRL-UHFFFAOYSA-N
rxn:4:216372:226859,O=[N+]([O-])c1c[nH]c(-c2ccc(OC(F)(F)F)cc2Cl)n1,MFIHATQMBBAFAQ-UHFFFAOYSA-N
rxn:4:216372:227720,O=[N+]([O-])c1c[nH]c(-c2ccc(OC(F)F)cc2Cl)n1,KCUZUVXSZBNQQC-UHFFFAOYSA-N
rxn:4:205644:226337,N#Cc1cc(C2CC2)cc(-c2nccc(C3CCC3)c2C#N)c1Cl,IARCONQZTIADBT-UHFFFAOYSA-N
rxn:4:201334:226336,CC(C)COc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c(C#N)n1,WPIUOVIYTPETQO-UHFFFAOYSA-N
rxn:4:210270:226154,COc1cc(C(C)(C)C)ccc1-c1ccc2c(Cl)nccc2c1[N+](=O)[O-],DASSQVPMSNCTPK-UHFFFAOYSA-N
rxn:4:192501:227109,Cc1cc(Cl)c(C2CC2)cc1-c1ccc(CN(C)C)cc1F,RANAMSBBOKKYLQ-UHFFFAOYSA-N
rxn:4:188596:228957,CCOc1c(-c2cc(F)cc(Cl)c2F)cc(Cl)cc1[N+](=O)[O-],FMFSHONPLKMNTI-UHFFFAOYSA-N
rxn:4:217221:228740,N#Cc1ccc(-c2ccc([N+](=O)[O-])c3nonc23)c(F)c1,XJAMPUUAHGORPC-UHFFFAOYSA-N
rxn:4:210378:226138,CC(=O)c1c[nH]c2ncc(-c3c(C)cc(C#N)cc3C3CC3)c(Cl)c12,NSJPTKOCZWGTAI-UHFFFAOYSA-N
rxn:4:213484:226337,CCOC(=O)c1[nH]nc(-c2cc(C3CC3)cc(C#N)c2Cl)c1C#N,GHLQRSZOSMWDLG-UHFFFAOYSA-N
rxn:4:214418:227118,CCOC(=O)c1cnc(-c2cc(Cl)cc(C3CC3)c2C)nn1,UPYOYQAJUXTNLV-UHFFFAOYSA-N
rxn:4:216372:226868,O=[N+]([O-])c1c[nH]c(-c2ccc(OC(F)(F)F)c(Cl)c2)n1,VTUODQRIIGEQCZ-UHFFFAOYSA-N
rxn:4:180978:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cc(Cl)cc([B-](F)(F)F)c2)c1,PNWDLXNKTHIONB-UHFFFAOYSA-N
rxn:5:194934:227107:228688,C#Cc1nc(-c2ccncc2OCC)ccc1-c1cc(C)cc(C2CC2)c1F,HNDXWSSVGJXZOZ-UHFFFAOYSA-N
rxn:5:195790:223456:227402,CC(C)(C)c1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)cc(F)n1,NABGKKPASVNBPI-UHFFFAOYSA-N
rxn:5:180876:223456:226440,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C2CCCC2)c1,IPIJSVCRFLDWCT-UHFFFAOYSA-N
rxn:5:176997:223456:225603,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3OCC3CC3)c2F)CCC1,HSNYTFRZCFLCSY-UHFFFAOYSA-N
rxn:5:188956:226924:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC(C)C)c2)c(C)c(C2CC2)c1,NKHWFVMZDFRPKC-UHFFFAOYSA-N
rxn:5:180882:223456:228606,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(CC)ccc1F,BRQJAFHJUFAUOR-UHFFFAOYSA-N
rxn:5:179975:223456:227283,C[Si](C)(C)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C2CC2)c1,ITXVTXJLMATXON-UHFFFAOYSA-N
rxn:5:191338:226676:228757,COc1cnc(C)cc1-c1ccc(CC#N)cc1-c1ccc(-n2cccn2)cc1F,FZBBOPFFYKWKPW-UHFFFAOYSA-N
rxn:5:181957:229095:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(F)nc2C)cc1,WYSDYWLTBLYEIR-UHFFFAOYSA-N
rxn:5:198237:223456:226917,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C)cc(C(C)(C)C)c1,XZOHOIAXLCIDHW-UHFFFAOYSA-N
rxn:5:194934:228832:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(F)c1F,BTEZWXYVBWREAB-UHFFFAOYSA-N
rxn:5:197566:223456:226132,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C2(C#N)CC2)cc1C,PBARVHTUXRWONX-UHFFFAOYSA-N
rxn:5:181276:223456:226320,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2(C#N)CC2)ccc1F,IWWLIOBLSIPVPE-UHFFFAOYSA-N
rxn:5:194934:228579:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)ccc1C#N,DIZCOEQBNHVHAK-UHFFFAOYSA-N
rxn:5:182891:223369:228000,COc1cc(C)c(C)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,QXAWCAIQQJKBBM-UHFFFAOYSA-N
rxn:5:198750:223456:227985,CC(C)c1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)cnc23)ccc1F,FAQPQAIGJIXKCE-UHFFFAOYSA-N
rxn:5:181281:223456:227831,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(CC)c(C)c1,KMOVKEUCZRWDST-UHFFFAOYSA-N
rxn:5:194934:226976:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc2ccccc12,VWCYXEHXVWPFKD-UHFFFAOYSA-N
rxn:5:182581:225872:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(F)c(F)c(N2CCCC2)c1,VOIYJVLHAQODFJ-UHFFFAOYSA-N
rxn:5:192169:223456:228207,CC(C)Oc1cc(-c2cc(C3CC3)cnc2F)cnc1-c1ccc(=O)[nH]n1,XPVUPZVYEWKPGR-UHFFFAOYSA-N
rxn:5:181409:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)cc(C#N)cc1C1CC1,VGPPJOMRGXMPNF-UHFFFAOYSA-N
rxn:5:181957:228665:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3ncoc3c2)cc1,FRJGOGRTTDZTCM-UHFFFAOYSA-N
rxn:5:179551:223456:226420,CCOc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1ccc(F)c(N2CCCC2)c1,UEPXYBJVXBPSFZ-UHFFFAOYSA-N
rxn:5:196764:228252:223456,COc1ccc(C)c(F)c1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)c(C)c1,SDKPNIFZTRAVRD-UHFFFAOYSA-N
rxn:5:198670:227568:223324,COc1cc(F)c(-c2cncc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)c(OC)c1,SWXSBNUKZUKYRU-UHFFFAOYSA-N
rxn:5:197453:223456:228052,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc2nnccc2c1,UJSAWPKGYQLADX-UHFFFAOYSA-N
rxn:5:182891:223375:227997,Fc1cc(-c2cccc3c2CCC3c2cc(C3CC3)ccc2F)c2cn[nH]c2c1,PQBNJNJHGNBPQO-UHFFFAOYSA-N
rxn:5:198670:228073:223324,Cc1cc(-c2cccc3c(-c4c(F)ccc5ccoc45)cncc23)cc2[nH]ncc12,PXYCCZMESKUJRB-UHFFFAOYSA-N
rxn:5:198670:228520:223324,Cc1cc(C)c(-c2cncc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)cc1C,LZZZSDRKOBLMGA-UHFFFAOYSA-N
rxn:5:197566:227817:223456,CCc1cc2ccc(-c3ccccc3CC(C)C)cc2nc1-c1ccc(=O)[nH]n1,VIDDNRMHNGHLJJ-UHFFFAOYSA-N
rxn:5:194934:227117:223426,C#Cc1nc(-c2cccc(/C=N/O)c2)ccc1-c1cc(C2CC2)cc(C)c1F,AYLNJZVVFSQLSC-VULFUBBASA-N
rxn:5:197413:226854:227419,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1ccc(C2CCC2)nc1F,APUZRYGHFXKLQB-UHFFFAOYSA-N
rxn:5:198495:229281:226854,COc1ccc(F)c(-c2cc(-c3cnc(F)cn3)cc3c2=CC(=O)N=3)c1[N+](=O)[O-],BNXHMPUPSFLQCX-UHFFFAOYSA-N
rxn:5:194934:226072:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2cccc(C#N)c12,KLGJGRLFKPKGBC-UHFFFAOYSA-N
rxn:5:183190:226441:223456,CC1(C)Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCCC3)cc2F)C1=O,BUNMLCVCLSSESF-UHFFFAOYSA-N
rxn:5:182824:228231:223456,CN(C)c1ccc(-c2ccc3c(-c4ccc(=O)[nH]n4)cccc3c2)c(F)c1,CPQSXIWKHSWISV-UHFFFAOYSA-N
rxn:5:196677:223456:225602,N#CC1(c2ccc(F)c(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)CCC1,SSDYXXNGRCTZCO-UHFFFAOYSA-N
rxn:5:198670:227575:223324,COc1ccc(OC)c(-c2cncc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)c1F,PQGRUQQUMDVADT-UHFFFAOYSA-N
rxn:5:182891:223324:228641,Cc1cc(F)c(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)cc1C,BJHHUIPGIUOGCK-UHFFFAOYSA-N
rxn:5:198280:226854:223087,COc1ccc(F)c(-c2cc(-c3cc(C(F)(F)F)cc4[nH]ncc34)cnc2C)c1[N+](=O)[O-],MQDWQNVDJYRCFW-UHFFFAOYSA-N
rxn:2:139863:142228,COc1ccc2c(c1C)C(Nc1[nH]nc(C(C)C(C)C)c1C)CCC2,WUBVXDUOPWMIHU-UHFFFAOYSA-N
rxn:2:138879:150513,Cc1nc2c(NC(C)c3ccc(C)c(-c4cnoc4C)c3)n[nH]c(=O)n2n1,CUVGANGDAONZKD-UHFFFAOYSA-N
rxn:2:146530:144901,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1ccc2ocnc2c1,UIEYGAUCCVQHIP-UHFFFAOYSA-N
rxn:2:141847:144905,Cc1cc(C(C)Nn2cnnn2)c2cccc(C(C)C)c2n1,LRTFPQBNIADOOQ-UHFFFAOYSA-N
rxn:2:101937:126004,CCc1c(CC2CC2)n[nH]c1NC1CCCc2c(C)cc(OC)c(C)c21,PNTUIZWHKAAWLZ-UHFFFAOYSA-N
rxn:2:139863:127153,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(C(C)C)cc21,VQULEWLHDHEIHQ-UHFFFAOYSA-N
rxn:2:147486:148925,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc3nn(C)cc3c2)cc1,IEKIMDLOKNRKLU-UHFFFAOYSA-N
rxn:2:76489:173074,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2cn(C)c3ccccc23)c1,PZJSVOIXHWBHAO-UHFFFAOYSA-N
rxn:2:138879:165117,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc2c1ncn2C,AVDWPOVSZPPNFP-UHFFFAOYSA-N
rxn:2:122936:102572,Cc1cccc2c1CC(C)(C)CC2Nc1[nH]nc(C2CC3CCC2C3)c1C,PXOJXPOMPFGEAJ-UHFFFAOYSA-N
rxn:2:92233:113353,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(CC(C)C)cc21,YIJFPNYWLPKDCE-UHFFFAOYSA-N
rxn:2:138562:172095,CCC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1ccc(-c2ccc3c(cnn3C)c2C)cc1,GVOCVEWMSYZGDG-UHFFFAOYSA-N
rxn:2:138879:154036,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc(C)cc(C)n1,MFBXUGBVZYPEJT-UHFFFAOYSA-N
rxn:2:138562:157426,COc1cc2c(cc1-c1cnn(CC3CC3)c1)CCC2Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1,IKZNCZXOBQGAAG-UHFFFAOYSA-N
rxn:2:79210:164535,CCc1c(C2CCCC2)n[nH]c1NC1CCCc2ccc3ccccc3c21,HZMOJFRYLFLNCN-UHFFFAOYSA-N
rxn:2:120516:155428,Cc1cc2[nH]ncc2cc1-c1ccc2c(c1)CCC(Nc1c(N=O)c(=O)[nH]c(=O)n1C)C2,MQZNKROIQIFZFC-UHFFFAOYSA-N
rxn:2:153842:84317,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C(C)C)cnn2)cc1,SMSGPRDHNLLZSV-UHFFFAOYSA-N
rxn:2:138879:173074,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2cn(C)c3ccccc23)c1,LVUWNDFNDZHWSJ-UHFFFAOYSA-N
rxn:2:92233:107573,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(C(C)CC)cc21,ATVMSSGSOUFQEW-UHFFFAOYSA-N
rxn:2:73951:170870,CCC(C)c1ccc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)cc1,NCPRTNQEHVQRBD-UHFFFAOYSA-N
rxn:2:147486:147415,COc1ccc2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c(=O)oc2c1,NCUUCFDWIQSSBE-UHFFFAOYSA-N
rxn:2:87213:127153,CCc1c(C(C)CC)n[nH]c1NC1CCCc2ccc(C(C)C)cc21,WWQPNJPQDXXFJA-UHFFFAOYSA-N
rxn:2:139863:89408,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(C3CC3)cc21,LLHLBQVKKBLORC-UHFFFAOYSA-N
rxn:2:153842:166886,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3c(cc4c(=O)[nH]ccn34)CCC2(F)F)cc1,SDRKHXXWXFVMNK-UHFFFAOYSA-N
rxn:2:138879:104766,CCc1cc(C)cc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c1,OJRDQKIHYDYBNV-UHFFFAOYSA-N
rxn:2:68063:172565,CCC(C)c1ccccc1-c1ccc(C)cc1C(C)Nc1n[nH]c(=O)n1CC,FQSKOCPSQAKCCV-UHFFFAOYSA-N
rxn:2:138879:172999,Cc1nc2c(NC(C)c3c(C)cc(-c4cccc5c4OCC5)cc3C)n[nH]c(=O)n2n1,GZVUNYIVWWTHTP-UHFFFAOYSA-N
rxn:2:138879:133585,Cc1nc2c(NC(c3ccc4c(c3)CCC4)C(C)C)n[nH]c(=O)n2n1,IKDMNUMGXMJZGT-UHFFFAOYSA-N
rxn:2:138879:126032,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccn(CC2CCC2)n1,QAPBGLWOOGUMPW-UHFFFAOYSA-N
rxn:2:138879:172115,Cc1nc2c(NC(C)c3cccc(-c4cccc5ncccc45)c3C)n[nH]c(=O)n2n1,DYYGIRJEYXLAMG-UHFFFAOYSA-N
rxn:2:153842:116559,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC3(CC[C@@H](F)C3)C2)cc1,CWSQNRRNEYGNGV-SRWJYRBRSA-N
rxn:2:147473:86744,CCc1ccc(Cn2[nH]c(=O)cc2NC(CC)c2cc(OC)ccn2)cc1,DRIRBWBKXCYCLY-UHFFFAOYSA-N
rxn:2:153842:165003,CCC1(c2cnc[nH]2)Cc2ccccc2C1Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,GRHCIBZVECILHQ-UHFFFAOYSA-N
rxn:2:138879:172396,Cc1nc2c(NC(C)c3cccc(-c4ccc5[nH]ncc5c4C)c3C)n[nH]c(=O)n2n1,HIUBFYOYRFINTA-UHFFFAOYSA-N
rxn:2:138879:171770,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2cccc3[nH]ccc23)c1,CGFYUEWWULVNDV-UHFFFAOYSA-N
rxn:2:87213:164535,CCc1c(C(C)CC)n[nH]c1NC1CCCc2ccc3ccccc3c21,QLOOLZYVRYYHEU-UHFFFAOYSA-N
rxn:2:153842:162114,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2cc(C)n3C(C)c2nn[nH]n2)cc1,FGCYOCLPBNNTOE-UHFFFAOYSA-N
rxn:2:68063:171626,CCn1c(NC(C)c2ccc(C)c(-c3ccn(-c4ccccc4)n3)c2)n[nH]c1=O,ZSSXAFWMTMJQGX-UHFFFAOYSA-N
rxn:2:137744:163343,COc1ccc(C(C)Nc2cc(=O)[nH]n2CC2CC2)cc1-c1cnc(N2CCCC2)nc1,GQXCYJQNBBSAPA-UHFFFAOYSA-N
rxn:2:138879:148761,COc1ccc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)cc2)c(OC)c1,CSPVDBVKARYREA-UHFFFAOYSA-N
rxn:2:138879:153790,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2[nH]ncc2c1,HHTLMYZAFKCYKG-UHFFFAOYSA-N
rxn:5:198230:226326:223456,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(C2(C#N)CC2)c1F,SZJLKERYGVUEOD-UHFFFAOYSA-N
rxn:5:194934:223324:226658,C#Cc1nc(-c2ccc(N3CCCC3)nc2F)ccc1-c1cc(C)c2cn[nH]c2c1,RXVBOVMEQZZEOW-UHFFFAOYSA-N
rxn:5:191681:223456:226924,CCOc1cc(-c2cc(C)cc(C3CC3)c2C)cnc1-c1ccc(=O)[nH]n1,KFZMHXQNRZBJMB-UHFFFAOYSA-N
rxn:5:197213:223456:226134,COc1c(-c2cc(C#N)cc(C3CC3)c2C)cc(-c2ccc(=O)[nH]n2)c2[nH]ccc12,NVELJIUDDMJLIJ-UHFFFAOYSA-N
rxn:5:199074:225816:223456,Cc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)ccc3C(F)(F)F)c12,NDGHQNNORLJOJM-UHFFFAOYSA-N
rxn:5:180662:226134:223456,COC(=O)C1=Cc2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C#N)cc(C4CC4)c3C)c2OC1,JTUUFMDCRNQXKS-UHFFFAOYSA-N
rxn:5:195924:223456:226660,O=c1ccc(-c2cc(-c3cnn(-c4ccccc4F)c3)c(-c3ccoc3)cn2)n[nH]1,XJSZOXMNZNHZGF-UHFFFAOYSA-N
rxn:5:195960:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2cnco2)cc(C#N)cc1C1CC1,XJELKQFLSIGHCK-UHFFFAOYSA-N
rxn:5:178712:223456:228207,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cnc1F,ARBRUVCAQBTTHS-UHFFFAOYSA-N
rxn:5:181281:223456:225941,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C2CC2)c(C(F)(F)F)c1,JWHFCFRYDUTAHW-UHFFFAOYSA-N
rxn:5:193932:223234:227115,Cc1cc(-c2ccc(C(=O)N3CC(C)CC(C)C3)cc2-c2ccc(-c3ncc[nH]3)cc2)c(F)cc1C1CC1,VYVAIJHFUHJLAO-UHFFFAOYSA-N
rxn:5:199275:223216:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2c(C)c(-c3ccc4c(c3)CCC(=O)N4)ccc12,ZTQYHYQEHUECGW-UHFFFAOYSA-N
rxn:5:198656:223456:227036,N#Cc1ccc(C2CC2)cc1-c1cnc(-c2ccc(=O)[nH]n2)c2ccccc12,OADDRTYDLCYNHA-UHFFFAOYSA-N
rxn:5:180882:223456:229045,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(F)c1,GLNSMWRYEVIWAY-UHFFFAOYSA-N
rxn:5:198670:226206:223324,COc1cc2c(-c3cncc4c(-c5cc(C)c6cn[nH]c6c5)cccc34)cccc2cn1,WIMQRIFUPQGXCE-UHFFFAOYSA-N
rxn:5:198241:226924:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc(-c2cc(C)cc(C3CC3)c2C)c1,XIXUDKYLLUQPEL-UHFFFAOYSA-N
rxn:5:198663:223456:227947,Cc1cc(C#N)cc(C)c1-c1ccc2cnc(-c3ccc(=O)[nH]n3)cc2c1,XFGRMSWDEYQYIQ-UHFFFAOYSA-N
rxn:5:180882:223456:226133,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cc(C#N)c1C,AIXXZOLGMGGCCZ-UHFFFAOYSA-N
rxn:5:198750:223456:225816,O=c1ccc(-c2cnc3c(-c4cc(C5CC5)ccc4C(F)(F)F)cccc3c2)n[nH]1,FWYKNQXSEVZVHU-UHFFFAOYSA-N
rxn:5:194936:223456:229034,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)ccc1F,NSIVZXLFKUAZAE-UHFFFAOYSA-N
rxn:5:182891:223324:228006,COc1cc(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)c(C)cc1C,LFAIWBSWWZOIFL-UHFFFAOYSA-N
rxn:5:198630:228579:223456,Cc1ccc(C#N)c(-c2ccc3cc(-c4ccc(=O)[nH]n4)cnc3c2)c1,DLCJDNBVEIPUQZ-UHFFFAOYSA-N
rxn:5:180879:227988:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2CC2)c1F,GBAUJDKKUNGGNJ-UHFFFAOYSA-N
rxn:5:194934:226926:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1ccc(C(C)(C)C)cc1C,RQOWLQCPVZGXMC-UHFFFAOYSA-N
rxn:5:181281:223456:225793,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2cccc(OC)c2)c1,JISPMIJIQGPULY-UHFFFAOYSA-N
rxn:5:191339:227447:223456,N#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(C2CC2)c1F,GBQGOCHSXFAKQH-UHFFFAOYSA-N
rxn:5:195924:223456:225603,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccoc3)c2F)CCC1,ITIPPYPRQKAJBV-UHFFFAOYSA-N
rxn:5:198237:223456:223232,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(-c2cc[nH]n2)c1,JKDDTGYRQCZSDJ-UHFFFAOYSA-N
rxn:5:188597:223456:227113,CCOc1ccc(-c2ccc(=O)[nH]n2)c([N+](=O)[O-])c1-c1cc(C2CC2)c(F)cc1C,ZAYORGNPJLPFPD-UHFFFAOYSA-N
rxn:5:197414:227058:223456,COc1ccc(C2CC2)cc1-c1ccnc2c(-c3ccc(=O)[nH]n3)ccc(OC)c12,VTYSMZLIALMTFJ-UHFFFAOYSA-N
rxn:5:180876:223456:227830,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2(C)CC2)cc1,RVYMMGMPMLZVBA-UHFFFAOYSA-N
rxn:5:180880:223456:225603,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cccc(C3(C#N)CCC3)c2F)c1,SMFROFCRVDVLRM-UHFFFAOYSA-N
rxn:5:197408:226320:223456,COc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4(C#N)CC4)ccc3F)c2c1,ANGSDSQXBHKACC-UHFFFAOYSA-N
rxn:5:198435:227863:223456,O=c1ccc(-c2cc(-c3ccc4c(c3)CCCO4)c3cnoc3c2)n[nH]1,LTUQBLNZTVKVFX-UHFFFAOYSA-N
rxn:5:194934:228545:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(CC#N)c1,YTBRIWZYAACBLW-UHFFFAOYSA-N
rxn:5:180874:227049:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OCC)c(C)c1,VNDLXHTYCVIDHE-UHFFFAOYSA-N
rxn:5:195464:227713:223248,Cc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(C#N)c(-c2cc(F)ccc2OC(F)F)c1,FEUQTKLUBRKJNB-UHFFFAOYSA-N
rxn:5:192084:228683:227317,CCCc1ncc(-c2ccc(C3(C#N)CC3)c(-c3ccnc(OC(C)(C)C)c3)c2)cn1,NSCXORRETJUTMD-UHFFFAOYSA-N
rxn:5:197413:226854:228711,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1cc(C)cnc1C#N,KVROBDIZTRKPSH-UHFFFAOYSA-N
rxn:5:198750:227447:223456,O=c1ccc(-c2cccc3cc(-c4c(F)ccc(C5CC5)c4F)cnc23)n[nH]1,MLWFLTHWYYGLJK-UHFFFAOYSA-N
rxn:5:188721:227978:223456,CC(C)c1ccc(F)c(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)c1,PGKBOOJZIPJNKZ-UHFFFAOYSA-N
rxn:5:198666:227447:223456,O=c1ccc(-c2cccc3cc(-c4c(F)ccc(C5CC5)c4F)ncc23)n[nH]1,PUJNGFUSOQTXDA-UHFFFAOYSA-N
rxn:5:198670:227562:223324,COc1ccc(F)c(-c2cncc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)c1OC,AZBKOAZHODKDNL-UHFFFAOYSA-N
rxn:5:181411:227428:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3cncc(-c4ccco4)c3)c2)n[nH]1,IQRDRYHCBZYETQ-UHFFFAOYSA-N
rxn:5:182838:226676:228757,COc1cnc(C)cc1-c1cc2c(cc1-c1ccc(-n3cccn3)cc1F)CCC2=O,XCAFJARWAHCUGA-UHFFFAOYSA-N
rxn:4:218077:225311,FC(F)(F)c1cc(-c2ccc3c(Cl)n[nH]c3n2)c(Cl)cc1C1CC1,FIZRRWZMHAUTRJ-UHFFFAOYSA-N
rxn:4:188744:227110,COc1cc(-c2cc(C3CC3)c(C)cc2Cl)ccc1C=C[N+](=O)[O-],NSMWBIXKLDGOEU-UHFFFAOYSA-N
rxn:4:205245:226336,CCc1cc(C#N)ncc1-c1cc(C#N)c(C2CC2)cc1Cl,DXUHDRDMBBTMID-UHFFFAOYSA-N
rxn:4:220564:225119,O=[N+]([O-])c1nc(-c2cnc(OCc3ccccc3)nc2)n[nH]1,KENPGGLDWCREPT-UHFFFAOYSA-N
rxn:4:222084:228398,COc1ccc(Cl)c(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccccc6)C(=O)C54)n3)cc2)c1F,NIEFBGNFLQEMRS-UHFFFAOYSA-N
rxn:4:188744:223335,COc1cc(-c2c(F)ccc3[nH]ccc23)ccc1C=C[N+](=O)[O-],BDVCKRZNGCQRLU-UHFFFAOYSA-N
rxn:4:212262:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(C)ccc2c(Cl)ncnc12,AMGFJAHAGWCXTO-UHFFFAOYSA-N
rxn:4:216372:226881,COc1c(F)c(F)c(-c2nc([N+](=O)[O-])c[nH]2)c(F)c1F,SDHZDPZELWHAKR-UHFFFAOYSA-N
rxn:4:216389:225941,N#Cc1ncc(Cl)nc1-c1cnc(C2CC2)c(C(F)(F)F)c1,VXEKIGYRFKTBPE-UHFFFAOYSA-N
rxn:4:216848:228742,N#Cc1cc(Cl)cc(-c2cccc(-c3cnc(Cl)cn3)n2)c1,VBHGQVPVDFKAIN-UHFFFAOYSA-N
rxn:4:210032:224988,N#Cc1cc(Cl)c2cc(-c3ccc(C4CC4)cc3-n3ccnc3)ccc2n1,RVZUGRQCCHROEA-UHFFFAOYSA-N
rxn:4:217221:228885,N#Cc1ncc(-c2ccc([N+](=O)[O-])c3nonc23)cc1F,FMTOPLRQEHMDEU-UHFFFAOYSA-N
rxn:4:191396:228751,N#CCc1c(F)c(Cl)cc(-c2ccc(Cl)cc2C#N)c1F,BFLYWROBJXLEJM-UHFFFAOYSA-N
rxn:4:180994:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C(F)F)c(Cl)c2F)c1F,QRZSHPGUMZTAOP-UHFFFAOYSA-N
rxn:4:216372:226864,O=[N+]([O-])c1c[nH]c(-c2cc(F)c(OC(F)F)c(F)c2)n1,TYVJEJCNEFLMND-UHFFFAOYSA-N
rxn:4:218439:227311,CCC(C)c1cc(F)c(-c2c(C)[nH]c3c(Cl)ncnc23)cn1,BSVXMGXPCMFPJF-UHFFFAOYSA-N
rxn:4:195705:227550,CCOc1ccc(-c2c(C)c(F)cc([N+](=O)[O-])c2F)c(F)c1Cl,HDTSJEDCNZJSEJ-UHFFFAOYSA-N
rxn:4:210059:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C(F)(F)F)c3[nH]ncc23)c1F,GMRIIGXDFDKWSS-UHFFFAOYSA-N
rxn:4:211495:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cc3[nH]ncc3cc2Cl)c1F,JDABIZJPTDIAJI-UHFFFAOYSA-N
rxn:4:205013:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cnc(CC#N)c(Cl)c2)ccc1Cl,BCPDLSWTMXTFID-UHFFFAOYSA-N
rxn:4:211503:223919,CN(C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)cc1Cl)C1CCCCC1,DGMWULLHJBYHGV-UHFFFAOYSA-N
rxn:4:217360:226337,N#Cc1cc(C2CC2)cc(-c2n[nH]c3cc(Cl)cc([N+](=O)[O-])c23)c1Cl,IUXAEFDGGOXIIC-UHFFFAOYSA-N
rxn:4:191907:224988,Cc1cc(Cl)c(CC#N)cc1-c1ccc(C2CC2)cc1-n1ccnc1,ARSVJXNRAWQHSY-UHFFFAOYSA-N
rxn:4:180613:226043,COC(=O)c1cc2cc(Cl)cc(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])c2oc1=O,BUPDEGAMHBFYBT-UHFFFAOYSA-N
rxn:4:211912:223910,COc1ccc(COc2cccc(-c3cc(C)c4cn[nH]c4c3)c2Cl)cc1,BMHPKOAOXCMUAD-UHFFFAOYSA-N
rxn:4:217296:227988,N#Cc1n[nH]c2cc(-c3cccc(C4CC4)c3F)cc(Cl)c12,HXTKKKAQPNARSP-UHFFFAOYSA-N
rxn:4:188221:228446,COc1cc(F)cc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c1Cl,PZHLJAAPIVIXGL-UHFFFAOYSA-N
rxn:4:216392:225308,N#Cc1nc(Cl)ncc1-c1cc(C(F)(F)F)cc(C2CC2)c1Cl,CPSBCYMEUXKZBM-UHFFFAOYSA-N
rxn:4:188221:228411,COc1ccc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c(F)c1F,KLYQQOLLAYKSBN-UHFFFAOYSA-N
rxn:4:218282:224302,Cc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c2nn[nH]c12,KEJXDGAFGWLVRV-UHFFFAOYSA-N
rxn:4:210313:226043,COc1c(F)cc(Cl)c(-c2ccc3c(C(C)=O)n[nH]c3c2)c1[N+](=O)[O-],XAZFUJHVTUBGLH-UHFFFAOYSA-N
rxn:4:191769:225861,COc1c(-c2ccc(-n3cc(C)cn3)cc2Cl)cc(Cl)cc1[N+](=O)[O-],GHWGGRFASMCOMW-UHFFFAOYSA-N
rxn:4:218433:226043,COc1c(F)cc(Cl)c(-c2c[nH]c3nc(C)nc(Cl)c23)c1[N+](=O)[O-],CLLCTZSRHVGVHN-UHFFFAOYSA-N
rxn:4:222089:228409,COc1ccc(F)c(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(F)cc6)C(=O)C54)n3)cc2)c1Cl,DKHPVJJUCADLDM-UHFFFAOYSA-N
rxn:4:217356:228606,CCc1ccc(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1,ZNAQWUAPXTZNGO-UHFFFAOYSA-N
rxn:4:188221:226828,Cc1cc(Cl)c(-c2ccc(C(=O)C[N+](=O)[O-])cc2)cc1C(F)(F)F,WGOSUWWEUGJXPQ-UHFFFAOYSA-N
rxn:5:197566:223456:227988,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C2CC2)c1F,HHJDMFKUWBEPHZ-UHFFFAOYSA-N
rxn:5:180876:223456:225501,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cccc(F)c2)c1,ICMBSXCYBFYADX-UHFFFAOYSA-N
rxn:5:198433:223456:228514,O=c1ccc(-c2ccc(-c3cccc(C4CC4)c3)c3ncoc23)n[nH]1,UISXIPHSQIGBAC-UHFFFAOYSA-N
rxn:5:195960:223456:227985,CC(C)c1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2cnco2)ccc1F,BENSTSMMNOAIAA-UHFFFAOYSA-N
rxn:5:197453:223456:225857,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cc(F)cc(-n2ccc(C)n2)c1,MMYDIWAZJURATL-UHFFFAOYSA-N
rxn:5:178712:223456:227988,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2CC2)c1F,NVKZTYNFLSQMIB-UHFFFAOYSA-N
rxn:5:199055:228013:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3ccc(F)c(C4CC4)c3)ccc12,IIBHIEODSRQVQT-UHFFFAOYSA-N
rxn:5:180882:223456:225602,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2(C#N)CCC2)ccc1F,VJRIJGNMJGSPTK-UHFFFAOYSA-N
rxn:5:191333:223456:227831,CCc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2CC#N)cc1C,XFPNXPKPGBZYTB-UHFFFAOYSA-N
rxn:5:198636:227338:223456,CC(C)Oc1ccc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,QNOMFUHVFDFSQX-UHFFFAOYSA-N
rxn:5:179551:223456:225872,CCOc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(F)c(F)c(N2CCCC2)c1,ZQRBEMDZPLXFGQ-UHFFFAOYSA-N
rxn:5:197430:229312:226854,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1conc1C,WBGUHXFJBFFCBJ-UHFFFAOYSA-N
rxn:5:180874:225811:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2(C(F)(F)F)CC2)cc1,IMUQDDVUJXKTFE-UHFFFAOYSA-N
rxn:5:182581:226420:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1ccc(F)c(N2CCCC2)c1,QKMWCJKUPROATO-UHFFFAOYSA-N
rxn:5:197566:223456:227827,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C2CC2)ccc1C,MQKGJDITDZWVEG-UHFFFAOYSA-N
rxn:5:178711:223456:225643,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(-n2cnc(C)c2)c1,PIERVVFLQPXUPG-UHFFFAOYSA-N
rxn:5:192169:223456:225851,Cc1nccn1-c1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)c(OC(C)C)c2)c1,FKQWUJJCWJKSOU-UHFFFAOYSA-N
rxn:5:195525:226924:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C)cc(C2CC2)c1C,FCNBKSVJIGFPRQ-UHFFFAOYSA-N
rxn:5:194934:228252:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OC)ccc(C)c1F,HVMLCFKNWZDKIA-UHFFFAOYSA-N
rxn:5:178711:223456:227035,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C#N)cc(C2CC2)c1,CCVBNEHRCJENTR-UHFFFAOYSA-N
rxn:5:194946:223324:228606,CCc1ccc(F)c(-c2cccc(-c3cc(C)c4cn[nH]c4c3)c2C#N)c1,ORFYQXHNQJGLBY-UHFFFAOYSA-N
rxn:5:194934:226347:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c(F)cc1OC(C)C,MYTKAIRMEURSAD-UHFFFAOYSA-N
rxn:5:194934:226907:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1CCC21CC1,XOXFBMXCWUNOSU-UHFFFAOYSA-N
rxn:5:198666:223456:226134,Cc1c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc(C#N)cc1C1CC1,ADDMTODCXWMRGB-UHFFFAOYSA-N
rxn:5:180677:223456:228018,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(F)cc(C2CC2)c1,OECMSPZWPKSROI-UHFFFAOYSA-N
rxn:5:195924:223456:228013,O=c1ccc(-c2cc(-c3ccc(F)c(C4CC4)c3)c(-c3ccoc3)cn2)n[nH]1,JIPJSOPJTBQXHQ-UHFFFAOYSA-N
rxn:5:196764:229041:223456,Cc1cc(-c2c(C)cccc2F)ccc1-c1ccnc(-c2ccc(=O)[nH]n2)c1,AJNLBIJROXQQCQ-UHFFFAOYSA-N
rxn:5:181957:223247:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3c(C)n[nH]c3cc2F)cc1,GNXAPPXPNBEFGZ-UHFFFAOYSA-N
rxn:5:196788:227948:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cc(C2CC2)cnc1C,ALYUJDYNTONOAN-UHFFFAOYSA-N
rxn:5:196573:228018:223456,C[Si](C)(C)c1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(C2CC2)c1,CFSZGTZZUBCYAK-UHFFFAOYSA-N
rxn:5:195924:223456:227341,CC(C)Oc1cccc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)c1F,WNFMSBHEOJMLHK-UHFFFAOYSA-N
rxn:5:194941:223456:225824,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cc(C(F)(F)F)c1,VXQKWXUHKRHXGM-UHFFFAOYSA-N
rxn:5:188725:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cnc2OCC2CC2)cc(C#N)cc1C1CC1,ZOWIRGXWFUPKEG-UHFFFAOYSA-N
rxn:5:196415:226134:223456,Cc1c(-c2cc(-c3cccnc3)cc(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,FNZBKLFRHSXNIL-UHFFFAOYSA-N
rxn:5:192174:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cnc2OC(C)C)cc(C#N)cc1C1CC1,OJUIDCUAGJJMRZ-UHFFFAOYSA-N
rxn:5:198228:223456:226872,Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC(F)(F)F,OIOAEPXGBYBQTR-UHFFFAOYSA-N
rxn:5:198686:223233:227115,Cc1cc(-c2cc(-c3ccc(-c4ccn[nH]4)cc3)cc3ncccc23)c(F)cc1C1CC1,YSQRFPIJVSETCI-UHFFFAOYSA-N
rxn:5:194944:223234:227115,Cc1cc(-c2cc(C#N)cc(-c3ccc(-c4ncc[nH]4)cc3)c2)c(F)cc1C1CC1,SCEBXIDKAJKQEE-UHFFFAOYSA-N
rxn:5:197566:223456:227831,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C)c(CC)c(C)c1,GIBPAOMKLBUTPJ-UHFFFAOYSA-N
rxn:5:181409:223456:226744,CCc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)cnc1C(F)(F)F,RZFHPODMLFLOJB-UHFFFAOYSA-N
rxn:5:183061:225793:223456,COc1cccc(-n2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CC(C)C4=O)cn2)c1,QLVONBURRXELTJ-UHFFFAOYSA-N
rxn:5:192966:223011:223456,Cc1cc(Oc2ccc(-c3ccc(=O)[nH]n3)cc2)ncc1-c1cc2[nH]ncc2cc1OC(C)C,DWRMZZUNGHMQCY-UHFFFAOYSA-N
rxn:5:198636:225819:223456,O=c1ccc(-c2cc3cccc(-c4cc(C(F)(F)F)ccc4C4CC4)c3cn2)n[nH]1,AJIIWPJPUQCYKU-UHFFFAOYSA-N
rxn:5:178616:226181:228888,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(C#N)ncc2F)o1,VTEQMWWOYFJECA-UHFFFAOYSA-N
rxn:3:60580:38333:106257,C=CC[C@@H](C(=O)NC1(c2ccc(C)cc2)CCC1)n1cc(-c2cccc(F)c2)nn1,LWEQVXXPGHERAR-QFIPXVFZSA-N
rxn:3:60338:11968:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)CC1,XPHMKOLJKBUPRX-UHFFFAOYSA-N
rxn:3:50658:17877:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4nccn4CCC(C)C)nn3)C2(F)F)c(F)c1,ICHZAXNNJUFYSD-UHFFFAOYSA-N
rxn:3:60338:12177:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C(F)F)C4)nn3)c2)c(C)c1,MZALHHYXELGBCS-UHFFFAOYSA-N
rxn:3:60338:2123:109388,Cc1cccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-UHFFFAOYSA-N
rxn:3:60338:12191:131657,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccco1,PBGLDKOMYJMDPC-SXLOBPIMSA-N
rxn:3:60338:32621:91757,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccc2occc2c1,GUWLBOOTACWXGD-KBXCAEBGSA-N
rxn:3:52746:1179:88237,Cc1cc(C(=O)NOC2CC2)ccc1C1CC1CCn1cc(-c2cccn2C)nn1,VFLREHNPMYQESW-UHFFFAOYSA-N
rxn:3:60338:39496:91757,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccc2occc2c1,MICDDQYPPMYKSI-NBGSKHHUSA-N
rxn:3:60338:2123:68334,O=C(NC(c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,OECCSSYWFLRRTB-UHFFFAOYSA-N
rxn:3:60338:32416:80235,CCOc1ccc(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)c(C)c1,GBZUWUIJIMMBPD-UHFFFAOYSA-N
rxn:3:60338:12191:140697,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccoc1,ABXKTSYOEFZRKV-TYPHKJRUSA-N
rxn:3:60338:32621:136344,Cc1cccc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-PXDATVDWSA-N
rxn:3:60338:3205:76118,O=C(N[C@@H]1CC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,FWEJOAZEWOXWKB-TZIWHRDSSA-N
rxn:3:60338:39496:72357,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccoc1,NNYKYGNQZQJTIH-YMEUWNJXSA-N
rxn:3:60338:11968:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,FNHIDMHVUQMYLO-UHFFFAOYSA-N
rxn:3:60338:31848:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4[C@@H]5CCCC[C@@H]54)nn3)c2)c(C)c1,KITVPSAQJDQVEM-ACWUQQCTSA-N
rxn:3:60338:38940:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CCCC4)nn3)c2)c(C)c1,AORXXHCIJMFEAL-UHFFFAOYSA-N
rxn:3:60338:39496:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c(C)c1,BXZXJFCURUSXOB-UHFFFAOYSA-N
rxn:3:60338:39496:128438,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccc2occc2c1,MICDDQYPPMYKSI-JBBVPLMSSA-N
rxn:3:60338:32621:126762,O=C(N[C@@H](c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,OECCSSYWFLRRTB-VGOFRKELSA-N
rxn:3:60338:3205:77880,C[C@]1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC(F)(F)C4)nn3)c2)C[C@@H]1c1ccccc1,DZAMGSIOAFTHHZ-OFNKIYASSA-N
rxn:3:60338:32621:71486,O=C(N[C@H](CC1CC1)c1ccco1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,OQPVOKUJNXMNRP-SJLPKXTDSA-N
rxn:3:60338:32622:87574,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccco1,OFDZFOLKPHBNIO-WMZOPIPTSA-N
rxn:3:60338:3205:128731,C[C@@H](CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)c1ccccc1,XCPSDTFMHPPPGA-HNNXBMFYSA-N
rxn:3:60338:2758:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC(F)F)nn3)c2)CC1,SOGYNZVMVWRMQD-UHFFFAOYSA-N
rxn:3:47746:12229:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C45CC(C4)C5)nn3)c(F)cc2c1=O,JQYIAPXWSKOKRA-UHFFFAOYSA-N
rxn:3:43543:39535:113646,CCONC(=O)c1cc(C#CCn2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,LGDNYGCURIVZOI-UHFFFAOYSA-N
rxn:3:60338:32621:98820,CCC(C)(C)[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccc(C)o1,LHFDHHVBMKTFFO-VGSWGCGISA-N
rxn:3:60338:11968:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,REXRVWFRIQSNAA-UHFFFAOYSA-N
rxn:3:60338:3205:112587,O=C(NC[C@]1(c2ccccc2)C[C@@H]1F)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,XLJXOFPQSZWQRA-GMAHTHKFSA-N
rxn:3:60338:11968:113224,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)C1Cc2ccccc2C1,ODEOJAUEWDWVOO-UHFFFAOYSA-N
rxn:3:60338:32622:136153,Cc1ccccc1[C@@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,DEQAWAGYTTYHNE-SIKLNZKXSA-N
rxn:3:59820:39535:69194,C[C@H](NC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1)C1(c2ccccc2)CCCC1,WHKOMRBFLXXXIS-IBGZPJMESA-N
rxn:4:222089:228398,COc1ccc(Cl)c(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(F)cc6)C(=O)C54)n3)cc2)c1F,RWIHSFSAVWAKLL-UHFFFAOYSA-N
rxn:4:217357:226336,N#Cc1cc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(Cl)cc1C1CC1,ZPTGGQZLPFRPBC-UHFFFAOYSA-N
rxn:4:181263:224302,CC(=O)c1c(F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c(F)c1F,BRXOOTMRPUAYLG-UHFFFAOYSA-N
rxn:4:217475:223879,CCCc1ccc(-c2ccc(-c3c(C)cc([N+](=O)[O-])c4nonc34)c(F)c2F)cc1,VUHAWEKWOKJUCA-UHFFFAOYSA-N
rxn:4:188082:228380,N#CCOc1ccc(-c2ccc(C#N)c(Cl)c2F)c(Cl)c1F,DDVDLYHHGNZXFT-UHFFFAOYSA-N
rxn:4:217536:226043,CCn1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c2ncnc(Cl)c21,UUKHBDCKAPONTB-UHFFFAOYSA-N
rxn:4:191770:223385,COc1ccc(-c2cc(C=NO)ccc2Cl)c([N+](=O)[O-])c1Cl,VEEIGWXHGMKCAZ-UHFFFAOYSA-N
rxn:4:212261:224652,Cc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c2ncnc(Cl)c12,HKGGXLVSYIWNML-UHFFFAOYSA-N
rxn:4:216466:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cn(C3CC3)nn2)c1F,DTZMHXADJFLHBV-UHFFFAOYSA-N
rxn:4:215473:227323,CCC(C)c1cc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)cnc1Cl,PBLUADMXENEMHT-UHFFFAOYSA-N
rxn:4:212261:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(C)c2c(Cl)ncnc12,XAYMJFKFMJNIQZ-UHFFFAOYSA-N
rxn:4:216389:226838,N#Cc1ncc(-c2nc(Cl)cnc2C#N)cc1C(F)(F)F,WQZADHIJXBMECW-UHFFFAOYSA-N
rxn:4:181848:223366,C[Si](C)(C)c1cccc(-c2cc(Cl)c3cn[nH]c3c2)c1Cl,PQTJJFUCXMQXPF-UHFFFAOYSA-N
rxn:4:210027:224988,N#Cc1cnc2cc(-c3ccc(C4CC4)cc3-n3ccnc3)ccc2c1Cl,XHHKHRNDOJJDDH-UHFFFAOYSA-N
rxn:4:211503:224129,CN(C(=O)c1cccc(-c2cc(Cl)c3cn[nH]c3c2)c1)C1CCCCC1,TVOKNYJHRQJEMT-UHFFFAOYSA-N
rxn:4:214480:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cnc(C(=O)ON2C(=O)CCC2=O)cn1,KVMLRPRCQDQJGZ-UHFFFAOYSA-N
rxn:4:218220:226354,COc1cc(-c2cc3[nH]n[n+]([O-])c3cc2F)c(Cl)c(C2CC2)c1,JZWZUBIVQQLCBJ-UHFFFAOYSA-N
rxn:4:191731:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1OC(F)F,FQLIIHKDPXHRRO-UHFFFAOYSA-N
rxn:4:205245:226337,CCc1cc(C#N)ncc1-c1cc(C2CC2)cc(C#N)c1Cl,QPIOAYYKQJKHAW-UHFFFAOYSA-N
rxn:4:216389:226747,CCc1ncc(-c2nc(Cl)cnc2C#N)cc1C(F)(F)F,LNABBZMYWVKAGO-UHFFFAOYSA-N
rxn:4:188184:226340,N#Cc1cc(-c2c(F)ccc([N+](=O)[O-])c2OC(F)F)c(Cl)c(C2CC2)c1,YKKQQSXRRJNGJB-UHFFFAOYSA-N
rxn:4:179266:226337,CC(=O)Cc1ccc(-c2cc(C3CC3)cc(C#N)c2Cl)c(Cl)c1F,BVASPXCHIXOLHD-UHFFFAOYSA-N
rxn:4:201281:226337,CCCOc1ccnc(-c2cc(C3CC3)cc(C#N)c2Cl)c1C#N,BKNZGQMWSJAOFC-UHFFFAOYSA-N
rxn:4:216389:228380,N#Cc1ccc(-c2nc(Cl)cnc2C#N)c(F)c1Cl,PNFVRKHXRDLKJI-UHFFFAOYSA-N
rxn:4:188341:226336,CCOC(=O)c1onc(-c2cc(C#N)c(C3CC3)cc2Cl)c1C,MDTLXLDMTYZYRH-UHFFFAOYSA-N
rxn:4:205203:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1CC#N,UBMCNRKBJDXRJT-UHFFFAOYSA-N
rxn:4:188287:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(C(F)(F)F)cc(CC#N)c2Cl)c1F,ZOKRGEGPQPWVDE-UHFFFAOYSA-N
rxn:4:216372:227742,O=[N+]([O-])c1c[nH]c(-c2ccc(C(F)(F)F)cc2Cl)n1,MBIXERDMDIDYTH-UHFFFAOYSA-N
rxn:4:216372:228376,N#Cc1c(F)cc(-c2nc([N+](=O)[O-])c[nH]2)cc1F,BYWPOYPRIVKMGH-UHFFFAOYSA-N
rxn:4:217478:228634,Cc1cc(Cl)cc(C)c1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,NGLDUQFKNCYUMY-UHFFFAOYSA-N
rxn:4:188221:228390,COc1cc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c(F)cc1Cl,CVZKAJXCISZXSU-UHFFFAOYSA-N
rxn:4:192199:228948,CC(=Cc1ccc(-c2cc(Cl)c(F)cc2F)cc1)[N+](=O)[O-],VLKKWWIUGZYZIL-UHFFFAOYSA-N
rxn:4:221002:223483,c1ccc2cc(-n3c4ccccc4c4cc(-c5nccc6[nH]nnc56)ccc43)ccc2c1,OXACWSPEZTXYPI-UHFFFAOYSA-N
rxn:4:191557:223386,COc1ccc(-c2cc(/C=N/O)ccc2Cl)c(Cl)c1C#N,HAQZNHRWPCNFFX-UFWORHAWSA-N
rxn:4:199064:222770,Cc1cc(Cl)c2ccc(-c3ccc(C(=O)NC4CCCC4)c(Cl)c3)cc2n1,OUODZNYXYYQQCO-UHFFFAOYSA-N
rxn:4:216370:225310,O=[N+]([O-])c1[nH]cnc1-c1cc(C(F)(F)F)c(Cl)cc1C1CC1,FFDAMJNFMXOHHS-UHFFFAOYSA-N
rxn:4:195166:226869,O=[N+]([O-])c1c(F)cc(Cl)cc1-c1cc(F)cc(OC(F)(F)F)c1,DIXNICKEKARPEL-UHFFFAOYSA-N
rxn:5:197566:223456:223144,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(N2CCC(O)C2)cc1,FMFIAMXMMVRWJU-UHFFFAOYSA-N
rxn:5:197453:223456:223403,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc2cn[nH]c2c1,LXMKKQRZPCRWOB-UHFFFAOYSA-N
rxn:5:198666:223456:227328,CC(C)Oc1cc(F)cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,DHKUDDWGNQSKGA-UHFFFAOYSA-N
rxn:5:198750:228388:223456,Cc1cnc(C(F)F)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,DZOKIUYRDSHWAK-UHFFFAOYSA-N
rxn:5:194934:228666:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1ccc2ocnc2c1,ZVCLIEXMWZMYRS-UHFFFAOYSA-N
rxn:5:198413:227107:223456,Cc1cc(-c2ccc3c(-c4ccc(=O)[nH]n4)noc3c2)c(F)c(C2CC2)c1,BLTQHZFPVVMHAC-UHFFFAOYSA-N
rxn:5:198122:223456:227028,N#CC1(c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c2)CC1,VGXQENGWXOYGJZ-UHFFFAOYSA-N
rxn:5:198636:228207:223456,O=c1ccc(-c2cc3cccc(-c4cc(C5CC5)cnc4F)c3cn2)n[nH]1,KMQXCOFGPJZLQD-UHFFFAOYSA-N
rxn:5:198636:227075:223456,COc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc(C(C)C)c1,KYKYVAPULWCFQC-UHFFFAOYSA-N
rxn:5:182441:225816:223456,O=c1ccc(-c2cccc(-c3cc(C4CC4)ccc3C(F)(F)F)c2)n[nH]1,ZUUVVTZMSHESED-UHFFFAOYSA-N
rxn:5:199060:226854:229100,COc1ccc(F)c(-c2ccnc3cc(-c4ccnc(C)c4F)c(C)cc23)c1[N+](=O)[O-],AXCLSMHSOCEVQW-UHFFFAOYSA-N
rxn:5:198495:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2=CC(=O)N=3)c1F,MXGFWPMFLBTRFO-UHFFFAOYSA-N
rxn:5:180880:226320:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3(C#N)CC3)ccc2F)c1,CPTZZRXASBZPBT-UHFFFAOYSA-N
rxn:5:197410:225816:223456,COc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)ccc3C(F)(F)F)c12,LDMJCUDRPNBFNG-UHFFFAOYSA-N
rxn:5:198636:223232:223456,O=c1ccc(-c2cc3cccc(-c4cccc(-c5cc[nH]n5)c4)c3cn2)n[nH]1,CUQPKTIEDYJVNQ-UHFFFAOYSA-N
rxn:5:198237:223456:227076,CCC(C)c1ccc(F)c(-c2cnc(-c3ccc(=O)[nH]n3)cc2C)c1,UQOOCQPIZTVWKJ-UHFFFAOYSA-N
rxn:5:194934:226907:226044,C#Cc1nc(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)ccc1-c1cccc2c1CCC21CC1,ZSCHXEJOKOQBFZ-UHFFFAOYSA-N
rxn:5:181957:227872:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(c2)CCC3=O)cc1,JTDPRTILWYTGDK-UHFFFAOYSA-N
rxn:5:197566:223456:227818,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C(C)CC)c1,PWNLSVCZQIIRCW-UHFFFAOYSA-N
rxn:5:194934:226907:228475,C#Cc1nc(-c2cccc([N+](=O)[O-])c2F)ccc1-c1cccc2c1CCC21CC1,LBKPXFJNZCTAOK-UHFFFAOYSA-N
rxn:5:180882:223456:225851,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2ccnc2C)c1,PDXRFFPBYMGCKR-UHFFFAOYSA-N
rxn:5:182817:223456:227206,Cc1c(-c2ccc3c(-c4ccc(=O)[nH]n4)cccc3c2)ccc2c1COC2=O,QYPDVFROXVVABW-UHFFFAOYSA-N
rxn:5:181408:223375:223456,O=c1ccc(-c2ccc(-c3cc(F)cc4[nH]ncc34)c(C3CC3)c2)n[nH]1,KYPCTNZCHTVTHL-UHFFFAOYSA-N
rxn:5:199128:225831:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3cnc(N4CCOCC4)c(C)c3)c2n1,BTGCZSDXBBBGKX-UHFFFAOYSA-N
rxn:5:182895:225657:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)ccc1N1CCOCC1,VVPSEDKFVHIHKA-UHFFFAOYSA-N
rxn:5:199074:227107:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c3cccc(C)c23)c(F)c(C2CC2)c1,ILMLCDPHZLXOCD-UHFFFAOYSA-N
rxn:5:194936:223456:227935,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(CC)c1,XBOBTVFAZAKWON-UHFFFAOYSA-N
rxn:5:181581:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc(C(C)C)c2)cc(C#N)cc1C1CC1,ICKVMIHDFHYCGT-UHFFFAOYSA-N
rxn:5:181411:228073:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3c(F)ccc4ccoc34)c2)n[nH]1,DZQNSXMYQQPTSK-UHFFFAOYSA-N
rxn:5:178712:223456:228796,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(OC)ccc1F,YMSNKPAGRFQCCV-UHFFFAOYSA-N
rxn:5:182891:223324:227113,Cc1cc(F)c(C2CC2)cc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,KINQCFRQKXVTNQ-UHFFFAOYSA-N
rxn:5:198685:227100:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1c(C)cc(C2CC2)cc1F,DXBNAVIBMLSLJQ-UHFFFAOYSA-N
rxn:5:178712:223456:228222,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C(C)C)c1,ZWNSNXRQNQDPNG-UHFFFAOYSA-N
rxn:5:181281:223456:227107,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1F,YNMWLXNFBAWGPT-UHFFFAOYSA-N
rxn:5:182891:228073:223456,O=c1ccc(C2CCc3c(-c4c(F)ccc5ccoc45)cccc32)n[nH]1,YKSVUGXUKDTEEM-UHFFFAOYSA-N
rxn:5:182843:223234:227115,Cc1cc(-c2cc(-c3ccc(-c4ncc[nH]4)cc3)cc3c2CCC3=O)c(F)cc1C1CC1,WFRPHSUYZKXCTJ-UHFFFAOYSA-N
rxn:5:182641:229332:223200,c1cc(-c2coc3cc(-c4ccc(C5CCNC5)cc4)ccc23)co1,YFOJJJUYTXIJMG-UHFFFAOYSA-N
rxn:5:181281:223456:225872,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(N2CCCC2)c1,WLKCZVJBERARRK-UHFFFAOYSA-N
rxn:5:194934:223245:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2[nH]ncc2c1OC,RXVDAUINGFNWRJ-UHFFFAOYSA-N
rxn:5:194934:226867:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)cccc1OC(F)(F)F,OITYRTNCZSCFBQ-UHFFFAOYSA-N
rxn:5:181580:227283:223456,CC(C)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C2CC2)c1,FDYOJCHBDVXURM-UHFFFAOYSA-N
rxn:5:198636:228570:223456,O=c1ccc(-c2cc3cccc(-c4cncc(C5CC5)c4)c3cn2)n[nH]1,SVZBMORAWMRICF-UHFFFAOYSA-N
rxn:5:189037:223233:227115,Cc1cc(-c2ccc(Oc3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3C#N)cc2)c(F)cc1C1CC1,UJRZUTVYJCOEMG-UHFFFAOYSA-N
rxn:3:60580:38892:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2ccc(F)cc2F)nn1,PQCWSGAFLNGSIJ-GOTSBHOMSA-N
rxn:3:59820:2758:113363,CC1(C)C(CNC(=O)c2cc(-n3cc(CC(F)F)nn3)cc(C(F)(F)F)c2)C1(C)C,AKESUHUWDSSRRL-UHFFFAOYSA-N
rxn:3:60338:32622:114633,O=C(N[C@@H](CC1CC1)c1ccco1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,OQPVOKUJNXMNRP-WMZOPIPTSA-N
rxn:3:60338:3205:105065,O=C(N[C@H]1CC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,FWEJOAZEWOXWKB-CTNGQTDRSA-N
rxn:3:60338:3205:99699,O=C(NCC1(c2ccccc2)CC1F)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,XLJXOFPQSZWQRA-UHFFFAOYSA-N
rxn:3:60338:2123:133581,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)C1CC2(CCOCC2)C1,ZXRMHALFGCRZIS-UHFFFAOYSA-N
rxn:3:41420:3396:88237,CC(C)n1ccnc1-c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,SMPUACBYSCOXDF-UHFFFAOYSA-N
rxn:3:56474:1179:88237,Cn1cccc1-c1cn(CC2CC2c2cc(F)c(C(=O)NOC3CC3)c(F)c2)nn1,NTKJHRWJLSTNLD-UHFFFAOYSA-N
rxn:3:60338:2758:133371,Cc1cccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(CC(F)F)nn4)c3)CC2)c1C,IPOPLZGAYQHZEM-UHFFFAOYSA-N
rxn:3:60338:32621:107515,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccoc1,ZLBQYKNUAGBONP-VQIMIIECSA-N
rxn:3:60338:710:128639,CCC(C)Cc1cn(-c2cc(C(=O)NCc3c(C)cc(OC)cc3C)ccc2C(F)(F)F)nn1,FVQIFCHGLRZODW-UHFFFAOYSA-N
rxn:3:60338:12191:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)c(C)c1,CPPWNVCLXGDCHG-SIKLNZKXSA-N
rxn:3:60338:3045:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC4CC(F)(F)C4)nn3)c2)c(C)c1,HMKJAZWUUBJCQZ-UHFFFAOYSA-N
rxn:3:60338:2123:80939,Cc1ccccc1[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)C1CCCC1,LOKKLGQGTJHXSK-KUXBLMNESA-N
rxn:3:60582:9305:114617,C=CC[C@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,ZBVLJEPARDYTCI-LJQANCHMSA-N
rxn:3:60338:32622:118313,Cc1cccc([C@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-UNMCSNQZSA-N
rxn:3:60338:32416:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)c(C)c1,QGCQAZLWZKSMHC-UHFFFAOYSA-N
rxn:3:60582:3254:99519,C=CC[C@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(C)c3ccccc23)nn1,VBLYCZPRCHRADU-MUEFNIMKSA-N
rxn:3:60338:39714:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCC#N)nn3)c2)c(C)c1,MSRQVFQXKSGRDV-UHFFFAOYSA-N
rxn:3:60338:3205:71285,CC(C)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)C1CCCC1,PUKBGQZXOTWSMF-UHFFFAOYSA-N
rxn:3:60338:12191:87574,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccco1,IUOPJXKVMKMSLZ-UHOSZYNNSA-N
rxn:3:60338:23193:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4(C(F)F)CCC4)nn3)c2)c(C)c1,ZBOCRNMODGPOSF-UHFFFAOYSA-N
rxn:3:60338:2123:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,XUGFEFWHKFWLLK-UHFFFAOYSA-N
rxn:3:60338:32622:107515,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccoc1,ZLBQYKNUAGBONP-QFBILLFUSA-N
rxn:3:60338:32621:114633,O=C(N[C@@H](CC1CC1)c1ccco1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,OQPVOKUJNXMNRP-AEFFLSMTSA-N
rxn:3:60338:32622:142037,O=C(N[C@H](c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,OECCSSYWFLRRTB-JTSKRJEESA-N
rxn:3:60338:32622:119281,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1cccc2occc12,YZCRMAXNOSUQCC-ZBFHGGJFSA-N
rxn:3:60338:38940:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CCCC4)nn3)c2)c(C)c1,WPPCCGJCPBBBPL-UHFFFAOYSA-N
rxn:3:52746:39055:88237,Cc1cc(C(=O)NOC2CC2)ccc1C1CC1CCn1cc(-c2cnc3ccccn23)nn1,NXSALWTUHLSFKQ-UHFFFAOYSA-N
rxn:3:52746:1179:142033,CONC(=O)c1ccc(C2CC2CCn2cc(-c3cccn3C)nn2)c(C)c1,YKHSCBSXALHDPQ-UHFFFAOYSA-N
rxn:3:60338:12191:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)c(C)c1,XOYPAKHCUOBSBN-LNMRYCPJSA-N
rxn:3:60338:710:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC(C)CC)nn3)c2)c(C)c1,WLPQXZXVUCCSPW-UHFFFAOYSA-N
rxn:3:60338:11968:109663,Cc1cccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(CC5CC5)nn4)c3)CC2)c1,MPTYGJGVRWMPLR-UHFFFAOYSA-N
rxn:3:60338:32621:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)c(C)c1,HMVZUQOBWTZEIG-WHCXFUJUSA-N
rxn:3:60338:2123:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c(C)c1,HMVZUQOBWTZEIG-UHFFFAOYSA-N
rxn:3:42680:31814:73435,CN(C)CC1(c2cn(CC#Cc3ccc(C(=O)Nc4cc5c(cc4OCC4CC4)OCO5)nc3)nn2)CC1,YLFDCIYPNMMZDJ-UHFFFAOYSA-N
rxn:1:55132:31313,O=c1ccc(-c2cn(C3CCc4c(Br)cccc43)nn2)n[nH]1,HFURNYZLYJEMHY-UHFFFAOYSA-N
rxn:1:53562:2059,NC1(c2cn(Cc3ccc(Br)cc3I)nn2)CCC1,PVYJGXAWBGSBFW-UHFFFAOYSA-N
rxn:1:61780:6349,O=C(Cl)OC1(c2cn(-c3ccc(F)c(F)c3Br)nn2)CCCC1,WAXLLMQKMZHQIS-UHFFFAOYSA-N
rxn:1:41907:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(I)cc3Cl)nn2)C1,IPRCHODROYJKDP-UHFFFAOYSA-N
rxn:1:62688:2228,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCC1,AWYLKEYAPUZGSJ-UHFFFAOYSA-N
rxn:1:59985:23839,I[C@@H]1CC[C@H]1n1cc(C2NCC3CCC32)nn1,LAQGFDBMSJXIIG-UWKKMPRESA-N
rxn:1:57511:17748,O=C1Nc2c(I)cc(-c3cn(CCCc4nc(Cl)ccc4O)nn3)cc2C12CC2,KLQWQRWSXBLKBG-UHFFFAOYSA-N
rxn:1:49433:3113,Clc1ccc(-c2cn(C3(CI)CNC3)nn2)o1,WHKKAFMBIAHHSL-UHFFFAOYSA-N
rxn:1:65438:1570,ON=Cc1cc(I)c(OCc2cn(Cc3ccc(I)c(Cl)c3)nn2)c(I)c1,UZVXQJZVVYHPGE-UHFFFAOYSA-N
rxn:1:62688:3189,COC(OC)C(C)c1cn(-c2cc(I)cc(I)c2I)nn1,HVEKNXQAFRGLAF-UHFFFAOYSA-N
rxn:1:62688:27365,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cncc(Br)c1O,ZPCWKZJWMUBHHL-UHFFFAOYSA-N
rxn:1:61737:8693,C[Si](C)(CCCI)c1cn(C2(C(N)=O)CCC2)nn1,QUOWCTNNXIQIRK-UHFFFAOYSA-N
rxn:1:62688:3433,OCC=Cc1cn(-c2cc(I)cc(I)c2I)nn1,HVDBXMHQLFEPRG-UHFFFAOYSA-N
rxn:1:62688:39124,CNCc1cn(-c2cc(I)cc(I)c2I)nn1,CONIIKOEHLMKOZ-UHFFFAOYSA-N
rxn:1:53562:7253,CC(C)[C@@H](N)c1cn(Cc2ccc(Br)cc2I)nn1,WZUAKEXLUYQBIJ-CYBMUJFWSA-N
rxn:1:62688:8542,O=C1OCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,SLIIZFHXTPPOQQ-UHFFFAOYSA-N
rxn:1:62688:39566,CCNC(CC)c1cn(-c2cc(I)cc(I)c2I)nn1,MVCWSALWIJKSDN-UHFFFAOYSA-N
rxn:1:65438:94,CC1OCCC1c1cn(Cc2ccc(I)c(Cl)c2)nn1,AKYAUXGCBMPGPP-UHFFFAOYSA-N
rxn:1:60111:29101,CC1(C)OB(C(F)=C2CCCC2Cc2cn(I)nn2)OC1(C)C,SWSPIRVRSWZVRE-UHFFFAOYSA-N
rxn:1:62688:732,O[C@H](CCl)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DHWNICMKADGXQV-QMMMGPOBSA-N
rxn:1:61858:3168,Oc1c(F)cc(Br)cc1-c1cn(C2CNCC2(F)F)nn1,CRNWURZMUZSPEU-UHFFFAOYSA-N
rxn:1:43688:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4nc(Cl)ccc4O)nn3)cc21,BPTVIGSZQLNASY-UHFFFAOYSA-N
rxn:1:41568:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4nc(Cl)ccc4O)nn3)cc21,FGRRGAIFHPMGAN-UHFFFAOYSA-N
rxn:1:65438:39283,O=C(c1cn(Cc2ccc(I)c(Cl)c2)nn1)C1CCC1,YOOWFSFGXXQFFA-UHFFFAOYSA-N
rxn:1:43689:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4nc(Br)ccc4O)nn3)cc21,UDQBUAHEJUUWJX-UHFFFAOYSA-N
rxn:1:40941:8693,C[Si](C)(CCCI)c1cn(CC2(CC#N)CC2)nn1,FVWAMAXMCNBXSN-UHFFFAOYSA-N
rxn:1:43689:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4nc(Br)ccc4O)nn3)cc21,MKQMCVKJZVLEOK-UHFFFAOYSA-N
rxn:1:62688:2501,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,DYQLUEVNLXXDEH-UHFFFAOYSA-N
rxn:1:60111:39408,NC(CO)Cc1cn(I)nn1,YBGXJWWDYAWHIT-UHFFFAOYSA-N
rxn:1:47710:23328,O=C(Cl)c1cn(-c2nccc3c(I)c[nH]c23)nn1,UPQZEHITXPELJA-UHFFFAOYSA-N
rxn:1:61827:39449,O=c1[nH][nH]c(=O)n1CCc1cn(-c2ccc(I)c(Br)c2)nn1,BTLBSOVOZAZYCI-UHFFFAOYSA-N
rxn:1:62688:23849,OCC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC2(C1)N=N2,MUILYXHQKXPMIG-UHFFFAOYSA-N
rxn:1:62688:39262,OCC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,WHXHAUPSCODSRU-UHFFFAOYSA-N
rxn:1:62688:2173,NC1CCCC(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)C1,OGWMIHZBTFCSMA-UHFFFAOYSA-N
rxn:1:60111:37759,Oc1cnc(Cl)cc1-c1cn(I)nn1,KKMWCBRTEIWGMI-UHFFFAOYSA-N
rxn:1:62688:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,LJIVASIBYDYWJE-UHFFFAOYSA-N
rxn:1:62688:23621,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)C(CO)CO,ZUFQDKHWFYVHEX-UHFFFAOYSA-N
rxn:1:47638:846,O=c1[nH]ncc(-n2cc(Cn3cc(I)cn3)nn2)c1Cl,YDYGWXMHMPXOMA-UHFFFAOYSA-N
rxn:1:41568:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC=Cc4nc(Cl)ccc4O)nn3)cc21,UEUZGAYZTOSYAD-UHFFFAOYSA-N
rxn:1:62588:8548,C=CC1(c2cn(C3CCCC3I)nn2)COCCN1,HIQKUOYGGLLNFB-UHFFFAOYSA-N
rxn:1:65633:31313,O=c1ccc(-c2cn([C@H]3CCc4c(Cl)cccc43)nn2)n[nH]1,IKPDPNZKNGPXGE-AWEZNQCLSA-N
rxn:1:62688:13969,CNC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,WRZBUIGPBQGJQB-UHFFFAOYSA-N
rxn:2:138879:74175,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC(C)C,LIJJSKCYPOFJQH-UHFFFAOYSA-N
rxn:2:153842:67392,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C)cc1C,DNBTZWXGVLRTCF-UHFFFAOYSA-N
rxn:2:153842:86949,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccnn2C(C)C)C2CC2)cc1,TUJJFBCBENMNBJ-UHFFFAOYSA-N
rxn:2:138879:154870,Cc1nc2c(NC(C)c3cccc(OCc4cccc(N(C)C)c4)c3)n[nH]c(=O)n2n1,FTWXBTZHRSUSCR-UHFFFAOYSA-N
rxn:2:75820:164535,CCc1c(C(C)C)noc1NC1CCCc2ccc3ccccc3c21,YBYDBTVNUKWCOT-UHFFFAOYSA-N
rxn:2:138879:146902,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2ccc(C)nc2)c1,SGIHORSJHBGQCO-UHFFFAOYSA-N
rxn:2:153842:122992,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC[C@@H]2C2CCCCC2)cc1,HKHVKZOFNWNAKG-VQCQRNETSA-N
rxn:2:92233:162062,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn(C)c3)cc21,GCTSOWOUKNIJMS-UHFFFAOYSA-N
rxn:2:93644:122014,CCCOc1cc(C)c(C(C)Nc2cn[nH]n2)cc1C(C)C,PLBSXBPQXYELSM-UHFFFAOYSA-N
rxn:2:68063:161603,CCn1c(NC(C)c2ccc(C)c(-c3cccc4c3OCC4)c2)n[nH]c1=O,JLQFJCZPBCTSAQ-UHFFFAOYSA-N
rxn:2:103815:164535,CCc1c(C(C)(C)CC)n[nH]c1NC1CCCc2ccc3ccccc3c21,CHJSIOMMZQXHID-UHFFFAOYSA-N
rxn:2:68063:157613,CCCC(Nc1n[nH]c(=O)n1CC)c1ccc2c3c(cccc13)CC2,LTJIGICJPZETJQ-UHFFFAOYSA-N
rxn:2:146530:106423,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1OC,ODSJBCYKSOUYDA-UHFFFAOYSA-N
rxn:2:153842:69533,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C(C)C)ccn2)cc1,SLCVONGIOATIAG-UHFFFAOYSA-N
rxn:2:153842:69254,Cc1cc(=O)[nH]nc1-c1ccc(NC2CC(C)(C)Cc3c2cc(C)n3C2CC2)cc1,ABPZLZXQJZJLQP-UHFFFAOYSA-N
rxn:2:92233:156284,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,HBOLNHNRIXUZIR-UHFFFAOYSA-N
rxn:2:138879:144482,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1n[nH]c2ncccc12,UIOLCTAXCHZDRS-UHFFFAOYSA-N
rxn:2:138879:169854,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(OC2CC2)cc1,BLVXVCIKJOZALV-UHFFFAOYSA-N
rxn:2:138879:171626,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccn(-c5ccccc5)n4)c3)n[nH]c(=O)n2n1,NRVLEGVUNOJYKD-UHFFFAOYSA-N
rxn:2:138879:143374,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc2cn(C)nc12,OUUNNSVVXHSIBI-UHFFFAOYSA-N
rxn:2:76489:171993,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2cccc(C)c2OC)c1,CFUYUMMYCDEIFA-UHFFFAOYSA-N
rxn:2:138879:142269,CC(=O)n1ncc2ccc(-c3cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)ccc3C)cc21,WPXPQXKTNNPZHY-UHFFFAOYSA-N
rxn:2:73951:170452,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc2c(c1)Cc1ccccc1-2,NBJHHWKECHWLIC-UHFFFAOYSA-N
rxn:2:146530:144482,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1n[nH]c2ncccc12,RYJNSYXSMXSFST-UHFFFAOYSA-N
rxn:2:153842:135843,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C(C)(C)C)on2)cc1,BAIAAZFICPHEHG-UHFFFAOYSA-N
rxn:2:146530:161945,Cc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1ccc2nonc2c1,OTDBGZMAUJUJAC-UHFFFAOYSA-N
rxn:2:153842:97868,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC3(CC[C@H](F)C3)C2)cc1,CWSQNRRNEYGNGV-AFJQURTJSA-N
rxn:2:138562:151489,Cc1n[nH]cc1-c1ccc2oc(=O)c(C(C)Nc3cc(-c4ccc(=O)[nH]n4)[nH]n3)cc2c1,HQLKRPPSMVTPRJ-UHFFFAOYSA-N
rxn:2:138879:74198,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OCC1CC1,NRHSSIZXJXUCEV-UHFFFAOYSA-N
rxn:2:157430:142887,O=Nc1c(NC2CCc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)ccc3C2)n(Cc2ccco2)c(=O)[nH]c1=O,HGZGZOHLMRIKEF-UHFFFAOYSA-N
rxn:2:68063:169852,CCn1c(NC(C)c2cc(C)ccc2-c2cc3ccc(OC)cc3[nH]2)n[nH]c1=O,QPMWOFHWTZKZQE-UHFFFAOYSA-N
rxn:2:164149:152551,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-n3ccc(=O)cc3)cc2)cc1C,DCXSGUCATUPKSC-UHFFFAOYSA-N
rxn:2:76660:164535,CCC(C)c1noc(NC2CCCc3ccc4ccccc4c32)c1C,XOGUXTPDXSDUAQ-UHFFFAOYSA-N
rxn:2:157493:74704,FC1(F)CCCCc2ccccc2C1Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,AKOKGJVNQMYVPA-UHFFFAOYSA-N
rxn:2:138879:172902,COc1ccc(OC)c(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)c1,CNGJAAXPCKDWQV-UHFFFAOYSA-N
rxn:2:76489:161340,COc1ccc(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)nn3C)no2)cc1OC,AHUWJWHTBNMPOV-UHFFFAOYSA-N
rxn:2:147486:150639,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2c[nH]c3ncccc23)c(C)c1,SEQGPMFISPFUOA-UHFFFAOYSA-N
rxn:2:138879:143269,CCc1c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)oc2ccc(C)cc12,NBOVRTLQJNQLQP-UHFFFAOYSA-N
rxn:2:147473:165778,CCc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(OC)c(-c3cn(C)cn3)c2)cc1,KHNBZCXZKOMUES-UHFFFAOYSA-N
rxn:2:81212:128462,Cc1ccc(CCCC(Nc2nnn[n-]2)C(C)C)cc1C(C)(C)C,HKQWYGVSBPAVPB-UHFFFAOYSA-N
rxn:2:138879:158851,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c2ccc(C)nc12,GKGYCMVWDGUEJN-UHFFFAOYSA-N
rxn:2:97817:164535,CCC(C)c1[nH]nc(NC2CCCc3ccc4ccccc4c32)c1C,LTBHVPVVYBJLEC-UHFFFAOYSA-N
rxn:2:92749:128462,Cc1ccc(CCCC(Nc2nnn[nH]2)C(C)C)cc1C(C)(C)C,QOQSDOGNNDIOCK-UHFFFAOYSA-N
rxn:2:134870:78211,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCc2ccc(C)c(OC)c21,KYLSNEXTOFBLJI-UHFFFAOYSA-N
rxn:2:147486:147696,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc3c(c2)C=NCC3)cn1,GHQLKICIFVTAKB-UHFFFAOYSA-N
rxn:2:138879:163143,Cc1nc2c(NC(C)c3ccc4c5ccccc5n(C)c4c3)n[nH]c(=O)n2n1,CRVFXUUFMFGXEI-UHFFFAOYSA-N
rxn:2:138879:171146,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2c(c1)CCCC2,BFPVWEUJYNTYSZ-UHFFFAOYSA-N
rxn:2:147486:160133,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc3c[nH]c(=O)cc3c2)cn1,QAJYLLNXYLZDRT-UHFFFAOYSA-N
rxn:2:139863:134483,Cc1c(C(C)C(C)C)n[nH]c1NC1CCc2cccc(C(C)C)c21,AQMKPWWWRIHRRD-UHFFFAOYSA-N
rxn:2:138879:122014,CCCOc1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C(C)C,ZAZIHDKDEQWTDU-UHFFFAOYSA-N
rxn:2:147486:81021,CCc1ccc2c(c1)C(Nc1cc(-c3ccc(=O)[nH]n3)ccc1C)CCC2,WAXBOKZKPWMWKK-UHFFFAOYSA-N
rxn:2:167890:90726,CC(C)c1ccc(Cn2[nH]c(=O)cc2NC(C)c2cc(-c3cc[nH]c3)ccn2)cc1,WGQQFCLINVCBOF-UHFFFAOYSA-N
rxn:2:76489:171780,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2ccccc2N(C)C)c1,USHWLFIOCNCXHV-UHFFFAOYSA-N
rxn:2:138879:146558,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2[nH]cnc2c1,DKWDKYWJNXOXFJ-UHFFFAOYSA-N
rxn:2:138879:160278,Cc1nc2c(NC(C)c3cccc(-c4ccc(C5CC5)cc4)n3)n[nH]c(=O)n2n1,GABMEQXDBJUQAT-UHFFFAOYSA-N
rxn:2:138879:171154,Cc1nc2c(NC(C)c3c(C)cc(-c4cccc5ncoc45)cc3C)n[nH]c(=O)n2n1,FICYQPSFTANRNC-UHFFFAOYSA-N
rxn:2:138879:167617,Cc1ccc2oc(C(Nc3n[nH]c(=O)n4nc(C)nc34)C(C)C)cc2n1,JQPPNTUZHAHWIN-UHFFFAOYSA-N
rxn:2:134870:128120,CCc1c(C2CC3CCC2C3)n[nH]c1NC1c2cc(C)ccc2CC1(C)C,FPJRUOCIVJXGBP-UHFFFAOYSA-N
rxn:2:153842:95150,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCCC2CC(C)C)cc1,YKIOHQZRKXTSHN-UHFFFAOYSA-N
rxn:2:68063:169958,CCn1c(NC(C)c2c(OC)cccc2-c2cccc3ccn(CC)c23)n[nH]c1=O,GVRMQJCAMUTDFT-UHFFFAOYSA-N
rxn:2:73951:169276,CC(Nc1cn[nH]c(=O)c1)c1ncccc1-c1ccc(Cc2ccccc2)cc1,MYWMGLPROYCJSS-UHFFFAOYSA-N
rxn:2:138879:171297,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccccc1-c1cnco1,NEMPLNRQSGGOEI-UHFFFAOYSA-N
rxn:2:138879:170813,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(-c2cc3cc(OC)ccc3o2)cc1,VTTSTPBUZVNVGD-UHFFFAOYSA-N
rxn:2:68063:173136,CCn1c(NC(C)c2cc(C)ccc2-c2coc3ccccc23)n[nH]c1=O,MLSLLFNRQIFUPT-UHFFFAOYSA-N
rxn:2:139863:133590,Cc1c(C(C)C(C)C)n[nH]c1NC1c2ccccc2CCC1C(C)C,NIOLWJPISVDESJ-UHFFFAOYSA-N
rxn:2:138879:172531,CCCOc1ccc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)cn1,XIMWRYYQBGWKEO-UHFFFAOYSA-N
rxn:2:153842:113562,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccc3c(c2)C(C(C)C)CCC3(C)C)cc1,BUVAAEOGNWJLNT-UHFFFAOYSA-N
rxn:2:153842:81716,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cc(C)c(OC)c(C)c1,SCMNEAJTBBNBBB-UHFFFAOYSA-N
rxn:2:138879:116770,CCC(C)(C)C(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(C)o1,NTBFBDHPFDRGJQ-UHFFFAOYSA-N
rxn:3:60338:808:74661,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCF)nn3)c2)cc1C,DJLUSRAPRPZKOO-UHFFFAOYSA-N
rxn:3:60338:39496:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c(C)c1,NNYPCIJAJWQZCL-UHFFFAOYSA-N
rxn:3:60580:2607:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cccc(C=C)c2)nn1,LJKJPEATCPMWCV-BEFAXECRSA-N
rxn:3:60338:32416:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,JVYMFHHVLMCNQM-UHFFFAOYSA-N
rxn:3:60338:11968:101086,Cc1ccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(CC5CC5)nn4)c3)CC2)cc1,LWGGLZKJPHZETJ-UHFFFAOYSA-N
rxn:3:60580:38372:71719,C=CC[C@@H](C(=O)NC1C(C)(C)C1(C)C)n1cc(-c2ccccc2F)nn1,PSNNBWYFGUEKMB-INIZCTEOSA-N
rxn:3:60338:32621:142037,O=C(N[C@H](c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,OECCSSYWFLRRTB-VGSWGCGISA-N
rxn:3:56474:31525:113646,CCONC(=O)c1c(F)cc(C2CC2Cn2cc(-c3cnccc3CC)nn2)cc1F,YEOYPYSRBOGWIX-UHFFFAOYSA-N
rxn:3:60338:2099:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C(C)C4CCC4)nn3)c2)c(C)c1,YGAHEVANIAVRQG-UHFFFAOYSA-N
rxn:3:60338:2092:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C(C)C4CC4)nn3)c2)c(C)c1,BRTFNEJPOMEAOT-UHFFFAOYSA-N
rxn:3:60338:39496:125734,O=C(NCc1ccc2c(c1)CCC2)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,MYWLOPVQSUVXHO-UHFFFAOYSA-N
rxn:3:60582:3075:129658,C=CC[C@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2c(F)ccc(F)c2F)nn1,MSFTXGAWJOKVPJ-OAHLLOKOSA-N
rxn:3:60338:38940:127052,COc1ccc(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CCCC4)nn3)c2)c(C)c1OC,GWUFXPJZLKNJAT-UHFFFAOYSA-N
rxn:3:60338:2123:136344,Cc1cccc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-UIDYPRJRSA-N
rxn:3:60580:28655:140353,C=CC[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,KCNJVDSJFCCJRZ-SFHVURJKSA-N
rxn:3:60338:2758:137013,Cc1ccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(CC(F)F)nn4)c3)CC2)c(C)c1,RLIVZRVRDBXNCG-UHFFFAOYSA-N
rxn:3:60338:3205:102852,Cc1cccc2c1[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc(CC4CC(F)(F)C4)nn3)c1)CC2,ORASHRLCQNFNCJ-HXUWFJFHSA-N
rxn:3:60338:32621:119281,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1cccc2occc12,YZCRMAXNOSUQCC-GDBMZVCRSA-N
rxn:3:60582:38892:114617,C=CC[C@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2F)nn1,RIAQDEULTDIEID-LJQANCHMSA-N
rxn:3:60338:32622:84859,Cc1ccccc1COC(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,JPCASINUJTZPOR-NNBQYGFHSA-N
rxn:3:60338:32622:67069,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccoc1,ZLBQYKNUAGBONP-LPHOPBHVSA-N
rxn:3:60338:32622:106209,Cc1cccc([C@@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-RBBKRZOGSA-N
rxn:3:60338:32621:114641,CCc1ccccc1CC(CC)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,PGXSUABZTYYIRP-VQCQRNETSA-N
rxn:3:49156:38845:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc(F)c(C)c2)nn1,YYNJMQUWJRCMSM-UHFFFAOYSA-N
rxn:3:60338:927:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)c(C)c1,OBOXQDFYMHAWBT-UHFFFAOYSA-N
rxn:3:60338:32622:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c(C)c1,HMVZUQOBWTZEIG-NNBQYGFHSA-N
rxn:3:60338:8818:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C45CCC(F)(CC4)C5)nn3)c2)c(C)c1,QPQYKNFTCHXEGH-UHFFFAOYSA-N
rxn:3:60580:9305:111267,C=CC[C@@H](C(=O)NCC1(CC)CC(F)(F)C1)n1cc(-c2cc(F)ccc2F)nn1,XICZRKBQBSTONC-KRWDZBQOSA-N
rxn:3:60338:31361:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C#N)C4)nn3)c2)c(C)c1,GELUKAADTAXTQO-UHFFFAOYSA-N
rxn:3:52746:1179:108176,Cc1cc(C(=O)NC2(C)C(C)(C)CCC2(C)C)ccc1C1CC1CCn1cc(-c2cccn2C)nn1,UYASWXDEIYRZTR-UHFFFAOYSA-N
rxn:3:60338:12099:131980,CCCc1cn(-c2cc(C(=O)NCC3(c4ccccc4C)CC3)ccc2C(F)(F)F)nn1,FKMKHJHZJQKIBL-UHFFFAOYSA-N
rxn:3:60338:11968:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)c(C)c1,DVAPWHVETGIDDV-UHFFFAOYSA-N
rxn:3:60338:32083:86060,C=C1CC(c2cn(-c3cc(C(=O)NC4(C)CC4c4ccccc4)ccc3C(F)(F)F)nn2)C1,UVLJZGPEHIEPRM-UHFFFAOYSA-N
rxn:3:43543:23348:113646,CCONC(=O)c1cc(C#CCn2cc(C(C)CC)nn2)cc(C(F)(F)F)c1,HPCUQSYFQCYKQJ-UHFFFAOYSA-N
rxn:3:59820:39087:71721,CC1(C)CCC[C@@H]1CNC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,XYHFWPAHXGFKFM-OAHLLOKOSA-N
rxn:3:60338:28725:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)c2)c(C)c1,GELUKAADTAXTQO-JEGCRZOOSA-N
rxn:3:60338:2123:91757,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc2occc2c1,GUWLBOOTACWXGD-PIVQAISJSA-N
rxn:3:60338:2123:130580,Cc1ccccc1[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)C1CCCC1,LOKKLGQGTJHXSK-GBAXHLBXSA-N
rxn:3:60338:32622:71486,O=C(N[C@H](CC1CC1)c1ccco1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,OQPVOKUJNXMNRP-FUHWJXTLSA-N
rxn:3:60582:1683:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(C=Cc2ccccc2)nn1,MOKAQMFSCSPIIQ-XVAXZDLZSA-N
rxn:3:42680:38951:113646,CCONC(=O)c1ccc(C#CCn2cc(-c3cccc(C)c3C)nn2)cn1,VQHNIMAGUPYIJX-UHFFFAOYSA-N
rxn:4:210204:227501,COc1cc(-c2ccc(C=C[N+](=O)[O-])cc2)c2c(Cl)[nH]nc2c1,SHNQECSZVJHYEJ-UHFFFAOYSA-N
rxn:4:196882:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(C2CC(=O)CC(=O)C2)nc1,IKOCHAXZXUMXPM-UHFFFAOYSA-N
rxn:4:188221:226825,Cc1cc(C(F)(F)F)c(Cl)cc1-c1ccc(C(=O)C[N+](=O)[O-])cc1,WPURDQNFLKFKOM-UHFFFAOYSA-N
rxn:4:215473:224775,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(C(F)(F)F)c(C2CCCC2)c1,RBXVEKOUVWIZBM-UHFFFAOYSA-N
rxn:4:190061:223366,Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)c(F)c1,KBDCTRWXVHSMMP-UHFFFAOYSA-N
rxn:4:220564:227920,CCC(=O)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1,FORTYYVQGAPYTB-UHFFFAOYSA-N
rxn:4:210030:226633,Cc1nc(-n2cccn2)ccc1-c1ccc(Cl)c2c(C#N)nccc12,YPSJIPUQLPFFTF-UHFFFAOYSA-N
rxn:4:215473:225939,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(C(F)(F)F)c(C(C)C)c1,IBUJAECTJDXVRL-UHFFFAOYSA-N
rxn:4:220570:226775,COC(=O)c1cc(F)c(-c2nc([N+](=O)[O-])n(C)n2)cc1Cl,KONVEMDLYXCNBP-UHFFFAOYSA-N
rxn:4:210107:226923,Cc1cc(C2CC2)c(C)cc1-c1c(F)ccc2c(Cl)c(C#N)cnc12,RNJBKZKLKHYAKI-UHFFFAOYSA-N
rxn:4:188744:227532,CCOc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(F)c1F,SIHNMIGRANNBGD-UHFFFAOYSA-N
rxn:4:210458:224652,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,SNLBEHAVTKFLCR-UHFFFAOYSA-N
rxn:4:196882:227101,Cc1cc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c(Cl)cc1C1CC1,CVTQTLGJAKICRE-UHFFFAOYSA-N
rxn:4:202905:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cnc(CC#N)c(C(F)(F)F)c1,XFZNTIIRAXNZPI-UHFFFAOYSA-N
rxn:4:215473:225232,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(N2CCC(C)CC2)c1,DFKCVEBYORUQGS-UHFFFAOYSA-N
rxn:4:218132:223919,CN(C(=O)c1ccc(-c2c(Cl)ccc3nn[nH]c23)cc1Cl)C1CCCCC1,PEUKIQWIFLVOLE-UHFFFAOYSA-N
rxn:4:211556:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(F)c3cn[nH]c3c2)ccc1Cl,YPOVGPAOWCYPLU-UHFFFAOYSA-N
rxn:4:196882:227118,Cc1c(-c2ccc(C3CC(=O)CC(=O)C3)nc2)cc(Cl)cc1C1CC1,CZAHDGOTTLKMBG-UHFFFAOYSA-N
rxn:4:191956:224652,Cc1c(C#N)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C(F)(F)F,XWUUVGKSDTUHSL-UHFFFAOYSA-N
rxn:4:215473:226448,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(C2CCCC2)c1,NXJRMOZOEMFDLV-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:4:217296:226923,Cc1cc(C2CC2)c(C)cc1-c1cc(Cl)c2c(C#N)n[nH]c2c1,AWEBFCBSQHCCKZ-UHFFFAOYSA-N
rxn:4:181851:223366,C[Si](C)(C)c1cccc(-c2cc(Cl)c3cn[nH]c3c2)c1F,VLRNBYDZDGYJQK-UHFFFAOYSA-N
rxn:4:202849:228018,COC(=O)c1cc(-c2cc(F)cc(C3CC3)c2)c(C#N)[nH]1,YDDADCZMYZTJPZ-UHFFFAOYSA-N
rxn:4:201282:226337,CCCOc1ccc(-c2cc(C3CC3)cc(C#N)c2Cl)c(C#N)n1,OBWUYYLVFDCNKL-UHFFFAOYSA-N
rxn:4:215473:227324,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(CC(C)C)c1,UNQUUANBGVYHSI-UHFFFAOYSA-N
rxn:4:202849:227777,COC(=O)c1cc(-c2cc(F)c(F)cc2[N+](=O)[O-])c(C#N)[nH]1,OPKUMKLWJUVIPS-UHFFFAOYSA-N
rxn:4:196882:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(C2CC(=O)CC(=O)C2)nc1,MAXRPLRWMNHRCW-UHFFFAOYSA-N
rxn:4:221892:223149,CCOc1cc2cn[nH]c2cc1-c1c[nH]c2c(N=[N+]=[N-])nccc12,NOUNCGRGTPNJEF-UHFFFAOYSA-N
rxn:4:215473:225284,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(C(F)(F)F)c(CC(C)C)c1,AVIVFYSRGOQBNB-UHFFFAOYSA-N
rxn:4:196882:227107,Cc1cc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c(F)c(C2CC2)c1,CGQIPLQZYPIPQD-UHFFFAOYSA-N
rxn:4:189208:227118,Cc1c(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)cc(Cl)cc1C1CC1,GFHFVSPHIXMPNR-UHFFFAOYSA-N
rxn:4:216372:228378,N#Cc1ccc(-c2nc([N+](=O)[O-])c[nH]2)c(F)c1F,ZKNGGMTVPBUJGP-UHFFFAOYSA-N
rxn:4:217356:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c1[N+](=O)[O-],RHVRHZAMWDJLNT-UHFFFAOYSA-N
rxn:4:218098:226255,CCCCOc1ccc(Cl)cc1-c1cnc2cncc(Cl)n12,WRSSBYIYFOWIPW-UHFFFAOYSA-N
rxn:4:201282:226340,CCCOc1ccc(-c2cc(C#N)cc(C3CC3)c2Cl)c(C#N)n1,RDEJRSFZGFLIAM-UHFFFAOYSA-N
rxn:4:191360:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(CC#N)c(Cl)cc2F)ccc1Cl,VIBFOVGSHMILNC-UHFFFAOYSA-N
rxn:4:189211:226043,COc1c(F)cc(Cl)c(-c2cccc(C(=O)ON3C(=O)CCC3=O)c2Cl)c1[N+](=O)[O-],GIXSOEZGRFNEBR-UHFFFAOYSA-N
rxn:4:179089:224652,Cc1cc(OC(F)F)c(F)c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1,PKPGPXZHQUKRLZ-UHFFFAOYSA-N
rxn:4:208152:227798,O=[N+]([O-])c1cc(Cl)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)cn1,YHHMSJVCTOWHMC-UHFFFAOYSA-N
rxn:4:219798:228413,COc1cc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c(Cl)cc1F,DJEGDEFEGFLDFC-UHFFFAOYSA-N
rxn:4:195794:226136,Cc1cc(C#N)c(-c2cc(Cl)c(C3CC3)cn2)cc1C1CC1,JDIDEFMBXGYMJT-UHFFFAOYSA-N
rxn:4:218139:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc3nn[nH]c3cc2Cl)ccc1Cl,DMQMEEVIJHYADS-UHFFFAOYSA-N
rxn:4:189208:228951,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(Cl)c(F)c2F)cc1Cl,ZXENWOUIJGNKJN-UHFFFAOYSA-N
rxn:4:210028:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc3c(Cl)c(C#N)cnc23)c1F,FWJFTNCMGIPURK-UHFFFAOYSA-N
rxn:4:189208:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,BWNCYDAYEYFBSQ-UHFFFAOYSA-N
rxn:4:191770:223386,COc1ccc(-c2cc(/C=N/O)ccc2Cl)c([N+](=O)[O-])c1Cl,VEEIGWXHGMKCAZ-REZTVBANSA-N
rxn:4:218057:223919,CN(C(=O)c1ccc(-c2cc(Cl)cc3n[nH]nc23)cc1Cl)C1CCCCC1,ITFYGLJPERQXCX-UHFFFAOYSA-N
rxn:4:217296:227062,CCOc1ccc(-c2cc(Cl)c3c(C#N)n[nH]c3c2)c(C)c1C,HMDYPQPSPXIWFM-UHFFFAOYSA-N
rxn:4:217799:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(F)cc3c2nnn3C2CCCC2)c1F,CDTDMWKNHSOJHC-UHFFFAOYSA-N
rxn:4:210459:228216,Cc1cc(-c2cncc(C3CC3)c2Cl)c2ccnc(C#N)c2c1Cl,RTOQZPONVNNTTJ-UHFFFAOYSA-N
rxn:4:210271:228845,Cc1cc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)c(F)cc1Cl,CSYRPDHOHOXQGC-UHFFFAOYSA-N
rxn:4:205316:228004,CCc1cc(-c2ccc(C3CC3)c(Cl)c2)ncc1[N+](=O)[O-],UAAOCKPGRRJTMJ-UHFFFAOYSA-N
rxn:4:191335:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)c(CC#N)c2)c1F,HJDXLCJSENYRFE-UHFFFAOYSA-N
rxn:4:208379:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cn(C3CC3)c(F)n2)ccc1Cl,QUNHQDKWXLARRX-UHFFFAOYSA-N
rxn:4:189208:228943,O=C(ON1C(=O)CCC1=O)c1ccc(-c2c(F)ccc(Cl)c2F)cc1Cl,ZOVXTUXLEXZKOU-UHFFFAOYSA-N
rxn:4:210086:223033,CCCNC(=O)c1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(Cl)c1,XDJRGCIGTRMTCT-UHFFFAOYSA-N
rxn:4:210459:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc(C)c(Cl)c2c(C#N)nccc12,DVLKSGMBXIZMHI-UHFFFAOYSA-N
rxn:4:218439:227593,COc1cc(-c2c(C)[nH]c3c(Cl)ncnc23)c(OC)cc1Cl,ATBYZZAYTXWUDU-UHFFFAOYSA-N
rxn:4:215473:225233,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(N2CCCC(C)C2)c1,OYQSHOTUCWNAMG-UHFFFAOYSA-N
rxn:4:196882:227114,Cc1cc(C2CC2)cc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c1Cl,FRFAWMZRXQYXLG-UHFFFAOYSA-N
rxn:4:191333:226132,Cc1cc(C2(C#N)CC2)ccc1-c1ccc(CC#N)c(Cl)c1,JSGAAPOBLFKMMA-UHFFFAOYSA-N
rxn:4:178837:224302,COc1cc(B(F)F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1,UQWPUOQMHMQFSO-UHFFFAOYSA-N
rxn:4:185915:228891,COC(=O)c1c(C#N)cc(-c2cncc(Cl)c2C#N)cc1C(F)(F)F,TWTNDBJMADCVSF-UHFFFAOYSA-N
rxn:4:210030:226326,N#Cc1nccc2c(-c3cccc(C4(C#N)CC4)c3F)ccc(Cl)c12,NQPORYRPMLKOIO-UHFFFAOYSA-N
rxn:4:208147:226500,CC(C)COc1ncc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],DGDQHQFBIKDKHJ-UHFFFAOYSA-N
rxn:4:218439:227314,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(CC(C)C)nc1F,IKBKJWQCMDQCAJ-UHFFFAOYSA-N
rxn:4:205115:227101,COc1cc(C#N)ncc1-c1cc(C)c(C2CC2)cc1Cl,OEURBRKEBJJRNF-UHFFFAOYSA-N
rxn:4:181848:223324,Cc1cc(-c2cccc([Si](C)(C)C)c2Cl)cc2[nH]ncc12,SILUPXQZNACLKI-UHFFFAOYSA-N
rxn:4:178284:227829,Cc1cc(OCC2CCCO2)cc(C)c1-c1ccccc1C1CCC1,DGHNAUUFZNJPJZ-UHFFFAOYSA-N
rxn:4:196882:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(C2CC(=O)CC(=O)C2)nc1,WZSDQITUILFAGV-UHFFFAOYSA-N
rxn:4:218439:227077,CCC(C)c1ccc(-c2c(C)[nH]c3c(Cl)ncnc23)c(F)c1,KZKKUDUQAUZHAQ-UHFFFAOYSA-N
rxn:4:208592:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(C3CC3(F)F)nn2)ccc1Cl,WPSDECGKGNMGKO-UHFFFAOYSA-N
rxn:4:195790:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(C3CC3)c(Cl)cn2)ccc1Cl,VJVHXVUZSNVWKJ-UHFFFAOYSA-N
rxn:4:191826:224652,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cnc1C(F)(F)F,XTLWWCLHWIAGGL-UHFFFAOYSA-N
rxn:4:181301:226043,CCc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(Cl)c1F,GQFNTZZPEPVRSI-UHFFFAOYSA-N
rxn:4:218102:226035,COc1ccc(C(F)(F)F)c(F)c1-c1cnc(Cl)c2[nH]ncc12,KLSZSHGWHBSAFM-UHFFFAOYSA-N
rxn:5:181284:225657:223456,CCc1cc(-c2ccc(N3CCOCC3)c(C)c2)cc(-c2ccc(=O)[nH]n2)c1,CSLGOGFZAUJHPL-UHFFFAOYSA-N
rxn:5:178713:227988:223456,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2CC2)c1F,KXDNCRKLZSXAQJ-UHFFFAOYSA-N
rxn:5:198670:228517:223369,CC#Cc1ccccc1-c1cncc2c(-c3cc(F)c4cn[nH]c4c3)cccc12,SRIKRLMKGCFEOR-UHFFFAOYSA-N
rxn:5:194944:223456:225816,N#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3CC3)ccc2C(F)(F)F)c1,LDYVPSFKMLFJMD-UHFFFAOYSA-N
rxn:5:198634:228236:223456,O=c1ccc(-c2cc3cc(-c4ccnc(F)c4C4CC4)ccc3cn2)n[nH]1,YUBCCTHMYLFWJD-UHFFFAOYSA-N
rxn:5:195525:225823:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C(C)C)cc(C(F)(F)F)c1,MZXTWMUTKVWFGW-UHFFFAOYSA-N
rxn:5:188408:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC(C)C#N)cc(C#N)cc1C1CC1,SHUBIZBINIMBKN-UHFFFAOYSA-N
rxn:5:195923:223456:223319,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccco2)cc2cn[nH]c12,OPIBNEYFLFHIQG-UHFFFAOYSA-N
rxn:5:195302:227831:223456,CCc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2OC)cc1C,ZYBGDGFOGNLDRG-UHFFFAOYSA-N
rxn:5:179538:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2OC(C)C)c1,LNVPPGWWQBUEMF-UHFFFAOYSA-N
rxn:5:198636:226670:223456,O=c1ccc(-c2cc3cccc(-c4cc(F)cc(-n5cccn5)c4)c3cn2)n[nH]1,SQZAFVQJJGRLFW-UHFFFAOYSA-N
rxn:5:181576:223456:225847,Cc1cc(F)ccc1-n1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C)cn1,NJCOLYQGIWETQK-UHFFFAOYSA-N
rxn:5:198750:225816:223456,O=c1ccc(-c2cccc3cc(-c4cc(C5CC5)ccc4C(F)(F)F)cnc23)n[nH]1,AASOOZCQIIVJHE-UHFFFAOYSA-N
rxn:5:180876:223456:227977,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OC)cc1C,OKOFBKFSGSGLEL-UHFFFAOYSA-N
rxn:5:180232:223456:223373,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1c(F)ccc2[nH]ncc12,ZZHQSPPEHHFBGH-UHFFFAOYSA-N
rxn:5:196350:223233:227115,Cc1cc(-c2cccc(-c3cc(-c4ccc(-c5ccn[nH]5)cc4)ccn3)c2)c(F)cc1C1CC1,AGMDELIRKRPTRL-UHFFFAOYSA-N
rxn:5:198670:227034:223456,N#Cc1cccc(C2CC2)c1-c1cncc2c(-c3ccc(=O)[nH]n3)cccc12,IHDVZGHJQMLNSP-UHFFFAOYSA-N
rxn:5:181957:228657:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cccn3nccc23)cc1,CRRYZHHPGNFHTH-UHFFFAOYSA-N
rxn:5:192084:223456:227060,Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)cc1OC(C)C,OTWZNIRVXMZWNC-UHFFFAOYSA-N
rxn:5:188721:223456:225862,Cc1cnn(-c2cc(F)cc(-c3ncc(-c4ccc(=O)[nH]n4)cc3OCC3CC3)c2)c1,PHWDZMXBYGCUMU-UHFFFAOYSA-N
rxn:5:194934:227917:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(CC)ccc1OC,QFPKNDHIOYIUQL-UHFFFAOYSA-N
rxn:5:179536:223456:226133,Cc1c(C#N)cc(C2CC2)cc1-c1cc(-c2ccc(=O)[nH]n2)ccc1OC(C)C,VBFNJYXBEWRGDX-UHFFFAOYSA-N
rxn:5:182710:226068:223456,Cc1cc(C(C)(C)C)cc(C)c1-c1cc2c(c(-c3ccc(=O)[nH]n3)c1)OCC2=O,XGAODDGYWBTCAF-UHFFFAOYSA-N
rxn:5:195460:223456:226148,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cccc(C#C[Si](C)(C)C)c2)c1C#N,PWHXOGIDRWNLNL-UHFFFAOYSA-N
rxn:5:178712:223456:225603,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CCC2)c1F,WXBRGAZUPCBVIK-UHFFFAOYSA-N
rxn:5:194934:228006:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(OC)c(C)cc1C,JOWPZBSJHFVKQW-UHFFFAOYSA-N
rxn:5:194934:227106:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)c(C)cc1F,MFBAMFKIRDVCJE-UHFFFAOYSA-N
rxn:5:194936:223456:223299,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2c(C)cccc2[nH]1,XDBUJRYMADGBJJ-UHFFFAOYSA-N
rxn:5:194936:223456:227416,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C2CCC2)c1,HFWXSOXWMTZEKG-UHFFFAOYSA-N
rxn:5:182580:223456:226925,Cc1cc(C2CC2)cc(-c2c(C)ccc(-c3ccc(=O)[nH]n3)c2C)c1C,TVEGWPZRRNLRSQ-UHFFFAOYSA-N
rxn:5:190743:223233:228757,CCOC(=O)c1cnc2c(C)c(-c3ccc(-c4ccn[nH]4)cc3)ccc2c1-c1cc(C)ncc1OC,IYZVBVNWYYQQDG-UHFFFAOYSA-N
rxn:5:199082:223456:223332,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc2cc(F)ccc2[nH]1,AYDMSKJRHNTDKQ-UHFFFAOYSA-N
rxn:5:198685:226670:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(F)cc(-n2cccn2)c1,JTBCUMHYVZVZAK-UHFFFAOYSA-N
rxn:5:199055:223112:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3c(C(C)C)ccc4[nH]ncc34)ccc12,VVMITRYTZCMSKF-UHFFFAOYSA-N
rxn:5:188721:227082:223456,O=c1ccc(-c2ncc(-c3ccccc3N3CCCC3)cc2OCC2CC2)n[nH]1,DHDXQTSLBWOLJC-UHFFFAOYSA-N
rxn:5:182842:223456:226923,Cc1cc(C2CC2)c(C)cc1-c1cc2c(c(-c3ccc(=O)[nH]n3)c1)CCC2=O,WSGGNRNXNRMTAD-UHFFFAOYSA-N
rxn:5:182635:223324:223456,Cc1cc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)cc2[nH]ncc12,JSMANEFTNPEHGP-UHFFFAOYSA-N
rxn:5:180876:223456:226917,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C(C)(C)C)c1,LKQSKKLCZGNPFZ-UHFFFAOYSA-N
rxn:5:181284:226744:223456,CCc1cc(-c2cnc(C(F)(F)F)c(CC)c2)cc(-c2ccc(=O)[nH]n2)c1,PSMLUTPZERKKDP-UHFFFAOYSA-N
rxn:5:198636:227573:223456,CCOc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc(F)c1F,XHQBLJBMZJGYOK-UHFFFAOYSA-N
rxn:5:191915:223456:223319,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C#N)cc2cn[nH]c12,HAVKBJJPTFYJDQ-UHFFFAOYSA-N
rxn:5:179537:226341:223456,CCOc1cc(C)c(-c2cc(C(C)C)c(F)cc2OC)cc1-c1ccc(=O)[nH]n1,AKMANPNJLQYPBQ-UHFFFAOYSA-N
rxn:5:178713:223311:223464,C#CCc1cc(-c2cc[nH]c2)ccc1-c1cccc(C2CNC2)c1,SWCMOEZAAFBJTR-UHFFFAOYSA-N
rxn:4:194328:224302,CCCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)ccc21,SYLBMSKQWGGZST-UHFFFAOYSA-N
rxn:4:191787:227734,COc1cc(Cl)c(-c2cc(Cl)cc([N+](=O)[O-])c2C)cc1[N+](=O)[O-],CBFPHVGBPYOFHX-UHFFFAOYSA-N
rxn:4:218439:227315,Cc1[nH]c2c(Cl)ncnc2c1-c1cnc(CC(C)C)cc1F,WUZWQWXBXYQLBJ-UHFFFAOYSA-N
rxn:4:211474:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)c3cc[nH]c3n2)c1F,CQLKIXPWQKNECR-UHFFFAOYSA-N
rxn:4:217502:227539,COc1cc(Cl)cc(OC)c1-c1cc(C)c2c(C#N)n[nH]c2c1,WEBNJTHOGTYVFR-UHFFFAOYSA-N
rxn:4:220837:227030,N#Cc1ccc(-c2c[nH]c3ncnc(C#N)c23)c(C2CC2)c1,WXJLXBGIFIURAI-UHFFFAOYSA-N
rxn:4:215473:225562,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(F)c(COC(C)(C)C)c1,GDIJJVDDLBWNGA-UHFFFAOYSA-N
rxn:4:181218:224652,CC(=O)c1cc(F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1,TVUYJELDUVCJLO-UHFFFAOYSA-N
rxn:4:182019:227118,Cc1c(-c2ccc(C3CC(=O)CC(=O)C3)cc2)cc(Cl)cc1C1CC1,DHSZWWOULGZOBU-UHFFFAOYSA-N
rxn:4:189208:229142,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cccc(F)c2Cl)cc1Cl,ZZVQSYNUDKTYRO-UHFFFAOYSA-N
rxn:4:215473:225052,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(F)cc(N2CCCCC2C)c1,ZITSWFQUEBTACV-UHFFFAOYSA-N
rxn:4:196761:227118,Cc1c(-c2ccc(C3CC(=O)CCO3)nc2)cc(Cl)cc1C1CC1,AUASTZVRZGKMFN-UHFFFAOYSA-N
rxn:4:195167:227550,CCOc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c(F)c1Cl,HTEPTLOPOONLIW-UHFFFAOYSA-N
rxn:4:217357:228947,O=[N+]([O-])c1cc(-c2cc(F)c(Cl)c(F)c2)cc2[nH]nc(Cl)c12,JHFSMBBRNLABMN-UHFFFAOYSA-N
rxn:4:217356:223115,CC(=O)NCCc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1,KCXYEIYXAWLBQS-UHFFFAOYSA-N
rxn:4:195980:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c(-c3cnco3)c2F)ccc1Cl,LVFJSEVCODEASR-UHFFFAOYSA-N
rxn:4:217551:227347,Cc1cc(-c2ccc(OC(C)C)cc2Cl)c2ncc([N+](=O)[O-])n2c1,HBCQCYMKLGLALH-UHFFFAOYSA-N
rxn:4:218450:227571,CCOc1cc(F)c(-c2c(C)nc3c(Cl)[nH]cnc2-3)cc1Cl,KGFJOWZLMPQTAV-UHFFFAOYSA-N
rxn:4:212259:226134,Cc1c(-c2ccc3c(Cl)ncnc3c2C)cc(C#N)cc1C1CC1,BUYNYLOIERYBFG-UHFFFAOYSA-N
rxn:4:218299:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(C)c2[nH]nnc2c1,TWFBRKNHEDIZNI-UHFFFAOYSA-N
rxn:4:185732:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(C(C#N)C(=O)C(F)(F)F)c2)c1F,REVYSPRNVNBTSW-UHFFFAOYSA-N
rxn:4:182019:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(C2CC(=O)CC(=O)C2)cc1,KXQXCINFMOZCTA-UHFFFAOYSA-N
rxn:4:176563:228448,CCC(=O)Oc1ccc(-c2ccc(C(F)F)cc2Cl)cc1Cl,QYBCHZUUDQJGCP-UHFFFAOYSA-N
rxn:4:201252:229109,COC(=O)c1c(C#N)ccc(-c2ccc(C)nc2F)c1[N+](=O)[O-],RCRWOXKESAZKNE-UHFFFAOYSA-N
rxn:4:202867:226340,CCOC(=O)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)[nH]n1,WFAXUSAUHKIYBE-UHFFFAOYSA-N
rxn:4:176485:226025,COC(=O)C(=O)c1ccc(-c2cnc(OC3CCOC3)nc2Cl)c(F)c1,VGJHBEZSPOFNSH-UHFFFAOYSA-N
rxn:4:218227:224655,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc3c(Cl)ncnc3n2)c(F)c1,RWVJTHOIGZFPQQ-UHFFFAOYSA-N
rxn:4:215473:225231,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(N2CCCCC2C)c1,XYIFGEBNEXBJHN-UHFFFAOYSA-N
rxn:4:220296:229032,Cc1ccc(-c2ccc(Cc3nnn[nH]3)cc2)c(Cl)c1,BPWJTLZBKKUHDV-UHFFFAOYSA-N
rxn:4:215371:223919,CN(C(=O)c1ccc(-c2cnc(C3(C(F)(F)F)N=N3)c(Cl)c2)cc1Cl)C1CCCCC1,AJEDTMWJJSBBKZ-UHFFFAOYSA-N
rxn:4:178736:224654,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2)ccc1F,DESGVKMLVZPBPA-UHFFFAOYSA-N
rxn:4:188221:228848,Cc1cc(F)c(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c(Cl)c1,VQMQQYMYODMGOB-UHFFFAOYSA-N
rxn:4:215473:224337,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(C(F)(F)F)c(C2CCCCC2)c1,CXFOMPKXRZYRKK-UHFFFAOYSA-N
rxn:4:218450:228004,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(C2CC2)c(Cl)c1,IKHDZSWORKIERD-UHFFFAOYSA-N
rxn:4:218220:226339,N#Cc1cc(Cl)c(C2CC2)c(-c2cc3[nH]n[n+]([O-])c3cc2F)c1,BCWHORWMSDMMBU-UHFFFAOYSA-N
rxn:4:181223:224652,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c(Cl)cc1F,QFGJMEDJEDJZJA-UHFFFAOYSA-N
rxn:4:218704:223242,Cc1cc(Cl)ccc1OCC(=O)N1CCCN(c2cc(-c3ccc(-c4ccnc(C5CCNC5)c4)cc3)n[nH]2)CC1,UMKSPFNPLPIHCF-UHFFFAOYSA-N
rxn:4:178784:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)c(C(=O)C(F)(F)F)c2F)ccc1Cl,ZKRKHFNFASKPDV-UHFFFAOYSA-N
rxn:3:59820:9154:130107,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NCC3CC3F)cc(C(F)(F)F)c2)nn1,XTHSJXOWHALCHG-UHFFFAOYSA-O
rxn:3:60338:710:100385,CCC(C)Cc1cn(-c2cc(C(=O)NCc3c(C)ccc(OC)c3C)ccc2C(F)(F)F)nn1,UCEWHPUHCBEVEX-UHFFFAOYSA-N
rxn:3:49156:2266:107988,CCCC1(C)CC1NC(=O)C(COC)n1cc(-c2cc(F)c(F)cc2F)nn1,NVWHHPKOZRXXRJ-UHFFFAOYSA-N
rxn:3:60338:11968:72189,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)C1CCc2ccccc21,ZTZAGHHJOVFBKG-IWPPFLRJSA-N
rxn:3:60582:881:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,IIRFKNWSSSWBSF-KBXCAEBGSA-N
rxn:3:60338:2123:114452,Cc1ccccc1C(CC(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,DEQAWAGYTTYHNE-UHFFFAOYSA-N
rxn:3:60580:38890:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2cccc(F)c2F)nn1,UZAGUXXRIXVIDZ-GMAHTHKFSA-N
rxn:3:60338:32621:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,XUGFEFWHKFWLLK-LJQANCHMSA-N
rxn:3:60338:32416:135366,CC(C)C(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccccc1,RTEOCVWCBPZXCE-UHFFFAOYSA-N
rxn:3:60338:32622:131290,COc1ccc([C@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c(C)c1,IUSKDSSYIPHYIG-RDJZCZTQSA-N
rxn:3:60338:32622:112405,COc1ccc([C@@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c(C)c1,IUSKDSSYIPHYIG-WBVHZDCISA-N
rxn:3:60582:28655:127249,C=CC[C@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(C(F)F)ccc2F)nn1,DZQQDKASJFVCRD-QGZVFWFLSA-N
rxn:3:59820:9154:104566,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NC3C4CC3C4F)cc(C(F)(F)F)c2)nn1,DPNQCJGUDRPWGE-UHFFFAOYSA-O
rxn:3:60338:12099:101086,CCCc1cn(-c2cc(C(=O)NCC3(c4ccc(C)cc4)CC3)ccc2C(F)(F)F)nn1,NUAYWUKSFODROL-UHFFFAOYSA-N
rxn:3:60338:32622:66939,COc1ccc(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c(C)c1,IUSKDSSYIPHYIG-LWKPJOBUSA-N
rxn:3:43543:2092:113646,CCONC(=O)c1cc(C#CCn2cc(C(C)C3CC3)nn2)cc(C(F)(F)F)c1,XQWVXZPDPPCFGB-UHFFFAOYSA-N
rxn:3:60338:31769:107515,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3=CCC(F)(F)CC3)nn2)c1)c1ccoc1,ADVFAFZSFHLMAX-HXUWFJFHSA-N
rxn:3:59820:11968:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,FQDKMVJRGRFVCF-UHFFFAOYSA-N
rxn:3:60338:11968:137243,Cc1cccc2c1CCC[C@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,FZSDKHYGXLMNRG-JOCHJYFZSA-N
rxn:3:60338:12191:91757,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccc2occc2c1,NMUBBJHWTBTAJY-ADLFWFRXSA-N
rxn:3:60338:32621:110076,O=C(NCC1(c2ccccc2)CC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,FRLPUVVDOHXSPY-QGZVFWFLSA-N
rxn:3:49156:4287:107988,CCCC1(C)CC1NC(=O)C(COC)n1cc(-c2cc(F)cc(F)c2F)nn1,VHJJOUFJMXWARN-UHFFFAOYSA-N
rxn:3:59820:9154:93498,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NC[C@@H]3C[C@H]3F)cc(C(F)(F)F)c2)nn1,XTHSJXOWHALCHG-OXJNMPFZSA-O
rxn:3:60338:31769:67069,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3=CCC(F)(F)CC3)nn2)c1)c1ccoc1,ADVFAFZSFHLMAX-FQEVSTJZSA-N
rxn:3:60338:32621:68334,O=C(NC(c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,OECCSSYWFLRRTB-PLEWWHCXSA-N
rxn:3:60580:1672:93288,C=CC[C@@H](C(=O)NC1(c2ccc(C)cc2)CC(F)C1)n1cc(-c2cc(F)c(F)c(F)c2F)nn1,KFGYVPRGZNCGJH-ZEVUCKTBSA-N
rxn:3:60338:11968:108594,Cc1cccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)c1,CKSSLNSQFRWANO-UHFFFAOYSA-N
rxn:3:60338:31769:87574,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3=CCC(F)(F)CC3)nn2)c1)c1ccco1,OOCALNHIVKONCD-IBGZPJMESA-N
rxn:3:60338:2123:67069,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccoc1,ZLBQYKNUAGBONP-CVMIBEPCSA-N
rxn:3:60582:38261:100608,C=CC[C@H](C(=O)NC(Cc1ccccc1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,LMEVNYKRCAFNNE-JFGZAKSSSA-N
rxn:3:60338:3846:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(F)C4)nn3)c2)c(C)c1,PDCBKPMRHGWQBU-UHFFFAOYSA-N
rxn:3:60338:1728:107031,CC(C)C(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1)c1ccc2c(c1)CCC2,RATCZCYAQJZKNM-UHFFFAOYSA-N
rxn:3:43162:127:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)Cc2cc(C#CCn3cc(-c4ccc5nncn5n4)nn3)ccc2F)c(C(C)C)c1,SYKVFGGBOSCWMO-DEOSSOPVSA-N
rxn:3:59820:9154:120815,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NC[C@H]3C[C@H]3F)cc(C(F)(F)F)c2)nn1,XTHSJXOWHALCHG-OXQOHEQNSA-O
rxn:3:41420:18841:142033,CONC(=O)c1ccc(C=CCn2cc(Cn3nc(C)cc3C)nn2)c(C(F)(F)F)c1,FPVRNNQQRVBGQY-UHFFFAOYSA-N
rxn:3:60338:32622:105272,Cc1ccc(C(CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)o1,KGZIPSNFVLXPDJ-KKFHFHRHSA-N
rxn:3:60338:39496:73758,COc1ccc(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c(C)c1,JGXCBRLGQKVSBR-UHFFFAOYSA-N
rxn:3:60338:38940:68127,O=C(N[C@@H](c1ccoc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,QTEZFBRTXPCHDL-XMMPIXPASA-N
rxn:3:60338:32622:68334,O=C(NC(c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,OECCSSYWFLRRTB-LBOXEOMUSA-N
rxn:3:60338:12191:68642,COc1ccc2c(c1)CCCCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,UJYONXAEFZZMEP-PDOMDSBESA-N
rxn:3:60338:32416:87385,CC(CCNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)Cc1ccccc1,DJXSXSHVRGIMQQ-UHFFFAOYSA-N
rxn:3:60338:32622:83469,Cc1ccccc1[C@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,DEQAWAGYTTYHNE-UGKGYDQZSA-N
rxn:3:60338:12191:142037,O=C(N[C@H](c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,JKYVNUGXKJTJNQ-GWJPWWOOSA-N
rxn:3:60582:38333:74907,C=CC[C@H](C(=O)NC1(CCC)CCC1)n1cc(-c2cccc(F)c2)nn1,PORFIYRYBZCWIP-GOSISDBHSA-N
rxn:3:60338:11968:112813,Cc1ccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)cc1,UKBCOQRKFADJMD-UHFFFAOYSA-N
rxn:3:60580:38590:118286,C=CC[C@@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2cc(F)cc(F)c2)nn1,GIKGHBFPMLXJGY-SFHVURJKSA-N
rxn:3:59820:39087:76593,CC1(C)CCC[C@H]1CNC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,XYHFWPAHXGFKFM-HNNXBMFYSA-N
rxn:3:60338:2123:128265,Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCC(C)CC2)o1,MVEHCSSLCSKUJB-UHFFFAOYSA-N
rxn:3:59820:39087:140697,CC(C)CC[C@H](NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)c1ccoc1,OONBTKBAEAQDIK-FQEVSTJZSA-N
rxn:3:60338:32622:126762,O=C(N[C@@H](c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,OECCSSYWFLRRTB-HTAPYJJXSA-N
rxn:3:60338:32416:84972,CCCCC1(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)CC1,MXNGNAFQXSCTSS-UHFFFAOYSA-N
rxn:3:60580:38333:71989,C=CC[C@@H](C(=O)NC1CCC1C1CCC1)n1cc(-c2cccc(F)c2)nn1,SKTMKKOEHXELEC-QLOJAFMTSA-N
rxn:3:60338:709:131056,CC=Cc1cn(-c2cc(C(=O)NCC(CC(C)C)C(C)C)ccc2C(F)(F)F)nn1,QOIKBCRYQJJGQJ-UHFFFAOYSA-N
rxn:3:60338:39087:133371,Cc1cccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(C5CC5)nn4)c3)CC2)c1C,KGXQLALISPRMRQ-UHFFFAOYSA-N
rxn:3:60338:2123:126813,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)OCO2,SZUBZOBOOMBWOW-IJHRGXPZSA-N
rxn:3:60338:2123:105272,Cc1ccc(C(CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)o1,KGZIPSNFVLXPDJ-UHFFFAOYSA-N
rxn:3:60582:38590:77097,C=CC[C@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2cc(F)cc(F)c2)nn1,OBFWYUAPWQLNCA-UXHICEINSA-N
rxn:3:60338:23193:87673,O=C(NC(c1ccco1)C1CCCCC1)c1ccc(C(F)(F)F)c(-n2cc(CC3(C(F)F)CCC3)nn2)c1,KUFFFYOGTKXXFO-UHFFFAOYSA-N
rxn:3:60338:39331:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C=CC(C)C)nn3)c2)c(C)c1,PPSVGGLQIMNJBI-UHFFFAOYSA-N
rxn:3:60338:32622:102852,Cc1cccc2c1[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c1)CC2,OOQBDSSENBYLLT-PKOBYXMFSA-N
rxn:3:42680:1179:78789,Cn1cccc1-c1cn(CC#Cc2ccc(C(=O)NC34CCC5CC(CC(C5)C3)C4)nc2)nn1,HKYNAGOXRIPPLZ-UHFFFAOYSA-N
rxn:3:41420:23826:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(n4ccnc4)CCC3)nn2)c(C(F)(F)F)c1,KJAPQZXPVNXEJM-UHFFFAOYSA-N
rxn:3:60338:5463:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5(C4)CC(F)(F)C5)nn3)c2)c(C)c1,IMWWBLLCYYUPKL-UHFFFAOYSA-N
rxn:3:60582:38894:127249,C=CC[C@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(C)ccc2F)nn1,LENVWZDWYJAZQY-GOSISDBHSA-N
rxn:3:60338:31855:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C)C4)nn3)c2)c(C)c1,SSRLNPYJEDQJAB-UHFFFAOYSA-N
rxn:3:60338:13955:70803,CCCC(C)c1cn(-c2cc(C(=O)NCc3c(C)cc(OCC)cc3C)ccc2C(F)(F)F)nn1,YHDJILSLNZIJSX-UHFFFAOYSA-N
rxn:3:49156:38333:90664,COCC(C(=O)NC1(CC2CC2)CCC1)n1cc(-c2cccc(F)c2)nn1,QOIDNHLBPMZIQU-UHFFFAOYSA-N
rxn:3:60580:38333:88756,C=CC[C@@H](C(=O)N[C@@H](C)c1cccc(C2CC2)c1)n1cc(-c2cccc(F)c2)nn1,DWNDMLFPIXBBGZ-HJPURHCSSA-N
rxn:3:60580:38590:107988,C=CC[C@@H](C(=O)NC1CC1(C)CCC)n1cc(-c2cc(F)cc(F)c2)nn1,BSOFATIVJKPHGT-ZJRDLVKKSA-N
rxn:3:60338:32416:133684,CC1(C#N)CC(c2cn(-c3cc(C(=O)NCC(C)(C)c4ccccc4)ccc3C(F)(F)F)nn2)C1,GMHRHDBCSYKRKV-UHFFFAOYSA-N
rxn:3:56855:23797:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C(C)(C)n3cccn3)nn2)c(C(F)(F)F)c1,KWUVNORDQHNAFL-UHFFFAOYSA-N
rxn:3:60338:32621:133476,Cc1ccc(C(CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)o1,BKRYMIWXZCVSGX-QSVWIEALSA-N
rxn:3:43541:23797:88237,CC(C)(c1cn(CC#Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1)n1cccn1,MFDKCQZCBRIXFU-UHFFFAOYSA-N
rxn:3:56120:1179:78789,Cn1cccc1-c1cn(CC2CC2c2cc(F)cc(C(=O)NC34CCC5CC(CC(C5)C3)C4)c2)nn1,BYXMIJKYKJXABK-UHFFFAOYSA-N
rxn:3:60338:11968:95130,Cc1ccccc1CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)CC1,NTGWOIBARNUNDO-UHFFFAOYSA-N
rxn:3:60338:32621:81509,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)OCO2,WOCFLJGMZIEJST-XJKSGUPXSA-N
rxn:3:60338:11968:95173,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)c1ccc2c(c1)CCO2,BLEDUDFJYGPKPI-AWEZNQCLSA-N
rxn:3:60580:2890:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(F)c2C)nn1,NOXAPYUPFGUNMI-JSOIOWGOSA-N
rxn:3:60338:32622:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,XUGFEFWHKFWLLK-IBGZPJMESA-N
rxn:3:50803:3205:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,HVZGJYCORNGTAH-UHFFFAOYSA-N
rxn:3:60582:38333:71989,C=CC[C@H](C(=O)NC1CCC1C1CCC1)n1cc(-c2cccc(F)c2)nn1,SKTMKKOEHXELEC-AFMYVXGZSA-N
rxn:3:60580:38333:103173,C=CC[C@@H](C(=O)NCC1(C2CC2)CCC1)n1cc(-c2cccc(F)c2)nn1,PLRBRXOQOBMPLU-IBGZPJMESA-N
rxn:3:49156:38333:114617,COCC(C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,WAFRMPNLUHYTCL-UHFFFAOYSA-N
rxn:3:60580:27844:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2ccc3c(F)cccc3n2)nn1,YGKIZXOCZJSGKG-ZJOBEGKPSA-N
rxn:1:47486:1495,Nc1ccc(C(O)C(O)Cn2cc(-c3cccc(Cl)c3Br)nn2)c(Cl)c1Cl,OJYNNGCHXJMROQ-UHFFFAOYSA-N
rxn:1:57548:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(Cl)nc4N)nn3)cc21,NPKYLCBLICJLQT-UHFFFAOYSA-N
rxn:1:43689:17760,O=C1Nc2c(I)cc(-c3cn(CC#Cc4nc(Br)ccc4O)nn3)cc2C1C1CC1,RIVBAWBPLXVIKJ-UHFFFAOYSA-N
rxn:1:60111:2763,Oc1c(Br)cc(Cl)cc1-c1cn(I)nn1,YTELTIKGMPVYIV-UHFFFAOYSA-N
rxn:1:43688:28365,COc1c(Cl)cc(-c2cn(CC#Cc3nc(Cl)ccc3O)nn2)cc1Cl,UOBDEEBXLXTDNW-UHFFFAOYSA-N
rxn:1:60111:31377,CC1(C)OB(C23CC(c4cn(I)nn4)(C2)C3C2CC2)OC1(C)C,LCXQMCHXSBMZDS-UHFFFAOYSA-N
rxn:1:57359:8693,C[Si](C)(CCCI)c1cn(CCCc2cnc(Cl)cc2N)nn1,ATMPITOVKXNJTE-UHFFFAOYSA-N
rxn:1:43688:22998,Oc1ccc(Cl)nc1C#CCn1cc(-c2cc(Br)c3c(c2)CCO3)nn1,OBTDXHZAWUDUFQ-UHFFFAOYSA-N
rxn:1:43689:35365,COc1ccc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc1Cl,LITAKKCXBDCDGR-UHFFFAOYSA-N
rxn:1:62688:2101,CC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCNCC1,FRETVFVVFGRWNR-UHFFFAOYSA-N
rxn:1:59943:2788,Oc1c(Br)cc(Br)cc1-c1cn(-c2ncc(Cl)cn2)nn1,DDNBMWWRCCBYPV-UHFFFAOYSA-N
rxn:1:62688:25936,Cc1noc(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)c1Cl,JGJPMPFXMIPTDE-UHFFFAOYSA-N
rxn:1:49433:20555,Nc1c(-c2cn(C3(CI)CNC3)nn2)cnc(Cl)c1I,NHWPPKIIJFEEPQ-UHFFFAOYSA-N
rxn:1:60111:7028,OCC(Cc1cn(I)nn1)CC(F)(F)F,UMYATJVMEMTOEK-UHFFFAOYSA-N
rxn:1:62688:28764,NCC1C(c2ccccc2-c2cn(-c3cc(I)cc(I)c3I)nn2)C1(F)F,QPZKGYKWMRQABV-UHFFFAOYSA-N
rxn:1:51009:7439,C[Si](C)(CCCCl)c1cn(-c2nc[nH]n2)nn1,CYRGTCANKKRTIN-UHFFFAOYSA-N
rxn:1:61778:18240,Cc1n[nH]nc1Cn1cc(Cn2ncc(C3CC3)c2I)nn1,OZMUHFBDDJMSTL-UHFFFAOYSA-N
rxn:1:62688:2061,NC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,JGJLKDYCYIDSLU-UHFFFAOYSA-N
rxn:1:59598:23648,Cc1ccc(C(Cn2cc(-c3ncc(O)cc3Cl)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)cc1,USAJOUGYTAACFN-UHFFFAOYSA-N
rxn:1:62688:37644,C[C@H](CO)NCc1ccc(F)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,CRUMBXYLMXJZNB-SNVBAGLBSA-N
rxn:1:42187:17760,Cc1nc(Cl)ncc1C#CCn1cc(-c2cc(I)c3c(c2)C(C2CC2)C(=O)N3)nn1,CLWQQFAKOZYYQP-UHFFFAOYSA-N
rxn:1:62070:31313,C[C@@H](c1ccc(Br)cc1F)n1cc(-c2ccc(=O)[nH]n2)nn1,QYAKJHJFUJTBAW-QMMMGPOBSA-N
rxn:1:43688:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4nc(Cl)ccc4O)nn3)cc21,YUFNIOLJEHNXRO-UHFFFAOYSA-N
rxn:1:62688:12258,NCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,KGVVFRPKERMQOG-UHFFFAOYSA-N
rxn:1:62588:3659,CC1(c2cn(C3CCCC3I)nn2)CCNC1,MMEYOKMUFOORRY-UHFFFAOYSA-N
rxn:1:62688:24178,OCCC(CCO)c1cn(-c2cc(I)cc(I)c2I)nn1,UCMUUYJIUYNIGK-UHFFFAOYSA-N
rxn:1:62688:31639,Ic1cc(I)c(I)c(-n2cc([C@H]3C[C@H]4C[C@H]4N3)nn2)c1,KQLWIYLPXULPDI-BDODKLCJSA-N
rxn:1:42127:31313,CC(c1ccc(Br)cc1F)n1cc(-c2ccc(=O)[nH]n2)nn1,QYAKJHJFUJTBAW-UHFFFAOYSA-N
rxn:1:62071:31313,C[C@H](c1ccc(Br)cc1F)n1cc(-c2ccc(=O)[nH]n2)nn1,QYAKJHJFUJTBAW-MRVPVSSYSA-N
rxn:1:43689:12243,COc1cc(Cl)c(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc1Cl,CHVPHQBMBWBLEH-UHFFFAOYSA-N
rxn:1:62688:31312,CC(=O)C(C)(C)NCc1cn(-c2cc(I)cc(I)c2I)nn1,PRMSFFIVXWVIAK-UHFFFAOYSA-N
rxn:1:41711:6293,CCC(C)(NC(=O)c1nn2cc(Br)cnc2c1Cl)c1cn(-c2ccc(I)cc2Br)nn1,CSJGPAQPZFVJKR-UHFFFAOYSA-N
rxn:1:43689:28365,COc1c(Cl)cc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc1Cl,WWSNUSAZQVEEIG-UHFFFAOYSA-N
rxn:1:62688:12170,COC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCNC1,ZLANZOOJUUOGAS-UHFFFAOYSA-N
rxn:1:60111:12247,OCC1(Cc2cn(I)nn2)CCOCC1,KGNWUPMMVIWPGO-UHFFFAOYSA-N
rxn:1:62588:23890,FC(F)[C@H]1CNC[C@@H]1c1cn(C2CCCC2I)nn1,NUAFDAQUGUULNT-PCWJGIJCSA-N
rxn:1:62688:26999,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1ncnc(Cl)c1Cl,AVYDBMRDUXKVBD-UHFFFAOYSA-N
rxn:1:49433:2894,Clc1ncc(Br)cc1-c1cn(C2(CI)CNC2)nn1,JKIVXPMLTQXDGR-UHFFFAOYSA-N
rxn:1:43688:17760,O=C1Nc2c(I)cc(-c3cn(CC#Cc4nc(Cl)ccc4O)nn3)cc2C1C1CC1,CJGMHUQWIJALSU-UHFFFAOYSA-N
rxn:1:41718:13973,CNC1(c2cn(-c3cc(Br)ccc3I)nn2)CCOCC1,IWASMVUTHSOGMG-UHFFFAOYSA-N
rxn:1:62688:2363,Clc1ccnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)n1,KNXCTQOLMMPRFJ-UHFFFAOYSA-N
rxn:1:62688:28328,CNC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC(F)(F)CC1,LAHKPOZVFSXDQB-UHFFFAOYSA-N
rxn:1:62688:3106,NC(CC1CCC1)c1cn(-c2cc(I)cc(I)c2I)nn1,NAUPXJCOUFTTCP-UHFFFAOYSA-N
rxn:1:62688:26396,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1c(Cl)cncc1I,QIFRNXPHCNCZLK-UHFFFAOYSA-N
rxn:1:62588:39295,COC(C)(C)C(N)c1cn(C2CCCC2I)nn1,FVJFCKFFIALOGX-UHFFFAOYSA-N
rxn:1:49432:7829,F[B-](F)(F)c1cn(C2(CI)CCNC2)nn1,HHSGMSSSVZEFFS-UHFFFAOYSA-N
rxn:1:41907:28587,Clc1cc(I)ccc1-n1cc(C2(c3ccccc3Br)CCCC2)nn1,KSPREUAGFOCHAZ-UHFFFAOYSA-N
rxn:1:59847:39262,OCC1(Cc2cn([C@@H]3CCCCC[C@H]3I)nn2)CCC1,RHKQYPKFPJYURY-ZIAGYGMSSA-N
rxn:1:59847:18495,Cc1cn(C2CC2)nc1-c1cn([C@@H]2CCCCC[C@H]2I)nn1,HQZVMASPCZGIDM-UKRRQHHQSA-N
rxn:1:60111:2894,Clc1ncc(Br)cc1-c1cn(I)nn1,FYZKBHWBWWHIIT-UHFFFAOYSA-N
rxn:1:62688:2251,CCC1CCC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,APQFOQBCWBDFFE-UHFFFAOYSA-N
rxn:1:62688:28488,CCOC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,QAIAAIUAACGDEG-UHFFFAOYSA-N
rxn:1:62688:1685,CC(=O)C(C#N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,BWSCKTDVYALVFQ-UHFFFAOYSA-N
rxn:1:41907:4417,O=C(Cc1cn(-c2ccc(I)cc2Cl)nn1)C1CC1,QNEAWIRCFQBWHL-UHFFFAOYSA-N
rxn:1:62688:39319,O=C(Cl)C1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,YTISRSFLQLEHDS-UHFFFAOYSA-N
rxn:1:49432:11646,O=C(Cl)OCc1cn(C2(CI)CCNC2)nn1,SRZKHSOHKGDWPL-UHFFFAOYSA-N
rxn:1:60111:3168,Oc1c(F)cc(Br)cc1-c1cn(I)nn1,MNCXMBFSDMCEMH-UHFFFAOYSA-N
rxn:1:62688:6293,CCC(C)(NC(=O)c1nn2cc(Br)cnc2c1Cl)c1cn(-c2cc(I)cc(I)c2I)nn1,IAHXRIXEODYEFY-UHFFFAOYSA-N
rxn:1:62688:26401,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1c(Cl)ccnc1Cl,DPMABILBNUGJJS-UHFFFAOYSA-N
rxn:1:65438:2228,NC(c1cn(Cc2ccc(I)c(Cl)c2)nn1)C1CCC1,MFWSIEHSYKDOGK-UHFFFAOYSA-N
rxn:1:62688:2359,CC1CCCCC1(O)c1cn(-c2cc(I)cc(I)c2I)nn1,IPYGCFIMXMAMLC-UHFFFAOYSA-N
rxn:1:62688:31857,COC[C@H](N)c1cn(-c2cc(I)cc(I)c2I)nn1,SNNIZHATGHEENS-QMMMGPOBSA-N
rxn:1:57512:17748,O=C1Nc2c(I)cc(-c3cn(CCCc4nc(Br)ccc4O)nn3)cc2C12CC2,TZBUUMUXFFLBQD-UHFFFAOYSA-N
rxn:1:52330:8693,CC1OCCC1Cn1cc([Si](C)(C)CCCI)nn1,YZGVNAZIGPILLL-UHFFFAOYSA-N
rxn:1:60111:2107,NC1(C(=O)c2cn(I)nn2)CCOCC1,GKCZSTUAVIEWLL-UHFFFAOYSA-N
rxn:1:60111:2068,NC1(C(=O)c2cn(I)nn2)CCCC1,IVVBVYYGVLWSNU-UHFFFAOYSA-N
rxn:1:62688:927,CC(C)(C#N)CCc1cn(-c2cc(I)cc(I)c2I)nn1,OYOWARCXKPXIQO-UHFFFAOYSA-N
rxn:1:62688:39282,COCC(N)c1cn(-c2cc(I)cc(I)c2I)nn1,SNNIZHATGHEENS-UHFFFAOYSA-N
rxn:1:57511:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4nc(Cl)ccc4O)nn3)cc21,VGMIYQVKMMPWOV-UHFFFAOYSA-N
rxn:1:62688:3402,OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC12CCCC2,VHBUWSSXQZTIFB-UHFFFAOYSA-N
rxn:1:43688:35345,COc1ccc(-c2cn(CC#Cc3nc(Cl)ccc3O)nn2)cc1Br,YUKHFKDUXGEBTK-UHFFFAOYSA-N
rxn:1:62316:3168,Oc1c(F)cc(Br)cc1-c1cn(-c2ccncc2Br)nn1,VPIUKDTUDYITQG-UHFFFAOYSA-N
rxn:1:62688:23816,Ic1cc(I)c(I)c(-n2cc(C3(n4ccnn4)CCC3)nn2)c1,QGNSKFMJHKQTSY-UHFFFAOYSA-N
rxn:1:65609:8701,CC1(C)CNC1c1cn(-c2c(Br)cc(Br)cc2Br)nn1,DXMNOEYNXNCZGF-UHFFFAOYSA-N
rxn:1:59931:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(Br)c(Cl)c3Cl)nn2)C1,OLOYUMHJYRXEEI-UHFFFAOYSA-N
rxn:1:62688:7599,OCCC[C@@H](Cl)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DAHGZDWFTFMJGV-MRVPVSSYSA-N
rxn:1:62688:2147,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,NIGIIRKJFJIULR-UHFFFAOYSA-N
rxn:5:198750:223456:227113,Cc1cc(F)c(C2CC2)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)cnc12,UKXZFVVGENRTRP-UHFFFAOYSA-N
rxn:5:179197:226133:223456,Cc1c(C#N)cc(C2CC2)cc1-c1ccc(OC2CC2)c(-c2ccc(=O)[nH]n2)c1,GAIQQJWNGBKQMI-UHFFFAOYSA-N
rxn:5:182891:223369:227148,Cc1cc2c(cnn2C)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,GKNJARULYJRCAM-UHFFFAOYSA-N
rxn:5:190719:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCc2nc3ccccc3o2)cc(C#N)cc1C1CC1,VMIJZEIENYDOQG-UHFFFAOYSA-N
rxn:5:180876:223456:226591,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC(C)C)c(F)c1F,XPKXRNQUAJKEHY-UHFFFAOYSA-N
rxn:5:194936:223456:228220,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)C)ncc1F,BFLMJCYMIUUCOD-UHFFFAOYSA-N
rxn:5:180876:223456:227562,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc(OC)c1OC,KZVBTQWDNPCYIM-UHFFFAOYSA-N
rxn:5:196788:228671:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cccc2oncc12,RKFAXNRVCGUPOI-UHFFFAOYSA-N
rxn:5:178711:223456:227989,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C#CC)ccc1F,CYYWBNYUZUXUMV-UHFFFAOYSA-N
rxn:5:182580:223456:226133,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(C2CC2)cc(C#N)c1C,AEUXUENZNHOQQX-UHFFFAOYSA-N
rxn:5:197412:227036:223456,COc1cccc2c(-c3cc(C4CC4)ccc3C#N)cnc(-c3ccc(=O)[nH]n3)c12,JDLXPTZYYFUFPL-UHFFFAOYSA-N
rxn:5:197453:223456:228104,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1c(C#N)cccc1C#N,YEOJKCFESCNBKW-UHFFFAOYSA-N
rxn:5:198636:225625:223456,O=c1ccc(-c2cc3cccc(-c4cc(OC5CCCC5)ccc4F)c3cn2)n[nH]1,WKTMRCYYUINTQZ-UHFFFAOYSA-N
rxn:5:198750:227738:223456,Cc1cnc(C(F)(F)F)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,VEAFAXZZLVLKOF-UHFFFAOYSA-N
rxn:5:198400:227036:223456,N#Cc1ccc(C2CC2)cc1-c1ccc2oc(-c3ccc(=O)[nH]n3)nc2c1,DXXCHVKLWYQKKA-UHFFFAOYSA-N
rxn:5:181852:223233:228757,COc1cnc(C)cc1-c1ccc(-c2ccc(-c3ccn[nH]3)cc2)cc1C(C)(C)C,KZEISKLHWHAMQP-UHFFFAOYSA-N
rxn:5:197414:226320:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3cc(C4(C#N)CC4)ccc3F)c12,KHQZHBFVFRSLTD-UHFFFAOYSA-N
rxn:5:196333:223456:227377,O=c1ccc(-c2ccc(-c3cccc(-c4cncnc4C4CCCC4)c3)cn2)n[nH]1,HXSJHDJFACJGEJ-UHFFFAOYSA-N
rxn:5:199076:227108:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CCC4)ccc3F)c2c1,RXSRWBXKHFTLFU-UHFFFAOYSA-N
rxn:5:194934:227894:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(/C=C/C#N)c1,XPHZRTYRKYQXEE-GQCTYLIASA-N
rxn:5:197566:227840:223456,CCc1cc2ccc(-c3cccc(C)c3C3CC3)cc2nc1-c1ccc(=O)[nH]n1,VFRAUJQRVHOSBG-UHFFFAOYSA-N
rxn:5:182580:226925:223456,Cc1cc(C2CC2)cc(-c2ccc(C)c(-c3ccc(=O)[nH]n3)c2C)c1C,PODFEYBSOGCIII-UHFFFAOYSA-N
rxn:5:197413:226854:226854,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1c(F)ccc(OC)c1[N+](=O)[O-],QQAQOSUNDYMHGN-UHFFFAOYSA-N
rxn:5:195446:223233:227115,CC(=O)c1cnc(-c2cc(C)c(C3CC3)cc2F)c(-c2ccc(-c3ccn[nH]3)cc2)c1,OIDDACFJEMQUTR-UHFFFAOYSA-N
rxn:5:197566:223456:223218,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2c(c1C)NCCO2,VATDHGIIAHXQDL-UHFFFAOYSA-N
rxn:5:176994:223456:225862,Cc1cnn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OCC3CC3)c2)c1,IKDFZQGWEFJRRZ-UHFFFAOYSA-N
rxn:5:194936:223456:223321,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C)c2[nH]ncc12,OCWSLSBFDIZFPN-UHFFFAOYSA-N
rxn:5:182891:223324:228779,COc1ccc(F)cc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,MGGKNBZMHHXLNE-UHFFFAOYSA-N
rxn:5:197566:223456:226411,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(N2CCOCC2)cc1,NIEXXLKCPSPIOE-UHFFFAOYSA-N
rxn:5:188956:227074:223456,CCOc1c(C)cc(C)cc1-c1cnc(-c2ccc(=O)[nH]n2)c(OCC(C)C)c1,UXPMIKCCFRJLFK-UHFFFAOYSA-N
rxn:5:198120:227840:223456,Cc1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1C1CC1,LQKVIDZVLCMTJQ-UHFFFAOYSA-N
rxn:5:198622:227562:226854,COc1ccc(F)c(-c2ccc3c(-c4c(F)ccc(OC)c4[N+](=O)[O-])ccnc3c2)c1OC,AKWGACZVQXWOCL-UHFFFAOYSA-N
rxn:5:199082:223456:227978,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C(C)C)ccc1F,WPSGQWIAHIAYQY-UHFFFAOYSA-N
rxn:5:194936:223456:226913,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(CC)cc(C2CC2)c1,JXRDEVOLBRXINN-UHFFFAOYSA-N
rxn:5:196417:228637:223456,Cc1cc(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)c3)nc2)c(C)cc1F,SDVIFCXDYXWRCB-UHFFFAOYSA-N
rxn:5:188597:223456:227115,CCOc1ccc(-c2ccc(=O)[nH]n2)c([N+](=O)[O-])c1-c1cc(C)c(C2CC2)cc1F,JBAPZXMHKJKXMV-UHFFFAOYSA-N
rxn:5:177286:227972:223456,CC(C)OCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cncc(C2CCC2)c1,QHWGJXNSFCBXID-UHFFFAOYSA-N
rxn:5:195923:223456:228221,O=c1ccc(-c2cc(-c3cc(F)nc(C4CC4)c3)c(-c3ccco3)cn2)n[nH]1,XGNREHPSOGILGZ-UHFFFAOYSA-N
rxn:5:194944:223456:226134,Cc1c(-c2cc(C#N)cc(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,BAERNSAYGCJYQJ-UHFFFAOYSA-N
rxn:5:188957:227108:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CCC2)ccc1F,YZOVMNXZPSJIAV-UHFFFAOYSA-N
rxn:5:198435:225418:223456,CCOc1ccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)ccc2c1,ZLFYFSWHGXMOTF-UHFFFAOYSA-N
rxn:5:198542:227831:223456,CCc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)cc1C,POGSYKJEZNJCNW-UHFFFAOYSA-N
rxn:5:182817:223456:223336,O=c1ccc(-c2cccc3cc(-c4ccc5[nH]ccc5c4F)ccc23)n[nH]1,DIAAYWJHNVEXHV-UHFFFAOYSA-N
rxn:5:197566:223456:228133,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(F)c(CC#N)c1,MQAVSYMECGHDFM-UHFFFAOYSA-N
rxn:5:181957:228078:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(c2)COC3=O)cc1,WAUHAGNGHQCTEB-UHFFFAOYSA-N
rxn:5:192431:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cnc2Oc2ccccc2)cc(C#N)cc1C1CC1,GRLCKLUMIZENMU-UHFFFAOYSA-N
rxn:5:182636:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c1,MJMGSPHJRFWFHC-UHFFFAOYSA-N
rxn:5:198685:227115:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(C)c(C2CC2)cc1F,OKOVHXSTRCNJAL-UHFFFAOYSA-N
rxn:5:198750:227827:223456,Cc1ccc(C2CC2)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,RQTDZSYFJJCWTG-UHFFFAOYSA-N
rxn:5:180876:223456:223112,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(C(C)C)ccc2[nH]ncc12,OURHWOWZRUNWPK-UHFFFAOYSA-N
rxn:5:179175:223456:225872,CO/C=C/c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(N2CCCC2)c1,JXZXWZJVPGXKCB-DHZHZOJOSA-N
rxn:5:198645:223315:223456,Cc1ccc2[nH]ncc2c1-c1cnc2cc(-c3ccc(=O)[nH]n3)ccc2c1,LSKILXZHBFQWNT-UHFFFAOYSA-N
rxn:5:180876:223456:226346,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(OC(C)C)c1F,WWLJJEXYOFFSLA-UHFFFAOYSA-N
rxn:5:182891:223369:227977,COc1cc(C)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)cc1C,QCGXOAXXFFMBES-UHFFFAOYSA-N
rxn:5:194936:223456:226320,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2(C#N)CC2)ccc1F,IAPKSMZPVNBAAH-UHFFFAOYSA-N
rxn:5:179197:223456:226326,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3OC3CC3)c2F)CC1,VUSPVTZCSLVVGV-UHFFFAOYSA-N
rxn:5:183228:223456:227035,CC1(C)CCc2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C#N)cc(C4CC4)c3)c2O1,ZTSMAMWLKLHKOF-UHFFFAOYSA-N
rxn:5:180880:223456:227035,C#Cc1cc(-c2cc(C#N)cc(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,FVDHDRNSTBTBOD-UHFFFAOYSA-N
rxn:5:182635:228007:223456,O=c1ccc(-c2ccc(-c3cc(F)ccc3C3CC3)c3ccoc23)n[nH]1,OUANVIUMULROJR-UHFFFAOYSA-N
rxn:5:178314:223234:227115,Cc1cc(-c2ccc(-c3ccc(-c4ncc[nH]4)cc3)cc2O[Si](C)(C)C(C)(C)C)c(F)cc1C1CC1,NVDLNPIXXRLBTB-UHFFFAOYSA-N
rxn:5:176994:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2OCC2CC2)c1,GQQYAOHOMZYIQV-UHFFFAOYSA-N
rxn:5:194936:223456:228142,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(CCC)c1,AWFPTYFTBORJSH-UHFFFAOYSA-N
rxn:5:195960:223456:227107,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2cnco2)c(F)c(C2CC2)c1,XFSULXAQMFFLHA-UHFFFAOYSA-N
rxn:5:194934:227982:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(OC)c1C,KYHBZRSFWFHECX-UHFFFAOYSA-N
rxn:5:198418:223456:227107,Cc1cc(-c2noc3c(-c4ccc(=O)[nH]n4)cccc23)c(F)c(C2CC2)c1,BYAGNYPJHYPLPO-UHFFFAOYSA-N
rxn:5:177274:223456:227985,CC(C)OCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(C(C)C)c1,TXECOPIJZCKZHL-UHFFFAOYSA-N
rxn:5:198281:229191:226854,COc1ccc(F)c(-c2cc(-c3c(F)ccnc3F)cnc2C)c1[N+](=O)[O-],OOBJAJLXVFWLCK-UHFFFAOYSA-N
rxn:5:196164:223234:227115,Cc1cc(-c2c(C)cc(-c3ccc(-c4ncc[nH]4)cc3)c([N+](=O)[O-])c2C)c(F)cc1C1CC1,ZNUXDMROPYCABP-UHFFFAOYSA-N
rxn:5:194934:223326:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c(C)n[nH]c12,RWJKYGUYLXWTIR-UHFFFAOYSA-N
rxn:5:194934:228020:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)cccc1C1CC1,UCTSLJGNBOEVCC-UHFFFAOYSA-N
rxn:5:194934:227997:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1F,RMWVJCIUYKCHBL-UHFFFAOYSA-N
rxn:5:197410:227036:223456,COc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)ccc3C#N)c12,RRPZFZOBKXFVLZ-UHFFFAOYSA-N
rxn:5:195790:223456:227975,C[Si](C)(C)c1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c1,LHUSGRVALCOLAW-UHFFFAOYSA-N
rxn:5:198636:225934:223456,O=c1ccc(-c2cc3cccc(-c4cnc(C(F)(F)F)c(C5CC5)c4)c3cn2)n[nH]1,KMHJHLKCIDBZHE-UHFFFAOYSA-N
rxn:5:180882:223456:225862,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cc(C)cn2)c1,LPEFMKJTMISEEE-UHFFFAOYSA-N
rxn:5:182891:223369:227151,Cc1cc2cnn(C)c2cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,JNENPYAUZPOKHV-UHFFFAOYSA-N
rxn:5:188957:228018:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(C2CC2)c1,YCWPIFKPGNPJPG-UHFFFAOYSA-N
rxn:5:189538:223233:227115,Cc1cc(-c2cc(C(=O)N(C)C(C)C)ccc2-c2ccc(-c3ccn[nH]3)cc2)c(F)cc1C1CC1,AQIPWVVFTWXGAS-UHFFFAOYSA-N
rxn:5:183061:225508:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc3c(c2)c(C2CC2)nn3C)C1=O,UNULMWVYZKRZCY-UHFFFAOYSA-N
rxn:5:191678:227107:223456,CCOc1cc(-c2cc(C)cc(C3CC3)c2F)cnc1-c1ccc(=O)[nH]n1,JDUUWZPGTSKNJW-UHFFFAOYSA-N
rxn:5:195464:227717:223248,Cc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(C#N)c(-c2ccc(F)cc2OC(F)F)c1,PBYBARNWUUKJMJ-UHFFFAOYSA-N
rxn:5:197761:223456:227031,CC(C)c1ccc(-c2ccc(=O)[nH]n2)c2cnc(-c3ccc(C4CC4)cc3C#N)cc12,BNKITOYRKKVUFB-UHFFFAOYSA-N
rxn:5:182581:225486:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1ccc(F)c(-c2ccccc2)c1,KXEVCHYOPKDFLQ-UHFFFAOYSA-N
rxn:5:181278:227049:223456,CCOc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2CC)cc1C,FFFZIUPJLRIZOR-UHFFFAOYSA-N
rxn:5:178712:223456:227281,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C(C)C)c1,NWPIIKNBZALJOT-UHFFFAOYSA-N
rxn:5:182843:223456:227060,Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3=O)cc1OC(C)C,MXPWRNCSSHTBIS-UHFFFAOYSA-N
rxn:5:176997:223456:227283,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCC2CC2)cc(C2CC2)n1,ZAXFRZJDVVLCJM-UHFFFAOYSA-N
rxn:2:68063:147036,CCn1c(NC2CCOc3c(-c4cc(C)ccc4OC)cc(C)cc32)n[nH]c1=O,GOXMLMSOWRHPKX-UHFFFAOYSA-N
rxn:2:139863:172608,Cc1ccc(-c2cccc3c2C(Nc2[nH]nc(C(C)C(C)C)c2C)CC3)c(C)c1,BQZILEKHHAFMEQ-UHFFFAOYSA-N
rxn:2:138879:145270,Cc1nc2c(NC(C)c3cnc4cc([Si](C)(C)C)oc4c3)n[nH]c(=O)n2n1,VJRXJYFOXLMFAE-UHFFFAOYSA-N
rxn:2:97817:156284,CCC(C)c1[nH]nc(NC2CCCc3ccc(-c4ccnn4C)cc32)c1C,GYCMJPNCANQNCZ-UHFFFAOYSA-N
rxn:2:138879:82627,COCC#Cc1cccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c1,XBMDIVBMHKSSRZ-UHFFFAOYSA-N
rxn:2:147486:145535,COc1cc(-c2ccc3c(ccn3C)c2)cnc1C(C)Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,LPFJEGUPNSTEHG-UHFFFAOYSA-N
rxn:2:101937:156284,CCc1c(CC2CC2)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,MRVYGWJVAVQUPU-UHFFFAOYSA-N
rxn:2:77903:78211,CCc1c(CC2CCCC2)n[nH]c1NC1CCc2ccc(C)c(OC)c21,YXWQFLIIKUKIAL-UHFFFAOYSA-N
rxn:2:138879:114558,CCCOc1cc(C)ccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,WBUGJZYYZZGBBZ-UHFFFAOYSA-N
rxn:2:147486:149247,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc(-c2cccc3c2OCO3)ccn1,DGJNHOSHAZELFM-UHFFFAOYSA-N
rxn:2:134870:142228,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCCc2ccc(OC)c(C)c21,ITDDUHHETRJXCU-UHFFFAOYSA-N
rxn:2:147486:146521,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc3c(c2)c(C)nn3C)cn1,ZPAUQBFOJNUPMR-UHFFFAOYSA-N
rxn:2:148549:111389,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(c1cnn[nH]1)C1CC1,GMBYBSYTJWHJGO-UHFFFAOYSA-N
rxn:2:147486:152221,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cncc(-c2ccc3c(c2)CCCN3C)c1,XQOUJCZXEYDSMH-UHFFFAOYSA-N
rxn:2:109375:172253,O=Nc1[nH]c(=O)[nH]c(=O)c1NC1CCC(c2ccc(-c3ccc4[nH]ccc4c3)cc2)CC1,XSAFCYYGHVQRMA-UHFFFAOYSA-N
rxn:2:138879:92168,Cc1nc2c(NC(C)c3ccc4c(c3)OC(C)(C)CC4)n[nH]c(=O)n2n1,PGNLSYWTFWIABM-UHFFFAOYSA-N
rxn:2:138879:166991,Cc1nc2c(NC(c3cccc(OCc4ccccc4)c3)C3CC3)n[nH]c(=O)n2n1,MOUOYWHRCWXAMA-UHFFFAOYSA-N
rxn:2:76489:172095,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1ccc(-c2ccc3c(cnn3C)c2C)cc1,CXJHPTPNFNCSKL-UHFFFAOYSA-N
rxn:2:100318:169258,Cc1ccc(C(C)Nc2cn[nH]c(=O)n2)cc1-c1cccc2c1CCC2,SMDQNFSKYQSXGC-UHFFFAOYSA-N
rxn:2:142172:156284,CCc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,XTHWXYOBSFPAHI-UHFFFAOYSA-N
rxn:2:92233:150438,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,BFKCMCWBJKHDHV-UHFFFAOYSA-N
rxn:2:76489:171912,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2cc3c(OC)cccc3[nH]2)c1,AFORAWKROGMAOY-UHFFFAOYSA-N
rxn:2:109375:173066,O=Nc1[nH]c(=O)[nH]c(=O)c1NC1CCC(c2ccc(-c3cccc4cn[nH]c34)cc2)CC1,YGBWVWIIPREZPY-UHFFFAOYSA-N
rxn:2:80887:81380,Cc1cc(N(C)CCC(C)(C)C)ncc1NC(c1cn[nH]c1)C(C)(C)C,STHBUYVGRYHDNQ-UHFFFAOYSA-N
rxn:2:138879:86544,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccccc1CC,PEPWSJMUMPSKGC-UHFFFAOYSA-N
rxn:2:68960:169958,CCn1ccc2cccc(-c3cccc(OC)c3C(C)Nc3n[nH]c(=O)n3C)c21,PFZZKEYPJZBILK-UHFFFAOYSA-N
rxn:2:134870:140797,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCCc2cccc(OC)c21,GBYCSCAWTXIPJO-UHFFFAOYSA-N
rxn:2:141733:156284,Cc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,KMPJBPDSGRILAK-UHFFFAOYSA-N
rxn:2:92233:165552,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3ccc4nccn4n3)cc21,LOOQIFPJTUBCPU-UHFFFAOYSA-N
rxn:2:134870:172608,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCc2cccc(-c3ccc(C)cc3C)c21,PHEMZCAZIISDLB-UHFFFAOYSA-N
rxn:2:141108:120588,Cc1c(NC2CCC(C)(C)c3occc32)cccc1C(F)(F)c1nnn[nH]1,JNHSUBXNACIXTK-UHFFFAOYSA-N
rxn:2:138879:172156,Cc1nc2c(NC(C)c3cccc(-c4ccc(C5CC5)nc4)c3C)n[nH]c(=O)n2n1,FTFZEPOOMCRJFQ-UHFFFAOYSA-N
rxn:2:153842:89275,Cc1cc(=O)[nH]nc1-c1ccc(NC2C[C@]3(C(C)C)CC3C2C)cc1,GEIPINFLDJKPLX-WZPDZCMGSA-N
rxn:5:198237:223456:227028,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(C2(C#N)CC2)c1,RUGVZGQTRKRYOW-UHFFFAOYSA-N
rxn:5:182653:226907:223456,O=c1ccc(-c2cccc3c(-c4cccc5c4CCC54CC4)coc23)n[nH]1,RNCKGSVHISTCND-UHFFFAOYSA-N
rxn:5:181281:223456:226923,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1C,HPRKWDCGHULXOO-UHFFFAOYSA-N
rxn:5:195451:228777:226130,COc1ccc(-c2nccc(C(C)=O)c2-c2ccc(CN3CCCC3)cc2)c(F)c1,WNXSZEACYGHHMX-UHFFFAOYSA-N
rxn:5:182824:223216:223456,O=C1CCc2cc(-c3ccc4c(-c5ccc(=O)[nH]n5)cccc4c3)ccc2N1,LGVPPBORCWTSCP-UHFFFAOYSA-N
rxn:5:178712:223456:226777,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(F)c(OC(F)F)c1,YKLIGPHEADQSAO-UHFFFAOYSA-N
rxn:5:191915:223456:226922,Cc1cc(C2CC2)cc(C)c1-c1cc(-c2ccc(=O)[nH]n2)ccc1C(C)C#N,URSQPZCZNXTAKI-UHFFFAOYSA-N
rxn:5:192084:223456:226351,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)cc(OC(C)C)c1F,ZQZZFQQBKHRNNR-UHFFFAOYSA-N
rxn:5:198666:223456:227978,CC(C)c1ccc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,ADSFMYUXKBMALZ-UHFFFAOYSA-N
rxn:5:182891:223324:227148,Cc1cc2c(cnn2C)cc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,DKRTXEVWSXOZFL-UHFFFAOYSA-N
rxn:5:198230:226925:223456,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)cc(C)c1C,LCAIYGJEINTNJR-UHFFFAOYSA-N
rxn:5:194934:228267:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(C)c1OC,YYQQNRZRUXAFNP-UHFFFAOYSA-N
rxn:5:182638:226320:223456,N#CC1(c2ccc(F)c(-c3cc(-c4ccc(=O)[nH]n4)cc4ccoc34)c2)CC1,PFWXXVXREFEDPM-UHFFFAOYSA-N
rxn:5:182824:228161:223456,CCOc1ccc(-c2ccc3c(-c4ccc(=O)[nH]n4)cccc3c2)c(F)c1,LBIJQSOLXPWNTC-UHFFFAOYSA-N
rxn:5:195795:228207:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cc(C4CC4)cnc3F)cn2)n[nH]1,ZHJNVSPDCXPHGJ-UHFFFAOYSA-N
rxn:5:179408:223233:227115,COC(=O)c1cc(-c2ccc(-c3ccn[nH]3)cc2)cc(-c2cc(C)c(C3CC3)cc2F)c1C,HMERGOLNHHTNBY-UHFFFAOYSA-N
rxn:5:199055:223456:225661,Cc1cc(N2CCOCC2)ccc1-c1cc(C)c2ccc(-c3ccc(=O)[nH]n3)cc2n1,PEJLFEIVZUKQKB-UHFFFAOYSA-N
rxn:5:177286:227964:223456,CC(C)OCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cncc(C2(C)CC2)c1,SYYNEFQPAFMYIE-UHFFFAOYSA-N
rxn:5:194934:227582:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(F)c(F)c1OCC,CMDYXUHDIOZQJK-UHFFFAOYSA-N
rxn:5:198225:226924:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c(C)c2)c(C)c(C2CC2)c1,MTPKMINFRHISOY-UHFFFAOYSA-N
rxn:5:180880:223456:227106,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3CC3)c(C)cc2F)c1,XNKZPTWCJXMOTP-UHFFFAOYSA-N
rxn:5:194934:227107:226044,C#Cc1nc(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)ccc1-c1cc(C)cc(C2CC2)c1F,IFVKCNHSOHHLOB-UHFFFAOYSA-N
rxn:5:178711:223456:227997,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1F,JOLMZBZVOFWZKW-UHFFFAOYSA-N
rxn:5:198281:225944:226854,COc1ccc(F)c(-c2cc(-c3c(F)cc(F)c(OC(C)C)c3F)cnc2C)c1[N+](=O)[O-],UBYNSEGGJYOZEL-UHFFFAOYSA-N
rxn:5:199091:228653:226854,COc1ccc(F)c(-c2ccnc3cc(-c4cnn5c4CCCC5)c(C)cc23)c1[N+](=O)[O-],LNKUZODYXPUNIT-UHFFFAOYSA-N
rxn:5:198666:223456:227373,O=c1ccc(-c2cc3cccc(-c4cccc(-n5cccn5)c4)c3cn2)n[nH]1,HLCFFMPRAQIPNX-UHFFFAOYSA-N
rxn:5:180876:223456:228178,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(COC)ccc1F,SEQWIVJFSWSBOW-UHFFFAOYSA-N
rxn:5:197453:223456:223324,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cc(C)c2cn[nH]c2c1,XKFFARCOCGISAA-UHFFFAOYSA-N
rxn:5:182641:226320:223456,N#CC1(c2ccc(F)c(-c3coc4cc(-c5ccc(=O)[nH]n5)ccc34)c2)CC1,FVXLGBYUNBFXAM-UHFFFAOYSA-N
rxn:5:188409:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#CCON)cc(C#N)cc1C1CC1,PUFPIBOROKSSPY-UHFFFAOYSA-N
rxn:5:179554:223456:226132,CCc1c(OC)cc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2(C#N)CC2)cc1C,UWHXWSNAVKEZIA-UHFFFAOYSA-N
rxn:5:195923:223456:229097,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccco2)cnc1F,SBRJSWOBGVEHDO-UHFFFAOYSA-N
rxn:5:194934:227117:223423,C#Cc1nc(-c2cccc(C=NO)c2)ccc1-c1cc(C2CC2)cc(C)c1F,AYLNJZVVFSQLSC-UHFFFAOYSA-N
rxn:5:181582:223456:225851,CCc1cc(-c2ccc(=O)[nH]n2)cc(C)c1-c1cc(F)cc(-n2ccnc2C)c1,ACJFJJWAVODQTB-UHFFFAOYSA-N
rxn:5:198444:225655:227034,CC1CCN(c2cncc(-c3coc4nccc(-c5c(C#N)cccc5C5CC5)c34)c2)CC1,GHLYNQMCWXVNAO-UHFFFAOYSA-N
rxn:5:196332:223456:227106,Cc1cc(F)c(-c2ccccc2-c2ccc(-c3ccc(=O)[nH]n3)nc2)cc1C1CC1,LZHKMTQSFIVABQ-UHFFFAOYSA-N
rxn:5:194934:226134:223426,C#Cc1nc(-c2cccc(/C=N/O)c2)ccc1-c1cc(C#N)cc(C2CC2)c1C,PMTMQCDOHXVSDT-JFLMPSFJSA-N
rxn:5:194936:223456:227532,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OCC)c(F)c1F,CGOJIMKSHJSNKN-UHFFFAOYSA-N
rxn:5:182653:227034:223456,N#Cc1cccc(C2CC2)c1-c1coc2c(-c3ccc(=O)[nH]n3)cccc12,JNDDQRIZKZYUKC-UHFFFAOYSA-N
rxn:5:194936:223456:228830,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(C)c1F,KVIYUFHRCJVMHV-UHFFFAOYSA-N
rxn:5:180881:223456:226925,C#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C2CC2)cc(C)c1C,XLGHJBPIUIZZTP-UHFFFAOYSA-N
rxn:5:181416:223456:227035,COc1c(C)cc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,FVALOPHNOAJGOS-UHFFFAOYSA-N
rxn:5:180876:223248:227988,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cccc(C2CC2)c1F,UNBZWUJBLCJAIX-UHFFFAOYSA-N
rxn:5:182891:223324:227151,Cc1cc2cnn(C)c2cc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,BJUYKNOZSBKVKK-UHFFFAOYSA-N
rxn:5:179173:223456:226925,CO/C=C/c1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C2CC2)cc(C)c1C,GAMTYYVEJJVMRM-VAWYXSNFSA-N
rxn:3:50803:3846:111056,C[C@]1(CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)C[C@H]1c1ccccc1,UOCKIMQKJINVRR-LIMIOWLHSA-N
rxn:3:60338:32083:70803,C=C1CC(c2cn(-c3cc(C(=O)NCc4c(C)cc(OCC)cc4C)ccc3C(F)(F)F)nn2)C1,BCSQYVUSTYCGJI-UHFFFAOYSA-N
rxn:3:50803:3205:125928,CC[C@H](CNC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1ccccc1,SCSBFCUYWXNSLG-GOSISDBHSA-N
rxn:3:50803:3205:78805,CC1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)Cc2ccccc2C1,PXYBCBFJCXPQPD-UHFFFAOYSA-N
rxn:3:49156:38590:129658,COCC(C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,XMPOTJRZJJEDOC-UHFFFAOYSA-N
rxn:3:50803:39714:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1,UEQNEOSDSQPZPO-UHFFFAOYSA-N
rxn:3:50803:32621:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)CC1,MPTJSRXEYHKYOI-LJQANCHMSA-N
rxn:3:59820:39087:69711,O=C(N[C@@H](CC1CC1)c1ccoc1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,HGTGRJGQYJBANP-IBGZPJMESA-N
rxn:3:59820:39087:72357,CC(C)CC[C@@H](NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)c1ccoc1,OONBTKBAEAQDIK-HXUWFJFHSA-N
rxn:3:60580:2934:74826,C=CC[C@@H](C(=O)NCC(CC)C1CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,LGEYQCFTXAKSAP-TYJDENFWSA-N
rxn:3:50803:32621:134407,COc1ccc([C@@H](C)CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)cc1,NVNNOZNNWKFBBD-QFBILLFUSA-N
rxn:3:60580:38333:76100,C=CC[C@@H](C(=O)N[C@H](C)c1ccc(CC)cc1)n1cc(-c2cccc(F)c2)nn1,FJQPMTKKRPTMIP-ZHRRBRCNSA-N
rxn:3:60338:12191:73758,COc1ccc(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)c(C)c1,YRRGOUIXZWIBHA-AZUAARDMSA-N
rxn:3:50803:39714:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)CC1,BTTXISCHSGGSFI-UHFFFAOYSA-N
rxn:3:59820:2092:88237,CC(c1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1)C1CC1,UIDMIILXEGBYTR-UHFFFAOYSA-N
rxn:3:50803:11968:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)CC1,SRNIUXBGNZNQEZ-UHFFFAOYSA-N
rxn:3:60338:12099:112813,CCCc1cn(-c2cc(C(=O)NCC(C)c3ccc(C)cc3)ccc2C(F)(F)F)nn1,QCNPBHKTOKAFQL-UHFFFAOYSA-N
rxn:3:60580:38333:125363,C=CC[C@@H](C(=O)NC1CCC12CCCC2)n1cc(-c2cccc(F)c2)nn1,QIFDFGPNIVLFMD-OYKVQYDMSA-N
rxn:3:60582:4287:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,IJYNARYFFRAAJJ-VMHBGOFLSA-N
rxn:3:50803:3205:95173,C[C@H](NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCO2,RTHUEEPVAHFKHT-HNNXBMFYSA-N
rxn:3:50803:3205:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,WDYTXCKWXXVOIM-UHFFFAOYSA-N
rxn:3:42685:38951:113646,CCONC(=O)c1ccc(C#CCn2cc(-c3cccc(C)c3C)nn2)nc1,USNGBPKZAKYDRO-UHFFFAOYSA-N
rxn:3:59818:2648:88237,CC(C)(c1cn(-c2ccc(F)c(C(=O)NOC3CC3)c2)nn1)C1CCCC1,XECZAZBKEXWZOZ-UHFFFAOYSA-N
rxn:3:60338:2123:113006,O=C(NC1CCCC12CCCCC2)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,YEHWPIYZPNIHPA-UHFFFAOYSA-N
rxn:3:60582:38256:114617,C=CC[C@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2)nn1,VQXMHHAQEOWOCX-LJQANCHMSA-N
rxn:3:60338:32622:113006,O=C(NC1CCCC12CCCCC2)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,YEHWPIYZPNIHPA-PBVYKCSPSA-N
rxn:3:60582:9305:71573,C=CC[C@H](C(=O)NC1CC1(C)C(C)C)n1cc(-c2cc(F)ccc2F)nn1,YBXVPIBPKVJPEI-PGYGNJIDSA-N
rxn:3:59820:12191:72940,CC(C)C[C@@H](NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1)c1ccco1,WARZUVCZFXBFIJ-XUVXKRRUSA-N
rxn:3:56855:17877:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nccn3CCC(C)C)nn2)c(C(F)(F)F)c1,VPLYWPSRIQRROQ-UHFFFAOYSA-N
rxn:3:50803:3205:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)CC1,OPMCJIFJUVTPMX-UHFFFAOYSA-N
rxn:3:60580:28655:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,HOUFWINDQUAHPB-SFHVURJKSA-N
rxn:3:50803:3205:84864,CC(NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)C1(c2ccccc2)CC1,PZRGACLFKPKFIQ-UHFFFAOYSA-N
rxn:3:60582:28655:138372,C=CC[C@H](C(=O)N[C@@H](COC)C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,RKLWRKAWONQBMT-ZWKOTPCHSA-N
rxn:3:43073:12229:113646,CCONC(=O)c1ncc(C#CCn2cc(C34CC(C3)C4)nn2)cc1C,AFCMTTSNHYTIDG-UHFFFAOYSA-N
rxn:3:60338:32416:115403,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccc2c(c1)OCO2,VSXXLAFAJHNJQI-UHFFFAOYSA-N
rxn:3:60338:927:110076,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NCC3(c4ccccc4)CC3)ccc2C(F)(F)F)nn1,KDOXAGBSTSIOMS-UHFFFAOYSA-N
rxn:3:50803:32622:113224,CC(NC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1)C1Cc2ccccc2C1,IECQZJOANWPKQL-FZCLLLDFSA-N
rxn:3:50803:32621:113224,CC(NC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1)C1Cc2ccccc2C1,IECQZJOANWPKQL-OTOKDRCRSA-N
rxn:3:50803:11968:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(CC5CC5)nn4)cc3)CC2)c1C,PZZHYXYWDZJUNN-UHFFFAOYSA-N
rxn:3:60582:38256:124975,C=CC[C@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2)nn1,WNPHLVAQXCSGFN-RNODOKPDSA-N
rxn:3:60582:1255:118286,C=CC[C@H](C(=O)NC1C2(CCC2)C12CCC2)n1cc(-c2c(F)c(F)cc(F)c2F)nn1,RVGYXHBSZGZWSA-OAHLLOKOSA-N
rxn:3:59820:2092:105212,CC(c1cn(-c2cc(C(=O)NC(C)(C)C(C)(C)C)cc(C(F)(F)F)c2)nn1)C1CC1,VQCHGKGHUQDUKH-UHFFFAOYSA-N
rxn:3:50803:3205:139449,C[C@@H](NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCO2,RTHUEEPVAHFKHT-OAHLLOKOSA-N
rxn:3:60338:11684:128438,CCCCc1cn(-c2cc(C(=O)N[C@H](C)c3ccc4occc4c3)ccc2C(F)(F)F)nn1,GIGNGFOYPOVLGF-OAHLLOKOSA-N
rxn:2:109375:163474,Cc1c(-c2ccc3c(c2)CCC(Nc2c(N=O)[nH]c(=O)[nH]c2=O)C3)ccc2c1cnn2C,ZNVJTVIYWCCVIB-UHFFFAOYSA-N
rxn:2:168681:149951,Cc1ccc2c(-c3cc(NC4CCc5ccc(-c6ccc(=O)[nH]n6)cc54)[nH]n3)cn(C)c2c1,HGGZMYRDHQYFAU-UHFFFAOYSA-N
rxn:2:138879:67691,Cc1nc2c(NC(C)c3cccc(-c4ccc[nH]4)c3)n[nH]c(=O)n2n1,JCOOSROJKXCUGE-UHFFFAOYSA-N
rxn:2:138879:82314,Cc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)(C)C)nc1,NFWUDHNFNICHNA-UHFFFAOYSA-N
rxn:2:153842:162722,Cc1ccc(C)c(-n2ncc3c2CCCC3Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c1,NYIFCSXFDDDKAH-UHFFFAOYSA-N
rxn:2:76489:148984,COc1cccc2[nH]c(-c3cc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)nn4C)ccn3)cc12,XLJUXLACFPBNRB-UHFFFAOYSA-N
rxn:2:76489:171770,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2cccc3[nH]ccc23)c1,ISQHOMBYLCDLHH-UHFFFAOYSA-N
rxn:2:147486:145339,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc2cc(-c3cncnc3)ccc2oc1=O,GLLVCXHEDJOXEL-UHFFFAOYSA-N
rxn:2:151277:132189,CC(Nc1cc(=O)[nH]n1C(C)c1ccc(C2CC2)cc1)c1ccc(-c2ccn(C)n2)cc1,UYXJACMQWHCTBB-UHFFFAOYSA-N
rxn:2:142172:162062,CCc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3cnn(C)c3)cc21,FFIWOKZVGGBRLI-UHFFFAOYSA-N
rxn:2:147486:156484,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2ccc3c(c2)[nH]c(=O)n3C)cn1,VREPLVDLEONHJZ-UHFFFAOYSA-N
rxn:2:115820:77964,Cc1cc(C(F)(F)c2nnn[nH]2)ncc1NC1CCc2c(C)ccc(C)c21,HFNVORUKTOIPTC-UHFFFAOYSA-N
rxn:2:153842:135240,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCN(c3ccccc3C(C)C)C2)cc1,PGZUUWIGYZNBRG-UHFFFAOYSA-N
rxn:2:139697:142427,COc1cccc2c(NC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)c(C)c3)cnnc12,ISSSVKGHTVGCRC-UHFFFAOYSA-N
rxn:2:134870:69988,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCc2ccc(OC)c(OC)c21,DCQQWQXRNGOVAT-UHFFFAOYSA-N
rxn:2:138879:154668,COc1cccc2c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)cn(CC(C)C)c12,NCWQPMHUIKAYCX-UHFFFAOYSA-N
rxn:2:157493:102541,CCCC(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)c1ccccc1C,SWIPWYLIXCGQTB-UHFFFAOYSA-N
rxn:2:157493:107140,Cc1ccoc1C(CC(C)C)Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,JWIFFSCSEZKSEB-UHFFFAOYSA-N
rxn:2:138879:144820,Cc1nc2c(NC(C)c3cccc(-c4cnn(C5CCOCC5)c4)c3C)n[nH]c(=O)n2n1,LCRATLHEYGJLEM-UHFFFAOYSA-N
rxn:2:114445:81380,Cc1cc(N(C)CCC2CCCC2)ncc1NC(c1cn[nH]c1)C(C)(C)C,JMEPJXDAJYJHNY-UHFFFAOYSA-N
rxn:2:142172:165552,CCc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3ccc4nccn4n3)cc21,MYAFRJJLYHIYFE-UHFFFAOYSA-N
rxn:2:91526:171993,CCCCn1nnnc1NC(CC)c1cccc(-c2cccc(C)c2OC)c1,QPUCSJMFNDJOON-UHFFFAOYSA-N
rxn:2:73951:172020,CC(Nc1cn[nH]c(=O)c1)c1cccc(-c2ccc(-c3cccnc3)cc2)c1,ONABXCZZWXBMQE-UHFFFAOYSA-N
rxn:2:138879:168760,Cc1nc2c(NC(C)c3c(C)nc4ccccc4c3C)n[nH]c(=O)n2n1,AIJBBTYZHAAGPV-UHFFFAOYSA-N
rxn:2:147486:162822,CCCCn1cc(-c2ccc3c(c2)C(Nc2cc(-c4ccc(=O)[nH]n4)ccc2C)CCC3)cn1,OICSKRPAHHEXQS-UHFFFAOYSA-N
rxn:2:146530:142286,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1ccn2ncnc2c1,VHLRSUJNDWVOCM-UHFFFAOYSA-N
rxn:2:138879:161166,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OCc1ccccc1,YROURGARVIYRQK-UHFFFAOYSA-N
rxn:2:138879:164477,Cc1nc2c(NC(C)c3ccc(-c4cccc5c4OCC5)cc3C)n[nH]c(=O)n2n1,VLTMNGBWQNYISJ-UHFFFAOYSA-N
rxn:2:138879:170961,Cc1ccc2ncc(-c3cccc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c3)cc2c1,VISFVWATLWTHQB-UHFFFAOYSA-N
rxn:2:138879:154738,CCn1ncc(C)c1-c1ccc2[nH]c3c(c2c1)CCCC3Nc1n[nH]c(=O)n2nc(C)nc12,CFWKXQLBPUOTCU-UHFFFAOYSA-N
rxn:2:153842:108213,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccc(C3CC3)cc2)cc1,CSIYQLWLGDWSMZ-UHFFFAOYSA-N
rxn:2:91526:172012,CCCCn1nnnc1NC(CC)c1ccc(-c2ccc(C)c(OC)c2)cc1,NDWSYULXVLDPLA-UHFFFAOYSA-N
rxn:2:91526:150016,CCCCn1nnnc1NC(CC)c1ccc(-c2cccc3c2OCC3)cc1,QKTMJESUCXSEMK-UHFFFAOYSA-N
rxn:2:68063:172413,CCn1c(NC(C)c2cc(C)ccc2-c2ccccc2C(C)(C)C)n[nH]c1=O,NBZHISPPASYRPU-UHFFFAOYSA-N
rxn:2:138879:156612,COc1cncc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)c1,KGCLDYFEEZSVSY-UHFFFAOYSA-N
rxn:2:138879:148224,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(N(C)Cc2ccccc2)nc1C,HHSFNJHTQYIWHS-UHFFFAOYSA-N
rxn:2:138879:169717,Cc1nc2c(NC(C)c3cccc(-c4cc(C)c5ncccc5c4)c3C)n[nH]c(=O)n2n1,YWHYCHGAFHXKAG-UHFFFAOYSA-N
rxn:2:73951:145944,COc1ccc(-c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2OC)cc1OC,VWCJXZDMKJIBAG-UHFFFAOYSA-N
rxn:2:139863:150438,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,IIWZHVFDRAJVMH-UHFFFAOYSA-N
rxn:2:157493:138102,Cc1cccc2c1OC(C)(C)CC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,WRESMRLRLHKBTE-UHFFFAOYSA-N
rxn:2:167890:131807,CC(C)c1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cn[nH]c3)c2)cc1,GBDWITDOHGQIRL-UHFFFAOYSA-N
rxn:2:153842:103720,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCCc3c2cnn3C(C)C)cc1,JWXYTLSQFXZCNH-UHFFFAOYSA-N
rxn:2:70047:162062,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn(C)c3)cc21,QOZHXHOAHLJQSF-UHFFFAOYSA-N
rxn:2:153842:114976,COc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)C(C)O2,VDWPVGANXRKCNO-UHFFFAOYSA-N
rxn:2:153842:167082,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3c(c2)CCC3)c2cc[nH]n2)cc1,AZFXIWJICUDOGX-UHFFFAOYSA-N
rxn:2:93644:139971,Cc1ccc(C(C)(C)C)cc1C(C)Nc1cn[nH]n1,HMXQPHWRIWREDW-UHFFFAOYSA-N
rxn:2:138879:161702,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc2oncc12,WXUUKWNWFXBUJL-UHFFFAOYSA-N
rxn:2:146530:69788,COCOc1cccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)c1,VHFZNUMYCRFELC-UHFFFAOYSA-N
rxn:2:153842:159511,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cccc(-c2ccc3[nH]c(=O)[nH]c3c2)c1,GRZBUYALEGVKSF-UHFFFAOYSA-N
rxn:2:115282:92440,Cc1ccc(C(C)(C)C)cc1CCCC(Nc1cnnnn1)C(C)C,ADYJKNNUHPQHOP-UHFFFAOYSA-N
rxn:2:138879:171509,Cc1nc2c(NC(C)c3ccc(OCc4ccccc4)c4ncccc34)n[nH]c(=O)n2n1,TUPLTEYULNTDSN-UHFFFAOYSA-N
rxn:2:153842:134163,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCCC23CCCCC3)cc1,ONNLPEIQKGQBBO-UHFFFAOYSA-N
rxn:2:68063:171865,CCn1c(NC2CCc3cc(-c4ccccc4OC(C)C)ccc3C2)n[nH]c1=O,KPUNDGNCBMHEPH-UHFFFAOYSA-N
rxn:2:138879:157642,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cncc2[nH]ncc12,LKMYMWKVRRTCHD-UHFFFAOYSA-N
rxn:2:157668:95801,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cc[nH]c3)c(C)c2)cc1C,HSZUPWFSEDORKH-UHFFFAOYSA-N
rxn:2:153842:96295,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCC23CCCCCCC3)cc1,BMSIMDBIQOLTNU-UHFFFAOYSA-N
rxn:2:138879:172054,Cc1nc2c(NC(C)c3ccc(-c4ccc(OC5CCOCC5)cc4)cc3)n[nH]c(=O)n2n1,XDYHFXHLKPCMLT-UHFFFAOYSA-N
rxn:2:73951:170109,Cc1cc(C)c(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)c(C)c1,PCNZSSMXJKYODN-UHFFFAOYSA-N
rxn:2:70047:127153,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(C(C)C)cc21,JOPZJAZSJTWXJL-UHFFFAOYSA-N
rxn:2:138879:149777,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc2cccc(OC)c2oc1=O,UHCWZDNAENSILY-UHFFFAOYSA-N
rxn:2:147486:142814,COc1ccc(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c(C)o2)c(OC)c1OC,HQXXEDLZQIATRD-UHFFFAOYSA-N
rxn:2:138879:171474,Cc1nc2c(NC(C)c3ccc(-c4cnn(CCC(C)C)c4)c(C)c3)n[nH]c(=O)n2n1,YNXTWVIEPFSMIK-UHFFFAOYSA-N
rxn:2:120516:168032,Cn1c(NC2CCc3cc(-c4cccc5c4OCC5)ccc3C2)c(N=O)c(=O)[nH]c1=O,AGVZUKYAURLLPH-UHFFFAOYSA-N
rxn:2:153842:137899,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc2cnccc2c1,UULDRSPOKREJHC-UHFFFAOYSA-N
rxn:2:139863:66477,CCc1cccc2c1C(Nc1[nH]nc(C(C)C(C)C)c1C)CCC2,MCBLDWLTLOOCDG-UHFFFAOYSA-N
rxn:2:120516:151289,Cn1c(NC2CCc3cc(-c4ccc5c(c4)OCO5)ccc3C2)c(N=O)c(=O)[nH]c1=O,YDAHIZYSFWAAOE-UHFFFAOYSA-N
rxn:2:147486:172951,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc2cc(-c3ccc4cnn(C)c4c3)ccc2o1,UPNXIJQIOOKZEQ-UHFFFAOYSA-N
rxn:2:138879:169247,Cc1nc2c(NC(C)c3c(C)cc(-c4ccnc(OC(C)(C)C)c4)cc3C)n[nH]c(=O)n2n1,BNTJYFAZNYOZTR-UHFFFAOYSA-N
rxn:2:147473:100079,CCc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ncc(OC)cc2C)cc1,WCIXJOLIJIVDLX-UHFFFAOYSA-N
rxn:2:147486:159446,COc1ccc(-c2ccc3c(c2)C(Nc2cc(-c4ccc(=O)[nH]n4)ccc2C)CO3)cc1C,HNWTWFMJLODXAO-UHFFFAOYSA-N
rxn:2:138879:124713,Cc1nc2c(NC(C)c3cccc(C(C)C)c3)n[nH]c(=O)n2n1,YREAKXGOXHUPPQ-UHFFFAOYSA-N
rxn:2:138879:158301,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2cnn(C)c2cc1C,XKADGDXOXMNEDE-UHFFFAOYSA-N
rxn:2:138879:70591,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1c(C)cc(OCC(C)C)cc1C,NVCWEPKYTHKYNP-UHFFFAOYSA-N
rxn:2:138879:147172,CCOc1cc(C)c(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)cn1,SXGMMAVWVHYNNV-UHFFFAOYSA-N
rxn:2:139697:149100,COc1cccc2c(NC(C)c3ccc(OC)c4[nH]c(=O)ccc34)cnnc12,SHDKIOQSXNPNGM-UHFFFAOYSA-N
rxn:2:147486:152517,CCCc1cccc2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc12,WDGKLKVOMNFIPK-UHFFFAOYSA-N
rxn:2:76489:172608,Cc1ccc(-c2cccc3c2C(Nc2cc(-c4ccc(=O)[nH]n4)nn2C)CC3)c(C)c1,HHERBKDGVAUZMB-UHFFFAOYSA-N
rxn:4:215473:224735,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(C(F)(F)F)c(OCC(C)C)c1,JSGBISCKYFDZKU-UHFFFAOYSA-N
rxn:4:204345:225308,CCOC(=O)c1cnc2cc(-c3cc(C(F)(F)F)cc(C4CC4)c3Cl)cnc2c1Cl,IBLQXICYLQZVQW-UHFFFAOYSA-N
rxn:4:206171:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2nccc(C3CCCC3)c2C#N)c1F,IBPMHPUFXCNSBL-UHFFFAOYSA-N
rxn:4:188371:227041,CCOc1cc(C)c(-c2ccc(CC#N)c(OC)c2Cl)cc1C,AYPTTYCEXWWIQI-UHFFFAOYSA-N
rxn:4:220686:226611,CCc1ccc(C(F)(F)F)cc1-c1ccc(-c2nn[nH]n2)cc1Cl,WQHOCXIMPNAYFQ-UHFFFAOYSA-N
rxn:4:204345:228180,CCOC(=O)c1cnc2cc(-c3ccc(F)c(COC)c3)cnc2c1Cl,NQRPYQNVNNRSQS-UHFFFAOYSA-N
rxn:4:190743:223376,CCOC(=O)c1cnc2c(C)c(-c3c(Cl)ccc4[nH]ncc34)ccc2c1Cl,KFLIDEBCVVXBGK-UHFFFAOYSA-N
rxn:4:181202:224652,CC(=O)c1cc(Cl)ccc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,YQFRLXXBHYZHPR-UHFFFAOYSA-N
rxn:4:189208:228958,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(F)c(F)c2Cl)cc1Cl,LMAMMZOAICNAFJ-UHFFFAOYSA-N
rxn:4:195521:226853,CCc1ccc(-c2c(Cl)ccc(OC)c2[N+](=O)[O-])c(Cl)n1,IQCOQGYCSJAPKN-UHFFFAOYSA-N
rxn:4:216432:227550,CCOc1ccc(-c2nc(C)c([N+](=O)[O-])[nH]2)c(F)c1Cl,YEFCNRHQRCAWPZ-UHFFFAOYSA-N
rxn:4:208517:226336,N#Cc1cc(-c2cc(C3CC3)nc(Cl)n2)c(Cl)cc1C1CC1,AWQUBTPGHCKYJE-UHFFFAOYSA-N
rxn:4:181225:224652,CC(=O)c1cc(Cl)c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1F,ZLBJGPCJNHNZBZ-UHFFFAOYSA-N
rxn:4:217797:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc3c2nnn3C2CCCC2)c1F,PJLFGGCXYUXKQU-UHFFFAOYSA-N
rxn:4:191765:224693,COc1ccc(-c2ncc(-c3cc(OC)cc([N+](=O)[O-])c3Cl)cc2Cl)cc1,NXHPPMBPCHMLFY-UHFFFAOYSA-N
rxn:4:204345:228178,CCOC(=O)c1cnc2cc(-c3cc(COC)ccc3F)cnc2c1Cl,SPFAUPXJZCYQFV-UHFFFAOYSA-N
rxn:4:204345:227107,CCOC(=O)c1cnc2cc(-c3cc(C)cc(C4CC4)c3F)cnc2c1Cl,POTDWGLPDWHOSE-UHFFFAOYSA-N
rxn:4:181230:224652,CC(=O)c1cc(F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1Cl,KBHMVMNDOAWRKE-UHFFFAOYSA-N
rxn:4:182019:227116,Cc1c(Cl)cc(C2CC2)cc1-c1ccc(C2CC(=O)CC(=O)C2)cc1,OFGVVZIMGSYDQE-UHFFFAOYSA-N
rxn:4:208517:226340,N#Cc1cc(-c2cc(C3CC3)nc(Cl)n2)c(Cl)c(C2CC2)c1,SOPQZXXRJZSMQU-UHFFFAOYSA-N
rxn:4:195980:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)c(-c3cnco3)c2F)c1F,ICEWRNDGNDTZOT-UHFFFAOYSA-N
rxn:4:196882:227110,Cc1cc(Cl)c(-c2ccc(C3CC(=O)CC(=O)C3)nc2)cc1C1CC1,JKDRVJMCPQYDRT-UHFFFAOYSA-N
rxn:4:188595:229141,CCOc1c(Cl)cc(-c2ccc(F)cc2Cl)cc1[N+](=O)[O-],ADWPNVFELZABFJ-UHFFFAOYSA-N
rxn:4:191260:227798,C#Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc(C#C)n1,YOEXBGHLCFAXLC-UHFFFAOYSA-N
rxn:4:199098:222770,Cc1c(-c2ccc(C(=O)NC3CCCC3)c(Cl)c2)ccc2c(Cl)ccnc12,GKAMJXITFHDNLZ-UHFFFAOYSA-N
rxn:4:191906:224302,CCc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C#N,XDDLJGLGQMNULQ-UHFFFAOYSA-N
rxn:4:210086:226497,CCN(CC)c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)cnc1Cl,CRLMFLAAKHVKEU-UHFFFAOYSA-N
rxn:4:195171:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(Cl)cc(F)cc1[N+](=O)[O-],GKIWPLYBISZZHN-UHFFFAOYSA-N
rxn:4:196883:227110,Cc1cc(Cl)c(-c2cncc(C3CC(=O)CC(=O)C3)c2)cc1C1CC1,FLCBQYMJNQBQED-UHFFFAOYSA-N
rxn:4:181228:223385,CC(=O)c1c(F)ccc(-c2cc(C=NO)ccc2Cl)c1Cl,XFXZMUHLHLBHBZ-UHFFFAOYSA-N
rxn:4:191840:226923,Cc1cc(CC#N)ccc1-c1cc(C)c(C2CC2)cc1C,LBZIGHBEXGIBKX-UHFFFAOYSA-N
rxn:4:214423:224652,CC(C#N)Cn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cn1,XNCZEHBFAXRGBJ-UHFFFAOYSA-N
rxn:4:191745:224302,Cc1c(OC(F)F)cncc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,VVEATSPMNQFRLK-UHFFFAOYSA-N
rxn:4:195608:226772,COC(=O)c1cc(F)c(-c2cc(C)cc([N+](=O)[O-])c2Cl)c(F)c1,KSFBFLOUXOGLRQ-UHFFFAOYSA-N
rxn:4:190743:223386,CCOC(=O)c1cnc2c(C)c(-c3cc(/C=N/O)ccc3Cl)ccc2c1Cl,NNIHSBKQANYFID-PGGKNCGUSA-N
rxn:4:196882:228519,Cc1cc(C)c(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c(C)c1,SAIVLFSDLDFJKK-UHFFFAOYSA-N
rxn:4:181922:223282,C[Si](C)(C)c1c(F)c(F)c(-c2cc(F)c(Cl)c3[nH]ncc23)c(F)c1F,VAVNQPUGYAUUKG-UHFFFAOYSA-N
rxn:4:204345:228185,CCOC(=O)c1cnc2cc(-c3cc(COC)ccc3Cl)cnc2c1Cl,KNQXWVCRIONPSV-UHFFFAOYSA-N
rxn:4:189208:229141,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(F)cc2Cl)cc1Cl,LLNNMVPJDLUSON-UHFFFAOYSA-N
rxn:4:218184:223920,CN(C(=O)c1ccc(-c2c(F)c(F)cc3nn[nH]c23)c(Cl)c1)C1CCCCC1,TYAVMDYYFVEKQO-UHFFFAOYSA-N
rxn:4:211723:224652,Cc1noc2nc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3)ccc12,SMZDVKVMTVBPGN-UHFFFAOYSA-N
rxn:4:204345:227118,CCOC(=O)c1cnc2cc(-c3cc(Cl)cc(C4CC4)c3C)cnc2c1Cl,SCIWYTBAEFNSEJ-UHFFFAOYSA-N
rxn:4:204345:228183,CCOC(=O)c1cnc2cc(-c3ccc(Cl)c(COC)c3)cnc2c1Cl,QMBYLYOYGAZSGA-UHFFFAOYSA-N
rxn:4:215473:226068,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1c(C)cc(C(C)(C)C)cc1C,XLJXSKCATHMWDP-UHFFFAOYSA-N
rxn:4:190743:223385,CCOC(=O)c1cnc2c(C)c(-c3cc(C=NO)ccc3Cl)ccc2c1Cl,NNIHSBKQANYFID-UHFFFAOYSA-N
rxn:4:204345:228647,CCOC(=O)c1cnc2cc(-c3cc(Cl)c(C)cc3C)cnc2c1Cl,HXDONWAEVHABBY-UHFFFAOYSA-N
rxn:4:201252:227781,COC(=O)c1c(C#N)ccc(-c2cnc(Cl)cc2C(F)(F)F)c1[N+](=O)[O-],DLPLRQBPUTYMBH-UHFFFAOYSA-N
rxn:4:199063:226043,COc1c(F)cc(Cl)c(-c2cc3cccnc3c(C)c2Cl)c1[N+](=O)[O-],DAKMSLZHJPHYNF-UHFFFAOYSA-N
rxn:4:186187:226340,COC(=O)Cc1cc(C#N)c(-c2cc(C#N)cc(C3CC3)c2Cl)cc1C,YCNULKXGZRKBKP-UHFFFAOYSA-N
rxn:4:210294:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(F)c2c(Cl)nccc2c1[N+](=O)[O-],WTAHAZCIWIMAIS-UHFFFAOYSA-N
rxn:4:217357:228645,Cc1cc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(C)cc1Cl,VZBKZWNEEJGJRP-UHFFFAOYSA-N
rxn:4:210086:223910,COc1ccc(COc2cccc(-c3cc(Cl)c4ccnc(C#N)c4c3)c2Cl)cc1,IVUQBTPKZUGLLY-UHFFFAOYSA-N
rxn:4:217356:227986,O=[N+]([O-])c1cnc2c(-c3ccc(Cl)c(C4CC4)c3)cc(Cl)cn12,QPSFPHFIYNRQPD-UHFFFAOYSA-N
rxn:4:218220:227585,CCOc1c(-c2cc3[nH]n[n+]([O-])c3cc2F)ccc(Cl)c1F,HSUILMDKBYCCLK-UHFFFAOYSA-N
rxn:4:217621:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(F)cc3c2nnn3C2CC2)c1F,HWWHNGWYYQHRHE-UHFFFAOYSA-N
rxn:4:218439:227539,COc1cc(Cl)cc(OC)c1-c1c(C)[nH]c2c(Cl)ncnc12,LQYKOLZNGRXBEN-UHFFFAOYSA-N
rxn:4:204345:228179,CCOC(=O)c1cnc2cc(-c3cc(F)cc(COC)c3)cnc2c1Cl,FGTOYMIOUMKLQH-UHFFFAOYSA-N
rxn:4:188038:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(OCC#N)c2)ccc1Cl,YXVOLBLYYYCQEZ-UHFFFAOYSA-N
rxn:4:204981:226043,COc1c(F)cc(Cl)c(-c2cccc(C#N)c2C#N)c1[N+](=O)[O-],ZOCZXLJGWYLRIP-UHFFFAOYSA-N
rxn:4:188598:228957,CCOc1c(-c2cc(F)cc(Cl)c2F)cc(F)cc1[N+](=O)[O-],WZAKVNSNOZCCJZ-UHFFFAOYSA-N
rxn:4:210027:224983,N#Cc1cnc2cc(-c3ccc(C4CC4)cc3-n3cccn3)ccc2c1Cl,DGAFBPWHAJMIMV-UHFFFAOYSA-N
rxn:4:197429:226043,COc1c(F)cc(Cl)c(-c2ccc(Cl)c3c(C(C)=O)c[nH]c23)c1[N+](=O)[O-],HDDXBJVEYWMKGP-UHFFFAOYSA-N
rxn:4:210458:226154,COc1cc(C(C)(C)C)ccc1-c1c(C)ccc2c(Cl)c(C#N)cnc12,CITDPKREKMMXHS-UHFFFAOYSA-N
rxn:4:189208:228960,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cc(Cl)cc(F)c2F)cc1Cl,JIZZQIGSEPEGFO-UHFFFAOYSA-N
rxn:4:218439:228004,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C2CC2)c(Cl)c1,KEXZHSVZOPHLQR-UHFFFAOYSA-N
rxn:4:202905:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cnc(CC#N)c(C(F)(F)F)c2)c1F,FNMKPKZAEFZEKR-UHFFFAOYSA-N
rxn:4:217797:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc3c2nnn3C2CCCC2)ccc1Cl,LSVUIGGLGIAQQC-UHFFFAOYSA-N
rxn:4:174834:228167,CCOC(=O)C(=O)c1c(F)cc(-c2ccc(Cl)cc2OCC)cc1F,YXHLWSJEIFYQPM-UHFFFAOYSA-N
rxn:4:208147:227250,CCCOc1cc(Cl)ccc1-c1c(Cl)cncc1[N+](=O)[O-],AOMWPKFRWKHRGZ-UHFFFAOYSA-N
rxn:4:216372:226863,O=[N+]([O-])c1c[nH]c(-c2ccc(OC(F)(F)F)cc2F)n1,MLRAELLXIUTPKH-UHFFFAOYSA-N
rxn:4:217360:226336,N#Cc1cc(-c2n[nH]c3cc(Cl)cc([N+](=O)[O-])c23)c(Cl)cc1C1CC1,XWZNSBIQEZOBFR-UHFFFAOYSA-N
rxn:4:178768:224956,CC(C)(C)[Si](C)(C)Oc1cccc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c1,ZKYGHXPDWNJITA-UHFFFAOYSA-N
rxn:4:221892:228167,CCOc1cc(Cl)ccc1-c1c[nH]c2c(N=[N+]=[N-])nccc12,CBBCINSHZHAVGM-UHFFFAOYSA-N
rxn:4:217478:227071,COCc1cc(C)c(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)c(C)c1,NGWLVSBXHSDJOT-UHFFFAOYSA-N
rxn:4:218439:225650,Cc1ccccc1-c1ncc(-c2c(C)[nH]c3c(Cl)ncnc23)cn1,DUIIUUXRYPQHMV-UHFFFAOYSA-N
rxn:4:195164:224128,CN(C(=O)c1ccc(-c2cc(F)c([N+](=O)[O-])c(Cl)c2)cc1)C1CCCCC1,OVODZAVRCQJWGF-UHFFFAOYSA-N
rxn:4:191769:227550,CCOc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c(F)c1Cl,OELDNSFIBXEVCC-UHFFFAOYSA-N
rxn:4:211725:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(C)ccc2nonc12,UXYDDXIUQOGRQQ-UHFFFAOYSA-N
rxn:4:214418:227111,CCOC(=O)c1cnc(-c2c(C)cc(C3CC3)cc2Cl)nn1,VOHSNOGUNCWFIQ-UHFFFAOYSA-N
rxn:4:191473:224652,COc1cc(C#N)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1,ZAUPJEBYTLMMLQ-UHFFFAOYSA-N
rxn:4:205313:226336,CCCc1cc(-c2cc(C#N)c(C3CC3)cc2Cl)nc(Cl)n1,DDFPNQVWGCSMAQ-UHFFFAOYSA-N
rxn:4:214406:226336,CCOC(=O)c1n[nH]c(-c2cc(C#N)c(C3CC3)cc2Cl)n1,YTZMKMCRVZQGEE-UHFFFAOYSA-N
rxn:4:188655:223385,Cc1cc(-c2cc(C=NO)ccc2Cl)c(OC(F)F)c([N+](=O)[O-])c1,RRIDYFPPGOLYMA-UHFFFAOYSA-N
rxn:4:204345:228638,CCOC(=O)c1cnc2cc(-c3cc(C)cc(C)c3Cl)cnc2c1Cl,FAIVUZRWJBGZFJ-UHFFFAOYSA-N
rxn:4:211658:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2c(Cl)c(F)cc3[nH]ncc23)c1F,IAPQFZWMCANXEU-UHFFFAOYSA-N
rxn:4:217536:227030,CCn1cc(-c2ccc(C#N)cc2C2CC2)c2ncnc(Cl)c21,NRHCDLRBXKYDIL-UHFFFAOYSA-N
rxn:4:188744:228427,COc1cc(-c2ccc(OC)c(Cl)c2F)ccc1C=C[N+](=O)[O-],RHKCMVSFLTYOAN-UHFFFAOYSA-N
rxn:4:178817:226043,COc1c(F)cc(Cl)c(-c2ccc(OC(C)=O)c(Cl)c2)c1[N+](=O)[O-],HJVCXNIJWTXBJR-UHFFFAOYSA-N
rxn:4:178314:228207,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(C3CC3)cnc2F)ccc1Cl,BHMSQKHGMSEHLL-UHFFFAOYSA-N
rxn:4:210086:223032,CCCNC(=O)c1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(F)c1,DXZXYBDHTNLIOX-UHFFFAOYSA-N
rxn:4:195745:224302,COc1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C,RRKSAFYYNMFBSL-UHFFFAOYSA-N
rxn:4:204345:227112,CCOC(=O)c1cnc2cc(-c3cc(Cl)c(C4CC4)cc3C)cnc2c1Cl,SSLYXMMSVXFLMB-UHFFFAOYSA-N
rxn:4:188408:228574,Cc1ccc(-c2ccc(OC(C)C#N)c(Cl)c2)c(C#N)c1,SSZMAUSQCOFRAP-UHFFFAOYSA-N
rxn:4:210207:226068,COc1cc(-c2c(C)cc(C(C)(C)C)cc2C)cc2n[nH]c(Cl)c12,CWTLJWDGFLVTPD-UHFFFAOYSA-N
rxn:4:210387:226043,COc1c(F)cc(Cl)c(-c2cc(F)cc3c2cnn3C(C)=O)c1[N+](=O)[O-],VLNKPGNSWUQKEX-UHFFFAOYSA-N
rxn:4:200106:229182,CCOC(=O)c1ccc(-c2cc(F)cnc2Cl)c(C#N)c1[N+](=O)[O-],ZBVQPUVOPWBSHD-UHFFFAOYSA-N
rxn:4:217475:226336,Cc1cc([N+](=O)[O-])c2nonc2c1-c1cc(C#N)c(C2CC2)cc1Cl,CSQADOFIABQTTE-UHFFFAOYSA-N
rxn:4:218139:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc3nn[nH]c3cc2Cl)c1Cl,JLQLYMZSCVDUOH-UHFFFAOYSA-N
rxn:4:205115:227100,COc1cc(C#N)ncc1-c1c(C)cc(C2CC2)cc1F,AYDFQXRLWUXCJJ-UHFFFAOYSA-N
rxn:4:218439:227831,CCc1c(C)cc(-c2c(C)[nH]c3c(Cl)ncnc23)cc1C,UCSSVOWVRRZTOQ-UHFFFAOYSA-N
rxn:4:188718:223386,COCc1ccc(-c2cc(/C=N/O)ccc2Cl)c(OC)n1,MLERZTYEVQNRJL-CAOOACKPSA-N
rxn:4:208874:228427,COc1ccc(-c2c(C)nc(Cl)c([N+](=O)[O-])c2C)c(F)c1Cl,FBGIIFNTOGPLPR-UHFFFAOYSA-N
rxn:4:208874:228373,Cc1nc(Cl)c([N+](=O)[O-])c(C)c1-c1ccc(Cl)c(C#N)c1F,NJIJKWQSWCIZFT-UHFFFAOYSA-N
rxn:4:220308:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(-c2ccc(C#N)cn2)nn1,FJQWCRDVONUQOA-UHFFFAOYSA-N
rxn:4:182518:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cc(Cl)c(C)cc1F,XWDGMAVOIMYIFU-UHFFFAOYSA-N
rxn:4:178780:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(C(=O)C(F)(F)F)c(F)cc2Cl)ccc1Cl,SFTRZVNWFJVXSR-UHFFFAOYSA-N
rxn:4:212252:224985,Cc1cc(-c2ccc(C3CC3)c(-n3cccn3)c2)c2ncnc(Cl)c2c1,ONKCBGYLUFHERH-UHFFFAOYSA-N
rxn:4:217536:228008,CCn1cc(-c2cc(Cl)cc(C3CC3)c2)c2ncnc(Cl)c21,BXVJQYZDIVDRBZ-UHFFFAOYSA-N
rxn:4:201252:228831,COC(=O)c1c(C#N)ccc(-c2ccc(F)c(C)c2Cl)c1[N+](=O)[O-],GDNBALPEKBEYDT-UHFFFAOYSA-N
rxn:4:218508:227101,Cc1cc(-c2c(C)c3c(Cl)ncnn3c2C)c(Cl)cc1C1CC1,AXHVTDKKDHBOLH-UHFFFAOYSA-N
rxn:4:208145:227798,O=[N+]([O-])c1cnc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1,XRVIZRLDVZIHTL-UHFFFAOYSA-N
rxn:4:217478:226043,COc1c(F)cc(Cl)c(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)c1[N+](=O)[O-],HCZWKKIZQJINFV-UHFFFAOYSA-N
rxn:4:191791:225542,CCCCCc1ccc(-c2cc(Cl)c(OC)cc2[N+](=O)[O-])c(F)c1F,JNYYDERQZJFIFM-UHFFFAOYSA-N
rxn:4:220564:228883,N#Cc1cnc(F)c(-c2n[nH]c([N+](=O)[O-])n2)c1,CAUHUULLRIJPMZ-UHFFFAOYSA-N
rxn:4:195632:226043,COc1c(F)cc(Cl)c(-c2cc([N+](=O)[O-])cc(C)c2Cl)c1[N+](=O)[O-],LUMVGYDJSVGWDI-UHFFFAOYSA-N
rxn:4:204333:227118,CCOC(=O)c1cnc2cc(-c3cc(Cl)cc(C4CC4)c3C)cnc2c1,DTMAZQKCACWGBT-UHFFFAOYSA-N
rxn:4:216392:225310,N#Cc1nc(Cl)ncc1-c1cc(C(F)(F)F)c(Cl)cc1C1CC1,FGVHNEOOOPSMDT-UHFFFAOYSA-N
rxn:4:218220:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc3[nH]n[n+]([O-])c3cc2F)c1Cl,XGMKPUXGYVDNTD-UHFFFAOYSA-N
rxn:4:197511:224302,CCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)ccc21,MZAWONLTNMPVRG-UHFFFAOYSA-N
rxn:4:210028:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc3c(Cl)c(C#N)cnc23)ccc1Cl,JGAHYBFXHRPGTL-UHFFFAOYSA-N
rxn:4:218007:224493,CC(C)(C)[Si](C)(C)OCc1ccc(-c2cccc3[nH]nnc23)cc1,OEGVWUOJDZQMPM-UHFFFAOYSA-N
rxn:4:202897:226043,COc1c(F)cc(Cl)c(-c2nc(C(F)(F)F)ccc2CC#N)c1[N+](=O)[O-],PSEUZPPHLKOAOZ-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:4:191554:226043,COC(=O)c1ncc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1Cl,RWTOPYWTBPIGGJ-UHFFFAOYSA-N
rxn:4:217357:228773,CCc1cc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)cnc1Cl,CKBXILRUOMENSD-UHFFFAOYSA-N
rxn:4:189227:227031,N#Cc1cc(C2CC2)ccc1-c1cc(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1,ACFJUGDZAHASFL-UHFFFAOYSA-N
rxn:4:195158:223920,CN(C(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1)C1CCCCC1,OZBWVEXFNVSTLB-UHFFFAOYSA-N
rxn:4:181232:224652,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc(Cl)c1F,VTHNHLDBNYEFJF-UHFFFAOYSA-N
rxn:4:204345:228262,CCOC(=O)c1cnc2cc(-c3ccc(C)c(Cl)c3OC)cnc2c1Cl,YBVPZAIEYLPZOS-UHFFFAOYSA-N
rxn:4:188249:228378,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1ccc(C#N)c(F)c1F,SIGXCMXNDIZAMK-UHFFFAOYSA-N
rxn:4:208320:226493,COCCOc1ccc(-c2cc(C)c(C#N)nc2Cl)c(Cl)c1,HPMQHJAWAPMSPM-UHFFFAOYSA-N
rxn:4:195522:226043,CCc1cc(Cl)c(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cn1,PFUOIIVGJYMFEJ-UHFFFAOYSA-N
rxn:4:191591:224652,COC(=O)c1nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c(F)cc1Cl,UABXBVQYZPKIEP-UHFFFAOYSA-N
rxn:4:210392:223921,COc1cc2c(Cl)ncnc2cc1-c1ccc(C(=O)N(C)c2ccccc2)cc1Cl,SWDQQKWDTPGDGS-UHFFFAOYSA-N
rxn:4:196882:226907,O=C1CC(=O)CC(c2ccc(-c3cccc4c3CCC43CC3)cn2)C1,WTRBHRHKVWWKLC-UHFFFAOYSA-N
rxn:2:153842:142152,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3ccccc3CC23CCOCC3)cc1,XOHLXPHYUOTUSN-UHFFFAOYSA-N
rxn:2:138879:116441,Cc1nc2c(NC(C)c3ccc(-n4cccc4)cc3)n[nH]c(=O)n2n1,YZRVIRWCVJOIBI-UHFFFAOYSA-N
rxn:2:138879:142915,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2nncn2n1,UNJMOZYDQOAUTI-UHFFFAOYSA-N
rxn:2:153842:131601,COc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C)c(C)c1,XGFFRMDVJOHOOG-UHFFFAOYSA-N
rxn:2:103815:121548,CCc1c(C(C)(C)CC)n[nH]c1NC1CCCc2ccc(N3CCCC3)cc21,HZCHEVBEWAVQHW-UHFFFAOYSA-N
rxn:2:73951:143269,CCc1c(C(C)Nc2cn[nH]c(=O)c2)oc2ccc(C)cc12,LVQAJHKJJZJMCM-UHFFFAOYSA-N
rxn:2:146360:131807,Cc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2cccc(-c3cn[nH]c3)c2)c(C)c1,JEMCJDDTZLKARC-UHFFFAOYSA-N
rxn:2:152191:131807,Cc1cc(C)c(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cn[nH]c3)c2)cc1C,VNKASKAWWXUXTC-UHFFFAOYSA-N
rxn:2:97817:171680,CCOc1cc(-c2ccc3c(c2)C(Nc2n[nH]c(C(C)CC)c2C)CCC3)ccc1OC,JGYJEIVWZJGSIK-UHFFFAOYSA-N
rxn:2:143189:169236,COc1ccc2oc(-c3cc(C)c(C(C)Nc4nc5c(ncn5N=O)c(=O)[nH]4)c(C)c3)cc2c1,NRIBUQRKQXDUNX-UHFFFAOYSA-N
rxn:2:153842:116852,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cccc(C3CC3)c2)C2(C)CC2)cc1,POJAHMXLQJBTSI-UHFFFAOYSA-N
rxn:2:75319:142262,Cc1ccc2c(NC(C)c3ccc(-c4cc(=O)[nH]c5ccccc45)c(C)c3)cnnc2c1,ZRWMTRWIEBXUNM-UHFFFAOYSA-N
rxn:2:138879:150634,Cc1nc2c(NC(C)c3cccc(-c4cnn(CCC(C)C)c4)c3)n[nH]c(=O)n2n1,ONBXABCQJOLQCO-UHFFFAOYSA-N
rxn:2:153842:94041,CCOc1ccc(C)cc1C(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C1CC1,FQPOUBCQJSQLFT-UHFFFAOYSA-N
rxn:2:121000:128120,Cc1ccc2c(c1)C(Nc1[nH]nc(C3CCCCCC3)c1C)C(C)(C)C2,BGTXODOBXWDZTD-UHFFFAOYSA-N
rxn:2:81404:149100,COc1cc(C)cc2c(NC(C)c3ccc(OC)c4[nH]c(=O)ccc34)cnnc12,VGVQXHALXHUMIL-UHFFFAOYSA-N
rxn:2:147486:169417,CCn1ncc2cc(-c3ccc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)cc3C)ccc21,WRTLFRNXLPDMBH-UHFFFAOYSA-N
rxn:2:147486:148984,COc1cccc2[nH]c(-c3cc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)ccn3)cc12,DBHTVAATWVHZAI-UHFFFAOYSA-N
rxn:2:68063:171399,CCn1c(NC2CCOc3c(-c4cccc5c4ccn5C)cc(C)cc32)n[nH]c1=O,NKJKVAZVAVSRBG-UHFFFAOYSA-N
rxn:2:138879:137325,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(C)c(C)c1,OZHUBQUSEHHKFA-UHFFFAOYSA-N
rxn:2:138879:171000,COc1cccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)c1,XHPMHSFSBZIYOD-UHFFFAOYSA-N
rxn:2:80077:164469,CCc1ccc2c(NC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)c(C)c3)cnnc2c1,YTDQLYRSRWHAPE-UHFFFAOYSA-N
rxn:2:153842:127316,Cc1ccc(C)c(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CC2)c1,KJILTBKXMPSWSQ-UHFFFAOYSA-N
rxn:2:153842:128120,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)C(C)(C)C2,YSAMVANARZASAN-UHFFFAOYSA-N
rxn:2:76489:154226,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2ccc(OC)cc2OC)c1,IQQGJHINEHKBGZ-UHFFFAOYSA-N
rxn:2:73951:151927,COc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1cccc(OC)c1C,RLCMJQCFZDWOTL-UHFFFAOYSA-N
rxn:2:139863:156270,Cc1cccc2c1C(Nc1[nH]nc(C(C)C(C)C)c1C)c1c(C)cccc1-2,KRMRNUQBWFGDJQ-UHFFFAOYSA-N
rxn:2:93206:142262,Cc1ccc2nncc(NC(C)c3ccc(-c4cc(=O)[nH]c5ccccc45)c(C)c3)c2c1,YHIGVYDRGSZZKX-UHFFFAOYSA-N
rxn:2:153842:162993,Cc1ccc2nnc(C(Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(C)(C)C)n2n1,JBXYGTWTVIXYFS-UHFFFAOYSA-N
rxn:2:68063:137114,CCn1c(NC2CCN(c3c(C)cccc3C(C)C)C(C)(C)C2)n[nH]c1=O,IQYXIXPBOSJTCL-UHFFFAOYSA-N
rxn:2:147486:104330,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2cc[nH]c2)cc1C,VWJADIJMGJSZDZ-UHFFFAOYSA-N
rxn:2:73951:170001,CCOc1cc(C)c(-c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2C)cc1C,XCWSHRVWQNVZRS-UHFFFAOYSA-N
rxn:2:139209:112225,CCC(Nc1n[nH]c(=O)[nH]1)c1cccc(C(C)(C)C)c1,VRXMZFNQPCGHFY-UHFFFAOYSA-N
rxn:2:88078:149100,CCc1ccc2nncc(NC(C)c3ccc(OC)c4[nH]c(=O)ccc34)c2c1,BENWHENQPDKPLK-UHFFFAOYSA-N
rxn:2:121000:66477,CCc1cccc2c1C(Nc1[nH]nc(C3CCCCCC3)c1C)CCC2,LYSNXLDAMXCROV-UHFFFAOYSA-N
rxn:2:122936:172608,Cc1ccc(-c2cccc3c2C(Nc2[nH]nc(C4CC5CCC4C5)c2C)CC3)c(C)c1,OOTNMBQOMMUQOY-UHFFFAOYSA-N
rxn:2:167890:106463,CC(C)c1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cc[nH]n3)c2)cc1,CALHXPWYEVLDAS-UHFFFAOYSA-N
rxn:2:146530:166720,Cc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1cnn(C(C)C)c1,ZJTRUVKBVFZHEG-UHFFFAOYSA-N
rxn:2:92749:112225,CCC(Nc1nnn[nH]1)c1cccc(C(C)(C)C)c1,ISQYAEKLQFMGET-UHFFFAOYSA-N
rxn:2:97817:172608,CCC(C)c1[nH]nc(NC2CCc3cccc(-c4ccc(C)cc4C)c32)c1C,SQJNWAGTCDJTOB-UHFFFAOYSA-N
rxn:2:136355:146418,CCOc1ccccc1-c1ccc2c(c1)C(Nc1cccc(-c3ccc(=O)[nH]n3)c1)CCO2,YMJSSPPDBPWBFL-UHFFFAOYSA-N
rxn:2:138879:122318,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccccc1OC,HHADOGRXXDKEMM-UHFFFAOYSA-N
rxn:2:138879:145340,Cc1nc2c(NC(C)c3cccc(-c4ccc(OC5CCOCC5)cc4)n3)n[nH]c(=O)n2n1,KCWUHDYVUNYDQD-UHFFFAOYSA-N
rxn:2:109375:77973,Cc1ccc(C2CCC(C3CCC(Nc4c(N=O)[nH]c(=O)[nH]c4=O)CC3)CC2)cc1,LERNZVUHAFWOIN-UHFFFAOYSA-N
rxn:2:147486:156183,Cc1ccc(-c2ccc(C(Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c3ncc[nH]3)cc2)cn1,WZFNKAWSECBQOI-UHFFFAOYSA-N
rxn:2:148768:102564,Cc1c(NC(c2cn[nH]c2)C2CC2)ccc(C(F)(F)c2nnn[nH]2)c1C,UJORKPJXUHWBGE-UHFFFAOYSA-N
rxn:2:138562:148876,COc1cc2c(cc1-c1ccc3[nH]c(=O)[nH]c3c1)CCC2Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1,ZSWDRAKUPXDTMG-UHFFFAOYSA-N
rxn:2:139209:132636,CCC(Nc1n[nH]c(=O)[nH]1)c1ccc(C(C)(C)C)cc1,RTNLCPDLCFOCLF-UHFFFAOYSA-N
rxn:2:121000:142228,COc1ccc2c(c1C)C(Nc1[nH]nc(C3CCCCCC3)c1C)CCC2,BREPUUZHSFYMIE-UHFFFAOYSA-N
rxn:2:153842:98629,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)CCC2,ITHKCCUOGHTKAK-UHFFFAOYSA-N
rxn:2:153842:141963,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C(C)(C)C)ccn2)cc1,VPIAHNODDWCJHM-UHFFFAOYSA-N
rxn:2:153842:167188,COc1ccc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)cc1Cn1cccn1,QBUUQHKERMXWFM-UHFFFAOYSA-N
rxn:2:68063:172255,CCn1c(NC2CCc3cc(-c4c(OC)cccc4OC(C)C)ccc32)n[nH]c1=O,UYEYHNNEGFXUMO-UHFFFAOYSA-N
rxn:2:68063:170713,CCn1c(NC2CCOc3c(-c4cn(C)c5ccccc45)cc(C)cc32)n[nH]c1=O,DUVZCGMMKUHZPW-UHFFFAOYSA-N
rxn:2:89456:66477,CCc1cccc2c1C(Nc1[nH]nc(C(CC)CC)c1C)CCC2,KTQDKPJRIWEPQP-UHFFFAOYSA-N
rxn:2:138879:127795,CCOc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,GANPQTHZZUWCPP-UHFFFAOYSA-N
rxn:2:73951:171652,Cc1cc(-c2cccc(C3CC3)c2)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,OEGVOMGVDPTPOB-UHFFFAOYSA-N
rxn:2:138879:170249,COc1ccc2cc(-c3cccc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c3C)[nH]c2c1,VBXGHJPQHNLTAU-UHFFFAOYSA-N
rxn:2:153842:116064,CCc1ccc2c(c1)CCC2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,NHISFAKXJURDJX-UHFFFAOYSA-N
rxn:2:151339:83289,CCOc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc3[nH]ncc3c2)cc1C,PYYDYUJFPUTXLW-UHFFFAOYSA-N
rxn:2:159840:169656,Cc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccn3)n2)cc1-c1cccc(C2CC2)c1,LQQFKOMWTFNMLX-UHFFFAOYSA-N
rxn:2:138879:169567,Cc1nc2c(NC(C)c3ccc4ccc5cccc6ccc3c4c56)n[nH]c(=O)n2n1,DCUAEPYSKNBQSY-UHFFFAOYSA-N
rxn:2:138879:157071,CCn1cc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)cc2)ccc1=O,YKFPJBBCUHLGHM-UHFFFAOYSA-N
rxn:2:68063:131857,CCCC(Nc1n[nH]c(=O)n1CC)c1ccc2c(c1)N(CCC)CCC2,WKOAZTKLGSYOIQ-UHFFFAOYSA-N
rxn:2:153842:91298,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cncc(C(C)(C)C)c2)cc1,VGXWGCUKOVDAKP-UHFFFAOYSA-N
rxn:2:138879:159547,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cncc2[nH]ccc12,USBUHRXRLVTFMW-UHFFFAOYSA-N
rxn:2:97817:121548,CCC(C)c1[nH]nc(NC2CCCc3ccc(N4CCCC4)cc32)c1C,BMGVRTKSLIIBQA-UHFFFAOYSA-N
rxn:2:138879:113826,CCCOc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C,APFSASNUCBZXAX-UHFFFAOYSA-N
rxn:2:77440:144905,Cc1cc(C(C)Nc2cnon2)c2cccc(C(C)C)c2n1,CEGNZBHDHBYJHM-UHFFFAOYSA-N
rxn:2:153842:129650,Cc1cc(=O)[nH]nc1-c1ccc(NC2C[C@]3(C(C)C)C[C@@H]3[C@H]2C)cc1,GEIPINFLDJKPLX-LKDIHHLNSA-N
rxn:2:92233:139581,CCc1c(C(C)C)n[nH]c1NC1CCOc2ccc(C(C)C)cc21,QXFBTSVNOPABPC-UHFFFAOYSA-N
rxn:2:147486:163498,COc1ccc2cc(-c3cnc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)cn3)[nH]c2c1,MSUUJORQAPPVSQ-UHFFFAOYSA-N
rxn:2:153842:91756,CCc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2(C)CC2)cc1,BDQLUUMLTUOWOM-UHFFFAOYSA-N
rxn:2:146530:165778,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1cn(C)cn1,WVEODVQHLXMYLB-UHFFFAOYSA-N
rxn:2:151277:129753,CC(Nc1cc(=O)[nH]n1C(C)c1ccc(C2CC2)cc1)c1ccc(-c2cnn(C)c2)cc1,PONXODCVFVCTQL-UHFFFAOYSA-N
rxn:2:138879:108213,Cc1nc2c(NC(C)c3ccc(C4CC4)cc3)n[nH]c(=O)n2n1,HLJJCLJXKDSDMH-UHFFFAOYSA-N
rxn:2:147486:164585,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1[nH]c2c(C)cccc2c1C,OPHJTSZUTKAIAR-UHFFFAOYSA-N
rxn:2:68063:169084,CCCOc1ccccc1-c1ccc2c(c1)CCC(Nc1n[nH]c(=O)n1CC)C2,NTESTFNWOWOBIF-UHFFFAOYSA-N
rxn:2:143189:171491,COc1c(-c2cccc3c2CCC3)cccc1C(C)Nc1nc2c(ncn2N=O)c(=O)[nH]1,JEZLHPBLZFSPFR-UHFFFAOYSA-N
rxn:2:68063:163274,CCn1c(NC2CCc3cc(-c4cc(C)ccc4OCOC)ccc3C2)n[nH]c1=O,DLIQUMYMTRFQCM-UHFFFAOYSA-N
rxn:2:153842:139478,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2cc(C)n3C(C2CC2)C2CC2)cc1,ARUWUSORAHEJEL-UHFFFAOYSA-N
rxn:2:68063:168058,CCn1c(NC(C)c2ccc3c(c2)CCc2cc(OC)ccc2-3)n[nH]c1=O,YBYRDPMHFSNVIU-UHFFFAOYSA-N
rxn:2:138879:112307,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(C)cc1OC,FKCOVBKRFZJKPY-UHFFFAOYSA-N
rxn:2:122936:70929,Cc1c(C2CC3CCC2C3)n[nH]c1NC1c2ccccc2CCCCC1(C)C,VNMOOEQCYUHHRM-UHFFFAOYSA-N
rxn:2:164149:106423,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(OC)c(OC)c2)cc1C,UCBJQTTVSNJFPQ-UHFFFAOYSA-N
rxn:2:138879:87401,Cc1nc2c(NC(C)c3cccc(OCC4CC4)c3)n[nH]c(=O)n2n1,BADNTKWYCGRPOU-UHFFFAOYSA-N
rxn:2:138879:167258,CCOC(C)n1cc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cn1,KYQUDYSWAKBBHD-UHFFFAOYSA-N
rxn:2:138879:173129,COc1c(C)cccc1-c1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,ZZKFVELHKIZHSB-UHFFFAOYSA-N
rxn:2:79210:148119,CCc1c(C2CCCC2)n[nH]c1NC1c2c(ccc3ccccc23)CC1C,YVIMPQFSFXLZPY-UHFFFAOYSA-N
rxn:2:138879:89544,COc1ccc2c(c1C)CCCC2Nc1n[nH]c(=O)n2nc(C)nc12,JOXFGUBVPYGXHT-UHFFFAOYSA-N
rxn:2:138879:151701,Cc1nc2c(NC(C)c3ccc(C)c(-c4cccc5cn[nH]c45)c3)n[nH]c(=O)n2n1,XDBWUOQAYSQMBR-UHFFFAOYSA-N
rxn:2:157668:122101,Cc1cnn(-c2cccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(C)c(C)c3)c2)c1,KWRQTITWFDYQIZ-UHFFFAOYSA-N
rxn:2:153842:117072,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cccc2occc12,RBXXEIXTGVEBLL-UHFFFAOYSA-N
rxn:2:147486:156482,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1oc2c(C)c(C)ccc2c1C,VKGKDENIIQECOU-UHFFFAOYSA-N
rxn:2:153842:118941,CCC(C)C(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc2occc2c1,OCQHZJVCPORKJV-UHFFFAOYSA-N
rxn:2:138879:133898,Cc1nc2c(NC(C)c3c(C)cc4cccccc3-4)n[nH]c(=O)n2n1,XVWMMJBXPQHMPQ-UHFFFAOYSA-N
rxn:2:138879:70750,CCOc1cc(C)cc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c1,VNXAYOJUGDCOEZ-UHFFFAOYSA-N
rxn:2:68063:163388,CCn1c(NC(C)c2ncc(-c3ccc4c(cnn4C)c3C)cc2OC)n[nH]c1=O,BLDNWJUJMUSYNM-UHFFFAOYSA-N
rxn:2:157493:112303,CCC(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)c1cc(OC)ccc1C,HQRKSOHOTKIBIV-UHFFFAOYSA-N
rxn:2:121000:100649,CCC(C)(C)C(Nc1[nH]nc(C2CCCCCC2)c1C)c1cccc(C)c1,YMZOLVMJIKCZLD-UHFFFAOYSA-N
rxn:2:138879:171153,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(-c2cccc3cc[nH]c23)cc1C,ULJKBAMXYCKRAO-UHFFFAOYSA-N
rxn:2:138879:172716,CCc1cccc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)c1,DFMHGJCULYDEEO-UHFFFAOYSA-N
rxn:2:147486:157397,COc1ccc(C(C)Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1-c1[nH]ncc1C,BFHZWOUBHLEWKS-UHFFFAOYSA-N
rxn:2:138879:161945,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5nonc5c4)c3)n[nH]c(=O)n2n1,SPSNLGGKOKRPDG-UHFFFAOYSA-N
rxn:2:138879:162016,Cc1nc2c(NC(C)c3ccc4c(c3)CCCN4CCN3CCCCC3)n[nH]c(=O)n2n1,DSZULAWKFZOGBS-UHFFFAOYSA-N
rxn:2:138879:169020,Cc1nc2c(NC(C)c3cccc(-c4cc5cn[nH]c5cc4C)c3C)n[nH]c(=O)n2n1,PPEBHKDUEDRXLX-UHFFFAOYSA-N
rxn:2:147486:111492,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1COc2ccc(C(C)(C)C)cc21,AYSQFTHDGKIFDG-UHFFFAOYSA-N
rxn:2:153842:119902,CCc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C)cc1,YACCEXGMFCFRJD-UHFFFAOYSA-N
rxn:2:153842:86110,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3cc4c(cc3CC2C)CCC4)cc1,MPPWAWOCYHJVTQ-UHFFFAOYSA-N
rxn:2:138879:170102,Cc1nc2c(NC(C)c3c(C)cc(-c4ccc5[nH]ncc5c4C)cc3C)n[nH]c(=O)n2n1,FZGUUFZCBWVMLS-UHFFFAOYSA-N
rxn:2:139209:170297,Cc1ccc(C(C)Nc2n[nH]c(=O)[nH]2)cc1-c1ccc(-c2ccccc2)cc1,LHLIIMNLDFGZFZ-UHFFFAOYSA-N
rxn:2:74535:142427,Cc1cc(C(C)Nc2cnc3occc3c2)ccc1-c1ccc2o[nH]c(=O)c2c1,RPOSNYBCYBBVTD-UHFFFAOYSA-N
rxn:2:139209:170452,Cc1ccc(C(C)Nc2n[nH]c(=O)[nH]2)cc1-c1ccc2c(c1)Cc1ccccc1-2,JKKMYXHDXBEKEQ-UHFFFAOYSA-N
rxn:2:121618:147263,Cc1cc(C(C)Nc2n[nH]c(=O)c3[nH]ccc23)ccc1-c1ccc2c(=O)[nH]ncc2c1,QXWUHZGCAFYXRP-UHFFFAOYSA-N
rxn:2:144079:109244,CCN(Cc1ccccc1)c1cc(C)c(NC(c2cn[nH]c2)C(C)C)cn1,XSGYHIDYOODIBR-UHFFFAOYSA-N
rxn:2:147486:167620,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc(-c2cn(C)nc2C)ccn1,ZBUKLISTJXYSRW-UHFFFAOYSA-N
rxn:2:138879:144630,CCOc1ccc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c3c2OCO3)cc1C,XUAZYSWWCLZLKW-UHFFFAOYSA-N
rxn:2:138879:150343,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2cccc(C)c2n1,TVRWGNFQAQKGLX-UHFFFAOYSA-N
rxn:2:68063:164200,CCn1c(NC(C)c2cc(C)ccc2OC(=O)c2ccccc2)n[nH]c1=O,UWZSKSTWMWKGGZ-UHFFFAOYSA-N
rxn:2:157668:163343,COc1ccc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)cc1-c1cnc(N2CCCC2)nc1,KJJPAKOBUJSAMG-UHFFFAOYSA-N
rxn:2:138879:152324,Cc1nc2c(NC(C)c3ccc(-c4ccc5[nH]ncc5c4)cc3)n[nH]c(=O)n2n1,WFISIWWDAQTAMR-UHFFFAOYSA-N
rxn:2:116649:156284,Cc1c(C(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,UKAGBQTZMBOFHQ-UHFFFAOYSA-N
rxn:2:138879:155974,Cc1nc2c(NC(C)c3cccc(N4Cc5ccccc5C4=N)c3)n[nH]c(=O)n2n1,WNJUZGPVMPFRDD-UHFFFAOYSA-N
rxn:2:138879:129978,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1c(C)cc(OC)c(C)c1C,AKVSWOPJWZNPMK-UHFFFAOYSA-N
rxn:2:153842:92381,CCc1cccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2(C)CC2)c1,DPJLOZCFHPHZEI-UHFFFAOYSA-N
rxn:2:76489:150171,Cn1nc(-c2ccc(=O)[nH]n2)cc1NC1CCc2ccc(-c3cccn4ccnc34)cc21,SPPAKYUTERNIAH-UHFFFAOYSA-N
rxn:2:147486:75829,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cccc(-c2cccn2C)c1,SHOZPJIMQTYCPU-UHFFFAOYSA-N
rxn:2:138879:97198,Cc1nc2c(NC(c3ccc(C4CC4)cc3)C(C)C)n[nH]c(=O)n2n1,DEFHLTBGFMHRGD-UHFFFAOYSA-N
rxn:2:77903:142228,CCc1c(CC2CCCC2)n[nH]c1NC1CCCc2ccc(OC)c(C)c21,QGNOJIHHGPHOOB-UHFFFAOYSA-N
rxn:2:157430:168032,O=Nc1c(NC2CCc3cc(-c4cccc5c4OCC5)ccc3C2)n(Cc2ccco2)c(=O)[nH]c1=O,NTIYPOCSHKXOCF-UHFFFAOYSA-N
rxn:2:146530:168542,CCCn1cc(-c2cc(C(C)Nc3cc(=O)[nH]c(Cc4ccccc4)n3)ccc2OC)cn1,CBJAROUFANHNPS-UHFFFAOYSA-N
rxn:2:153842:102251,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C1(c2ccccc2)CCOCC1,UNTXKNAAFMGLDU-UHFFFAOYSA-N
rxn:2:138879:170655,Cc1nc2c(NC(C)c3c[nH]c4ccc(-c5cc6cn[nH]c6cc5C)cc34)n[nH]c(=O)n2n1,FVAZZRCPBBKKQK-UHFFFAOYSA-N
rxn:2:134870:123709,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCc2ccc(N(C)C)cc21,OGIWKCSDPMQUAH-UHFFFAOYSA-N
rxn:2:153842:122866,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC23C(C)CCC3C)cc1,SYXIYANFVWBGPR-UHFFFAOYSA-N
rxn:2:94532:172608,Cc1ccc(-c2cccc3c2C(Nc2[nH]nc(CCC(C)C)c2C)CC3)c(C)c1,AWBBYAONDZLRLJ-UHFFFAOYSA-N
rxn:2:153842:83516,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)C(F)C2,BKGRJKKOTCKAJL-UHFFFAOYSA-N
rxn:2:153842:132750,Cc1ccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)(C)C)cc1C,LDUJSVVEOCJEDW-UHFFFAOYSA-N
rxn:2:157363:160214,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(c2ccc3cn(C)nc3c2)C2CC2)cc1C,LJYUSCIGOZRMIO-UHFFFAOYSA-N
rxn:2:73951:172845,COc1ccc(C(C)C)cc1-c1cc(C(C)Nc2cn[nH]c(=O)c2)c(C)o1,VUBFCHBRRGFILR-UHFFFAOYSA-N
rxn:2:138879:112249,CCc1cc(CC)c(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c(CC)c1,QNTVKHXVDLIWPW-UHFFFAOYSA-N
rxn:2:153842:118142,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2coc3c(C)cccc23)cc1,CZJDZWWJLHUFPI-UHFFFAOYSA-N
rxn:2:133962:172608,Cc1ccc(-c2cccc3c2C(Nc2[nH]nc(CC(C)C(C)(C)C)c2C)CC3)c(C)c1,OMQGGKAQRNNWDU-UHFFFAOYSA-N
rxn:2:79210:172608,CCc1c(C2CCCC2)n[nH]c1NC1CCc2cccc(-c3ccc(C)cc3C)c21,YUYJFYFNGNMHFT-UHFFFAOYSA-N
rxn:2:91847:148119,Cc1c(CC2CCCC2)n[nH]c1NC1c2c(ccc3ccccc23)CC1C,VCNXNVKONFURAZ-UHFFFAOYSA-N
rxn:2:138879:77666,Cc1nc2c(NC(C)c3ccccc3N3CCCCC3)n[nH]c(=O)n2n1,NUBJTITYYIOYQT-UHFFFAOYSA-N
rxn:2:73951:170141,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc2c(c1)OCCCO2,GCWORSSILIMCDE-UHFFFAOYSA-N
rxn:2:138879:169729,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(-c2cc3cc(OC)ccc3o2)cc1C,VRSNSGPBUYFNQL-UHFFFAOYSA-N
rxn:2:138879:153222,Cc1nc2c(NC(C)c3ccc(C)c(-c4cn(C)nc4C)c3)n[nH]c(=O)n2n1,CFTORDGRKDUIMI-UHFFFAOYSA-N
rxn:2:153842:91634,Cc1cc(=O)[nH]nc1-c1ccc(NC2C[C@]3(C(C)C)C[C@@H]3C2C)cc1,GEIPINFLDJKPLX-VYVLRTANSA-N
rxn:2:68063:85652,CCn1c(NC2CCC(Cc3ccc(OC)c(C)c3OC)CC2)n[nH]c1=O,PIEZFBZMILYLNX-UHFFFAOYSA-N
rxn:2:102223:107573,CCc1c(CC(C)C)n[nH]c1NC1CCCc2ccc(C(C)CC)cc21,GIPVMSXYYLFDPM-UHFFFAOYSA-N
rxn:2:111642:171533,CCc1nc(NC(C)c2ccc(C)c(-c3cc(C)c(OC)cc3C)c2)cc(=O)[nH]1,KAFDMUBFXBDSJR-UHFFFAOYSA-N
rxn:2:143189:171036,COc1c(-c2cccc(C3CC3)c2)cccc1C(C)Nc1nc2c(ncn2N=O)c(=O)[nH]1,HNIZERAIGKLRAK-UHFFFAOYSA-N
rxn:2:153842:142887,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)ccc3C2)cc1,NKZJNBPTSHPDKY-UHFFFAOYSA-N
rxn:2:157363:77135,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cn[nH]c3)cc2)cc1C,ZUIVNHBWGMQOCY-UHFFFAOYSA-N
rxn:2:70047:121548,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(N3CCCC3)cc21,OAGMCVNHMBDXLF-UHFFFAOYSA-N
rxn:2:138879:170201,COc1ccc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)cc1C,ZWZAKLAYXJMUDA-UHFFFAOYSA-N
rxn:2:141847:158141,CCC(Nn1cnnn1)c1cc2c(C)cc(=O)oc2c(C)c1OC,KNSFGUHTXBXEQO-UHFFFAOYSA-N
rxn:2:148520:149951,O=c1ccc(-c2ccc3c(c2)C(Nc2cc(-c4ccc5c(c4)CCO5)[nH]n2)CC3)n[nH]1,SDZJSNRQOACKNP-UHFFFAOYSA-N
rxn:2:121000:172608,Cc1ccc(-c2cccc3c2C(Nc2[nH]nc(C4CCCCCC4)c2C)CC3)c(C)c1,QTSFXZUCAOTIKS-UHFFFAOYSA-N
rxn:2:138879:172934,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2cnc3ccc(C)cc3c2)c1,VIWPBUBDKBZRCI-UHFFFAOYSA-N
rxn:2:102223:172608,CCc1c(CC(C)C)n[nH]c1NC1CCc2cccc(-c3ccc(C)cc3C)c21,CTXUTTYOFCASLP-UHFFFAOYSA-N
rxn:2:68063:169242,CCn1c(NC(C)c2ccc(C)c(-c3cc4cc(OC)ccc4[nH]3)c2)n[nH]c1=O,YZUPOVTXKWMWDR-UHFFFAOYSA-N
rxn:2:138879:171369,CCOc1ccc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)cc1C,PIZQKJRUZJKKOW-UHFFFAOYSA-N
rxn:2:134870:119956,CCc1c(C2CC3CCC2C3)n[nH]c1NC1c2ccccc2CCC1CC,XFVVIBRKVVNGQG-UHFFFAOYSA-N
rxn:2:68063:142269,CCn1c(NC(C)c2ccc(C)c(-c3ccc4cnn(C(C)=O)c4c3)c2)n[nH]c1=O,PUGZIVPGALYKJJ-UHFFFAOYSA-N
rxn:2:147486:133681,COc1cccc2c1C(Nc1cc(-c3ccc(=O)[nH]n3)ccc1C)CC2(C)C,PWVIBIICZCUKEE-UHFFFAOYSA-N
rxn:4:189227:227527,CCOc1ccc(F)c(-c2cc(F)c(C(=O)ON3C(=O)CCC3=O)c(F)c2)c1Cl,GZEBISPGFWNLNZ-UHFFFAOYSA-N
rxn:4:189208:227121,CC(C)(C)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(Cl)c1,LSGVYHDLNDSLFJ-UHFFFAOYSA-N
rxn:4:189208:225815,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(C3CC3)cc2C(F)(F)F)cc1Cl,JVKLTGYHTICKQW-UHFFFAOYSA-N
rxn:4:195985:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(F)ccc(F)c2-c2cnco2)c(F)c1Cl,DZRAIYBBBCFVKB-UHFFFAOYSA-N
rxn:4:205148:224302,CCn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C#N,MCFUOZISGKRHHG-UHFFFAOYSA-N
rxn:4:200106:228973,CCOC(=O)c1ccc(-c2c(Cl)cnc(F)c2F)c(C#N)c1[N+](=O)[O-],KFMWAYZBFOSEGJ-UHFFFAOYSA-N
rxn:4:176353:226043,COC(=O)Oc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1,KNXUHZRENHXNHM-UHFFFAOYSA-N
rxn:4:216453:227118,Cc1c(-c2cc(N=[N+]=[N-])ccc2Cl)cc(Cl)cc1C1CC1,PQKPGSXSGCEHSG-UHFFFAOYSA-N
rxn:4:220564:227571,CCOc1cc(F)c(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,WVNYPKDVWCHTFR-UHFFFAOYSA-N
rxn:4:201281:226340,CCCOc1ccnc(-c2cc(C#N)cc(C3CC3)c2Cl)c1C#N,BKKKCVCUYJMBAW-UHFFFAOYSA-N
rxn:4:220564:226852,COc1ncc(-c2n[nH]c([N+](=O)[O-])n2)cc1C(F)(F)F,JIMZICJYLQVKOM-UHFFFAOYSA-N
rxn:4:220564:226702,O=[N+]([O-])c1nc(-c2cnc(-c3ccco3)c(Cl)c2)n[nH]1,VYWQHALVGHCKGB-UHFFFAOYSA-N
rxn:4:204345:226710,CCOC(=O)c1cnc2cc(-c3ccc(F)c([Si](C)(C)C)c3F)cnc2c1Cl,QOLRHTOMXDWNBO-UHFFFAOYSA-N
rxn:4:212161:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc2c(cc1F)c(Cl)nn2C,HVKKTHFLSKESGM-UHFFFAOYSA-N
rxn:4:211650:228302,N#Cc1cc(-c2cc(F)c3[nH]c(Cl)nc3c2)cc(C#N)n1,AVEJJOSORAGACD-UHFFFAOYSA-N
rxn:4:220322:229281,N#Cc1cccc(-c2cc(-c3cnc(F)cn3)nc(Cl)n2)n1,CBWDQFNDZMIFPW-UHFFFAOYSA-N
rxn:4:217551:226493,COCCOc1ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(Cl)c1,KUFXBKYNUUFGEU-UHFFFAOYSA-N
rxn:4:188302:227111,COc1cc(-c2c(C)cc(C3CC3)cc2Cl)ccc1CC#N,WEKJSKJKDXNTHW-UHFFFAOYSA-N
rxn:4:217356:226489,O=[N+]([O-])c1cnc2c(-c3ccc(OCCCF)c(Cl)c3)cc(Cl)cn12,ZGMQVCKKZRPVMK-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:4:210381:228216,COc1ncnc2cc(-c3cncc(C4CC4)c3Cl)c(Cl)cc12,MFVDIKILULVGIP-UHFFFAOYSA-N
rxn:4:195979:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(Cl)c(F)c2-c2cnco2)c1F,BREHAOGQTCYSED-UHFFFAOYSA-N
rxn:4:209213:224302,CC(C)(C)n1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1F,NBTKKWBYMCNBJY-UHFFFAOYSA-N
rxn:4:218057:226355,COc1cc(Cl)c(-c2cc(Cl)cc3n[nH]nc23)cc1C1CC1,DEZWNQZNIKZIKP-UHFFFAOYSA-N
rxn:4:179281:226853,COc1ccc(Cl)c(-c2ccc(C)c(F)c2C(=O)C(F)F)c1[N+](=O)[O-],KPBWNEYTPVNKIT-UHFFFAOYSA-N
rxn:4:195006:228475,N#Cc1cc(Cl)c(-c2cccc([N+](=O)[O-])c2F)c(F)c1F,ORTWOTLISAPZKU-UHFFFAOYSA-N
rxn:4:208167:227798,O=[N+]([O-])c1cnc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1F,IXMLNMYKBJNYJC-UHFFFAOYSA-N
rxn:4:216372:228421,COc1cc(Cl)cc(-c2nc([N+](=O)[O-])c[nH]2)c1F,ROBQMWZPCVYPTR-UHFFFAOYSA-N
rxn:4:204345:226154,CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3OC)cnc2c1Cl,UEKLRAYEBJNXTQ-UHFFFAOYSA-N
rxn:4:197450:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)c3c(ccn3C(C)=O)c2)c1[N+](=O)[O-],VCNIONIXGPQACD-UHFFFAOYSA-N
rxn:4:181870:226854,COc1ccc(F)c(-c2ccc(F)c([Si](C)(C)C)c2Cl)c1[N+](=O)[O-],IIHXZRWOQLSHPD-UHFFFAOYSA-N
rxn:4:188249:228183,COCc1cc(-c2cc(Cl)cc(C#N)c2OC(C)=O)ccc1Cl,CXQGYKDIBXCHAJ-UHFFFAOYSA-N
rxn:4:189227:226154,COc1cc(C(C)(C)C)ccc1-c1cc(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1,JOVKQJJLUHNFAV-UHFFFAOYSA-N
rxn:4:195172:223920,CN(C(=O)c1ccc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)c(Cl)c1)C1CCCCC1,XCLGYLMHWVAMPA-UHFFFAOYSA-N
rxn:4:210458:222865,CCCCNC(=O)c1ccc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)cc1Cl,LYNANVIDVZRPMR-UHFFFAOYSA-N
rxn:4:210375:227111,CC(=O)c1c[nH]c2c(-c3c(C)cc(C4CC4)cc3Cl)cnc(Cl)c12,SNSZSIDLTTWMNQ-UHFFFAOYSA-N
rxn:4:199029:226043,COc1c(F)cc(Cl)c(-c2ccc3c(C)cncc3c2)c1[N+](=O)[O-],PBEQCKMSKDWOLC-UHFFFAOYSA-N
rxn:4:181865:226780,COc1c(F)cc(-c2ccc([Si](C)(C)C)c(F)c2Cl)c(OC)c1Cl,WWPBHUAZQNBWRF-UHFFFAOYSA-N
rxn:4:189208:228950,O=C(ON1C(=O)CCC1=O)c1ccc(-c2c(Cl)ccc(F)c2F)cc1Cl,LESTUYDYCZKJQY-UHFFFAOYSA-N
rxn:4:220564:225311,O=[N+]([O-])c1nc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)n[nH]1,YYECRKQJDQMOQR-UHFFFAOYSA-N
rxn:4:191767:226893,COc1ccc(-c2cc(Cl)c(C(F)(F)F)cc2F)c(Cl)c1[N+](=O)[O-],GGTFAWWWKZGPAA-UHFFFAOYSA-N
rxn:4:205248:224652,CCc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c(C#N)n1,UXACZAVLWXMVEV-UHFFFAOYSA-N
rxn:4:189216:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(F)c1,TWLDBZFQIJPCJO-UHFFFAOYSA-N
rxn:4:220296:227742,FC(F)(F)c1ccc(-c2ccc(Cc3nnn[nH]3)cc2)c(Cl)c1,VEBDRLNAQJUDCA-UHFFFAOYSA-N
rxn:4:217356:228618,CC(Cl)c1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1,RHEPULKKDMNZFK-UHFFFAOYSA-N
rxn:4:204345:223302,CCOC(=O)c1cnc2cc(-c3c(C)ccc4[nH]ccc34)cnc2c1Cl,XRIZBKNNHVQPJB-UHFFFAOYSA-N
rxn:4:186127:229060,CC(F)(F)COc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C#N)nc1,LRHPUUMBQPQYGM-UHFFFAOYSA-N
rxn:4:178768:223991,CC(C)(C)[Si](C)(C)Oc1c(F)cc(F)c(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c1F,RZFVNWYBQDOLAS-UHFFFAOYSA-N
rxn:4:204345:228614,CCOC(=O)c1cnc2cc(-c3cc(Cl)ccc3CC)cnc2c1Cl,YZMWKJODRFDNNO-UHFFFAOYSA-N
rxn:4:204345:228163,CCOC(=O)c1cnc2cc(-c3cc(OCC)ccc3Cl)cnc2c1Cl,JKZZGPXVMUDMBS-UHFFFAOYSA-N
rxn:4:176594:225386,CC(=O)COc1ccc(-c2cc(F)c(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1,FYSINHBVZWQUIA-UHFFFAOYSA-N
rxn:4:204345:227071,CCOC(=O)c1cnc2cc(-c3c(C)cc(COC)cc3C)cnc2c1Cl,JQLBYOLODDNLBV-UHFFFAOYSA-N
rxn:4:182550:226043,COc1c(F)cc(Cl)c(-c2cc(C)cc(F)c2Cl)c1[N+](=O)[O-],BJRNZKMDYZSINP-UHFFFAOYSA-N
rxn:4:218220:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc3[nH]n[n+]([O-])c3cc2F)cc(F)c1F,VCNJFFDZPSZHMP-UHFFFAOYSA-N
rxn:4:210460:227323,CCC(C)c1cc(-c2ccc(C)c3c(Cl)c(C#N)cnc23)cnc1Cl,GZTPUNMWVAVRPI-UHFFFAOYSA-N
rxn:4:178824:226043,COc1c(F)cc(Cl)c(-c2ccc(OC(C)=O)c(F)c2)c1[N+](=O)[O-],IYOMGSUTDKIWEQ-UHFFFAOYSA-N
rxn:4:182933:224302,CC1Oc2ccc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)cc2C1=O,KLQATWGZXCDSJC-UHFFFAOYSA-N
rxn:4:218079:225311,FC(F)(F)c1cc(-c2ccc(Cl)n3ncnc23)c(Cl)cc1C1CC1,QXSJJKIBUKWMJK-UHFFFAOYSA-N
rxn:4:195304:226043,COc1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(Cl)cn1,IHAJEHNAOHMCJS-UHFFFAOYSA-N
rxn:4:210270:223385,O=[N+]([O-])c1c(-c2cc(C=NO)ccc2Cl)ccc2c(Cl)nccc12,BFHUZXXOOOKVLA-UHFFFAOYSA-N
rxn:4:218132:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(Cl)ccc3nn[nH]c23)c(F)c1Cl,RQDZVCFVBQKHBA-UHFFFAOYSA-N
rxn:4:192508:224302,CC(C)c1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1[N+](=O)[O-],OFKAFELSPDIXCD-UHFFFAOYSA-N
rxn:4:210030:226336,N#Cc1cc(-c2ccc(Cl)c3c(C#N)nccc23)c(Cl)cc1C1CC1,DUBJJKGEBXOYOH-UHFFFAOYSA-N
rxn:4:205049:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2ccc(C(F)(F)F)c(C#N)n2)c1F,IMBDSTHOIVHQMK-UHFFFAOYSA-N
rxn:4:204345:228643,CCOC(=O)c1cnc2cc(-c3ccc(C)c(Cl)c3C)cnc2c1Cl,TXNSXPFOLRPWKF-UHFFFAOYSA-N
rxn:4:180979:227798,O=[N+]([O-])c1c(Cl)ccc(-c2cc([B-](F)(F)F)ccc2F)c1F,YSPCKANBEUKMTP-UHFFFAOYSA-N
rxn:4:204345:228017,CCOC(=O)c1cnc2cc(-c3cc(C4CC4)ccc3Cl)cnc2c1Cl,SSOMETZQWOSEGD-UHFFFAOYSA-N
rxn:4:217229:227111,Cc1cc(C2CC2)cc(Cl)c1-c1c[nH]c2cc(C#N)cnc12,ZMLHQRGVXXSCTK-UHFFFAOYSA-N
rxn:4:209233:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C3CCCO3)nn2)c1F,INGQFJIEIGNHNI-UHFFFAOYSA-N
rxn:4:188494:228836,COC(=O)c1c(F)cc(-c2cc(C)c(F)cc2Cl)c([N+](=O)[O-])c1F,WGTWXWHBXQPYBD-UHFFFAOYSA-N
rxn:4:178664:227798,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(OC(F)F)c(F)c2Cl)c1F,ZUUHXAOLBDHXNT-UHFFFAOYSA-N
rxn:4:207305:226043,COc1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c2ccnc(C#N)c2c1,QILOCOQTGJZYKE-UHFFFAOYSA-N
rxn:3:60338:808:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCF)nn3)c2)CC1,TYEPZZZFERMWOQ-UHFFFAOYSA-N
rxn:3:60338:32622:96508,Cc1cccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-OFVILXPXSA-N
rxn:3:60338:2123:82982,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)C1CC(C)(C)C1,RPRFMXNGGNMIFG-CFMCSPIPSA-N
rxn:3:60338:11684:91757,CCCCc1cn(-c2cc(C(=O)N[C@@H](C)c3ccc4occc4c3)ccc2C(F)(F)F)nn1,GIGNGFOYPOVLGF-HNNXBMFYSA-N
rxn:3:60580:881:96410,C=CC[C@@H](C(=O)N[C@H]1[C@@H]2CCCC[C@@H]21)n1cc(-c2cc(C)cc(F)c2)nn1,ISRZSCMSJVHXLO-KVPLUYHFSA-N
rxn:3:50803:32416:91016,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC4(C)Cc5ccccc54)cc3)nn2)C1,NGBPHBSFKOVDCQ-UHFFFAOYSA-N
rxn:3:50803:2123:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)CC1,MPTJSRXEYHKYOI-UHFFFAOYSA-N
rxn:3:50803:2758:84859,Cc1ccccc1COC(C)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,MAMOIEJRYZSUEB-UHFFFAOYSA-N
rxn:3:49156:38333:69112,COCC(C(=O)NCC1(C(C)C)COC1)n1cc(-c2cccc(F)c2)nn1,VCGCHYVJFXKOJX-UHFFFAOYSA-N
rxn:3:50803:23188:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,DFQADIGWMQCYGM-UHFFFAOYSA-N
rxn:3:49156:2266:71573,COCC(C(=O)NC1CC1(C)C(C)C)n1cc(-c2cc(F)c(F)cc2F)nn1,KDTFLDJKAXBVTN-UHFFFAOYSA-N
rxn:3:50803:23188:67644,Cc1ccccc1C(F)(F)CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,LXTPQDDBRQLUOJ-UHFFFAOYSA-N
rxn:3:50803:3205:113224,CC(NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)C1Cc2ccccc2C1,QYJBSRGIRYZDFZ-UHFFFAOYSA-N
rxn:3:50803:31361:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(C4CC(C#N)C4)nn3)cc2)CC1,ZFUPFYGLKNESDI-UHFFFAOYSA-N
rxn:3:60580:3075:129658,C=CC[C@@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2c(F)ccc(F)c2F)nn1,MSFTXGAWJOKVPJ-HNNXBMFYSA-N
rxn:3:50803:23188:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CC1,SAZFIXOPMRRBAN-UHFFFAOYSA-N
rxn:3:50803:23188:91016,CC1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)Cc2ccccc21,YPPJCXXSUGDEOR-UHFFFAOYSA-N
rxn:3:60338:2123:87418,CCc1ccccc1C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)C1CCC1,AULNITRDPUBYSM-UHFFFAOYSA-N
rxn:3:60338:1728:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(F)(F)C4)nn3)c2)CC1,ZKNQEKAFVCQHPO-UHFFFAOYSA-N
rxn:3:60582:38333:69105,C=CC[C@H](C(=O)NCC1(CC2CC2)CC1)n1cc(-c2cccc(F)c2)nn1,BCCGYKXYZZKLPI-LJQANCHMSA-N
rxn:3:50803:28725:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)cc2)CC1,ZFUPFYGLKNESDI-PUZFROQSSA-N
rxn:3:60338:11968:139449,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)c1ccc2c(c1)CCO2,BLEDUDFJYGPKPI-CQSZACIVSA-N
rxn:3:50803:23188:90730,CC(F)(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,QISJDOCYNYJMLZ-UHFFFAOYSA-N
rxn:3:60338:12104:133371,CCc1cn(-c2cc(C(=O)NCC3(c4cccc(C)c4C)CC3)ccc2C(F)(F)F)nn1,BTGOMAFWSRYJPY-UHFFFAOYSA-N
rxn:3:60338:2123:98091,Cc1ccc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCCC2)cc1,PILZNIKRXXZISD-UIDYPRJRSA-N
rxn:3:41420:23816:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(n4ccnn4)CCC3)nn2)c(C(F)(F)F)c1,HFWXSRFQEVFTEN-UHFFFAOYSA-N
rxn:3:60582:881:81540,C=CC[C@H](C(=O)N[C@H]1[C@@H](C)C1(C)C)n1cc(-c2cc(C)cc(F)c2)nn1,ORJNKKJSQSAKRP-XWIAVFTESA-N
rxn:3:50803:32416:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)CC1,QUZPGQXGDQPSFY-UHFFFAOYSA-N
rxn:3:60338:11968:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,INKCTLPTXRKCBA-UHFFFAOYSA-N
rxn:3:60580:2266:129658,C=CC[C@@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)c(F)cc2F)nn1,XGUBVPYQVFRVGB-KRWDZBQOSA-N
rxn:3:50803:23188:102957,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4(c5ccccc5)CCC4)cc3)nn2)CC(F)(F)C1,KVRKBOLEGFJFGY-UHFFFAOYSA-N
rxn:3:60338:11968:106973,CC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)c2ccccc2-c2ccccc21,OUQZPOJWKLMZBZ-UHFFFAOYSA-N
rxn:3:50803:23186:139505,CCC(CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)c1ccccc1C,WTBBZTYDUFLTKJ-MWRVEUOJSA-N
rxn:3:60580:38372:137406,C=CC[C@@H](C(=O)NC(C1CC1)C1(C)CC1)n1cc(-c2ccccc2F)nn1,NETMAQHTOAPCPV-OYKVQYDMSA-N
rxn:3:60582:881:87229,C=CC[C@H](C(=O)NC1CCC12CCC2)n1cc(-c2cc(C)cc(F)c2)nn1,DTQOLEBOUPYCOV-MRTLOADZSA-N
rxn:3:60338:2123:137343,Cc1ccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCCC2)cc1,PILZNIKRXXZISD-QBGQUKIHSA-N
rxn:3:60338:2123:93828,Cc1ccc(C)c([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCC2)c1,RNURJSLKBHIBIC-KUXBLMNESA-N
rxn:3:50803:23188:110076,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4(c5ccccc5)CC4)cc3)nn2)CC(F)(F)C1,MDDKCSKQAMVDBE-UHFFFAOYSA-N
rxn:3:49156:38333:96225,COCC(C(=O)NC1CC2CCC(C2)C1)n1cc(-c2cccc(F)c2)nn1,LQWNPFOHHCVULQ-UHFFFAOYSA-N
rxn:3:52965:1179:78789,Cn1cccc1-c1cn(CCC2CC2c2ccc(F)c(C(=O)NC34CCC5CC(CC(C5)C3)C4)c2F)nn1,FZUPWWGKKYHZSG-UHFFFAOYSA-N
rxn:3:50803:23188:101086,Cc1ccc(C2(CNC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)CC2)cc1,FBYMPXNPOMSCEL-UHFFFAOYSA-N
rxn:3:60582:2990:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(F)c(C)cc2F)nn1,LURMTEUVVGENBG-LWEYNCJUSA-N
rxn:3:50803:28725:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)cc1,CBVFIYLFZDZBKJ-KBPHPKMDSA-N
rxn:3:60582:3075:71719,C=CC[C@H](C(=O)NC1C(C)(C)C1(C)C)n1cc(-c2c(F)ccc(F)c2F)nn1,BCUQPYRLABGRCS-CQSZACIVSA-N
rxn:3:50803:23188:118365,N#CC1(Cc2cn(-c3ccc(C(=O)NCC(c4ccccc4)C4CC4)cc3)nn2)CC(F)(F)C1,YVGYUVCTWAKWHY-UHFFFAOYSA-N
rxn:3:50803:23188:124877,Cc1cccc(C(C)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c1,JUXNVAHDFISDQK-UHFFFAOYSA-N
rxn:3:60338:11684:119281,CCCCc1cn(-c2cc(C(=O)N[C@H](C)c3cccc4occc34)ccc2C(F)(F)F)nn1,KRCYAUXOTRYCCL-OAHLLOKOSA-N
rxn:3:60338:23193:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4(C(F)F)CCC4)nn3)c2)c(C)c1,OIQYRLAXMKNHSK-UHFFFAOYSA-N
rxn:3:60338:2582:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4(CF)CC4)nn3)c2)c(C)c1,JCRVLNPOMZPCDT-UHFFFAOYSA-N
rxn:3:50803:28725:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)cc1,VFVPERZFBNKKJK-JEGCRZOOSA-N
rxn:3:60338:3205:82644,O=C(NCC1(c2ccc3c(c2)OCO3)CC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,AXAOJSRFLLRFQW-UHFFFAOYSA-N
rxn:3:50803:6549:91016,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3(C)Cc4ccccc43)cc2)nn1,LBDGZLQLWTZNFT-UHFFFAOYSA-N
rxn:3:60338:32621:128265,Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)C2CCC(C)CC2)o1,MVEHCSSLCSKUJB-XUOOEHLESA-N
rxn:3:59820:12104:140697,CCc1cn(-c2cc(C(=O)N[C@@H](CCC(C)C)c3ccoc3)cc(C(F)(F)F)c2)nn1,HCNDEJIMFYWZIF-FQEVSTJZSA-N
rxn:3:50803:8716:140179,CC(CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)C(C)(C)C,RDHVNAXZAWNSJF-UHFFFAOYSA-N
rxn:3:49156:38333:69450,COCC(C(=O)NC1CC1(C)C1(C)CC1)n1cc(-c2cccc(F)c2)nn1,MRBBKKAPBUFRBG-UHFFFAOYSA-N
rxn:3:50803:39714:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1,PBLZIGXUGHTWNJ-UHFFFAOYSA-N
rxn:3:60338:11684:131980,CCCCc1cn(-c2cc(C(=O)NCC3(c4ccccc4C)CC3)ccc2C(F)(F)F)nn1,DWRLXHVLISJVBK-UHFFFAOYSA-N
rxn:3:59820:16865:88237,CC(C)(C)n1ncc(-c2cn(-c3cc(C(=O)NOC4CC4)cc(C(F)(F)F)c3)nn2)c1C1CCC1,DQKFZNWUPFFREX-UHFFFAOYSA-N
rxn:3:50803:23188:91850,Cc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,BTTQHSVZIKUTJE-UHFFFAOYSA-N
rxn:3:60582:38333:124880,C=CC[C@H](C(=O)NC1(C2CCCC2)CC1)n1cc(-c2cccc(F)c2)nn1,MCESADDRCACSJH-LJQANCHMSA-N
rxn:3:50803:1728:108359,CC1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)CCOc2ccccc21,WKJBOUQEMPGMGF-UHFFFAOYSA-N
rxn:3:60338:32621:118756,O=C(N[C@H](c1ccoc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,HHZLLKYZTIIIAK-VGSWGCGISA-N
rxn:3:41420:23623:88237,CC(c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1)n1ccnc1,KISLFCULLDJIQX-UHFFFAOYSA-N
rxn:3:50803:32416:127119,Cc1ccc(C)c(C(F)(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c1,VNGBGJMPNLGHKY-UHFFFAOYSA-N
rxn:3:60338:32621:127276,Cc1ccc([C@@H](CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)o1,BKRYMIWXZCVSGX-UYAOXDASSA-N
rxn:3:60582:38333:68417,C=CC[C@H](C(=O)N[C@H](c1ccoc1)C(C)CC)n1cc(-c2cccc(F)c2)nn1,WJFQRFCBAAZGMF-CGDWMNPFSA-N
rxn:3:60338:32621:141390,Cc1ccc([C@H](CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)o1,BKRYMIWXZCVSGX-QUCCMNQESA-N
rxn:3:59820:16867:142033,CONC(=O)c1cc(-n2cc(-c3cnn(CC(C)(C)C)c3C3CCC3)nn2)cc(C(F)(F)F)c1,QLNPFFDPXAYXPY-UHFFFAOYSA-N
rxn:3:60338:2123:137857,O=C(NC(c1ccco1)C1CCCCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,OCFPBUKEDFNKOH-UHFFFAOYSA-N
rxn:3:50803:32416:110076,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC4(c5ccccc5)CC4)cc3)nn2)C1,FRJTVQFIJXAUTK-UHFFFAOYSA-N
rxn:3:60338:11968:73250,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)c1ccc2c(c1)CCC2,BIOCQBRPQCRLPC-UHFFFAOYSA-N
rxn:3:50803:23188:136285,C[C@@]1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)C[C@H]1c1ccccc1,LJOFPSPDWNZWHF-UPVQGACJSA-N
rxn:3:43541:31278:142033,CONC(=O)c1ccc(C#CCn2cc(C34CCCN3CC(F)C4)nn2)c(C(F)(F)F)c1,VXPJJGKDXRZGQS-UHFFFAOYSA-N
rxn:5:196765:228865:223456,CCOc1cnc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)cn1,IAYTXNWQGFJZHE-UHFFFAOYSA-N
rxn:5:178712:223456:226320,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2(C#N)CC2)ccc1F,SFGPYJYNDNEHIP-UHFFFAOYSA-N
rxn:5:180677:223456:227985,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1ccc(F)c(C(C)C)c1,MDXHLQLEQSDPOP-UHFFFAOYSA-N
rxn:5:198636:227392:223456,O=c1ccc(-c2cc3cccc(-c4cncc(-n5cccc5)c4)c3cn2)n[nH]1,VFBVMVNLGRKTBL-UHFFFAOYSA-N
rxn:5:194936:223456:228529,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)CCO2,ZXBOYZMJWZTMPI-UHFFFAOYSA-N
rxn:5:199082:223456:225511,COc1cc(C)c2cc(-c3nc4cc(-c5ccc(=O)[nH]n5)ccc4cc3C)ccc2n1,PCOPBULFNYMCJH-UHFFFAOYSA-N
rxn:5:199272:223324:226077,COc1ccc2ccccc2c1-c1cc(C)nc2c(-c3cc(C)c4cn[nH]c4c3)cc(C)cc12,NFUTYLQCFVCJTO-UHFFFAOYSA-N
rxn:5:182635:223315:223456,Cc1ccc2[nH]ncc2c1-c1ccc(-c2ccc(=O)[nH]n2)c2occc12,BTJDKHXSWUWIJE-UHFFFAOYSA-N
rxn:5:195795:227036:223456,N#Cc1ccc(C2CC2)cc1-c1cnc(-c2ccc(=O)[nH]n2)cc1C1CC1,PPDYRMFWFKLPAH-UHFFFAOYSA-N
rxn:5:197453:223456:225851,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cc(F)cc(-n2ccnc2C)c1,DLMJJSUEJLRHKL-UHFFFAOYSA-N
rxn:5:180876:223456:227532,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OCC)c(F)c1F,ARBBADQCXNCSQF-UHFFFAOYSA-N
rxn:5:195790:223456:226924,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c(C)c(C2CC2)c1,VXZRXIRDTLHWRN-UHFFFAOYSA-N
rxn:5:198670:223373:223324,Cc1cc(-c2cccc3c(-c4c(F)ccc5[nH]ncc45)cncc23)cc2[nH]ncc12,JMASCVSNMBQIBT-UHFFFAOYSA-N
rxn:5:196788:228277:223456,COc1ccc(F)c(C)c1-c1cnc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1C,RKWXKJBPGLWXEY-UHFFFAOYSA-N
rxn:5:198542:226676:228757,COc1cnc(C)cc1-c1cc(-c2ccc(-n3cccn3)cc2F)c2[nH]ccc2c1,XUAWMWACTVUJIO-UHFFFAOYSA-N
rxn:5:182891:223343:227151,Cc1cc2cnn(C)c2cc1C1CCc2c(-c3ccc4c(c3)NC(=O)C4)cccc21,PNHXHGQRUJQIRG-UHFFFAOYSA-N
rxn:5:182638:228013:223456,O=c1ccc(-c2cc(-c3ccc(F)c(C4CC4)c3)c3occc3c2)n[nH]1,BBDUYVXFLICBDA-UHFFFAOYSA-N
rxn:5:182653:226320:223456,N#CC1(c2ccc(F)c(-c3coc4c(-c5ccc(=O)[nH]n5)cccc34)c2)CC1,BWDSZMIVTRPVJP-UHFFFAOYSA-N
rxn:5:197412:227058:223456,COc1ccc(C2CC2)cc1-c1cnc(-c2ccc(=O)[nH]n2)c2c(OC)cccc12,XFIVMXTZHMTQNO-UHFFFAOYSA-N
rxn:5:180881:223456:226133,C#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C2CC2)cc(C#N)c1C,AEQPZOJWGWDJPE-UHFFFAOYSA-N
rxn:5:179535:227281:223456,CC(C)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C(C)C)c1,LSTXGFLVHHTAPF-UHFFFAOYSA-N
rxn:5:191335:223456:227035,N#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C#N)cc(C2CC2)c1,BDDUCVCWLIMUSW-UHFFFAOYSA-N
rxn:5:179173:223456:227107,CO/C=C/c1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C)cc(C2CC2)c1F,HJWLBELXTHRGMV-ZHACJKMWSA-N
rxn:5:194934:227995:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C)cc(C)c1OC,PVGHVHMCYKCGRB-UHFFFAOYSA-N
rxn:5:194934:226134:223373,C#Cc1nc(-c2c(F)ccc3[nH]ncc23)ccc1-c1cc(C#N)cc(C2CC2)c1C,IGJGOHWFWDROBC-UHFFFAOYSA-N
rxn:5:176756:225851:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2ccnc2C)c1,HOBCIDFHTYMTNY-UHFFFAOYSA-N
rxn:5:194936:223456:226907,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc2c1CCC21CC1,MPSSJMBXWPVGEO-UHFFFAOYSA-N
rxn:5:178711:223456:225580,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-c2cnn(CC)c2)c1,IIIRRQJZYQXBOM-UHFFFAOYSA-N
rxn:5:188721:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ncc(-c3ccc(=O)[nH]n3)cc2OCC2CC2)c1,BPCHCEUMCVIAGH-UHFFFAOYSA-N
rxn:5:194934:227669:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c(F)c(OC)c1F,NNJQJPSMEQCITA-UHFFFAOYSA-N
rxn:5:198672:223456:228576,Cc1ccc(C#N)cc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,UCRSZUJFQXKLFE-UHFFFAOYSA-N
rxn:5:182641:223456:226924,Cc1cc(-c2ccc3c(-c4ccc(=O)[nH]n4)coc3c2)c(C)c(C2CC2)c1,MOEAFFZTNZBOKS-UHFFFAOYSA-N
rxn:5:194936:223456:228833,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc(C)c1F,WUYZITAVZNWFNZ-UHFFFAOYSA-N
rxn:5:194934:227828:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2CC2)c1C,IRFCUCFPESNKNR-UHFFFAOYSA-N
rxn:5:179173:223456:227117,CO/C=C/c1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C2CC2)cc(C)c1F,IXQOWYAMNZSNIT-ZHACJKMWSA-N
rxn:5:194934:227285:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C#N)cnc1C1CC1,LAVDCHRDQMYIKZ-UHFFFAOYSA-N
rxn:5:178712:223456:227416,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C2CCC2)c1,QXAJVJKHBMQKBB-UHFFFAOYSA-N
rxn:5:199076:228598:223324,COc1ccc(C)cc1-c1cnc(-c2cc(C)c3cn[nH]c3c2)c2ccc(C)cc12,FDXUSCKZMGFLNC-UHFFFAOYSA-N
rxn:5:188409:227826:223456,CC(C)(C)c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#CCON)c1,HFWQAQXIJHWWSJ-UHFFFAOYSA-N
rxn:5:195924:223456:227975,C[Si](C)(C)c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)c1,DHOBZVXDLUWVSI-UHFFFAOYSA-N
rxn:1:42053:17764,Cc1n[nH]c(N)c1C#CCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,HLVHGTLXXXHYRK-UHFFFAOYSA-N
rxn:1:62688:38537,NC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCOCC1,WWZHDLNQYJTIAT-UHFFFAOYSA-N
rxn:1:59109:28417,CC(I)Cc1cn(CCCCc2nc(Cl)ccc2O)nn1,ATLLPJBHANNXSS-UHFFFAOYSA-N
rxn:1:53562:4698,CC(O)(c1cn(Cc2ccc(Br)cc2I)nn1)C1CC1,SUDAEFGFYNXHDS-UHFFFAOYSA-N
rxn:1:62688:3474,CC(C)(NC(=O)C1CC1)c1cn(-c2cc(I)cc(I)c2I)nn1,CTLPTZYGRLCCKN-UHFFFAOYSA-N
rxn:1:45260:17748,O=C1Nc2c(I)cc(-c3cn(CCC#Cc4nc(Br)ccc4O)nn3)cc2C12CC2,SKQOLZPYNNABOL-UHFFFAOYSA-N
rxn:1:60111:12244,Brc1ccc(I)c(OCc2cn(I)nn2)c1,NYXQODLODRUVGE-UHFFFAOYSA-N
rxn:1:41907:28397,NC(CC1CCCC1)c1cn(-c2ccc(I)cc2Cl)nn1,YKNZLSOIXLTMSP-UHFFFAOYSA-N
rxn:1:57085:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(Br)cn4)nn3)cc21,VZZUXVZOKGWECK-UHFFFAOYSA-N
rxn:1:62588:23158,CCN1CCC(c2cn(C3CCCC3I)nn2)C1,KWPNYDYUVIJEFK-UHFFFAOYSA-N
rxn:1:62688:1135,O=[N+]([O-])c1cnc(Cl)nc1NCc1cn(-c2cc(I)cc(I)c2I)nn1,IHOKINLSQIJIQX-UHFFFAOYSA-N
rxn:1:41718:1582,NC(c1cn(-c2cc(Br)ccc2I)nn1)C1CC1,MPLJPDXEMXNSON-UHFFFAOYSA-N
rxn:1:57548:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(Cl)nc4N)nn3)cc21,MIUUUBMFGHRVLA-UHFFFAOYSA-N
rxn:1:57085:17760,O=C1Nc2c(I)cc(-c3cn(CCCc4cnc(Br)cn4)nn3)cc2C1C1CC1,XKMPJMRGIRGCCF-UHFFFAOYSA-N
rxn:1:62688:23328,O=C(Cl)c1cn(-c2cc(I)cc(I)c2I)nn1,UXWBLNHGKHZHMR-UHFFFAOYSA-N
rxn:1:62688:8527,CC(OC(C)(C)C)c1cn(-c2cc(I)cc(I)c2I)nn1,PIQSUNYCJRHLMM-UHFFFAOYSA-N
rxn:1:62688:12189,CO[C@@H]1CCC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,XUEVAJHYEGHQPQ-TVQRCGJNSA-N
rxn:1:61827:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(I)c(Br)c3)nn2)C1,DTKPEUMXMLTYRD-UHFFFAOYSA-N
rxn:1:43658:31313,O=c1ccc(-c2cn(CC#Cc3cc(Br)ccc3Br)nn2)n[nH]1,FCXFDJLCOIYRGN-UHFFFAOYSA-N
rxn:1:65438:39282,COCC(N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,XXXNRRCQICCZGU-UHFFFAOYSA-N
rxn:1:49437:8693,C[Si](C)(CCCI)c1cn(C2(CI)CCNCC2)nn1,POKHQPZFRZSORW-UHFFFAOYSA-N
rxn:1:62688:8720,O=C(O)CC1(CCc2cn(-c3cc(I)cc(I)c3I)nn2)N=N1,JVNAAYSWWKSQGQ-UHFFFAOYSA-N
rxn:1:42845:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4n[nH]c5ncnc(N)c45)nn3)cc21,VNYLNEYDCVTQTE-UHFFFAOYSA-N
rxn:1:62588:1598,C[Si](C)(C)OC(C#N)c1cn(C2CCCC2I)nn1,QZLATQRQSCNLPR-UHFFFAOYSA-N
rxn:1:59856:2788,C[C@@H]1CNC[C@H]1n1cc(-c2cc(Br)cc(Br)c2O)nn1,UTCPQPRFBRRKGS-JMCQJSRRSA-N
rxn:1:65748:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4ccc(O)nn4)nn3)cc21,JYWWOSHUFXQXKI-UHFFFAOYSA-N
rxn:1:62688:12010,CC(C)(C)C(O)c1cn(-c2cc(I)cc(I)c2I)nn1,OYOJTSHTOKTHKR-UHFFFAOYSA-N
rxn:1:59931:667,CC(=O)OC(CCCl)c1cn(-c2ccc(Br)c(Cl)c2Cl)nn1,VBVQMGKEBJQPRH-UHFFFAOYSA-N
rxn:1:62688:7114,BrCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)OCCO1,IQQPCWFPNYOUOX-UHFFFAOYSA-N
rxn:1:62688:28397,NC(CC1CCCC1)c1cn(-c2cc(I)cc(I)c2I)nn1,OXNJZXJOMFYCCB-UHFFFAOYSA-N
rxn:1:61827:27366,O=C(O)c1cncc(N2CC(c3cn(-c4ccc(I)c(Br)c4)nn3)CC2=O)n1,SBLVEMKZWYDHKT-UHFFFAOYSA-N
rxn:1:65632:31313,O=c1ccc(-c2cn([C@@H]3CCc4c(Cl)cccc43)nn2)n[nH]1,IKPDPNZKNGPXGE-CQSZACIVSA-N
rxn:1:65748:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4ccc(O)nn4)nn3)cc21,XUPKHPQNOBHTRS-UHFFFAOYSA-N
rxn:1:42376:3047,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(O)c(Br)c3)nn2)n1,YHZATCOAZCTPAE-UHFFFAOYSA-N
rxn:1:62688:28528,CC(CC1CNC1)c1cn(-c2cc(I)cc(I)c2I)nn1,KQWQCNVKMWQIAY-UHFFFAOYSA-N
rxn:1:62688:35142,O=C=NCc1cn(-c2cc(I)cc(I)c2I)nn1,WNWXUOKUBHHSCF-UHFFFAOYSA-N
rxn:1:64596:39290,CCC(C)(N)Cc1cn(Cc2ccccc2I)nn1,WDJVFAOJRZRGNN-UHFFFAOYSA-N
rxn:1:62688:3305,CC1CNCCC1C(=O)c1cn(-c2cc(I)cc(I)c2I)nn1,KPBVJARPWRMSFC-UHFFFAOYSA-N
rxn:1:59122:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCCc4cnc(O)cc4C)nn3)cc21,DIFHKEPQUYSWEO-UHFFFAOYSA-N
rxn:1:62688:12184,FC(F)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,GJXKBWALNXGAKS-UHFFFAOYSA-N
rxn:1:62688:27042,Nc1ncnc(Cl)c1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,JLXSTVORHNJQPK-UHFFFAOYSA-N
rxn:1:41718:39534,CC(C)C1(c2cn(-c3cc(Br)ccc3I)nn2)CC1,VXMARFJXUHJALL-UHFFFAOYSA-N
rxn:3:50803:23186:75251,Cc1ccccc1C1(C)CC1CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,JJVAUJICNQDNND-GLTLDTRRSA-N
rxn:3:50803:32416:72117,CC1(C#N)CC(c2cn(-c3ccc(C(=O)N[C@H]4C[C@@]45CCc4ccccc45)cc3)nn2)C1,MRMAQVUZICOWOZ-RVOAMONVSA-N
rxn:3:50803:32416:85602,CC1(C#N)CC(c2cn(-c3ccc(C(=O)N[C@@H]4C[C@]45CCc4ccccc45)cc3)nn2)C1,MRMAQVUZICOWOZ-WXCNWUKKSA-N
rxn:3:50803:1728:95698,CC1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)OCCc2ccccc21,KDTUGLXKXKVKTR-UHFFFAOYSA-N
rxn:3:50803:23188:109663,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)CC2)c1,LBLHJLYJJBHYRE-UHFFFAOYSA-N
rxn:3:50803:23188:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,SXXWOSYNKXCHDV-UHFFFAOYSA-N
rxn:3:50803:23186:114439,CC1(C)C(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)C1c1ccccc1,BTFPVGHSGJJWCI-VDVMUDLUSA-N
rxn:3:60580:3075:68867,C=CC[C@@H](C(=O)NC1(C)CCC(C)C1)n1cc(-c2c(F)ccc(F)c2F)nn1,UBXDBFFFQQSCKN-DBCMNUGHSA-N
rxn:3:50803:23188:80394,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4(Cc5ccccc5)CC4)cc3)nn2)CC(F)(F)C1,RZHFWLNWHNFSPK-UHFFFAOYSA-N
rxn:3:60580:2934:101457,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2ccc(F)c(F)c2F)nn1,SEKAFAPCMDIGLA-REWPJTCUSA-N
rxn:3:50803:23186:96235,CC(C)(CCNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)c1ccccc1,ITWZDSLGVIRVJR-RXVVDRJESA-N
rxn:3:50803:8716:84859,Cc1ccccc1COC(C)CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,YTRIELLVWVCBHR-UHFFFAOYSA-N
rxn:3:59820:39533:88237,CCC1(c2cn(-c3cc(C(=O)NOC4CC4)cc(C(F)(F)F)c3)nn2)CC1,JNRZOMAHXUFGIP-UHFFFAOYSA-N
rxn:3:50803:23188:86829,CC(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,WNLKCYBEGJBMMX-UHFFFAOYSA-N
rxn:3:50803:32416:122019,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c(C)c1,ZFCCOUKKCHUUIB-UHFFFAOYSA-N
rxn:3:50803:32622:78805,CC1(CNC(=O)c2ccc(-n3cc([C@H]4CCC(F)(F)C4)nn3)cc2)Cc2ccccc2C1,WWXQNGAGFMHCEC-FQEVSTJZSA-N
rxn:3:50803:32416:90730,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC(C)(F)c4ccccc4)cc3)nn2)C1,SGYDXRKTRAWRCM-UHFFFAOYSA-N
rxn:3:50803:12191:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)CC1,PWAGJOATZDNLIH-RBBKRZOGSA-N
rxn:3:50803:23186:95145,CC1(C)[C@@H](CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)[C@@H]1c1ccccc1,BTFPVGHSGJJWCI-ROQCDXFCSA-N
rxn:3:50803:23188:137510,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,NAYSWXJKRXOKAT-UHFFFAOYSA-N
rxn:3:60338:32621:113006,O=C(NC1CCCC12CCCCC2)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,YEHWPIYZPNIHPA-OQHSHRKDSA-N
rxn:3:50803:23188:133684,CC(C)(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,BFYNVERAKZIAAJ-UHFFFAOYSA-N
rxn:3:59820:2092:119221,Cc1cc(C)cc(C2(NC(=O)c3cc(-n4cc(C(C)C5CC5)nn4)cc(C(F)(F)F)c3)CCCCCC2)c1,YGIHFZZVRSIQKJ-UHFFFAOYSA-N
rxn:3:50803:23188:112813,Cc1ccc(C(C)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,YDVJIVUHEJTOOB-UHFFFAOYSA-N
rxn:3:50803:23188:87191,N#CC1(Cc2cn(-c3ccc(C(=O)NC4CC45CCc4ccccc45)cc3)nn2)CC(F)(F)C1,QJXUKIGFVXHBJA-UHFFFAOYSA-N
rxn:3:50803:1728:136285,C[C@@]1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)C[C@H]1c1ccccc1,WAABELJPNRUEAW-REWPJTCUSA-N
rxn:3:50803:23188:122019,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c(C)c1,DZTDRKUXWAHPEZ-UHFFFAOYSA-N
rxn:3:50803:23188:92992,CC(C)C1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CC1,AQWZFYKLSWIJCJ-UHFFFAOYSA-N
rxn:3:50803:32416:118843,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC4CC4(C)c4ccccc4)cc3)nn2)C1,RENAIARGOAPSHE-UHFFFAOYSA-N
rxn:3:50803:23188:71253,N#CC1(Cc2cn(-c3ccc(C(=O)NC4(C5(c6ccccc6)CC5)CC4)cc3)nn2)CC(F)(F)C1,OLFKXARHNQMGSC-UHFFFAOYSA-N
rxn:3:50803:23188:81765,COc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,KQKHNMNILMHGGI-UHFFFAOYSA-N
rxn:3:50803:6549:102139,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3(C)CC3c3ccccc3)cc2)nn1,JHZWWUUIDMWWRV-UHFFFAOYSA-N
rxn:3:50803:23188:85602,N#CC1(Cc2cn(-c3ccc(C(=O)N[C@@H]4C[C@]45CCc4ccccc45)cc3)nn2)CC(F)(F)C1,QJXUKIGFVXHBJA-RDGATRHJSA-N
rxn:3:50803:23188:117200,CC(C)C(C)(F)CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,MTKBNIUYEVMZND-UHFFFAOYSA-N
rxn:3:50803:23188:127107,C[C@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCC2,WCXGSJVEICCNMU-KRWDZBQOSA-N
rxn:3:50803:24137:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc2)CC1,AWUGKZCKRUVMTP-CTNGQTDRSA-N
rxn:3:42680:2092:113646,CCONC(=O)c1ccc(C#CCn2cc(C(C)C3CC3)nn2)cn1,HPQZKJLYZRSUER-UHFFFAOYSA-N
rxn:3:50803:6549:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,IVMAHUFFCPNVNU-UHFFFAOYSA-N
rxn:3:50803:23188:115210,CC1(c2ccccc2)CCC1NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,MWZXBBHUZUSLSW-UHFFFAOYSA-N
rxn:3:50803:32416:89998,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c1C,RLXNKNMIIVEIDI-UHFFFAOYSA-N
rxn:3:60340:2758:127758,Cc1cc(C(=O)NCC2(c3c(C)cccc3C)CC2)ccc1-n1cc(CC(F)F)nn1,SZYVFIZWENQREL-UHFFFAOYSA-N
rxn:3:60338:32416:139505,CCC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccccc1C,LUTCDZIWGNFVKM-UHFFFAOYSA-N
rxn:3:50803:23188:96073,Cc1ccccc1C(F)CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,NQKKNGSDACJOFD-UHFFFAOYSA-N
rxn:3:50803:8716:88966,Cc1ccccc1OC1(CNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)CC1,NOGKDEVEWYSYLG-UHFFFAOYSA-N
rxn:3:50803:23188:107813,CCC(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,HLPPGXPJSSMKBH-UHFFFAOYSA-N
rxn:3:50803:23188:73778,CC1(CCNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CCC1,FQLXFBCZQIZCPE-UHFFFAOYSA-N
rxn:3:50803:23188:129757,Cc1cccc2cc(CCNC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)oc12,WMJHBWDROIXHAU-UHFFFAOYSA-N
rxn:3:60582:38333:140913,C=CC[C@H](C(=O)NC1CCOC12CCCC2)n1cc(-c2cccc(F)c2)nn1,AVXFDFOYVNHJAA-MRTLOADZSA-N
rxn:3:59820:12191:69194,C[C@H](NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1)C1(c2ccccc2)CCCC1,ATPBCQVWSVSDNU-GKVQRAMASA-N
rxn:3:50803:6549:109663,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)CC2)c1,ZCMDBKZEEVYQNV-UHFFFAOYSA-N
rxn:3:60338:9305:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cc(F)ccc4F)nn3)c2)c(C)c1,GRRKTXABTXNAAB-UHFFFAOYSA-N
rxn:3:50803:32416:110958,CC1(C#N)CC(c2cn(-c3ccc(C(=O)N[C@@H]4C[C@@]45CCc4ccccc45)cc3)nn2)C1,MRMAQVUZICOWOZ-YSPNUWHFSA-N
rxn:3:50803:32621:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)CC1c1ccccc1,WURRUTOPXHUEIR-NZAJDZSASA-N
rxn:3:60580:2607:107329,C=CC[C@@H](C(=O)N[C@H](c1ccccc1)C1COC1)n1cc(-c2cccc(C=C)c2)nn1,RGEWNOIOKHOPER-BJKOFHAPSA-N
rxn:3:50803:39714:108458,N#CCCCc1cn(-c2ccc(C(=O)NCC3CC34Cc3ccccc3C4)cc2)nn1,KYWCALFLDIIHAJ-UHFFFAOYSA-N
rxn:3:50803:6549:89998,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c1C,SLUVJKNIGCEWDK-UHFFFAOYSA-N
rxn:3:59820:39535:119221,Cc1cc(C)cc(C2(NC(=O)c3cc(-n4cc(C5(C6CC6)CC5)nn4)cc(C(F)(F)F)c3)CCCCCC2)c1,KFALJPZNQFVMGH-UHFFFAOYSA-N
rxn:3:50803:23188:108594,Cc1cccc(C(C)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c1,PWWWWRLNBWBCOE-UHFFFAOYSA-N
rxn:3:50803:31361:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1,VFVPERZFBNKKJK-UHFFFAOYSA-N
rxn:3:60338:31578:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4(F)CCCCC4)nn3)c2)c(C)c1,RHQMAGUZCNQIAJ-UHFFFAOYSA-N
rxn:3:50803:6549:124877,Cc1cccc(C(C)(F)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c1,XHKAPKAFEAOYLT-UHFFFAOYSA-N
rxn:3:50803:23188:124543,CC(NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C(F)(F)c1ccccc1,HAJDAYOIRWSXNP-UHFFFAOYSA-N
rxn:3:50803:1728:88966,Cc1ccccc1OC1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)CC1,NWOREWKINBUGAL-UHFFFAOYSA-N
rxn:3:50803:32083:108359,C=C1CC(c2cn(-c3ccc(C(=O)NCC4(C)CCOc5ccccc54)cc3)nn2)C1,GNWFLSXLLXMYPO-UHFFFAOYSA-N
rxn:3:50803:31361:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1,CBVFIYLFZDZBKJ-UHFFFAOYSA-N
rxn:3:50803:23186:122831,Cc1ccccc1C(C)CCNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,PHSLKNMIQCNUON-MWRVEUOJSA-N
rxn:3:60338:32416:85583,CC1(C#N)CC(c2cn(-c3cc(C(=O)NC4(C5Cc6ccccc6C5)CC4)ccc3C(F)(F)F)nn2)C1,GXQSCFFIMHKCGP-UHFFFAOYSA-N
rxn:3:60338:3205:67069,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)c1ccoc1,DUFLOYWMJXXMPS-FQEVSTJZSA-N
rxn:3:50803:3205:91016,CC1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)Cc2ccccc21,CCWDMEMZBAQGDS-UHFFFAOYSA-N
rxn:3:43162:127:141403,CC(C)c1cc(C(C)C)c([C@@H](C)NC(=O)Cc2cc(C#CCn3cc(-c4ccc5nncn5n4)nn3)ccc2F)c(C(C)C)c1,SYKVFGGBOSCWMO-XMMPIXPASA-N
rxn:3:60338:12099:85583,CCCc1cn(-c2cc(C(=O)NC3(C4Cc5ccccc5C4)CC3)ccc2C(F)(F)F)nn1,ZAXCGCNWTRGQSF-UHFFFAOYSA-N
rxn:3:50803:32416:124877,Cc1cccc(C(C)(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c1,CMGVVWPYOFTXRY-UHFFFAOYSA-N
rxn:3:60638:23186:102139,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NCC1(C)CC1c1ccccc1,OSPUOTBYVDYETF-ANILUCBYSA-N
rxn:3:50803:32621:125167,CC1(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)CCc2ccccc2O1,MZUDVKUKBUVOTE-PHSANKKPSA-N
rxn:3:50803:23188:95173,C[C@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCO2,PDEQZNJPXZWLBD-INIZCTEOSA-N
rxn:3:50803:39714:109663,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(CCCC#N)nn4)cc3)CC2)c1,SIUNLYQVKNACLI-UHFFFAOYSA-N
rxn:3:50803:23188:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,RPALUYDGYUCOTJ-UHFFFAOYSA-N
rxn:3:50803:32416:86829,CC(CNC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1)c1ccccc1,RJWZLJNZVYBMRT-UHFFFAOYSA-N
rxn:3:50803:32416:126792,Cc1ccc(C(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)cc1C,PRPOPALCQVHYCZ-UHFFFAOYSA-N
rxn:3:50803:32622:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1,VFZCYENYWDJNPL-IYHNFFKESA-N
rxn:3:60338:927:133252,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NCC3(Cc4ccco4)CC3)ccc2C(F)(F)F)nn1,FAHLEMYSCQGYRF-UHFFFAOYSA-N
rxn:3:60338:12099:109663,CCCc1cn(-c2cc(C(=O)NCC3(c4cccc(C)c4)CC3)ccc2C(F)(F)F)nn1,UDTYXLIAAMFQAG-UHFFFAOYSA-N
rxn:3:43543:12229:142033,CONC(=O)c1cc(C#CCn2cc(C34CC(C3)C4)nn2)cc(C(F)(F)F)c1,BWKMDWALYMKSIC-UHFFFAOYSA-N
rxn:3:50803:11968:108359,CC1(CNC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)CCOc2ccccc21,PPSPSZIWTLRLEZ-UHFFFAOYSA-N
rxn:1:53562:39287,CN(Cc1cn(Cc2ccc(Br)cc2I)nn1)C1CC1,OCZIWMUUEFOSPF-UHFFFAOYSA-N
rxn:1:59992:8693,C[Si](C)(CCCI)c1cn([C@H]2CCC[C@H]2N)nn1,WVQZUVDQGJMMEG-MNOVXSKESA-N
rxn:1:62688:25677,Cc1ccnc(C)c1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,GOVVISJSVFOUJT-UHFFFAOYSA-N
rxn:1:62688:2320,CC(Nc1cc(C(=O)O)ncn1)c1cn(-c2cc(I)cc(I)c2I)nn1,HKKWFRQQVONGHB-UHFFFAOYSA-N
rxn:1:62688:11732,O=C1OCCN1CCc1cn(-c2cc(I)cc(I)c2I)nn1,WYBNYUAMOBHGPW-UHFFFAOYSA-N
rxn:1:49433:38450,O=C(NCc1cn(C2(CI)CNC2)nn1)C(F)(F)F,ILHGILIOKFMYKX-UHFFFAOYSA-N
rxn:1:57479:771,Clc1cncc(Cl)c1CCCn1cc(CCC2(CCI)N=N2)nn1,FJKKOLUSUKWISQ-UHFFFAOYSA-N
rxn:1:59909:6343,O=C(Cl)OC1(c2cn(-c3cc(Cl)c(Br)cc3Cl)nn2)CCCCCC1,ZBFYCMCJXSSPNB-UHFFFAOYSA-N
rxn:1:59879:23725,Cc1cc(Cl)cc(Br)c1-n1cc(C2CCN(N=O)C2)nn1,OTOILFFCAQCJCX-UHFFFAOYSA-N
rxn:1:62688:8553,C[Si](C)(CCCN)c1cn(-c2cc(I)cc(I)c2I)nn1,NWFYOUXUSWTTAG-UHFFFAOYSA-N
rxn:1:62688:23809,Ic1cc(I)c(I)c(-n2cc(C3(n4cncn4)CCOCC3)nn2)c1,UIDZKUKYXZVNIW-UHFFFAOYSA-N
rxn:1:62688:23839,Ic1cc(I)c(I)c(-n2cc(C3NCC4CCC43)nn2)c1,CLPXOXNGTMXIIA-UHFFFAOYSA-N
rxn:1:50513:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCCI)nn1,DOSLWVNDGIWCTE-UHFFFAOYSA-N
rxn:1:43756:6349,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3F)nn2)CCCC1,GFAQSIOHDWLJNT-UHFFFAOYSA-N
rxn:1:62688:9312,CC(C)(O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,VEPBJYQABGVOEV-UHFFFAOYSA-N
rxn:1:62688:6165,OCC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,HIJFAXDOEFAIIS-UHFFFAOYSA-N
rxn:1:62688:7096,N[C@H]1CC[C@@H](c2cn(-c3cc(I)cc(I)c3I)nn2)C1,ZAJTXXMNDXCOMZ-APPZFPTMSA-N
rxn:1:47483:3168,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(Br)cc(F)c3O)nn2)cc1Cl,BLCOZYZULGVSPQ-UHFFFAOYSA-N
rxn:1:62688:2035,NC1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,ZAJTXXMNDXCOMZ-UHFFFAOYSA-N
rxn:1:62688:26337,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1c(Br)cncc1Br,SDEQJHYWLMGDNV-UHFFFAOYSA-N
rxn:1:65438:7279,CC[C@H](N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,PDZFJFAPMVYISM-NSHDSACASA-N
rxn:1:62688:28698,CO[C@H]1CN[C@H](c2cn(-c3cc(I)cc(I)c3I)nn2)C1,RAAZZNVVTVTFTH-SCZZXKLOSA-N
rxn:1:65438:39287,CN(Cc1cn(Cc2ccc(I)c(Cl)c2)nn1)C1CC1,ACEHKCDDHYCQGU-UHFFFAOYSA-N
rxn:1:62688:39125,O=C(Cl)CCc1cn(-c2cc(I)cc(I)c2I)nn1,YQHMNSZYAMHOMW-UHFFFAOYSA-N
rxn:1:59847:771,ICCC1(CCc2cn([C@@H]3CCCCC[C@H]3I)nn2)N=N1,JTRLAEOVTNDWKW-CHWSQXEVSA-N
rxn:1:52330:2788,CC1OCCC1Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,IXQONGFLAUFKIA-UHFFFAOYSA-N
rxn:1:62314:846,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cn4cc(I)cn4)nn3)O[C@H]1C2,SZTZFSMUNGZXMG-ZJTBUFPUSA-N
rxn:1:62688:1589,NC(CC1CCOCC1)c1cn(-c2cc(I)cc(I)c2I)nn1,HVPJZPLCCFGGIB-UHFFFAOYSA-N
rxn:1:54846:8693,C[Si](C)(CCCI)c1cn(CC2CCCCN2)nn1,KEKVXMPZARRTKJ-UHFFFAOYSA-N
rxn:1:47492:3168,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(Br)cc(F)c3O)nn2)cc1Cl,KLQWQUJEMIKBQJ-UHFFFAOYSA-N
rxn:1:62688:2113,CC(N)(C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,IPDWBGXBITVZRE-UHFFFAOYSA-N
rxn:1:62688:8639,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC2(CCCC2)C1,YMOFVWKGTBOFSC-UHFFFAOYSA-N
rxn:1:41907:29989,OC1CCCC1c1cn(-c2ccc(I)cc2Cl)nn1,LAYKCIDKGHHFQS-UHFFFAOYSA-N
rxn:1:41711:5943,CC(Oc1cncc(C(=O)O)n1)c1cn(-c2ccc(I)cc2Br)nn1,LVRHTSBYLQYZMW-UHFFFAOYSA-N
rxn:1:62579:8693,CC(C)(N)Cn1cc([Si](C)(C)CCCI)nn1,IAJJOJVBECXDFX-UHFFFAOYSA-N
rxn:1:60111:29057,CC1(C)OB(C(F)=CCC(c2cn(I)nn2)C2CC2)OC1(C)C,SHDIMTHSYCRXSY-UHFFFAOYSA-N
rxn:1:62688:18501,Cc1cn(CC(=O)O)nc1-c1cn(-c2cc(I)cc(I)c2I)nn1,HWADODIZBAYYIS-UHFFFAOYSA-N
rxn:4:220686:226021,FC(F)(F)COc1ccc(Cl)cc1-c1ccc(-c2nn[nH]n2)cc1Cl,YRZMGEOMXAHUSD-UHFFFAOYSA-N
rxn:4:189227:229141,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2ccc(F)cc2Cl)cc1F,SRQQNGQIOSJKST-UHFFFAOYSA-N
rxn:4:196041:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)cc2C2=NOC(=O)C2)ccc1Cl,XMIAABZKMPXSQA-UHFFFAOYSA-N
rxn:4:204345:226326,CCOC(=O)c1cnc2cc(-c3cccc(C4(C#N)CC4)c3F)cnc2c1Cl,XMUMPISLVMOIII-UHFFFAOYSA-N
rxn:4:212259:223921,Cc1c(-c2ccc(C(=O)N(C)c3ccccc3)cc2Cl)ccc2c(Cl)ncnc12,HZUOPBUQOHCAPS-UHFFFAOYSA-N
rxn:4:204345:225857,CCOC(=O)c1cnc2cc(-c3cc(F)cc(-n4ccc(C)n4)c3)cnc2c1Cl,LFGZRMBEVRXUND-UHFFFAOYSA-N
rxn:4:195511:224302,CC(C)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)on1,GTWWIZRSRHUABV-UHFFFAOYSA-N
rxn:4:214418:227441,CCOC(=O)c1cnc(-c2cnc(C3CCC3)c(Cl)c2)nn1,PHHSRPSFZWCQSE-UHFFFAOYSA-N
rxn:4:217356:228645,Cc1cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(C)cc1Cl,OVXMGZDWRVEABO-UHFFFAOYSA-N
rxn:4:178658:227793,O=[N+]([O-])c1cc(-c2cc(F)c(OC(F)F)c(Cl)c2)c(F)cc1Cl,IQZCIIADVXFPDB-UHFFFAOYSA-N
rxn:4:188521:223385,CCCOc1ncc(Cl)cc1-c1cc(C=NO)ccc1Cl,OQYIDBPVNFYKNX-UHFFFAOYSA-N
rxn:4:204345:225862,CCOC(=O)c1cnc2cc(-c3cc(F)cc(-n4cc(C)cn4)c3)cnc2c1Cl,CPXYGMQINAJRTR-UHFFFAOYSA-N
rxn:4:221045:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cnc2n[nH]nc2c1C,ZTCBIQJXILDOQT-UHFFFAOYSA-N
rxn:4:210271:227101,Cc1cc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)c(Cl)cc1C1CC1,XSDGFQMHEULJOV-UHFFFAOYSA-N
rxn:4:188249:228924,COc1cc(-c2cc(Cl)cc(C#N)c2OC(C)=O)cc(Cl)n1,QWGJXHAWYKRNOM-UHFFFAOYSA-N
rxn:4:220837:226592,CC(C)Oc1cc(F)c(F)cc1-c1c[nH]c2ncnc(C#N)c12,SZKDXJWVMRHJNO-UHFFFAOYSA-N
rxn:4:179028:226043,COCc1c(F)ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,GMPDKAYISXRVBG-UHFFFAOYSA-N
rxn:4:191916:228216,COc1nc(OC)c(-c2cncc(C3CC3)c2Cl)cc1Cl,WMWNICIUYZXTAD-UHFFFAOYSA-N
rxn:4:210460:222865,CCCCNC(=O)c1ccc(-c2ccc(C)c3c(Cl)c(C#N)cnc23)cc1Cl,GVJWJULCAPXNNZ-UHFFFAOYSA-N
rxn:4:178314:226023,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c(OCC(F)F)c2F)ccc1Cl,DVQFNWRMUVWJDJ-UHFFFAOYSA-N
rxn:4:204345:226953,CCOC(=O)c1cnc2cc(-c3c(C)ccc4cccnc34)cnc2c1Cl,KIYDZCLTQBQKTM-UHFFFAOYSA-N
rxn:4:191633:227586,CCOc1ccc(Cl)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1F,AAGUVUUDUWPVTB-UHFFFAOYSA-N
rxn:4:204345:226952,CCOC(=O)c1cnc2cc(-c3ccc4cccnc4c3C)cnc2c1Cl,YLKBRRCSKWRYSW-UHFFFAOYSA-N
rxn:4:210455:222865,CCCCNC(=O)c1ccc(-c2cccc3c(Cl)c(C#N)c(C)nc23)cc1Cl,ARVOPZUCOAIDBE-UHFFFAOYSA-N
rxn:4:210362:227480,CCCOc1nccc(-c2cc(C)c3[nH]cc(C#N)c3c2)c1Cl,LBAYWKHDNQIRGC-UHFFFAOYSA-N
rxn:4:208145:227787,O=[N+]([O-])c1cnc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c(Cl)c1,GEFMWONAHWHTQT-UHFFFAOYSA-N
rxn:4:202904:226043,COc1c(F)cc(Cl)c(-c2cc(C(F)(F)F)cnc2CC#N)c1[N+](=O)[O-],OZWWMRLRNJOPRQ-UHFFFAOYSA-N
rxn:4:208147:226344,COc1cc(-c2c(Cl)cncc2[N+](=O)[O-])c(C2CC2)cc1Cl,FUPNENVHQNZWDP-UHFFFAOYSA-N
rxn:4:196882:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc(C2CC(=O)CC(=O)C2)nc1,ILVUSWCOTVSTMX-UHFFFAOYSA-N
rxn:4:210028:224985,N#Cc1cnc2c(-c3ccc(C4CC4)c(-n4cccn4)c3)cccc2c1Cl,ONJIQHZGFNGHCY-UHFFFAOYSA-N
rxn:4:209522:227110,Cc1cc(Cl)c(-c2ccc(C3CC(=O)CCO3)nn2)cc1C1CC1,VRUJXSHTYGAEEB-UHFFFAOYSA-N
rxn:4:218007:224620,CC(C)(C)[Si](C)(C)OCc1ccc(-c2cccc3[nH]nnc23)cn1,BJOYKMHHWNSDRB-UHFFFAOYSA-N
rxn:4:182838:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1cc2c(cc1Cl)C(=O)CC2,KDLJMNPEEVFNOW-UHFFFAOYSA-N
rxn:4:204345:225306,CCOC(=O)c1cnc2cc(-c3c(OC)cc(F)c([Si](C)(C)C)c3F)cnc2c1Cl,BTZQQBXMEALILH-UHFFFAOYSA-N
rxn:4:195168:226548,COC(=O)Cc1ccc(-c2c(Cl)ccc([N+](=O)[O-])c2F)c(Cl)c1,KOAARBIDRGBXKF-UHFFFAOYSA-N
rxn:4:198232:226043,COc1c(F)cc(Cl)c(-c2ccc(C)nc2Cl)c1[N+](=O)[O-],JXQAYWVBHYMXAU-UHFFFAOYSA-N
rxn:4:198667:226043,COc1c(F)cc(Cl)c(-c2cc3cccnc3cc2Cl)c1[N+](=O)[O-],NHSLSJZSXHYFSC-UHFFFAOYSA-N
rxn:4:189741:223324,Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3F)cc2Cl)cc2[nH]ncc12,WSQDXPRGIMZHKS-UHFFFAOYSA-N
rxn:4:189216:228951,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(Cl)c(F)c2F)cc1F,BWJLINDSIDLGLI-UHFFFAOYSA-N
rxn:4:196792:222872,COc1cc(C(=O)NC2CC2)ccc1-c1ccc(Cl)cc1N1CCOCC1=O,QYDOENDXGKLLDN-UHFFFAOYSA-N
rxn:4:192205:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C3COC3)c(C#N)c2)c1F,CVFPXBIQMTTXNR-UHFFFAOYSA-N
rxn:3:50803:23188:82644,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4(c5ccc6c(c5)OCO6)CC4)cc3)nn2)CC(F)(F)C1,CNYNFEFPPZKGQM-UHFFFAOYSA-N
rxn:3:50803:6549:136529,Cc1cccc(-c2ccccc2)c1NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,GCBXZGYGRRSKJE-UHFFFAOYSA-N
rxn:3:50803:12191:102957,O=C(NCC1(c2ccccc2)CCC1)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,UEMITFYOIPPFCN-FCHUYYIVSA-N
rxn:3:50803:2998:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(Cc4cc(F)cc(F)c4)nn3)cc2)CC1,CVTRHHDGXUOWPY-UHFFFAOYSA-N
rxn:3:50803:6549:127119,Cc1ccc(C)c(C(F)(F)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c1,BEYWOFIAMKNOHM-UHFFFAOYSA-N
rxn:3:60580:28655:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(C(F)F)ccc2F)nn1,DZQQDKASJFVCRD-KRWDZBQOSA-N
rxn:3:50803:8716:67547,CC(C)(C)C(C)(C)CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,MZHDQCLSQFRRAE-UHFFFAOYSA-N
rxn:3:60580:38333:111020,C=CC[C@@H](C(=O)NCC(OC)C1(C)CCCCC1)n1cc(-c2cccc(F)c2)nn1,OESMVJKBGFYHAB-BGERDNNASA-N
rxn:3:50803:12191:73472,CC1CC1(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1ccccc1,SQUHDWWVAMPSBS-AKOMOOGNSA-N
rxn:3:60582:2266:129658,C=CC[C@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2cc(F)c(F)cc2F)nn1,XGUBVPYQVFRVGB-QGZVFWFLSA-N
rxn:3:60338:38590:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cc(F)cc(F)c4)nn3)c2)c(C)c1,GHYKGVATCVGXBP-UHFFFAOYSA-N
rxn:3:50803:12191:133684,CC(C)(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1ccccc1,SCUZVXATICNKSA-LEWJYISDSA-N
rxn:3:60582:9305:95489,C=CC[C@H](C(=O)N[C@@H]1CC[C@@H]1C1CCC1)n1cc(-c2cc(F)ccc2F)nn1,SPMORJMDBIRUFI-XFQXTVEOSA-N
rxn:3:50803:32416:81269,CCc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)cc1,CJNVCOGIMCPQAP-UHFFFAOYSA-N
rxn:3:60338:38892:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4ccc(F)cc4F)nn3)c2)c(C)c1,CAHFYEXOAWJJSH-UHFFFAOYSA-N
rxn:3:50803:2123:78805,CC1(CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)Cc2ccccc2C1,WWXQNGAGFMHCEC-UHFFFAOYSA-N
rxn:3:41420:21278:113646,CCONC(=O)c1ccc(C=CCn2cc(C(C)(C)C)nn2)c(C(F)(F)F)c1,AYCFFOXBYCLWGM-UHFFFAOYSA-N
rxn:3:50803:3205:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,XMTOEPZSDOWZNR-UHFFFAOYSA-N
rxn:3:50803:23188:101534,CC(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)OCO2,QZBNFDCKPWIOQE-UHFFFAOYSA-N
rxn:3:50803:12191:100579,O=C(NCC1(c2ccccc2)CC(F)C1)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,RMWJZJRDOUEFEB-YOBWVJSLSA-N
rxn:3:50803:24137:69192,Cc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc2)c1,YYLPOMFIZWLCHD-RTWAWAEBSA-N
rxn:3:50803:12191:110080,Cc1cccc(C)c1C(F)(F)CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,DXQDMICCGDXUKF-VQTJNVASSA-N
rxn:3:60338:32622:105655,O=C(N[C@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,XLEASHBPTDLSAG-LVXARBLLSA-N
rxn:3:50803:6549:91850,Cc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)cc1,DSHVJQNQHHVYRB-UHFFFAOYSA-N
rxn:3:50803:6549:122019,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c(C)c1,QDZBXLWWXFKCSB-UHFFFAOYSA-N
rxn:3:50803:6549:139442,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)cc1C,OTWPKYPIGRSJRF-UHFFFAOYSA-N
rxn:3:60338:6155:101086,Cc1ccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(-c5nnn(C)n5)nn4)c3)CC2)cc1,PUJLVQYPPYEGFN-UHFFFAOYSA-N
rxn:3:50803:12191:102139,CC1(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)CC1c1ccccc1,UPPDZAKZHIMPII-SSGNBPMWSA-N
rxn:3:59820:2659:88237,CC(C)(F)C(C)(C)c1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,WRBGJMGFSLHBQS-UHFFFAOYSA-N
rxn:3:60638:23186:111056,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NC[C@@]1(C)C[C@H]1c1ccccc1,OSPUOTBYVDYETF-OPQSODGTSA-N
rxn:3:50803:32621:102957,O=C(NCC1(c2ccccc2)CCC1)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1,BXIYLEFYSDWROP-LJQANCHMSA-N
rxn:3:50803:6549:135234,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3CC3c3ccc4occc4c3)cc2)nn1,UFEJVVFNSJUUGW-UHFFFAOYSA-N
rxn:3:59820:12104:72357,CCc1cn(-c2cc(C(=O)N[C@H](CCC(C)C)c3ccoc3)cc(C(F)(F)F)c2)nn1,HCNDEJIMFYWZIF-HXUWFJFHSA-N
rxn:3:50803:6549:88303,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC(C)(C)CCc3ccccc3)cc2)nn1,NLTVQSYFQVUQMT-UHFFFAOYSA-N
rxn:3:60638:23186:136285,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NC[C@]1(C)C[C@H]1c1ccccc1,OSPUOTBYVDYETF-ZURQEGGNSA-N
rxn:3:50803:6549:110080,Cc1cccc(C)c1C(F)(F)CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,YBYBTKUZTCWNEC-UHFFFAOYSA-N
rxn:3:50803:6549:98620,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3CC3c3coc4ccccc34)cc2)nn1,RVYJNFGCWFVBLO-UHFFFAOYSA-N
rxn:3:60638:23186:111349,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NC[C@]1(C)CC1c1ccccc1,OSPUOTBYVDYETF-SAIFNPSRSA-N
rxn:3:47746:12092:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(CC(C)C)nn3)c(F)cc2c1=O,SJNOKVJJPIFYHO-UHFFFAOYSA-N
rxn:3:60338:2123:84859,Cc1ccccc1COC(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,JPCASINUJTZPOR-UHFFFAOYSA-N
rxn:4:196041:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)cc2C2=NOC(=O)C2)c1F,NJCNEKXSMCIZBJ-UHFFFAOYSA-N
rxn:4:196041:225206,Cc1cc(C2CC2)c(-c2ccc(F)cc2C2=NOC(=O)C2)cc1C(F)(F)F,IPNQBJZTSPRLBG-UHFFFAOYSA-N
rxn:4:194161:226043,COC(=O)c1cc2[nH]cc(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])c2cc1F,SEYWNMYNBIHBEB-UHFFFAOYSA-N
rxn:4:221062:224302,Cn1nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c2ncnc(Cl)c21,DHLSOCUSUCBPAD-UHFFFAOYSA-N
rxn:4:176563:226882,CCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)c(F)c2F)cc1Cl,XQTXWUIAONTHOW-UHFFFAOYSA-N
rxn:4:191594:224302,COc1c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(F)c(F)c1C#N,BKQYMVNPOFOADZ-UHFFFAOYSA-N
rxn:4:208454:226340,Cc1nc(Cl)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1[N+](=O)[O-],OFZBBCVLISKTLB-UHFFFAOYSA-N
rxn:4:218510:226043,COc1c(F)cc(Cl)c(-c2cn3nc(Cl)nc3c(C)c2C)c1[N+](=O)[O-],KBDBREORPHRGBR-UHFFFAOYSA-N
rxn:4:178801:226043,COc1c(F)cc(Cl)c(-c2ccc(OC(C)=O)cc2)c1[N+](=O)[O-],OAUNEICUYDOTOB-UHFFFAOYSA-N
rxn:4:187734:222469,CCOC(=O)c1cc(=O)c2cc(-c3ccc(C(=O)NCc4ccc(OC)cc4)cc3)cc([N+](=O)[O-])c2o1,QAFKQSVFZZXXEL-UHFFFAOYSA-N
rxn:4:191633:227555,CCOc1c(Cl)ccc(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1F,XYQCQXFBNPFVPV-UHFFFAOYSA-N
rxn:4:195924:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)c(-c3ccoc3)cn2)c1F,APWBQCOZPDUWOR-UHFFFAOYSA-N
rxn:4:204345:227036,CCOC(=O)c1cnc2cc(-c3cc(C4CC4)ccc3C#N)cnc2c1Cl,KSZFORZNRRXJCF-UHFFFAOYSA-N
rxn:4:196041:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)cc2C2=NOC(=O)C2)cc(F)c1F,FJXSDVYHTHZSKM-UHFFFAOYSA-N
rxn:4:220296:229043,Cc1ccc(Cl)cc1-c1ccc(Cc2nnn[nH]2)cc1,ZHKYPQKHTNNERJ-UHFFFAOYSA-N
rxn:4:217551:227502,Cc1cc(-c2cnc(OC(C)C)c(Cl)c2)c2ncc([N+](=O)[O-])n2c1,PYCUVHYNIYLYSD-UHFFFAOYSA-N
rxn:4:191809:224302,COc1cc(C(F)(F)F)cnc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,NDPVNDIUPPXSGK-UHFFFAOYSA-N
rxn:4:188086:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(OC(F)F)c(C#N)c2)c1F,LPTARAOQFHOYCC-UHFFFAOYSA-N
rxn:4:208111:222683,COc1ccc(CNc2ncc(-c3cnc(OC)[nH]3)cn2)cc1,IHTBMVBLVMWRCZ-UHFFFAOYSA-N
rxn:4:176594:226043,COc1c(F)cc(Cl)c(-c2ccc(OCC(C)=O)cc2Cl)c1[N+](=O)[O-],IXIWMIDFZHXISP-UHFFFAOYSA-N
rxn:4:218432:223991,Cn1cc(-c2c(F)cc(F)c(O[Si](C)(C)C(C)(C)C)c2F)c2ncnc(Cl)c21,YLSWXEXHOQYBAJ-UHFFFAOYSA-N
rxn:4:210458:227999,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(C(C)C)cc1F,FMLKYEATWRWNKW-UHFFFAOYSA-N
rxn:4:191683:226853,CCOc1ccc(Cl)nc1-c1c(Cl)ccc(OC)c1[N+](=O)[O-],TXPWQSXGFGEETE-UHFFFAOYSA-N
rxn:4:191374:226043,COc1c(F)cc(Cl)c(-c2cc(F)cc(F)c2CC#N)c1[N+](=O)[O-],MUSQGODFECBBQI-UHFFFAOYSA-N
rxn:4:217356:225559,O=[N+]([O-])c1cnc2c(-c3ccc(OCC4CCOC4)cc3)cc(Cl)cn12,QSCLQRUQLWDCPA-UHFFFAOYSA-N
rxn:4:201252:228409,COC(=O)c1c(C#N)ccc(-c2c(F)ccc(OC)c2Cl)c1[N+](=O)[O-],YHKQUYYBTNMECC-UHFFFAOYSA-N
rxn:4:182019:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(C2CC(=O)CC(=O)C2)cc1,LPIMEGBJVAJLAP-UHFFFAOYSA-N
rxn:4:218139:223991,CC(C)(C)[Si](C)(C)Oc1c(F)cc(F)c(-c2cc3nn[nH]c3cc2Cl)c1F,WPROQVVRPAOULS-UHFFFAOYSA-N
rxn:4:211853:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c3c(Cl)ncnc23)c1F,WYGFAWYBBZAISS-UHFFFAOYSA-N
rxn:4:181428:224302,COc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c(C)c1Cl,WBZSVUWTAXXLQA-UHFFFAOYSA-N
rxn:4:210086:226154,COc1cc(C(C)(C)C)ccc1-c1cc(Cl)c2ccnc(C#N)c2c1,FNSANNGGPOITCY-UHFFFAOYSA-N
rxn:4:195996:222962,CCCCNC(=O)c1ccc(-c2ccc(-c3cnco3)c(F)c2F)cc1,TXQQCBSDZBFYSH-UHFFFAOYSA-N
rxn:4:189208:228942,O=C(ON1C(=O)CCC1=O)c1ccc(-c2c(F)cc(Cl)cc2F)cc1Cl,ZVGXXPOLBZIAFU-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:4:216453:227107,Cc1cc(-c2cc(N=[N+]=[N-])ccc2Cl)c(F)c(C2CC2)c1,NIOLJDGHKNGVTN-UHFFFAOYSA-N
rxn:4:215473:225127,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(C)c(F)c(OCC(C)C)c1F,KYSGONUKGUWTKG-UHFFFAOYSA-N
rxn:4:204345:225824,CCOC(=O)c1cnc2cc(-c3cc(C4CC4)cc(C(F)(F)F)c3)cnc2c1Cl,ACAMDVXDUXTCSB-UHFFFAOYSA-N
rxn:4:188371:223921,COc1c(CC#N)ccc(-c2ccc(C(=O)N(C)c3ccccc3)cc2Cl)c1Cl,MOLPTIACLMPQJT-UHFFFAOYSA-N
rxn:4:196041:227742,O=C1CC(c2cc(F)ccc2-c2ccc(C(F)(F)F)cc2Cl)=NO1,KRIZQWOOHMQLJH-UHFFFAOYSA-N
rxn:4:211563:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc3[nH]ncc3cc2F)c1Cl,ILLQMPLGMBUBBV-UHFFFAOYSA-N
rxn:4:189208:228948,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cc(Cl)c(F)cc2F)cc1Cl,CBAKWIXIMONQTJ-UHFFFAOYSA-N
rxn:4:188494:228822,COC(=O)c1c(F)cc(-c2c(Cl)ccc(C)c2F)c([N+](=O)[O-])c1F,BEKGGSGANRYPLK-UHFFFAOYSA-N
rxn:4:188744:227115,COc1cc(-c2cc(C)c(C3CC3)cc2F)ccc1C=C[N+](=O)[O-],QXVMCSFCWZUEBC-UHFFFAOYSA-N
rxn:4:205115:225815,COc1cc(C#N)ncc1-c1ccc(C2CC2)cc1C(F)(F)F,CHUUZKFQWJQVIY-UHFFFAOYSA-N
rxn:4:202849:227229,CCOc1cc(-c2cc(C(=O)OC)[nH]c2C#N)ccc1C#N,ROEAWNUQVGDPBR-UHFFFAOYSA-N
rxn:4:181848:226780,COc1c(F)cc(-c2cccc([Si](C)(C)C)c2Cl)c(OC)c1Cl,MRKVGSOPYMMVRQ-UHFFFAOYSA-N
rxn:5:198685:228606:223456,CCc1ccc(F)c(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c1,WQWFQFRSOJCXHC-UHFFFAOYSA-N
rxn:5:181062:226710:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c([Si](C)(C)C)c1F,ONEDCJGIXYENBE-UHFFFAOYSA-N
rxn:5:180876:223456:226431,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCCC2)c(F)c1,BBELOORQRBOVQI-UHFFFAOYSA-N
rxn:5:180876:223248:227997,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc(C2CC2)ccc1F,ZIEXLZNAUAVKGO-UHFFFAOYSA-N
rxn:5:199055:228271:223456,COc1cc(C)c(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2)cc1F,UWXMJWRKCDXYIL-UHFFFAOYSA-N
rxn:5:180876:223456:227988,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2CC2)c1F,LLHWENFADMWFGW-UHFFFAOYSA-N
rxn:5:180876:223456:227827,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)ccc1C,PMDSIWNDUWGCDJ-UHFFFAOYSA-N
rxn:5:179538:223456:225841,Cc1cn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OC(C)C)c2)cn1,OYDKQYZNLAHRLB-UHFFFAOYSA-N
rxn:5:180876:223456:226836,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cn(C(C)C)nc1C(F)(F)F,SPTDJLPSDMKZNX-UHFFFAOYSA-N
rxn:5:180880:226836:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1,ZTGJFSCPWOZPEA-UHFFFAOYSA-N
rxn:5:195464:228593:227447,Cc1cc(-c2ccncc2C2CC2)c(C#N)c(-c2c(F)ccc(C3CC3)c2F)c1,XKCBPDJEXROARU-UHFFFAOYSA-N
rxn:5:199092:226206:223324,COc1cc2c(-c3cc(C)cc4c(-c5cc(C)c6cn[nH]c6c5)ccnc34)cccc2cn1,WAOFLZPRAPCLNI-UHFFFAOYSA-N
rxn:5:198444:227034:228099,CCN(C)c1cncc(-c2ccnc3occ(-c4c(C#N)cccc4C4CC4)c23)c1,WTSDBUOKKWRXER-UHFFFAOYSA-N
rxn:5:182891:223324:226941,Cc1cc2c(C3CCc4c(-c5cc(C)c6cn[nH]c6c5)cccc43)cccc2cn1,UJFBWLRSMBQWPK-UHFFFAOYSA-N
rxn:5:199058:223324:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3cc(C)c4cn[nH]c4c3)c(C)ccc12,VSCSITIEQSKVBV-UHFFFAOYSA-N
rxn:5:199272:223365:226077,COc1ccc2ccccc2c1-c1cc(C)nc2c(-c3cc4[nH]ncc4cc3F)cc(C)cc12,LRJYQRRFAHVKDO-UHFFFAOYSA-N
rxn:5:195924:223456:226434,O=c1ccc(-c2cc(-c3cc(F)cc(-n4cccc4)c3)c(-c3ccoc3)cn2)n[nH]1,SARWMRNZVBPCAT-UHFFFAOYSA-N
rxn:5:199056:223324:226077,COc1ccc2ccccc2c1-c1cc(C)nc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,JVHXZZWBYALXIS-UHFFFAOYSA-N
rxn:5:194934:227408:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CCC2)ncc1F,CFPRHNMGEBUFMC-UHFFFAOYSA-N
rxn:5:199272:223369:226077,COc1ccc2ccccc2c1-c1cc(C)nc2c(-c3cc(F)c4cn[nH]c4c3)cc(C)cc12,YXIOQMOUQVWYDF-UHFFFAOYSA-N
rxn:5:195525:225821:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1ccc(C2CC2)c(C(F)(F)F)c1,PPCYSQRUKNSBEN-UHFFFAOYSA-N
rxn:5:188721:226349:223456,CC(C)(C)Oc1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)c1,BQLDKPCXEBZGOK-UHFFFAOYSA-N
rxn:5:196765:228207:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cc(C2CC2)cnc1F,UUUPOWMYOOWHGX-UHFFFAOYSA-N
rxn:5:182891:223324:226931,Cc1ccc2ncccc2c1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,NEBDSCLDFIRUDU-UHFFFAOYSA-N
rxn:5:181411:225463:223456,Cc1ccccc1-c1cncc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)c1,PFUGTBDFYWVUKS-UHFFFAOYSA-N
rxn:5:198248:226398:227034,Cc1nccc(-c2cccc(-n3ccnc3C)c2)c1-c1c(C#N)cccc1C1CC1,SWKKIMPQTKAOFK-UHFFFAOYSA-N
rxn:5:179175:223456:227985,CO/C=C/c1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(C(C)C)c1,SIRYEJLYXHZELQ-ZHACJKMWSA-N
rxn:5:194936:223456:228358,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2ccoc2)c1,JZDIMROQTQCUAV-UHFFFAOYSA-N
rxn:5:188721:226398:223456,Cc1nccn1-c1cccc(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)c1,AIXBGVXUAJFOHE-UHFFFAOYSA-N
rxn:5:194936:223456:226342,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C(=O)OC)c(C)c1,TUGNZFDXOQQMBN-UHFFFAOYSA-N
rxn:5:182891:223456:226921,Cc1cc(C)c(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)cc1C1CC1,NZDTXXFIIAQDSP-UHFFFAOYSA-N
rxn:5:196788:227355:223456,CCOc1ccc(C)c(F)c1-c1cnc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1C,OZYPWXTXDQPHBM-UHFFFAOYSA-N
rxn:5:197414:226183:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3cnccc3C3CCCCC3)c12,BTSPKRLQVHXLKE-UHFFFAOYSA-N
rxn:5:181957:223394:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cccc3cc[nH]c23)cc1,PJYRLJMJFSNHPN-UHFFFAOYSA-N
rxn:5:181281:223456:227035,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,CNTCHZXGCAQZLU-UHFFFAOYSA-N
rxn:5:182891:223324:227146,Cc1cc(-c2cccc3c2CCC3c2ccc3c(cnn3C)c2C)cc2[nH]ncc12,SGDLQBPSVZMXPY-UHFFFAOYSA-N
rxn:5:188721:225602:223456,N#CC1(c2ccc(F)c(-c3cnc(-c4ccc(=O)[nH]n4)c(OCC4CC4)c3)c2)CCC1,HQKJLLIYOICRBA-UHFFFAOYSA-N
rxn:5:198636:228012:223456,O=c1ccc(-c2cc3cccc(-c4cccc(F)c4C4CC4)c3cn2)n[nH]1,BWRZKYKFGQQDPK-UHFFFAOYSA-N
rxn:5:178616:226676:223335,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2c(F)ccc3[nH]ccc23)o1,DOGRQGRNLSLGBM-UHFFFAOYSA-N
rxn:5:198636:228131:223456,N#CCc1cc(F)cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,NLWIUWMJWVQUKM-UHFFFAOYSA-N
rxn:1:62688:1085,NNC(=O)CCc1cn(-c2cc(I)cc(I)c2I)nn1,DWJQRIDWMIYXHO-UHFFFAOYSA-N
rxn:1:53562:39367,CNC(C)c1cn(Cc2ccc(Br)cc2I)nn1,BZVDTSUACJVMFD-UHFFFAOYSA-N
rxn:1:62688:26942,Nc1nc(Br)cnc1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,HRDMJIVACUZNHN-UHFFFAOYSA-N
rxn:1:60111:38363,N#Cc1ccc(-c2cn(I)nn2)cn1,GYZLWGGNZIHFMW-UHFFFAOYSA-N
rxn:1:42845:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4n[nH]c5ncnc(N)c45)nn3)cc21,WYNPIIBZQYWFNT-UHFFFAOYSA-N
rxn:1:62588:2892,Brc1ccccc1C1(c2cn(C3CCCC3I)nn2)CC1,HULFETQPPUATGU-UHFFFAOYSA-N
rxn:1:62688:26402,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1c(Cl)ncnc1Cl,HQQPGYKERGNYMT-UHFFFAOYSA-N
rxn:1:62688:31786,NC(CCO)c1cn(-c2cc(I)cc(I)c2I)nn1,OGAHGCWZMNRGCM-UHFFFAOYSA-N
rxn:1:62688:28204,C=C1CN2CCCC2(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,LLWWUBRKNFTFQI-UHFFFAOYSA-N
rxn:1:62688:2196,CN1CCCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,XMGVSTRNGQGIMV-UHFFFAOYSA-N
rxn:1:40717:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4n[nH]c5ncnc(N)c45)nn3)cc21,OYGILRYXTQJWSR-UHFFFAOYSA-N
rxn:1:62688:7028,OCC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)CC(F)(F)F,JVELIDBHQNGVCQ-UHFFFAOYSA-N
rxn:1:41711:5582,Brc1cc(I)ccc1-n1cc(C2(Oc3cccc(I)c3)CCCC2)nn1,AKBMKXMRICFFKM-UHFFFAOYSA-N
rxn:1:41718:17576,CCc1cc(-c2cn(-c3cc(Br)ccc3I)nn2)nn1C(C)C(C)(C)C,LBEOZNIPCVJAQS-UHFFFAOYSA-N
rxn:1:62688:11837,CC(O)C(C)CCc1cn(-c2cc(I)cc(I)c2I)nn1,AWPGSQOZARUOTJ-UHFFFAOYSA-N
rxn:1:62688:1511,CC(Nc1ccc(Cl)c(C(=O)O)n1)c1cn(-c2cc(I)cc(I)c2I)nn1,UNEWLKZKZJESHH-UHFFFAOYSA-N
rxn:1:59825:8693,C[Si](C)(CCCI)c1cn(C[C@H]2CCC[C@H]2N)nn1,URBRGXXLOVUEHQ-VXGBXAGGSA-N
rxn:1:62688:3150,CN1CCCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,DUKJGJKAZYXAJS-UHFFFAOYSA-N
rxn:1:61813:6349,O=C(Cl)OC1(c2cn(-c3ncc(Br)cc3Cl)nn2)CCCC1,XJPSPRJIGITGBT-UHFFFAOYSA-N
rxn:1:62688:12168,COC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCNCC1,CGHCIONCQRISGH-UHFFFAOYSA-N
rxn:1:62688:38559,Ic1cc(I)c(I)c(-n2cc(Cn3ccnn3)nn2)c1,MQLOZXSUEVPFTM-UHFFFAOYSA-N
rxn:1:62688:2030,NC(CC1CCOC1)c1cn(-c2cc(I)cc(I)c2I)nn1,ZOZDRNWHZBHYFU-UHFFFAOYSA-N
rxn:1:62688:39110,OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)COC1,VVGUEVOHOBEXBC-UHFFFAOYSA-N
rxn:1:62688:12181,CCC(C)(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)F,UXYYZAABQJUTDV-UHFFFAOYSA-N
rxn:1:62688:7341,Oc1nc(Br)ccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,VMTXFUSELHJBGQ-UHFFFAOYSA-N
rxn:1:53562:23228,N[C@@H](c1cn(Cc2ccc(Br)cc2I)nn1)C1CCC1,WITZSZXNOSZIPP-CQSZACIVSA-N
rxn:1:62688:11807,OCC12CCC(c3cn(-c4cc(I)cc(I)c4I)nn3)(CC1)C2,UUXQZWJUFUCPHC-UHFFFAOYSA-N
rxn:1:65134:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(Br)cc3Cl)nn2)C1,POIIAHDEJJMPFF-UHFFFAOYSA-N
rxn:1:62688:1915,OCC1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,BZXBGKCPSOUUBT-UHFFFAOYSA-N
rxn:1:62688:28393,NCC(CC1CC1)c1cn(-c2cc(I)cc(I)c2I)nn1,IBMLLCJUVAIULC-UHFFFAOYSA-N
rxn:1:51009:2763,Oc1c(Br)cc(Cl)cc1-c1cn(-c2nc[nH]n2)nn1,PEGJJFPJBUCKAZ-UHFFFAOYSA-N
rxn:1:62688:18649,CCc1nn(CC(=O)O)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,WVKDDRDJNYIJEJ-UHFFFAOYSA-N
rxn:1:62688:2478,O=CC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC2CCC1O2,NDFAXHKFJVXEBY-UHFFFAOYSA-N
rxn:1:62688:20729,Clc1ncn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c1Cl,ONMLVZRMKCLIHM-UHFFFAOYSA-N
rxn:1:60111:880,Cc1ccc(-c2cn(I)nn2)o1,AUOIFTBHLYKCPM-UHFFFAOYSA-N
rxn:1:62688:2121,CC(C)(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,LRXXCYLORSKUQR-UHFFFAOYSA-N
rxn:1:62688:23808,Ic1cc(I)c(I)c(-n2cc(C3(n4cncn4)CCCC3)nn2)c1,MWUITRIFJVQVQJ-UHFFFAOYSA-N
rxn:1:47486:3101,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(F)c(Br)c3F)nn2)c(Cl)c1Cl,AATFRTMFXCYWHX-UHFFFAOYSA-N
rxn:1:62688:2088,CCCC(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,YLPHKLBVKURXJA-UHFFFAOYSA-N
rxn:1:62688:6505,Oc1cnn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c1,GZTXKGULBWABDU-UHFFFAOYSA-N
rxn:1:43730:8701,CC1(C)CNC1c1cn(-c2ccc(Br)cc2I)nn1,RLASTGZBCWMJIP-UHFFFAOYSA-N
rxn:1:61825:1997,CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)n1cc(-c2cnc(Br)nc2)nn1,FKRVKQFGNIXHBL-UHFFFAOYSA-N
rxn:1:43689:5586,CC(C)(Oc1cccc(Br)c1)c1cn(CC#Cc2nc(Br)ccc2O)nn1,SUWDVTSQCYCFKQ-UHFFFAOYSA-N
rxn:1:59110:28417,CC(I)Cc1cn(CCCCc2nc(Br)ccc2O)nn1,JAWNZZPIVCERTB-UHFFFAOYSA-N
rxn:1:52703:22936,Cc1cc(-c2cn(CCC3CC3c3cc(Cl)cc(C=O)c3O)nn2)ncc1Cl,QILYIKSKFWKRFT-UHFFFAOYSA-N
rxn:1:42187:17764,Cc1nc(Cl)ncc1C#CCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,ZWCGUHFPZMVJLK-UHFFFAOYSA-N
rxn:1:60111:2212,CC1(C(=O)c2cn(I)nn2)COCC1N,NSFRJGLIRLPMJQ-UHFFFAOYSA-N
rxn:1:62649:18240,O=c1[nH]ncc(-n2cc(Cn3ncc(C4CC4)c3I)nn2)c1Br,BDCYDMPUTUTZQG-UHFFFAOYSA-N
rxn:1:62688:38914,ONCc1cn(-c2cc(I)cc(I)c2I)nn1,MDBXLODLMMRBRL-UHFFFAOYSA-N
rxn:1:59109:14232,Cc1c(I)cccc1-c1cn(CCCCc2nc(Cl)ccc2O)nn1,DELYKDOLRDKQJX-UHFFFAOYSA-N
rxn:1:41570:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC=Cc4nc(Br)ccc4O)nn3)cc21,SKEAPTBBNSSNNI-UHFFFAOYSA-N
rxn:1:62688:39850,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)c1ccco1,FTSUBYZBRRQBKO-UHFFFAOYSA-N
rxn:1:60111:7439,C[Si](C)(CCCCl)c1cn(I)nn1,XJAGWFHMQLEFMH-UHFFFAOYSA-N
rxn:1:40930:2788,CC(C)(CN)Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,GGRXKBYSFFYKBG-UHFFFAOYSA-N
rxn:1:62649:1674,O=c1[nH]ncc(-n2cc(-c3ccc(I)o3)nn2)c1Br,XBPWKQDVSQXINH-UHFFFAOYSA-N
rxn:1:43287:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cc(F)cc(C(=O)O)c4N)nn3)cc21,XUGWOTJDXUDDIW-UHFFFAOYSA-N
rxn:1:62688:12226,N#CCc1cn(-c2cc(I)cc(I)c2I)nn1,WBTXKJHATHMMEF-UHFFFAOYSA-N
rxn:1:62688:28324,CCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)COCCN1,OWZFCRQXZRYZED-UHFFFAOYSA-N
rxn:1:59878:1582,NC(c1cn(Cc2c(Br)cccc2Br)nn1)C1CC1,QOIVGULCFQYNKH-UHFFFAOYSA-N
rxn:1:50619:38353,CC[Si](CC)(CC)n1cc(-c2nc(Br)cnc2N)nn1,MXGFDKWYYBIFDX-UHFFFAOYSA-N
rxn:1:61592:2788,Oc1c(Br)cc(Br)cc1-c1cn([C@@H](CCl)[C@H](O)CCl)nn1,LQRUWOTWDGGHRD-WDEREUQCSA-N
rxn:1:42376:3101,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(F)c(Br)c3F)nn2)n1,SBYMYQRBUNUNPE-UHFFFAOYSA-N
rxn:1:62688:705,NC(CCC(=O)O)c1cn(-c2cc(I)cc(I)c2I)nn1,PIZCYGGDQONWHR-UHFFFAOYSA-N
rxn:1:57541:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(O)cc4C)nn3)cc21,ZGDIPMFQGYFRSZ-UHFFFAOYSA-N
rxn:1:45180:8693,CN1C(=O)C(Cl)=C(n2cc([Si](C)(C)CCCI)nn2)C1O,QHNAHTCJKBMMCK-UHFFFAOYSA-N
rxn:1:62688:7061,CN1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)OC1=O,RKQAAJMRQNHHSV-UHFFFAOYSA-N
rxn:1:41907:6350,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCC1,DHXUSPGDPNBPFL-UHFFFAOYSA-N
rxn:1:49433:3434,CN1CC(=O)OB(c2cn(C3(CI)CNC3)nn2)OC(=O)C1,DJJTUYIBWFILNV-UHFFFAOYSA-N
rxn:1:62030:8693,C[Si](C)(CCCI)c1cn(CC2CCC(=O)N2)nn1,OYTKZBHBAQGBGF-UHFFFAOYSA-N
rxn:1:41718:11759,CCN1CCCC1c1cn(-c2cc(Br)ccc2I)nn1,BQNNFPYFVRYIED-UHFFFAOYSA-N
rxn:1:41718:23837,N[C@@H]1CC[C@H]1c1cn(-c2cc(Br)ccc2I)nn1,OTYQDULHEGCLFG-PSASIEDQSA-N
rxn:1:53562:39278,CCC(N)c1cn(Cc2ccc(Br)cc2I)nn1,RBVSNBIEZZFARN-UHFFFAOYSA-N
rxn:1:62688:4119,NC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCC1,MKUKZSGQEWEHCZ-UHFFFAOYSA-N
rxn:1:62688:31879,OB(O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,KJYGANLRFJQWKQ-UHFFFAOYSA-N
rxn:1:62688:24373,O=C1CC(Br)CN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,BDJSHPMMTUYXOE-UHFFFAOYSA-N
rxn:1:53562:2511,CC1(c2cn(Cc3ccc(Br)cc3I)nn2)CCCO1,DDBIVCXRBFYUDO-UHFFFAOYSA-N
rxn:1:62688:24226,CC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1=O,RCXZTWQNMJQPPU-UHFFFAOYSA-N
rxn:1:62688:38438,COCCC(N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,CFFVUORONIDNGJ-UHFFFAOYSA-N
rxn:1:62688:24352,Ic1cc(I)c(I)c(-n2cc(CCC3CCCNC3)nn2)c1,DYCDAPFZYVHWPC-UHFFFAOYSA-N
rxn:1:60341:23629,CC(c1cn(C2CC3CNCC32)nn1)n1cc(I)cn1,PWGDDBQEOUDIAY-UHFFFAOYSA-N
rxn:2:147473:129753,CCc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cnn(C)c3)cc2)cc1,PPXORWCQOUVXSE-UHFFFAOYSA-N
rxn:2:138879:115973,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OC)cc1C,WSPIMLOYULPUOM-UHFFFAOYSA-N
rxn:2:81404:163490,COc1cc(C)cc2c(NC(C)c3cc(C)c4nc(C)cn4c3)cnnc12,FSXAMLKRARTIQJ-UHFFFAOYSA-N
rxn:2:138879:106238,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OCC(C)C)c(C)c1,GJOONELZGKOUFW-UHFFFAOYSA-N
rxn:2:138879:158141,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc2c(C)cc(=O)oc2c(C)c1OC,ZRCSGVRQAUKOKI-UHFFFAOYSA-N
rxn:2:121000:148119,Cc1c(C2CCCCCC2)n[nH]c1NC1c2c(ccc3ccccc23)CC1C,KKPVPBCGLDNSHZ-UHFFFAOYSA-N
rxn:2:157668:125333,CCC(Nc1cc(=O)[nH]n1Cc1ccc(C)c(C)c1)c1ccc(-c2cc[nH]c2)cc1,QMWANUYRBHAMSI-UHFFFAOYSA-N
rxn:2:138879:172009,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(-c2cc3ccccc3[nH]2)cc1C,GVYOFOZXTKHMCP-UHFFFAOYSA-N
rxn:2:127448:156270,Cc1cccc2c1C(Nc1n[nH]c(CC(C)C)c1C)c1c(C)cccc1-2,LEQRBJJGSDXFPU-UHFFFAOYSA-N
rxn:2:125033:165778,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)C2CCC2)cc1-c1cn(C)cn1,SPDVMHVQMYZVIW-UHFFFAOYSA-N
rxn:2:138879:146546,COc1ccc(COc2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)cc2)cc1,BKWPQGODDJBSLM-UHFFFAOYSA-N
rxn:2:139863:115391,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCCC1C(C)(C)C,FHOXBBTXRJCTCA-UHFFFAOYSA-N
rxn:2:87213:66477,CCc1cccc2c1C(Nc1[nH]nc(C(C)CC)c1CC)CCC2,ULIUKZDLEZMTIF-UHFFFAOYSA-N
rxn:2:139209:169236,COc1ccc2oc(-c3cc(C)c(C(C)Nc4n[nH]c(=O)[nH]4)c(C)c3)cc2c1,STPHCKBFCKXDJF-UHFFFAOYSA-N
rxn:2:139863:171067,Cc1c(C(C)C(C)C)n[nH]c1NC1c2ccccc2-c2ccc(-c3ccoc3)cc21,SHFMXSQYLGXGHY-UHFFFAOYSA-N
rxn:2:89456:172608,CCC(CC)c1n[nH]c(NC2CCc3cccc(-c4ccc(C)cc4C)c32)c1C,RJCIZBYIPNYMCD-UHFFFAOYSA-N
rxn:2:138879:169528,CCC(C)Oc1cccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)o2)c1,WKXAKCMNMRRBRB-UHFFFAOYSA-N
rxn:2:147486:161725,CCc1c(C(C)Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)oc2c(C)cccc12,XNACJCODPNXPBV-UHFFFAOYSA-N
rxn:2:73951:170021,Cc1cc(-c2ccc3c(c2)OCCCO3)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,RVLXKNMEZYENKZ-UHFFFAOYSA-N
rxn:2:68063:173107,CCn1c(NC2CCc3cc(-c4ccccc4C(C)C)c(OC)cc32)n[nH]c1=O,YNZJJZJRPOVHRZ-UHFFFAOYSA-N
rxn:2:147486:145533,CCOc1cc(-c2ccc3c(c2)C(Nc2cc(-c4ccc(=O)[nH]n4)ccc2C)CO3)ccc1OC,GTRJGHIWNXXKQJ-UHFFFAOYSA-N
rxn:2:138879:172125,Cc1nc2c(NC(C)c3cccc(-c4ccc5cc[nH]c5c4)c3C)n[nH]c(=O)n2n1,SYASOMIDUSICGD-UHFFFAOYSA-N
rxn:2:87213:172608,CCc1c(C(C)CC)n[nH]c1NC1CCc2cccc(-c3ccc(C)cc3C)c21,CIIYBKFLMOUTFX-UHFFFAOYSA-N
rxn:2:79210:121548,CCc1c(C2CCCC2)n[nH]c1NC1CCCc2ccc(N3CCCC3)cc21,TTXNLSSMVBXBOW-UHFFFAOYSA-N
rxn:2:153842:109011,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3ccccc3CC23CC3)cc1,RZOYSPFAWWPHGJ-UHFFFAOYSA-N
rxn:2:138879:169583,COc1cc(C)c(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)cc1C,OIAKUMSGTPTMMT-UHFFFAOYSA-N
rxn:2:139863:148119,Cc1c(C(C)C(C)C)n[nH]c1NC1c2c(ccc3ccccc23)CC1C,HGOQRFJZHBGZAK-UHFFFAOYSA-N
rxn:2:138879:166193,COCCn1cc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c3c2OCO3)cn1,OKSDEPOHXYCYQC-UHFFFAOYSA-N
rxn:2:157363:106463,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cc[nH]n3)c2)cc1C,KPJKOEJDSHCASO-UHFFFAOYSA-N
rxn:2:68063:157600,CCn1c(NC2CCc3cc(-c4cc(OC)ccc4OC)c(OC)cc32)n[nH]c1=O,XFALOPVHOLLWCQ-UHFFFAOYSA-N
rxn:2:91847:172608,Cc1ccc(-c2cccc3c2C(Nc2[nH]nc(CC4CCCC4)c2C)CC3)c(C)c1,DCOCKWZYSQGXOP-UHFFFAOYSA-N
rxn:2:107433:149951,Cc1cc(-c2cc(NC3CCc4ccc(-c5ccc(=O)[nH]n5)cc43)n[nH]2)c(C)o1,OFBHYYSEAVSWGX-UHFFFAOYSA-N
rxn:2:135347:147263,Cc1cc(C(C)Nc2ccnc3c(C)cnn23)ccc1-c1ccc2c(=O)[nH]ncc2c1,OLFZEHPHXLICDI-UHFFFAOYSA-N
rxn:2:138879:169328,CCOc1cc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)ccc1OC,LHAZRIGZNBPRPW-UHFFFAOYSA-N
rxn:2:96458:172608,Cc1ccc(-c2cccc3c2C(Nc2[nH]nc(CC(C)(C)C)c2C)CC3)c(C)c1,SKRGLHTWJQOIIH-UHFFFAOYSA-N
rxn:2:138879:101216,CCCOc1cccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c1,NNVABDSMBHQRQP-UHFFFAOYSA-N
rxn:2:157493:69777,COc1cccc2c1C(C)(C)CC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,GOAGCKDDIXJEHU-UHFFFAOYSA-N
rxn:1:61799:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cc(F)ccc3I)nn2)c1,OVETUHTYMGXZDS-UHFFFAOYSA-N
rxn:1:42667:23749,Nc1cc(Cl)c(C#CCn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c(Cl)c1,ZQVUZRZNBGSZQC-VDISTLRHSA-N
rxn:1:43697:6348,O=C(Cl)OC1(c2cn(-c3cc(Cl)ccc3I)nn2)CCOC1,JTARROHJGNGWTO-UHFFFAOYSA-N
rxn:1:41718:38458,NC(c1cn(-c2cc(Br)ccc2I)nn1)C1CCOCC1,XKFPQKIBLQQYMA-UHFFFAOYSA-N
rxn:1:60198:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3c(I)ccnc3F)nn2)c1,SZCDEAFXHHDCMA-UHFFFAOYSA-N
rxn:1:62688:27043,Nc1c(Cl)ncnc1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,HOCHDMAKRUUBQP-UHFFFAOYSA-N
rxn:1:59968:38145,O=C1OCC(n2cc(-c3cc(I)ccc3Cl)nn2)=C1Br,YZYQZTLEHACKJR-UHFFFAOYSA-N
rxn:1:59853:23629,CC(c1cn([C@H]2CNC[C@H]2C)nn1)n1cc(I)cn1,VSVNBTWPMLWAOI-JGJVNGFWSA-N
rxn:1:55156:2061,NC1(C(=O)c2cn(CC3CC3c3ccccc3CBr)nn2)CCC1,JFBOGZPZOQGEIU-UHFFFAOYSA-N
rxn:1:65438:1138,O=C(CCCCl)c1cn(Cc2ccc(I)c(Cl)c2)nn1,QARXZYGTIROAPA-UHFFFAOYSA-N
rxn:1:60079:7341,Oc1nc(Br)ccc1-c1cn(Cc2ccc(Br)nc2Cl)nn1,WLRGYPGTXJRKFP-UHFFFAOYSA-N
rxn:1:62688:7835,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC2(CCOCC2)C1,HIEMQXLSGRHLIU-UHFFFAOYSA-N
rxn:1:62688:39619,CC1CCCCN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,NZJIUDWJTBATQA-UHFFFAOYSA-N
rxn:1:43730:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccc(Br)cc3I)nn2)c1,DGEJQANAQDNWFJ-UHFFFAOYSA-N
rxn:1:62688:28319,COC(=O)C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,WSBRORMLJKBCHZ-UHFFFAOYSA-N
rxn:1:41718:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cc(Br)ccc3I)nn2)c1,HMRBIMMKXLTNSD-UHFFFAOYSA-N
rxn:1:62688:39064,Cc1ccc(C(=O)O)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,YTYROUGPWZYJQX-UHFFFAOYSA-N
rxn:1:60111:2156,NC1CCC(C(=O)c2cn(I)nn2)C1,RBCHEDXVOVTWSD-UHFFFAOYSA-N
rxn:1:62688:37713,O=C(O)CC(=O)CCc1cn(-c2cc(I)cc(I)c2I)nn1,STQOHLOGLHMVSN-UHFFFAOYSA-N
rxn:1:62688:11736,NCC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,IPVGTSKZXOKUMR-UHFFFAOYSA-N
rxn:1:57360:17764,Cc1nc(Cl)ncc1CCCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,ARVGBAMVNCVEAJ-UHFFFAOYSA-N
rxn:1:41907:6343,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCCCCC1,ISCRDOWFWZFMJI-UHFFFAOYSA-N
rxn:1:41613:28587,Brc1ccc(Br)c(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)c1,VZKNXAYIJLJLQQ-UHFFFAOYSA-N
rxn:1:62688:23636,O[C@@H]1CCC[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,SHIKQNIDVGCYSE-PRHODGIISA-N
rxn:1:62688:8548,C=CC1(c2cn(-c3cc(I)cc(I)c3I)nn2)COCCN1,ICRQQGDLMSIUQG-UHFFFAOYSA-N
rxn:1:41570:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4nc(Br)ccc4O)nn3)cc21,WDUYTCPAESYDCG-UHFFFAOYSA-N
rxn:1:49437:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2(CI)CCNCC2)nn1,KRMFVGDKNOSRCI-UHFFFAOYSA-N
rxn:1:62688:23080,Ic1cc(I)c(I)c(-n2cc(C3CNC4(CCOCC4)CO3)nn2)c1,KCRPVRQXJTXMFS-UHFFFAOYSA-N
rxn:1:62688:8690,COC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCC1,ZGGPQRDWBBOHRL-UHFFFAOYSA-N
rxn:1:41613:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cc(Br)ccc3Br)nn2)c1,XLTFNEZLURRHDI-UHFFFAOYSA-N
rxn:1:41426:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3I)nn2)c1,UKBZGEXTYHBJQV-UHFFFAOYSA-N
rxn:1:42353:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cnc(O)cc4C)nn3)cc21,MVTREHFSTVHUEJ-UHFFFAOYSA-N
rxn:1:43697:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cc(Cl)ccc3I)nn2)c1,WUPDCFNIJFSFIB-UHFFFAOYSA-N
rxn:1:47486:531,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)c(F)cc3Br)nn2)c(Cl)c1Cl,OUGOTZSVQUURLG-UHFFFAOYSA-N
rxn:1:41918:28587,Clc1ccc(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)c(I)c1,IZOBOPMUFNXSJZ-UHFFFAOYSA-N
rxn:1:62688:7034,Ic1cc(I)c(I)c(-n2cc(C3CC34CCNCC4)nn2)c1,FKSYZJNHRDOTFV-UHFFFAOYSA-N
rxn:1:49432:5562,Brc1nc(Br)n(Cc2cn(C3(CI)CCNC3)nn2)n1,UXSVUKKZKRCTMM-UHFFFAOYSA-N
rxn:1:42667:23748,Nc1cc(Cl)c(C#CCn2cc([C@H]3C[C@H](n4cc(CBr)nn4)C3)nn2)c(Cl)c1,ZQVUZRZNBGSZQC-YEORSEQZSA-N
rxn:1:59986:2169,NC1(C(=O)c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)CCCCC1,OKQHLGSWRRMLGP-UHFFFAOYSA-N
rxn:1:55948:23057,Cc1nn(CCc2cn(CCI)nn2)c(C)c1B1OC(C)(C)C(C)(C)O1,DLBZEIFYUFQZQF-UHFFFAOYSA-N
rxn:1:47486:1062,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(Cl)c(Br)c3)nn2)c(Cl)c1Cl,JOIUAHAOQHLGLS-UHFFFAOYSA-N
rxn:3:50803:23186:129136,Cc1cc(C)c(C(C)CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)c(C)c1,NAICSHYMLKJWLG-KAOUJKNGSA-N
rxn:3:50803:808:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(CCCF)nn4)cc3)CC2)c1C,WJILROPRQFGXNA-UHFFFAOYSA-N
rxn:3:50803:23188:102913,C[C@@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCC2,WCXGSJVEICCNMU-QGZVFWFLSA-N
rxn:3:50803:12191:90907,CC(NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1ccc2c(c1)CCC2,UQTGLCQYNRSHTJ-HHBYWCROSA-N
rxn:3:60338:6155:85583,Cn1nnc(-c2cn(-c3cc(C(=O)NC4(C5Cc6ccccc6C5)CC4)ccc3C(F)(F)F)nn2)n1,XYZCFGQBYAHLCE-UHFFFAOYSA-N
rxn:3:50803:12191:133507,Cc1ccccc1OC(C)CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,JDUFOQQLNAGEHD-GLTUQPQBSA-N
rxn:3:50803:23186:113998,Cc1ccccc1CCCCNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,DGEFRVGXSYCMDH-UNMCSNQZSA-N
rxn:3:50803:6549:123191,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC(F)(F)c3ccc4ccccc4c3)cc2)nn1,AZFYJXFCWFOFGU-UHFFFAOYSA-N
rxn:3:50803:2582:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5(CF)CC5)nn4)cc3)CC2)c1C,SEMXPYZLDYIZGB-UHFFFAOYSA-N
rxn:3:59820:2092:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)c1cc(-n2cc(C(C)C3CC3)nn2)cc(C(F)(F)F)c1,MJFWGHFACUTCTH-UHFFFAOYSA-N
rxn:3:60338:6155:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)CC1,HMUIVJDUMYSYJQ-UHFFFAOYSA-N
rxn:3:50803:6549:117104,Cc1ccc2c(CCNC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)coc2c1,DEUSHQXTBGJOSK-UHFFFAOYSA-N
rxn:3:50803:6549:137533,C[C@@H](CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccc2ccccc2c1,YFDXFFQPWOKLRD-IBGZPJMESA-N
rxn:3:60582:2607:110395,C=CC[C@H](C(=O)N[C@H](c1ccccc1)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,JGCLUQQKGSJRJX-DNQXCXABSA-N
rxn:3:60638:23186:108458,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NCC1CC12Cc1ccccc1C2,YDJKXEWMVRMEIQ-OKVILHKKSA-N
rxn:3:49156:881:113678,CCOC(C)(CNC(=O)C(COC)n1cc(-c2cc(C)cc(F)c2)nn1)C(C)C,SXMBORQITFVCSG-UHFFFAOYSA-N
rxn:3:50803:24137:133684,CC(C)(CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)c1ccccc1,VDMDDPSQUCSCKI-UXHICEINSA-N
rxn:3:59820:2577:137857,CC(C)(CF)c1cn(-c2cc(C(=O)NC(c3ccco3)C3CCCCCC3)cc(C(F)(F)F)c2)nn1,VJTJBKCGYOJOTM-UHFFFAOYSA-N
rxn:3:50803:8716:111362,CCC(CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)C(C)(C)C,YSVUACLIRHONQX-UHFFFAOYSA-N
rxn:3:50803:23188:108340,CC(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1cccc2ccccc12,IZWZAYABOVTGOH-UHFFFAOYSA-N
rxn:3:50803:23188:98620,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4CC4c4coc5ccccc45)cc3)nn2)CC(F)(F)C1,CPGDMVFKZUOUHG-UHFFFAOYSA-N
rxn:3:50803:3205:81773,C[C@H](NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)C1(c2ccccc2)CC1,PZRGACLFKPKFIQ-KRWDZBQOSA-N
rxn:3:60338:3205:114641,CCc1ccccc1CC(CC)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,PRHSENJAQJOPJO-UHFFFAOYSA-N
rxn:3:50803:3205:108594,Cc1cccc(C(C)CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)c1,ARRCKQBEUPHFSQ-UHFFFAOYSA-N
rxn:3:50803:23188:99340,COc1cccc(C(C)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c1,QSIACAXWRPQUNJ-UHFFFAOYSA-N
rxn:3:50803:23188:137533,C[C@@H](CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2ccccc2c1,HGZXZIORAFLQHM-IBGZPJMESA-N
rxn:3:50803:23188:109135,CC(F)(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccco1,ARFTXAYNDIPNND-UHFFFAOYSA-N
rxn:3:60582:38590:85539,C=CC[C@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2cc(F)cc(F)c2)nn1,MASXCQSKXLXPIB-PQJIZZRHSA-N
rxn:3:49517:14351:137857,N#CC12CC(c3cn(-c4ccccc4C4C(C(=O)NC(c5ccco5)C5CCCCCC5)C4(F)F)nn3)(C1)C2,DIVDDIDDLBKCSG-UHFFFAOYSA-N
rxn:3:60338:927:66111,CC(CCc1ccco1)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCC(C)(C)C#N)nn2)c1,BMOLXHVFSSIRTI-UHFFFAOYSA-N
rxn:3:50803:12191:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1ccccc1,XDJJLMLEBXQWOM-LEWJYISDSA-N
rxn:3:50803:12191:89998,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)c1C,NNOZXXBPZIHJGQ-PZJWPPBQSA-N
rxn:3:50803:12191:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,ZNDOPGDYBJISPI-RBBKRZOGSA-N
rxn:3:60582:2990:127249,C=CC[C@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(F)c(C)cc2F)nn1,QPUBEUJFFVHAHR-GOSISDBHSA-N
rxn:3:50803:1728:111056,C[C@]1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)C[C@H]1c1ccccc1,WAABELJPNRUEAW-NZQKXSOJSA-N
rxn:3:50803:6549:126616,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCCCc3cccc4occc34)cc2)nn1,QFVOUFWAWMSEBM-UHFFFAOYSA-N
rxn:3:50803:6549:117832,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCCCc3coc4ccccc34)cc2)nn1,MBEZKCVVFVMNON-UHFFFAOYSA-N
rxn:3:50803:6549:92360,Cc1coc2ccc(CCNC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)cc12,TURCLHXZRRZHNH-UHFFFAOYSA-N
rxn:3:50803:23186:123231,Cc1ccccc1C1CC1CCNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,GDWIGTUCAAUULD-OEGBSJBASA-N
rxn:3:50803:3205:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1ccccc1,SUGDOWKLOAYWLZ-UHFFFAOYSA-N
rxn:3:59820:2088:88237,CCCC(C)(C)c1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,WNJODGODCSBFHW-UHFFFAOYSA-N
rxn:3:50803:39714:102139,CC1(CNC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)CC1c1ccccc1,PPDKPMWUXCOHKV-UHFFFAOYSA-N
rxn:2:141733:150438,Cc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,XPVAMLVOGSSQKW-UHFFFAOYSA-N
rxn:2:74989:164562,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cc(C)c4cn[nH]c4c3)cc21,UMRXKGRMWVGOBW-UHFFFAOYSA-N
rxn:2:104429:147508,COc1ccc(C(C)Nc2cc(=O)nc(C3CC3)[nH]2)cc1-c1cnn(C2CCCC2)c1,OARXROZBJLQPAX-UHFFFAOYSA-N
rxn:2:138879:165136,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1nnc(C)c2ccccc12,MXXPFDMBGHITAE-UHFFFAOYSA-N
rxn:2:103245:81380,Cc1cc(NC(c2cn[nH]c2)C(C)(C)C)cnc1N(C)Cc1ccccc1,AXCAMFYRMNOJJX-UHFFFAOYSA-N
rxn:2:135685:170978,CCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc(C)c4[nH]ncc34)cc21,QYLAIAQMTHJXAR-UHFFFAOYSA-N
rxn:2:77903:140797,CCc1c(CC2CCCC2)n[nH]c1NC1CCCc2cccc(OC)c21,FBTDHMMHSPIZTE-UHFFFAOYSA-N
rxn:2:135685:170248,CCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cccc4c(C)ccnc34)cc21,WLRWAZSLOYIRBC-UHFFFAOYSA-N
rxn:2:75877:164382,CCC(Nc1cnn2ncccc12)c1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O,DOCPTCVXTNQMMD-UHFFFAOYSA-N
rxn:2:138615:69235,CCCC(Nc1nnnn1CCC)c1ccc(C(C)C)cc1C(C)C,XETGKRWLLYZWGN-UHFFFAOYSA-N
rxn:2:74989:146644,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4c(c3)c(C)nn4C)cc21,XSKIUTHIVJXTET-UHFFFAOYSA-N
rxn:2:134870:100613,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCc2ccc(C)c(C)c21,KZKRSLOWUAZTGF-UHFFFAOYSA-N
rxn:2:137744:171726,COc1ccc(C(C)Nc2cc(=O)[nH]n2CC2CC2)cc1-c1ccc2onc(C)c2c1,SKVOJZDIYZSVID-UHFFFAOYSA-N
rxn:2:74989:157495,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cccc4c(C)[nH]nc34)cc21,YIFKADPQKFMHNH-UHFFFAOYSA-N
rxn:2:111466:142262,Cc1cc(C(C)Nc2cnnc3c(C)cccc23)ccc1-c1cc(=O)[nH]c2ccccc12,ZQPBSJUODPUHID-UHFFFAOYSA-N
rxn:2:138879:73770,CCCc1c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)oc2ccccc12,YMTCJFFYCDDFFG-UHFFFAOYSA-N
rxn:2:138879:173114,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2cc3cc(OC)ccc3o2)c1,BKWIAIWBYKQSKP-UHFFFAOYSA-N
rxn:2:157493:89842,COc1cccc2c1CCC(Nc1ccc3c(c1)-n1nnnc1C1(CCC1)O3)C2(C)C,WMQCQZGMPCXARI-UHFFFAOYSA-N
rxn:2:74989:172974,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4n[nH]c(C)c4c3)cc21,VDZIMANNHPMTIL-UHFFFAOYSA-N
rxn:2:138879:110743,COc1c(C)cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1C,ADSMPISXLSVVGA-UHFFFAOYSA-N
rxn:2:138879:156831,COc1cc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)ccn1,VQZXYQMOXKQFGR-UHFFFAOYSA-N
rxn:2:74989:169750,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,DOIWNIDDLKQWGZ-UHFFFAOYSA-N
rxn:2:97900:128462,Cc1ccc(CCCC(Nc2n[nH]c3[nH]ncc23)C(C)C)cc1C(C)(C)C,YLWLYIMGZFSZLU-UHFFFAOYSA-N
rxn:2:88844:172246,CCCn1[nH]c(=O)cc1NC(C)c1ccc(OC)c(-c2cccc(C(C)(F)F)c2)c1,XDFFNDSZXMHMSZ-UHFFFAOYSA-N
rxn:2:92233:158143,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3cccc4[nH]ncc34)cc21,HCTFJQFQPCCMLM-UHFFFAOYSA-N
rxn:2:81404:97981,COc1cccc(C(C)Nc2cnnc3c(OC)cc(C)cc23)c1C,PKJBRXCGDBYQRL-UHFFFAOYSA-N
rxn:2:161001:81380,Cc1ccc(N(C)c2ccc(NC(c3cn[nH]c3)C(C)(C)C)nc2)c(C)c1,QVVNTFPRUZGEDG-UHFFFAOYSA-N
rxn:2:164149:129753,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cnn(C)c3)cc2)cc1C,ASUMLYDVQJUZGY-UHFFFAOYSA-N
rxn:2:91355:172974,CCCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3ccc4n[nH]c(C)c4c3)cc21,BGODDBRHPCPGBX-UHFFFAOYSA-N
rxn:2:138879:68974,COc1cccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CCC2)c1,KNIVXIHBRZZADI-UHFFFAOYSA-N
rxn:2:70047:172608,CCc1c(C(C)C(C)C)n[nH]c1NC1CCc2cccc(-c3ccc(C)cc3C)c21,YCIIHHRZVDNRKN-UHFFFAOYSA-N
rxn:2:147486:142887,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCc2cc(-c3ccc4[nH]c(=O)[nH]c4c3)ccc2C1,WAAVYOSTAKHXEI-UHFFFAOYSA-N
rxn:2:157363:131807,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cn[nH]c3)c2)cc1C,NVLGWOZHKCMFEI-UHFFFAOYSA-N
rxn:2:138879:88281,Cc1nc2c(NC(C)c3c(C)coc3C)n[nH]c(=O)n2n1,OWRRNUCLTPZZSH-UHFFFAOYSA-N
rxn:2:134870:148119,CCc1c(C2CC3CCC2C3)n[nH]c1NC1c2c(ccc3ccccc23)CC1C,UOUNNQYMZGORCC-UHFFFAOYSA-N
rxn:2:164149:65889,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc3cn[nH]c23)cc1C,JMNSKTWSZMWINW-UHFFFAOYSA-N
rxn:2:76489:147494,COc1ccc(-c2ccc3oc(=O)c(C(C)Nc4cc(-c5ccc(=O)[nH]n5)nn4C)cc3c2)cn1,UHJLMIUYXVYNAB-UHFFFAOYSA-N
rxn:2:87213:76149,CCc1c(C(C)CC)n[nH]c1NC1CCCc2cccc(C)c21,OXSPDPVATQPAQK-UHFFFAOYSA-N
rxn:2:152191:106463,Cc1cc(C)c(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cc[nH]n3)c2)cc1C,AIYVKTKBRRCKIO-UHFFFAOYSA-N
rxn:2:68063:157482,CCOc1cc(C)c(-c2cc3c(cc2OC)C(Nc2n[nH]c(=O)n2CC)CC3)cn1,UJKKBYDAWYBELR-UHFFFAOYSA-N
rxn:2:157363:104470,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc3c(c2)CCN3C)cc1C,RWFSTJIKZNVESZ-UHFFFAOYSA-N
rxn:2:167596:106463,Cc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2cccc(-c3cc[nH]n3)c2)cc1C,SJQXYFPFCFGSBZ-UHFFFAOYSA-N
rxn:2:138879:147065,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc(=O)n(C)c1,UXJUYVFOFCJNMO-UHFFFAOYSA-N
rxn:2:127448:172608,Cc1ccc(-c2cccc3c2C(Nc2n[nH]c(CC(C)C)c2C)CC3)c(C)c1,CZNXCTZKFAIWOK-UHFFFAOYSA-N
rxn:2:73951:109470,CC(Nc1cn[nH]c(=O)c1)c1cccc(C#C[Si](C)(C)C)c1,GUOPAFNAOZGKRC-UHFFFAOYSA-N
rxn:2:74921:170015,COc1nc(NC(C)c2ccc(C)c(-c3ccc(C)c(OC)c3)c2)cc(=O)[nH]1,PANHSUBAUCKTSG-UHFFFAOYSA-N
rxn:2:157493:73139,CCCc1ccccc1C(C)Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,XEZWMIYWMBNAPT-UHFFFAOYSA-N
rxn:2:157363:67212,COc1cccc2c1OC(F)(F)C2Nc1cc(=O)[nH]n1Cc1cc(C)c(OC)c(C)c1,QCUUSEAIMJJATI-UHFFFAOYSA-N
rxn:2:157493:124133,c1ccc2c(c1)CCCCCC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,CMVRBYXZDZBSBB-UHFFFAOYSA-N
rxn:2:153842:119956,CCC1CCc2ccccc2C1Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,QFIHVJFHRYKFER-UHFFFAOYSA-N
rxn:2:68063:153366,CCn1c(NC(C)n2ncc3c(-c4ccc5c(c4)CCC5=O)cccc32)n[nH]c1=O,KUAAKRHZSRYNQC-UHFFFAOYSA-N
rxn:2:157668:75591,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(OC3CC3)c2)cc1C,BLZCCHZLDWEUAY-UHFFFAOYSA-N
rxn:2:157493:123453,Cc1ccc2c(c1C)OCCCC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,GOFMEDJGTGJQCP-UHFFFAOYSA-N
rxn:2:129990:150438,Cc1c(CC2CC2)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,BOHBFMBLGPDUSF-UHFFFAOYSA-N
rxn:2:138879:152598,Cc1nc2c(NC(C)c3cc4c(ccc5c(C)cccc54)[nH]3)n[nH]c(=O)n2n1,VQNANMLFSAFZLM-UHFFFAOYSA-N
rxn:2:138879:104330,Cc1nc2c(NC(C)c3ccc(-c4cc[nH]c4)cc3C)n[nH]c(=O)n2n1,VXFOJHIGXPPGQA-UHFFFAOYSA-N
rxn:2:157493:124159,CCc1ccccc1C1CCCC(Nc2ccc3c(c2)-n2nnnc2C2(CCC2)O3)C1,ZBZAWQSHTRQWNT-UHFFFAOYSA-N
rxn:2:76489:151489,Cc1n[nH]cc1-c1ccc2oc(=O)c(C(C)Nc3cc(-c4ccc(=O)[nH]n4)nn3C)cc2c1,ZSXVPNCJWPCSPL-UHFFFAOYSA-N
rxn:2:114506:158141,CCC(Nc1cc(=O)[nH][nH]1)c1cc2c(C)cc(=O)oc2c(C)c1OC,GPLNPEGDUCRPRL-UHFFFAOYSA-N
rxn:2:153842:66347,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc3oncc23)cc1,GLJQPSFYRTXTCR-UHFFFAOYSA-N
rxn:2:109486:109244,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC(c1cn[nH]c1)C(C)C,LQDRYXFDUYRWIS-UHFFFAOYSA-N
rxn:2:138879:145512,COCCn1cc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)ccc1=O,GEHLCGKHOWQLBI-UHFFFAOYSA-N
rxn:2:85178:142262,Cc1cc(C(C)Nc2cnn3ccnc3c2C)ccc1-c1cc(=O)[nH]c2ccccc12,QOZMQDKIAMTPAR-UHFFFAOYSA-N
rxn:2:146530:151649,Cc1nccc2cc(C(C)Nc3cc(=O)[nH]c(Cc4ccccc4)n3)ccc12,AQSDETRXPKFSID-UHFFFAOYSA-N
rxn:2:122936:148119,Cc1c(C2CC3CCC2C3)n[nH]c1NC1c2c(ccc3ccccc23)CC1C,IWTVZYBWSPOJAM-UHFFFAOYSA-N
rxn:2:138879:134635,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(c1)CCC2,KBTQDSOJXWDARD-UHFFFAOYSA-N
rxn:2:148520:153828,O=c1[nH][nH]c2c(-c3ccc4c(c3)C(Nc3cc(-c5ccc6c(c5)CCO6)[nH]n3)CC4)cccc12,FCITXOACNNUILT-UHFFFAOYSA-N
rxn:2:138879:152147,COCCn1cc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)ccc1=O,SJMIRVVEZYNZPL-UHFFFAOYSA-N
rxn:2:138879:111467,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1c(C)cc(C)cc1C,OHPFPNNIHLBTQL-UHFFFAOYSA-N
rxn:2:138879:66933,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)c(OC(C)C)c(C)c1,ITWTZGMEMSQCTE-UHFFFAOYSA-N
rxn:2:76489:150438,Cn1nc(-c2ccc(=O)[nH]n2)cc1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,XEWOUKBOIBZCLR-UHFFFAOYSA-N
rxn:2:74989:170978,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc(C)c4[nH]ncc34)cc21,VMVZFWGVKPQGRF-UHFFFAOYSA-N
rxn:2:138879:151463,CCOc1ccc(-c2cnc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(OC)c2)cc1C,ZKLKYUJOFBFSFB-UHFFFAOYSA-N
rxn:2:122572:78211,COc1c(C)ccc2c1C(Nc1[nH]nc(C(C)C(C)C)c1CC(C)C)CC2,HUMBKQSEJHWJOS-UHFFFAOYSA-N
rxn:2:157493:102572,Cc1cccc2c1CC(C)(C)CC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,KSUWNCKUIJMKSC-UHFFFAOYSA-N
rxn:2:157668:156479,COc1ccc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)cc1-c1cc[nH]c1,KLPDGSQRVXREOG-UHFFFAOYSA-N
rxn:2:87634:142427,Cc1cc(C(C)Nc2cnc3occc3n2)ccc1-c1ccc2o[nH]c(=O)c2c1,JRXPXUZXKQBAPQ-UHFFFAOYSA-N
rxn:2:72410:172608,CCC(C)(C)c1[nH]nc(NC2CCc3cccc(-c4ccc(C)cc4C)c32)c1C,LAZCDEAGYFAWIU-UHFFFAOYSA-N
rxn:2:157493:161296,c1cc2c3c(ccc2[nH]1)C(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)CCC3,LAGFYYSWZPXUTL-UHFFFAOYSA-N
rxn:2:146530:150500,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1n[nH]c2cnccc12,WPYHGNAYUUBLQZ-UHFFFAOYSA-N
rxn:2:153842:81014,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCCC2C2CCCCC2)cc1,HKHVKZOFNWNAKG-UHFFFAOYSA-N
rxn:2:68063:87988,CCCOc1ccc(C)cc1C(C)Nc1n[nH]c(=O)n1CC,QWOMWKVURFJFQN-UHFFFAOYSA-N
rxn:2:73951:169611,Cc1cc(-c2ccc3[nH]ncc3c2)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,WJIDBEBJXAXZOW-UHFFFAOYSA-N
rxn:2:122936:128120,Cc1ccc2c(c1)C(Nc1[nH]nc(C3CC4CCC3C4)c1C)C(C)(C)C2,RGPUTKNIEZPEPP-UHFFFAOYSA-N
rxn:2:142172:164535,CCc1c(C2CCC2)n[nH]c1NC1CCCc2ccc3ccccc3c21,OVQRBSKMWMTKKW-UHFFFAOYSA-N
rxn:2:138879:71793,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cnc2ccccc2c1,KEFMKXIEKPLXNB-UHFFFAOYSA-N
rxn:4:189227:228316,CCOc1ncc(Cl)cc1-c1cc(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1,RIXBPWYXXWHHOI-UHFFFAOYSA-N
rxn:4:208320:228421,COc1cc(Cl)cc(-c2cc(C)c(C#N)nc2Cl)c1F,XKQYGEQVUGYWMP-UHFFFAOYSA-N
rxn:4:196041:227720,O=C1CC(c2cc(F)ccc2-c2ccc(OC(F)F)cc2Cl)=NO1,LCWXFAHRNWGTHJ-UHFFFAOYSA-N
rxn:4:219804:225538,CC(C)COc1cccc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)c1C#N,KPRMPGJYADMXCC-UHFFFAOYSA-N
rxn:4:196041:226859,O=C1CC(c2cc(F)ccc2-c2ccc(OC(F)(F)F)cc2Cl)=NO1,MAQWOECOQJOYAE-UHFFFAOYSA-N
rxn:4:190655:225971,CCOC(=O)c1cnc2c(-c3cnc(Cl)c(-n4ccc(C)n4)c3)ccc(F)c2c1Cl,AGTXFJGBAOERHK-UHFFFAOYSA-N
rxn:4:208300:228421,COc1cc(Cl)cc(-c2cnc(C#N)c(C)c2)c1F,IGFDZDVQUPPTLE-UHFFFAOYSA-N
rxn:4:208320:228405,COc1cc(F)c(-c2cc(C)c(C#N)nc2Cl)cc1Cl,ZIUJHRKFTGUOQF-UHFFFAOYSA-N
rxn:4:197511:224308,CCN1C(=O)C(=O)c2cc(-c3cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c3)ccc21,IXSORTVFOZABMW-UHFFFAOYSA-N
rxn:4:176485:228450,COC(=O)C(=O)c1ccc(-c2cc(C)c(F)c(F)c2F)c(F)c1,MBJUFRBPXWLAPQ-UHFFFAOYSA-N
rxn:4:196041:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(F)cc1C1=NOC(=O)C1,KRRMFCGMLWGJGT-UHFFFAOYSA-N
rxn:4:178819:224302,CC(=O)Oc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)ccc1Cl,BTLJWYSPZRHIJT-UHFFFAOYSA-N
rxn:4:176594:228380,CC(=O)COc1ccc(-c2ccc(C#N)c(Cl)c2F)c(Cl)c1,AASGDDKQOCRNJJ-UHFFFAOYSA-N
rxn:4:214547:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1,ZTPADHMJQYRUJQ-UHFFFAOYSA-N
rxn:4:211441:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(Cl)n[nH]c3c2)c1F,KKJMQOYGRXUCPU-UHFFFAOYSA-N
rxn:4:196041:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(F)cc1C1=NOC(=O)C1,QKIDYBCJRVMPDP-UHFFFAOYSA-N
rxn:4:196041:225291,CC(C)Oc1cc(C(F)(F)F)ccc1-c1ccc(F)cc1C1=NOC(=O)C1,YYINQJDMRBRZSE-UHFFFAOYSA-N
rxn:4:214547:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1,FKAZWBGDCJGMSU-UHFFFAOYSA-N
rxn:4:220764:228422,COc1c(Cl)ccc(F)c1-c1ccc(-n2cnnn2)c(C)c1,HGBMHEMVOYSSEN-UHFFFAOYSA-N
rxn:4:186028:229060,COC(=O)Cc1c(-c2ccc(C#N)nc2)cc(Cl)cc1[N+](=O)[O-],OGYSLQAIFPUZHZ-UHFFFAOYSA-N
rxn:4:196041:226890,O=C1CC(c2cc(F)ccc2-c2cc(F)c(C(F)(F)F)cc2Cl)=NO1,SSYXGHVOXUZBHY-UHFFFAOYSA-N
rxn:4:196041:226059,CC(C)c1ccc(-c2ccc(F)cc2C2=NOC(=O)C2)c(C(C)C)c1,RAWMSXHIJJJQJA-UHFFFAOYSA-N
rxn:4:196041:225273,CCCOc1cc(C(F)(F)F)ccc1-c1ccc(F)cc1C1=NOC(=O)C1,OKHDPWWKSSQQDY-UHFFFAOYSA-N
rxn:4:209522:227445,O=C1CCOC(c2ccc(-c3cnc(Cl)c(C4CCC4)c3)nn2)C1,FAFZSAQFTMKMEF-UHFFFAOYSA-N
rxn:4:208320:228427,COc1ccc(-c2cc(C)c(C#N)nc2Cl)c(F)c1Cl,PXIXCAHVOPWZMF-UHFFFAOYSA-N
rxn:4:195923:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)c(-c3ccco3)cn2)c1F,OBNDWIYRLOWJMU-UHFFFAOYSA-N
rxn:4:196041:224654,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)cc2C2=NOC(=O)C2)ccc1F,UCYMKBULIOXPHU-UHFFFAOYSA-N
rxn:4:208300:228405,COc1cc(F)c(-c2cnc(C#N)c(C)c2)cc1Cl,MIJYRIPKLFWBMC-UHFFFAOYSA-N
rxn:4:196041:228448,O=C1CC(c2cc(F)ccc2-c2ccc(C(F)F)cc2Cl)=NO1,ZCKAXLTYZKQGKE-UHFFFAOYSA-N
rxn:4:190394:228396,COc1cc(F)c(-c2ccc(F)c(N3CCCC(C(=O)C(C)C)C3=O)c2)c(F)c1,UEMLCCOHDVNUEZ-UHFFFAOYSA-N
rxn:4:209922:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3onc(Cl)c3cc2[N+](=O)[O-])c1F,RQOVCAAFWDLMFN-UHFFFAOYSA-N
rxn:4:220437:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc([N+](=O)[O-])c2c(C#N)n[nH]c2c1,YOFHIXJMOZODTL-UHFFFAOYSA-N
rxn:4:218450:226337,Cc1nc2c(Cl)[nH]cnc-2c1-c1cc(C2CC2)cc(C#N)c1Cl,DHLFJABZMYSCPF-UHFFFAOYSA-N
rxn:4:214547:227832,Cc1cc(C2CC2)ccc1-c1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1,GHFASPVPVAPRFW-UHFFFAOYSA-N
rxn:4:213484:227033,CCOC(=O)c1[nH]nc(-c2ccc(C3CC3)c(C#N)c2)c1C#N,RZVOZDFKNJQHHV-UHFFFAOYSA-N
rxn:4:189227:226877,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2cccc(OC(F)(F)F)c2Cl)cc1F,XSIMRZNCMLZXEZ-UHFFFAOYSA-N
rxn:4:209952:226043,COc1c(F)cc(Cl)c(-c2cc3[nH]cc(C#N)c3cc2F)c1[N+](=O)[O-],YQPSLYKRTSVICW-UHFFFAOYSA-N
rxn:4:217475:226889,Cc1cc([N+](=O)[O-])c2nonc2c1-c1cc(Cl)cc(C(F)(F)F)c1F,PJOGZBNZOLGXOG-UHFFFAOYSA-N
rxn:4:210294:228108,CCc1ncc(C#N)cc1-c1cc(F)c2c(Cl)nccc2c1[N+](=O)[O-],IANXJOBHFPDZRW-UHFFFAOYSA-N
rxn:4:188159:228956,O=[N+]([O-])c1cc(F)cc(-c2cc(F)c(Cl)cc2F)c1OC(F)F,ZRAVJTJNKFTJBT-UHFFFAOYSA-N
rxn:4:218450:227593,COc1cc(-c2c(C)nc3c(Cl)[nH]cnc2-3)c(OC)cc1Cl,QMGUNJPNOKUBEV-UHFFFAOYSA-N
rxn:4:191724:224302,Cc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1OC(F)F,NPUOCCLXGLLGKC-UHFFFAOYSA-N
rxn:4:220436:228446,COc1cc(F)cc(-c2cc([N+](=O)[O-])cc3[nH]nc(C#N)c23)c1Cl,ZSIAPGJUFIWRTM-UHFFFAOYSA-N
rxn:4:178319:223365,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cc3[nH]ncc3cc2F)c1F,KOKDTHOGUSBRMM-UHFFFAOYSA-N
rxn:4:217478:224184,O=c1ccn(CCOc2ccc(-c3ccc4c(Cl)c([N+](=O)[O-])cnc4n3)cc2)cc1,DWAOJHGMZGYAAW-UHFFFAOYSA-N
rxn:4:219799:228410,COc1ccc(-c2ccc(F)c(OCc3nnn[nH]3)c2)c(Cl)c1F,SBEKAYDBNDHKAS-UHFFFAOYSA-N
rxn:4:220564:228771,CCc1ncc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,QUPBJDKGTKJKSI-UHFFFAOYSA-N
rxn:4:217221:228724,N#Cc1ccc(-c2ccc([N+](=O)[O-])c3nonc23)c(Cl)c1,NJUMPOKSYMAVAI-UHFFFAOYSA-N
rxn:4:178751:226043,COc1c(F)cc(Cl)c(-c2cccc(Cl)c2C(=O)C(F)(F)F)c1[N+](=O)[O-],MWRKYKHFNFVLIR-UHFFFAOYSA-N
rxn:4:217221:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc([N+](=O)[O-])c2nonc12,XHDBJYBVKCPVCC-UHFFFAOYSA-N
rxn:4:208320:228411,COc1ccc(-c2cc(C)c(C#N)nc2Cl)c(F)c1F,ROOFGRARUMZHHY-UHFFFAOYSA-N
rxn:4:220686:224294,O=[N+]([O-])c1ccccc1Oc1cccc(-c2ccc(-c3nn[nH]n3)cc2Cl)c1,VSYHVZLQVKFNIP-UHFFFAOYSA-N
rxn:4:210458:224302,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,GNRFWHDPVOMGHU-UHFFFAOYSA-N
rxn:4:205282:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C3(C(F)(F)F)N=N3)cc2F)c1F,NALXLRCXSFMRLX-UHFFFAOYSA-N
rxn:4:220837:228270,COc1cc(Cl)c(C)cc1-c1c[nH]c2ncnc(C#N)c12,ZONMXKBPEACLAQ-UHFFFAOYSA-N
rxn:4:201253:228936,COC(=O)c1ccc(-c2c(F)ncc(Cl)c2C)c([N+](=O)[O-])c1C#N,MLLAMXAJCRJNBS-UHFFFAOYSA-N
rxn:4:218439:226336,Cc1[nH]c2c(Cl)ncnc2c1-c1cc(C#N)c(C2CC2)cc1Cl,WSXXFKBNWLRMHQ-UHFFFAOYSA-N
rxn:4:214547:229141,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2ccc(F)cc2Cl)cc1,VYSTUWBHERPOAY-UHFFFAOYSA-N
rxn:4:186155:229193,O=[N+]([O-])c1ccc(OCC2CC2)c(-c2c(F)cncc2Cl)c1,CUFPHDRTLNKEPK-UHFFFAOYSA-N
rxn:4:215473:225472,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cccc(N2CCCCC2C)c1,DZEYLOHFPOHBHZ-UHFFFAOYSA-N
rxn:4:189227:229142,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2cccc(F)c2Cl)cc1F,LPFGDISHVXAXJT-UHFFFAOYSA-N
rxn:4:184359:226340,CCOC(=O)Cc1cc(F)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1C#N,FUXSZFALDGOMNX-UHFFFAOYSA-N
rxn:4:189208:227101,Cc1cc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(Cl)cc1C1CC1,JGCLDHGDSFJHCC-UHFFFAOYSA-N
rxn:4:202867:226337,CCOC(=O)c1cc(-c2cc(C3CC3)cc(C#N)c2Cl)[nH]n1,FATNKQJXYJWUDS-UHFFFAOYSA-N
rxn:4:208691:224652,CC(C)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)[nH]n1,WOIKXBRJCCBUBE-UHFFFAOYSA-N
rxn:4:216582:227578,COc1cc(OC)c(-c2ccc(N=[N+]=[N-])cc2C)cc1Cl,PPLGKQHREHTSHL-UHFFFAOYSA-N
rxn:4:214547:228427,COc1ccc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)c(F)c1Cl,YPJBZLSQIOPCDE-UHFFFAOYSA-N
rxn:4:195165:223920,CN(C(=O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)c(Cl)c1)C1CCCCC1,GIBQLZSMAPSHCS-UHFFFAOYSA-N
rxn:4:220564:228578,O=[N+]([O-])c1nc(-c2ccc(C3CC3)nc2)n[nH]1,QWGUHOIWKAJEQN-UHFFFAOYSA-N
rxn:4:208404:226655,Cc1cncc([N+](=O)[O-])c1-c1cc(Cl)cnc1N1CCCC1,IXAFHLHUKIAJIQ-UHFFFAOYSA-N
rxn:4:191555:224302,COc1cc(C#N)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1Cl,TZWIACZNTDOOGR-UHFFFAOYSA-N
rxn:2:110566:109244,Cc1cc2cc[nH]c2nc1NC(c1cn[nH]c1)C(C)C,REMPHDBGOULKEI-UHFFFAOYSA-N
rxn:2:96458:150438,Cc1c(CC(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,NZNBTFZLEDMLRB-UHFFFAOYSA-N
rxn:2:120516:158914,COc1ccc(-c2ccc3c(c2)CCC(Nc2c(N=O)c(=O)[nH]c(=O)n2C)C3)cc1,FFEBJGDJNQIOKH-UHFFFAOYSA-N
rxn:2:77440:128462,Cc1ccc(CCCC(Nc2cnon2)C(C)C)cc1C(C)(C)C,ZCVXMVLUJMUMOO-UHFFFAOYSA-N
rxn:2:74989:163807,CCCn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,FEISZCWXKTVRBF-UHFFFAOYSA-N
rxn:2:81404:167350,COc1cc(C)cc2c(NC(C)c3ccc(C)c4cnccc34)cnnc12,NXAPQFFTPSRYSL-UHFFFAOYSA-N
rxn:2:138879:136392,Cc1nc2c(NC(C)c3ccc(OCC4CC4)cc3C)n[nH]c(=O)n2n1,ZZOAFXRYQRWFRB-UHFFFAOYSA-N
rxn:2:153842:103611,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCC3(CCOC3)CC2(C)C)cc1,HNOVKRQIPBMSGC-UHFFFAOYSA-N
rxn:2:74989:171527,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3cc(C)c4nc[nH]c4c3)cc21,WEJOABRXRWDPHT-UHFFFAOYSA-N
rxn:2:115742:81380,CC(C)c1cccc(Oc2ccc(NC(c3cn[nH]c3)C(C)(C)C)cc2)c1,GNXUUHVJSHHFSY-UHFFFAOYSA-N
rxn:2:138615:169215,CCCn1nnnc1NC(CC)c1ccc(-c2cccc(C)c2OC)cc1C,ZREJFPRXHYEEKY-UHFFFAOYSA-N
rxn:2:143232:81380,COc1ccccc1Oc1c(C)cc(NC(c2cn[nH]c2)C(C)(C)C)cc1C,APTQVXFEDLPEGO-UHFFFAOYSA-N
rxn:2:147486:84841,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(c1c[nH]cn1)c1cccc(C)c1C,KOYXRICFJWGVCE-UHFFFAOYSA-N
rxn:2:106974:81380,CC(C)c1ccccc1Oc1ccc(NC(c2cn[nH]c2)C(C)(C)C)cc1,NSUZVWDVJCDFFI-UHFFFAOYSA-N
rxn:2:167192:67212,COc1ccc(Cn2[nH]c(=O)cc2NC2c3cccc(OC)c3OC2(F)F)c(OC)c1,HRSQAPLMWLHPIX-UHFFFAOYSA-N
rxn:2:153842:99393,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccc3cnoc3c2)cc1,JHSGCZMTHBGNSM-UHFFFAOYSA-N
rxn:2:74989:146808,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4c(c3)[nH]c(=O)n4C)cc21,ZBXGOPAFBPJLOQ-UHFFFAOYSA-N
rxn:2:138879:144026,COc1c(-c2ccc3c(c2)ncn3C)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,ZRDNOOVVLIENBK-UHFFFAOYSA-N
rxn:2:74989:149417,CCCn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,IPKFHWXODWKEFM-UHFFFAOYSA-N
rxn:2:138879:130375,CCOc1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,VDZDFDKBWKDFKO-UHFFFAOYSA-N
rxn:2:74989:110743,CCCn1nnnc1-c1ncccc1NC(C)c1cc(C)c(OC)c(C)c1,LCJDESZPTDPHIR-UHFFFAOYSA-N
rxn:2:74989:161725,CCCn1nnnc1-c1ncccc1NC(C)c1oc2c(C)cccc2c1CC,MLLVRVZFGDBWJS-UHFFFAOYSA-N
rxn:2:68063:145121,CCn1c(NC(C)c2cccc(N3CCc4ccccc4C3)c2)n[nH]c1=O,VUVBYIVVZTVNEI-UHFFFAOYSA-N
rxn:2:160845:81380,Cc1cccc(Oc2c(C)cc(NC(c3cn[nH]c3)C(C)(C)C)cc2C)c1,UCXWLCOFQRBSEB-UHFFFAOYSA-N
rxn:2:91355:146644,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4c(c3)c(C)nn4C)cc21,VYKSMGGELRISJG-UHFFFAOYSA-N
rxn:2:138879:118209,CCCN1CCOc2ccc(C(CC)Nc3n[nH]c(=O)n4nc(C)nc34)cc21,YMQGFWYFCDHVCH-UHFFFAOYSA-N
rxn:2:153842:84085,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc2ccoc2c1,WPIRMKWKBVTFGR-UHFFFAOYSA-N
rxn:2:74989:171788,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cc4cc[nH]c4cc3C)cc21,YULAWVPDOMJBKE-UHFFFAOYSA-N
rxn:2:74989:172471,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4ccc(C)nc4c3)cc21,JVORUNCKCOPEAN-UHFFFAOYSA-N
rxn:2:138879:171461,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccnc(OC(C)(C)C)c1,GYXMWAPSLZUHKJ-UHFFFAOYSA-N
rxn:2:74989:169205,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,PNIAINHTAAAYAC-UHFFFAOYSA-N
rxn:2:72054:109244,Cc1cc(CC(C)C)nnc1NC(c1cn[nH]c1)C(C)C,CWUGCJYSWHDDKV-UHFFFAOYSA-N
rxn:2:146530:74143,C=C=Cc1cccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)c1C,GYJQAUYRDRIUTN-UHFFFAOYSA-N
rxn:2:74989:154945,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cc(OC)c4cc[nH]c4c3)cc21,PCKNWXLOBWVYEE-UHFFFAOYSA-N
rxn:2:143486:81380,Cc1ccc(C)c(Oc2ccc(NC(c3cn[nH]c3)C(C)(C)C)cc2C)c1,RRSRAQNGENSOSW-UHFFFAOYSA-N
rxn:2:135685:146644,CCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4c(c3)c(C)nn4C)cc21,SMVHHSZOQIOXKJ-UHFFFAOYSA-N
rxn:2:74989:155178,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4c(c3)[nH]c(=O)n4C)cc21,TVLMTSLTXVIJEI-UHFFFAOYSA-N
rxn:2:169783:109244,CC(C)C(Nc1ccc(Oc2cccc(C(C)(C)C)c2)cc1)c1cn[nH]c1,GOBZYXVXWLZVHQ-UHFFFAOYSA-N
rxn:2:153842:73041,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C)c3ocnc3c2)cc1,QSZLMIKIIQQJGG-UHFFFAOYSA-N
rxn:2:68063:172006,CCn1c(NC(C)c2ccc(-c3cccc4cc(C)[nH]c34)c(C)c2)n[nH]c1=O,HVTMKIBRFPUYKN-UHFFFAOYSA-N
rxn:1:53063:2788,Oc1c(Br)cc(Br)cc1-c1cn(CC2CCCNC2)nn1,PILXNOPWIBDVRQ-UHFFFAOYSA-N
rxn:1:60006:36322,COc1cccc(Br)c1-n1cc(-c2cccc(-c3c[nH]c(=O)cc3C)c2)nn1,CAHWRNFOEFCYRA-UHFFFAOYSA-N
rxn:1:43730:23839,Brc1ccc(-n2cc(C3NCC4CCC43)nn2)c(I)c1,QEYNOEPQUSKHOQ-UHFFFAOYSA-N
rxn:1:62688:1912,CN(C)C(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,SDLMKNOCMHCYHY-UHFFFAOYSA-N
rxn:1:62688:6177,COc1ccc(-n2ccn(Cc3cn(-c4cc(I)cc(I)c4I)nn3)c(=O)c2=O)cc1Cl,YJJYYPIOKHCVHF-UHFFFAOYSA-N
rxn:1:60111:18715,Brc1cn(Cc2cn(I)nn2)nc1C1CCC1,OYVBSLWAMZPWQS-UHFFFAOYSA-N
rxn:1:41907:23205,O[C@H]1CCC[C@H]1c1cn(-c2ccc(I)cc2Cl)nn1,LAYKCIDKGHHFQS-ZANVPECISA-N
rxn:1:49432:3557,CC(C)c1cc(I)cc(C(=O)O)c1OCc1cn(C2(CI)CCNC2)nn1,ZBQMZIRTKNSAOA-UHFFFAOYSA-N
rxn:1:41718:6348,O=C(Cl)OC1(c2cn(-c3cc(Br)ccc3I)nn2)CCOC1,XOAYIFFTPWIIRO-UHFFFAOYSA-N
rxn:1:60028:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@H]3CCc4c(Br)cccc43)nn2)c1,OMBCXDMUQFFYJE-QFIPXVFZSA-N
rxn:1:41994:24238,Oc1ccc(C#CCn2cc(-c3cc(Br)ccc3I)nn2)nn1,CGQSUZDSDRBUTR-UHFFFAOYSA-N
rxn:1:60026:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@@H]3CCc4c(Br)cccc43)nn2)c1,OMBCXDMUQFFYJE-JOCHJYFZSA-N
rxn:1:47486:161,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)c(Cl)c1Cl,XKJNWZFJSFBDLF-UHFFFAOYSA-N
rxn:1:49432:7171,O=c1c(Br)cc(Cl)cn1Cc1cn(C2(CI)CCNC2)nn1,JCCLOJZVPKXGSY-UHFFFAOYSA-N
rxn:1:41816:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cc(Cl)ccc3Br)nn2)c1,XADSWPKCGVFDQI-UHFFFAOYSA-N
rxn:1:62688:1356,CC(Nc1nccc(C(=O)O)c1F)c1cn(-c2cc(I)cc(I)c2I)nn1,VIBDRCULRGSBFO-UHFFFAOYSA-N
rxn:1:41723:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccc(F)cc3I)nn2)c1,AFPHONHCHCGOOV-UHFFFAOYSA-N
rxn:1:62688:2440,CC(Nc1cc(C(=O)O)ccn1)c1cn(-c2cc(I)cc(I)c2I)nn1,GRCVCRMYSCHYAD-UHFFFAOYSA-N
rxn:1:42353:17764,Cc1cc(O)ncc1C#CCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,PVKGGIKWZZPWHB-UHFFFAOYSA-N
rxn:1:41994:31489,Oc1ccc(C#CCn2cc(-c3cc(Cl)ccc3I)nn2)nn1,WYZZSGRQDLUOMD-UHFFFAOYSA-N
rxn:1:43686:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3c(C)cccc3Br)nn2)c1,ODKUHJMZJHRTAD-UHFFFAOYSA-N
rxn:1:61582:36322,COc1ccc(Br)c(-n2cc(-c3cccc(-c4c[nH]c(=O)cc4C)c3)nn2)c1,QOOSDPDCNSUVSR-UHFFFAOYSA-N
rxn:1:62688:39706,CC(CO)(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DOLIWOBNWXHROZ-UHFFFAOYSA-N
rxn:1:41918:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccc(Cl)cc3I)nn2)c1,GWLAQJHJWWWKEZ-UHFFFAOYSA-N
rxn:1:55132:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(C3CCc4c(Br)cccc43)nn2)c1,OMBCXDMUQFFYJE-UHFFFAOYSA-N
rxn:1:57552:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4ncc(Cl)nc4N)nn3)cc21,DBJWZYLNNCTTIY-UHFFFAOYSA-N
rxn:1:41568:5741,CCC(Oc1ccccc1I)c1cn(CC=Cc2nc(Cl)ccc2O)nn1,FESZDNOOKJMFJP-UHFFFAOYSA-N
rxn:1:43689:22998,Oc1ccc(Br)nc1C#CCn1cc(-c2cc(Br)c3c(c2)CCO3)nn1,PAKGQJZXAUTLSW-UHFFFAOYSA-N
rxn:1:62688:1050,CC(C)(N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,KUBROZZGIDDDBL-UHFFFAOYSA-N
rxn:1:62458:8693,C[Si](C)(CCCI)c1cn(CC23CNCC(C2)C3)nn1,VLAAXCANANISBF-UHFFFAOYSA-N
rxn:1:41718:39502,Brc1ccc(I)c(-n2cc(-c3cccc(Nc4cn[nH]c4)c3)nn2)c1,ILFYCJZCSLBVJQ-UHFFFAOYSA-N
rxn:1:62458:2763,Oc1c(Br)cc(Cl)cc1-c1cn(CC23CNCC(C2)C3)nn1,SXZFBHRLLCOIFG-UHFFFAOYSA-N
rxn:1:53562:3265,CNC(C)Cc1cn(Cc2ccc(Br)cc2I)nn1,PVQQKLTUXHPOBK-UHFFFAOYSA-N
rxn:1:62688:23888,FC[C@H]1CNC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,WAMRKPKJFHOSBB-IONNQARKSA-N
rxn:1:62688:8701,CC1(C)CNC1c1cn(-c2cc(I)cc(I)c2I)nn1,YORSINBBOILGTO-UHFFFAOYSA-N
rxn:1:62688:5290,CCCc1nnnn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,CXWXMEVKYPLXIH-UHFFFAOYSA-N
rxn:1:62688:26922,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cnccc1Cl,SSERJFVEDFJJBP-UHFFFAOYSA-N
rxn:1:59239:39921,Cc1c(N)ccc(CCCCn2cc(-c3ccc(I)nn3)nn2)c1Cl,WDSCWHUOKLAVTI-UHFFFAOYSA-N
rxn:1:59853:2754,C[C@@H]1CNC[C@@H]1n1cc(-c2cc(Br)ccc2O)nn1,ASWGSZLOXQZHTD-PELKAZGASA-N
rxn:1:47483:161,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)cc1Cl,VULVLKDHQIXHEY-UHFFFAOYSA-N
rxn:1:57512:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4nc(Br)ccc4O)nn3)cc21,XDXGOZZLPWJXJJ-UHFFFAOYSA-N
rxn:1:47492:2763,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Br)c3O)nn2)cc1Cl,DLCBLRRSCPDJCZ-UHFFFAOYSA-N
rxn:1:62688:32036,F[C@H]1CN2CCC[C@@]2(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,RTXFTGMKJDCGOX-PSLIRLAXSA-N
rxn:1:41718:11689,OC1CCCCC1Cc1cn(-c2cc(Br)ccc2I)nn1,PLZKENXBCKTAJB-UHFFFAOYSA-N
rxn:1:62688:15024,O=c1cc(Br)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)[nH]1,PCXBSMLGSMCCTK-UHFFFAOYSA-N
rxn:1:62688:26990,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1ncccc1Cl,LMSKPHRPFOYFHC-UHFFFAOYSA-N
rxn:1:62688:23200,NCC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,VQARENPLAIXDGF-UHFFFAOYSA-N
rxn:1:43675:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3cccc(Br)c3Cl)nn2)C1,UMOMXSAOYKDSDX-UHFFFAOYSA-N
rxn:1:62688:17576,CCc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)nn1C(C)C(C)(C)C,AROHCZBAAZOWJD-UHFFFAOYSA-N
rxn:1:55948:31854,CO[C@@H](C)[C@H](N)c1cn(CCI)nn1,AOYBNGHXGDJYHO-XPUUQOCRSA-N
rxn:1:41718:2055,CC(C)(C)[C@H](N)c1cn(-c2cc(Br)ccc2I)nn1,POJDKPPEZZXTQW-GFCCVEGCSA-N
rxn:1:60111:6363,N#Cc1cnc(-c2cn(I)nn2)c(Cl)c1,DBMHYPYIRURFGS-UHFFFAOYSA-N
rxn:1:41624:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccc(Br)cc3Br)nn2)c1,BMTGHBKNDFLJIE-UHFFFAOYSA-N
rxn:1:45259:17748,O=C1Nc2c(I)cc(-c3cn(CCC#Cc4nc(Cl)ccc4O)nn3)cc2C12CC2,LTDQHQSERSFIJX-UHFFFAOYSA-N
rxn:1:59847:31956,I[C@@H]1CCCCC[C@H]1n1cc(C23CC(C4CC4)(C2)C3)nn1,QHCGHGHDABIAFF-QBBMROGASA-N
rxn:1:62688:25889,Cc1n[nH]c(N)c1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,RQROREVMVUSJEA-UHFFFAOYSA-N
rxn:1:62688:24183,NCCCC(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,TUPQSXKXYZKYLA-UHFFFAOYSA-N
rxn:1:59827:8693,C[Si](C)(CCCI)c1cn([C@H]2CCCNC2)nn1,FMRIVVFNTNHKQK-NSHDSACASA-N
rxn:1:61813:29057,CC1(C)OB(C(F)=CCC(c2cn(-c3ncc(Br)cc3Cl)nn2)C2CC2)OC1(C)C,GBEAMBZPUFEQQZ-UHFFFAOYSA-N
rxn:1:62688:15164,Cc1cccc(-n2[nH]c(=O)cc2-c2cn(-c3cc(I)cc(I)c3I)nn2)c1O,XKSPZHJRQRDLLJ-UHFFFAOYSA-N
rxn:1:49432:23628,CC(c1cn(C2(CI)CCNC2)nn1)n1cc(Br)cn1,GITVALXZGQIPJU-UHFFFAOYSA-N
rxn:1:61753:37726,Oc1c(Cl)cc(Cl)cc1-c1cn(C2COCC2(F)F)nn1,JLNRBMBYYMYUGD-UHFFFAOYSA-N
rxn:1:49163:23085,ClCc1cnc(Cl)c(-n2cc(C34CCC3CNC4)nn2)c1,VDDFSCXFOHQDMU-UHFFFAOYSA-N
rxn:1:62688:12032,CC(C)C(O)c1cn(-c2cc(I)cc(I)c2I)nn1,ORAIEVRRKZFUIP-UHFFFAOYSA-N
rxn:1:44218:17764,Cc1cc(O)ncc1C#CCCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,WEXUUKJBMVGHBK-UHFFFAOYSA-N
rxn:1:62688:23184,CCC(C)(N)c1cn(-c2cc(I)cc(I)c2I)nn1,ZVGCUQDAHUTXMU-UHFFFAOYSA-N
rxn:1:42018:6349,Cc1ccc(I)cc1-n1cc(C2(OC(=O)Cl)CCCC2)nn1,AOLAAUHYJLJNPZ-UHFFFAOYSA-N
rxn:1:57511:23620,CC(CCI)c1cn(CCCc2nc(Cl)ccc2O)nn1,BTAMCDIEOXQMJG-UHFFFAOYSA-N
rxn:1:47483:531,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(Cl)c(F)cc3Br)nn2)cc1Cl,LAPMXAZZUFCCDA-UHFFFAOYSA-N
rxn:1:62688:38928,O=C(Cl)CCCc1cn(-c2cc(I)cc(I)c2I)nn1,SCKMKABLWQZLCB-UHFFFAOYSA-N
rxn:1:62588:2840,CN1CCC(Cc2cn(C3CCCC3I)nn2)CC1,OGJOQULKAXESLT-UHFFFAOYSA-N
rxn:2:76489:150065,C=C=Cc1c(OC)ccc2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)nn3C)ccc12,VZSYNNATHBZXMG-UHFFFAOYSA-N
rxn:2:167844:67212,COc1cc(C)c(Cn2[nH]c(=O)cc2NC2c3cccc(OC)c3OC2(F)F)cc1C,VMSRVIPYDWNPNP-UHFFFAOYSA-N
rxn:2:151339:97242,CCOc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(OCC)c(OC)c2)cc1C,BMNIWFJAZSAJIA-UHFFFAOYSA-N
rxn:2:77903:131155,CCc1c(CC2CCCC2)n[nH]c1NC(c1ccccc1C)C1(C)CC1,RYDZJTFJLDKVAG-UHFFFAOYSA-N
rxn:2:138879:166647,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccc2conc2c1,AUIKFUIWWMWTAS-UHFFFAOYSA-N
rxn:2:106014:172253,Cc1nn(-c2nnn[nH]2)c(C)c1NC1CCC(c2ccc(-c3ccc4[nH]ccc4c3)cc2)CC1,VASZZWRENUMYFV-UHFFFAOYSA-N
rxn:2:74989:132151,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c(C)c1OC,JVYDKXDNMDOSCB-UHFFFAOYSA-N
rxn:2:91355:169750,CCCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,JIAYEQIIRDJPAK-UHFFFAOYSA-N
rxn:2:139209:172686,CCCC(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2cccc(C)c2OC)cc1,WWEDOYUQXZNXRQ-UHFFFAOYSA-N
rxn:2:74989:105204,CCCn1nnnc1-c1ncccc1NC(C)c1cc(OC)c(C)c(OC)c1,XBDZXUINDJOPDE-UHFFFAOYSA-N
rxn:2:138879:131601,COc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)C)c(C)c1,QRHIXTWLABRCMO-UHFFFAOYSA-N
rxn:2:147486:172994,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCCc2ccc(-c3cccc4[nH]ccc34)cc21,YHSLBUMLNSIUPN-UHFFFAOYSA-N
rxn:2:68063:167266,CCn1c(NC2CCOc3c(-c4ccc(=O)n(C(C)C)c4)cc(C)cc32)n[nH]c1=O,VLCZZMUFWFELMN-UHFFFAOYSA-N
rxn:2:68063:91754,CCn1c(NC(c2cc(C)cc(C(C)(C)C)c2OC)C2CC2)n[nH]c1=O,VKJPUQAPKSIYFH-UHFFFAOYSA-N
rxn:2:73951:145865,COc1ccc2c(c1)[nH]c1c(C(C)Nc3cn[nH]c(=O)c3)nccc12,XZUPSOMDQFFZDW-UHFFFAOYSA-N
rxn:2:153842:99030,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cccc2ccoc12,AJPSPDUKIBDGJC-UHFFFAOYSA-N
rxn:2:167596:129753,Cc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(-c3cnn(C)c3)cc2)cc1C,AJTDZUMVUBPJSG-UHFFFAOYSA-N
rxn:2:138879:133531,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(c1)COC2,RZGMVLDAICVEFR-UHFFFAOYSA-N
rxn:2:91355:146808,CCCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3ccc4c(c3)[nH]c(=O)n4C)cc21,YFEAHUQHMJQDCF-UHFFFAOYSA-N
rxn:2:153842:145604,Cc1cc2[nH]ncc2cc1-c1ccc2c(c1)CCC2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,IFBIFTAWXXGJSF-UHFFFAOYSA-N
rxn:2:74989:168058,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2c(c1)CCc1cc(OC)ccc1-2,ISGPQOQPQFCYLA-UHFFFAOYSA-N
rxn:2:135685:150438,CCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,BNCUHGIHXWYONT-UHFFFAOYSA-N
rxn:2:154223:129753,CCc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(-c3cnn(C)c3)cc2)cc1,YZVDYLWDJSJJMK-UHFFFAOYSA-N
rxn:2:147486:168666,COc1cc(-c2ccc3c(c2)oc(=O)n3C)cnc1C(C)Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,MDCOWZSOCLHSPI-UHFFFAOYSA-N
rxn:2:135685:163807,CCn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,ATNMVJUQIWYASZ-UHFFFAOYSA-N
rxn:2:153842:140473,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cccc(C)c2C)C2CC2)cc1,CZLBPYAZSGZBEF-UHFFFAOYSA-N
rxn:2:138879:85584,Cc1nc2c(NC(CC3CC3)C3Cc4ccccc4O3)n[nH]c(=O)n2n1,OQOKVRDUGGPMQK-UHFFFAOYSA-N
rxn:2:91355:154945,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3cc(OC)c4cc[nH]c4c3)cc21,HIZIQUXPRWBTLX-UHFFFAOYSA-N
rxn:2:74989:172877,CCCn1nnnc1-c1ncccc1NC1CCc2cc(C)c(-c3ccc4c(ccn4C)c3)cc21,KANBLDNKBQKMNK-UHFFFAOYSA-N
rxn:2:74989:122335,CCCn1nnnc1-c1ncccc1NC(C)c1cc(OC)c(OC)cc1C,YSNBUOWWGPARIR-UHFFFAOYSA-N
rxn:2:157098:81380,CC(C)(C)c1cccc(Oc2ccc(NC(c3cn[nH]c3)C(C)(C)C)nc2)c1,QUHSOQBSHHPORM-UHFFFAOYSA-N
rxn:2:138879:162172,CCOC(C)n1cc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)cc2C)cn1,MUVXFJSRJPXGOA-UHFFFAOYSA-N
rxn:2:77903:78305,CCc1c(CC2CCCC2)n[nH]c1NC(c1cccc(C)c1)C1(C)CC1,HNVXQKJUYKIXMQ-UHFFFAOYSA-N
rxn:2:138879:168951,Cc1nc2c(NC(C)c3cccc(-c4cccc(OC5CC5)c4)c3C)n[nH]c(=O)n2n1,LQCGAJLFATYSCZ-UHFFFAOYSA-N
rxn:2:91355:171527,CCCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3cc(C)c4nc[nH]c4c3)cc21,BDLKGUKPBJBBJR-UHFFFAOYSA-N
rxn:2:74989:170005,CCCn1nnnc1-c1ncccc1NC1CCc2cc(C)c(-c3ccc4[nH]ccc4c3)cc21,YPTNXZHVRPENFJ-UHFFFAOYSA-N
rxn:2:91355:172877,CCCn1nnnc1-c1ccncc1NC1CCc2cc(C)c(-c3ccc4c(ccn4C)c3)cc21,AEHCAOJPVXGUNI-UHFFFAOYSA-N
rxn:2:147486:109631,COc1ccc(-n2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cn2)cc1,XEUDWJMXQKPYQG-UHFFFAOYSA-N
rxn:2:72417:146644,CCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4c(c3)c(C)nn4C)cc21,OPANLCXXKAWYAU-UHFFFAOYSA-N
rxn:2:87543:161725,CCCn1nnnc1-c1cccnc1NC(C)c1oc2c(C)cccc2c1CC,UWFZUDCKIBDHLR-UHFFFAOYSA-N
rxn:2:91847:69988,COc1ccc2c(c1OC)C(Nc1[nH]nc(CC3CCCC3)c1C)CC2,CDJTXUHCHFYPDV-UHFFFAOYSA-N
rxn:2:109486:123626,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC(C)c1ccc2c(c1)CCC2,ZUQFISPJYRKKID-UHFFFAOYSA-N
rxn:2:153842:139294,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C)c(C(C)C)o2)cc1,XWOPCUPGUYQWRA-UHFFFAOYSA-N
rxn:2:135685:169750,CCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,DLLDHNMKFATXBN-UHFFFAOYSA-N
rxn:2:153842:94375,CCOc1ccccc1C(CC)Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,ATFCBHMROUNOCQ-UHFFFAOYSA-N
rxn:2:164149:144741,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(OC)c(-c3cc(N(C)C)ncn3)c2)cc1C,HVZZDFHTJCQWJJ-UHFFFAOYSA-N
rxn:2:141847:170452,Cc1ccc(C(C)Nn2cnnn2)cc1-c1ccc2c(c1)Cc1ccccc1-2,KMQGRSSCNVVBLC-UHFFFAOYSA-N
rxn:2:70047:134483,CCc1c(C(C)C(C)C)n[nH]c1NC1CCc2cccc(C(C)C)c21,TWBAGRDWFZVBHD-UHFFFAOYSA-N
rxn:2:138879:153567,CCn1ncc(C)c1-c1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,AIVJMMUBUFBTSQ-UHFFFAOYSA-N
rxn:2:153842:157397,COc1ccc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)cc1-c1[nH]ncc1C,HOGCHTGTSUIYOA-UHFFFAOYSA-N
rxn:2:72417:163807,CCn1nnnc1-c1ccncc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,BGYAHUUJAFLDIB-UHFFFAOYSA-N
rxn:2:88719:149628,Cc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3cccc4c3CCO4)cc21,UWBMYISSTWHBFY-UHFFFAOYSA-N
rxn:2:160727:81380,COc1cccc(Oc2c(C)cc(NC(c3cn[nH]c3)C(C)(C)C)cc2C)c1,WJXSNUZTUMPEAF-UHFFFAOYSA-N
rxn:2:68063:148406,CCC(Nc1n[nH]c(=O)n1CC)c1cnc(N2CCc3ccccc3C2)c(C)c1,FVCKWROWUFCJKE-UHFFFAOYSA-N
rxn:2:89356:120005,CCOc1c(C)cccc1C(C)Nc1cccnc1-c1nnnn1CC(C)C,XGBRQXJLNTYAQE-UHFFFAOYSA-N
rxn:2:111229:134926,CC(C)(C)c1ccc2c(c1)C(Nc1[nH]nc3c1CCCC3(C)C)CCC2,SZBRQKUJIVWRBA-UHFFFAOYSA-N
rxn:2:138879:170452,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5c(c4)Cc4ccccc4-5)c3)n[nH]c(=O)n2n1,KYQXYYQKYJPBCI-UHFFFAOYSA-N
rxn:2:153842:74190,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC2CC2CCC2)cc1,BHQOQQJCUPUEOD-UHFFFAOYSA-N
rxn:2:157493:149452,CC1(C)CCc2oc3ccccc3c2C1Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,VXPSEOZAILVXBH-UHFFFAOYSA-N
rxn:2:157493:91345,COc1ccc(C2(C)CC(Nc3ccc4c(c3)-n3nnnc3C3(CCC3)O4)C2)cc1,QZHCSEBHVDVQDC-UHFFFAOYSA-N
rxn:2:74989:170356,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4c(C)coc4c3)cc21,TXIIQXYDZHVXRQ-UHFFFAOYSA-N
rxn:2:138879:172810,CCOc1ccc(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2OC)cc1C,ZRKQCYSZJHCUSH-UHFFFAOYSA-N
rxn:2:153842:90239,CCC(C)(C)C(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc(C)cc1,QOUCTEXMOGBWOS-UHFFFAOYSA-N
rxn:2:91355:149417,CCCn1nnnc1-c1ccncc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,HDIAEVXTFJHRLB-UHFFFAOYSA-N
rxn:2:138879:79725,Cc1nc2c(NC(C)c3cccc(OC(C)C)c3)n[nH]c(=O)n2n1,ZYTWPYVNNLWFEI-UHFFFAOYSA-N
rxn:2:133676:146644,Cc1nn(C)c2ccc(-c3ccc4c(c3)C(Nc3nnn(C5CC5)c3C)CC4)cc12,HJOQERRIIYQYKS-UHFFFAOYSA-N
rxn:2:72410:66477,CCc1cccc2c1C(Nc1n[nH]c(C(C)(C)CC)c1C)CCC2,IRVAAVHQAOXJMH-UHFFFAOYSA-N
rxn:2:74989:156925,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,CMFXNRFYMSMSSD-UHFFFAOYSA-N
rxn:2:74989:83915,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OCC(C)C,SUBXMKKIVIVDPZ-UHFFFAOYSA-N
rxn:2:146530:163258,Cc1cc(-c2cnn(C3CCC3)c2)ccc1C(C)Nc1cc(=O)[nH]c(Cc2ccccc2)n1,AZCNRJZSMMFHTB-UHFFFAOYSA-N
rxn:2:157493:124791,COc1ccccc1C(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)C(C)C,QFIOFMWFCQBLDV-UHFFFAOYSA-N
rxn:2:74989:143269,CCCn1nnnc1-c1ncccc1NC(C)c1oc2ccc(C)cc2c1CC,IFGJZDUXHBYPJL-UHFFFAOYSA-N
rxn:2:153842:124762,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)CC2,RAKYCYGDCOQMRU-UHFFFAOYSA-N
rxn:2:138879:125732,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cc(C)cc(OC)c1,GTCGPQJOESTQPR-UHFFFAOYSA-N
rxn:2:87543:146644,CCCn1nnnc1-c1cccnc1NC1CCc2ccc(-c3ccc4c(c3)c(C)nn4C)cc21,CFAUTSDYWMZKKJ-UHFFFAOYSA-N
rxn:2:77903:69988,CCc1c(CC2CCCC2)n[nH]c1NC1CCc2ccc(OC)c(OC)c21,KVSTUUDTJQJZCA-UHFFFAOYSA-N
rxn:2:157493:83311,Cc1cccc2c1CC(C)CC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,HQRDYETWSREDIN-UHFFFAOYSA-N
rxn:2:138879:80113,Cc1nc2c(NC(C)c3c(C)c(C)c(C)c(C)c3C)n[nH]c(=O)n2n1,YIEMAHNZXJHAPG-UHFFFAOYSA-N
rxn:2:91355:162627,CCCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3ccc4nc(C)cn4c3)cc21,XXAAWIDBWWAMDO-UHFFFAOYSA-N
rxn:2:73951:172273,COc1c(-c2cccc(OC3CC3)c2)cccc1C(C)Nc1cn[nH]c(=O)c1,PTPVVXLRHWXWMC-UHFFFAOYSA-N
rxn:2:76489:169205,Cc1c(-c2ccc3c(c2)C(Nc2cc(-c4ccc(=O)[nH]n4)nn2C)CC3)ccc2cc[nH]c12,JJPMLHYKWBMTQJ-UHFFFAOYSA-N
rxn:2:91355:155178,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4c(c3)[nH]c(=O)n4C)cc21,RPNMJZLPBJGBJY-UHFFFAOYSA-N
rxn:2:109486:100712,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC(C)c1cc(C)c(C)c(C)c1,LWSVTWGRAJZFIW-UHFFFAOYSA-N
rxn:2:153842:127250,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccc3c(c2)OCC3)cc1,ISPCYBMHVWLVQE-UHFFFAOYSA-N
rxn:2:157363:69998,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3ccoc3)cc2)cc1C,CXIGPXQCVDWSRX-UHFFFAOYSA-N
rxn:2:74989:107281,CCCOc1c(C)cccc1C(C)Nc1cccnc1-c1nnnn1CCC,DCMPHOXCBYGSFV-UHFFFAOYSA-N
rxn:2:91355:163807,CCCn1nnnc1-c1ccncc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,SDUWCQJBYZTTNS-UHFFFAOYSA-N
rxn:2:153842:138864,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccccc2OCC2CCC2C)cc1,PVVACVRUCCTWPN-UHFFFAOYSA-N
rxn:2:81212:87267,CC(C)C(Nc1nnn[n-]1)c1cccc(C(C)(C)C)c1,PXYXVUHQORXZTE-UHFFFAOYSA-N
rxn:2:138879:136034,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(C)c1C,YNNRXYBMDCVFLL-UHFFFAOYSA-N
rxn:2:74989:150438,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,USONHZUMMRKWNC-UHFFFAOYSA-N
rxn:2:146530:129753,CC(Nc1cc(=O)[nH]c(Cc2ccccc2)n1)c1ccc(-c2cnn(C)c2)cc1,YKOGBQFEQARPJS-UHFFFAOYSA-N
rxn:2:74989:152271,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c(-c2ccc3nc(C)[nH]c3c2)c1,ZVWMHCGXVZYHCP-UHFFFAOYSA-N
rxn:2:143829:124033,COc1cc(Cn2[nH]c(=O)cc2NC2c3cccc(OC)c3OC2C)ccc1C,PLLORWYREBNDNK-UHFFFAOYSA-N
rxn:2:74989:120005,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OCC,BWAUBMXRWFHHRB-UHFFFAOYSA-N
rxn:2:125033:157397,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)C2CCC2)cc1-c1[nH]ncc1C,XFOWVMLCWVWQGD-UHFFFAOYSA-N
rxn:2:74989:97167,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1-c1ccco1,FVWQRYRDDMIKBW-UHFFFAOYSA-N
rxn:2:77903:105013,CCc1c(CC2CCCC2)n[nH]c1NC1CCOc2ccc(C)c(C)c21,RFZPTSJEOADHOM-UHFFFAOYSA-N
rxn:2:152600:81380,CCc1ccccc1Oc1ccc(NC(c2cn[nH]c2)C(C)(C)C)cc1C,KKSDNJFQVVECHT-UHFFFAOYSA-N
rxn:2:74989:139868,CCCn1nnnc1-c1ncccc1NC(C)c1cc(C)c(OC)c(OC)c1,FJQOQDMQAQXZMA-UHFFFAOYSA-N
rxn:2:87213:115391,CCc1c(C(C)CC)n[nH]c1NC1CCCCC1C(C)(C)C,ZQLRTKNMMNETNE-UHFFFAOYSA-N
rxn:2:87543:171527,CCCn1nnnc1-c1cccnc1NC1CCCc2ccc(-c3cc(C)c4nc[nH]c4c3)cc21,OSPJKFDWVGCORB-UHFFFAOYSA-N
rxn:2:157363:106423,COc1ccc(C(C)Nc2cc(=O)[nH]n2Cc2cc(C)c(OC)c(C)c2)cc1OC,DEUZTRLBMTYBBN-UHFFFAOYSA-N
rxn:2:138879:142933,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(-c2ccnc(N3CCCC3)n2)cc1,SPGJIKRIJBXXMU-UHFFFAOYSA-N
rxn:2:137744:153813,COc1ccc(C(C)Nc2cc(=O)[nH]n2CC2CC2)cc1-c1ccc2o[nH]c(=O)c2c1,TVNGLDXIEOFJFR-UHFFFAOYSA-N
rxn:2:75259:81380,Cc1c(NC(c2cn[nH]c2)C(C)(C)C)cccc1OC(C)c1ccccc1,YFZPTOHPZSGSPP-UHFFFAOYSA-N
rxn:2:74989:138370,CCCn1nnnc1-c1ncccc1NC(C)c1cc(OC)c(C)cc1OC,WKPJNWJGLUKSSV-UHFFFAOYSA-N
rxn:2:138879:68687,COc1c(C)ccc2c1CCCC2Nc1n[nH]c(=O)n2nc(C)nc12,RBIDXQNYXRROBC-UHFFFAOYSA-N
rxn:2:138879:147744,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2c(C)cnn2C)c1,JQMGCYIGFBLJPD-UHFFFAOYSA-N
rxn:2:138879:147306,CCn1cc(-c2ccc3[nH]cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c3c2)ccc1=O,ZQOBJJWSIFDLDU-UHFFFAOYSA-N
rxn:2:74989:113973,CCCn1nnnc1-c1ncccc1NC(C)c1cc(OC)c2c(c1OC)OCO2,UNJZICCKAPZTFO-UHFFFAOYSA-N
rxn:2:139863:156925,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,JTXBIQHJSSXSBU-UHFFFAOYSA-N
rxn:2:138879:69270,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC1CC2CCC1C2,CURZLVDTLGRNPU-UHFFFAOYSA-N
rxn:2:76489:163807,Cc1c(-c2ccc3c(c2)C(Nc2cc(-c4ccc(=O)[nH]n4)nn2C)CCO3)ccc2c1cnn2C,HELIGYWDVSWZFS-UHFFFAOYSA-N
rxn:2:68063:173197,CCn1c(NC(C)c2ccc(-c3cc4cccc(OC)c4[nH]3)cc2OC)n[nH]c1=O,VBTUPNVBECZMNF-UHFFFAOYSA-N
rxn:2:99137:150438,CCn1nnnc1-c1ccnc(NC2CCCc3ccc(-c4cnn5cccnc45)cc32)c1,SMNKXQKLUJYWAO-UHFFFAOYSA-N
rxn:2:147486:124713,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cccc(C(C)C)c1,AMDFOQGRXKMCGO-UHFFFAOYSA-N
rxn:2:87543:169750,CCCn1nnnc1-c1cccnc1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,QOOVXXLFDQFFCL-UHFFFAOYSA-N
rxn:2:74989:150390,CCCn1nnnc1-c1ncccc1NC(C)c1cn(C)c2nccc(OC)c12,IKWGGHMFXYWTLH-UHFFFAOYSA-N
rxn:2:74989:170124,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc(OC)c(C)c2)oc1C(C)C,BCNDIFNXQQAFOJ-UHFFFAOYSA-N
rxn:2:74989:115667,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c(OC)c1C,LWMAZCAVXNWVFD-UHFFFAOYSA-N
rxn:2:73951:169697,COc1cc(C)ccc1-c1cc(C)c(C(C)Nc2cn[nH]c(=O)c2)c(C)c1,GBUZIHLKVHJVCQ-UHFFFAOYSA-N
rxn:2:74989:171889,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2ccccc2c1OCc1ccccc1,TZCJNQZNMUQQJN-UHFFFAOYSA-N
rxn:2:138879:169231,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccccc4C(C)C)c3)n[nH]c(=O)n2n1,PKDKTTJDYWIBON-UHFFFAOYSA-N
rxn:2:74989:150483,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2ccccc2c1OC(C)C,BEASKDKOLWFSOC-UHFFFAOYSA-N
rxn:2:136355:157426,COc1cc2c(cc1-c1cnn(CC3CC3)c1)CCC2Nc1cccc(-c2ccc(=O)[nH]n2)c1,FPTWFVLANJARCD-UHFFFAOYSA-N
rxn:2:74989:146646,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2ccccc2c1OCC,BQXJOASGBORXAF-UHFFFAOYSA-N
rxn:2:153842:74209,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc3cccc(C)c3o2)cc1,MKMLVASSXIYHCZ-UHFFFAOYSA-N
rxn:2:146360:106463,Cc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2cccc(-c3cc[nH]n3)c2)c(C)c1,HXAIZAZGYRYAHA-UHFFFAOYSA-N
rxn:2:74989:79474,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1OC(C)C,GPCPYFIATYKPGB-UHFFFAOYSA-N
rxn:2:70047:156284,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,QCCZDTSBPSBXAS-UHFFFAOYSA-N
rxn:2:153842:131894,COc1ccc2c(c1)CCC(C)C2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,NYUSHIVMHUXPLZ-UHFFFAOYSA-N
rxn:2:76489:156925,Cn1nc(-c2ccc(=O)[nH]n2)cc1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,OBOLBSKRSMRJGA-UHFFFAOYSA-N
rxn:2:68063:170842,CCC(Nc1n[nH]c(=O)n1CC)c1cccc(-c2ccccc2OC(C)C)c1,SZHBVLBNOARRCT-UHFFFAOYSA-N
rxn:2:70047:150592,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(-c3ccnc4[nH]ccc34)cc21,YQJCCPVQHAXFRF-UHFFFAOYSA-N
rxn:2:88851:169084,CCCOc1ccccc1-c1ccc2c(c1)CCC(Nc1c(C(C)C)cn[nH]c1=O)C2,QTFBGYHSKNYNLV-UHFFFAOYSA-N
rxn:2:87213:143840,CCc1c(C(C)CC)n[nH]c1NC1CCCc2ccc(-c3cccc4nn(C)cc34)cc21,UXLHOIMXZIZZCL-UHFFFAOYSA-N
rxn:2:74989:71484,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2occc2c1OC,WJEBBLYOFVVIQO-UHFFFAOYSA-N
rxn:2:74989:124813,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(-c2ccco2)c1OC,BTOZIIWIONNZNF-UHFFFAOYSA-N
rxn:2:87543:105204,CCCn1nnnc1-c1cccnc1NC(C)c1cc(OC)c(C)c(OC)c1,KGNSGXIOPDXSGT-UHFFFAOYSA-N
rxn:2:145112:74804,Cc1cc(C(F)(F)c2nnn[nH]2)cc(C)c1NC1CCC2(CC1)CC2,TZZLZVUTENDUMG-UHFFFAOYSA-N
rxn:2:74989:170817,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4c(C)coc4c3)cc21,KFLHWHPLWNQXBH-UHFFFAOYSA-N
rxn:2:87543:170978,CCCn1nnnc1-c1cccnc1NC1CCCc2ccc(-c3ccc(C)c4[nH]ncc34)cc21,BRHJONZJRCRWQQ-UHFFFAOYSA-N
rxn:2:74989:80786,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(-c2ccoc2)c1OC,UYTCSAWQNQYIBP-UHFFFAOYSA-N
rxn:2:143189:170488,COc1ccc(-c2ccc(C(Nc3nc4c(ncn4N=O)c(=O)[nH]3)C3CC3)cc2)c(C)c1,ZNOSFVHTLOPDCO-UHFFFAOYSA-N
rxn:2:91355:170978,CCCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3ccc(C)c4[nH]ncc34)cc21,FQDJJHQNQVXLIP-UHFFFAOYSA-N
rxn:2:116100:149495,COc1ccc(OC)c(-c2ccc3c(c2)CCC(Nc2c(N=O)c(=O)[nH]c(=O)n2OC)C3)c1,ZZKGKDXJUZXANK-UHFFFAOYSA-N
rxn:2:162671:162718,CC(Nc1cccc2c(=O)[nH][nH]c(=O)c12)c1ncc(-c2ccc3c(c2)CCO3)cn1,VCPFKMSUAITUCR-UHFFFAOYSA-N
rxn:2:75319:164469,Cc1ccc2c(NC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)c(C)c3)cnnc2c1,NJATULHYTVKJLI-UHFFFAOYSA-N
rxn:2:107193:81380,Cc1cc(OC(C)c2ccccc2)ccc1NC(c1cn[nH]c1)C(C)(C)C,CJTIAVOQHBPMIP-UHFFFAOYSA-N
rxn:2:74989:160081,CCCn1nnnc1-c1ncccc1NC(C)c1cn(C)c2nccc(C3CC3)c12,SRBFRCAQNDLXNZ-UHFFFAOYSA-N
rxn:2:138879:149510,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(c4)ncn5C)cc3C)n[nH]c(=O)n2n1,BWXAFBKEYRMBJH-UHFFFAOYSA-N
rxn:2:153842:77910,CCCc1ccnc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c1,YXKGIVCZCKCFBT-UHFFFAOYSA-N
rxn:2:135685:160081,CCn1nnnc1-c1ncccc1NC(C)c1cn(C)c2nccc(C3CC3)c12,NVJNUTSNUPZWCK-UHFFFAOYSA-N
rxn:2:138879:167186,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cc2nccnc2cc1C,RNRFZXJXZPRJNX-UHFFFAOYSA-N
rxn:2:135685:164537,CCn1nnnc1-c1ncccc1NC(C)c1cn(C)c2nccc(C(C)(C)C)c12,AXIMUTOMMHAHDV-UHFFFAOYSA-N
rxn:2:138879:127803,Cc1nc2c(NC(c3ccc(C)c(C)c3)C3CC3)n[nH]c(=O)n2n1,QMEYZJKTXBOBHX-UHFFFAOYSA-N
rxn:2:153842:84841,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2c[nH]cn2)c2cccc(C)c2C)cc1,QXECICZIHOPUDH-UHFFFAOYSA-N
rxn:2:143421:130953,CCC(Nc1cc(=O)[nH]n1Cc1ccc(OC)cc1)c1cc(OC)c(OC)cc1C,YRCNAHDNCCFWFM-UHFFFAOYSA-N
rxn:2:167611:84466,COc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(OC)c(OCC(C)C)c2)cc1C,UUQLTRVUMPFLLA-UHFFFAOYSA-N
rxn:2:129990:156925,Cc1c(CC2CC2)n[nH]c1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,GCZGAOMXPZZGDK-UHFFFAOYSA-N
rxn:2:81212:103466,Cc1ccc(C(Nc2nnn[n-]2)C2CC2)cc1C(C)(C)C,FCTDXZJNBDPIFN-UHFFFAOYSA-N
rxn:2:135685:171527,CCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3cc(C)c4nc[nH]c4c3)cc21,RZRCIULXOSHLIF-UHFFFAOYSA-N
rxn:2:138879:101429,Cc1nc2c(NC(C)c3cccc(OC4CCC4)c3)n[nH]c(=O)n2n1,ZCHHLUIRDCAEDZ-UHFFFAOYSA-N
rxn:2:138879:156438,CCn1cc(-c2ccc3oc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)cc3c2)ccc1=O,TUBNNQKELHGRHT-UHFFFAOYSA-N
rxn:2:74989:164537,CCCn1nnnc1-c1ncccc1NC(C)c1cn(C)c2nccc(C(C)(C)C)c12,SGIOBTCIXODXNA-UHFFFAOYSA-N
rxn:2:87543:132151,CCCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c(C)c1OC,LBSFYIIDMMDOQT-UHFFFAOYSA-N
rxn:2:89865:147263,Cc1cc(C(C)Nc2cc3cc[nH]c3nn2)ccc1-c1ccc2c(=O)[nH]ncc2c1,UNJRLCCPFPXFBZ-UHFFFAOYSA-N
rxn:2:147486:147673,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc2ccc(C)c(C)c2o1,WNHTVRREIHGLNV-UHFFFAOYSA-N
rxn:2:96458:164702,Cc1c(CC(C)(C)C)n[nH]c1NC1c2c(n(C)c3ccccc23)CCC1C,PBJRZXVRINMXSH-UHFFFAOYSA-N
rxn:2:153842:123437,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cnn(CC)c1C,HOMJIGVPBJUHAK-UHFFFAOYSA-N
rxn:2:135685:157495,CCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cccc4c(C)[nH]nc34)cc21,CCMDSCBKBWAKDG-UHFFFAOYSA-N
rxn:3:50803:2703:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5(C(F)(F)F)CC5)nn4)cc3)CC2)c1C,JAOYQBLAVDSYEA-UHFFFAOYSA-N
rxn:3:49156:28656:94056,COCC(C(=O)NC1(CC2CC2)CC1)n1cc(-c2cc(F)ccc2C(F)F)nn1,FBHYVHYJAGIIQA-UHFFFAOYSA-N
rxn:3:50803:24137:103392,CC(C)[C@H](CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)c1ccccc1,JZEHGHRIYWJTHI-FSSWDIPSSA-N
rxn:3:60338:6155:68370,Cc1cc(C)c([C@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c(C)c1,VHHXPYDUJPOGKK-FQEVSTJZSA-N
rxn:3:50803:6549:85776,C[C@H](CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccc2ccccc2c1,YFDXFFQPWOKLRD-LJQANCHMSA-N
rxn:3:50803:31532:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5(F)CCC5)nn4)cc3)CC2)c1C,AHKGDBILACEYOY-UHFFFAOYSA-N
rxn:3:50803:23188:71741,N#CC1(Cc2cn(-c3ccc(C(=O)NCC(F)c4ccc5c(c4)CCO5)cc3)nn2)CC(F)(F)C1,KDDISNWUQPQHEV-UHFFFAOYSA-N
rxn:3:50803:6549:105984,Cc1ccc2cc(CCNC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)oc2c1,AYYXCRIKZLJRQD-UHFFFAOYSA-N
rxn:3:50803:6549:72691,Cc1c(C(C)NC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)oc2ccccc12,PHAAMJJZJPUUFV-UHFFFAOYSA-N
rxn:3:60338:39496:71228,CCC(CC)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccc(C)cc1C,WAYOGOQCAAPDRR-UHFFFAOYSA-N
rxn:3:43541:7037:142033,CONC(=O)c1ccc(C#CCn2cc(CN(C3CC3)C3CC3)nn2)c(C(F)(F)F)c1,DYKYRJNHXROOCL-UHFFFAOYSA-N
rxn:3:50803:12191:107813,CCC(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1ccccc1,FRAUBUODSFJOGP-UOKKUGRISA-N
rxn:3:50803:23186:103436,CC(C)(CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)Cc1ccc2c(c1)OCO2,HSTQKJIIEHIQOU-ICSRJNTNSA-N
rxn:3:50803:3846:76155,CC(Cc1ccc2c(c1)CCC2)NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,ONMYXYCMGZMHEG-UHFFFAOYSA-N
rxn:3:60580:881:140905,C=CC[C@@H](C(=O)NC1CCOC1CC)n1cc(-c2cc(C)cc(F)c2)nn1,IXXMHEOGPZDMET-AVAKVYKDSA-N
rxn:3:59820:927:88237,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,TWYCYYZDLAHUPG-UHFFFAOYSA-N
rxn:3:43541:1179:88237,Cn1cccc1-c1cn(CC#Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,MFRXWMDUXVONHC-UHFFFAOYSA-N
rxn:3:60580:38261:80143,C=CC[C@@H](C(=O)NC(CC1CC1)c1ccccc1)n1cc(-c2ccc(F)cc2)nn1,SDUKUWZWDSOSRI-YANBTOMASA-N
rxn:3:50803:6549:73169,Cc1c([C@@H](C)NC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)oc2ccccc12,PHAAMJJZJPUUFV-QGZVFWFLSA-N
rxn:3:59820:1665:88237,Cc1cccc(C)c1-c1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,KDUHYDPBZZHPHJ-UHFFFAOYSA-N
rxn:3:60580:38890:85539,C=CC[C@@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2cccc(F)c2F)nn1,WXXRKSXCRBWEML-RUINGEJQSA-N
rxn:3:59820:9154:131989,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NC[C@@H]3CC3(F)F)cc(C(F)(F)F)c2)nn1,NSPQBMIFVMNEPR-KRWDZBQOSA-O
rxn:3:60580:38261:98273,C=CC[C@@H](C(=O)NC1CCC1(C)C1CC1)n1cc(-c2ccc(F)cc2)nn1,QIBDCKWTYQJNFX-JSOIOWGOSA-N
rxn:3:50803:23188:88613,C[C@@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc(C2CC2)cc1,NLNYNCWGNGLFTB-QGZVFWFLSA-N
rxn:3:60338:6155:139505,CCC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1ccccc1C,VMXJCGXPRLWWDX-UHFFFAOYSA-N
rxn:3:60338:927:85019,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCC(C)(C)C#N)nn2)c1)C1CC1c1ccco1,OUGSBUSYZTXNOJ-UHFFFAOYSA-N
rxn:3:50803:3846:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5CC(F)C5)nn4)cc3)CC2)c1C,BYYKVOXXEVOVMD-UHFFFAOYSA-N
rxn:3:50803:12191:80394,O=C(NCC1(Cc2ccccc2)CC1)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,KTCKLMWSFJZNLO-FCHUYYIVSA-N
rxn:3:59820:9154:137874,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NOC(C)C3CC3)cc(C(F)(F)F)c2)nn1,NTSWUTSISPOEIJ-UHFFFAOYSA-O
rxn:3:50803:6549:136226,C[C@@H](NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccc2ccccc2c1,CMJRKLFMGXSQIF-GOSISDBHSA-N
rxn:3:50803:6549:124149,C[C@@H](CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1cccc2ccccc12,BNGGXFQBGHYMRW-IBGZPJMESA-N
rxn:3:50803:32621:89998,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)c1C,FIOMIMQYTSXOCE-GOSISDBHSA-N
rxn:3:60580:38333:107705,C=CC[C@@H](C(=O)NC(CC)C1CC1C)n1cc(-c2cccc(F)c2)nn1,ZVKVJLBZSLLKKA-NHVHCCGRSA-N
rxn:3:41420:12092:113646,CCONC(=O)c1ccc(C=CCn2cc(CC(C)C)nn2)c(C(F)(F)F)c1,WTRQEVJFILHZDC-UHFFFAOYSA-N
rxn:3:60582:38890:75206,C=CC[C@H](C(=O)N[C@@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2F)nn1,VYVKDQCWQBJNSX-WAPNNBGYSA-N
rxn:3:59820:12191:92846,CC1(C)C2CCC(C2)C1(C)NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,DIVUNMUPQVUNCJ-MPYLLNATSA-N
rxn:3:50803:543:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5c(F)c(F)nc(F)c5F)nn4)cc3)CC2)c1C,LREZUAYCHHECPD-UHFFFAOYSA-N
rxn:3:50803:32622:89998,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc([C@H]4CCC(F)(F)C4)nn3)cc2)c1C,FIOMIMQYTSXOCE-SFHVURJKSA-N
rxn:3:60338:38940:140697,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1)c1ccoc1,QKTPOXLZJREUJQ-QHCPKHFHSA-N
rxn:3:49156:38333:101457,COCC(C(=O)N[C@@H](c1ccccc1)C1CCC1)n1cc(-c2cccc(F)c2)nn1,CDLRKPXQOOEBSE-KEKNWZKVSA-N
rxn:3:49156:38590:124880,COCC(C(=O)NC1(C2CCCC2)CC1)n1cc(-c2cc(F)cc(F)c2)nn1,TYXSSKBMPYLXIM-UHFFFAOYSA-N
rxn:3:60582:38333:75812,C=CC[C@H](C(=O)NC1(Cc2ccccc2)CC(F)(F)C1)n1cc(-c2cccc(F)c2)nn1,ROBFSKPHFNQDHS-OAQYLSRUSA-N
rxn:3:50803:23188:69450,CC1(C2(C)CC2NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CC1,FBMKKQXSQCQZES-UHFFFAOYSA-N
rxn:3:50803:23188:128731,C[C@@H](CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,WNLKCYBEGJBMMX-KRWDZBQOSA-N
rxn:5:199058:223319:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3cc(C)c4[nH]ncc4c3)c(C)ccc12,RDNGONXQUGTFGC-UHFFFAOYSA-N
rxn:5:178712:223456:228142,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(CCC)c1,SGFQSNICZYVHOJ-UHFFFAOYSA-N
rxn:5:199058:223314:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3ccc4[nH]ncc4c3C)c(C)ccc12,YZVWTRALNHUGPH-UHFFFAOYSA-N
rxn:5:177277:227113:223456,Cc1cc(F)c(C2CC2)cc1-c1cc(OCC(C)C)cc(-c2ccc(=O)[nH]n2)c1,VNMKLWSHPUZCQA-UHFFFAOYSA-N
rxn:5:194936:223456:228207,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cnc1F,YLIUSOOKURATKP-UHFFFAOYSA-N
rxn:5:198230:225872:223456,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)c(F)c(N2CCCC2)c1,SVPCHHXFXYOLGT-UHFFFAOYSA-N
rxn:5:192965:227206:223456,Cc1cc(Oc2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc2c(c1C)COC2=O,XHLKLMSRNCXSNR-UHFFFAOYSA-N
rxn:5:198621:223324:223373,Cc1cc(-c2cccc3c(-c4c(F)ccc5[nH]ncc45)ccnc23)cc2[nH]ncc12,UUENPGNOVZIOQB-UHFFFAOYSA-N
rxn:5:196765:229112:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc(=O)n(C)c1,DGZZFCCSGKPJNZ-UHFFFAOYSA-N
rxn:5:199055:225853:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3ccc(-n4ccnc4C)cc3F)ccc12,JQHIFLMRSSCWIB-UHFFFAOYSA-N
rxn:5:182843:223456:225934,O=C1CCc2c1cc(-c1ccc(=O)[nH]n1)cc2-c1cnc(C(F)(F)F)c(C2CC2)c1,HCNXVTZWPYPSBV-UHFFFAOYSA-N
rxn:5:181852:223456:226360,Cn1nccc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2C(C)(C)C)c1,LPYLAUNNBCEDGM-UHFFFAOYSA-N
rxn:5:198685:228349:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cnn(C2CCOC2)c1,UBQLEHMGHKMXAX-UHFFFAOYSA-N
rxn:5:198666:223456:226912,Cc1cc(CC(C)C)cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,FCKATWWOMXASOU-UHFFFAOYSA-N
rxn:5:195090:223234:227115,Cc1cc(-c2cc(-c3ccc(-c4ncc[nH]4)cc3)ccc2[N+](=O)[O-])c(F)cc1C1CC1,QYJFWPRKVMZAON-UHFFFAOYSA-N
rxn:5:196677:223456:227921,COC(C)c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCCC2)c1,CSBYLODZVNBNKP-UHFFFAOYSA-N
rxn:5:193461:223233:227115,Cc1cc(-c2cc(-c3ccc(-c4ccn[nH]4)cc3)ccc2C(=O)N2CCCCC2)c(F)cc1C1CC1,QKKYCYIMXAADRC-UHFFFAOYSA-N
rxn:5:181852:223456:226398,Cc1nccn1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2C(C)(C)C)c1,SCFQAPBVKRLIIJ-UHFFFAOYSA-N
rxn:5:195790:223456:228888,N#Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c(F)cn1,MQRJVMQMITYPCW-UHFFFAOYSA-N
rxn:5:194934:227107:228888,C#Cc1nc(-c2cc(C#N)ncc2F)ccc1-c1cc(C)cc(C2CC2)c1F,YAJBBLCGQNPWSV-UHFFFAOYSA-N
rxn:5:182891:223324:227827,Cc1ccc(C2CC2)cc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,ODIHQZLXAXZIMC-UHFFFAOYSA-N
rxn:5:195528:223456:225490,CCc1cnc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccccc2F)cc1,TXLQEBQBXCWMMX-UHFFFAOYSA-N
rxn:5:199069:225417:223324,CCOc1ccc2ccccc2c1-c1ccnc2c(-c3cc(C)c4cn[nH]c4c3)c(C)ccc12,LGYWWRGHVYIZBJ-UHFFFAOYSA-N
rxn:5:181957:223367:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc3[nH]ccc3c2F)cc1,WGVDHXMUUVZVHM-UHFFFAOYSA-N
rxn:5:180677:223456:225841,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(F)cc(-n2cnc(C)c2)c1,WUPRAKVIVMKIIP-UHFFFAOYSA-N
rxn:5:196788:228666:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc2ocnc2c1,KNDDKIJZHACSMU-UHFFFAOYSA-N
rxn:5:195924:223456:228876,O=c1ccc(-c2cc(-c3cnn(C4CC4F)c3)c(-c3ccoc3)cn2)n[nH]1,MEKQOLXLPWIVJX-UHFFFAOYSA-N
rxn:5:188957:225862:223456,Cc1cnn(-c2cc(F)cc(-c3cnc(-c4ccc(=O)[nH]n4)cc3OCC(C)C)c2)c1,JOPIVXXKUIMFDW-UHFFFAOYSA-N
rxn:5:197566:226924:223456,CCc1cc2ccc(-c3cc(C)cc(C4CC4)c3C)cc2nc1-c1ccc(=O)[nH]n1,KOFLOTVKUBWGAE-UHFFFAOYSA-N
rxn:5:181203:223234:227115,CC(=O)c1ccc(-c2ccc(-c3ncc[nH]3)cc2)c(-c2cc(C)c(C3CC3)cc2F)c1,SMBBKKDDWQFDOD-UHFFFAOYSA-N
rxn:5:181549:223456:226134,CC(=O)c1c(C)cc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,ZPJUNKWRDIBSIM-UHFFFAOYSA-N
rxn:5:199060:226854:228892,COc1ccc(F)c(-c2ccnc3cc(-c4cc(F)nc(C#N)c4)c(C)cc23)c1[N+](=O)[O-],ZQAVDJDCFUPLMB-UHFFFAOYSA-N
rxn:5:198645:223329:223456,Cc1ccc2cn[nH]c2c1-c1cnc2cc(-c3ccc(=O)[nH]n3)ccc2c1,VEUZBPLBMGGLGN-UHFFFAOYSA-N
rxn:5:179197:226134:223456,Cc1c(-c2ccc(OC3CC3)c(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,YLPOILRXMIGMQP-UHFFFAOYSA-N
rxn:5:180874:227997:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)ccc1F,FBXDOJHZILWYLO-UHFFFAOYSA-N
rxn:5:191915:223456:226191,CC(C#N)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CCCC2)ccc1F,YUSUYACYPNPALT-UHFFFAOYSA-N
rxn:5:194934:228023:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1ccc2nccnc2c1,BSOMPJZBRMEMBL-UHFFFAOYSA-N
rxn:5:199058:223324:228335,COc1ccnc(OC)c1-c1ccnc2c(-c3cc(C)c4cn[nH]c4c3)c(C)ccc12,MNLLRZMRUMFQFV-UHFFFAOYSA-N
rxn:5:194934:227107:223428,C#Cc1nc(-c2ccc(/C=N\O)cc2)ccc1-c1cc(C)cc(C2CC2)c1F,OCSVSFQRFCWZSV-WGARJPEWSA-N
rxn:5:199076:228044:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cc(C)cn4ccnc34)c2c1,NAGOZONLLYOMSN-UHFFFAOYSA-N
rxn:2:87543:149417,CCCn1nnnc1-c1cccnc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,PYCREKRNESYCCH-UHFFFAOYSA-N
rxn:2:74989:165967,CCCn1nnnc1-c1ncccc1NC(C)c1cc(C)c2cccc(CC)c2n1,YNMDROYKFSHCPD-UHFFFAOYSA-N
rxn:2:145112:71787,Cc1cc(C(F)(F)c2nnn[nH]2)cc(C)c1NC1CCC(C2CC2)C1,CKAFOHCQRICEMJ-UHFFFAOYSA-N
rxn:2:87543:150390,CCCn1nnnc1-c1cccnc1NC(C)c1cn(C)c2nccc(OC)c12,LNZVEBHVQMPTLE-UHFFFAOYSA-N
rxn:2:91355:160600,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3c[nH]c4cnc(OC)cc34)cc21,YYWNOPANPOOCNT-UHFFFAOYSA-N
rxn:2:89356:149417,CC(C)Cn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,WVVWMPDBGIALCR-UHFFFAOYSA-N
rxn:2:133962:117379,CCC(C)C(Nc1[nH]nc(CC(C)C(C)(C)C)c1C)c1ccccc1,ZYJDKHDWEDWIEX-UHFFFAOYSA-N
rxn:2:87543:163807,CCCn1nnnc1-c1cccnc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,GAKZOGRSWWDNHO-UHFFFAOYSA-N
rxn:2:74989:150501,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4c(c3)ncn4CC)cc21,LABPBXWSIHJNIB-UHFFFAOYSA-N
rxn:2:74989:138864,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1OCC1CCC1C,QZLWWRGAJFVGIY-UHFFFAOYSA-N
rxn:2:87543:160081,CCCn1nnnc1-c1cccnc1NC(C)c1cn(C)c2nccc(C3CC3)c12,MKQHATXDARDEDJ-UHFFFAOYSA-N
rxn:2:165766:111389,CC(C)(C)c1ccccc1Oc1ccc(NC(c2cnn[nH]2)C2CC2)nc1,DBNHFYACFYXMKY-UHFFFAOYSA-N
rxn:2:74989:171861,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(C)c(-c2ccc3[nH]ccc3c2)c1,AOCOQIJKKUDUHN-UHFFFAOYSA-N
rxn:2:138879:146363,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cccc(OC(C)=O)c1,QVDQNRVECGODQB-UHFFFAOYSA-N
rxn:2:138879:100663,CCc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CC2)cc1,IWOFCRCJYNYYPW-UHFFFAOYSA-N
rxn:2:74989:160600,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3c[nH]c4cnc(OC)cc34)cc21,XBDHOYKBUFWXKB-UHFFFAOYSA-N
rxn:2:73951:169241,Cc1cc(C(C)Nc2cn[nH]c(=O)c2)ccc1-c1ccc2cccnc2c1C,VDGOGBCHHQVGFK-UHFFFAOYSA-N
rxn:2:74989:114286,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1OCCC(C)C,KDMCVPYCGNEOHR-UHFFFAOYSA-N
rxn:2:86497:146644,CCn1nnnc1-c1cccnc1NC1CCc2ccc(-c3ccc4c(c3)c(C)nn4C)cc21,LOAOMUYRJTXEIW-UHFFFAOYSA-N
rxn:2:72410:163807,CCC(C)(C)c1[nH]nc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)c1C,TUPRVFGRUHGGKI-UHFFFAOYSA-N
rxn:2:141733:163807,Cc1c(C2CCC2)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,NELIDSCJJUYMFL-UHFFFAOYSA-N
rxn:2:87543:138370,CCCn1nnnc1-c1cccnc1NC(C)c1cc(OC)c(C)cc1OC,FWYFIYCJIPSQEV-UHFFFAOYSA-N
rxn:2:91355:150501,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4c(c3)ncn4CC)cc21,ZDWYKBRQUCGFQS-UHFFFAOYSA-N
rxn:2:86497:164537,CCn1nnnc1-c1cccnc1NC(C)c1cn(C)c2nccc(C(C)(C)C)c12,UQHKBKHJXMOMRP-UHFFFAOYSA-N
rxn:2:170622:111389,Cc1cc(NC(c2cnn[nH]2)C2CC2)ccc1Oc1ccccc1C(C)C,RCLRSROOPPZCMV-UHFFFAOYSA-N
rxn:2:74989:146529,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2ccccc2c1OCC1CC1,JUFRLXKFXBNYKE-UHFFFAOYSA-N
rxn:2:74989:77928,CCCn1nnnc1-c1ncccc1NC(C)c1cc2c(cc1OCOC)OCC2,WHGSVQPZHSILSZ-UHFFFAOYSA-N
rxn:2:74989:147265,CCCn1nnnc1-c1ncccc1NC(C)c1cn(C)c2cccc(OC)c12,BVFNBQLGEMOSBJ-UHFFFAOYSA-N
rxn:2:91355:160081,CCCn1nnnc1-c1ccncc1NC(C)c1cn(C)c2nccc(C3CC3)c12,YETXBTUAMPKWEN-UHFFFAOYSA-N
rxn:2:138879:68715,CCc1ccc(C(CC)Nc2n[nH]c(=O)n3nc(C)nc23)c(CC)c1,FWJRDSHOVACHDR-UHFFFAOYSA-N
rxn:2:138879:98449,COc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)C)cc1C,BVJHLJBAQMOPDH-UHFFFAOYSA-N
rxn:2:135685:101612,CCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OC(C)C,LOUFKLSOZQHALD-UHFFFAOYSA-N
rxn:2:91355:166104,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4nc(C)[nH]c4n3)cc21,WBTHNJXRGSQZRL-UHFFFAOYSA-N
rxn:2:167341:109244,Cc1cccc(C)c1OCCc1ccccc1NC(c1cn[nH]c1)C(C)C,VUJVHSOQBIJIIP-UHFFFAOYSA-N
rxn:2:138879:73856,CCOc1ccc2c(c1)CCCCC2Nc1n[nH]c(=O)n2nc(C)nc12,WINOJKJFTOBVSF-UHFFFAOYSA-N
rxn:2:74989:169319,CCCn1nnnc1-c1ncccc1NC1CCCc2c(C)cc(-c3ccc4[nH]ccc4c3)c(C)c21,HUESDJHUSXXHCA-UHFFFAOYSA-N
rxn:2:74989:145060,CCCn1nnnc1-c1ncccc1NC(C)c1cc(C)cc2c(C)cc(C)nc12,HNVPZTJTXDZPKZ-UHFFFAOYSA-N
rxn:2:153842:74469,COc1ccc2c(c1)CC(C)C2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,WSNGVQHBYOEODQ-UHFFFAOYSA-N
rxn:2:133676:163807,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C4CC4)c2C)CCO3)ccc2c1cnn2C,VDEBOWKBWMDYAE-UHFFFAOYSA-N
rxn:4:214547:229144,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2cc(F)ccc2Cl)cc1,MAPWVCWHCQHINW-UHFFFAOYSA-N
rxn:4:214547:227173,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2cc3ccccc3nc2Cl)cc1,VPIAYDYBKYDFNO-UHFFFAOYSA-N
rxn:4:214547:229219,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2ccccc2Cl)cc1,YXFNPZYTCGWSEX-UHFFFAOYSA-N
rxn:4:191774:228331,CCOc1nccc(-c2ccc(OC)c([N+](=O)[O-])c2F)c1Cl,KXGYWBMHLHPOHL-UHFFFAOYSA-N
rxn:4:185770:228244,COc1cc(C)c(-c2ccc(OCCON)c(Cl)c2)cc1Cl,RMJLQCSTUJCFHN-UHFFFAOYSA-N
rxn:4:181865:223282,C[Si](C)(C)c1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)c(Cl)c1F,CFVHJJZTBLRRLW-UHFFFAOYSA-N
rxn:4:219804:227101,Cc1cc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)c(Cl)cc1C1CC1,AFMAGRUYDZFLGV-UHFFFAOYSA-N
rxn:4:210460:225939,Cc1ccc(-c2cnc(C(F)(F)F)c(C(C)C)c2)c2ncc(C#N)c(Cl)c12,LSCZSCVLFIFTID-UHFFFAOYSA-N
rxn:4:181541:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)cc(C3COC3)c2)c1[N+](=O)[O-],JNYLPVNPSDYUOH-UHFFFAOYSA-N
rxn:4:186346:229151,CC(C)COc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C#N)cn1,SOCMQJQZJDYYDO-UHFFFAOYSA-N
rxn:4:219642:222469,COc1ccc(CNC(=O)c2ccc(-c3cnccc3OC3CCN(c4nc5c(cc4C#N)CCC5)C3)cc2)cc1,TVYMLGBAPQPBKW-UHFFFAOYSA-N
rxn:4:220564:227318,CC(C)Cc1ncc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,LDPPLGBPSRVDBW-UHFFFAOYSA-N
rxn:4:180584:222872,COc1cc(C(=O)NC2CC2)ccc1-c1ccc(OC(F)F)c2ccccc12,VJAOWGVUOGDZKF-UHFFFAOYSA-N
rxn:4:181865:227593,COc1cc(-c2ccc([Si](C)(C)C)c(F)c2Cl)c(OC)cc1Cl,YLSVBSHWKDLEHM-UHFFFAOYSA-N
rxn:4:209922:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc3onc(Cl)c3cc2[N+](=O)[O-])ccc1Cl,HYUUXMGKOYJJFP-UHFFFAOYSA-N
rxn:4:196041:226344,COc1cc(-c2ccc(F)cc2C2=NOC(=O)C2)c(C2CC2)cc1Cl,CDZVCBAJIZTAQX-UHFFFAOYSA-N
rxn:4:195005:223385,N#Cc1c(F)c(Cl)cc(-c2cc(C=NO)ccc2Cl)c1F,ZHCFUCVITGUSGJ-UHFFFAOYSA-N
rxn:4:191767:228427,COc1ccc(-c2ccc(OC)c([N+](=O)[O-])c2Cl)c(F)c1Cl,WNNKYKRAJSVVMM-UHFFFAOYSA-N
rxn:4:189208:227832,Cc1cc(C2CC2)ccc1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,SDPGIWNJTSDNTL-UHFFFAOYSA-N
rxn:4:181865:227578,COc1cc(OC)c(-c2ccc([Si](C)(C)C)c(F)c2Cl)cc1Cl,OAOCAETZJMJLKY-UHFFFAOYSA-N
rxn:4:214547:229142,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2cccc(F)c2Cl)cc1,BHPRLJWRAFOGAV-UHFFFAOYSA-N
rxn:4:214547:229139,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2c(F)cccc2Cl)cc1,OLZGFXVCCAWHCN-UHFFFAOYSA-N
rxn:4:208320:228446,COc1cc(F)cc(-c2cc(C)c(C#N)nc2Cl)c1Cl,AXYBJQKBNGXXMS-UHFFFAOYSA-N
rxn:4:188221:227986,O=C(C[N+](=O)[O-])c1ccc(-c2ccc(Cl)c(C3CC3)c2)cc1,BNQJGRCMFNBLOR-UHFFFAOYSA-N
rxn:4:218117:223440,Clc1ccn2c(-c3ccc(C4CC4)[nH]3)nnc2c1,SEPWTUDKGUBLLF-UHFFFAOYSA-N
rxn:4:218450:228426,COc1cc(Cl)cc(F)c1-c1c(C)nc2c(Cl)[nH]cnc1-2,ZWYZANBFZWAXAV-UHFFFAOYSA-N
rxn:4:206025:226710,C[Si](C)(C)c1c(F)ccc(-c2c[nH]c(C(=O)N3CCCC3)c2)c1F,GBFXHLXJTYBHKC-UHFFFAOYSA-N
rxn:4:208301:228427,COc1ccc(-c2cnc(C#N)cc2C)c(F)c1Cl,QVEAYTXPYIWNPN-UHFFFAOYSA-N
rxn:4:214547:227101,Cc1cc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)c(Cl)cc1C1CC1,ITPJOZKSUNJJNY-UHFFFAOYSA-N
rxn:4:218220:227109,Cc1cc(Cl)c(C2CC2)cc1-c1cc2[nH]n[n+]([O-])c2cc1F,KXTYGUKZEPTHPU-UHFFFAOYSA-N
rxn:4:188159:228943,O=[N+]([O-])c1cc(F)cc(-c2c(F)ccc(Cl)c2F)c1OC(F)F,DYAAFIDVHAZGIL-UHFFFAOYSA-N
rxn:4:196041:226927,Cc1c(C)c(C)c(-c2ccc(F)cc2C2=NOC(=O)C2)c(C)c1C,RTCOLXAHHFCLGL-UHFFFAOYSA-N
rxn:4:208320:228424,COc1cc(F)c(Cl)cc1-c1cc(C)c(C#N)nc1Cl,WFMCSWCMDZPHMM-UHFFFAOYSA-N
rxn:4:188596:229117,CCOc1c(-c2ccnc(Cl)c2C)cc(Cl)cc1[N+](=O)[O-],PIDONJCOKRGHSE-UHFFFAOYSA-N
rxn:4:214547:223282,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1,YXFCJAFRXPDCIX-UHFFFAOYSA-N
rxn:4:209922:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc3onc(Cl)c3cc2[N+](=O)[O-])cc(F)c1F,JLCOTPRSDWMALY-UHFFFAOYSA-N
rxn:1:62688:2078,NCC1CCCC1C(=O)c1cn(-c2cc(I)cc(I)c2I)nn1,CXNCTIFJOSZULT-UHFFFAOYSA-N
rxn:1:62547:2788,Oc1c(Br)cc(Br)cc1-c1cn(CC23CCC2CNC3)nn1,DYHOGFQLQOIFFO-UHFFFAOYSA-N
rxn:1:42275:23748,Cc1ccnc(Cl)c1C#CCn1cc([C@H]2C[C@H](n3cc(CBr)nn3)C2)nn1,DYYAWGIFBNARQS-CTYIDZIISA-N
rxn:1:41711:23636,O[C@@H]1CCC[C@@H]1c1cn(-c2ccc(I)cc2Br)nn1,PJKQUKJOCHYTEI-NOZJJQNGSA-N
rxn:1:47132:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3c(C)ccnc3Cl)nn2)c(C)c1Br,WJHJLACUKIXJPR-UHFFFAOYSA-N
rxn:1:41994:20555,Nc1c(-c2cn(CC#Cc3ccc(O)nn3)nn2)cnc(Cl)c1I,IUBUFWLNJSQINI-UHFFFAOYSA-N
rxn:1:59110:14232,Cc1c(I)cccc1-c1cn(CCCCc2nc(Br)ccc2O)nn1,UIFZXVKXJYDNKX-UHFFFAOYSA-N
rxn:1:43669:1227,CC1(C)CCC(O)(c2cn(CC#Cc3ccc(Br)cc3O)nn2)C1,MZARTKHIZZWKTH-UHFFFAOYSA-N
rxn:1:47132:14232,Cc1ccnc(Cl)c1C(O)C(O)Cn1cc(-c2cccc(I)c2C)nn1,KNDTXQKPXKINSX-UHFFFAOYSA-N
rxn:1:42246:23749,Nc1ccc(C#CCn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c(Cl)c1,XHSIFCPGJSHMHB-AKAXFMLLSA-N
rxn:1:60111:17508,O=Cc1cc(C2CCC2)n(Cc2cn(I)nn2)n1,IBBQKFZVRDKCCN-UHFFFAOYSA-N
rxn:1:51777:8693,CC1(CCn2cc([Si](C)(C)CCCI)nn2)N=N1,UGDBULJQJFCTIB-UHFFFAOYSA-N
rxn:1:42668:23749,Nc1ccc(C#CCn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c(Cl)c1Cl,YDMGZFKKJYNSQQ-XBXGTLAGSA-N
rxn:1:62688:39479,CC1CCCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,MJJCDMFBRDERBL-UHFFFAOYSA-N
rxn:1:62688:2168,CNC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,CVUIUMBVPCNLQA-UHFFFAOYSA-N
rxn:1:62895:2251,CCC1CCC(N)(c2cn([C@H](C)c3ccc(Br)cc3F)nn2)CC1,WSIXLWNQSGOQSH-WHENESEISA-N
rxn:1:49433:12244,Brc1ccc(I)c(OCc2cn(C3(CI)CNC3)nn2)c1,IMRXEXYMPBNKOR-UHFFFAOYSA-N
rxn:1:59986:2500,O=C(Cl)OC1(c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)CCCCC1,PVSRFKFPPKTWSR-UHFFFAOYSA-N
rxn:1:43650:1227,CC1(C)CCC(O)(c2cn(CC#Cc3ccc(Br)cc3Cl)nn2)C1,XQQWZWXDWOVSLM-UHFFFAOYSA-N
rxn:1:47483:38162,COc1c(Cl)cc(Cl)cc1-c1cn(CC(O)C(O)c2cc(Cl)c(N)cc2Cl)nn1,UBTNPQYVCHGFND-UHFFFAOYSA-N
rxn:1:42532:1227,CC1(C)CCC(O)(c2cn(CC#Cc3cc(F)cc(Cl)c3O)nn2)C1,YXZFICRJNCMYAV-UHFFFAOYSA-N
rxn:1:43669:3402,Oc1cc(Br)ccc1C#CCn1cc(C2(O)CCC23CCCC3)nn1,ZFUVUCIJUJNOQY-UHFFFAOYSA-N
rxn:1:60812:8693,C[Si](C)(CCCI)c1cn([C@@H]2CCC[C@H]2OC(=O)Cl)nn1,NBNIIKAJOPTCGK-GHMZBOCLSA-N
rxn:1:41568:5742,CCC(Oc1cccc(I)c1)c1cn(CC=Cc2nc(Cl)ccc2O)nn1,MJDJNOIDOKQDBW-UHFFFAOYSA-N
rxn:1:64596:39535,Ic1ccccc1Cn1cc(C2(C3CC3)CC2)nn1,QMLIXVGUWFKILM-UHFFFAOYSA-N
rxn:1:62688:26338,Nc1c(Br)cnc(Br)c1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,ICZCKAFBFJEPJY-UHFFFAOYSA-N
rxn:1:62688:39408,NC(CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,HDSXGPBVMMTEQP-UHFFFAOYSA-N
rxn:1:62688:38410,NC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,YWTQUKUROWIARC-UHFFFAOYSA-N
rxn:1:42145:3402,Oc1ccc(Cl)cc1C#CCn1cc(C2(O)CCC23CCCC3)nn1,FNNZDWNIQNWAKM-UHFFFAOYSA-N
rxn:1:49433:2754,Oc1ccc(Br)cc1-c1cn(C2(CI)CNC2)nn1,RTHVRILIXQWUIY-UHFFFAOYSA-N
rxn:1:42145:1227,CC1(C)CCC(O)(c2cn(CC#Cc3cc(Cl)ccc3O)nn2)C1,MEWJMNDCKCRMIZ-UHFFFAOYSA-N
rxn:1:53562:28631,O=C(O)C1CCC(c2cn(Cc3ccc(Br)cc3I)nn2)N1,HBGANLXNUCUAOS-UHFFFAOYSA-N
rxn:3:50803:24137:107813,CCC(CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)c1ccccc1,JWKYTYLKPVFSNM-XHEPWMPHSA-N
rxn:3:60338:32416:96344,CC1(C#N)CC(c2cn(-c3cc(C(=O)NC4(CCCc5ccccc5)CC4)ccc3C(F)(F)F)nn2)C1,JNWJYPWOLLAEAI-UHFFFAOYSA-N
rxn:3:50803:24137:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,UGILUOVAUBQKLM-XHEPWMPHSA-N
rxn:3:49156:38901:94056,COCC(C(=O)NC1(CC2CC2)CC1)n1cc(-c2ccc(F)cc2C(F)(F)F)nn1,LJOUDULUIWIAGN-UHFFFAOYSA-N
rxn:3:60338:2123:87957,CC(C)(CC1Cc2ccccc2C1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,OHULGZJKQFKREP-UHFFFAOYSA-N
rxn:3:50803:543:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(-c4c(F)c(F)nc(F)c4F)nn3)cc2)CC1,WNVGHISSMAIZMV-UHFFFAOYSA-N
rxn:3:60338:2582:105655,O=C(N[C@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3(CF)CC3)nn2)c1,BAQNYHDGILKTDG-VWLOTQADSA-N
rxn:3:50803:2123:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)c1ccccc1,YLVUQUZTCSADPA-UHFFFAOYSA-N
rxn:3:60338:709:128639,CC=Cc1cn(-c2cc(C(=O)NCc3c(C)cc(OC)cc3C)ccc2C(F)(F)F)nn1,ZGGAXEYWEDZZMH-UHFFFAOYSA-N
rxn:3:50803:23188:72117,N#CC1(Cc2cn(-c3ccc(C(=O)N[C@H]4C[C@@]45CCc4ccccc45)cc3)nn2)CC(F)(F)C1,QJXUKIGFVXHBJA-WIOPSUGQSA-N
rxn:3:52723:1179:78789,Cn1cccc1-c1cn(CCC2CC2c2cc(F)cc(C(=O)NC34CCC5CC(CC(C5)C3)C4)c2)nn1,BGBCZMQITNMIER-UHFFFAOYSA-N
rxn:3:60582:2607:90418,C=CC[C@H](C(=O)NC(c1ccccc1)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,JGCLUQQKGSJRJX-MIHMCVIASA-N
rxn:3:41420:12229:77976,O=C(Nc1ccco1)c1ccc(C=CCn2cc(C34CC(C3)C4)nn2)c(C(F)(F)F)c1,INEACBXLAWEPLF-UHFFFAOYSA-N
rxn:3:60338:38940:141519,COc1ccc2c(c1)CCCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,UJCPGQPWIHRVDW-UHFFFAOYSA-N
rxn:3:60338:709:92507,CC=Cc1cn(-c2cc(C(=O)NCC(C)(C(C)C)C(C)C)ccc2C(F)(F)F)nn1,GHHKPWJBKLDHCS-UHFFFAOYSA-N
rxn:3:50803:12191:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,RFBVIECSUCVDNN-UOKKUGRISA-N
rxn:3:50803:2123:89998,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)c1C,FIOMIMQYTSXOCE-UHFFFAOYSA-N
rxn:3:50803:32416:85776,C[C@H](CNC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1)c1ccc2ccccc2c1,DOTCMZBNZINARI-FIUJZTRUSA-N
rxn:3:50803:32416:133918,Cc1ccc(C(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c(C)c1,ITANFJANTKVVDS-UHFFFAOYSA-N
rxn:3:50803:39714:137533,C[C@@H](CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)c1ccc2ccccc2c1,PNJCRSSVYABEGY-IBGZPJMESA-N
rxn:3:60338:2934:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4ccc(F)c(F)c4F)nn3)c2)c(C)c1,GAHYCIYLKYLKKI-UHFFFAOYSA-N
rxn:3:50803:32195:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(-c4cc(F)cnc4F)nn3)cc2)CC1,PQQRWOYQJGSCQQ-UHFFFAOYSA-N
rxn:3:50803:6549:77337,C[C@H](NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccc2ccccc2c1,CMJRKLFMGXSQIF-SFHVURJKSA-N
rxn:3:50803:24137:141614,C[C@@H](NC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)C(C)(C)c1ccccc1,ZJGKFYCIGSFJJV-HBGVWJBISA-N
rxn:3:50803:24137:125928,CC[C@H](CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)c1ccccc1,JWKYTYLKPVFSNM-HBGVWJBISA-N
rxn:3:50803:39269:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5CCC5)nn4)cc3)CC2)c1C,CLNCIJZRTGAKOF-UHFFFAOYSA-N
rxn:3:43543:39055:88237,O=C(NOC1CC1)c1cc(C#CCn2cc(-c3cnc4ccccn34)nn2)cc(C(F)(F)F)c1,NIHIZZQBMJJFDO-UHFFFAOYSA-N
rxn:3:60338:32416:129136,Cc1cc(C)c(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)c(C)c1,XWTAXKBVNQEJLO-UHFFFAOYSA-N
rxn:3:41420:2577:113646,CCONC(=O)c1ccc(C=CCn2cc(C(C)(C)CF)nn2)c(C(F)(F)F)c1,HMZHYLCFGLIMBS-UHFFFAOYSA-N
rxn:3:50803:24137:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)c1ccccc1,FSPOZTPXGGKKNP-UXHICEINSA-N
rxn:3:60338:2123:131290,COc1ccc([C@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c(C)c1,IUSKDSSYIPHYIG-MYJWUSKBSA-N
rxn:3:60580:1683:97951,C=CC[C@@H](C(=O)N[C@@H]1c2ccccc2C[C@H]1C)n1cc(C=Cc2ccccc2)nn1,KXIFDVDGTWQJQR-DKLXNKCPSA-N
rxn:3:60338:12191:80973,COc1ccc2c(c1C)CCC[C@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,RMTVGKDNVMKTFO-KSEOMHKRSA-N
rxn:3:50803:2582:137013,Cc1ccc(C2(CNC(=O)c3ccc(-n4cc(C5(CF)CC5)nn4)cc3)CC2)c(C)c1,LSANBUCKBGJBFG-UHFFFAOYSA-N
rxn:3:60580:38333:69112,C=CC[C@@H](C(=O)NCC1(C(C)C)COC1)n1cc(-c2cccc(F)c2)nn1,VTFCWIZTBQMUPG-SFHVURJKSA-N
rxn:3:50803:23188:125928,CC[C@H](CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,HLPPGXPJSSMKBH-GOSISDBHSA-N
rxn:3:60338:2123:95130,Cc1ccccc1CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)CC1,BYOGDIHQDRKING-UHFFFAOYSA-N
rxn:5:196788:229112:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc(=O)n(C)c1,UEVCSIHHALLZEP-UHFFFAOYSA-N
rxn:5:194934:227982:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C)cc(OC)c1C,MVBUPGINMBJNRM-UHFFFAOYSA-N
rxn:5:199058:223248:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3cnc4[nH]c(=O)ccc4c3)c(C)ccc12,IYXAYGMHCABBSO-UHFFFAOYSA-N
rxn:5:198661:223324:223373,Cc1cc(-c2nccc3c(-c4c(F)ccc5[nH]ncc45)cccc23)cc2[nH]ncc12,NNOGQUDSDWIYHS-UHFFFAOYSA-N
rxn:5:194934:228576:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C#N)ccc1C,WKLGWYWUIMTTHF-UHFFFAOYSA-N
rxn:5:181961:223329:223456,Cc1ccc(-c2ccc(-c3c(C)ccc4cn[nH]c34)cc2)cc1-c1ccc(=O)[nH]n1,KBKTUTHRKNCKHJ-UHFFFAOYSA-N
rxn:5:198120:227838:223456,Cc1ccc(C2CC2)c(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,ZZNCXNAARJSFEL-UHFFFAOYSA-N
rxn:5:182846:223456:225623,O=C1CCc2cc(-c3ccc(=O)[nH]n3)cc(-c3cccc(OC4CCOCC4)c3)c21,ZWWUCAJTMANJJS-UHFFFAOYSA-N
rxn:5:198685:223378:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cnc2c(c1)NCCO2,GUAVEBHKOKHIJT-UHFFFAOYSA-N
rxn:5:182846:223456:225625,O=C1CCc2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(OC4CCCC4)ccc3F)c21,PZZPKJODMHQKJU-UHFFFAOYSA-N
rxn:5:196765:228737:223456,COc1ccc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)c(C)n1,WNMBEMHTDVZCOI-UHFFFAOYSA-N
rxn:5:199058:223324:229292,Cc1ccc2c(-c3ccoc3C)ccnc2c1-c1cc(C)c2cn[nH]c2c1,CNFNOLLIYSRCPD-UHFFFAOYSA-N
rxn:5:180874:225944:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(F)cc(F)c(OC(C)C)c1F,HRVOYPXMEWLRON-UHFFFAOYSA-N
rxn:5:178616:226676:227998,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2ccc(F)cc2C2CC2)o1,TUCIGVSDRKSWEA-UHFFFAOYSA-N
rxn:5:196765:228239:223456,COc1nc(C)c(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)cc1C,IGNBZDXSXJLCEG-UHFFFAOYSA-N
rxn:5:178616:226676:228696,COCc1ccc(-c2oc(C(=O)OC)cc2-c2ccc(-n3cccn3)cc2F)cn1,RCAJNUBBDMTQBA-UHFFFAOYSA-N
rxn:5:196788:227613:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cnn(C2CCOCC2)c1,XBGSADXLSGNXLR-UHFFFAOYSA-N
rxn:5:181957:228036:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cn3ccnc3cc2C)cc1,XHHVNCMZGKZWRV-UHFFFAOYSA-N
rxn:5:182499:223324:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2cn[nH]c2c1,NCGQLFMERVWQQE-UHFFFAOYSA-N
rxn:5:198666:223456:227106,Cc1cc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc1C1CC1,FZPTYWXPRRFBQT-UHFFFAOYSA-N
rxn:5:194946:228630:223324,CCc1cc(F)cc(-c2cccc(-c3cc(C)c4cn[nH]c4c3)c2C#N)c1,QATHQZOBJCKIHV-UHFFFAOYSA-N
rxn:5:199092:223324:223373,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c2nccc(-c3c(F)ccc4[nH]ncc34)c2c1,USGMAPWTCVWUAS-UHFFFAOYSA-N
rxn:5:194934:225857:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2ccc(C)n2)c1,VRMZXRJPOYZENT-UHFFFAOYSA-N
rxn:5:183061:226369:223456,Cc1ccccc1-n1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)cn1,ZRBZEMKSVBUERO-UHFFFAOYSA-N
rxn:5:194934:226134:228027,C#Cc1nc(-c2ccc3cncnc3c2)ccc1-c1cc(C#N)cc(C2CC2)c1C,BYBIVXZBQYMOEM-UHFFFAOYSA-N
rxn:5:178712:223456:226369,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2ccccc2C)c1,XDWGWUAFTNPTML-UHFFFAOYSA-N
rxn:5:198685:226907:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cccc2c1CCC21CC1,CRNDEWFQWRENBO-UHFFFAOYSA-N
rxn:5:198685:228374:223456,Cc1cc([N+](=O)[O-])ccc1-c1cc2nc(-c3ccc(=O)[nH]n3)oc2cc1C,JJTBPVCJCJMZGC-UHFFFAOYSA-N
rxn:5:178616:226676:223403,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2ccc3cn[nH]c3c2)o1,XNQYDIOVYDNXEF-UHFFFAOYSA-N
rxn:5:199128:227831:223456,CCc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccc(C)nc23)cc1C,IBNQOBJPBMEQRY-UHFFFAOYSA-N
rxn:5:190649:223234:227115,CCOC(=O)c1cnc2cc(-c3ccc(-c4ncc[nH]4)cc3)ccc2c1-c1cc(C)c(C2CC2)cc1F,WNRSGEUHTQTVHZ-UHFFFAOYSA-N
rxn:5:196083:227837:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C(C)C)cc(C2CC2)c1,GXPZHAYWKSSNAA-UHFFFAOYSA-N
rxn:5:181576:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C)cc(C#N)cc1C1CC1,NZWSSNHFPQTHSR-UHFFFAOYSA-N
rxn:5:180876:223456:228509,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C(C)C)cc1,VEJFABJPHSSTIR-UHFFFAOYSA-N
rxn:5:180880:223456:228328,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(OCC)nc2F)c1,HCDMZNYXTNXAHV-UHFFFAOYSA-N
rxn:5:199275:226924:223456,Cc1cc(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2C)c(C)c(C2CC2)c1,KJRXZKWXTBHKBY-UHFFFAOYSA-N
rxn:5:194934:228535:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1coc2ccccc12,QXADBKCUROJPRW-UHFFFAOYSA-N
rxn:2:135685:146529,CCn1nnnc1-c1ncccc1NC(C)c1ccc2ccccc2c1OCC1CC1,MFFSQBGMBUJAIA-UHFFFAOYSA-N
rxn:2:122566:163807,Cc1c(C2CC2C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,ICBUSYIXMQSXEY-UHFFFAOYSA-N
rxn:2:95534:163807,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C)CCO3)ccc2c1cnn2C,YOHJTOCLPHCDDM-UHFFFAOYSA-N
rxn:2:88719:169750,Cc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,JEYPVLAHJUYKEK-UHFFFAOYSA-N
rxn:2:88719:169152,COc1ccc(-c2ccc3c(c2)C(Nc2[nH]nc(C(C)C)c2C)CCC3)c(C)c1OC,WUJJVQJZAGCJCL-UHFFFAOYSA-N
rxn:2:91355:169539,CCCn1nnnc1-c1ccncc1NC1c2ccccc2-c2ccc(-c3ccc4cn[nH]c4c3)cc21,IQQZAXOYOXDUAF-UHFFFAOYSA-N
rxn:2:139863:169750,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,OCAJYHCRTIBYHO-UHFFFAOYSA-N
rxn:2:74989:158024,CCCn1nnnc1-c1ncccc1NC(C)c1c(OC)cc(OC)c2ccoc12,IIYBFNOFASCYKO-UHFFFAOYSA-N
rxn:2:135685:138244,CCn1nnnc1-c1ncccc1NC(C)c1ccc(C)cc1OC(C)C,FIPWURJYVMWECV-UHFFFAOYSA-N
rxn:2:88719:163807,Cc1c(C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,RYDCIRAIXPVQGE-UHFFFAOYSA-N
rxn:2:135685:133832,CCn1nnnc1-c1ncccc1NC(C)c1ccccc1OCC(C)C,NKNIKANVJGZODE-UHFFFAOYSA-N
rxn:2:138879:156348,Cc1nc2c(NC(C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3C)n[nH]c(=O)n2n1,SVGZICVOKDDCOD-UHFFFAOYSA-N
rxn:2:74989:170957,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2cccc(OC)c2)oc1C(C)C,NWLKLDHHIFWFLF-UHFFFAOYSA-N
rxn:2:170622:117713,Cc1cc(NC(c2nnn[nH]2)C2CC2)ccc1Oc1ccccc1C(C)C,PBZVZXCLTMZJAJ-UHFFFAOYSA-N
rxn:2:138879:156324,Cc1nc2c(NC(C)c3c[nH]c4ccc(-c5ccc6c(c5)ncn6C)cc34)n[nH]c(=O)n2n1,XIHIEUKETUZFNN-UHFFFAOYSA-N
rxn:2:133676:171527,Cc1cc(-c2ccc3c(c2)C(Nc2nnn(C4CC4)c2C)CCC3)cc2[nH]cnc12,OVKDACFYDZRZDW-UHFFFAOYSA-N
rxn:2:72410:156925,CCC(C)(C)c1[nH]nc(NC2CCCc3ccc(-c4c[nH]c5cccnc45)cc32)c1C,ZNZZZCMCJQUCIW-UHFFFAOYSA-N
rxn:2:129990:163807,Cc1c(CC2CC2)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,BSAYINKOSMLKDJ-UHFFFAOYSA-N
rxn:2:135685:163388,CCn1nnnc1-c1ncccc1NC(C)c1ncc(-c2ccc3c(cnn3C)c2C)cc1OC,BFJSJDYTDATZIT-UHFFFAOYSA-N
rxn:2:137800:164537,CC(Nc1cccnc1-c1nnnn1C(C)C)c1cn(C)c2nccc(C(C)(C)C)c12,VVSWWYVJELDFFU-UHFFFAOYSA-N
rxn:2:74989:162262,CCCn1nnnc1-c1ncccc1NC(C)c1ncc(-c2cn(C)c3ccccc23)cc1OC,SKCOHNXRSWFYPJ-UHFFFAOYSA-N
rxn:2:135685:171884,CCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc(OC)cc2)oc1C1CC1,DWIACGYJSBIMME-UHFFFAOYSA-N
rxn:2:74989:173005,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc(OC)c(CC)c2)oc1C1CC1,FRKSIBQJIBDLIZ-UHFFFAOYSA-N
rxn:2:86497:160081,CCn1nnnc1-c1cccnc1NC(C)c1cn(C)c2nccc(C3CC3)c12,PIFSOEOLBZGAFV-UHFFFAOYSA-N
rxn:2:135685:165967,CCc1cccc2c(C)cc(C(C)Nc3cccnc3-c3nnnn3CC)nc12,SOELYILJJKPOAK-UHFFFAOYSA-N
rxn:2:73951:136392,Cc1cc(OCC2CC2)ccc1C(C)Nc1cn[nH]c(=O)c1,KOYCDVNJKKRGGF-UHFFFAOYSA-N
rxn:2:87543:173005,CCCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc(OC)c(CC)c2)oc1C1CC1,ZDAMGZUEZSPHSY-UHFFFAOYSA-N
rxn:2:138879:89884,Cc1nc2c(NC3CCCOc4c(C(C)C)cccc43)n[nH]c(=O)n2n1,BONMLORARIHUEG-UHFFFAOYSA-N
rxn:2:141733:144074,Cc1c(C2CCC2)n[nH]c1NC1COc2ccc(-c3ccc4nn(C)cc4c3)cc21,DIBYKQVSJRWUGQ-UHFFFAOYSA-N
rxn:2:91355:172773,CCCn1nnnc1-c1ccncc1NC1c2ccccc2-c2ccc(-c3ccc4[nH]ncc4c3)cc21,FMJINYHRPWZBNA-UHFFFAOYSA-N
rxn:2:138879:141864,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc2c(c1)CCCC2,GOMPDYFDNREWMY-UHFFFAOYSA-N
rxn:2:98955:163807,Cc1c(-c2ccc3c(c2)C(Nc2[nH]nc4c2CCCC4C)CCO3)ccc2c1cnn2C,MURBJOTYGPOGRZ-UHFFFAOYSA-N
rxn:2:120721:163807,CCn1nnc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)c1C1CC1,ZZYLFZGJGIIYST-UHFFFAOYSA-N
rxn:2:138879:131337,Cc1nc2c(NC(C)c3cccc4c3CCO4)n[nH]c(=O)n2n1,XZJAYDOYIMKPOG-UHFFFAOYSA-N
rxn:2:97817:163807,CCC(C)c1[nH]nc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)c1C,SDHSOKKGQFTXDV-UHFFFAOYSA-N
rxn:2:141733:149417,Cc1c(C2CCC2)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,MBZVRXSWHKVHMI-UHFFFAOYSA-N
rxn:2:135685:150483,CCn1nnnc1-c1ncccc1NC(C)c1ccc2ccccc2c1OC(C)C,QCNWPIHTUFRCGB-UHFFFAOYSA-N
rxn:2:74989:124193,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c2c1CCC2,MWJSEGJXSSVZRC-UHFFFAOYSA-N
rxn:2:87543:170124,CCCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc(OC)c(C)c2)oc1C(C)C,BCGTYBFWVYNPPL-UHFFFAOYSA-N
rxn:2:90428:163807,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C(C)C)CCO3)ccc2c1cnn2C,XDJXVFPQJJKTQA-UHFFFAOYSA-N
rxn:2:153842:122164,Cc1ccc2c(c1)C(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)CC2C,IOEFXCMSZRSVPM-UHFFFAOYSA-N
rxn:2:91355:147469,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4nc(C)n(C)c4c3)cc21,XVDJTERFGHCVLR-UHFFFAOYSA-N
rxn:2:165766:117713,CC(C)(C)c1ccccc1Oc1ccc(NC(c2nnn[nH]2)C2CC2)nc1,PSNVMZPNDQZIRM-UHFFFAOYSA-N
rxn:2:125845:171533,COc1cc(C)c(-c2cc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)ccc2C)cc1C,PYEBMMMTQPZRTN-UHFFFAOYSA-N
rxn:2:135685:173093,CCn1nnnc1-c1ncccc1NC(C)c1cc(C)ccc1-c1ccc2c(cnn2C)c1C,RBVWKOUGOWFLQN-UHFFFAOYSA-N
rxn:2:91355:156089,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4nc(C)cn4n3)cc21,DRMZHLNTLPKZMB-UHFFFAOYSA-N
rxn:2:135685:152107,CCCOc1c(C(C)Nc2cccnc2-c2nnnn2CC)ccc2ccccc12,BGTXNKDAJUVIHA-UHFFFAOYSA-N
rxn:2:172567:111389,CC(C)(C)c1ccccc1Oc1ccc(NC(c2cnn[nH]2)C2CC2)cc1,ODWZHIWLMHEZRB-UHFFFAOYSA-N
rxn:2:73951:139971,Cc1ccc(C(C)(C)C)cc1C(C)Nc1cn[nH]c(=O)c1,MDTINLIUCWTFJN-UHFFFAOYSA-N
rxn:2:88719:158143,Cc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3cccc4[nH]ncc34)cc21,PPDAKVBPWIHCMI-UHFFFAOYSA-N
rxn:2:87543:115667,CCCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c(OC)c1C,QGRJGOQBZJOPNX-UHFFFAOYSA-N
rxn:2:138879:139585,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OC)c(OC)c1,KVPRSUGZDBLJFJ-UHFFFAOYSA-N
rxn:2:135685:170529,CCn1nnnc1-c1ncccc1NC(C)c1oc2c(ccc3ccccc32)c1C(C)(C)C,MDCFRENEWASKCR-UHFFFAOYSA-N
rxn:2:72417:170124,CCn1nnnc1-c1ccncc1NC(C)c1cc(-c2ccc(OC)c(C)c2)oc1C(C)C,MEACGKFJWDCUJW-UHFFFAOYSA-N
rxn:2:135685:132717,CCn1nnnc1-c1ncccc1NC(C)c1ccccc1OCCC(C)(C)C,XPVGGJCVNDSDSZ-UHFFFAOYSA-N
rxn:2:104084:169205,CCCn1nnnc1-c1cc(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)ccn1,VSWUONLZZNTNPH-UHFFFAOYSA-N
rxn:2:91355:170356,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4c(C)coc4c3)cc21,MGJNPPQUBWSDOH-UHFFFAOYSA-N
rxn:2:137800:146808,CC(C)n1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4c(c3)[nH]c(=O)n4C)cc21,IAGCAFXRUUBNSC-UHFFFAOYSA-N
rxn:2:135685:142748,CCCOc1ncccc1-c1cnc(C(C)Nc2cccnc2-c2nnnn2CC)nc1,BUVXGDZQYDDSQM-UHFFFAOYSA-N
rxn:2:126861:149417,Cc1c(C2CC2)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,CHAQPMFTYLBTPW-UHFFFAOYSA-N
rxn:2:87543:172180,CCCn1nnnc1-c1cccnc1NC(C)c1ccc2c(C)c3ccccc3c(C)c2c1,GZZVJNMHIVBVAO-UHFFFAOYSA-N
rxn:2:138879:153681,Cc1nc2c(NC(C)c3ccc4c(c3)nc(CCc3ccco3)n4C)n[nH]c(=O)n2n1,ZUBLJVUPABIODN-UHFFFAOYSA-N
rxn:2:135685:157669,CCn1nnnc1-c1ncccc1NC(C)c1cccc(-c2ccc(C)o2)c1C,STKMKPNCYSOGAE-UHFFFAOYSA-N
rxn:2:73951:169854,COc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc(OC2CC2)cc1,PPGVSADVYKIPRX-UHFFFAOYSA-N
rxn:2:74989:80295,CCCn1nnnc1-c1ncccc1NC(C)c1cc(C)c(OC)cc1C,ITEPZUIABACBFC-UHFFFAOYSA-N
rxn:2:74989:167324,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4ccn(C)c4c3)cc21,CGWVOCMZIXXUOL-UHFFFAOYSA-N
rxn:2:138879:156750,COc1cc(-c2ccco2)cnc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,PSWMTBVRJCXGKB-UHFFFAOYSA-N
rxn:2:87543:142814,CCCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc(OC)c(OC)c2OC)oc1C,UJRUPPNHVOZMHB-UHFFFAOYSA-N
rxn:2:87543:165967,CCCn1nnnc1-c1cccnc1NC(C)c1cc(C)c2cccc(CC)c2n1,NXFUJAUAWVICAJ-UHFFFAOYSA-N
rxn:2:138879:66054,CCOc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C(C)C)cc1,QXEGTSFJUWJIGJ-UHFFFAOYSA-N
rxn:2:87543:168058,CCCn1nnnc1-c1cccnc1NC(C)c1ccc2c(c1)CCc1cc(OC)ccc1-2,CJKMFTRZHSVBLO-UHFFFAOYSA-N
rxn:2:148549:92337,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC1CCc2[nH]ccc2C1,URIXGVCRIBODCE-UHFFFAOYSA-N
rxn:5:199058:223248:225417,CCOc1ccc2ccccc2c1-c1ccnc2c(-c3cnc4[nH]c(=O)ccc4c3)c(C)ccc12,NWMZJWTVPZLKDG-UHFFFAOYSA-N
rxn:5:197412:225392:223456,COc1cccc2c(-c3cccc(Cc4ccccc4)c3)cnc(-c3ccc(=O)[nH]n3)c12,DVLYEADHPNHWPL-UHFFFAOYSA-N
rxn:5:196765:229292:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccoc1C,HVQRTMXAAVURNB-UHFFFAOYSA-N
rxn:5:194934:227680:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1OC(F)(F)O2,SYRPPIHKNNZGJA-UHFFFAOYSA-N
rxn:5:191678:225816:223456,CCOc1cc(-c2cc(C3CC3)ccc2C(F)(F)F)cnc1-c1ccc(=O)[nH]n1,PDYLRJVNQZKKTH-UHFFFAOYSA-N
rxn:5:198685:226349:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(F)cc(OC(C)(C)C)c1,YWIPLPGUKSVHRN-UHFFFAOYSA-N
rxn:5:195089:223299:223456,Cc1cccc2[nH]c(-c3cc(-c4ccc(=O)[nH]n4)ccc3[N+](=O)[O-])cc12,AZNCEFBNYZVFCM-UHFFFAOYSA-N
rxn:5:196788:228669:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cnc2ccoc2c1,FZTOCEZJCKDNEX-UHFFFAOYSA-N
rxn:5:194934:229005:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccccc1OC,AUIHSZRQBSKCSW-UHFFFAOYSA-N
rxn:5:198516:223456:227115,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3[nH]ccc23)c(F)cc1C1CC1,TYFJBYCNJVQXMN-UHFFFAOYSA-N
rxn:5:199085:225417:223324,CCOc1ccc2ccccc2c1-c1cc(C)nc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,ATQZWMYGBSNRMA-UHFFFAOYSA-N
rxn:5:194934:227669:226044,C#Cc1nc(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)ccc1-c1cc(C)c(F)c(OC)c1F,YIWNGMHKUYUSLC-UHFFFAOYSA-N
rxn:5:183061:227055:223456,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)cc1C1CC1,ADIAQGXQAOAASB-UHFFFAOYSA-N
rxn:5:178616:226676:226329,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2ccc(C3(C#N)CC3)c(F)c2)o1,OPBAKYOWQWRHQC-UHFFFAOYSA-N
rxn:5:198750:227115:223456,Cc1cc(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c(F)cc1C1CC1,XWNUMQUCIZEWBR-UHFFFAOYSA-N
rxn:5:197430:229064:226854,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1ccnn1C1CC1,JMLUANPKSQLIDT-UHFFFAOYSA-N
rxn:5:182891:223456:226172,Cc1ccc(N2CCCC2)cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,NMXKYDOILCTMDS-UHFFFAOYSA-N
rxn:5:183061:226189:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C3CCCC3)c(F)c2)C1=O,BCPBBZWTEFIQLM-UHFFFAOYSA-N
rxn:5:182499:229106:223456,Cc1cnc(F)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)c1,UEOZNWYTYNRWFY-UHFFFAOYSA-N
rxn:5:180876:223456:226923,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1C,PCDQOSVUYHNMTI-UHFFFAOYSA-N
rxn:5:194936:223456:223305,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(C)c[nH]c2c1,IIFZDJOCCXWJTF-UHFFFAOYSA-N
rxn:5:195606:223456:223319,Cc1c(-c2cc(C)c3[nH]ncc3c2)cc(-c2ccc(=O)[nH]n2)cc1[N+](=O)[O-],NPLZIKUWWSUKAU-UHFFFAOYSA-N
rxn:5:198636:227078:223456,COc1ccc(C2CC2)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,RTWHZMUHCRSCTE-UHFFFAOYSA-N
rxn:5:198636:227536:223456,CCOc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c(F)cc1F,RKMWAYJGWLSLJO-UHFFFAOYSA-N
rxn:5:178616:226181:228821,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2ccc(C)c(F)c2F)o1,HJQQAHVLYJRWAO-UHFFFAOYSA-N
rxn:5:196677:223456:226392,Cc1ccn(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)n1,MBJCOPVWVWPTTM-UHFFFAOYSA-N
rxn:5:197413:226854:228824,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1c(F)cc(C)cc1F,DKMAOJRMOULXPH-UHFFFAOYSA-N
rxn:5:194936:223456:226061,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)C)cc(C2CC2)c1,WGGBMRGULDIHNU-UHFFFAOYSA-N
rxn:5:198451:227034:223456,N#Cc1cccc(C2CC2)c1-c1ccc(-c2ccc(=O)[nH]n2)c2oncc12,GJJGJAOKEMCHCR-UHFFFAOYSA-N
rxn:5:180876:223456:227345,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC(C)C)cc1F,NSUPSHSUOKVOHD-UHFFFAOYSA-N
rxn:5:183061:225817:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C(F)(F)F)c(C3CC3)c2)C1=O,MLHVQLSNRGIXRT-UHFFFAOYSA-N
rxn:5:197412:225666:223456,COc1cccc2c(-c3cc(F)cc(N4CCCCC4)c3)cnc(-c3ccc(=O)[nH]n3)c12,MMZWSBJCNYIPQM-UHFFFAOYSA-N
rxn:5:191915:223456:225395,CC(C#N)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cc(C(C)(C)C)c1,SYCYUTFTIUPRRK-UHFFFAOYSA-N
rxn:5:197414:228252:223456,COc1ccc(C)c(F)c1-c1ccnc2c(-c3ccc(=O)[nH]n3)ccc(OC)c12,SFOFDORCCLWKEE-UHFFFAOYSA-N
rxn:5:188957:227821:223456,CCc1c(C)cc(C)cc1-c1cnc(-c2ccc(=O)[nH]n2)cc1OCC(C)C,YERKSAXZYBGZKV-UHFFFAOYSA-N
rxn:1:57541:17764,Cc1cc(O)ncc1CCCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,OIWCCBUGFYEUDP-UHFFFAOYSA-N
rxn:1:60640:23620,CC(C)Cc1n[nH]cc1Cn1cc(C(C)CCI)nn1,ABLAJSSKDQLIBE-UHFFFAOYSA-N
rxn:1:43866:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC#Cc4ccc(O)nn4)nn3)cc21,SLELQKXLQPCDAY-UHFFFAOYSA-N
rxn:1:59847:11855,CC(O)CCCc1cn([C@@H]2CCCCC[C@H]2I)nn1,QFEQSTQIODEHFP-HIDCPEKUSA-N
rxn:1:48155:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3ncc(Br)cn3)nn2)c(C)c1Br,UEWSQZDGKGGPGI-UHFFFAOYSA-N
rxn:1:65633:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@H]3CCc4c(Cl)cccc43)nn2)c1,YWDWFSHIPKORHQ-QFIPXVFZSA-N
rxn:1:41711:39534,CC(C)C1(c2cn(-c3ccc(I)cc3Br)nn2)CC1,QGCBYMFOAZZUNQ-UHFFFAOYSA-N
rxn:1:42604:19044,N#Cc1ccc(C#CCn2cc(-c3ccnn3Cc3cccc(O)c3Br)nn2)c(Cl)c1,KHJPMTOKVYQHOZ-UHFFFAOYSA-N
rxn:1:41727:37759,Oc1cnc(Cl)cc1-c1cn(CC=Cc2c(Br)cccc2Br)nn1,ATFAZHHKOIPNRS-UHFFFAOYSA-N
rxn:1:62688:1398,CCC(O)(C=CCl)c1cn(-c2cc(I)cc(I)c2I)nn1,YVWBEWGZLXGNDW-UHFFFAOYSA-N
rxn:1:41732:37759,Oc1cnc(Cl)cc1-c1cn(CC=Cc2c(F)cccc2I)nn1,RXBMQROUXVCFCL-UHFFFAOYSA-N
rxn:1:62688:34422,CN1CCC[C@H]1C(=O)Nc1ccncc1-c1cn(-c2cc(I)cc(I)c2I)nn1,RJVGXRKRKYQIBD-INIZCTEOSA-N
rxn:1:46930:14232,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(-c2cccc(I)c2C)nn1,OKFFEBOQNYOKGS-UHFFFAOYSA-N
rxn:1:45191:31214,O=C1C(Cl)=C(n2cc(CBr)nn2)C(O)N1C1CC1,FHMHSMSUIBKQCQ-UHFFFAOYSA-N
rxn:1:62688:6566,O=C(O)C(F)CCc1cn(-c2cc(I)cc(I)c2I)nn1,WFAHPCZYFJMYRV-UHFFFAOYSA-N
rxn:1:42234:17749,Nc1cc(-c2cn(CC#Cc3cnc(Cl)nc3Cl)nn2)cc2c1NC(=O)C21CC1,NLGZEXQCBPXTRP-UHFFFAOYSA-N
rxn:1:62688:657,Ic1cc(I)c(I)c(-n2cc(-c3ncc[nH]3)nn2)c1,NVBCHZHLOTZHQA-UHFFFAOYSA-N
rxn:1:43697:39088,NC1(c2cn(-c3cc(Cl)ccc3I)nn2)CCCCCC1,HNFPROWFDLQTNN-UHFFFAOYSA-N
rxn:1:42275:23749,Cc1ccnc(Cl)c1C#CCn1cc([C@H]2C[C@@H](n3cc(CBr)nn3)C2)nn1,DYYAWGIFBNARQS-OTVXOJSOSA-N
rxn:1:65632:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@@H]3CCc4c(Cl)cccc43)nn2)c1,YWDWFSHIPKORHQ-JOCHJYFZSA-N
rxn:1:59583:39921,CC(C=C(F)B1OC(C)(C)C(C)(C)O1)Cn1cc(-c2ccc(I)nn2)nn1,QMHAJEYEDQIBSJ-UHFFFAOYSA-N
rxn:1:47431:161,Cc1c(N)ccc(C(O)C(O)Cn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)c1Cl,VMKLWWZHAKHLIU-UHFFFAOYSA-N
rxn:1:62070:2251,CCC1CCC(N)(c2cn([C@@H](C)c3ccc(Br)cc3F)nn2)CC1,WSIXLWNQSGOQSH-ZVLZOBCMSA-N
rxn:1:62688:6254,OCCNc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncn1,NAFXCIMODCECOC-UHFFFAOYSA-N
rxn:1:48154:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3ncc(Cl)cn3)nn2)c(C)c1Br,XHDOBVBVXDDRGD-UHFFFAOYSA-N
rxn:1:55473:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4nc(Cl)ccc4O)nn3)cc21,ABVCRPJOIQFTHI-UHFFFAOYSA-N
rxn:1:62688:2172,CCC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCNC1,BAQRWDHDCDEKOO-UHFFFAOYSA-N
rxn:1:41568:5570,CC(C)(Oc1ccccc1I)c1cn(CC=Cc2nc(Cl)ccc2O)nn1,AFTPOXNUMWXLIC-UHFFFAOYSA-N
rxn:1:62314:32306,CC1(C)C2CC1[C@]1(C)OB(C(Cl)Cn3cc(Cn4nc(Cl)cc4I)nn3)O[C@H]1C2,TXVBTHLLZYULLD-RFKDYROBSA-N
rxn:1:47159:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cnc(Cl)c(Cl)c3)nn2)c(C)c1Br,FCHSOYFQNZRGHZ-UHFFFAOYSA-N
rxn:1:59109:347,Oc1ccc(Cl)nc1CCCCn1cc(Cc2cccc(I)c2)nn1,BZEPXHBADYSSLN-UHFFFAOYSA-N
rxn:1:62688:32306,Clc1cc(I)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)n1,DFHHURPIHLPBAC-UHFFFAOYSA-N
rxn:1:41227:1570,Cc1n[nH]c(C)c1-n1cc(COc2c(I)cc(C=NO)cc2I)nn1,MVWYKTSQFGEHAH-UHFFFAOYSA-N
rxn:1:59847:1400,OC1(c2cn([C@@H]3CCCCC[C@H]3I)nn2)CCC2(CC2)CC1,BYTDDBMZXZAVDB-ZIAGYGMSSA-N
rxn:1:60111:8597,O=C(O)c1ccc(-c2cn(I)nn2)c(Cl)c1F,ZXEPPMYZXHQXAT-UHFFFAOYSA-N
rxn:1:60111:31315,O=c1cc(-c2cn(I)nn2)cn[nH]1,IPALDEPVZCHFOF-UHFFFAOYSA-N
rxn:5:180876:223456:227835,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C)c(C2CC2)c1,RCKHCOSNFSMWGI-UHFFFAOYSA-N
rxn:5:198636:228512:223456,CC#Cc1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,ZNLKFYAHXFKZKJ-UHFFFAOYSA-N
rxn:5:182891:223324:228637,Cc1cc(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)c(C)cc1F,HGLFPXOTHAOOAC-UHFFFAOYSA-N
rxn:5:199076:227827:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)ccc3C)c2c1,RVYWJUCHURKZKG-UHFFFAOYSA-N
rxn:5:197566:223456:228514,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C2CC2)c1,YJSZWEGUBFIENO-UHFFFAOYSA-N
rxn:5:183190:227509:223456,CC(C)Oc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)cnc1F,PYPZMOIUCKCPOR-UHFFFAOYSA-N
rxn:5:180144:223456:226134,COc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C#N)cc(C4CC4)c3C)c2)c1,RIHKJLCOJWQSRK-UHFFFAOYSA-N
rxn:5:181207:227053:223456,CC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(OC(C)(C)C)c1,IGENJWTYFBKMLS-UHFFFAOYSA-N
rxn:5:198516:223456:227107,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3[nH]ccc23)c(F)c(C2CC2)c1,PSSYMMNJAVDTAF-UHFFFAOYSA-N
rxn:5:194934:227923:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C)ccc1OCC,IUZINDQGAWEWGW-UHFFFAOYSA-N
rxn:5:196788:228228:223456,COc1ncc(C)c(-c2cnc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)c1C,CRKNYCYVTGHUJR-UHFFFAOYSA-N
rxn:5:194934:227943:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C)ccc1N(C)C,QWNHIYNWQFNQHB-UHFFFAOYSA-N
rxn:5:194936:223456:227055,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C2CC2)c1,PKZIRWZPUPVPKR-UHFFFAOYSA-N
rxn:5:178616:226181:226883,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2c(F)ccc(C(F)(F)F)c2F)o1,WJFBDJRDMHRYOH-UHFFFAOYSA-N
rxn:5:182891:223324:227977,COc1cc(C)c(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)cc1C,AMCSTCCOFSVTNP-UHFFFAOYSA-N
rxn:5:194936:223456:225922,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ncon2)c(OC)c1,ICPKOROHFNRGOE-UHFFFAOYSA-N
rxn:5:181276:223456:227107,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1F,BYRKRTYIIPIKDB-UHFFFAOYSA-N
rxn:5:198227:227713:223456,Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC(F)F,IUZXGYCYZWBWHS-UHFFFAOYSA-N
rxn:5:183061:222991:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCCC(O)C3)cc2)C1=O,JGNFMUCZWHACOH-UHFFFAOYSA-N
rxn:5:194934:223314:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2[nH]ncc2c1C,OMVRQHKQNXVPCL-UHFFFAOYSA-N
rxn:5:180882:227968:223324,C#Cc1cc(-c2cnccc2C2CCC2)ccc1-c1cc(C)c2cn[nH]c2c1,HGSVEVCVVTWONZ-UHFFFAOYSA-N
rxn:5:199060:226854:223018,COc1ccc(F)c(-c2ccnc3cc(-c4ccc5c(c4)NC(=O)C(C)(C)O5)c(C)cc23)c1[N+](=O)[O-],MYZFRYJEFWIKAB-UHFFFAOYSA-N
rxn:5:197453:223456:223464,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cc[nH]c1,ZOQGGQXUHMTPCI-UHFFFAOYSA-N
rxn:5:177284:223233:227115,Cc1cc(-c2ccc(-c3ccc(-c4ccn[nH]4)cc3)cc2COC(C)C)c(F)cc1C1CC1,PKXPGTJZNBLMEP-UHFFFAOYSA-N
rxn:5:183061:227107:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)c(F)c(C2CC2)c1,FRSPVNQZLLDZDF-UHFFFAOYSA-N
rxn:5:197566:227025:223456,CCc1cc2ccc(-c3cc(C4CC4)cnc3CC)cc2nc1-c1ccc(=O)[nH]n1,SBNPSDDLVIFUSB-UHFFFAOYSA-N
rxn:5:180876:223456:225479,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccccc2)c(F)c1,VEPGXCHQIRFQAT-UHFFFAOYSA-N
rxn:5:194934:228403:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(F)c(OC)c1F,RNPJMXQVYUOEQV-UHFFFAOYSA-N
rxn:5:198685:227151:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc2c(cnn2C)cc1C,ZXOUZRQJYVOWAH-UHFFFAOYSA-N
rxn:5:194934:226349:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(OC(C)(C)C)c1,VGNVBWWMVHRYSA-UHFFFAOYSA-N
rxn:5:195526:226670:223456,CCc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cccn2)c1,ATBCMNFIXGJROC-UHFFFAOYSA-N
rxn:5:182891:223456:226925,Cc1cc(C2CC2)cc(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c1C,YVQPVFFFVGQTEL-UHFFFAOYSA-N
rxn:5:181957:229097:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc(F)c(C)c2)cc1,HDNOWNIUNXKANG-UHFFFAOYSA-N
rxn:5:181407:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2C2CC2)c1,NHBNFZOJDWDAJD-UHFFFAOYSA-N
rxn:5:194936:223456:227150,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2c(cnn2C)c1,FQCWFMOBDXHCMJ-UHFFFAOYSA-N
rxn:5:176758:227113:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3CC3)c(F)cc2C)c1,UUFMIUXNDZRLJU-UHFFFAOYSA-N
rxn:5:198418:227036:223456,N#Cc1ccc(C2CC2)cc1-c1cccc2c(-c3ccc(=O)[nH]n3)noc12,VHXDVVSOYKLMPF-UHFFFAOYSA-N
rxn:5:194934:227828:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cccc(C2CC2)c1C,KTWYJCXMUUAQFB-UHFFFAOYSA-N
rxn:5:197761:223456:223218,Cc1c(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)ccc2c1NCCO2,SBPSGQCVUPBLTM-UHFFFAOYSA-N
rxn:5:199082:223456:222990,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(N2CCC(O)CC2)cc1,SDEASIVUXBKVNA-UHFFFAOYSA-N
rxn:5:180874:228521:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C)c(C)c1,FMCNMHJXLPCNKY-UHFFFAOYSA-N
rxn:5:182501:223234:227115,Cc1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1-c1cc(C)c(C2CC2)cc1F,DUPCBRHWNKPVRL-UHFFFAOYSA-N
rxn:5:198636:225515:223456,CC1(C)COc2cccc(-c3cccc4cc(-c5ccc(=O)[nH]n5)ncc34)c2OC1,VODWUMLACVRLFH-UHFFFAOYSA-N
rxn:5:196764:228104:223456,Cc1cc(-c2c(C#N)cccc2C#N)ccc1-c1ccnc(-c2ccc(=O)[nH]n2)c1,LJTLUUULQPXHHI-UHFFFAOYSA-N
rxn:5:199076:227968:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cnccc3C3CCC3)c2c1,YPKYBNQEODSWEH-UHFFFAOYSA-N
rxn:5:182634:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccoc23)cc(C2CC2)c1,RHEAPKKSRJLXIH-UHFFFAOYSA-N
rxn:5:197453:223456:228053,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc2ncncc2c1,IJMUWMRTCXGFKI-UHFFFAOYSA-N
rxn:5:199055:228012:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3cccc(F)c3C3CC3)ccc12,XIWRJLFRHSGTAP-UHFFFAOYSA-N
rxn:5:197416:223234:227115,COc1ccc2c(-c3cc(C)c(C4CC4)cc3F)c(-c3ccc(-c4ncc[nH]4)cc3)cnc2c1,HZOVCFBXWDVIEW-UHFFFAOYSA-N
rxn:5:181957:227184:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc3ccccc3c2F)cc1,CQAKNEGVTDTEGS-UHFFFAOYSA-N
rxn:5:197413:226854:229100,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1ccnc(C)c1F,OBALIWOMTYAGGL-UHFFFAOYSA-N
rxn:5:180874:226913:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(CC)cc(C2CC2)c1,RBUPWAXFGPWFLS-UHFFFAOYSA-N
rxn:5:181957:228915:223456,COc1cnc(F)c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c1,OXTWFMXLVNCLCQ-UHFFFAOYSA-N
rxn:5:182817:223456:229036,Cc1cc(F)ccc1-c1ccc2c(-c3ccc(=O)[nH]n3)cccc2c1,PTROVXPPRRSKOV-UHFFFAOYSA-N
rxn:5:181206:223233:227115,CC(=O)c1ccc(-c2cc(C)c(C3CC3)cc2F)c(-c2ccc(-c3ccn[nH]3)cc2)c1,DMWPWHWSKHKFHY-UHFFFAOYSA-N
rxn:5:194934:226135:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C2CC2)c(C#N)cc1C,VKHIKRYEGGZLGE-UHFFFAOYSA-N
rxn:5:198670:227078:223369,COc1ccc(C2CC2)c(-c2cncc3c(-c4cc(F)c5cn[nH]c5c4)cccc23)c1,NITDEDRKSRBERH-UHFFFAOYSA-N
rxn:5:178712:223456:227997,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)ccc1F,TVGNAZXIKFCBPC-UHFFFAOYSA-N
rxn:5:182891:223456:227827,Cc1ccc(C2CC2)cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,UDVOENDSPCMDGB-UHFFFAOYSA-N
rxn:5:182499:223205:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc2c(C#N)cccc2[nH]1,FYBSBHNFHQSVKN-UHFFFAOYSA-N
rxn:5:195924:223456:228529,O=c1ccc(-c2cc(-c3ccc4c(c3)CCO4)c(-c3ccoc3)cn2)n[nH]1,BCVVFEONZINENW-UHFFFAOYSA-N
rxn:2:98955:158305,Cc1cccc(C)c1-c1ccc2c(c1)C(Nc1[nH]nc3c1CCCC3C)CCO2,JQVNBIVLBLRYFK-UHFFFAOYSA-N
rxn:2:86497:150483,CCn1nnnc1-c1cccnc1NC(C)c1ccc2ccccc2c1OC(C)C,USGZRNSUIOKWLC-UHFFFAOYSA-N
rxn:2:95534:149417,Cc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)nnn1C(C)C,PEFMWIUAYGXZMG-UHFFFAOYSA-N
rxn:2:72417:150483,CCn1nnnc1-c1ccncc1NC(C)c1ccc2ccccc2c1OC(C)C,ZRLIOLPJOXAGJX-UHFFFAOYSA-N
rxn:2:135685:107281,CCCOc1c(C)cccc1C(C)Nc1cccnc1-c1nnnn1CC,BIIXBDWNDIYMPE-UHFFFAOYSA-N
rxn:2:112676:153476,Cc1cc(-c2ccccn2)c(C)c2c1CCCC2Nc1nnn(C(C)C)c1C1CC1,FCWKPXJDEJFESK-UHFFFAOYSA-N
rxn:2:74989:114701,CCCn1nnnc1-c1ncccc1NC(C)c1cc(OC)ccc1-c1ccco1,KOUAGXGOXTYEQY-UHFFFAOYSA-N
rxn:2:142520:109244,Cc1ccc(Cc2cccc(NC(c3cn[nH]c3)C(C)C)c2)c(C)c1C,WTEOYZVDWOLAHK-UHFFFAOYSA-N
rxn:2:73951:103473,Cc1cc(OCC(C)C)ccc1C(C)Nc1cn[nH]c(=O)c1,KFZKBCQBWFFIHQ-UHFFFAOYSA-N
rxn:2:68063:153954,CCn1c(NC(C)c2nc(C)cc(-c3ccc4c(c3)CCC4)n2)n[nH]c1=O,TVZARGFTFITAHB-UHFFFAOYSA-N
rxn:2:138051:109244,Cc1cc(C2CC2)ccc1NC(c1cn[nH]c1)C(C)C,XVTBAMRCXVUBGX-UHFFFAOYSA-N
rxn:2:74989:170402,CCCn1nnnc1-c1ncccc1NC(CC)c1cccc(-c2ccc3c(ccn3C)c2)c1,GNKWFTHJTODGAT-UHFFFAOYSA-N
rxn:2:135685:166784,CCn1nnnc1-c1ncccc1NC(C)c1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1OC,CUWILZWXZNONFQ-UHFFFAOYSA-N
rxn:2:87092:147232,CCn1c(NC2CCc3cc(-c4cc5ccc(OC)cc5[nH]4)ccc3C2)c(N=O)c(=O)n(CC)c1=O,BVPRXQMBXKFRKP-UHFFFAOYSA-N
rxn:2:126861:171680,CCOc1cc(-c2ccc3c(c2)C(Nc2[nH]nc(C4CC4)c2C)CCC3)ccc1OC,BWUPONANJJLIDN-UHFFFAOYSA-N
rxn:2:87543:136791,CCCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c2c1CCCC2,UPLQWAJGJSMIRQ-UHFFFAOYSA-N
rxn:2:74989:151174,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2c(C)c(OC)ccc2c1,ZEMWFYTWPNFLOJ-UHFFFAOYSA-N
rxn:2:72417:163388,CCn1nnnc1-c1ccncc1NC(C)c1ncc(-c2ccc3c(cnn3C)c2C)cc1OC,JXJSMEZPACTAQO-UHFFFAOYSA-N
rxn:2:138879:171782,COc1cc(C)c(-c2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2C)c(C)c1,SGHRBIUFVHOWSN-UHFFFAOYSA-N
rxn:2:74989:152107,CCCOc1c(C(C)Nc2cccnc2-c2nnnn2CCC)ccc2ccccc12,AMNAHMNVCSQTBU-UHFFFAOYSA-N
rxn:2:138879:171562,CCC(C)c1ccc(-c2cc(C)c(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)c2)cc1,GAVCAFGHILSGSF-UHFFFAOYSA-N
rxn:2:72417:171884,CCn1nnnc1-c1ccncc1NC(C)c1cc(-c2ccc(OC)cc2)oc1C1CC1,ILJBPAJPWGQHCH-UHFFFAOYSA-N
rxn:2:86497:171087,CCCc1oc(-c2ccc(OC)c(C)c2)cc1C(C)Nc1ncccc1-c1nnnn1CC,HRPUEKFWCFQHFN-UHFFFAOYSA-N
rxn:2:86497:170124,CCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc(OC)c(C)c2)oc1C(C)C,LPXRBXBOBGLAJM-UHFFFAOYSA-N
rxn:2:72417:171087,CCCc1oc(-c2ccc(OC)c(C)c2)cc1C(C)Nc1cnccc1-c1nnnn1CC,UYDPZAZRBDGEAU-UHFFFAOYSA-N
rxn:2:86497:173005,CCc1cc(-c2cc(C(C)Nc3ncccc3-c3nnnn3CC)c(C3CC3)o2)ccc1OC,DBCMVOYJMYGFMX-UHFFFAOYSA-N
rxn:2:88719:149417,Cc1c(C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,YRSTUCMYPZVZPU-UHFFFAOYSA-N
rxn:2:74989:67628,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2ccco2)cc1OC,HIXKAWAHVHXNDR-UHFFFAOYSA-N
rxn:2:127801:158141,CCC(Nc1cc(=O)[nH]n1CC1CCC1)c1cc2c(C)cc(=O)oc2c(C)c1OC,DMEAKXNTJIQTNK-UHFFFAOYSA-N
rxn:2:86497:146529,CCn1nnnc1-c1cccnc1NC(C)c1ccc2ccccc2c1OCC1CC1,NPCFVXGECOIQFY-UHFFFAOYSA-N
rxn:2:153842:111572,Cc1cc(=O)[nH]nc1-c1ccc(NC2CC(C)(C)Cc3c2ccn3C(C)C2CC2)cc1,SUNPIJWXXBBQED-UHFFFAOYSA-N
rxn:5:191333:223456:227035,N#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,HPQVFRYWYDUDFW-UHFFFAOYSA-N
rxn:5:182846:223456:227060,Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2C(=O)CC3)cc1OC(C)C,VNBNMTWLYGFYTJ-UHFFFAOYSA-N
rxn:5:182891:223369:227816,CCCc1ccc(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c(C)c1,VQRKASNDPILBEI-UHFFFAOYSA-N
rxn:5:199082:223456:223390,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2cc[nH]c2c1,BKKGIGMVMYZFOW-UHFFFAOYSA-N
rxn:5:194950:227036:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)ccc1C#N,AGEXEROROBAISC-UHFFFAOYSA-N
rxn:5:198636:225822:223456,O=c1ccc(-c2cc3cccc(-c4cccc(C(F)(F)F)c4C4CC4)c3cn2)n[nH]1,NSJALJWKHPYUNP-UHFFFAOYSA-N
rxn:5:194934:227837:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1,YLUAQXUXSOLWGG-UHFFFAOYSA-N
rxn:5:195525:226329:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1ccc(C2(C#N)CC2)c(F)c1,MFJQJMNATMEWOB-UHFFFAOYSA-N
rxn:5:181958:228104:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2c(C#N)cccc2C#N)c1,CKTILLRPQNSQQX-UHFFFAOYSA-N
rxn:5:180882:223456:226924,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1C,GLFCIJLGLVWRLG-UHFFFAOYSA-N
rxn:5:195795:227020:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cncc(C#CC4CC4)c3)cn2)n[nH]1,GEISMBPASYLWHW-UHFFFAOYSA-N
rxn:5:199055:225657:223456,Cc1cc(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2)ccc1N1CCOCC1,LGWIXAHRRNRXDZ-UHFFFAOYSA-N
rxn:5:198636:227450:223456,O=c1ccc(-c2cc3cccc(-c4cccc(C5CC5(F)F)c4)c3cn2)n[nH]1,HKTCMKNGEDYWAM-UHFFFAOYSA-N
rxn:5:194934:226134:223365,C#Cc1nc(-c2cc3[nH]ncc3cc2F)ccc1-c1cc(C#N)cc(C2CC2)c1C,GZIPBFDHRNWWMQ-UHFFFAOYSA-N
rxn:5:199128:225657:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(N4CCOCC4)c(C)c3)c2n1,ALFGLPASKWXYLH-UHFFFAOYSA-N
rxn:5:199076:226907:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cccc4c3CCC43CC3)c2c1,AMFJEDKROJLHRD-UHFFFAOYSA-N
rxn:5:181409:223456:226326,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C3CC3)c2F)CC1,HOIGKCOOZVCHIA-UHFFFAOYSA-N
rxn:5:194936:223456:227581,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(OCC)c1F,RQKLAWZVBSYCAR-UHFFFAOYSA-N
rxn:5:177280:223456:227035,CCCOc1c(C)cc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,FDMIZPNSTSWANK-UHFFFAOYSA-N
rxn:5:182891:223375:227108,Fc1cc(-c2cccc3c2CCC3c2cc(C3CCC3)ccc2F)c2cn[nH]c2c1,QEEAXLPQROMYPG-UHFFFAOYSA-N
rxn:5:197413:226854:227568,COc1cc(F)c(-c2cc3nccc(-c4c(F)ccc(OC)c4[N+](=O)[O-])c3cc2OC)c(OC)c1,HDSSSVGIPSSQGJ-UHFFFAOYSA-N
rxn:5:197566:223456:228570,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cncc(C2CC2)c1,PIHYHDTZMSJREN-UHFFFAOYSA-N
rxn:5:197453:223456:228715,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc(C#N)nc1C,AJZFLCLKVZVUNM-UHFFFAOYSA-N
rxn:5:198655:226854:228177,COCc1ccc(F)cc1-c1ccc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2c1,SJWVRIFJLBTCPX-UHFFFAOYSA-N
rxn:5:194946:223248:226766,Cc1ccc(OC(F)(F)F)c(-c2cccc(-c3cnc4[nH]c(=O)ccc4c3)c2C#N)c1,AKZHXZFJXQCKFN-UHFFFAOYSA-N
rxn:5:192492:228518:229034,CC#Cc1ccc(-c2ccc(CN(C)C)cc2-c2cc(C)ccc2F)cc1,DTQVLOAJPNPSFQ-UHFFFAOYSA-N
rxn:5:194934:227383:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-n2ccnc2)c1,ZOHQQJHKEAEFKS-UHFFFAOYSA-N
rxn:5:198666:223456:226420,O=c1ccc(-c2cc3cccc(-c4ccc(F)c(N5CCCC5)c4)c3cn2)n[nH]1,SLMQXAVIUARIGL-UHFFFAOYSA-N
rxn:5:192169:225841:223456,Cc1cn(-c2cc(F)cc(-c3ncc(-c4ccc(=O)[nH]n4)cc3OC(C)C)c2)cn1,CVAMOESCTORTQU-UHFFFAOYSA-N
rxn:5:195528:223324:223373,CCc1cnc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(F)ccc2[nH]ncc12,XTTBIDZALUSEEN-UHFFFAOYSA-N
rxn:5:182891:227361:223324,COc1cc(-c2cccc3c2CCC3c2cc(C)c3cn[nH]c3c2)c(OC)cc1C,VCPFURFILDYWHF-UHFFFAOYSA-N
rxn:5:178712:223456:227518,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C#N)c1F,CJJXSOWHWKOCKG-UHFFFAOYSA-N
rxn:5:180881:223456:227115,C#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C)c(C2CC2)cc1F,TZZGHXYTUBFINH-UHFFFAOYSA-N
rxn:5:194934:227964:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cncc(C2(C)CC2)c1,SOVDZCHSTNSVJA-UHFFFAOYSA-N
rxn:5:183190:226658:223456,CC1(C)Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCCC3)nc2F)C1=O,HBAQKVAWTKYOIB-UHFFFAOYSA-N
rxn:5:181579:223456:225851,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2C(C)C)c1,OUPLAYCPPRRFKG-UHFFFAOYSA-N
rxn:5:198435:225934:223456,O=c1ccc(-c2cc(-c3cnc(C(F)(F)F)c(C4CC4)c3)c3cnoc3c2)n[nH]1,IBVXVEFEMVSVBV-UHFFFAOYSA-N
rxn:5:178712:223456:226710,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c([Si](C)(C)C)c1F,KKJQRRILHAMUTO-UHFFFAOYSA-N
rxn:1:46930:2781,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(-c2cccc(Br)c2C)nn1,YMYFZUPCURQSMC-UHFFFAOYSA-N
rxn:1:62688:2995,Clc1cncc(Cl)c1-c1cn(-c2cc(I)cc(I)c2I)nn1,MXJTVXHHTIOHPB-UHFFFAOYSA-N
rxn:1:60767:23620,CC(CCI)c1cn(Cc2cn[nH]c2C2CCCC2)nn1,GAXSYMIZRYVWTD-UHFFFAOYSA-N
rxn:1:41568:5745,CCC(Oc1ccc(I)cc1)c1cn(CC=Cc2nc(Cl)ccc2O)nn1,JEHBIOXNCAEDEF-UHFFFAOYSA-N
rxn:1:61827:8699,O=C(Cl)OCCCc1cn(-c2ccc(I)c(Br)c2)nn1,NQPVXCWOHCIPOS-UHFFFAOYSA-N
rxn:1:62588:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(C3CCCC3I)nn2)c1,HJAKOABTTRXBQW-UHFFFAOYSA-N
rxn:1:42187:15524,Cc1nc(Cl)ncc1C#CCn1cc(Cn2cc(I)c(CC(C)C)n2)nn1,HKTFPDHNDSWUAT-UHFFFAOYSA-N
rxn:1:62688:11740,CC(CN)c1cn(-c2cc(I)cc(I)c2I)nn1,GDZYIYKMDWWALJ-UHFFFAOYSA-N
rxn:1:57602:2061,CCc1cc(Br)ccc1CCCn1cc(C(=O)C2(N)CCC2)nn1,VYESTQLVCJRMHN-UHFFFAOYSA-N
rxn:1:43688:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4nc(Cl)ccc4O)nn3)cc21,OYKHKSBSZPOWPI-UHFFFAOYSA-N
rxn:1:41718:2124,CC(C)C(CN)c1cn(-c2cc(Br)ccc2I)nn1,SANRRKNQPAKMPJ-UHFFFAOYSA-N
rxn:1:62688:3308,CC(C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1)C1CNC1,VFFUBJIMCMJKQG-UHFFFAOYSA-N
rxn:1:62688:10807,CN(CCO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,YQVYNMRDUXGTDA-UHFFFAOYSA-N
rxn:1:45483:14232,Cc1n[nH]c(N)c1C=CCCn1cc(-c2cccc(I)c2C)nn1,YIVXWXMBUWFFOV-UHFFFAOYSA-N
rxn:1:44939:8693,CC1CCC(O)(Cn2cc([Si](C)(C)CCCI)nn2)CC1,RQKBEGWARPUBQT-UHFFFAOYSA-N
rxn:1:62688:32181,O=C1OC[C@@H]2CCC(c3cn(-c4cc(I)cc(I)c4I)nn3)N12,GBQROWRCKMMLPO-YMNIQAILSA-N
rxn:1:45202:31214,CCN1C(=O)C(Cl)=C(n2cc(CBr)nn2)C1O,ZDNUKIRNIZQRQL-UHFFFAOYSA-N
rxn:1:41718:2093,CN1CCCC1c1cn(-c2cc(Br)ccc2I)nn1,LDJMJVUZGBYYKR-UHFFFAOYSA-N
rxn:1:62688:5283,CC(C)c1c(C(=O)O)ccn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,VDGIBTPMFXEFDW-UHFFFAOYSA-N
rxn:1:58392:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cc(F)cc(C(=O)O)c4N)nn3)cc21,NCAUGFMVRBJZDQ-UHFFFAOYSA-N
rxn:1:62688:3947,Cc1nc(Cl)nc(N)c1-c1cn(-c2cc(I)cc(I)c2I)nn1,CBVSVTCTWDPZPM-UHFFFAOYSA-N
rxn:1:47158:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3c(Cl)cncc3Cl)nn2)c(C)c1Br,SSRYIUAPJDHGQZ-UHFFFAOYSA-N
rxn:1:41711:24136,CC(=O)Nc1cnc(-c2cn(-c3ccc(I)cc3Br)nn2)cn1,BLLAPTVQGPGLOR-UHFFFAOYSA-N
rxn:1:42845:17760,Nc1ncnc2[nH]nc(C#CCn3cc(-c4cc(I)c5c(c4)C(C4CC4)C(=O)N5)nn3)c12,JZEXWQCDTMFMGG-UHFFFAOYSA-N
rxn:1:59828:8693,C[Si](C)(CCCI)c1cn([C@@H]2CCCNC2)nn1,FMRIVVFNTNHKQK-LLVKDONJSA-N
rxn:1:42053:15524,Cc1n[nH]c(N)c1C#CCn1cc(Cn2cc(I)c(CC(C)C)n2)nn1,PDBKWWUNQLCHJZ-UHFFFAOYSA-N
rxn:1:47486:28128,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)c(F)c(Cl)c3)nn2)c(Cl)c1Cl,KPRNDIOLZJZQRV-UHFFFAOYSA-N
rxn:1:41929:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3cccc(Cl)c3Br)nn2)C1,QCULWISYUCZEOV-UHFFFAOYSA-N
rxn:1:47483:31526,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(I)cc(I)c3)nn2)cc1Cl,MNVWEZKQRVNPRS-UHFFFAOYSA-N
rxn:1:45202:3123,CCN1C(=O)C(Cl)=C(n2cc(-c3cc(Br)cnc3Br)nn2)C1O,QUEPGYATEHJNMX-UHFFFAOYSA-N
rxn:1:45213:31214,CCCN1C(=O)C(Cl)=C(n2cc(CBr)nn2)C1O,FBTDQDUFWLQLJO-UHFFFAOYSA-N
rxn:1:42018:2147,Cc1ccc(I)cc1-n1cc(C2(N)CCOCC2)nn1,VSWOKIRZZYHRSS-UHFFFAOYSA-N
rxn:1:60111:25265,COc1c(Br)cc(Cl)cc1N1CC(c2cn(I)nn2)CC1=O,BADBKBQQTYZUTG-UHFFFAOYSA-N
rxn:4:189208:227072,COc1cc(C2CC2)ccc1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,HXIANHTYAFSWDA-UHFFFAOYSA-N
rxn:4:201632:227118,CCOC(=O)C1(C)CC(c2ccc(-c3cc(Cl)cc(C4CC4)c3C)cn2)=NO1,PXOKZRCTUUMTPW-UHFFFAOYSA-N
rxn:4:189208:228014,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cccc(C3CC3)c2Cl)cc1Cl,LMEWCHFSTPPHTF-UHFFFAOYSA-N
rxn:4:206428:226336,N#Cc1cc(-c2ccc(C3CCOCC3)nc2C#N)c(Cl)cc1C1CC1,BXABVEDZHJKTFF-UHFFFAOYSA-N
rxn:4:185770:227668,COc1c(F)cc(-c2ccc(OCCON)c(Cl)c2)c(C)c1F,BCECBHCZTWNYIM-UHFFFAOYSA-N
rxn:4:217015:227781,Cc1nc(-c2ccc(-c3cnc(Cl)cc3C(F)(F)F)cc2Cl)n[nH]1,QUGDCGUUVPUBAZ-UHFFFAOYSA-N
rxn:4:185770:226825,Cc1cc(C(F)(F)F)c(Cl)cc1-c1ccc(OCCON)c(Cl)c1,QXHLJNBDWCCVHK-UHFFFAOYSA-N
rxn:4:208455:227550,CCOc1ccc(-c2cnc(C)c([N+](=O)[O-])c2Cl)c(F)c1Cl,XEBZSDDDTZSJKP-UHFFFAOYSA-N
rxn:4:181922:227584,COc1cc(-c2c(F)c(F)c([Si](C)(C)C)c(F)c2F)cc(OC)c1Cl,XPLDPGMMTGDEHV-UHFFFAOYSA-N
rxn:4:188253:226043,COC(=O)c1cc(C#N)cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1Cl,AGNQAFITFAHTPA-UHFFFAOYSA-N
rxn:4:218432:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cn(C)c2c(Cl)ncnc12,JVTQZOWHVIQVLB-UHFFFAOYSA-N
rxn:4:217296:228273,COc1cc(Cl)cc(C)c1-c1cc(Cl)c2c(C#N)n[nH]c2c1,GXGYFRDRGUBGSZ-UHFFFAOYSA-N
rxn:4:201257:229108,COC(=O)c1cc(C#N)c(-c2cnc(Cl)c(C)c2)c([N+](=O)[O-])c1,PVGMOUSJXVWOLJ-UHFFFAOYSA-N
rxn:4:190743:223373,CCOC(=O)c1cnc2c(C)c(-c3c(F)ccc4[nH]ncc34)ccc2c1Cl,QBBHVCRSNSUBLR-UHFFFAOYSA-N
rxn:4:181865:223043,C[Si](C)(C)c1ccc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)c(Cl)c1F,CGLUJBDHCKDEJS-UHFFFAOYSA-N
rxn:4:214418:228164,CCOC(=O)c1cnc(-c2ccc(Cl)c(OCC)c2)nn1,XDFOBUSXYOFNHT-UHFFFAOYSA-N
rxn:4:176594:228837,CC(=O)COc1ccc(-c2ccc(C)c(Cl)c2F)c(Cl)c1,KGTXQSWEFMJUGO-UHFFFAOYSA-N
rxn:4:191907:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc(CC#N)c(Cl)cc1C,RNVKPDFJBXQWIP-UHFFFAOYSA-N
rxn:4:214547:228746,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2cccc(C#N)c2Cl)cc1,KJQZSBMYNJCVDR-UHFFFAOYSA-N
rxn:4:191907:225311,Cc1cc(Cl)c(CC#N)cc1-c1cc(C(F)(F)F)c(C2CC2)cc1Cl,AYJHUQORAPQBKB-UHFFFAOYSA-N
rxn:4:217339:222620,COc1ccc(CNc2ccc(-c3c([N+](=O)[O-])ccc4[nH]ncc34)cc2)cc1,WKZYNQSGLYSOBD-UHFFFAOYSA-N
rxn:4:189208:227031,N#Cc1cc(C2CC2)ccc1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,WEUVGJVEXUBAEO-UHFFFAOYSA-N
rxn:4:218450:224305,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1F,LVQVYDCCWDNQCW-UHFFFAOYSA-N
rxn:4:188598:228960,CCOc1c(-c2cc(Cl)cc(F)c2F)cc(F)cc1[N+](=O)[O-],WGDDXDFVBCVOAX-UHFFFAOYSA-N
rxn:4:221892:224814,[N-]=[N+]=Nc1nccc2c(-c3ccc(-n4cccn4)cc3C(F)(F)F)c[nH]c12,SRDZNPLFGBTDTO-UHFFFAOYSA-N
rxn:4:208147:227275,CCCOc1c(F)cccc1-c1c(Cl)cncc1[N+](=O)[O-],NVAYIIZKQARZOP-UHFFFAOYSA-N
rxn:4:208152:226602,CC(C)Oc1cc(F)c(-c2cnc([N+](=O)[O-])cc2Cl)cc1Cl,KZCYHGVBKWKTJS-UHFFFAOYSA-N
rxn:4:181922:227593,COc1cc(-c2c(F)c(F)c([Si](C)(C)C)c(F)c2F)c(OC)cc1Cl,TVHQCMQDQCRLKZ-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:4:217479:226154,COc1cc(C(C)(C)C)ccc1-c1cc2ncnc(Cl)c2cc1[N+](=O)[O-],HTXZIGFLVLOJSD-UHFFFAOYSA-N
rxn:4:217356:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1Cl,YEPOZNLKNCMKCG-UHFFFAOYSA-N
rxn:4:185770:227952,Cc1cc(-c2ccc(OCCON)c(Cl)c2)c(C)cc1C#N,FBXQDYZUKCQLDS-UHFFFAOYSA-N
rxn:4:181245:224652,CC(=O)c1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c(Cl)c1F,XCYKXBRZBQEWAY-UHFFFAOYSA-N
rxn:4:176594:228448,CC(=O)COc1ccc(-c2ccc(C(F)F)cc2Cl)c(Cl)c1,HZJIQCMUVHIDTK-UHFFFAOYSA-N
rxn:4:214547:228958,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2ccc(F)c(F)c2Cl)cc1,GDDDMCOBVWOMJK-UHFFFAOYSA-N
rxn:4:191396:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc(Cl)c(F)c(CC#N)c1F,GWTYEPPCBQXGPO-UHFFFAOYSA-N
rxn:4:211503:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cc(Cl)c3cn[nH]c3c2)c1F,WTTPPPACBICGGF-UHFFFAOYSA-N
rxn:5:194950:225934:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C(F)(F)F)c(C2CC2)c1,QOVJESIAWPPCDW-UHFFFAOYSA-N
rxn:5:199076:226941:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cccc4cnc(C)cc34)c2c1,QLNMRIMGOJVZGU-UHFFFAOYSA-N
rxn:5:199128:222990:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(N4CCC(O)CC4)cc3)c2n1,SBPZVXWBJYAFJY-UHFFFAOYSA-N
rxn:5:196788:227839:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1c(C)cccc1C1CC1,VSUVQGUATCQEFQ-UHFFFAOYSA-N
rxn:5:182891:223375:227036,N#Cc1ccc(C2CC2)cc1C1CCc2c(-c3cc(F)cc4[nH]ncc34)cccc21,CVHZGNRPHWNAHC-UHFFFAOYSA-N
rxn:5:182891:223456:225498,O=c1ccc(-c2cccc3c2CCC3c2cc(C3CCCCC3)ccc2F)n[nH]1,LRKYNFRGHQWPCX-UHFFFAOYSA-N
rxn:5:199275:225862:223456,Cc1cnn(-c2cc(F)cc(-c3ccc4c(C)cc(-c5ccc(=O)[nH]n5)nc4c3C)c2)c1,MWWWGUBKXRXEGP-UHFFFAOYSA-N
rxn:5:198418:223456:227997,O=c1ccc(-c2cccc3c(-c4cc(C5CC5)ccc4F)noc23)n[nH]1,KCEUQDYKRJCUGQ-UHFFFAOYSA-N
rxn:5:198634:223341:223456,O=C1Cc2cc(-c3ccc4cnc(-c5ccc(=O)[nH]n5)cc4c3)ccc2N1,SMZIRGXYKQLBDR-UHFFFAOYSA-N
rxn:5:195790:223456:223335,O=c1ccc(-c2cc(C3CC3)c(-c3c(F)ccc4[nH]ccc34)cn2)n[nH]1,RKBRMZQRKBHWKZ-UHFFFAOYSA-N
rxn:5:183061:226037:223456,COc1c(C(F)(F)F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)c1F,JUIXADZVJDJQKZ-UHFFFAOYSA-N
rxn:5:178712:223456:227283,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C2CC2)c1,GNDBJWNYBKEDKH-UHFFFAOYSA-N
rxn:5:198280:227115:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cnc2C)c(F)cc1C1CC1,YLVLQSBEUUFEPE-UHFFFAOYSA-N
rxn:5:195795:227988:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cccc(C4CC4)c3F)cn2)n[nH]1,AKRRBBGZSJUYAH-UHFFFAOYSA-N
rxn:5:194934:226134:223370,C#Cc1nc(-c2ccc(F)c3[nH]ncc23)ccc1-c1cc(C#N)cc(C2CC2)c1C,XLJWTGJMFGFFJV-UHFFFAOYSA-N
rxn:5:194946:223112:223324,Cc1cc(-c2cccc(-c3c(C(C)C)ccc4[nH]ncc34)c2C#N)cc2[nH]ncc12,KGJHYBPWEIETLT-UHFFFAOYSA-N
rxn:5:198685:223113:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2c(c1)C(C)(C)C(=O)N2,DYRDRURXGYYQFV-UHFFFAOYSA-N
rxn:5:188597:223456:225816,CCOc1ccc(-c2ccc(=O)[nH]n2)c([N+](=O)[O-])c1-c1cc(C2CC2)ccc1C(F)(F)F,KHASBKCBOAYDRZ-UHFFFAOYSA-N
rxn:5:176996:227113:223456,Cc1cc(F)c(C2CC2)cc1-c1cc(OCC2CC2)cc(-c2ccc(=O)[nH]n2)c1,MAGJXAKAMRJJMU-UHFFFAOYSA-N
rxn:5:192168:223456:225862,Cc1cnn(-c2cc(F)cc(-c3ncc(-c4ccc(=O)[nH]n4)cc3OC(C)C)c2)c1,SCASYKSUAYZKIW-UHFFFAOYSA-N
rxn:5:191915:223234:227115,Cc1cc(-c2cc(-c3ccc(-c4ncc[nH]4)cc3)ccc2C(C)C#N)c(F)cc1C1CC1,SGTXIJUKOZNSJP-UHFFFAOYSA-N
rxn:5:198666:223456:226140,COc1ccc(C(C)(C)C)cc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,MWOKUCHXXYOPEF-UHFFFAOYSA-N
rxn:5:195609:227115:226687,Cc1cc(-c2ccc(-n3cccn3)c(F)c2)c(-c2cc(C)c(C3CC3)cc2F)c([N+](=O)[O-])c1,IPGVCRIWPDRCLN-UHFFFAOYSA-N
rxn:5:189908:223233:227115,Cc1cc(-c2ncc(-c3ccc(-c4ccn[nH]4)cc3)cc2OCC2CCCCC2)c(F)cc1C1CC1,RJROVASHUUKOFH-UHFFFAOYSA-N
rxn:5:197453:223456:225786,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc(Cn2cccn2)c(F)c1,PWYQIUQKDFMUOH-UHFFFAOYSA-N
rxn:5:194936:223456:225576,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCCC2)c(C#N)c1,FMEXWDGNEJBLSC-UHFFFAOYSA-N
rxn:5:194934:226134:223336,C#Cc1nc(-c2ccc3[nH]ccc3c2F)ccc1-c1cc(C#N)cc(C2CC2)c1C,OSRCZJFPUZMLCR-UHFFFAOYSA-N
rxn:5:196342:226136:223456,Cc1cc(C#N)c(-c2c(-c3cccc(-c4ccc(=O)[nH]n4)c3)noc2C)cc1C1CC1,NVGPINXZBACXGD-UHFFFAOYSA-N
rxn:5:180880:223456:227874,C#Cc1cc(-c2cc(C)c3occc3c2)cc(-c2ccc(=O)[nH]n2)c1,YIBYFYQBBOLJON-UHFFFAOYSA-N
rxn:5:182891:228006:223324,COc1cc(-c2cccc3c2CCC3c2cc(C)c3cn[nH]c3c2)c(C)cc1C,GEORQXMDTNFYHD-UHFFFAOYSA-N
rxn:5:178712:223456:228412,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(OC)c(F)cc1F,ZRGYBZHVRVULIM-UHFFFAOYSA-N
rxn:5:182891:223456:227030,N#Cc1ccc(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c(C2CC2)c1,QSWSVQHHJHWJBH-UHFFFAOYSA-N
rxn:5:199076:225841:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(F)cc(-n4cnc(C)c4)c3)c2c1,WYATZYZELXIGQV-UHFFFAOYSA-N
rxn:5:182842:225657:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3=O)ccc1N1CCOCC1,OGXTZCYYHKJGDI-UHFFFAOYSA-N
rxn:5:194934:229126:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1cnc(C)cc1F,VNUAQQMUAVLGFJ-UHFFFAOYSA-N
rxn:5:182635:227447:223456,O=c1ccc(-c2ccc(-c3c(F)ccc(C4CC4)c3F)c3ccoc23)n[nH]1,COHNUYVXNDEPEL-UHFFFAOYSA-N
rxn:3:50803:12191:122019,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)c(C)c1,BZSKBSBIDCCHAK-PZJWPPBQSA-N
rxn:3:50803:32416:137533,C[C@@H](CNC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1)c1ccc2ccccc2c1,DOTCMZBNZINARI-FNLYFDMDSA-N
rxn:3:50803:24137:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,UWZBAVWYBDFJBH-SJRAPUSDSA-N
rxn:3:60580:28655:133752,C=CC[C@@H](C(=O)N[C@H](COC)C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,RKLWRKAWONQBMT-MSOLQXFVSA-N
rxn:3:50803:31185:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(-c4ccnc(F)c4F)nn3)cc2)CC1,OUCGAEOILWADEQ-UHFFFAOYSA-N
rxn:3:50803:3846:123231,Cc1ccccc1C1CC1CCNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,HGSZXDPFSRPOLC-UHFFFAOYSA-N
rxn:3:50803:32195:135366,CC(C)C(CNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1)c1ccccc1,SFOAXCVQHVBBCE-UHFFFAOYSA-N
rxn:3:41420:23798:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(n4cccn4)CCC3)nn2)c(C(F)(F)F)c1,GDPPHLKXXOLMGE-UHFFFAOYSA-N
rxn:3:60338:2123:119280,O=C(N[C@H](c1ccc2c(c1)OCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,WOZOENWPEYTMPL-BIAFCPFJSA-N
rxn:3:50803:23192:133507,Cc1ccccc1OC(C)CNC(=O)c1ccc(-n2cc(CC3(C(F)F)CC(F)(F)C3)nn2)cc1,MUMRUOADIGUUNK-UHFFFAOYSA-N
rxn:3:50803:23188:105984,Cc1ccc2cc(CCNC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)oc2c1,GEYMKLGVUOGBHN-UHFFFAOYSA-N
rxn:3:50803:1728:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,WAABELJPNRUEAW-AKRCKQFNSA-N
rxn:3:43541:3396:88237,CC(C)n1ccnc1-c1cn(CC#Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,NGWJTJJJXQFWMK-UHFFFAOYSA-N
rxn:3:50803:32621:78805,CC1(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)Cc2ccccc2C1,WWXQNGAGFMHCEC-HXUWFJFHSA-N
rxn:3:50803:23188:85776,C[C@H](CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2ccccc2c1,HGZXZIORAFLQHM-LJQANCHMSA-N
rxn:3:60338:39496:92748,COc1ccc(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c(C)c1C,ALJFDVBIBLULNE-UHFFFAOYSA-N
rxn:3:47746:12191:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c(F)cc2c1=O,RAMDBVOYCPMJKH-SWLSCSKDSA-N
rxn:3:50803:3122:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5(C(F)F)CC5)nn4)cc3)CC2)c1C,XKEIRPKBGOGWEW-UHFFFAOYSA-N
rxn:3:50803:8716:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,CQNKPKOJNWJPLI-UHFFFAOYSA-N
rxn:3:59818:28549:113646,CCONC(=O)c1cc(-n2cc(C(C)CC3CCC3)nn2)ccc1F,KKZRFWNJEMKVBM-UHFFFAOYSA-N
rxn:3:50803:3846:110750,CCC(C)(C)C(Cc1ccc(C)cc1)NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,RINQGCUDWMHGJR-UHFFFAOYSA-N
rxn:3:41421:39535:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(C4CC4)CC3)nn2)cc1C(F)(F)F,WHPNAMBPIICEFN-UHFFFAOYSA-N
rxn:3:43543:21278:113646,CCONC(=O)c1cc(C#CCn2cc(C(C)(C)C)nn2)cc(C(F)(F)F)c1,DCOJUOJVWCGWSV-UHFFFAOYSA-N
rxn:3:50803:23188:82323,CCOc1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,FEBNQTYVSMUPIO-QHCPKHFHSA-N
rxn:3:60338:2123:134396,O=C(N[C@@H](c1ccc2c(c1)OCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,WOZOENWPEYTMPL-OPEAARRCSA-N
rxn:3:60582:3254:98523,C=CC[C@H](C(=O)N[C@@H](C)C1CC(F)C1)n1cc(-c2ccc(C)c3ccccc23)nn1,AAGXYSLIHMGOKP-IJZBHVGQSA-N
rxn:3:59820:12104:71234,CCc1cn(-c2cc(C(=O)N[C@@H]3CCOc4cc(C)c(OC)cc43)cc(C(F)(F)F)c2)nn1,WRYIJTPJTLRHAN-LJQANCHMSA-N
rxn:3:60338:12099:152824,CCCc1cn(-c2cc(C(=O)NCC3(c4oc5ccccc5c4C)CC3)ccc2C(F)(F)F)nn1,OTKVGCCGNIELIJ-UHFFFAOYSA-N
rxn:3:50803:2582:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(C4(CF)CC4)nn3)cc2)CC1,WXNRWDZEQHWQMU-UHFFFAOYSA-N
rxn:3:60638:927:88725,CCc1ccc(CC(NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2C)C(C)C)cc1,CUVNOCZIAWFQIE-UHFFFAOYSA-N
rxn:3:50803:23188:71197,N#CC1(Cc2cn(-c3ccc(C(=O)N[C@H]4CCC[C@@H]4c4ccccc4)cc3)nn2)CC(F)(F)C1,FGGPGVADJMISLG-PKTZIBPZSA-N
rxn:3:50803:2123:133684,CC(C)(CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)c1ccccc1,OCOQKDRZTQYKEE-UHFFFAOYSA-N
rxn:3:50803:2123:69192,Cc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)c1,DPOMTCNZSSGCOA-UHFFFAOYSA-N
rxn:3:50803:2123:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,JRIIKFPGSQAGKX-UHFFFAOYSA-N
rxn:3:50803:32195:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5cc(F)cnc5F)nn4)cc3)CC2)c1C,BSCNCLNASBLCRM-UHFFFAOYSA-N
rxn:3:60638:23186:137462,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NCC1CC1(C)c1ccccc1,DMGFZGQNKKZABS-XWNGIYESSA-N
rxn:3:50803:23188:133918,Cc1ccc(C(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c(C)c1,YPIPRPNATGJWBM-UHFFFAOYSA-N
rxn:3:50803:24137:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,KAOWAVPDLYFURJ-NMCKAPCOSA-N
rxn:2:88719:171680,CCOc1cc(-c2ccc3c(c2)C(Nc2[nH]nc(C(C)C)c2C)CCC3)ccc1OC,BMKNXOBKHFMVOL-UHFFFAOYSA-N
rxn:2:135685:152380,CCn1nnnc1-c1ncccc1NC(C)c1cccc2ncn(-c3ccccc3)c12,SUASLTCJZTXGBH-UHFFFAOYSA-N
rxn:2:86497:130381,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)c2c(c1C)CCCCO2,VXMPXCHPGILZNI-UHFFFAOYSA-N
rxn:2:86497:142814,CCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc(OC)c(OC)c2OC)oc1C,VPFHQNTUDHIHHA-UHFFFAOYSA-N
rxn:2:87543:150483,CCCn1nnnc1-c1cccnc1NC(C)c1ccc2ccccc2c1OC(C)C,XHOQYHPKKCUWOK-UHFFFAOYSA-N
rxn:2:135685:83915,CCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OCC(C)C,MWPSYUNIGKFXME-UHFFFAOYSA-N
rxn:2:156874:156925,CCOc1ccc(-c2nnnn2CC)cc1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,ZWDMAUKNJACDJQ-UHFFFAOYSA-N
rxn:2:74989:170211,CCCn1nnnc1-c1ncccc1NC1c2ccccc2-c2ccc3ccccc3c21,PTLZLJMCVHNENB-UHFFFAOYSA-N
rxn:2:74989:171884,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc(OC)cc2)oc1C1CC1,RMYYJKKOGYVRNO-UHFFFAOYSA-N
rxn:2:89356:103464,CCCOc1c(OC)cccc1C(C)Nc1cccnc1-c1nnnn1CC(C)C,WTPJMXBSZNPLPW-UHFFFAOYSA-N
rxn:2:77903:119956,CCc1c(CC2CCCC2)n[nH]c1NC1c2ccccc2CCC1CC,MXHYHQGMTBBFSS-UHFFFAOYSA-N
rxn:2:160626:159766,Cc1c(-c2ccc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)cc2)ccc2[nH]ncc12,SKYANAQXWWYCCY-UHFFFAOYSA-N
rxn:2:86497:152893,CCn1nnnc1-c1cccnc1NC(C)c1cn(-c2ccccc2)nc1[Si](C)(C)C,XUXGZISWVJBGLR-UHFFFAOYSA-N
rxn:2:160626:164809,CC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1cnc(-c2cccc3[nH]ccc23)cn1,NLIXWMDQGCIWRJ-UHFFFAOYSA-N
rxn:2:79526:163807,CCc1nnc2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5C)cc43)nccn12,NZXBEQCLKWYTGV-UHFFFAOYSA-N
rxn:2:101925:149417,CCCc1nnc2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5)cc43)nccn12,WHUUJMZWMTZHPW-UHFFFAOYSA-N
rxn:2:101925:163807,CCCc1nnc2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5C)cc43)nccn12,VGYCTRDQNIZVDP-UHFFFAOYSA-N
rxn:2:135685:132382,CCn1nnnc1-c1ncccc1NC(C)c1cc2c(c(C)c1OC)CCCC2,NSWCNZBGQZUIEU-UHFFFAOYSA-N
rxn:2:98955:146644,Cc1nn(C)c2ccc(-c3ccc4c(c3)C(Nc3[nH]nc5c3CCCC5C)CC4)cc12,ZEUMEZZYXIHGIR-UHFFFAOYSA-N
rxn:2:114206:163807,Cc1c(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CCO3)ccc2c1cnn2C,UZPFRXCZMYHIEE-UHFFFAOYSA-N
rxn:2:125845:170701,Cc1ccc(C(C)Nc2n[nH]c(=O)c(=O)[nH]2)cc1-c1ccc(-c2cccnc2)cc1,ALCGIICSQSOYED-UHFFFAOYSA-N
rxn:2:160626:167508,CC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1cccc(-c2cccc3cn[nH]c23)n1,HLSWUSHOSDKWHU-UHFFFAOYSA-N
rxn:2:138879:119395,CCCOc1ccc(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CC2)c(C)c1,ZOKOCONGQXTBRQ-UHFFFAOYSA-N
rxn:2:73951:169236,COc1ccc2oc(-c3cc(C)c(C(C)Nc4cn[nH]c(=O)c4)c(C)c3)cc2c1,DMIGWQZWHPDETJ-UHFFFAOYSA-N
rxn:2:135685:87059,CCn1nnnc1-c1ncccc1NC(C)c1cc(C)c(OCOC)c(C)c1,VCRPMRFYWRVMGT-UHFFFAOYSA-N
rxn:2:156874:149417,CCOc1ccc(-c2nnnn2CC)cc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,UTKJBXHRCFAIBO-UHFFFAOYSA-N
rxn:2:112676:149417,CC(C)n1nnc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)c1C1CC1,HKIDAUBOPBJBFI-UHFFFAOYSA-N
rxn:2:89356:68469,COCCOc1c(C)cccc1C(C)Nc1cccnc1-c1nnnn1CC(C)C,ZGWRVBDFVDPTBI-UHFFFAOYSA-N
rxn:2:133962:118941,CCC(C)C(Nc1[nH]nc(CC(C)C(C)(C)C)c1C)c1ccc2occc2c1,KNHDVXZEONXBGA-UHFFFAOYSA-N
rxn:2:137800:105204,COc1cc(C(C)Nc2cccnc2-c2nnnn2C(C)C)cc(OC)c1C,ACQMARGJOZLTRD-UHFFFAOYSA-N
rxn:2:93644:106238,CCC(Nc1cn[nH]n1)c1ccc(OCC(C)C)c(C)c1,BLHIYXWDWYJFIU-UHFFFAOYSA-N
rxn:2:74989:172994,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3cccc4[nH]ccc34)cc21,KHQYZKMTGBTIRK-UHFFFAOYSA-N
rxn:2:130925:163807,Cc1ccn2c(C(C)C)nnc2c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,DHLSUSOJHNZYPC-UHFFFAOYSA-N
rxn:2:71737:163807,Cc1c(-c2ccc3c(c2)C(Nc2cn(C4CCC4)nn2)CCO3)ccc2c1cnn2C,JWYZPAOBTNRIBA-UHFFFAOYSA-N
rxn:2:91355:157495,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3cccc4c(C)[nH]nc34)cc21,KVMQRVZKEXDRJL-UHFFFAOYSA-N
rxn:2:142172:163807,CCc1c(C2CCC2)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,ZRBDXUZSUMFUEZ-UHFFFAOYSA-N
rxn:2:86497:171884,CCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc(OC)cc2)oc1C1CC1,CYQZWXBGCWJRIH-UHFFFAOYSA-N
rxn:2:74989:136791,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c2c1CCCC2,YHAYVKGERHDOIB-UHFFFAOYSA-N
rxn:4:185770:227947,Cc1cc(C#N)cc(C)c1-c1ccc(OCCON)c(Cl)c1,CSLOLVJUVXTOQJ-UHFFFAOYSA-N
rxn:4:220564:227044,O=C(c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1)C1CC1,RTUHYAYLNNAJJI-UHFFFAOYSA-N
rxn:4:210459:226154,COc1cc(C(C)(C)C)ccc1-c1cc(C)c(Cl)c2c(C#N)nccc12,OAFGZMNVTBQVCK-UHFFFAOYSA-N
rxn:4:196882:227984,COc1ccc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c(C)c1C,JSXCJKHTALBKCC-UHFFFAOYSA-N
rxn:4:214418:227555,CCOC(=O)c1cnc(-c2ccc(Cl)c(OCC)c2F)nn1,SKIHDXHCYAXAGQ-UHFFFAOYSA-N
rxn:4:205079:227112,CC(=O)Oc1cnc(-c2cc(Cl)c(C3CC3)cc2C)nc1,NLPBAZGPJWQFNJ-UHFFFAOYSA-N
rxn:4:217478:228014,O=[N+]([O-])c1cnc2nc(-c3cccc(C4CC4)c3Cl)ccc2c1Cl,DXUOJTJDHGYNRV-UHFFFAOYSA-N
rxn:4:186118:229151,Cc1cc(OCC(F)F)c(-c2cnc(C#N)cn2)cc1[N+](=O)[O-],ADXKWAGBEMQZHK-UHFFFAOYSA-N
rxn:4:191386:226043,COc1c(F)cc(Cl)c(-c2cc(C#N)cc(C(F)F)c2)c1[N+](=O)[O-],KJJIMBPWJVJIKO-UHFFFAOYSA-N
rxn:4:214418:228607,CCOC(=O)c1cnc(-c2ccc(Cl)c(CC)c2)nn1,SPTMYDNRZNXGCV-UHFFFAOYSA-N
rxn:4:218450:226853,COc1ccc(Cl)c(-c2c(C)nc3c(Cl)[nH]cnc2-3)c1[N+](=O)[O-],MJVIDRAZQVJQNJ-UHFFFAOYSA-N
rxn:4:216453:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cc(N=[N+]=[N-])ccc1Cl,GKVPKAHOXMPPQS-UHFFFAOYSA-N
rxn:4:218514:228849,Cc1nc(Cl)c2[nH]c(C)c(-c3cc(C)c(F)c(Cl)c3)c2n1,OTBQSECYNLANTC-UHFFFAOYSA-N
rxn:4:176594:228378,CC(=O)COc1ccc(-c2ccc(C#N)c(F)c2F)c(Cl)c1,WBLLCGHOKQQKPV-UHFFFAOYSA-N
rxn:4:210459:228132,Cc1cc(-c2cccc(CC#N)c2F)c2ccnc(C#N)c2c1Cl,QNIBZPQJTQZUSX-UHFFFAOYSA-N
rxn:4:191754:224302,COc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C(F)F,YNXRWKPEEXGWHH-UHFFFAOYSA-N
rxn:4:220146:224865,O=c1c(=O)n2c(nn1Cc1ccc(-c3ccc(CCN4CCCCC4)cc3)cc1)N(c1ccc(F)cc1)CC2,QMVUKUPYEUBRRL-UHFFFAOYSA-N
rxn:4:181867:223043,C[Si](C)(C)c1ccc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)c(F)c1F,NCJCSYJZLBLNOA-UHFFFAOYSA-N
rxn:4:210086:223049,N#Cc1nccc2c(Cl)cc(-c3ccc(C(=O)NC4CC4)cc3F)cc12,LDJLEXULJQNCIC-UHFFFAOYSA-N
rxn:4:211527:228010,Clc1ccc(C2CC2)c(-c2c[nH]c3cncc(Cl)c23)c1,DTJXPYXKODFVTI-UHFFFAOYSA-N
rxn:4:218439:224982,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C2CC2)c(-n2ccnc2)c1,FQUXYUISYBRLIT-UHFFFAOYSA-N
rxn:4:205205:222463,CCC(=O)c1ncc(-c2ccc(CNc3cccc4ccccc34)cc2)cn1,VRSKJAVZHFUJKA-UHFFFAOYSA-N
rxn:4:220837:228011,N#Cc1ncnc2[nH]cc(-c3c(Cl)cccc3C3CC3)c12,VMDDAHDEXQWFSO-UHFFFAOYSA-N
rxn:4:216372:228405,COc1cc(F)c(-c2nc([N+](=O)[O-])c[nH]2)cc1Cl,ZAZFAFDTVACVPZ-UHFFFAOYSA-N
rxn:4:211530:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2ccc3cn[nH]c3c2Cl)c1F,GSVRLQAKUAQXBI-UHFFFAOYSA-N
rxn:4:214418:227577,CCOC(=O)c1cnc(-c2cc(Cl)c(F)c(OCC)c2)nn1,FMBIOPDRLCRVIF-UHFFFAOYSA-N
rxn:4:217296:227042,CCOc1cc(C)c(-c2cc(Cl)c3c(C#N)n[nH]c3c2)c(C)c1,YYHOXJUMKWDKAJ-UHFFFAOYSA-N
rxn:4:214547:228405,COc1cc(F)c(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)cc1Cl,VSSSTCBJXVREBE-UHFFFAOYSA-N
rxn:4:217356:225728,CCCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1F,USSNGXXPPSTJEV-UHFFFAOYSA-N
rxn:4:204345:228270,CCOC(=O)c1cnc2cc(-c3cc(C)c(Cl)cc3OC)cnc2c1Cl,FXUJKQWTFSQSMD-UHFFFAOYSA-N
rxn:4:212071:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(C)c2c(Cl)n[nH]c2c1,PAMXQGMWMPQMPP-UHFFFAOYSA-N
rxn:4:189208:226922,Cc1cc(C2CC2)cc(C)c1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,HDACKHKNXKDIPF-UHFFFAOYSA-N
rxn:4:218432:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cn(C)c2c(Cl)ncnc12,DVPNGFBHBCXFEM-UHFFFAOYSA-N
rxn:4:181865:223159,CCNC(=O)c1ccc(-c2ccc([Si](C)(C)C)c(F)c2Cl)cc1Cl,KQUQIFYDDJZSBG-UHFFFAOYSA-N
rxn:4:218432:224657,Cn1cc(-c2cccc(O[Si](C)(C)C(C)(C)C)c2F)c2ncnc(Cl)c21,BCDLJROGBWYPKI-UHFFFAOYSA-N
rxn:4:195528:224302,CCc1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1Cl,VWISJICTVUPZCV-UHFFFAOYSA-N
rxn:4:178817:228244,COc1cc(C)c(-c2ccc(OC(C)=O)c(Cl)c2)cc1Cl,KGMPKZJSNRPROK-UHFFFAOYSA-N
rxn:4:214547:228955,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2cc(F)c(F)cc2Cl)cc1,AEEVQZCMKMPBIJ-UHFFFAOYSA-N
rxn:4:220564:223073,O=[N+]([O-])c1nc(-c2cnc(NCc3ccco3)nc2)n[nH]1,ZLRCTFYYBPGVOT-UHFFFAOYSA-N
rxn:5:194934:228044:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cn2ccnc12,RMPLXEZZQOLLCO-UHFFFAOYSA-N
rxn:5:182891:227575:223324,COc1ccc(OC)c(-c2cccc3c2CCC3c2cc(C)c3cn[nH]c3c2)c1F,POKRCALWAZHATF-UHFFFAOYSA-N
rxn:5:197566:223456:227978,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C(C)C)ccc1F,PENQCDSTGJOSFG-UHFFFAOYSA-N
rxn:5:195077:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])c(F)c(C(F)(F)F)c1,OPEZVVCTEWZSLJ-UHFFFAOYSA-N
rxn:5:176756:225862:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cc(C)cn2)c1,WYPJAGDJYYWHFR-UHFFFAOYSA-N
rxn:5:194936:223456:225868,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCOCC2)c(F)c1,VWWGKRDLFCFAIB-UHFFFAOYSA-N
rxn:5:180876:223456:226136,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)c(C)cc1C#N,LASAIXGBGDMNPY-UHFFFAOYSA-N
rxn:5:194936:223456:226431,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCCC2)c(F)c1,OVNMDVMJGMMGAK-UHFFFAOYSA-N
rxn:5:183061:226411:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCOCC3)cc2)C1=O,FZAGORMSOPCQDL-UHFFFAOYSA-N
rxn:5:199076:227107:223324,Cc1cc(-c2cnc(-c3cc(C)c4cn[nH]c4c3)c3ccc(C)cc23)c(F)c(C2CC2)c1,UFFCJOQITQWZAX-UHFFFAOYSA-N
rxn:5:198621:223324:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,ZFMPXOIWWAGJAS-UHFFFAOYSA-N
rxn:5:199272:227034:223324,Cc1cc(-c2c(C#N)cccc2C2CC2)c2nc(C)cc(-c3cc(C)c4cn[nH]c4c3)c2c1,QFDYOVCOSHAPMK-UHFFFAOYSA-N
rxn:5:199069:223335:223248,Cc1ccc2c(-c3c(F)ccc4[nH]ccc34)ccnc2c1-c1cnc2[nH]c(=O)ccc2c1,RYPJFAQPWALRCK-UHFFFAOYSA-N
rxn:5:199128:227049:223456,CCOc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccc(C)nc23)cc1C,CVHWXPSXHCEVSU-UHFFFAOYSA-N
rxn:5:196765:228135:223456,CCOc1cc(C)ncc1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)cc1C,WDZSPJVIWGXLDX-UHFFFAOYSA-N
rxn:5:182891:223369:227106,Cc1cc(F)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)cc1C1CC1,WHMXMJCOVIAKBO-UHFFFAOYSA-N
rxn:5:197412:226176:223456,COc1cccc2c(-c3ccncc3C3CCCCC3)cnc(-c3ccc(=O)[nH]n3)c12,CXWLUTYFGFBOPB-UHFFFAOYSA-N
rxn:5:199076:225862:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(F)cc(-n4cc(C)cn4)c3)c2c1,MPTDOFWNVAXUDG-UHFFFAOYSA-N
rxn:5:188956:226670:223456,CC(C)COc1cc(-c2cc(F)cc(-n3cccn3)c2)cnc1-c1ccc(=O)[nH]n1,AQBHFPMVURAHLX-UHFFFAOYSA-N
rxn:5:179174:223248:228204,CO/C=C/c1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C#N)c1F,WYNYOURBDUZBSL-CMDGGOBGSA-N
rxn:5:197412:226159:223456,COc1cccc2c(-c3cccc(N4CCCCC4)c3)cnc(-c3ccc(=O)[nH]n3)c12,AISABEPCPWUAKK-UHFFFAOYSA-N
rxn:5:199128:222991:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(N4CCCC(O)C4)cc3)c2n1,JAOYFKFZLUDUID-UHFFFAOYSA-N
rxn:5:199272:223314:226077,COc1ccc2ccccc2c1-c1cc(C)nc2c(-c3ccc4[nH]ncc4c3C)cc(C)cc12,RIFXRJLOEYULLX-UHFFFAOYSA-N
rxn:5:195302:223233:227115,COc1cnc(-c2cc(C)c(C3CC3)cc2F)cc1-c1ccc(-c2ccn[nH]2)cc1,FAMSZGLCXBFADF-UHFFFAOYSA-N
rxn:5:194934:227058:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)ccc1OC,CGYJECJESRBZSZ-UHFFFAOYSA-N
rxn:5:198444:225641:227034,CC1CCCN(c2cc(-c3coc4nccc(-c5c(C#N)cccc5C5CC5)c34)ccn2)C1,KRNQMQCRTYGSNY-UHFFFAOYSA-N
rxn:5:196359:223233:227115,Cc1cc(-c2cccc(-c3cccnc3-c3ccc(-c4ccn[nH]4)cc3)c2)c(F)cc1C1CC1,HXGHBGMRROUDCV-UHFFFAOYSA-N
rxn:5:194947:223248:226826,Cc1cc(-c2c(C#N)cccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,OYDOIARJCNAYJU-UHFFFAOYSA-N
rxn:5:194934:223300:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2[nH]cc(C)c2c1,KFDDFCVLOJBMNW-UHFFFAOYSA-N
rxn:5:180880:223456:226930,C#Cc1cc(-c2cnc3c(C)cccc3c2)cc(-c2ccc(=O)[nH]n2)c1,SLPLCRJSQOPFDP-UHFFFAOYSA-N
rxn:5:196083:225851:223456,Cc1nccn1-c1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C(C)C)c1,AHNRRMUBVZMFGG-UHFFFAOYSA-N
rxn:5:198670:228252:223324,COc1ccc(C)c(F)c1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,VXPCZMHDNYBMHV-UHFFFAOYSA-N
rxn:5:199055:226175:223456,Cc1cc(N2CCCC2)ccc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,XMYIKUNIHOCOIF-UHFFFAOYSA-N
rxn:5:199076:226941:223369,Cc1ccc2c(-c3cc(F)c4cn[nH]c4c3)ncc(-c3cccc4cnc(C)cc34)c2c1,QCOFLGRRYBEIRI-UHFFFAOYSA-N
rxn:5:182341:223456:223112,CC(C)c1ccc2[nH]ncc2c1-c1ccc([C@@H]2COc3c(cccc3-c3ccc(=O)[nH]n3)O2)cc1,ASSRGKGGJIEQGU-VWLOTQADSA-N
rxn:5:198242:226924:223456,Cc1cc(-c2nc(-c3ccc(=O)[nH]n3)ccc2C)c(C)c(C2CC2)c1,QKRWIJBSNWLZOF-UHFFFAOYSA-N
rxn:5:179787:223456:225862,CCc1cc(-c2ccc(=O)[nH]n2)cc(CC)c1-c1cc(F)cc(-n2cc(C)cn2)c1,DVMNNOCRKRSIMM-UHFFFAOYSA-N
rxn:5:182891:223335:223324,Cc1cc(C2CCc3c(-c4c(F)ccc5[nH]ccc45)cccc32)cc2[nH]ncc12,OTXNVCMKXDJXRD-UHFFFAOYSA-N
rxn:5:194934:226978:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2cccc(F)c12,ROLFVDCJFMVEAV-UHFFFAOYSA-N
rxn:5:196677:223456:226358,Cc1cnn(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)c2)c1,BMPVLOYQRBNGEK-UHFFFAOYSA-N
rxn:5:181957:229196:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc(F)cc2F)cc1,UCTDRTIXSGRXMV-UHFFFAOYSA-N
rxn:5:194936:223456:226070,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(ccn2C(C)C)c1,NNLNTUAJYMPIFO-UHFFFAOYSA-N
rxn:5:178712:223456:226610,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(CC)cc(C(F)(F)F)c1,MXTLYWVUYWYGGV-UHFFFAOYSA-N
rxn:3:50803:23188:77756,CC(NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C(F)(F)c1coc2ccccc12,DLWVIJYIFJCTFA-UHFFFAOYSA-N
rxn:3:60338:11968:132387,CC(Cc1ccc2occc2c1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,QDHAOHDKHNZHTD-UHFFFAOYSA-N
rxn:3:50803:3205:107813,CCC(CNC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1ccccc1,SCSBFCUYWXNSLG-UHFFFAOYSA-N
rxn:3:50803:808:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(CCCF)nn2)cc1,IAXGVVQWCPZVBH-UHFFFAOYSA-N
rxn:3:41420:23806:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(n4cncn4)CC3)nn2)c(C(F)(F)F)c1,NTKHDAPZBIPHKV-UHFFFAOYSA-N
rxn:3:59820:12104:83107,CCc1cn(-c2cc(C(=O)N[C@H]3CCOc4cc(C)c(OC)cc43)cc(C(F)(F)F)c2)nn1,WRYIJTPJTLRHAN-IBGZPJMESA-N
rxn:3:41420:23825:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(n4ccnc4)CC3)nn2)c(C(F)(F)F)c1,GPAGUCQJFRKCEN-UHFFFAOYSA-N
rxn:3:50803:23188:132489,Cc1cc2c(cc1C)[C@H](NC(=O)c1ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc1)CC2,AAVXQJNQHUKSKH-HSZRJFAPSA-N
rxn:3:59820:39087:71486,O=C(N[C@H](CC1CC1)c1ccco1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,CUYCTORPQIFKSB-GOSISDBHSA-N
rxn:3:60338:3122:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4(C(F)F)CC4)nn3)c2)c(C)c1,ZECGIRLZYOQXQO-UHFFFAOYSA-N
rxn:3:41420:23772:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(n4cc(F)cn4)CC3)nn2)c(C(F)(F)F)c1,DJZITGRRJBHJQU-UHFFFAOYSA-N
rxn:3:60338:32416:119421,CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)C(C)c1ccccc1,GEAFCEFKVBMZCY-UHFFFAOYSA-N
rxn:3:59820:9154:124208,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NCC3CC3(F)F)cc(C(F)(F)F)c2)nn1,NSPQBMIFVMNEPR-UHFFFAOYSA-O
rxn:3:50803:32167:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(-c4cnnn4C(F)F)nn3)cc2)CC1,XEYVAKZESHLSFN-UHFFFAOYSA-N
rxn:3:60338:12191:73665,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1c2c(cc3c1OCC3)OCC2,WVBVAQGTBXUVST-RJJXBHFZSA-N
rxn:3:60638:3205:128731,Cc1cc(-n2cc(CC3CC(F)(F)C3)nn2)ccc1C(=O)NC[C@H](C)c1ccccc1,POSMYTGBWZPBOG-KRWDZBQOSA-N
rxn:3:59820:2092:71167,CC(c1cn(-c2cc(C(=O)NC(C)C3(C)COC3)cc(C(F)(F)F)c2)nn1)C1CC1,MRFHHHVLNCZZEG-UHFFFAOYSA-N
rxn:3:41420:39607:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(c4cccc(F)c4)CC3)nn2)c(C(F)(F)F)c1,FRYAFFMKCCKYFQ-UHFFFAOYSA-N
rxn:3:47746:23348:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C(C)CC)nn3)c(F)cc2c1=O,NAKSQFFGWQPRTM-UHFFFAOYSA-N
rxn:3:50803:32621:133684,CC(C)(CNC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1)c1ccccc1,OCOQKDRZTQYKEE-GOSISDBHSA-N
rxn:3:49517:14351:77134,CC1(C)C2CC[C@@]1(C)[C@@H](NC(=O)C1C(c3ccccc3-n3cc(C45CC(C#N)(C4)C5)nn3)C1(F)F)C2,DQGOFXINWPIRTP-IRMYJTGUSA-N
rxn:3:49517:14351:69194,C[C@H](NC(=O)C1C(c2ccccc2-n2cc(C34CC(C#N)(C3)C4)nn2)C1(F)F)C1(c2ccccc2)CCCC1,DBGFOZCUVRQNDR-CNWRJNQZSA-N
rxn:3:50803:23186:66907,Cc1ccccc1CC1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)CC1,SOZGKARTUWNUJA-UNMCSNQZSA-N
rxn:3:50803:12191:71773,Cc1ccccc1C1(CC(C)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)COC1,OZOIUGVOWFFHFV-MAYCQTMOSA-N
rxn:3:50803:6549:101086,Cc1ccc(C2(CNC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)CC2)cc1,ZAIJQRWTMWFPEI-UHFFFAOYSA-N
rxn:3:50803:32195:86939,CC(C)(C)C(C)(F)CNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1,JGXXGNWUZQXADU-UHFFFAOYSA-N
rxn:3:59820:9154:134564,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NC[C@@H]3C[C@@H]3F)cc(C(F)(F)F)c2)nn1,XTHSJXOWHALCHG-JXFKEZNVSA-O
rxn:3:50803:23188:92333,C[C@H](CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccccc1,WNLKCYBEGJBMMX-QGZVFWFLSA-N
rxn:3:60580:38261:87216,C=CC[C@@H](C(=O)NC(c1c(C)cccc1C)C1CC1)n1cc(-c2ccc(F)cc2)nn1,HNQFXBANSAMTBS-OWJIYDKWSA-N
rxn:3:43541:17638:142033,CONC(=O)c1ccc(C#CCn2cc(-c3cc(C4CCCC4)n(C4CC4)n3)nn2)c(C(F)(F)F)c1,FKQPUEKLSOLTJR-UHFFFAOYSA-N
rxn:3:60582:38261:124975,C=CC[C@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,ABBMNCIKTWCOHD-VBKZILBWSA-N
rxn:3:50803:6549:108594,Cc1cccc(C(C)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c1,XIPRJIITNJTQOZ-UHFFFAOYSA-N
rxn:3:50803:6549:77848,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCCCc3ccc4occc4c3)cc2)nn1,UNBWPJHYGYDQDR-UHFFFAOYSA-N
rxn:3:50803:23188:111056,C[C@]1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)C[C@H]1c1ccccc1,LJOFPSPDWNZWHF-LADGPHEKSA-N
rxn:3:59820:927:113646,CCONC(=O)c1cc(-n2cc(CCC(C)(C)C#N)nn2)cc(C(F)(F)F)c1,BUUBOZZNJKWSSN-UHFFFAOYSA-N
rxn:3:50803:2123:102957,O=C(NCC1(c2ccccc2)CCC1)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,BXIYLEFYSDWROP-UHFFFAOYSA-N
rxn:3:50803:28725:102139,CC1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)cc2)CC1c1ccccc1,BKYCJGKVMMKJKZ-ZNBIVPDTSA-N
rxn:2:74989:171446,CCCn1nnnc1-c1ncccc1NC1c2ccccc2-c2cccc3cccc1c23,WYMCCSJELUZNIH-UHFFFAOYSA-N
rxn:2:135685:167348,CCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2cnoc2C)cc1OC,OEKMHEKAJOVWFQ-UHFFFAOYSA-N
rxn:2:86497:168936,CCc1cc(-c2cc(C(C)Nc3ncccc3-c3nnnn3CC)c(C)o2)ccc1OC,ZREVCWFKROPAIH-UHFFFAOYSA-N
rxn:2:74989:96307,CCCn1nnnc1-c1ncccc1NC(CC)c1ccc(C)c(C(C)(C)C)c1,SJHDCGUETKQSLH-UHFFFAOYSA-N
rxn:2:86497:152380,CCn1nnnc1-c1cccnc1NC(C)c1cccc2ncn(-c3ccccc3)c12,JMMAGNWPXYPXHM-UHFFFAOYSA-N
rxn:2:160626:153692,CCC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1ccc(-c2ccc(OC)c(OC)c2)cc1,PLDXDANKBNCNBP-UHFFFAOYSA-N
rxn:2:147486:164809,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cnc(-c2cccc3[nH]ccc23)cn1,PNVLOGJHSSPGCN-UHFFFAOYSA-N
rxn:2:135685:170817,CCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4c(C)coc4c3)cc21,GGPLXWCQVVYDAX-UHFFFAOYSA-N
rxn:2:74989:169947,CCCn1nnnc1-c1ncccc1NC1c2ccccc2-c2ccc(OC)c3cccc1c23,RANDHEISVZGHTQ-UHFFFAOYSA-N
rxn:2:79526:149417,CCc1nnc2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5)cc43)nccn12,NSLCASUTXJNYNY-UHFFFAOYSA-N
rxn:2:74989:159146,CCCn1nnnc1-c1ncccc1NC(C)c1cccc2c(C)cc(C)nc12,QFYLTVYFYNAYCW-UHFFFAOYSA-N
rxn:2:156874:156086,CCOc1ccc(-c2nnnn2CC)cc1NC1CCCc2ccc(-c3ncc4[nH]ccc4n3)cc21,WQOUFESCJKHJGS-UHFFFAOYSA-N
rxn:2:69549:159006,CCc1c(C(C)(C)C)n[nH]c1NC1CCOc2ccc(-c3cccc4[nH]ncc34)cc21,AAZOBDYPSBHSNB-UHFFFAOYSA-N
rxn:2:74989:97906,CCCn1nnnc1-c1ncccc1NC(C)c1c(C)cc(C(C)(C)C)cc1C,GOGCRZUQFMIDJD-UHFFFAOYSA-N
rxn:2:86497:132382,CCn1nnnc1-c1cccnc1NC(C)c1cc2c(c(C)c1OC)CCCC2,OSTHQTOUEFNSKL-UHFFFAOYSA-N
rxn:2:86497:165967,CCc1cccc2c(C)cc(C(C)Nc3ncccc3-c3nnnn3CC)nc12,FZJQWQLZAVWCAS-UHFFFAOYSA-N
rxn:2:139001:163274,COCOc1ccc(C)cc1-c1ccc2c(c1)CCC(Nc1c(C(C)(C)C)cn[nH]c1=O)C2,MPLHKJRTBSPKRC-UHFFFAOYSA-N
rxn:2:81159:163807,CCCCc1nnc2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5C)cc43)nccn12,FSJRLPYUIINPCI-UHFFFAOYSA-N
rxn:2:138879:167142,COc1ccc(-c2ccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c(C)n2)cc1,DPTSUDYEMJMTFM-UHFFFAOYSA-N
rxn:2:80878:83915,COCCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OCC(C)C,TUNNTFRTTPDBRY-UHFFFAOYSA-N
rxn:2:138879:85435,Cc1nc2c(NC(c3ccnc(C)c3C)C(C)C)n[nH]c(=O)n2n1,KBSAIJJCLQNFQP-UHFFFAOYSA-N
rxn:2:73951:169478,Cc1c(-c2ccc(OC(C)C)cc2)cccc1C(C)Nc1cn[nH]c(=O)c1,ZQGYZHHVSCKXIL-UHFFFAOYSA-N
rxn:2:87543:171646,CCCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc3c(ccn3C)c2)ccc1OC,HXYZWDYZKOGHPE-UHFFFAOYSA-N
rxn:2:86497:173093,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)ccc1-c1ccc2c(cnn2C)c1C,BWEZWQHTBGZUOT-UHFFFAOYSA-N
rxn:2:135685:130381,CCn1nnnc1-c1ncccc1NC(C)c1cc(C)c2c(c1C)CCCCO2,XHWPWLUGUZPOEL-UHFFFAOYSA-N
rxn:2:74989:170213,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2cc(C)c(OC)c(C)c2)oc1C(C)C,OSNMMLFMLQONFH-UHFFFAOYSA-N
rxn:2:160626:172095,CCC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1ccc(-c2ccc3c(cnn3C)c2C)cc1,JZNWTZHBWMRKQW-UHFFFAOYSA-N
rxn:2:128130:149417,CCc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)nnn1C(C)C,OKZPIONNALRFFD-UHFFFAOYSA-N
rxn:2:79704:163807,Cc1c(C(C)C)noc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,KKDNECASWVJUMK-UHFFFAOYSA-N
rxn:2:91355:172180,CCCn1nnnc1-c1ccncc1NC(C)c1ccc2c(C)c3ccccc3c(C)c2c1,KDLZEFYEFZZEJT-UHFFFAOYSA-N
rxn:2:87543:164537,CCCn1nnnc1-c1cccnc1NC(C)c1cn(C)c2nccc(C(C)(C)C)c12,WXJDYNFHDUCYSM-UHFFFAOYSA-N
rxn:2:72417:171527,CCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3cc(C)c4nc[nH]c4c3)cc21,FTZVSSRWYLAIPU-UHFFFAOYSA-N
rxn:2:114206:149417,CC(C)c1nnc2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5)cc43)nccn12,WBLHNOYJGXVATF-UHFFFAOYSA-N
rxn:2:137800:138864,CC(Nc1cccnc1-c1nnnn1C(C)C)c1ccccc1OCC1CCC1C,DJWSCUCGFOIUEV-UHFFFAOYSA-N
rxn:2:74989:134067,CCCn1nnnc1-c1ncccc1NC(C)c1cc2cc(OC)c(OC)cc2o1,BWWCEOQQYJLXMV-UHFFFAOYSA-N
rxn:2:116649:150438,Cc1c(C(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,CQXXSPSJDQDOBN-UHFFFAOYSA-N
rxn:2:139863:163807,Cc1c(C(C)C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,NLZJYQWEWVDWDQ-UHFFFAOYSA-N
rxn:2:133962:68603,Cc1ccc(C(Nc2[nH]nc(CC(C)C(C)(C)C)c2C)C(C)OCC(C)C)cc1,IMQIWSSEKHPNTM-UHFFFAOYSA-N
rxn:2:153842:137724,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3ccccc3CC2(C)C)cc1,ATBILNFFKCUJRR-UHFFFAOYSA-N
rxn:4:186130:229151,Cc1cc(OCC(F)(F)F)c(-c2cnc(C#N)cn2)cc1[N+](=O)[O-],JHWPQFOFSIPWST-UHFFFAOYSA-N
rxn:4:181406:226043,COc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(Cl)c1C,YKYOKARHRHQXNH-UHFFFAOYSA-N
rxn:4:220564:229178,O=[N+]([O-])c1nc(-c2cnc(Cl)c(F)c2)n[nH]1,OPNFWBGASRRUCN-UHFFFAOYSA-N
rxn:4:192158:223386,CCc1nc(OC)ccc1-c1cc(/C=N/O)ccc1Cl,FYEXDOPPMUXZAR-RQZCQDPDSA-N
rxn:4:176563:226890,CCC(=O)Oc1ccc(-c2cc(F)c(C(F)(F)F)cc2Cl)cc1Cl,BQXLCMJTDMMAGE-UHFFFAOYSA-N
rxn:4:188090:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(OC(F)(F)F)c(C#N)c2)c1F,LDZZMRHDVJKIHR-UHFFFAOYSA-N
rxn:4:217536:228009,CCn1cc(-c2ccc(C3CC3)c(F)c2)c2ncnc(Cl)c21,KGMRDJGYXFQKPC-UHFFFAOYSA-N
rxn:4:210458:227832,Cc1cc(C2CC2)ccc1-c1c(C)ccc2c(Cl)c(C#N)cnc12,VLSGOOWNPCZNMA-UHFFFAOYSA-N
rxn:4:214547:229039,Cc1c(Cl)cccc1-c1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1,IXHYNOCWIZOXGI-UHFFFAOYSA-N
rxn:4:189208:226907,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cccc3c2CCC32CC2)cc1Cl,UOCFYRIAVMKJKI-UHFFFAOYSA-N
rxn:4:218392:227101,Cc1cc(-c2c(C)nc3c(Cl)nccn23)c(Cl)cc1C1CC1,HKJRFTQLYPWQGF-UHFFFAOYSA-N
rxn:4:178754:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)ccc2C(=O)C(F)(F)F)ccc1Cl,ILBRGGSBKMCOCW-UHFFFAOYSA-N
rxn:4:189208:229138,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(Cl)cc2F)cc1Cl,MBTJTDJVTGRVES-UHFFFAOYSA-N
rxn:4:182709:228714,Cc1cc(C#N)ncc1-c1cc(Cl)cc2c1OCC2=O,AUJMOSCEVCGWFJ-UHFFFAOYSA-N
rxn:4:195467:223386,Cc1cc(C#N)cc(Cl)c1-c1cc(/C=N/O)ccc1Cl,LCWXCKUCIBLZPT-UFWORHAWSA-N
rxn:4:181870:223037,C[Si](C)(C)c1c(F)ccc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)c1Cl,HVUAHLGSUZAVAM-UHFFFAOYSA-N
rxn:4:198916:223043,Cc1c[nH]c2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)ccc(Cl)c12,XBYZITGPVOMMAO-UHFFFAOYSA-N
rxn:4:210459:222865,CCCCNC(=O)c1ccc(-c2cc(C)c(Cl)c3c(C#N)nccc23)cc1Cl,HTMKVXWAQLDYRL-UHFFFAOYSA-N
rxn:4:211851:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(F)cc3c(Cl)ncnc23)c(F)c1Cl,WXPZCGFEHCFUNF-UHFFFAOYSA-N
rxn:4:217356:228649,Cc1cc(C)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1,GTOBHXZCBWLMIZ-UHFFFAOYSA-N
rxn:4:208147:227335,CC(C)Oc1cc(Cl)ccc1-c1c(Cl)cncc1[N+](=O)[O-],RMRGLTFWXIUKDJ-UHFFFAOYSA-N
rxn:4:217491:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2c(C#N)n[nH]c2c1C,KCATYQWXHYBMON-UHFFFAOYSA-N
rxn:4:204345:226922,CCOC(=O)c1cnc2cc(-c3c(C)cc(C4CC4)cc3C)cnc2c1Cl,MMNBYZYWKDMPNU-UHFFFAOYSA-N
rxn:4:216463:222683,COc1ccc(CNc2ncc(-c3n[nH]c(C4CC4)n3)cn2)cc1,ANZWWGGGIGSUDJ-UHFFFAOYSA-N
rxn:4:182709:228716,Cc1cc(-c2cc(Cl)cc3c2OCC3=O)cnc1C#N,MYHWNZIZYGLBNW-UHFFFAOYSA-N
rxn:4:216466:225883,Clc1cc(-c2cn(C3CC3)nn2)cnc1C1CCOCC1,ZLIXKXQYBQQRTE-UHFFFAOYSA-N
rxn:4:189090:229193,O=[N+]([O-])c1ccc(OC2CCC2)c(-c2c(F)cncc2Cl)c1,GCGWOTISLOIUOM-UHFFFAOYSA-N
rxn:4:181228:224308,CC(=O)c1c(F)ccc(-c2cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c2)c1Cl,MFJIPGHOIFXVIZ-UHFFFAOYSA-N
rxn:4:191360:226043,COc1c(F)cc(Cl)c(-c2cc(CC#N)c(Cl)cc2F)c1[N+](=O)[O-],ZYTGZGBCOFVHCE-UHFFFAOYSA-N
rxn:4:214418:228017,CCOC(=O)c1cnc(-c2cc(C3CC3)ccc2Cl)nn1,XLLCZPDWZLSFRN-UHFFFAOYSA-N
rxn:4:191907:226340,Cc1cc(Cl)c(CC#N)cc1-c1cc(C#N)cc(C2CC2)c1Cl,GXLAHCVIIFDEMN-UHFFFAOYSA-N
rxn:4:217356:225714,CCOCCOc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1Cl,TXBOEEHHHRNSJO-UHFFFAOYSA-N
rxn:4:214547:228404,COc1c(F)ccc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)c1Cl,KIXVBSNRUGGXFC-UHFFFAOYSA-N
rxn:4:211119:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2[nH]ncc2Cl)c1Cl,QGSVIKBQTPUHCM-UHFFFAOYSA-N
rxn:4:205245:226340,CCc1cc(C#N)ncc1-c1cc(C#N)cc(C2CC2)c1Cl,OMWKUPJBZGXYBU-UHFFFAOYSA-N
rxn:4:181248:226043,COc1c(F)cc(Cl)c(-c2c(F)ccc(C(C)=O)c2Cl)c1[N+](=O)[O-],DPTQZQGYHQUFIJ-UHFFFAOYSA-N
rxn:4:208748:224308,CC(C)c1ccc(-c2cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c2)nn1,BTZUNGYTGPMQBI-UHFFFAOYSA-N
rxn:4:211565:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(F)ccc3[nH]ncc23)c(F)c1Cl,UUKDADTVRQUBOL-UHFFFAOYSA-N
rxn:4:181870:223047,C[Si](C)(C)c1c(F)ccc(-c2cc(F)cc(C(=O)NC3CC3)c2)c1Cl,QKKXVZAOYYZTPR-UHFFFAOYSA-N
rxn:4:181865:223158,CCNC(=O)c1ccc(-c2ccc([Si](C)(C)C)c(F)c2Cl)cc1F,QESSCBVWENNJEE-UHFFFAOYSA-N
rxn:4:189208:227999,CC(C)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(F)c1,PWYYOIVVNZZYRP-UHFFFAOYSA-N
rxn:4:188744:228242,COc1cc(-c2cc(C)c(F)cc2OC)ccc1C=C[N+](=O)[O-],FWUCHLAFIPEBTJ-UHFFFAOYSA-N
rxn:4:215473:224302,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,XQABWAMMFXHNCN-UHFFFAOYSA-N
rxn:4:179057:224302,CCOc1ccc(F)c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1Cl,RECWFSJLEMYDLK-UHFFFAOYSA-N
rxn:3:50803:32416:119544,Cc1cccc(C(F)(F)C(C)NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c1,MQOVKGXEJRKBLU-UHFFFAOYSA-N
rxn:3:60580:2266:74826,C=CC[C@@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc(F)c(F)cc2F)nn1,WIAVQSJXFKJJPE-RKLCOFROSA-N
rxn:3:50803:32622:102957,O=C(NCC1(c2ccccc2)CCC1)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1,BXIYLEFYSDWROP-IBGZPJMESA-N
rxn:3:50803:6549:124692,C[C@H](CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1cccc2ccccc12,BNGGXFQBGHYMRW-LJQANCHMSA-N
rxn:3:50803:6549:77381,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3CC3c3ccc4c(c3)OCO4)cc2)nn1,SMEDIVNREYWLKU-UHFFFAOYSA-N
rxn:3:50803:23186:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)CC1,IGJCMOVKDCLRBK-FPOVZHCZSA-N
rxn:3:50803:3205:110741,CCC1(NC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,BEHIPAFMXOQTDY-UHFFFAOYSA-N
rxn:3:60338:2123:91016,CC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)Cc2ccccc21,PTHCECYNPHMHJP-UHFFFAOYSA-N
rxn:3:59820:9162:113646,CCONC(=O)c1cc(-n2cc(C[n+]3ccn4c(C)ccc4c3C)nn2)cc(C(F)(F)F)c1,WSCHKGWGDJGVJD-UHFFFAOYSA-O
rxn:3:60338:2123:82323,CCOc1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,HSAKBLFLHAJJJA-LFABVHOISA-N
rxn:3:60338:32416:80147,CC(C)CC1(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)CC1,VXAIRGUSLZNKHO-UHFFFAOYSA-N
rxn:3:60338:32416:75082,CC1(C#N)CC(c2cn(-c3cc(C(=O)NCC(Cc4ccccc4)C4CC4)ccc3C(F)(F)F)nn2)C1,AYOBCDMWGUJBOP-UHFFFAOYSA-N
rxn:3:60338:39496:89299,CC(C)(C)[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccc2c(c1)OCO2,LPJYTCDVYQRRGN-OLJAAXSCSA-N
rxn:3:60338:927:116486,CCOCC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)CC1,WRAUHCMLCQCVIS-UHFFFAOYSA-N
rxn:3:50803:32621:107813,CCC(CNC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1)c1ccccc1,BFFAEJURIDDCCK-UUSAFJCLSA-N
rxn:3:56120:39535:88237,O=C(NOC1CC1)c1cc(F)cc(C2CC2Cn2cc(C3(C4CC4)CC3)nn2)c1,UIOGXQZDHDLAQL-UHFFFAOYSA-N
rxn:3:60580:38590:75760,C=CC[C@@H](C(=O)NC(COC)C12CC(C1)C2)n1cc(-c2cc(F)cc(F)c2)nn1,NRRUJADPMFZPPT-JIXNNMQKSA-N
rxn:3:59820:2092:108176,CC(c1cn(-c2cc(C(=O)NC3(C)C(C)(C)CCC3(C)C)cc(C(F)(F)F)c2)nn1)C1CC1,GXEJZWKYDYOPCR-UHFFFAOYSA-N
rxn:3:59969:9306:134430,CC(C)c1cccc(OCC(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnn(C)c5)nn4)[C@@H]2C3)C(C)(C)C)c1,IZJVNVATHMLMTG-WSFLCJAUSA-N
rxn:3:50803:23188:86939,CC(C)(C)C(C)(F)CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,OUXXIINITNBHHZ-UHFFFAOYSA-N
rxn:3:60580:2990:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(F)c(C)cc2F)nn1,LURMTEUVVGENBG-JSOIOWGOSA-N
rxn:3:60338:8803:103106,C=CCCc1cn(-c2cc(C(=O)N[C@]3(C)C[C@H]3c3ccccc3)ccc2C(F)(F)F)nn1,SKCCEBIEUDGZPC-NZQKXSOJSA-N
rxn:3:50803:11968:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(CC3CC3)nn2)cc1,HYJZWPBJPKCLNO-UHFFFAOYSA-N
rxn:3:50803:23188:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,LJOFPSPDWNZWHF-GITCGBDTSA-N
rxn:3:50803:23188:69896,N#CC1(Cc2cn(-c3ccc(C(=O)NC[C@]4(c5ccccc5)C[C@H]4F)cc3)nn2)CC(F)(F)C1,UWPLBAOXKMUSCO-QPPBQGQZSA-N
rxn:3:60338:3864:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cnccc4F)nn3)c2)CC1,WSOUWBMJEGUIAP-UHFFFAOYSA-N
rxn:3:50803:23188:129710,COc1cccc(C2(CNC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)CC2)c1,OBWCAMPBLIMPNV-UHFFFAOYSA-N
rxn:3:60338:1533:87574,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)CC3)nn2)c1)c1ccco1,LDQRBIULQZLYOL-IBGZPJMESA-N
rxn:3:50803:23188:94777,CC(Cc1cc2ccccc2o1)NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,GELTYYUOZKOUAW-UHFFFAOYSA-N
rxn:3:60338:32621:109388,Cc1cccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-JGKWMGOWSA-N
rxn:3:56855:23797:88237,CC(C)(c1cn(CC2CC2c2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1)n1cccn1,MVESORBUBNVDPZ-UHFFFAOYSA-N
rxn:3:50803:2582:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(C3(CF)CC3)nn2)cc1,RUSBNYNSZJKVKW-UHFFFAOYSA-N
rxn:3:50803:23188:81269,CCc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,HTGAAJOQFRARBB-UHFFFAOYSA-N
rxn:3:50803:32083:76478,C=C1CC(c2cn(-c3ccc(C(=O)NCC(C)(C)c4ccccc4C)cc3)nn2)C1,BBKOFQQHBLTZTM-UHFFFAOYSA-N
rxn:3:60338:927:95130,Cc1ccccc1CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)CC1,WZAVBLDLOXUGOR-UHFFFAOYSA-N
rxn:2:74989:147151,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2ccnc(C)c2C)cc1C,SIKJMSJIYPLUDA-UHFFFAOYSA-N
rxn:2:89356:147265,COc1cccc2c1c(C(C)Nc1cccnc1-c1nnnn1CC(C)C)cn2C,YFEQAQCLCFMLFM-UHFFFAOYSA-N
rxn:2:127075:149417,CCCc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)nnn1CC,SYBLKZGRQIVVIC-UHFFFAOYSA-N
rxn:2:86497:149393,CCn1nnnc1-c1cccnc1NC(C)c1oc2c(C)cccc2c1C,JASYXEAUGSVCSC-UHFFFAOYSA-N
rxn:2:87543:146529,CCCn1nnnc1-c1cccnc1NC(C)c1ccc2ccccc2c1OCC1CC1,DZSBIALXJAMMOR-UHFFFAOYSA-N
rxn:2:137800:160081,CC(Nc1cccnc1-c1nnnn1C(C)C)c1cn(C)c2nccc(C3CC3)c12,VIDYDRBVICWLMX-UHFFFAOYSA-N
rxn:2:137800:170211,CC(C)n1nnnc1-c1ncccc1NC1c2ccccc2-c2ccc3ccccc3c21,WJKSGXJCNNDVPO-UHFFFAOYSA-N
rxn:2:141847:169297,Cc1cc(C)c(-c2ccc(C(Nn3cnnn3)C3CC3)cc2)cc1C,HPPJSKMSCYJLQF-UHFFFAOYSA-N
rxn:2:74989:169272,CCCCOc1c(C(C)Nc2cccnc2-c2nnnn2CCC)ccc2ccccc12,BFKWIMHSTNIOMD-UHFFFAOYSA-N
rxn:2:141733:158305,Cc1cccc(C)c1-c1ccc2c(c1)C(Nc1[nH]nc(C3CCC3)c1C)CCO2,QJAHZTAIHZJMKF-UHFFFAOYSA-N
rxn:2:135685:152271,CCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c(-c2ccc3nc(C)[nH]c3c2)c1,VGFISECQOICGDF-UHFFFAOYSA-N
rxn:2:170622:102617,Cc1cc(NC(c2c[nH]cn2)C(C)C)ccc1Oc1ccccc1C(C)C,RTEHVWPZDDDUGL-UHFFFAOYSA-N
rxn:2:126861:169750,Cc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,LBMJDSWYPUPAEQ-UHFFFAOYSA-N
rxn:2:87543:147265,CCCn1nnnc1-c1cccnc1NC(C)c1cn(C)c2cccc(OC)c12,HEWIGZVBGFCQDF-UHFFFAOYSA-N
rxn:2:74989:143340,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc(OC)c(C)c2)n(C)c1C,AEILAPIPXGEUQE-UHFFFAOYSA-N
rxn:2:105851:172253,Cn1c(NC2CCC(c3ccc(-c4ccc5[nH]ccc5c4)cc3)CC2)c(N=O)c(=O)n(C)c1=O,TWIOJJRWOJUKTC-UHFFFAOYSA-N
rxn:2:74989:85716,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2c(c1)N(CC)CCC2,SLDKYHFMRKTFKU-UHFFFAOYSA-N
rxn:2:73951:129459,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1OCC(C)C,RHBFMICEULNZRO-UHFFFAOYSA-N
rxn:2:72417:172047,CCn1nnnc1-c1ccncc1NC(C)c1ccc(-c2ccc(OC)c3ccccc23)cc1C,YHUWCNYTBYQJIP-UHFFFAOYSA-N
rxn:2:86497:163837,CCn1nnnc1-c1cccnc1NC(C)c1nc2cc(OC)ccc2n1C(C)C,NZKUMVJODUUCCY-UHFFFAOYSA-N
rxn:2:138879:172386,COc1cc(-c2ccnc(OC(C)(C)C)c2)ccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,MRPWEMDKVXILIJ-UHFFFAOYSA-N
rxn:2:103815:162062,CCc1c(C(C)(C)CC)n[nH]c1NC1CCCc2ccc(-c3cnn(C)c3)cc21,VZFLNHRJYXCCOD-UHFFFAOYSA-N
rxn:2:138879:158892,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2ccc(=O)n(CC)c2)c1,XMJYNEYRLGBVOI-UHFFFAOYSA-N
rxn:2:138879:133417,Cc1nc2c(NC(c3ccccc3)C3CC3(F)F)n[nH]c(=O)n2n1,AWYJZOWVBKDEPA-UHFFFAOYSA-N
rxn:2:74989:158325,CCCn1nnnc1-c1ncccc1NC1c2ccccc2-c2ccc(-c3cn4c(n3)CCC4)cc21,WPDFAMWKLDJMPS-UHFFFAOYSA-N
rxn:2:86497:160232,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)c2cccc(C(C)C)c2n1,VHZKGSQDXXFCTB-UHFFFAOYSA-N
rxn:2:160626:161340,COc1ccc(-c2cc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)no2)cc1OC,PTXBUXWOSKIGND-UHFFFAOYSA-N
rxn:2:126861:169152,COc1ccc(-c2ccc3c(c2)C(Nc2[nH]nc(C4CC4)c2C)CCC3)c(C)c1OC,IYPCHNXJQGQUMU-UHFFFAOYSA-N
rxn:2:74989:133545,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1CC(C)(C)C,VHZMGBUCQVFBOW-UHFFFAOYSA-N
rxn:2:72054:172608,Cc1ccc(-c2cccc3c2C(Nc2nnc(CC(C)C)cc2C)CC3)c(C)c1,QYHOIWLYBANWHE-UHFFFAOYSA-N
rxn:2:88719:158305,Cc1cccc(C)c1-c1ccc2c(c1)C(Nc1[nH]nc(C(C)C)c1C)CCO2,WVKCILLEHBRUEK-UHFFFAOYSA-N
rxn:2:72417:171574,CCn1nnnc1-c1ccncc1NC(C)c1cc(C)ccc1-c1ccc2ccn(C)c2c1,XEVNSEGRUWNGBY-UHFFFAOYSA-N
rxn:2:141733:166128,Cc1nn2cccnc2c1-c1ccc2c(c1)C(Nc1[nH]nc(C3CCC3)c1C)CC2,IEJOHFBBQSVFSX-UHFFFAOYSA-N
rxn:2:74989:166104,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4nc(C)[nH]c4n3)cc21,PLDYOKXIWJXZKB-UHFFFAOYSA-N
rxn:2:141733:152556,Cc1c(C2CCC2)n[nH]c1NC1COc2ccc(-c3ccc4[nH]ncc4c3C)cc21,PYKPMQHWJIDYNL-UHFFFAOYSA-N
rxn:2:69549:150438,CCc1c(C(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,YHQNEPGDGRDEBZ-UHFFFAOYSA-N
rxn:2:74989:170921,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc4c(C)c[nH]c4c3)cc21,RIXNBXPLYNATDD-UHFFFAOYSA-N
rxn:2:86497:155567,CCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c2c(C)c(C)oc12,OZXYTQSIBZAKSK-UHFFFAOYSA-N
rxn:2:74989:168015,CCCn1nnnc1-c1ncccc1NC1c2ccccc2-c2ccccc2C1(F)F,RVKIDZBHQSYUIA-UHFFFAOYSA-N
rxn:2:74989:115328,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1OCC1CC(C)C1,LTRJRMQWHRUBFL-UHFFFAOYSA-N
rxn:2:123678:163807,Cc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)noc1C(C)C,ZGTQZCRBNLNOKS-UHFFFAOYSA-N
rxn:2:87543:152107,CCCOc1c(C(C)Nc2ncccc2-c2nnnn2CCC)ccc2ccccc12,DKPCWVCGANWHHR-UHFFFAOYSA-N
rxn:2:116100:172239,COc1ccc2oc(-c3ccc4c(c3)CCC(Nc3c(N=O)c(=O)[nH]c(=O)n3OC)C4)cc2c1,REWRJZQWVPRYEE-UHFFFAOYSA-N
rxn:2:74989:147400,CCCn1nnnc1-c1ncccc1NC(C)c1cc(OC)ccc1-c1ccc2[nH]c(=O)[nH]c2c1,OJKLPKGSUBTSKP-UHFFFAOYSA-N
rxn:2:91355:155502,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3cc(C)c4c(cnn4C)c3)cc21,HWTUBAOXFGVRNT-UHFFFAOYSA-N
rxn:2:74376:163807,CCCc1c(C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,UMIIEIBHWQHPRI-UHFFFAOYSA-N
rxn:2:91355:168058,CCCn1nnnc1-c1ccncc1NC(C)c1ccc2c(c1)CCc1cc(OC)ccc1-2,OGPKTDWLPWNGCZ-UHFFFAOYSA-N
rxn:2:81212:124140,C[Si]1(C)CCC(Nc2nnn[n-]2)C1,YFMUWLWYFHBEEZ-UHFFFAOYSA-N
rxn:2:74989:162633,CCCn1nnnc1-c1ncccc1NC(C)c1c[nH]c2cccc(OCc3ccccc3)c12,ZYQAPFWQTDTVOH-UHFFFAOYSA-N
rxn:2:74989:169814,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(OC(C)(C)c2ccccc2)c1,MZTRZFYQGXEDHG-UHFFFAOYSA-N
rxn:2:74989:160232,CCCn1nnnc1-c1ncccc1NC(C)c1cc(C)c2cccc(C(C)C)c2n1,YPCBUWWBONTHJB-UHFFFAOYSA-N
rxn:2:157430:147232,COc1ccc2cc(-c3ccc4c(c3)CCC(Nc3c(N=O)c(=O)[nH]c(=O)n3Cc3ccco3)C4)[nH]c2c1,BXQHVVCOODPCLZ-UHFFFAOYSA-N
rxn:2:141733:169205,Cc1c(C2CCC2)n[nH]c1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,SJFYTLRQDMYRLV-UHFFFAOYSA-N
rxn:2:74989:164224,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2c[nH]c3ccccc23)oc1COC,QKQFYGWUVJDIAY-UHFFFAOYSA-N
rxn:2:91355:152271,CCCn1nnnc1-c1ccncc1NC(C)c1ccc(OC)c(-c2ccc3nc(C)[nH]c3c2)c1,MRHGWZRDHWOEPY-UHFFFAOYSA-N
rxn:2:137800:83450,COc1cccc(-c2ccco2)c1C(C)Nc1cccnc1-c1nnnn1C(C)C,BTWSLDKXSLIYJM-UHFFFAOYSA-N
rxn:2:141733:156086,Cc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3ncc4[nH]ccc4n3)cc21,WRIMYAOXGJJVFU-UHFFFAOYSA-N
rxn:2:74989:160703,CCCn1nnnc1-c1ncccc1NC(C)c1nc(-c2ccc3[nH]c(C)nc3c2)c[nH]1,UVEVXUNQVUAJDV-UHFFFAOYSA-N
rxn:2:91847:66477,CCc1cccc2c1C(Nc1[nH]nc(CC3CCCC3)c1C)CCC2,CGKRPCTXBZLXPF-UHFFFAOYSA-N
rxn:2:89356:165967,CCc1cccc2c(C)cc(C(C)Nc3cccnc3-c3nnnn3CC(C)C)nc12,IWCFDBBCSMVQPY-UHFFFAOYSA-N
rxn:2:135685:153870,CCc1ccc2oc(C(C)Nc3cccnc3-c3nnnn3CC)c(COC)c2c1,RVXLVQWSNWHVNM-UHFFFAOYSA-N
rxn:2:138879:171845,Cc1nc2c(NC(C)c3c(C)oc4ccc(OCc5ccccc5)cc34)n[nH]c(=O)n2n1,DHDOGGRDNRUMFX-UHFFFAOYSA-N
rxn:2:141733:169750,Cc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,DBUKZJHEWBXJQR-UHFFFAOYSA-N
rxn:2:138879:146321,Cc1nc2c(NC(C)c3c(C)cc(-c4cccn(C)c4=O)cc3C)n[nH]c(=O)n2n1,ZZYPPWAKNCEDTI-UHFFFAOYSA-N
rxn:2:125845:170001,CCOc1cc(C)c(-c2cccc(C(C)Nc3n[nH]c(=O)c(=O)[nH]3)c2C)cc1C,MGLMNNHECLZOAA-UHFFFAOYSA-N
rxn:2:157493:95843,COc1ccc([C@H]2CCC(Nc3ccc4c(c3)-n3nnnc3C3(CCC3)O4)C2)cc1,CHDGLXZVUNBWMZ-BHWOMJMDSA-N
rxn:2:125033:159262,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)C2CCC2)cc1-c1c[nH]c(C)n1,JRIJVAVXJMCRHJ-UHFFFAOYSA-N
rxn:2:72410:169750,CCC(C)(C)c1[nH]nc(NC2CCCc3ccc(-c4ccc5[nH]cnc5c4C)cc32)c1C,VKLVUDARTAQRNI-UHFFFAOYSA-N
rxn:2:74989:159241,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc3[nH]c(=O)[nH]c3c2)ccc1OC,SXLSPXSEXHEFTO-UHFFFAOYSA-N
rxn:2:137800:170771,CC(C)n1nnnc1-c1ncccc1NC1c2cccc3ccc4ccc5cccc1c5c4c23,UNTURTMKHCQYPD-UHFFFAOYSA-N
rxn:2:129990:168037,Cc1nn(C)c(C)c1-c1ccc2c(c1)C(Nc1[nH]nc(CC3CC3)c1C)CCC2,YCQYTVYMXAJNSE-UHFFFAOYSA-N
rxn:2:74989:161573,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1OCc1ccccc1C,APWWBXPZWWKIHK-UHFFFAOYSA-N
rxn:2:109375:162589,O=Nc1[nH]c(=O)[nH]c(=O)c1NC1CCc2cc(-c3ccc4c(c3)OCCCO4)ccc2C1,MTQAOOKUTKDUNO-UHFFFAOYSA-N
rxn:2:99137:169750,CCn1nnnc1-c1ccnc(NC2CCCc3ccc(-c4ccc5[nH]cnc5c4C)cc32)c1,GVYFDUJQUQYDBH-UHFFFAOYSA-N
rxn:2:72417:169739,CCOc1ccc(-c2ccc(C(C)Nc3cnccc3-c3nnnn3CC)c(C)c2)cc1C,LALXOGIAOIWZRV-UHFFFAOYSA-N
rxn:2:153842:89884,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCOc3c(C(C)C)cccc32)cc1,BMTSWWLULXMFML-UHFFFAOYSA-N
rxn:2:110963:163807,CCc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)nnn1CC,PQVSYCIYQLFLML-UHFFFAOYSA-N
rxn:2:87543:122335,CCCn1nnnc1-c1cccnc1NC(C)c1cc(OC)c(OC)cc1C,HUFKNFOWQYCSGU-UHFFFAOYSA-N
rxn:2:86497:116131,CCCOc1c(C)cc(C(C)Nc2ncccc2-c2nnnn2CC)cc1C,RQRRPFOSCBQBBS-UHFFFAOYSA-N
rxn:2:121000:110576,CCC(C)(C)C(Nc1[nH]nc(C2CCCCCC2)c1C)c1ccccc1,SFRFIQXNSHZVNO-UHFFFAOYSA-N
rxn:2:87543:171087,CCCc1oc(-c2ccc(OC)c(C)c2)cc1C(C)Nc1ncccc1-c1nnnn1CCC,IKERSBOATCPFHU-UHFFFAOYSA-N
rxn:2:140657:147263,Cc1cc(C(C)Nc2ncc3cc[nH]c3n2)ccc1-c1ccc2c(=O)[nH]ncc2c1,OBHCMPJIEZATLH-UHFFFAOYSA-N
rxn:2:89356:107281,CCCOc1c(C)cccc1C(C)Nc1cccnc1-c1nnnn1CC(C)C,JRGFJAQNKCWWRK-UHFFFAOYSA-N
rxn:2:164149:83289,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc3[nH]ncc3c2)cc1C,CEXMUEAXONUTGX-UHFFFAOYSA-N
rxn:2:68063:173094,CCn1c(NC(C)c2cccc(-c3cccc(C(C)C)c3)c2OC)n[nH]c1=O,FUYODXPENQQEPB-UHFFFAOYSA-N
rxn:2:87543:139868,CCCn1nnnc1-c1cccnc1NC(C)c1cc(C)c(OC)c(OC)c1,GJJATXJBESKGSQ-UHFFFAOYSA-N
rxn:2:86497:170957,CCn1nnnc1-c1cccnc1NC(C)c1cc(-c2cccc(OC)c2)oc1C(C)C,BTNAMDRZMGGFAC-UHFFFAOYSA-N
rxn:2:141733:156925,Cc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,XKULLJOGIKRYKK-UHFFFAOYSA-N
rxn:2:89356:169947,COc1ccc2c3c(cccc13)C(Nc1cccnc1-c1nnnn1CC(C)C)c1ccccc1-2,BEMXORYUCRRZAH-UHFFFAOYSA-N
rxn:2:86497:153400,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)ccc1-c1ccc2nccn2c1,JOZXKTAVWAVIRG-UHFFFAOYSA-N
rxn:2:138879:169867,COc1c(-c2cccc3[nH]ccc23)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,ITXCBBODNYCROR-UHFFFAOYSA-N
rxn:2:126635:163807,CCc1nnc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)n1C,LTHQDALKRGQHQE-UHFFFAOYSA-N
rxn:2:112676:169205,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C2CC2)CC3)ccc2cc[nH]c12,QBDRAPMCAONKBJ-UHFFFAOYSA-N
rxn:2:160626:162922,COc1ccc(-c2cc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)c(C)[nH]2)c(C)c1C,VLGGBOKSDOVOCH-UHFFFAOYSA-N
rxn:2:138879:147494,COc1ccc(-c2ccc3oc(=O)c(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)cc3c2)cn1,ISYFLBVJIJPSFK-UHFFFAOYSA-N
rxn:2:137210:159114,COc1ccc(C)cc1-n1cc(C(C)Nc2n[nH]c(=O)c3[nH]ncc23)c(=O)cc1C,RBARMUXGDZLESP-UHFFFAOYSA-N
rxn:2:164149:114103,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3c[nH]nc3C)cc2)cc1C,UCQXLKIHBYOQOO-UHFFFAOYSA-N
rxn:2:98709:156284,CCCc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,SENTUPIVUNMKMQ-UHFFFAOYSA-N
rxn:2:68063:172821,CCCOc1ccccc1-c1ccc(C(C)Nc2n[nH]c(=O)n2CC)cc1C,VINTVRCAJYKZPP-UHFFFAOYSA-N
rxn:2:88844:158141,CCCn1[nH]c(=O)cc1NC(CC)c1cc2c(C)cc(=O)oc2c(C)c1OC,NOGYXWHWWRXCPX-UHFFFAOYSA-N
rxn:2:132718:170081,Cc1ccc(-c2ccc3n[nH]c(C)c3c2)c(C(C)Nc2ncccc2-c2nnnn2C(C)C)c1,VZRWFJYBDBPTMO-UHFFFAOYSA-N
rxn:2:166916:133066,CCC(Nc1c(N=O)c(=O)[nH]c2ncnn12)c1ccc(OC)c(OC)c1OC,IGRUXHSONINIRB-UHFFFAOYSA-N
rxn:2:74989:80013,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1OC1CCC1,PTXVQFVILAVBTE-UHFFFAOYSA-N
rxn:2:138879:166376,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1c[nH]c2ccncc12,MHNTVJVQEYBVJH-UHFFFAOYSA-N
rxn:2:138879:144117,Cc1nc2c(NC(C)c3ccc(C)c(-c4cnn(C5CCOC5)c4)c3)n[nH]c(=O)n2n1,YFGHVHOMZCJQNF-UHFFFAOYSA-N
rxn:2:138879:161882,COc1ccc2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2c1-c1ccnn1C,STFHZGOHDHZCHY-UHFFFAOYSA-N
rxn:2:147486:167711,CCn1nccc1-c1ccc2oc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2c1,ANYCKUHAYGHFAC-UHFFFAOYSA-N
rxn:2:160626:165778,COc1ccc(C(C)Nc2ccc3c(c2)[nH]c(=O)n3C2CC2)cc1-c1cn(C)cn1,JMVUMFPFYFKGGV-UHFFFAOYSA-N
rxn:2:87213:156270,CCc1c(C(C)CC)n[nH]c1NC1c2c(C)cccc2-c2cccc(C)c21,FNSCBPKXEIGCRJ-UHFFFAOYSA-N
rxn:2:137800:170081,Cc1ccc(-c2ccc3n[nH]c(C)c3c2)c(C(C)Nc2cccnc2-c2nnnn2C(C)C)c1,SOGOEUHFDGMQRL-UHFFFAOYSA-N
rxn:2:92749:124140,C[Si]1(C)CCC(Nc2nnn[nH]2)C1,UPQCQLOSSYUPIL-UHFFFAOYSA-N
rxn:2:74989:143462,CCCOc1cccc2c(C)c(C(C)Nc3cccnc3-c3nnnn3CCC)oc12,GMMZUNJEQQZYEP-UHFFFAOYSA-N
rxn:2:135685:136791,CCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c2c1CCCC2,PPHLBIIPLYYETH-UHFFFAOYSA-N
rxn:2:126861:170766,Cc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3ccc4cc[nH]c4c3)cc21,NLPNEPCKGOIAFQ-UHFFFAOYSA-N
rxn:2:109483:155178,CC(C)Cn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4c(c3)[nH]c(=O)n4C)cc21,ZGFYOXWOVWBTQT-UHFFFAOYSA-N
rxn:2:135685:68469,CCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OCCOC,GQXOAHXHGYFPJO-UHFFFAOYSA-N
rxn:2:160626:144917,Cc1ccc(-c2ccc3c(c2)C(Nc2ccc4c(c2)[nH]c(=O)n4C2CC2)CCO3)nc1,YPRROIVGAIDQFS-UHFFFAOYSA-N
rxn:2:74989:169969,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3cc(OC)c4cc[nH]c4c3)cc21,TWTGOEFZYZTTDA-UHFFFAOYSA-N
rxn:2:157493:137724,CC1(C)Cc2ccccc2C1Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,JUKGUTOFANPMFY-UHFFFAOYSA-N
rxn:2:88719:150438,Cc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,PCJADQQVTWLNBJ-UHFFFAOYSA-N
rxn:2:86497:172174,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)ccc1-c1ccc2c(cnn2CC)c1,GSNIBGSYRSCTSN-UHFFFAOYSA-N
rxn:2:147486:134483,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCc2cccc(C(C)C)c21,BSKPOMWPYNYRIT-UHFFFAOYSA-N
rxn:3:60582:38890:66732,C=CC[C@H](C(=O)N[C@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2F)nn1,VYVKDQCWQBJNSX-ZYFOBHMOSA-N
rxn:3:60338:28725:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)c1,MQMWSBXPNYEZGU-IZAXUBKRSA-N
rxn:3:59820:39087:114633,O=C(N[C@@H](CC1CC1)c1ccco1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,CUYCTORPQIFKSB-SFHVURJKSA-N
rxn:3:60338:2123:123266,O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-ZDZADGERSA-N
rxn:3:50803:6549:138700,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3(c4cccc5ccccc45)CC3)cc2)nn1,AGBOUHKGEYFTIH-UHFFFAOYSA-N
rxn:3:60338:32622:133983,Cc1cccc(C(CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c1,TUXNMPCBUBFOLX-AIBWNMTMSA-N
rxn:3:60338:32622:111135,O=C(N[C@@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,XLEASHBPTDLSAG-HFZDXXHNSA-N
rxn:3:50803:1728:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(C3CC(F)(F)C3)nn2)cc1,WWSAPCNGRKEECF-UHFFFAOYSA-N
rxn:3:60638:31185:131980,Cc1cc(-n2cc(-c3ccnc(F)c3F)nn2)ccc1C(=O)NCC1(c2ccccc2C)CC1,KVBPBUGTDWYGTJ-UHFFFAOYSA-N
rxn:3:50803:2690:135366,CC(C)C(CNC(=O)c1ccc(-n2cc(C3(C(C)(F)F)CC3)nn2)cc1)c1ccccc1,GHYDLHODQWSIQR-UHFFFAOYSA-N
rxn:3:56474:1179:69103,Cn1cccc1-c1cn(CC2CC2c2cc(F)c(C(=O)NC3(C4CC5CCC4C5)CC3)c(F)c2)nn1,TXXXALDLXFEKKP-UHFFFAOYSA-N
rxn:3:59820:2758:139505,CCC(CNC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1)c1ccccc1C,FHMZGAUEKBUQCQ-UHFFFAOYSA-N
rxn:3:47746:39535:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4(C5CC5)CC4)nn3)c(F)cc2c1=O,LRXXHHVDAJWIHL-UHFFFAOYSA-N
rxn:3:59937:6378:137857,CCc1cc(-c2cn(C3CCC4(C(=O)NC(c5ccco5)C5CCCCCC5)CC34)nn2)ncn1,OPCYNADGXSHVAJ-UHFFFAOYSA-N
rxn:3:60338:6155:119552,COc1ccc(C(CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c(C)c1C,ROMQMPGWBJHXOO-UHFFFAOYSA-N
rxn:3:60338:32621:81773,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)C1(c2ccccc2)CC1,KBAXHNKAWSZPBK-FUHWJXTLSA-N
rxn:3:60338:2123:131034,Cc1ccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCC2)c(C)c1,HKNOOGOKWOFCSE-KUXBLMNESA-N
rxn:3:51422:17876:88237,O=C(NOC1CC1)c1ccc(C2C(Cn3cc(-c4nccn4C4CCCC4)nn3)C2(F)F)c(C(F)(F)F)c1,KFSQRCFLPUDTIL-UHFFFAOYSA-N
rxn:3:60338:32416:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,RSGLFZFYDUADGW-UHFFFAOYSA-N
rxn:5:195077:223248:227821,CCc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1[N+](=O)[O-],ZFSQCNWBHWDHQA-UHFFFAOYSA-N
rxn:5:191765:223248:226826,COc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c([N+](=O)[O-])c1,ODIREIVAAJPNNM-UHFFFAOYSA-N
rxn:5:199082:223456:227108,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C2CCC2)ccc1F,JTJKAAKHQKJJED-UHFFFAOYSA-N
rxn:5:195077:223248:227074,CCOc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1[N+](=O)[O-],MHPIQEUOCBELNL-UHFFFAOYSA-N
rxn:5:198920:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc3cc[nH]c3c2C)c(F)c(C(F)(F)F)c1,KTDLSUVIUQZUGB-UHFFFAOYSA-N
rxn:5:177188:223248:226826,CCOC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1C,XTSLDSJIIXFOCN-UHFFFAOYSA-N
rxn:5:195467:228204:223248,Cc1cc(C#N)c(F)c(-c2c(C)cc(C#N)cc2-c2cnc3[nH]c(=O)ccc3c2)c1,IGTCXAYSKNGMDM-UHFFFAOYSA-N
rxn:5:196765:228666:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc2ocnc2c1,FTFCVMJFJCEVGR-UHFFFAOYSA-N
rxn:5:178616:226181:228159,CCOc1cc(-c2oc(C(=O)OC)cc2-c2ccc(C3=CCCCC3)nc2)ccc1F,FTQGZLIVHVOROV-UHFFFAOYSA-N
rxn:5:181406:223248:226826,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1C,ZVJJEKHXTDTGAI-UHFFFAOYSA-N
rxn:5:196412:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(-c3cnco3)c2C)c(F)c(C(F)(F)F)c1,FJRSEZWYNRTLFU-UHFFFAOYSA-N
rxn:5:181406:223248:228204,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C#N)c2F)c1C,PAUGKRDGCCINMB-UHFFFAOYSA-N
rxn:5:198248:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccnc2C)c(F)c(C(F)(F)F)c1,FXLOZGYBQHOGTK-UHFFFAOYSA-N
rxn:5:194947:223248:227664,Cc1cc(-c2c(C#N)cccc2-c2cnc3[nH]c(=O)ccc3c2)cc(C(F)(F)F)c1,BRNXGAFMTFAARL-UHFFFAOYSA-N
rxn:5:194947:223248:228204,Cc1cc(C#N)c(F)c(-c2c(C#N)cccc2-c2cnc3[nH]c(=O)ccc3c2)c1,ADTAIOYKZSNFTH-UHFFFAOYSA-N
rxn:5:180883:223248:228204,C#Cc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C#N)c1F,YEGJYUIOHHADST-UHFFFAOYSA-N
rxn:5:191767:223248:226826,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1[N+](=O)[O-],GHTXFDHBOFHXQM-UHFFFAOYSA-N
rxn:5:180875:223248:226826,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1,BYFOKBASSDFRRB-UHFFFAOYSA-N
rxn:5:179197:223456:227107,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CC2)c(F)c(C2CC2)c1,RQDVFXVALNRQJM-UHFFFAOYSA-N
rxn:5:196412:223248:228839,Cc1cc(F)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(-c3cnco3)c2C)c1F,OMEYCTJIPYHZKG-UHFFFAOYSA-N
rxn:5:180883:223248:226826,C#Cc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C(F)(F)F)c1F,GIUZCXIFQTWBPX-UHFFFAOYSA-N
rxn:4:211441:227445,Clc1ncc(-c2ccc3c(Cl)n[nH]c3c2)cc1C1CCC1,AVNDCGRZMUIVKV-UHFFFAOYSA-N
rxn:4:214418:226545,CCCOc1c(Cl)ccc(-c2ncc(C(=O)OCC)nn2)c1F,CSSCCPXSEGUXCB-UHFFFAOYSA-N
rxn:4:220837:227586,CCOc1ccc(Cl)c(-c2c[nH]c3ncnc(C#N)c23)c1F,NOJSIORTKBMWDE-UHFFFAOYSA-N
rxn:4:208874:228422,COc1c(Cl)ccc(F)c1-c1c(C)nc(Cl)c([N+](=O)[O-])c1C,JBPWNSOGHIFHLJ-UHFFFAOYSA-N
rxn:4:188744:227114,COc1cc(-c2cc(C3CC3)cc(C)c2Cl)ccc1C=C[N+](=O)[O-],LURBMOIGDNAXHI-UHFFFAOYSA-N
rxn:4:189208:227742,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1Cl,DUXAVKWKVWRMCP-UHFFFAOYSA-N
rxn:4:211646:227445,Fc1cc(-c2cnc(Cl)c(C3CCC3)c2)cc2[nH]nc(Cl)c12,NFDPMWHHYDISPA-UHFFFAOYSA-N
rxn:4:188183:228380,N#Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2OC(F)F)c(F)c1Cl,GGEXEZSJDXFEBG-UHFFFAOYSA-N
rxn:4:204345:228249,CCOC(=O)c1cnc2cc(-c3cc(C)c(OC)c(Cl)c3)cnc2c1Cl,KNHWBAWFXBPBHV-UHFFFAOYSA-N
rxn:4:181867:227578,COc1cc(OC)c(-c2ccc([Si](C)(C)C)c(F)c2F)cc1Cl,CXAPFOKKWQIQPO-UHFFFAOYSA-N
rxn:4:208160:226595,CC(C)Oc1c(Cl)ccc(-c2ccc(Cl)c([N+](=O)[O-])n2)c1F,SFWYDKMFUADKLX-UHFFFAOYSA-N
rxn:4:188249:226340,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1cc(C#N)cc(C2CC2)c1Cl,YFZCSMSNQVDRQV-UHFFFAOYSA-N
rxn:4:192233:223366,FC(F)(F)c1cnc(-c2cc(Cl)c3cn[nH]c3c2)cc1C1CC1,JQJPJAYKWXPKHR-UHFFFAOYSA-N
rxn:4:208320:228418,COc1c(F)cc(-c2cc(C)c(C#N)nc2Cl)cc1Cl,YLDUNEJZYRMVIO-UHFFFAOYSA-N
rxn:4:194067:224256,C#CCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(C(=O)N4CCCCC4C)c3)ccc21,XLSDWRTWSPMSGQ-UHFFFAOYSA-N
rxn:4:201230:227798,CCOC(=O)c1cnc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C#N)c1,NJWVFORDTHWFAP-UHFFFAOYSA-N
rxn:4:181853:222400,CC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(Cl)c1,MILSSDVOOXGKDT-UHFFFAOYSA-N
rxn:4:210294:226154,COc1cc(C(C)(C)C)ccc1-c1cc(F)c2c(Cl)nccc2c1[N+](=O)[O-],NNVKJJNUXDYEGC-UHFFFAOYSA-N
rxn:4:188972:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cccc(OC(C)C)c1[N+](=O)[O-],KHVWZWVACWRENS-UHFFFAOYSA-N
rxn:4:211646:228237,CC(C)c1cc(-c2cc(F)c3c(Cl)n[nH]c3c2)cnc1Cl,LOSNCINNVXNUGX-UHFFFAOYSA-N
rxn:4:188744:228952,COc1cc(-c2ccc(F)c(Cl)c2F)ccc1C=C[N+](=O)[O-],HAYFMNZAHYGUMP-UHFFFAOYSA-N
rxn:4:181870:226043,COc1c(F)cc(Cl)c(-c2ccc(F)c([Si](C)(C)C)c2Cl)c1[N+](=O)[O-],IQFMHFJCIDKQME-UHFFFAOYSA-N
rxn:4:210271:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc([N+](=O)[O-])c2cc(Cl)ncc12,XGBDITWTSBYAKA-UHFFFAOYSA-N
rxn:4:208800:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(C3CCC3)c(F)n2)c1F,DUQBWORWFVCKLO-UHFFFAOYSA-N
rxn:4:218220:226356,COc1cc(-c2cc3[nH]n[n+]([O-])c3cc2F)c(Cl)cc1C1CC1,XUXXBHMCXBCFOW-UHFFFAOYSA-N
rxn:4:192566:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)cc(C3(C#N)CCC3)c2)c1F,PPBBODXXLHBLMU-UHFFFAOYSA-N
rxn:4:191781:223386,COc1ccc(F)c(-c2cc(/C=N/O)ccc2Cl)c1[N+](=O)[O-],FWWJRWMNTDZBKB-REZTVBANSA-N
rxn:4:210458:227981,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(C2CC2)cc1Cl,QAVHYFRUKILQSW-UHFFFAOYSA-N
rxn:4:217478:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)c1Cl,UEPLATOQEFIFKU-UHFFFAOYSA-N
rxn:5:196412:223248:228833,Cc1ccc(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(-c3cnco3)c2C)c1F,MJRFCIRIDHBDEW-UHFFFAOYSA-N
rxn:5:199063:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc3cccnc3c2C)c(F)c(C(F)(F)F)c1,VWRQEOWPSQPCAP-UHFFFAOYSA-N
rxn:5:182891:223375:227827,Cc1ccc(C2CC2)cc1C1CCc2c(-c3cc(F)cc4[nH]ncc34)cccc21,DFJWIJAKWMHDOF-UHFFFAOYSA-N
rxn:5:197412:225514:223456,COc1cccc2c(-c3cccc4c3OCC3(CC3)CO4)cnc(-c3ccc(=O)[nH]n3)c12,GASINPYSTRUDCD-UHFFFAOYSA-N
rxn:5:180877:223248:226826,C#Cc1ccc(-c2cc(C)cc(C(F)(F)F)c2F)c(-c2cnc3[nH]c(=O)ccc3c2)c1,NPDZQPLGCKWPJJ-UHFFFAOYSA-N
rxn:5:181957:223331:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc(F)c3[nH]ccc3c2)cc1,OKCNNTCGBRENSL-UHFFFAOYSA-N
rxn:5:195077:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])c1,JPFZITSJKPVCNK-UHFFFAOYSA-N
rxn:5:188409:227035:223456,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#CCON)cc(C2CC2)c1,YEQNIYFEKSQEQC-UHFFFAOYSA-N
rxn:5:183190:225974:223456,Cc1nnc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CC(C)(C)C4=O)cc2F)o1,UUZVOMRBVGUADG-UHFFFAOYSA-N
rxn:5:195088:223248:226826,Cc1cc(-c2cc([N+](=O)[O-])ccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,NYTFXBCKNZAKFR-UHFFFAOYSA-N
rxn:5:195077:223248:226766,Cc1ccc(OC(F)(F)F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])c1,BPRREZFZVGXCHF-UHFFFAOYSA-N
rxn:5:182891:223375:227978,CC(C)c1ccc(F)c(C2CCc3c(-c4cc(F)cc5[nH]ncc45)cccc32)c1,HXJWGNOAYRWCGX-UHFFFAOYSA-N
rxn:5:195796:223248:226826,COc1ncc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1C,RHLYYEYBFFRPKE-UHFFFAOYSA-N
rxn:5:182653:227447:223456,O=c1ccc(-c2cccc3c(-c4c(F)ccc(C5CC5)c4F)coc23)n[nH]1,VGUPAIGHHDGBKA-UHFFFAOYSA-N
rxn:5:181406:223248:228259,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(OC)c2F)c1C,DIYRREJWFKKKAV-UHFFFAOYSA-N
rxn:5:181432:228204:223248,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2C2CC2)c1,FSMZQFPVPODVPK-UHFFFAOYSA-N
rxn:5:194948:223248:226826,Cc1cc(-c2cc(C#N)ccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,UOYIKDHKWNOVEA-UHFFFAOYSA-N
rxn:5:195609:228204:223248,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(C)cc2[N+](=O)[O-])c1,KOVDYOZPTLQETP-UHFFFAOYSA-N
rxn:5:191918:223248:228204,CCc1cc(C#N)c(-c2cc(C)cc(C#N)c2F)c(-c2cnc3[nH]c(=O)ccc3c2)c1,QCZKJJUYZRSINL-UHFFFAOYSA-N
rxn:5:182891:223369:228520,Cc1cc(C)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)cc1C,FRLOPWZXPPEODA-UHFFFAOYSA-N
rxn:5:192565:223234:227115,Cc1cc(-c2cc(-c3ccc(-c4ncc[nH]4)cc3)ccc2C2(C#N)CCC2)c(F)cc1C1CC1,RBYODDAYWCUGRM-UHFFFAOYSA-N
rxn:5:182506:223248:226826,Cc1cc(-c2c(C)cccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,AZRIEMVFLRJARY-UHFFFAOYSA-N
rxn:5:191694:223248:226826,Cc1cc(-c2cc(CON)ccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,RHSGPSIXUHYZOG-UHFFFAOYSA-N
rxn:5:198750:227076:223456,CCC(C)c1ccc(F)c(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c1,PPBLGCXUUKGLTN-UHFFFAOYSA-N
rxn:5:195608:223248:226826,Cc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c([N+](=O)[O-])c1,XMVICJIPPZPCBH-UHFFFAOYSA-N
rxn:5:196765:228665:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc2ncoc2c1,YHVPQSJDKOANAX-UHFFFAOYSA-N
rxn:5:181428:223456:226420,COc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1ccc(F)c(N2CCCC2)c1,HLGOXSMFFXTXPV-UHFFFAOYSA-N
rxn:5:181737:228395:223456,COc1cc(F)c(F)cc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,NSRJZOPCLPSPAT-UHFFFAOYSA-N
rxn:5:191336:223456:226926,Cc1cc(C(C)(C)C)ccc1-c1cc(CC#N)cc(-c2ccc(=O)[nH]n2)c1,DLJVZSMYOZNOHT-UHFFFAOYSA-N
rxn:5:198621:223315:223373,Cc1ccc2[nH]ncc2c1-c1cccc2c(-c3c(F)ccc4[nH]ncc34)ccnc12,IBAZXRBUPMKXLM-UHFFFAOYSA-N
rxn:5:182891:223456:227113,Cc1cc(F)c(C2CC2)cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,SHWWGJGQMMFNHZ-UHFFFAOYSA-N
rxn:5:199272:227034:223243,COc1cc2cn[nH]c2cc1-c1cc(C)nc2c(-c3c(C#N)cccc3C3CC3)cc(C)cc12,FGWLBRQQEAMZGK-UHFFFAOYSA-N
rxn:5:180874:226441:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCCC2)cc1F,OXRVANWCPITGGR-UHFFFAOYSA-N
rxn:5:181194:228204:223248,Cc1cc(C#N)c(F)c(-c2cc(C3CO3)ccc2-c2cnc3[nH]c(=O)ccc3c2)c1,HKUKIPJFWPDUTB-UHFFFAOYSA-N
rxn:5:182737:228204:223248,Cc1cc(C#N)c(F)c(-c2cc3c(cc2-c2cnc4[nH]c(=O)ccc4c2)CCO3)c1,CLFBJTJKZSEOLZ-UHFFFAOYSA-N
rxn:3:60580:881:140180,C=CC[C@@H](C(=O)NC1C2C3CCC(C3)C12)n1cc(-c2cc(C)cc(F)c2)nn1,MIDDFHBODXGJLN-FTCBXKRYSA-N
rxn:3:60338:32621:124094,CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)C1CCCCC1,VKIGFAMKTSFVBT-DUSLRRAJSA-N
rxn:3:50803:23186:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,AXBVSHQJNLKVPJ-ICSRJNTNSA-N
rxn:3:60582:881:103361,C=CC[C@H](C(=O)NC1(C2CC(F)(F)C2)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,LZBXGEWLCWCSMY-GOSISDBHSA-N
rxn:3:50803:11968:139092,Cc1cccc(C(F)(F)C(C)NC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)c1C,XFIGTVQMKAEZQX-UHFFFAOYSA-N
rxn:3:50803:23188:100376,N#CC1(Cc2cn(-c3ccc(C(=O)NCC(F)(F)c4cccc5ccccc45)cc3)nn2)CC(F)(F)C1,QQCSSXDTXAZGKV-UHFFFAOYSA-N
rxn:3:60580:2538:133847,C=CC[C@@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(F)ccc2C)nn1,RDAZZFBDMYQOSQ-JSOIOWGOSA-N
rxn:3:50803:23188:137637,N#CC1(Cc2cn(-c3ccc(C(=O)NCC(F)(F)c4ccc5c(c4)CC5)cc3)nn2)CC(F)(F)C1,GESFSIVWTLISGC-UHFFFAOYSA-N
rxn:3:50803:23188:68907,N#CC1(Cc2cn(-c3ccc(C(=O)N[C@@H]4CCC[C@H]4c4ccccc4)cc3)nn2)CC(F)(F)C1,FGGPGVADJMISLG-XZOQPEGZSA-N
rxn:3:60338:11968:127283,Cc1cccc2c1CCC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,FZSDKHYGXLMNRG-QFIPXVFZSA-N
rxn:3:50803:23188:74225,Cc1ccc([C@H](C)NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1C,OLPBOIPRLWGOPB-SFHVURJKSA-N
rxn:3:50803:23188:139442,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1C,ZYIPBNDYHCSCGK-UHFFFAOYSA-N
rxn:3:41420:31762:142033,CONC(=O)c1ccc(C=CCn2cc(-c3cncn3C(C)C)nn2)c(C(F)(F)F)c1,ORSGWRVAEZSEFD-UHFFFAOYSA-N
rxn:3:50803:32622:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc([C@H]4CCC(F)(F)C4)nn3)cc2)CC1,MPTJSRXEYHKYOI-IBGZPJMESA-N
rxn:3:60338:38940:91645,CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1)c1ccc2c(c1)CCO2,HXORLBPZAZTAEW-HSZRJFAPSA-N
rxn:3:50803:23186:111056,C[C@]1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)C[C@H]1c1ccccc1,OZCGRDAWRIJNKE-SODVOOIJSA-N
rxn:3:60580:38256:93076,C=CC[C@@H](C(=O)NC(C)C(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2)nn1,WNPHLVAQXCSGFN-JDOQCHFPSA-N
rxn:3:50803:23186:83366,Cc1cccc(CCC(C)NC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)c1,WAEXSMCLMAZAML-FYQYPFLCSA-N
rxn:3:50803:6355:106990,CCC(F)(CNC(=O)c1ccc(-n2cc(-c3cc(C)c(F)cn3)nn2)cc1)c1ccccc1,DSCDSGXJVSWDGP-UHFFFAOYSA-N
rxn:3:50803:12191:108305,COc1ccc(CCNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)c(C)c1,BDDTVMZHDXRGBF-FCHUYYIVSA-N
rxn:3:59820:39087:121392,CC1CC(CNC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)(c2ccccc2)C1,FAATUOMKYAFNOQ-UHFFFAOYSA-N
rxn:3:59820:2758:101750,Cc1cccc(C(C)CCNC(=O)c2cc(-n3cc(CC(F)F)nn3)cc(C(F)(F)F)c2)c1,CCBVDOSIHOZPSW-UHFFFAOYSA-N
rxn:3:60338:31361:72963,CCCC(C)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C#N)C3)nn2)c1)c1ccccc1C,DNRJOORIMXHAAF-UHFFFAOYSA-N
rxn:3:60338:12099:132387,CCCc1cn(-c2cc(C(=O)NC(C)Cc3ccc4occc4c3)ccc2C(F)(F)F)nn1,DPDKAXLKWQJRDN-UHFFFAOYSA-N
rxn:3:59820:12191:78789,O=C(NC12CCC3CC(CC(C3)C1)C2)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,VXUJNOWZEXTMIJ-CMHRMRHESA-N
rxn:3:50803:3205:73472,CC1CC1(CNC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1ccccc1,LDQBRICEDNZGAG-UHFFFAOYSA-N
rxn:3:50803:23188:115871,CCc1ccc(C(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,NKNBOEWNACQKSE-UHFFFAOYSA-N
rxn:3:50803:3846:75122,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)CCC1,FMUYEQIPAATRTO-UHFFFAOYSA-N
rxn:3:60638:927:125000,Cc1ccccc1CC(NC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1C)C(C)(C)C,QKEUZPVJCMWHHS-UHFFFAOYSA-N
rxn:3:60338:2123:68907,O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-IZOREMLJSA-N
rxn:3:60338:6155:78650,CCC(C)(C)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1ccc(OC)c(C)c1,XVFLZEDMDURWSU-UHFFFAOYSA-N
rxn:3:60338:12191:133983,Cc1cccc(C(CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)c1,RBELBYRCVYQFJB-PDOMDSBESA-N
rxn:3:50803:32622:133684,CC(C)(CNC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1)c1ccccc1,OCOQKDRZTQYKEE-SFHVURJKSA-N
rxn:3:60338:2123:97347,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)C1CC(C)(C)C1,RPRFMXNGGNMIFG-AFYYWNPRSA-N
rxn:3:60338:32622:123266,O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-ZJOUEHCJSA-N
rxn:3:59820:6155:119552,COc1ccc(C(CC(C)(C)C)NC(=O)c2cc(-n3cc(-c4nnn(C)n4)nn3)cc(C(F)(F)F)c2)c(C)c1C,PKOLKBBGPFYOHK-UHFFFAOYSA-N
rxn:3:50803:2758:86939,CC(C)(C)C(C)(F)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,VNTZMEZECHJABQ-UHFFFAOYSA-N
rxn:3:60338:709:152824,CC=Cc1cn(-c2cc(C(=O)NCC3(c4oc5ccccc5c4C)CC3)ccc2C(F)(F)F)nn1,APMPXMGCVHEZDC-UHFFFAOYSA-N
rxn:3:49156:511:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(F)ccc2C(F)(F)F)nn1,UAMQQQPVQXBENV-UHFFFAOYSA-N
rxn:3:49156:38272:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,UHJMBBWKFDPLCR-UHFFFAOYSA-N
rxn:2:101925:169205,CCCc1nnc2c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)nccn12,HXAOCEDQHWJFJR-UHFFFAOYSA-N
rxn:2:112676:171527,Cc1cc(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C2CC2)CCC3)cc2[nH]cnc12,CTLNBWZZCLQBPE-UHFFFAOYSA-N
rxn:2:147473:131807,CCc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cn[nH]c3)c2)cc1,RKQHRGYVOFJBCN-UHFFFAOYSA-N
rxn:2:114506:100382,Cc1ccc(C(C)C)cc1C(C)Nc1cc(=O)[nH][nH]1,LVFAFLJDTFPMSX-UHFFFAOYSA-N
rxn:2:72417:158932,CCn1nnnc1-c1ccncc1NC(C)c1ccc(-c2ccc3c(cnn3C)c2C)cc1OC,IQJOFKRVRYDEJR-UHFFFAOYSA-N
rxn:2:130925:169750,Cc1ccn2c(C(C)C)nnc2c1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,PKIXPVDXNMQVKW-UHFFFAOYSA-N
rxn:2:126861:172994,Cc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3cccc4[nH]ccc34)cc21,YYJLYQPZIJDEGA-UHFFFAOYSA-N
rxn:2:139863:162835,Cc1c(C(C)C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccccc3)cc21,QYNHOFDTYZSAOU-UHFFFAOYSA-N
rxn:2:168257:169205,CCc1c(C2CC2)nn2c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)ncnc12,OBUKQEJRTHJSNY-UHFFFAOYSA-N
rxn:2:88719:169205,Cc1c(C(C)C)n[nH]c1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,SWXQAFOPVSHHTM-UHFFFAOYSA-N
rxn:2:160626:145720,COc1ccc(-c2ccc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)nc2)cc1OC,HOYMRFWWYBAIMQ-UHFFFAOYSA-N
rxn:2:97817:169750,CCC(C)c1[nH]nc(NC2CCCc3ccc(-c4ccc5[nH]cnc5c4C)cc32)c1C,DETIIZQBHSLZCJ-UHFFFAOYSA-N
rxn:2:143829:127675,COc1cc(Cn2[nH]c(=O)cc2NC2c3ccc(OC)c(OC)c3CC2C)ccc1C,XEMURHDIHOCPFA-UHFFFAOYSA-N
rxn:2:133676:149417,Cc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)nnn1C1CC1,LYZVFOCVBKQVJE-UHFFFAOYSA-N
rxn:2:73951:150000,Cc1ccc(C(C)Nc2cn[nH]c(=O)c2)cc1-c1ccc2c(c1)CC2,LBHHJMVFHGKGGY-UHFFFAOYSA-N
rxn:2:98955:168037,Cc1nn(C)c(C)c1-c1ccc2c(c1)C(Nc1[nH]nc3c1CCCC3C)CCC2,MPEXTGHPOSDVRT-UHFFFAOYSA-N
rxn:2:98709:149417,CCCc1c(C2CC2)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,GOKXLQJCSNWSHD-UHFFFAOYSA-N
rxn:2:131655:163807,Cc1c(-c2ccc3c(c2)C(Nc2nnc(C4CC4)n2C)CCO3)ccc2c1cnn2C,HSHWETWJELNFJD-UHFFFAOYSA-N
rxn:2:96458:156925,Cc1c(CC(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,NJDGXPKCLQITQS-UHFFFAOYSA-N
rxn:2:72417:148871,CCn1nnnc1-c1ccncc1NC(C)c1cc(OC)ccc1-c1ccc2c(cnn2C)c1,TYKMLNAILDJMQK-UHFFFAOYSA-N
rxn:2:126861:155935,Cc1cnc(-c2ccc3c(c2)C(Nc2[nH]nc(C4CC4)c2C)CCC3)c(C)c1,DEUPFURUSGLEGL-UHFFFAOYSA-N
rxn:2:148686:169205,Cc1c(-c2ccc3c(c2)C(Nc2ncnc4c(C5CC5)c(C(C)C)nn24)CC3)ccc2cc[nH]c12,IPHTUPCBIIGVRH-UHFFFAOYSA-N
rxn:2:81212:134481,COc1c(C(Nc2nnn[n-]2)C2CCC2)cc(C)cc1C(C)(C)C,CXNOTIBNSZHFJT-UHFFFAOYSA-N
rxn:2:133676:169205,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C4CC4)c2C)CC3)ccc2cc[nH]c12,YCZPMNKAOXXHTF-UHFFFAOYSA-N
rxn:2:79526:169205,CCc1nnc2c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)nccn12,CSTDHKXFIOJLHQ-UHFFFAOYSA-N
rxn:2:114206:169205,Cc1c(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CC3)ccc2cc[nH]c12,COSCCZOBTAMRGL-UHFFFAOYSA-N
rxn:2:130925:169205,Cc1ccn2c(C(C)C)nnc2c1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,UPLHTZHHHZEGKE-UHFFFAOYSA-N
rxn:2:141733:168037,Cc1nn(C)c(C)c1-c1ccc2c(c1)C(Nc1[nH]nc(C3CCC3)c1C)CCC2,DATLFNIUIWJPFO-UHFFFAOYSA-N
rxn:2:126861:169205,Cc1c(C2CC2)n[nH]c1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,ZQPORPZQZVGJBH-UHFFFAOYSA-N
rxn:2:91355:162262,CCCn1nnnc1-c1ccncc1NC(C)c1ncc(-c2cn(C)c3ccccc23)cc1OC,KMYGBWKDXOJAGY-UHFFFAOYSA-N
rxn:2:110963:169205,CCc1c(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)nnn1CC,LAZKTCALSIUUFP-UHFFFAOYSA-N
rxn:2:113840:169750,Cc1c(NC2CCCc3ccc(-c4ccc5[nH]cnc5c4C)cc32)noc1C(C)(C)C,XIINGBSQECQCJU-UHFFFAOYSA-N
rxn:2:68960:145060,Cc1cc(C(C)Nc2n[nH]c(=O)n2C)c2nc(C)cc(C)c2c1,KVCWNVMCZGGKKV-UHFFFAOYSA-N
rxn:2:126861:168037,Cc1nn(C)c(C)c1-c1ccc2c(c1)C(Nc1[nH]nc(C3CC3)c1C)CCC2,LDMFIUVFSKOMPS-UHFFFAOYSA-N
rxn:2:148610:161340,COc1ccc(-c2cc(C(C)Nc3ccc4c(c3)oc(=O)n4CC3CC3)no2)cc1OC,XABHBLLYEYOEGY-UHFFFAOYSA-N
rxn:2:155247:161340,COc1ccc(-c2cc(C(C)Nc3ccc4c(c3)oc(=O)n4C(C)C)no2)cc1OC,WCTJYAKRRHCURL-UHFFFAOYSA-N
rxn:2:153842:123659,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cncc(C3CC3)c2)cc1,UDSXECUXDGQJHY-UHFFFAOYSA-N
rxn:2:169010:81380,Cc1cc(NC(c2cn[nH]c2)C(C)(C)C)ccc1Oc1cccc(C(C)C)c1,NBPUZRNHDSHXLJ-UHFFFAOYSA-N
rxn:2:86497:163388,CCn1nnnc1-c1cccnc1NC(C)c1ncc(-c2ccc3c(cnn3C)c2C)cc1OC,FOIUMHJEIBNEKJ-UHFFFAOYSA-N
rxn:5:181406:223248:226035,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2c(OC)ccc(C(F)(F)F)c2F)c1C,IBKOJZPCEOJXNA-UHFFFAOYSA-N
rxn:5:181957:223251:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(c2)OCC(=O)N3)cc1,HFYYNGZNTIXIEV-UHFFFAOYSA-N
rxn:5:182891:223369:228006,COc1cc(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c(C)cc1C,GKABAVZPMKKXIW-UHFFFAOYSA-N
rxn:5:182949:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3c2OCCC3=O)c(F)c(C(F)(F)F)c1,YZUWMVWJFQUNKC-UHFFFAOYSA-N
rxn:5:195314:223248:226826,COc1cc(-c2cc(C)cc(C(F)(F)F)c2F)c(-c2cnc3[nH]c(=O)ccc3c2)cn1,QEVPUELKOXYHBP-UHFFFAOYSA-N
rxn:5:196765:228669:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cnc2ccoc2c1,HHOZTBGNNOAHII-UHFFFAOYSA-N
rxn:5:199055:228018:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3cc(F)cc(C4CC4)c3)ccc12,XLMMSHIUVGICPU-UHFFFAOYSA-N
rxn:5:195088:223248:227074,CCOc1c(C)cc(C)cc1-c1cc([N+](=O)[O-])ccc1-c1cnc2[nH]c(=O)ccc2c1,XMXZJKQDMWHGNK-UHFFFAOYSA-N
rxn:5:183189:225511:223456,COc1cc(C)c2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3OC(C)(C)OC4)ccc2n1,OWTXQUDYUDWCNG-UHFFFAOYSA-N
rxn:5:197566:223456:227985,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(F)c(C(C)C)c1,DBFDJFJBMFYSAG-UHFFFAOYSA-N
rxn:5:199082:223456:227997,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C2CC2)ccc1F,OXFYSMJHPFBIID-UHFFFAOYSA-N
rxn:5:198323:223365:226134,Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)nc(C)c1-c1cc2[nH]ncc2cc1F,KHESHUCVPUBSQG-UHFFFAOYSA-N
rxn:5:179414:223248:226826,COC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1C,SVUCPZWWLJWDFP-UHFFFAOYSA-N
rxn:5:181067:223248:228204,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C#N)c2F)c1,JYEZTWADKXHDKZ-UHFFFAOYSA-N
rxn:5:181406:223248:228275,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(F)c2OC)c1C,KNROHQBXEDYYIN-UHFFFAOYSA-N
rxn:5:198418:223324:227840,Cc1cccc(-c2noc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)c1C1CC1,PYDDOGCCJPHXAQ-UHFFFAOYSA-N
rxn:5:188725:223456:223207,CCc1n[nH]c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cnc3OCC3CC3)cc12,ANULUPWRDLDGBP-UHFFFAOYSA-N
rxn:5:197428:228204:223248,CC(=O)c1c[nH]c2cc(-c3cnc4[nH]c(=O)ccc4c3)c(-c3cc(C)cc(C#N)c3F)cc12,RPZKKWRVBYUBGS-UHFFFAOYSA-N
rxn:5:199272:227036:223324,Cc1cc(-c2cc(C3CC3)ccc2C#N)c2nc(C)cc(-c3cc(C)c4cn[nH]c4c3)c2c1,SDZHKZONGAEJIO-UHFFFAOYSA-N
rxn:5:197491:228204:223248,CCc1c[nH]c2cc(-c3cnc4[nH]c(=O)ccc4c3)c(-c3cc(C)cc(C#N)c3F)cc12,BLCLPBOEYDHXEB-UHFFFAOYSA-N
rxn:5:197761:223456:223324,Cc1cc(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)cc2[nH]ncc12,UVLHMKFPANSWBH-UHFFFAOYSA-N
rxn:5:195466:227035:223456,Cc1cc(C#N)c(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,XTFIYFIDNJBIFB-UHFFFAOYSA-N
rxn:5:180883:223248:227664,C#Cc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C(F)(F)F)c1,WZKRKWQXOGDYAI-UHFFFAOYSA-N
rxn:5:195924:223456:228570,O=c1ccc(-c2cc(-c3cncc(C4CC4)c3)c(-c3ccoc3)cn2)n[nH]1,NLKYBBTUBVBYBO-UHFFFAOYSA-N
rxn:5:195077:223248:227664,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])cc(C(F)(F)F)c1,NCKHXLSULGLYNW-UHFFFAOYSA-N
rxn:5:197566:223456:226919,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C2CCCC2)c1,GTNYQTUIACHWEN-UHFFFAOYSA-N
rxn:5:197844:223456:229000,CCc1ccncc1-c1ccc2c(c1)N=C(c1ccc(-c3ccc(=O)[nH]n3)cc1)CO2,SKABCWLCYGYDMU-UHFFFAOYSA-N
rxn:5:180880:223456:225479,C#Cc1cc(-c2ccc(-c3ccccc3)c(F)c2)cc(-c2ccc(=O)[nH]n2)c1,SLJGYTDCDLNTJO-UHFFFAOYSA-N
rxn:5:191767:223248:227074,CCOc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(OC)c1[N+](=O)[O-],UKXVNRKXIFWAFC-UHFFFAOYSA-N
rxn:5:195608:223248:227074,CCOc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],SZWRRMOEMCYHMU-UHFFFAOYSA-N
rxn:5:196412:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(-c3cnco3)c2C)c1,XDRMXZQQPDZYQZ-UHFFFAOYSA-N
rxn:5:198230:223323:226134,Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1cc2[nH]ncc2cc1C,KXJNAZTZQLOIDL-UHFFFAOYSA-N
rxn:5:191557:223248:227107,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C3CC3)c2F)c1C#N,ZRJCFNXDAZZCOG-UHFFFAOYSA-N
rxn:1:52703:38924,O=Cc1cc(Cl)cc(C2CC2CCn2cc(-c3cnc(Cl)cn3)nn2)c1O,AORCBCAEHXZUPX-UHFFFAOYSA-N
rxn:1:62688:2496,CC(C)(NCC(O)CF)c1cn(-c2cc(I)cc(I)c2I)nn1,NZADYTNANZRXNO-UHFFFAOYSA-N
rxn:1:62688:23095,O=C1CCC(CC(F)F)(c2cn(-c3cc(I)cc(I)c3I)nn2)N1,MBUMRPGSMVFWSH-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:1:42053:15475,Cc1n[nH]c(N)c1C#CCn1cc(Cn2cc(I)c(C3CCCC3)n2)nn1,ZZUJQRRBLFNUSD-UHFFFAOYSA-N
rxn:1:47638:1570,O=c1[nH]ncc(-n2cc(COc3c(I)cc(C=NO)cc3I)nn2)c1Cl,GSFADSQRJHZQKI-UHFFFAOYSA-N
rxn:1:62688:2249,CC1CCC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,OEVVUHFZLFFTPW-UHFFFAOYSA-N
rxn:1:43650:1228,CC1(C)CCCC1(O)c1cn(CC#Cc2ccc(Br)cc2Cl)nn1,ORXBIDLDHYHSHN-UHFFFAOYSA-N
rxn:1:49432:7828,F[B-](F)(F)COCc1cn(C2(CI)CCNC2)nn1,RZMDHAKPDOOXCH-UHFFFAOYSA-N
rxn:1:53755:31313,Nc1ccc(Cl)c(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1,UJNPCBQRKFMKQZ-UHFFFAOYSA-N
rxn:1:43697:2670,CC(c1cn(-c2cc(Cl)ccc2I)nn1)C1CCOCC1,YJPXVESLAJRRPL-UHFFFAOYSA-N
rxn:1:45191:39742,O=C1C(Cl)=C(n2cc(C=NO)nn2)C(O)N1C1CC1,RYCDOQJPIAIIPY-UHFFFAOYSA-N
rxn:1:62688:28433,CC(C)[C@H](N)C(=O)OCc1cn(-c2cc(I)cc(I)c2I)nn1,YUWPLTQZQZOPFN-ZDUSSCGKSA-N
rxn:1:45191:3248,O=C1C(Cl)=C(n2cc(-c3c(Br)cncc3Br)nn2)C(O)N1C1CC1,QFRCFTMXDURCGN-UHFFFAOYSA-N
rxn:1:64963:8693,C[Si](C)(CCCI)c1cn(CC2CC(=O)N(c3ncc(I)cn3)C2)nn1,CAKCYSAQAADPQV-UHFFFAOYSA-N
rxn:1:62688:2112,CC1CNCC1C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,RCORULKIIJEJAE-UHFFFAOYSA-N
rxn:1:45202:2894,CCN1C(=O)C(Cl)=C(n2cc(-c3cc(Br)cnc3Cl)nn2)C1O,RQAZCLGDTGBTSW-UHFFFAOYSA-N
rxn:1:45191:8716,O=C1C(Cl)=C(n2cc(C3CC3(F)F)nn2)C(O)N1C1CC1,YLVPKHGQGCCOBT-UHFFFAOYSA-N
rxn:1:59830:18429,Oc1ccc(-n2cc(C3CC3)c(-c3cn(Cc4ccc(Br)o4)nn3)n2)cc1O,ZUYLQOSHLANIPN-UHFFFAOYSA-N
rxn:1:62688:6226,O=C(O)CNc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncn1,DLZYUBXBPNIJAN-UHFFFAOYSA-N
rxn:1:43901:2763,O=C1CCCC(n2cc(-c3cc(Cl)cc(Br)c3O)nn2)C1,IGNFUDLWDKZDEB-UHFFFAOYSA-N
rxn:1:62588:557,N[C@H](CO)Cc1cn(C2CCCC2I)nn1,GNYXYLWYODVUSD-WFRXLMHJSA-N
rxn:1:45202:5745,CCC(Oc1ccc(I)cc1)c1cn(C2=C(Cl)C(=O)N(CC)C2O)nn1,CWIBERAOUSNVLH-UHFFFAOYSA-N
rxn:1:55502:17764,Cc1cc(O)ncc1C1CC1Cn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,VBFRHLQHSULSAG-UHFFFAOYSA-N
rxn:1:45202:3248,CCN1C(=O)C(Cl)=C(n2cc(-c3c(Br)cncc3Br)nn2)C1O,ZFSHJWOCALSAIF-UHFFFAOYSA-N
rxn:1:59847:2742,CC(c1cn([C@@H]2CCCCC[C@H]2I)nn1)C1CCOC1,VXNFRRAKXVZVGM-UJFKTDLFSA-N
rxn:1:62688:32478,CC(C)(C)OC(=O)C(N)c1cn(-c2cc(I)cc(I)c2I)nn1,DJIPHHGIRDTECG-UHFFFAOYSA-N
rxn:1:59267:31821,N#Cc1ncc(-c2cn(CCCCc3c(Cl)cc(N)cc3Cl)nn2)cc1Cl,QPFUJCJBIMDRGL-UHFFFAOYSA-N
rxn:1:62688:28854,NCCC1C(c2ccccc2-c2cn(-c3cc(I)cc(I)c3I)nn2)C1(F)F,SKHKCQKTSAOJPE-UHFFFAOYSA-N
rxn:1:62688:38458,NC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCOCC1,VYKMOMKIEDIOAG-UHFFFAOYSA-N
rxn:1:59853:2763,C[C@@H]1CNC[C@@H]1n1cc(-c2cc(Cl)cc(Br)c2O)nn1,WTTPCESUTKBCLL-KRTXAFLBSA-N
rxn:1:62688:8650,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCOCC1,JKLQPZVLNFJXTC-UHFFFAOYSA-N
rxn:1:62688:23799,Ic1cc(I)c(I)c(-n2cc(C3(n4cccn4)CCCC3)nn2)c1,HUAGGGRZHDQGFF-UHFFFAOYSA-N
rxn:1:54172:31313,Nc1ccc(F)c(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1F,KXQXCKKFONXKQO-UHFFFAOYSA-N
rxn:1:47483:523,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(F)c(Br)cc3Cl)nn2)cc1Cl,OSDSWDIDXXPJPR-UHFFFAOYSA-N
rxn:3:60338:709:117023,CC=Cc1cn(-c2cc(C(=O)NC(C)C3CC4CCC3C4)ccc2C(F)(F)F)nn1,LCRGGFNDXYOTCI-UHFFFAOYSA-N
rxn:3:60338:32621:131290,COc1ccc([C@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)c(C)c1,IUSKDSSYIPHYIG-DOTOQJQBSA-N
rxn:3:50803:23188:127119,Cc1ccc(C)c(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c1,SFYMIBPAFCQSJF-UHFFFAOYSA-N
rxn:3:50803:927:90315,Cc1cccc(CCC(NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)C(C)(C)C)c1,QOEACFHALXWZQJ-UHFFFAOYSA-N
rxn:3:60338:6155:85760,Cc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c(C)c1,FSBBUUOZHSYTKH-UHFFFAOYSA-N
rxn:3:50803:3846:76142,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,UZBLVNAOPCNZEI-UHFFFAOYSA-N
rxn:3:50803:2758:140179,CC(CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)C(C)(C)C,BXFPXRSMQGTLBJ-UHFFFAOYSA-N
rxn:3:60338:11968:75483,Cc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,PVDXHBZENCEEIX-JOCHJYFZSA-N
rxn:3:60340:2758:133371,Cc1cc(C(=O)NCC2(c3cccc(C)c3C)CC2)ccc1-n1cc(CC(F)F)nn1,HHDQKVYQDHQNFG-UHFFFAOYSA-N
rxn:3:50803:3205:102957,O=C(NCC1(c2ccccc2)CCC1)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,VHVHEKDIPDNETO-UHFFFAOYSA-N
rxn:3:50803:2758:133507,Cc1ccccc1OC(C)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,KOVFCIAHYHPMOQ-UHFFFAOYSA-N
rxn:3:50803:23188:118843,CC1(c2ccccc2)CC1NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,SGUDQTAUSSMCTL-UHFFFAOYSA-N
rxn:3:49156:4287:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,YXISQUXNTNVJHS-UHFFFAOYSA-N
rxn:3:60582:38590:75760,C=CC[C@H](C(=O)NC(COC)C12CC(C1)C2)n1cc(-c2cc(F)cc(F)c2)nn1,NRRUJADPMFZPPT-ASFXNCDQSA-N
rxn:3:50803:2123:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,HTRBMTAESSPAIG-UHFFFAOYSA-N
rxn:3:50803:23188:128667,C[C@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc(C2CC2)cc1,NLNYNCWGNGLFTB-KRWDZBQOSA-N
rxn:3:60582:38261:116011,C=CC[C@H](C(=O)NC(c1ccccc1C)C1CC1)n1cc(-c2ccc(F)cc2)nn1,PYDVLAHGKFWTFR-WTQRLHSKSA-N
rxn:3:50803:3846:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,LANMAZWEMOGVJE-UHFFFAOYSA-N
rxn:3:50803:2758:67547,CC(C)(C)C(C)(C)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,MJDGIOCCAXOMEX-UHFFFAOYSA-N
rxn:3:50803:6549:79222,Cc1c([C@H](C)NC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)oc2ccccc12,PHAAMJJZJPUUFV-KRWDZBQOSA-N
rxn:3:50803:28725:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)cc2)CC1c1ccccc1,BKYCJGKVMMKJKZ-FGJRJPBESA-N
rxn:3:60338:32621:84183,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)OCCCO2,OUEMCTULGKSCSX-LRTDYKAYSA-N
rxn:3:50803:32083:124889,C=C1CC(c2cn(-c3ccc(C(=O)NC4CC4(C)c4ccccc4C)cc3)nn2)C1,KWMXTXWMCVBKSX-UHFFFAOYSA-N
rxn:3:60338:23193:69892,COc1cc2c(cc1C)[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc(CC4(C(F)F)CCC4)nn3)c1)CCC2,BMSJAYYMCZTMKB-QFIPXVFZSA-N
rxn:3:50803:6549:118843,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NC3CC3(C)c3ccccc3)cc2)nn1,ZSKKDTBYCDREIF-UHFFFAOYSA-N
rxn:3:60338:1533:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)CC4)nn3)c2)c(C)c1,FWYIKQKJBBBQQR-UHFFFAOYSA-N
rxn:3:60338:38940:68334,O=C(NC(c1ccco1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,JULXLXIQQFCBJF-UHFFFAOYSA-N
rxn:4:211646:225934,Fc1cc(-c2cnc(C(F)(F)F)c(C3CC3)c2)cc2[nH]nc(Cl)c12,KUQXGCJMVFIKDT-UHFFFAOYSA-N
rxn:4:211503:228237,CC(C)c1cc(-c2cc(Cl)c3cn[nH]c3c2)cnc1Cl,UVIYHHVIOIESOC-UHFFFAOYSA-N
rxn:4:176558:226340,N#Cc1cc(-c2ccc(OC[C@@H]3CO3)cc2F)c(Cl)c(C2CC2)c1,SMJOLUAYCBWGCC-CQSZACIVSA-N
rxn:4:211449:227445,Clc1cc(-c2cnc(Cl)c(C3CCC3)c2)c2cn[nH]c2c1,VFFUACMFTMBGLD-UHFFFAOYSA-N
rxn:4:211746:224648,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cccc3cncnc23)c(Cl)c1,SKHOKSAQPZUEBL-UHFFFAOYSA-N
rxn:4:192233:223374,FC(F)(F)c1cnc(-c2ccc3c(Cl)n[nH]c3c2)cc1C1CC1,LVWPRDMBUBAFOK-UHFFFAOYSA-N
rxn:4:191907:226136,Cc1cc(Cl)c(CC#N)cc1-c1cc(C2CC2)c(C)cc1C#N,UQEWFVFLEDIJMN-UHFFFAOYSA-N
rxn:4:221900:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2[nH]c3c(c2c1)CCCC3c1nnn[nH]1,OVUVNLRTVUFUMY-UHFFFAOYSA-N
rxn:4:181838:222400,CC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1,KEECCAPZIDHBKB-UHFFFAOYSA-N
rxn:4:191337:222400,N#CCc1c(Cl)cccc1-c1ccc(C(=O)Nc2nnn[nH]2)cc1,SYFOIROXPAFIMP-UHFFFAOYSA-N
rxn:4:217536:228203,CCn1cc(-c2ccc(C(C)C)nc2Cl)c2ncnc(Cl)c21,NHORLNVNGVAJKC-UHFFFAOYSA-N
rxn:4:180175:222400,CCC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1,KYHPTYHGYWKTCS-UHFFFAOYSA-N
rxn:4:181857:222400,CC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1Cl,HRSZUOJYSDJIGP-UHFFFAOYSA-N
rxn:4:181867:222400,C[Si](C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(F)c1F,GRAFFFNODUUHHF-UHFFFAOYSA-N
rxn:4:194171:224654,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)ccc1F,NXIKFMDIVUBAHF-UHFFFAOYSA-N
rxn:4:215390:227986,FC(F)(F)C1(n2cc(-c3ccc(Cl)c(C4CC4)c3)nn2)CC1,YZAUYBGBHJXGJX-UHFFFAOYSA-N
rxn:4:193055:222400,N#CC1(c2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc2Cl)CCCC1,IJUPKLRVWTWGLL-UHFFFAOYSA-N
rxn:4:220564:223280,O=[N+]([O-])c1nc(-c2cnc(C3CCNC3)nc2)n[nH]1,ZTGGBWGGDRHSEI-UHFFFAOYSA-N
rxn:4:176558:226337,N#Cc1cc(C2CC2)cc(-c2ccc(OC[C@@H]3CO3)cc2F)c1Cl,AAKVGIKAMVTFJO-OAHLLOKOSA-N
rxn:4:181931:222400,CC1(c2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc2)CCC1,INIXXYFLWUIWDD-UHFFFAOYSA-N
rxn:4:220837:228251,COc1cc(Cl)c(-c2c[nH]c3ncnc(C#N)c23)cc1C,YXCHNTSJLYYCHE-UHFFFAOYSA-N
rxn:4:182044:222400,CC1(C)CCC1c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1,AMGSXLHOFQBVOR-UHFFFAOYSA-N
rxn:4:181865:222400,C[Si](C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(Cl)c1F,SNPHYLYMOGDNGN-UHFFFAOYSA-N
rxn:4:197511:224652,CCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3)ccc21,UVIDKOJSEQFAKQ-UHFFFAOYSA-N
rxn:4:181865:222399,C[Si](C)(C)c1ccc(-c2cccc(C(=O)Nc3nc[nH]n3)c2)c(Cl)c1F,VKYWACHELSOCLF-UHFFFAOYSA-N
rxn:4:211503:227445,Clc1ncc(-c2cc(Cl)c3cn[nH]c3c2)cc1C1CCC1,MNQZBIQSXQEGIX-UHFFFAOYSA-N
rxn:1:62688:12191,F[C@@H]1CCC[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,NDDJSJRVPQTJFT-DTWKUNHWSA-N
rxn:1:63432:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@H]3CCOc4ccc(Br)cc43)nn2)c1,ZLJSEOBVMGKOEP-NRFANRHFSA-N
rxn:1:58648:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3CCCBr)nn2)c1,RUSRTVSZUDEVFV-UHFFFAOYSA-N
rxn:1:52703:24092,O=Cc1cc(Br)ccc1-c1cn(CCC2CC2c2cc(Cl)cc(C=O)c2O)nn1,AEXZWFUYXCPQJL-UHFFFAOYSA-N
rxn:1:43650:2359,CC1CCCCC1(O)c1cn(CC#Cc2ccc(Br)cc2Cl)nn1,FWOJOKJXTVUASF-UHFFFAOYSA-N
rxn:1:62688:1205,O=C(O)c1cncc(NCCc2cn(-c3cc(I)cc(I)c3I)nn2)n1,ZTYRMZLYLDXWQR-UHFFFAOYSA-N
rxn:1:62688:22704,CCc1nn(-c2cncc(-c3cn(-c4cc(I)cc(I)c4I)nn3)c2)c(O)c1Cl,SKOROGMRBQSAPM-UHFFFAOYSA-N
rxn:1:41711:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(I)cc3Br)nn2)C1,VNZHDOQDWRMUPS-UHFFFAOYSA-N
rxn:1:62688:26458,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1ncc(Br)cc1O,MNICCQGWLOGMMP-UHFFFAOYSA-N
rxn:1:41907:5800,Clc1cc(I)ccc1-n1cc(C2(OCc3cccc(I)c3)CCCC2)nn1,YVMGIJQZVAMAMV-UHFFFAOYSA-N
rxn:1:62688:29590,CC(C)(C)[C@@H](O)c1cn(-c2cc(I)cc(I)c2I)nn1,OYOJTSHTOKTHKR-LBPRGKRZSA-N
rxn:1:59014:17748,O=C1Nc2c(I)cc(-c3cn(CCCCc4cnc(Cl)nc4Cl)nn3)cc2C12CC2,KVGWEDVCUREWPN-UHFFFAOYSA-N
rxn:1:49433:23620,CC(CCI)c1cn(C2(CI)CNC2)nn1,VZVHQNZZAAZPRK-UHFFFAOYSA-N
rxn:1:47483:792,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3ccc(Br)c(Cl)c3)nn2)cc1Cl,JCECBKFZBRHIJQ-UHFFFAOYSA-N
rxn:1:41568:17760,O=C1Nc2c(I)cc(-c3cn(CC=Cc4nc(Cl)ccc4O)nn3)cc2C1C1CC1,LPZLPXAWUJQRIR-UHFFFAOYSA-N
rxn:1:41718:8650,CC(c1cn(-c2cc(Br)ccc2I)nn1)N1CCOCC1,KDJRTWWPVIRZLY-UHFFFAOYSA-N
rxn:1:47483:31405,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(F)cc(Cl)c3Br)nn2)cc1Cl,OZLDUCFFEBBPKB-UHFFFAOYSA-N
rxn:1:41918:6348,O=C(Cl)OC1(c2cn(-c3ccc(Cl)cc3I)nn2)CCOC1,QSLXVESQZNDEPJ-UHFFFAOYSA-N
rxn:1:62863:1570,O=C(CCl)Nc1nonc1-n1cc(COc2c(I)cc(C=NO)cc2I)nn1,WFQRLFLMJUJIGL-UHFFFAOYSA-N
rxn:1:41711:29989,OC1CCCC1c1cn(-c2ccc(I)cc2Br)nn1,PJKQUKJOCHYTEI-UHFFFAOYSA-N
rxn:1:62688:1257,Brc1cnccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,CCXMHJNAJODGRB-UHFFFAOYSA-N
rxn:1:62688:14991,O=C(O)C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,PMKVCACDEQKVIY-UHFFFAOYSA-N
rxn:1:62688:6511,O=C1COC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1,IRNCBTRTUFTYRK-UHFFFAOYSA-N
rxn:1:64965:8693,C[Si](C)(CCCI)c1cn(CC2CC(=O)N(c3ncc(Br)nn3)C2)nn1,TZQVCGLEWVQOTL-UHFFFAOYSA-N
rxn:1:59912:32589,Fc1nc(Br)ccc1-c1cn(Cc2cc(Br)cnc2Br)nn1,NJPAXSZEEYIDMX-UHFFFAOYSA-N
rxn:1:59878:38433,NC1(c2cn(Cc3c(Br)cccc3Br)nn2)CCCC1,RVSITLHEQZPWGW-UHFFFAOYSA-N
rxn:1:62688:2388,CC(Nc1nccc(C(=O)O)n1)c1cn(-c2cc(I)cc(I)c2I)nn1,ICAIUEJMTTUZIW-UHFFFAOYSA-N
rxn:1:62688:10972,O=C(O)[C@@H]1CCCN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,VZHAXEDZCNYHPF-NSHDSACASA-N
rxn:1:41718:6349,O=C(Cl)OC1(c2cn(-c3cc(Br)ccc3I)nn2)CCCC1,PLVPFRVUPDLUOU-UHFFFAOYSA-N
rxn:1:47937:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cc(F)cc(C(=O)O)c4N)nn3)cc21,PVWANUXZMCRLBX-UHFFFAOYSA-N
rxn:1:41718:2081,CCC(C)C(N)c1cn(-c2cc(Br)ccc2I)nn1,RAJUXKPAJYZYQE-UHFFFAOYSA-N
rxn:1:46930:2846,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(-c2cccc(CBr)c2)nn1,GEZSUEJJSOAHDS-UHFFFAOYSA-N
rxn:1:65295:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3Br)nn2)c1,RBXAMOQEQKUAKN-UHFFFAOYSA-N
rxn:1:41718:28465,CC(C)(C)[C@@H](N)c1cn(-c2cc(Br)ccc2I)nn1,POJDKPPEZZXTQW-LBPRGKRZSA-N
rxn:1:41907:7802,O[C@@H]1CCC[C@H]1c1cn(-c2ccc(I)cc2Cl)nn1,LAYKCIDKGHHFQS-TVQRCGJNSA-N
rxn:1:59110:347,Oc1ccc(Br)nc1CCCCn1cc(Cc2cccc(I)c2)nn1,ATCWCSPSAIDWBY-UHFFFAOYSA-N
rxn:3:50803:482:67547,CC(C)(C)C(C)(C)CNC(=O)c1ccc(-n2cc(C(F)(F)C(F)(F)F)nn2)cc1,MVXHJVFJSXZXBL-UHFFFAOYSA-N
rxn:3:50803:12191:128640,O=C(NCc1ccc2c(c1)CCCC2)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,XRBUTLNJHFWCQG-XZOQPEGZSA-N
rxn:3:50803:24137:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,GWVSLQJFMKDUFD-CTNGQTDRSA-N
rxn:3:60338:8803:86829,C=CCCc1cn(-c2cc(C(=O)NCC(C)c3ccccc3)ccc2C(F)(F)F)nn1,SNAYYECLPFVPTL-UHFFFAOYSA-N
rxn:3:50803:23188:126792,Cc1ccc(C(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1C,STNDZNMURCSGNT-UHFFFAOYSA-N
rxn:3:60580:38256:126737,C=CC[C@@H](C(=O)N[C@@H](c1ccc2c(c1)CCO2)C1CC1)n1cc(-c2ccc(F)c(F)c2)nn1,JSFKLTBAAQUXFL-LADGPHEKSA-N
rxn:3:60582:1672:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2F)nn1,KSRHGIFAGPGIOG-WVQRXBFSSA-N
rxn:3:49156:38590:69450,COCC(C(=O)NC1CC1(C)C1(C)CC1)n1cc(-c2cc(F)cc(F)c2)nn1,ACDFRKQARLHKEH-UHFFFAOYSA-N
rxn:3:60580:3254:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(C)c3ccccc23)nn1,VBLYCZPRCHRADU-WJXHAUQLSA-N
rxn:3:60582:38845:127249,C=CC[C@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2ccc(F)c(C)c2)nn1,HMOSEPZBXKGULK-GOSISDBHSA-N
rxn:3:60638:3205:92333,Cc1cc(-n2cc(CC3CC(F)(F)C3)nn2)ccc1C(=O)NC[C@@H](C)c1ccccc1,POSMYTGBWZPBOG-QGZVFWFLSA-N
rxn:3:60338:3205:80147,CC(C)CC1(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC(F)(F)C4)nn3)c2)CC1,RGTFWOQECVFIIQ-UHFFFAOYSA-N
rxn:3:50803:3205:102139,CC1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,KVRMRGQDTNCHSA-UHFFFAOYSA-N
rxn:3:59820:12191:140697,CC(C)CC[C@H](NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1)c1ccoc1,QDGSJOHGMPLGAL-BDTNDASRSA-N
rxn:3:49156:3075:107988,CCCC1(C)CC1NC(=O)C(COC)n1cc(-c2c(F)ccc(F)c2F)nn1,SONHWVSFDJTENP-UHFFFAOYSA-N
rxn:3:50803:32621:102139,CC1(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)CC1c1ccccc1,WURRUTOPXHUEIR-JVIIGWRGSA-N
rxn:3:60338:32622:81773,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)C1(c2ccccc2)CC1,KBAXHNKAWSZPBK-WMZOPIPTSA-N
rxn:3:50803:6549:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)CC1,PRRBHZHCDYFIJA-UHFFFAOYSA-N
rxn:3:60338:3205:95130,Cc1ccccc1CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC(F)(F)C4)nn3)c2)CC1,OUKAHBATHMVHRQ-UHFFFAOYSA-N
rxn:3:60580:28655:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,BBOVBRMFHSOZBP-BJZITVGISA-N
rxn:3:60580:38890:66732,C=CC[C@@H](C(=O)N[C@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2F)nn1,VYVKDQCWQBJNSX-YTQWVHSASA-N
rxn:3:60580:38943:85297,C=CC[C@@H](C(=O)NC1C2CC2C2CC21)n1cc(-c2ccc(C)c(C)c2)nn1,UQVHNSVOOIKJQG-PIIHOCENSA-N
rxn:3:50803:179:131980,Cc1cnc(F)c(-c2cn(-c3ccc(C(=O)NCC4(c5ccccc5C)CC4)cc3)nn2)c1,ITVRSLJNSIOEFW-UHFFFAOYSA-N
rxn:3:60338:2123:125780,Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCCC2)cc1,PILZNIKRXXZISD-UHFFFAOYSA-N
rxn:3:60338:32416:110413,Cc1ccccc1CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)C1CC1,NUGUXTKRJZITMA-UHFFFAOYSA-N
rxn:3:50803:39714:85776,C[C@H](CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)c1ccc2ccccc2c1,PNJCRSSVYABEGY-LJQANCHMSA-N
rxn:3:60638:23186:80394,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NCC1(Cc2ccccc2)CC1,CNYUHGQFHQKANK-UGKGYDQZSA-N
rxn:3:50803:32621:81773,C[C@H](NC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1)C1(c2ccccc2)CC1,URSXGULZHSEMHM-PKOBYXMFSA-N
rxn:3:50803:32621:120000,Cc1ccc(CCNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)c(C)c1,QEQIBDXHDYVMQN-HXUWFJFHSA-N
rxn:3:50803:39714:133684,CC(C)(CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)c1ccccc1,SRSPZZYTALSSGV-UHFFFAOYSA-N
rxn:3:50803:39714:139217,Cc1ccccc1CC(C)NC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1,IQSMKOVHQSDIEF-UHFFFAOYSA-N
rxn:3:50803:2758:121407,CC(C)C(C)(C)CCNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,LPMFPAHSNRMJCX-UHFFFAOYSA-N
rxn:3:50803:2758:123231,Cc1ccccc1C1CC1CCNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,IUGSYKIOKLOLQA-UHFFFAOYSA-N
rxn:3:50803:8716:121407,CC(C)C(C)(C)CCNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,VUQGGVRQDLRXLC-UHFFFAOYSA-N
rxn:3:60338:2123:71197,O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-FQRLBTLJSA-N
rxn:3:60338:8716:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC4(F)F)nn3)c2)CC1,UCECUVYZEDHWBP-UHFFFAOYSA-N
rxn:3:50803:6549:137750,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3CC3c3ccccc3)cc2)nn1,WXUKMKVVRMLZLQ-UHFFFAOYSA-N
rxn:3:60580:2607:110395,C=CC[C@@H](C(=O)N[C@H](c1ccccc1)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,JGCLUQQKGSJRJX-BJKOFHAPSA-N
rxn:3:50803:32621:124724,CC(NC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1)C(C)c1ccccc1,FCAQMIMXRHNWIL-LBXVMSDZSA-N
rxn:3:60338:709:124151,CC=Cc1cn(-c2cc(C(=O)NC3CCCCC3C3CC3)ccc2C(F)(F)F)nn1,IKQJWLVDSRGBEX-UHFFFAOYSA-N
rxn:3:49156:2266:129998,COCC(C(=O)NC1CCCC1C1CC1)n1cc(-c2cc(F)c(F)cc2F)nn1,NQZZBZMKNZNVJP-UHFFFAOYSA-N
rxn:3:50803:2758:88966,Cc1ccccc1OC1(CNC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)CC1,QEOSAOQCIXGXOK-UHFFFAOYSA-N
rxn:3:60338:28725:141508,Cc1cc(C)c(CCC(C)(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)c2)c(C)c1,SAUYRUXZLJYNEN-DKXQDJALSA-N
rxn:3:50803:32622:107813,CCC(CNC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1)c1ccccc1,BFFAEJURIDDCCK-OZBJMMHXSA-N
rxn:3:50803:2758:126930,CC(C)(CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)c1ccccc1C1CC1,YVBFKQDNAWPOKX-UHFFFAOYSA-N
rxn:3:60338:3205:100499,CCCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)C1CCCC1,AJXLIAUETLEEKZ-UHFFFAOYSA-N
rxn:3:50803:39269:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(C4CCC4)nn3)cc2)CC1,DKWZJXPYYBGFGT-UHFFFAOYSA-N
rxn:3:50803:12099:133371,CCCc1cn(-c2ccc(C(=O)NCC3(c4cccc(C)c4C)CC3)cc2)nn1,QYLWVJNWZNUUCV-UHFFFAOYSA-N
rxn:3:50803:2998:133684,CC(C)(CNC(=O)c1ccc(-n2cc(Cc3cc(F)cc(F)c3)nn2)cc1)c1ccccc1,GXGHLBPGYXOONU-UHFFFAOYSA-N
rxn:3:60338:709:140179,CC=Cc1cn(-c2cc(C(=O)NCC(C)C(C)(C)C)ccc2C(F)(F)F)nn1,OQBGNMCASRAFHN-UHFFFAOYSA-N
rxn:3:60338:32621:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,XZZKGKUIXAVQDP-GOSISDBHSA-N
rxn:3:60638:3205:76118,Cc1cc(-n2cc(CC3CC(F)(F)C3)nn2)ccc1C(=O)N[C@@H]1CC[C@@H]1c1ccccc1,ACJWUKYJIWZKBT-DHIUTWEWSA-N
rxn:3:60582:38845:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccc(F)c(C)c2)nn1,XJRVSJURIDTCTM-LJQANCHMSA-N
rxn:3:50803:32622:102139,CC1(CNC(=O)c2ccc(-n3cc([C@H]4CCC(F)(F)C4)nn3)cc2)CC1c1ccccc1,WURRUTOPXHUEIR-RNQSCQIESA-N
rxn:3:50803:3846:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)CC1,CBHRXTMYHDTSGP-UHFFFAOYSA-N
rxn:3:59820:17629:142033,CONC(=O)c1cc(-n2cc(-c3cc(C4CCC4)n(CC(C)(C)C)n3)nn2)cc(C(F)(F)F)c1,DCELNFCKIFUASP-UHFFFAOYSA-N
rxn:3:50803:12191:77589,COc1cccc(C(C)(F)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)c1,QZEKQWGWWCXIAV-LDJQHZOJSA-N
rxn:3:59820:12191:99728,CC(C)CC[C@@H](NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1)c1ccco1,SWAXCPOCEOTMNG-PWRODBHTSA-N
rxn:3:60338:11968:79057,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)C(C)C1CCCCC1,JTMLWCAYYHCZCF-UHFFFAOYSA-N
rxn:3:60582:38590:71573,C=CC[C@H](C(=O)NC1CC1(C)C(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,AZUPBXNILMYHTR-PGYGNJIDSA-N
rxn:3:50803:32622:81773,C[C@H](NC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1)C1(c2ccccc2)CC1,URSXGULZHSEMHM-HKUYNNGSSA-N
rxn:3:60338:3846:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(F)C4)nn3)c2)c(C)c1,JOMGVLXHNKCJQX-UHFFFAOYSA-N
rxn:3:60338:24137:109975,CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)c2)CCC2(CCC2)CC1,ADQIMDAMAWWILW-SJORKVTESA-N
rxn:3:50803:1728:103392,CC(C)[C@H](CNC(=O)c1ccc(-n2cc(C3CC(F)(F)C3)nn2)cc1)c1ccccc1,MZCLUIJLGHYVFN-NRFANRHFSA-N
rxn:3:60338:2123:105655,O=C(N[C@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,XLEASHBPTDLSAG-UQTORGHUSA-N
rxn:3:50803:32416:87191,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC4CC45CCc4ccccc45)cc3)nn2)C1,MRMAQVUZICOWOZ-UHFFFAOYSA-N
rxn:3:50803:23186:136285,C[C@@]1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)C[C@H]1c1ccccc1,OZCGRDAWRIJNKE-FVLCUVFVSA-N
rxn:3:50803:31361:133684,CC(C)(CNC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1)c1ccccc1,KGIWVNVBLVICMA-UHFFFAOYSA-N
rxn:3:50803:32083:69192,C=C1CC(c2cn(-c3ccc(C(=O)NCC(C)(C)c4cccc(C)c4)cc3)nn2)C1,BCMGIPXUXZSMKJ-UHFFFAOYSA-N
rxn:3:50803:39496:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(C3CC4CC4C3)nn2)cc1,HYLBZDMJPFODKM-UHFFFAOYSA-N
rxn:3:43541:2088:88237,CCCC(C)(C)c1cn(CC#Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,OJZGEZLWZZQLGP-UHFFFAOYSA-N
rxn:3:50803:2123:107813,CCC(CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)c1ccccc1,BFFAEJURIDDCCK-UHFFFAOYSA-N
rxn:3:60580:38261:124975,C=CC[C@@H](C(=O)N[C@@H](C)C(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,ABBMNCIKTWCOHD-XOBRGWDASA-N
rxn:3:60580:1147:90337,C=CC[C@@H](C(=O)NC1C2(CC2)C12CC2)n1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1,LPCUOYIXJPCAJS-KRWDZBQOSA-N
rxn:3:60582:38331:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2ccccc2C(F)(F)F)nn1,KPVZCLABXDKLHX-GOSISDBHSA-N
rxn:3:59820:2092:72710,Cc1cc(C)c([C@H](NC(=O)c2cc(-n3cc(C(C)C4CC4)nn3)cc(C(F)(F)F)c2)C2CCC2)c(C)c1,DNHVTUSFEWDPRM-MLARANPPSA-N
rxn:3:60338:32416:134395,CC1CCCC(C2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc(C5CC(C)(C#N)C5)nn4)c3)CC2)C1,ALZGHJQFQPMDQC-UHFFFAOYSA-N
rxn:3:50803:31361:139217,Cc1ccccc1CC(C)NC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1,ZRWFWZQFKMOHJI-UHFFFAOYSA-N
rxn:3:60580:2934:114617,C=CC[C@@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,OBFDEIZSANUNFZ-KRWDZBQOSA-N
rxn:3:50803:3205:139217,Cc1ccccc1CC(C)NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,HNIJZZBFVZRIGS-UHFFFAOYSA-N
rxn:3:50803:3205:133684,CC(C)(CNC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1ccccc1,AKZIKTBFSGYOHA-UHFFFAOYSA-N
rxn:3:50803:23188:93711,COc1ccc(C(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,DXAZDIGKCAZQPC-UHFFFAOYSA-N
rxn:3:60582:28655:106201,C=CC[C@H](C(=O)NC(C)C1(C)CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,HPCWJFBKKURAAW-RGUGMKFQSA-N
rxn:3:60338:2123:84183,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)OCCCO2,OUEMCTULGKSCSX-UHFFFAOYSA-N
rxn:3:50803:2123:125928,CC[C@H](CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)c1ccccc1,BFFAEJURIDDCCK-DIAVIDTQSA-N
rxn:3:60338:2758:120374,Cc1ccc([C@@H](CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC(F)F)nn3)c2)c(C)c1,ULUYMGYKGXNLBG-JOCHJYFZSA-N
rxn:3:50803:31361:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(C4CC(C#N)C4)nn3)cc2)CC1,HZIKKHUYUMUFFP-UHFFFAOYSA-N
rxn:3:50803:808:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)CC1,YAFZNMZOSBCLHU-UHFFFAOYSA-N
rxn:3:50803:3205:137801,C[C@H](NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)C1CCc2ccccc21,BDNLGQNHAYJEFI-CISYCMJJSA-N
rxn:3:50803:3207:133684,CC(C)(CNC(=O)c1ccc(-n2cc(Cc3ccc(F)c(F)c3F)nn2)cc1)c1ccccc1,RUOSCPMQUKCVSO-UHFFFAOYSA-N
rxn:3:60338:3205:120743,CC(C)(CC1CCCC1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,JFCTVUGBQYYAHD-UHFFFAOYSA-N
rxn:3:60338:8818:118756,O=C(N[C@H](c1ccoc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C34CCC(F)(CC3)C4)nn2)c1,BDUDGOCHLPJPNQ-XPWZEYHZSA-N
rxn:3:59820:7012:88237,O=C(NOC1CC1)c1cc(-n2cc(Cn3nccn3)nn2)cc(C(F)(F)F)c1,TUVHWLSPJJEIBX-UHFFFAOYSA-N
rxn:3:60338:2123:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,YAMJJSJHNUUQDV-UHFFFAOYSA-N
rxn:3:50803:32083:84864,C=C1CC(c2cn(-c3ccc(C(=O)NC(C)C4(c5ccccc5)CC4)cc3)nn2)C1,ZGMYQXRSCNFCKW-UHFFFAOYSA-N
rxn:3:50803:23188:70710,Cc1cc2c(cc1C)[C@@H](NC(=O)c1ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc1)CC2,AAVXQJNQHUKSKH-QHCPKHFHSA-N
rxn:3:50803:2123:106560,Cc1ccccc1C(C)C(C)NC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,SATUJNNHVIIBHC-UHFFFAOYSA-N
rxn:3:50803:3205:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,KVRMRGQDTNCHSA-GITCGBDTSA-N
rxn:3:60338:1728:103392,CC(C)[C@H](CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1)c1ccccc1,AZCRFLDEBPOEOY-IBGZPJMESA-N
rxn:3:50803:2123:81773,C[C@H](NC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)C1(c2ccccc2)CC1,URSXGULZHSEMHM-KKFHFHRHSA-N
rxn:3:60638:2758:127758,Cc1cc(-n2cc(CC(F)F)nn2)ccc1C(=O)NCC1(c2c(C)cccc2C)CC1,IUKOUYUHOARMOM-UHFFFAOYSA-N
rxn:3:60338:8781:129136,C=CCc1cn(-c2cc(C(=O)NCC(C)c3c(C)cc(C)cc3C)ccc2C(F)(F)F)nn1,IFJLSAPRBWLFTP-UHFFFAOYSA-N
rxn:3:50803:28725:133684,CC(C)(CNC(=O)c1ccc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)cc1)c1ccccc1,KGIWVNVBLVICMA-IZAXUBKRSA-N
rxn:3:50803:39714:102957,N#CCCCc1cn(-c2ccc(C(=O)NCC3(c4ccccc4)CCC3)cc2)nn1,DMSQXLRBPJXJOI-UHFFFAOYSA-N
rxn:3:50803:12191:129136,Cc1cc(C)c(C(C)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)c(C)c1,CUTKYNLBQZKDDZ-NWZLQDFTSA-N
rxn:3:60338:32622:118756,O=C(N[C@H](c1ccoc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,HHZLLKYZTIIIAK-JTSKRJEESA-N
rxn:3:60338:11968:72897,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)c1cccc2c1CCC2,LIRJCXLNZNFQBG-HNNXBMFYSA-N
rxn:3:50803:31532:139505,CCC(CNC(=O)c1ccc(-n2cc(C3(F)CCC3)nn2)cc1)c1ccccc1C,QSABXIJCQNDGRA-UHFFFAOYSA-N
rxn:3:60580:27834:85297,C=CC[C@@H](C(=O)NC1C2CC2C2CC21)n1cc(-c2ccc3ccc(C)cc3n2)nn1,GQQSAESNSWNXQM-ORECSMLDSA-N
rxn:1:62688:4282,CC(=O)C(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(C)C,VWNPRVBGDDNGRN-UHFFFAOYSA-N
rxn:1:49432:32580,Cc1cc2c(-c3cn(C4(CI)CCNC4)nn3)cc(Cl)nc2[nH]1,MVAFKNRNEPFYAA-UHFFFAOYSA-N
rxn:1:62688:2250,CN1CCC(N)(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,OOBYCEGFSRPQSP-UHFFFAOYSA-N
rxn:1:62388:22673,COC1CCC1n1cc(-c2cncc(-n3nc(C)c(I)c3Cl)c2)nn1,MROKDDUWMQZFRK-UHFFFAOYSA-N
rxn:1:43689:5590,CC(C)(Oc1ccc(I)cc1)c1cn(CC#Cc2nc(Br)ccc2O)nn1,HWXKGEMKMMIEMP-UHFFFAOYSA-N
rxn:1:65748:17743,O=C1Nc2c(Br)cc(-c3cn(CC=Cc4ccc(O)nn4)nn3)cc2C12CCCCC2,OJZVBJVEUNBZDB-UHFFFAOYSA-N
rxn:1:60111:1598,C[Si](C)(C)OC(C#N)c1cn(I)nn1,PWCCZQCVMDIKOC-UHFFFAOYSA-N
rxn:1:62688:31836,Cc1cc(C#N)ncc1-c1cn(-c2cc(I)cc(I)c2I)nn1,VLQTYOYGVVPCQI-UHFFFAOYSA-N
rxn:1:60111:28450,Cl[C@@H]1C[C@@H]1c1cn(I)nn1,ZVUVSVVQLPXSHB-IUYQGCFVSA-N
rxn:1:47169:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3c(Cl)ccnc3Cl)nn2)c(C)c1Br,ZHVATRXMAWNZSN-UHFFFAOYSA-N
rxn:1:47486:31405,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(F)cc(Cl)c3Br)nn2)c(Cl)c1Cl,OMGIOGKSASAHNT-UHFFFAOYSA-N
rxn:1:62688:7112,CC(CCBr)c1cn(-c2cc(I)cc(I)c2I)nn1,JOFDVUCKBHOULK-UHFFFAOYSA-N
rxn:1:62688:6518,CC(C)(CBr)CCc1cn(-c2cc(I)cc(I)c2I)nn1,RRPBMRUBQUGLPH-UHFFFAOYSA-N
rxn:1:59968:1031,O=C1OCC(n2cc(-c3ccc(Br)o3)nn2)=C1Br,FUOYHRSUKKXESD-UHFFFAOYSA-N
rxn:1:53562:11793,CC(CO)Cc1cn(Cc2ccc(Br)cc2I)nn1,DJFIUSKPRJFXBV-UHFFFAOYSA-N
rxn:1:47828:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cccc(C(=O)O)c4N)nn3)cc21,CHDJEHVJMCZVLR-UHFFFAOYSA-N
rxn:1:41727:7252,CC(C)[C@H](N)c1cn(CC=Cc2c(Br)cccc2Br)nn1,FKXVFWAMPILRMQ-HNNXBMFYSA-N
rxn:1:40432:5582,Nc1ccc(Cl)c(-n2cc(C3(Oc4cccc(I)c4)CCCC3)nn2)c1,XPCHDASDSCOTRD-UHFFFAOYSA-N
rxn:1:48599:38145,Cc1n[nH]c(N)c1C(O)C(O)CCn1cc(-c2cc(I)ccc2Cl)nn1,XJXIMDGKMQKHIX-UHFFFAOYSA-N
rxn:1:47936:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cc(Cl)cc(C(=O)O)c4N)nn3)cc21,NIKBCVPHMSBEOT-UHFFFAOYSA-N
rxn:1:62388:22677,COC1CCC1n1cc(-c2cncc(-n3nc(C)c(I)c3Br)c2)nn1,IHDSLWIPTLQDAD-UHFFFAOYSA-N
rxn:1:53562:5460,N[C@H](c1cn(Cc2ccc(Br)cc2I)nn1)C1CCC1,WITZSZXNOSZIPP-AWEZNQCLSA-N
rxn:1:59909:667,CC(=O)OC(CCCl)c1cn(-c2cc(Cl)c(Br)cc2Cl)nn1,UBNZKFZHGXXBEK-UHFFFAOYSA-N
rxn:1:62688:11739,CC(CCN)c1cn(-c2cc(I)cc(I)c2I)nn1,SLHGVIOJOXXEPJ-UHFFFAOYSA-N
rxn:1:53562:23636,O[C@@H]1CCC[C@@H]1c1cn(Cc2ccc(Br)cc2I)nn1,VFHYRLOTQJIARQ-BXUZGUMPSA-N
rxn:1:64958:8693,C[Si](C)(CCCI)c1cn(CC2CC(=O)N(c3ncc(Br)c(Cl)n3)C2)nn1,QIPYUQRBWWYUAW-UHFFFAOYSA-N
rxn:1:45202:3001,CCN1C(=O)C(Cl)=C(n2cc(-c3cc(F)c(Cl)nc3Cl)nn2)C1O,ZHJSXQMBQLQUNA-UHFFFAOYSA-N
rxn:1:62688:3274,O=C1CC2(C1)CC(c1cn(-c3cc(I)cc(I)c3I)nn1)C2,JRNASLOTPBTCPP-UHFFFAOYSA-N
rxn:1:62688:23111,FC(F)CC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,PLVJLKOJFTWMFA-UHFFFAOYSA-N
rxn:1:52703:2682,O=Cc1cc(Cl)cc(C2CC2CCn2cc(-c3cnc(Cl)cc3Cl)nn2)c1O,XGTKHMJCCYZUDQ-UHFFFAOYSA-N
rxn:1:59830:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(Cc3ccc(Br)o3)nn2)c1,OPIRVHGKZNGSDH-UHFFFAOYSA-N
rxn:1:53562:12179,CC(N)(c1cn(Cc2ccc(Br)cc2I)nn1)C(F)F,QRMMYFGMVYNRIA-UHFFFAOYSA-N
rxn:1:61592:27738,CC1(C)OB(c2ccc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)nc2)OC1(C)C,PLZDTEYGBVBQRO-LSDHHAIUSA-N
rxn:1:62688:11996,NCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,MSHAGUPWGZXNAS-UHFFFAOYSA-N
rxn:1:52879:22681,Cc1nn(-c2cncc(-c3cn(CCC4CC4c4cccc(C(=O)O)c4N)nn3)c2)c(I)c1I,DMIRKQNZJJUAOM-UHFFFAOYSA-N
rxn:1:62688:5287,CC(C)c1nnnn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,OZNNIJLSDDSRFL-UHFFFAOYSA-N
rxn:1:62688:23177,COC(=O)[C@@]1(N)C[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,XDJUIYQEIYCIQS-FUXBKTLASA-N
rxn:1:59968:17167,CCCc1cc(I)nn1-c1ccc(-c2cn(C3=C(Br)C(=O)OC3)nn2)cc1OC,LTXJNAUGEOGUBP-UHFFFAOYSA-N
rxn:1:52703:20555,Nc1c(-c2cn(CCC3CC3c3cc(Cl)cc(C=O)c3O)nn2)cnc(Cl)c1I,UEQYSYICDRGJGE-UHFFFAOYSA-N
rxn:5:197491:228711:223248,CCc1c[nH]c2cc(-c3cnc4[nH]c(=O)ccc4c3)c(-c3cc(C)cnc3C#N)cc12,LXUVMNUCWWUGCY-UHFFFAOYSA-N
rxn:5:199091:226676:228757,COc1cnc(C)cc1-c1ccnc2cc(-c3ccc(-n4cccn4)cc3F)c(C)cc12,OVOVTBJZLDMARC-UHFFFAOYSA-N
rxn:5:183066:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3c2CCCC3=O)c1,LKENKHFKDICZNX-UHFFFAOYSA-N
rxn:5:179414:223248:228259,COC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(OC)c2F)c1C,KVQAEELLPZNPSK-UHFFFAOYSA-N
rxn:5:181424:226826:223248,COc1c(C)ccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C(F)(F)F)c1F,LUFFIWWVMLOCCH-UHFFFAOYSA-N
rxn:5:179982:223248:227074,CCOc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(OC(C)C)c1C,IJIWUXVRESAXQD-UHFFFAOYSA-N
rxn:5:181406:223248:225605,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2OC2CCCC2)c1C,VFVZTTIWKVVJTJ-UHFFFAOYSA-N
rxn:5:194936:223456:225651,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(-c2cnn(C)c2)c1,MZUVZFSWXARBTD-UHFFFAOYSA-N
rxn:5:181957:225798:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(OC3CCOCC3)nc2)cc1,KFQFVPFPMAVVKT-UHFFFAOYSA-N
rxn:5:198636:225514:223456,O=c1ccc(-c2cc3cccc(-c4cccc5c4OCC4(CC4)CO5)c3cn2)n[nH]1,LEMHZVPYSJIEJL-UHFFFAOYSA-N
rxn:5:181279:228204:223248,CCc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C#N)c1F,LTTDFOFVKKGEHR-UHFFFAOYSA-N
rxn:5:195609:227923:223248,CCOc1ccc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],DNRFXAQIGYAHMM-UHFFFAOYSA-N
rxn:5:182635:223320:223456,Cc1cc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c2cn[nH]c2c1,FXNJADKYXSIXBI-UHFFFAOYSA-N
rxn:5:195609:227355:223248,CCOc1ccc(C)c(F)c1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],VCXLREVKNCKCFY-UHFFFAOYSA-N
rxn:5:191767:223248:227107,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C3CC3)c2F)c1[N+](=O)[O-],GMRRCFNNBODPQZ-UHFFFAOYSA-N
rxn:5:182506:223248:227664,Cc1cc(-c2c(C)cccc2-c2cnc3[nH]c(=O)ccc3c2)cc(C(F)(F)F)c1,PWEOSJAZAZOWBO-UHFFFAOYSA-N
rxn:5:191767:223248:227995,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C)c2OC)c1[N+](=O)[O-],GRGLAAGOJLZOHY-UHFFFAOYSA-N
rxn:5:182891:223456:223112,CC(C)c1ccc2[nH]ncc2c1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,QFTYGDMYEPPQEJ-UHFFFAOYSA-N
rxn:5:195608:223248:226924,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(C)cc2[N+](=O)[O-])c(C)c(C2CC2)c1,LBJOSTOISNAKMA-UHFFFAOYSA-N
rxn:5:191767:223248:225605,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2OC2CCCC2)c1[N+](=O)[O-],OIITUAIUUGCURU-UHFFFAOYSA-N
rxn:5:191767:223248:227358,CCOc1cc(C)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(OC)c2[N+](=O)[O-])c1F,DMCNZGRFCKKRQE-UHFFFAOYSA-N
rxn:5:188515:223248:228204,CCCOc1nccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C#N)c1F,HAJLKZKKPSMNLY-UHFFFAOYSA-N
rxn:5:199058:223248:227034,Cc1ccc2c(-c3c(C#N)cccc3C3CC3)ccnc2c1-c1cnc2[nH]c(=O)ccc2c1,QMMXZALUFVCWCW-UHFFFAOYSA-N
rxn:5:198418:223324:227922,CCc1cc(OC)ccc1-c1noc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,XLSCJHWSDGBDGT-UHFFFAOYSA-N
rxn:5:182637:228204:223248,Cc1cc(C#N)c(F)c(-c2cc3occc3cc2-c2cnc3[nH]c(=O)ccc3c2)c1,AAOGTHIQJWOVBV-UHFFFAOYSA-N
rxn:5:195608:223248:227995,COc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],SZLKXDINLOOWKH-UHFFFAOYSA-N
rxn:5:180876:223248:227447,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1c(F)ccc(C2CC2)c1F,RRXIZVRMAZBNMY-UHFFFAOYSA-N
rxn:5:198435:228599:223456,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)cc1C,DVNJOAUKWBUHKR-UHFFFAOYSA-N
rxn:5:199082:223456:227827,Cc1ccc(C2CC2)cc1-c1nc2cc(-c3ccc(=O)[nH]n3)ccc2cc1C,OGMQVWCXXPQFDP-UHFFFAOYSA-N
rxn:5:196765:223373:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1c(F)ccc2[nH]ncc12,QSCHBBZMIYUJFM-UHFFFAOYSA-N
rxn:5:195463:223248:228204,Cc1cc(C#N)c(F)c(-c2cc(C#N)c(C)cc2-c2cnc3[nH]c(=O)ccc3c2)c1,IWLYKNNJYFEWJO-UHFFFAOYSA-N
rxn:5:181957:223314:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3[nH]ncc3c2C)cc1,GWKAASGMQQFVKZ-UHFFFAOYSA-N
rxn:5:194941:223248:227369,N#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc(F)ccc1OC1CC1,JCGTYKYTVABOMH-UHFFFAOYSA-N
rxn:5:195609:227821:223248,CCc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],YGUJEJOKGOUJCT-UHFFFAOYSA-N
rxn:5:199092:227036:223369,Cc1cc(-c2cc(C3CC3)ccc2C#N)c2nccc(-c3cc(F)c4cn[nH]c4c3)c2c1,TUAWUXBXDSWVGG-UHFFFAOYSA-N
rxn:5:182843:229301:226854,COc1ccc(F)c(-c2cc(-c3cccnn3)cc3c2CCC3=O)c1[N+](=O)[O-],XLVUPYAMEUGONN-UHFFFAOYSA-N
rxn:5:196412:223248:229045,Cc1cc(F)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(-c3cnco3)c2C)c1,DNJSPVILYJCQDG-UHFFFAOYSA-N
rxn:5:196340:227031:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1ccc(C2CC2)cc1C#N,PSDSTDSWQWWLIJ-UHFFFAOYSA-N
rxn:5:183061:227302:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)cnc1OC(C)C,WGKCYUZCOOKHDK-UHFFFAOYSA-N
rxn:5:195912:223456:223329,Cc1ccc2cn[nH]c2c1-c1ccc(-c2cnc(-c3ccc(=O)[nH]n3)o2)cc1,JZAWDSLRJKXVDU-UHFFFAOYSA-N
rxn:5:198621:227947:223373,Cc1cc(C#N)cc(C)c1-c1cccc2c(-c3c(F)ccc4[nH]ncc34)ccnc12,LQJFHTPSTPKBIG-UHFFFAOYSA-N
rxn:5:198634:228234:223456,O=c1ccc(-c2cc3cc(-c4c(C5CC5)ccnc4F)ccc3cn2)n[nH]1,FXYKTSYEIUBUMW-UHFFFAOYSA-N
rxn:5:176997:223456:226133,Cc1c(C#N)cc(C2CC2)cc1-c1cc(-c2ccc(=O)[nH]n2)ccc1OCC1CC1,HEESJJMRLOEUFW-UHFFFAOYSA-N
rxn:5:198634:227206:223456,Cc1c(-c2ccc3cnc(-c4ccc(=O)[nH]n4)cc3c2)ccc2c1COC2=O,IDKOOXDDRXAHSN-UHFFFAOYSA-N
rxn:5:192966:227206:223456,Cc1cc(Oc2ccc(-c3ccc(=O)[nH]n3)cc2)ncc1-c1ccc2c(c1C)COC2=O,SZZXTWXARUISHN-UHFFFAOYSA-N
rxn:5:182891:223343:227148,Cc1cc2c(cnn2C)cc1C1CCc2c(-c3ccc4c(c3)NC(=O)C4)cccc21,GMTXBNQYVBKNBV-UHFFFAOYSA-N
rxn:5:183190:226431:223456,CC1(C)Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCCC3)c(F)c2)C1=O,ZZKZCKWEFIGAKR-UHFFFAOYSA-N
rxn:5:195608:223248:227955,Cc1cnc(C(C)C)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(C)cc2[N+](=O)[O-])c1,FKTRZKOFYJDXHX-UHFFFAOYSA-N
rxn:5:182891:223324:227997,Cc1cc(-c2cccc3c2CCC3c2cc(C3CC3)ccc2F)cc2[nH]ncc12,MTHHYGAVTWZXCR-UHFFFAOYSA-N
rxn:5:181957:228917:223456,COc1cc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)cnc1F,KKLXMLYQSPEFPW-UHFFFAOYSA-N
rxn:5:179537:227365:223456,CCOc1cc(C)c(-c2cc(C)c(F)c(OCC)c2)cc1-c1ccc(=O)[nH]n1,YQZCDLJKXMUHSO-UHFFFAOYSA-N
rxn:5:198630:223456:226867,O=c1ccc(-c2ccc3cc(-c4c(F)cccc4OC(F)(F)F)cnc3c2)n[nH]1,ZWFKDCIWJJYWTJ-UHFFFAOYSA-N
rxn:5:194934:226134:223367,C#Cc1nc(-c2cnc3[nH]ccc3c2F)ccc1-c1cc(C#N)cc(C2CC2)c1C,UOCSGPMDTIHHHU-UHFFFAOYSA-N
rxn:5:191767:223248:226945,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc3cccnc23)c1[N+](=O)[O-],WAKLXAYIKVJOBO-UHFFFAOYSA-N
rxn:5:182851:226349:223456,CC(C)(C)Oc1cc(F)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCCO3)c1,UFEVQVCNVMAKML-UHFFFAOYSA-N
rxn:5:191767:223248:227294,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2OC(C)C)c1[N+](=O)[O-],VYKMSYJPKQIMFZ-UHFFFAOYSA-N
rxn:5:180876:223456:226070,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(ccn2C(C)C)c1,CUEOVCXCICRYMW-UHFFFAOYSA-N
rxn:5:182739:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3c2OCC3)c1,YRFCMDXVOBWVOM-UHFFFAOYSA-N
rxn:5:181420:223248:226826,COc1cc(C)cc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C(F)(F)F)c1F,JZOWRWUXUNGXLE-UHFFFAOYSA-N
rxn:5:183061:223147:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C3CNCCO3)cc2)C1=O,BSARKWDIIHMJFD-UHFFFAOYSA-N
rxn:5:198685:228044:223456,Cc1cc(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c2nccn2c1,LPORVXDQXBBZRR-UHFFFAOYSA-N
rxn:5:198645:223456:228590,Cc1cccc(-c2ccc3cc(-c4ccc(=O)[nH]n4)cnc3c2)c1C#N,ITYNFDCRVDLMPZ-UHFFFAOYSA-N
rxn:5:198435:226326:223456,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)c2F)CC1,WRNKAWNJAOVBCB-UHFFFAOYSA-N
rxn:5:180875:223248:227664,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2)c1,PIOHPNXQTLFBPZ-UHFFFAOYSA-N
rxn:5:192565:223456:226420,N#CC1(c2ccc(-c3ccc(=O)[nH]n3)cc2-c2ccc(F)c(N3CCCC3)c2)CCC1,IMDDVSPUSAVLEM-UHFFFAOYSA-N
rxn:5:198920:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc3cc[nH]c3c2C)c1,RPSBVKFRGHWFGS-UHFFFAOYSA-N
rxn:5:180876:226836:223456,C#Cc1ccc(-c2cn(C(C)C)nc2C(F)(F)F)cc1-c1ccc(=O)[nH]n1,IPZZAVINERPLLF-UHFFFAOYSA-N
rxn:5:179173:223456:226710,CO/C=C/c1c(-c2ccc(=O)[nH]n2)cccc1-c1ccc(F)c([Si](C)(C)C)c1F,IYINEKBWNTUCCY-OUKQBFOZSA-N
rxn:5:177277:227106:223456,Cc1cc(F)c(-c2cc(OCC(C)C)cc(-c3ccc(=O)[nH]n3)c2)cc1C1CC1,LXFZHRLDAIQVMN-UHFFFAOYSA-N
rxn:5:198657:223315:223373,Cc1ccc2[nH]ncc2c1-c1ccnc2c(-c3c(F)ccc4[nH]ncc34)cccc12,GZBNTWFXIXYOSJ-UHFFFAOYSA-N
rxn:5:180874:226331:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2(C#N)CC2)cc1F,LUKOJZKNVNIMNU-UHFFFAOYSA-N
rxn:5:180677:223456:227447,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1c(F)ccc(C2CC2)c1F,UCVGNMRWJGDHOL-UHFFFAOYSA-N
rxn:5:182842:225499:223456,O=C1CCc2c1cc(-c1ccc(=O)[nH]n1)cc2-c1ccc(C2CCCCC2)cc1F,IETPHFWEJXIZHO-UHFFFAOYSA-N
rxn:5:199055:228630:223456,CCc1cc(F)cc(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2)c1,GVSSSDWKLUOVBT-UHFFFAOYSA-N
rxn:5:191678:225515:223456,CCOc1cc(-c2cccc3c2OCC(C)(C)CO3)cnc1-c1ccc(=O)[nH]n1,FLCOLBWGJNRRKY-UHFFFAOYSA-N
rxn:1:60111:31078,ClC1CC1c1cn(I)nn1,ZVUVSVVQLPXSHB-UHFFFAOYSA-N
rxn:1:59614:31214,CC1(C)OB(C(F)=C(Cn2cc(CBr)nn2)c2ccc(Cl)cc2Cl)OC1(C)C,AYFHIVRDCMYHEV-UHFFFAOYSA-N
rxn:1:48599:1517,Cc1n[nH]c(N)c1C(O)C(O)CCn1cc(-c2cccc(I)c2)nn1,RKHGDWPYJXUUEQ-UHFFFAOYSA-N
rxn:1:62588:26962,O=C1CC(c2cn(C3CCCC3I)nn2)CN1c1ncc(Br)nn1,RWRZNWFKBOUMMJ-UHFFFAOYSA-N
rxn:1:61592:6442,CC1(C)OB(c2cnn(Cc3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)OC1(C)C,FOVZRNJLZOUYDR-UONOGXRCSA-N
rxn:1:59110:12244,Oc1ccc(Br)nc1CCCCn1cc(COc2cc(Br)ccc2I)nn1,XNBKUFDKHPSYKD-UHFFFAOYSA-N
rxn:1:49432:38928,O=C(Cl)CCCc1cn(C2(CI)CCNC2)nn1,LSVNMRDCSZJZJF-UHFFFAOYSA-N
rxn:1:49433:2239,NC(C(=O)c1cn(C2(CI)CNC2)nn1)C1CC1,MYSAOQVCRHOQQV-UHFFFAOYSA-N
rxn:1:42669:23749,Nc1ccc(C#CCn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c(Cl)c1F,WCRZTEMADTYZTH-XBXGTLAGSA-N
rxn:1:55502:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cnc(O)cc4C)nn3)cc21,ZANFYCAXBYNIPK-UHFFFAOYSA-N
rxn:1:57112:24238,Oc1ccc(CCCn2cc(-c3cc(Br)ccc3I)nn2)nn1,WPIYBPDCKZWAJJ-UHFFFAOYSA-N
rxn:1:62688:31542,N[C@H]1CCCC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,HXPRFRRAQYSPGS-KOLCDFICSA-N
rxn:1:62688:5592,Ic1ccc(OC2(c3cn(-c4cc(I)cc(I)c4I)nn3)CCCC2)cc1,NBEHGWGCJRGXJD-UHFFFAOYSA-N
rxn:1:57512:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4nc(Br)ccc4O)nn3)cc21,DLUMKXKCDNFIGZ-UHFFFAOYSA-N
rxn:1:53786:31313,Nc1cccc(Cl)c1C1C(CCn2cc(-c3ccc(=O)[nH]n3)nn2)C1(F)F,RHBVXITXUPUSRY-UHFFFAOYSA-N
rxn:1:62688:24121,FC(F)CN1CCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,OVYDWFVMVKAXCM-UHFFFAOYSA-N
rxn:1:55502:17760,Cc1cc(O)ncc1C1CC1Cn1cc(-c2cc(I)c3c(c2)C(C2CC2)C(=O)N3)nn1,RXYUCGQLMNEFOU-UHFFFAOYSA-N
rxn:1:47828:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cccc(C(=O)O)c4N)nn3)cc21,LOEQKOWVLRRETP-UHFFFAOYSA-N
rxn:1:59847:38316,O[C@@H]1CCC[C@H]1Cc1cn([C@@H]2CCCCC[C@H]2I)nn1,ULYZSRISIBVVTK-ZGKBOVNRSA-N
rxn:1:59109:12244,Oc1ccc(Cl)nc1CCCCn1cc(COc2cc(Br)ccc2I)nn1,MCZOCZBEMFCHSQ-UHFFFAOYSA-N
rxn:1:62688:1400,OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC2(CC2)CC1,JKZUEPFGKFQQLI-UHFFFAOYSA-N
rxn:1:62688:2167,CC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCN1,SRHMYOWGVLYUOX-UHFFFAOYSA-N
rxn:1:62688:3632,NNC(=O)c1cccn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,BWNYQTYWGDFYAW-UHFFFAOYSA-N
rxn:1:62688:2042,C[C@]1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCN1,IMTAABVBWREYAB-CYBMUJFWSA-N
rxn:1:59629:1570,COc1ccc(-n2cc(COc3c(I)cc(C=NO)cc3I)nn2)cc1Cl,XATHCVJOEKCOEO-UHFFFAOYSA-N
rxn:1:65438:70,O=C(CBr)OCc1cn(Cc2ccc(I)c(Cl)c2)nn1,UPCHITRCFXFUEZ-UHFFFAOYSA-N
rxn:1:62688:6167,O=c1c(=O)n(C2CCCC2)ccn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,IJMZNOVSIYYDEA-UHFFFAOYSA-N
rxn:1:64362:14014,CC(C)Oc1ccc(Br)cc1-c1cn(CC2CC(=O)N(c3c(Cl)ccnc3Cl)C2)nn1,CSOHODNUSOBWNW-UHFFFAOYSA-N
rxn:1:62688:38921,CC(C)C(C)(O)c1cn(-c2cc(I)cc(I)c2I)nn1,GOIICPRHAUAOQD-UHFFFAOYSA-N
rxn:1:62688:3265,CNC(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,LQOHDGDCECRHMK-UHFFFAOYSA-N
rxn:1:62388:22681,COC1CCC1n1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,GKJSWBQYOXZDOK-UHFFFAOYSA-N
rxn:1:49432:1554,O=c1c(Br)cc(Cl)nn1Cc1cn(C2(CI)CCNC2)nn1,NVGHWMBFCYUHEK-UHFFFAOYSA-N
rxn:1:62688:32188,CC(C)n1nncc1-c1cn(-c2cc(I)cc(I)c2I)nn1,XXFDTDCQBNWXJW-UHFFFAOYSA-N
rxn:1:41718:2670,CC(c1cn(-c2cc(Br)ccc2I)nn1)C1CCOCC1,NWVKPMCEWAEQMH-UHFFFAOYSA-N
rxn:1:62688:31071,CC(C)C(N)C(=O)OCc1cn(-c2cc(I)cc(I)c2I)nn1,YUWPLTQZQZOPFN-UHFFFAOYSA-N
rxn:1:42933:26750,CC(=O)c1ccc(C#CCn2cc(C3CC(=O)N(c4ccc(I)nn4)C3)nn2)c(Cl)c1,QCMMQZPAFHEEDN-UHFFFAOYSA-N
rxn:1:44058:17764,Cc1nc(Cl)ncc1C#CCCn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,PBWSRPGVNWFHQW-UHFFFAOYSA-N
rxn:1:62688:1227,CC1(C)CCC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,QPOKBOISHGDYQF-UHFFFAOYSA-N
rxn:1:55948:3729,COC(C)C(N)c1cn(CCI)nn1,AOYBNGHXGDJYHO-UHFFFAOYSA-N
rxn:1:42667:26936,Nc1cc(Cl)c(C#CCn2cc(C3CC(=O)N(c4nc(Cl)ncc4Cl)C3)nn2)c(Cl)c1,JIDZQKVNLIACKQ-UHFFFAOYSA-N
rxn:1:40253:39842,NC(c1cn(CC=Cc2cc(Cl)c(Cl)cc2Cl)nn1)c1ccccc1Cl,ZSBONJNWTZGTRM-UHFFFAOYSA-N
rxn:2:125298:169205,Cc1c(-c2ccc3c(c2)C(Nc2cccn4c(C5CCC5)nnc24)CC3)ccc2cc[nH]c12,MBRGLZOELSIOFX-UHFFFAOYSA-N
rxn:2:138879:88169,Cc1nc2c(NC(c3ccc4c(c3)CCO4)C(C)C)n[nH]c(=O)n2n1,AIULUMKZGYTPDE-UHFFFAOYSA-N
rxn:2:79526:172994,CCc1nnc2c(NC3CCCc4ccc(-c5cccc6[nH]ccc56)cc43)nccn12,OEIQBQZLIYTVNO-UHFFFAOYSA-N
rxn:2:116649:169750,Cc1c(C(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3ccc4[nH]cnc4c3C)cc21,NGBHZEHJXALZQG-UHFFFAOYSA-N
rxn:2:137800:172223,COc1cccc(-c2cc3ccccc3o2)c1C(C)Nc1cccnc1-c1nnnn1C(C)C,URFJTZCJQYAHTF-UHFFFAOYSA-N
rxn:2:135685:162193,CCn1nnnc1-c1ncccc1NC(C)c1ccccc1-c1ccc2[nH]c(=O)oc2c1,DXAXRUQUFJTUFM-UHFFFAOYSA-N
rxn:2:98955:169205,Cc1c(-c2ccc3c(c2)C(Nc2[nH]nc4c2CCCC4C)CC3)ccc2cc[nH]c12,MLOKCZCOKZFZAB-UHFFFAOYSA-N
rxn:2:116649:169969,COc1cc(-c2ccc3c(c2)C(Nc2[nH]nc(C(C)(C)C)c2C)CCC3)cc2[nH]ccc12,YSTYISXKNVEGDF-UHFFFAOYSA-N
rxn:2:130925:107573,CCC(C)c1ccc2c(c1)C(Nc1c(C)ccn3c(C(C)C)nnc13)CCC2,CTHVGLLAVRDWSS-UHFFFAOYSA-N
rxn:2:92749:134481,COc1c(C(Nc2nnn[nH]2)C2CCC2)cc(C)cc1C(C)(C)C,KLORHGQDLPBYTI-UHFFFAOYSA-N
rxn:2:73954:167433,COc1cc(C)c(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CC3)c(OC)c1,CYALBIFKAMZEIE-UHFFFAOYSA-N
rxn:2:74989:161441,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc3[nH]c(=O)[nH]c3c2)n(C)c1C,SJUTWQFJUIDQGX-UHFFFAOYSA-N
rxn:2:76660:121548,CCC(C)c1noc(NC2CCCc3ccc(N4CCCC4)cc32)c1C,NKBHZNDESYUKAG-UHFFFAOYSA-N
rxn:2:91847:94395,Cc1ccc2c(c1)C(Nc1[nH]nc(CC3CCCC3)c1C)C(C)(C)CC2,ANRXZDUASABUPV-UHFFFAOYSA-N
rxn:2:123678:149417,Cc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)noc1C(C)C,HHXVXCSRZKXZJW-UHFFFAOYSA-N
rxn:2:95534:172994,Cc1c(NC2CCCc3ccc(-c4cccc5[nH]ccc45)cc32)nnn1C(C)C,OTUHOXCMPJQLGU-UHFFFAOYSA-N
rxn:2:72054:169205,Cc1cc(CC(C)C)nnc1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,WLWUYAFEALKJEP-UHFFFAOYSA-N
rxn:2:125960:163807,Cc1c(-c2ccc3c(c2)C(Nc2nccn4c(CC(C)C)nnc24)CCO3)ccc2c1cnn2C,KXQGXWJBNPOZAS-UHFFFAOYSA-N
rxn:2:79526:167433,CCc1nnc2c(NC3CCc4ccc(-c5c(C)cc(OC)cc5OC)cc43)nccn12,ABGFUBFVOZCLCE-UHFFFAOYSA-N
rxn:2:95534:169205,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C)CC3)ccc2cc[nH]c12,CGBMQITVQQFLBG-UHFFFAOYSA-N
rxn:2:143189:159172,COc1ccc(-c2cc(C(C)Nc3nc4c(ncn4N=O)c(=O)[nH]3)ccc2C)cc1OC,SWUPYVKHNLYCHK-UHFFFAOYSA-N
rxn:2:74989:131858,CCCC(Nc1cccnc1-c1nnnn1CCC)c1cccc(C(C)(C)C)c1,YZIYZAMMKRPFFS-UHFFFAOYSA-N
rxn:2:101925:169750,CCCc1nnc2c(NC3CCCc4ccc(-c5ccc6[nH]cnc6c5C)cc43)nccn12,GEVMIYUPGFZRGM-UHFFFAOYSA-N
rxn:2:156874:161340,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1cc(-c2ccc(OC)c(OC)c2)on1,DTNLIZCHOLCECK-UHFFFAOYSA-N
rxn:2:152878:161340,CCCn1c(=O)oc2cc(NC(C)c3cc(-c4ccc(OC)c(OC)c4)on3)ccc21,PNWBCFGXXYJCOB-UHFFFAOYSA-N
rxn:2:137671:172026,Cc1cc(C(C)Nc2cccn3c(=O)ncnc23)ccc1-c1cccc2[nH]cc(C)c12,AIRAFQWTZLBNMQ-UHFFFAOYSA-N
rxn:2:108599:169205,CCC(CC)c1nnc2c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)nccn12,HDIAOHPPRDQWKH-UHFFFAOYSA-N
rxn:2:135685:152893,CCn1nnnc1-c1ncccc1NC(C)c1cn(-c2ccccc2)nc1[Si](C)(C)C,PUYKKCNFVYVGDL-UHFFFAOYSA-N
rxn:2:73954:169205,Cc1c(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CC3)ccc2cc[nH]c12,STRIPQODSYYNDD-UHFFFAOYSA-N
rxn:2:70791:163807,CCc1n[nH]c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)c1C,OEBJSNYYFWNSNE-UHFFFAOYSA-N
rxn:2:79526:159836,CCOc1cc(C)c(-c2ccc3c(c2)C(Nc2nccn4c(CC)nnc24)CO3)c(C)c1,OEFDSLCFAGIGLR-UHFFFAOYSA-N
rxn:2:120721:169205,CCn1nnc(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)c1C1CC1,MWRLRZXZZABGQN-UHFFFAOYSA-N
rxn:2:128130:169750,CCc1c(NC2CCCc3ccc(-c4ccc5[nH]cnc5c4C)cc32)nnn1C(C)C,ZWNJQQUIJBNNPY-UHFFFAOYSA-N
rxn:2:160626:150714,COc1ccc(-c2cncc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)c2)c(OC)c1OC,HWMOMUIDVYKGOZ-UHFFFAOYSA-N
rxn:2:68063:172686,CCCC(Nc1n[nH]c(=O)n1CC)c1ccc(-c2cccc(C)c2OC)cc1,RTYYMJHXVATPNI-UHFFFAOYSA-N
rxn:2:70791:149417,CCc1n[nH]c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)c1C,BSSMENMGICPFCU-UHFFFAOYSA-N
rxn:3:60338:32416:89131,CC1CCCCC1C1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)CC1,DRKRISSQZXXGFO-UHFFFAOYSA-N
rxn:3:54403:23188:92846,CC1(C)C2CCC(C2)C1(C)NC(=O)c1cccc(F)c1C1C(CCn2cc(CC3(C#N)CC(F)(F)C3)nn2)C1(F)F,YVFRFFVYXDXHBI-UHFFFAOYSA-N
rxn:3:50803:39714:112918,Cc1ccccc1C(F)(F)C(C)NC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1,RFMUNNXFPOMBPP-UHFFFAOYSA-N
rxn:3:60580:38333:116011,C=CC[C@@H](C(=O)NC(c1ccccc1C)C1CC1)n1cc(-c2cccc(F)c2)nn1,GUORQYHTMJBVLG-NQCNTLBGSA-N
rxn:3:50803:32195:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1)c1ccccc1,CAFXRZNYVUUZGR-UHFFFAOYSA-N
rxn:3:50803:2123:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,VFZCYENYWDJNPL-UHFFFAOYSA-N
rxn:3:50803:3122:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(C4(C(F)F)CC4)nn3)cc2)CC1,RXLZYVCOKPCNJU-UHFFFAOYSA-N
rxn:3:60580:38333:66732,C=CC[C@@H](C(=O)N[C@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2)nn1,XGKPDRTYPQOSNT-CYAFPOCWSA-N
rxn:3:60580:27842:85297,C=CC[C@@H](C(=O)NC1C2CC2C2CC21)n1cc(-c2ccc3c(C)cccc3n2)nn1,AONBCBGOMRSFGD-ORECSMLDSA-N
rxn:3:50803:2758:85242,CC1(C)C2CCC1(CCNC(=O)c1ccc(-n3cc(CC(F)F)nn3)cc1)C2,XHHOVYIPNGFZRR-UHFFFAOYSA-N
rxn:3:60582:881:74932,C=CC[C@H](C(=O)NC1CC1(C)CC)n1cc(-c2cc(C)cc(F)c2)nn1,FAJUXOMLDRPPGQ-PGYGNJIDSA-N
rxn:3:50803:28725:80394,N#C[C@H]1C[C@@H](c2cn(-c3ccc(C(=O)NCC4(Cc5ccccc5)CC4)cc3)nn2)C1,HRUWBTVVEHGJDZ-TYKWCNGQSA-N
rxn:3:60338:3205:87957,CC(C)(CC1Cc2ccccc2C1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,XKAPXWZXMKWAKE-UHFFFAOYSA-N
rxn:3:50803:8716:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)c1ccccc1,KAGQEBDNEHFYFC-UHFFFAOYSA-N
rxn:3:60582:2890:133847,C=CC[C@H](C(=O)NC1CC1(C)C1CC1)n1cc(-c2cccc(F)c2C)nn1,NOXAPYUPFGUNMI-LWEYNCJUSA-N
rxn:3:50803:8716:135366,CC(C)C(CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)c1ccccc1,AUQUMXPDRKPKPO-UHFFFAOYSA-N
rxn:3:60338:32416:110129,CCOc1ccc(CCNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)c(C)c1,YULLACGNMDPFAM-UHFFFAOYSA-N
rxn:3:50803:31361:84804,CC(NC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1)C1CCc2ccccc21,XZBJAYBYNKGOJU-UHFFFAOYSA-N
rxn:3:60582:3075:74826,C=CC[C@H](C(=O)NCC(CC)C1CC1)n1cc(-c2c(F)ccc(F)c2F)nn1,SJIDUMLISVZEAQ-RGUGMKFQSA-N
rxn:3:60582:38333:133645,C=CC[C@H](C(=O)NC(CCC)c1ccccc1)n1cc(-c2cccc(F)c2)nn1,FDZGQJWQQHUXEZ-LWMIZPGFSA-N
rxn:3:50803:12191:72189,C[C@@H](NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)C1CCc2ccccc21,UJNHMWHZFMAMGS-ITNCUJEKSA-N
rxn:3:49156:2538:133847,COCC(C(=O)NC1CC1(C)C1CC1)n1cc(-c2cc(F)ccc2C)nn1,MAGXHBWDNUCJSG-UHFFFAOYSA-N
rxn:3:60338:32416:103239,CCCOc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)C(C)(C)C)cc1,SWRBMDQVGAZARW-UHFFFAOYSA-N
rxn:3:60580:3254:85297,C=CC[C@@H](C(=O)NC1C2CC2C2CC21)n1cc(-c2ccc(C)c3ccccc23)nn1,OLEKWCASEKAIPZ-WFGSETELSA-N
rxn:3:50803:12191:137801,C[C@H](NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)C1CCc2ccccc21,UJNHMWHZFMAMGS-SDVFEXBUSA-N
rxn:3:60338:808:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCF)nn3)c2)c(C)c1,CTQVGOLGLZYAFH-UHFFFAOYSA-N
rxn:3:60580:881:91000,C=CC[C@@H](C(=O)NC1CC1C1CC1C)n1cc(-c2cc(C)cc(F)c2)nn1,XKZXNGSWBQAOJF-HPRXTNQISA-N
rxn:3:60580:38166:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cccc(C)c2)nn1,GWXFFWQJNTVHHN-SFHVURJKSA-N
rxn:3:60580:3254:66061,C=CC[C@@H](C(=O)N[C@H](C)C1CC(F)C1)n1cc(-c2ccc(C)c3ccccc23)nn1,AAGXYSLIHMGOKP-OSPVRFOGSA-N
rxn:3:50803:32416:139442,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)cc1C,SVUNHZBDFPOHBS-UHFFFAOYSA-N
rxn:3:60338:3205:140246,CCc1cccc(C(C)CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,NNNXXOANCJLKLZ-UHFFFAOYSA-N
rxn:3:50803:32621:103392,CC(C)[C@H](CNC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1)c1ccccc1,SJDAGLRFRKPXOB-IRLDBZIGSA-N
rxn:3:60582:9305:82149,C=CC[C@H](C(=O)NCC1(CC)CCC1)n1cc(-c2cc(F)ccc2F)nn1,OTUIHKKETTZQNZ-GOSISDBHSA-N
rxn:3:50803:23186:135366,CC(C)C(CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)c1ccccc1,HUOZYMIFOXRWPA-QUCQDJGISA-N
rxn:3:60338:32621:129189,O=C(N[C@H](CC1CC1)c1ccoc1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,IJPUOADZNJGLCG-VQIMIIECSA-N
rxn:3:50803:32622:124724,CC(NC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1)C(C)c1ccccc1,FCAQMIMXRHNWIL-UHYCVJNDSA-N
rxn:3:60338:32621:87957,CC(C)(CC1Cc2ccccc2C1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,OHULGZJKQFKREP-OAQYLSRUSA-N
rxn:3:60582:38333:117022,C=CC[C@H](C(=O)NC(c1ccccc1)C1CC1C)n1cc(-c2cccc(F)c2)nn1,ANZIJADZOWZGIT-DQHJXAGGSA-N
rxn:3:60338:2123:116455,CCCCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccco1,URCFKJWWDSHMTO-UHFFFAOYSA-N
rxn:3:50803:2998:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc(Cc3cc(F)cc(F)c3)nn2)cc1)c1ccccc1,KLJVNPSOQDYQKR-UHFFFAOYSA-N
rxn:5:179547:223248:225605,CCOc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2OC2CCCC2)c1C,ISBGYIKSLJCJGM-UHFFFAOYSA-N
rxn:5:179415:223234:227115,COC(=O)c1c(-c2ccc(-c3ncc[nH]3)cc2)ccc(C)c1-c1cc(C)c(C2CC2)cc1F,BDHBTJMYCDHHRT-UHFFFAOYSA-N
rxn:5:194934:227364:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1ccc(OC)c(C)c1OC,JKXKVWCEPPKWLJ-UHFFFAOYSA-N
rxn:5:181957:228637:223456,Cc1cc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c(C)cc1F,BHFZLOPIGGASAL-UHFFFAOYSA-N
rxn:5:191767:223248:227821,CCc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(OC)c1[N+](=O)[O-],WEYRBTWZLCIGPS-UHFFFAOYSA-N
rxn:5:196765:228123:223456,CCOc1cncc(C)c1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)cc1C,RUBFZAXCYPKXOB-UHFFFAOYSA-N
rxn:5:198418:223324:229292,Cc1occc1-c1noc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,ISVOUSLWTKAMNO-UHFFFAOYSA-N
rxn:5:179396:223456:225847,Cc1cc(F)ccc1-n1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(=O)C2CC2)cn1,VCLMCIZNEWJHEO-UHFFFAOYSA-N
rxn:5:180880:227370:223456,C#Cc1cc(-c2ccc(OC3CC3)c(F)c2)cc(-c2ccc(=O)[nH]n2)c1,SGAQVVIDBVIZHO-UHFFFAOYSA-N
rxn:5:180876:223456:227824,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CCC2)cc1,UTDUINDGKREOCA-UHFFFAOYSA-N
rxn:5:180882:226134:223367,C#Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1cnc2[nH]ccc2c1F,VFLCXSCLNWZUPE-UHFFFAOYSA-N
rxn:5:196333:223456:228110,CCc1cnc(C#N)cc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,UARQYZMLIZNLDQ-UHFFFAOYSA-N
rxn:5:180233:223456:223149,CCOc1cc2cn[nH]c2cc1-c1ccc(C(=O)c2ccc(-c3ccc(=O)[nH]n3)cc2)cc1C,NHVLILYQLLGSEZ-UHFFFAOYSA-N
rxn:5:191767:223248:227349,COc1cc(C)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(OC)c2[N+](=O)[O-])c1OC,RPMKOPODAWTTGT-UHFFFAOYSA-N
rxn:5:195323:223248:226826,COc1nccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C(F)(F)F)c1F,AHWCKCVAYSFBNF-UHFFFAOYSA-N
rxn:5:178713:228207:223456,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cnc1F,RKKRJRMTIAGBDZ-UHFFFAOYSA-N
rxn:5:195077:223248:226924,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])c(C)c(C2CC2)c1,FWQCSLSKUQLCCA-UHFFFAOYSA-N
rxn:5:197414:225602:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3cc(C4(C#N)CCC4)ccc3F)c12,ZNAUHZXXOLDLEL-UHFFFAOYSA-N
rxn:5:191767:223248:227982,COc1cc(C)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(OC)c2[N+](=O)[O-])c1C,SBIBKYFBSGTXPZ-UHFFFAOYSA-N
rxn:5:198676:226826:223248,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3ccncc23)c(F)c(C(F)(F)F)c1,MACAOQNBNHKHJY-UHFFFAOYSA-N
rxn:5:195608:223248:228516,CCc1cc(C)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(C)cc2[N+](=O)[O-])c1,DJABRNZSBRAWBN-UHFFFAOYSA-N
rxn:5:194934:226134:223380,C#Cc1nc(-c2ccc3oc(=O)[nH]c3c2)ccc1-c1cc(C#N)cc(C2CC2)c1C,WWONPEAUXGSTOS-UHFFFAOYSA-N
rxn:5:181957:223341:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(c2)CC(=O)N3)cc1,CRADORGDADFFJZ-UHFFFAOYSA-N
rxn:5:199082:223456:227828,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C2CC2)c1C,CORWMBJCCUCFSI-UHFFFAOYSA-N
rxn:5:179547:223248:228204,CCOc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C#N)c2F)c1C,SICAOPMDFZIBEJ-UHFFFAOYSA-N
rxn:5:194935:227831:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)c(-c2cc(C)c(CC)c(C)c2)cn1,ZHLIBXYSGNUZKU-UHFFFAOYSA-N
rxn:5:182844:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3c2CCC3=O)c(F)c(C(F)(F)F)c1,OVPWLEMVRUEZHH-UHFFFAOYSA-N
rxn:5:178713:228007:223456,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1C1CC1,RROZUALNHGUWQO-UHFFFAOYSA-N
rxn:5:180880:228207:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3CC3)cnc2F)c1,JYWVUNJZDIEXJY-UHFFFAOYSA-N
rxn:5:180876:223248:228514,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cccc(C2CC2)c1,HJZSZZZOXZSECR-UHFFFAOYSA-N
rxn:5:182635:223321:223456,Cc1ccc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c2cn[nH]c12,BULNFEFOTBWWHR-UHFFFAOYSA-N
rxn:5:179982:223248:225605,Cc1cnc(OC2CCCC2)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(OC(C)C)c2C)c1,JDNUXTWVNFOEOP-UHFFFAOYSA-N
rxn:5:179551:223456:226134,CCOc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(C#N)cc(C2CC2)c1C,BFXAFVRERLFPMY-UHFFFAOYSA-N
rxn:5:182653:227988:223456,O=c1ccc(-c2cccc3c(-c4cccc(C5CC5)c4F)coc23)n[nH]1,CRIWLXCTCDEYFD-UHFFFAOYSA-N
rxn:5:197169:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC(C#N)=C3)cc(C#N)cc1C1CC1,DKOLXLSFQDPIRZ-UHFFFAOYSA-N
rxn:5:191694:226826:223248,Cc1cc(-c2ccc(CON)cc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,RFNADOOCVDWTFC-UHFFFAOYSA-N
rxn:4:181866:222400,C[Si](C)(C)c1c(F)cc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1F,LQFKKFTUFDVWEU-UHFFFAOYSA-N
rxn:4:179232:227787,O=[N+]([O-])c1cc(-c2ccc(OC3CC3)cc2F)cc(Cl)c1F,CNLFUMSHVZCWQH-UHFFFAOYSA-N
rxn:4:179975:222400,C[Si](C)(C)Oc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1Cl,DNARWQDVXOYZIZ-UHFFFAOYSA-N
rxn:4:176558:226336,N#Cc1cc(-c2ccc(OC[C@@H]3CO3)cc2F)c(Cl)cc1C1CC1,ZQKWWASKBVGQAT-CQSZACIVSA-N
rxn:4:207419:222400,CC(C)(C#N)c1c[nH]c2cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)ccc12,XLJAPWVFIVJKFL-UHFFFAOYSA-N
rxn:4:216772:226336,N#Cc1cc(-c2n[nH]c(C3CCCO3)n2)c(Cl)cc1C1CC1,WYQPNJGGYWBNLY-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:4:179979:222400,CC(C)(C)Oc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1Cl,DPGJMLGAVKFDEE-UHFFFAOYSA-N
rxn:4:176558:228249,COc1c(C)cc(-c2ccc(OC[C@@H]3CO3)cc2F)cc1Cl,GXPBUHAIVSWCKJ-CYBMUJFWSA-N
rxn:4:192230:223282,Fc1cc(-c2ccc(C3CC3)c(C(F)(F)F)n2)c2cn[nH]c2c1Cl,BEDHKTZFMFQSII-UHFFFAOYSA-N
rxn:4:181863:222400,CC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1F,YRDMUOYANOVKJC-UHFFFAOYSA-N
rxn:4:176556:228714,Cc1cc(C#N)ncc1-c1cc(Cl)ccc1OCC1CO1,UFPHKRVQMKACNU-UHFFFAOYSA-N
rxn:4:188171:228958,O=[N+]([O-])c1cc(-c2ccc(F)c(F)c2Cl)cc(OC(F)F)c1F,BJNCQGYOMMBILD-UHFFFAOYSA-N
rxn:4:189208:226877,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cccc(OC(F)(F)F)c2Cl)cc1Cl,ZXRXERJOLHPWSM-UHFFFAOYSA-N
rxn:4:214547:223366,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2cc(Cl)c3cn[nH]c3c2)cc1,DOGAOQIMWKBPLW-UHFFFAOYSA-N
rxn:4:178031:222400,COc1ccc(Cc2cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)ccc2Cl)cc1,NSSZDMALKSMRPN-UHFFFAOYSA-N
rxn:4:185783:226340,N#Cc1cc(-c2ccc(OC[C@H]3CO3)c(C#N)c2)c(Cl)c(C2CC2)c1,JIGNXBMFZDCGJR-MRXNPFEDSA-N
rxn:4:218144:223957,CC(C)(C)[Si](C)(C)OCc1c(F)cc(-c2cc(F)cc3nn[nH]c23)cc1F,OHALQWKSYODYAN-UHFFFAOYSA-N
rxn:4:176558:228251,COc1cc(Cl)c(-c2ccc(OC[C@@H]3CO3)cc2F)cc1C,XFUKSPCKXUALEW-GFCCVEGCSA-N
rxn:4:177798:222400,C[Si](C)(C)OCc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1,RSNUZENCXFXGOB-UHFFFAOYSA-N
rxn:4:178049:222400,COc1ccc(Cc2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)c(F)c2)cc1,OJQDNFARSSHFAO-UHFFFAOYSA-N
rxn:4:179988:222400,CC(C)(C)Oc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1F,JHKALYSQKPQFMQ-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:4:181937:222400,O=C(Nc1nnn[nH]1)c1ccc(-c2ccc(C3CCCC3)c(F)c2)cc1,DGJJAZYRNMAVMF-UHFFFAOYSA-N
rxn:4:212061:227445,Cc1cnc(Cl)c2[nH]cc(-c3cnc(Cl)c(C4CCC4)c3)c12,ROFVTSHVBQBTRZ-UHFFFAOYSA-N
rxn:4:179789:222400,C#CC1(c2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc2)CCC1,TVLFHUNHLWYJFS-UHFFFAOYSA-N
rxn:4:179980:222400,CC(C)(C)Oc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(Cl)c1,ZGBDRHKBIVUMMQ-UHFFFAOYSA-N
rxn:4:180259:222400,COc1cc(C(C)(C)C)ccc1-c1ccc(C(=O)Nc2nnn[nH]2)cc1,XRYCHMWRQADKPD-UHFFFAOYSA-N
rxn:4:176558:227949,Cc1cc(-c2ccc(OC[C@@H]3CO3)cc2F)cc(C)c1C#N,XWKKMPPWFIBGAS-OAHLLOKOSA-N
rxn:1:62688:32184,N[C@H](C[C@@H]1CCNC1=O)c1cn(-c2cc(I)cc(I)c2I)nn1,XZWUEVKPVJTTQD-OIBJUYFYSA-N
rxn:1:42029:6350,Cc1ccc(-n2cc(C3(OC(=O)Cl)CCC3)nn2)cc1I,QJJWJYUMRGUKPE-UHFFFAOYSA-N
rxn:1:52703:2686,Cc1cc(-c2cn(CCC3CC3c3cc(Cl)cc(C=O)c3O)nn2)cnc1Cl,WUYRYNIZEAHXFZ-UHFFFAOYSA-N
rxn:1:45213:5157,CCCN1C(=O)C(Cl)=C(n2cc(C(C)Cc3c(Cl)cccc3Cl)nn2)C1O,KNHDKOCJWAIDSB-UHFFFAOYSA-N
rxn:1:43697:6548,CNCC(C)(C)Cc1cn(-c2cc(Cl)ccc2I)nn1,HSLJNHDLEWVXST-UHFFFAOYSA-N
rxn:1:62688:6287,Ic1cc(I)c(I)c(-n2cc(Cn3nncc3C3CC3)nn2)c1,ONQCPKYEGODLPC-UHFFFAOYSA-N
rxn:1:62688:26920,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cnccc1Br,XIBJKYGWZPMIHJ-UHFFFAOYSA-N
rxn:1:41659:1582,NC(c1cn(CC=Cc2c(Cl)ccc(Cl)c2Cl)nn1)C1CC1,UMSFUNXYXZUBIN-UHFFFAOYSA-N
rxn:1:55065:24238,Oc1ccc(C2CC2Cn2cc(-c3cc(Br)ccc3I)nn2)nn1,FEBOKENXEMQSSZ-UHFFFAOYSA-N
rxn:1:62688:18810,CC(C)C(C)n1nccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,OWZBSMGNTJGOTM-UHFFFAOYSA-N
rxn:1:44058:17768,CCCC1C(=O)Nc2c(N)cc(-c3cn(CCC#Cc4cnc(Cl)nc4C)nn3)cc21,HXMAPTACZIEBJV-UHFFFAOYSA-N
rxn:1:43719:39742,ON=Cc1cn(-c2ccc(Cl)c(I)c2)nn1,SGDYVJHYQAPJIY-UHFFFAOYSA-N
rxn:1:62688:5727,CCC(Oc1ccccc1O)c1cn(-c2cc(I)cc(I)c2I)nn1,NZWFHJCEBPZFPD-UHFFFAOYSA-N
rxn:1:42243:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cnc(O)c(N)c4)nn3)cc21,KQRNNCQDFRXNQS-UHFFFAOYSA-N
rxn:1:51541:31526,CNCC1C(c2ccccc2-n2cc(-c3cc(I)cc(I)c3)nn2)C1(F)F,GBARRUGCEGRPMI-UHFFFAOYSA-N
rxn:1:62688:32128,CCC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,UFWXWRRAYGNBDH-UHFFFAOYSA-N
rxn:1:62688:11762,CC(C)CN1CCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,DKBBUBAZFNAREC-UHFFFAOYSA-N
rxn:1:45180:3022,CN1C(=O)C(Cl)=C(n2cc(Cc3cc(Br)ccc3Cl)nn2)C1O,IJMLNOKVDTVWKA-UHFFFAOYSA-N
rxn:1:57541:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(O)cc4C)nn3)cc21,YCBWBZFUKGAEMV-UHFFFAOYSA-N
rxn:1:62649:3168,O=c1[nH]ncc(-n2cc(-c3cc(Br)cc(F)c3O)nn2)c1Br,DLNNGGYHPLZOLQ-UHFFFAOYSA-N
rxn:1:60011:7599,N#Cc1cc(Br)cc(-n2cc(C[C@H](Cl)CCCO)nn2)c1,FDKQTMVQLYOGAR-GFCCVEGCSA-N
rxn:1:42364:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4ncc(Cl)nc4N)nn3)cc21,CGLVFSHGENOHJA-UHFFFAOYSA-N
rxn:1:58069:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4n[nH]c5ncnc(N)c45)nn3)cc21,LEYNCWDWIRNWRL-UHFFFAOYSA-N
rxn:1:41850:37759,Oc1cnc(Cl)cc1-c1cn(CC=Cc2c(Br)cncc2Br)nn1,OSMBTAAZPUGRIE-UHFFFAOYSA-N
rxn:1:53757:31313,Nc1ccc(F)c(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1,QUPLNVYNMAEIKS-UHFFFAOYSA-N
rxn:1:45180:3131,CN1C(=O)C(Cl)=C(n2cc(Cc3cc(Cl)ccc3Br)nn2)C1O,KYOGSUMXCJWPHD-UHFFFAOYSA-N
rxn:1:62688:558,N[C@@H](CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,HDSXGPBVMMTEQP-SSDOTTSWSA-N
rxn:1:62688:4122,N#CC1(NCc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,SNFPDSOKNPWBPR-UHFFFAOYSA-N
rxn:1:62688:22261,Ic1cc(I)c(I)c(-n2cc(-c3oncc3C3CC3)nn2)c1,WSCUDGSCMZRCIV-UHFFFAOYSA-N
rxn:1:62688:12022,COC12CCC(c3cn(-c4cc(I)cc(I)c4I)nn3)(CC1)C2,TZDZRCZERDVLAG-UHFFFAOYSA-N
rxn:1:55863:31547,Nc1cc(Cl)c(C2CC2Cn2cc(-c3cc(Cl)ccc3C=O)nn2)cc1Cl,MBMNXRBUFDINOZ-UHFFFAOYSA-N
rxn:1:62688:93,FC(F)(F)C1OCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,IJNKSWDRNCTSKY-UHFFFAOYSA-N
rxn:1:47486:793,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(Br)c(Cl)c3F)nn2)c(Cl)c1Cl,XCUKQMKTNZTQCP-UHFFFAOYSA-N
rxn:1:43688:5590,CC(C)(Oc1ccc(I)cc1)c1cn(CC#Cc2nc(Cl)ccc2O)nn1,VWNWRASEMMRVGM-UHFFFAOYSA-N
rxn:1:62688:15030,O=c1cc(Cl)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)[nH]1,UHMCSRGGEQEOEP-UHFFFAOYSA-N
rxn:4:191766:228380,COc1c(-c2ccc(C#N)c(Cl)c2F)ccc(Cl)c1[N+](=O)[O-],WWVKMJXOFJUQJP-UHFFFAOYSA-N
rxn:4:218412:228225,Cc1c(-c2cc(Cl)cnc2C2CC2)cn2ncnc2c1Cl,WYHQECBXMMKLND-UHFFFAOYSA-N
rxn:4:177833:222400,CC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(OC(F)F)c1,LJZYHJGNXWWFRD-UHFFFAOYSA-N
rxn:4:205277:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C3(C(F)(F)F)N=N3)cc2)c1F,PUQXWCLFYWLYNK-UHFFFAOYSA-N
rxn:4:194067:224308,C#CCN1C(=O)C(=O)c2cc(-c3cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c3)ccc21,RLGGAAYRMPBDQO-UHFFFAOYSA-N
rxn:4:217296:222620,COc1ccc(CNc2ccc(-c3cc(Cl)c4c(C#N)n[nH]c4c3)cc2)cc1,PBUVPHVGPJHHET-UHFFFAOYSA-N
rxn:4:176558:228270,COc1cc(Cl)c(C)cc1-c1ccc(OC[C@@H]2CO2)cc1F,NMYLYZMSUIWCGW-GFCCVEGCSA-N
rxn:4:195188:226871,O=[N+]([O-])c1cc(F)cc(-c2ccc(Cl)cc2OC(F)(F)F)c1F,ISRBSEWYFOGALO-UHFFFAOYSA-N
rxn:4:204345:228275,CCOC(=O)c1cnc2cc(-c3cc(C)cc(F)c3OC)cnc2c1Cl,GXBNYVHUJDPIOL-UHFFFAOYSA-N
rxn:4:210207:224972,COc1cc(-c2ccc(-n3nccc3C3CC3)cc2)cc2n[nH]c(Cl)c12,DLIUWQXLJUHVBM-UHFFFAOYSA-N
rxn:4:181860:222400,CC(C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(F)c1,HPBSHEMZAOYOLM-UHFFFAOYSA-N
rxn:4:211503:225934,FC(F)(F)c1ncc(-c2cc(Cl)c3cn[nH]c3c2)cc1C1CC1,VZBOTFGRLXCCKH-UHFFFAOYSA-N
rxn:4:181922:223376,C[Si](C)(C)c1c(F)c(F)c(-c2c(Cl)ccc3[nH]ncc23)c(F)c1F,GWFAISRIPXKGFW-UHFFFAOYSA-N
rxn:4:177092:222400,C#Cc1cc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)ccc1OC(C)C,AIIMBFGIYKOSGT-UHFFFAOYSA-N
rxn:4:203222:227121,CC(C)(C)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)nc2)c(Cl)c1,WHRZJKMJMZVFSO-UHFFFAOYSA-N
rxn:4:208397:227112,Cc1cc([N+](=O)[O-])ncc1-c1cc(Cl)c(C2CC2)cc1C,QVNVNYWOGMUPNN-UHFFFAOYSA-N
rxn:4:220564:228724,N#Cc1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(Cl)c1,NDSNIPZEZBHRAR-UHFFFAOYSA-N
rxn:4:191767:228331,CCOc1nccc(-c2ccc(OC)c([N+](=O)[O-])c2Cl)c1Cl,IEPHONSJYHOAHH-UHFFFAOYSA-N
rxn:4:188802:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C3(CC#N)CC3)cc2)c1F,IIKXUGHLSMPYKY-UHFFFAOYSA-N
rxn:4:195160:226548,COC(=O)Cc1ccc(-c2cc(F)cc([N+](=O)[O-])c2Cl)c(Cl)c1,QVRVSDYUAWNEFQ-UHFFFAOYSA-N
rxn:4:176558:228642,Cc1cc(Cl)c(-c2ccc(OC[C@@H]3CO3)cc2F)cc1C,WIYZSITTYXOUFX-CYBMUJFWSA-N
rxn:4:195249:227720,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(OC(F)F)cc2Cl)c1F,CGZQHPLRIWITTA-UHFFFAOYSA-N
rxn:4:216772:226340,N#Cc1cc(-c2n[nH]c(C3CCCO3)n2)c(Cl)c(C2CC2)c1,VQKRNWWEZRBRRG-UHFFFAOYSA-N
rxn:4:180178:222400,CC(C)(C)Cc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1,DZZOIXANPCGZCK-UHFFFAOYSA-N
rxn:4:198914:223005,Cc1c(-c2ccc(C3CCNCC3)c(Cl)c2)cc(Cl)c2cc[nH]c12,GNNKNJVCGAXWED-UHFFFAOYSA-N
rxn:4:210028:223033,CCCNC(=O)c1ccc(-c2cccc3c(Cl)c(C#N)cnc23)c(Cl)c1,HPCSHMFGSNJHRZ-UHFFFAOYSA-N
rxn:4:177282:222400,CC(C)OCc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(Cl)c1,YBWRPKHYZOPLTA-UHFFFAOYSA-N
rxn:4:217221:229279,O=[N+]([O-])c1ccc(-c2cncnc2Cl)c2nonc12,JKQGXLKYISUKJF-UHFFFAOYSA-N
rxn:4:217298:227445,N#Cc1ncc(F)c2c(-c3cnc(Cl)c(C4CCC4)c3)c[nH]c12,OODVAPDYWNOLII-UHFFFAOYSA-N
rxn:4:178817:226340,CC(=O)Oc1ccc(-c2cc(C#N)cc(C3CC3)c2Cl)cc1Cl,WKMBPHAGNHPXJI-UHFFFAOYSA-N
rxn:4:210030:226327,N#Cc1nccc2c(-c3ccc(C4(C#N)CC4)cc3Cl)ccc(Cl)c12,FJCHCMDCDKCSEA-UHFFFAOYSA-N
rxn:4:176563:226884,CCC(=O)Oc1ccc(-c2c(F)cc(C(F)(F)F)cc2F)cc1Cl,JHRRGDXQFUEODC-UHFFFAOYSA-N
rxn:4:190655:225680,CCOC(=O)c1cnc2c(-c3cc(Cl)cc(-c4ccccn4)c3)ccc(F)c2c1Cl,HNHUGRJCOCRYPO-UHFFFAOYSA-N
rxn:4:211642:227445,Fc1cc2c(Cl)n[nH]c2cc1-c1cnc(Cl)c(C2CCC2)c1,ZJDJYFSHLLXNJR-UHFFFAOYSA-N
rxn:4:217296:227100,Cc1cc(C2CC2)cc(F)c1-c1cc(Cl)c2c(C#N)n[nH]c2c1,HKHUFUPODADKDE-UHFFFAOYSA-N
rxn:4:182708:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2ccc3c(c2Cl)C(=O)OC3)c1Cl,PGHFTODFACVOBW-UHFFFAOYSA-N
rxn:4:193063:222400,N#CC1(c2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc2F)CCCC1,OAXQRJGRNMWAOS-UHFFFAOYSA-N
rxn:5:195958:223248:226826,Cc1cc(-c2cc(-c3cnco3)ccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,FBIJZXQTPNJDDX-UHFFFAOYSA-N
rxn:5:189212:223233:227115,Cc1cc(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2-c2ccc(-c3ccn[nH]3)cc2)c(F)cc1C1CC1,OBUSZPVJLJCCKN-UHFFFAOYSA-N
rxn:5:191767:223248:228275,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(F)c2OC)c1[N+](=O)[O-],KJRDLGPBFJMONG-UHFFFAOYSA-N
rxn:5:194934:227938:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cccc(C)c1OCC,DDJWWFOVTQIERV-UHFFFAOYSA-N
rxn:5:181429:223456:227060,Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(C3CC3)c2)cc1OC(C)C,ZIWMUFQARBOYHH-UHFFFAOYSA-N
rxn:5:198748:228529:223456,O=c1ccc(-c2cc(-c3ccc4c(c3)CCO4)c3ccncc3c2)n[nH]1,NSHSWJUJFITXRF-UHFFFAOYSA-N
rxn:5:182653:226924:223456,Cc1cc(-c2coc3c(-c4ccc(=O)[nH]n4)cccc23)c(C)c(C2CC2)c1,WWZZRDVMPHKPNT-UHFFFAOYSA-N
rxn:5:180232:223456:222416,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc2[nH]c(=O)[nH]c2c1,MQRMZOKDKFHROQ-UHFFFAOYSA-N
rxn:5:198920:223248:226035,COc1ccc(C(F)(F)F)c(F)c1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc2cc[nH]c2c1C,HJAPEXDTJRMQIZ-UHFFFAOYSA-N
rxn:5:181957:227637:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cn(-c3ccoc3)nc2C)cc1,ISIPZQNTOVRPHS-UHFFFAOYSA-N
rxn:5:196788:228916:223456,COc1cnc(F)cc1-c1cnc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1C,VLMQUCQVANNHJS-UHFFFAOYSA-N
rxn:5:198685:228207:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(C2CC2)cnc1F,RVYJPMKVGQZUFG-UHFFFAOYSA-N
rxn:5:191767:223248:227923,CCOc1ccc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(OC)c1[N+](=O)[O-],XUTVQOCHDMCRGJ-UHFFFAOYSA-N
rxn:5:198636:227548:223456,CCOc1ccc(F)c(F)c1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,KCEFGGGGUMAHPE-UHFFFAOYSA-N
rxn:5:182643:223248:228204,Cc1cc(C#N)c(F)c(-c2ccc3occc3c2-c2cnc3[nH]c(=O)ccc3c2)c1,BQJVZOPIRNOUCN-UHFFFAOYSA-N
rxn:5:188956:226320:223456,CC(C)COc1cc(-c2cc(C3(C#N)CC3)ccc2F)cnc1-c1ccc(=O)[nH]n1,LZRZJHKROOJGFT-UHFFFAOYSA-N
rxn:5:191978:223456:228131,CCCc1cnc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(CC#N)c1,WBEUSDWDGHJEAY-UHFFFAOYSA-N
rxn:5:194936:223456:225511,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2nc(OC)cc(C)c2c1,HISRYYMMFRYAAE-UHFFFAOYSA-N
rxn:5:196765:223394:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cccc2cc[nH]c12,GAOJKCQXMIDVMP-UHFFFAOYSA-N
rxn:5:182892:223456:227036,N#Cc1ccc(C2CC2)cc1C1CCc2cc(-c3ccc(=O)[nH]n3)ccc21,QAYWDNIDCNEJDH-UHFFFAOYSA-N
rxn:5:183061:222990:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCC(O)CC3)cc2)C1=O,YIENWXODQCXDCT-UHFFFAOYSA-N
rxn:5:197565:223456:227036,CCc1cc2cc(-c3ccc(=O)[nH]n3)ccc2nc1-c1cc(C2CC2)ccc1C#N,MVRDLLYSQJNXDS-UHFFFAOYSA-N
rxn:5:195465:223456:228018,Cc1c(-c2ccc(=O)[nH]n2)ccc(C#N)c1-c1cc(F)cc(C2CC2)c1,ADUPYDAFIAJAOQ-UHFFFAOYSA-N
rxn:5:194934:226138:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1c(C)cc(C#N)cc1C1CC1,FCYRSIXKKLFZQT-UHFFFAOYSA-N
rxn:5:196765:228982:223456,C#Cc1ccc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)cc1,OHAXDPLRCLQBFC-UHFFFAOYSA-N
rxn:5:194947:223248:226766,Cc1ccc(OC(F)(F)F)c(-c2c(C#N)cccc2-c2cnc3[nH]c(=O)ccc3c2)c1,VBOCBPUPRPESQY-UHFFFAOYSA-N
rxn:5:194934:227826:228473,C#Cc1nc(-c2cc([N+](=O)[O-])ccc2F)ccc1-c1cccc(C(C)(C)C)c1,AHYYBJKAMADHOS-UHFFFAOYSA-N
rxn:5:191339:227369:223456,N#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1OC1CC1,SINHJQIHWRYEOS-UHFFFAOYSA-N
rxn:5:182891:223375:228514,Fc1cc(-c2cccc3c2CCC3c2cccc(C3CC3)c2)c2cn[nH]c2c1,GAXNMWNEUNSECN-UHFFFAOYSA-N
rxn:5:181957:223252:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc(F)c3c(c2)NCCO3)cc1,WNGPAAMWBKKUBS-UHFFFAOYSA-N
rxn:5:197566:223456:227076,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C(C)CC)ccc1F,AQNOBYVPBJENSY-UHFFFAOYSA-N
rxn:5:198621:223456:227034,N#Cc1cccc(C2CC2)c1-c1ccnc2c(-c3ccc(=O)[nH]n3)cccc12,NSJDHCOAPJFHEQ-UHFFFAOYSA-N
rxn:5:194139:228204:223248,CC(=O)Oc1c[nH]c2cc(-c3cnc4[nH]c(=O)ccc4c3)c(-c3cc(C)cc(C#N)c3F)cc12,UEYPCJJZVBKDMN-UHFFFAOYSA-N
rxn:5:198435:227860:223456,CN1CCc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)ccc21,MGBHFXQSJNMRNE-UHFFFAOYSA-N
rxn:5:197410:227997:223456,COc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)ccc3F)c12,MQKIWQFNNFCUMI-UHFFFAOYSA-N
rxn:5:199076:228252:223324,COc1ccc(C)c(F)c1-c1cnc(-c2cc(C)c3cn[nH]c3c2)c2ccc(C)cc12,NZTWTLFUQQPAJK-UHFFFAOYSA-N
rxn:1:41718:2169,NC1(C(=O)c2cn(-c3cc(Br)ccc3I)nn2)CCCCC1,OAZURJRWTZMEHZ-UHFFFAOYSA-N
rxn:1:62688:27935,CCOC(=O)[C@H](N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,GAYARFDAIYDXJC-SNVBAGLBSA-N
rxn:1:62688:14852,CCC(CO)c1cn(-c2cc(I)cc(I)c2I)nn1,XTUAMZAOSQCUQP-UHFFFAOYSA-N
rxn:1:47492:31405,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(F)cc(Cl)c3Br)nn2)cc1Cl,XAMRBDSIYSTYQD-UHFFFAOYSA-N
rxn:1:62688:5220,CCC(C)(NC(=O)c1cc2ncc(Br)cn2n1)c1cn(-c2cc(I)cc(I)c2I)nn1,UDICQPBHDLPINV-UHFFFAOYSA-N
rxn:1:42668:23748,Nc1ccc(C#CCn2cc([C@H]3C[C@H](n4cc(CBr)nn4)C3)nn2)c(Cl)c1Cl,YDMGZFKKJYNSQQ-MQMHXKEQSA-N
rxn:1:43689:24292,COc1c(F)cc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc1Br,VNOFZNCLYVVZNT-UHFFFAOYSA-N
rxn:1:43730:2252,CC(C)(C)C1CCC(N)(c2cn(-c3ccc(Br)cc3I)nn2)CC1,PTHJBTFBTBYRTB-UHFFFAOYSA-N
rxn:1:62688:2204,Cn1ncc(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)c1N,FMXALYHKFFYBNN-UHFFFAOYSA-N
rxn:1:47492:173,Nc1ccc(-c2cn(CC(O)C(O)c3cc(Cl)c(N)c(Cl)c3)nn2)c(Cl)c1Cl,PLPSVLUWYZTKEI-UHFFFAOYSA-N
rxn:1:62140:771,FC(F)n1cc(CCC2(CCI)N=N2)nn1,RWHDLKWYBOFISF-UHFFFAOYSA-N
rxn:1:62688:2918,Clc1ncnc2[nH]cc(-c3cn(-c4cc(I)cc(I)c4I)nn3)c12,RIPPKYWDRUKCGK-UHFFFAOYSA-N
rxn:1:60111:22259,CCc1cnoc1-c1cn(I)nn1,NBQIXOSANACQQO-UHFFFAOYSA-N
rxn:1:43689:35345,COc1ccc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc1Br,ZZAXRQYDBGERGS-UHFFFAOYSA-N
rxn:1:45191:39087,O=C1C(Cl)=C(n2cc(C3CC3)nn2)C(O)N1C1CC1,HVYSEEFGXUVNEN-UHFFFAOYSA-N
rxn:1:65438:38413,CC(C)C(N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,HZSQKBVGINYRPM-UHFFFAOYSA-N
rxn:1:45213:2894,CCCN1C(=O)C(Cl)=C(n2cc(-c3cc(Br)cnc3Cl)nn2)C1O,NMWMAXDKEYVMAP-UHFFFAOYSA-N
rxn:1:51427:8693,C[Si](C)(CCCI)c1cn(Cc2conc2C2CC2)nn1,NATRJDJEIAYZBG-UHFFFAOYSA-N
rxn:1:62688:10968,CCC(N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,LXCPMRBCRPHQDL-UHFFFAOYSA-N
rxn:1:59909:2120,NC(Cc1cn(-c2cc(Cl)c(Br)cc2Cl)nn1)C(=O)CC1CC1,ZLSKSDNYVNLSHG-UHFFFAOYSA-N
rxn:1:60677:18240,CCc1n[nH]cc1Cn1cc(Cn2ncc(C3CC3)c2I)nn1,SRZHBHYQXGNUPW-UHFFFAOYSA-N
rxn:1:52134:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cnc(O)cc4C)nn3)cc21,DLPRVAKUBYYCCV-UHFFFAOYSA-N
rxn:1:62688:8535,C[C@H](N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,CDQKOXXDEUGFIS-LURJTMIESA-N
rxn:1:49433:5997,ICC1(n2cc(Cn3ccc(I)n3)nn2)CNC1,JYCHLLTXOUQRFB-UHFFFAOYSA-N
rxn:1:62688:4201,CC(CC(=O)O)NCc1cn(-c2cc(I)cc(I)c2I)nn1,HRDZRHXGYXBJNK-UHFFFAOYSA-N
rxn:1:52703:31937,Cc1cc(Cl)ncc1-c1cn(CCC2CC2c2cc(Cl)cc(C=O)c2O)nn1,UJRWSDCSODYHLC-UHFFFAOYSA-N
rxn:1:62688:4813,N[C@@H](Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1nnc(CCCl)o1,MUONYBHHRXFXIW-JTQLQIEISA-N
rxn:1:59968:39608,O=C1OCC(n2cc(C3(c4ccc(Br)cc4)CC3)nn2)=C1Br,PEFQDZLNXFVUNR-UHFFFAOYSA-N
rxn:1:55474:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4nc(Br)ccc4O)nn3)cc21,AKKWOIILGBCGHK-UHFFFAOYSA-N
rxn:1:49433:11781,FC(F)COCc1cn(C2(CI)CNC2)nn1,BPZOLBQLALSUKO-UHFFFAOYSA-N
rxn:1:41718:1205,O=C(O)c1cncc(NCCc2cn(-c3cc(Br)ccc3I)nn2)n1,MMWMYXJHUBCLHA-UHFFFAOYSA-N
rxn:1:62688:2222,NC1CCCC1C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,GOYJNWSXAWQNNB-UHFFFAOYSA-N
rxn:1:42018:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cc(I)ccc3C)nn2)c1,KRIUYYGTCACVBX-UHFFFAOYSA-N
rxn:1:45191:8693,C[Si](C)(CCCI)c1cn(C2=C(Cl)C(=O)N(C3CC3)C2O)nn1,FDSXPPJMTVRHCZ-UHFFFAOYSA-N
rxn:1:60111:23057,Cc1nn(CCc2cn(I)nn2)c(C)c1B1OC(C)(C)C(C)(C)O1,MSAXRKCSHAGCTR-UHFFFAOYSA-N
rxn:1:59141:22260,CC(C)c1cnoc1-c1cn(CCCCc2c(Cl)ccc(Cl)c2Cl)nn1,WQHMBKRRYJPGFG-UHFFFAOYSA-N
rxn:1:43688:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4nc(Cl)ccc4O)nn3)cc21,ZGLUJWQVYMUKKQ-UHFFFAOYSA-N
rxn:4:181211:224652,CC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)ccc1F,VFDMBMRTAUXYJY-UHFFFAOYSA-N
rxn:4:191260:227794,C#Cc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc(C#C)n1,IXGLCQZLZDQTJF-UHFFFAOYSA-N
rxn:4:208320:228410,COc1ccc(-c2cc(C)c(C#N)nc2Cl)c(Cl)c1F,AXTCTJPMIFLFPR-UHFFFAOYSA-N
rxn:4:188596:228828,CCOc1c(-c2ccc(Cl)c(C)c2F)cc(Cl)cc1[N+](=O)[O-],LEFGETRSGBSTBE-UHFFFAOYSA-N
rxn:4:194141:226043,COC(=O)c1c[nH]c2cc(Cl)c(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])cc12,IHWSQSJBZUSDJK-UHFFFAOYSA-N
rxn:4:176558:228244,COc1cc(C)c(-c2ccc(OC[C@@H]3CO3)cc2F)cc1Cl,DVDLNFMGKTWCQH-GFCCVEGCSA-N
rxn:4:204345:228255,CCOC(=O)c1cnc2cc(-c3ccc(C)c(F)c3OC)cnc2c1Cl,OOQKQUSADBHUJL-UHFFFAOYSA-N
rxn:4:196761:226710,C[Si](C)(C)c1c(F)ccc(-c2ccc(C3CC(=O)CCO3)nc2)c1F,LVWJAGDTUVFYGC-UHFFFAOYSA-N
rxn:4:210327:223165,CC(=O)Nc1ccc(-c2cc(C#N)c(C)c3[nH]ccc23)c(Cl)c1C,QGLUSDANXWFUEW-UHFFFAOYSA-N
rxn:4:211646:223891,CC(C)(C)[Si](C)(C)n1ccc2c(-c3cc(F)c4c(Cl)n[nH]c4c3)c(F)ccc21,LMVBMEUUKULIIF-UHFFFAOYSA-N
rxn:4:220564:227718,O=[N+]([O-])c1nc(-c2ccc(OC(F)F)cc2F)n[nH]1,AJIXCJRMAQPIDT-UHFFFAOYSA-N
rxn:4:211503:228147,CCCc1cc(-c2cc(Cl)c3cn[nH]c3c2)cnc1Cl,FIWXGGVVIVKHID-UHFFFAOYSA-N
rxn:4:219798:228797,COc1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)cc1Cl,HPXCRLSWMZDLPG-UHFFFAOYSA-N
rxn:4:183065:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3c(cc2Cl)CCCC3=O)c1F,XXRXLJANFBCZDL-UHFFFAOYSA-N
rxn:4:210264:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2c1,RNURLEKVCQFBLO-UHFFFAOYSA-N
rxn:4:191767:228323,CCOc1nccc(-c2ccc(OC)c([N+](=O)[O-])c2Cl)c1F,KCXHCUMEPXWTOF-UHFFFAOYSA-N
rxn:4:191907:227033,Cc1cc(Cl)c(CC#N)cc1-c1ccc(C2CC2)c(C#N)c1,ARNXUWHJXLXFCS-UHFFFAOYSA-N
rxn:4:181836:222400,C[Si](C)(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1,BJLXCMDGZDYYBB-UHFFFAOYSA-N
rxn:4:210204:227505,COc1cc(-c2ccc(/C=C/[N+](=O)[O-])cc2)c2c(Cl)[nH]nc2c1,SHNQECSZVJHYEJ-VOTSOKGWSA-N
rxn:4:217221:229276,O=[N+]([O-])c1ccc(-c2cnc(Cl)cn2)c2nonc12,VMVSFFDPHOOTAI-UHFFFAOYSA-N
rxn:4:178044:222400,COc1ccc(Cc2cc(F)cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)c2)cc1,JCDZTOKGFJZYNM-UHFFFAOYSA-N
rxn:4:191564:224305,COc1cc(C#N)c(F)cc1-c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1F,WYCNCYKOUKHHSI-UHFFFAOYSA-N
rxn:4:195249:228724,N#Cc1ccc(-c2c(F)c(F)cc([N+](=O)[O-])c2F)c(Cl)c1,VXWMQAYPQRPRQY-UHFFFAOYSA-N
rxn:4:217236:226337,N#Cc1cc(C2CC2)cc(-c2c[nH]c3ccnc(C#N)c23)c1Cl,UZPCSILNCCQCFK-UHFFFAOYSA-N
rxn:4:217357:226327,N#CC1(c2ccc(-c3cc([N+](=O)[O-])c4c(Cl)n[nH]c4c3)c(Cl)c2)CC1,FLYXQSGAIMIPDF-UHFFFAOYSA-N
rxn:4:217536:222883,CCn1cc(-c2ccc(C(=O)NC(C)(C)C)cc2Cl)c2ncnc(Cl)c21,QLIAOXWTCMYZKI-UHFFFAOYSA-N
rxn:4:189227:227101,Cc1cc(-c2cc(F)c(C(=O)ON3C(=O)CCC3=O)c(F)c2)c(Cl)cc1C1CC1,DGFOGFLGAOGGCF-UHFFFAOYSA-N
rxn:4:178820:226043,COc1c(F)cc(Cl)c(-c2cc(OC(C)=O)ccc2Cl)c1[N+](=O)[O-],BJJQNCQLEXTZGT-UHFFFAOYSA-N
rxn:4:214418:224302,CCOC(=O)c1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nn1,FZXROKFPRPULRF-UHFFFAOYSA-N
rxn:4:217227:226352,Cc1cc(-c2n[nH]c3c(C#N)cccc23)c(Cl)cc1OC(C)C,GAFQQCWGNVWYAJ-UHFFFAOYSA-N
rxn:4:217356:226909,CCC/C=C/c1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1,SLTMDOIFFFMEJX-SNAWJCMRSA-N
rxn:5:182638:227988:223456,O=c1ccc(-c2cc(-c3cccc(C4CC4)c3F)c3occc3c2)n[nH]1,QWMYECYSOBUCHZ-UHFFFAOYSA-N
rxn:5:190082:223233:228757,COc1cnc(C)cc1-c1ccc(C(=O)c2c[nH]cc2-c2cccc(-c3ccc(-c4ccn[nH]4)cc3)c2)cc1,YJSISPDOTNVCGM-UHFFFAOYSA-N
rxn:5:182505:223248:226826,Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1,NSNWBOVFHXTUAB-UHFFFAOYSA-N
rxn:5:194936:223459:227831,C#Cc1ncc(-c2[nH]ncc2C)cc1-c1cc(C)c(CC)c(C)c1,YNUQTKJFQJXYKJ-UHFFFAOYSA-N
rxn:5:195795:225824:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cc(C4CC4)cc(C(F)(F)F)c3)cn2)n[nH]1,QQVRXXWDUYDGFA-UHFFFAOYSA-N
rxn:5:196340:227035:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1cc(C#N)cc(C2CC2)c1,QUTBVHQEUDHPHF-UHFFFAOYSA-N
rxn:5:181207:226349:223456,CC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(OC(C)(C)C)c1,VDFQRDFBBLCXTA-UHFFFAOYSA-N
rxn:5:188957:227978:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C(C)C)ccc1F,HPUKZQPRMZKCHT-UHFFFAOYSA-N
rxn:5:196083:225489:223456,CC(C)c1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-c2ccccc2)c1,MKUFVFAMWPNSDG-UHFFFAOYSA-N
rxn:5:198436:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3ocnc23)c(F)c(C(F)(F)F)c1,OSTZWMHAGHYLNS-UHFFFAOYSA-N
rxn:5:194936:223456:227054,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)c(OC)c1,ZGNWCNGHBAMGPY-UHFFFAOYSA-N
rxn:5:199082:223456:223113,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2c(c1)C(C)(C)C(=O)N2,DJZYOGXRVKWYQJ-UHFFFAOYSA-N
rxn:5:182824:227713:223456,O=c1ccc(-c2cccc3cc(-c4cc(F)ccc4OC(F)F)ccc23)n[nH]1,YRTJUEDBCPGRRO-UHFFFAOYSA-N
rxn:5:197566:227034:223456,CCc1cc2ccc(-c3c(C#N)cccc3C3CC3)cc2nc1-c1ccc(=O)[nH]n1,CDRBTGKHZJEOLO-UHFFFAOYSA-N
rxn:5:181957:228916:223456,COc1cnc(F)cc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1,UTJKWUBNDNOULV-UHFFFAOYSA-N
rxn:5:198435:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)cc(C#N)cc1C1CC1,HKLFFLRFJZLEOT-UHFFFAOYSA-N
rxn:5:195795:226349:223456,CC(C)(C)Oc1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)c1,NSQIVOAXXIYJSL-UHFFFAOYSA-N
rxn:5:196771:223456:223207,CCc1n[nH]c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccccc3C)cc12,GLWIAYBUADUATA-UHFFFAOYSA-N
rxn:5:194934:227350:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1c(OC)cc(C)cc1OC,ZZUUIACTQZUPAK-UHFFFAOYSA-N
rxn:5:197453:223456:228359,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cnn(-c2ccco2)c1,QKSILQHMJDTDCM-UHFFFAOYSA-N
rxn:5:195796:223248:228204,COc1ncc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C#N)c2F)c1C,IBZZUCBEBTXRAA-UHFFFAOYSA-N
rxn:5:181411:227988:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3cccc(C4CC4)c3F)c2)n[nH]1,ZBQSXMXTLXWUNE-UHFFFAOYSA-N
rxn:5:178713:228204:223456,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C#N)c1F,ZFIGJGOFEFNHIK-UHFFFAOYSA-N
rxn:5:194935:223248:226826,C#Cc1cc(-c2cc(C)cc(C(F)(F)F)c2F)c(-c2cnc3[nH]c(=O)ccc3c2)cn1,WEVYVDXKEGXCSG-UHFFFAOYSA-N
rxn:5:180876:223456:225793,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2cccc(OC)c2)c1,LFMZJCWZJNOIIG-UHFFFAOYSA-N
rxn:5:180882:223456:227034,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(C#N)cccc1C1CC1,YYJGXLRIGOJJOJ-UHFFFAOYSA-N
rxn:5:181576:223456:227115,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C)c(F)cc1C1CC1,MWPFYGRWZYEFKU-UHFFFAOYSA-N
rxn:5:194950:228207:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cnc1F,XQXDIYXSLNZBQY-UHFFFAOYSA-N
rxn:5:198671:223456:227036,N#Cc1ccc(C2CC2)cc1-c1cccc2nc(-c3ccc(=O)[nH]n3)ccc12,YPDZDQKIIDEKFU-UHFFFAOYSA-N
rxn:5:182440:226826:223248,Cc1cc(-c2ccccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,QBFDAHPNMISAPI-UHFFFAOYSA-N
rxn:5:179975:223456:227035,C[Si](C)(C)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,ICYZWLCVWTXDAY-UHFFFAOYSA-N
rxn:5:178616:226676:227579,CCOc1c(F)cc(-c2oc(C(=O)OC)cc2-c2ccc(-n3cccn3)cc2F)cc1F,UHYFXYCRWYRCMW-UHFFFAOYSA-N
rxn:5:198750:228218:223456,O=c1ccc(-c2cccc3cc(-c4cc(C5CC5)ncc4F)cnc23)n[nH]1,PSHCKQLXJKJWCS-UHFFFAOYSA-N
rxn:5:194934:225862:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cc(C)cn2)c1,TXZCHPCWGTWSDP-UHFFFAOYSA-N
rxn:5:196333:223456:228582,CC(C)c1ccncc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,KDYUXDOEPHEACA-UHFFFAOYSA-N
rxn:5:176563:223456:226134,CCC(=O)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,IVJAONFFVGKXDJ-UHFFFAOYSA-N
rxn:5:194934:228395:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)c(F)cc1OC,UQQYGZVGDOWZPV-UHFFFAOYSA-N
rxn:5:196333:223456:227285,N#Cc1cnc(C2CC2)c(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c2)c1,SHLXFRQVUHLSHH-UHFFFAOYSA-N
rxn:5:199081:228277:223456,COc1ccc(F)c(C)c1-c1ccc2nc(-c3ccc(=O)[nH]n3)cc(C)c2c1,IXEHNTRBKSUZQB-UHFFFAOYSA-N
rxn:5:188069:223456:226349,CC(C)(C)Oc1cc(F)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCC#N)c1,RFSIMUQCSKODQK-UHFFFAOYSA-N
rxn:5:196404:228582:223456,CC(C)c1ccncc1-c1cncc(-c2cccc(-c3ccc(=O)[nH]n3)c2)c1,OQMGNPZUTFVROT-UHFFFAOYSA-N
rxn:5:178712:223456:228131,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(CC#N)c1,FEWLRXXXYMYXNG-UHFFFAOYSA-N
rxn:5:181280:228536:223456,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2ccoc12,XHJLCKFBTKACLV-UHFFFAOYSA-N
rxn:5:180874:225418:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2cc(OCC)ccc2c1,QBKVCZFOZHPIEY-UHFFFAOYSA-N
rxn:5:179537:226133:223456,CCOc1cc(C)c(-c2cc(C3CC3)cc(C#N)c2C)cc1-c1ccc(=O)[nH]n1,PYGGRAGRTHOGRS-UHFFFAOYSA-N
rxn:5:198670:227548:223324,CCOc1ccc(F)c(F)c1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,YCIMDCBXUUWUKU-UHFFFAOYSA-N
rxn:5:198636:225814:223456,O=c1ccc(-c2cc3cccc(-c4cccc(C5(C(F)(F)F)CC5)c4)c3cn2)n[nH]1,ZWAFOAIMJXBOOG-UHFFFAOYSA-N
rxn:5:196765:229163:223456,COc1cc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)cnn1,YPVQALGHCWPWSC-UHFFFAOYSA-N
rxn:5:198517:226070:223456,CC(C)n1ccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4[nH]ccc34)ccc21,UCRSXPAEFFLYTP-UHFFFAOYSA-N
rxn:5:180876:223324:227988,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cccc(C2CC2)c1F,WWZIAEIUMPKDQS-UHFFFAOYSA-N
rxn:5:180880:223456:226710,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(F)c([Si](C)(C)C)c2F)c1,HUWHSXWCLNOTMB-UHFFFAOYSA-N
rxn:5:179189:223456:225862,CCC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(-n2cc(C)cn2)c1,UCOKWSOPCRIJKD-UHFFFAOYSA-N
rxn:5:196333:223456:227362,CCOc1cc(C)cc(F)c1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,UCMVAOIFLALJIZ-UHFFFAOYSA-N
rxn:5:198750:228576:223456,Cc1ccc(C#N)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,XSDGKKGOTXYVKO-UHFFFAOYSA-N
rxn:5:198435:227055:223456,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)cc1C1CC1,HLXCSGLNUKVWQL-UHFFFAOYSA-N
rxn:5:182646:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3occc23)c1,SYELHSRRIFCEDB-UHFFFAOYSA-N
rxn:5:182891:223369:227108,Fc1ccc(C2CCC2)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,ARAMWZQIPZVFGD-UHFFFAOYSA-N
rxn:5:182638:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)c3occc3c2)c1F,JZMLYRRTJVYKJJ-UHFFFAOYSA-N
rxn:5:180882:223456:227837,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C2CC2)c1,CJFWLDGCQZMLND-UHFFFAOYSA-N
rxn:5:180876:223456:227076,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)CC)ccc1F,YLDSTHHNKBEKTJ-UHFFFAOYSA-N
rxn:5:197566:223456:227108,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C2CCC2)ccc1F,ZTANWQBTTJYCQT-UHFFFAOYSA-N
rxn:5:194934:227943:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)ccc1N(C)C,RTCSWYKZRFALGP-UHFFFAOYSA-N
rxn:5:178711:223456:225635,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-n2nc(C)cc2C)c1,WEHMPNXTQSRMBU-UHFFFAOYSA-N
rxn:5:182898:223456:227060,Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)cc1OC(C)C,CAQNJMOEEJAVSJ-UHFFFAOYSA-N
rxn:5:182891:223456:227083,O=c1ccc(-c2cccc3c2CCC3c2cccc(-n3cccc3)c2)n[nH]1,NKGRBXNJQVZUFE-UHFFFAOYSA-N
rxn:5:194934:227821:228486,C#Cc1nc(-c2cc(F)cc([N+](=O)[O-])c2)ccc1-c1cc(C)cc(C)c1CC,WCAZOUQPGJTDGM-UHFFFAOYSA-N
rxn:5:181737:228576:223456,Cc1ccc(C#N)cc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,VKPZVYPAPKSEPV-UHFFFAOYSA-N
rxn:1:57511:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4nc(Cl)ccc4O)nn3)cc21,KBMSTJJQDFWEDT-UHFFFAOYSA-N
rxn:1:62688:11852,OC1CCCC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,HKRIPFWWBIDXAH-UHFFFAOYSA-N
rxn:1:60332:17764,CCc1nc(-n2cc(-c3cc(I)c4c(c3)C(C(C)C)C(=O)N4)nn2)n[nH]1,SIBXHKCKBLVYSU-UHFFFAOYSA-N
rxn:1:45202:19044,CCN1C(=O)C(Cl)=C(n2cc(-c3ccnn3Cc3cccc(O)c3Br)nn2)C1O,JNXLNVSMQWKZLU-UHFFFAOYSA-N
rxn:1:59163:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2c(Br)cc(F)cc2Br)nn1,JWFAFXRQLVFJRY-UHFFFAOYSA-N
rxn:1:47230:8555,Cc1c(F)ccc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)c1Cl,QJNLBLZMVCGFAK-UHFFFAOYSA-N
rxn:1:62688:11727,CC(CN)Cc1cn(-c2cc(I)cc(I)c2I)nn1,LYDYEAYPDPIRAV-UHFFFAOYSA-N
rxn:1:62688:8711,CC1(C)CC1c1cn(-c2cc(I)cc(I)c2I)nn1,PDMRFOBFNXAKFI-UHFFFAOYSA-N
rxn:1:62688:22683,Cc1nn(-c2cncc(-c3cn(-c4cc(I)cc(I)c4I)nn3)c2)c(O)c1Br,ABQYRGANLOHGMS-UHFFFAOYSA-N
rxn:1:58903:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2c(Cl)cccc2Br)nn1,UPASJQQOABLPKZ-UHFFFAOYSA-N
rxn:1:62688:16810,CCc1c(-c2cn(-c3cc(I)cc(I)c3I)nn2)cnn1CCO,UIOAGOCTNOYFEG-UHFFFAOYSA-N
rxn:1:46720:17748,O=C1Nc2c(I)cc(-c3cn(CCC=Cc4nc(Cl)ccc4O)nn3)cc2C12CC2,GAWNULDGOIIQCM-UHFFFAOYSA-N
rxn:1:41718:8701,CC1(C)CNC1c1cn(-c2cc(Br)ccc2I)nn1,TUVWREVGCWEKIG-UHFFFAOYSA-N
rxn:1:41816:28587,Clc1ccc(Br)c(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)c1,BHBCPLMJAVFDEJ-UHFFFAOYSA-N
rxn:1:59109:270,Oc1ccc(Cl)nc1CCCCn1cc(Cc2ccccc2I)nn1,IRRZWWFLMQLWPF-UHFFFAOYSA-N
rxn:1:62588:7759,CN1CCCC1(C)c1cn(C2CCCC2I)nn1,HSBXEECIOUOJDB-UHFFFAOYSA-N
rxn:1:42304:15475,Clc1cncc(Cl)c1C#CCn1cc(Cn2cc(I)c(C3CCCC3)n2)nn1,AOVNZEQXBJCPEO-UHFFFAOYSA-N
rxn:1:62688:1302,COC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,FIEKKWPWESCYKF-UHFFFAOYSA-N
rxn:1:55948:7782,CC(C)[C@H](N)c1cn(CCI)nn1,LTMYZZBSKPXMDT-QMMMGPOBSA-N
rxn:1:60111:28359,COc1ncc(-c2cn(I)nn2)cc1Br,UEFOEOXBHMOEEW-UHFFFAOYSA-N
rxn:1:62688:11738,CC(CCO)c1cn(-c2cc(I)cc(I)c2I)nn1,IPEODMDQCVZDIO-UHFFFAOYSA-N
rxn:1:47492:12262,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(O)cc(Br)c3)nn2)cc1Cl,HHYSNHITMFTVSR-UHFFFAOYSA-N
rxn:1:51880:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cccc(O)c4O)nn3)cc21,KZMIGKIUMMIZCL-UHFFFAOYSA-N
rxn:1:64969:8693,C[Si](C)(CCCI)c1cn(CC2CC(=O)N(c3nc(Cl)c(Br)c(Cl)n3)C2)nn1,HREQFFXRWPRESF-UHFFFAOYSA-N
rxn:1:45657:31313,O=c1ccc(-c2cn(Cc3cc4c(I)cccc4nc3Cl)nn2)n[nH]1,HKTXYDIBEDLBSU-UHFFFAOYSA-N
rxn:1:60111:28495,NOCCc1cn(I)nn1,SMYIFGZTWKSLKY-UHFFFAOYSA-N
rxn:1:57548:17748,Nc1nc(Cl)ncc1CCCn1cc(-c2cc(I)c3c(c2)C2(CC2)C(=O)N3)nn1,KJLZPAUIKMBXIW-UHFFFAOYSA-N
rxn:1:59968:2892,O=C1OCC(n2cc(C3(c4ccccc4Br)CC3)nn2)=C1Br,CBICWHPXFDIXSQ-UHFFFAOYSA-N
rxn:1:62688:38498,NC(=O)OC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1,HCCKGODSVVKJDO-UHFFFAOYSA-N
rxn:1:62688:2096,CCNC(c1cn(-c2cc(I)cc(I)c2I)nn1)C(C)C,TUVXJNZSNIZGLJ-UHFFFAOYSA-N
rxn:1:62588:13970,CC1(C)CCCC(N)(c2cn(C3CCCC3I)nn2)C1,YSYSCGMCGKVSRY-UHFFFAOYSA-N
rxn:1:61827:6350,O=C(Cl)OC1(c2cn(-c3ccc(I)c(Br)c3)nn2)CCC1,GCPWTTCFGCTTOR-UHFFFAOYSA-N
rxn:1:65438:39742,ON=Cc1cn(Cc2ccc(I)c(Cl)c2)nn1,LQQNHKOUGMAZMV-UHFFFAOYSA-N
rxn:1:57112:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4ccc(O)nn4)nn3)cc21,AUMHGMBXVYIWBJ-UHFFFAOYSA-N
rxn:1:60332:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(-c4n[nH]c(CC)n4)nn3)cc21,UGBBRFSUCFHGIQ-UHFFFAOYSA-N
rxn:1:58884:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2c(Cl)cccc2Cl)nn1,LIBFEVRXJBRERW-UHFFFAOYSA-N
rxn:5:180142:228337:223456,CCOc1cc(F)c(-c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3OC)c2)cn1,AZEZYSJRAHSMQZ-UHFFFAOYSA-N
rxn:5:178616:226181:228757,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(C)ncc2OC)o1,AAFABTGZBILMTQ-UHFFFAOYSA-N
rxn:5:195525:227978:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C(C)C)ccc1F,ICJBHWJQWVKQRJ-UHFFFAOYSA-N
rxn:5:181739:223456:228393,COc1c(F)cc(F)cc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,WZLIJNAMDDZXSO-UHFFFAOYSA-N
rxn:5:180232:223456:223336,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc2[nH]ccc2c1F,BHHCYVJNHTWFHZ-UHFFFAOYSA-N
rxn:5:195790:223456:227309,CCC(C)c1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)cc(F)n1,USOVZTQZVLVTCL-UHFFFAOYSA-N
rxn:5:183061:225839:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cnc(-c3cccc(F)c3)nc2)C1=O,QOJPYUIVBFQMKW-UHFFFAOYSA-N
rxn:5:182638:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)c3occc3c2)cc(C#N)cc1C1CC1,VKQFISPDJKLTTL-UHFFFAOYSA-N
rxn:5:198685:228145:223456,COc1ccc(C#N)c(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c1,DRHNMFCURPXABI-UHFFFAOYSA-N
rxn:5:180677:223456:227036,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(C2CC2)ccc1C#N,ZGUOIJOYSDTFSK-UHFFFAOYSA-N
rxn:5:180876:223456:225509,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(C3CC3)nn(C)c2c1,XQOSZPRVMKOIOD-UHFFFAOYSA-N
rxn:5:183190:226412:223456,CC1(C)Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cc(F)cc(N3CCCC3)c2)C1=O,DWMCOPORSMOCGQ-UHFFFAOYSA-N
rxn:5:196772:223456:223207,CCc1n[nH]c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3cccc(C)c3)cc12,NYMVMCVKJQYEQO-UHFFFAOYSA-N
rxn:5:198750:228763:223456,CCc1c(F)cncc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,ITYUHXMNXLNOJU-UHFFFAOYSA-N
rxn:5:198670:227361:223369,COc1cc(-c2cncc3c(-c4cc(F)c5cn[nH]c5c4)cccc23)c(OC)cc1C,NVYNBPVVXCIMJD-UHFFFAOYSA-N
rxn:5:181957:229121:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cncc(F)c2C)cc1,KRTMTKZFDIURSJ-UHFFFAOYSA-N
rxn:5:181406:223248:227664,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2)c1C,YBXDGUKDXOWDAC-UHFFFAOYSA-N
rxn:5:195460:223456:226926,Cc1cc(C(C)(C)C)ccc1-c1cc(-c2ccc(=O)[nH]n2)cc(C)c1C#N,QTWUHVWLTZCFCP-UHFFFAOYSA-N
rxn:5:196333:223456:228108,CCc1ncc(C#N)cc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,HHAVRDUJRQGMLY-UHFFFAOYSA-N
rxn:5:195790:223456:226329,N#CC1(c2ccc(-c3cnc(-c4ccc(=O)[nH]n4)cc3C3CC3)cc2F)CC1,MWJZPRZHUWPACU-UHFFFAOYSA-N
rxn:5:183061:226075:223456,COc1ccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CC(C)C4=O)ccc2c1,NLXCHKBLJHFQJX-UHFFFAOYSA-N
rxn:5:194934:225417:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(OCC)ccc2ccccc12,JOYOWIAWWUYVIF-UHFFFAOYSA-N
rxn:5:196404:227968:223456,O=c1ccc(-c2cccc(-c3cncc(-c4cnccc4C4CCC4)c3)c2)n[nH]1,SGPWOXMOZOFTCW-UHFFFAOYSA-N
rxn:5:182635:225857:223456,Cc1ccn(-c2cc(F)cc(-c3ccc(-c4ccc(=O)[nH]n4)c4occc34)c2)n1,USMGPFAHAWSEII-UHFFFAOYSA-N
rxn:5:181406:223248:228252,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2c(OC)ccc(C)c2F)c1C,WBFTYQCQWAVDJV-UHFFFAOYSA-N
rxn:5:188956:226920:223456,Cc1ccc(C(C)(C)C)cc1-c1cnc(-c2ccc(=O)[nH]n2)c(OCC(C)C)c1,RDQFTWYNXSCKCW-UHFFFAOYSA-N
rxn:5:194936:223456:227915,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OCC)c(C)c1,IKJBTFVAAXUXPI-UHFFFAOYSA-N
rxn:5:179189:223456:227035,CCC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1,UOBBZBAEZHZHAX-UHFFFAOYSA-N
rxn:5:181581:226153:223456,COc1cc(C)c(-c2cc(-c3ccc(=O)[nH]n3)cc(C(C)C)c2)cc1C1CC1,OTAGTJSRSRXMOU-UHFFFAOYSA-N
rxn:5:182891:223456:226347,Cc1cc(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c(OC(C)C)cc1F,KHGDRPIFVKZPAO-UHFFFAOYSA-N
rxn:5:198445:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3cnoc23)c(F)c(C(F)(F)F)c1,ABCKEKVHIXZGAR-UHFFFAOYSA-N
rxn:5:182635:227980:223456,O=c1ccc(-c2ccc(-c3ccc(C4CC4)cc3F)c3ccoc23)n[nH]1,HOTMSBOLLJXTMC-UHFFFAOYSA-N
rxn:5:199082:223456:227076,CCC(C)c1ccc(F)c(-c2nc3cc(-c4ccc(=O)[nH]n4)ccc3cc2C)c1,AAVUZHMMWXNNKI-UHFFFAOYSA-N
rxn:5:198474:223456:228503,O=c1ccc(-c2cc(-c3ccc4c(c3)CCC4)c3ncoc3c2)n[nH]1,FEWGOEBYFBAWAD-UHFFFAOYSA-N
rxn:5:199058:223324:227078,COc1ccc(C2CC2)c(-c2ccnc3c(-c4cc(C)c5cn[nH]c5c4)c(C)ccc23)c1,XHRVNPMURYTWKU-UHFFFAOYSA-N
rxn:5:198750:226921:223456,Cc1cc(C)c(C2CC2)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,DZIRZWLVDKETJX-UHFFFAOYSA-N
rxn:5:198750:223456:226434,O=c1ccc(-c2cnc3c(-c4cc(F)cc(-n5cccc5)c4)cccc3c2)n[nH]1,MSMJCOFDYPTAHV-UHFFFAOYSA-N
rxn:5:195961:226917:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2cnco2)cc(C(C)(C)C)c1,XMMNTGCWLHZBNG-UHFFFAOYSA-N
rxn:5:180880:223456:228161,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(OCC)cc2F)c1,PWBYECCURSVWTK-UHFFFAOYSA-N
rxn:1:41745:28586,Clc1ccc(-n2cc(C3(c4ccccc4Cl)CCCC3)nn2)cc1Br,MRJWMWGYIZXYRU-UHFFFAOYSA-N
rxn:1:62688:27368,Nc1cncc(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)c1N,JCDGRKNQKUSNSQ-UHFFFAOYSA-N
rxn:1:52703:31198,COc1cc(Cl)ncc1-c1cn(CCC2CC2c2cc(Cl)cc(C=O)c2O)nn1,UKRMONUEJKMNQD-UHFFFAOYSA-N
rxn:1:62688:26508,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cc(F)c(Cl)nc1Cl,PVBYADLSHMMJMR-UHFFFAOYSA-N
rxn:1:62688:661,N#Cc1cn(-c2cc(I)cc(I)c2I)nn1,LVNPEBGPKOLCEF-UHFFFAOYSA-N
rxn:1:42103:1228,CC1(C)CCCC1(O)c1cn(CC#Cc2ccc(Cl)cc2Cl)nn1,QNIDVXFDUMXNDF-UHFFFAOYSA-N
rxn:1:61661:8693,C[C@H](c1cnnn1C)n1cc([Si](C)(C)CCCI)nn1,STRAGGGDTLOENW-SNVBAGLBSA-N
rxn:1:62688:23193,FC(F)C1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,BKJWHEOPSHNBHJ-UHFFFAOYSA-N
rxn:1:60111:17491,Clc1cc(C2CCC2)n(Cc2cn(I)nn2)n1,JQWIJYNYRZXPQD-UHFFFAOYSA-N
rxn:1:62688:39140,OCC(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCCCC1,WMILKFQOHLFIRZ-UHFFFAOYSA-N
rxn:1:49931:31313,Nc1ccc(C2C(Cn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)cc1N,OVWBYSIZOWTNPC-UHFFFAOYSA-N
rxn:1:59162:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2c(F)cc(Br)cc2Br)nn1,GYQDNEDCCXESEA-UHFFFAOYSA-N
rxn:1:62688:7760,CCN1CCCC1(C)c1cn(-c2cc(I)cc(I)c2I)nn1,AHUQBBAPRPHFBG-UHFFFAOYSA-N
rxn:1:52471:32306,Nc1cc(Cl)c(C2CC2CCn2cc(Cn3nc(Cl)cc3I)nn2)cc1Cl,SSBKXCPMQYLYTA-UHFFFAOYSA-N
rxn:1:41907:6349,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCCC1,DIPQHPIRGFMYPS-UHFFFAOYSA-N
rxn:1:47483:2763,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Br)c3O)nn2)cc1Cl,KGZXGYVYXLLGNU-UHFFFAOYSA-N
rxn:1:55859:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2cc(Br)cc(Br)c2N)nn1,FYVVRQPBDROAEH-UHFFFAOYSA-N
rxn:1:41918:28586,Clc1ccc(-n2cc(C3(c4ccccc4Cl)CCCC3)nn2)c(I)c1,KINITJDCWOUOKD-UHFFFAOYSA-N
rxn:1:47492:1062,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3ccc(Cl)c(Br)c3)nn2)cc1Cl,USNNMXMVHIMQNK-UHFFFAOYSA-N
rxn:1:62688:39421,FC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCNC1,SFTLUBUXGFGTIR-UHFFFAOYSA-N
rxn:1:49433:3564,O=C(O)c1cc(I)cc(Cl)c1OCc1cn(C2(CI)CNC2)nn1,WQCYKURCCSRLQL-UHFFFAOYSA-N
rxn:1:60111:7027,FC(F)(F)CC(CBr)Cc1cn(I)nn1,MXWRBMVSLCEGJV-UHFFFAOYSA-N
rxn:1:62688:38907,CCCC(C)C(O)c1cn(-c2cc(I)cc(I)c2I)nn1,NNKFBFVCOBPSLS-UHFFFAOYSA-N
rxn:1:48599:31489,Cc1n[nH]c(N)c1C(O)C(O)CCn1cc(-c2cc(Cl)ccc2I)nn1,AUPKYUODARSJKA-UHFFFAOYSA-N
rxn:1:42376:793,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(Br)c(Cl)c3F)nn2)n1,BIQUHNFPFMQWCN-UHFFFAOYSA-N
rxn:1:60111:31878,CC1(C)OB(Cc2cn(I)nn2)OC1(C)C,GWCTVCYQLKJXPO-UHFFFAOYSA-N
rxn:1:41718:5943,CC(Oc1cncc(C(=O)O)n1)c1cn(-c2cc(Br)ccc2I)nn1,IMNVTPWIDYXQBO-UHFFFAOYSA-N
rxn:1:62688:24203,COC1CN(C(C)c2cn(-c3cc(I)cc(I)c3I)nn2)C1,RIROXHUYMSOTOQ-UHFFFAOYSA-N
rxn:1:62688:3248,Brc1cncc(Br)c1-c1cn(-c2cc(I)cc(I)c2I)nn1,QZOCWAWNMWDJCC-UHFFFAOYSA-N
rxn:1:42865:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cc(Cl)cc(C=O)c4O)nn3)cc21,AMYQXCDARLBYBN-UHFFFAOYSA-N
rxn:1:42667:27422,Nc1cc(Cl)c(C#CCn2cc(C3CC(=O)N(c4cc(Cl)nc(Cl)n4)C3)nn2)c(Cl)c1,CASCCIOXSVWCGT-UHFFFAOYSA-N
rxn:1:40159:36322,COc1ccc(Cl)c(-n2cc(-c3cccc(-c4c[nH]c(=O)cc4C)c3)nn2)c1,ASEYIAMBAZNUAD-UHFFFAOYSA-N
rxn:1:62688:32090,CC(C)(CCCO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,VIKXLKGEUMATQK-UHFFFAOYSA-N
rxn:1:62688:31536,C[C@@]1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1=O,RCXZTWQNMJQPPU-HNNXBMFYSA-N
rxn:1:41507:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4cnc(Br)cn4)nn3)cc21,WPFLNRIVLVAXLU-UHFFFAOYSA-N
rxn:1:55380:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2cc(N)ccc2Cl)nn1,FNDFNLVCFBUZGD-UHFFFAOYSA-N
rxn:1:40235:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4cnc(Cl)nc4N)nn3)cc21,IJCCKRCMWCPSCR-UHFFFAOYSA-N
rxn:1:42029:1570,Cc1ccc(-n2cc(COc3c(I)cc(C=NO)cc3I)nn2)cc1I,PAWZKCCBDWGKIL-UHFFFAOYSA-N
rxn:1:43625:8693,C[Si](C)(CCCI)c1cn(CC#Cc2ccc(Cl)nn2)nn1,DTPFIHWSHVRPHT-UHFFFAOYSA-N
rxn:1:55398:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2cc(Br)ccc2N)nn1,JNFMRHCQNLTUMD-UHFFFAOYSA-N
rxn:4:217475:227550,CCOc1ccc(-c2c(C)cc([N+](=O)[O-])c3nonc23)c(F)c1Cl,ALSFQMYFNXRYHJ-UHFFFAOYSA-N
rxn:4:192501:227669,COc1c(F)c(C)cc(-c2ccc(CN(C)C)cc2F)c1F,SOOKIHCZBMOFMK-UHFFFAOYSA-N
rxn:4:195188:223919,CN(C(=O)c1ccc(-c2cc(F)cc([N+](=O)[O-])c2F)cc1Cl)C1CCCCC1,HASIWMVVHWRCEB-UHFFFAOYSA-N
rxn:4:211510:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cc3nc[nH]c3cc2Cl)c1F,PKWCSVLNCRYOSP-UHFFFAOYSA-N
rxn:4:201252:228724,COC(=O)c1c(C#N)ccc(-c2ccc(C#N)cc2Cl)c1[N+](=O)[O-],ITTGIWSFAMGZQE-UHFFFAOYSA-N
rxn:4:208874:228423,COc1c(-c2c(C)nc(Cl)c([N+](=O)[O-])c2C)ccc(Cl)c1F,VSQJQVZTTLTZBD-UHFFFAOYSA-N
rxn:4:204345:226708,CCOC(=O)c1cnc2cc(-c3cc(C4OCCO4)ccc3Cl)cnc2c1Cl,ZOASZQHSVPWODP-UHFFFAOYSA-N
rxn:4:210458:226926,Cc1cc(C(C)(C)C)ccc1-c1c(C)ccc2c(Cl)c(C#N)cnc12,UQEIPICCSOYTPQ-UHFFFAOYSA-N
rxn:4:200102:228973,CCOC(=O)c1c(C#N)ccc(-c2c(Cl)cnc(F)c2F)c1[N+](=O)[O-],DRHFLKGISWKIND-UHFFFAOYSA-N
rxn:4:218450:228169,CCOc1ccc(-c2c(C)nc3c(Cl)[nH]cnc2-3)cc1Cl,HWUBGBWQSZTMGK-UHFFFAOYSA-N
rxn:4:195778:224302,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1C,RRSJMGZBOLYRNZ-UHFFFAOYSA-N
rxn:4:211761:223919,CN(C(=O)c1ccc(-c2ccc3nncc(Cl)c3c2)cc1Cl)C1CCCCC1,RXSWXRDXARLXBA-UHFFFAOYSA-N
rxn:4:210271:228716,Cc1cc(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)cnc1C#N,YIARZJJGKZUJLQ-UHFFFAOYSA-N
rxn:4:191719:226043,COc1c(F)cc(Cl)c(-c2ccc(C=C[N+](=O)[O-])cc2)c1[N+](=O)[O-],NOOHCIYIVNFFNK-UHFFFAOYSA-N
rxn:4:185770:227550,CCOc1ccc(-c2ccc(OCCON)c(Cl)c2)c(F)c1Cl,SYDXSVQVJFJSEC-UHFFFAOYSA-N
rxn:4:222084:228436,COc1ccc(F)c(Cl)c1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccccc5)C(=O)C43)n2)cc1,YJLZQLKEPUUJKQ-UHFFFAOYSA-N
rxn:4:194171:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)cc(F)c1F,MHANCHMMZPVQEP-UHFFFAOYSA-N
rxn:4:203015:226337,CCCc1ccnc(-c2cc(C3CC3)cc(C#N)c2Cl)c1C#N,IRCCKGGNBDAWKC-UHFFFAOYSA-N
rxn:4:197511:224256,CCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(C(=O)N4CCCCC4C)c3)ccc21,WMXANLAIJWDFFC-UHFFFAOYSA-N
rxn:4:211820:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc3c(Cl)ncnc23)c1F,AEWVYHYJSQNVLI-UHFFFAOYSA-N
rxn:4:217491:227101,Cc1cc(-c2ccc3c(C#N)n[nH]c3c2C)c(Cl)cc1C1CC1,OBHWKYDFNAZSHW-UHFFFAOYSA-N
rxn:4:190741:226808,CCOC(=O)c1cnc2c(-c3cnc(Cl)c(-n4cccn4)c3)cc(C)cc2c1Cl,WXALJINNKXIQIL-UHFFFAOYSA-N
rxn:4:185770:227571,CCOc1cc(F)c(-c2ccc(OCCON)c(Cl)c2)cc1Cl,VHXIYWVJUWMHEL-UHFFFAOYSA-N
rxn:4:221016:226923,Cc1cc(C2CC2)c(C)cc1-c1nnc2c(Cl)nccn12,UXZLAMZRUJQKIH-UHFFFAOYSA-N
rxn:4:210030:227101,Cc1cc(-c2ccc(Cl)c3c(C#N)nccc23)c(Cl)cc1C1CC1,VXUIWELICZHQTN-UHFFFAOYSA-N
rxn:4:201252:228404,COC(=O)c1c(C#N)ccc(-c2ccc(F)c(OC)c2Cl)c1[N+](=O)[O-],RQAJUBORZNVVTF-UHFFFAOYSA-N
rxn:4:199274:222770,Cc1cc(Cl)c2ccc(-c3ccc(C(=O)NC4CCCC4)c(Cl)c3)c(C)c2n1,LYVOJNDZHGVYHL-UHFFFAOYSA-N
rxn:4:190030:223366,Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)cc1,WNVIZAAMGYZWLX-UHFFFAOYSA-N
rxn:4:178737:224654,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)cc2C(=O)C(F)F)ccc1F,FOJRJIRGMGPVSW-UHFFFAOYSA-N
rxn:4:196041:227115,Cc1cc(-c2ccc(F)cc2C2=NOC(=O)C2)c(F)cc1C1CC1,KYILBRRZNVWUHH-UHFFFAOYSA-N
rxn:4:208320:228442,COc1cc(Cl)c(F)cc1-c1cc(C)c(C#N)nc1Cl,RJAPBNUQUVRFDA-UHFFFAOYSA-N
rxn:4:217536:226138,CCn1cc(-c2c(C)cc(C#N)cc2C2CC2)c2ncnc(Cl)c21,BMSSOYXJLPYKMH-UHFFFAOYSA-N
rxn:4:182708:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc3c(c2Cl)C(=O)OC3)c(F)c1Cl,BIOQUIRLMPNAPU-UHFFFAOYSA-N
rxn:4:191383:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C(F)F)c(C#N)c2)c1F,ZBBNUBGBHMKMHW-UHFFFAOYSA-N
rxn:4:192876:224302,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1C1CCC1,DSYUMWNOMOIGEH-UHFFFAOYSA-N
rxn:4:215373:223919,CN(C(=O)c1ccc(-c2cnc(C3(C(F)(F)F)N=N3)c(F)c2)cc1Cl)C1CCCCC1,ZCVDZLATSQEUKT-UHFFFAOYSA-N
rxn:4:217357:227518,COc1ccc(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(F)c1C#N,URGFGGGLAQFHTO-UHFFFAOYSA-N
rxn:5:198237:223456:226670,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-n2cccn2)c1,IFSPWZSPWDFAKA-UHFFFAOYSA-N
rxn:5:197413:226854:226438,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1cnc(C2CCCC2)cc1F,YIUDXXXFJVCHJY-UHFFFAOYSA-N
rxn:5:195466:223456:227107,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)c(C)cc2C#N)c(F)c(C2CC2)c1,RMXPYXKPDDATMS-UHFFFAOYSA-N
rxn:5:194934:227874:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c2occc2c1,HJPABNUXSFYGRX-UHFFFAOYSA-N
rxn:5:176754:223456:227055,CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C2CC2)c1,KBMLQAAZXJIDHK-UHFFFAOYSA-N
rxn:5:198745:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3cccnc23)cc(C#N)cc1C1CC1,IMOIVOKXNIASKW-UHFFFAOYSA-N
rxn:5:177902:226134:223456,COC(=O)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C#N)cc(C4CC4)c3C)c2)cc1,MMBNIHZVYXBNNK-UHFFFAOYSA-N
rxn:5:191677:225851:223456,CCOc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-n2ccnc2C)c1,UENFLLZWNFALPM-UHFFFAOYSA-N
rxn:5:194946:223456:226907,N#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cccc2c1CCC21CC1,IIBMLUNKKCGCFR-UHFFFAOYSA-N
rxn:5:180876:223369:227107,C#Cc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1cc(C)cc(C2CC2)c1F,NQDNIKJNHMLHBF-UHFFFAOYSA-N
rxn:5:178712:223456:225486,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(-c2ccccc2)c1,MDOVXHUEAQQALL-UHFFFAOYSA-N
rxn:5:197761:223456:227034,CC(C)c1ccc(-c2ccc(=O)[nH]n2)c2cnc(-c3c(C#N)cccc3C3CC3)cc12,NUAIMOQQXLZALX-UHFFFAOYSA-N
rxn:5:192084:223456:227812,CC(C)Cc1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)c1,NXNBCYXOVWYWFQ-UHFFFAOYSA-N
rxn:5:178712:223456:227049,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OCC)c(C)c1,DSHXMJGTABEJJQ-UHFFFAOYSA-N
rxn:5:182891:223329:223324,Cc1ccc2cn[nH]c2c1-c1cccc2c1CCC2c1cc(C)c2cn[nH]c2c1,DRVPWLAYNKJZIG-UHFFFAOYSA-N
rxn:5:198435:227854:223456,Cn1ccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)ccc21,WBBDTSCRTOTSFN-UHFFFAOYSA-N
rxn:5:196765:227680:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cccc2c1OC(F)(F)O2,NKOHBRFWICJVOQ-UHFFFAOYSA-N
rxn:5:197566:223456:223149,CCOc1cc2cn[nH]c2cc1-c1nc2cc(-c3ccc(=O)[nH]n3)ccc2cc1CC,XWZZNSGRBFWEKZ-UHFFFAOYSA-N
rxn:5:198120:226907:223456,O=c1ccc(-c2ccc(-c3cccc4c3CCC43CC3)cn2)n[nH]1,NHQCMHVNXRNESQ-UHFFFAOYSA-N
rxn:5:195525:227108:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CCC2)ccc1F,FLSLNYCKWMMVQJ-UHFFFAOYSA-N
rxn:5:179537:226044:223456,CCOc1cc(C)c(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)cc1-c1ccc(=O)[nH]n1,YVFBCDWCUANZIC-UHFFFAOYSA-N
rxn:5:198670:223373:223248,O=c1ccc2cc(-c3cccc4c(-c5c(F)ccc6[nH]ncc56)cncc34)cnc2[nH]1,YMVQXOAHVRYUSD-UHFFFAOYSA-N
rxn:5:179537:226207:223456,CCOc1cc(C)c(-c2ccc3cnc(OC)cc3c2)cc1-c1ccc(=O)[nH]n1,VKCNOLNYRBOEJJ-UHFFFAOYSA-N
rxn:5:195464:227988:223456,Cc1cc(-c2ccc(=O)[nH]n2)c(C#N)c(-c2cccc(C3CC3)c2F)c1,LARXPKYVBUWTMT-UHFFFAOYSA-N
rxn:5:199082:223456:226175,Cc1cc(N2CCCC2)ccc1-c1nc2cc(-c3ccc(=O)[nH]n3)ccc2cc1C,XJHBYLMKMMSGGV-UHFFFAOYSA-N
rxn:5:199096:223456:227968,Cc1cc(-c2ccc(=O)[nH]n2)nc2ccc(-c3cnccc3C3CCC3)cc12,JSNRASQIRAPFMO-UHFFFAOYSA-N
rxn:5:194934:225841:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cnc(C)c2)c1,WWNRYWQGMSAFHT-UHFFFAOYSA-N
rxn:5:198663:223456:226439,O=c1ccc(-c2cc3cc(-c4ccc(-n5cccc5)cc4F)ccc3cn2)n[nH]1,WCAMTAGYRGBCID-UHFFFAOYSA-N
rxn:5:198911:223248:227355,CCOc1ccc(C)c(F)c1-c1cc2c(C)c[nH]c2cc1-c1cnc2[nH]c(=O)ccc2c1,CTUORAKCVSUZPB-UHFFFAOYSA-N
rxn:5:198670:227056:223369,COc1cccc(C2CC2)c1-c1cncc2c(-c3cc(F)c4cn[nH]c4c3)cccc12,XTRZHCCLAHLGNI-UHFFFAOYSA-N
rxn:5:181739:223456:223302,Cc1ccc2[nH]ccc2c1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,NGQGDYYLMLUYAU-UHFFFAOYSA-N
rxn:5:188957:227107:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2OCC(C)C)c(F)c(C2CC2)c1,LMGBZSXKCUILQV-UHFFFAOYSA-N
rxn:5:198670:229041:223324,Cc1cccc(F)c1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,RNKYLNMGSUYNPU-UHFFFAOYSA-N
rxn:5:180874:225657:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCOCC2)c(C)c1,LLOIYCWUCWDXNL-UHFFFAOYSA-N
rxn:5:180142:223011:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cc3[nH]ncc3cc2OC(C)C)c1,ZBFATJTWPUXOJL-UHFFFAOYSA-N
rxn:5:194936:223456:225418,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2cc(OCC)ccc2c1,MHSCWYDVCKWDID-UHFFFAOYSA-N
rxn:5:182818:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccccc23)cc(C2CC2)c1,DKEFXLYSMBPVBL-UHFFFAOYSA-N
rxn:5:183061:227020:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cncc(C#CC3CC3)c2)C1=O,XHPQHARUPWOMHU-UHFFFAOYSA-N
rxn:5:183061:225939:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cnc(C(F)(F)F)c(C(C)C)c2)C1=O,CKXKBEYXKJVJKD-UHFFFAOYSA-N
rxn:5:183061:223324:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)cc2[nH]ncc12,UGJZTLGNFKXSQC-UHFFFAOYSA-N
rxn:5:180880:223456:225815,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(C3CC3)cc2C(F)(F)F)c1,WGMXEHSJVQNQBF-UHFFFAOYSA-N
rxn:5:195524:223456:228073,CCc1cc(-c2ccc(=O)[nH]n2)cnc1-c1c(F)ccc2ccoc12,OPXBDBQYDUTLEX-UHFFFAOYSA-N
rxn:5:198670:228160:223324,CCOc1cccc(F)c1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,IEIUSAJKBYOXNK-UHFFFAOYSA-N
rxn:5:197410:228018:223456,COc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(F)cc(C4CC4)c3)c12,ATXYIAYYBGAWMQ-UHFFFAOYSA-N
rxn:5:178712:223456:227973,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OC)c(C)c1,OCMJGWWWKNUWJE-UHFFFAOYSA-N
rxn:5:197566:223456:226084,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2c(c1)C(=O)CCCC2,OUQCXZVKDQVQTG-UHFFFAOYSA-N
rxn:5:199081:226077:223456,COc1ccc2ccccc2c1-c1ccc2nc(-c3ccc(=O)[nH]n3)cc(C)c2c1,UKHIDCMCJRYBIW-UHFFFAOYSA-N
rxn:5:194934:228042:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2cccnc2n1C,UVHLCAGURCTFFD-UHFFFAOYSA-N
rxn:5:198197:223456:227115,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)c[n+]([O-])c2)c(F)cc1C1CC1,XJBZNONGLQPOMQ-UHFFFAOYSA-N
rxn:5:198636:227283:223456,N#Cc1cc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc(C2CC2)n1,XLUBQFHSBXTPGB-UHFFFAOYSA-N
rxn:5:194944:223456:227035,N#Cc1cc(-c2cc(C#N)cc(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,AMOGCMSYELGLSR-UHFFFAOYSA-N
rxn:5:196417:223456:223458,Cc1n[nH]cc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cn2)c1,TZYOZQWTYRFQLT-UHFFFAOYSA-N
rxn:5:182635:228630:223456,CCc1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c1,WQFRXICWBSTDJC-UHFFFAOYSA-N
rxn:5:182635:228013:223456,O=c1ccc(-c2ccc(-c3ccc(F)c(C4CC4)c3)c3ccoc23)n[nH]1,DDDAZFYUGUMSKH-UHFFFAOYSA-N
rxn:5:182635:228204:223456,Cc1cc(C#N)c(F)c(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c1,AQPPOWSXVGTOGD-UHFFFAOYSA-N
rxn:5:195789:223456:226710,COc1c(C)cc(-c2ccc(=O)[nH]n2)nc1-c1ccc(F)c([Si](C)(C)C)c1F,IKKJADSZCGPOKP-UHFFFAOYSA-N
rxn:5:183189:226431:223456,CC1(C)OCc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(N4CCCC4)c(F)c3)c2O1,IXNBHALIRMOLSW-UHFFFAOYSA-N
rxn:5:191767:223248:227955,COc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2C(C)C)c1[N+](=O)[O-],HFYPTYIYWDBSRC-UHFFFAOYSA-N
rxn:5:194936:223456:228396,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)cc(OC)cc1F,ZYIPCDIKNZPVJV-UHFFFAOYSA-N
rxn:5:198670:227548:223243,CCOc1ccc(F)c(F)c1-c1cncc2c(-c3cc4[nH]ncc4cc3OC)cccc12,NELAILABFLUQIQ-UHFFFAOYSA-N
rxn:5:181739:227968:223456,O=c1ccc(-c2ccc(-c3cccc(-c4cnccc4C4CCC4)c3)cc2)n[nH]1,RIGPGNUUIUKQCF-UHFFFAOYSA-N
rxn:5:199058:223319:229292,Cc1ccc2c(-c3ccoc3C)ccnc2c1-c1cc(C)c2[nH]ncc2c1,MSVFRFURNJRDSZ-UHFFFAOYSA-N
rxn:5:199129:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCCN=C3)cc(C#N)cc1C1CC1,HCGFLOXQCIHQPT-UHFFFAOYSA-N
rxn:5:180876:223324:227107,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cc(C)cc(C2CC2)c1F,PZHGGAOYCCJOFT-UHFFFAOYSA-N
rxn:5:180879:227828:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2CC2)c1C,MUQHAHTVLYWNEQ-UHFFFAOYSA-N
rxn:5:179536:226133:223456,Cc1c(C#N)cc(C2CC2)cc1-c1ccc(OC(C)C)c(-c2ccc(=O)[nH]n2)c1,BLGQHLNTOLEPGB-UHFFFAOYSA-N
rxn:5:194934:226600:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c(F)c(OCC)c1F,VDIUPGBGGFGRSF-UHFFFAOYSA-N
rxn:5:194934:226907:223326,C#Cc1nc(-c2cccc3c(C)n[nH]c23)ccc1-c1cccc2c1CCC21CC1,RMFWFCZQBHSASX-UHFFFAOYSA-N
rxn:5:198670:228617:223369,COc1cccc(C)c1-c1cncc2c(-c3cc(F)c4cn[nH]c4c3)cccc12,MQFWFGGTSLZWMB-UHFFFAOYSA-N
rxn:5:180876:223456:223319,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2[nH]ncc2c1,RKRHUVZUYODWEC-UHFFFAOYSA-N
rxn:5:194934:227025:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CC2)cnc1CC,DMHWVCLFJKJWND-UHFFFAOYSA-N
rxn:5:182892:223456:228073,O=c1ccc(-c2ccc3c(c2)CCC3c2c(F)ccc3ccoc23)n[nH]1,ACUAKWMYWRXYFL-UHFFFAOYSA-N
rxn:3:60580:38333:117022,C=CC[C@@H](C(=O)NC(c1ccccc1)C1CC1C)n1cc(-c2cccc(F)c2)nn1,ANZIJADZOWZGIT-ZFEQWDBISA-N
rxn:3:50803:12191:78426,O=C(NCCc1ccc2c(c1)CCC2)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,ZIMOPJFQQUTSLT-XZOQPEGZSA-N
rxn:3:60338:32416:133454,COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)cc1,AWQMZVSVPJDTDA-CFNGCBKDSA-N
rxn:3:60582:38590:91558,C=CC[C@H](C(=O)NCC1(CC(C)(F)F)CC1)n1cc(-c2cc(F)cc(F)c2)nn1,LJXOPGROGGPMQG-QGZVFWFLSA-N
rxn:3:60338:32416:102412,CCC(Cc1ccc(OC)cc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,XKSSVSOFUDJDPW-UHFFFAOYSA-N
rxn:3:60580:2934:85539,C=CC[C@@H](C(=O)NC(C)C1(CC)CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,SCTJQHXJKJZAHV-INSVYWFGSA-N
rxn:3:50803:32416:110080,Cc1cccc(C)c1C(F)(F)CNC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,RDQUZRUMVNGMFU-UHFFFAOYSA-N
rxn:3:60582:38333:68390,C=CC[C@H](C(=O)NCC(C)(C)C1CC1)n1cc(-c2cccc(F)c2)nn1,QJDQJSCRXLASEX-GOSISDBHSA-N
rxn:3:60338:3122:105655,O=C(N[C@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3(C(F)F)CC3)nn2)c1,IKXHEVYFKZTXER-DEOSSOPVSA-N
rxn:3:60338:2123:66981,O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-NYKYFDBJSA-N
rxn:3:60580:9305:91558,C=CC[C@@H](C(=O)NCC1(CC(C)(F)F)CC1)n1cc(-c2cc(F)ccc2F)nn1,DKSSKUUWCPACAW-KRWDZBQOSA-N
rxn:3:60580:3254:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2ccc(C)c3ccccc23)nn1,IROFOOLGVPYYGZ-VGSWGCGISA-N
rxn:3:60338:2123:87802,O=C(NC(Cc1ccccc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,BVZNDVOPYUERDN-UHFFFAOYSA-N
rxn:3:60582:38890:111267,C=CC[C@H](C(=O)NCC1(CC)CC(F)(F)C1)n1cc(-c2cccc(F)c2F)nn1,HKPMZMHGYBOTHI-MRXNPFEDSA-N
rxn:3:50803:32167:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5cnnn5C(F)F)nn4)cc3)CC2)c1C,OECNFEZRUQSCFM-UHFFFAOYSA-N
rxn:3:60338:38940:82323,CCOc1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,RSUSTSDRZLLNJM-DEOSSOPVSA-N
rxn:3:60582:38272:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,OYXFIGNZMVXBKG-LJQANCHMSA-N
rxn:3:60338:32622:87957,CC(C)(CC1Cc2ccccc2C1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,OHULGZJKQFKREP-NRFANRHFSA-N
rxn:3:50803:32622:135366,CC(C)C(CNC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1)c1ccccc1,SJDAGLRFRKPXOB-AIBWNMTMSA-N
rxn:3:50803:23186:85977,Cc1cc(C)c(C)c(C(F)(F)CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)c1C,IVCLDMQNMBGQRQ-FPOVZHCZSA-N
rxn:3:60582:3254:66061,C=CC[C@H](C(=O)N[C@H](C)C1CC(F)C1)n1cc(-c2ccc(C)c3ccccc23)nn1,AAGXYSLIHMGOKP-HXPZTIBPSA-N
rxn:3:60580:3254:98523,C=CC[C@@H](C(=O)N[C@@H](C)C1CC(F)C1)n1cc(-c2ccc(C)c3ccccc23)nn1,AAGXYSLIHMGOKP-LYHSWCNTSA-N
rxn:3:60582:9305:91558,C=CC[C@H](C(=O)NCC1(CC(C)(F)F)CC1)n1cc(-c2cc(F)ccc2F)nn1,DKSSKUUWCPACAW-QGZVFWFLSA-N
rxn:3:50803:23186:75122,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)CCC1,SOYLSSOLCRTJIT-FPOVZHCZSA-N
rxn:3:60338:2123:99699,O=C(NCC1(c2ccccc2)CC1F)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,IZRQGIMVWHSFKC-UHFFFAOYSA-N
rxn:3:60338:2123:70129,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)CCO2,YMWDYMPSWYKWAR-YANBTOMASA-N
rxn:3:60580:2990:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2cc(F)c(C)cc2F)nn1,QPUBEUJFFVHAHR-SFHVURJKSA-N
rxn:3:60338:32416:91418,CCC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccc(OC)cc1,CMIOVJSNBBIURK-UHFFFAOYSA-N
rxn:3:60338:6155:136898,Cn1nnc(-c2cn(-c3cc(C(=O)NC(CC(C)(C)C)c4ccc5c(c4)COC5)ccc3C(F)(F)F)nn2)n1,KCTHILJEYBFNFB-UHFFFAOYSA-N
rxn:3:50803:28725:139217,Cc1ccccc1CC(C)NC(=O)c1ccc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)cc1,ZRWFWZQFKMOHJI-WHEOGPIBSA-N
rxn:3:60338:32622:66981,O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-QKNQBKEWSA-N
rxn:3:50803:23188:126903,Cc1cc(C2CC2)ccc1CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,QDEGLBMVGQBIAV-UHFFFAOYSA-N
rxn:3:50803:2758:70218,CC(C)(CCc1coc2ccccc12)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,WINYCVRWDUCPDC-UHFFFAOYSA-N
rxn:3:60338:32416:95130,Cc1ccccc1CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)CC1,BUEIXULUHNZTOC-UHFFFAOYSA-N
rxn:3:60338:2123:120047,CCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)CCO2,DJRMQXBWPZFHME-CNPZASKASA-N
rxn:3:50803:32621:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1,KGIBGGPQCMCIQJ-WHCXFUJUSA-N
rxn:3:50803:32621:76782,CC(C)(CNC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1)Oc1ccccc1,QCPYOQXHBNDDRG-GOSISDBHSA-N
rxn:3:60338:2123:102465,O=C(NC1CCC1OCc1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,CKSDWYYRLBHKHW-UHFFFAOYSA-N
rxn:3:50803:23186:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,GDOWMLHHOCCMSX-LMBAYHJBSA-N
rxn:3:60338:2123:99728,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccco1,JXYMRKFTKFYVEB-WHCXFUJUSA-N
rxn:3:50803:39714:80394,N#CCCCc1cn(-c2ccc(C(=O)NCC3(Cc4ccccc4)CC3)cc2)nn1,CDBBGAVDUXBZFQ-UHFFFAOYSA-N
rxn:3:60338:6155:110047,Cc1cc(C)c([C@@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c(C)c1,VHHXPYDUJPOGKK-HXUWFJFHSA-N
rxn:3:50803:12191:111056,C[C@]1(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)C[C@H]1c1ccccc1,UPPDZAKZHIMPII-VRIJDZSUSA-N
rxn:3:50803:32621:139217,Cc1ccccc1CC(C)NC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1,CNANEPPILFBTEL-UUSAFJCLSA-N
rxn:3:60338:32622:109388,Cc1cccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-BWDMCYIDSA-N
rxn:3:60582:9305:111267,C=CC[C@H](C(=O)NCC1(CC)CC(F)(F)C1)n1cc(-c2cc(F)ccc2F)nn1,XICZRKBQBSTONC-QGZVFWFLSA-N
rxn:3:43543:39405:88237,O=C(NOC1CC1)c1cc(C#CCn2cc(-c3ccncn3)nn2)cc(C(F)(F)F)c1,KLCSHHREZZJGHC-UHFFFAOYSA-N
rxn:3:50803:32622:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1,KGIBGGPQCMCIQJ-NNBQYGFHSA-N
rxn:3:59820:710:88237,CCC(C)Cc1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,GRTIBLSEEYSVAA-UHFFFAOYSA-N
rxn:3:50803:3205:118365,O=C(NCC(c1ccccc1)C1CC1)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,WYQJTZCCJRQNTB-UHFFFAOYSA-N
rxn:3:50803:23188:97625,Cc1ccc(C(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,PEELWAJBXBLANG-UHFFFAOYSA-N
rxn:3:60338:927:130914,COC1CC(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)C1,BXMZEXCSQPNCCL-UHFFFAOYSA-N
rxn:3:50803:3205:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)CC1,VQFNRZKJBNNZMN-UHFFFAOYSA-N
rxn:3:60340:3205:117125,Cc1cc(C(=O)N[C@H]2CC[C@H]2c2ccccc2)ccc1-n1cc(CC2CC(F)(F)C2)nn1,JCZCNFOOLNEJEC-VXKWHMMOSA-N
rxn:3:60582:38333:127049,C=CC[C@H](C(=O)N[C@H](CCC)c1ccccc1)n1cc(-c2cccc(F)c2)nn1,FDZGQJWQQHUXEZ-IFMALSPDSA-N
rxn:3:50803:23188:110701,N#CC1(Cc2cn(-c3ccc(C(=O)NC[C@@]4(c5ccccc5)CC4F)cc3)nn2)CC(F)(F)C1,UWPLBAOXKMUSCO-MQNHUJCZSA-N
rxn:3:60338:32416:133899,CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccc(OC)cc1C,IYJDHGIHBWLEMU-UHFFFAOYSA-N
rxn:3:50803:23186:102718,CC(C)(CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)Cc1ccccc1,IFIYPHUNJNZCKW-FPOVZHCZSA-N
rxn:3:60338:39087:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC4)nn3)c2)CC1,KYSKJVQZSCOWDW-UHFFFAOYSA-N
rxn:3:41420:6145:142033,CONC(=O)c1ccc(C=CCn2cc(-c3cnn(C)c3C(C)C3CC3)nn2)c(C(F)(F)F)c1,RJJTXCGAYVONGH-UHFFFAOYSA-N
rxn:3:50803:3205:72189,C[C@@H](NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)C1CCc2ccccc21,BDNLGQNHAYJEFI-XESZBRCGSA-N
rxn:2:80077:118941,CCc1ccc2c(NC(c3ccc4occc4c3)C(C)CC)cnnc2c1,PDMDQSIUYOPDKJ-UHFFFAOYSA-N
rxn:2:156874:171770,CCOc1ccc(-c2nnnn2CC)cc1NC(CC)c1cccc(-c2cccc3[nH]ccc23)c1,IGNSOCKMFYDLPZ-UHFFFAOYSA-N
rxn:2:79526:165251,CCc1nnc2c(NC3COc4ccc(-c5c(C)cc(OC)cc5C)cc43)nccn12,GJEVGINPSONTBC-UHFFFAOYSA-N
rxn:2:79526:155935,CCc1nnc2c(NC3CCCc4ccc(-c5ncc(C)cc5C)cc43)nccn12,TYXRLWJFJNDCPX-UHFFFAOYSA-N
rxn:2:125960:156086,CC(C)Cc1nnc2c(NC3CCCc4ccc(-c5ncc6[nH]ccc6n5)cc43)nccn12,OPMPTZLHZVQDCF-UHFFFAOYSA-N
rxn:2:101925:165251,CCCc1nnc2c(NC3COc4ccc(-c5c(C)cc(OC)cc5C)cc43)nccn12,FWBKXXCTMTUKLM-UHFFFAOYSA-N
rxn:2:101925:166128,CCCc1nnc2c(NC3CCc4ccc(-c5c(C)nn6cccnc56)cc43)nccn12,RDWHBXVBEZOOFR-UHFFFAOYSA-N
rxn:2:108599:156086,CCC(CC)c1nnc2c(NC3CCCc4ccc(-c5ncc6[nH]ccc6n5)cc43)nccn12,BAIPPWUBRHTCEN-UHFFFAOYSA-N
rxn:2:114206:166128,Cc1nn2cccnc2c1-c1ccc2c(c1)C(Nc1nccn3c(C(C)C)nnc13)CC2,QQODOMDDEPFKBA-UHFFFAOYSA-N
rxn:2:129172:169205,CCc1nnc2c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)c(C)ccn12,GAQOPYMSPRMVGT-UHFFFAOYSA-N
rxn:2:156874:171912,CCOc1ccc(-c2nnnn2CC)cc1NC(CC)c1cccc(-c2cc3c(OC)cccc3[nH]2)c1,SMRNVWBTMLFYFQ-UHFFFAOYSA-N
rxn:2:114206:150438,CC(C)c1nnc2c(NC3CCCc4ccc(-c5cnn6cccnc56)cc43)nccn12,GAVFOJKGPMOCBW-UHFFFAOYSA-N
rxn:2:94859:163807,Cc1cc(C(C)C)cnc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,PICOMSMRIXSSGX-UHFFFAOYSA-N
rxn:2:76493:169969,CCN1CCc2n[nH]c(NC3CCCc4ccc(-c5cc(OC)c6cc[nH]c6c5)cc43)c2C1,GFRBRZGESKSDQX-UHFFFAOYSA-N
rxn:2:156874:170333,CCOc1ccc(-c2nnnn2CC)cc1NC(CC)c1cccc(-c2ccc3c(cnn3C)c2C)c1,CJMJPSLXDCCSSN-UHFFFAOYSA-N
rxn:2:76605:156086,CCC(C)Cc1nnc2c(NC3CCCc4ccc(-c5ncc6[nH]ccc6n5)cc43)nccn12,UJDABKCNOKADQD-UHFFFAOYSA-N
rxn:2:72054:156925,Cc1cc(CC(C)C)nnc1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,RDZRWTXIEWFBHP-UHFFFAOYSA-N
rxn:2:129990:169205,Cc1c(CC2CC2)n[nH]c1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,CPOVGFQCSSSLCA-UHFFFAOYSA-N
rxn:2:74989:169539,CCCn1nnnc1-c1ncccc1NC1c2ccccc2-c2ccc(-c3ccc4cn[nH]c4c3)cc21,WIQLQCSZVIKQKT-UHFFFAOYSA-N
rxn:2:160626:150171,O=c1[nH]c2cc(NC3CCc4ccc(-c5cccn6ccnc56)cc43)ccc2n1C1CC1,FRKCJIWYHDAGMW-UHFFFAOYSA-N
rxn:2:156874:173074,CCOc1ccc(-c2nnnn2CC)cc1NC(CC)c1cccc(-c2cn(C)c3ccccc23)c1,CDHIIGLUDBZCND-UHFFFAOYSA-N
rxn:2:73954:150892,COc1ccnc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CCC3)c1C,FMJXEEXIQUKMPP-UHFFFAOYSA-N
rxn:2:74989:148379,CCCn1nnnc1-c1ncccc1NC1c2ccccc2-c2c(C)cccc21,GEAOMHLVMUCMIX-UHFFFAOYSA-N
rxn:2:79526:171788,CCc1nnc2c(NC3CCc4ccc(-c5cc6cc[nH]c6cc5C)cc43)nccn12,BXMWFVAKGYANEI-UHFFFAOYSA-N
rxn:2:73954:165251,COc1cc(C)c(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CO3)c(C)c1,MULLAMLAKYVWNT-UHFFFAOYSA-N
rxn:2:90128:156086,CC(C)(C)Cc1nnc2c(NC3CCCc4ccc(-c5ncc6[nH]ccc6n5)cc43)nccn12,FLUYYSWCHSJIHD-UHFFFAOYSA-N
rxn:2:79526:157495,CCc1nnc2c(NC3CCc4ccc(-c5cccc6c(C)[nH]nc56)cc43)nccn12,VOQZGZGOLCZBQW-UHFFFAOYSA-N
rxn:2:135685:101223,CCc1c(C(C)Nc2cccnc2-c2nnnn2CC)oc2ccccc12,YXSPYBYTORTXDO-UHFFFAOYSA-N
rxn:2:153842:72504,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3c(n2)CCCC3)C(C)C)cc1,WTWVIWFQWLSFIJ-UHFFFAOYSA-N
rxn:2:116649:149417,Cc1c(C(C)(C)C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,ONWHBGCRTYSRKA-UHFFFAOYSA-N
rxn:2:72054:156086,Cc1cc(CC(C)C)nnc1NC1CCCc2ccc(-c3ncc4[nH]ccc4n3)cc21,RVCURVIQIFGASQ-UHFFFAOYSA-N
rxn:2:139863:169205,Cc1c(C(C)C(C)C)n[nH]c1NC1CCc2ccc(-c3ccc4cc[nH]c4c3C)cc21,DBWAKDZMEUMZOM-UHFFFAOYSA-N
rxn:2:114206:165251,COc1cc(C)c(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CO3)c(C)c1,BDYRSJUTZWHSAC-UHFFFAOYSA-N
rxn:2:152133:169205,Cc1c(-c2ccc3c(c2)C(Nc2ncnc4c(C5CC5)c(C5CC5)nn24)CC3)ccc2cc[nH]c12,AFWCFPNALIOGOJ-UHFFFAOYSA-N
rxn:1:43697:27043,Nc1c(Cl)ncnc1N1CC(c2cn(-c3cc(Cl)ccc3I)nn2)CC1=O,QJNINLFGCRRILS-UHFFFAOYSA-N
rxn:1:50302:31313,Cc1cc(N)c(N)cc1C1C(Cn2cc(-c3ccc(=O)[nH]n3)nn2)C1(F)F,LGDBOOMOXOOQQN-UHFFFAOYSA-N
rxn:1:51538:22741,O=C(Cl)Cn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,HUPCNMMMAGOPAI-UHFFFAOYSA-N
rxn:1:43866:17748,O=C1Nc2c(I)cc(-c3cn(CCC#Cc4ccc(O)nn4)nn3)cc2C12CC2,BEFAOCKBGAGLSG-UHFFFAOYSA-N
rxn:1:51538:22701,CCc1nn(-c2cncc(-c3cn(CC(=O)Cl)nn3)c2)c(I)c1I,JUKUDJRVTZQDQD-UHFFFAOYSA-N
rxn:1:49417:8693,C[Si](C)(CCCI)c1cn(C[C@H]2CCCN2)nn1,KYLQYVCILARLFD-LLVKDONJSA-N
rxn:1:52703:31358,O=Cc1cc(Cl)cc(C2CC2CCn2cc(-c3cnc(Cl)c(Br)c3)nn2)c1O,MALMOUUYHFPVHT-UHFFFAOYSA-N
rxn:1:50040:8693,C[Si](C)(CCCI)c1cn(CC2C(c3nc(Cl)ccc3O)C2(F)F)nn1,JPZIFIMZKKZEGA-UHFFFAOYSA-N
rxn:1:62688:24168,CC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(N)=O,BMULZRIVFAAMBS-UHFFFAOYSA-N
rxn:1:49432:20555,Nc1c(-c2cn(C3(CI)CCNC3)nn2)cnc(Cl)c1I,ZKPUXGUAGIQBTD-UHFFFAOYSA-N
rxn:1:62688:34947,CN1CCC[C@@H]1C(=O)Nc1ccncc1-c1cn(-c2cc(I)cc(I)c2I)nn1,RJVGXRKRKYQIBD-MRXNPFEDSA-N
rxn:1:58902:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2cc(Br)ccc2Br)nn1,KAALHFPHMPHHJO-UHFFFAOYSA-N
rxn:1:47492:31526,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(I)cc(I)c3)nn2)cc1Cl,GORCYWWZEUDECI-UHFFFAOYSA-N
rxn:1:43697:17576,CCc1cc(-c2cn(-c3cc(Cl)ccc3I)nn2)nn1C(C)C(C)(C)C,CAXKNKHGMQMKNH-UHFFFAOYSA-N
rxn:1:49765:28587,Clc1ccc(-n2cc(C3(c4ccccc4Br)CCCC3)nn2)cc1Cl,AELZVVUXOKMFAJ-UHFFFAOYSA-N
rxn:1:60111:705,NC(CCC(=O)O)c1cn(I)nn1,CDQPHTWVLUYYRM-UHFFFAOYSA-N
rxn:1:49433:1028,O=c1c(Br)cc(Br)cn1Cc1cn(C2(CI)CNC2)nn1,QLXUKRVZVOWLJD-UHFFFAOYSA-N
rxn:1:60111:29487,O=C(O)c1cnc(-c2cn(I)nn2)c(F)c1,UKRPQQHJYWIFDK-UHFFFAOYSA-N
rxn:1:43373:24238,CCCC(c1cnn[nH]1)n1cc(-c2cc(Br)ccc2I)nn1,VGQSGMIEAUFRSF-UHFFFAOYSA-N
rxn:1:41994:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4ccc(O)nn4)nn3)cc21,WIRTWYUEMQVQPB-UHFFFAOYSA-N
rxn:1:65609:5943,CC(Oc1cncc(C(=O)O)n1)c1cn(-c2c(Br)cc(Br)cc2Br)nn1,UVIASKVSMNXIGN-UHFFFAOYSA-N
rxn:1:61592:16328,CCCc1c(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)cnn1-c1ccc(F)cc1Br,BRXXUPOFUBENHX-ZWKOTPCHSA-N
rxn:1:61855:22854,CCCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4OC)nn3)c2)c(Cl)c1I,ZSIKJTVEUYURMN-HOTGVXAUSA-N
rxn:1:45202:2762,CCN1C(=O)C(Cl)=C(n2cc(-c3cc(Cl)ncc3Br)nn2)C1O,OSTFFZOSWKCQKI-UHFFFAOYSA-N
rxn:1:55409:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2c(N)cccc2Cl)nn1,GJNCLLJXTZEXLO-UHFFFAOYSA-N
rxn:1:62688:12020,O=CCCCc1cn(-c2cc(I)cc(I)c2I)nn1,UNTNKMPYQHUOPC-UHFFFAOYSA-N
rxn:1:43668:3402,Oc1ccc(Br)cc1C#CCn1cc(C2(O)CCC23CCCC3)nn1,FJELJCQTJNZWBE-UHFFFAOYSA-N
rxn:1:45422:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC=Cc4ccc(O)nn4)nn3)cc21,VNFCQDKFMPQNSJ-UHFFFAOYSA-N
rxn:1:62688:23281,C[C@@H](N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,CDQKOXXDEUGFIS-ZCFIWIBFSA-N
rxn:1:59878:39535,Brc1cccc(Br)c1Cn1cc(C2(C3CC3)CC2)nn1,OZZKDJHSFYXMLP-UHFFFAOYSA-N
rxn:1:62688:3270,CC(C)(C)C(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,HUGLHUFJMWRUJX-UHFFFAOYSA-N
rxn:1:61370:24238,O=CCn1cc(-c2cc(Br)ccc2I)nn1,OTBSQVDVLBTJPU-UHFFFAOYSA-N
rxn:1:57552:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4ncc(Cl)nc4N)nn3)cc21,VAFLQKDDUKLANH-UHFFFAOYSA-N
rxn:1:60111:31518,Cc1ncc(O)cc1-c1cn(I)nn1,QWXJPIMBGVPJFS-UHFFFAOYSA-N
rxn:1:55866:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2ccc(N)c(Cl)c2Cl)nn1,OIMQVEPCDIXNBP-UHFFFAOYSA-N
rxn:1:52345:38145,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cc(I)ccc3Cl)nn2)cc1Cl,CPZIOQXSGGQKCA-UHFFFAOYSA-N
rxn:4:210291:227778,O=[N+]([O-])c1cnc2cc(F)c(-c3cc(F)cc(F)c3[N+](=O)[O-])cc2c1Cl,RQOZNVLQSNQTKJ-UHFFFAOYSA-N
rxn:4:211763:223919,CN(C(=O)c1ccc(-c2ccc3c(Cl)nncc3c2)cc1Cl)C1CCCCC1,STDRNRKSCHJYTD-UHFFFAOYSA-N
rxn:4:195610:222400,Cc1c(Cl)ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1[N+](=O)[O-],HPYNVMZLVOEQDY-UHFFFAOYSA-N
rxn:4:181194:226043,COc1c(F)cc(Cl)c(-c2cc(C3CO3)ccc2Cl)c1[N+](=O)[O-],VJHQCESMTWGBEJ-UHFFFAOYSA-N
rxn:4:216432:227571,CCOc1cc(F)c(-c2nc(C)c([N+](=O)[O-])[nH]2)cc1Cl,UMRACGVVUIKUGL-UHFFFAOYSA-N
rxn:4:192443:228645,Cc1cc(-c2cc(F)c(Cn3ccoc3=O)c(F)c2)c(C)cc1Cl,MDFDLUCYPNMYSB-UHFFFAOYSA-N
rxn:4:181139:227505,COc1ccc(-c2ccc(/C=C/[N+](=O)[O-])cc2)c(Cl)c1F,AUOXKAAKGFWHIO-CMDGGOBGSA-N
rxn:4:218450:226336,Cc1nc2c(Cl)[nH]cnc-2c1-c1cc(C#N)c(C2CC2)cc1Cl,XHBZQKZWESEQKQ-UHFFFAOYSA-N
rxn:4:218450:226702,Cc1nc2c(Cl)[nH]cnc-2c1-c1cnc(-c2ccco2)c(Cl)c1,XBEXSNSEMRFPPW-UHFFFAOYSA-N
rxn:4:181140:222401,COc1ccc(-c2cccc(C(=O)Nc3nnn[nH]3)c2)c(F)c1Cl,KWVMHZNIRFOMSZ-UHFFFAOYSA-N
rxn:4:183088:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(c2)C(=O)CCC3(F)F)c1F,YIJFPANIUBEVIY-UHFFFAOYSA-N
rxn:4:201261:229181,COC(=O)c1c(-c2ccc(Cl)nc2F)ccc(C#N)c1[N+](=O)[O-],AVEPRAZTWUEICH-UHFFFAOYSA-N
rxn:4:211761:223920,CN(C(=O)c1ccc(-c2ccc3nncc(Cl)c3c2)c(Cl)c1)C1CCCCC1,FKYWGHZJVBENEC-UHFFFAOYSA-N
rxn:4:196041:224734,O=C1CC(c2cc(F)ccc2-c2ccc(C(F)(F)F)cc2OCC2CC2)=NO1,GJWUKDCOIRTUGD-UHFFFAOYSA-N
rxn:4:182708:228380,N#Cc1ccc(-c2ccc3c(c2Cl)C(=O)OC3)c(F)c1Cl,VDDIABBSABKLRX-UHFFFAOYSA-N
rxn:4:191629:229151,N#Cc1cnc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2Cl)cn1,YTBIIIIRSMDGTA-UHFFFAOYSA-N
rxn:4:191719:228410,COc1ccc(-c2ccc(C=C[N+](=O)[O-])cc2)c(Cl)c1F,AUOXKAAKGFWHIO-UHFFFAOYSA-N
rxn:4:218450:227524,COc1cc(-c2c(C)nc3c(Cl)[nH]cnc2-3)c(F)cc1C#N,SMOMDDPYDDFPGI-UHFFFAOYSA-N
rxn:4:204345:228014,CCOC(=O)c1cnc2cc(-c3cccc(C4CC4)c3Cl)cnc2c1Cl,PFMGRIIBFYOOFJ-UHFFFAOYSA-N
rxn:4:217551:228845,Cc1cc(-c2cc(C)c(Cl)cc2F)c2ncc([N+](=O)[O-])n2c1,XIYXPHSNWAEFSV-UHFFFAOYSA-N
rxn:4:219798:228418,COc1c(F)cc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)cc1Cl,KJJWTCDRCWXBMB-UHFFFAOYSA-N
rxn:4:220878:227577,CCOc1cc(-c2c(C)c([N+](=O)[O-])cn3ncnc23)cc(Cl)c1F,AJVJNPHCCPCRBL-UHFFFAOYSA-N
rxn:4:192443:228643,Cc1ccc(-c2cc(F)c(Cn3ccoc3=O)c(F)c2)c(C)c1Cl,CKVSYGVRXFTSAL-UHFFFAOYSA-N
rxn:4:182756:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3c(c2)C(=O)CC3=O)ccc1Cl,HNPBLJNCXYRSHT-UHFFFAOYSA-N
rxn:4:217227:226043,COc1c(F)cc(Cl)c(-c2n[nH]c3c(C#N)cccc23)c1[N+](=O)[O-],VAKPSOYWRXIMMU-UHFFFAOYSA-N
rxn:4:213484:228004,CCOC(=O)c1[nH]nc(-c2ccc(C3CC3)c(Cl)c2)c1C#N,GHPWMVIQQXLDFH-UHFFFAOYSA-N
rxn:4:178862:224308,CC(=O)Oc1c(F)cc(-c2cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c2)cc1Cl,YPHUEDZJMHVZAK-UHFFFAOYSA-N
rxn:4:220438:228421,COc1cc(Cl)cc(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c1F,RTDWIVNJFRPVMQ-UHFFFAOYSA-N
rxn:4:218439:226438,Cc1[nH]c2c(Cl)ncnc2c1-c1cnc(C2CCCC2)cc1F,ILQACNLXPDIEHK-UHFFFAOYSA-N
rxn:4:218450:227578,COc1cc(OC)c(-c2c(C)nc3c(Cl)[nH]cnc2-3)cc1Cl,XJBSNFKXEXUQBB-UHFFFAOYSA-N
rxn:4:204345:227993,CCOC(=O)c1cnc2cc(-c3c(C)ccc(OC)c3C)cnc2c1Cl,XLNHEVGNTUQNEG-UHFFFAOYSA-N
rxn:4:202930:228607,CCOC(=O)c1cnc(-c2ccc(Cl)c(CC)c2)nc1,LAGFMNCYJNOHJK-UHFFFAOYSA-N
rxn:4:189208:228956,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cc(F)c(Cl)cc2F)cc1Cl,REVVMLFGHUTZHW-UHFFFAOYSA-N
rxn:4:211510:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc3nc[nH]c3cc2Cl)c1Cl,LWVQHLXHURIBHU-UHFFFAOYSA-N
rxn:4:188494:228842,COC(=O)c1c(F)cc(-c2ccc(Cl)c(F)c2C)c([N+](=O)[O-])c1F,XRYBJBFQUVDNLC-UHFFFAOYSA-N
rxn:4:176563:227742,CCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1Cl,YJWLHNZWZWFTKV-UHFFFAOYSA-N
rxn:4:217354:226043,COc1c(F)cc(Cl)c(-c2ccc3ncnc(C#N)c3c2)c1[N+](=O)[O-],MBNMAYZYDAUYAS-UHFFFAOYSA-N
rxn:4:201252:228967,COC(=O)c1c(C#N)ccc(-c2cn(C)nc2C(F)F)c1[N+](=O)[O-],MSHGYOBKMMKNHW-UHFFFAOYSA-N
rxn:4:212140:224304,Cc1c(F)cc(-c2c(F)ccc(O[Si](C)(C)C(C)(C)C)c2Cl)c2cn[nH]c12,YJRSCDVVLYHZIE-UHFFFAOYSA-N
rxn:4:199129:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)c3c(c2)C=NCCO3)c1[N+](=O)[O-],FBAUGBRVYIMJAE-UHFFFAOYSA-N
rxn:4:182862:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc3c(cc2F)CCC3=O)ccc1Cl,MLZPOWXKUQWLGZ-UHFFFAOYSA-N
rxn:5:180882:223456:226331,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(C2(C#N)CC2)cc1F,LATSLZAEWHARCY-UHFFFAOYSA-N
rxn:5:181284:226154:223456,CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(C(C)(C)C)cc2OC)c1,VUPVGYRFMPBJNA-UHFFFAOYSA-N
rxn:5:182891:223324:227078,COc1ccc(C2CC2)c(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)c1,AQMLNUHSZQTABZ-UHFFFAOYSA-N
rxn:5:181737:228579:223456,Cc1ccc(C#N)c(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2)c1,IHOCYFANKBYDBZ-UHFFFAOYSA-N
rxn:5:195924:223456:227524,COc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)c(F)cc1C#N,JEISNCJOESTPKH-UHFFFAOYSA-N
rxn:5:180876:223248:223149,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc2[nH]ncc2cc1OCC,UDKLEXRODYITRN-UHFFFAOYSA-N
rxn:5:180876:223461:226710,C#Cc1ccc(-c2cn[nH]c2C)cc1-c1ccc(F)c([Si](C)(C)C)c1F,VLECBHUMZJOFIZ-UHFFFAOYSA-N
rxn:5:182824:228416:223456,COc1cc(F)cc(F)c1-c1ccc2c(-c3ccc(=O)[nH]n3)cccc2c1,FVZPBYRXXAACHP-UHFFFAOYSA-N
rxn:5:179547:223248:227294,CCOc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2OC(C)C)c1C,KJEHRZFCZCRIRE-UHFFFAOYSA-N
rxn:5:195525:227107:228719,CCc1cc(-c2cc(C#N)ncc2C)ncc1-c1cc(C)cc(C2CC2)c1F,HJZLAQKQBUDSGP-UHFFFAOYSA-N
rxn:5:181408:228131:223456,N#CCc1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2C2CC2)c1,GBXCOJDZABGSDJ-UHFFFAOYSA-N
rxn:5:196679:227107:223456,Cc1cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCCC2)c(F)c(C2CC2)c1,BVYMBUPAJWCBNO-UHFFFAOYSA-N
rxn:5:183189:226441:223456,CC1(C)OCc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(N4CCCC4)cc3F)c2O1,MFAUKYMYHMEYMT-UHFFFAOYSA-N
rxn:5:183189:225817:223456,CC1(C)OCc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(C(F)(F)F)c(C4CC4)c3)c2O1,DAQOQGYFWZAMJS-UHFFFAOYSA-N
rxn:5:198685:223396:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2c(c1)NCC2,MMZJSLCWONJOAX-UHFFFAOYSA-N
rxn:5:198670:228277:223369,COc1ccc(F)c(C)c1-c1cncc2c(-c3cc(F)c4cn[nH]c4c3)cccc12,KSDGSKCATPHVDR-UHFFFAOYSA-N
rxn:5:198237:228110:227107,CCc1cnc(C#N)cc1-c1cc(C)c(-c2cc(C)cc(C3CC3)c2F)cn1,IBPGEHFPDQITSV-UHFFFAOYSA-N
rxn:5:198685:223298:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc2cccc(C)c2[nH]1,ZSMCPKIRAIMTNO-UHFFFAOYSA-N
rxn:5:199076:228073:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3c(F)ccc4ccoc34)c2c1,UWFVIGHCEDJFAN-UHFFFAOYSA-N
rxn:5:197761:223456:229057,CC(C)c1ccc(-c2ccc(=O)[nH]n2)c2cnc(-c3cnn(C4CC4)c3)cc12,DYBJMVKUAGVOSA-UHFFFAOYSA-N
rxn:5:197566:223456:227447,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1c(F)ccc(C2CC2)c1F,ALUQDDUZAAWOIU-UHFFFAOYSA-N
rxn:5:194948:223248:228259,COc1cc(C)cc(-c2cc(C#N)ccc2-c2cnc3[nH]c(=O)ccc3c2)c1F,YSQWIBRBMWXHLK-UHFFFAOYSA-N
rxn:5:194936:223456:228403,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(OC)c1F,BQBAPZPECFSZKC-UHFFFAOYSA-N
rxn:5:198435:226359:223456,Cn1nccc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)cc1,AJKIGCSJKKUUJI-UHFFFAOYSA-N
rxn:5:194934:228133:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(F)c(CC#N)c1,LXUDQXNFPYWPMG-UHFFFAOYSA-N
rxn:5:194947:223248:228711,Cc1cnc(C#N)c(-c2c(C#N)cccc2-c2cnc3[nH]c(=O)ccc3c2)c1,JCMLDNVADDPKER-UHFFFAOYSA-N
rxn:5:180876:223324:228626,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cccc(CC)c1F,DSCSCFUOKNNNDT-UHFFFAOYSA-N
rxn:5:198433:227988:223456,O=c1ccc(-c2ccc(-c3cccc(C4CC4)c3F)c3ocnc23)n[nH]1,DXVMLDUUTDHCGH-UHFFFAOYSA-N
rxn:5:183061:226431:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCCC3)c(F)c2)C1=O,IFOGBXZLSDYPGX-UHFFFAOYSA-N
rxn:5:179542:226349:223456,CC(C)Oc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(OC(C)(C)C)c1,FSVIHJGIYCUWPP-UHFFFAOYSA-N
rxn:5:198636:223237:223456,O=c1ccc(-c2cc3cccc(-c4[nH]ncc4-c4ccccc4)c3cn2)n[nH]1,PVTQXBAAIBLIHQ-UHFFFAOYSA-N
rxn:5:183189:227985:223456,CC(C)c1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OC(C)(C)OC3)ccc1F,WJJRODQGLJVQSY-UHFFFAOYSA-N
rxn:5:199076:227978:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C(C)C)ccc3F)c2c1,FLJUKKLOAZYWSA-UHFFFAOYSA-N
rxn:5:199092:223149:227329,CCOc1cc2cn[nH]c2cc1-c1cc(C)cc2c(-c3cc(C(C)=O)ccc3OC)ccnc12,KWTOXPGQHIAMAJ-UHFFFAOYSA-N
rxn:5:198749:223456:226439,O=c1ccc(-c2cnc3ccc(-c4ccc(-n5cccc5)cc4F)cc3c2)n[nH]1,YMFWZLCFNIUUSQ-UHFFFAOYSA-N
rxn:5:180142:228207:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cc(C3CC3)cnc2F)c1,BLUYHVLDQIVDJI-UHFFFAOYSA-N
rxn:5:181958:228233:223456,CC(=O)c1cc(C)c(-c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)c2)cn1,ZWRRFRWPHBDLGV-UHFFFAOYSA-N
rxn:5:180880:223456:227534,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2c(F)cc(OCC)cc2F)c1,LAHQMYXFAXLOSN-UHFFFAOYSA-N
rxn:5:182891:223369:227978,CC(C)c1ccc(F)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c1,VLUWVMFBHQBZBQ-UHFFFAOYSA-N
rxn:5:179175:223456:226134,CO/C=C/c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,KBUQJJSSVDQNCI-MDZDMXLPSA-N
rxn:5:194934:227779:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1cc([N+](=O)[O-])cc(F)c1F,OBFIURUHMWYMRD-UHFFFAOYSA-N
rxn:5:196333:223456:228702,CC(C)c1ncncc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,GQDDXWJIDKXECF-UHFFFAOYSA-N
rxn:5:182891:227979:223324,COc1cc(C)cc(C)c1-c1cccc2c1CCC2c1cc(C)c2cn[nH]c2c1,LSMVLYSUXHMTHF-UHFFFAOYSA-N
rxn:5:197565:223456:226670,CCc1cc2cc(-c3ccc(=O)[nH]n3)ccc2nc1-c1cc(F)cc(-n2cccn2)c1,IZLFZRQXKUBUDW-UHFFFAOYSA-N
rxn:5:182898:223456:225468,Cc1ccccc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)cn1,QVKCTDJKAIPNLH-UHFFFAOYSA-N
rxn:5:198685:227113:223456,Cc1cc(F)c(C2CC2)cc1-c1cc2nc(-c3ccc(=O)[nH]n3)oc2cc1C,AJXBFSOIURBHGC-UHFFFAOYSA-N
rxn:5:182816:223149:223248,CCOc1cc2cn[nH]c2cc1-c1cccc2c(-c3cnc4[nH]c(=O)ccc4c3)cccc12,KNKBWMLJJGRHSV-UHFFFAOYSA-N
rxn:5:176996:223456:227985,CC(C)c1cc(-c2cc(OCC3CC3)cc(-c3ccc(=O)[nH]n3)c2)ccc1F,JLTMUNYMIQWNJE-UHFFFAOYSA-N
rxn:5:194934:226917:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(C(C)(C)C)c1,QBJWXZVFOYYEML-UHFFFAOYSA-N
rxn:5:177273:223456:227106,Cc1cc(F)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCC(C)C)cc1C1CC1,DWWRNWKJOFRBOP-UHFFFAOYSA-N
rxn:5:198670:223402:223324,Cc1cc(-c2cccc3c(-c4ccc5[nH]ncc5c4)cncc23)cc2[nH]ncc12,XYJITSAQRBTCLY-UHFFFAOYSA-N
rxn:5:196788:228784:223456,COc1cc(-c2cnc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)ccc1F,OMQLLRSJTSZLED-UHFFFAOYSA-N
rxn:5:191770:223456:226925,COc1ccc(-c2ccc(=O)[nH]n2)c([N+](=O)[O-])c1-c1cc(C2CC2)cc(C)c1C,XIALWZRVZVQQCL-UHFFFAOYSA-N
rxn:5:178847:226826:223248,COC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)c1,TURHRFMWXLEOJZ-UHFFFAOYSA-N
rxn:5:188721:227817:223456,CC(C)Cc1ccccc1-c1cnc(-c2ccc(=O)[nH]n2)c(OCC2CC2)c1,WFTJSKLTPNEALM-UHFFFAOYSA-N
rxn:5:192169:223456:227079,CC(C)Cc1ccc(F)c(-c2cnc(-c3ccc(=O)[nH]n3)c(OC(C)C)c2)c1,QDIZZCKLMGXVAK-UHFFFAOYSA-N
rxn:5:188956:227821:223456,CCc1c(C)cc(C)cc1-c1cnc(-c2ccc(=O)[nH]n2)c(OCC(C)C)c1,NMKWBJCXXRSNAS-UHFFFAOYSA-N
rxn:5:180677:223456:226434,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(F)cc(-n2cccc2)c1,VRORMUCXJIHOSK-UHFFFAOYSA-N
rxn:5:179709:226133:223456,Cc1c(C#N)cc(C2CC2)cc1-c1cc(-c2ccc(=O)[nH]n2)ccc1OC1CCC1,JXSYLHQDEKWJHD-UHFFFAOYSA-N
rxn:5:194945:225815:223456,N#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(C2CC2)cc1C(F)(F)F,PWEKNPPKQVBODR-UHFFFAOYSA-N
rxn:5:195299:226349:223456,COc1cc(-c2cc(F)cc(OC(C)(C)C)c2)cnc1-c1ccc(=O)[nH]n1,AWORXIYVYSABTL-UHFFFAOYSA-N
rxn:5:199055:223456:227827,Cc1ccc(C2CC2)cc1-c1cc(C)c2ccc(-c3ccc(=O)[nH]n3)cc2n1,DDSVEVHFRMWYCM-UHFFFAOYSA-N
rxn:5:198451:227036:223456,N#Cc1ccc(C2CC2)cc1-c1ccc(-c2ccc(=O)[nH]n2)c2oncc12,HBFSAMJZRDUXQO-UHFFFAOYSA-N
rxn:5:198750:226907:223456,O=c1ccc(-c2cccc3cc(-c4cccc5c4CCC54CC4)cnc23)n[nH]1,ORNZYEOOCJQNPL-UHFFFAOYSA-N
rxn:5:180880:223456:227568,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2c(F)cc(OC)cc2OC)c1,VGUXOCLUPRIVPP-UHFFFAOYSA-N
rxn:5:199076:223373:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3c(F)ccc4[nH]ncc34)c2c1,BAOQESRZFQRFHM-UHFFFAOYSA-N
rxn:5:178712:223456:228218,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)ncc1F,OJHYIYUYTIWKLH-UHFFFAOYSA-N
rxn:4:217356:224303,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1F,JXMDUEAZOFTMSF-UHFFFAOYSA-N
rxn:4:190068:223366,Cc1cc(C(=O)N(C)c2cccc(F)c2)ccc1-c1cc(Cl)c2cn[nH]c2c1,VXCNSASLHXIJJY-UHFFFAOYSA-N
rxn:4:198666:222770,O=C(NC1CCCC1)c1ccc(-c2cc3cccc(Cl)c3cn2)cc1Cl,FACCBPYGPNPDPU-UHFFFAOYSA-N
rxn:4:199275:226340,Cc1cc(Cl)nc2c(C)c(-c3cc(C#N)cc(C4CC4)c3Cl)ccc12,MUBASSHQTDBYJQ-UHFFFAOYSA-N
rxn:4:188744:227031,COc1cc(-c2ccc(C3CC3)cc2C#N)ccc1C=C[N+](=O)[O-],FQKPENZDCQWRRO-UHFFFAOYSA-N
rxn:4:215473:226926,Cc1cc(C(C)(C)C)ccc1-c1cnc(C2(C(F)(F)F)N=N2)cc1C,GWFXCHYCWLXNBB-UHFFFAOYSA-N
rxn:4:201250:228875,COC(=O)c1cc(C#N)cc(-c2ccnc(Cl)c2C#N)c1[N+](=O)[O-],ALNQXDWDPJBXJH-UHFFFAOYSA-N
rxn:4:195006:228486,N#Cc1cc(Cl)c(-c2cc(F)cc([N+](=O)[O-])c2)c(F)c1F,LJMOSOXWZCNDAN-UHFFFAOYSA-N
rxn:4:218439:224307,Cc1[nH]c2c(Cl)ncnc2c1-c1c(F)cc(O[Si](C)(C)C(C)(C)C)cc1F,CSGGNJLHVOHRQX-UHFFFAOYSA-N
rxn:4:196882:227347,CC(C)Oc1ccc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c(Cl)c1,LZYDGKNBCDRAIU-UHFFFAOYSA-N
rxn:4:210033:226043,COc1c(F)cc(Cl)c(-c2cnc3c(C#N)cccc3c2Cl)c1[N+](=O)[O-],IOTUYJSIWNGDFP-UHFFFAOYSA-N
rxn:4:191913:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(OC3CC3)c(F)n2)c1F,XCLAUALMORLPLB-UHFFFAOYSA-N
rxn:4:182937:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3c(c2)OC(=O)CC3)ccc1Cl,DYEQGTDRRUUYKA-UHFFFAOYSA-N
rxn:4:188655:223386,Cc1cc(-c2cc(/C=N/O)ccc2Cl)c(OC(F)F)c([N+](=O)[O-])c1,RRIDYFPPGOLYMA-FBCYGCLPSA-N
rxn:4:219798:227723,FC(F)Oc1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)cc1Cl,MKMBKJJXFGYIMC-UHFFFAOYSA-N
rxn:4:202829:226340,CCOC(=O)c1nc(-c2cc(C#N)cc(C3CC3)c2Cl)no1,DZGCBKUVYJTEBM-UHFFFAOYSA-N
rxn:4:220564:223434,O=[N+]([O-])c1nc(-c2cnc3cn[nH]c3c2)n[nH]1,LBDRJRVCHXXYPW-UHFFFAOYSA-N
rxn:4:201252:229106,COC(=O)c1c(C#N)ccc(-c2cc(C)cnc2F)c1[N+](=O)[O-],KRPRNSNGLINSRF-UHFFFAOYSA-N
rxn:4:202930:227986,CCOC(=O)c1cnc(-c2ccc(Cl)c(C3CC3)c2)nc1,BRWAYFCODUBFPN-UHFFFAOYSA-N
rxn:4:208301:227112,Cc1cc(C#N)ncc1-c1cc(Cl)c(C2CC2)cc1C,YTQISFALNDSJSP-UHFFFAOYSA-N
rxn:4:194139:226043,COc1c(F)cc(Cl)c(-c2cc3c(OC(C)=O)c[nH]c3cc2Cl)c1[N+](=O)[O-],VUYZEZBNOOKZJF-UHFFFAOYSA-N
rxn:4:210105:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(C(F)(F)F)c2[nH]nc(Cl)c12,QLAWGXZIFYCFEI-UHFFFAOYSA-N
rxn:4:216372:225071,O=[N+]([O-])c1c[nH]c(-c2ccc(-c3ccc(Cl)cc3)c(F)c2)n1,FKKIIEFHSWXCLY-UHFFFAOYSA-N
rxn:4:176481:226853,COc1ccc(Cl)c(-c2ccccc2CC(=O)C(F)(F)F)c1[N+](=O)[O-],BCOYJQLLXHPOOX-UHFFFAOYSA-N
rxn:4:181867:223323,Cc1cc2cn[nH]c2cc1-c1ccc([Si](C)(C)C)c(F)c1F,DAXSPFODBVIJGC-UHFFFAOYSA-N
rxn:4:178757:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c(C(=O)C(F)(F)F)c2)c1F,JIAAEGYCKNVHJF-UHFFFAOYSA-N
rxn:4:188744:229141,COc1cc(-c2ccc(F)cc2Cl)ccc1C=C[N+](=O)[O-],LTKMWGVVSRPQDW-UHFFFAOYSA-N
rxn:4:176563:227753,CCC(=O)Oc1ccc(-c2cccc(C(F)(F)F)c2Cl)cc1Cl,FIYXFPYJKBPWND-UHFFFAOYSA-N
rxn:4:189208:228203,CC(C)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(Cl)n1,ZYLDIOVXVVERSM-UHFFFAOYSA-N
rxn:4:181867:223159,CCNC(=O)c1ccc(-c2ccc([Si](C)(C)C)c(F)c2F)cc1Cl,NKKFHQIMQNVVBC-UHFFFAOYSA-N
rxn:4:220564:224232,O=[N+]([O-])c1nc(-c2cc(Cl)c(OCc3ccccc3)cc2F)n[nH]1,IMUGVCZNBIXDJK-UHFFFAOYSA-N
rxn:4:221056:226907,Cc1cc(-c2cccc3c2CCC32CC2)cn2nnnc12,QGBANVXAEAFBAB-UHFFFAOYSA-N
rxn:4:217356:228614,CCc1ccc(Cl)cc1-c1cc(Cl)cn2c([N+](=O)[O-])cnc12,CXFHRLSCNOGZFZ-UHFFFAOYSA-N
rxn:4:208874:228442,COc1cc(Cl)c(F)cc1-c1c(C)nc(Cl)c([N+](=O)[O-])c1C,MZDPQVUMIQQPII-UHFFFAOYSA-N
rxn:4:211766:223919,CN(C(=O)c1ccc(-c2ccc3cnnc(Cl)c3c2)cc1Cl)C1CCCCC1,XVJRLTAEFGQUKN-UHFFFAOYSA-N
rxn:4:218077:224188,CC(C)N(C(=O)c1ccc(-c2ccc3c(Cl)n[nH]c3n2)c(Cl)c1)C(C)C,SPSDLAOZWGKVHJ-UHFFFAOYSA-N
rxn:4:210458:225882,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1cnc(Cl)c(C2CCOCC2)c1,RSGWNVNCZXLUBN-UHFFFAOYSA-N
rxn:2:164149:132189,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3ccn(C)n3)cc2)cc1C,MLYRPICQTMGXDC-UHFFFAOYSA-N
rxn:2:114206:151506,CC(C)c1nnc2c(NC3CCCc4ccc(-c5[nH]nc6cccnc56)cc43)nccn12,OIYCBBYQJREFIL-UHFFFAOYSA-N
rxn:2:133676:156925,Cc1c(NC2CCCc3ccc(-c4c[nH]c5cccnc45)cc32)nnn1C1CC1,ZOLQINBLAMOWKI-UHFFFAOYSA-N
rxn:2:136355:128008,CCc1cc2c(cc1CC)C(Nc1cccc(-c3ccc(=O)[nH]n3)c1)CC2,LXDQCNPPVNMKTA-UHFFFAOYSA-N
rxn:2:125298:101612,Cc1cccc(C(C)Nc2cccn3c(C4CCC4)nnc23)c1OC(C)C,WTGNCGCBZSCZRN-UHFFFAOYSA-N
rxn:2:131134:142427,Cc1cc(C(C)Nc2ncnn3ncc(C)c23)ccc1-c1ccc2o[nH]c(=O)c2c1,OKZVXFSQZRJHFU-UHFFFAOYSA-N
rxn:2:73954:166128,Cc1nn2cccnc2c1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CC2,XLIBOOAJOVLZFW-UHFFFAOYSA-N
rxn:2:79526:166128,CCc1nnc2c(NC3CCc4ccc(-c5c(C)nn6cccnc56)cc43)nccn12,ARTBMTRMHGNRJY-UHFFFAOYSA-N
rxn:2:101925:143485,CCCc1nnc2c(NC3COc4ccc(-c5cc(C)cc6cccnc56)cc43)nccn12,CFRPXDYVPSPBDR-UHFFFAOYSA-N
rxn:2:114206:167433,COc1cc(C)c(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CC3)c(OC)c1,CHTQFIQBWFVEKZ-UHFFFAOYSA-N
rxn:2:83611:152233,COc1cccc(-c2ccc3c(c2)CCC(NCc2n[nH]c(=O)n2C2CC2)C3)c1C,AUAWFUBPKNUARJ-UHFFFAOYSA-N
rxn:2:73954:150171,c1cc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CC3)c2nccn2c1,WCZLHQKQXQRTKL-UHFFFAOYSA-N
rxn:2:160626:170809,COc1ccc2cc(-c3cc(C(C)Nc4ccc5c(c4)[nH]c(=O)n5C4CC4)ccn3)ccc2c1,BZSOHMVGUDUKBK-UHFFFAOYSA-N
rxn:2:125298:89884,CC(C)c1cccc2c1OCCCC2Nc1cccn2c(C3CCC3)nnc12,HJSBKPIHZLRJFA-UHFFFAOYSA-N
rxn:2:111229:169969,COc1cc(-c2ccc3c(c2)C(Nc2[nH]nc4c2CCCC4(C)C)CCC3)cc2[nH]ccc12,OWRKXPUWFZAAFQ-UHFFFAOYSA-N
rxn:2:101925:158305,CCCc1nnc2c(NC3CCOc4ccc(-c5c(C)cccc5C)cc43)nccn12,KHFSVEPGYHIRQW-UHFFFAOYSA-N
rxn:2:138879:170490,Cc1nc2c(NC(C)c3ccccc3-c3ccc4[nH]nc(C(C)C)c4c3)n[nH]c(=O)n2n1,VUKFXEBZHBGOBV-UHFFFAOYSA-N
rxn:2:147486:141963,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc(C(C)(C)C)ccn1,LFUSYIGXRMXIPL-UHFFFAOYSA-N
rxn:2:108599:169750,CCC(CC)c1nnc2c(NC3CCCc4ccc(-c5ccc6[nH]cnc6c5C)cc43)nccn12,OETKBPOXBGGPBG-UHFFFAOYSA-N
rxn:2:95534:169750,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C)CCC3)ccc2[nH]cnc12,IYRKPDXLFHZYSW-UHFFFAOYSA-N
rxn:2:138879:169299,Cc1nc2c(NC(C)c3ccccc3-c3cccc4c3CCC4)n[nH]c(=O)n2n1,SRTATTGQHWYXOL-UHFFFAOYSA-N
rxn:2:87543:77928,CCCn1nnnc1-c1cccnc1NC(C)c1cc2c(cc1OCOC)OCC2,YWTWIXSZTLKMEJ-UHFFFAOYSA-N
rxn:2:106073:164469,Cc1ccc2c(NC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)c(C)c3)ncnc2c1,GWXYTYLWVVJESK-UHFFFAOYSA-N
rxn:2:73954:148709,COc1c(C)cccc1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CCO2,QRUSNQFAQUZKCS-UHFFFAOYSA-N
rxn:2:106592:156284,CCc1c(C2CC2C)n[nH]c1NC1CCCc2ccc(-c3ccnn3C)cc21,DXHNKEPDXNQEJT-UHFFFAOYSA-N
rxn:2:153842:101977,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3c(c2)CCC3)C(C)(C)C)cc1,VZTBCJLTLYZMPB-UHFFFAOYSA-N
rxn:2:125298:99639,Cc1cc(C)c(C(Nc2cccn3c(C4CCC4)nnc23)C(C)C)cc1C,QEXMOJPYQOUSEB-UHFFFAOYSA-N
rxn:2:73954:152556,Cc1c(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CO3)ccc2[nH]ncc12,QAIQUJPPIOCLAK-UHFFFAOYSA-N
rxn:2:114206:150892,COc1ccnc(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CCC3)c1C,PGNBPKHXTOOWCA-UHFFFAOYSA-N
rxn:2:68063:153532,CCn1c(NC(C)c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)n[nH]c1=O,IVTXCRUOHRDZFK-UHFFFAOYSA-N
rxn:2:101925:150892,CCCc1nnc2c(NC3CCCc4ccc(-c5nccc(OC)c5C)cc43)nccn12,HVJOHUXYTVWCFJ-UHFFFAOYSA-N
rxn:2:114206:151086,Cc1c[nH]c2nccc(-c3ccc4c(c3)C(Nc3nccn5c(C(C)C)nnc35)CC4)c12,STOXUMPPDMVQGN-UHFFFAOYSA-N
rxn:1:58768:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCCc4ccc(O)nn4)nn3)cc21,SJAKRNWQHCDIDS-UHFFFAOYSA-N
rxn:1:41539:7279,CC[C@H](N)c1cn(CC=Cc2cc(Br)ccc2Br)nn1,GHIZKLOFYGQCPX-ZDUSSCGKSA-N
rxn:1:59239:7807,Cc1c(N)ccc(CCCCn2cc(-c3cnc(Br)cn3)nn2)c1Cl,YISMFCFVXWBJFS-UHFFFAOYSA-N
rxn:1:45213:28417,CCCN1C(=O)C(Cl)=C(n2cc(CC(C)I)nn2)C1O,SDABYLCJRVFBKV-UHFFFAOYSA-N
rxn:1:62688:39617,NC(CC(=O)O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,LAWKCGOOKFFUTG-UHFFFAOYSA-N
rxn:1:43696:1582,NC(c1cn(CC#Cc2c(Br)cc(F)cc2Br)nn1)C1CC1,DUJPAAOJWLVXMK-UHFFFAOYSA-N
rxn:1:52345:3089,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cc(Br)ccc3Br)nn2)cc1Cl,JZPBPZXWEYHMFE-UHFFFAOYSA-N
rxn:1:42552:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cnc(C#N)c(C)c4)nn3)cc21,QDOBISJAVFNTBM-UHFFFAOYSA-N
rxn:1:51009:32306,Clc1cc(I)n(Cc2cn(-c3nc[nH]n3)nn2)n1,JXLLOQTZCRSTMQ-UHFFFAOYSA-N
rxn:1:49945:1598,C[Si](C)(C)OC(C#N)c1cn(CC2C(c3cc(N)ccc3Cl)C2(F)F)nn1,MWINFMSOVOBKMX-UHFFFAOYSA-N
rxn:1:52345:39921,Oc1cc(Cl)c(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)cc1Cl,CDZBAKNUOSXETM-UHFFFAOYSA-N
rxn:1:49432:1028,O=c1c(Br)cc(Br)cn1Cc1cn(C2(CI)CCNC2)nn1,BETCHCFQPBGZGH-UHFFFAOYSA-N
rxn:1:41907:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccc(I)cc3Cl)nn2)OC1(C)C,GGKCYHZMCSLGIA-UHFFFAOYSA-N
rxn:1:65457:8693,C[Si](C)(CCCI)c1cn(CC2CC(=O)N(c3nc(Cl)cc(Cl)n3)C2)nn1,AVLNJNSDRZRPKY-UHFFFAOYSA-N
rxn:1:52104:38145,Oc1ccc(Cl)nc1C1CC1CCn1cc(-c2cc(I)ccc2Cl)nn1,BWCSYRDJGOPOFD-UHFFFAOYSA-N
rxn:1:55391:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2cc(Cl)ccc2N)nn1,KFKWRGALJCEGEW-UHFFFAOYSA-N
rxn:1:62688:557,N[C@H](CO)Cc1cn(-c2cc(I)cc(I)c2I)nn1,HDSXGPBVMMTEQP-ZETCQYMHSA-N
rxn:1:60111:557,N[C@H](CO)Cc1cn(I)nn1,YBGXJWWDYAWHIT-BYPYZUCNSA-N
rxn:1:42246:23748,Nc1ccc(C#CCn2cc([C@H]3C[C@H](n4cc(CBr)nn4)C3)nn2)c(Cl)c1,XHSIFCPGJSHMHB-SAZUREKKSA-N
rxn:1:62688:38906,N[C@H](CC(=O)O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,LAWKCGOOKFFUTG-ZETCQYMHSA-N
rxn:1:62688:11961,O[C@@]1(c2cn(-c3cc(I)cc(I)c3I)nn2)CN2CCC1CC2,OJHWAOFQWKGYKV-HNNXBMFYSA-N
rxn:1:47936:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cc(Cl)cc(C(=O)O)c4N)nn3)cc21,YIVOROPGFIOGFZ-UHFFFAOYSA-N
rxn:1:61827:38928,O=C(Cl)CCCc1cn(-c2ccc(I)c(Br)c2)nn1,MQLSMCUCCNXCQD-UHFFFAOYSA-N
rxn:1:58905:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2c(Br)cccc2Br)nn1,VMTIFGZHWZXGDS-UHFFFAOYSA-N
rxn:1:62688:23681,CCC(C=CCl)(OC(N)=O)c1cn(-c2cc(I)cc(I)c2I)nn1,WJQTZABWGNSFGY-UHFFFAOYSA-N
rxn:1:48155:17309,CC(C)c1cc(-c2cn(CC(O)C(O)c3ncc(Br)cn3)nn2)nn1-c1ccc(Cl)cc1Br,CJLGQUVLLHHVEU-UHFFFAOYSA-N
rxn:1:59847:23749,BrCc1cn([C@H]2C[C@@H](c3cn([C@@H]4CCCCC[C@H]4I)nn3)C2)nn1,PDNYNPGYKKISCS-UZMCECQYSA-N
rxn:1:59940:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccc([N+](=O)[O-])cc3I)nn2)c1,YOSYTURVTXJTAG-UHFFFAOYSA-N
rxn:1:62688:39598,CN(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(C)(C)C,NQTRRXORTPDERM-UHFFFAOYSA-N
rxn:1:62588:31372,CNCCc1ccc(-c2cn(C3CCCC3I)nn2)cc1Cl,KHEZEGQITGYOJP-UHFFFAOYSA-N
rxn:1:55863:1188,Nc1cc(Cl)c(C2CC2Cn2cc(C(O)c3ccc(I)cc3)nn2)cc1Cl,YYJYQEHPRKOWCG-UHFFFAOYSA-N
rxn:1:49777:1582,NC(c1cn(CC2C(c3cc(Br)ccc3Cl)C2(F)F)nn1)C1CC1,OBYHSLNTDSZHIQ-UHFFFAOYSA-N
rxn:1:45191:2894,O=C1C(Cl)=C(n2cc(-c3cc(Br)cnc3Cl)nn2)C(O)N1C1CC1,KTYTWIOSCSSCGE-UHFFFAOYSA-N
rxn:1:41907:7599,OCCC[C@@H](Cl)Cc1cn(-c2ccc(I)cc2Cl)nn1,RZNSQBVLNDLSGK-SECBINFHSA-N
rxn:1:52345:24238,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cc(Br)ccc3I)nn2)cc1Cl,PHYBUETWKPSQHW-UHFFFAOYSA-N
rxn:1:47486:38162,COc1c(Cl)cc(Cl)cc1-c1cn(CC(O)C(O)c2ccc(N)c(Cl)c2Cl)nn1,UQPWJVXOZDMPKA-UHFFFAOYSA-N
rxn:2:130925:152556,Cc1ccn2c(C(C)C)nnc2c1NC1COc2ccc(-c3ccc4[nH]ncc4c3C)cc21,NIBOEDXTKICIAG-UHFFFAOYSA-N
rxn:2:73954:145598,COc1ccncc1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CCC2,PXBBQNGKUDGJMY-UHFFFAOYSA-N
rxn:2:132356:169750,Cc1nn2c(NC3CCCc4ccc(-c5ccc6[nH]cnc6c5C)cc43)ncnc2c1C1CC1,HTVGZVYEPUPIJT-UHFFFAOYSA-N
rxn:2:160626:150438,O=c1[nH]c2cc(NC3CCCc4ccc(-c5cnn6cccnc56)cc43)ccc2n1C1CC1,QAAVGOKIXASWLH-UHFFFAOYSA-N
rxn:2:73954:145950,Cc1cc(N(C)C)ncc1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CO2,IUMRHIJZRKYFIF-UHFFFAOYSA-N
rxn:2:156874:154276,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1cc(-c2cc3ccccc3[nH]2)ccn1,ZAZCZPCKUYTBLC-UHFFFAOYSA-N
rxn:2:125298:102520,COc1ccc(C)cc1C(Nc1cccn2c(C3CCC3)nnc12)C(C)C,UPLUKMJUBIBTDE-UHFFFAOYSA-N
rxn:2:79526:170978,CCc1nnc2c(NC3CCCc4ccc(-c5ccc(C)c6[nH]ncc56)cc43)nccn12,SOGFHRPIHVLWBL-UHFFFAOYSA-N
rxn:2:73954:169891,Cc1cc(C)c(-c2cc3c(cc2C)CCC3Nc2nccn3c(CC4CC4)nnc23)c(C)c1,GZBLTCXEQRXZET-UHFFFAOYSA-N
rxn:2:91355:145225,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3[nH]nc4cc(OC)ccc34)cc21,CNAFVBKSGWFMRL-UHFFFAOYSA-N
rxn:2:109914:169750,CCCc1c(NC2CCCc3ccc(-c4ccc5[nH]cnc5c4C)cc32)nnn1C(C)C,VLLJTMLVYQWAPB-UHFFFAOYSA-N
rxn:2:74989:148477,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2c(c1)CCc1ccccc1-2,WAAWZZRNUODHMW-UHFFFAOYSA-N
rxn:2:79526:169750,CCc1nnc2c(NC3CCCc4ccc(-c5ccc6[nH]cnc6c5C)cc43)nccn12,YXRSUYKVUPYMSZ-UHFFFAOYSA-N
rxn:2:79526:170921,CCc1nnc2c(NC3CCc4ccc(-c5ccc6c(C)c[nH]c6c5)cc43)nccn12,YKPZUOAYDXRVRL-UHFFFAOYSA-N
rxn:2:72417:166104,CCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4nc(C)[nH]c4n3)cc21,FUNWJPWGOSARJK-UHFFFAOYSA-N
rxn:2:113501:156925,CCn1c(=O)[nH]c2cc(NC3CCCc4ccc(-c5c[nH]c6cccnc56)cc43)ccc21,NMZOSULRHNUZEO-UHFFFAOYSA-N
rxn:2:130925:144074,Cc1ccn2c(C(C)C)nnc2c1NC1COc2ccc(-c3ccc4nn(C)cc4c3)cc21,YKHQILZZSFNPMG-UHFFFAOYSA-N
rxn:2:128130:169152,CCc1c(NC2CCCc3ccc(-c4ccc(OC)c(OC)c4C)cc32)nnn1C(C)C,CHMFYVARKNRBAO-UHFFFAOYSA-N
rxn:2:108599:166128,CCC(CC)c1nnc2c(NC3CCc4ccc(-c5c(C)nn6cccnc56)cc43)nccn12,DOFCHOAYXXXAKD-UHFFFAOYSA-N
rxn:2:101925:155935,CCCc1nnc2c(NC3CCCc4ccc(-c5ncc(C)cc5C)cc43)nccn12,RQQIOOWVRXJIBC-UHFFFAOYSA-N
rxn:2:141847:169528,CCC(C)Oc1cccc(-c2cc(C(C)Nn3cnnn3)c(C)o2)c1,PDPCIMONROEWRN-UHFFFAOYSA-N
rxn:2:157668:125117,Cc1ccc(-c2ccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(C)c(C)c3)cc2)o1,RDAGNCQXMYFZSK-UHFFFAOYSA-N
rxn:2:79526:170248,CCc1nnc2c(NC3CCc4ccc(-c5cccc6c(C)ccnc56)cc43)nccn12,AWYFQEAXQKVFAJ-UHFFFAOYSA-N
rxn:2:73954:166141,O=c1[nH]ccnc1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CCC2,OKFGRPWJYKUXHP-UHFFFAOYSA-N
rxn:2:138879:171691,Cc1nc2c(NC(C)c3ccc(-c4ccccc4OCC(C)C)cc3C)n[nH]c(=O)n2n1,UZFQGJQVLIGPGU-UHFFFAOYSA-N
rxn:2:160626:145248,O=c1[nH]c2cc(NC3CCc4ccc(-c5ncc6[nH]ccc6n5)cc43)ccc2n1C1CC1,LWOSBRHMFHGEMQ-UHFFFAOYSA-N
rxn:2:107105:101612,Cc1cccc(C(C)Nc2cccn3c(C(C)(C)C)nnc23)c1OC(C)C,QYHOJDTUQSKSRO-UHFFFAOYSA-N
rxn:2:101925:169925,CCCc1nnc2c(NC3CCc4ccc(-c5cccc6cccnc56)cc43)nccn12,ORKNFWOIAGHDTF-UHFFFAOYSA-N
rxn:2:73954:164273,COc1cccnc1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CCC2,RQCKYZLAANPZJN-UHFFFAOYSA-N
rxn:2:126861:171527,Cc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3cc(C)c4nc[nH]c4c3)cc21,PLZWPZOIXSJLDA-UHFFFAOYSA-N
rxn:2:73954:151921,COc1cc2c(-c3ccc4c(c3)C(Nc3nccn5c(CC6CC6)nnc35)CCC4)c[nH]c2cn1,PFHBAZZCZBZZGV-UHFFFAOYSA-N
rxn:2:138562:158932,COc1cc(-c2ccc3c(cnn3C)c2C)ccc1C(C)Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1,GHERZMIBWAFWQO-UHFFFAOYSA-N
rxn:2:92233:163807,CCc1c(C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,YQWXCZZNXDIBBO-UHFFFAOYSA-N
rxn:2:141847:96382,Cc1cc(C(C)Nn2cnnn2)ccc1OCC(C)C,WKHAUYUHWFYOEI-UHFFFAOYSA-N
rxn:2:73954:129001,Cc1cc(C)c2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CCCC2,LECSPAZKAHJULG-UHFFFAOYSA-N
rxn:2:125298:104330,Cc1cc(-c2cc[nH]c2)ccc1C(C)Nc1cccn2c(C3CCC3)nnc12,YTDGQTMLFJFAPV-UHFFFAOYSA-N
rxn:5:181957:229177:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(F)cncc2F)cc1,PTJMROYGMSYDAW-UHFFFAOYSA-N
rxn:5:198238:223456:223319,Cc1cnc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2[nH]ncc2c1,BXKACSJZSPKPNC-UHFFFAOYSA-N
rxn:5:188957:223238:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(-c2cn[nH]c2)c1,UKTSPPJCCSXMPB-UHFFFAOYSA-N
rxn:5:195608:223248:226035,COc1ccc(C(F)(F)F)c(F)c1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],KLMNFIFVLOFOHK-UHFFFAOYSA-N
rxn:5:198662:223456:228145,COc1ccc(C#N)c(-c2ccc3c(-c4ccc(=O)[nH]n4)nccc3c2)c1,QCZOUINURLCNBS-UHFFFAOYSA-N
rxn:5:195923:223456:227872,O=C1CCc2cc(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccco3)ccc21,MOYQKGOSYBOAIF-UHFFFAOYSA-N
rxn:5:191678:227821:223456,CCOc1cc(-c2cc(C)cc(C)c2CC)cnc1-c1ccc(=O)[nH]n1,KKWUAVDSBSPCOY-UHFFFAOYSA-N
rxn:5:198630:223456:227713,O=c1ccc(-c2ccc3cc(-c4cc(F)ccc4OC(F)F)cnc3c2)n[nH]1,YYLKLEQWIRIEPP-UHFFFAOYSA-N
rxn:5:198636:226183:223456,O=c1ccc(-c2cc3cccc(-c4cnccc4C4CCCCC4)c3cn2)n[nH]1,SIMGCNMQBRPCRU-UHFFFAOYSA-N
rxn:5:198421:223456:226134,Cc1c(-c2ccc3occ(-c4ccc(=O)[nH]n4)c3n2)cc(C#N)cc1C1CC1,VJNFENOANJNMQT-UHFFFAOYSA-N
rxn:5:182499:223456:227035,Cc1ccc(-c2cc(C#N)cc(C3CC3)c2)cc1-c1ccc(=O)[nH]n1,WEQIVHWXPRHZKY-UHFFFAOYSA-N
rxn:5:198670:228020:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3c(F)cccc3C3CC3)cncc12,NBZQUAJIGPITJW-UHFFFAOYSA-N
rxn:5:181409:223456:227053,CC(C)(C)Oc1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)c1,IJPVGHYOKCLYKD-UHFFFAOYSA-N
rxn:5:198666:223456:226747,CCc1ncc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)cc1C(F)(F)F,MFTXBMSCVBAVAH-UHFFFAOYSA-N
rxn:5:191767:223248:226035,COc1ccc(C(F)(F)F)c(F)c1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(OC)c1[N+](=O)[O-],YMIHKKTWNYVNDT-UHFFFAOYSA-N
rxn:5:194934:227365:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)c(F)c(OCC)c1,UUTJNGBBBBFWTR-UHFFFAOYSA-N
rxn:5:180876:223456:227837,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1,ABVCASWJOJCYBU-UHFFFAOYSA-N
rxn:5:198543:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)cc(C#N)cc1C1CC1,VFVHKQJCNKTYPN-UHFFFAOYSA-N
rxn:5:195525:227107:228709,CCc1cc(-c2cc(C)nc(C#N)c2)ncc1-c1cc(C)cc(C2CC2)c1F,STVGHTGWJLBCKZ-UHFFFAOYSA-N
rxn:5:182635:227031:223456,N#Cc1cc(C2CC2)ccc1-c1ccc(-c2ccc(=O)[nH]n2)c2occc12,HPJKCHYIXZUJGB-UHFFFAOYSA-N
rxn:5:199060:226854:226936,COc1ccc(F)c(-c2ccnc3cc(-c4ccc5c(C)cncc5c4)c(C)cc23)c1[N+](=O)[O-],DMVUQLFTCKIVHH-UHFFFAOYSA-N
rxn:5:196788:227113:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cc(C2CC2)c(F)cc1C,WNDJCZSOIFIVDY-UHFFFAOYSA-N
rxn:5:181957:228248:223456,CC(=O)c1ccc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c(F)c1,YHVIYKMBUAJQAG-UHFFFAOYSA-N
rxn:5:178616:226181:223462,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(C)[nH]n2)o1,RELITGGSWOYVRA-UHFFFAOYSA-N
rxn:5:192169:225851:223456,Cc1nccn1-c1cc(F)cc(-c2ncc(-c3ccc(=O)[nH]n3)cc2OC(C)C)c1,OUMGYTGBIFSANI-UHFFFAOYSA-N
rxn:5:196788:228207:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cc(C2CC2)cnc1F,VPOBSKALCMZUTA-UHFFFAOYSA-N
rxn:5:194934:227821:228484,C#Cc1nc(-c2ccc([N+](=O)[O-])c(F)c2)ccc1-c1cc(C)cc(C)c1CC,ZCIOBGXGDBQCFQ-UHFFFAOYSA-N
rxn:5:194934:227988:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C2CC2)c1F,ANRLPAHWMSGIAM-UHFFFAOYSA-N
rxn:5:199280:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3c2CCC(=O)N3C)c1,UOPOCCSSMOQHAN-UHFFFAOYSA-N
rxn:5:180880:228158:223456,C#Cc1cc(-c2cc(F)cc(OCC)c2)cc(-c2ccc(=O)[nH]n2)c1,RXKZKAAGZQPNSQ-UHFFFAOYSA-N
rxn:5:190719:223456:226923,Cc1cc(C2CC2)c(C)cc1-c1cc(-c2ccc(=O)[nH]n2)ccc1OCc1nc2ccccc2o1,WDKFUCNJUYFDSI-UHFFFAOYSA-N
rxn:5:180876:223324:228599,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccc(OC)c(C)c1,XEUFSADLFJIVGZ-UHFFFAOYSA-N
rxn:5:195466:223456:227035,Cc1cc(C#N)c(-c2cc(C#N)cc(C3CC3)c2)cc1-c1ccc(=O)[nH]n1,PJSRFSOECUPTQW-UHFFFAOYSA-N
rxn:2:133566:163807,Cc1c(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)noc1C1CC1,XTYYADVETOEEEH-UHFFFAOYSA-N
rxn:2:126861:156925,Cc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,SHPNHEHUKZJRKB-UHFFFAOYSA-N
rxn:2:97817:172994,CCC(C)c1[nH]nc(NC2CCCc3ccc(-c4cccc5[nH]ccc45)cc32)c1C,WQADWBSOVARJSG-UHFFFAOYSA-N
rxn:2:104286:163807,CCn1ccc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)nc1=O,RYZDLPHGSTVCSS-UHFFFAOYSA-N
rxn:2:143829:124696,COc1cc(Cn2[nH]c(=O)cc2NC2c3cccc(OC)c3CCC2(F)F)ccc1C,WXCPOTDEJLHYES-UHFFFAOYSA-N
rxn:2:101925:151086,CCCc1nnc2c(NC3CCc4ccc(-c5ccnc6[nH]cc(C)c56)cc43)nccn12,DCJLIRXPOLMIJV-UHFFFAOYSA-N
rxn:2:97817:149417,CCC(C)c1[nH]nc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)c1C,CWCIVMWYOXPNEJ-UHFFFAOYSA-N
rxn:2:101925:150438,CCCc1nnc2c(NC3CCCc4ccc(-c5cnn6cccnc56)cc43)nccn12,JFJOLUNPEKHEPP-UHFFFAOYSA-N
rxn:2:81018:169205,CCc1nn2c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)ncnc2c1C(C)C,QPUDFCJJLFEQIY-UHFFFAOYSA-N
rxn:2:89356:133697,Cc1cccc2c(C(C)Nc3cccnc3-c3nnnn3CC(C)C)cccc12,FORGJCDRTBXDIL-UHFFFAOYSA-N
rxn:2:68063:154449,CCn1c(NC(C)c2cc(OC)c(OC)c(-c3cccc(N(C)C)c3)c2)n[nH]c1=O,LEVQWVROCWWAIG-UHFFFAOYSA-N
rxn:2:114206:169750,Cc1c(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CCC3)ccc2[nH]cnc12,PLWZTSCGYIFMFI-UHFFFAOYSA-N
rxn:2:79526:157046,CCc1nnc2c(NC3CCc4ccc(-c5cccc6ccn(C)c56)cc43)nccn12,MVENAPLGJBIGPD-UHFFFAOYSA-N
rxn:2:135685:169272,CCCCOc1c(C(C)Nc2cccnc2-c2nnnn2CC)ccc2ccccc12,WFNSAITXXBTPMW-UHFFFAOYSA-N
rxn:2:91355:158325,CCCn1nnnc1-c1ccncc1NC1c2ccccc2-c2ccc(-c3cn4c(n3)CCC4)cc21,LIKWPMNTRLHQJO-UHFFFAOYSA-N
rxn:2:117411:163807,Cc1c(-c2ccc3c(c2)C(Nc2cc(C(C)(C)C)[nH]c(=O)n2)CCO3)ccc2c1cnn2C,JZDJJZZOCLFVFK-UHFFFAOYSA-N
rxn:2:101075:163807,Cc1c(-c2ccc3c(c2)C(Nc2ccn(C4CC4)c(=O)n2)CCO3)ccc2c1cnn2C,NOBGEVYBWLQGOE-UHFFFAOYSA-N
rxn:2:130925:169969,COc1cc(-c2ccc3c(c2)C(Nc2c(C)ccn4c(C(C)C)nnc24)CCC3)cc2[nH]ccc12,FIFBWCWQHCMEQC-UHFFFAOYSA-N
rxn:2:160626:165705,COc1ccc(-c2ccc(C(Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)C3CC3)cc2)c(OC)c1,XBFMPFWRWZZZEB-UHFFFAOYSA-N
rxn:2:114206:159329,COc1ccc2nccc(-c3ccc4c(c3)C(Nc3nccn5c(C(C)C)nnc35)CC4)c2n1,WWRFTNVDHGKNHI-UHFFFAOYSA-N
rxn:2:139097:149417,CCCn1ccc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)nc1=O,DXPSCIRAFWPVAC-UHFFFAOYSA-N
rxn:2:73951:173087,Cc1cccc2cc(-c3ccc(CCC(C)Nc4cn[nH]c(=O)c4)cc3)[nH]c12,CQZYUQPFKYYWFQ-UHFFFAOYSA-N
rxn:2:125298:131601,COc1ccc(C(Nc2cccn3c(C4CCC4)nnc23)C(C)C)c(C)c1,HHNVLTSGVOOSOX-UHFFFAOYSA-N
rxn:2:101075:149417,Cn1ncc2cc(-c3ccc4c(c3)C(Nc3ccn(C5CC5)c(=O)n3)CCO4)ccc21,TWFQHZUYQDAXSF-UHFFFAOYSA-N
rxn:2:83611:161330,COc1cc(C)ccc1-c1ccc2c(c1)CCC(NCc1n[nH]c(=O)n1C1CC1)C2,PTLOZCYWROXVMD-UHFFFAOYSA-N
rxn:2:73951:96382,Cc1cc(C(C)Nc2cn[nH]c(=O)c2)ccc1OCC(C)C,LZOWJIKZIFHSKS-UHFFFAOYSA-N
rxn:2:135685:147925,CCn1nnnc1-c1ncccc1NC1c2ccccc2-c2cc(=O)n(C)c3cccc1c23,OEESQFSVXOLTOI-UHFFFAOYSA-N
rxn:2:102223:162835,CCc1c(CC(C)C)n[nH]c1NC1CCOc2ccc(-c3ccccc3)cc21,FEZATDYGZFJENG-UHFFFAOYSA-N
rxn:2:125298:124582,CCC(Nc1cccn2c(C3CCC3)nnc12)c1ccccc1C(C)C,NUUOLHFZVMVCES-UHFFFAOYSA-N
rxn:2:112676:163807,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C2CC2)CCO3)ccc2c1cnn2C,FIXYVCJJQHPIMZ-UHFFFAOYSA-N
rxn:2:139097:163807,CCCn1ccc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)nc1=O,BDXNQNFWTIJZTC-UHFFFAOYSA-N
rxn:2:138879:169226,COc1c(-c2cc3c(OC)cccc3[nH]2)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,VYSOFKOYYYWHKQ-UHFFFAOYSA-N
rxn:2:130925:149417,Cc1ccn2c(C(C)C)nnc2c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,AKHFBNMHZVFWLS-UHFFFAOYSA-N
rxn:2:138879:150164,Cc1nc2c(NC(C)c3ccc(-c4cccc5cn[nH]c45)c(C)c3)n[nH]c(=O)n2n1,DWGMQOMHWWTEFO-UHFFFAOYSA-N
rxn:2:135685:71179,CCn1nnnc1-c1ncccc1NC(C)c1cccc2c1CCC2,ACJALBZZVKBONW-UHFFFAOYSA-N
rxn:2:86497:163807,CCn1nnnc1-c1cccnc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,HCZYCJYMTISQFW-UHFFFAOYSA-N
rxn:2:87543:148871,CCCn1nnnc1-c1cccnc1NC(C)c1cc(OC)ccc1-c1ccc2c(cnn2C)c1,AIUUXPRVTGFVHB-UHFFFAOYSA-N
rxn:2:145256:109244,Cc1ccc(C)c(Oc2ccc(CNC(c3cn[nH]c3)C(C)C)cc2C)c1,NLGKILZDKOGYOW-UHFFFAOYSA-N
rxn:3:60338:32195:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cc(F)cnc4F)nn3)c2)CC1,AHVBYUXNBIAPBJ-UHFFFAOYSA-N
rxn:3:50803:2123:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,KGIBGGPQCMCIQJ-UHFFFAOYSA-N
rxn:3:49156:1255:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)c(F)cc(F)c2F)nn1,WQOOQMIOSLNJNK-UHFFFAOYSA-N
rxn:3:50803:23188:113792,COc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,VJGIYPFFQSZQKI-UHFFFAOYSA-N
rxn:3:56855:18014:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nn(C4CC4)c4c3CCCC4)nn2)c(C(F)(F)F)c1,ONQBZYFRMYOKAC-UHFFFAOYSA-N
rxn:3:50803:23188:89559,CC1(c2ccco2)CC1NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,MLRNRKDEIRRLSI-UHFFFAOYSA-N
rxn:3:50803:32416:110750,CCC(C)(C)C(Cc1ccc(C)cc1)NC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,ZSWSKTNGMFJIQD-UHFFFAOYSA-N
rxn:3:60580:38333:68390,C=CC[C@@H](C(=O)NCC(C)(C)C1CC1)n1cc(-c2cccc(F)c2)nn1,QJDQJSCRXLASEX-SFHVURJKSA-N
rxn:3:60582:38333:87112,C=CC[C@H](C(=O)NC(C)C(C)C1CC1)n1cc(-c2cccc(F)c2)nn1,AGPJAJOLQKMBSK-SVGDTCPJSA-N
rxn:3:60580:881:122949,C=CC[C@@H](C(=O)NC1CCC1(C)C)n1cc(-c2cc(C)cc(F)c2)nn1,UWFOWADZVIVCAV-ZENAZSQFSA-N
rxn:3:60338:39087:137013,Cc1ccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(C5CC5)nn4)c3)CC2)c(C)c1,WKWVMXYGIPBKIG-UHFFFAOYSA-N
rxn:3:50803:23188:92929,N#CC1(Cc2cn(-c3ccc(C(=O)NCCC#Cc4coc5ccccc45)cc3)nn2)CC(F)(F)C1,SEKGNUBCYVFMEI-UHFFFAOYSA-N
rxn:3:50803:8716:135052,CC1(C)CC2CCC1(CNC(=O)c1ccc(-n3cc(C4CC4(F)F)nn3)cc1)C2,KCYBQPYZEDCDSV-UHFFFAOYSA-N
rxn:3:50803:32416:91850,Cc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)cc1,YUTLZYIKBSHIMH-UHFFFAOYSA-N
rxn:3:59820:39087:93633,COc1ccc(C(NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)c2ccco2)cc1,MWJDMTRICHAKIC-UHFFFAOYSA-N
rxn:3:60338:32622:139882,Cc1cccc(C)c1OC(C)CCNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,KPXINDIFPZVICB-IJHRGXPZSA-N
rxn:3:59820:2092:66398,CC(c1cn(-c2cc(C(=O)NC(C3C4CC5CC(C4)CC3C5)C3(C)CC3)cc(C(F)(F)F)c2)nn1)C1CC1,UJEHFDQHQOZABB-UHFFFAOYSA-N
rxn:3:60338:1728:139449,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1)c1ccc2c(c1)CCO2,KEAUFKZREZZXKZ-CYBMUJFWSA-N
rxn:3:50803:3846:130192,COc1ccc(CC(CC(C)(C)C)NC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)cc1,QDJGICIJNORCLO-UHFFFAOYSA-N
rxn:3:60338:9307:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cncc(F)c4)nn3)c2)CC1,GYRXHSBEFNLKJJ-UHFFFAOYSA-N
rxn:3:41420:6146:142033,CONC(=O)c1ccc(C=CCn2cc(-c3cnn(C)c3CC(C)C)nn2)c(C(F)(F)F)c1,UEYYNXRLTNBRQJ-UHFFFAOYSA-N
rxn:3:59820:2092:135789,CCC(C)(CC1C2CC3CC(C2)CC1C3)NC(=O)c1cc(-n2cc(C(C)C3CC3)nn2)cc(C(F)(F)F)c1,SFUKBRLPOYOBEV-UHFFFAOYSA-N
rxn:3:60338:32621:114472,CCCC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccoc1,VIGVFCGYHJYXDS-VQIMIIECSA-N
rxn:3:59820:9154:123090,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NCC3(F)CC3)cc(C(F)(F)F)c2)nn1,BNWIJFKQQNIWKT-UHFFFAOYSA-O
rxn:3:41420:30489:142033,CONC(=O)c1ccc(C=CCn2cc(-c3cnn(C)c3C3CC3)nn2)c(C(F)(F)F)c1,KGXDNZIOQGJUOK-UHFFFAOYSA-N
rxn:3:60338:2582:80973,COc1ccc2c(c1C)CCC[C@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(CF)CC3)nn2)c1,YUCLWBYSCPUQRQ-HXUWFJFHSA-N
rxn:3:50803:23188:115893,N#CC1(Cc2cn(-c3ccc(C(=O)NCCc4ccc5c(c4)CCO5)cc3)nn2)CC(F)(F)C1,WMEMBEWYPQWVCS-UHFFFAOYSA-N
rxn:3:49499:38655:74634,O=C(NC1(COC2C3CC4CC(C3)CC2C4)CCCC1)[C@H]1C[C@H](Cn2cc(-c3cccc(F)n3)nn2)C1,YMYJMFAOHCBVCM-JEGZZPLESA-N
rxn:3:60582:881:134878,C=CC[C@H](C(=O)NCC(C)C1CC1)n1cc(-c2cc(C)cc(F)c2)nn1,DWCFQDWJINJRES-JANGERMGSA-N
rxn:3:55763:1179:78789,Cn1cccc1-c1cn(CC2CC2c2cnc(C(=O)NC34CCC5CC(CC(C5)C3)C4)nc2)nn1,AIQGNFMNTWRVAN-UHFFFAOYSA-N
rxn:3:56855:6145:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3cnn(C)c3C(C)C3CC3)nn2)c(C(F)(F)F)c1,PKBLCCCLRQOHPB-UHFFFAOYSA-N
rxn:3:56855:18596:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nn(CCC#N)cc3C3CCC3)nn2)c(C(F)(F)F)c1,GSWQEAHQLWYVAD-UHFFFAOYSA-N
rxn:3:50803:32416:126930,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC(C)(C)c4ccccc4C4CC4)cc3)nn2)C1,MCUGZCAUWAHATB-UHFFFAOYSA-N
rxn:5:196764:228574:223456,Cc1ccc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)c(C)c2)c(C#N)c1,PIMAJUGSEDAHAN-UHFFFAOYSA-N
rxn:5:178712:223456:227978,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)C)ccc1F,ZZXUFPFJHKYKKZ-UHFFFAOYSA-N
rxn:5:182891:223324:227575,COc1ccc(OC)c(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)c1F,UZLXGODEWFJZGN-UHFFFAOYSA-N
rxn:5:197566:223456:225634,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cnc(N2CCCCC2)c(C)c1,CJKLIIAPIGZETH-UHFFFAOYSA-N
rxn:5:198542:226326:223456,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc4cc[nH]c34)c2F)CC1,YOZFEFACWFLPBH-UHFFFAOYSA-N
rxn:5:194941:223456:226143,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)cc(C)c1OC(C)C,NBCQKTALOAWFRP-UHFFFAOYSA-N
rxn:5:198670:226907:223324,Cc1cc(-c2cccc3c(-c4cccc5c4CCC54CC4)cncc23)cc2[nH]ncc12,LALWAGVOXBUSEK-UHFFFAOYSA-N
rxn:5:196333:223456:223462,Cc1cc(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c2)n[nH]1,JQLOYCNWNUECIC-UHFFFAOYSA-N
rxn:5:196331:223456:226326,N#CC1(c2cccc(-c3ccc(-c4cccc(-c5ccc(=O)[nH]n5)n4)cc3)c2F)CC1,FVCFEFSJSDCKDB-UHFFFAOYSA-N
rxn:5:197759:223456:227035,CCc1cc2ccc(-c3ccc(=O)[nH]n3)c(C)c2nc1-c1cc(C#N)cc(C2CC2)c1,KMGKTOZUGWLTHO-UHFFFAOYSA-N
rxn:5:181959:229113:223456,Cc1cnc(F)cc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2C)cc1,INWBOOJBZVVMRS-UHFFFAOYSA-N
rxn:5:194936:223456:226710,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c([Si](C)(C)C)c1F,BLAZBXPHENDKIE-UHFFFAOYSA-N
rxn:5:182819:223456:228231,CN(C)c1ccc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)cc3c2)c(F)c1,NNKGSBZHEVZMDK-UHFFFAOYSA-N
rxn:5:177188:223248:225605,CCOC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2OC2CCCC2)c1C,YSFAVVBWUFCMJP-UHFFFAOYSA-N
rxn:5:196765:229098:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cnc(F)cc1C,ATNVONQXAOJBIC-UHFFFAOYSA-N
rxn:5:196342:227828:223456,Cc1onc(-c2cccc(-c3ccc(=O)[nH]n3)c2)c1-c1cccc(C2CC2)c1C,SHJQKMXOILHBCB-UHFFFAOYSA-N
rxn:5:198621:223456:227713,O=c1ccc(-c2cccc3c(-c4cc(F)ccc4OC(F)F)ccnc23)n[nH]1,VEJWBSAVFRSQCG-UHFFFAOYSA-N
rxn:5:182891:223324:228554,CCOc1ccccc1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,PJFSZPQEBGWYAE-UHFFFAOYSA-N
rxn:5:199058:223149:227329,CCOc1cc2cn[nH]c2cc1-c1c(C)ccc2c(-c3cc(C(C)=O)ccc3OC)ccnc12,DHUPEHQAWGLYBV-UHFFFAOYSA-N
rxn:5:195525:227107:228715,CCc1cc(-c2ccc(C#N)nc2C)ncc1-c1cc(C)cc(C2CC2)c1F,BGYMQFSBFDZXGJ-UHFFFAOYSA-N
rxn:5:180882:223456:226907,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1CCC21CC1,OWYBXKIMFJOPLI-UHFFFAOYSA-N
rxn:5:181957:223377:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc3c(c2)CC(=O)N3)cc1,COHQZYXOIUCDJZ-UHFFFAOYSA-N
rxn:5:178712:223456:228521,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C)c(C)c1,XWXDHSXUQDQLRU-UHFFFAOYSA-N
rxn:5:199056:223149:227329,CCOc1cc2cn[nH]c2cc1-c1cccc2c(-c3cc(C(C)=O)ccc3OC)cc(C)nc12,CZUOVXZYGCFSTB-UHFFFAOYSA-N
rxn:5:182442:223312:223464,c1cc(-c2ccc(-c3ccc(C4CNC4)cc3)cc2)c[nH]1,LNBTZTPHIBASKJ-UHFFFAOYSA-N
rxn:5:199272:226941:223324,Cc1cc(-c2cccc3cnc(C)cc23)c2nc(C)cc(-c3cc(C)c4cn[nH]c4c3)c2c1,XETKIDUSPXGEBO-UHFFFAOYSA-N
rxn:5:176754:223456:226133,CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cc(C#N)c1C,UOIKUASUCNMAQQ-UHFFFAOYSA-N
rxn:5:196081:227997:223456,CC(C)c1cc(-c2cc(C3CC3)ccc2F)cnc1-c1ccc(=O)[nH]n1,GSKTUTDKGMUPSH-UHFFFAOYSA-N
rxn:5:194936:223456:228408,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(OC)cc1F,BEYQQFZYLJEOGF-UHFFFAOYSA-N
rxn:5:180144:226710:223456,COc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(F)c([Si](C)(C)C)c3F)c2)c1,MVZYXHMURRUABR-UHFFFAOYSA-N
rxn:5:199076:228537:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cccc4occc34)c2c1,HIFAUGCXUCOQGB-UHFFFAOYSA-N
rxn:5:198495:229281:226936,Cc1cncc2cc(-c3cc(-c4cnc(F)cn4)cc4c3=CC(=O)N=4)ccc12,GYYUSBZWQDYFKS-UHFFFAOYSA-N
rxn:5:198237:223456:223238,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(-c2cn[nH]c2)c1,BYRBZSZLGOTAJC-UHFFFAOYSA-N
rxn:5:190309:223234:227115,Cc1cc(-c2ccc(-c3ccc(-c4ncc[nH]4)cc3)cc2CCN2CCCCC2C)c(F)cc1C1CC1,NFICGAJEPBVPMI-UHFFFAOYSA-N
rxn:5:195460:223456:226710,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(F)c([Si](C)(C)C)c2F)c1C#N,QAIHAJSIDHDEDC-UHFFFAOYSA-N
rxn:5:181957:228922:223456,COc1ccnc(F)c1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1,ZAUCPGZZNFIGBO-UHFFFAOYSA-N
rxn:5:197844:223456:228234,O=c1ccc(-c2ccc(C3=Nc4cc(-c5c(C6CC6)ccnc5F)ccc4OC3)cc2)n[nH]1,RITGYJVXXZQYAK-UHFFFAOYSA-N
rxn:2:70047:159560,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2c1n(C)c1c(OC)cccc21,CTHSZCZWVCEOMQ-UHFFFAOYSA-N
rxn:2:130925:113071,Cc1ccn2c(C(C)C)nnc2c1NC1CCCc2ccc(C3CCCCC3)cc21,OODVUPSZFUPESX-UHFFFAOYSA-N
rxn:2:137800:138370,COc1cc(C(C)Nc2cccnc2-c2nnnn2C(C)C)c(OC)cc1C,QKPDFZAPWLPXPO-UHFFFAOYSA-N
rxn:2:139097:158305,CCCn1ccc(NC2CCOc3ccc(-c4c(C)cccc4C)cc32)nc1=O,LMJCUNCSQUYVNF-UHFFFAOYSA-N
rxn:2:109914:169205,CCCc1c(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)nnn1C(C)C,ZRKZXEJLBVFRGN-UHFFFAOYSA-N
rxn:2:87543:143269,CCCn1nnnc1-c1cccnc1NC(C)c1oc2ccc(C)cc2c1CC,QSZYZWOBZGDZOT-UHFFFAOYSA-N
rxn:2:141733:170817,Cc1c(C2CCC2)n[nH]c1NC1CCCc2ccc(-c3ccc4c(C)coc4c3)cc21,OTXWKJPHIMHASQ-UHFFFAOYSA-N
rxn:2:114506:140743,Cc1ccc2c(c1)C(Nc1cc(=O)[nH][nH]1)CC(C)C2,BVWVAHMXYGFEDW-UHFFFAOYSA-N
rxn:2:74989:125203,CCCn1nnnc1-c1ncccc1NC(CC)[C@H]1C[C@@H]1c1cccc2c1CCO2,URRGNQQRNIMZLW-YTYFACEESA-N
rxn:2:79526:172447,CCc1nnc2c(NC3CCc4ccc(-c5cc(OC)c6ncccc6c5)cc43)nccn12,CQHJGJJNAJVZAW-UHFFFAOYSA-N
rxn:2:122566:156925,Cc1c(C2CC2C)n[nH]c1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,XWTGUMGEVHRXAX-UHFFFAOYSA-N
rxn:2:143829:102677,COc1cc(Cn2[nH]c(=O)cc2NC2c3cccc(OC)c3CCC2F)ccc1C,CJIDOIIMMBYPRE-UHFFFAOYSA-N
rxn:2:98955:158198,Cc1nccc(-c2ccc3c(c2)C(Nc2[nH]nc4c2CCCC4C)CCC3)c1C,WBUDEKUSDRXEAI-UHFFFAOYSA-N
rxn:2:95534:170766,Cc1c(NC2CCCc3ccc(-c4ccc5cc[nH]c5c4)cc32)nnn1C(C)C,NJOACJRAAINIQB-UHFFFAOYSA-N
rxn:2:126861:166104,Cc1nc2ccc(-c3ccc4c(c3)C(Nc3[nH]nc(C5CC5)c3C)CC4)nc2[nH]1,DBPJRPZTNPBLBG-UHFFFAOYSA-N
rxn:2:133962:116448,Cc1c(CC(C)C(C)(C)C)n[nH]c1NC(CC12CC(C1)C2)c1ccccc1,PFRLDNJVTHJBHQ-UHFFFAOYSA-N
rxn:2:95534:156925,Cc1c(NC2CCCc3ccc(-c4c[nH]c5cccnc45)cc32)nnn1C(C)C,XQXMZGZLEBQUKN-UHFFFAOYSA-N
rxn:2:147486:159993,COc1cc(-c2ccc3c(c2)CCC(Nc2cc(-c4ccc(=O)[nH]n4)ccc2C)C3)ccn1,VKLOJSNLVXLHFW-UHFFFAOYSA-N
rxn:2:164149:66741,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-n3ccc(C)n3)cc2)cc1C,CZPZSLCWXHUIOT-UHFFFAOYSA-N
rxn:2:74376:162835,CCCc1c(C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccccc3)cc21,XZZSCFOLMBJRNB-UHFFFAOYSA-N
rxn:2:125298:95975,CCc1ccccc1C(Nc1cccn2c(C3CCC3)nnc12)C(C)C,DWLOVBZHGQMHNP-UHFFFAOYSA-N
rxn:2:79526:169925,CCc1nnc2c(NC3CCc4ccc(-c5cccc6cccnc56)cc43)nccn12,FWUINUNZCVEBMH-UHFFFAOYSA-N
rxn:2:138879:82074,Cc1nc2c(NC(C)c3cc(C4CC4)c(C)cn3)n[nH]c(=O)n2n1,IMAATOSCTPJAMU-UHFFFAOYSA-N
rxn:2:147486:163807,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,CEEJOLHQQCINQK-UHFFFAOYSA-N
rxn:2:116100:142887,COn1c(NC2CCc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)ccc3C2)c(N=O)c(=O)[nH]c1=O,LNXTULDTZUZELV-UHFFFAOYSA-N
rxn:2:130925:172313,CCc1cccc(CC)c1-c1ccc2c(c1)C(Nc1c(C)ccn3c(C(C)C)nnc13)CCC2,NORHEHUBIMLKAJ-UHFFFAOYSA-N
rxn:2:74989:168939,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cccc(COCC)c3)cc21,QGSOVRBBGQWZRS-UHFFFAOYSA-N
rxn:2:138879:157225,Cc1nc2c(NC(C)c3ccc(-c4cccc(CN(C)C)c4)cc3C)n[nH]c(=O)n2n1,GRXHTASOSNXMOF-UHFFFAOYSA-N
rxn:2:157493:96069,CCC(C)(C)OCC(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)c1ccc(C)c(C)c1,GMJUAYXYTIDETO-UHFFFAOYSA-N
rxn:2:114206:159446,COc1ccc(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CO3)cc1C,MBAOORGVAMLVOZ-UHFFFAOYSA-N
rxn:2:153842:93240,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)CC(C)(C)C(C)(C)C)cc1,YIEGVQUPALDHLS-UHFFFAOYSA-N
rxn:2:86497:132717,CCn1nnnc1-c1cccnc1NC(C)c1ccccc1OCCC(C)(C)C,QAHVEBXZEWJNLX-UHFFFAOYSA-N
rxn:2:136355:163186,COc1cc2c(cc1-c1cnn(C3CCC3)c1)CCC2Nc1cccc(-c2ccc(=O)[nH]n2)c1,AVZZWANYOVSUKW-UHFFFAOYSA-N
rxn:2:130925:171680,CCOc1cc(-c2ccc3c(c2)C(Nc2c(C)ccn4c(C(C)C)nnc24)CCC3)ccc1OC,WCGAHWKTMQGPIO-UHFFFAOYSA-N
rxn:2:138879:154843,CCCn1nnc2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc21,OEQWORVQZUQKDF-UHFFFAOYSA-N
rxn:2:76489:145280,COc1ncc(-c2ccc3oc(=O)c(C(C)Nc4cc(-c5ccc(=O)[nH]n5)nn4C)cc3c2)cn1,NDEXBTZBKNQUEZ-UHFFFAOYSA-N
rxn:2:138879:158024,COc1cc(OC)c2ccoc2c1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,LOPBOGFQQYZXLR-UHFFFAOYSA-N
rxn:2:153842:75715,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3ccccc3)C2)cc1,SQTKHNYYIDYURB-UHFFFAOYSA-N
rxn:2:74989:170248,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3cccc4c(C)ccnc34)cc21,AIWHLGKFXOTTHT-UHFFFAOYSA-N
rxn:2:109914:149363,CCCc1c(NC2CCCc3ccc(-c4ccc(OC)c(OC)n4)cc32)nnn1C(C)C,PFUGTNZHUNKPND-UHFFFAOYSA-N
rxn:3:50803:23188:98484,C[C@@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1cccc2c1CCC2,ZFZAWKATPNEUPN-QGZVFWFLSA-N
rxn:3:60338:32416:124515,CC1CCC(C)(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)CC1C,YUNIJGZGCIAXSC-UHFFFAOYSA-N
rxn:3:50803:23186:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)c1ccccc1,NLFGNJIZBRIOPM-HVACWTNVSA-N
rxn:3:60338:8803:86060,C=CCCc1cn(-c2cc(C(=O)NC3(C)CC3c3ccccc3)ccc2C(F)(F)F)nn1,SKCCEBIEUDGZPC-UHFFFAOYSA-N
rxn:3:60580:38644:129658,C=CC[C@@H](C(=O)N[Si](C)(C)C(C)C)n1cc(-c2c(F)cc(F)cc2F)nn1,GGACHTYLUOHCMZ-INIZCTEOSA-N
rxn:3:60338:32622:136344,Cc1cccc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)C2CCCC2)c1,PAJVGYOLSJOBMO-SQJMNOBHSA-N
rxn:3:60338:1728:132050,Cc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(F)(F)C4)nn3)c2)c(C)c1,MZOSCUIOQGONBR-JOCHJYFZSA-N
rxn:3:60580:28655:66069,C=CC[C@@H](C(=O)NC1CCCC12CC2)n1cc(-c2cc(C(F)F)ccc2F)nn1,ZPBUWLMBTJYJLL-ZENAZSQFSA-N
rxn:3:60338:2123:108594,Cc1cccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c1,ULPKGVLJJHUASR-UHFFFAOYSA-N
rxn:3:50803:23188:138700,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4(c5cccc6ccccc56)CC4)cc3)nn2)CC(F)(F)C1,PWZNRVFXWJJYGJ-UHFFFAOYSA-N
rxn:3:60580:9305:77097,C=CC[C@@H](C(=O)N[C@@H](C1CCC1)C1CC1)n1cc(-c2cc(F)ccc2F)nn1,PQFRIWYKDJYISY-PMACEKPBSA-N
rxn:3:60338:3205:87802,O=C(NC(Cc1ccccc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,BFPHQVGMNATTGK-UHFFFAOYSA-N
rxn:3:60338:808:139055,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)c1ccc2c(c1)OCO2,RDJKEDJFODSOCM-NRFANRHFSA-N
rxn:3:50803:2123:113224,CC(NC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)C1Cc2ccccc2C1,IECQZJOANWPKQL-UHFFFAOYSA-N
rxn:3:60338:32621:68127,O=C(N[C@@H](c1ccoc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,HHZLLKYZTIIIAK-VGOFRKELSA-N
rxn:3:60582:38333:116011,C=CC[C@H](C(=O)NC(c1ccccc1C)C1CC1)n1cc(-c2cccc(F)c2)nn1,GUORQYHTMJBVLG-WTQRLHSKSA-N
rxn:3:60338:927:79592,COc1ccc(CCNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)c(C)c1OC,FDWDBAVBYLNIHG-UHFFFAOYSA-N
rxn:3:60338:3846:103392,CC(C)[C@H](CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)C3)nn2)c1)c1ccccc1,GZANEWMNVNBAKQ-MHJFOBGBSA-N
rxn:3:60582:38894:95686,C=CC[C@H](C(=O)NC1CCC1C1CC1)n1cc(-c2cc(C)ccc2F)nn1,NYPKYJNVLIABOA-PKUWUEBNSA-N
rxn:3:60338:39496:131657,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccco1,GFLIOOFYYKUIAH-GJFGYCNFSA-N
rxn:3:60338:39496:116813,COc1ccc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c1,HYOSCOVKQLLSSU-UHFFFAOYSA-N
rxn:3:60338:32622:115029,Cc1cccc(OC(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c1C,AIUKXHZUHFONMT-CVMIBEPCSA-N
rxn:3:56855:23798:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C3(n4cccn4)CCC3)nn2)c(C(F)(F)F)c1,OSOMWWMSHZEVKQ-UHFFFAOYSA-N
rxn:3:50803:37866:103392,CC(C)[C@H](CNC(=O)c1ccc(-n2cc(-c3ccc(F)nc3F)nn2)cc1)c1ccccc1,XNHBHGQNAGRBGT-NRFANRHFSA-N
rxn:3:50803:23188:107080,CC1(NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)Cc2ccccc2C1,QUVQMDWEJUUYCO-UHFFFAOYSA-N
rxn:3:60580:3254:114096,C=CC[C@@H](C(=O)NC(C)C1CC1C)n1cc(-c2ccc(C)c3ccccc23)nn1,GYXYYKIROLDINP-WPSMFGTASA-N
rxn:3:54411:31499:66398,Cn1nc(-c2cn(CCC3C(c4ccc(C(=O)NC(C5C6CC7CC(C6)CC5C7)C5(C)CC5)c(F)c4)C3(F)F)nn2)cc1C(F)F,UCPDEYMZGGSKCP-UHFFFAOYSA-N
rxn:3:60582:2607:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,RNLSHNYAULSFIT-HXUWFJFHSA-N
rxn:3:49156:3075:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2c(F)ccc(F)c2F)nn1,RVMQXZLAMXSMEZ-UHFFFAOYSA-N
rxn:3:50803:2123:73472,CC1CC1(CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)c1ccccc1,GQQNBGRGJOIHSC-UHFFFAOYSA-N
rxn:3:49156:4287:69450,COCC(C(=O)NC1CC1(C)C1(C)CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,STOCSBYVRUDWPJ-UHFFFAOYSA-N
rxn:3:50803:31532:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(C3(F)CCC3)nn2)cc1,PVZJXEKMJYZOMD-UHFFFAOYSA-N
rxn:3:59820:2092:67954,CC(c1cn(-c2cc(C(=O)NC[C@@]34CCC[C@@H]3OCC4)cc(C(F)(F)F)c2)nn1)C1CC1,PZYNMNBGETVYME-RERSMNMDSA-N
rxn:3:60582:2890:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cccc(F)c2C)nn1,ILFSAWSCIFAEOL-LJQANCHMSA-N
rxn:3:49517:14351:85599,CC(C)C1(NC(=O)C2C(c3ccccc3-n3cc(C45CC(C#N)(C4)C5)nn3)C2(F)F)CCC(F)CC1,KCSLPMASJAUMHK-UHFFFAOYSA-N
rxn:3:60338:2123:114633,O=C(N[C@@H](CC1CC1)c1ccco1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,OQPVOKUJNXMNRP-DAFXYXGESA-N
rxn:3:60338:1533:87673,O=C(NC(c1ccco1)C1CCCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)CC3)nn2)c1,UTJMBEXSWAALGM-UHFFFAOYSA-N
rxn:2:91355:156578,CCCn1nnnc1-c1ccncc1NC1COc2ccc(-c3ccc4c(cnn4CC)c3)cc21,GVYODKJPXFELHB-UHFFFAOYSA-N
rxn:2:86497:154785,CCn1nnnc1-c1cccnc1NC(C)c1ccccc1-c1ccc2c[nH]c(=O)cc2c1,NNFVWVNAGTUJCC-UHFFFAOYSA-N
rxn:2:91355:150390,CCCn1nnnc1-c1ccncc1NC(C)c1cn(C)c2nccc(OC)c12,SGYPNJMGMFIULR-UHFFFAOYSA-N
rxn:2:156874:157694,CCOc1ccc(-c2nnnn2CC)cc1NC1CCOc2ccc(-c3ccc[nH]3)cc21,UFJIBCHVONSAME-UHFFFAOYSA-N
rxn:2:114206:146208,CC(C)c1nnc2c(NC3CCc4ccc(-c5cccc6[nH]ccc56)cc43)nccn12,CEADSDSQJNYCHF-UHFFFAOYSA-N
rxn:2:135685:164038,CCn1nnnc1-c1ncccc1NC(C)c1cccc(-c2cccc3c2ccn3C)n1,KGULGBOZDJVMDK-UHFFFAOYSA-N
rxn:2:147486:145849,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc2c(c1)c1ccccc1n2C,HYHDPXAHRCVZAJ-UHFFFAOYSA-N
rxn:2:97817:148144,CCC(C)c1[nH]nc(NC2CCc3cccc(-c4cccc(OC)c4C)c32)c1C,BQBNDPYCSHJLFV-UHFFFAOYSA-N
rxn:2:157493:120254,c1cncc(C2CCCC(Nc3ccc4c(c3)-n3nnnc3C3(CCC3)O4)C2)c1,OIMFHAMXMBBMNV-UHFFFAOYSA-N
rxn:2:126493:163807,Cc1c(-c2ccc3c(c2)C(Nc2onc4c2CCCCC4)CCO3)ccc2c1cnn2C,ACRLAPGVYYMCHP-UHFFFAOYSA-N
rxn:2:115820:98548,Cc1cc(C(F)(F)c2nnn[nH]2)ncc1NC(CC(C)(C)C)c1cccnc1,FUXCVJMMBXQBKS-UHFFFAOYSA-N
rxn:2:74989:119356,CCCn1nnnc1-c1ncccc1NC(C)c1cnccc1OCC1(C)CCC1,WZIGKYXBKHUCLA-UHFFFAOYSA-N
rxn:2:126861:150438,Cc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,VYGLKXNTUGUITF-UHFFFAOYSA-N
rxn:2:74989:160109,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(C)c(-c2cccc(OC)c2)c1,PSISVUSOAFIXDF-UHFFFAOYSA-N
rxn:2:74989:152821,CCCn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3ccc4oc(C)nc4c3)cc21,OMIMVCLIUDVODM-UHFFFAOYSA-N
rxn:2:125298:138649,Cc1ccc(C)c(C(Nc2cccn3c(C4CCC4)nnc23)C(C)C)c1,PCFDOJCYGBDPAK-UHFFFAOYSA-N
rxn:2:164149:125333,CCC(Nc1cc(=O)[nH]n1Cc1ccc(OC)c(C)c1)c1ccc(-c2cc[nH]c2)cc1,NXFLYSVNWCITLB-UHFFFAOYSA-N
rxn:2:103292:172289,Cc1cc(C(C)Nc2ncnc3occ(C)c23)ccc1-c1ccc2ocnc2c1,GVPBRVWWUKWFAF-UHFFFAOYSA-N
rxn:2:147486:154739,CCn1ncc2cc(-c3cnc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)nc3)ccc21,BSVPKMDMBWLRLJ-UHFFFAOYSA-N
rxn:2:113501:172095,CCC(Nc1ccc2c(c1)[nH]c(=O)n2CC)c1ccc(-c2ccc3c(cnn3C)c2C)cc1,PSTOUFUYHKAJHF-UHFFFAOYSA-N
rxn:2:157430:172239,COc1ccc2oc(-c3ccc4c(c3)CCC(Nc3c(N=O)c(=O)[nH]c(=O)n3Cc3ccco3)C4)cc2c1,HKYZZOZXTPLVRQ-UHFFFAOYSA-N
rxn:2:138879:142586,Cc1cc(C)c2[nH]c3c(c2c1)CCC3Nc1n[nH]c(=O)n2nc(C)nc12,QCWTVZHZLKCVME-UHFFFAOYSA-N
rxn:2:147486:143210,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2cccc3c2ccn3C)cn1,VPRIREUGWNUPJS-UHFFFAOYSA-N
rxn:2:160626:145428,CCc1cnc(-c2ccc3c(c2)C(Nc2ccc4c(c2)[nH]c(=O)n4C2CC2)CC3)nc1,KZCDQMYINMVFJP-UHFFFAOYSA-N
rxn:2:87213:148119,CCc1c(C(C)CC)n[nH]c1NC1c2c(ccc3ccccc23)CC1C,ALYOWJCSNOFJEJ-UHFFFAOYSA-N
rxn:2:77903:66477,CCc1cccc2c1C(Nc1[nH]nc(CC3CCCC3)c1CC)CCC2,OTUJQUOEJJXFGD-UHFFFAOYSA-N
rxn:2:125845:144092,O=c1[nH]nc(NC2CCc3cc(-c4cccc5c4CCC5)ccc3C2)[nH]c1=O,UARAOHUUPVHINL-UHFFFAOYSA-N
rxn:2:87213:145598,CCc1c(C(C)CC)n[nH]c1NC1CCCc2ccc(-c3cnccc3OC)cc21,IZBCQHXVWZWLIP-UHFFFAOYSA-N
rxn:2:141847:124140,C[Si]1(C)CCC(Nn2cnnn2)C1,IQOXJAGBDPDDMT-UHFFFAOYSA-N
rxn:2:115187:147925,CCCn1nnnc1-c1ccnc(NC2c3ccccc3-c3cc(=O)n(C)c4cccc2c34)c1,MDBVQVNBGJLZRI-UHFFFAOYSA-N
rxn:2:73954:169831,CCOc1ccc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CCO3)cc1C,JNANVPUEIKAFBU-UHFFFAOYSA-N
rxn:2:114206:143485,Cc1cc(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CO3)c2ncccc2c1,ZBMATGOVSYHGBX-UHFFFAOYSA-N
rxn:2:133962:84046,COc1ccc(C(Nc2[nH]nc(CC(C)C(C)(C)C)c2C)C23CC(C2)C3)cc1,OVTZXBFJCQQLBM-UHFFFAOYSA-N
rxn:2:138879:161603,Cc1nc2c(NC(C)c3ccc(C)c(-c4cccc5c4OCC5)c3)n[nH]c(=O)n2n1,BDZAGBQTLURHRN-UHFFFAOYSA-N
rxn:2:140661:128120,Cc1ccc2c(c1)C(Nc1nccn3c(CC4CCCC4)nnc13)C(C)(C)C2,CFMITLDNADMZDL-UHFFFAOYSA-N
rxn:2:138879:171786,COc1ccc2cc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)ccc2c1-c1ccc(C)nc1,OZBWHJODTPAHRR-UHFFFAOYSA-N
rxn:2:153842:71187,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccccc1C1CC1,CWJKNSCUHUQTLC-UHFFFAOYSA-N
rxn:2:72410:121548,CCC(C)(C)c1[nH]nc(NC2CCCc3ccc(N4CCCC4)cc32)c1C,WLXDLBYKZPBDJO-UHFFFAOYSA-N
rxn:2:73954:144074,Cn1cc2cc(-c3ccc4c(c3)C(Nc3nccn5c(CC6CC6)nnc35)CO4)ccc2n1,CDRXKVVQYFYAMS-UHFFFAOYSA-N
rxn:5:196340:227828:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1cccc(C2CC2)c1C,KJQPFIODBLMMQK-UHFFFAOYSA-N
rxn:5:182507:228204:223248,Cc1cc(C#N)c(F)c(-c2c(C)cccc2-c2cnc3[nH]c(=O)ccc3c2)c1,VSEVZTJPZDRJSO-UHFFFAOYSA-N
rxn:5:183061:226693:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(-c3ccoc3)nc2F)C1=O,XBXJZDSJPDYKCH-UHFFFAOYSA-N
rxn:5:180880:223456:226754,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2c(F)cc(F)c(OCC)c2F)c1,MPWYQLKXEUCEQG-UHFFFAOYSA-N
rxn:5:197651:226183:223456,O=c1ccc(-c2nc3ccc(-c4cnccc4C4CCCCC4)cc3cc2C2CC2)n[nH]1,BYQWTQZFIWKEMK-UHFFFAOYSA-N
rxn:5:194934:227083:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-n2cccc2)c1,DWNWPFUIMOBXLQ-UHFFFAOYSA-N
rxn:5:196677:223456:227019,CC(C)(C#N)c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCCC2)c1,GOXVBGAVIMUTDM-UHFFFAOYSA-N
rxn:5:182817:223456:227035,N#Cc1cc(-c2ccc3c(-c4ccc(=O)[nH]n4)cccc3c2)cc(C2CC2)c1,YTHUZZTWYAAYQO-UHFFFAOYSA-N
rxn:5:198685:228385:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc([N+](=O)[O-])c(C)c1,YUJJPMBHNWZRRI-UHFFFAOYSA-N
rxn:5:179554:223456:226134,CCc1c(OC)cc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,BXIOORBVTRWHHP-UHFFFAOYSA-N
rxn:5:194150:223456:226923,COC(=O)c1ccc2c(-c3cc(C)c(C4CC4)cc3C)c(-c3ccc(=O)[nH]n3)[nH]c2c1,GKOGHVAHSHFPDY-UHFFFAOYSA-N
rxn:5:180876:223248:227036,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc(C2CC2)ccc1C#N,WGYIUCIEDURRMO-UHFFFAOYSA-N
rxn:5:198670:223335:223324,Cc1cc(-c2cccc3c(-c4c(F)ccc5[nH]ccc45)cncc23)cc2[nH]ncc12,QKWQEBMRWNUFFA-UHFFFAOYSA-N
rxn:5:181412:226134:223456,COc1cc(C)c(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,BWHCIGMHALTJOU-UHFFFAOYSA-N
rxn:5:199275:225511:223456,COc1cc(C)c2cc(-c3ccc4c(C)cc(-c5ccc(=O)[nH]n5)nc4c3C)ccc2n1,XCZJSWZDOWZCNW-UHFFFAOYSA-N
rxn:5:196189:223248:226826,Cc1cc(-c2cc(C3=NCCO3)ccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,JQASGQNXKXESIJ-UHFFFAOYSA-N
rxn:5:199058:223244:226077,COc1cc2[nH]ncc2cc1-c1c(C)ccc2c(-c3c(OC)ccc4ccccc34)ccnc12,POXXOBYUTYSLRA-UHFFFAOYSA-N
rxn:5:196333:223456:229064,O=c1ccc(-c2ccc(-c3cccc(-c4ccnn4C4CC4)c3)cn2)n[nH]1,AJIYNRSFUSHEAH-UHFFFAOYSA-N
rxn:5:194936:223456:226591,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC(C)C)c(F)c1F,KKTWCQSOJCZIII-UHFFFAOYSA-N
rxn:5:179205:223456:225511,COc1cc(-c2ccc3nc(OC)cc(C)c3c2)c(OC)c(-c2ccc(=O)[nH]n2)c1,RCNOSFAQXDISCY-UHFFFAOYSA-N
rxn:5:199271:226676:228757,COc1cnc(C)cc1-c1ccc2c(-c3ccc(-n4cccn4)cc3F)cc(C)nc2c1C,NTAWCEZCYCGNOH-UHFFFAOYSA-N
rxn:5:182891:223369:227997,Fc1ccc(C2CC2)cc1C1CCc2c(-c3cc(F)c4cn[nH]c4c3)cccc21,YEMKSVRBWMNIDH-UHFFFAOYSA-N
rxn:5:197410:227058:223456,COc1ccc(C2CC2)cc1-c1cnc(-c2ccc(=O)[nH]n2)c2cccc(OC)c12,QHISVVIYZHKUTD-UHFFFAOYSA-N
rxn:5:188409:227812:223456,CC(C)Cc1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#CCON)c1,DUOQTHZPSXUQGZ-UHFFFAOYSA-N
rxn:5:178713:226907:223456,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1CCC21CC1,FLCKHPCFVXPITE-UHFFFAOYSA-N
rxn:5:182843:227684:226854,COc1ccc(F)c(-c2cc(-c3cnn(CC4OCCO4)c3)cc3c2CCC3=O)c1[N+](=O)[O-],AEQJZWNXCAZCIX-UHFFFAOYSA-N
rxn:5:197844:223456:228763,CCc1c(F)cncc1-c1ccc2c(c1)N=C(c1ccc(-c3ccc(=O)[nH]n3)cc1)CO2,OOOXYZPQTRYMPV-UHFFFAOYSA-N
rxn:5:182710:223456:226148,C[Si](C)(C)C#Cc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC3=O)c1,SPBXRBXLBUCDEC-UHFFFAOYSA-N
rxn:5:181278:226351:223456,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(F)c(OC(C)C)c1,JSWDWPAYYISNKS-UHFFFAOYSA-N
rxn:5:178149:227113:223456,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C4CC4)c(F)cc3C)c2)cc1OC,XCTVKZQUBRCYJE-UHFFFAOYSA-N
rxn:5:197844:223456:228585,O=c1ccc(-c2ccc(C3=Nc4cc(-c5cnccc5C5CC5)ccc4OC3)cc2)n[nH]1,BJYQYNUJGFJHPK-UHFFFAOYSA-N
rxn:5:197844:223456:229022,Cc1cncc(-c2ccc3c(c2)N=C(c2ccc(-c4ccc(=O)[nH]n4)cc2)CO3)c1C,WXUKBJKBFAWHMI-UHFFFAOYSA-N
rxn:5:178616:226676:227328,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2cc(F)cc(OC(C)C)c2)o1,OOLBCGRZKNAXQY-UHFFFAOYSA-N
rxn:5:198122:223456:227027,N#CC1(c2ccccc2-c2ccc(-c3ccc(=O)[nH]n3)nc2)CC1,FYBFWTHBXFIMBV-UHFFFAOYSA-N
rxn:5:178616:226181:228498,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cn(C)nc2C(F)(F)F)o1,MHMGUIXTHARVBA-UHFFFAOYSA-N
rxn:5:195795:227997:223456,O=c1ccc(-c2cc(C3CC3)c(-c3cc(C4CC4)ccc3F)cn2)n[nH]1,PLPCLPKQOXWGSL-UHFFFAOYSA-N
rxn:5:195924:223456:225847,Cc1cc(F)ccc1-n1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cn1,ZPBGOWUFLKJEQX-UHFFFAOYSA-N
rxn:5:194936:223456:228406,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc(OC)c1F,SZKMONBJDIAKKY-UHFFFAOYSA-N
rxn:5:180880:223456:228334,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(OCC)cnc2F)c1,IZUOZBUNBJZBFF-UHFFFAOYSA-N
rxn:5:181958:227997:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cc(C3CC3)ccc2F)c1,POGPICDSCUKZOD-UHFFFAOYSA-N
rxn:5:199128:227062:223456,CCOc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccc(C)nc23)c(C)c1C,OMBRPFALQIKHCG-UHFFFAOYSA-N
rxn:5:181957:228379:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc(F)c(F)cc2C#N)cc1,ZUFPRRRCKUWFJV-UHFFFAOYSA-N
rxn:5:179535:223113:223456,CC(C)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)C(C)(C)C(=O)N2,ULNIGAHXHZCIGI-UHFFFAOYSA-N
rxn:5:195460:223456:228514,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cccc(C3CC3)c2)c1C#N,YFJSTPAFTLFCGZ-UHFFFAOYSA-N
rxn:5:198128:223248:226826,Cc1cc(-c2cnccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,ZOFLZLIJOFWMOU-UHFFFAOYSA-N
rxn:5:198670:227034:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3c(C#N)cccc3C3CC3)cncc12,FEPSEEMKWNZERR-UHFFFAOYSA-N
rxn:5:191767:223248:228120,CCOc1ncc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(OC)c1[N+](=O)[O-],BZDHWHLXFIXYGJ-UHFFFAOYSA-N
rxn:5:182709:226068:223456,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(-c2ccc(=O)[nH]n2)cc2c1OCC2=O,VCBYDXJGTIVREX-UHFFFAOYSA-N
rxn:5:182891:223329:223323,Cc1cc2cn[nH]c2cc1C1CCc2c(-c3c(C)ccc4cn[nH]c34)cccc21,RNUXLRXFVJQTMG-UHFFFAOYSA-N
rxn:5:182501:223456:227874,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c2occc2c1,LJISVVBTCSFYPI-UHFFFAOYSA-N
rxn:5:176556:223456:226134,Cc1c(-c2ccc(OCC3CO3)c(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,RIOVQKMNILYPOP-UHFFFAOYSA-N
rxn:5:197566:223456:227828,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C2CC2)c1C,CWDCRGXLROCYDD-UHFFFAOYSA-N
rxn:5:179197:223456:225657,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CC2)ccc1N1CCOCC1,MEFUGVJXPIGDAV-UHFFFAOYSA-N
rxn:5:195464:227985:223456,Cc1cc(-c2ccc(F)c(C(C)C)c2)c(C#N)c(-c2ccc(=O)[nH]n2)c1,RZFIJEFKPISXSZ-UHFFFAOYSA-N
rxn:5:195924:223456:223324,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc2[nH]ncc12,SRRVYLVADBHWIE-UHFFFAOYSA-N
rxn:5:195608:223248:228275,COc1c(F)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],QSRFDWKWOBOKMR-UHFFFAOYSA-N
rxn:5:196788:227155:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cc(C)c2cnn(C)c2c1,LKHOBQFTKIRPRT-UHFFFAOYSA-N
rxn:5:192955:223233:227115,COc1cccc(-c2cnc(-c3ccc(-c4ccn[nH]4)cc3)cc2-c2cc(C)c(C3CC3)cc2F)c1,OJSIQYGAAAMCNP-UHFFFAOYSA-N
rxn:5:180876:223456:226597,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(OC(C)C)c(F)c1,AMCMRZFEVFSZDR-UHFFFAOYSA-N
rxn:5:195525:228495:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1ccn(CC(F)(F)F)n1,AUFFIODSOKGBTN-UHFFFAOYSA-N
rxn:5:198400:223243:223456,COc1cc2cn[nH]c2cc1-c1ccc2oc(-c3ccc(=O)[nH]n3)nc2c1,HEFUFSHQUYTYNS-UHFFFAOYSA-N
rxn:5:195608:223248:227349,COc1cc(C)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(C)cc2[N+](=O)[O-])c1OC,WYAYSOMJWVMOLF-UHFFFAOYSA-N
rxn:5:198638:227025:223456,CCc1ncc(C2CC2)cc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,OCPPSBUIGHIAPD-UHFFFAOYSA-N
rxn:5:197413:226854:229030,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1cc(F)ccc1C,SGROTDASXYNTQH-UHFFFAOYSA-N
rxn:5:176756:225841:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(-n2cnc(C)c2)c1,ALBLKAZKORRQPG-UHFFFAOYSA-N
rxn:5:198245:227034:223232,Cc1nccc(-c2cccc(-c3cc[nH]n3)c2)c1-c1c(C#N)cccc1C1CC1,MYEUYEGFXSTHNL-UHFFFAOYSA-N
rxn:5:182653:228252:223456,COc1ccc(C)c(F)c1-c1coc2c(-c3ccc(=O)[nH]n3)cccc12,PQJMCUHCRDPOGN-UHFFFAOYSA-N
rxn:5:194150:223456:227831,CCc1c(C)cc(-c2c(-c3ccc(=O)[nH]n3)[nH]c3cc(C(=O)OC)ccc23)cc1C,VGCDLGJRRZHAKM-UHFFFAOYSA-N
rxn:1:62688:2233,CC(NC1CC1)C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,IGUYUUNUNYUCDT-UHFFFAOYSA-N
rxn:1:55817:1398,CCC(O)(C=CCl)c1cn(CC2CC2c2cc(Cl)ccc2C#N)nn1,LLQVENGGCKVKPX-UHFFFAOYSA-N
rxn:1:58884:22260,CC(C)c1cnoc1-c1cn(CCCCc2c(Cl)cccc2Cl)nn1,GXRVVBCUIWVEBX-UHFFFAOYSA-N
rxn:1:50416:1188,Nc1cc(Cl)c(C2C(Cn3cc(C(O)c4ccc(I)cc4)nn3)C2(F)F)cc1Cl,VUWQSSRCUZQTRP-UHFFFAOYSA-N
rxn:1:53562:39076,Brc1ccc(Cn2cc([C@H]3CCCN3)nn2)c(I)c1,QINZNLZJTKFFOA-GFCCVEGCSA-N
rxn:1:62688:39091,Cc1nc(N)nc(Cl)c1Cc1cn(-c2cc(I)cc(I)c2I)nn1,LYIPMLCGFHLNLI-UHFFFAOYSA-N
rxn:1:47710:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3nccc4c(I)c[nH]c34)nn2)C1,MXLLDQIQMMFEPH-UHFFFAOYSA-N
rxn:1:62512:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@@H]3CCOc4ccc(Br)cc43)nn2)c1,ZLJSEOBVMGKOEP-OAQYLSRUSA-N
rxn:1:62688:3237,O=C(O)c1cccc(NCc2cn(-c3cc(I)cc(I)c3I)nn2)n1,RKSUXIHLOZJKHR-UHFFFAOYSA-N
rxn:1:49432:23790,CC1(C)OB(c2cnn(C3(c4cn(C5(CI)CCNC5)nn4)CC3)c2)OC1(C)C,ICHKNSKKCJGBLF-UHFFFAOYSA-N
rxn:1:41568:1549,CC(Oc1ncc(I)cc1C(F)(F)F)c1cn(CC=Cc2nc(Cl)ccc2O)nn1,PQUCMARWRRHAHR-UHFFFAOYSA-N
rxn:1:43771:5562,N#CC#Cc1cccc(-n2cc(Cn3nc(Br)nc3Br)nn2)c1,PQSOHIJJKFVYJE-UHFFFAOYSA-N
rxn:1:46930:347,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(Cc2cccc(I)c2)nn1,ZEHWVHWVCGQARV-UHFFFAOYSA-N
rxn:1:62688:24056,NCC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC2(C1)N=N2,WMGPEGXOVHWESV-UHFFFAOYSA-N
rxn:1:47936:17760,Nc1c(C(=O)O)cc(Cl)cc1C(O)C(O)Cn1cc(-c2cc(I)c3c(c2)C(C2CC2)C(=O)N3)nn1,UZBSECLNEVRYIS-UHFFFAOYSA-N
rxn:1:62688:29523,O=C(CCCl)NCc1cn(-c2cc(I)cc(I)c2I)nn1,WTMVNRGIRDPGEN-UHFFFAOYSA-N
rxn:1:59878:32689,Oc1cncc(Cl)c1-c1cn(Cc2c(Br)cccc2Br)nn1,WJLGYJGWJWCKCM-UHFFFAOYSA-N
rxn:1:58898:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2cc(Cl)ccc2Br)nn1,FECVRNMZTQKFDL-UHFFFAOYSA-N
rxn:1:49765:28586,Clc1ccc(-n2cc(C3(c4ccccc4Cl)CCCC3)nn2)cc1Cl,HUPJNJIIGFKJPF-UHFFFAOYSA-N
rxn:1:46930:270,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(Cc2ccccc2I)nn1,KMSWTLKAOSIIMJ-UHFFFAOYSA-N
rxn:1:53774:31313,Nc1ccc(Br)cc1C1C(CCn2cc(-c3ccc(=O)[nH]n3)nn2)C1(F)F,ZNFPEHKPMNMOMV-UHFFFAOYSA-N
rxn:1:47492:14360,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3ccc(I)c(F)c3F)nn2)cc1Cl,ZVVWAYKHSKUGKA-UHFFFAOYSA-N
rxn:1:62688:26962,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1ncc(Br)nn1,MZDKWZAADLQIEO-UHFFFAOYSA-N
rxn:1:47710:29052,CC1(C)OB(C(F)=CCCc2cn(-c3nccc4c(I)c[nH]c34)nn2)OC1(C)C,NPYAIGQJALCBON-UHFFFAOYSA-N
rxn:1:60600:8693,C[Si](C)(CCCI)c1cn(Cc2c[nH]nc2C2CCC2)nn1,WYVYFGYYIJZCGR-UHFFFAOYSA-N
rxn:1:47486:173,Nc1ccc(-c2cn(CC(O)C(O)c3ccc(N)c(Cl)c3Cl)nn2)c(Cl)c1Cl,ZBBQYNBISPSCRW-UHFFFAOYSA-N
rxn:1:60111:2754,Oc1ccc(Br)cc1-c1cn(I)nn1,FWPJQAWHEOFIMW-UHFFFAOYSA-N
rxn:1:61827:5687,Oc1ccccc1OC1(c2cn(-c3ccc(I)c(Br)c3)nn2)CCCC1,DADNUTBSTNVIOF-UHFFFAOYSA-N
rxn:1:59968:39842,NC(c1cn(C2=C(Br)C(=O)OC2)nn1)c1ccccc1Cl,FMBQVNJDUVYGJB-UHFFFAOYSA-N
rxn:1:41907:2533,CC(C)(C)OC(=O)C1(Cc2cn(-c3ccc(I)cc3Cl)nn2)CCOCC1,VDNUSFYUYHQCCU-UHFFFAOYSA-N
rxn:1:58391:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cc(Cl)cc(C(=O)O)c4N)nn3)cc21,NGVNLOPAUMFAGY-UHFFFAOYSA-N
rxn:1:65513:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccc(I)cc3)nn2)C1,AQLDDUGPMGCLLT-UHFFFAOYSA-N
rxn:1:62688:27516,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1ncnc2[nH]nnc12,NKBBBAMCIINOQZ-UHFFFAOYSA-N
rxn:1:41681:39843,NC(c1cn(CC=Cc2cc(Cl)cc(Cl)c2O)nn1)c1ccccc1Br,OCMHIFPAMXJLMD-UHFFFAOYSA-N
rxn:1:62688:11910,OC1CCCCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,JLRJHLXAVXAYFR-UHFFFAOYSA-N
rxn:1:41711:6350,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Br)nn2)CCC1,ZVGSBSIEDIBVDQ-UHFFFAOYSA-N
rxn:1:60111:32355,Nc1ncc(-c2cn(I)nn2)nc1Br,YLMPDTXCGGQCHO-UHFFFAOYSA-N
rxn:2:72417:170817,CCn1nnnc1-c1ccncc1NC1CCCc2ccc(-c3ccc4c(C)coc4c3)cc21,KRUHEWJPVAPPIJ-UHFFFAOYSA-N
rxn:2:86497:152107,CCCOc1c(C(C)Nc2ncccc2-c2nnnn2CC)ccc2ccccc12,TXPFIVBIKSZVCS-UHFFFAOYSA-N
rxn:2:139863:118981,COc1ccc2c(c1)C(Nc1[nH]nc(C(C)C(C)C)c1C)CCC2,YTYGOOVETWFKHQ-UHFFFAOYSA-N
rxn:2:95534:146644,Cc1nn(C)c2ccc(-c3ccc4c(c3)C(Nc3nnn(C(C)C)c3C)CC4)cc12,KEZQDZOGZOIDGO-UHFFFAOYSA-N
rxn:2:157493:170986,CC1(C)CCC(Nc2ccc3c(c2)-n2nnnc2C2(CCC2)O3)c2cc(-c3ccco3)ccc21,OFYHQXJBCDZTOA-UHFFFAOYSA-N
rxn:2:70047:162870,CCc1c(C(C)C(C)C)n[nH]c1NC1CCc2ccc(-c3cnccc3OC)cc21,KINFJLBACYLYNJ-UHFFFAOYSA-N
rxn:2:74989:164950,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1-c1ccccc1C,MFKOTTKXTZPTNG-UHFFFAOYSA-N
rxn:2:74989:123907,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(C(C)(C)C)cc1C(C)(C)C,VYHUKVHPXFWDMJ-UHFFFAOYSA-N
rxn:2:138879:170802,COc1cccc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)c1C,KGPDOJZQXAHUNH-UHFFFAOYSA-N
rxn:2:168257:166128,CCc1c(C2CC2)nn2c(NC3CCc4ccc(-c5c(C)nn6cccnc56)cc43)ncnc12,PMUSBLZAYYGMHT-UHFFFAOYSA-N
rxn:2:91873:150438,CCn1nnnc1-c1cccc(NC2CCCc3ccc(-c4cnn5cccnc45)cc32)c1,GPYKSCAOQFZSMS-UHFFFAOYSA-N
rxn:2:157668:84542,COc1ccc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)cc1C,ZBRQTWTTYMVEAK-UHFFFAOYSA-N
rxn:2:164149:131807,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cn[nH]c3)c2)cc1C,YBLPQMHANDLEAS-UHFFFAOYSA-N
rxn:2:114206:170982,Cc1c(-c2ccc3c(c2)C(Nc2nccn4c(C(C)C)nnc24)CCC3)ccc2cccnc12,OXPPCDHVYBMNNV-UHFFFAOYSA-N
rxn:2:74989:170529,CCCn1nnnc1-c1ncccc1NC(C)c1oc2c(ccc3ccccc32)c1C(C)(C)C,TXHGLAVMHFRUJO-UHFFFAOYSA-N
rxn:2:144776:169205,CCc1nn2c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)ncnc2c1C1CC1,GUGKNFCAGOXPKI-UHFFFAOYSA-N
rxn:2:130925:143840,Cc1ccn2c(C(C)C)nnc2c1NC1CCCc2ccc(-c3cccc4nn(C)cc34)cc21,VITPVJXRPQVWPG-UHFFFAOYSA-N
rxn:2:83611:142967,O=c1[nH]nc(CNC2CCc3cc(-c4cccc5cc[nH]c45)ccc3C2)n1C1CC1,FYFBFULKMIPKIS-UHFFFAOYSA-N
rxn:2:73954:152063,CCOc1ncccc1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CCC2,YGNPZINKIPHDFS-UHFFFAOYSA-N
rxn:2:126861:163807,Cc1c(C2CC2)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3C)cc21,GQVDSFYELCNXMI-UHFFFAOYSA-N
rxn:2:98955:169152,COc1ccc(-c2ccc3c(c2)C(Nc2[nH]nc4c2CCCC4C)CCC3)c(C)c1OC,NDGUFNMULFKKAL-UHFFFAOYSA-N
rxn:2:68063:126337,CCC(Nc1n[nH]c(=O)n1CC)c1cc(C)c(C)cc1OC,CUIAVDUTKWEUJO-UHFFFAOYSA-N
rxn:2:74989:171646,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc3c(ccn3C)c2)ccc1OC,VVABEFDYKIOCPD-UHFFFAOYSA-N
rxn:2:167596:131807,Cc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2cccc(-c3cn[nH]c3)c2)cc1C,LTFJZTRNLIXCAE-UHFFFAOYSA-N
rxn:2:73954:148145,COc1ccnc(OC)c1-c1ccc2c(c1)C(Nc1nccn3c(CC4CC4)nnc13)CCC2,LZQQULFHKOEZHO-UHFFFAOYSA-N
rxn:2:125845:169236,COc1ccc2oc(-c3cc(C)c(C(C)Nc4n[nH]c(=O)c(=O)[nH]4)c(C)c3)cc2c1,ZZPRAFFSPRVQQF-UHFFFAOYSA-N
rxn:2:74989:101612,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OC(C)C,LOIJYHDPKMLHBJ-UHFFFAOYSA-N
rxn:2:87092:171550,CCn1c(NC2CCC(c3ccc(-c4cccc5c4OCO5)cc3)CC2)c(N=O)c(=O)n(CC)c1=O,KXBJNOZEMRCFRS-UHFFFAOYSA-N
rxn:2:138879:109290,Cc1nc2c(NC(C)c3ccc(CCC(C)C)o3)n[nH]c(=O)n2n1,FILWKKOEEDVSJA-UHFFFAOYSA-N
rxn:2:127759:163807,Cc1c(-c2ccc3c(c2)C(Nc2nnc4n2CCOCC4)CCO3)ccc2c1cnn2C,OGMOQUAODKIRQP-UHFFFAOYSA-N
rxn:2:151055:149951,COc1ccc2c(c1)c(-c1cc(NC3CCc4ccc(-c5ccc(=O)[nH]n5)cc43)no1)cn2C,IKTCMANTSRYYMZ-UHFFFAOYSA-N
rxn:2:128325:163807,CCCn1cnc2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5C)cc43)nccc21,CQVZBOAGRHLARF-UHFFFAOYSA-N
rxn:2:138879:111563,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OCC1CCOCC1,SLXMGZDUXYJEKG-UHFFFAOYSA-N
rxn:2:141733:170621,Cc1c(C2CCC2)n[nH]c1NC1CCCc2ccc3cc4ccccc4cc3c21,BHNQSTHSMUNKMN-UHFFFAOYSA-N
rxn:2:73954:155935,Cc1cnc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CCC3)c(C)c1,FLWLXAWNWRUZQR-UHFFFAOYSA-N
rxn:2:138879:155617,Cc1nc2c(NC(C)c3cccc(-c4cnn(Cc5cccnc5)c4)n3)n[nH]c(=O)n2n1,GSTMBDKDLSEBLJ-UHFFFAOYSA-N
rxn:2:153842:80124,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cccnc2)C(C)(C)C)cc1,CIGIASDNCKDHKH-UHFFFAOYSA-N
rxn:2:91355:143514,CCCn1nnnc1-c1ccncc1NC(C)c1ncc(-c2ccc3nn(C)cc3c2)cc1OC,XAFTWBVNIQGMGB-UHFFFAOYSA-N
rxn:2:83611:149514,COc1ccc(-c2ccc3c(c2)CCC(NCc2n[nH]c(=O)n2C2CC2)C3)cc1C,CTNJIBTWHZPEGR-UHFFFAOYSA-N
rxn:2:87213:150651,CCc1c(C(C)CC)n[nH]c1NC1CCc2ccc(-c3cnn(C)c3)cc21,LLVARRAAIIPFMH-UHFFFAOYSA-N
rxn:2:139863:172994,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCc2ccc(-c3cccc4[nH]ccc34)cc21,JMINEBVEPTUFFV-UHFFFAOYSA-N
rxn:2:89356:149393,Cc1c(C(C)Nc2cccnc2-c2nnnn2CC(C)C)oc2c(C)cccc12,KOSMURSYZIOOBO-UHFFFAOYSA-N
rxn:2:69549:172707,CCc1c(C(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3cccc4ncoc34)cc21,DQWHJNNQGROBLJ-UHFFFAOYSA-N
rxn:2:74989:144003,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc3c(c2)ncn3C)ccc1OC,CCNHAYQBGCIIAN-UHFFFAOYSA-N
rxn:2:130301:81380,CC(C)(C)c1ccnc2nc(NC(c3cn[nH]c3)C(C)(C)C)ccc12,SSXGCMKZKOSGMC-UHFFFAOYSA-N
rxn:2:93206:164469,Cc1ccc2nncc(NC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)c(C)c3)c2c1,HYJREXSNSJKVQV-UHFFFAOYSA-N
rxn:2:138879:144816,CCCCn1cc(-c2cc3c(cc2C)CCC3Nc2n[nH]c(=O)n3nc(C)nc23)cn1,SSIGKQXEHHAECA-UHFFFAOYSA-N
rxn:2:125298:108104,COc1cc(C)c(C)cc1C(Nc1cccn2c(C3CCC3)nnc12)C(C)(C)C,GHDUBNDBVSPHLW-UHFFFAOYSA-N
rxn:2:138879:160232,Cc1nc2c(NC(C)c3cc(C)c4cccc(C(C)C)c4n3)n[nH]c(=O)n2n1,AWTNMBGNOFOVJV-UHFFFAOYSA-N
rxn:2:147486:101429,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cccc(OC2CCC2)c1,CGPORBJHRRRACQ-UHFFFAOYSA-N
rxn:2:68063:160204,CCn1c(NC(C)c2c(-c3ccccc3)c3ccc(C)cc3[nH]c2=O)n[nH]c1=O,MJKVDNHBZJOOPP-UHFFFAOYSA-N
rxn:2:88719:152556,Cc1c(C(C)C)n[nH]c1NC1COc2ccc(-c3ccc4[nH]ncc4c3C)cc21,IIDKKJCKVVYREZ-UHFFFAOYSA-N
rxn:2:147486:171280,CCC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)c1ccc(-c2ccc3c(c2)ncn3CC)cc1,SBWLCLUKKQTTEP-UHFFFAOYSA-N
rxn:2:135685:172256,CCn1nnnc1-c1ncccc1NC(C)c1oc2ccccc2c1-c1ccccc1,IMHLBCIUPCROJG-UHFFFAOYSA-N
rxn:2:157493:150513,Cc1ccc(C(C)Nc2ccc3c(c2)-n2nnnc2C2(CCC2)O3)cc1-c1cnoc1C,DMVOIIGLSWLSBG-UHFFFAOYSA-N
rxn:2:151277:74175,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)c2ccc(C3CC3)cc2)cc1OC(C)C,IGWPIFVUIIYIAF-UHFFFAOYSA-N
rxn:2:167611:166647,COc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(OC)c(-c3ccc4conc4c3)c2)cc1C,VIKDTUUJRVIQLG-UHFFFAOYSA-N
rxn:2:157493:103768,Cc1cccc2c1C(C)CC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,OZVUCRXWWMHXIE-UHFFFAOYSA-N
rxn:2:87543:143340,CCCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc(OC)c(C)c2)n(C)c1C,ATIVOVFDDUDYSQ-UHFFFAOYSA-N
rxn:2:93644:139653,CC(Nc1cn[nH]n1)c1cccc2c1C(F)(F)OC2(F)F,AMROYFVODRKBKM-UHFFFAOYSA-N
rxn:2:138879:159548,CCn1cc(-c2cnc3[nH]cc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)c3c2)ccc1=O,KDSJPSZLDSAOND-UHFFFAOYSA-N
rxn:2:153842:76835,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCc3c(C4CC4)cccc32)cc1,CDEUJLIUKWNBRS-UHFFFAOYSA-N
rxn:2:93644:86475,CC(C)c1cc(C2CC2)cc(C(C)Nc2cn[nH]n2)c1,WUCFUGCKVPGQTH-UHFFFAOYSA-N
rxn:2:163140:164098,Cc1nc2[nH]c(=O)c(N=O)c(NC3CCc4cc(-c5ccc6oc(C)nc6c5)ccc4C3)n2n1,BYVBAQCWVRQVKB-UHFFFAOYSA-N
rxn:2:73954:150030,CCOc1ccc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CCO3)c(OC)c1,JCUCWZAIQBJDMD-UHFFFAOYSA-N
rxn:2:73951:172779,Cc1cc(-c2ccc(C(C)(C)C)cc2)ccc1C(C)Nc1cn[nH]c(=O)c1,UTXHEZRAEQRSON-UHFFFAOYSA-N
rxn:2:136355:136837,CCC(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1cccc(C2CC2)c1,BZTJHRIVNRCSAM-UHFFFAOYSA-N
rxn:2:153842:129042,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3ccccc3CCCC2C)cc1,ZKJAVTNFLFQSFK-UHFFFAOYSA-N
rxn:2:139863:144858,Cc1cccc2c1C(Nc1[nH]nc(C(C)C(C)C)c1C)c1ccccc1-2,GRPBYFJHSYPJNY-UHFFFAOYSA-N
rxn:2:115187:163807,CCCn1nnnc1-c1ccnc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)c1,GKPHMQLYIJIKPJ-UHFFFAOYSA-N
rxn:2:157363:132189,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3ccn(C)n3)cc2)cc1C,PBEQNRGRZXHOEV-UHFFFAOYSA-N
rxn:2:82294:164469,Cc1cc(C)c2nncc(NC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)c(C)c3)c2c1,RKBLARXBLBGYEQ-UHFFFAOYSA-N
rxn:2:73951:163433,CC(Nc1cn[nH]c(=O)c1)c1cccc(-c2ccc(Cn3cccn3)cc2)c1,KLRQCTJHOZBLPK-UHFFFAOYSA-N
rxn:2:157363:139886,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3ccco3)cc2)cc1C,VVEQYVHWZDJHKE-UHFFFAOYSA-N
rxn:2:153842:106755,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2nccc3ccccc23)cc1,DEAQGIWVSOTFSN-UHFFFAOYSA-N
rxn:2:138879:168982,Cc1nc2c(NC(C)c3ccc(-c4ccc5oc(C)nc5c4)cc3C)n[nH]c(=O)n2n1,DUNQZYWQHQTCHR-UHFFFAOYSA-N
rxn:2:138879:157219,Cc1nc2c(NC(C)c3ccc(-c4cnn(Cc5ccccc5)c4)cc3)n[nH]c(=O)n2n1,RJTTZCPJHCASFZ-UHFFFAOYSA-N
rxn:2:139863:77095,Cc1c(C(C)C(C)C)n[nH]c1NC1CCc2ccc3c(c21)CCCC3,LKXGLLYGRMEQOY-UHFFFAOYSA-N
rxn:2:74989:68469,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(C)c1OCCOC,CRAKYTLIPMKBMY-UHFFFAOYSA-N
rxn:2:143829:155975,COc1cc(Cn2[nH]c(=O)cc2NC(c2ccc3c(c2)nc(C(C)(C)C)n3C)C2CC2)ccc1C,FIMWBBBBAIZFFI-UHFFFAOYSA-N
rxn:3:60338:2123:140246,CCc1cccc(C(C)CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,KVJIMBVAVZHWMD-UHFFFAOYSA-N
rxn:3:50803:8716:123231,Cc1ccccc1C1CC1CCNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,NQEIBRJNNFKRKJ-UHFFFAOYSA-N
rxn:3:60338:709:84267,CC=Cc1cn(-c2cc(C(=O)N[C@H](c3ccc4c(c3)OCO4)C(C)CC)ccc2C(F)(F)F)nn1,RXMBGXLHAWLNNO-GMTBNIFVSA-N
rxn:3:50803:7012:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(Cn4nccn4)nn3)cc2)CC1,SOUAGIRMOVSGPY-UHFFFAOYSA-N
rxn:3:60338:39496:121878,O=C(N[C@@H]1CC[C@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,WBPADVCEXVSMRB-XWCYNJGWSA-N
rxn:3:50803:23188:72135,CC(Cc1ccc2ccoc2c1)NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,UVGMYHZCMQGPAE-UHFFFAOYSA-N
rxn:3:50803:23186:112550,CC1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)CCCc2ccccc21,UZBXZMZXUFRJQH-BODDRMQBSA-N
rxn:3:50803:23188:140179,CC(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C(C)(C)C,OHZXAAOWJFCYJX-UHFFFAOYSA-N
rxn:3:44848:39535:88237,Cc1cc(C#CCCn2cc(C3(C4CC4)CC3)nn2)cnc1C(=O)NOC1CC1,ALOLFHANLHVJRY-UHFFFAOYSA-N
rxn:3:60338:32416:77276,CC(C)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccco1,NHSHMDDWOAEFPH-UHFFFAOYSA-N
rxn:3:60338:32621:84859,Cc1ccccc1COC(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,JPCASINUJTZPOR-WHCXFUJUSA-N
rxn:3:56855:3396:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nccn3C(C)C)nn2)c(C(F)(F)F)c1,GFCBXLDLORGHFZ-UHFFFAOYSA-N
rxn:3:60582:38333:114617,C=CC[C@H](C(=O)NCC(F)(C1CC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,YKZDXUAZKQVZCA-LJQANCHMSA-N
rxn:3:60338:39496:82657,CCCOc1ccc(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c(C)c1,RZEMBHOYYCMDRU-UHFFFAOYSA-N
rxn:3:60338:32622:140625,O=C(NCc1cccc2c1CCC2)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,YMRVYOBPABUXBL-KRWDZBQOSA-N
rxn:3:49156:38272:129676,COCC(C(=O)N[C@@H]1CCC[C@H]1C(C)C)n1cc(-c2cc(F)c(F)c(F)c2)nn1,DJJXPQGUPTWXGZ-NHSXVPOTSA-N
rxn:3:50803:12191:69040,CCc1cccc(C)c1CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,BLPOFBBTFHPGSC-RBBKRZOGSA-N
rxn:3:59820:15582:142033,CCC(C)n1cc(-c2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)c(CC2CCC2)n1,CLWBHOULVSYQQF-UHFFFAOYSA-N
rxn:3:50803:23188:74330,N#CC1(Cc2cn(-c3ccc(C(=O)NCCC#Cc4ccc5occc5c4)cc3)nn2)CC(F)(F)C1,RQGZPVTUAOEQNL-UHFFFAOYSA-N
rxn:3:50803:23188:102139,CC1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,LJOFPSPDWNZWHF-UHFFFAOYSA-N
rxn:3:60338:709:131980,CC=Cc1cn(-c2cc(C(=O)NCC3(c4ccccc4C)CC3)ccc2C(F)(F)F)nn1,JNDKSQPYZZRSRP-UHFFFAOYSA-N
rxn:3:60338:32621:140246,CCc1cccc(C(C)CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,KVJIMBVAVZHWMD-LRTDYKAYSA-N
rxn:3:60338:1728:71197,O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1,GMLVNGKRXZWVFV-QUCCMNQESA-N
rxn:3:50803:12191:166504,O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,MWXAYUPZQYNZHB-IZZNHLLZSA-N
rxn:3:50803:39389:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(Cn4cncn4)nn3)cc2)CC1,ZZQZUPGTLVIIJZ-UHFFFAOYSA-N
rxn:3:60338:3205:121200,CC(CC1CCCCC1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,JZFNUWKYZTXWHX-UHFFFAOYSA-N
rxn:3:59820:12191:131653,O=C(NC(c1ccc(C2CCC2)cc1)C1CCC1)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,XPGHPQROQIUZQN-VEPNZUSMSA-N
rxn:3:50803:12191:81773,C[C@H](NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)C1(c2ccccc2)CC1,MIABYTPZKVPXIY-BULFRSBZSA-N
rxn:3:60338:32622:116455,CCCCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccco1,URCFKJWWDSHMTO-ATNAJCNCSA-N
rxn:3:49156:38372:105551,COCC(C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccccc2F)nn1,DKQLRQUWKIIRCK-UHFFFAOYSA-N
rxn:3:60338:710:121691,CCOc1ccc(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC(C)CC)nn3)c2)c(C)c1,RRTHGSCTBCOVNZ-UHFFFAOYSA-N
rxn:3:50803:23188:132387,CC(Cc1ccc2occc2c1)NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,MVPNLZHHCHNJTC-UHFFFAOYSA-N
rxn:3:60338:32622:140246,CCc1cccc(C(C)CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,KVJIMBVAVZHWMD-CVMIBEPCSA-N
rxn:3:47746:31525:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4cnccc4CC)nn3)c(F)cc2c1=O,WBEOHEDTPCWJKE-UHFFFAOYSA-N
rxn:3:60338:927:118365,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NCC(c3ccccc3)C3CC3)ccc2C(F)(F)F)nn1,KIYBSKVNRHJDJF-UHFFFAOYSA-N
rxn:3:59820:2758:83107,COc1cc2c(cc1C)OCC[C@@H]2NC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,OFYRCXDMPAVENN-SFHVURJKSA-N
rxn:3:52746:12229:69194,Cc1cc(C(=O)N[C@@H](C)C2(c3ccccc3)CCCC2)ccc1C1CC1CCn1cc(C23CC(C2)C3)nn1,PHIRDWBJKGMADP-VGBKDQKPSA-N
rxn:3:50803:12191:102718,CC(C)(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)Cc1ccccc1,HLHRRJYDTNECDH-FCHUYYIVSA-N
rxn:3:60582:2607:91964,C=CC[C@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2cccc(C=C)c2)nn1,LJKJPEATCPMWCV-DNVCBOLYSA-N
rxn:3:60338:32622:125780,Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)C2CCCC2)cc1,PILZNIKRXXZISD-BWDMCYIDSA-N
rxn:3:60338:2123:82381,COc1ccc([C@@H](C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)cc1OC,RQZFYKQEGIKIRL-BUSXIPJBSA-N
rxn:5:195924:223456:228109,CCc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc(C#N)n1,DJHMBEIUIJYOJB-UHFFFAOYSA-N
rxn:5:194946:223248:227447,N#Cc1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1-c1c(F)ccc(C2CC2)c1F,SCVQUYVULIDAFY-UHFFFAOYSA-N
rxn:5:190719:223456:226136,Cc1cc(C#N)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OCc2nc3ccccc3o2)cc1C1CC1,OIHSIEQTOXISJQ-UHFFFAOYSA-N
rxn:5:198685:228029:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2cn(C)nc2c1,ROLGUHBXDGPLFS-UHFFFAOYSA-N
rxn:5:182816:227034:223456,N#Cc1cccc(C2CC2)c1-c1cccc2c(-c3ccc(=O)[nH]n3)cccc12,VXLWQFQDXQCEQR-UHFFFAOYSA-N
rxn:5:181413:226351:223456,COc1c(C)cc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(F)c(OC(C)C)c1,FIGRNROJIFSMIO-UHFFFAOYSA-N
rxn:5:182891:223324:227561,COc1cc(F)c(C2CCc3c(-c4cc(C)c5cn[nH]c5c4)cccc32)cc1OC,AEBGAMGMVVXKDC-UHFFFAOYSA-N
rxn:5:194936:223456:227534,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)cc(OCC)cc1F,WRNRJKCJPRKPCM-UHFFFAOYSA-N
rxn:5:196920:223233:228757,COc1cnc(C)cc1-c1ccc(-n2c(C)ccc2C)c(-c2ccc(-c3ccn[nH]3)cc2)c1,UJGQSUYYHKQWOL-UHFFFAOYSA-N
rxn:5:181957:223206:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3ccc(C#N)cc3[nH]2)cc1,IEKGYGDLLKPMDU-UHFFFAOYSA-N
rxn:5:181957:228824:223456,Cc1cc(F)c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c(F)c1,RHTCUPVLJVXBBA-UHFFFAOYSA-N
rxn:5:194950:226917:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)cc(C(C)(C)C)c1,UDERSERNBOVOEL-UHFFFAOYSA-N
rxn:5:182891:223456:222994,O=c1ccc(-c2cccc3c2CCC3c2cccc(N3CCC(O)CC3)c2)n[nH]1,WEYLXUVRAZVFBO-UHFFFAOYSA-N
rxn:5:180876:223456:228018,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(C2CC2)c1,ZPIMIGQXZWZLDT-UHFFFAOYSA-N
rxn:5:195924:223456:229057,O=c1ccc(-c2cc(-c3cnn(C4CC4)c3)c(-c3ccoc3)cn2)n[nH]1,DCYKDKNRFUAZNG-UHFFFAOYSA-N
rxn:5:198750:227832:223456,Cc1cc(C2CC2)ccc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,FUBLBEHDZLKVCK-UHFFFAOYSA-N
rxn:5:195088:223248:227821,CCc1c(C)cc(C)cc1-c1cc([N+](=O)[O-])ccc1-c1cnc2[nH]c(=O)ccc2c1,DRSLVOAIDXLRDB-UHFFFAOYSA-N
rxn:5:198685:228131:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(F)cc(CC#N)c1,COGJCXQLCMBHCS-UHFFFAOYSA-N
rxn:5:195464:226134:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2cc(C#N)cc(C3CC3)c2C)c1,FZCQOUJBVVNAOP-UHFFFAOYSA-N
rxn:5:195525:223335:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1c(F)ccc2[nH]ccc12,OJLYXGPVGZWRQH-UHFFFAOYSA-N
rxn:5:178616:226676:226744,CCc1cc(-c2oc(C(=O)OC)cc2-c2ccc(-n3cccn3)cc2F)cnc1C(F)(F)F,JLLGTPYSHRDXRV-UHFFFAOYSA-N
rxn:5:194934:227108:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2CCC2)ccc1F,OXYRENUMGBMIAR-UHFFFAOYSA-N
rxn:5:198237:223456:226149,COc1ccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C)cc1C(C)(C)C,SPBRKCNQEDFBHK-UHFFFAOYSA-N
rxn:5:195790:223456:229057,O=c1ccc(-c2cc(C3CC3)c(-c3cnn(C4CC4)c3)cn2)n[nH]1,DXJQVYYQIQJYLX-UHFFFAOYSA-N
rxn:5:198685:222416:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2[nH]c(=O)[nH]c2c1,XPWKMGUXNRTIHF-UHFFFAOYSA-N
rxn:5:198280:226854:227159,COc1ccc(F)c(-c2cc(-c3ccc(C)c4nccnc34)cnc2C)c1[N+](=O)[O-],SYWRFDZCDVEXRH-UHFFFAOYSA-N
rxn:5:182816:223324:226077,COc1ccc2ccccc2c1-c1cccc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,PGOXKGYOCFDPHZ-UHFFFAOYSA-N
rxn:5:198685:226134:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cc(C#N)cc(C2CC2)c1C,UYOWNDAQZFDWAH-UHFFFAOYSA-N
rxn:5:194936:223456:227026,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C#N)c(C2CC2)c1,KLHQNWPUJVDCGI-UHFFFAOYSA-N
rxn:5:182891:227078:223324,COc1ccc(C2CC2)c(-c2cccc3c2CCC3c2cc(C)c3cn[nH]c3c2)c1,XKBTXUSQDMDTSM-UHFFFAOYSA-N
rxn:5:198670:223329:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3c(C)ccc4cn[nH]c34)cncc12,HUGZQLDVIJKNTF-UHFFFAOYSA-N
rxn:5:197408:227036:223456,COc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CC4)ccc3C#N)c2c1,XPWMQVBJEMNRDU-UHFFFAOYSA-N
rxn:5:178616:226181:229126,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cnc(C)cc2F)o1,CVAYKEHMKSNDJL-UHFFFAOYSA-N
rxn:5:194934:227978:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C(C)C)ccc1F,TTZKAHDCSPPHQU-UHFFFAOYSA-N
rxn:5:182499:223461:226710,Cc1ccc(-c2ccc(F)c([Si](C)(C)C)c2F)cc1-c1cn[nH]c1C,OFBJCXSQEOBRDK-UHFFFAOYSA-N
rxn:5:198474:223234:227115,Cc1cc(-c2cc(-c3ccc(-c4ncc[nH]4)cc3)cc3ocnc23)c(F)cc1C1CC1,QJGWYOHMHHYDQD-UHFFFAOYSA-N
rxn:5:198919:228104:223456,Cc1cc(-c2ccc(=O)[nH]n2)cc2cc(-c3c(C#N)cccc3C#N)[nH]c12,VEIBWRABQDSJJC-UHFFFAOYSA-N
rxn:5:198418:223456:227447,O=c1ccc(-c2cccc3c(-c4c(F)ccc(C5CC5)c4F)noc23)n[nH]1,MYEKPGWTIZCZFO-UHFFFAOYSA-N
rxn:4:181865:223323,Cc1cc2cn[nH]c2cc1-c1ccc([Si](C)(C)C)c(F)c1Cl,NMZCKGYRXMGFNM-UHFFFAOYSA-N
rxn:4:220564:226457,O=[N+]([O-])c1nc(-c2ccc(C3CCOC3)c(F)c2)n[nH]1,QNAJINZECGMJBJ-UHFFFAOYSA-N
rxn:4:199231:226340,Cc1cc2c(c(-c3cc(C#N)cc(C4CC4)c3Cl)c1)N(C)C(=O)C2=O,HWEYANWNPIPXPQ-UHFFFAOYSA-N
rxn:4:190646:225680,CCOC(=O)c1cnc2c(-c3cc(Cl)cc(-c4ccccn4)c3)cccc2c1Cl,SMQGSVJSADAOHF-UHFFFAOYSA-N
rxn:4:218450:226043,COc1c(F)cc(Cl)c(-c2c(C)nc3c(Cl)[nH]cnc2-3)c1[N+](=O)[O-],UZNMWPDQFCWNPV-UHFFFAOYSA-N
rxn:4:220686:228724,N#Cc1ccc(-c2ccc(-c3nn[nH]n3)cc2Cl)c(Cl)c1,NFRUJFYUDCFLOL-UHFFFAOYSA-N
rxn:4:201535:222400,CCOc1cnn(Cc2cc(F)cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)c2)c1,RMUANIMYVNJMLK-UHFFFAOYSA-N
rxn:4:195160:226461,CC(=O)n1ccc2c(-c3cc(F)cc([N+](=O)[O-])c3Cl)cncc21,JHIOFDSVFIWWBN-UHFFFAOYSA-N
rxn:4:186115:229151,CC(F)(F)COc1ccc([N+](=O)[O-])cc1-c1cnc(C#N)cn1,LMDHDBLVULWJQM-UHFFFAOYSA-N
rxn:4:194171:224368,CN(C(=O)OC(C)(C)C)c1cc(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)cnc1Cl,ZARZDNYRESWKSF-UHFFFAOYSA-N
rxn:4:216432:225883,Cc1nc(-c2cnc(C3CCOCC3)c(Cl)c2)[nH]c1[N+](=O)[O-],MDMQUXDCIFMZHC-UHFFFAOYSA-N
rxn:4:217356:228634,Cc1cc(Cl)cc(C)c1-c1cc(Cl)cn2c([N+](=O)[O-])cnc12,AXBUROARJBLIGJ-UHFFFAOYSA-N
rxn:4:220871:226336,Cc1nn2cc(C#N)cnc2c1-c1cc(C#N)c(C2CC2)cc1Cl,ALWGHFIFBOSGMF-UHFFFAOYSA-N
rxn:4:211535:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cc(Cl)c3cncn3c2)c1F,AKGDBTTZROXPNC-UHFFFAOYSA-N
rxn:4:214418:228402,CCOC(=O)c1cnc(-c2ccc(Cl)c(OC)c2F)nn1,ISDBULKWNARCGL-UHFFFAOYSA-N
rxn:4:211540:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cn3cncc3cc2Cl)c1F,OUZNXBGPHFNUKN-UHFFFAOYSA-N
rxn:4:211540:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cn3cncc3cc2Cl)c1Cl,ABWWDCOPWXDECM-UHFFFAOYSA-N
rxn:4:216052:227111,COC(=O)c1cc(-c2c(C)cc(C3CC3)cc2Cl)n2ncnc(Cl)c12,QLMRPWRVDPQACM-UHFFFAOYSA-N
rxn:4:181865:223432,C[Si](C)(C)c1ccc(-c2cccc3nn[nH]c23)c(Cl)c1F,HXQASIZQNZTOPB-UHFFFAOYSA-N
rxn:4:217356:225937,CC(C)c1cnc(C(F)(F)F)cc1-c1cc(Cl)cn2c([N+](=O)[O-])cnc12,CUVLCDDKOAGCBL-UHFFFAOYSA-N
rxn:4:221002:223479,c1ccc(-c2cc(-c3ccc(-c4nccc5[nH]nnc45)cc3)cc(-c3ccccn3)n2)nc1,IGQQVLHMQABPQQ-UHFFFAOYSA-N
rxn:4:191694:226923,Cc1cc(C2CC2)c(C)cc1-c1ccc(CON)cc1Cl,IHONFRFAHDLNSW-UHFFFAOYSA-N
rxn:4:211535:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(Cl)c3cncn3c2)c(F)c1Cl,HCZINYQRXWNKQQ-UHFFFAOYSA-N
rxn:4:211535:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc(Cl)c3cncn3c2)c1Cl,UFORONZZSRYCJL-UHFFFAOYSA-N
rxn:4:181867:223386,C[Si](C)(C)c1ccc(-c2cc(/C=N/O)ccc2Cl)c(F)c1F,ODKHDXHASLYDAK-AWQFTUOYSA-N
rxn:4:215473:225116,CCCCOc1c(F)c(C)cc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)c1F,NUDTXFSPODOOQT-UHFFFAOYSA-N
rxn:4:211572:222469,COc1ccc(CNC(=O)c2ccc(-c3ncc(F)c4cc[nH]c34)cc2)cc1,KNNKIVKLHCXVQM-UHFFFAOYSA-N
rxn:4:181867:223385,C[Si](C)(C)c1ccc(-c2cc(C=NO)ccc2Cl)c(F)c1F,ODKHDXHASLYDAK-UHFFFAOYSA-N
rxn:4:181406:226135,COc1ccc(-c2cc(C3CC3)c(C#N)cc2C)c(Cl)c1C,UFEQRJQUROXQSE-UHFFFAOYSA-N
rxn:4:195166:227809,CCCCc1ccc(-c2cc(Cl)cc(F)c2[N+](=O)[O-])cc1,BRFAGYCVMLKHJM-UHFFFAOYSA-N
rxn:4:197511:224368,CCN1C(=O)C(=O)c2cc(-c3cnc(Cl)c(N(C)C(=O)OC(C)(C)C)c3)ccc21,CYKJLPAQFRSLBP-UHFFFAOYSA-N
rxn:2:153842:129023,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccc3c(c2)CC3)cc1,MQUDHMYJPRVMQF-UHFFFAOYSA-N
rxn:2:74989:144961,CCCn1nnnc1-c1ncccc1NC(C)c1c(OC)cccc1-c1cccc2cn[nH]c12,PLQGHIHWXIUJRZ-UHFFFAOYSA-N
rxn:2:153842:125129,COc1cc(C)c(C)cc1C(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C1CC1,ZRKFROVYJWPWQD-UHFFFAOYSA-N
rxn:2:157668:100079,COc1cnc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)c(C)c1,UVDQNLHHMYTLCK-UHFFFAOYSA-N
rxn:2:157493:129612,CCOC(C)C(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)c1ccccc1,IGAVWWVHZWMREL-UHFFFAOYSA-N
rxn:2:83729:163807,CCn1nnc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)c1C,LPKZOJRLGCHOCM-UHFFFAOYSA-N
rxn:2:138879:169123,CCCOc1c(C)cc(-c2cccc(C(C)Nc3n[nH]c(=O)n4nc(C)nc34)c2C)cc1C,MBYYSNQSUKSYOB-UHFFFAOYSA-N
rxn:2:154223:166995,CCc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(-c3cnn(CC(C)C)c3)cc2)cc1,GEVABAQJUKIXPE-UHFFFAOYSA-N
rxn:2:135685:145849,CCn1nnnc1-c1ncccc1NC(C)c1ccc2c(c1)c1ccccc1n2C,MIHYYGISJXDWPL-UHFFFAOYSA-N
rxn:2:76605:103752,CCC(C)Cc1nnc2c(NC(c3cc(C)cc(C)c3)C3(C)CC3)nccn12,OOOIPWKMPXTCAG-UHFFFAOYSA-N
rxn:2:88719:142228,COc1ccc2c(c1C)C(Nc1[nH]nc(C(C)C)c1C)CCC2,QTEBMDJDAPAALW-UHFFFAOYSA-N
rxn:2:72417:130381,CCn1nnnc1-c1ccncc1NC(C)c1cc(C)c2c(c1C)CCCCO2,ARGUWFVVBBWEOC-UHFFFAOYSA-N
rxn:2:68063:72426,CCn1c(NC2CCC(CN(C)c3ccc(C)c(C)c3C)CC2)n[nH]c1=O,UYXVJVSDQMWEPG-UHFFFAOYSA-N
rxn:2:147486:95801,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2cc[nH]c2)c(C)c1,GVGKXDXKTHJZHY-UHFFFAOYSA-N
rxn:2:135685:79474,CCn1nnnc1-c1ncccc1NC(C)c1ccccc1OC(C)C,KBTZHOMQYOHCMI-UHFFFAOYSA-N
rxn:2:68063:163889,CCn1c(NC(C)c2c(-c3ccccc3)c3cc(C)ccc3n(C)c2=O)n[nH]c1=O,BLWALKSCOSYWHB-UHFFFAOYSA-N
rxn:2:168257:156089,CCc1c(C2CC2)nn2c(NC3CCc4ccc(-c5ccc6nc(C)cn6n5)cc43)ncnc12,DRFDCCNVTWSMDM-UHFFFAOYSA-N
rxn:2:91526:170463,CCCCn1nnnc1NC(C)c1c(C)c(C)c2c(c1C)CCC2(C)C,VLABZIMKBUDPOZ-UHFFFAOYSA-N
rxn:2:76489:150714,COc1ccc(-c2cncc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)nn3C)c2)c(OC)c1OC,OHRWHJCGVIVRBT-UHFFFAOYSA-N
rxn:2:157668:87289,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(N3CCCCC3)cc2)cc1C,IPNGAUAHLPXENV-UHFFFAOYSA-N
rxn:2:113864:164537,CC(Nc1ccccc1-c1nnnn1C1CC1)c1cn(C)c2nccc(C(C)(C)C)c12,XMNCMNVSQWVFPJ-UHFFFAOYSA-N
rxn:2:157493:164497,COc1cc(-c2ccc(C(C)Nc3ccc4c(c3)-n3nnnc3C3(CCC3)O4)cc2C)c(OC)nn1,BACXYBICDDMXJZ-UHFFFAOYSA-N
rxn:2:139863:140797,COc1cccc2c1C(Nc1[nH]nc(C(C)C(C)C)c1C)CCC2,JXVLMULDGBZTOF-UHFFFAOYSA-N
rxn:2:73739:163807,Cc1c(-c2ccc3c(c2)C(Nc2noc4c2CCCCC4)CCO3)ccc2c1cnn2C,TTZRQSGRSSOXEA-UHFFFAOYSA-N
rxn:2:76489:170818,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1ccc(-c2ccc3c(c2)ncn3CC)cc1C,ZGYVYMDLTOIVPQ-UHFFFAOYSA-N
rxn:2:104429:162371,COc1ccc(C(C)Nc2cc(=O)nc(C3CC3)[nH]2)cc1-c1cn[nH]c1C(C)C,JEDZIFFZDWLXDY-UHFFFAOYSA-N
rxn:2:135685:162091,CCn1nnnc1-c1ncccc1NC1c2ccccc2-c2ccc(-c3cc[nH]c3)cc21,OBQKVSADBWXTLE-UHFFFAOYSA-N
rxn:2:153796:102564,CCc1cc(C(F)(F)c2nnn[nH]2)ccc1NC(c1cn[nH]c1)C1CC1,KVVCBPJGHCUFTO-UHFFFAOYSA-N
rxn:2:68063:169731,CCCOc1ccccc1-c1cc(C)cc2c1OCCC2Nc1n[nH]c(=O)n1CC,WEBKLSNBPVAMEB-UHFFFAOYSA-N
rxn:2:151339:129044,CCOc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(N3CCCC3)cc2)cc1C,JOVKMKYZXZYUDG-UHFFFAOYSA-N
rxn:2:157430:161210,O=Nc1c(NC2CCc3cc(-c4cnc5[nH]ccc5c4)ccc3C2)n(Cc2ccco2)c(=O)[nH]c1=O,QERPZOHTIFRLFX-UHFFFAOYSA-N
rxn:2:138879:142286,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1ccn2ncnc2c1,FLUWZKSVMQRLOL-UHFFFAOYSA-N
rxn:2:143829:124368,COc1cc(Cn2[nH]c(=O)cc2NC(c2ccc(C3CC3)cc2)C2CC2)ccc1C,YXIWMNRPZIMENS-UHFFFAOYSA-N
rxn:2:148549:91936,CCC(Nc1cc(C)c(C(F)(F)c2nnn[nH]2)cc1C)c1cc[nH]n1,MYRUSCIHOHJNGZ-UHFFFAOYSA-N
rxn:2:138879:107281,CCCOc1c(C)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,NASIZUIZKYWEIN-UHFFFAOYSA-N
rxn:2:91355:171788,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3cc4cc[nH]c4cc3C)cc21,YSWODVSODVFLCM-UHFFFAOYSA-N
rxn:2:153842:85918,Cc1cccc(C2CCCC(Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)C2)c1,FIYCGOBIFFTRGZ-UHFFFAOYSA-N
rxn:2:76605:100649,CCC(C)Cc1nnc2c(NC(c3cccc(C)c3)C(C)(C)CC)nccn12,ANIZWCQUIYBATM-UHFFFAOYSA-N
rxn:2:76489:171370,COc1ccc(-c2ccc(C(Nc3cc(-c4ccc(=O)[nH]n4)nn3C)C(C)C)cc2)c(OC)c1C,DLEPBOACJDXXQK-UHFFFAOYSA-N
rxn:2:89356:101223,CCc1c(C(C)Nc2cccnc2-c2nnnn2CC(C)C)oc2ccccc12,AARGPHVKNBQTJB-UHFFFAOYSA-N
rxn:2:157493:91616,c1ccc2c(c1)CCC1(CC1)C2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,DGOPBCFAJVNRRT-UHFFFAOYSA-N
rxn:2:97817:66477,CCc1cccc2c1C(Nc1n[nH]c(C(C)CC)c1C)CCC2,KZKOPTBLUXUSQV-UHFFFAOYSA-N
rxn:2:157493:69061,COc1ccccc1[C@H]1CCC(Nc2ccc3c(c2)-n2nnnc2C2(CCC2)O3)C1,DPCWSLBXEMRASH-VYRBHSGPSA-N
rxn:2:150947:142262,Cc1cc(C(C)Nc2cccc3c2ccn2cnnc32)ccc1-c1cc(=O)[nH]c2ccccc12,KHBKCYNGHOSICD-UHFFFAOYSA-N
rxn:2:82562:109244,Cc1c(NC(c2cn[nH]c2)C(C)C)cccc1C1CC1,YYOMWVYNYNQURP-UHFFFAOYSA-N
rxn:2:138879:171908,Cc1ccc(-c2ccnn2CCC(C)C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c1,XCYOJBIQIPWWDW-UHFFFAOYSA-N
rxn:2:148549:74804,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC1CCC2(CC1)CC2,NGNXVPCUTIIMII-UHFFFAOYSA-N
rxn:2:134870:113119,CCc1c(C2CC3CCC2C3)n[nH]c1NC1c2c(C)ccc(C)c2CC1C,BMZPCFGPQCYWNT-UHFFFAOYSA-N
rxn:2:92233:149417,CCc1c(C(C)C)n[nH]c1NC1CCOc2ccc(-c3ccc4c(cnn4C)c3)cc21,VQWIXYLUCGZHTL-UHFFFAOYSA-N
rxn:2:138879:140270,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,ZAEMWHVRDSDVIU-UHFFFAOYSA-N
rxn:2:74989:156578,CCCn1nnnc1-c1ncccc1NC1COc2ccc(-c3ccc4c(cnn4CC)c3)cc21,YBBRIOJYGOBNSU-UHFFFAOYSA-N
rxn:2:74533:166509,COc1cccc(-c2cnc(C(C)Nc3cccc4cn[nH]c(=O)c34)nc2)c1C,NUZVEKMYWCVOFV-UHFFFAOYSA-N
rxn:2:83729:171527,CCn1nnc(NC2CCCc3ccc(-c4cc(C)c5nc[nH]c5c4)cc32)c1C,ZQSITFMVKSEZPE-UHFFFAOYSA-N
rxn:2:139697:163490,COc1cccc2c(NC(C)c3cc(C)c4nc(C)cn4c3)cnnc12,PDACJKFCGWLBPZ-UHFFFAOYSA-N
rxn:2:87543:144003,CCCn1nnnc1-c1cccnc1NC(C)c1cc(-c2ccc3c(c2)ncn3C)ccc1OC,WVPQEVCKFGPFES-UHFFFAOYSA-N
rxn:2:153842:122193,Cc1ccc2occ(C(C)Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)c2c1,RRRWKPOMIPJXDG-UHFFFAOYSA-N
rxn:2:143189:170389,COc1ccc(-c2cc(C(C)Nc3nc4c(ncn4N=O)c(=O)[nH]3)ccc2C)c(C)c1,ZSFZTYZSJGKMBW-UHFFFAOYSA-N
rxn:2:152191:90726,Cc1cc(C)c(Cn2[nH]c(=O)cc2NC(C)c2cc(-c3cc[nH]c3)ccn2)cc1C,SMEWWLSFAHVMEK-UHFFFAOYSA-N
rxn:2:68063:171235,CCn1c(NC(C)c2cc(-c3cc4c(OC)cccc4[nH]3)ccc2OC)n[nH]c1=O,DOOQKDJMXWLTMN-UHFFFAOYSA-N
rxn:2:74989:161617,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3c[nH]c4cnccc34)cc21,BLTXIEAYLVBVEB-UHFFFAOYSA-N
rxn:2:104429:169923,Cc1ccc(C(C)Nc2cc(=O)nc(C3CC3)[nH]2)cc1-c1cc2cn[nH]c2cc1C,QTOPLALEMFAVPN-UHFFFAOYSA-N
rxn:2:138879:118071,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(C2CC2)cc1,MQHNAKZAYCQRNV-UHFFFAOYSA-N
rxn:2:160626:145150,CC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cn1,GMRDIKVZTNFECI-UHFFFAOYSA-N
rxn:2:72417:152893,CCn1nnnc1-c1ccncc1NC(C)c1cn(-c2ccccc2)nc1[Si](C)(C)C,NJOKXZFOTZLBBD-UHFFFAOYSA-N
rxn:2:152878:150438,CCCn1c(=O)oc2cc(NC3CCCc4ccc(-c5cnn6cccnc56)cc43)ccc21,LITBFCUSAXCPEZ-UHFFFAOYSA-N
rxn:2:120516:167936,Cn1c(NC2CCc3cc(-c4ccc(OC5CC5)cc4)ccc3C2)c(N=O)c(=O)[nH]c1=O,PASYCWGZVVVQFI-UHFFFAOYSA-N
rxn:2:74989:97901,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1CC[Si](C)(C)C,RBONPJKYULNLOM-UHFFFAOYSA-N
rxn:2:128130:171527,CCc1c(NC2CCCc3ccc(-c4cc(C)c5nc[nH]c5c4)cc32)nnn1C(C)C,BPAJXWVQWNXAOH-UHFFFAOYSA-N
rxn:2:138879:92446,CCCCCC(Nc1n[nH]c(=O)n2nc(C)nc12)C(C)(C)C,VEXMKFXANVDYOB-UHFFFAOYSA-N
rxn:2:133969:163807,Cc1c(-c2ccc3c(c2)C(Nc2ccn(C4CCCC4)c(=O)n2)CCO3)ccc2c1cnn2C,GKLLMQGXSGXYMS-UHFFFAOYSA-N
rxn:2:109486:130039,CCc1cccc2c1CCC2Nc1ncc(C(F)(F)c2nnn[nH]2)cc1C,PGDJBHIIOMJMRA-UHFFFAOYSA-N
rxn:2:138879:167370,Cc1nc2c(NC(C)c3ccc(-c4cccc5nn(C)cc45)c(C)c3)n[nH]c(=O)n2n1,PGSZTUDALNOPDD-UHFFFAOYSA-N
rxn:2:92749:125572,CC1CCCC(Nc2nnn[nH]2)CC1,DPRNTYFVUZKJIL-UHFFFAOYSA-N
rxn:2:76493:163807,CCN1CCc2n[nH]c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5C)cc43)c2C1,LUZOAHXYLMHTBZ-UHFFFAOYSA-N
rxn:2:153842:113325,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3cccc(C)c3CC2C)cc1,YMCAANRLOHTBCM-UHFFFAOYSA-N
rxn:4:181461:226135,COc1ccc(-c2cc(C3CC3)c(C#N)cc2C)c(F)c1C,DCSLDTVXFNOKFA-UHFFFAOYSA-N
rxn:4:188596:229170,CCOc1c(-c2cnc(Cl)nc2C)cc(Cl)cc1[N+](=O)[O-],WUYDCEZWMWNDFB-UHFFFAOYSA-N
rxn:4:202930:227368,CCOC(=O)c1cnc(-c2ccc(Cl)c(OC3CC3)c2)nc1,INVTVOXXKVUNKB-UHFFFAOYSA-N
rxn:4:211540:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cn3cncc3cc2Cl)c1F,HAXKSTVPMOZKSE-UHFFFAOYSA-N
rxn:4:192144:227112,Cc1cc(CON)ccc1-c1cc(Cl)c(C2CC2)cc1C,HZHHPAMWQRIWFV-UHFFFAOYSA-N
rxn:4:200106:229193,CCOC(=O)c1ccc(-c2c(F)cncc2Cl)c(C#N)c1[N+](=O)[O-],VXJQSZANQFGTLH-UHFFFAOYSA-N
rxn:4:222255:223440,c1nc(N2CCC(COc3ccc4nnc(C5CC5)n4n3)C2)ncc1-c1ccc(C2CC2)[nH]1,ASLAFUFMEVWQJE-UHFFFAOYSA-N
rxn:4:191769:227518,COc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c(F)c1C#N,RGDFPHJHRGUICM-UHFFFAOYSA-N
rxn:4:186223:226327,CCOC(=O)c1cc(C#N)c(-c2ccc(C3(C#N)CC3)cc2Cl)cc1C,UWLYMASMULCLME-UHFFFAOYSA-N
rxn:4:176594:227794,CC(=O)COc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c(Cl)c1,UMEVLBSIUGSINN-UHFFFAOYSA-N
rxn:4:178817:228004,CC(=O)Oc1ccc(-c2ccc(C3CC3)c(Cl)c2)cc1Cl,XYGYSWYHPQHWON-UHFFFAOYSA-N
rxn:4:198665:222770,O=C(NC1CCCC1)c1ccc(-c2cc3ccc(Cl)cc3cn2)cc1Cl,TZAPZPPMDPJLMH-UHFFFAOYSA-N
rxn:4:201252:228912,COC(=O)c1c(C#N)ccc(-c2cnc(Cl)c(OC)c2)c1[N+](=O)[O-],NRSIXRFMGLQDDH-UHFFFAOYSA-N
rxn:4:186175:226340,COC(=O)Cc1cc(C)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1C#N,JVVSDMIEADZZIY-UHFFFAOYSA-N
rxn:4:220564:225176,O=[N+]([O-])c1nc(-c2ccc(CN3CCOCC3)c(Cl)c2)n[nH]1,MSABNXDLIQMZGI-UHFFFAOYSA-N
rxn:4:198914:226712,COCCOc1ccc(-c2cc(Cl)c3cc[nH]c3c2C)c(F)n1,XWLZLJUIYLBXGX-UHFFFAOYSA-N
rxn:4:203222:227118,Cc1c(-c2ccc(C(=O)ON3C(=O)CCC3=O)nc2)cc(Cl)cc1C1CC1,PBUCDZYANMUAAH-UHFFFAOYSA-N
rxn:4:188596:223449,CCOc1c(-c2cc(=O)[nH]cc2F)cc(Cl)cc1[N+](=O)[O-],WVHKKAORHBFPBX-UHFFFAOYSA-N
rxn:4:181865:223372,C[Si](C)(C)c1ccc(-c2ccc(Cl)c3cn[nH]c23)c(Cl)c1F,VWLLWRKVTLCHJM-UHFFFAOYSA-N
rxn:4:191769:228317,COC(=O)c1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)cn1,PTNVAYSERCRXOB-UHFFFAOYSA-N
rxn:4:218439:226710,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(F)c([Si](C)(C)C)c1F,PAQBMTFCLZLVLT-UHFFFAOYSA-N
rxn:4:174834:227324,CCOC(=O)C(=O)c1c(F)cc(-c2cnc(Cl)c(CC(C)C)c2)cc1F,FGTJPARFTHJOMB-UHFFFAOYSA-N
rxn:4:208768:224302,CC(C)c1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cn1,VMDSERLTWNUNKY-UHFFFAOYSA-N
rxn:4:191514:224304,COC(=O)c1nc(-c2c(F)ccc(O[Si](C)(C)C(C)(C)C)c2Cl)ccc1Cl,DXPCUOCZJMHPHL-UHFFFAOYSA-N
rxn:4:181865:227584,COc1cc(-c2ccc([Si](C)(C)C)c(F)c2Cl)cc(OC)c1Cl,BJHJUVWTGPGMGD-UHFFFAOYSA-N
rxn:4:182880:226043,COc1c(F)cc(Cl)c(-c2ccc3c(c2)C=CC(=O)C3=O)c1[N+](=O)[O-],REHGRYIQRWSOFA-UHFFFAOYSA-N
rxn:4:217622:227367,CCOc1cc(Cl)c(-c2cn(C3CC3)c3ncnc(Cl)c23)cc1C,ILKAYRUDVMGUBO-UHFFFAOYSA-N
rxn:4:217501:226493,COCCOc1ccc(-c2ccc3c(C#N)nn(C)c3c2)c(Cl)c1,IDCLIKUEEXVOTD-UHFFFAOYSA-N
rxn:4:218144:224493,CC(C)(C)[Si](C)(C)OCc1ccc(-c2cc(F)cc3nn[nH]c23)cc1,AGUCBEUTMQKIES-UHFFFAOYSA-N
rxn:4:211118:225206,Cc1cc(C2CC2)c(-c2nc[nH]c2Cl)cc1C(F)(F)F,KVRYUXFJMXDOPK-UHFFFAOYSA-N
rxn:4:221576:229045,Cc1cc(F)cc(-c2nc([N+](=O)[O-])nn2CC#N)c1,ZSFJSENJDFQWCY-UHFFFAOYSA-N
rxn:4:176594:228575,CC(=O)COc1ccc(-c2ccc(C#N)c(C)c2)c(Cl)c1,TWGQBFUQCVYTCP-UHFFFAOYSA-N
rxn:4:208010:225871,C#Cc1ccnc(-c2cccc(N3C(=O)C=CC3=O)c2)n1,OXYHFKDOCXWDMA-UHFFFAOYSA-N
rxn:4:190253:223366,CN(C(=O)c1ccc(-c2cc(Cl)c3cn[nH]c3c2)cc1)C1CCCCC1,MWSZDEULAWRZMX-UHFFFAOYSA-N
rxn:4:218144:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(F)cc3nn[nH]c23)c(F)c1Cl,JZKABDMZFMKWPZ-UHFFFAOYSA-N
rxn:4:192443:226144,C[Si](C)(C)C#Cc1ccc(-c2cc(F)c(Cn3ccoc3=O)c(F)c2)cc1,KFODGSSEBCQOLT-UHFFFAOYSA-N
rxn:3:60338:709:79627,CC=Cc1cn(-c2cc(C(=O)N[C@@H](C)c3c(C)cc(C)cc3C)ccc2C(F)(F)F)nn1,UQOKUHLFHCSCHZ-KRWDZBQOSA-N
rxn:3:60338:8803:77880,C=CCCc1cn(-c2cc(C(=O)N[C@@]3(C)C[C@@H]3c3ccccc3)ccc2C(F)(F)F)nn1,SKCCEBIEUDGZPC-OFNKIYASSA-N
rxn:3:50803:6549:81269,CCc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)cc1,YECNNMKKPXIBHD-UHFFFAOYSA-N
rxn:3:60338:2123:141358,Cc1ccc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCCCC2)o1,JTJWOTUNDOMMHR-JKSFWZLDSA-N
rxn:3:60338:32621:120047,CCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)CCO2,DJRMQXBWPZFHME-DVJQINSWSA-N
rxn:3:60338:709:81185,CC=Cc1cn(-c2cc(C(=O)N[C@H](C)c3c(C)cc(C)cc3C)ccc2C(F)(F)F)nn1,UQOKUHLFHCSCHZ-QGZVFWFLSA-N
rxn:3:50803:32416:131255,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC(C)(C)c4ccc5ccccc5c4)cc3)nn2)C1,CBFYICFVGOOXMC-UHFFFAOYSA-N
rxn:3:60338:32621:133504,O=C(Nc1c(C2CC2)ccc2c1CCC2)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,PDHTYMZUBCTPDE-GOSISDBHSA-N
rxn:3:59937:38411:79367,Cc1ccc(OCC(NC(=O)C23CCC(n4cc(C5(C)CC5)nn4)C2C3)C(C)(C)C)cc1,RDRCSGJZWIBQAL-UHFFFAOYSA-N
rxn:3:50803:23188:71573,CC(C)C1(C)CC1NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,WERYHBLJFIPVKR-UHFFFAOYSA-N
rxn:3:60580:38333:73941,C=CC[C@@H](C(=O)NC1(COC)CC1(C)C)n1cc(-c2cccc(F)c2)nn1,HTDNIAFETMLHIT-DIMJTDRSSA-N
rxn:3:50803:2758:115029,Cc1cccc(OC(C)CNC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)c1C,YUVXPZRUULWKRZ-UHFFFAOYSA-N
rxn:3:50803:808:102139,CC1(CNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)CC1c1ccccc1,MHOOUSGZBCLGJD-UHFFFAOYSA-N
rxn:3:60338:6155:69365,CCc1ccc(C(CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)cc1,YLOBAZFNVFFXMZ-UHFFFAOYSA-N
rxn:3:50803:23188:139449,C[C@@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCO2,PDEQZNJPXZWLBD-MRXNPFEDSA-N
rxn:3:60338:32622:93492,CC(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)CCO2,FZSSCUJFMWWOLI-AIBWNMTMSA-N
rxn:3:60340:2758:133507,Cc1ccccc1OC(C)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)c(C)c1,HSFQELDOFAECDA-UHFFFAOYSA-N
rxn:3:60338:6155:103565,Cn1nnc(-c2cn(-c3cc(C(=O)NC(CCC(C)(C)C)C4CCCC4)ccc3C(F)(F)F)nn2)n1,BPQMPNZQKSBUDB-UHFFFAOYSA-N
rxn:3:50803:23188:68390,CC(C)(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C1CC1,ZGJBQMMZYUKOAX-UHFFFAOYSA-N
rxn:3:60580:28655:124128,C=CC[C@@H](C(=O)NC1CC2CCCC1O2)n1cc(-c2cc(C(F)F)ccc2F)nn1,NWTQEWHNNBBJKW-RLOIONIXSA-N
rxn:3:60580:38890:75206,C=CC[C@@H](C(=O)N[C@@H](C)C1CC1(C)C)n1cc(-c2cccc(F)c2F)nn1,VYVKDQCWQBJNSX-XTIDWKMFSA-N
rxn:3:60338:1728:120972,O=C(Nc1c2c(cc3c1C1(CC3)CC1)CCC2)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1,RWCICJHZUYRSEV-UHFFFAOYSA-N
rxn:3:50803:3846:108359,CC1(CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)CCOc2ccccc21,MIGPPUGJXCLVTF-UHFFFAOYSA-N
rxn:3:60582:28655:132336,C=CC[C@H](C(=O)NC1CC2CC1C1CC21)n1cc(-c2cc(C(F)F)ccc2F)nn1,FIJABZDUNSUKBL-IJLDSOGASA-N
rxn:3:59820:39055:88237,O=C(NOC1CC1)c1cc(-n2cc(-c3cnc4ccccn34)nn2)cc(C(F)(F)F)c1,DOXXCAIVRWTSGR-UHFFFAOYSA-N
rxn:3:50803:23188:99557,COc1ccc(C(C)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,CHISYFWGAVWJFQ-UHFFFAOYSA-N
rxn:3:60338:32416:99436,CCCC(C)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccc2c(c1)CCC2,ZWWBDWZRIRIWEH-UHFFFAOYSA-N
rxn:3:50803:32622:125167,CC1(CNC(=O)c2ccc(-n3cc([C@H]4CCC(F)(F)C4)nn3)cc2)CCc2ccccc2O1,MZUDVKUKBUVOTE-XGLRFROISA-N
rxn:3:50803:23186:102139,CC1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)CC1c1ccccc1,OZCGRDAWRIJNKE-ULJIEDDMSA-N
rxn:3:60580:38894:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2cc(C)ccc2F)nn1,MARKDXUMYRTSSB-KJXMEXGPSA-N
rxn:3:60338:24137:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)c2)c(C)c1,YXWRPVCGMNBXEQ-OHAXFNJZSA-N
rxn:3:60338:2123:133504,O=C(Nc1c(C2CC2)ccc2c1CCC2)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,PDHTYMZUBCTPDE-UHFFFAOYSA-N
rxn:3:60338:6155:87261,Cn1nnc(-c2cn(-c3cc(C(=O)NC4(CC5Cc6ccccc6C5)CC4)ccc3C(F)(F)F)nn2)n1,HCCIRUREICXAQC-UHFFFAOYSA-N
rxn:3:47746:2092:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C(C)C4CC4)nn3)c(F)cc2c1=O,OXODXCLKAABONJ-UHFFFAOYSA-N
rxn:3:60338:32621:140625,O=C(NCc1cccc2c1CCC2)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,YMRVYOBPABUXBL-QGZVFWFLSA-N
rxn:3:47746:38411:126443,CC(C)(CNC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4(C)CC4)nn3)c(F)cc2c1=O)CC1CCCCO1,QDDUKKMFTIBBEP-UHFFFAOYSA-N
rxn:3:50803:23188:113851,CCC(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)OCO2,IGEHDVPXELTVBP-UHFFFAOYSA-N
rxn:3:59820:8781:88237,C=CCc1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,AWVGUYGSTHLZGU-UHFFFAOYSA-N
rxn:3:47746:12104:102139,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCC4(C)CC4c4ccccc4)cn(C4CC4)c3c2F)nn1,MWLPZQMOVBVIMG-UHFFFAOYSA-N
rxn:3:50803:32622:72189,C[C@@H](NC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1)C1CCc2ccccc21,DITYZWGCXSUTRF-NTEFNCDNSA-N
rxn:3:50803:2123:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)CC1,WSHBUYMWHUTLTB-UHFFFAOYSA-N
rxn:3:50803:6549:132387,CC(Cc1ccc2occc2c1)NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,ZWNVJPNAMYQDNR-UHFFFAOYSA-N
rxn:3:50803:23186:163798,CC(C)(C)C(Cc1cccc2ccccc12)NC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,VZVGUCXYLREXBN-CJWOSIJFSA-N
rxn:3:50803:1728:102139,CC1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,WAABELJPNRUEAW-UHFFFAOYSA-N
rxn:3:50803:6549:132524,Cc1oc2ccccc2c1CCNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,KZQZNWQFYHTZGU-UHFFFAOYSA-N
rxn:3:60338:32621:138844,O=C(N[C@H](CC1CC1)c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,YGNHFKKYVWBAAJ-TZIWHRDSSA-N
rxn:3:60338:12099:127758,CCCc1cn(-c2cc(C(=O)NCC3(c4c(C)cccc4C)CC3)ccc2C(F)(F)F)nn1,DPJVNXXAOHSXCS-UHFFFAOYSA-N
rxn:3:62782:31852:70340,CC(C)C1(NC(=O)C(C2CCCC2)N2CC(Cn3cc(-c4cncc(C(F)(F)F)n4)nn3)CC2=O)CC2CCC1(C)C2(C)C,STWBBVBXLUOQQT-UHFFFAOYSA-N
rxn:3:50803:2758:86603,CC1(C)C2CCC1(C)C2CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,FWFKPDZHXXNKQK-UHFFFAOYSA-N
rxn:3:60338:1258:103392,CC(C)[C@H](CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3c(F)cncc3F)nn2)c1)c1ccccc1,GLSFSSCSZFLUNA-SFHVURJKSA-N
rxn:3:50803:8716:139505,CCC(CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)c1ccccc1C,KHXZWPRXJJBEJK-UHFFFAOYSA-N
rxn:3:50803:32622:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc([C@H]4CCC(F)(F)C4)nn3)cc2)CC1c1ccccc1,WURRUTOPXHUEIR-YZARGUDJSA-N
rxn:3:42926:23186:66907,Cc1ccccc1CC1(CNC(=O)c2ccc(-c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)o2)CC1,CZFPRAWNZPVQCN-UPVQGACJSA-N
rxn:3:50803:3122:139505,CCC(CNC(=O)c1ccc(-n2cc(C3(C(F)F)CC3)nn2)cc1)c1ccccc1C,GEFQCGJVCQFOSF-UHFFFAOYSA-N
rxn:3:60338:709:112278,CC=Cc1cn(-c2cc(C(=O)N[C@@H](c3ccc4c(c3)OCO4)C(C)CC)ccc2C(F)(F)F)nn1,RXMBGXLHAWLNNO-RYDFDWSBSA-N
rxn:3:50803:32621:136285,C[C@@]1(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)C[C@H]1c1ccccc1,WURRUTOPXHUEIR-IZIIKQMZSA-N
rxn:3:60338:8716:133371,Cc1cccc(C2(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(C5CC5(F)F)nn4)c3)CC2)c1C,ZCCMKVVRSRLTAA-UHFFFAOYSA-N
rxn:3:50803:3205:109663,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(CC5CC(F)(F)C5)nn4)cc3)CC2)c1,JHOXRAFLWMOUDW-UHFFFAOYSA-N
rxn:3:50803:2758:113998,Cc1ccccc1CCCCNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,HJRLDURUGBWMQU-UHFFFAOYSA-N
rxn:3:50803:2123:78264,CC(NC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)C(C)(C)c1ccccc1,RQDDCTNTVBAOBF-UHFFFAOYSA-N
rxn:3:60338:32416:114350,CC1(C#N)CC(c2cn(-c3cc(C(=O)NC4(C5CCOC(C)(C)C5)CC4)ccc3C(F)(F)F)nn2)C1,OSPNPKSILLMGLI-UHFFFAOYSA-N
rxn:3:50803:12191:88966,Cc1ccccc1OC1(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)CC1,LXVFWQYTVGFKCL-LEWJYISDSA-N
rxn:3:60638:927:105922,CCC(C)(CNC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1C)Cc1ccccc1C,XIXFUJMESOEUTO-UHFFFAOYSA-N
rxn:3:47746:434:118644,COCC1CCCC(NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5ncnc6c5ncn6-c5ccccc5)nn4)c(F)cc3c2=O)C1,WEMREQATHVJNPW-UHFFFAOYSA-N
rxn:3:50803:2123:106915,O=C(NCC1(c2ccccc2)COC1)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,XDEKSTMDMPZFSA-UHFFFAOYSA-N
rxn:3:60338:2123:116307,CC(C)(C)C(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,ZSJCQZMYLDYBAV-UHFFFAOYSA-N
rxn:3:60638:3205:105065,Cc1cc(-n2cc(CC3CC(F)(F)C3)nn2)ccc1C(=O)N[C@H]1CC[C@@H]1c1ccccc1,ACJWUKYJIWZKBT-PKTZIBPZSA-N
rxn:3:60582:38333:66512,C=CC[C@H](C(=O)NC(c1ccccc1)C1CCC1)n1cc(-c2cccc(F)c2)nn1,WMZWEYUZCSLNAM-WTQRLHSKSA-N
rxn:3:60338:2123:112813,Cc1ccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)cc1,ANLUQDLURORBHT-UHFFFAOYSA-N
rxn:3:42926:23186:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)o1,COAUPOUXQPARTJ-UNMCSNQZSA-N
rxn:3:60338:2123:73589,COc1ccc2c(c1)CC[C@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,ZBTGAWYHFNPILK-OTOKDRCRSA-N
rxn:3:60338:927:127167,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCC(C)(C)C#N)nn2)c1)c1ccc2c(c1)OCCO2,YOVVXUHYETVPCH-UHFFFAOYSA-N
rxn:3:60338:32622:68907,O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-IRFCIJBXSA-N
rxn:3:50803:24137:113224,CC(NC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)C1Cc2ccccc2C1,GNQGYEOCHITXBY-LQJNRQTASA-N
rxn:3:41420:39055:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(-c3cnc4ccccn34)nn2)c(C(F)(F)F)c1,NGNPGVGYGVZCGL-UHFFFAOYSA-N
rxn:3:60338:2123:71486,O=C(N[C@H](CC1CC1)c1ccco1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,OQPVOKUJNXMNRP-UHUGOGIASA-N
rxn:3:50803:23188:133038,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c1,VAZVBZUDRCVLNK-UHFFFAOYSA-N
rxn:3:60582:3254:66915,C=CC[C@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2ccc(C)c3ccccc23)nn1,IROFOOLGVPYYGZ-HTAPYJJXSA-N
rxn:5:198200:226826:223248,Cc1cc(-c2c[n+]([O-])ccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,ZSCYCGMXSOHQPP-UHFFFAOYSA-N
rxn:5:198418:223456:227988,O=c1ccc(-c2cccc3c(-c4cccc(C5CC5)c4F)noc23)n[nH]1,CNWKGQGWLZBBOU-UHFFFAOYSA-N
rxn:5:181409:223456:226917,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)cc(C(C)(C)C)c1,KZXNMMKULOTZLC-UHFFFAOYSA-N
rxn:5:194934:226907:228486,C#Cc1nc(-c2cc(F)cc([N+](=O)[O-])c2)ccc1-c1cccc2c1CCC21CC1,OLZZMXORIDEUIS-UHFFFAOYSA-N
rxn:5:183061:227076:223456,CCC(C)c1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)c1,XRDRZAQNAQSVAY-UHFFFAOYSA-N
rxn:5:181957:228913:223456,COc1nccc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c1F,SQYYNDQDWCVZOS-UHFFFAOYSA-N
rxn:5:192169:223456:227076,CCC(C)c1ccc(F)c(-c2cnc(-c3ccc(=O)[nH]n3)c(OC(C)C)c2)c1,OTUPQNLGCKOXBW-UHFFFAOYSA-N
rxn:5:198250:223234:227115,Cc1cc(-c2cc(C)c(C3CC3)cc2F)cc(-c2ccc(-c3ncc[nH]3)cc2)n1,WRPHIBMUKRSCMF-UHFFFAOYSA-N
rxn:5:198636:227064:223456,CC(C)(C)Oc1ccccc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,AGHINILQFPFPBC-UHFFFAOYSA-N
rxn:5:196765:228403:223456,COc1c(F)ccc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)c1F,JVZCWLUYJHWSTR-UHFFFAOYSA-N
rxn:5:194934:227818:228473,C#Cc1nc(-c2cc([N+](=O)[O-])ccc2F)ccc1-c1cccc(C(C)CC)c1,NUGSKHXTPKXVTC-UHFFFAOYSA-N
rxn:5:196788:228533:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc2occc2c1,DNSRDWNVWRLEQO-UHFFFAOYSA-N
rxn:5:182892:223456:227064,CC(C)(C)Oc1ccccc1C1CCc2cc(-c3ccc(=O)[nH]n3)ccc21,BAZGQKPBPWOWPZ-UHFFFAOYSA-N
rxn:5:181429:223456:226744,CCc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc(C3CC3)c2)cnc1C(F)(F)F,LQUQKGWAZHEHOH-UHFFFAOYSA-N
rxn:5:198666:223456:225449,O=c1ccc(-c2cc3cccc(-c4cccc(OC5CCCCC5)c4)c3cn2)n[nH]1,DHJHECNAUKSIKP-UHFFFAOYSA-N
rxn:5:182634:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3ccoc23)cc(C#N)cc1C1CC1,HORKKQCOMCGROG-UHFFFAOYSA-N
rxn:5:196337:223456:223335,O=c1ccc(-c2cc(-c3ccc(-c4c(F)ccc5[nH]ccc45)cc3)ccn2)n[nH]1,ZMVLCEQOCRVEBP-UHFFFAOYSA-N
rxn:5:178712:223456:228648,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C)c1F,CTYOGBXIQQWYDZ-UHFFFAOYSA-N
rxn:5:182891:223456:226434,O=c1ccc(-c2cccc3c2CCC3c2cc(F)cc(-n3cccc3)c2)n[nH]1,VOGPPNIPDRCZOG-UHFFFAOYSA-N
rxn:5:194934:228574:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(C)cc1C#N,QZXAPFDIXHIWLN-UHFFFAOYSA-N
rxn:5:195460:223456:226082,COc1ccc2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc(C)c3C#N)cc2c1,YHRILBVQQKXZGU-UHFFFAOYSA-N
rxn:5:181957:228768:223456,CCc1cc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c(F)cn1,VJANTRBNTJRVII-UHFFFAOYSA-N
rxn:5:195790:223456:228221,O=c1ccc(-c2cc(C3CC3)c(-c3cc(F)nc(C4CC4)c3)cn2)n[nH]1,KHVONFFKJRTWFA-UHFFFAOYSA-N
rxn:5:190418:226676:228757,COc1cnc(C)cc1-c1ccc(N2C(=O)CC(Cc3ccc(-c4ccc(-n5cccn5)cc4F)cc3)C2=O)c(C)c1,KTNDHKBWBTYHGU-UHFFFAOYSA-N
rxn:5:178975:223456:226134,CCOc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)cc(C2CC2)c1C,KLBRNAROYXKEIV-UHFFFAOYSA-N
rxn:5:198670:228984:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3cc(C)ccc3C)cncc12,SDPIAKAQUULLHH-UHFFFAOYSA-N
rxn:5:181281:223456:227948,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)cnc1C,USTQLCCBEIVEEP-UHFFFAOYSA-N
rxn:5:196788:223149:223456,CCOc1cc2cn[nH]c2cc1-c1cnc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1C,HAVFHKSLUDQSGO-UHFFFAOYSA-N
rxn:5:180677:223456:225862,CCOc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(F)cc(-n2cc(C)cn2)c1,ZPHWARCDJHXCCL-UHFFFAOYSA-N
rxn:5:197412:225401:223456,COc1cccc2c(-c3cc(-c4ccccc4)ccc3C)cnc(-c3ccc(=O)[nH]n3)c12,LBUNFHUOCADIKE-UHFFFAOYSA-N
rxn:5:194945:226320:223456,N#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C2(C#N)CC2)ccc1F,MGKCZXVCOZSHAN-UHFFFAOYSA-N
rxn:5:182891:223456:226191,O=c1ccc(-c2cccc3c2CCC3c2cc(C3CCCC3)ccc2F)n[nH]1,CURUYTBYXRSCIY-UHFFFAOYSA-N
rxn:5:180202:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CCOCC2)cc(C2CC2)c1,LZUFDOUKGIMZBS-UHFFFAOYSA-N
rxn:5:198248:226375:227034,Cc1nccc(-c2cccc(-c3nccn3C)c2)c1-c1c(C#N)cccc1C1CC1,LLQRWSMRIPEXIY-UHFFFAOYSA-N
rxn:5:183189:227055:223456,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OC(C)(C)OC3)cc1C1CC1,ZGKCDFNKBMSNRA-UHFFFAOYSA-N
rxn:5:194934:228071:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1OCCO2,TUBXQFVTIOQSPY-UHFFFAOYSA-N
rxn:5:198281:229173:226854,COc1ccc(F)c(-c2cc(-c3ccc(F)nc3F)cnc2C)c1[N+](=O)[O-],OWFNKUROCZMZHK-UHFFFAOYSA-N
rxn:5:191336:223456:223298,Cc1cccc2cc(-c3cc(CC#N)cc(-c4ccc(=O)[nH]n4)c3)[nH]c12,PHZXCLYVSQNPMH-UHFFFAOYSA-N
rxn:4:179957:222400,CCC1(c2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc2)CC1,OOJXOVRAGLLHKT-UHFFFAOYSA-N
rxn:4:192144:227101,Cc1cc(CON)ccc1-c1cc(C)c(C2CC2)cc1Cl,FSDVNKAFUOIAIN-UHFFFAOYSA-N
rxn:4:215473:226297,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(F)c(COC(C)C)c1,GBSHBUPHYAKHQB-UHFFFAOYSA-N
rxn:4:211535:224656,COc1ccc(-c2cc(Cl)c3cncn3c2)c(F)c1OC1CCCC1,JIIVIWLVAPXSCO-UHFFFAOYSA-N
rxn:4:178744:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2cc(F)cc(C(=O)C(F)F)c2)c1,HGMZQCWRWQZSBJ-UHFFFAOYSA-N
rxn:4:212081:226043,COc1c(F)cc(Cl)c(-c2cn(C)c3ccnc(Cl)c23)c1[N+](=O)[O-],QOBHRLRBQOSRGR-UHFFFAOYSA-N
rxn:4:195669:224657,Cc1cc(-c2cccc(O[Si](C)(C)C(C)(C)C)c2F)ncc1C(F)(F)F,NEBACVIOFWEBLO-UHFFFAOYSA-N
rxn:4:216388:227784,N#Cc1nc(-c2cc(F)c(F)c([N+](=O)[O-])c2)cnc1Cl,YEZDXXOPDXKBQJ-UHFFFAOYSA-N
rxn:4:220438:228405,COc1cc(F)c(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)cc1Cl,AEUUJXYYVCVGEP-UHFFFAOYSA-N
rxn:4:188338:226336,CCOC(=O)c1noc(-c2cc(C#N)c(C3CC3)cc2Cl)c1C,BSOQRAHMIPVFSF-UHFFFAOYSA-N
rxn:4:220438:228446,COc1cc(F)cc(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c1Cl,GIRXOBHIVVWBTC-UHFFFAOYSA-N
rxn:4:210030:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(Cl)c2c(C#N)nccc12,SKLLBABYHVDGEZ-UHFFFAOYSA-N
rxn:4:194805:226340,CC(=O)ON1C(=O)c2cccc3c(-c4cc(C#N)cc(C5CC5)c4Cl)ccc(c23)C1=O,XUADQZKZXMXJIB-UHFFFAOYSA-N
rxn:4:195155:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc(F)c(Cl)cc1[N+](=O)[O-],XJRPTOCAWMJPNJ-UHFFFAOYSA-N
rxn:4:218439:227312,CCC(C)c1ccc(-c2c(C)[nH]c3c(Cl)ncnc23)c(F)n1,WPUQCAHFGNUIKD-UHFFFAOYSA-N
rxn:4:195793:224302,COc1c(Cl)ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1C,GPOJVYMFUBIDOM-UHFFFAOYSA-N
rxn:4:195585:224302,CC(F)(F)c1cncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1,XWTQVXIBKUBEOZ-UHFFFAOYSA-N
rxn:4:178314:227705,COc1cc(C(F)F)ncc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,TYOJLIQITHSNFZ-UHFFFAOYSA-N
rxn:4:208147:227332,CC(C)Oc1ccc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],AJUICWXAGUZFRH-UHFFFAOYSA-N
rxn:4:188744:228249,COc1cc(-c2cc(C)c(OC)c(Cl)c2)ccc1C=C[N+](=O)[O-],LFACQOMQXKCKBP-UHFFFAOYSA-N
rxn:4:218476:227367,CCOc1cc(Cl)c(-c2cn3ncnc3c(C)c2C)cc1C,KVYPZMNDQATGHJ-UHFFFAOYSA-N
rxn:4:189208:226340,N#Cc1cc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(Cl)c(C2CC2)c1,FIJVVFFKBAMFRL-UHFFFAOYSA-N
rxn:4:210290:224170,O=[N+]([O-])c1cnc2c(F)cc(-c3ccc(OCCCN4CCCC4)c(Cl)c3)cc2c1Cl,ATQYWTYCNJXEAG-UHFFFAOYSA-N
rxn:4:188744:228004,COc1cc(-c2ccc(C3CC3)c(Cl)c2)ccc1C=C[N+](=O)[O-],NPOXXSYSJUAOCK-UHFFFAOYSA-N
rxn:4:210845:222400,CC(C)(C)c1n[nH]c2cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)ccc12,FSICKZKRXGCOQI-UHFFFAOYSA-N
rxn:4:178867:224652,COC(=O)c1cc(Cl)c(F)cc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,HYUKQSLJVRVBDI-UHFFFAOYSA-N
rxn:4:191790:229044,COc1cc([N+](=O)[O-])c(Cl)cc1-c1cc(C)cc(Cl)c1,YZYYCXLOAYCZOZ-UHFFFAOYSA-N
rxn:4:191774:226043,COc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(F)c1[N+](=O)[O-],BAJNQUXDHQUEPR-UHFFFAOYSA-N
rxn:4:176563:229032,CCC(=O)Oc1ccc(-c2ccc(C)cc2Cl)cc1Cl,QDVXZACZSQUWOQ-UHFFFAOYSA-N
rxn:4:195172:226327,N#CC1(c2ccc(-c3cc(F)c(Cl)c([N+](=O)[O-])c3)c(Cl)c2)CC1,PHNHSSJNZMBBSQ-UHFFFAOYSA-N
rxn:4:191336:226340,N#CCc1cc(Cl)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,XRRHSYZWMZLEDB-UHFFFAOYSA-N
rxn:3:60338:2092:80939,Cc1ccccc1[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C(C)C3CC3)nn2)c1)C1CCCC1,BVGWOOXGATYXGK-IHZSNKTASA-N
rxn:3:60582:38333:116522,C=CC[C@H](C(=O)N[C@@H](CCC)c1ccccc1)n1cc(-c2cccc(F)c2)nn1,FDZGQJWQQHUXEZ-RBBKRZOGSA-N
rxn:3:60338:39269:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC4)nn3)c2)c(C)c1,IFYKRGNIFCBAGX-UHFFFAOYSA-N
rxn:3:50803:8716:86939,CC(C)(C)C(C)(F)CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,SQQRNIPWQVKSLT-UHFFFAOYSA-N
rxn:3:50803:23188:110958,N#CC1(Cc2cn(-c3ccc(C(=O)N[C@@H]4C[C@@]45CCc4ccccc45)cc3)nn2)CC(F)(F)C1,QJXUKIGFVXHBJA-RCZVLFRGSA-N
rxn:3:50803:3205:108359,CC1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)CCOc2ccccc21,QNRZWSZIDDQOFQ-UHFFFAOYSA-N
rxn:3:42926:23186:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)o2)CC1,NLFGSPLKAIVTGH-GMAHTHKFSA-N
rxn:3:60338:32416:98369,Cc1ccc(CC(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)C2CC2)cc1,DSTAFJFKLLRBFB-UHFFFAOYSA-N
rxn:3:49156:38411:79367,COCC(C(=O)NC(COc1ccc(C)cc1)C(C)(C)C)n1cc(C2(C)CC2)nn1,SALOLTWMROUQFT-UHFFFAOYSA-N
rxn:3:50803:12191:95071,Cc1c(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)cccc1C1CC1,RAGCJBTXMVURJO-XZOQPEGZSA-N
rxn:3:60338:11968:103005,CC(CC(C)(C)Oc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,IWAUYENOVNRSJT-UHFFFAOYSA-N
rxn:3:60338:11968:140406,CC1CCC2(CC1)CCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,NSRLCYAPCMJKSG-UHFFFAOYSA-N
rxn:3:59820:2758:140179,CC(CNC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1)C(C)(C)C,NKRHLXQVDYIFAG-UHFFFAOYSA-N
rxn:3:59820:7012:73728,O=C(NC1CC1)c1cc(-n2cc(Cn3nccn3)nn2)cc(C(F)(F)F)c1,XBELQBJRCCZXCS-UHFFFAOYSA-N
rxn:3:60580:881:103361,C=CC[C@@H](C(=O)NC1(C2CC(F)(F)C2)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,LZBXGEWLCWCSMY-SFHVURJKSA-N
rxn:3:50803:3122:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc(C3(C(F)F)CC3)nn2)cc1,IFHRIAJDHWXOJQ-UHFFFAOYSA-N
rxn:3:50803:23188:67547,CC(C)(C)C(C)(C)CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,NTFRZTLTPDLMFK-UHFFFAOYSA-N
rxn:3:60580:38592:127249,C=CC[C@@H](C(=O)NCC1C2(CC2)C12CC2)n1cc(-c2ccccc2C)nn1,MEZUEUNAHMMCCY-SFHVURJKSA-N
rxn:3:60338:3205:133581,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)C1CC2(CCOCC2)C1,OXXYCINCARGAMR-UHFFFAOYSA-N
rxn:3:50803:12191:84804,CC(NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)C1CCc2ccccc21,UJNHMWHZFMAMGS-PHYJNUDRSA-N
rxn:3:60580:28655:138372,C=CC[C@@H](C(=O)N[C@@H](COC)C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,RKLWRKAWONQBMT-ROUUACIJSA-N
rxn:3:42926:23186:75122,Cc1ccccc1C1(CNC(=O)c2ccc(-c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)o2)CCC1,QAJHHHUOWJJSCQ-GMAHTHKFSA-N
rxn:3:50803:6549:164356,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC(F)(F)c3ccc4c5c(cccc35)CC4)cc2)nn1,VFULVBGQLIWAIE-UHFFFAOYSA-N
rxn:3:60338:2123:126930,CC(C)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccccc1C1CC1,NXMLTFSTJVQVIO-UHFFFAOYSA-N
rxn:3:56474:1179:113646,CCONC(=O)c1c(F)cc(C2CC2Cn2cc(-c3cccn3C)nn2)cc1F,GNBOHMQPLPXKSE-UHFFFAOYSA-N
rxn:3:60338:39269:77853,CC(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC3)nn2)c1)c1ccco1,RSCOINRYYGRJIL-UHFFFAOYSA-N
rxn:3:42926:23186:69192,Cc1cccc(C(C)(C)CNC(=O)c2ccc(-c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)o2)c1,CFSWLZCFVWJXMN-REWPJTCUSA-N
rxn:3:50803:3846:69700,CC(Cc1cccc2c1CCO2)NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,VETPGFRXRJLBPW-UHFFFAOYSA-N
rxn:3:60338:32416:79850,CC1(C#N)CC(c2cn(-c3cc(C(=O)NC4(C(C)(C)c5ccccc5)CC4)ccc3C(F)(F)F)nn2)C1,WFOLKNVRDMKCFM-UHFFFAOYSA-N
rxn:3:50803:8716:123290,CC1(C)C2CCC(C2)C1CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,BXMYFOCTOJUVLN-UHFFFAOYSA-N
rxn:3:60338:38940:113619,COc1ccc2c(c1)CC(C)CC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,ROVOXZQVCBMMBQ-UHFFFAOYSA-N
rxn:3:60580:2607:90418,C=CC[C@@H](C(=O)NC(c1ccccc1)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,JGCLUQQKGSJRJX-UXMRNZNESA-N
rxn:3:43541:23817:88237,O=C(NOC1CC1)c1ccc(C#CCn2cc(C3(n4ccnn4)CCCC3)nn2)c(C(F)(F)F)c1,OKZMOVTZXBNDKQ-UHFFFAOYSA-N
rxn:3:42926:23186:137013,Cc1ccc(C2(CNC(=O)c3ccc(-c4ccc(-n5cc([C@H]6C[C@H]6C#N)nn5)cc4)o3)CC2)c(C)c1,BOXIURGHIIPRJE-GMAHTHKFSA-N
rxn:3:52963:2659:88237,CC(C)(F)C(C)(C)c1cn(CCC2CC2c2c(F)cc(C(=O)NOC3CC3)cc2F)nn1,OULNBUPMTOKTQD-UHFFFAOYSA-N
rxn:3:50803:9307:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(-c4cncc(F)c4)nn3)cc2)CC1,MAAOQMMAUGKKFF-UHFFFAOYSA-N
rxn:3:50803:23188:106612,CC1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)COc2ccccc21,OUZISYKKQATAQQ-UHFFFAOYSA-N
rxn:3:49499:9202:129022,Cc1cccc(-c2cn(C[C@H]3C[C@H](C(=O)NC(c4ccco4)C4CCCCCCC4)C3)nn2)n1,XRVVDVWSSNNZKQ-BOVDQACMSA-N
rxn:3:60582:881:91000,C=CC[C@H](C(=O)NC1CC1C1CC1C)n1cc(-c2cc(C)cc(F)c2)nn1,XKZXNGSWBQAOJF-BIBPHKIHSA-N
rxn:1:45437:5580,CC(C)(Oc1cccc(I)c1)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,HZKQFHIGTVGLSP-UHFFFAOYSA-N
rxn:1:55715:1188,Oc1c(Cl)cc(Cl)cc1C1CC1Cn1cc(C(O)c2ccc(I)cc2)nn1,OURARWFBIJJOAX-UHFFFAOYSA-N
rxn:1:61837:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2cncc(Cl)n2)nn1,KBRFPGLUEXGJFX-UHFFFAOYSA-N
rxn:1:65640:8693,C[Si](C)(CCCI)c1cn(C[C@@H]2CCCN2)nn1,KYLQYVCILARLFD-NSHDSACASA-N
rxn:1:45259:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CCC#Cc4nc(Cl)ccc4O)nn3)cc21,SKTDDCZEDREVIR-UHFFFAOYSA-N
rxn:1:59878:6549,CC(C)(C#N)Cc1cn(Cc2c(Br)cccc2Br)nn1,TWRZHIHPSRXIKT-UHFFFAOYSA-N
rxn:1:52703:2962,O=Cc1cc(Cl)cc(C2CC2CCn2cc(-c3cc(Cl)nnc3Cl)nn2)c1O,IFIWRWOORRWEHJ-UHFFFAOYSA-N
rxn:1:62688:1998,NC(Cc1cccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1)C(=O)O,HMQILBBFRVTPHU-UHFFFAOYSA-N
rxn:1:62688:27157,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cc(Cl)n[nH]1,YJIFACGLVMCQQS-UHFFFAOYSA-N
rxn:1:59968:39550,O=C1OCC(n2cc(-c3cc(Br)co3)nn2)=C1Br,UFBHOUVQXBLKCB-UHFFFAOYSA-N
rxn:1:59943:34293,CCC(C)(NC(=O)c1cc(Br)cc(I)c1)c1cn(-c2ncc(Cl)cn2)nn1,CPYMYJDGXNBCAL-UHFFFAOYSA-N
rxn:1:43044:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4nccc(C(=O)O)c4F)nn3)c2)c(I)c1I,CWBRXWIOEPFVSZ-UHFFFAOYSA-N
rxn:1:62688:2499,CC1CCC(C=O)(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C1,IISJBNMYGLBASN-UHFFFAOYSA-N
rxn:1:49388:6345,Cc1cc(C)c(-n2cc(C3(OC(=O)Cl)CCCC(C)(C)C3)nn2)c(Br)c1,VGNHJOMKMFSLJC-UHFFFAOYSA-N
rxn:1:62863:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2nonc2NC(=O)CCl)nn1,XKLVKERXVHOCTC-UHFFFAOYSA-N
rxn:1:61836:34293,CCC(C)(NC(=O)c1cc(Br)cc(I)c1)c1cn(-c2nccnc2Cl)nn1,NMBKGILHFRPPSE-UHFFFAOYSA-N
rxn:1:62688:8668,OCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)COCCN1,IUIZOYSCFBKVEH-UHFFFAOYSA-N
rxn:1:59943:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2ncc(Cl)cn2)nn1,RSKMJMTYRSZLFR-UHFFFAOYSA-N
rxn:1:61799:771,Fc1ccc(I)c(-n2cc(CCC3(CCI)N=N3)nn2)c1,SCTMBYUUPOYDRZ-UHFFFAOYSA-N
rxn:1:59986:3726,OCCC1(c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)CC1,FOPCCHSRZXQJKR-UHFFFAOYSA-N
rxn:1:41718:27043,Nc1c(Cl)ncnc1N1CC(c2cn(-c3cc(Br)ccc3I)nn2)CC1=O,CFNBQRJZJLFPQO-UHFFFAOYSA-N
rxn:1:62688:38937,Ic1cc(I)c(I)c(-n2cc(CN3CCCCC3)nn2)c1,GCMVCHUSLDEQDX-UHFFFAOYSA-N
rxn:1:62688:39693,Ic1cc(I)c(I)c(-n2cc(-c3ncccn3)nn2)c1,QIZJEVOUYMRWAE-UHFFFAOYSA-N
rxn:1:41650:28587,Clc1ccc(Br)cc1-n1cc(C2(c3ccccc3Br)CCCC2)nn1,UOTHAYMBFKCMRP-UHFFFAOYSA-N
rxn:1:45031:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC#Cc4cccc5c4C(=O)OC5=O)nn3)cc21,XIKGWLXNYMKNLK-UHFFFAOYSA-N
rxn:1:62688:2134,CC1NCCCC1C(=O)c1cn(-c2cc(I)cc(I)c2I)nn1,DJEKUNGKNDMMTF-UHFFFAOYSA-N
rxn:1:62015:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cccc4ncccc34)nn2)c1,QXXBJBDXFDERFV-UHFFFAOYSA-N
rxn:1:62688:5620,N#Cc1ccc(OC2(c3cn(-c4cc(I)cc(I)c4I)nn3)CCCC2)cc1,MBRFFEAYLPBBRW-UHFFFAOYSA-N
rxn:1:61837:34293,CCC(C)(NC(=O)c1cc(Br)cc(I)c1)c1cn(-c2cncc(Cl)n2)nn1,JCQNTQGSIAKBHR-UHFFFAOYSA-N
rxn:1:62588:7829,F[B-](F)(F)c1cn(C2CCCC2I)nn1,BADKCXZKDORQMB-UHFFFAOYSA-N
rxn:1:62688:3157,CC(F)(F)C(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,BEMLRMLAPPKIBW-UHFFFAOYSA-N
rxn:1:45483:347,Cc1n[nH]c(N)c1C=CCCn1cc(Cc2cccc(I)c2)nn1,BEBKLIFYQWEHDE-UHFFFAOYSA-N
rxn:1:43719:28586,Clc1ccc(-n2cc(C3(c4ccccc4Cl)CCCC3)nn2)cc1I,FWIRWXRRYAFHMW-UHFFFAOYSA-N
rxn:1:62588:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2CCCC2I)nn1,FAVBFHMUZISRRE-UHFFFAOYSA-N
rxn:1:62688:28349,COC(c1cn(-c2cc(I)cc(I)c2I)nn1)C1CCOC1,SALKHGDACIOODC-UHFFFAOYSA-N
rxn:1:61836:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2nccnc2Cl)nn1,MJMXREOZJHVKAJ-UHFFFAOYSA-N
rxn:3:59820:11968:118756,O=C(N[C@H](c1ccoc1)C1CCCC1)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,XGRDPPXQGMTFJY-QFIPXVFZSA-N
rxn:3:60580:28655:109473,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)COC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,AQTODLUANBHLLD-SJCJKPOMSA-N
rxn:3:60338:2092:70803,CCOc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C(C)C4CC4)nn3)c2)c(C)c1,WTVZVGXGZBHJEH-UHFFFAOYSA-N
rxn:3:60338:2758:115261,CC(C)C(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1)Cc1cccc2ccccc12,LPCAKPYLLAKCSM-UHFFFAOYSA-N
rxn:3:50803:23188:130802,CC(NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)COC2,BKFVJWHXENUNFY-UHFFFAOYSA-N
rxn:3:42926:23186:133371,Cc1cccc(C2(CNC(=O)c3ccc(-c4ccc(-n5cc([C@H]6C[C@H]6C#N)nn5)cc4)o3)CC2)c1C,IRFHUZBHXGLSEI-GMAHTHKFSA-N
rxn:3:60338:32621:139882,Cc1cccc(C)c1OC(C)CCNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,KPXINDIFPZVICB-ROPPNANJSA-N
rxn:3:47746:39055:88237,O=C(NOC1CC1)c1cn(C2CC2)c2c(F)c(-n3cc(-c4cnc5ccccn45)nn3)c(F)cc2c1=O,DEJVZTFHMCRITO-UHFFFAOYSA-N
rxn:3:61929:28655:105551,C[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,UOQDNFDLXSQQHZ-LLVKDONJSA-N
rxn:3:60338:2582:111135,O=C(N[C@@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3(CF)CC3)nn2)c1,BAQNYHDGILKTDG-RUZDIDTESA-N
rxn:3:59820:2758:75251,Cc1ccccc1C1(C)CC1CNC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,RMTHEDRNZFHDRZ-UHFFFAOYSA-N
rxn:3:50803:37866:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5ccc(F)nc5F)nn4)cc3)CC2)c1C,VJTUQTIHNODJPA-UHFFFAOYSA-N
rxn:3:60338:11968:137801,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)C1CCc2ccccc21,ZTZAGHHJOVFBKG-OOJLDXBWSA-N
rxn:3:43541:17620:142033,CONC(=O)c1ccc(C#CCn2cc(-c3cc(C4CCC4)n(C4CCC4)n3)nn2)c(C(F)(F)F)c1,OIQHZBPIZNXKSG-UHFFFAOYSA-N
rxn:3:60580:2607:66236,C=CC[C@@H](C(=O)N[C@@H](c1ccccc1)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,JGCLUQQKGSJRJX-ZEQRLZLVSA-N
rxn:3:60582:38261:117022,C=CC[C@H](C(=O)NC(c1ccccc1)C1CC1C)n1cc(-c2ccc(F)cc2)nn1,UEROSSCEJWLKRM-DQHJXAGGSA-N
rxn:3:60580:38333:124880,C=CC[C@@H](C(=O)NC1(C2CCCC2)CC1)n1cc(-c2cccc(F)c2)nn1,MCESADDRCACSJH-IBGZPJMESA-N
rxn:3:60338:32416:114436,COc1ccc(CC(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)C2CC2)cc1,XQZIELWTDXTIDN-UHFFFAOYSA-N
rxn:3:50803:32416:106976,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC4CC45Cc4ccccc4C5)cc3)nn2)C1,LWGYGFBVAAFCLR-UHFFFAOYSA-N
rxn:3:50803:12191:132543,COC(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1ccccc1C,QVEHHULYTPVACW-ZOAFEQKISA-N
rxn:3:60338:2123:133784,O=C(NC1CCCC1C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,CWGVJNOMEWBXLL-UHFFFAOYSA-N
rxn:3:60338:32622:138844,O=C(N[C@H](CC1CC1)c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,YGNHFKKYVWBAAJ-PZJWPPBQSA-N
rxn:3:59818:82:113646,CCONC(=O)c1cc(-n2cc(C(C)(F)C3CCC3)nn2)ccc1F,VWEQBBMYDTZCBL-UHFFFAOYSA-N
rxn:3:50803:1728:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5CC(F)(F)C5)nn4)cc3)CC2)c1C,YDNORLCNGNSSPP-UHFFFAOYSA-N
rxn:3:60582:2607:88635,C=CC[C@H](C(=O)NC(c1ccco1)C1CCC1)n1cc(-c2cccc(C=C)c2)nn1,WLNHZDKPGCCKFO-FKHAVUOCSA-N
rxn:3:60338:32621:104348,O=C(NC1(C2COc3ccccc3C2)CC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,ZFNKHGFVXDHFAM-MRTLOADZSA-N
rxn:3:50803:2758:123995,Cc1cccc(C)c1C1CC1CCNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,GGZPOWWBINSVSA-UHFFFAOYSA-N
rxn:3:60338:32622:77852,Cc1ccc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)C2CCC2)c(C)c1,HKNOOGOKWOFCSE-NBGIEHNGSA-N
rxn:3:60338:32622:84183,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)OCCCO2,OUEMCTULGKSCSX-CVMIBEPCSA-N
rxn:3:50803:23188:133507,Cc1ccccc1OC(C)CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,WNSIVTPSSKQXKH-UHFFFAOYSA-N
rxn:3:60338:39496:126178,Cc1cccc2c1C(NC(=O)c1ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c1)CC2,BFYURURWDWNPAU-UHFFFAOYSA-N
rxn:3:43164:38560:113038,CC(C)c1cc(C(C)C)c([C@H](C)NC(=O)Cc2ccc(C#CCn3cc(-c4ccc(C#N)cn4)nn3)c(F)c2)c(C(C)C)c1,OWHKICWRTZDYKD-VWLOTQADSA-N
rxn:3:60338:12191:131290,COc1ccc([C@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)c(C)c1,KZGNZTDTDRELLN-PAXLWEDBSA-N
rxn:3:60338:39496:89855,COc1ccc(C(C)(C)C)c(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c1,JVVNZBBGPHWVFR-UHFFFAOYSA-N
rxn:3:59820:2758:71721,CC1(C)CCC[C@@H]1CNC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,NSGSUJZVZOAVIO-CYBMUJFWSA-N
rxn:3:41420:2690:88237,CC(F)(F)C1(c2cn(CC=Cc3ccc(C(=O)NOC4CC4)cc3C(F)(F)F)nn2)CC1,UGYYQZLPUXZVQG-UHFFFAOYSA-N
rxn:3:59820:2582:113646,CCONC(=O)c1cc(-n2cc(C3(CF)CC3)nn2)cc(C(F)(F)F)c1,UXJBHAWMZPHEOL-UHFFFAOYSA-N
rxn:3:60582:27842:85297,C=CC[C@H](C(=O)NC1C2CC2C2CC21)n1cc(-c2ccc3c(C)cccc3n2)nn1,AONBCBGOMRSFGD-CKIICBMDSA-N
rxn:2:112676:169750,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C2CC2)CCC3)ccc2[nH]cnc12,HDMSDFTYPKJBOR-UHFFFAOYSA-N
rxn:2:91355:172471,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccc4ccc(C)nc4c3)cc21,DXLCEQGHVPSCOC-UHFFFAOYSA-N
rxn:2:108599:136750,CCC(CC)c1nnc2c(NC(c3cccc(C)c3C)C(C)(C)CC)nccn12,HLUALTDEUJJVOJ-UHFFFAOYSA-N
rxn:2:108599:140698,CCC(CC)c1nnc2c(NC(c3cc(C)ccc3C)C(C)(C)CC)nccn12,WYURQYDUVYLUDB-UHFFFAOYSA-N
rxn:2:139097:150438,CCCn1ccc(NC2CCCc3ccc(-c4cnn5cccnc45)cc32)nc1=O,GXEAWGGAPMGEEB-UHFFFAOYSA-N
rxn:2:133969:169750,Cc1c(-c2ccc3c(c2)C(Nc2ccn(C4CCCC4)c(=O)n2)CCC3)ccc2[nH]cnc12,HSGYVRQQEHTAJY-UHFFFAOYSA-N
rxn:2:125845:171756,CCCC(Nc1n[nH]c(=O)c(=O)[nH]1)c1ccc(-c2cc(C)c(C)c(C)c2)cc1,NHXXYUGQTQTBTR-UHFFFAOYSA-N
rxn:2:142792:109244,CCC(C)c1ccccc1Oc1ccc(NC(c2cn[nH]c2)C(C)C)cn1,BLLANELEIAVSIH-UHFFFAOYSA-N
rxn:2:147486:142748,CCCOc1ncccc1-c1cnc(C(C)Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)nc1,OVEPXDDFJCYURI-UHFFFAOYSA-N
rxn:2:101925:148709,CCCc1nnc2c(NC3CCOc4ccc(-c5cccc(C)c5OC)cc43)nccn12,ILVYUTZUAMRTGY-UHFFFAOYSA-N
rxn:2:157668:165778,COc1ccc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)cc1-c1cn(C)cn1,XOMMGGWWYAGYHX-UHFFFAOYSA-N
rxn:2:140661:76874,Cc1ccccc1C(Nc1nccn2c(CC3CCCC3)nnc12)C(C)C,NHJBFDCSDVSSQH-UHFFFAOYSA-N
rxn:2:101925:159446,CCCc1nnc2c(NC3COc4ccc(-c5ccc(OC)c(C)c5)cc43)nccn12,KBQMQQRSDAXGGY-UHFFFAOYSA-N
rxn:2:138879:114018,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(OC)cc1,ICTFAZUSLOVJDP-UHFFFAOYSA-N
rxn:2:94771:169627,CC(CCc1ccc(-c2cccc3c2CCC3)cc1)Nn1cnnc1,ZQLVMYCTLLPCQD-UHFFFAOYSA-N
rxn:2:139097:168037,CCCn1ccc(NC2CCCc3ccc(-c4c(C)nn(C)c4C)cc32)nc1=O,COTFPUHCUWUCHO-UHFFFAOYSA-N
rxn:2:157493:83189,Cc1cccc2c1CCCCC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,PZEQZJWJMQBKHE-UHFFFAOYSA-N
rxn:2:140661:92797,Cc1cccc(C(Nc2nccn3c(CC4CCCC4)nnc23)C(C)C)c1C,STHRJMHMNXNOEZ-UHFFFAOYSA-N
rxn:2:138879:90061,CCCOc1cc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)ccc1OC,FGXZCYDTMMSAJU-UHFFFAOYSA-N
rxn:2:157363:79725,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2cccc(OC(C)C)c2)cc1C,UWIXHPKVTIVUKW-UHFFFAOYSA-N
rxn:2:139097:169152,CCCn1ccc(NC2CCCc3ccc(-c4ccc(OC)c(OC)c4C)cc32)nc1=O,BADIVJDRVKXAJA-UHFFFAOYSA-N
rxn:2:139097:158143,CCCn1ccc(NC2CCCc3ccc(-c4cccc5[nH]ncc45)cc32)nc1=O,HZLBUYXQNDGCJC-UHFFFAOYSA-N
rxn:2:157493:98150,CC(C)CC(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)c1cccnc1,GANQOHNYMQXVKT-UHFFFAOYSA-N
rxn:2:136355:173074,CCC(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1cccc(-c2cn(C)c3ccccc23)c1,MXXZYGXNUKFXAG-UHFFFAOYSA-N
rxn:2:160626:89884,CC(C)c1cccc2c1OCCCC2Nc1ccc2c(c1)[nH]c(=O)n2C1CC1,HDSGABVKIBXDFG-UHFFFAOYSA-N
rxn:2:107035:129001,Cc1cc(C)c2c(c1)C(Nc1cc(C)cn3c(CC(C)C)nnc13)CCCC2,ADRICDNAPZGUEO-UHFFFAOYSA-N
rxn:2:139097:172994,CCCn1ccc(NC2CCCc3ccc(-c4cccc5[nH]ccc45)cc32)nc1=O,CSFMFMLXZRRIJD-UHFFFAOYSA-N
rxn:2:138879:155804,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(c4)ncn5C)c(C)c3)n[nH]c(=O)n2n1,DTYKIGILGDUMCY-UHFFFAOYSA-N
rxn:2:147486:171354,Cc1ccc(-c2ccc3oc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)cc3c2)cn1,QCXATDABCUBNSK-UHFFFAOYSA-N
rxn:2:139097:155935,CCCn1ccc(NC2CCCc3ccc(-c4ncc(C)cc4C)cc32)nc1=O,VFPVLPQFZSGNCG-UHFFFAOYSA-N
rxn:2:92233:168641,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3ncccc3C)cc21,RWIZNMDTPYROAR-UHFFFAOYSA-N
rxn:2:68063:173124,CCn1c(NC(C)c2cc(C)ccc2OCc2ccccc2C)n[nH]c1=O,LUJVXTNKGYNXHG-UHFFFAOYSA-N
rxn:2:138879:164265,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnn(C2CCOC2)c1,UYQHIIRIVAKTAM-UHFFFAOYSA-N
rxn:3:60580:38372:135571,C=CC[C@@H](C(=O)NC(c1ccc(C)cc1)C1CC1)n1cc(-c2ccccc2F)nn1,FUUUQZPGFFHSPS-NQCNTLBGSA-N
rxn:3:60338:8716:106396,Cc1cccc(C(C)C)c1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3(F)F)nn2)c1,HWZMVNIIVYZKLJ-UHFFFAOYSA-N
rxn:3:60338:12191:82323,CCOc1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,UAFXTXCGPBMYRL-NNWRFLSQSA-N
rxn:3:50803:12191:106593,CC1(c2ccccc2CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)CC1,MNGJLIQOFGBOJF-RBBKRZOGSA-N
rxn:3:50803:32416:101345,Cc1cccc(OC(C)(C)CC(C)NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c1C,WTONBTXTZCSJRB-UHFFFAOYSA-N
rxn:3:59820:17576:113646,CCONC(=O)c1cc(-n2cc(-c3cc(CC)n(C(C)C(C)(C)C)n3)nn2)cc(C(F)(F)F)c1,HRLNFDJKSQUXAF-UHFFFAOYSA-N
rxn:3:50803:1728:81773,C[C@H](NC(=O)c1ccc(-n2cc(C3CC(F)(F)C3)nn2)cc1)C1(c2ccccc2)CC1,CLTWZCUYMUBUQQ-INIZCTEOSA-N
rxn:3:42917:1179:78789,Cc1cc(C(=O)NC23CCC4CC(CC(C4)C2)C3)ccc1C#CCn1cc(-c2cccn2C)nn1,OLYAIFMSVLFNCK-UHFFFAOYSA-N
rxn:3:60338:39496:99728,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccco1,GFLIOOFYYKUIAH-KTNISTPSSA-N
rxn:3:43541:32036:142033,CONC(=O)c1ccc(C#CCn2cc([C@@]34CCCN3C[C@H](F)C4)nn2)c(C(F)(F)F)c1,VXPJJGKDXRZGQS-UZLBHIALSA-N
rxn:3:50803:39714:128088,Cc1cc(C)c(CCC(NC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)C(C)(C)C)c(C)c1,BDPKVXZTDRPJPC-UHFFFAOYSA-N
rxn:3:60338:23188:95130,Cc1ccccc1CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)c2)CC1,SSZWUOHWLZQXFT-UHFFFAOYSA-N
rxn:3:60582:1672:93288,C=CC[C@H](C(=O)NC1(c2ccc(C)cc2)CC(F)C1)n1cc(-c2cc(F)c(F)c(F)c2F)nn1,KFGYVPRGZNCGJH-RSGHMTPZSA-N
rxn:3:60582:2607:66236,C=CC[C@H](C(=O)N[C@@H](c1ccccc1)C1CC1)n1cc(-c2cccc(C=C)c2)nn1,JGCLUQQKGSJRJX-RPWUZVMVSA-N
rxn:3:60338:2758:122064,CCc1cccc(CC)c1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1,HRDISVVFRXJHBL-UHFFFAOYSA-N
rxn:3:41420:23627:88237,CC(c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1)n1cc(C(F)F)cn1,FEAJONOTJKBMPM-UHFFFAOYSA-N
rxn:3:60338:32083:103106,C=C1CC(c2cn(-c3cc(C(=O)N[C@]4(C)C[C@H]4c4ccccc4)ccc3C(F)(F)F)nn2)C1,UVLJZGPEHIEPRM-GBXCKJPGSA-N
rxn:3:41420:31836:88237,Cc1cc(C#N)ncc1-c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,YLTKESZYXGATNR-UHFFFAOYSA-N
rxn:3:60338:2123:111135,O=C(N[C@@H](c1ccc2c(c1)CCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,XLEASHBPTDLSAG-ZTDHTWSHSA-N
rxn:3:60338:32621:102852,Cc1cccc2c1[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c1)CC2,OOQBDSSENBYLLT-IEBWSBKVSA-N
rxn:3:44848:31814:73435,Cc1cc(C#CCCn2cc(C3(CN(C)C)CC3)nn2)cnc1C(=O)Nc1cc2c(cc1OCC1CC1)OCO2,JKAPFNUAYUHZAR-UHFFFAOYSA-N
rxn:3:60338:32621:140697,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccoc1,FDFMGCBVHPKGIK-XLIONFOSSA-N
rxn:3:50803:32416:163798,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC(Cc4cccc5ccccc45)C(C)(C)C)cc3)nn2)C1,MBOMJSHJBRIMKA-UHFFFAOYSA-N
rxn:3:60338:3205:130580,Cc1ccccc1[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)C1CCCC1,IBHIIOUEOKIEAC-RUZDIDTESA-N
rxn:3:50803:2758:74909,Cc1cccc(C)c1OCCCNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,GTNHWEZTQATGTJ-UHFFFAOYSA-N
rxn:3:60338:32416:87261,CC1(C#N)CC(c2cn(-c3cc(C(=O)NC4(CC5Cc6ccccc6C5)CC4)ccc3C(F)(F)F)nn2)C1,AAIVOCZIMZSGNY-UHFFFAOYSA-N
rxn:3:50803:12191:88025,O=C(NC1(Cc2ccccc2)CCC1)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,MSXOAZWCJCASSG-FCHUYYIVSA-N
rxn:3:47746:2577:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C(C)(C)CF)nn3)c(F)cc2c1=O,YTQCHFVWBXYTRX-UHFFFAOYSA-N
rxn:3:60338:32621:66981,O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,HMXXLMMXYHIGDH-SFHLNBCPSA-N
rxn:3:60338:28725:84183,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)c1)c1ccc2c(c1)OCCCO2,MIBXHOCSKTXEBN-SNKASBEKSA-N
rxn:3:50803:23188:81335,N#CC1(Cc2cn(-c3ccc(C(=O)NC[C@]4(c5ccccc5)C[C@@H](F)C4)cc3)nn2)CC(F)(F)C1,XIFROKXDRAZRAU-IHRKKFBRSA-N
rxn:3:59820:39535:92846,CC1(C)C2CCC(C2)C1(C)NC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,GJTIILMRKJIEME-UHFFFAOYSA-N
rxn:3:50803:3846:139092,Cc1cccc(C(F)(F)C(C)NC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)c1C,LVDQRGVBFJWWRC-UHFFFAOYSA-N
rxn:3:60338:32622:87802,O=C(NC(Cc1ccccc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,BVZNDVOPYUERDN-BBQAJUCSSA-N
rxn:3:60338:28725:105471,COc1ccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)c2)cc1OC,AURPZKFOKLOWSQ-HJJVPOFPSA-N
rxn:3:60338:32622:133504,O=C(Nc1c(C2CC2)ccc2c1CCC2)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,PDHTYMZUBCTPDE-SFHVURJKSA-N
rxn:3:59820:39338:71234,COc1cc2c(cc1C)OCC[C@H]2NC(=O)c1cc(-n2cc(C3CCC(C)CC3)nn2)cc(C(F)(F)F)c1,CNBBWDQYODRTDA-OGRDWSCISA-N
rxn:3:60338:39496:133899,CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccc(OC)cc1C,CVFYIKSFCWDMQT-UHFFFAOYSA-N
rxn:3:50803:3205:106612,CC1(CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)COc2ccccc21,UTUWFPPLBPMNRX-UHFFFAOYSA-N
rxn:3:60582:1154:140353,C=CC[C@H](C(=O)NC(C1CC1)C1CC1)n1cc(-c2cccc(C)c2F)nn1,HAHONQLIAAOYGE-GOSISDBHSA-N
rxn:3:60338:11968:68650,COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,JLXWGEAGZSUVFR-QFIPXVFZSA-N
rxn:3:60338:32416:134752,CC1(C#N)CC(c2cn(-c3cc(C(=O)NCC4(C5CCOCC5)CC4)ccc3C(F)(F)F)nn2)C1,QMQQWICNRXBBEV-UHFFFAOYSA-N
rxn:3:50803:23188:83054,Cc1ccc2c(c1)CC(CNC(=O)c1ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc1)O2,ZHOVLBRZRLTPDR-UHFFFAOYSA-N
rxn:3:59969:22934:115833,Cc1cc(C)nc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccc(CC(C)C)cc5)C5CC5)C[C@@H]34)nn2)c1,ZDJJVHCJHXANHC-RJTVTVFQSA-N
rxn:3:60338:6155:81218,CCC(C)[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1c(C)cc(C)cc1C,SJFMMEBMTXPDOJ-RYDFDWSBSA-N
rxn:3:60338:2123:98820,CCC(C)(C)[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc(C)o1,LHFDHHVBMKTFFO-UGNFMNBCSA-N
rxn:3:56855:17628:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3cc(C4CCC4)n(CCC#N)n3)nn2)c(C(F)(F)F)c1,ALMGEAHAILDLQF-UHFFFAOYSA-N
rxn:3:50803:23188:73589,COc1ccc2c(c1)CC[C@H]2NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,UYURQQIDVISKLI-JOCHJYFZSA-N
rxn:3:60580:1154:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2cccc(C)c2F)nn1,SLYCJOSHDMFPKK-PVARCSIZSA-N
rxn:3:60338:12191:73589,COc1ccc2c(c1)CC[C@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,CZGFMRXFQBAQNE-CEWLAPEOSA-N
rxn:3:50803:12191:120000,Cc1ccc(CCNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)c(C)c1,IJXQTIPVHVCTTH-FCHUYYIVSA-N
rxn:3:50803:32622:139217,Cc1ccccc1CC(C)NC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1,CNANEPPILFBTEL-OZBJMMHXSA-N
rxn:3:60338:32622:128265,Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)C2CCC(C)CC2)o1,MVEHCSSLCSKUJB-NJDHPXDTSA-N
rxn:3:60338:8818:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C45CCC(F)(CC4)C5)nn3)c2)c(C)c1,KQHVVXRNTVMXGX-UHFFFAOYSA-N
rxn:3:50803:23188:76782,CC(C)(CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)Oc1ccccc1,SHFVNCCVRODDOT-UHFFFAOYSA-N
rxn:3:60338:32622:115825,CC1CCC(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)c2ccco2)CC1,LKHPREICIXATOR-ZKCXTPODSA-N
rxn:3:60580:3254:92643,C=CC[C@@H](C(=O)NC1[C@@H]2C[C@@H]2[C@H]2C[C@@H]12)n1cc(-c2ccc(C)c3ccccc23)nn1,OLEKWCASEKAIPZ-GJTYKATRSA-N
rxn:3:60338:32621:101204,Cc1cc(C)c2c(c1)CCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,DUOHWSALIGCKQB-QSVWIEALSA-N
rxn:3:60582:38261:132806,C=CC[C@H](C(=O)NC(C1CCC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,SVBSKBUTVMLTOZ-FIWHBWSRSA-N
rxn:3:60582:38333:89757,C=CC[C@H](C(=O)NC1C(C)OC1C(C)C)n1cc(-c2cccc(F)c2)nn1,NYYQOBIJEXZUGC-FTJCNIKVSA-N
rxn:3:59820:1665:113646,CCONC(=O)c1cc(-n2cc(-c3c(C)cccc3C)nn2)cc(C(F)(F)F)c1,ARCYPRGIIXYVBA-UHFFFAOYSA-N
rxn:3:60582:10955:105551,C=CC[C@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2c(F)cccc2F)nn1,ACIBORGKXKOZOQ-LJQANCHMSA-N
rxn:3:40749:17876:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(-c3nccn3C3CCCC3)nn2)c(F)c1,UUAXGVXXNWJYOZ-UHFFFAOYSA-N
rxn:3:59820:16930:142033,CONC(=O)c1cc(-n2cc(-c3cnn(C(C)C(C)C)c3CC3CC3)nn2)cc(C(F)(F)F)c1,WJOHENGMYGNNEL-UHFFFAOYSA-N
rxn:3:60338:32621:105896,Cc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)cc1,HHJGQKFZBLVYEP-IFMALSPDSA-N
rxn:3:50803:32621:112918,Cc1ccccc1C(F)(F)C(C)NC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1,SVGJJFIDNXTLGS-UHUGOGIASA-N
rxn:3:59820:8716:129189,O=C(N[C@H](CC1CC1)c1ccoc1)c1cc(-n2cc(C3CC3(F)F)nn2)cc(C(F)(F)F)c1,RKTLZLBIQUONBB-QRWMCTBCSA-N
rxn:3:60638:927:137752,Cc1cccc(CC(NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2C)C(C)(C)C)c1,KTYPXOGOKLPPSI-UHFFFAOYSA-N
rxn:3:62819:2643:66849,CC(c1cn(Cc2ccc(C(=O)NC3CC(F)c4ccccc43)cn2)nn1)C1CCCCC1,UJQIHNXCUVQXGA-UHFFFAOYSA-N
rxn:3:60338:3205:107515,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)c1ccoc1,DUFLOYWMJXXMPS-HXUWFJFHSA-N
rxn:3:60582:38590:71719,C=CC[C@H](C(=O)NC1C(C)(C)C1(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,ASHHHUHMDXJLRG-MRXNPFEDSA-N
rxn:3:50803:23188:76093,CC1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CC2CC2C1,BSOWHDYGHVGLOM-UHFFFAOYSA-N
rxn:3:50803:1728:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)CC1,HGYFOGQXNZBANU-UHFFFAOYSA-N
rxn:3:41420:12191:113646,CCONC(=O)c1ccc(C=CCn2cc([C@H]3CCC[C@H]3F)nn2)c(C(F)(F)F)c1,VIKOCOCBJWKBTE-DOTOQJQBSA-N
rxn:3:60338:32622:114641,CCc1ccccc1CC(CC)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,PGXSUABZTYYIRP-BGERDNNASA-N
rxn:4:212083:223165,CC(=O)Nc1ccc(-c2cnc3[nH]cc(C)c3c2Cl)c(Cl)c1C,VNOJOXNEEGKQMC-UHFFFAOYSA-N
rxn:4:182841:226043,COc1c(F)cc(Cl)c(-c2cc3c(cc2Cl)CCC3=O)c1[N+](=O)[O-],NUHFQGNWSKODEC-UHFFFAOYSA-N
rxn:4:218429:226043,COc1c(F)cc(Cl)c(-c2cn(C)c3ncnc(Cl)c23)c1[N+](=O)[O-],FJLCICPKLUKTNH-UHFFFAOYSA-N
rxn:4:217357:228649,Cc1cc(C)c(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c(F)c1,KERYPRPYEJFZCX-UHFFFAOYSA-N
rxn:4:176563:227949,CCC(=O)Oc1ccc(-c2cc(C)c(C#N)c(C)c2)cc1Cl,CHZXMYVBMUXAHG-UHFFFAOYSA-N
rxn:4:205034:228378,N#Cc1ccc(-c2cc(Cl)c(C#N)c([N+](=O)[O-])c2)c(F)c1F,RFCULHDZHZSOCH-UHFFFAOYSA-N
rxn:4:188718:223385,COCc1ccc(-c2cc(C=NO)ccc2Cl)c(OC)n1,MLERZTYEVQNRJL-UHFFFAOYSA-N
rxn:4:205079:228270,COc1cc(Cl)c(C)cc1-c1ncc(OC(C)=O)cn1,LSRIKKQYJHYPFR-UHFFFAOYSA-N
rxn:4:218439:226923,Cc1cc(C2CC2)c(C)cc1-c1c(C)[nH]c2c(Cl)ncnc12,CQZAZIGFPMTSQW-UHFFFAOYSA-N
rxn:4:219798:228421,COc1cc(Cl)cc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)c1F,SGASBXZKJCHIFY-UHFFFAOYSA-N
rxn:4:188744:227578,COc1cc(OC)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)cc1Cl,NZULWSSIFHJOQT-UHFFFAOYSA-N
rxn:4:208874:226043,COc1c(F)cc(Cl)c(-c2c(C)nc(Cl)c([N+](=O)[O-])c2C)c1[N+](=O)[O-],BBMPELZXPHYNNP-UHFFFAOYSA-N
rxn:4:217914:225821,FC(F)(F)c1cc(-c2nc(Cl)n[nH]2)ccc1C1CC1,IQUFOPVVRDMRQE-UHFFFAOYSA-N
rxn:4:178817:227981,CC(=O)Oc1ccc(-c2ccc(C3CC3)cc2Cl)cc1Cl,HYFKOSNHRKWADR-UHFFFAOYSA-N
rxn:4:213484:223282,CCOC(=O)c1[nH]nc(-c2cc(F)c(Cl)c3[nH]ncc23)c1C#N,UBTGZWOYZNCBJR-UHFFFAOYSA-N
rxn:4:204345:228627,CCOC(=O)c1cnc2cc(-c3cc(CC)ccc3Cl)cnc2c1Cl,LZZWFKSABNMHEZ-UHFFFAOYSA-N
rxn:4:198333:224302,Cc1ncc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c(F)c1C,CHAOVKFCSFQEMM-UHFFFAOYSA-N
rxn:4:208474:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C3CC3)nn2)c1F,IMPDQQBCNXJCHU-UHFFFAOYSA-N
rxn:4:219798:227719,FC(F)Oc1cc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)ccc1Cl,ICVYEGIQQCWQIS-UHFFFAOYSA-N
rxn:4:217296:226924,Cc1cc(-c2cc(Cl)c3c(C#N)n[nH]c3c2)c(C)c(C2CC2)c1,HLKDOYKXIWHQIP-UHFFFAOYSA-N
rxn:4:210209:224652,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cn2ncc(Cl)c12,QOUMUYHHIRZNIM-UHFFFAOYSA-N
rxn:4:195161:228511,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CC3)cc2)c1,KFAPGSHFVKWVPM-UHFFFAOYSA-N
rxn:4:196041:226893,O=C1CC(c2cc(F)ccc2-c2cc(Cl)c(C(F)(F)F)cc2F)=NO1,DOQAIPPIYKDHDL-UHFFFAOYSA-N
rxn:4:186223:226340,CCOC(=O)c1cc(C#N)c(-c2cc(C#N)cc(C3CC3)c2Cl)cc1C,KQTVWGFIULGLIU-UHFFFAOYSA-N
rxn:4:191694:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(CON)cc1Cl,PWSFQEFONZGTLX-UHFFFAOYSA-N
rxn:4:188388:226336,CCOC(=O)c1cnc(-c2cc(C#N)c(C3CC3)cc2Cl)c(Cl)c1,ZAYGHGXMSPORDJ-UHFFFAOYSA-N
rxn:4:217356:225766,CCCOc1c(F)cc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(C)c1F,XLLCXRMZGWRTFN-UHFFFAOYSA-N
rxn:4:194805:227111,CC(=O)ON1C(=O)c2cccc3c(-c4c(C)cc(C5CC5)cc4Cl)ccc(c23)C1=O,AJVQMHMEMKEUOK-UHFFFAOYSA-N
rxn:4:206266:225001,Cn1cc(-c2ccc(CN3CCCC(F)C3)cc2)nc1-c1ccccc1C(F)(F)F,CTVGXOVPZQIQQA-UHFFFAOYSA-N
rxn:4:196041:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(F)cc1C1=NOC(=O)C1,UHMGKPCWLPWUTG-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:4:217536:227988,CCn1cc(-c2cccc(C3CC3)c2F)c2ncnc(Cl)c21,YEVCZDLBODYYGO-UHFFFAOYSA-N
rxn:4:218220:227262,CCCOc1cccc(-c2cc3[nH]n[n+]([O-])c3cc2F)c1Cl,MAIMVVFEYXHCDR-UHFFFAOYSA-N
rxn:4:202849:226432,COC(=O)c1cc(-c2ccc(C3CCCC3)nc2F)c(C#N)[nH]1,GFMVFDKTGAWSHA-UHFFFAOYSA-N
rxn:3:56855:3396:88237,CC(C)n1ccnc1-c1cn(CC2CC2c2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,GVDRQSSAQTXVAU-UHFFFAOYSA-N
rxn:3:41420:335:113646,CCONC(=O)c1ccc(C=CCn2cc(Cc3nccn3C)nn2)c(C(F)(F)F)c1,CARQYOQARMHZRA-UHFFFAOYSA-N
rxn:3:60338:32621:123944,Cc1ccccc1C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)C1CCCC1,LOKKLGQGTJHXSK-VGOKPJQXSA-N
rxn:3:40792:2877:112853,C=Cc1ccc(-c2cn(CC=Cc3ccccc3CC(=O)NC(C)C34CC(F)(C3)C4)nn2)cc1,KVPUCKCEZOZWCH-UHFFFAOYSA-N
rxn:3:50803:32416:135234,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC4CC4c4ccc5occc5c4)cc3)nn2)C1,RYSKEFCFZAPEKL-UHFFFAOYSA-N
rxn:3:50803:23188:73385,CC(NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCO2,PDEQZNJPXZWLBD-UHFFFAOYSA-N
rxn:3:50803:3846:95698,CC1(CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)OCCc2ccccc21,KBALVSBMRMRFGY-UHFFFAOYSA-N
rxn:3:50803:23188:78426,N#CC1(Cc2cn(-c3ccc(C(=O)NCCc4ccc5c(c4)CCC5)cc3)nn2)CC(F)(F)C1,NZZAKCFRLKCJBI-UHFFFAOYSA-N
rxn:3:60580:38261:125272,C=CC[C@@H](C(=O)NC1(c2ccccc2)CC(C)C1)n1cc(-c2ccc(F)cc2)nn1,CTCGXIJKJODCJC-NZAVSEOKSA-N
rxn:3:60582:2607:135976,C=CC[C@H](C(=O)NC1(c2ccccc2)CC(F)C1)n1cc(-c2cccc(C=C)c2)nn1,MXSLZCLSIFXDDE-XRODLIKFSA-N
rxn:3:50803:2123:76782,CC(C)(CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)Oc1ccccc1,QCPYOQXHBNDDRG-UHFFFAOYSA-N
rxn:3:50803:23188:76022,COc1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,UYURQQIDVISKLI-QFIPXVFZSA-N
rxn:3:60338:31361:84183,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C#N)C3)nn2)c1)c1ccc2c(c1)OCCCO2,MIBXHOCSKTXEBN-UHFFFAOYSA-N
rxn:3:60338:11968:134331,O=C(N[C@H]1CCCCc2ccccc21)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,XQVATFVVDCGIGD-QFIPXVFZSA-N
rxn:3:60580:2607:134235,C=CC[C@@H](C(=O)NC1(c2ccccc2)CCC1)n1cc(-c2cccc(C=C)c2)nn1,WOJLMVZQSBBXCQ-QHCPKHFHSA-N
rxn:3:60338:32622:84864,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)C1(c2ccccc2)CC1,KBAXHNKAWSZPBK-DAFXYXGESA-N
rxn:3:60338:32083:102852,C=C1CC(c2cn(-c3cc(C(=O)N[C@@H]4CCc5cccc(C)c54)ccc3C(F)(F)F)nn2)C1,ONBVNAIXNGSJFP-HXUWFJFHSA-N
rxn:3:50803:32621:106612,CC1(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)COc2ccccc21,VIGRTSIXTVLCTF-LIXIDFRTSA-N
rxn:3:60338:12191:107515,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccoc1,CGKWBACFUFCCIQ-DFQSSKMNSA-N
rxn:3:60338:8716:122064,CCc1cccc(CC)c1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3(F)F)nn2)c1,AHJRKADJGIRKHF-UHFFFAOYSA-N
rxn:3:60338:2123:138595,COc1ccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)C2CCC2)c(C)c1,UWBHWJGJTHCKCX-BIAFCPFJSA-N
rxn:3:60582:2607:109775,C=CC[C@H](C(=O)N[C@]1(c2ccccc2)C[C@@H](F)C1)n1cc(-c2cccc(C=C)c2)nn1,MXSLZCLSIFXDDE-GZGNHOFSSA-N
rxn:3:50803:32195:75045,O=C(NCC1(c2ccccc2)CC2(CC2)C1)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1,TYHYCUAJSJDTNG-UHFFFAOYSA-N
rxn:3:60338:32622:129189,O=C(N[C@H](CC1CC1)c1ccoc1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,IJPUOADZNJGLCG-QFBILLFUSA-N
rxn:3:59820:39535:125245,CCCONC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1,QLQFAKDLKZFNKD-UHFFFAOYSA-N
rxn:3:59820:39087:131740,Cc1cc([C@H](CC2CC2)NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)oc1C,FSGVRWWIJINIFY-FQEVSTJZSA-N
rxn:3:60580:2607:135976,C=CC[C@@H](C(=O)NC1(c2ccccc2)CC(F)C1)n1cc(-c2cccc(C=C)c2)nn1,MXSLZCLSIFXDDE-LUQTXGNESA-N
rxn:3:60338:2123:115029,Cc1cccc(OC(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c1C,AIUKXHZUHFONMT-UHFFFAOYSA-N
rxn:3:50803:1728:112550,CC1(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)CCCc2ccccc21,HAAHHTXTVDJVKD-UHFFFAOYSA-N
rxn:3:60338:12191:98471,COc1ccc2c(c1C)CCC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,RMTVGKDNVMKTFO-NNWRFLSQSA-N
rxn:3:50803:28725:136285,C[C@@]1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)cc2)C[C@H]1c1ccccc1,BKYCJGKVMMKJKZ-YUAYBTAASA-N
rxn:3:59820:39087:74332,CCCC[C@@H](NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,DWYANCGLZFGUBV-HXUWFJFHSA-N
rxn:3:60582:38890:88471,C=CC[C@H](C(=O)NC1(c2cccc(C)c2)CC(F)C1)n1cc(-c2cccc(F)c2F)nn1,YFVCIGSBHWSFIV-SSSUMRQXSA-N
rxn:3:56120:31499:66398,Cn1nc(-c2cn(CC3CC3c3cc(F)cc(C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)c3)nn2)cc1C(F)F,BUSFJSCGQABKHU-UHFFFAOYSA-N
rxn:3:60580:2607:66915,C=CC[C@@H](C(=O)N[C@@H](C)C1(C)CC1)n1cc(-c2cccc(C=C)c2)nn1,LJKJPEATCPMWCV-KXBFYZLASA-N
rxn:3:60580:2607:109775,C=CC[C@@H](C(=O)N[C@]1(c2ccccc2)C[C@@H](F)C1)n1cc(-c2cccc(C=C)c2)nn1,MXSLZCLSIFXDDE-RSEQLOHWSA-N
rxn:3:60338:2123:101010,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccc2c(c1)OCO2,SZUBZOBOOMBWOW-ROPPNANJSA-N
rxn:3:50803:39714:95130,Cc1ccccc1CC1(NC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)CC1,YDKMPGXSFBHONS-UHFFFAOYSA-N
rxn:3:47746:3297:113646,CCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4(C)CCC4)nn3)c(F)cc2c1=O,ZMNQBXAIRXNLGE-UHFFFAOYSA-N
rxn:3:60338:32622:141390,Cc1ccc([C@H](CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)o1,BKRYMIWXZCVSGX-ICSRJNTNSA-N
rxn:3:49156:2266:87112,COCC(C(=O)NC(C)C(C)C1CC1)n1cc(-c2cc(F)c(F)cc2F)nn1,CWCCPMYIYZCQAV-UHFFFAOYSA-N
rxn:3:60338:6155:129300,Cc1ccc([C@H](CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c(C)c1,DSSGVHFTLZCWIK-NRFANRHFSA-N
rxn:3:60338:14351:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C45CC(C#N)(C4)C5)nn3)c2)c(C)c1,MTYGLPMQSCUEHM-UHFFFAOYSA-N
rxn:3:59820:9154:83471,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NC[C@H]3CC3(F)F)cc(C(F)(F)F)c2)nn1,NSPQBMIFVMNEPR-QGZVFWFLSA-O
rxn:3:50803:12191:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)CC1c1ccccc1,UPPDZAKZHIMPII-XTMJHDMTSA-N
rxn:3:60582:38372:135571,C=CC[C@H](C(=O)NC(c1ccc(C)cc1)C1CC1)n1cc(-c2ccccc2F)nn1,FUUUQZPGFFHSPS-WTQRLHSKSA-N
rxn:3:60338:12104:127758,CCc1cn(-c2cc(C(=O)NCC3(c4c(C)cccc4C)CC3)ccc2C(F)(F)F)nn1,XJCYKRGFBAWHAM-UHFFFAOYSA-N
rxn:3:59820:12104:89371,CCC[C@H](NC(=O)c1cc(-n2cc(CC)nn2)cc(C(F)(F)F)c1)c1ccc(C)cc1,MFYUWGXYIDDION-NRFANRHFSA-N
rxn:3:60338:2123:85530,CCCCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1ccoc1,VIGVFCGYHJYXDS-UHFFFAOYSA-N
rxn:3:50803:32416:112918,Cc1ccccc1C(F)(F)C(C)NC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,DLNAUYFABIMVKX-UHFFFAOYSA-N
rxn:3:50803:927:163798,CC(C)(C#N)CCc1cn(-c2ccc(C(=O)NC(Cc3cccc4ccccc34)C(C)(C)C)cc2)nn1,XWWIFAQXGVZFAD-UHFFFAOYSA-N
rxn:3:60338:32621:112405,COc1ccc([C@@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CCC(F)(F)C4)nn3)c2)c(C)c1,IUSKDSSYIPHYIG-NVXWUHKLSA-N
rxn:3:56855:23773:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C(C)(C)n3cc(F)cn3)nn2)c(C(F)(F)F)c1,SSSLSRJBCWBPFG-UHFFFAOYSA-N
rxn:3:60338:32416:113851,CCC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)c1ccc2c(c1)OCO2,XHOBROLHXCJBAH-UHFFFAOYSA-N
rxn:3:60338:32621:86829,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1)c1ccccc1,KJGWSCWEWSLVQH-KPMSDPLLSA-N
rxn:3:60338:32083:126178,C=C1CC(c2cn(-c3cc(C(=O)NC4CCc5cccc(C)c54)ccc3C(F)(F)F)nn2)C1,ONBVNAIXNGSJFP-UHFFFAOYSA-N
rxn:3:50803:12191:78805,CC1(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)Cc2ccccc2C1,ZJQZUQMPPCKRFY-FCHUYYIVSA-N
rxn:3:50803:179:124889,Cc1cnc(F)c(-c2cn(-c3ccc(C(=O)NC4CC4(C)c4ccccc4C)cc3)nn2)c1,NNIDMJBUWRYCIC-UHFFFAOYSA-N
rxn:3:60338:39399:128639,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCCCCC4)nn3)c2)c(C)c1,BHWVCQZWXUODKL-UHFFFAOYSA-N
rxn:3:49156:38331:99519,COCC(C(=O)NC(C)C1CC12CC2)n1cc(-c2ccccc2C(F)(F)F)nn1,YYEBETYDJCYRCI-UHFFFAOYSA-N
rxn:3:60338:11968:95684,CCC(C)(C)OC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)C(C)(C)C,PYICLQGVOZOBOH-UHFFFAOYSA-N
rxn:3:60338:38940:118756,O=C(N[C@H](c1ccoc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,QTEZFBRTXPCHDL-DEOSSOPVSA-N
rxn:3:41420:23774:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(n4cc(F)cn4)CCC3)nn2)c(C(F)(F)F)c1,CYAWTEZDNVUVNF-UHFFFAOYSA-N
rxn:3:59820:9154:96332,Cc1c2cccn2cc[n+]1Cc1cn(-c2cc(C(=O)NOCC3CC3)cc(C(F)(F)F)c2)nn1,NUMNPQLDCGPIKE-UHFFFAOYSA-O
rxn:3:43543:12191:113646,CCONC(=O)c1cc(C#CCn2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,AZUMVAOBCVCROI-DLBZAZTESA-N
rxn:3:60580:38333:79411,C=CC[C@@H](C(=O)NC(CC1CC1)C1CC1)n1cc(-c2cccc(F)c2)nn1,UIOOUOYLPDEXLN-IJHRGXPZSA-N
rxn:3:60338:32621:110701,O=C(NC[C@@]1(c2ccccc2)CC1F)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,IZRQGIMVWHSFKC-ONVWQOPBSA-N
rxn:3:59820:12104:87763,CCc1cn(-c2cc(C(=O)N[C@H](CC)c3ccc(C)c(C)c3)cc(C(F)(F)F)c2)nn1,HWCFTSXPCUMODH-OAQYLSRUSA-N
rxn:3:60580:38372:105551,C=CC[C@@H](C(=O)NCC(C1CC1)C1CC1)n1cc(-c2ccccc2F)nn1,KORKZTDODFQXBM-FQEVSTJZSA-N
rxn:3:50803:12191:128133,COc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)cc1,URNSUZOEPPFHOW-LDJQHZOJSA-N
rxn:3:60338:808:105172,CCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)c1cc(C)ccc1C,CZLCOOPMCLYKJV-UCSBTNPJSA-N
rxn:3:59820:2758:94493,CC(C)(CCNC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1)C1CC1,ICOUUFPGWIKESW-UHFFFAOYSA-N
rxn:3:44848:39055:88237,Cc1cc(C#CCCn2cc(-c3cnc4ccccn34)nn2)cnc1C(=O)NOC1CC1,UAGFOSRYKQGBKB-UHFFFAOYSA-N
rxn:3:50803:6549:100376,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC(F)(F)c3cccc4ccccc34)cc2)nn1,MJEHINDXVMBHTL-UHFFFAOYSA-N
rxn:3:60338:11968:78418,COc1ccc2c(c1)CCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,YUTHGWBZOVESOR-UHFFFAOYSA-N
rxn:3:60580:881:106201,C=CC[C@@H](C(=O)NC(C)C1(C)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,IIRFKNWSSSWBSF-IBYPIGCZSA-N
rxn:3:60580:38894:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(-c2cc(C)ccc2F)nn1,DZVPCHXTUMPLBA-IBGZPJMESA-N
rxn:3:43200:2659:88237,CC(C)(F)C(C)(C)c1cn(CC#Cc2cc(F)c(F)cc2C(=O)NOC2CC2)nn1,CZLKUXKPUJDTDY-UHFFFAOYSA-N
rxn:3:50803:6549:108340,CC(CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1cccc2ccccc12,BNGGXFQBGHYMRW-UHFFFAOYSA-N
rxn:5:198663:223456:223416,O=c1ccc(-c2cc3cc(-c4c[nH]c5ncccc45)ccc3cn2)n[nH]1,NOPOEQGXGDAECX-UHFFFAOYSA-N
rxn:5:199092:223373:223315,Cc1cc(-c2c(F)ccc3[nH]ncc23)c2nccc(-c3c(C)ccc4[nH]ncc34)c2c1,KTQVTAWEKPCHCY-UHFFFAOYSA-N
rxn:5:180876:223324:228200,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccnn1C1CCCC1,RGLRUEZSEBZLEG-UHFFFAOYSA-N
rxn:5:195798:226349:223456,CC(C)(C)Oc1cc(F)cc(-c2cnc(-c3ccc(=O)[nH]n3)c(C3CC3)c2)c1,GPGKBFVASXZFKI-UHFFFAOYSA-N
rxn:5:197491:227074:223248,CCOc1c(C)cc(C)cc1-c1cc2c(CC)c[nH]c2cc1-c1cnc2[nH]c(=O)ccc2c1,RGNNWVFXTNARKS-UHFFFAOYSA-N
rxn:5:194934:223365:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2[nH]ncc2cc1F,ITKBNDLVKNFORD-UHFFFAOYSA-N
rxn:5:179393:223456:226134,Cc1c(-c2cc(OC3COC3)cc(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,VJJNHNNUDMWNCO-UHFFFAOYSA-N
rxn:5:182581:226412:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(F)cc(N2CCCC2)c1,FABIWUZLALDSBG-UHFFFAOYSA-N
rxn:5:198636:225862:223456,Cc1cnn(-c2cc(F)cc(-c3cccc4cc(-c5ccc(=O)[nH]n5)ncc34)c2)c1,ZLRKXSNLMPBDGH-UHFFFAOYSA-N
rxn:5:181576:223456:227341,CC(C)Oc1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C)c1F,OJVZSTQEAIZGBM-UHFFFAOYSA-N
rxn:5:179194:225870:223456,O=c1ccc(-c2ccc(-c3cc(F)cc(N4CCOCC4)c3)c(OC3CC3)c2)n[nH]1,BSNOASKHLKVHQW-UHFFFAOYSA-N
rxn:5:194934:228027:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1ccc2cncnc2c1,RQCBAFDADPBOAZ-UHFFFAOYSA-N
rxn:5:196356:223456:228933,COc1cc(F)c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccn3)cc2)cn1,GCYHFQYRXBHIOO-UHFFFAOYSA-N
rxn:5:182143:226134:223456,COc1c(-c2cc(C#N)cc(C3CC3)c2C)cc(-c2ccc(=O)[nH]n2)c2occc12,OQVNPXJWQAXYRD-UHFFFAOYSA-N
rxn:5:182891:223456:226139,O=c1ccc(-c2cccc3c2CCC3c2cc(C3CC3)cnc2C2CC2)n[nH]1,LTXVESIWKZXOTA-UHFFFAOYSA-N
rxn:5:181409:223456:227826,CC(C)(C)c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)c1,XGNNGIGMPIUZHB-UHFFFAOYSA-N
rxn:5:180876:223456:227669,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(F)c(OC)c1F,CXXQQDJYKJHEBJ-UHFFFAOYSA-N
rxn:5:182891:223456:227459,Cn1ncc2cc(F)c(C3CCc4c(-c5ccc(=O)[nH]n5)cccc43)cc21,OFIVELOCCPCKBD-UHFFFAOYSA-N
rxn:5:182504:227035:223456,Cc1cc(-c2cc(C#N)cc(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,JFMDUJHPSXUYIT-UHFFFAOYSA-N
rxn:5:179551:223456:226412,CCOc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(F)cc(N2CCCC2)c1,KHPRSXNOURLDLK-UHFFFAOYSA-N
rxn:5:199281:223248:228204,Cc1cc(C#N)c(F)c(-c2cc3c(cc2-c2cnc4[nH]c(=O)ccc4c2)CCC(=O)N3C)c1,ADKIRFMYQXKCFA-UHFFFAOYSA-N
rxn:5:194447:223341:223456,CCCc1cc(-c2ccc(=O)[nH]n2)c2ccc(-c3ccc4c(c3)CC(=O)N4)c(C)c2n1,KXHVMRGDGMOZSN-UHFFFAOYSA-N
rxn:5:195464:227107:223456,Cc1cc(-c2ccc(=O)[nH]n2)c(C#N)c(-c2cc(C)cc(C3CC3)c2F)c1,JFIPGWQKDWYKFM-UHFFFAOYSA-N
rxn:5:195796:223248:225403,COc1ncc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)ccc2-c2ccccc2)c1C,BJWVKEZQDHPZEG-UHFFFAOYSA-N
rxn:5:179392:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2COC2)cc(C#N)cc1C1CC1,GHUJKKXYHXGPPX-UHFFFAOYSA-N
rxn:5:196765:228648:223456,Cc1cc(C)c(F)c(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)c1,YIRUPOATXHLFAF-UHFFFAOYSA-N
rxn:5:179872:226676:228757,COc1cnc(C)cc1-c1cccc(C#Cc2ccccc2-c2ccc(-n3cccn3)cc2F)c1,KCQQIKSLZQRPDF-UHFFFAOYSA-N
rxn:5:195609:228120:223248,CCOc1ncc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc(C)cc1[N+](=O)[O-],GFUIEGASTLCFNP-UHFFFAOYSA-N
rxn:5:198435:223456:225815,O=c1ccc(-c2cc(-c3ccc(C4CC4)cc3C(F)(F)F)cc3oncc23)n[nH]1,UOJJZPNFXWRBGX-UHFFFAOYSA-N
rxn:5:198237:223456:225857,Cc1ccn(-c2cc(F)cc(-c3cnc(-c4ccc(=O)[nH]n4)cc3C)c2)n1,HAVJXLNXEYJUSB-UHFFFAOYSA-N
rxn:5:198750:227113:223456,Cc1cc(F)c(C2CC2)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,BHIMVHAFCNVSLK-UHFFFAOYSA-N
rxn:5:198750:225815:223456,O=c1ccc(-c2cccc3cc(-c4ccc(C5CC5)cc4C(F)(F)F)cnc23)n[nH]1,IAPWAUIYEJAOMG-UHFFFAOYSA-N
rxn:5:198543:223456:227975,C[Si](C)(C)c1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)c1,LLTBSRJDGXAGJD-UHFFFAOYSA-N
rxn:5:199129:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCCN=C3)c1F,CSQPCSQGEMOHSX-UHFFFAOYSA-N
rxn:5:182891:228980:223464,C#Cc1cccc(-c2cccc3c2CCC3c2cc[nH]c2)c1,GDHGYTCGSUPZGT-UHFFFAOYSA-N
rxn:5:180880:228018:223456,C#Cc1cc(-c2cc(F)cc(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,IQANQHHYDCBQMZ-UHFFFAOYSA-N
rxn:5:179537:226420:223456,CCOc1cc(C)c(-c2ccc(F)c(N3CCCC3)c2)cc1-c1ccc(=O)[nH]n1,PLSYDGNJAQYXNY-UHFFFAOYSA-N
rxn:5:198663:223456:228597,Cc1cccc(C#N)c1-c1ccc2cnc(-c3ccc(=O)[nH]n3)cc2c1,KIUOTQRMKJZHFS-UHFFFAOYSA-N
rxn:5:194936:223456:227124,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C(C)(C)C)cc1F,PCCGYYUBVYWCAL-UHFFFAOYSA-N
rxn:5:189579:223233:228757,COc1cnc(C)cc1-c1cc(C)c(OCc2cccnc2)cc1-c1ccc(-c2ccn[nH]2)cc1,WGJWLAGPVLCHOE-UHFFFAOYSA-N
rxn:5:195318:223456:227874,COc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C)c3occc3c2)n1,ZNARALMGLUAWBQ-UHFFFAOYSA-N
rxn:2:125298:124133,c1ccc2c(c1)CCCCCC2Nc1cccn2c(C3CCC3)nnc12,LUDWFIZQZMAWJJ-UHFFFAOYSA-N
rxn:2:167192:114680,COc1ccc(Cn2[nH]c(=O)cc2NC2c3ccc(OC)cc3OC2(F)F)c(OC)c1,JYOLUMVSPYLFRK-UHFFFAOYSA-N
rxn:2:76605:142123,CCC(C)Cc1nnc2c(NC(c3cc(C)cc(C)c3)C(C)(C)CC)nccn12,PXTOSEZMMBMTIA-UHFFFAOYSA-N
rxn:2:153842:127420,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1ccc(C)c(OC)c1,SNTZSIRQIUPWBA-UHFFFAOYSA-N
rxn:2:74284:144905,Cc1cc(C(C)Nn2ccnn2)c2cccc(C(C)C)c2n1,LYIYPDQKHFVZPA-UHFFFAOYSA-N
rxn:2:97547:149495,CCc1[nH]c(=O)[nH]c(=O)c1NC1CCc2cc(-c3cc(OC)ccc3OC)ccc2C1,LMNFHLSDOQQFJW-UHFFFAOYSA-N
rxn:2:140661:131155,Cc1ccccc1C(Nc1nccn2c(CC3CCCC3)nnc12)C1(C)CC1,CQHHQYGJJGETDD-UHFFFAOYSA-N
rxn:2:74989:171574,CCCn1nnnc1-c1ncccc1NC(C)c1cc(C)ccc1-c1ccc2ccn(C)c2c1,HPGLTSUHWXNSIH-UHFFFAOYSA-N
rxn:2:139097:156925,CCCn1ccc(NC2CCCc3ccc(-c4c[nH]c5cccnc45)cc32)nc1=O,YWQCXFGTLSJHJA-UHFFFAOYSA-N
rxn:2:72417:172877,CCn1nnnc1-c1ccncc1NC1CCc2cc(C)c(-c3ccc4c(ccn4C)c3)cc21,OTVIHXNBUAFSTR-UHFFFAOYSA-N
rxn:2:115820:104272,Cc1cc(C(F)(F)c2nnn[nH]2)ncc1NC(CCC(C)C)c1ccoc1,SOSPQHSBLBGATR-UHFFFAOYSA-N
rxn:2:73954:159836,CCOc1cc(C)c(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CO3)c(C)c1,USRNIBNZSCESGD-UHFFFAOYSA-N
rxn:2:153842:101429,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(OC3CCC3)c2)cc1,KOAPXCPPVHURDP-UHFFFAOYSA-N
rxn:2:131134:159190,Cc1cc(C(C)Nc2ncnn3ncc(C)c23)ccc1-c1cnc2cc[nH]c2c1,XHLQGQNACMCZMJ-UHFFFAOYSA-N
rxn:2:139097:169750,CCCn1ccc(NC2CCCc3ccc(-c4ccc5[nH]cnc5c4C)cc32)nc1=O,ZCVPBMNSIOGWMI-UHFFFAOYSA-N
rxn:2:92233:121548,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(N3CCCC3)cc21,RLTZUMPALLIICW-UHFFFAOYSA-N
rxn:2:140661:138649,Cc1ccc(C)c(C(Nc2nccn3c(CC4CCCC4)nnc23)C(C)C)c1,SCFSUGTWMIUOOD-UHFFFAOYSA-N
rxn:2:113501:144917,CCn1c(=O)[nH]c2cc(NC3CCOc4ccc(-c5ccc(C)cn5)cc43)ccc21,UJDONRXEGMXVEV-UHFFFAOYSA-N
rxn:2:68960:161117,Cc1ccc(C(C)Nc2n[nH]c(=O)n2C)c(=O)n1Cc1ccc(C(C)(C)C)cc1,YQXINHXDHKBNQT-UHFFFAOYSA-N
rxn:2:156874:166003,CCOc1ccc(-c2nnnn2CC)cc1NC1CCc2ccc(-c3cc[nH]c3)cc21,ROHUTNLEJYRNCX-UHFFFAOYSA-N
rxn:2:141733:166104,Cc1nc2ccc(-c3ccc4c(c3)C(Nc3[nH]nc(C5CCC5)c3C)CC4)nc2[nH]1,PTNGZPZUUFSQMP-UHFFFAOYSA-N
rxn:2:133969:156925,O=c1nc(NC2CCCc3ccc(-c4c[nH]c5cccnc45)cc32)ccn1C1CCCC1,BXNNLECNZQAKQD-UHFFFAOYSA-N
rxn:2:108222:142427,Cc1cc(C(C)Nc2ccc(OC3CC3)nn2)ccc1-c1ccc2o[nH]c(=O)c2c1,JHDDNYNSQKXTBN-UHFFFAOYSA-N
rxn:2:138879:130381,Cc1nc2c(NC(C)c3cc(C)c4c(c3C)CCCCO4)n[nH]c(=O)n2n1,IOZVRMYMEVQIIF-UHFFFAOYSA-N
rxn:2:74989:155567,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c2c(C)c(C)oc12,VJTJUZGOLQPNBX-UHFFFAOYSA-N
rxn:2:68063:161117,CCn1c(NC(C)c2ccc(C)n(Cc3ccc(C(C)(C)C)cc3)c2=O)n[nH]c1=O,ZKVRVESFCUHHEU-UHFFFAOYSA-N
rxn:2:133962:70782,Cc1cccc(C)c1C(Nc1[nH]nc(CC(C)C(C)(C)C)c1C)C1CC1,BCLHQHIFTQFJLD-UHFFFAOYSA-N
rxn:2:157493:104272,CC(C)CCC(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)c1ccoc1,PAXUUFYJHLERLN-UHFFFAOYSA-N
rxn:2:112084:124140,C[Si]1(C)CCC(Nc2nncn2CC2CC2)C1,XOLJFBUDLIWTDT-UHFFFAOYSA-N
rxn:2:138879:93151,Cc1nc2c(NC(C)c3[nH]c4c(c3C)CCCC4)n[nH]c(=O)n2n1,QEWJGHPVGRROPF-UHFFFAOYSA-N
rxn:2:135685:113058,CCn1nnnc1-c1ncccc1NC1CC(c2ccccc2C)C1,XEAUFYWCRWIILS-UHFFFAOYSA-N
rxn:2:138879:152181,Cc1nc2c(NC(C)c3nc(-c4ccc(C(C)(C)C)cc4C)c[nH]3)n[nH]c(=O)n2n1,QFYBOCBBTPXYAF-UHFFFAOYSA-N
rxn:2:138879:149333,COc1cc(-c2ccc(N3CCCC3)nc2)ccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,IHWYNQUHBVKMIY-UHFFFAOYSA-N
rxn:2:140661:130245,Cc1cccc(C(Nc2nccn3c(CC4CCCC4)nnc23)C2(C)CC2)c1C,AQHDBYVXMRFPGY-UHFFFAOYSA-N
rxn:2:74989:173026,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc(C)cc2)n(C2CC2)c1C,RRIICSAYBJWYSV-UHFFFAOYSA-N
rxn:2:73951:172838,Cc1cc(-c2cc3cccc(C)c3[nH]2)ccc1C(C)Nc1cn[nH]c(=O)c1,GJZVWBMNDKRRLC-UHFFFAOYSA-N
rxn:2:83428:161117,Cc1ccc(C(C)Nc2n[nH]c(=O)[nH]c2=O)c(=O)n1Cc1ccc(C(C)(C)C)cc1,HVEGMDLWHOSXEC-UHFFFAOYSA-N
rxn:5:180874:225396:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccccc2C)cc1,GASYXLYOUJPHHW-UHFFFAOYSA-N
rxn:5:180146:223456:226134,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C#N)cc(C4CC4)c3C)c2)cc1,BKAKDNIIUOKFRC-UHFFFAOYSA-N
rxn:5:198636:226422:223456,O=c1ccc(-c2cc3cccc(-c4cc(F)ccc4N4CCCC4)c3cn2)n[nH]1,ALGSDVWDOBSFIH-UHFFFAOYSA-N
rxn:5:188955:223248:227548,CCOc1ccc(F)c(F)c1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccnc1OCC(C)C,ZDTWPRWIUUFXOE-UHFFFAOYSA-N
rxn:5:181408:228666:223456,O=c1ccc(-c2ccc(-c3ccc4ocnc4c3)c(C3CC3)c2)n[nH]1,HQMIRRJQXVTYLB-UHFFFAOYSA-N
rxn:5:182817:223456:226676,O=c1ccc(-c2cccc3cc(-c4ccc(-n5cccn5)cc4F)ccc23)n[nH]1,TZDKNTCTURGGSM-UHFFFAOYSA-N
rxn:5:195924:223456:227447,O=c1ccc(-c2cc(-c3c(F)ccc(C4CC4)c3F)c(-c3ccoc3)cn2)n[nH]1,SYXGOIZPUZJSHZ-UHFFFAOYSA-N
rxn:5:195525:227102:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C(C)(C)C)ccc1F,WLFBSUMPPKQANN-UHFFFAOYSA-N
rxn:5:198527:223456:227373,O=c1ccc(-c2ccc3c(-c4cccc(-n5cccn5)c4)c[nH]c3c2)n[nH]1,BJLWESPSUZQLOY-UHFFFAOYSA-N
rxn:5:198418:223456:227034,N#Cc1cccc(C2CC2)c1-c1noc2c(-c3ccc(=O)[nH]n3)cccc12,BRTAHSSNGWSZPQ-UHFFFAOYSA-N
rxn:5:195525:226925:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)cc(C)c1C,JDOQVLINWTXEMM-UHFFFAOYSA-N
rxn:5:199092:223315:223373,Cc1cc(-c2c(C)ccc3[nH]ncc23)c2nccc(-c3c(F)ccc4[nH]ncc34)c2c1,QUWGUJRPGUYNDE-UHFFFAOYSA-N
rxn:5:195465:223456:227975,Cc1c(-c2ccc(=O)[nH]n2)ccc(C#N)c1-c1cccc([Si](C)(C)C)c1,QHLYSSNQTYSBCQ-UHFFFAOYSA-N
rxn:5:198474:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ocnc23)cc(C2CC2)c1,KXAFNARIFWHVOO-UHFFFAOYSA-N
rxn:5:183189:227834:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OC(C)(C)OC3)ccc1C1CC1,DJEGTGDRIXQGPQ-UHFFFAOYSA-N
rxn:5:192084:223456:225697,N#CC1(c2ccc(-c3ccc(=O)[nH]n3)cc2-c2cncc(-c3ccc(F)cc3)c2)CC1,DDNDBMZWFQZMBF-UHFFFAOYSA-N
rxn:5:180232:223456:223365,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cc2[nH]ncc2cc1F,HYYHVYCDCYQQHK-UHFFFAOYSA-N
rxn:5:194936:223456:228416,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1c(F)cc(F)cc1OC,VDSWPSQXYLUPHU-UHFFFAOYSA-N
rxn:5:196190:228832:223456,Cc1cc(F)c(F)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2-n2cccc2)c1,WAMPUZYDDSITIJ-UHFFFAOYSA-N
rxn:5:198200:223234:227115,Cc1cc(-c2cc[n+]([O-])cc2-c2ccc(-c3ncc[nH]3)cc2)c(F)cc1C1CC1,RKKJXSMBHGHWQN-UHFFFAOYSA-N
rxn:5:197566:223456:226133,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C2CC2)cc(C#N)c1C,UGSFKMYFPANPLG-UHFFFAOYSA-N
rxn:5:195299:226924:223456,COc1cc(-c2cc(C)cc(C3CC3)c2C)cnc1-c1ccc(=O)[nH]n1,DIVNBEXUQWLOCE-UHFFFAOYSA-N
rxn:5:198750:227107:223456,Cc1cc(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c(F)c(C2CC2)c1,FWQLFGWXFUOGBD-UHFFFAOYSA-N
rxn:5:195525:226670:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(-n2cccn2)c1,KCWRTOZTVNFWML-UHFFFAOYSA-N
rxn:5:195790:223456:228514,O=c1ccc(-c2cc(C3CC3)c(-c3cccc(C4CC4)c3)cn2)n[nH]1,FGLVETZGRRZHIM-UHFFFAOYSA-N
rxn:5:198666:223456:227673,CC(F)(F)c1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1F,MHFWFBZVMKNSMW-UHFFFAOYSA-N
rxn:5:194244:223233:227115,COC(=O)c1cc2cc(-c3ccc(-c4ccn[nH]4)cc3)ccc2c(-c2cc(C)c(C3CC3)cc2F)n1,LMJKWJGIJVHVBS-UHFFFAOYSA-N
rxn:5:180882:223456:225820,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(C2CC2)cccc1C(F)(F)F,CEBZMMXMGRPWNB-UHFFFAOYSA-N
rxn:5:195793:227107:223456,COc1c(-c2ccc(=O)[nH]n2)ncc(-c2cc(C)cc(C3CC3)c2F)c1C,TWPOPGGSQNGHOT-UHFFFAOYSA-N
rxn:5:194934:225817:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(C(F)(F)F)c(C2CC2)c1,KIACXLMAHZQAQP-UHFFFAOYSA-N
rxn:5:182641:229332:223312,c1cc(-c2coc3cc(-c4ccc(C5CNC5)cc4)ccc23)co1,DWOUXSZIPBWUSV-UHFFFAOYSA-N
rxn:5:182576:223315:223373,Cc1cc(-c2c(F)ccc3[nH]ncc23)c(C)cc1-c1c(C)ccc2[nH]ncc12,QQKROHVREVUUAV-UHFFFAOYSA-N
rxn:5:192168:226917:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c(OC(C)C)c2)cc(C(C)(C)C)c1,OCEOUSWYYKRVAF-UHFFFAOYSA-N
rxn:5:177274:223456:226369,Cc1ccccc1-n1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2COC(C)C)cn1,XUVBISPLGBDZLQ-UHFFFAOYSA-N
rxn:5:196333:223456:223112,CC(C)c1ccc2[nH]ncc2c1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,ZZWNPXCUSPZUBB-UHFFFAOYSA-N
rxn:5:194943:223456:227107,Cc1cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2C#N)c(F)c(C2CC2)c1,LVBUZKOICQSYQZ-UHFFFAOYSA-N
rxn:5:198750:227828:223456,Cc1c(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)cccc1C1CC1,OVNYQGZSVKAKST-UHFFFAOYSA-N
rxn:5:198685:227872:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2c(c1)CCC2=O,PBNXITRNTBSWRH-UHFFFAOYSA-N
rxn:5:194936:223456:227560,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(OC)c(C(F)F)c1,NVBIBYPEJWUMEY-UHFFFAOYSA-N
rxn:5:182891:223456:227076,CCC(C)c1ccc(F)c(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c1,LBYKSIOGGHJGDT-UHFFFAOYSA-N
rxn:5:194934:225819:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C(F)(F)F)ccc1C1CC1,XLKUHGQXMAQLHL-UHFFFAOYSA-N
rxn:5:180880:223456:228315,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(OCC)ncc2F)c1,WIDQIPJNPRVQEQ-UHFFFAOYSA-N
rxn:5:195798:228018:223456,O=c1ccc(-c2ncc(-c3cc(F)cc(C4CC4)c3)cc2C2CC2)n[nH]1,PUMUAZJZNSMPSY-UHFFFAOYSA-N
rxn:5:182849:226142:223456,O=C1CCc2cc(-c3ccc(=O)[nH]n3)cc(-c3cccc(OC4CCCC4)c3)c21,CSRGABBPLNIMPU-UHFFFAOYSA-N
rxn:5:182892:228740:223456,N#Cc1ccc(-c2ccc3c(c2)CCC3c2ccc(=O)[nH]n2)c(F)c1,RVBJWKRAJGCVLA-UHFFFAOYSA-N
rxn:5:195077:223248:227589,Cc1cc(OC(F)F)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cccc2[N+](=O)[O-])c1,ZLZXMYLRRMICAE-UHFFFAOYSA-N
rxn:5:196765:223466:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cn[nH]c1,OFAIGABHVISQBT-UHFFFAOYSA-N
rxn:5:192424:223335:223456,O=c1ccc(-c2ccc(Oc3ccc(-c4c(F)ccc5[nH]ccc45)cc3)nc2)n[nH]1,RRZPNDXCRYVZDS-UHFFFAOYSA-N
rxn:5:197566:223456:223335,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1c(F)ccc2[nH]ccc12,CWNWMMNFXWQKSH-UHFFFAOYSA-N
rxn:5:194934:223086:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1cc2[nH]ncc2cc1C(F)(F)F,QPOIADZPAOLPDC-UHFFFAOYSA-N
rxn:5:191336:226693:223456,N#CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(-c3ccoc3)nc2F)c1,HSZFQDDAVPXZSG-UHFFFAOYSA-N
rxn:5:195525:227035:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C#N)cc(C2CC2)c1,HEWHIQWVDXXFBZ-UHFFFAOYSA-N
rxn:5:194950:225815:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)cc1C(F)(F)F,KTAGFVBBDFNMMT-UHFFFAOYSA-N
rxn:5:181957:223416:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c[nH]c3ncccc23)cc1,HSEUIGQYVDVGIY-UHFFFAOYSA-N
rxn:5:178975:226133:223456,CCOc1ccc(-c2cc(C3CC3)cc(C#N)c2C)cc1-c1ccc(=O)[nH]n1,NTVZWQXNGNOKGV-UHFFFAOYSA-N
rxn:5:198435:223304:223456,Cc1cc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)ccc2[nH]1,PNVNTFGTLPJMAI-UHFFFAOYSA-N
rxn:5:181409:223456:227964,CC1(c2cncc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C3CC3)c2)CC1,GQEGGDZDAWYETG-UHFFFAOYSA-N
rxn:5:178986:223456:228013,CCOc1cc(-c2ccc(F)c(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,UJJALMYNJOCKKO-UHFFFAOYSA-N
rxn:5:179547:223248:227074,CCOc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C)c2OCC)c1C,MBHXTVZOPOMUBV-UHFFFAOYSA-N
rxn:5:194936:223456:228839,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(C)c1F,DYYQUEMAJRJCSJ-UHFFFAOYSA-N
rxn:5:182710:223456:226926,Cc1cc(C(C)(C)C)ccc1-c1cc(-c2ccc(=O)[nH]n2)cc2c1OCC2=O,DECUQVJBDZKZIO-UHFFFAOYSA-N
rxn:5:194950:227808:223456,N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)CCCC2,XAWHZKJUFUCDFF-UHFFFAOYSA-N
rxn:5:196764:228267:223456,COc1c(C)ccc(F)c1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)c(C)c1,QOVZIYKUHCHVAA-UHFFFAOYSA-N
rxn:5:191681:223456:226422,CCOc1cc(-c2cc(F)ccc2N2CCCC2)cnc1-c1ccc(=O)[nH]n1,IPVNAYIFCQLLNI-UHFFFAOYSA-N
rxn:5:198749:223456:228527,O=c1ccc(-c2cnc3ccc(-c4cccc5c4OCC5)cc3c2)n[nH]1,SBOVSCJLKYYEMN-UHFFFAOYSA-N
rxn:5:188962:226676:228757,COc1cnc(C)cc1-c1cnc(OCC(C)C)c(-c2ccc(-n3cccn3)cc2F)c1,PDKLPTXRRXUSEM-UHFFFAOYSA-N
rxn:5:195460:223456:226917,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc(C)c2C#N)cc(C(C)(C)C)c1,QEJCDWKJPNPMTG-UHFFFAOYSA-N
rxn:5:195525:227680:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc2c1OC(F)(F)O2,ISORDZDUBYUKEP-UHFFFAOYSA-N
rxn:5:198641:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3ccncc23)cc(C#N)cc1C1CC1,FZBMPKWVSLUUHD-UHFFFAOYSA-N
rxn:5:194936:223456:227049,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OCC)c(C)c1,IYTJJVKPERAGMI-UHFFFAOYSA-N
rxn:5:198281:227853:226854,COc1ccc(F)c(-c2cc(-c3cccc4c3ccn4C)cnc2C)c1[N+](=O)[O-],VAJLDFXMQGSXDE-UHFFFAOYSA-N
rxn:5:179982:223248:228204,Cc1cc(C#N)c(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(OC(C)C)c2C)c1,YCOXBHRSEYUYGP-UHFFFAOYSA-N
rxn:1:40012:22677,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(O)cc4Cl)nn3)c2)c(Br)c1I,ZQKBDFYDWFVZNG-UHFFFAOYSA-N
rxn:1:42364:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4ncc(Cl)nc4N)nn3)cc21,VQMYCRUBHXZWQE-UHFFFAOYSA-N
rxn:1:41514:28586,Clc1cc(Cl)c(-n2cc(C3(c4ccccc4Cl)CCCC3)nn2)cc1Cl,DNSRSYWYLUUCNT-UHFFFAOYSA-N
rxn:1:42376:23215,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3ccc(Br)c(CBr)c3)nn2)n1,FJWRYFDFFDWVGG-UHFFFAOYSA-N
rxn:1:43044:22862,CCCc1nn(-c2cncc(-c3cn(CC#Cc4nccc(C(=O)O)c4F)nn3)c2)c(I)c1I,BDJGZKJMRGXQMD-UHFFFAOYSA-N
rxn:1:60111:18201,COc1cc(-c2cn(I)nn2)ccc1-n1ncc(C2CC2)c1Cl,ZAPLLJIDOZWGAD-UHFFFAOYSA-N
rxn:1:59985:2456,O=C(OCCBr)c1cn([C@@H]2CC[C@H]2I)nn1,BZBPFMOFMHEEDO-HTRCEHHLSA-N
rxn:1:47483:3101,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3ccc(F)c(Br)c3F)nn2)cc1Cl,LODRVXKJEXKSCC-UHFFFAOYSA-N
rxn:1:41718:11715,CC(C)(C#N)CCCc1cn(-c2cc(Br)ccc2I)nn1,GIJHUNAKWNOIKU-UHFFFAOYSA-N
rxn:1:45437:28579,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(C2(c3ccccc3Br)CCC2)nn1,KCHIPGMPCVOPNX-UHFFFAOYSA-N
rxn:1:53562:23834,N[C@@H]1CC[C@@H]1c1cn(Cc2ccc(Br)cc2I)nn1,XHYRNDQZHQGINM-CMPLNLGQSA-N
rxn:1:50513:8639,NC1(c2cn(CCCCCI)nn2)CC2(CCCC2)C1,FZFWKLGXJHCSMH-UHFFFAOYSA-N
rxn:1:59878:39290,CCC(C)(N)Cc1cn(Cc2c(Br)cccc2Br)nn1,RCQPMGKLNWPBGR-UHFFFAOYSA-N
rxn:1:59909:12195,CO[C@@H]1CNC[C@H]1c1cn(-c2cc(Cl)c(Br)cc2Cl)nn1,IEPXZNFHYJLIGI-WPPNPWJKSA-N
rxn:1:40918:22701,CCc1nn(-c2cncc(-c3cn(CC=Cc4cnc(C(=O)O)c(Cl)c4)nn3)c2)c(I)c1I,KCDVIPNPRXWYFW-UHFFFAOYSA-N
rxn:1:62688:28636,CC(C)(N)CCc1cn(-c2cc(I)cc(I)c2I)nn1,RYBMQBVLKKRLBI-UHFFFAOYSA-N
rxn:1:45437:2874,CC(C)(c1ccc(O)cc1)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,FLBBCLZRHZAPBH-UHFFFAOYSA-N
rxn:1:62530:39921,Cc1cc([C@@H](C)n2cc(-c3ccc(I)nn3)nn2)ccc1Br,BLCLBPIKCZYWOL-SNVBAGLBSA-N
rxn:1:62688:28512,CC(C)(CN)c1cn(-c2cc(I)cc(I)c2I)nn1,IJLAAVJHUUITEB-UHFFFAOYSA-N
rxn:1:41711:6349,O=C(Cl)OC1(c2cn(-c3ccc(I)cc3Br)nn2)CCCC1,NTFHQFIWGIQIJI-UHFFFAOYSA-N
rxn:1:62547:846,Ic1cnn(Cc2cn(CC34CCC3CNC4)nn2)c1,XTAFHZYKBFVVKR-UHFFFAOYSA-N
rxn:1:62688:11946,CC(O[Si](C)(C)C)c1cn(-c2cc(I)cc(I)c2I)nn1,OUYOVTNHRIEJHW-UHFFFAOYSA-N
rxn:1:41907:2081,CCC(C)C(N)c1cn(-c2ccc(I)cc2Cl)nn1,LEFSXWHQUDHHIM-UHFFFAOYSA-N
rxn:1:45213:347,CCCN1C(=O)C(Cl)=C(n2cc(Cc3cccc(I)c3)nn2)C1O,LCYSKQDLBHHRMO-UHFFFAOYSA-N
rxn:1:43688:8693,C[Si](C)(CCCI)c1cn(CC#Cc2nc(Cl)ccc2O)nn1,DCJIQDGHXGYXAF-UHFFFAOYSA-N
rxn:1:62688:28701,Nc1nccn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,FJUAKGKXYJWKAX-UHFFFAOYSA-N
rxn:1:43044:22697,CCc1nn(-c2cncc(-c3cn(CC#Cc4nccc(C(=O)O)c4F)nn3)c2)c(Br)c1I,MUIBMERNXCDQAG-UHFFFAOYSA-N
rxn:1:59974:2788,CN[C@@H](C)Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,LPDSWVJQKMNSDL-ZETCQYMHSA-N
rxn:1:62688:801,CC(C)C(N)C(=O)NCc1cn(-c2cc(I)cc(I)c2I)nn1,YINTWZMKQZUIGZ-UHFFFAOYSA-N
rxn:1:62688:5582,Ic1cccc(OC2(c3cn(-c4cc(I)cc(I)c4I)nn3)CCCC2)c1,FZLMZINDADBHMV-UHFFFAOYSA-N
rxn:1:59879:6349,Cc1cc(Cl)cc(Br)c1-n1cc(C2(OC(=O)Cl)CCCC2)nn1,QDSLJBRTXJVUHO-UHFFFAOYSA-N
rxn:1:59907:36322,COc1ccc(Br)cc1-n1cc(-c2cccc(-c3c[nH]c(=O)cc3C)c2)nn1,FCPXQKFNDRKUCK-UHFFFAOYSA-N
rxn:1:49433:39387,Clc1cnn(Cc2cn(C3(CI)CNC3)nn2)c1,MDMBUNFYSMAWLR-UHFFFAOYSA-N
rxn:1:62688:31762,CC(C)n1cncc1-c1cn(-c2cc(I)cc(I)c2I)nn1,SBALAECBCWFUAU-UHFFFAOYSA-N
rxn:1:41718:11344,O=C(O)c1cccc(C(=O)NCc2cn(-c3cc(Br)ccc3I)nn2)c1O,VHBULUYILPLSQK-UHFFFAOYSA-N
rxn:5:194934:226326:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1cccc(C2(C#N)CC2)c1F,NAXOTQUINFPYCH-UHFFFAOYSA-N
rxn:5:178712:223456:226329,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2(C#N)CC2)c(F)c1,LNHKLJSZRXBVEL-UHFFFAOYSA-N
rxn:5:198670:226931:223324,Cc1ccc2ncccc2c1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,ZAKAUXDAYRCFCM-UHFFFAOYSA-N
rxn:5:182891:223375:227102,CC(C)(C)c1ccc(F)c(C2CCc3c(-c4cc(F)cc5[nH]ncc45)cccc32)c1,MSJPJVDOMXQHIH-UHFFFAOYSA-N
rxn:5:198122:223456:223213,Cc1ccc2[nH]nc(C)c2c1-c1ccc(-c2ccc(=O)[nH]n2)nc1,XWSIDWIGBDYDPK-UHFFFAOYSA-N
rxn:5:194946:223324:226136,Cc1cc(C#N)c(-c2cccc(-c3cc(C)c4cn[nH]c4c3)c2C#N)cc1C1CC1,VTPMSWMDXVLKNK-UHFFFAOYSA-N
rxn:5:179396:223456:227944,CC(C)(C)c1cncc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(=O)C2CC2)c1,XDLMJQBURVLJGZ-UHFFFAOYSA-N
rxn:5:198543:223456:227447,O=c1ccc(-c2cc(-c3c(F)ccc(C4CC4)c3F)c3[nH]ccc3c2)n[nH]1,KJQABTIIQHWEOX-UHFFFAOYSA-N
rxn:5:198621:228112:223373,COc1ccc(C#N)cc1-c1cccc2c(-c3c(F)ccc4[nH]ncc34)ccnc12,PLFWPZLACJJIHO-UHFFFAOYSA-N
rxn:5:199169:223248:226826,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3c2CCN3C)c(F)c(C(F)(F)F)c1,LKIQRGFEWKSVPJ-UHFFFAOYSA-N
rxn:5:192569:228204:223248,Cc1cc(C#N)c(F)c(-c2cc(C(=O)N3CCC3)ccc2-c2cnc3[nH]c(=O)ccc3c2)c1,QUYPKGQJAGFGOR-UHFFFAOYSA-N
rxn:5:194934:223328:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cnc2[nH]cc(C)c2c1,MIQDYTCHVCDMLR-UHFFFAOYSA-N
rxn:5:197566:223456:223211,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(OC)c2[nH]ccc12,FSNMMRRGQAOXTI-UHFFFAOYSA-N
rxn:5:196765:223458:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1c[nH]nc1C,CVEMEXOMWCSXAQ-UHFFFAOYSA-N
rxn:5:181737:228597:223456,Cc1cccc(C#N)c1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,REPZDTCTTBYCON-UHFFFAOYSA-N
rxn:5:196765:223415:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cccc2[nH]cnc12,BJXBMOQCOSCCOZ-UHFFFAOYSA-N
rxn:5:181278:226349:223456,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(OC(C)(C)C)c1,DXRWTNXISDREKM-UHFFFAOYSA-N
rxn:5:194934:226710:228484,C#Cc1nc(-c2ccc([N+](=O)[O-])c(F)c2)ccc1-c1ccc(F)c([Si](C)(C)C)c1F,KFFUFXUPLGDCJP-UHFFFAOYSA-N
rxn:5:182580:226925:223459,Cc1cn[nH]c1-c1c(C)ccc(-c2cc(C3CC3)cc(C)c2C)c1C,GAOLSRGDBHRPGB-UHFFFAOYSA-N
rxn:5:180876:223324:227548,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(OCC)ccc(F)c1F,FPCRTWDUACTQIM-UHFFFAOYSA-N
rxn:5:198400:228044:223456,Cc1cc(-c2ccc3oc(-c4ccc(=O)[nH]n4)nc3c2)c2nccn2c1,ZKZVDXYOFYEVGH-UHFFFAOYSA-N
rxn:5:181743:228248:223456,CC(=O)c1ccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2-c2ccccc2)c(F)c1,CZQQXYQXMUIBGL-UHFFFAOYSA-N
rxn:5:198418:223456:226924,Cc1cc(-c2noc3c(-c4ccc(=O)[nH]n4)cccc23)c(C)c(C2CC2)c1,GLMITKYDDXNAIX-UHFFFAOYSA-N
rxn:5:194936:223456:223300,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2[nH]cc(C)c2c1,GYRPCVGLWOEFFK-UHFFFAOYSA-N
rxn:5:198748:228541:223456,O=c1ccc(-c2cc(-c3ccc4c(c3)COC4)c3ccncc3c2)n[nH]1,SRYGQONTLSPQAK-UHFFFAOYSA-N
rxn:5:182892:228381:223456,N#Cc1cc(F)c(-c2ccc3c(c2)CCC3c2ccc(=O)[nH]n2)c(F)c1,AXYZTVSHCCBEQY-UHFFFAOYSA-N
rxn:5:197566:223456:226189,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C2CCCC2)c(F)c1,YHNPMXMGFCPLRA-UHFFFAOYSA-N
rxn:5:198636:228983:223324,C#Cc1ccccc1-c1cccc2cc(-c3cc(C)c4cn[nH]c4c3)ncc12,OTTNBVRHBFYQME-UHFFFAOYSA-N
rxn:5:198912:223456:228358,Cc1cc2c(-c3cnn(-c4ccoc4)c3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,SCHMSDMMNYAGFG-UHFFFAOYSA-N
rxn:5:180203:223456:226134,Cc1c(-c2cc(OC3CCOCC3)cc(-c3ccc(=O)[nH]n3)c2)cc(C#N)cc1C1CC1,MZLZCEKXCXUYFI-UHFFFAOYSA-N
rxn:5:194950:228018:223248,N#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc(F)cc(C2CC2)c1,JGTAHAOVPMDUBY-UHFFFAOYSA-N
rxn:5:198655:226854:227574,COc1ccc(F)c(-c2ccnc3cc(-c4ccc(F)c(OC)c4OC)ccc23)c1[N+](=O)[O-],UPYWQSJJDBVJQY-UHFFFAOYSA-N
rxn:5:179203:223456:226710,CCC(=O)c1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(F)c([Si](C)(C)C)c2F)c1,CARNBFZKUNRJIK-UHFFFAOYSA-N
rxn:5:194936:223456:225932,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N(C)C)c(C(F)(F)F)c1,KRFBRDICGVNYRL-UHFFFAOYSA-N
rxn:5:194936:223456:227413,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C2CCC2)cc1F,GCKZNFFIEGNFJR-UHFFFAOYSA-N
rxn:5:199082:223456:225657,Cc1cc(-c2nc3cc(-c4ccc(=O)[nH]n4)ccc3cc2C)ccc1N1CCOCC1,VZWJQITXDFIPFJ-UHFFFAOYSA-N
rxn:5:194949:223234:227115,Cc1cc(-c2cccc(C#N)c2-c2ccc(-c3ncc[nH]3)cc2)c(F)cc1C1CC1,MWLKWMLBGLUJTA-UHFFFAOYSA-N
rxn:5:196189:223248:228204,Cc1cc(C#N)c(F)c(-c2cc(C3=NCCO3)ccc2-c2cnc3[nH]c(=O)ccc3c2)c1,LFUPWNPFLZCUAI-UHFFFAOYSA-N
rxn:3:50803:23188:123072,CC1(C)CCC1CNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,IOMHFIVQVZVJCR-UHFFFAOYSA-N
rxn:3:60338:38940:108359,CC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CCCC4)nn3)c2)CCOc2ccccc21,UILOCHDQKZVKNG-UHFFFAOYSA-N
rxn:3:60338:39496:120183,COc1cccc(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c1C,KGCAQHOQTZFVQV-UHFFFAOYSA-N
rxn:3:60338:6155:107073,CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1ccc2c(c1)CCO2,OVAZNPZJMOUDBE-KRWDZBQOSA-N
rxn:3:60338:12191:102412,CCC(Cc1ccc(OC)cc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,FKIBNZPJPQBNLJ-DMYVWATESA-N
rxn:3:60338:8818:131657,CC(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C34CCC(F)(CC3)C4)nn2)c1)c1ccco1,ZZMKNCXXYCVUEH-WOEOTAOXSA-N
rxn:3:50803:927:110750,CCC(C)(C)C(Cc1ccc(C)cc1)NC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1,WVQCYOQORMHQNC-UHFFFAOYSA-N
rxn:3:60582:38333:130618,C=CC[C@H](C(=O)NC1(C)CCC1(C)C)n1cc(-c2cccc(F)c2)nn1,QXEPJAZGZQRGAR-DIAVIDTQSA-N
rxn:3:50803:3846:132387,CC(Cc1ccc2occc2c1)NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,NPVIHXDSVDDOCU-UHFFFAOYSA-N
rxn:3:50803:32416:129757,Cc1cccc2cc(CCNC(=O)c3ccc(-n4cc(C5CC(C)(C#N)C5)nn4)cc3)oc12,ZCONOPUZFVGIDF-UHFFFAOYSA-N
rxn:3:50803:2998:84864,CC(NC(=O)c1ccc(-n2cc(Cc3cc(F)cc(F)c3)nn2)cc1)C1(c2ccccc2)CC1,LQPAQTBHXUKDNW-UHFFFAOYSA-N
rxn:3:60338:2092:98471,COc1ccc2c(c1C)CCC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C(C)C3CC3)nn2)c1,VYIIDIZIOLKEQF-CEISFSOZSA-N
rxn:3:50803:2123:90907,CC(NC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)c1ccc2c(c1)CCC2,QROHFBOQMFFBFU-UHFFFAOYSA-N
rxn:3:49156:28655:97944,COCC(C(=O)NC(C)C(C)C)n1cc(-c2cc(C(F)F)ccc2F)nn1,XDRIZUPBUHWFEI-UHFFFAOYSA-N
rxn:3:43541:18777:142033,CONC(=O)c1ccc(C#CCn2cc(Cn3c(C)ccc3C)nn2)c(C(F)(F)F)c1,GDTPLWMXDLKQKR-UHFFFAOYSA-N
rxn:3:50803:3205:93230,C[C@H](NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)c1cccc2c1CCO2,RBADKJCWOUTTRR-HNNXBMFYSA-N
rxn:3:60580:2866:91964,C=CC[C@@H](C(=O)N[C@H](C)C1(C)CC1)n1cc(-c2ccccc2C=C)nn1,IDACPQLVDMPZOD-BEFAXECRSA-N
rxn:3:50803:6549:132327,Cc1ccc(CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c(C)c1C,ISBXRYYCNAIXHT-UHFFFAOYSA-N
rxn:3:50803:3205:124724,CC(NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)C(C)c1ccccc1,WMYKHSPVOHLOHH-UHFFFAOYSA-N
rxn:3:50803:23188:79222,Cc1c([C@H](C)NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)oc2ccccc12,FYOOBLSYGPFQQI-KRWDZBQOSA-N
rxn:3:52967:28725:70340,CC(C)C1(NC(=O)c2cc(F)c(F)cc2C2CC2CCn2cc([C@H]3C[C@@H](C#N)C3)nn2)CC2CCC1(C)C2(C)C,KNRWVEWVHMAWQT-MBGXNFSISA-N
rxn:3:60338:31361:86795,CC(Cc1ccccc1)(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C#N)C3)nn2)c1)C1CC1,DLLDYQKUVQBKMQ-UHFFFAOYSA-N
rxn:3:60338:2758:139505,CCC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1)c1ccccc1C,HQOIXKREEXVTIA-UHFFFAOYSA-N
rxn:3:60638:39269:131980,Cc1cc(-n2cc(C3CCC3)nn2)ccc1C(=O)NCC1(c2ccccc2C)CC1,WFJWQXXQQVIHAC-UHFFFAOYSA-N
rxn:3:62284:2123:105655,CC(C)C[C@@H](C(=O)N[C@H](c1ccc2c(c1)CCO2)C1CCCC1)n1cc(C2CCC(F)(F)C2)nn1,CKDGEEAILHBHHY-XIAJTGEISA-N
rxn:3:60338:709:126436,CC=Cc1cn(-c2cc(C(=O)NC(CC(C)CC)c3ccccc3C)ccc2C(F)(F)F)nn1,YGOBXNCIYMQGLY-UHFFFAOYSA-N
rxn:3:50803:8716:86603,CC1(C)C2CCC1(C)C2CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,CNKFRAKNMVFHTE-UHFFFAOYSA-N
rxn:3:50803:3075:73472,CC1CC1(CNC(=O)c1ccc(-n2cc(-c3c(F)ccc(F)c3F)nn2)cc1)c1ccccc1,QACZELVHCYWKGV-UHFFFAOYSA-N
rxn:3:60338:808:139479,CC(C)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)C1CCC(F)(F)CC1,UITBYBNYJAKXCR-UHFFFAOYSA-N
rxn:3:60338:23188:134752,N#CC1(Cc2cn(-c3cc(C(=O)NCC4(C5CCOCC5)CC4)ccc3C(F)(F)F)nn2)CC(F)(F)C1,KQRZAZNWUYTEKO-UHFFFAOYSA-N
rxn:3:60338:39010:136898,Cc1cncc(-c2cn(-c3cc(C(=O)NC(CC(C)(C)C)c4ccc5c(c4)COC5)ccc3C(F)(F)F)nn2)n1,PRJOVFNXGTUOGE-UHFFFAOYSA-N
rxn:3:50803:23188:117168,Cc1ccc(CC2(NC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)CC2)cc1,IYQTYELQSMXQHV-UHFFFAOYSA-N
rxn:3:52746:1179:66398,Cc1cc(C(=O)NC(C2C3CC4CC(C3)CC2C4)C2(C)CC2)ccc1C1CC1CCn1cc(-c2cccn2C)nn1,ALRNEGCJVOUSFL-UHFFFAOYSA-N
rxn:3:50803:927:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1,HWIPTLOKAUYNGB-UHFFFAOYSA-N
rxn:4:188494:228746,COC(=O)c1c(F)cc(-c2cccc(C#N)c2Cl)c([N+](=O)[O-])c1F,FZIVSTQLNROBBU-UHFFFAOYSA-N
rxn:4:220574:227118,Cc1c(-c2cccc(N=[N+]=[N-])n2)cc(Cl)cc1C1CC1,MJYOCLHYSSLEDU-UHFFFAOYSA-N
rxn:4:205079:223385,CC(=O)Oc1cnc(-c2cc(C=NO)ccc2Cl)nc1,UZVUSACQBPLRPI-UHFFFAOYSA-N
rxn:4:198671:222770,O=C(NC1CCCC1)c1ccc(-c2ccc3c(Cl)cccc3n2)cc1Cl,IJFWYCSXQQIGHJ-UHFFFAOYSA-N
rxn:4:192199:226043,COc1c(F)cc(Cl)c(-c2ccc(C=C(C)[N+](=O)[O-])cc2)c1[N+](=O)[O-],UDPYNELCKKEGIW-UHFFFAOYSA-N
rxn:4:192085:226136,Cc1cc(C#N)c(-c2ccc(Cl)cc2C2(C#N)CC2)cc1C1CC1,LGBRNLMEXSFBQJ-UHFFFAOYSA-N
rxn:4:188041:224302,C#CCOc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1,IAHDBDNCXAAPFO-UHFFFAOYSA-N
rxn:4:211856:224188,CC(C)N(C(=O)c1ccc(-c2ccc3c(Cl)ncnc3c2F)c(Cl)c1)C(C)C,HHGJQQMUCOTRTK-UHFFFAOYSA-N
rxn:4:191788:227367,CCOc1cc(Cl)c(-c2cc(OC)c([N+](=O)[O-])cc2Cl)cc1C,PWNGZKFZAHJXGM-UHFFFAOYSA-N
rxn:4:220686:223922,CN(C(=O)c1cc(-c2ccc(-c3nn[nH]n3)cc2Cl)ccc1Cl)C1CCCCC1,ZPQNJWLHICYLIT-UHFFFAOYSA-N
rxn:4:195792:226043,COc1c(F)cc(Cl)c(-c2cncc(C3CC3)c2Cl)c1[N+](=O)[O-],SOWMVWAKBQSALS-UHFFFAOYSA-N
rxn:4:190039:223366,Cc1cccc(N(C)C(=O)c2cccc(-c3cc(Cl)c4cn[nH]c4c3)c2Cl)c1,IXEDUYVWHTXCHZ-UHFFFAOYSA-N
rxn:4:210271:227527,CCOc1ccc(F)c(-c2ccc([N+](=O)[O-])c3cc(Cl)ncc23)c1Cl,FSYIRMWJKZCRTE-UHFFFAOYSA-N
rxn:4:211646:224075,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3cc(F)c4c(Cl)n[nH]c4c3)cc21,MIBDKIILOLSCAC-UHFFFAOYSA-N
rxn:4:205079:228627,CCc1ccc(Cl)c(-c2ncc(OC(C)=O)cn2)c1,GONHHUYAURXRGQ-UHFFFAOYSA-N
rxn:4:218184:224493,CC(C)(C)[Si](C)(C)OCc1ccc(-c2c(F)c(F)cc3nn[nH]c23)cc1,SVCZUPBDIQYOPS-UHFFFAOYSA-N
rxn:4:211766:223920,CN(C(=O)c1ccc(-c2ccc3cnnc(Cl)c3c2)c(Cl)c1)C1CCCCC1,LSPXDTDCYRZOCS-UHFFFAOYSA-N
rxn:4:210207:226043,COc1c(F)cc(Cl)c(-c2cc(OC)c3c(Cl)[nH]nc3c2)c1[N+](=O)[O-],PNBSLZLGBXHNBT-UHFFFAOYSA-N
rxn:4:190043:223366,Cc1ccc(N(C)C(=O)c2ccc(-c3cc(Cl)c4cn[nH]c4c3)c(F)c2)cc1,RHMLMZOPOFUNNB-UHFFFAOYSA-N
rxn:4:205079:226023,CC(=O)Oc1cnc(-c2ccc(Cl)c(OCC(F)F)c2F)nc1,QWSFOCFDZZFCDH-UHFFFAOYSA-N
rxn:4:192208:228216,N#Cc1cc(-c2cncc(C3CC3)c2Cl)cc(C2COC2)c1,YODIQRBPMCKKDS-UHFFFAOYSA-N
rxn:4:219795:227112,COCCn1nnnc1-c1cc(Cl)c(C2CC2)cc1C,DYDRDXNSISKCIX-UHFFFAOYSA-N
rxn:4:210458:226853,COc1ccc(Cl)c(-c2c(C)ccc3c(Cl)c(C#N)cnc23)c1[N+](=O)[O-],KWGMYJZYVMSFFO-UHFFFAOYSA-N
rxn:4:177273:222398,Cc1cc(-c2ccc(OCC(C)C)c(Cl)c2)ccc1NC(=O)NC1CC1,LKAMWKADCMJHIF-UHFFFAOYSA-N
rxn:4:199129:223921,CN(C(=O)c1ccc(-c2cc(Cl)c3c(c2)C=NCCO3)c(Cl)c1)c1ccccc1,QHKLXGIZKUXXLE-UHFFFAOYSA-N
rxn:4:221900:226059,CC(C)c1ccc(-c2ccc3[nH]c4c(c3c2)CCCC4c2nnn[nH]2)c(C(C)C)c1,YVNWGCQZNIBYEW-UHFFFAOYSA-N
rxn:4:205079:227676,COc1c(F)c(-c2ncc(OC(C)=O)cn2)cc(C)c1Cl,YISSCLZHUMRVTG-UHFFFAOYSA-N
rxn:4:182576:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c(C)cc1Cl,ANRFIFNMPQOFGG-UHFFFAOYSA-N
rxn:4:182019:227828,Cc1c(-c2ccc(C3CC(=O)CC(=O)C3)cc2)cccc1C1CC1,IDMBPDLYIRFCOA-UHFFFAOYSA-N
rxn:4:195524:224302,CCc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cnc1Cl,FZBZPLWUAVUBHI-UHFFFAOYSA-N
rxn:4:195156:227798,O=[N+]([O-])c1cc(Cl)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1F,ZMWGKUDASIZMQH-UHFFFAOYSA-N
rxn:4:198686:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(Cl)c3cccnc3c2)c1F,QBBVVTDBVBMQQW-UHFFFAOYSA-N
rxn:4:191767:227571,CCOc1cc(F)c(-c2ccc(OC)c([N+](=O)[O-])c2Cl)cc1Cl,BUELYRIHRHZDHD-UHFFFAOYSA-N
rxn:4:205079:227584,COc1cc(-c2ncc(OC(C)=O)cn2)cc(OC)c1Cl,YVRSQIBBRPIJNW-UHFFFAOYSA-N
rxn:4:210378:224652,CC(=O)c1c[nH]c2ncc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3)c(Cl)c12,SNRRNVBBRGMAGE-UHFFFAOYSA-N
rxn:4:205079:227577,CCOc1cc(-c2ncc(OC(C)=O)cn2)cc(Cl)c1F,XLPZXTYGCZAKRH-UHFFFAOYSA-N
rxn:4:191802:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)ccc2C=C[N+](=O)[O-])c1[N+](=O)[O-],VCVCQLAPPMVQBX-UHFFFAOYSA-N
rxn:4:191769:228777,COc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c(F)c1,LMJYQLOFSLVPMO-UHFFFAOYSA-N
rxn:4:205356:224652,COc1nc(C#N)c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1C,ZMUDEVDRNVPPDN-UHFFFAOYSA-N
rxn:5:197453:223456:223316,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc2[nH]nc(C)c2c1,NFKJCOXDIXVWAV-UHFFFAOYSA-N
rxn:5:195795:227963:223456,CC(C)(C)c1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)ccn1,ZOFCVWULDFYBAB-UHFFFAOYSA-N
rxn:5:182891:223375:228606,CCc1ccc(F)c(C2CCc3c(-c4cc(F)cc5[nH]ncc45)cccc32)c1,BATJCUXLXZYKQF-UHFFFAOYSA-N
rxn:5:195924:223456:226917,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc(C(C)(C)C)c1,NHFHOVHGUQUSMD-UHFFFAOYSA-N
rxn:5:197844:223456:223213,Cc1ccc2[nH]nc(C)c2c1-c1ccc2c(c1)N=C(c1ccc(-c3ccc(=O)[nH]n3)cc1)CO2,ODYXCBMENYMHCU-UHFFFAOYSA-N
rxn:5:182898:223456:226326,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CCC4)c2F)CC1,XPTRWDPALVUFKQ-UHFFFAOYSA-N
rxn:5:180877:227355:223248,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2c(OCC)ccc(C)c2F)c1,IGWONSXWHMSKKT-UHFFFAOYSA-N
rxn:5:198636:227989:223456,CC#Cc1ccc(F)c(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1,OOAJDTXAQXJKGR-UHFFFAOYSA-N
rxn:5:196573:225602:223456,C[Si](C)(C)c1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2(C#N)CCC2)ccc1F,QTYRVYNNEZHGMP-UHFFFAOYSA-N
rxn:5:182851:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCCO3)c1F,KRTDMBFCNNBRDD-UHFFFAOYSA-N
rxn:5:194934:225403:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)ccc1-c1ccccc1,YIXYOPUTGYNPPW-UHFFFAOYSA-N
rxn:5:195924:223456:226671,O=c1ccc(-c2cc(-c3cnn(-c4cccc(F)c4)c3)c(-c3ccoc3)cn2)n[nH]1,WEZCMXWWRPGSGT-UHFFFAOYSA-N
rxn:5:199275:223214:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2c(C)c(-c3ccc4c(c3)CCNC4=O)ccc12,KAPYYOAGTQUOPV-UHFFFAOYSA-N
rxn:5:194934:229034:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1cc(C)ccc1F,KVZZSOMLTAAKOL-UHFFFAOYSA-N
rxn:5:180874:227072:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)cc1OC,AOYDNIHCXBUABM-UHFFFAOYSA-N
rxn:5:198913:225683:223456,Cc1cc2c(-c3ccc(C4CCCOC4)nc3C)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,DOVOLDNECIRZQU-UHFFFAOYSA-N
rxn:5:198415:223456:227028,N#CC1(c2cccc(-c3ncc(-c4ccc(=O)[nH]n4)c4occc34)c2)CC1,BKHTUJDACUDRPE-UHFFFAOYSA-N
rxn:5:180881:223456:227997,C#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(C2CC2)ccc1F,OQSFLDKVJHPFKM-UHFFFAOYSA-N
rxn:5:182846:223456:227102,CC(C)(C)c1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2C(=O)CC3)c1,OQAPYXPUPZOIRW-UHFFFAOYSA-N
rxn:5:197414:227034:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3c(C#N)cccc3C3CC3)c12,SCMPKRMEGNXKCE-UHFFFAOYSA-N
rxn:5:180876:223456:226329,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2(C#N)CC2)c(F)c1,COKQSRWOMUNRJI-UHFFFAOYSA-N
rxn:5:194934:226383:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-c2cnn(C)c2)c1,IWTIOBXUXUJGER-UHFFFAOYSA-N
rxn:5:179189:223233:227115,CCC(=O)c1ccc(-c2ccc(-c3ccn[nH]3)cc2)cc1-c1cc(C)c(C2CC2)cc1F,IEKXKZGLCWAPGD-UHFFFAOYSA-N
rxn:5:199128:225621:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(OC4CCOC4)c(C)c3)c2n1,VFRPJMJAJCUVER-UHFFFAOYSA-N
rxn:5:198748:226439:223456,O=c1ccc(-c2cc(-c3ccc(-n4cccc4)cc3F)c3ccncc3c2)n[nH]1,VJULNGYMNKAVTE-UHFFFAOYSA-N
rxn:5:191915:223456:227874,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C#N)cc2ccoc12,DFGUZGBQHNTRAL-UHFFFAOYSA-N
rxn:5:194934:228494:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)c(F)cc(F)c1F,JPSAOPMXLGBOGY-UHFFFAOYSA-N
rxn:5:181957:228796:223456,COc1ccc(F)c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c1,IPUHTZNFUMJUOJ-UHFFFAOYSA-N
rxn:5:195525:227117:228715,CCc1cc(-c2ccc(C#N)nc2C)ncc1-c1cc(C2CC2)cc(C)c1F,QRLNCZKBDPQVLM-UHFFFAOYSA-N
rxn:5:196573:227283:223456,C[Si](C)(C)c1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C#N)nc(C2CC2)c1,FZHYOQOFGHFFCT-UHFFFAOYSA-N
rxn:5:196772:223456:227283,Cc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2cc(C#N)nc(C3CC3)c2)c1,UAOBOBYRZVXQIF-UHFFFAOYSA-N
rxn:5:198418:223324:227034,Cc1cc(-c2cccc3c(-c4c(C#N)cccc4C4CC4)noc23)cc2[nH]ncc12,RQNFIQVCCWLUPL-UHFFFAOYSA-N
rxn:5:196764:227969:223456,Cc1cc(-c2ccnc(C)c2C2CC2)ccc1-c1ccnc(-c2ccc(=O)[nH]n2)c1,WQOBVVCZPFDBPQ-UHFFFAOYSA-N
rxn:5:196677:223456:227328,CC(C)Oc1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCCC2)c1,ZCXDWYUMWPKVRY-UHFFFAOYSA-N
rxn:5:181957:226214:223456,COc1ccc2ccc(-c3ccc(-c4cc(-c5ccc(=O)[nH]n5)ccc4C)cc3)cc2n1,LPUVGKNFHKSCIU-UHFFFAOYSA-N
rxn:5:194934:226740:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C(F)(F)F)c1C#N,HSGYIKNDGDUENO-UHFFFAOYSA-N
rxn:5:194934:227346:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)cc(CCC)cc1F,BGFWUBWPJDFUEZ-UHFFFAOYSA-N
rxn:5:197416:223233:227115,COc1ccc2c(-c3cc(C)c(C4CC4)cc3F)c(-c3ccc(-c4ccn[nH]4)cc3)cnc2c1,SELCMXSKWSZREV-UHFFFAOYSA-N
rxn:5:179396:223456:227898,CC(C)Cc1cncc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(=O)C2CC2)c1,RQSOKFDEXPOJQZ-UHFFFAOYSA-N
rxn:4:188178:228958,O=[N+]([O-])c1cc(OC(F)F)cc(-c2ccc(F)c(F)c2Cl)c1F,SSCHWNULADYJST-UHFFFAOYSA-N
rxn:4:210028:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cccc2c(Cl)c(C#N)cnc12,AJHYRNMITQCESQ-UHFFFAOYSA-N
rxn:4:196041:226884,O=C1CC(c2cc(F)ccc2-c2c(F)cc(C(F)(F)F)cc2F)=NO1,MMLUXEQPUHQWJH-UHFFFAOYSA-N
rxn:4:191628:227798,O=[N+]([O-])c1cc(Cl)c(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(C(F)(F)F)c1,YAPRZRWXEXFZPG-UHFFFAOYSA-N
rxn:4:178817:224652,CC(=O)Oc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc1Cl,WIXAKOUYFYSGMN-UHFFFAOYSA-N
rxn:4:189227:228942,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2c(F)cc(Cl)cc2F)cc1F,HVJMENIWNIUMJS-UHFFFAOYSA-N
rxn:4:218057:227101,Cc1cc(-c2cc(Cl)cc3n[nH]nc23)c(Cl)cc1C1CC1,PUFGAMNRQNYAKU-UHFFFAOYSA-N
rxn:4:205356:224302,COc1nc(C#N)c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1C,RIPDQRJXHHODKP-UHFFFAOYSA-N
rxn:4:205178:223386,COc1c(-c2cc(/C=N/O)ccc2Cl)ccnc1[N+](=O)[O-],DJCGUNMBTRRYTR-FRKPEAEDSA-N
rxn:4:185770:226136,Cc1cc(C#N)c(-c2ccc(OCCON)c(Cl)c2)cc1C1CC1,AOLOLNUIVKRUKA-UHFFFAOYSA-N
rxn:4:220564:228880,N#Cc1cc(-c2n[nH]c([N+](=O)[O-])n2)cc(Cl)n1,HXLPAVYOOBBUON-UHFFFAOYSA-N
rxn:4:188249:228185,COCc1ccc(Cl)c(-c2cc(Cl)cc(C#N)c2OC(C)=O)c1,ZDEHOIKOEXBVQU-UHFFFAOYSA-N
rxn:4:214571:222620,CCCc1n[nH]c(-c2cccc(-c3ccc(NCc4ccc(OC)cc4)cc3)c2)n1,FDIQCJBEQCLSKK-UHFFFAOYSA-N
rxn:4:218220:227118,Cc1c(-c2cc3[nH]n[n+]([O-])c3cc2F)cc(Cl)cc1C1CC1,KLNZNLDFGLUHTJ-UHFFFAOYSA-N
rxn:4:220564:223364,O=[N+]([O-])c1nc(-c2cnc3[nH]cc(F)c3c2)n[nH]1,RQOOJNFMINJKCI-UHFFFAOYSA-N
rxn:4:178914:224652,COC(=O)c1c(Cl)cc(F)cc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,XAWIHXKLCKREDB-UHFFFAOYSA-N
rxn:4:182864:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3c(c2F)C(=O)CC3)ccc1Cl,LKMIUTMTQDYWBF-UHFFFAOYSA-N
rxn:4:182024:222400,Cc1c(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cccc1C(C)(C)C,OCCCFKJTXXWOQM-UHFFFAOYSA-N
rxn:4:215473:224704,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(F)c(F)c(N2CCC(C)CC2)c1,PQNHLVKUHUIVJY-UHFFFAOYSA-N
rxn:4:211063:222962,CCCCNC(=O)c1ccc(-c2ccc3c(C#N)c4cc(Cl)ccc4nc3c2)cc1,IODJYQGSFLOYLA-UHFFFAOYSA-N
rxn:4:195182:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc([N+](=O)[O-])c(F)c1F,QFGBGZROJWIBPL-UHFFFAOYSA-N
rxn:1:58392:31526,Nc1c(CCCn2cc(-c3cc(I)cc(I)c3)nn2)cc(F)cc1C(=O)O,KKYQCKAQLHOPKR-UHFFFAOYSA-N
rxn:1:43658:28631,O=C(O)C1CCC(c2cn(CC#Cc3cc(Br)ccc3Br)nn2)N1,YQCOYWMOANIVMY-UHFFFAOYSA-N
rxn:1:45437:5576,CC(C)(Oc1ccccc1Br)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,JLODTKUURZMMBG-UHFFFAOYSA-N
rxn:1:53562:31108,CC(O)C1(c2cn(Cc3ccc(Br)cc3I)nn2)CC1,DHWHYJMMPLPNFW-UHFFFAOYSA-N
rxn:1:62895:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@H](C)c3ccc(Br)cc3F)nn2)c1,KZCSDLNKBLAAKX-CQSZACIVSA-N
rxn:1:62688:790,COC(=O)c1nc(Cl)c(NCc2cn(-c3cc(I)cc(I)c3I)nn2)nc1N,DTIMTTHPJTUWHK-UHFFFAOYSA-N
rxn:1:41718:2457,O=CC1(Cc2cn(-c3cc(Br)ccc3I)nn2)CCCC1,MACASYIMJRODNV-UHFFFAOYSA-N
rxn:1:60111:17239,COc1cc(-c2cn(I)nn2)ccc1-n1nc(C=NO)cc1C1CCC1,QHYXGAPPQXDNJF-UHFFFAOYSA-N
rxn:1:62688:4456,Cc1cc(C(N)Cc2cn(-c3cc(I)cc(I)c3I)nn2)ccc1F,PVWOHXZEWHZISK-UHFFFAOYSA-N
rxn:1:45437:3038,Cc1ccc(Br)cc1C1(c2cn(-c3cc4cc(Cl)c(O)c(Cl)c4oc3=O)nn2)CC1,IHAULRTWOUCAEB-UHFFFAOYSA-N
rxn:1:62649:32306,O=c1[nH]ncc(-n2cc(Cn3nc(Cl)cc3I)nn2)c1Br,CCWHQYAMODIHPA-UHFFFAOYSA-N
rxn:1:42845:15503,CCCc1nn(Cc2cn(CC#Cc3n[nH]c4ncnc(N)c34)nn2)cc1I,ZGWYEQYDCDLETA-UHFFFAOYSA-N
rxn:1:45213:5176,CCCN1C(=O)C(Cl)=C(n2cc(CCc3cc(Cl)c(OC)c(Cl)c3)nn2)C1O,QROALJIPDTYSAC-UHFFFAOYSA-N
rxn:1:62688:24333,O=C(O)C1CC1C(=O)NCc1cn(-c2cc(I)cc(I)c2I)nn1,MZSPHBLQZICWME-UHFFFAOYSA-N
rxn:1:65609:29989,OC1CCCC1c1cn(-c2c(Br)cc(Br)cc2Br)nn1,DSYIEVYPROOFCM-UHFFFAOYSA-N
rxn:1:62688:13979,OC1CCCN(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C1,QTBTUIDMWLXHSU-UHFFFAOYSA-N
rxn:1:62688:11022,O=COCc1cn(-c2cc(I)cc(I)c2I)nn1,QIUKFAGKCUNCQC-UHFFFAOYSA-N
rxn:1:43770:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3C#CC#N)nn2)c1,MKSWTNUFVPLRGU-UHFFFAOYSA-N
rxn:1:62688:12162,COC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC(N)C1,PZQIJRRRPUGMCU-UHFFFAOYSA-N
rxn:1:48301:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4ccc(O)c(O)c4O)nn3)cc21,FCSABMBRNRVNCI-UHFFFAOYSA-N
rxn:1:62688:1868,CC1(C(C)(O)c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,ZUHPLKLIECRTDS-UHFFFAOYSA-N
rxn:1:41711:2252,CC(C)(C)C1CCC(N)(c2cn(-c3ccc(I)cc3Br)nn2)CC1,YIGRJXCWSPRQQB-UHFFFAOYSA-N
rxn:1:62688:14992,OCC1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,URGOFKQMDHXODG-UHFFFAOYSA-N
rxn:1:45437:31106,CC1(C2(c3cn(-c4cc5cc(Cl)c(O)c(Cl)c5oc4=O)nn3)CC2)OCCO1,UEUWJLGAUXMNMQ-UHFFFAOYSA-N
rxn:1:65609:94,CC1OCCC1c1cn(-c2c(Br)cc(Br)cc2Br)nn1,JWLGSZWTHIQSHZ-UHFFFAOYSA-N
rxn:1:60111:12181,CCC(C)(c1cn(I)nn1)C(F)F,BXBDTRIYMNTDOX-UHFFFAOYSA-N
rxn:1:60111:29962,CCC(O)C(C)(O)c1cn(I)nn1,JLSILXZDJQNTJU-UHFFFAOYSA-N
rxn:1:45437:39091,Cc1nc(N)nc(Cl)c1Cc1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,PXVZKVFNBCZOMU-UHFFFAOYSA-N
rxn:3:49156:38333:137798,COCC(C(=O)N[C@@H]1C[C@@H]2CC[C@H]1C21CC1)n1cc(-c2cccc(F)c2)nn1,RHITXHCDCZJGRZ-DVSBVIQYSA-N
rxn:3:56855:17584:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3cc(C(C)C)n(C4CC4)n3)nn2)c(C(F)(F)F)c1,ADVXRKJVSSEDPP-UHFFFAOYSA-N
rxn:3:41420:31525:142033,CCc1ccncc1-c1cn(CC=Cc2ccc(C(=O)NOC)cc2C(F)(F)F)nn1,CMDDSLIUQRRGQC-UHFFFAOYSA-N
rxn:3:60338:927:133684,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NCC(C)(C)c3ccccc3)ccc2C(F)(F)F)nn1,BURXLKGIKHEJCW-UHFFFAOYSA-N
rxn:3:60338:2123:119149,CCc1ccc(C(C)(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)cc1,NYEIRQYYXPWMEM-UHFFFAOYSA-N
rxn:3:50803:2758:125710,CC(CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)CC1(c2ccccc2)COC1,HWBQMHBIIJEGFQ-UHFFFAOYSA-N
rxn:3:60582:27846:88249,C=CC[C@H](C(=O)NC12CC3CC1CC3C2)n1cc(-c2ccc3ccc(F)cc3n2)nn1,DIPJIWNCIUWBNJ-QQWWJFKRSA-N
rxn:3:60338:3205:113006,O=C(NC1CCCC12CCCCC2)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,WTJNDACUGLTQJL-UHFFFAOYSA-N
rxn:3:50803:2998:115210,CC1(c2ccccc2)CCC1NC(=O)c1ccc(-n2cc(Cc3cc(F)cc(F)c3)nn2)cc1,IGOYTMJOGWIHKB-UHFFFAOYSA-N
rxn:3:50803:12191:126499,Cc1ccccc1CC(NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)C(C)C,ZQVRRUDGKYGVTA-XAGPSQNTSA-N
rxn:3:50803:23188:69204,CCc1ccccc1C#CCCNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,VNPYIIQXBRKONC-UHFFFAOYSA-N
rxn:3:60638:1728:113224,Cc1cc(-n2cc(C3CC(F)(F)C3)nn2)ccc1C(=O)NC(C)C1Cc2ccccc2C1,PWAKNZRHUGFLTK-UHFFFAOYSA-N
rxn:3:60338:808:80147,CC(C)CC1(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCF)nn3)c2)CC1,DMYKDGVYOKMXHP-UHFFFAOYSA-N
rxn:3:50803:23188:109558,N#CC1(Cc2cn(-c3ccc(C(=O)NCC#Cc4ccc5c(c4)CCO5)cc3)nn2)CC(F)(F)C1,VBISZTMKAPMBSD-UHFFFAOYSA-N
rxn:3:60338:12104:82726,CCc1cn(-c2cc(C(=O)NC(CC)Cc3ccc(C)cc3)ccc2C(F)(F)F)nn1,XAVZQUPKEMHWMS-UHFFFAOYSA-N
rxn:3:60340:32416:81773,Cc1cc(C(=O)N[C@@H](C)C2(c3ccccc3)CC2)ccc1-n1cc(C2CC(C)(C#N)C2)nn1,UZPIKZHMMIESOP-SFGGNAAOSA-N
rxn:3:60338:39496:101572,CCc1ccc(C)c(CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,KBNHHCMMUYOVJF-UHFFFAOYSA-N
rxn:3:60638:1728:68801,Cc1cc(-n2cc(C3CC(F)(F)C3)nn2)ccc1C(=O)NC[Si](C)(C)c1ccccc1,XDFDJNUHFDVKJV-UHFFFAOYSA-N
rxn:3:60338:24137:109388,Cc1cccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)c2)C2CCCC2)c1,YPXBFXWUMQFAMF-GJAAFAAWSA-N
rxn:3:60338:32416:97797,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)OC1CCCC1,DNGDBTBHEAOPRL-UHFFFAOYSA-N
rxn:3:50803:2123:124328,Cc1ccccc1C1CC1CNC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,YAIVGJDINBPGDT-UHFFFAOYSA-N
rxn:3:50803:23186:109226,CC1(CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)C(c2ccccc2)C1(F)F,LUORXXHDNXGWML-PTZKBVLJSA-N
rxn:3:50803:808:98620,O=C(NCC1CC1c1coc2ccccc12)c1ccc(-n2cc(CCCF)nn2)cc1,NQLFMQLQORMCDU-UHFFFAOYSA-N
rxn:3:59820:39087:66078,COc1cc([C@@H](CC2CC2)NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)ccc1C,YYIQYZSKGNTEMA-JOCHJYFZSA-N
rxn:3:60580:27846:132336,C=CC[C@@H](C(=O)NC1CC2CC1C1CC21)n1cc(-c2ccc3ccc(F)cc3n2)nn1,HGDNXLLDBYDEGG-QCAKLWQLSA-N
rxn:3:50803:3205:112918,Cc1ccccc1C(F)(F)C(C)NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,CXPKWZYSLJBHJF-UHFFFAOYSA-N
rxn:3:50803:2758:91757,C[C@H](NC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)c1ccc2occc2c1,SZEVNPKWFUPSSC-ZDUSSCGKSA-N
rxn:3:50803:32195:111349,C[C@@]1(CNC(=O)c2ccc(-n3cc(-c4cc(F)cnc4F)nn3)cc2)CC1c1ccccc1,RIZLCCXSHNZYDQ-QBGQUKIHSA-N
rxn:3:50803:7012:80394,O=C(NCC1(Cc2ccccc2)CC1)c1ccc(-n2cc(Cn3nccn3)nn2)cc1,RRTCSNMEKBYEHL-UHFFFAOYSA-N
rxn:1:45437:32306,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(Cn2nc(Cl)cc2I)nn1,TXNFZYYLHWPDQN-UHFFFAOYSA-N
rxn:1:43697:4900,CC(C)C(Br)c1nnc([C@@H](N)Cc2cn(-c3cc(Cl)ccc3I)nn2)o1,WWSNLNINYAIXQZ-NBFOIZRFSA-N
rxn:1:42137:26936,O=C1CC(c2cn(CC#Cc3ccc(O)cc3Cl)nn2)CN1c1nc(Cl)ncc1Cl,PUPADAXBCXPELW-UHFFFAOYSA-N
rxn:1:65748:24238,Oc1ccc(C=CCn2cc(-c3cc(Br)ccc3I)nn2)nn1,RJFJMVYUELQVQT-UHFFFAOYSA-N
rxn:1:62688:32630,NC1CC(F)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,LYOGKTNFRZYMGJ-UHFFFAOYSA-N
rxn:1:42187:23,Cc1nc(Cl)ncc1C#CCn1cc(CNc2ncncc2I)nn1,KBTVVAPXUHRUGQ-UHFFFAOYSA-N
rxn:1:65438:7753,O=C(CCc1cn(Cc2ccc(I)c(Cl)c2)nn1)C(F)(F)F,YJWOCUSAYOBLQA-UHFFFAOYSA-N
rxn:1:61827:7439,C[Si](C)(CCCCl)c1cn(-c2ccc(I)c(Br)c2)nn1,XVNWAABREWMGOS-UHFFFAOYSA-N
rxn:1:48336:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cccc(O)c3Br)nn2)c(C)c1Br,CDLNKJYKZCMMCK-UHFFFAOYSA-N
rxn:1:62688:2218,CC1(C(=O)Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCNC1,GLNHQMBBTUQNRB-UHFFFAOYSA-N
rxn:1:45202:1335,CCN1C(=O)C(Cl)=C(n2cc(-c3ncc(Cl)cc3Br)nn2)C1O,RJMIMPBJGQFGRQ-UHFFFAOYSA-N
rxn:1:42234:34070,Clc1ncc(C#CCn2cc(CNc3ncnc4ccc(I)cc34)nn2)c(Cl)n1,DCDMBDHWGDZBHU-UHFFFAOYSA-N
rxn:1:41718:24136,CC(=O)Nc1cnc(-c2cn(-c3cc(Br)ccc3I)nn2)cn1,MKOXTYZIEWSIAH-UHFFFAOYSA-N
rxn:1:60111:32273,Brc1ccc2[nH]c(-c3cn(I)nn3)nc2n1,ZOTJQVYXUXYERN-UHFFFAOYSA-N
rxn:1:45191:19093,O=C1C(Cl)=C(n2cc(-c3ccnn3Cc3cccc(I)c3)nn2)C(O)N1C1CC1,DBFMZXFOLRBEEU-UHFFFAOYSA-N
rxn:1:47179:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cnc(O)c(Cl)c4)nn3)cc21,BNRGACCKUFBSTI-UHFFFAOYSA-N
rxn:1:55242:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2cc(Br)cc(Br)c2)nn1,LMYDJYOBBNGCPH-UHFFFAOYSA-N
rxn:1:42353:22674,Cc1cc(Br)n(-c2cncc(-c3cn(CC#Cc4cnc(O)cc4C)nn3)c2)n1,KEYKPPXTYRFROM-UHFFFAOYSA-N
rxn:1:59878:31732,N#CC1(c2cn(Cc3c(Br)cccc3Br)nn2)CCCCC1,RCGJNWWMGIWRTM-UHFFFAOYSA-N
rxn:1:59238:39921,Cc1cc(CCCCn2cc(-c3ccc(I)nn3)nn2)c(Cl)cc1N,BYMPZMZCPKBAQB-UHFFFAOYSA-N
rxn:1:43697:3870,CC1(c2cn(-c3cc(Cl)ccc3I)nn2)CCCNC1,ZIXDGMMNNCTWJC-UHFFFAOYSA-N
rxn:1:62688:2239,NC(C(=O)c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,WBIQGFLLGYAVSR-UHFFFAOYSA-N
rxn:1:53562:6549,CC(C)(C#N)Cc1cn(Cc2ccc(Br)cc2I)nn1,HXUIOMLKINGDKW-UHFFFAOYSA-N
rxn:1:41711:12247,OCC1(Cc2cn(-c3ccc(I)cc3Br)nn2)CCOCC1,WCHDABIBILKLIY-UHFFFAOYSA-N
rxn:1:49432:7269,O=C1N[C@H](c2cn(C3(CI)CCNC3)nn2)CO1,JJBKVIXTUZGLPL-PEHGTWAWSA-N
rxn:1:62688:6011,FC(F)C1OCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,AQOGMBIPRCXRER-UHFFFAOYSA-N
rxn:1:49432:7268,O=C1N[C@@H](c2cn(C3(CI)CCNC3)nn2)CO1,JJBKVIXTUZGLPL-HNHGDDPOSA-N
rxn:1:62688:3082,CN1CCCC1CCc1cn(-c2cc(I)cc(I)c2I)nn1,RZALMJSKRHJOHB-UHFFFAOYSA-N
rxn:1:57738:1188,Oc1c(Cl)cc(Cl)cc1CCCn1cc(C(O)c2ccc(I)cc2)nn1,DAYPQXMNPXYRHB-UHFFFAOYSA-N
rxn:1:40749:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(C(=O)O)cc4F)nn3)c2)c(I)c1I,HOJAWYPWQDUGRY-UHFFFAOYSA-N
rxn:1:62688:5940,CC(C)(Oc1cnc(C#N)cn1)c1cn(-c2cc(I)cc(I)c2I)nn1,RMXBIOXCTOCYIP-UHFFFAOYSA-N
rxn:1:62688:28584,Fc1ccccc1C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,OEMCOHAGZDIDBQ-UHFFFAOYSA-N
rxn:1:49433:28685,O=C1CCC(c2cn(C3(CI)CNC3)nn2)O1,QMUNLPLZYJRRDF-UHFFFAOYSA-N
rxn:1:62688:9893,O=[N+]([O-])C=Cc1cc(Cl)c(OCc2cn(-c3cc(I)cc(I)c3I)nn2)c(Cl)c1,FVKIDCZVFCZZFO-UHFFFAOYSA-N
rxn:1:62688:38381,CC(C)[Si](c1cn(-c2cc(I)cc(I)c2I)nn1)(C(C)C)C(C)C,CHCXRXYEJCSMCZ-UHFFFAOYSA-N
rxn:1:40750:38353,CC1CCCCC1(C)n1cc(-c2nc(Br)cnc2N)nn1,MYQYCPDFJDFNHX-UHFFFAOYSA-N
rxn:1:62688:549,O=Cc1ccc(F)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,FGHFRENHKYOMOA-UHFFFAOYSA-N
rxn:1:41568:5590,CC(C)(Oc1ccc(I)cc1)c1cn(CC=Cc2nc(Cl)ccc2O)nn1,HFNLGPZNEOYRRF-UHFFFAOYSA-N
rxn:4:221878:226021,FC(F)(F)COc1ccc(Cl)cc1-c1ccc(-c2nn[nH]n2)nc1,KALYNGVZPSRLOA-UHFFFAOYSA-N
rxn:4:196882:227832,Cc1cc(C2CC2)ccc1-c1ccc(C2CC(=O)CC(=O)C2)nc1,QKTUXSZFTUGEIQ-UHFFFAOYSA-N
rxn:4:201264:229119,COC(=O)c1c([N+](=O)[O-])ccc(-c2cncc(C)c2Cl)c1C#N,RNQQHOBMGSIZPN-UHFFFAOYSA-N
rxn:4:189208:226348,CC(C)(C)Oc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(Cl)c1,IWUKBQJTJQNJOC-UHFFFAOYSA-N
rxn:4:196041:227631,CC(C)(C)c1ncc(-c2ccc(F)cc2C2=NOC(=O)C2)c(Cl)n1,QUNHWCYLHQFLQY-UHFFFAOYSA-N
rxn:4:217468:226043,COc1c(F)cc(Cl)c(-c2c[nH]c3c(OC)nc(Cl)nc23)c1[N+](=O)[O-],OHYSOTVDAGZZGV-UHFFFAOYSA-N
rxn:4:210378:224302,CC(=O)c1c[nH]c2ncc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)c(Cl)c12,LSURXTGBBUYNMV-UHFFFAOYSA-N
rxn:4:198595:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cccc3cccnc23)c(F)c1Cl,RMAIARSYIPHFTG-UHFFFAOYSA-N
rxn:4:214418:226043,CCOC(=O)c1cnc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])nn1,BIUCINVKSNCUGK-UHFFFAOYSA-N
rxn:4:180981:227797,O=[N+]([O-])c1cc(F)c(Cl)cc1-c1cccc([B-](F)(F)F)c1F,VGSCXDQRRDKNRK-UHFFFAOYSA-N
rxn:4:217478:224044,O=[N+]([O-])c1cnc2nc(-c3ccc(CCOCc4ccccc4)cc3)ccc2c1Cl,LGJLYRZZDPKPDO-UHFFFAOYSA-N
rxn:4:220296:229031,Cc1ccc(-c2ccc(Cc3nnn[nH]3)cc2)c(F)c1,BHBKDBMFKOTRKA-UHFFFAOYSA-N
rxn:4:195608:226188,Cc1cc(-c2cc(C)c([Si](C)(C)C)cc2C)c(Cl)c([N+](=O)[O-])c1,LNDFPNIQVMMTFB-UHFFFAOYSA-N
rxn:4:216372:228482,O=[N+]([O-])c1ccc(-c2nc([N+](=O)[O-])c[nH]2)c(Cl)c1,HZKOXLBJINVNFB-UHFFFAOYSA-N
rxn:4:212071:226907,Cc1cc(-c2cccc3c2CCC32CC2)cc2[nH]nc(Cl)c12,RUXKNLONIMOXNY-UHFFFAOYSA-N
rxn:4:191787:227555,CCOc1c(Cl)ccc(-c2cc([N+](=O)[O-])c(OC)cc2Cl)c1F,XXXHPBPTJHSJHD-UHFFFAOYSA-N
rxn:4:218324:225203,Cc1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2C)n2ncnc2c1,DNLGYPXRRMREDV-UHFFFAOYSA-N
rxn:4:217430:227111,COc1ncnc2c(-c3c(C)cc(C4CC4)cc3Cl)c[nH]c12,JKDOBNDJKZFBTK-UHFFFAOYSA-N
rxn:4:221892:227108,[N-]=[N+]=Nc1nccc2c(-c3cc(C4CCC4)ccc3F)c[nH]c12,MNVGZAMYUJPKNQ-UHFFFAOYSA-N
rxn:4:195392:223385,C#Cc1cc(C)c(-c2cc(C=NO)ccc2Cl)cn1,ONVKILXCPNZVQC-UHFFFAOYSA-N
rxn:4:176558:227952,Cc1cc(-c2ccc(OC[C@@H]3CO3)cc2F)c(C)cc1C#N,LDNMVXYQKOXLMJ-OAHLLOKOSA-N
rxn:4:198666:222871,CC(C)CNC(=O)c1ccc(-c2cc3cccc(Cl)c3cn2)cc1Cl,FPKLHKPUEMFTJG-UHFFFAOYSA-N
rxn:4:217357:229187,O=[N+]([O-])c1cc(-c2cc(Cl)cnc2F)cc2[nH]nc(Cl)c12,BAYNTPPYPFFIBQ-UHFFFAOYSA-N
rxn:4:192056:226135,Cc1cc(C#N)c(C2CC2)cc1-c1ccc(C2CC2)cc1C#N,URDWTKNRCDPJCF-UHFFFAOYSA-N
rxn:4:213492:223919,CN(C(=O)c1ccc(-c2cn(CCCF)c([N+](=O)[O-])n2)cc1Cl)C1CCCCC1,FBUNSGCWYIFZKR-UHFFFAOYSA-N
rxn:4:188221:228438,COc1cc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)cc(F)c1Cl,OXXAWXZQZDGXMA-UHFFFAOYSA-N
rxn:4:221045:227101,Cc1cc(-c2cnc3n[nH]nc3c2C)c(Cl)cc1C1CC1,QRTPQWJSGGDDNP-UHFFFAOYSA-N
rxn:4:217502:227568,COc1cc(F)c(-c2cc(C)c3c(C#N)n[nH]c3c2)c(OC)c1,UZZFXQSFZVLCEE-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:4:189602:227121,Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1ccc(C(C)(C)C)cc1Cl,PTEDEXZFOXUPMH-UHFFFAOYSA-N
rxn:4:207325:224302,CC(=O)c1c[nH]c2c(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)cnc(C(F)(F)F)c12,WSDWCJGCZHKHCZ-UHFFFAOYSA-N
rxn:4:188069:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2ccc(OCC#N)c(Cl)c2)c1,RMASAQNGWITPMO-UHFFFAOYSA-N
rxn:4:215488:224302,COc1c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nnn1C(C)C,GBOXJLSNHAIIIU-UHFFFAOYSA-N
rxn:4:174834:222469,CCOC(=O)C(=O)c1c(F)cc(-c2ccc(C(=O)NCc3ccc(OC)cc3)cc2)cc1F,SGTOIYBTRSMGGG-UHFFFAOYSA-N
rxn:4:195163:225905,CON(C)C(=O)c1ccc(-c2ccc(Cl)c(F)c2[N+](=O)[O-])c(Cl)c1,UUSWCNVLOZTLFQ-UHFFFAOYSA-N
rxn:4:210460:226132,Cc1cc(C2(C#N)CC2)ccc1-c1ccc(C)c2c(Cl)c(C#N)cnc12,RQEDKWMDWWZEHQ-UHFFFAOYSA-N
rxn:4:217475:226893,Cc1cc([N+](=O)[O-])c2nonc2c1-c1cc(Cl)c(C(F)(F)F)cc1F,GHFHERPWODKTSK-UHFFFAOYSA-N
rxn:4:176339:226043,C#Cc1ccc(OC(F)F)c(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1,ODKMXZPMLBCMQA-UHFFFAOYSA-N
rxn:4:217356:224797,CCCCOc1c(F)c(F)c(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)c(F)c1F,OTUYBZBGEBJASG-UHFFFAOYSA-N
rxn:4:188744:227534,CCOc1cc(F)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(F)c1,AJCPZADUBHNAOC-UHFFFAOYSA-N
rxn:4:219804:225761,CC(C)Cc1ccc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)c([N+](=O)[O-])c1,QAVNPQDCWFFMNN-UHFFFAOYSA-N
rxn:4:205018:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(CC(F)(F)F)cn2)c1F,KDXHEXNFJWZSCO-UHFFFAOYSA-N
rxn:4:210459:228175,CCOc1cccc(-c2cc(C)c(Cl)c3c(C#N)nccc23)c1Cl,NNQPGVXBLLHDOX-UHFFFAOYSA-N
rxn:4:194171:222805,O=C1C(=O)N(CC(F)(F)F)c2ccc(-c3cc(F)c(F)c(N4CCC(O)CC4)c3)cc21,REKFSFCFXVNONZ-UHFFFAOYSA-N
rxn:4:211646:225603,N#CC1(c2cccc(-c3cc(F)c4c(Cl)n[nH]c4c3)c2F)CCC1,ICUJEQBZOPJCFS-UHFFFAOYSA-N
rxn:4:214547:223368,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2ccc(Cl)c3[nH]ncc23)cc1,DZZXBXQRHYXMOY-UHFFFAOYSA-N
rxn:4:205079:228281,COc1cc(Cl)c(C)c(-c2ncc(OC(C)=O)cn2)c1,XVHNXYHQQCWOBY-UHFFFAOYSA-N
rxn:4:210029:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(Cl)c2ccnc(C#N)c12,BTYRWGIBIGFSLP-UHFFFAOYSA-N
rxn:4:220564:227910,CCC(C)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cn1,JFSUZYQMPHPCDU-UHFFFAOYSA-N
rxn:4:210392:226068,COc1cc2c(Cl)ncnc2cc1-c1c(C)cc(C(C)(C)C)cc1C,UQHMHHABIZQSFP-UHFFFAOYSA-N
rxn:4:210375:226339,CC(=O)c1c[nH]c2c(-c3cc(C#N)cc(Cl)c3C3CC3)cnc(Cl)c12,FSNOEDIDMHDKMB-UHFFFAOYSA-N
rxn:4:186178:226340,COC(=O)Cc1cc(C)c(C#N)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1,BSDYTGNFMYEMTN-UHFFFAOYSA-N
rxn:4:197795:222400,CC1(c2cccc3c(-c4ccc(C(=O)Nc5nnn[nH]5)cc4)ccnc23)CC1,KNYUENSTAYTANC-UHFFFAOYSA-N
rxn:4:188371:225815,COc1c(CC#N)ccc(-c2ccc(C3CC3)cc2C(F)(F)F)c1Cl,UCDUWYFWLYWMEG-UHFFFAOYSA-N
rxn:4:181232:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)c(F)c(C(C)=O)c2)c1[N+](=O)[O-],AJUUGVIHNRCOCY-UHFFFAOYSA-N
rxn:4:218439:228147,CCCc1cc(-c2c(C)[nH]c3c(Cl)ncnc23)cnc1Cl,AGTWHLHAUJKGQU-UHFFFAOYSA-N
rxn:4:176563:226136,CCC(=O)Oc1ccc(-c2cc(C3CC3)c(C)cc2C#N)cc1Cl,ZVCUXSNQZOQLJX-UHFFFAOYSA-N
rxn:4:218077:223919,CN(C(=O)c1ccc(-c2ccc3c(Cl)n[nH]c3n2)cc1Cl)C1CCCCC1,UJYCSORVOZMDLX-UHFFFAOYSA-N
rxn:4:199127:227829,O=C1c2cncc(-c3ccccc3C3CCC3)c2CCC1F,KUTGPBAJUWRFEQ-UHFFFAOYSA-N
rxn:4:212265:226043,COc1c(F)cc(Cl)c(-c2cc(F)cc3c(Cl)nc(C)nc23)c1[N+](=O)[O-],RXBKEBAEUKYFOW-UHFFFAOYSA-N
rxn:4:218439:226696,Cc1[nH]c2c(Cl)ncnc2c1-c1cnc(-c2ccoc2)c(Cl)c1,JWXDUEXUVBYNNZ-UHFFFAOYSA-N
rxn:4:210458:226545,CCCOc1c(Cl)ccc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)c1F,RBCIGTBLYBLWCH-UHFFFAOYSA-N
rxn:4:220437:227100,Cc1cc(C2CC2)cc(F)c1-c1cc([N+](=O)[O-])c2c(C#N)n[nH]c2c1,IPFCLAZPXBRWCX-UHFFFAOYSA-N
rxn:4:195790:223043,O=C(NC1CC1)c1ccc(-c2cc(C3CC3)c(Cl)cn2)cc1Cl,DKPNSTOVINECRI-UHFFFAOYSA-N
rxn:4:220296:228834,Cc1cc(Cl)c(-c2ccc(Cc3nnn[nH]3)cc2)cc1F,FUNONRZMCNBMEJ-UHFFFAOYSA-N
rxn:4:210027:226493,COCCOc1ccc(-c2ccc3c(Cl)c(C#N)cnc3c2)c(Cl)c1,XNXNBWREKBOWMV-UHFFFAOYSA-N
rxn:4:220564:223459,Cc1cn[nH]c1-c1n[nH]c([N+](=O)[O-])n1,IJDPGMQOCQTRQQ-UHFFFAOYSA-N
rxn:4:179328:225122,Cc1cc(-c2cncc(O[Si](C)(C)C(C)(C)C)c2)c(Cl)c(C(=O)C(F)(F)F)c1F,HSIXXDDYAZYQTF-UHFFFAOYSA-N
rxn:4:183151:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(c2)C(=O)CC2(CC2)O3)c1F,TZEPDSHCSANWBO-UHFFFAOYSA-N
rxn:4:218077:225603,N#CC1(c2cccc(-c3ccc4c(Cl)n[nH]c4n3)c2F)CCC1,HDFNAGHCJMLJDM-UHFFFAOYSA-N
rxn:4:218057:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)cc2n[nH]nc12,PXEDCHCBPRSRSJ-UHFFFAOYSA-N
rxn:4:216558:224302,CC(C)n1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)n1,JQQXMMJAGXGROB-UHFFFAOYSA-N
rxn:4:217354:227506,N#Cc1ncnc2ccc(-c3cccc(/C=C/[N+](=O)[O-])c3)cc12,UBGIGQWKFQJEQF-VOTSOKGWSA-N
rxn:4:216372:226860,O=[N+]([O-])c1c[nH]c(-c2cc(Cl)ccc2OC(F)(F)F)n1,OTXDTGRBEZQMQF-UHFFFAOYSA-N
rxn:5:183190:226664:223456,CC1(C)Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cc(N3CCCC3)ncc2F)C1=O,YTXVWBYTMOIBAD-UHFFFAOYSA-N
rxn:5:194934:227821:228473,C#Cc1nc(-c2cc([N+](=O)[O-])ccc2F)ccc1-c1cc(C)cc(C)c1CC,NRQOIJOAJIMJQD-UHFFFAOYSA-N
rxn:5:198666:223456:227971,CC(C)(C)c1ccncc1-c1cccc2cc(-c3ccc(=O)[nH]n3)ncc12,UNGCZVMFKOLLKC-UHFFFAOYSA-N
rxn:5:198621:223324:229036,Cc1cc(F)ccc1-c1ccnc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,SBMKWGMXWNFQPB-UHFFFAOYSA-N
rxn:5:181957:228940:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(F)c(F)c2F)cc1,AEMHUKIKXURDOB-UHFFFAOYSA-N
rxn:5:188721:228018:223456,O=c1ccc(-c2ncc(-c3cc(F)cc(C4CC4)c3)cc2OCC2CC2)n[nH]1,MOIGVKAUJQLJRI-UHFFFAOYSA-N
rxn:5:182635:223343:223456,O=C1Cc2ccc(-c3ccc(-c4ccc(=O)[nH]n4)c4occc34)cc2N1,GAQYXIBKQZCNEE-UHFFFAOYSA-N
rxn:5:196765:226601:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1c(OC(C)C)ccc(F)c1F,QPKDLMFDKUPXBA-UHFFFAOYSA-N
rxn:5:180023:226907:223456,O=c1ccc(-c2cc(Cc3ccccc3)cc(-c3cccc4c3CCC43CC3)c2)n[nH]1,NVBYOARMINHTSI-UHFFFAOYSA-N
rxn:5:199074:226907:223456,Cc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cccc4c3CCC43CC3)c12,BNBGNWVGIYXOEL-UHFFFAOYSA-N
rxn:5:179197:223456:223207,CCc1n[nH]c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3OC3CC3)cc12,JQVPEGWWMPGDOX-UHFFFAOYSA-N
rxn:5:199082:223456:223324,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C)c2cn[nH]c2c1,KDEPTCUELRWWHW-UHFFFAOYSA-N
rxn:5:195460:223456:227054,COc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc(C)c2C#N)ccc1C1CC1,XZNFIVFHDXUUDD-UHFFFAOYSA-N
rxn:5:199058:223247:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3cc4c(C)n[nH]c4cc3F)c(C)ccc12,KPOBRSKWBSZQKY-UHFFFAOYSA-N
rxn:5:198913:223002:223456,Cc1cc2c(-c3ccc(C4CCNCC4)cc3F)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,KDEKECZXZQIVMY-UHFFFAOYSA-N
rxn:5:180232:223456:223011,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cc2[nH]ncc2cc1OC(C)C,HOAVIIHOHMALDJ-UHFFFAOYSA-N
rxn:5:194934:228796:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(OC)ccc1F,MYASPYYVGGASNW-UHFFFAOYSA-N
rxn:5:180142:227102:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cc(C(C)(C)C)ccc2F)c1,QPZQMXCQJBPHGA-UHFFFAOYSA-N
rxn:5:196788:226907:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cccc2c1CCC21CC1,TXXBKIHBVLXLII-UHFFFAOYSA-N
rxn:5:199065:228277:223456,COc1ccc(F)c(C)c1-c1ccc2nc(-c3ccc(=O)[nH]n3)c(C)cc2c1,IHCTXNIVDAQYEC-UHFFFAOYSA-N
rxn:5:179551:223456:226422,CCOc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(F)ccc1N1CCCC1,LIGFWDKDYOZEJZ-UHFFFAOYSA-N
rxn:5:188253:223234:227115,COC(=O)c1cc(C#N)cc(-c2ccc(-c3ncc[nH]3)cc2)c1-c1cc(C)c(C2CC2)cc1F,PBZAGEOUQQDROR-UHFFFAOYSA-N
rxn:5:179184:223456:226924,Cc1cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2OC2CC2)c(C)c(C2CC2)c1,ABRAYUUXHSFUSG-UHFFFAOYSA-N
rxn:5:196403:223456:223354,CNC(=O)c1ccc(-c2ccc(-c3cncc(-c4ccc(=O)[nH]n4)c3)cc2)cc1,RSVBASDNTPRZJA-UHFFFAOYSA-N
rxn:5:195525:227107:228908,CCc1cc(-c2cc(OC)ncc2F)ncc1-c1cc(C)cc(C2CC2)c1F,WKJRUNMMEINTFP-UHFFFAOYSA-N
rxn:5:195924:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc(C#N)cc1C1CC1,KKRHZKDKZIDBHR-UHFFFAOYSA-N
rxn:5:179189:223456:227102,CCC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)(C)C)ccc1F,JRDQVXYFMZTATM-UHFFFAOYSA-N
rxn:5:198750:223211:223456,COc1ccc(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c2cc[nH]c12,JSSWEOBYILPXNG-UHFFFAOYSA-N
rxn:5:198745:223456:226136,Cc1cc(C#N)c(-c2cc(-c3ccc(=O)[nH]n3)cc3cccnc23)cc1C1CC1,QLDZAPQOQQYNEN-UHFFFAOYSA-N
rxn:5:182818:223456:227283,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccccc23)cc(C2CC2)n1,HLVISOQRNLQOOA-UHFFFAOYSA-N
rxn:5:182891:227329:223324,COc1ccc(C(C)=O)cc1-c1cccc2c1CCC2c1cc(C)c2cn[nH]c2c1,RTDKNUWIRPTWEV-UHFFFAOYSA-N
rxn:5:199055:223246:223456,COc1ccc(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2)c2cn[nH]c12,WRPRMMNXVGVMJK-UHFFFAOYSA-N
rxn:5:195960:223456:226907,O=c1ccc(-c2ccc(-c3cnco3)c(-c3cccc4c3CCC43CC3)c2)n[nH]1,FNFHHKCUEHRAKH-UHFFFAOYSA-N
rxn:5:181283:227355:223248,CCOc1ccc(C)c(F)c1-c1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1CC,CMNUCPUGBGZLPY-UHFFFAOYSA-N
rxn:5:192965:226953:223456,Cc1cc(Oc2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1c(C)ccc2cccnc12,VRUVNWLIMGUVME-UHFFFAOYSA-N
rxn:5:198661:228983:223324,C#Cc1ccccc1-c1nccc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,DLBQBFDKMTVABJ-UHFFFAOYSA-N
rxn:5:194936:223456:227072,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)cc1OC,IWRMEDVKJMEWPB-UHFFFAOYSA-N
rxn:5:198405:223233:227115,Cc1cc(-c2nccc3occ(-c4ccc(-c5ccn[nH]5)cc4)c23)c(F)cc1C1CC1,DCPRXFFKAIMSOB-UHFFFAOYSA-N
rxn:5:191678:227837:223456,CCOc1cc(-c2cc(C)cc(C3CC3)c2)cnc1-c1ccc(=O)[nH]n1,HFZYGXXEECSFNN-UHFFFAOYSA-N
rxn:4:198923:222770,Cc1cc(-c2ccc(C(=O)NC3CCCC3)c(Cl)c2)c2[nH]ccc2c1Cl,QRVNBLMPOJWTAZ-UHFFFAOYSA-N
rxn:4:218077:224077,CC(C)(C)[Si](C)(C)n1cc(-c2ccc3c(Cl)n[nH]c3n2)c2ccccc21,OOGYYBJWIOBYOE-UHFFFAOYSA-N
rxn:4:217357:227922,CCc1cc(OC)ccc1-c1cc([N+](=O)[O-])c2c(Cl)n[nH]c2c1,XICPIWKCFJHVHI-UHFFFAOYSA-N
rxn:4:201252:228446,COC(=O)c1c(C#N)ccc(-c2cc(F)cc(OC)c2Cl)c1[N+](=O)[O-],AOJQJPBIUBMLFH-UHFFFAOYSA-N
rxn:4:188744:227346,CCCc1cc(F)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(F)c1,HCXXXUHPQAMETR-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:4:188744:223376,COc1cc(-c2c(Cl)ccc3[nH]ncc23)ccc1C=C[N+](=O)[O-],QXUJNECKGJGFDN-UHFFFAOYSA-N
rxn:4:191915:227031,CC(C#N)c1ccc(-c2ccc(C3CC3)cc2C#N)cc1Cl,CUVPIQXNDMEBOI-UHFFFAOYSA-N
rxn:4:217551:227327,Cc1cc(-c2ccc(OC(C)C)c(Cl)c2)c2ncc([N+](=O)[O-])n2c1,FLVVFNKTQZMGMW-UHFFFAOYSA-N
rxn:4:219804:225288,CC(C)Oc1ccc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)c(C(F)(F)F)c1,KVHWARLJEAVOTA-UHFFFAOYSA-N
rxn:4:218160:225311,Fc1ccc2[nH]nnc2c1-c1cc(C(F)(F)F)c(C2CC2)cc1Cl,WIDDVXXGDBIDIL-UHFFFAOYSA-N
rxn:4:211746:224307,CC(C)(C)[Si](C)(C)Oc1cc(F)c(-c2cccc3cncnc23)c(F)c1,UMMIKLDXUQWTKJ-UHFFFAOYSA-N
rxn:4:191350:226043,COc1c(F)cc(Cl)c(-c2ccc(CC#N)cc2F)c1[N+](=O)[O-],YYBVGCDUILJABD-UHFFFAOYSA-N
rxn:4:217536:222877,CCn1cc(-c2ccc(C(=O)NC(C)(C)C)c(Cl)c2)c2ncnc(Cl)c21,PWVZZTSFHIICAL-UHFFFAOYSA-N
rxn:4:195587:224308,Cc1cc(-c2cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c2)cnc1C(F)F,IOSQHSIGARZOLH-UHFFFAOYSA-N
rxn:4:189747:222400,CN(C(=O)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(Cl)c1)c1cccc(F)c1,ZPELQYFPDNSCNG-UHFFFAOYSA-N
rxn:4:218450:226742,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(C#N)cc1C(F)(F)F,GCPBPPHATPCETR-UHFFFAOYSA-N
rxn:4:208502:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(C3COC3)cn2)c1F,YJMAGSHOTYRRMT-UHFFFAOYSA-N
rxn:4:188159:229182,O=[N+]([O-])c1cc(F)cc(-c2cc(F)cnc2Cl)c1OC(F)F,RHNTZANEKODLAP-UHFFFAOYSA-N
rxn:4:220564:225282,CCC(C)c1ncc(-c2n[nH]c([N+](=O)[O-])n2)cc1C(F)(F)F,MMECKWRURIFHNV-UHFFFAOYSA-N
rxn:4:181655:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(F)c(C3OCCO3)c2Cl)c1F,FEPCHDNSYDNOPZ-UHFFFAOYSA-N
rxn:4:195161:226861,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(OC(F)(F)F)c(F)c2)c1,AKWZYFGBBUDNHA-UHFFFAOYSA-N
rxn:4:195167:227367,CCOc1cc(Cl)c(-c2cc(Cl)cc([N+](=O)[O-])c2F)cc1C,DFESQCALHODUGD-UHFFFAOYSA-N
rxn:4:188249:228468,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1cncc([N+](=O)[O-])c1C,CGOJKRAYNHRFLZ-UHFFFAOYSA-N
rxn:4:215473:225204,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(C(F)(F)F)cc(C2CC2)c1C,RWGCEMRDCJMEBD-UHFFFAOYSA-N
rxn:4:178817:228428,COc1cc(F)c(F)c(-c2ccc(OC(C)=O)c(Cl)c2)c1,BQLJVAYGMJNFFU-UHFFFAOYSA-N
rxn:4:178825:228427,COc1ccc(-c2ccc(OC(C)=O)cc2F)c(F)c1Cl,LUHXCTNJWJCAEF-UHFFFAOYSA-N
rxn:4:191694:227505,NOCc1ccc(-c2ccc(/C=C/[N+](=O)[O-])cc2)c(Cl)c1,DWHZLRFAVWFESC-BQYQJAHWSA-N
rxn:4:205313:228209,CCCc1cc(-c2cc(C#N)c(C)cc2Cl)nc(Cl)n1,DGZFBMNMQJNUKI-UHFFFAOYSA-N
rxn:4:212071:226043,COc1c(F)cc(Cl)c(-c2cc(C)c3c(Cl)n[nH]c3c2)c1[N+](=O)[O-],RRQRBHDHRBNZQP-UHFFFAOYSA-N
rxn:4:178738:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)ccc2C(=O)C(F)F)c1[N+](=O)[O-],VCYPVMVGWANOTL-UHFFFAOYSA-N
rxn:4:216372:227445,O=[N+]([O-])c1c[nH]c(-c2cnc(Cl)c(C3CCC3)c2)n1,GDSQBLVTWQWCSM-UHFFFAOYSA-N
rxn:4:210458:228004,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(C2CC2)c(Cl)c1,DCRXSODTANDACT-UHFFFAOYSA-N
rxn:4:212115:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc2[nH]nc(C)c2cc1F,KPMARJOLZRDSOG-UHFFFAOYSA-N
rxn:4:198495:223920,CN(C(=O)c1ccc(-c2cc(Cl)c3c(c2)=NC(=O)C=3)c(Cl)c1)C1CCCCC1,NECHOKSCSSTSKF-UHFFFAOYSA-N
rxn:1:43373:14232,CCCC(c1cnn[nH]1)n1cc(-c2cccc(I)c2C)nn1,LZPQIDYXWVAEGO-UHFFFAOYSA-N
rxn:1:42107:31663,O=Cc1cc(I)cc(I)c1OCc1cn(CC#Cc2c(Cl)cccc2Cl)nn1,KFUHHNYKKPZCER-UHFFFAOYSA-N
rxn:1:62688:22996,O=[N+]([O-])OCc1cn(-c2cc(I)cc(I)c2I)nn1,QFZWWJGSUFDTEP-UHFFFAOYSA-N
rxn:1:47638:17032,O=c1[nH]ncc(-n2cc(-c3cc(C4CCC4)n(-c4ccc(I)cc4)n3)nn2)c1Cl,PQIAIXNOKKBIMP-UHFFFAOYSA-N
rxn:1:62688:2894,Clc1ncc(Br)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,HXBRZQIYEDNVMX-UHFFFAOYSA-N
rxn:1:43719:39449,O=c1[nH][nH]c(=O)n1CCc1cn(-c2ccc(Cl)c(I)c2)nn1,PAEQITVMXCMLLS-UHFFFAOYSA-N
rxn:1:47286:37726,COc1ccc(Cl)c(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Cl)c3O)nn2)c1,VPNJFRHCTMBPHB-UHFFFAOYSA-N
rxn:1:62588:5290,CCCc1nnnn1Cc1cn(C2CCCC2I)nn1,JUMPLWDAEWOORQ-UHFFFAOYSA-N
rxn:1:59968:23538,Nc1c(-c2cn(C3=C(Br)C(=O)OC3)nn2)oc2c(I)cncc12,LBRJLCUUOLQTQC-UHFFFAOYSA-N
rxn:1:60111:22842,Ic1c(C2CCCC2)nn(-c2cncc(-c3cn(I)nn3)c2)c1I,BDNVXTLKTJVSSJ-UHFFFAOYSA-N
rxn:1:49432:586,OB(O)c1cn(C2(CI)CCNC2)nn1,OJTLRCKFVGLMQW-UHFFFAOYSA-N
rxn:1:43719:7439,C[Si](C)(CCCCl)c1cn(-c2ccc(Cl)c(I)c2)nn1,IGQWEJIPRBKWQT-UHFFFAOYSA-N
rxn:1:53047:39921,O=[N+]([O-])c1cc(F)cc(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)c1O,XAUYZFGZQDNIBR-UHFFFAOYSA-N
rxn:1:60277:771,Clc1ccc(Br)c(Cn2cc(CCC3(CCI)N=N3)nn2)n1,YKAAYJRVSCJEAX-UHFFFAOYSA-N
rxn:1:60111:3001,Fc1cc(-c2cn(I)nn2)c(Cl)nc1Cl,XESAGPVXEUMICS-UHFFFAOYSA-N
rxn:1:48292:2788,COc1ccc(C(O)C(O)Cn2cc(-c3cc(Br)cc(Br)c3O)nn2)c(Br)c1,XIXLBLJIGBVYON-UHFFFAOYSA-N
rxn:1:47486:31198,COc1cc(Cl)ncc1-c1cn(CC(O)C(O)c2ccc(N)c(Cl)c2Cl)nn1,AAQBYDBKLPXQLM-UHFFFAOYSA-N
rxn:1:49433:20729,Clc1ncn(Cc2cn(C3(CI)CNC3)nn2)c1Cl,MRTPNJULSCMQEH-UHFFFAOYSA-N
rxn:1:62588:28700,CNC(c1cn(C2CCCC2I)nn1)C1CC1,GIPAAYGFIUMRIS-UHFFFAOYSA-N
rxn:1:62688:23775,Fc1cnn(C2(c3cn(-c4cc(I)cc(I)c4I)nn3)CCCC2)c1,OZPOAOHKQBBXCW-UHFFFAOYSA-N
rxn:1:62688:7025,O=C(O)CC1(OCc2cn(-c3cc(I)cc(I)c3I)nn2)CC1,BQNNZDXSXOERFZ-UHFFFAOYSA-N
rxn:1:62688:5149,CCC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1ccc(O)cc1C,SUWDCOPRGAOSMB-UHFFFAOYSA-N
rxn:1:62863:8693,C[Si](C)(CCCI)c1cn(-c2nonc2NC(=O)CCl)nn1,GPIXGUBLPVWNLC-UHFFFAOYSA-N
rxn:1:62688:2221,NC1(CC(=O)Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,DDKAWJCBJCKJFS-UHFFFAOYSA-N
rxn:1:59847:26569,Nc1c(N2CC(c3cn([C@@H]4CCCCC[C@H]4I)nn3)CC2=O)cc(Cl)nc1Cl,OHYJYVRZBGGVFN-LIXJUXSLSA-N
rxn:1:62688:2207,CC1CCC(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CN1,LBCQHFBBCXNBPO-UHFFFAOYSA-N
rxn:1:45437:23783,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(C2(n3cc(Br)cn3)CCCC2)nn1,FARDKELDFURVNX-UHFFFAOYSA-N
rxn:1:52474:27889,Nc1ccc(C2CC2CCn2cc(-c3cc(O)c(Cl)cn3)nn2)c(Cl)c1Cl,XQPBLQCTGJHTNT-UHFFFAOYSA-N
rxn:1:62588:23725,O=NN1CCC(c2cn(C3CCCC3I)nn2)C1,YBPUWPHOQCVKRN-UHFFFAOYSA-N
rxn:1:41718:38928,O=C(Cl)CCCc1cn(-c2cc(Br)ccc2I)nn1,KYTULFXFSCHUBF-UHFFFAOYSA-N
rxn:1:45437:23799,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(C2(n3cccn3)CCCC2)nn1,AIIYMKSDWOGDBG-UHFFFAOYSA-N
rxn:1:62688:38343,Clc1cnccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,HOQYRKULYPDJMT-UHFFFAOYSA-N
rxn:1:64965:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ncc(Br)nn5)C4)nn3)cc21,BMRCVPAPHYZQPH-UHFFFAOYSA-N
rxn:1:62688:31523,Fc1cncc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1Cl,FYADOGWDAOTIMZ-UHFFFAOYSA-N
rxn:1:59550:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3OC(F)(F)F)nn2)c1,MKGJBPQYKHJFEN-UHFFFAOYSA-N
rxn:1:49432:7439,C[Si](C)(CCCCl)c1cn(C2(CI)CCNC2)nn1,OEPUTUTZFYUATR-UHFFFAOYSA-N
rxn:1:42477:26948,O=C1CC(c2cn(CC#Cc3cc(CO)ccc3Cl)nn2)CN1c1cc(Cl)c(I)cn1,NGVRTSWVAPKJKX-UHFFFAOYSA-N
rxn:3:41420:6287:142033,CONC(=O)c1ccc(C=CCn2cc(Cn3nncc3C3CC3)nn2)c(C(F)(F)F)c1,ZXUHJLDNQWJCEB-UHFFFAOYSA-N
rxn:3:50803:23186:93679,N#C[C@@H]1C[C@@H]1c1cn(-c2ccc(C(=O)NCC3CC34CCCc3ccccc34)cc2)nn1,ZEBQSWKZMPVOBW-ZRJSSGIKSA-N
rxn:3:41420:7401:142033,CONC(=O)c1ccc(C=CCn2cc(-c3cnn4c3CCCC4)nn2)c(C(F)(F)F)c1,CJFUKNISYFUGKZ-UHFFFAOYSA-N
rxn:3:60582:38333:139334,C=CC[C@H](C(=O)NCC1CCC1CC)n1cc(-c2cccc(F)c2)nn1,DIOORTDKGWDDIR-GSQSYGFSSA-N
rxn:3:50803:927:137510,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)cc1,ALAHGVBHVLQBPH-UHFFFAOYSA-N
rxn:3:60338:6155:73250,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1ccc2c(c1)CCC2,LMPZLJZIHHBZPM-UHFFFAOYSA-N
rxn:3:60582:3254:89105,C=CC[C@H](C(=O)NCC1CC12CC2)n1cc(-c2ccc(C)c3ccccc23)nn1,VFPGSFRNQPWBLA-IVAFLUGOSA-N
rxn:3:50803:24137:112918,Cc1ccccc1C(F)(F)C(C)NC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,KDZAFWNMUADBBZ-JFSACEIJSA-N
rxn:3:50803:32195:113363,CC1(C)C(CNC(=O)c2ccc(-n3cc(-c4cc(F)cnc4F)nn3)cc2)C1(C)C,QYMJRYYRBQQXPQ-UHFFFAOYSA-N
rxn:3:60338:709:74780,CC=Cc1cn(-c2cc(C(=O)NC(C)C(CC)CC(C)C)ccc2C(F)(F)F)nn1,KHRNUTUIHOTCKG-UHFFFAOYSA-N
rxn:3:60338:709:76478,CC=Cc1cn(-c2cc(C(=O)NCC(C)(C)c3ccccc3C)ccc2C(F)(F)F)nn1,HXEKELPONFNHOL-UHFFFAOYSA-N
rxn:3:50803:1728:71985,COC(C)(CNC(=O)c1ccc(-n2cc(C3CC(F)(F)C3)nn2)cc1)c1ccccc1,LMDDQNVRFCCUGV-UHFFFAOYSA-N
rxn:3:50803:32416:141508,Cc1cc(C)c(CCC(C)(C)CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)c(C)c1,QXFZXQQBKJDZRA-UHFFFAOYSA-N
rxn:3:56855:23136:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C3(c4cn(C)c5ccc(C#N)cc45)CC3)nn2)c(C(F)(F)F)c1,ZHEDHKGJGJZQPB-UHFFFAOYSA-N
rxn:3:50803:32416:137750,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC4CC4c4ccccc4)cc3)nn2)C1,OIZHQCCNDLNRPR-UHFFFAOYSA-N
rxn:3:50803:32277:73472,Cc1cnc(-c2cn(-c3ccc(C(=O)NCC4(c5ccccc5)CC4C)cc3)nn2)cc1F,CARAGUUEIHUFOF-UHFFFAOYSA-N
rxn:3:60338:927:109135,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NCC(C)(F)c3ccco3)ccc2C(F)(F)F)nn1,BHIVUJZOJNMILA-UHFFFAOYSA-N
rxn:3:50803:23188:92142,CC(CCNC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C1CC1,WEWDXSSGWNWMLH-UHFFFAOYSA-N
rxn:3:60582:38331:133696,C=CC[C@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccccc2C(F)(F)F)nn1,ZBMLTNPPCPQCHC-LSBZLQRGSA-N
rxn:3:50803:32416:115707,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC4(Cc5ccccc5)CCC4)cc3)nn2)C1,NUCRFVMRQCKJOR-UHFFFAOYSA-N
rxn:3:60338:31532:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4(F)CCC4)nn3)c2)c(C)c1,LTUQJZRWFVYQGD-UHFFFAOYSA-N
rxn:3:59820:2758:122064,CCc1cccc(CC)c1CNC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,OXTNBONDEHNSLA-UHFFFAOYSA-N
rxn:3:50803:12191:141285,CC(NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1cccc2c1CCC2,DUSDOCIJUPUNDX-HHBYWCROSA-N
rxn:3:60580:38331:133696,C=CC[C@@H](C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2ccccc2C(F)(F)F)nn1,ZBMLTNPPCPQCHC-BJZITVGISA-N
rxn:3:60338:927:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCC(C)(C)C#N)nn2)c1,SKYNIBIOLHETRT-UHFFFAOYSA-N
rxn:3:60338:32416:75045,CC1(C#N)CC(c2cn(-c3cc(C(=O)NCC4(c5ccccc5)CC5(CC5)C4)ccc3C(F)(F)F)nn2)C1,WXQQCONTEQDRFU-UHFFFAOYSA-N
rxn:3:60338:11968:98620,O=C(NCC1CC1c1coc2ccccc12)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,FWWAVOOBWGKUJB-UHFFFAOYSA-N
rxn:3:60340:6549:133371,Cc1cc(C(=O)NCC2(c3cccc(C)c3C)CC2)ccc1-n1cc(CC(C)(C)C#N)nn1,JLQIGOCNBMYFEV-UHFFFAOYSA-N
rxn:3:43197:2758:127758,Cc1cccc(C)c1C1(CNC(=O)c2cc(F)c(C#CCn3cc(CC(F)F)nn3)c(F)c2)CC1,FMIILNQSZIQCAE-UHFFFAOYSA-N
rxn:3:50803:6549:114835,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NC(C)(C)c3ccc4occc4c3)cc2)nn1,NCBORESIGCVURL-UHFFFAOYSA-N
rxn:3:50803:39714:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)c1ccccc1,RIJQFVPRVBNPCC-UHFFFAOYSA-N
rxn:4:209999:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cccc3cn(C(F)F)nc23)c(F)c1Cl,CMNVGJJQUQAOIF-UHFFFAOYSA-N
rxn:4:203019:226340,CCCc1ccnc(C#N)c1-c1cc(C#N)cc(C2CC2)c1Cl,AMZLIEHRZLVNNA-UHFFFAOYSA-N
rxn:4:217478:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2c(Cl)c([N+](=O)[O-])cnc2n1,FUKOYMBQBRFFHF-UHFFFAOYSA-N
rxn:4:215473:228008,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(Cl)cc(C2CC2)c1,WORGHFOLUUOPKX-UHFFFAOYSA-N
rxn:4:188159:229194,O=[N+]([O-])c1cc(F)cc(-c2cc(F)nc(Cl)c2)c1OC(F)F,PTBJFGYSXNWORE-UHFFFAOYSA-N
rxn:4:220564:228855,O=[N+]([O-])c1nc(-c2cnc3ccnn3c2)n[nH]1,VLDJESTUQAUGSS-UHFFFAOYSA-N
rxn:4:208152:227550,CCOc1ccc(-c2cnc([N+](=O)[O-])cc2Cl)c(F)c1Cl,NNPXGMQIBSKUIF-UHFFFAOYSA-N
rxn:4:212055:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc2[nH]nc(Cl)c2cc1C,HWUHTOPYIQPYCQ-UHFFFAOYSA-N
rxn:4:210458:227323,CCC(C)c1cc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)cnc1Cl,OVSLIFQBHPWELW-UHFFFAOYSA-N
rxn:4:218144:223978,CC(C)(C)OC(=O)c1ccc(-c2cc(F)cc3nn[nH]c23)cc1C(F)(F)F,GFLDPNAECBOPQW-UHFFFAOYSA-N
rxn:4:195171:225905,CON(C)C(=O)c1ccc(-c2c(Cl)cc(F)cc2[N+](=O)[O-])c(Cl)c1,KSKVSJOASYXSFE-UHFFFAOYSA-N
rxn:4:191915:228216,CC(C#N)c1ccc(-c2cncc(C3CC3)c2Cl)cc1Cl,NRYCFEIGZJUSMW-UHFFFAOYSA-N
rxn:4:185770:226435,NOCCOc1ccc(-c2ccc(-n3cccc3)cc2Cl)cc1Cl,DXEPHZFGTPCVPE-UHFFFAOYSA-N
rxn:4:181327:226043,COc1c(F)cc(Cl)c(-c2cc(C(C)(F)F)ccc2Cl)c1[N+](=O)[O-],KHULYOGNXGCGHA-UHFFFAOYSA-N
rxn:4:195161:226548,COC(=O)Cc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c(Cl)c1,VTCJOCLGMMEBBC-UHFFFAOYSA-N
rxn:4:217015:228015,Cc1nc(-c2ccc(-c3cccc(Cl)c3C3CC3)cc2Cl)n[nH]1,NFIIYIZVFUFVCQ-UHFFFAOYSA-N
rxn:4:195167:223165,CC(=O)Nc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c(Cl)c1C,OAFCXAGXBDUNDX-UHFFFAOYSA-N
rxn:4:217551:227121,Cc1cc(-c2ccc(C(C)(C)C)cc2Cl)c2ncc([N+](=O)[O-])n2c1,XQTWTJPORFXYTQ-UHFFFAOYSA-N
rxn:4:210459:227250,CCCOc1cc(Cl)ccc1-c1cc(C)c(Cl)c2c(C#N)nccc12,XBXVMAUMBSYAQL-UHFFFAOYSA-N
rxn:4:221892:226780,COc1c(F)cc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c(OC)c1Cl,CVEUWOPNEUHZPS-UHFFFAOYSA-N
rxn:4:182739:226043,COc1c(F)cc(Cl)c(-c2ccc3c(c2Cl)OCC3)c1[N+](=O)[O-],JYGBVOIYAVLUHB-UHFFFAOYSA-N
rxn:4:218450:227324,Cc1nc2c(Cl)[nH]cnc-2c1-c1cnc(Cl)c(CC(C)C)c1,YRSQSPARWBUQFG-UHFFFAOYSA-N
rxn:4:217475:227571,CCOc1cc(F)c(-c2c(C)cc([N+](=O)[O-])c3nonc23)cc1Cl,HROQBTYBMXOCTK-UHFFFAOYSA-N
rxn:4:208448:226893,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(Cl)c(C(F)(F)F)cc1F,BMPKKHQZDXRZRB-UHFFFAOYSA-N
rxn:4:218450:227584,COc1cc(-c2c(C)nc3c(Cl)[nH]cnc2-3)cc(OC)c1Cl,ZAHZHQOWANJSQL-UHFFFAOYSA-N
rxn:4:198936:226043,COc1c(F)cc(Cl)c(-c2cc3c(ccn3C)cc2F)c1[N+](=O)[O-],WNLWABSUPLQHJI-UHFFFAOYSA-N
rxn:4:220564:227278,N#CC1(c2ccc(-c3n[nH]c([N+](=O)[O-])n3)cn2)CC1,FFJPKINBBYTCGL-UHFFFAOYSA-N
rxn:4:186175:222400,COC(=O)Cc1cc(C)cc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1C#N,WYSWDNGEPUDWQS-UHFFFAOYSA-N
rxn:4:221892:227557,COc1ccc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c(OC)c1Cl,OEDQBAIMTUBVKE-UHFFFAOYSA-N
rxn:4:220877:228936,Cc1nn2cc(-c3c(F)ncc(Cl)c3C)cnc2c1[N+](=O)[O-],XXIVJWDYFQRVPA-UHFFFAOYSA-N
rxn:4:197169:226336,N#CC1=Cc2cc(Cl)cc(-c3cc(C#N)c(C4CC4)cc3Cl)c2OC1,PDYOOOZHPIDKDP-UHFFFAOYSA-N
rxn:4:188221:226037,COc1c(C(F)(F)F)ccc(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c1F,PCYFLISFFFODTP-UHFFFAOYSA-N
rxn:4:220686:228004,Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(C2CC2)c(Cl)c1,CEKVQUWXLJQJTE-UHFFFAOYSA-N
rxn:4:220564:228305,CC(C)Oc1cnc(-c2n[nH]c([N+](=O)[O-])n2)cn1,IATOOAWINMODJP-UHFFFAOYSA-N
rxn:4:196882:227367,CCOc1cc(Cl)c(-c2ccc(C3CC(=O)CC(=O)C3)nc2)cc1C,YINOPDHBOGZOEC-UHFFFAOYSA-N
rxn:4:220438:228409,COc1ccc(F)c(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c1Cl,LYCVSUFTHVIFJY-UHFFFAOYSA-N
rxn:4:191765:227235,CCOc1ccc(-c2cc(OC)cc([N+](=O)[O-])c2Cl)cc1C#N,XANNVVYHOMIIHH-UHFFFAOYSA-N
rxn:4:208998:228224,Cc1cc(C#N)cc(-c2cc(C3CCC3)nc(Cl)n2)c1Cl,CYEMHYBMURMUIW-UHFFFAOYSA-N
rxn:1:56035:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2c[nH]c3cccc(Br)c23)nn1,QGRDMZAUQPGIMI-UHFFFAOYSA-N
rxn:1:58399:17748,Cc1cc(CCCn2cc(-c3cc(I)c4c(c3)C3(CC3)C(=O)N4)nn2)c(N)c(C(=O)O)c1,GTBYXQZUGDYRKW-UHFFFAOYSA-N
rxn:1:59968:19467,O=C1OCC(n2cc(-c3cnn(Cc4cccc(I)c4)c3)nn2)=C1Br,PZXLAFPQEVEWKC-UHFFFAOYSA-N
rxn:1:60111:22261,In1cc(-c2oncc2C2CC2)nn1,SHEMTHQUYVTJQT-UHFFFAOYSA-N
rxn:1:62688:37759,Oc1cnc(Cl)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,HPRRFGVZXAYUAU-UHFFFAOYSA-N
rxn:1:55268:12243,COc1cc(Cl)c(-c2cn(CC3CC3c3ccc(Cl)cc3O)nn2)cc1Cl,FSUKXFRFUNTDKQ-UHFFFAOYSA-N
rxn:1:62688:15216,O=c1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)n(CCF)[nH]1,SZXBRRHTXZGVLO-UHFFFAOYSA-N
rxn:1:59886:5582,Cc1cc(-n2cc(C3(Oc4cccc(I)c4)CCCC3)nn2)cnc1Br,HQVWWUURSWCFCR-UHFFFAOYSA-N
rxn:1:41774:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(CC=Cc3cc(I)c[nH]3)nn2)c1,KVJPDTAGLJRGRQ-UHFFFAOYSA-N
rxn:1:42353:31489,Cc1cc(O)ncc1C#CCn1cc(-c2cc(Cl)ccc2I)nn1,ZSFBLWHEOLPTHB-UHFFFAOYSA-N
rxn:1:62688:4068,CCC1Nc2ccccc2N(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C1=O,YGVFREIKZUJKGL-UHFFFAOYSA-N
rxn:1:53020:17748,Nc1c(C(=O)O)cc(Cl)cc1C1CC1CCn1cc(-c2cc(I)c3c(c2)C2(CC2)C(=O)N3)nn1,KJVKJGWPJSVKKH-UHFFFAOYSA-N
rxn:1:43658:23841,O=C1NC(c2cn(CC#Cc3cc(Br)ccc3Br)nn2)C2CCC12,UQPQMVCKSFUYEN-UHFFFAOYSA-N
rxn:1:41718:2840,CN1CCC(Cc2cn(-c3cc(Br)ccc3I)nn2)CC1,GVASCFHAKCZOOI-UHFFFAOYSA-N
rxn:1:41718:38537,NC1(Cc2cn(-c3cc(Br)ccc3I)nn2)CCOCC1,CPFMAVKIGMWETC-UHFFFAOYSA-N
rxn:1:41907:1660,CC(CC(C)(C)OC(N)=O)c1cn(-c2ccc(I)cc2Cl)nn1,TYTGTGVQKHJQTN-UHFFFAOYSA-N
rxn:1:62221:771,Clc1cc(Cl)nc(Cn2cc(CCC3(CCI)N=N3)nn2)c1,HNEQFODTMDTSNM-UHFFFAOYSA-N
rxn:1:58392:24238,Nc1c(CCCn2cc(-c3cc(Br)ccc3I)nn2)cc(F)cc1C(=O)O,ZIZDKQHUXRFXHR-UHFFFAOYSA-N
rxn:1:62545:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccnc4[nH]cc(Br)c34)nn2)c(I)c1,KGWJIZWPQBJOLG-UHFFFAOYSA-N
rxn:1:55651:1570,O=Cc1cnc(Cl)cc1-n1cc(COc2c(I)cc(C=NO)cc2I)nn1,RYFBHQRTLXYMCK-UHFFFAOYSA-N
rxn:1:41718:11022,O=COCc1cn(-c2cc(Br)ccc2I)nn1,DYICHVISVVTHSL-UHFFFAOYSA-N
rxn:1:62688:16832,O=C(O)c1cnn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c1C1CC1,XACZXNYETWMUNM-UHFFFAOYSA-N
rxn:1:62315:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccnc(Br)c3)nn2)c(I)c1,ACLDCVNGVOMFMX-UHFFFAOYSA-N
rxn:1:41994:3031,Oc1ccc(C#CCn2cc(-c3c(Br)cccc3Br)nn2)nn1,NKEQRGQPOXULLC-UHFFFAOYSA-N
rxn:1:62688:4182,CC(C)(C)C(C#N)NCc1cn(-c2cc(I)cc(I)c2I)nn1,QQLSYWRLAQTGIK-UHFFFAOYSA-N
rxn:1:43719:667,CC(=O)OC(CCCl)c1cn(-c2ccc(Cl)c(I)c2)nn1,SMPURUDZPYQVDM-UHFFFAOYSA-N
rxn:1:62688:79,CNc1c(Cl)ncnc1NCc1cn(-c2cc(I)cc(I)c2I)nn1,ZPXUBMRQUDAPPV-UHFFFAOYSA-N
rxn:1:65609:31330,O=c1[nH]nc(Cl)cc1-c1cn(-c2c(Br)cc(Br)cc2Br)nn1,ZMWMXVZHNKSQDM-UHFFFAOYSA-N
rxn:1:41718:38388,CCC(N)(CC)c1cn(-c2cc(Br)ccc2I)nn1,PCXWIQGQTYAFNP-UHFFFAOYSA-N
rxn:1:40865:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4cnc(C(=O)O)c(N)c4)nn3)c2)c(I)c1I,BQPUOMXBAYAODO-UHFFFAOYSA-N
rxn:1:45437:2957,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(Cc2c(Cl)ncnc2Cl)nn1,ZOLVQGCLZLNCQS-UHFFFAOYSA-N
rxn:1:60640:31489,CC(C)Cc1n[nH]cc1Cn1cc(-c2cc(Cl)ccc2I)nn1,KXSSHJONZGQEQL-UHFFFAOYSA-N
rxn:1:62688:33162,CC(NC(=O)c1cnc2ncc(Br)cn12)c1cn(-c2cc(I)cc(I)c2I)nn1,IFAOXOIFDYOZIN-UHFFFAOYSA-N
rxn:1:62688:28731,Ic1cc(I)c(I)c(-n2cc(C3(c4cccnc4)CCC3)nn2)c1,HRMOQILHPLBGGV-UHFFFAOYSA-N
rxn:1:46769:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3C=CCCBr)nn2)c1,BMBCKPQPPZQOQV-UHFFFAOYSA-N
rxn:1:62688:33948,CC(C)(CCl)C(=O)Nc1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)nc1,PIXSVOFVAJWCJL-UHFFFAOYSA-N
rxn:1:57080:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(Cl)nc4)nn3)cc21,XBKKLZHYCDPNDF-UHFFFAOYSA-N
rxn:1:62688:3438,CN1CCC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1=O,PMQWNTVUWKWPAR-UHFFFAOYSA-N
rxn:1:45202:38145,CCN1C(=O)C(Cl)=C(n2cc(-c3cc(I)ccc3Cl)nn2)C1O,BRIZSSKIIXIWIS-UHFFFAOYSA-N
rxn:1:59968:5743,CC(C)CC(Oc1ccccc1I)c1cn(C2=C(Br)C(=O)OC2)nn1,AYZXWOFHGNROJC-UHFFFAOYSA-N
rxn:1:62688:31350,O=C(NCc1cn(-c2cc(I)cc(I)c2I)nn1)c1cc(Br)c(Br)[nH]1,YFCRBGKCVNQEFK-UHFFFAOYSA-N
rxn:1:62688:24175,Ic1cc(I)c(I)c(-n2cc([C@@H]3CNC[C@@H]3C3CC3)nn2)c1,AKHRUOZAIIHDGK-GHMZBOCLSA-N
rxn:1:53562:70,O=C(CBr)OCc1cn(Cc2ccc(Br)cc2I)nn1,GKMPRROYNJLZOQ-UHFFFAOYSA-N
rxn:1:42353:22681,Cc1cc(O)ncc1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,LUHRJGXDWCMMQG-UHFFFAOYSA-N
rxn:1:41907:24193,Clc1cc(I)ccc1-n1cc(C2(CBr)CC3(CCOCC3)C2)nn1,XCRFAFXNYJUNLN-UHFFFAOYSA-N
rxn:1:44000:22260,CC(C)c1cnoc1-c1cn(-c2ccc(C[C@H](N)C(=O)O)cc2I)nn1,GNZATDKQKXMBCD-ZDUSSCGKSA-N
rxn:1:42029:5582,Cc1ccc(-n2cc(C3(Oc4cccc(I)c4)CCCC3)nn2)cc1I,YQSLHWXFRGXQDX-UHFFFAOYSA-N
rxn:1:59986:2239,NC(C(=O)c1cn(-c2c(Br)cc(Cl)cc2Br)nn1)C1CC1,CTEOMIHNHDELKK-UHFFFAOYSA-N
rxn:1:48184:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3ccc(F)cc3Br)nn2)c(C)c1Br,ZPRJXAIDFPCAQL-UHFFFAOYSA-N
rxn:1:42360:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cnc(Cl)nc4N)nn3)cc21,YNBLMLCMDRWYJY-UHFFFAOYSA-N
rxn:1:62688:9210,CC1(C)CC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)CCO1,JDODSBXUSMKEDA-UHFFFAOYSA-N
rxn:1:41718:2478,O=CC1(Cc2cn(-c3cc(Br)ccc3I)nn2)CC2CCC1O2,RIQYWCZFVXQLBM-UHFFFAOYSA-N
rxn:1:62688:27889,Oc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncc1Cl,TXUHUKBNAUMRAD-UHFFFAOYSA-N
rxn:1:65609:6014,CC(C)(Nc1nccnc1Cl)c1cn(-c2c(Br)cc(Br)cc2Br)nn1,MOMRRAJNBWUTQT-UHFFFAOYSA-N
rxn:1:40075:37726,Nc1cc(Cl)c(C=CCn2cc(-c3cc(Cl)cc(Cl)c3O)nn2)cn1,ASCUJKKMTBFWHV-UHFFFAOYSA-N
rxn:1:41907:5687,Oc1ccccc1OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCCC1,RFJQPFJFBJJDKX-UHFFFAOYSA-N
rxn:1:52471:5997,Nc1cc(Cl)c(C2CC2CCn2cc(Cn3ccc(I)n3)nn2)cc1Cl,BFLVSOUVIOFWOW-UHFFFAOYSA-N
rxn:1:62688:28114,O=C(O)c1cccc(C2(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2)c1,XKALKAYSZZCATP-UHFFFAOYSA-N
rxn:1:59968:3392,O=C1OCC(n2cc(-c3cccc(F)c3Cl)nn2)=C1Br,PREULRKWEKKPNF-UHFFFAOYSA-N
rxn:1:60111:2812,Brc1cccc(Cc2cn(I)nn2)n1,XUIDFNXXOXOPMD-UHFFFAOYSA-N
rxn:1:62688:28592,Ic1cc(I)c(I)c(-n2cc(C3(c4ccncc4)CCCC3)nn2)c1,SUQFMDXHPWSVPV-UHFFFAOYSA-N
rxn:1:52497:8693,C[Si](C)(CCCI)c1cn(Cc2c[nH]nc2C(F)(F)F)nn1,PBEVMNWGBBBFIJ-UHFFFAOYSA-N
rxn:1:42242:17764,COc1ncc(C#CCn2cc(-c3cc(I)c4c(c3)C(C(C)C)C(=O)N4)nn2)cn1,ZXZJSSCURUIRFI-UHFFFAOYSA-N
rxn:1:62688:12212,F[C@@H]1CNC[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,QCASUVRAHQGHFW-JGVFFNPUSA-N
rxn:1:55865:1188,Nc1cc(Cl)c(C2CC2Cn2cc(C(O)c3ccc(I)cc3)nn2)c(Cl)c1,WRUUBIVMVWBOEQ-UHFFFAOYSA-N
rxn:1:53562:32689,Oc1cncc(Cl)c1-c1cn(Cc2ccc(Br)cc2I)nn1,HNJSABOTPIAOLW-UHFFFAOYSA-N
rxn:1:62688:39224,NOCc1cn(-c2cc(I)cc(I)c2I)nn1,POCXULCNQMFPEW-UHFFFAOYSA-N
rxn:1:62688:1201,CC(C)(Nc1nc(C(=O)O)co1)c1cn(-c2cc(I)cc(I)c2I)nn1,BIIVYEKVKFTAJI-UHFFFAOYSA-N
rxn:1:55948:1582,NC(c1cn(CCI)nn1)C1CC1,RXISKIIUXBAUMR-UHFFFAOYSA-N
rxn:1:51241:38433,NC1(c2cn(Cc3cccc(Cl)c3Cl)nn2)CCCC1,IRWLFXMXKCWUGU-UHFFFAOYSA-N
rxn:1:59847:25898,Cc1cc(N2CC(c3cn([C@@H]4CCCCC[C@H]4I)nn3)CC2=O)nc(Cl)n1,DMMWYBNVXPAYBN-JYRZLJSNSA-N
rxn:1:47486:28279,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(C=O)c(F)c(F)c3Br)nn2)c(Cl)c1Cl,SVXKIXSSMCFVTP-UHFFFAOYSA-N
rxn:1:62588:3414,NC1(Cc2cn(C3CCCC3I)nn2)CC1,MDTZXEMLYJBGPV-UHFFFAOYSA-N
rxn:1:49800:39278,CCC(N)c1cn(CC2C(c3c(Cl)cccc3Br)C2(F)F)nn1,QRLBXQAWFJVGTB-UHFFFAOYSA-N
rxn:1:43251:17764,Cc1c(C#CCn2cc(-c3cc(I)c4c(c3)C(C(C)C)C(=O)N4)nn2)cnc(Cl)c1[N+](=O)[O-],HYKYKAUVKISOPX-UHFFFAOYSA-N
rxn:1:45202:19043,CCN1C(=O)C(Cl)=C(n2cc(-c3ccnn3Cc3ccc(O)cc3Br)nn2)C1O,JCABRSWSBUZMLC-UHFFFAOYSA-N
rxn:1:47492:3115,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3ccc(Br)cc3O)nn2)cc1Cl,NZFGLKMLLIGIFV-UHFFFAOYSA-N
rxn:1:49915:31313,Nc1cccc(C2C(Cn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1N,ZQGAGOPQYLAFAS-UHFFFAOYSA-N
rxn:1:56566:31526,Nc1c(C(=O)O)cc(F)cc1C1CC1Cn1cc(-c2cc(I)cc(I)c2)nn1,COSKVNLRXFPGDG-UHFFFAOYSA-N
rxn:1:55900:5747,CC(C)CC(Oc1ccc(I)cc1)c1cn(CC2CC2c2cc(Cl)cc(N)c2O)nn1,GZZRTTLXYICHHM-UHFFFAOYSA-N
rxn:1:49976:1598,C[Si](C)(C)OC(C#N)c1cn(CC2C(c3c(N)cccc3Cl)C2(F)F)nn1,GBLMPZLCUBODFO-UHFFFAOYSA-N
rxn:1:62688:13798,CC(=O)N(CC(=O)O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,DVUYBDOAXVVOPF-UHFFFAOYSA-N
rxn:1:62688:92,Nc1nc(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c[nH]1,GVZRBIJVIKRSNL-UHFFFAOYSA-N
rxn:1:49432:48,N#Cc1cn(Cc2cn(C3(CI)CCNC3)nn2)nc1Br,NTACGJJXTFLVQV-UHFFFAOYSA-N
rxn:1:62588:31639,IC1CCCC1n1cc([C@H]2C[C@H]3C[C@H]3N2)nn1,WKWGUMQKCLRFOP-BXIJZRHWSA-N
rxn:1:43730:39742,ON=Cc1cn(-c2ccc(Br)cc2I)nn1,IYOHZEFBYAHPMF-UHFFFAOYSA-N
rxn:1:41162:17748,Nc1c(C=CCn2cc(-c3cc(I)c4c(c3)C3(CC3)C(=O)N4)nn2)cc(F)cc1C(=O)O,KHMVGMXTAWTUSV-UHFFFAOYSA-N
rxn:1:61782:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccc(C(F)(F)F)c(Br)c3)nn2)c(I)c1,BYVMTFMWIFDLPO-UHFFFAOYSA-N
rxn:1:52157:1570,ON=Cc1cc(I)c(OCc2cn(Cc3cn[nH]c3)nn2)c(I)c1,GDQDVULEGXPRGQ-UHFFFAOYSA-N
rxn:1:62863:31526,O=C(CCl)Nc1nonc1-n1cc(-c2cc(I)cc(I)c2)nn1,PFWVZPIRTOFKDW-UHFFFAOYSA-N
rxn:1:62688:17475,CCc1cc(N)nn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,JMZWQXJNNDPTDO-UHFFFAOYSA-N
rxn:1:62688:17785,O=C1Nc2c(-c3cn(-c4cc(I)cc(I)c4I)nn3)cc(F)cc2C12CCCC2,WWABXLDCMTWFMB-UHFFFAOYSA-N
rxn:1:41718:39088,NC1(c2cn(-c3cc(Br)ccc3I)nn2)CCCCCC1,ZOFYPOSUAWIMAK-UHFFFAOYSA-N
rxn:1:62688:23624,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)n1cc(C(=O)O)cn1,KLGSQOAYEBOWBU-UHFFFAOYSA-N
rxn:1:60111:24238,Brc1ccc(I)c(-c2cn(I)nn2)c1,DLMWTVUFROMTPK-UHFFFAOYSA-N
rxn:1:51777:1570,CC1(CCn2cc(COc3c(I)cc(C=NO)cc3I)nn2)N=N1,OZLIMHQJERJBTF-UHFFFAOYSA-N
rxn:1:55442:22261,Brc1cncc(Br)c1C1CC1Cn1cc(-c2oncc2C2CC2)nn1,IMOMOTVIJGITJP-UHFFFAOYSA-N
rxn:1:62688:22260,CC(C)c1cnoc1-c1cn(-c2cc(I)cc(I)c2I)nn1,MJGPOWMVEMMENZ-UHFFFAOYSA-N
rxn:1:62688:39429,O=C1COCC(=O)N1Cc1cn(-c2cc(I)cc(I)c2I)nn1,GHFLSULSXCKDEH-UHFFFAOYSA-N
rxn:1:59109:3714,Oc1ccc(Cl)nc1CCCCn1cc(COc2cccc(I)c2)nn1,LHNWGVUDFBDHMD-UHFFFAOYSA-N
rxn:1:57566:771,Clc1cc(Cl)c(CCCn2cc(CCC3(CCI)N=N3)nn2)cc1Cl,AHAAQVGVRNBZLU-UHFFFAOYSA-N
rxn:1:62327:1570,CC(CBr)Cn1cc(COc2c(I)cc(C=NO)cc2I)nn1,LHHCAPPXFDHDRX-UHFFFAOYSA-N
rxn:1:62688:12065,O=C(O)CNCCc1cn(-c2cc(I)cc(I)c2I)nn1,YICCPCCGDCQRIX-UHFFFAOYSA-N
rxn:1:42882:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cc(F)cc(C(=O)O)c4)nn3)cc21,KCGKIOLMCRGQGL-UHFFFAOYSA-N
rxn:1:44511:3168,Oc1c(F)cc(Br)cc1-c1cn(CC(O)CCl)nn1,IKYIFDXTNCDVEH-UHFFFAOYSA-N
rxn:1:47127:38759,Cc1cc(Cl)ncc1C(O)C(O)Cn1cc(-c2c(C)cc(C)c(Br)c2C)nn1,JPVKKINXLJWHAK-UHFFFAOYSA-N
rxn:1:46930:23215,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(-c2ccc(Br)c(CBr)c2)nn1,WNJUGZVGMGXZNF-UHFFFAOYSA-N
rxn:1:62588:28326,COCC1(c2cn(C3CCCC3I)nn2)CCCC1,LKSVFDNPUSYHLG-UHFFFAOYSA-N
rxn:1:51541:38145,CNCC1C(c2ccccc2-n2cc(-c3cc(I)ccc3Cl)nn2)C1(F)F,MGOIOOWOOCDBMZ-UHFFFAOYSA-N
rxn:1:45191:1674,O=C1C(Cl)=C(n2cc(-c3ccc(I)o3)nn2)C(O)N1C1CC1,VPJNNPPWYUYKSN-UHFFFAOYSA-N
rxn:1:51887:20555,Nc1c(-c2cn(CCC3CC3c3cc(O)ccc3Br)nn2)cnc(Cl)c1I,APUJEJOYXPSGEO-UHFFFAOYSA-N
rxn:1:57483:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(Cl)c(Cl)c4)nn3)cc21,USSGPQUPCODLIN-UHFFFAOYSA-N
rxn:1:43696:38433,NC1(c2cn(CC#Cc3c(Br)cc(F)cc3Br)nn2)CCCC1,PKTFJKRCOJJHIB-UHFFFAOYSA-N
rxn:1:60111:24039,ICCCCCc1cn(I)nn1,HZGWTTFRNLQYNK-UHFFFAOYSA-N
rxn:1:42109:1228,CC1(C)CCCC1(O)c1cn(CC#Cc2cccc(Cl)c2Cl)nn1,HGZQVWQSKXQZBD-UHFFFAOYSA-N
rxn:1:57273:31313,O=c1ccc(-c2cn(CCCc3c(Br)cccc3Br)nn2)n[nH]1,JNDPVJHXHLXHKB-UHFFFAOYSA-N
rxn:1:62688:25719,Cc1[nH]c(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)c(C#N)c1C,KSPQUHOAFOEGMO-UHFFFAOYSA-N
rxn:1:47673:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cc(Cl)cc(C=O)c4O)nn3)cc21,OKMBCUDJCBQREK-UHFFFAOYSA-N
rxn:1:47486:2763,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Br)c3O)nn2)c(Cl)c1Cl,RFGHMNCCKLFIGT-UHFFFAOYSA-N
rxn:1:43697:33948,CC(C)(CCl)C(=O)Nc1ccc(-c2cn(-c3cc(Cl)ccc3I)nn2)nc1,QFLKQDFWOHFQHK-UHFFFAOYSA-N
rxn:1:62688:5186,CC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1ccccc1O,YEAIJVIRUUEVCZ-UHFFFAOYSA-N
rxn:1:59930:2788,N[C@@H]1COC[C@@H]1n1cc(-c2cc(Br)cc(Br)c2O)nn1,OBXKTNSHMOHETH-KOLCDFICSA-N
rxn:1:43689:28579,Oc1ccc(Br)nc1C#CCn1cc(C2(c3ccccc3Br)CCC2)nn1,RJYMBMKSUZVPEY-UHFFFAOYSA-N
rxn:1:62688:28582,FC(F)(F)c1ccccc1C1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,GTAIRSFOHZWIRW-UHFFFAOYSA-N
rxn:1:62688:1540,Nc1cc(C(=O)O)cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,SHTVBTKFKCPTIT-UHFFFAOYSA-N
rxn:1:45202:28450,CCN1C(=O)C(Cl)=C(n2cc([C@H]3C[C@H]3Cl)nn2)C1O,MWHYYYMLDZVKFR-CXPMQJMOSA-N
rxn:1:62688:38460,O=C(O)C1CC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,GHOMDIJEOYLCPP-UHFFFAOYSA-N
rxn:1:62688:38947,CCC(O)(CC)c1cn(-c2cc(I)cc(I)c2I)nn1,HHMQOSCQKMSOTH-UHFFFAOYSA-N
rxn:1:42136:19044,Oc1ccc(Cl)c(C#CCn2cc(-c3ccnn3Cc3cccc(O)c3Br)nn2)c1,LOEIYGVZTUCFJX-UHFFFAOYSA-N
rxn:4:210381:227112,COc1ncnc2cc(-c3cc(Cl)c(C4CC4)cc3C)c(Cl)cc12,FWOZLFWMIPJJEI-UHFFFAOYSA-N
rxn:4:191769:227553,COC(=O)c1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c(Cl)c1,VVOWPAWAIDSCOK-UHFFFAOYSA-N
rxn:4:218299:226336,Cc1cc(-c2cc(C#N)c(C3CC3)cc2Cl)cc2nn[nH]c12,DOZNLEATARPAEN-UHFFFAOYSA-N
rxn:4:197492:226340,CCc1c[nH]c2c(-c3cc(C#N)cc(C4CC4)c3Cl)ccc(Cl)c12,GDZRBLDJOYGUHN-UHFFFAOYSA-N
rxn:4:186176:222400,COC(=O)Cc1c(C)ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1C#N,UEEHVKQCYZJKFN-UHFFFAOYSA-N
rxn:4:178768:226134,Cc1c(-c2ccc(Cl)c(C(=O)C(F)F)c2F)cc(C#N)cc1C1CC1,RCQDXUJFFNGHKE-UHFFFAOYSA-N
rxn:4:210086:223003,N#Cc1nccc2c(Cl)cc(-c3ccc(Cl)c(C4CCNCC4)c3)cc12,JVEKBSKKZUDAAD-UHFFFAOYSA-N
rxn:4:208168:227798,O=[N+]([O-])c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)nc1F,MJDWDNSKYWKXRF-UHFFFAOYSA-N
rxn:4:188744:228167,CCOc1cc(Cl)ccc1-c1ccc(C=C[N+](=O)[O-])c(OC)c1,DKDIRGXCMZGPBV-UHFFFAOYSA-N
rxn:4:205178:227550,CCOc1ccc(-c2ccnc([N+](=O)[O-])c2OC)c(F)c1Cl,RTSGFWQQYMFTNC-UHFFFAOYSA-N
rxn:4:198683:226043,COc1c(F)cc(Cl)c(-c2cc3c(nc2Cl)C(=O)CC3)c1[N+](=O)[O-],JIKIXNGEEWQIFP-UHFFFAOYSA-N
rxn:4:191362:226133,Cc1c(C#N)cc(C2CC2)cc1-c1cc(Cl)c(F)c(CC#N)c1,TUYVUVXBUMBNFT-UHFFFAOYSA-N
rxn:4:208448:228960,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(Cl)cc(F)c1F,LZLINFVSBWCNLL-UHFFFAOYSA-N
rxn:4:210207:223049,COc1cc(-c2ccc(C(=O)NC3CC3)cc2F)cc2n[nH]c(Cl)c12,ZTOSNHDQOMSGBI-UHFFFAOYSA-N
rxn:4:191396:225860,Cc1nccn1-c1ccc(-c2cc(Cl)c(F)c(CC#N)c2F)c(Cl)c1,LPWYLCGCXIZKHJ-UHFFFAOYSA-N
rxn:4:195796:226188,COc1ncc(-c2cc(C)c([Si](C)(C)C)cc2C)c(Cl)c1C,SHFFJJDBEFXZBI-UHFFFAOYSA-N
rxn:4:217619:227026,N#Cc1ccc(-c2cnc3[nH]nc(C4CC4)c3c2)cc1C1CC1,MQEINHDEJPPGDE-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:4:201252:229212,COC(=O)c1c(C#N)ccc(-c2cnccc2C)c1[N+](=O)[O-],LLYFGLMUURWGSA-UHFFFAOYSA-N
rxn:4:218220:225730,CCCCOc1c(Cl)ccc(-c2cc3[nH]n[n+]([O-])c3cc2F)c1F,YMEVGLORFAONRS-UHFFFAOYSA-N
rxn:4:196882:227837,Cc1cc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)cc(C2CC2)c1,WGJGAIZIHXEFCE-UHFFFAOYSA-N
rxn:4:208448:226890,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(F)c(C(F)(F)F)cc1Cl,ROODEZBZSRWOEO-UHFFFAOYSA-N
rxn:4:208448:226885,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(C(F)(F)F)cc(Cl)c1F,OPPKOOIDGTUMRQ-UHFFFAOYSA-N
rxn:4:214953:228216,CCOC(=O)c1cc(-c2cncc(C3CC3)c2Cl)n2ncnc(Cl)c12,XELSAVJYRWLNRV-UHFFFAOYSA-N
rxn:4:211528:226355,COc1cc(Cl)c(-c2c[nH]c3c(Cl)cncc23)cc1C1CC1,KAJXDRVOWATMQV-UHFFFAOYSA-N
rxn:4:181662:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(C2OCCO2)c(F)c1Cl,DFUWROYGCRTHRV-UHFFFAOYSA-N
rxn:4:208448:226889,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(Cl)cc(C(F)(F)F)c1F,ZSFNNAZHSLVQIG-UHFFFAOYSA-N
rxn:4:217221:227571,CCOc1cc(F)c(-c2ccc([N+](=O)[O-])c3nonc23)cc1Cl,UDDANBRWQQAYTB-UHFFFAOYSA-N
rxn:4:218243:227114,Cc1cc(-c2cc(C3CC3)cc(C)c2Cl)c2[nH]nnc2c1,RMCARHUANBYHHH-UHFFFAOYSA-N
rxn:4:188744:228262,COc1cc(-c2ccc(C)c(Cl)c2OC)ccc1C=C[N+](=O)[O-],POPLQVRKMSGGHX-UHFFFAOYSA-N
rxn:4:196572:223024,CCCNC(=O)c1cc(-c2ccc([Si](C)(C)C)c(Cl)n2)ccc1F,OGLFKOSKGLIMJE-UHFFFAOYSA-N
rxn:4:217230:227121,CC(C)(C)c1ccc(-c2cc3[nH]cc(C#N)c3cn2)c(Cl)c1,VFLRTSMODGLUIL-UHFFFAOYSA-N
rxn:5:194934:226218:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1c(F)ccc2ccc(C)nc12,HNMCGOCAEDPSCG-UHFFFAOYSA-N
rxn:5:198670:227876:223324,Cc1oc2ccccc2c1-c1cncc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,HIOTUWQLPRYDBU-UHFFFAOYSA-N
rxn:5:198672:223456:226439,O=c1ccc(-c2ccc3ccc(-c4ccc(-n5cccc5)cc4F)cc3n2)n[nH]1,UTSNFWFJQSGZGA-UHFFFAOYSA-N
rxn:5:182581:226434:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(F)cc(-n2cccc2)c1,NGFDDKTWHVFECL-UHFFFAOYSA-N
rxn:5:197759:223456:227036,CCc1cc2ccc(-c3ccc(=O)[nH]n3)c(C)c2nc1-c1cc(C2CC2)ccc1C#N,TWTBVJFXXLIRSE-UHFFFAOYSA-N
rxn:5:199055:223456:226147,Cc1cc(OC(C)C)cc(C)c1-c1cc(C)c2ccc(-c3ccc(=O)[nH]n3)cc2n1,ANAVMIYBUVPPMN-UHFFFAOYSA-N
rxn:5:196416:223456:227573,CCOc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2cccnc2)cc(F)c1F,MFIVZAVRRMDKLJ-UHFFFAOYSA-N
rxn:5:195464:227107:223459,Cc1cc(-c2cc(C)cc(C3CC3)c2F)c(C#N)c(-c2[nH]ncc2C)c1,CMIQXRBZUJIHMM-UHFFFAOYSA-N
rxn:5:182846:223456:225640,CC1CCCCN1c1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2C(=O)CC3)ccn1,TWPFXAHIVYBMOL-UHFFFAOYSA-N
rxn:5:194934:227952:223324,C#Cc1nc(-c2cc(C)c3cn[nH]c3c2)ccc1-c1cc(C)c(C#N)cc1C,IEERWDCKFLHHRT-UHFFFAOYSA-N
rxn:5:176994:223456:227964,CC1(c2cncc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OCC3CC3)c2)CC1,BHLNZHFTAAIWPM-UHFFFAOYSA-N
rxn:5:192965:228600:223456,COc1ccc(-c2cnc(Oc3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)c(C)c1,HBUXSKPAVDOQKV-UHFFFAOYSA-N
rxn:5:197761:223456:226134,Cc1c(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)cc(C#N)cc1C1CC1,BCTQPQGKDLZAQU-UHFFFAOYSA-N
rxn:5:192169:223456:227102,CC(C)Oc1cc(-c2cc(C(C)(C)C)ccc2F)cnc1-c1ccc(=O)[nH]n1,HAXGIAACNVKJNO-UHFFFAOYSA-N
rxn:5:198474:223456:226216,COc1ccc2ncc(-c3cc(-c4ccc(=O)[nH]n4)cc4ocnc34)cc2c1,FSHWTBXLDAHTED-UHFFFAOYSA-N
rxn:5:196340:227515:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1cc(OC(C)C)cnc1F,FHUGRVXRIRBJOD-UHFFFAOYSA-N
rxn:5:196765:223414:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccnc2[nH]ccc12,OPPKDEOJTXHEGL-UHFFFAOYSA-N
rxn:5:182580:223456:226346,Cc1cc(OC(C)C)c(F)c(-c2c(C)ccc(-c3ccc(=O)[nH]n3)c2C)c1,PTIANPFCUHCKLB-UHFFFAOYSA-N
rxn:5:181957:223411:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3cccnc3[nH]2)cc1,WFGCKQLCYOZAAF-UHFFFAOYSA-N
rxn:5:179554:223456:227365,CCOc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc(OC)c2CC)cc(C)c1F,AWPPPJZYIOVOGO-UHFFFAOYSA-N
rxn:5:182891:223324:226939,Cc1nccc2ccc(C3CCc4c(-c5cc(C)c6cn[nH]c6c5)cccc43)cc12,SFSMVCJMOYCDAZ-UHFFFAOYSA-N
rxn:5:194934:227079:223423,C#Cc1nc(-c2cccc(C=NO)c2)ccc1-c1cc(CC(C)C)ccc1F,VHLVXZNWCCTNRF-UHFFFAOYSA-N
rxn:5:198636:228132:223456,N#CCc1cccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1F,KYFCBCUCWPCIJX-UHFFFAOYSA-N
rxn:5:178616:226181:228127,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2c(C#N)cccc2OC)o1,GOYAEMPWIJLFDB-UHFFFAOYSA-N
rxn:5:178616:226181:227195,COC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)c(-c2cc(F)cc3ccncc23)o1,XMWTZDZECVESTB-UHFFFAOYSA-N
rxn:5:180874:225397:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cccc(C)c2)cc1,SLUSZGYODSMDRN-UHFFFAOYSA-N
rxn:5:198666:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2cccc3cc(-c4ccc(=O)[nH]n4)ncc23)c1F,SJISRXMVJUPPJZ-UHFFFAOYSA-N
rxn:5:179554:223456:226600,CCOc1c(F)c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc(OC)c2CC)c1F,GNUBIFOGQZIEBY-UHFFFAOYSA-N
rxn:5:194934:223319:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c2[nH]ncc2c1,FJSKFWCDYLLOHI-UHFFFAOYSA-N
rxn:5:198638:228570:223456,O=c1ccc(-c2ccc3ccc(-c4cncc(C5CC5)c4)cc3n2)n[nH]1,QWKACGPTFIEKIT-UHFFFAOYSA-N
rxn:5:196788:228914:223456,COc1c(-c2cnc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)ccnc1F,KSMFDGXKPRSTGD-UHFFFAOYSA-N
rxn:5:191684:228637:223456,CCOc1cc(-c2ccc(=O)[nH]n2)nc(-c2cc(C)c(F)cc2C)c1,AEDKGRKJGOZRBI-UHFFFAOYSA-N
rxn:5:180874:228678:223324,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccnn1CC(C)C,QACMCSFQARTQDS-UHFFFAOYSA-N
rxn:5:196788:228461:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cccnc1OC(F)F,WUWSRGOLQGBGHQ-UHFFFAOYSA-N
rxn:5:180876:223456:227102,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)(C)C)ccc1F,AUCVVXDWNFLJPG-UHFFFAOYSA-N
rxn:5:198237:223456:228403,COc1c(F)ccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C)c1F,OCSFBRXUXUMGQM-UHFFFAOYSA-N
rxn:5:182709:227106:223456,Cc1cc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC3=O)cc1C1CC1,DQCDVWIFRQDPTB-UHFFFAOYSA-N
rxn:1:60111:17162,COc1cc(-c2cn(I)nn2)ccc1-n1nc(I)cc1C1CC1,ITRMWJFSWIYASY-UHFFFAOYSA-N
rxn:1:43688:28417,CC(I)Cc1cn(CC#Cc2nc(Cl)ccc2O)nn1,WATMNKKERJNHSK-UHFFFAOYSA-N
rxn:1:62688:8818,FC12CCC(c3cn(-c4cc(I)cc(I)c4I)nn3)(CC1)C2,GTBZBSJWAJLAGV-UHFFFAOYSA-N
rxn:1:62688:1317,CC1(C)OCCC1NCc1cn(-c2cc(I)cc(I)c2I)nn1,QQQHSSKTEUJJKN-UHFFFAOYSA-N
rxn:1:57541:24238,Cc1cc(O)ncc1CCCn1cc(-c2cc(Br)ccc2I)nn1,KSGGKIGQGOHCKK-UHFFFAOYSA-N
rxn:1:59968:28662,CC(C)(CCBr)c1cn(C2=C(Br)C(=O)OC2)nn1,RVXOSIABMMFXIW-UHFFFAOYSA-N
rxn:1:41711:4900,CC(C)C(Br)c1nnc([C@@H](N)Cc2cn(-c3ccc(I)cc3Br)nn2)o1,DBFJXNBEJHWBRB-NBFOIZRFSA-N
rxn:1:65174:14014,CC(C)Oc1ccc(Br)cc1-c1cn(CC2CC(=O)N(c3cc(Cl)cnc3Cl)C2)nn1,YDSIXCWIOGBAKE-UHFFFAOYSA-N
rxn:1:61813:5582,Clc1cc(Br)cnc1-n1cc(C2(Oc3cccc(I)c3)CCCC2)nn1,PZTOFAYCIQZMKE-UHFFFAOYSA-N
rxn:1:40941:270,N#CCC1(Cn2cc(Cc3ccccc3I)nn2)CC1,RLMOXTBPDSIGSK-UHFFFAOYSA-N
rxn:1:41579:2061,CCc1cc(Br)ccc1C=CCn1cc(C(=O)C2(N)CCC2)nn1,GBLHMRJZXSDAAU-UHFFFAOYSA-N
rxn:1:62688:25335,COc1ccc(Cl)c(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)c1F,VOZHFFUDZZAFMY-UHFFFAOYSA-N
rxn:1:59109:8693,C[Si](C)(CCCI)c1cn(CCCCc2nc(Cl)ccc2O)nn1,QJSPCYCGCITZIF-UHFFFAOYSA-N
rxn:1:42029:23725,Cc1ccc(-n2cc(C3CCN(N=O)C3)nn2)cc1I,DCISREKCWOUXHV-UHFFFAOYSA-N
rxn:1:58417:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cc(F)cc([N+](=O)[O-])c4O)nn3)cc21,BKPXMCFEVPOLQD-UHFFFAOYSA-N
rxn:1:41709:38413,CC(C)C(N)c1cn(CC=Cc2ccccc2I)nn1,OKASYYRLAFVXGX-UHFFFAOYSA-N
rxn:1:62530:37759,Cc1cc([C@@H](C)n2cc(-c3cc(Cl)ncc3O)nn2)ccc1Br,FTCDHKDUJJBQEG-SNVBAGLBSA-N
rxn:1:61799:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3cc(F)ccc3I)nn2)C1,XFTOPYWBVBMHHI-UHFFFAOYSA-N
rxn:1:45191:9806,O=C1C(Cl)=C(n2cc(COc3c(Cl)cc(C=NO)cc3Cl)nn2)C(O)N1C1CC1,BQVUNAVKPPRQDO-UHFFFAOYSA-N
rxn:1:42532:3402,Oc1c(Cl)cc(F)cc1C#CCn1cc(C2(O)CCC23CCCC3)nn1,YEOWFPWQGUJHDY-UHFFFAOYSA-N
rxn:1:47492:531,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(Cl)c(F)cc3Br)nn2)cc1Cl,DDBUVECUXNGEKD-UHFFFAOYSA-N
rxn:1:62688:26816,N#Cc1c(Cl)ccc(N)c1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,IXUGTZCWNZTIQR-UHFFFAOYSA-N
rxn:1:51009:16614,CCCc1c(I)cnn1-c1ccc(-c2cn(-c3nc[nH]n3)nn2)cc1OC,FGDWBSWFTSASNN-UHFFFAOYSA-N
rxn:1:52345:1669,Oc1cc(Cl)c(C2CC2CCn2cc(-c3c(Cl)ccc(Cl)c3Cl)nn2)cc1Cl,AHAGQHPGOLRNRE-UHFFFAOYSA-N
rxn:1:62688:35023,CC1CN(C)CCC1(O)c1cn(-c2cc(I)cc(I)c2I)nn1,FBSUKGHMMDEKOW-UHFFFAOYSA-N
rxn:1:49432:23841,O=C1NC(c2cn(C3(CI)CCNC3)nn2)C2CCC12,SYRAXXGIUDZFEF-UHFFFAOYSA-N
rxn:1:49432:32421,Brc1cnc(-c2cn(C3(CI)CCNC3)nn2)[nH]1,FYSRGJNKKOLNJX-UHFFFAOYSA-N
rxn:1:48185:31979,OC(Cn1cc(-c2cc(F)cc(Cl)c2F)nn1)C(O)c1cc(Br)ccc1Br,RRPMBNUVIZTIJI-UHFFFAOYSA-N
rxn:1:62688:17477,Nc1cc(C2CCCC2)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)n1,KFJXAGBAJMZLMO-UHFFFAOYSA-N
rxn:1:42376:23629,CC(c1cn(CC#Cc2nc([N+](=O)[O-])c[nH]2)nn1)n1cc(I)cn1,FQKZHCAADHLKAZ-UHFFFAOYSA-N
rxn:1:60076:22931,Cc1cc(C#N)cc(C)c1-n1cc(-c2cncc(-n3nc(O)cc3I)c2)nn1,FKPRNVWGYGWJHA-UHFFFAOYSA-N
rxn:3:50803:2123:128133,COc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)cc1,MPPYVLLSXLIGFH-UHFFFAOYSA-N
rxn:3:56855:38604:88237,O=C(NOC1CC1)c1ccc(C2CC2Cn2cc(C3(c4ccccn4)CCCC3)nn2)c(C(F)(F)F)c1,JWRNTDATRMHGSH-UHFFFAOYSA-N
rxn:3:50803:11968:75584,COc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)c1,CMVQKBBQXLKGNW-UHFFFAOYSA-N
rxn:3:41420:39101:142033,CONC(=O)c1ccc(C=CCn2cc(-c3cccnn3)nn2)c(C(F)(F)F)c1,FQGYTMFZXVMVNH-UHFFFAOYSA-N
rxn:3:41420:8711:142033,CONC(=O)c1ccc(C=CCn2cc(C3CC3(C)C)nn2)c(C(F)(F)F)c1,LFUVEATUIXOPQU-UHFFFAOYSA-N
rxn:3:60340:2758:72470,COc1ccc(C2(CNC(=O)c3ccc(-n4cc(CC(F)F)nn4)c(C)c3)CC2)cc1,FHLVWDWSWLSZOD-UHFFFAOYSA-N
rxn:3:60338:808:135366,CC(C)C(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)c1ccccc1,OBBHDUWEFCYPGU-UHFFFAOYSA-N
rxn:3:60338:3205:88544,CC(C)(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)C1CC2CCC1C2,BKHIZEBZFABKFE-UHFFFAOYSA-N
rxn:3:56855:5181:142033,CCC(Cc1cn(CC2CC2c2ccc(C(=O)NOC)cc2C(F)(F)F)nn1)c1ccncc1,XDOLZGCMXOQCSW-UHFFFAOYSA-N
rxn:3:56855:38604:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C3(c4ccccn4)CCCC3)nn2)c(C(F)(F)F)c1,IPQJKQVYLOWIMO-UHFFFAOYSA-N
rxn:3:50803:31185:101094,Cc1ccc(C)c(C2(C)CC2NC(=O)c2ccc(-n3cc(-c4ccnc(F)c4F)nn3)cc2)c1,MOXCMGLTHZYQBG-UHFFFAOYSA-N
rxn:3:59820:12104:137186,CCc1cn(-c2cc(C(=O)NCC3C(c4ccc(C)c(C)c4)C3(F)F)cc(C(F)(F)F)c2)nn1,BXXNQLSFTWXKGE-UHFFFAOYSA-N
rxn:3:60338:11968:135466,Cc1cc2c(cc1CNC(=O)c1ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c1)OCCO2,JNSHVYSWZYATHY-UHFFFAOYSA-N
rxn:3:60338:6155:98118,Cn1nnc(-c2cn(-c3cc(C(=O)NC4CCCc5cc6c(cc54)CCO6)ccc3C(F)(F)F)nn2)n1,FVEGAOCHZQYHRA-UHFFFAOYSA-N
rxn:3:50803:28725:73472,CC1CC1(CNC(=O)c1ccc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)cc1)c1ccccc1,ZVXODVQNFPPCDN-JJBJPORNSA-N
rxn:3:60580:28655:81540,C=CC[C@@H](C(=O)N[C@H]1[C@@H](C)C1(C)C)n1cc(-c2cc(C(F)F)ccc2F)nn1,RWPPFGTVHSBYRK-NVGVWMPQSA-N
rxn:3:60582:28655:81540,C=CC[C@H](C(=O)N[C@H]1[C@@H](C)C1(C)C)n1cc(-c2cc(C(F)F)ccc2F)nn1,RWPPFGTVHSBYRK-LQAWEQHXSA-N
rxn:3:49156:39080:84681,COCC(C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc(F)c3ccccc23)nn1,NURMSLGMQGOWHH-UHFFFAOYSA-N
rxn:3:40791:38456:127495,Cc1cc(C(=O)NC2CC2F)ccc1C=CCn1cc(C(C)(C)n2cccc2)nn1,HNSZWDVPJKPELR-UHFFFAOYSA-N
rxn:3:50803:12213:91016,CN1C[C@@H](F)[C@H](c2cn(-c3ccc(C(=O)NCC4(C)Cc5ccccc54)cc3)nn2)C1,UIMWCKDJUBFFOZ-MRBOTJLVSA-N
rxn:3:50803:1728:133507,Cc1ccccc1OC(C)CNC(=O)c1ccc(-n2cc(C3CC(F)(F)C3)nn2)cc1,WZRYYYZQVIWIKO-UHFFFAOYSA-N
rxn:3:59820:39535:120047,CCC(C)[C@H](NC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)cc(C(F)(F)F)c1)c1ccc2c(c1)CCO2,JNGFCUCRDCBVJF-KKFPZRRJSA-N
rxn:3:49499:38560:74634,N#Cc1ccc(-c2cn(C[C@H]3C[C@H](C(=O)NC4(COC5C6CC7CC(C6)CC5C7)CCCC4)C3)nn2)nc1,GGUPYMYTROJNSY-RGNBYYGHSA-N
rxn:3:60338:32416:132018,CC1(C#N)CC(c2cn(-c3cc(C(=O)N[C@H](CC4CC4)c4ccc5c(c4)CCO5)ccc3C(F)(F)F)nn2)C1,PZDRTDKKFLGJBL-XCYFHQAXSA-N
rxn:3:50803:3205:78996,C[C@H](CCc1ccccc1)NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,YXXXAFYCZJADJR-QGZVFWFLSA-N
rxn:3:50803:17875:110076,O=C(NCC1(c2ccccc2)CC1)c1ccc(-n2cc(-c3nccn3CC3CC3)nn2)cc1,ITNGJDLWJFXGJF-UHFFFAOYSA-N
rxn:3:50803:2758:87261,O=C(NC1(CC2Cc3ccccc3C2)CC1)c1ccc(-n2cc(CC(F)F)nn2)cc1,ILUAIUJZHSZFLG-UHFFFAOYSA-N
rxn:3:50803:39714:137801,C[C@H](NC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)C1CCc2ccccc21,PXOWWPMSPVDTKW-LBOXEOMUSA-N
rxn:3:56855:5161:142033,CONC(=O)c1ccc(C2CC2Cn2cc(CC(C)c3ccc(C)cc3F)nn2)c(C(F)(F)F)c1,FODNFNGWBOAUTO-UHFFFAOYSA-N
rxn:3:50803:1728:128133,COc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)cc1,LXYRNAZSLRCCHC-UHFFFAOYSA-N
rxn:3:60338:2758:77853,CC(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1)c1ccco1,BRIFYSOUWCYWKC-UHFFFAOYSA-N
rxn:3:50803:23188:81773,C[C@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C1(c2ccccc2)CC1,FGLZQKJMZSEQNJ-SFHVURJKSA-N
rxn:3:50803:39714:73472,CC1CC1(CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)c1ccccc1,QUBIVYZOUVRFTR-UHFFFAOYSA-N
rxn:1:62688:2008,NC(=O)NCCc1cn(-c2cc(I)cc(I)c2I)nn1,KOJRHTMEDRAGRH-UHFFFAOYSA-N
rxn:1:57195:1598,C[Si](C)(C)OC(C#N)c1cn(CCCc2ccccc2CCl)nn1,CEIGHPZDRGRJJV-UHFFFAOYSA-N
rxn:1:62688:2638,Oc1cccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1O,WMFSENSWVFSVGQ-UHFFFAOYSA-N
rxn:1:62688:7042,CN1C(=O)CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,ZMJZAXAMFMEGDI-UHFFFAOYSA-N
rxn:1:59931:70,O=C(CBr)OCc1cn(-c2ccc(Br)c(Cl)c2Cl)nn1,RZUQIDCHCQCHAO-UHFFFAOYSA-N
rxn:1:51526:31214,CC1(C)OB(c2ccc(C3C(Cn4cc(CBr)nn4)C3(F)F)nc2)OC1(C)C,ROQCORSPWJAFHH-UHFFFAOYSA-N
rxn:1:59588:28417,CC(I)Cc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)C(F)(F)F)nn1,SXRVOXROWVQXJY-UHFFFAOYSA-N
rxn:1:45260:23620,CC(CCI)c1cn(CCC#Cc2nc(Br)ccc2O)nn1,JCZJAMBOGKEBSJ-UHFFFAOYSA-N
rxn:1:60111:17495,Ic1cc(C2CCCC2)n(Cc2cn(I)nn2)n1,JGKMDXOYDLUJIJ-UHFFFAOYSA-N
rxn:1:45180:3176,CN1C(=O)C(Cl)=C(n2cc(Cc3cc(Cl)cc(Cl)c3)nn2)C1O,LWNNYNCDIYOYFE-UHFFFAOYSA-N
rxn:1:61753:2754,Oc1ccc(Br)cc1-c1cn(C2COCC2(F)F)nn1,DXUMOPPTWXEAJN-UHFFFAOYSA-N
rxn:1:49433:1138,O=C(CCCCl)c1cn(C2(CI)CNC2)nn1,FWUZPTFOUMSONJ-UHFFFAOYSA-N
rxn:1:47638:26521,O=C1CC(c2cn(-c3cn[nH]c(=O)c3Cl)nn2)CN1c1cc(Br)ccc1I,NIXDLLNDJSPELI-UHFFFAOYSA-N
rxn:1:45213:5580,CCCN1C(=O)C(Cl)=C(n2cc(C(C)(C)Oc3cccc(I)c3)nn2)C1O,YOKBPZMYLYRORC-UHFFFAOYSA-N
rxn:1:57085:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(Br)cn4)nn3)cc21,UDTVRVWCHYXNGK-UHFFFAOYSA-N
rxn:1:59986:2479,O=CC1(Cc2cn(-c3c(Br)cc(Cl)cc3Br)nn2)CCOCC1,PPFPALFTVGOFGV-UHFFFAOYSA-N
rxn:1:41659:37759,Oc1cnc(Cl)cc1-c1cn(CC=Cc2c(Cl)ccc(Cl)c2Cl)nn1,YKSSAJSVYNLMCE-UHFFFAOYSA-N
rxn:1:60111:38311,O[C@@H]1CCC[C@@H]1Cc1cn(I)nn1,AONAXIOJHIZXQB-HTRCEHHLSA-N
rxn:1:43689:17749,Nc1cc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc2c1NC(=O)C21CC1,OWWFSSJIFMDAFN-UHFFFAOYSA-N
rxn:1:49151:8693,COCC(CO)n1cc([Si](C)(C)CCCI)nn1,IKXPNJMENNKVCA-UHFFFAOYSA-N
rxn:1:62688:7012,Ic1cc(I)c(I)c(-n2cc(Cn3nccn3)nn2)c1,HHCMMONHBGIPPT-UHFFFAOYSA-N
rxn:1:59985:13972,CNC1(c2cn([C@@H]3CC[C@H]3I)nn2)CC1,PPQNAPWJFMKRSL-HTQZYQBOSA-N
rxn:1:51538:8693,C[Si](C)(CCCI)c1cn(CC(=O)Cl)nn1,DHRZXLGDSKETIE-UHFFFAOYSA-N
rxn:1:62688:16889,CCCc1c(CN)cnn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,APDKREIIFWYIRG-UHFFFAOYSA-N
rxn:1:45437:23749,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc([C@H]2C[C@@H](n3cc(CBr)nn3)C2)nn1,OJMPFQFSQPQLJQ-DKTWLAJQSA-N
rxn:1:62688:24136,CC(=O)Nc1cnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cn1,ASANPRKRAHVPJB-UHFFFAOYSA-N
rxn:1:55156:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2ccccc2CBr)nn1,ADUBXUXWGDXUQK-UHFFFAOYSA-N
rxn:1:62688:12190,CO[C@@H]1COC[C@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,MHSAUOIVUVQPLN-QPUJVOFHSA-N
rxn:1:59106:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCCc4cnc(O)c(Cl)c4)nn3)cc21,XDBPMIVMPMPWCJ-UHFFFAOYSA-N
rxn:1:47429:1674,Cc1cc(C(O)C(O)Cn2cc(-c3ccc(I)o3)nn2)c(Cl)cc1N,SEYXYSRFUNAKFS-UHFFFAOYSA-N
rxn:1:57555:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4c(N)ncnc4Cl)nn3)cc21,CZJCSYSMJLWIRA-UHFFFAOYSA-N
rxn:1:62688:28390,COCC(NC(C)C)c1cn(-c2cc(I)cc(I)c2I)nn1,FSAJVOJOJOSNQS-UHFFFAOYSA-N
rxn:1:62688:39403,CC(C)(C)C(=O)c1cn(-c2cc(I)cc(I)c2I)nn1,QSNVPSRJXMEHCD-UHFFFAOYSA-N
rxn:1:41718:31639,Brc1ccc(I)c(-n2cc([C@H]3C[C@H]4C[C@H]4N3)nn2)c1,VIRBEAQLNFCQPA-AVPPRXQKSA-N
rxn:1:52337:38261,Oc1c(Cl)cc(Cl)cc1C1CC1CCn1cc(-c2ccc(F)cc2)nn1,CYCMUGOEZINCHL-UHFFFAOYSA-N
rxn:1:55863:347,Nc1cc(Cl)c(C2CC2Cn2cc(Cc3cccc(I)c3)nn2)cc1Cl,SOZIYDGCORGAPL-UHFFFAOYSA-N
rxn:1:49702:8693,C[Si](C)(CCCI)c1cn(-c2cnccn2)nn1,WINOAQKZYZORQQ-UHFFFAOYSA-N
rxn:1:45213:34829,CCCN1C(=O)C(Cl)=C(n2cc(C(C)NC(=O)c3ccc(I)c(I)c3)nn2)C1O,ZQVAQQIQMHPFFL-UHFFFAOYSA-N
rxn:1:41994:16653,CC(C)Cc1c(-c2cn(CC#Cc3ccc(O)nn3)nn2)cnn1-c1ccc(Cl)cc1Br,DYKBEZNCGIKAHW-UHFFFAOYSA-N
rxn:1:41994:32211,CC(C)(OCCCI)c1cn(CC#Cc2ccc(O)nn2)nn1,TZJMEZNSFVMOOP-UHFFFAOYSA-N
rxn:1:43041:22862,CCCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(C(=O)O)c(Cl)c4)nn3)c2)c(I)c1I,JXNDUPGKPGOLPY-UHFFFAOYSA-N
rxn:1:62688:9806,ON=Cc1cc(Cl)c(OCc2cn(-c3cc(I)cc(I)c3I)nn2)c(Cl)c1,FNIWJHCCMDENJZ-UHFFFAOYSA-N
rxn:1:42109:2359,CC1CCCCC1(O)c1cn(CC#Cc2cccc(Cl)c2Cl)nn1,IZDNKZIGPVNEHJ-UHFFFAOYSA-N
rxn:1:43759:22931,Oc1cc(I)n(-c2cncc(-c3cn(-c4ccccc4C#CCBr)nn3)c2)n1,CPMBGSGWFBRRAP-UHFFFAOYSA-N
rxn:1:62688:1200,Cc1cc(NCc2cn(-c3cc(I)cc(I)c3I)nn2)c(C(=O)O)cn1,HWPVPIVZDZYITG-UHFFFAOYSA-N
rxn:1:62688:32124,COCOc1cc(Cl)c(C2CC2)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,INCPQKCAZYMLPG-UHFFFAOYSA-N
rxn:1:62688:29454,Ic1cc(I)c(I)c(-n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)c1,FWVQSYFCUCMBIH-UHFFFAOYSA-N
rxn:1:60111:6164,C[Si]1(C)CCC(c2cn(I)nn2)C1,YKWYAIQHGQGZJT-UHFFFAOYSA-N
rxn:1:62688:2962,Clc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c(Cl)nn1,SVKCTOUMVVCGAD-UHFFFAOYSA-N
rxn:1:41711:31854,CO[C@@H](C)[C@H](N)c1cn(-c2ccc(I)cc2Br)nn1,QLKRLVMZCXAFOF-MADCSZMMSA-N
rxn:1:45202:7829,CCN1C(=O)C(Cl)=C(n2cc([B-](F)(F)F)nn2)C1O,VPGVRSGODZRRHQ-UHFFFAOYSA-N
rxn:1:57112:17760,O=C1Nc2c(I)cc(-c3cn(CCCc4ccc(O)nn4)nn3)cc2C1C1CC1,JAPYOWZOYMENEE-UHFFFAOYSA-N
rxn:1:62688:1369,O=c1cnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c[nH]1,ZZLCBDQYCFZKTB-UHFFFAOYSA-N
rxn:1:43683:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(CC#Cc3cc(Cl)ncc3Br)nn2)c1,DFTTUFKZNZQEOF-UHFFFAOYSA-N
rxn:1:59109:3022,Oc1ccc(Cl)nc1CCCCn1cc(Cc2cc(Br)ccc2Cl)nn1,QXVAHTJEKYZDLZ-UHFFFAOYSA-N
rxn:1:59109:3602,N#Cc1cc(I)cc(Cl)c1OCc1cn(CCCCc2nc(Cl)ccc2O)nn1,NCOBRLQBLJPDML-UHFFFAOYSA-N
rxn:1:51241:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(Cc3cccc(Cl)c3Cl)nn2)c1,ZTAKZOZHMBKHMS-UHFFFAOYSA-N
rxn:1:43022:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccc(CCl)cc3)nn2)c(I)c1,UOIDHQFNHHEJGJ-UHFFFAOYSA-N
rxn:2:101075:172994,O=c1nc(NC2CCCc3ccc(-c4cccc5[nH]ccc45)cc32)ccn1C1CC1,TYVOWESFZYZVGA-UHFFFAOYSA-N
rxn:2:125298:156397,COc1cc2c(c3ccccc13)CCCCC2Nc1cccn2c(C3CCC3)nnc12,XUZJFELAEYKIAH-UHFFFAOYSA-N
rxn:2:110360:167936,O=c1[nH][nH]c(=O)n1NC1CCc2cc(-c3ccc(OC4CC4)cc3)ccc2C1,AGDZXAXXLIQQAI-UHFFFAOYSA-N
rxn:2:86497:170904,CCn1nnnc1-c1cccnc1NC(C)c1cc2cccc3ccc4cccc1c4c32,OXMOILMDNTUTSX-UHFFFAOYSA-N
rxn:2:68063:170317,CCn1c(NC(C)c2cc(C)ccc2-c2c(C)cccc2OC)n[nH]c1=O,GBEUYNKJIPMUSO-UHFFFAOYSA-N
rxn:2:153842:113622,CCC1CC(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C(C)C1(C)C,VNSUTMDENCVGEV-UHFFFAOYSA-N
rxn:2:110360:171364,COc1ccccc1-c1ccc(C2CCC(Nn3c(=O)[nH][nH]c3=O)CC2)cc1,QPNDMOPDRAKFJT-UHFFFAOYSA-N
rxn:2:110360:172441,CCc1cccc(-c2ccc(C3CCC(Nn4c(=O)[nH][nH]c4=O)CC3)cc2)c1,DOOVOAZPCWOODT-UHFFFAOYSA-N
rxn:2:110360:172002,CCCc1ccc(-c2ccc3c(c2)CCC(Nn2c(=O)[nH][nH]c2=O)C3)cc1,XSIPMVQGUJGALD-UHFFFAOYSA-N
rxn:2:131134:167939,Cc1cc(C(C)Nc2ncnn3ncc(C)c23)ccc1-c1cccc2nonc12,YSMJIAJIRONCFW-UHFFFAOYSA-N
rxn:2:95534:170978,Cc1ccc(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C)CCC3)c2cn[nH]c12,LZERYRQCPOWUDL-UHFFFAOYSA-N
rxn:2:110360:170429,COc1cccc(C)c1-c1ccc(C2CCC(Nn3c(=O)[nH][nH]c3=O)CC2)cc1,APBOCNBGOZRSQL-UHFFFAOYSA-N
rxn:2:73954:95975,CCc1ccccc1C(Nc1nccn2c(CC3CC3)nnc12)C(C)C,GJOUHVHMTIMGKI-UHFFFAOYSA-N
rxn:2:108599:72000,CCC(CC)c1nnc2c(NC3CCCCc4cc(C)c(OC)cc43)nccn12,RWBDKEARLFBDAV-UHFFFAOYSA-N
rxn:2:110360:150992,CCOc1ncc(-c2ccc3c(c2)CCC(Nn2c(=O)[nH][nH]c2=O)C3)cc1C,IPLYJIDVGATCMS-UHFFFAOYSA-N
rxn:2:86497:173150,CCn1nnnc1-c1cccnc1NC(C)c1ccccc1-c1ccc2c3c([nH]c2c1)CCCC3,KIPYHDOVEFVESO-UHFFFAOYSA-N
rxn:2:104126:149417,CCn1c(C(C)C)ccc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)c1=O,QKGCQIPYKQGIMO-UHFFFAOYSA-N
rxn:2:135685:152449,CCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc3c(c2)ncn3C)ccn1,PWUASPODDMQELH-UHFFFAOYSA-N
rxn:2:121000:134163,Cc1c(C2CCCCCC2)n[nH]c1NC1CCCCC12CCCCC2,LVAUFFCKAOMSTO-UHFFFAOYSA-N
rxn:2:168257:156925,CCc1c(C2CC2)nn2c(NC3CCCc4ccc(-c5c[nH]c6cccnc56)cc43)ncnc12,STHJKMADJNNIJU-UHFFFAOYSA-N
rxn:2:139097:169205,CCCn1ccc(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)nc1=O,PKLKAGHSQTYKAE-UHFFFAOYSA-N
rxn:2:111229:149417,Cn1ncc2cc(-c3ccc4c(c3)C(Nc3[nH]nc5c3CCCC5(C)C)CCO4)ccc21,GMSDAIJMUZUOPB-UHFFFAOYSA-N
rxn:2:138879:171780,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2ccccc2N(C)C)c1,OTMYPMCHYUHUCZ-UHFFFAOYSA-N
rxn:2:73951:169665,COc1ccc2cc(-c3ccnc(C(C)Nc4cn[nH]c(=O)c4)c3)ccc2c1,CNLQGDSUKCXMPB-UHFFFAOYSA-N
rxn:2:91355:143269,CCCn1nnnc1-c1ccncc1NC(C)c1oc2ccc(C)cc2c1CC,GQUGTEVTEWOBSO-UHFFFAOYSA-N
rxn:2:147486:151801,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc2cc(-c3ccc4nccn4c3)ccc2o1,MDSRTVUOZIVSAH-UHFFFAOYSA-N
rxn:2:101075:171527,Cc1cc(-c2ccc3c(c2)C(Nc2ccn(C4CC4)c(=O)n2)CCC3)cc2[nH]cnc12,RYNLIJTVXDWZNB-UHFFFAOYSA-N
rxn:2:138879:164469,Cc1nc2c(NC(C)c3ccc(-c4ccc5cc[nH]c(=O)c5c4)c(C)c3)n[nH]c(=O)n2n1,MYPZFYYPFOYXMP-UHFFFAOYSA-N
rxn:2:110360:169160,Cc1ccc(-c2ccc(C3CCC(Nn4c(=O)[nH][nH]c4=O)CC3)cc2)cc1C,IVEAXTILPMDSHH-UHFFFAOYSA-N
rxn:2:134870:100649,CCc1c(C2CC3CCC2C3)n[nH]c1NC(c1cccc(C)c1)C(C)(C)CC,ZESXVBSLNSMQDN-UHFFFAOYSA-N
rxn:2:141847:172936,CC(C)(C)C(Nn1cnnn1)c1cccc(-c2cccc(OC3CC3)c2)c1,WIYOGCDQFLXPQM-UHFFFAOYSA-N
rxn:2:73951:173005,CCc1cc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)c(C3CC3)o2)ccc1OC,IVTKGTLBOMUSJP-UHFFFAOYSA-N
rxn:2:69594:170124,COc1ccc(-c2cc(C(C)Nc3ccc(C(C)C)n(C4CC4)c3=O)c(C(C)C)o2)cc1C,BGPODAVOIXMHIL-UHFFFAOYSA-N
rxn:2:140661:79782,CC1CCCC(Nc2nccn3c(CC4CCCC4)nnc23)c2ccccc21,OWTFVRHXVYWJRS-UHFFFAOYSA-N
rxn:2:98955:170621,CC1CCCc2c1n[nH]c2NC1CCCc2ccc3cc4ccccc4cc3c21,LALIUKFLIVGKND-UHFFFAOYSA-N
rxn:2:76605:124452,CCC(C)Cc1nnc2c(NC(c3ccc(C)cc3C)C(C)(C)CC)nccn12,LUUFEWUKLWJCHP-UHFFFAOYSA-N
rxn:2:74989:104784,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(OC(CC)CC)c1,JCPXACJPNZPSBI-UHFFFAOYSA-N
rxn:2:140661:110576,CCC(C)(C)C(Nc1nccn2c(CC3CCCC3)nnc12)c1ccccc1,OGFXTYCJXIPOPI-UHFFFAOYSA-N
rxn:1:62688:31370,CC(C)(O)CC(O)c1cn(-c2cc(I)cc(I)c2I)nn1,DILSTBDOURFRAU-UHFFFAOYSA-N
rxn:1:42087:2068,Cc1c(Cl)cccc1C#CCn1cc(C(=O)C2(N)CCCC2)nn1,GTIXQEDDZUPWGY-UHFFFAOYSA-N
rxn:1:61587:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(C(CBr)C3CCCC3)nn2)c1,OBYVXKOXUBLHFY-UHFFFAOYSA-N
rxn:1:62688:23724,CN(CCc1cn(-c2cc(I)cc(I)c2I)nn1)N=O,HEWPPBWJVQMMFV-UHFFFAOYSA-N
rxn:1:62688:28990,O=C1CCCN1Cc1cn(-c2cc(I)cc(I)c2I)nn1,NHTYXTUIVIMSEB-UHFFFAOYSA-N
rxn:1:48210:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cc(Cl)nc(Cl)c3)nn2)c(C)c1Br,IXYORMCCKLQCQJ-UHFFFAOYSA-N
rxn:1:53562:31623,OC1(c2cn(Cc3ccc(Br)cc3I)nn2)CC2CC2C1,JJQVUKFSIMUAJJ-UHFFFAOYSA-N
rxn:1:64950:17758,O=C1Nc2ccc(-c3cn(CC4CC(=O)N(c5cc(Cl)c(I)cn5)C4)nn3)cc2C1C1CCC1,CHGNGEJXCNXUBS-UHFFFAOYSA-N
rxn:1:51241:2058,NC1(c2cn(Cc3cccc(Cl)c3Cl)nn2)CCOC1,RPIRKUGXFQOZPT-UHFFFAOYSA-N
rxn:1:60111:3136,O=[N+]([O-])c1c[nH]nc1-c1cn(I)nn1,FKEVEQSBEABTGJ-UHFFFAOYSA-N
rxn:1:41994:16649,Cc1ccc(O)cc1-n1ncc(-c2cn(CC#Cc3ccc(O)nn3)nn2)c1CC(C)C,IEMBKMLFHLCDIQ-UHFFFAOYSA-N
rxn:1:45202:22481,CCN1C(=O)C(Cl)=C(n2cc(-c3cccc(Cn4ncc(C5CC5)c4I)c3)nn2)C1O,OSDXZXVNXVNURC-UHFFFAOYSA-N
rxn:1:49432:8789,BrCCc1cn(C2(CI)CCNC2)nn1,VWBCJQPSGWDZEK-UHFFFAOYSA-N
rxn:1:41994:16331,CC(C)Cc1c(-c2cn(CC#Cc3ccc(O)nn3)nn2)cnn1-c1ccc(I)cc1,WVODDDBZGYLOKM-UHFFFAOYSA-N
rxn:1:43741:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc21,SNAOQMWOONZTNR-UHFFFAOYSA-N
rxn:1:47942:17748,Cc1cc(C(=O)O)c(N)c(C(O)C(O)Cn2cc(-c3cc(I)c4c(c3)C3(CC3)C(=O)N4)nn2)c1,PFLAFBYHDBYRDR-UHFFFAOYSA-N
rxn:1:52703:39550,O=Cc1cc(Cl)cc(C2CC2CCn2cc(-c3cc(Br)co3)nn2)c1O,ALJSOTBUXAWRCW-UHFFFAOYSA-N
rxn:1:44000:23620,CC(CCI)c1cn(-c2ccc(C[C@H](N)C(=O)O)cc2I)nn1,PXPVGKMOEYYXQU-ACGXKRRESA-N
rxn:1:58260:17760,Nc1c(CCCn2cc(-c3cc(I)c4c(c3)C(C3CC3)C(=O)N4)nn2)cccc1C(=O)O,PVTDHQLJWVQXHW-UHFFFAOYSA-N
rxn:1:41521:2068,NC1(C(=O)c2cn(CC=Cc3ccccc3CBr)nn2)CCCC1,VUFLKAWZLRIZOM-UHFFFAOYSA-N
rxn:1:47492:1495,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cccc(Cl)c3Br)nn2)cc1Cl,HYGRPSRJSYRGKD-UHFFFAOYSA-N
rxn:1:41915:8693,C[Si](C)(CCCI)c1cn(CC#Cc2nc[nH]n2)nn1,JBSFUKJARDRQLM-UHFFFAOYSA-N
rxn:1:60111:5562,Brc1nc(Br)n(Cc2cn(I)nn2)n1,SHZSCRQGIWZGCK-UHFFFAOYSA-N
rxn:1:49433:7061,CN1CC(c2cn(C3(CI)CNC3)nn2)OC1=O,WHQOPQXAASRHNN-UHFFFAOYSA-N
rxn:1:41745:28582,FC(F)(F)c1ccccc1C1(c2cn(-c3ccc(Cl)c(Br)c3)nn2)CCC1,BUXQJXYLUDWLLC-UHFFFAOYSA-N
rxn:1:62688:18230,CCc1cnn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c1N,ZWTXAFJDKVKPOQ-UHFFFAOYSA-N
rxn:1:43658:24354,O=C1NCC2(c3cn(CC#Cc4cc(Br)ccc4Br)nn3)CCC12,BTEDBNXFZDUHNX-UHFFFAOYSA-N
rxn:1:62688:1826,CCc1cc(N)ncc1-c1cn(-c2cc(I)cc(I)c2I)nn1,GDWPTPZNBQZTKM-UHFFFAOYSA-N
rxn:1:41718:23749,BrCc1cn([C@H]2C[C@@H](c3cn(-c4cc(Br)ccc4I)nn3)C2)nn1,VLOHBDPMIMHGEX-WVSHTKLVSA-N
rxn:1:53562:3659,CC1(c2cn(Cc3ccc(Br)cc3I)nn2)CCNC1,FTIRMERITXCXFI-UHFFFAOYSA-N
rxn:1:61813:2788,Oc1c(Br)cc(Br)cc1-c1cn(-c2ncc(Br)cc2Cl)nn1,TTXDJVIWNHMXJK-UHFFFAOYSA-N
rxn:1:62688:23236,O=C(NO)OCc1cn(-c2cc(I)cc(I)c2I)nn1,IBBLDLWUGKBHGC-UHFFFAOYSA-N
rxn:1:62688:32492,Ic1cc(I)c(I)c(-n2cc(C3CNCCOC3)nn2)c1,XCPZSADCJHQXNL-UHFFFAOYSA-N
rxn:1:53562:2054,C[C@@]1(c2cn(Cc3ccc(Br)cc3I)nn2)CCCN1,VELJRAFZURBIJB-AWEZNQCLSA-N
rxn:1:52341:3089,Oc1c(F)cc(F)cc1C1CC1CCn1cc(-c2cc(Br)ccc2Br)nn1,QNECGFWBWKVHRR-UHFFFAOYSA-N
rxn:5:192168:228018:223456,CC(C)Oc1cc(-c2cc(F)cc(C3CC3)c2)cnc1-c1ccc(=O)[nH]n1,FJAVRYLWRGOSSC-UHFFFAOYSA-N
rxn:5:196081:228018:223456,CC(C)c1cc(-c2cc(F)cc(C3CC3)c2)cnc1-c1ccc(=O)[nH]n1,PMAFBHUORYSIMB-UHFFFAOYSA-N
rxn:5:182708:223248:227821,CCc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc2c1C(=O)OC2,XOEIJSMPFBMCJK-UHFFFAOYSA-N
rxn:5:195525:228483:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1ccc([N+](=O)[O-])cc1F,BZGCGMZQKQTXJJ-UHFFFAOYSA-N
rxn:5:182898:223456:226134,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)cc(C#N)cc1C1CC1,UIZFUHBIVSUMMY-UHFFFAOYSA-N
rxn:5:195525:227106:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C2CC2)c(C)cc1F,ZXPIFSPINNRHRR-UHFFFAOYSA-N
rxn:5:180881:223456:227035,C#Cc1c(-c2cc(C#N)cc(C3CC3)c2)cccc1-c1ccc(=O)[nH]n1,VMFZWERIXLCJQM-UHFFFAOYSA-N
rxn:5:197761:223456:227840,Cc1cccc(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)c1C1CC1,UWPKRVRRMITGNP-UHFFFAOYSA-N
rxn:5:198670:227933:223369,CCc1ccc(OC)cc1-c1cncc2c(-c3cc(F)c4cn[nH]c4c3)cccc12,DSXORUCYCGMQDD-UHFFFAOYSA-N
rxn:5:195924:223456:227812,CC(C)Cc1cccc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)c1,GNYBMFXSQRXWKS-UHFFFAOYSA-N
rxn:5:198919:223324:223456,Cc1cc(-c2cc3cc(-c4ccc(=O)[nH]n4)cc(C)c3[nH]2)cc2[nH]ncc12,KGOKWFSBHAIFSQ-UHFFFAOYSA-N
rxn:5:192084:223456:223319,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)cc2cn[nH]c12,XCSXUSBXXOTDRM-UHFFFAOYSA-N
rxn:5:198400:227034:223456,N#Cc1cccc(C2CC2)c1-c1ccc2oc(-c3ccc(=O)[nH]n3)nc2c1,DRWMXLAEPLMYNZ-UHFFFAOYSA-N
rxn:5:181428:223234:227115,COc1ccc(-c2ccc(-c3ncc[nH]3)cc2)c(C)c1-c1cc(C)c(C2CC2)cc1F,AMMDEMWJSGMWIS-UHFFFAOYSA-N
rxn:5:194934:226710:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1ccc(F)c([Si](C)(C)C)c1F,PCEVIWLWFRHCAN-UHFFFAOYSA-N
rxn:5:179396:223456:227319,CC(C)Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(=O)C2CC2)c(F)cn1,JAPXEOSRTFKFKS-UHFFFAOYSA-N
rxn:5:191684:226710:223456,CCOc1cc(-c2ccc(=O)[nH]n2)nc(-c2ccc(F)c([Si](C)(C)C)c2F)c1,JKLJZXCVIXGPOM-UHFFFAOYSA-N
rxn:5:182635:226326:223456,N#CC1(c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)c4occc34)c2F)CC1,FVTSTPOJEFXABL-UHFFFAOYSA-N
rxn:5:198527:227034:223456,N#Cc1cccc(C2CC2)c1-c1ccc2c(-c3ccc(=O)[nH]n3)c[nH]c2c1,VDDQHJYYZNTVRK-UHFFFAOYSA-N
rxn:5:195923:223456:228207,O=c1ccc(-c2cc(-c3cc(C4CC4)cnc3F)c(-c3ccco3)cn2)n[nH]1,GESFEDALNBDLQD-UHFFFAOYSA-N
rxn:5:180232:223456:223379,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc2[nH]c(=O)oc2c1,XLTSJNSMVKYLIE-UHFFFAOYSA-N
rxn:5:194936:223456:226912,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(CC(C)C)c1,YDGDWCLXOREZCZ-UHFFFAOYSA-N
rxn:5:192084:228683:225799,CCCc1ncc(-c2ccc(C3(C#N)CC3)c(-c3cncc(OC4CCOCC4)c3)c2)cn1,RGJIGDDTINDJOW-UHFFFAOYSA-N
rxn:5:192427:223233:228757,COc1cnc(C)cc1-c1ccc(Oc2cncc(-c3ccc(-c4ccn[nH]4)cc3)c2)cc1,SBRCLAWJJBNXAL-UHFFFAOYSA-N
rxn:5:197566:223456:227975,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc([Si](C)(C)C)c1,NBXJDGMBRYNBCS-UHFFFAOYSA-N
rxn:5:199272:223324:227329,COc1ccc(C(C)=O)cc1-c1cc(C)nc2c(-c3cc(C)c4cn[nH]c4c3)cc(C)cc12,FOQBWPCMMVIEEO-UHFFFAOYSA-N
rxn:5:195460:223456:226907,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cccc3c2CCC32CC2)c1C#N,OFLQDKZMUGVEIK-UHFFFAOYSA-N
rxn:5:198199:223233:228757,COc1cnc(C)cc1-c1ccc(-c2ccc(-c3ccn[nH]3)cc2)c[n+]1[O-],HGJCGCFPRUEPIO-UHFFFAOYSA-N
rxn:5:195924:223456:226693,O=c1ccc(-c2cc(-c3ccc(-c4ccoc4)nc3F)c(-c3ccoc3)cn2)n[nH]1,UKRDBZGKSKAQKP-UHFFFAOYSA-N
rxn:5:194934:227845:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2cnccc12,YGGXCLFDKHUVSB-UHFFFAOYSA-N
rxn:5:195608:223248:228587,Cc1cc(C#N)cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc(C)cc2[N+](=O)[O-])c1,FLGDJZCHQBYNMI-UHFFFAOYSA-N
rxn:5:180677:226183:223456,CCOc1ccc2cc(-c3cnccc3C3CCCCC3)ccc2c1-c1ccc(=O)[nH]n1,XTHMSGCKQPRHEV-UHFFFAOYSA-N
rxn:5:178712:223369:227831,C#CCc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1cc(C)c(CC)c(C)c1,LZZVJNFTQGVERM-UHFFFAOYSA-N
rxn:5:197169:225874:223456,N#CC1=Cc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(F)c(N4CCOCC4)c3)c2OC1,JVMLTYJDSDQTAB-UHFFFAOYSA-N
rxn:5:198749:223456:225615,O=c1ccc(-c2cnc3ccc(-c4ccc(Oc5ccncc5)cc4)cc3c2)n[nH]1,CGEHFDGCJGZPSP-UHFFFAOYSA-N
rxn:5:182636:223456:228514,O=c1ccc(-c2ccc(-c3cccc(C4CC4)c3)c3ccoc23)n[nH]1,HBHSRYBKIOGUGB-UHFFFAOYSA-N
rxn:5:197566:223456:227826,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C(C)(C)C)c1,HVZRJMDQDPUVRX-UHFFFAOYSA-N
rxn:5:195525:227818:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc(C(C)CC)c1,NTKKYZXIJYWNTO-UHFFFAOYSA-N
rxn:1:62688:27937,Ic1cc(I)c(I)c(-n2cc([C@@H]3CCCNC3)nn2)c1,IAULKZZNOFSXDU-MRVPVSSYSA-N
rxn:1:60332:32513,CCc1nc(-n2cc(Cn3c(Br)nc4c(Br)c(Br)c(Br)c(Br)c43)nn2)n[nH]1,CJVMMTCVEGJHDI-UHFFFAOYSA-N
rxn:1:41711:27366,O=C(O)c1cncc(N2CC(c3cn(-c4ccc(I)cc4Br)nn3)CC2=O)n1,VFHQMWDLJSWJCJ-UHFFFAOYSA-N
rxn:1:47167:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3ccc(Cl)nc3Cl)nn2)c(C)c1Br,GCTDVUNGPOEVJV-UHFFFAOYSA-N
rxn:1:57223:1598,Cc1ccc(CCCn2cc(C(C#N)O[Si](C)(C)C)nn2)cc1Cl,RHWFKJPQOGAXAB-UHFFFAOYSA-N
rxn:1:60111:38529,Cc1c(Br)cncc1-c1cn(I)nn1,GFRVOXCVAUVPMW-UHFFFAOYSA-N
rxn:1:62688:1292,Cc1ncc(C(=O)O)c(OCc2cn(-c3cc(I)cc(I)c3I)nn2)n1,MXEUDZVAWZTLKT-UHFFFAOYSA-N
rxn:1:43697:39023,N#CC1(Cc2cn(-c3cc(Cl)ccc3I)nn2)CCCCC1,WOTDQQBDYGDDJE-UHFFFAOYSA-N
rxn:1:42304:15524,CC(C)Cc1nn(Cc2cn(CC#Cc3c(Cl)cncc3Cl)nn2)cc1I,NNAWFGNOJRNVQW-UHFFFAOYSA-N
rxn:1:42029:3870,Cc1ccc(-n2cc(C3(C)CCCNC3)nn2)cc1I,WOZLMIABVCVYME-UHFFFAOYSA-N
rxn:1:61592:35963,Cc1cc(F)ccc1-c1ccc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)nc1,ZHQPEYJFCWUTGI-ZWKOTPCHSA-N
rxn:1:49432:3529,O=Cc1cc(I)cc(Cl)c1OCc1cn(C2(CI)CCNC2)nn1,YIBJDHGGENPZPY-UHFFFAOYSA-N
rxn:1:56099:17760,O=Cc1cc(Cl)cc(C2CC2Cn2cc(-c3cc(I)c4c(c3)C(C3CC3)C(=O)N4)nn2)c1O,WGOSPAVPSKVHKZ-UHFFFAOYSA-N
rxn:1:59974:8693,CN[C@@H](C)Cn1cc([Si](C)(C)CCCI)nn1,OPVOAKNQPFUYCO-JTQLQIEISA-N
rxn:1:45437:3028,COc1ccc(C2(c3cn(-c4cc5cc(Cl)c(O)c(Cl)c5oc4=O)nn3)CC2)cc1,IZSRLVAQZBSBKM-UHFFFAOYSA-N
rxn:1:53029:24238,Brc1ccc(I)c(-c2cn(C3CC4CCC(C3)N4)nn2)c1,XHZWNHPIRCXMLT-UHFFFAOYSA-N
rxn:1:42275:26750,Cc1ccnc(Cl)c1C#CCn1cc(C2CC(=O)N(c3ccc(I)nn3)C2)nn1,CJYYNSQNCBTICD-UHFFFAOYSA-N
rxn:1:52340:5997,Oc1c(F)cc(Cl)cc1C1CC1CCn1cc(Cn2ccc(I)n2)nn1,GTURJZRNNCZYHD-UHFFFAOYSA-N
rxn:1:57512:3595,CC(C)c1cc(I)cc(C#N)c1OCc1cn(CCCc2nc(Br)ccc2O)nn1,OIMFMTXRUHEENP-UHFFFAOYSA-N
rxn:1:57329:5190,CCCC(Cc1cn(CCCc2c(O)cccc2Br)nn1)c1cc(Cl)ccc1Cl,BKIWBRGAXPAJPB-UHFFFAOYSA-N
rxn:1:65438:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(Cc3ccc(I)c(Cl)c3)nn2)c1,AUMKYUVMSZOAGF-UHFFFAOYSA-N
rxn:1:62688:39367,CNC(C)c1cn(-c2cc(I)cc(I)c2I)nn1,YPSCUYREDVXMNH-UHFFFAOYSA-N
rxn:1:53562:10968,CCC(N)Cc1cn(Cc2ccc(Br)cc2I)nn1,ITQQCYUIFIKZJM-UHFFFAOYSA-N
rxn:1:42029:94,Cc1ccc(-n2cc(C3CCOC3C)nn2)cc1I,BJMQRELHTHOCLP-UHFFFAOYSA-N
rxn:1:62565:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccnc4[nH]cc(I)c34)nn2)c1,IMUGRORSAJGCBF-UHFFFAOYSA-N
rxn:1:46930:8693,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc([Si](C)(C)CCCI)nn1,PZMSCIIYWHRPKW-UHFFFAOYSA-N
rxn:1:59986:23841,O=C1NC(c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)C2CCC12,YFWPOYQZKMDNOT-UHFFFAOYSA-N
rxn:1:42796:15524,CC(C)Cc1nn(Cc2cn(CC#Cc3n[nH]c4ncnc(Cl)c34)nn2)cc1I,PFCRIDVBFLWCOS-UHFFFAOYSA-N
rxn:1:62688:3885,FC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCOC1,SOFXVVPJAURRNG-UHFFFAOYSA-N
rxn:1:51997:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cc(O)nnc4O)nn3)cc21,TZTZMONNVDRCEJ-UHFFFAOYSA-N
rxn:1:62688:5680,Ic1cc(I)c(I)c(-n2cc(C3(Oc4ccc5c(c4)OCO5)CCCC3)nn2)c1,DPLNVKMMJXIMSU-UHFFFAOYSA-N
rxn:1:57871:20555,Nc1cc(Cl)c(CCCn2cc(-c3cnc(Cl)c(I)c3N)nn2)c(Cl)c1,SHIOWHZYUGDILO-UHFFFAOYSA-N
rxn:4:205079:228402,COc1c(Cl)ccc(-c2ncc(OC(C)=O)cn2)c1F,MVVFZBSWGOFGQW-UHFFFAOYSA-N
rxn:4:221892:225893,COCCOc1c(Cl)ccc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c1F,MBBNQTZCHNJMKK-UHFFFAOYSA-N
rxn:4:217478:223870,CN(Cc1ccccc1)C(=O)c1ccc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)cc1,RHUUXQIZRGURGP-UHFFFAOYSA-N
rxn:4:217478:226348,CC(C)(C)Oc1ccc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)c(Cl)c1,TWLAHQHQIVHVIY-UHFFFAOYSA-N
rxn:4:191414:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2nccc(C(=O)C(F)(F)F)c2Cl)ccc1Cl,QOJDVPDXMZEFKH-UHFFFAOYSA-N
rxn:4:214547:227121,Cn1cnc([N+](=O)[O-])c1Oc1ccc(-c2ccc(C(C)(C)C)cc2Cl)cc1,JRBUROLSYKSCQQ-UHFFFAOYSA-N
rxn:4:202867:226336,CCOC(=O)c1cc(-c2cc(C#N)c(C3CC3)cc2Cl)[nH]n1,JOYDMBYLZYZGBG-UHFFFAOYSA-N
rxn:4:211530:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2ccc3cn[nH]c3c2Cl)c1Cl,VCAGDTGHKNZNDD-UHFFFAOYSA-N
rxn:4:197169:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)cc3c2OCC(C#N)=C3)c1[N+](=O)[O-],FNXDAFJXBFMPMM-UHFFFAOYSA-N
rxn:4:217475:224072,COCCCOc1ccc2cc(-c3c(C)cc([N+](=O)[O-])c4nonc34)ccc2c1,XADOKXVGNNSMGF-UHFFFAOYSA-N
rxn:4:210559:223922,CN(C(=O)c1cc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)ccc1Cl)C1CCCCC1,YFZRHJPZCZVVLU-UHFFFAOYSA-N
rxn:4:208998:228421,COc1cc(Cl)cc(-c2cc(C3CCC3)nc(Cl)n2)c1F,QYSVNQBQARAFRU-UHFFFAOYSA-N
rxn:4:183071:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(F)c3c(c2)C(=O)CCC3)c1F,LGSNKEIYNWPWJG-UHFFFAOYSA-N
rxn:4:178282:223302,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(C)ccc2[nH]ccc12,HSUXEOJNDALSDX-UHFFFAOYSA-N
rxn:4:205644:227026,N#Cc1ccc(-c2nccc(C3CCC3)c2C#N)cc1C1CC1,TWIQGQFVYLQJRW-UHFFFAOYSA-N
rxn:4:213484:228373,CCOC(=O)c1[nH]nc(-c2ccc(Cl)c(C#N)c2F)c1C#N,BGTQEYIOYUVBMR-UHFFFAOYSA-N
rxn:4:217622:226838,N#Cc1ncc(-c2cn(C3CC3)c3ncnc(Cl)c23)cc1C(F)(F)F,SOHNWCNVDWBVCL-UHFFFAOYSA-N
rxn:4:217478:226048,O=[N+]([O-])c1cnc2nc(-c3c(F)ccc(F)c3OC(F)(F)F)ccc2c1Cl,ZRNXMDPYBWSYBQ-UHFFFAOYSA-N
rxn:4:207260:226043,COC(=O)c1n[nH]c2cc(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])cc(F)c12,QMAYZWKLIUWWSO-UHFFFAOYSA-N
rxn:4:176765:226043,CCOCc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1Cl,HPJKAEDQKASUQQ-UHFFFAOYSA-N
rxn:4:191362:228168,CCOc1ccc(-c2cc(Cl)c(F)c(CC#N)c2)c(Cl)c1,QUMLZUMRWVSKLX-UHFFFAOYSA-N
rxn:4:218160:224493,CC(C)(C)[Si](C)(C)OCc1ccc(-c2c(F)ccc3[nH]nnc23)cc1,NNQSTAOOIXOGSN-UHFFFAOYSA-N
rxn:4:177256:227778,CCCOc1ccc(-c2cc(F)cc(F)c2[N+](=O)[O-])cc1C,ONKUIVMJDNAKRP-UHFFFAOYSA-N
rxn:4:198677:222770,O=C(NC1CCCC1)c1ccc(-c2cc3ccccc3c(Cl)n2)cc1Cl,RRXWIFNPQNIORV-UHFFFAOYSA-N
rxn:4:191797:228424,COc1cc(F)c(Cl)cc1-c1cc(F)cc(OC)c1[N+](=O)[O-],XBHBQIOSCKMHTQ-UHFFFAOYSA-N
rxn:4:221892:225816,[N-]=[N+]=Nc1nccc2c(-c3cc(C4CC4)ccc3C(F)(F)F)c[nH]c12,ASVDXWIXRQXSPY-UHFFFAOYSA-N
rxn:4:182410:222469,COc1ccc(CNC(=O)c2ccc(-c3ccc(C4CC(=O)c5c(C)cc6oc(=O)c(C)c(C)c6c5O4)cc3)cc2)cc1,BJVNPVWIYHXNMK-UHFFFAOYSA-N
rxn:4:209160:224309,Cc1nc(-c2ccc(-c3c(Cl)ccc(O[Si](C)(C)C(C)(C)C)c3F)c(Cl)c2)no1,PTPFTKNLKFWHJZ-UHFFFAOYSA-N
rxn:4:217296:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)c3c(C#N)n[nH]c3c2)c1[N+](=O)[O-],CBEDEABTEPAKDB-UHFFFAOYSA-N
rxn:4:191396:225842,Cc1ccn(-c2ccc(-c3cc(Cl)c(F)c(CC#N)c3F)c(Cl)c2)n1,XRUPCLZOUOCHPS-UHFFFAOYSA-N
rxn:4:217797:225562,CC(C)(C)OCc1cc(-c2cccc3c2nnn3C2CCCC2)ccc1F,SELUQGAOEOIBDQ-UHFFFAOYSA-N
rxn:4:203013:223919,CN(C(=O)c1ccc(-c2cc(C#N)n(CC3CC3)c2)cc1Cl)C1CCCCC1,MFRYAUNZPGKDLV-UHFFFAOYSA-N
rxn:4:201265:228959,COC(=O)c1cc(-c2c(F)ccc(F)c2Cl)cc(C#N)c1[N+](=O)[O-],OXBZXKDNNPSCAA-UHFFFAOYSA-N
rxn:4:208448:227762,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cccc(Cl)c1C(F)(F)F,ADLWLKOVCLDHKC-UHFFFAOYSA-N
rxn:4:220686:227036,N#Cc1ccc(C2CC2)cc1-c1ccc(-c2nn[nH]n2)cc1Cl,KYYJLHVSSZNPRB-UHFFFAOYSA-N
rxn:4:218439:226043,COc1c(F)cc(Cl)c(-c2c(C)[nH]c3c(Cl)ncnc23)c1[N+](=O)[O-],ASYZSIHVEIWJAC-UHFFFAOYSA-N
rxn:4:183061:228714,Cc1cc(C#N)ncc1-c1cc(Cl)cc2c1CC(C)C2=O,JTLPEYVMGGOFPQ-UHFFFAOYSA-N
rxn:4:191767:228337,CCOc1cc(F)c(-c2ccc(OC)c([N+](=O)[O-])c2Cl)cn1,PRIZQQYVVGCEPJ-UHFFFAOYSA-N
rxn:1:48859:1570,ON=Cc1cc(I)c(OCc2cn(CC3CCC3)nn2)c(I)c1,RDXJPTXJVJOVPH-UHFFFAOYSA-N
rxn:1:41718:23891,COC[C@H]1CNC[C@H]1c1cn(-c2cc(Br)ccc2I)nn1,AMSGLPYTOZUBQQ-MWLCHTKSSA-N
rxn:1:48207:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cc(F)ncc3Cl)nn2)c(C)c1Br,BGXUAQBDBXGONX-UHFFFAOYSA-N
rxn:1:42150:3402,Oc1c(F)cccc1C#CCn1cc(C2(O)CCC23CCCC3)nn1,MHKKSWGJZLVYRQ-UHFFFAOYSA-N
rxn:1:41727:7279,CC[C@H](N)c1cn(CC=Cc2c(Br)cccc2Br)nn1,FXSNRGMGXXQFCD-ZDUSSCGKSA-N
rxn:1:42667:37759,Nc1cc(Cl)c(C#CCn2cc(-c3cc(Cl)ncc3O)nn2)c(Cl)c1,YZZQHCQJTYNLGC-UHFFFAOYSA-N
rxn:1:42018:27105,Cc1ccc(I)cc1-n1cc(C2CC(=O)N(c3cc(Br)cnc3O)C2)nn1,JBTUGPPEWCTKEQ-UHFFFAOYSA-N
rxn:1:42376:7776,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3c[nH]c4c(Cl)cccc34)nn2)n1,QGLDUWGPPBGCCW-UHFFFAOYSA-N
rxn:1:59968:24238,O=C1OCC(n2cc(-c3cc(Br)ccc3I)nn2)=C1Br,RTHQKEYTKZXHJA-UHFFFAOYSA-N
rxn:1:43343:17760,Nc1nc(Cl)c(C#CCn2cc(-c3cc(I)c4c(c3)C(C3CC3)C(=O)N4)nn2)cc1[N+](=O)[O-],AUISCRRLXGAXFW-UHFFFAOYSA-N
rxn:1:62688:5208,CCC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1ccc(Cl)c(C)c1,BNYVZRPTHANZMY-UHFFFAOYSA-N
rxn:1:65438:707,CC(C)C(=O)c1cn(Cc2ccc(I)c(Cl)c2)nn1,SJSUQASMDALPNO-UHFFFAOYSA-N
rxn:1:47431:1674,Cc1c(N)ccc(C(O)C(O)Cn2cc(-c3ccc(I)o3)nn2)c1Cl,UNDRPOXBOOZFAN-UHFFFAOYSA-N
rxn:1:43287:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cc(F)cc(C(=O)O)c4N)nn3)cc21,LZNWOGKHYVEKBD-UHFFFAOYSA-N
rxn:1:62688:11978,COC(=O)C12CCC(c3cn(-c4cc(I)cc(I)c4I)nn3)(CC1)CC2,KPXUAGKCNQOCTG-UHFFFAOYSA-N
rxn:1:43696:31313,O=c1ccc(-c2cn(CC#Cc3c(Br)cc(F)cc3Br)nn2)n[nH]1,GDVFIIKYEDTRCN-UHFFFAOYSA-N
rxn:1:62688:39404,CN(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1cnc(C#N)cn1,QFXGTLGHMMHKKV-UHFFFAOYSA-N
rxn:1:62688:11847,O=C(O)c1cncnc1NCCc1cn(-c2cc(I)cc(I)c2I)nn1,HUCITPNAZOLSTR-UHFFFAOYSA-N
rxn:1:61836:2788,Oc1c(Br)cc(Br)cc1-c1cn(-c2nccnc2Cl)nn1,IFQQKSCTWBDASW-UHFFFAOYSA-N
rxn:1:57212:1598,Cc1cccc(CCCn2cc(C(C#N)O[Si](C)(C)C)nn2)c1Cl,UHXAPBDQUBNSKJ-UHFFFAOYSA-N
rxn:1:47025:38162,COc1c(Cl)cc(Cl)cc1-c1cn(CC(O)C(O)c2cccc(O)c2Cl)nn1,HDSVXQSNGITOKS-UHFFFAOYSA-N
rxn:1:52345:1670,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cc(Cl)cc(Cl)c3Cl)nn2)cc1Cl,MFBYBOQVYVSHPE-UHFFFAOYSA-N
rxn:1:62588:32146,IC1CCCC1n1cc(C[C@@H]2CCCNC2)nn1,LTROKHNPSMPJSB-PKSQDBQZSA-N
rxn:1:62688:32694,CC(C)(C)[Si](C)(C)OC1(Cc2cn(-c3cc(I)cc(I)c3I)nn2)CC1,YLQHGLVIEMREAM-UHFFFAOYSA-N
rxn:1:43697:27741,CC1(C)OB(c2cnc(-c3cn(-c4cc(Cl)ccc4I)nn3)nc2)OC1(C)C,OFHLHNYATIJQQE-UHFFFAOYSA-N
rxn:1:62688:12269,O=Cc1cncc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,CALIWHWRDIERRM-UHFFFAOYSA-N
rxn:1:49432:34166,Cc1cc(C)c(C(=O)NC(C)c2cn(C3(CI)CCNC3)nn2)cc1I,MVSAEIUKFVTEHM-UHFFFAOYSA-N
rxn:1:65123:6349,Cc1cc(-n2cc(C3(OC(=O)Cl)CCCC3)nn2)ccc1Br,YBWMHKGAOKUVED-UHFFFAOYSA-N
rxn:1:43637:2068,NC1(C(=O)c2cn(CC#Cc3ccccc3CCl)nn2)CCCC1,BQKSPLNENQUUHC-UHFFFAOYSA-N
rxn:1:50041:18240,Oc1ccc(Br)nc1C1C(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)C1(F)F,XIDIPFBZUROGPS-UHFFFAOYSA-N
rxn:1:59893:6345,Cc1cc(Cl)cc(Cl)c1-n1cc(C2(OC(=O)Cl)CCCC(C)(C)C2)nn1,UFTFANGFXJPGHQ-UHFFFAOYSA-N
rxn:1:58884:771,Clc1cccc(Cl)c1CCCCn1cc(CCC2(CCI)N=N2)nn1,AZUDFYFYXJMMAL-UHFFFAOYSA-N
rxn:2:160626:151506,O=c1[nH]c2cc(NC3CCCc4ccc(-c5[nH]nc6cccnc56)cc43)ccc2n1C1CC1,KTFNLVDSDAPAAM-UHFFFAOYSA-N
rxn:2:110360:173066,O=c1[nH][nH]c(=O)n1NC1CCC(c2ccc(-c3cccc4cn[nH]c34)cc2)CC1,MSOXIMSTMJZEAM-UHFFFAOYSA-N
rxn:2:110360:173009,O=c1[nH][nH]c(=O)n1NC1CCC(c2ccc(-c3coc4ccccc34)cc2)CC1,DXICEDPEQOLYBZ-UHFFFAOYSA-N
rxn:2:113501:162922,CCn1c(=O)[nH]c2cc(NC(C)c3cc(-c4ccc(OC)c(C)c4C)[nH]c3C)ccc21,LQJLTRCMYXZYJC-UHFFFAOYSA-N
rxn:2:145786:149951,CCOc1ccc(-c2cc(NC3CCc4ccc(-c5ccc(=O)[nH]n5)cc43)[nH]n2)c(C)c1C,GWFXOUYQBKMROE-UHFFFAOYSA-N
rxn:2:138879:171078,COc1c(-c2ccc(CC(C)C)cc2)cccc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,QVJGTKVHIRWQKB-UHFFFAOYSA-N
rxn:2:138562:164881,COc1ccc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)[nH]n3)nc2)c(OC)c1C,FYERXEWGGLJLPB-UHFFFAOYSA-N
rxn:2:147486:150714,COc1ccc(-c2cncc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c2)c(OC)c1OC,KAUAGCGFXXTXIF-UHFFFAOYSA-N
rxn:2:153842:114453,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2ccn3CC(C)(C)CN(C)C)cc1,WQNVARNQAARBQR-UHFFFAOYSA-N
rxn:2:110360:171550,O=c1[nH][nH]c(=O)n1NC1CCC(c2ccc(-c3cccc4c3OCO4)cc2)CC1,VEJIEXQVEFHNHR-UHFFFAOYSA-N
rxn:2:87249:147263,Cc1cc(C(C)Nc2nnc3ccc[nH]c2-3)ccc1-c1ccc2c(=O)[nH]ncc2c1,FNWCWNRORRNXMI-UHFFFAOYSA-N
rxn:2:127448:164535,Cc1c(NC2CCCc3ccc4ccccc4c32)n[nH]c1CC(C)C,VODJYUDFCJQEHJ-UHFFFAOYSA-N
rxn:2:133676:169152,COc1ccc(-c2ccc3c(c2)C(Nc2nnn(C4CC4)c2C)CCC3)c(C)c1OC,LPBKMCZXSADLHO-UHFFFAOYSA-N
rxn:2:110360:171570,O=c1[nH][nH]c(=O)n1NC1CCC(c2ccc(-c3ccc4c(c3)CCO4)cc2)CC1,PFUZNLWFJHJXDC-UHFFFAOYSA-N
rxn:2:89356:168936,CCc1cc(-c2cc(C(C)Nc3cccnc3-c3nnnn3CC(C)C)c(C)o2)ccc1OC,ZFJFAHRYXXUQBP-UHFFFAOYSA-N
rxn:2:79526:146644,CCc1nnc2c(NC3CCc4ccc(-c5ccc6c(c5)c(C)nn6C)cc43)nccn12,OPWMWXYHFSJEDN-UHFFFAOYSA-N
rxn:2:110360:171790,CCOc1ccc(-c2ccc(C3CCC(Nn4c(=O)[nH][nH]c4=O)CC3)cc2)cn1,KCCFUQAYQSOBRY-UHFFFAOYSA-N
rxn:2:127399:114701,COc1ccc(-c2ccco2)c(C(C)Nc2ccc(-c3nnnn3CC(C)C)nc2)c1,TVARWQMWQRYUKZ-UHFFFAOYSA-N
rxn:2:139906:171292,CCC(C)c1ccccc1-c1cc2c(cc1OC)C(NC1CCCCn3c1n[nH]c3=O)CC2,YWZGQWJJZIINMG-UHFFFAOYSA-N
rxn:2:163724:148984,COc1ccc(-c2nnnn2C2CC2)cc1NC(C)c1ccnc(-c2cc3c(OC)cccc3[nH]2)c1,NVNDKDSPTOROHQ-UHFFFAOYSA-N
rxn:2:74989:158932,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2ccc3c(cnn3C)c2C)cc1OC,MVMISOXEHRFVSS-UHFFFAOYSA-N
rxn:2:140661:88169,CC(C)C(Nc1nccn2c(CC3CCCC3)nnc12)c1ccc2c(c1)CCO2,ZODHPRCEYCWVOV-UHFFFAOYSA-N
rxn:2:88963:81380,Cc1ccc(NC(c2cn[nH]c2)C(C)(C)C)c2c1C(C)(C)CC2,VQFVZCVLHIAFDF-UHFFFAOYSA-N
rxn:2:138879:160362,CCc1cccc2c3c(n(C)c12)CCC3Nc1n[nH]c(=O)n2nc(C)nc12,HTNBTRRYJUCMJQ-UHFFFAOYSA-N
rxn:2:68063:102262,CCn1c(NC2CCN(c3ccccc3C(C)(C)C)CC2)n[nH]c1=O,QXLIGKHXLJZFNK-UHFFFAOYSA-N
rxn:2:147486:149887,COc1cncc(-c2ccc3oc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)cc3c2)c1,NHKPQEQLWLOZIZ-UHFFFAOYSA-N
rxn:2:110360:171579,O=c1[nH][nH]c(=O)n1NC1CCC(c2ccc(-c3ccccc3C3CC3)cc2)CC1,XJVBKFRWTZWRNI-UHFFFAOYSA-N
rxn:2:138879:145310,Cc1nc2c(NC(C)c3ccc(C)c(-c4ccc5ncnn5c4)c3)n[nH]c(=O)n2n1,NFDSADNOJAYILF-UHFFFAOYSA-N
rxn:2:125298:129001,Cc1cc(C)c2c(c1)C(Nc1cccn3c(C4CCC4)nnc13)CCCC2,AECOWBQNXXPFRS-UHFFFAOYSA-N
rxn:2:147486:142283,Cc1nc2ccc(-c3ccc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)nc3)nc2[nH]1,HHLHWPODGUARAR-UHFFFAOYSA-N
rxn:2:108599:85370,CCC(CC)c1nnc2c(NC(c3c(C)cc(OC)cc3OC)C(C)C)nccn12,QIOWEPZZDIRULY-UHFFFAOYSA-N
rxn:2:153842:154640,Cc1ccn2nc(C(Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(C)C)cc2c1,NQFOEBGRNXJHRW-UHFFFAOYSA-N
rxn:2:73951:171114,CCC(Nc1cn[nH]c(=O)c1)c1cccc(-c2ccc(-c3ccco3)cc2)c1,VMMVMHSDPKKPGM-UHFFFAOYSA-N
rxn:2:142362:111389,Cc1cc(NC(c2cnn[nH]2)C2CC2)ccc1N1CCCc2ccccc21,NFNGCVOATUDGKA-UHFFFAOYSA-N
rxn:2:110360:170010,COc1cc(C)cc(-c2ccc(C3CCC(Nn4c(=O)[nH][nH]c4=O)CC3)cc2)c1,XDSBUKMWXXFPOD-UHFFFAOYSA-N
rxn:2:110360:171344,CC(C)c1cccc(-c2ccc(C3CCC(Nn4c(=O)[nH][nH]c4=O)CC3)cc2)c1,KKXSFDSDXJZDFA-UHFFFAOYSA-N
rxn:2:110360:172621,Cc1cccc(-c2ccc(C3CCC(Nn4c(=O)[nH][nH]c4=O)CC3)cc2)c1,CEHASVVTNCPNCA-UHFFFAOYSA-N
rxn:2:99137:146644,CCn1nnnc1-c1ccnc(NC2CCc3ccc(-c4ccc5c(c4)c(C)nn5C)cc32)c1,PCTKTBOSNMYUFY-UHFFFAOYSA-N
rxn:2:92749:103466,Cc1ccc(C(Nc2nnn[nH]2)C2CC2)cc1C(C)(C)C,JTAQOKPTBNTYEG-UHFFFAOYSA-N
rxn:5:195923:223456:226917,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccco2)cc(C(C)(C)C)c1,ODGQMXKNYXYOIW-UHFFFAOYSA-N
rxn:5:196403:223456:228753,N#Cc1c(F)cccc1-c1ccc(-c2cncc(-c3ccc(=O)[nH]n3)c2)cc1,XFLGYYKEDXFGFB-UHFFFAOYSA-N
rxn:5:198543:223456:227547,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cc[nH]c23)ccc1OC(F)F,ZUOSQKKPYOZJPK-UHFFFAOYSA-N
rxn:5:198120:225851:223456,Cc1nccn1-c1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,APELTAGUFQTMOU-UHFFFAOYSA-N
rxn:5:182842:223456:226922,Cc1cc(C2CC2)cc(C)c1-c1cc2c(c(-c3ccc(=O)[nH]n3)c1)CCC2=O,ZMCFQLXPUATEGR-UHFFFAOYSA-N
rxn:5:180097:227113:223456,Cc1cc(F)c(C2CC2)cc1-c1cc(OC2CCCC2)cc(-c2ccc(=O)[nH]n2)c1,WRIBGJAJPDMLEW-UHFFFAOYSA-N
rxn:5:198913:226710:223456,Cc1cc2c(-c3ccc(F)c([Si](C)(C)C)c3F)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,PDKKHNUOILDDEU-UHFFFAOYSA-N
rxn:5:196765:227613:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cnn(C2CCOCC2)c1,AJZORBSVJMUWRJ-UHFFFAOYSA-N
rxn:5:195466:223456:227831,CCc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)c(C)cc2C#N)cc1C,DEFASDWKOYMHKD-UHFFFAOYSA-N
rxn:5:182898:223456:225656,CC1CCCCN1c1cncc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)c1,HZTYGSURNCLPEX-UHFFFAOYSA-N
rxn:5:195464:227831:223324,CCc1c(C)cc(-c2cc(C)cc(-c3cc(C)c4cn[nH]c4c3)c2C#N)cc1C,DHFBTOQPOYBVRN-UHFFFAOYSA-N
rxn:5:195526:226924:227779,CCc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)cc(C2CC2)c1C,FDKJICVJJJFUJL-UHFFFAOYSA-N
rxn:5:195466:227988:223459,Cc1cc(C#N)c(-c2[nH]ncc2C)cc1-c1cccc(C2CC2)c1F,GAXCDIFRSWKEMH-UHFFFAOYSA-N
rxn:5:198435:223397:223456,O=c1ccc(-c2cc(-c3ccc4c(c3)CCN4)c3cnoc3c2)n[nH]1,QZTSKPBTTYDHTF-UHFFFAOYSA-N
rxn:5:178711:223456:228130,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(CC#N)cc1F,GTXOUNYICYTUGE-UHFFFAOYSA-N
rxn:5:191336:223456:223336,N#CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc3[nH]ccc3c2F)c1,GZLGJOGHXWAFNB-UHFFFAOYSA-N
rxn:5:194934:227056:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1c(OC)cccc1C1CC1,CNMFOTMIQUTACZ-UHFFFAOYSA-N
rxn:5:194934:227828:227783,C#Cc1nc(-c2cc([N+](=O)[O-])c(F)cc2F)ccc1-c1cccc(C2CC2)c1C,NFDBDJRSXNWQJT-UHFFFAOYSA-N
rxn:5:182891:223456:225580,CCn1cc(-c2cccc(C3CCc4c(-c5ccc(=O)[nH]n5)cccc43)c2)cn1,GXDCQTNAVPQXGJ-UHFFFAOYSA-N
rxn:5:194934:226135:223365,C#Cc1nc(-c2cc3[nH]ncc3cc2F)ccc1-c1cc(C2CC2)c(C#N)cc1C,QMFIKOOZQIFSKG-UHFFFAOYSA-N
rxn:5:180232:223456:227307,Cc1ccc(-c2ccc(C(=O)c3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)c(OC(C)C)n1,FVOYSPZBJCIYDV-UHFFFAOYSA-N
rxn:5:196331:223456:229098,Cc1cc(F)ncc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)n2)cc1,SVNCVSQXMDKGMQ-UHFFFAOYSA-N
rxn:5:192336:223248:228204,Cc1cc(C#N)c(F)c(-c2cc(C(=O)N(C)C)ccc2-c2cnc3[nH]c(=O)ccc3c2)c1,ROEUUKPIVYPELI-UHFFFAOYSA-N
rxn:5:198672:223456:228374,Cc1cc([N+](=O)[O-])ccc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,NCVIEIRDOZGGHG-UHFFFAOYSA-N
rxn:5:178713:223400:223463,C#CCc1cc(-c2ccc[nH]2)ccc1-c1cccc(CNC)c1,SNTCSSTXXLDUPF-UHFFFAOYSA-N
rxn:5:193681:229346:228983,C#Cc1ccccc1-c1ccc(-c2cnon2)cc1OC1CCN(C)CC1,SUYOEQSYJIZALN-UHFFFAOYSA-N
rxn:5:195315:226349:223456,COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc(OC(C)(C)C)c1,RUINAUQWSSXXJC-UHFFFAOYSA-N
rxn:5:194934:226346:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc(OC(C)C)c1F,MSZOUTVNWQXKMO-UHFFFAOYSA-N
rxn:5:198400:227828:223456,Cc1c(-c2ccc3oc(-c4ccc(=O)[nH]n4)nc3c2)cccc1C1CC1,YEKPDZNDYADYEA-UHFFFAOYSA-N
rxn:5:196791:223233:227115,Cc1cc(-c2c(-c3ccc(-c4ccn[nH]4)cc3)cccc2N2CCOCC2=O)c(F)cc1C1CC1,UPXQSPOJPGDCGR-UHFFFAOYSA-N
rxn:5:177273:223456:223247,Cc1n[nH]c2cc(F)c(-c3cc(-c4ccc(=O)[nH]n4)ccc3OCC(C)C)cc12,NQSRDWYIWISBJI-UHFFFAOYSA-N
rxn:5:182891:223456:226976,O=c1ccc(-c2cccc3c2CCC3c2c(F)ccc3ccccc23)n[nH]1,LVWHLLQMBCJOID-UHFFFAOYSA-N
rxn:5:196337:223456:223406,O=c1ccc(-c2cc(-c3ccc(-c4cncc5cc[nH]c45)cc3)ccn2)n[nH]1,VYXOEELTQNOONZ-UHFFFAOYSA-N
rxn:5:199076:228545:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cccc(CC#N)c3)c2c1,RQTQZIWPRINZIG-UHFFFAOYSA-N
rxn:5:192965:226668:223456,Cc1cc(Oc2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cc(F)cc(-n2ccnc2)c1,CYQIUWWTVGAFFR-UHFFFAOYSA-N
rxn:5:191698:223456:226326,CCOc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2(C#N)CC2)c1F,IFAMQGDFHYOXIA-UHFFFAOYSA-N
rxn:5:183061:226181:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C3=CCCCC3)nc2)C1=O,UEKRDGHZPHCADZ-UHFFFAOYSA-N
rxn:5:195465:223456:225472,Cc1c(-c2ccc(=O)[nH]n2)ccc(C#N)c1-c1cccc(N2CCCCC2C)c1,SBNLNFDEBJJALP-UHFFFAOYSA-N
rxn:5:181497:223456:227034,N#Cc1cccc(C2CC2)c1-c1ccc(-c2ccc(-c3ccc(=O)[nH]n3)o2)cc1,UEVJCDSVIFFVBR-UHFFFAOYSA-N
rxn:5:198750:228531:223456,O=c1ccc(-c2cccc3cc(-c4cccc5c4CCO5)cnc23)n[nH]1,XSJMEMGLUBRASX-UHFFFAOYSA-N
rxn:5:198197:223456:227834,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)c[n+]([O-])c2)ccc1C1CC1,YFGNVGOJRXLFEM-UHFFFAOYSA-N
rxn:1:41994:531,Oc1ccc(C#CCn2cc(-c3cc(Cl)c(F)cc3Br)nn2)nn1,SIJOZCKRHAXQAE-UHFFFAOYSA-N
rxn:1:41711:5149,CCC(Cc1cn(-c2ccc(I)cc2Br)nn1)c1ccc(O)cc1C,MUOYJPWNZQQLLQ-UHFFFAOYSA-N
rxn:1:62688:7332,COc1cc(F)c(Br)cc1C(C)(O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,SQNLRHKOYDWGIP-UHFFFAOYSA-N
rxn:1:52218:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2CCCC=C2Br)nn1,FUQPFFBDLVGUGS-UHFFFAOYSA-N
rxn:1:60111:31420,Nc1ccc(-c2cn(I)nn2)cc1O,YBHZAHJOEWGTSD-UHFFFAOYSA-N
rxn:1:62688:5726,CC(C)CC(Oc1ccc(O)cc1)c1cn(-c2cc(I)cc(I)c2I)nn1,MOVVGMWOYHMSBE-UHFFFAOYSA-N
rxn:1:62688:5459,O=C1NC(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C(=O)O1,MYLOUHOHIYWSTI-UHFFFAOYSA-N
rxn:1:62863:5742,CCC(Oc1cccc(I)c1)c1cn(-c2nonc2NC(=O)CCl)nn1,SFYAAHASCRDYBR-UHFFFAOYSA-N
rxn:1:52130:1061,Cc1ccc(O)c(C2CC2CCn2cc(-c3ccc(Br)cc3Cl)nn2)n1,SYENIOCOHSGQJB-UHFFFAOYSA-N
rxn:1:59847:2068,NC1(C(=O)c2cn([C@@H]3CCCCC[C@H]3I)nn2)CCCC1,ZKXHEHXWISLYAQ-DGCLKSJQSA-N
rxn:1:62688:4892,N[C@@H](Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1nnc(-c2cc(Cl)cnc2O)o1,GFBCPNVUCJMFHS-LBPRGKRZSA-N
rxn:1:45437:39613,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(C2(c3cccc(Cl)c3)CCC2)nn1,YYVWOMYQLJVEOC-UHFFFAOYSA-N
rxn:1:41907:2055,CC(C)(C)[C@H](N)c1cn(-c2ccc(I)cc2Cl)nn1,PCGGJTBRIZJESN-GFCCVEGCSA-N
rxn:1:62688:25967,Cn1nnc(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)n1,LYKJZZWVXYXLTB-UHFFFAOYSA-N
rxn:1:62496:2763,C=CCNc1nc(C)nc(-n2cc(-c3cc(Cl)cc(Br)c3O)nn2)n1,IJWDXZGFSNAKQE-UHFFFAOYSA-N
rxn:1:59122:31489,Cc1cc(O)ncc1CCCCn1cc(-c2cc(Cl)ccc2I)nn1,VRHWRTRTQNPTIV-UHFFFAOYSA-N
rxn:1:49432:3131,Clc1ccc(Br)c(Cc2cn(C3(CI)CCNC3)nn2)c1,IBKUGKOALCDTJY-UHFFFAOYSA-N
rxn:1:62688:31004,CC(C)(CC#N)c1cn(-c2cc(I)cc(I)c2I)nn1,OGAKXDDJZWSCMU-UHFFFAOYSA-N
rxn:1:52345:32521,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cnc(F)c(Br)c3)nn2)cc1Cl,COYORWACCCJHIH-UHFFFAOYSA-N
rxn:1:62688:17770,CC1C(=O)Nc2c(-c3cn(-c4cc(I)cc(I)c4I)nn3)cc(O)cc21,UVDVKWAEHUIDOC-UHFFFAOYSA-N
rxn:1:64331:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ncc(Br)cc5C=O)C4)nn3)cc21,YQYIHDOMWYNYND-UHFFFAOYSA-N
rxn:1:55729:22261,Oc1c(Br)cc(C2CC2Cn2cc(-c3oncc3C3CC3)nn2)cc1Br,OCDMAUTWYTZAIR-UHFFFAOYSA-N
rxn:1:62688:1347,CNC1(C(=O)Cc2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,URDQOTQBONMGHW-UHFFFAOYSA-N
rxn:1:62688:11982,NC(CC1CCCO1)c1cn(-c2cc(I)cc(I)c2I)nn1,GOQZTEKZZRVKKZ-UHFFFAOYSA-N
rxn:1:45202:1031,CCN1C(=O)C(Cl)=C(n2cc(-c3ccc(Br)o3)nn2)C1O,GJRFPAOTWJYDDH-UHFFFAOYSA-N
rxn:1:47158:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4c(Cl)cncc4Cl)nn3)cc21,UUAFRZUTBJTVRD-UHFFFAOYSA-N
rxn:1:52345:3392,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cccc(F)c3Cl)nn2)cc1Cl,XHHNERCHCPBHOK-UHFFFAOYSA-N
rxn:1:62496:2788,C=CCNc1nc(C)nc(-n2cc(-c3cc(Br)cc(Br)c3O)nn2)n1,ASWRETNFWDXHBE-UHFFFAOYSA-N
rxn:1:60111:26345,N#Cc1cc(Br)cnc1N1CC(c2cn(I)nn2)CC1=O,YYAWSEFFNJCEEQ-UHFFFAOYSA-N
rxn:1:41732:23749,Fc1cccc(I)c1C=CCn1cc([C@H]2C[C@@H](n3cc(CBr)nn3)C2)nn1,BPGHMZXACDSIIH-XBXGTLAGSA-N
rxn:1:51009:16502,COc1cc(-c2cn(-c3nc[nH]n3)nn2)ccc1-n1ncc(I)c1C1CC1,RSQUGIFIVUBVHZ-UHFFFAOYSA-N
rxn:1:64975:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ncc(Br)c(Cl)c5Br)C4)nn3)cc21,NGQFSGBIGYSBSK-UHFFFAOYSA-N
rxn:1:56333:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cccc(C(=O)O)c4N)nn3)cc21,SGASHRKJTKUIRJ-UHFFFAOYSA-N
rxn:1:59109:17950,COc1cc(-c2cn(CCCCc3nc(Cl)ccc3O)nn2)ccc1-n1nc(C(F)F)cc1I,OOOFUIZUQRAVGE-UHFFFAOYSA-N
rxn:1:53562:9270,OC(Cc1cn(Cc2ccc(Br)cc2I)nn1)C1CC1,OCLCHUSGBXGBKG-UHFFFAOYSA-N
rxn:1:52104:270,Oc1ccc(Cl)nc1C1CC1CCn1cc(Cc2ccccc2I)nn1,VKZSFJVQMCBOIQ-UHFFFAOYSA-N
rxn:5:183064:226181:223456,O=C1CCCc2c1cc(-c1ccc(=O)[nH]n1)cc2-c1ccc(C2=CCCCC2)nc1,LZOKXSGWVUVLHH-UHFFFAOYSA-N
rxn:5:179756:222990:223456,O=c1ccc(-c2cccc(Oc3ccccc3-c3ccc(N4CCC(O)CC4)cc3)c2)n[nH]1,MXMQGXYGQHWWOJ-UHFFFAOYSA-N
rxn:5:196188:226134:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2=NOCC2)cc(C#N)cc1C1CC1,AQFKEPOXLSBJFA-UHFFFAOYSA-N
rxn:5:179189:223456:226919,CCC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C2CCCC2)c1,IVBWRZGIICLQOJ-UHFFFAOYSA-N
rxn:5:182891:223343:226921,Cc1cc(C)c(C2CCc3c(-c4ccc5c(c4)NC(=O)C5)cccc32)cc1C1CC1,AXTGRUAUQZLHKS-UHFFFAOYSA-N
rxn:5:176563:223456:225872,CCC(=O)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(N2CCCC2)c1,BMCATVRIUVKHPG-UHFFFAOYSA-N
rxn:5:196332:223456:223335,O=c1ccc(-c2ccc(-c3ccccc3-c3c(F)ccc4[nH]ccc34)cn2)n[nH]1,CVONWFFCXUZQOL-UHFFFAOYSA-N
rxn:5:194934:228480:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1cc(F)ccc1[N+](=O)[O-],KKRHLQWHBLQABC-UHFFFAOYSA-N
rxn:5:196788:223112:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1c(C(C)C)ccc2[nH]ncc12,UBIUNTTVHAPGCS-UHFFFAOYSA-N
rxn:5:198642:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccncc23)c1F,UNRUWLMGEQMNLZ-UHFFFAOYSA-N
rxn:5:182891:223343:227036,N#Cc1ccc(C2CC2)cc1C1CCc2c(-c3ccc4c(c3)NC(=O)C4)cccc21,SBHBHRNFEXQQFA-UHFFFAOYSA-N
rxn:5:199102:223456:225511,COc1cc(C)c2cc(-c3cc(-c4ccc(=O)[nH]n4)c4cccnc4c3C)ccc2n1,NCQMCMNROAJRQU-UHFFFAOYSA-N
rxn:5:182580:223459:227988,Cc1cn[nH]c1-c1ccc(C)c(-c2cccc(C3CC3)c2F)c1C,AGLUUWLSIDWBSO-UHFFFAOYSA-N
rxn:5:178712:223456:225463,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cncc(-c2ccccc2C)c1,MUTYJZWZGKBSHU-UHFFFAOYSA-N
rxn:5:198685:227383:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cccc(-n2ccnc2)c1,JMPAGLJAHMIOHB-UHFFFAOYSA-N
rxn:5:182891:223324:223329,Cc1ccc2cn[nH]c2c1C1CCc2c(-c3cc(C)c4cn[nH]c4c3)cccc21,DYZBYWOXHNJJPW-UHFFFAOYSA-N
rxn:5:194934:227074:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)cc(C)c1OCC,WSROXJFPGSHVHE-UHFFFAOYSA-N
rxn:5:182581:223459:227107,Cc1cc(-c2ccc(C)c(-c3[nH]ncc3C)c2C)c(F)c(C2CC2)c1,YUHGUGYMYVWAQI-UHFFFAOYSA-N
rxn:5:181957:228412:223456,COc1cc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c(F)cc1F,YSSHDTQXNLIAIH-UHFFFAOYSA-N
rxn:5:197413:226854:228535,COc1cc2c(-c3c(F)ccc(OC)c3[N+](=O)[O-])ccnc2cc1-c1coc2ccccc12,LTIWJIGRVWDABT-UHFFFAOYSA-N
rxn:5:199168:225816:223456,O=c1ccc(-c2ncc(-c3cc(C4CC4)ccc3C(F)(F)F)c3c2CCCC3)n[nH]1,UUUKFOKUFKWKOV-UHFFFAOYSA-N
rxn:5:198750:228330:223456,CCOc1cc(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)cnc1F,DIJIJCMQRRWHSX-UHFFFAOYSA-N
rxn:5:182843:226924:223456,Cc1cc(-c2cc3c(c(-c4ccc(=O)[nH]n4)c2)CCC3=O)c(C)c(C2CC2)c1,AWRYBNRIRUSSFS-UHFFFAOYSA-N
rxn:5:182432:228359:226838,N#Cc1ncc(-c2occc2-c2cnn(-c3ccco3)c2)cc1C(F)(F)F,KTRWYOBHDSFFTG-UHFFFAOYSA-N
rxn:5:199082:223456:223011,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc2[nH]ncc2cc1OC(C)C,MAUIBPAEHWWWIK-UHFFFAOYSA-N
rxn:5:192084:223456:227035,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)cc(C2CC2)c1,WHVXWLRXEZLDCC-UHFFFAOYSA-N
rxn:5:198912:223456:225468,Cc1cc2c(-c3ccc(-c4ccccc4C)nc3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,CMSXUCDVPGXRBK-UHFFFAOYSA-N
rxn:5:198636:223456:228529,O=c1ccc(-c2cccc3cc(-c4ccc5c(c4)CCO5)ncc23)n[nH]1,WEIRARZGRWQUPV-UHFFFAOYSA-N
rxn:5:182653:226206:223456,COc1cc2c(-c3coc4c(-c5ccc(=O)[nH]n5)cccc34)cccc2cn1,DAIYXMNQDCXXGV-UHFFFAOYSA-N
rxn:5:182891:223456:228606,CCc1ccc(F)c(C2CCc3c(-c4ccc(=O)[nH]n4)cccc32)c1,WHTPIBOBEPIUDQ-UHFFFAOYSA-N
rxn:5:182653:226766:223456,Cc1ccc(OC(F)(F)F)c(-c2coc3c(-c4ccc(=O)[nH]n4)cccc23)c1,INZLBQTZRDCAMT-UHFFFAOYSA-N
rxn:5:191915:223456:227020,CC(C#N)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cncc(C#CC2CC2)c1,GLJSRQZJXUWDMA-UHFFFAOYSA-N
rxn:5:197453:223456:229307,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cnoc1C,GHCYWRMMJUUPNU-UHFFFAOYSA-N
rxn:5:178711:223456:228983,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccccc1C#C,JSAGFQFTNRJCRB-UHFFFAOYSA-N
rxn:5:182638:226326:223456,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc4ccoc34)c2F)CC1,JPFFWPHTPCIDBS-UHFFFAOYSA-N
rxn:5:189502:223456:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc(-c2ccc(C(=O)ON)cc2)cc(-c2ccc(=O)[nH]n2)c1,DPEAZXHRJCAVLT-UHFFFAOYSA-N
rxn:1:62688:39834,NC(c1cccc(O)c1)c1cn(-c2cc(I)cc(I)c2I)nn1,RASULPHGCLBJPT-UHFFFAOYSA-N
rxn:1:58903:2158,NC1(CC(=O)c2cn(CCCCc3c(Cl)cccc3Br)nn2)CCC1,BRVNWOKSWIJFEG-UHFFFAOYSA-N
rxn:1:59847:12016,CCc1cc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)on1,OVZBXTANUSXSNE-DGCLKSJQSA-N
rxn:1:60258:8693,C[Si](C)(CCCI)c1cn(Cc2ccccc2B(O)O)nn1,BYBGVLICIFKCIS-UHFFFAOYSA-N
rxn:1:47166:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cc(Cl)cnc4Cl)nn3)cc21,TVYLZOFAVSIDOJ-UHFFFAOYSA-N
rxn:1:63465:22681,Cc1nn(-c2cncc(-c3cn([C@@H]4CCC[C@H]4O)nn3)c2)c(I)c1I,VVPPNBJALNSDQI-ZIAGYGMSSA-N
rxn:1:45437:5742,CCC(Oc1cccc(I)c1)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,IQIJPHRXVRLPSX-UHFFFAOYSA-N
rxn:1:48294:19831,Cc1cc(-c2cn(CC(O)C(O)c3cc(Br)cc(F)c3O)nn2)n(Cc2ccccc2I)n1,AUQDWQOCDZIBTQ-UHFFFAOYSA-N
rxn:1:47638:8693,C[Si](C)(CCCI)c1cn(-c2cn[nH]c(=O)c2Cl)nn1,HKZXAMDKEWHNMW-UHFFFAOYSA-N
rxn:1:65609:23839,Brc1cc(Br)c(-n2cc(C3NCC4CCC43)nn2)c(Br)c1,ACZLMGWNBIENTK-UHFFFAOYSA-N
rxn:1:41718:5153,CCC(Cc1cn(-c2cc(Br)ccc2I)nn1)c1ccccc1Cl,RZSWXCYWAYDMIQ-UHFFFAOYSA-N
rxn:1:41718:5191,CCC(Cc1cn(-c2cc(Br)ccc2I)nn1)c1cc(C)c(C)cc1Cl,DGRSCOKRXSZNOB-UHFFFAOYSA-N
rxn:1:45191:1138,O=C(CCCCl)c1cn(C2=C(Cl)C(=O)N(C3CC3)C2O)nn1,MBSDZTYCOMBWMV-UHFFFAOYSA-N
rxn:1:42018:23725,Cc1ccc(I)cc1-n1cc(C2CCN(N=O)C2)nn1,SVUAEHGGHXGBMU-UHFFFAOYSA-N
rxn:1:59931:12195,CO[C@@H]1CNC[C@H]1c1cn(-c2ccc(Br)c(Cl)c2Cl)nn1,CMZJHEIFBNULMB-WRWORJQWSA-N
rxn:1:41850:23749,BrCc1cn([C@H]2C[C@@H](c3cn(CC=Cc4c(Br)cncc4Br)nn3)C2)nn1,UNCGYDSHSUTJDW-BJHJDKERSA-N
rxn:1:46930:3022,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(Cc2cc(Br)ccc2Cl)nn1,WYDYLTCXFSVDIQ-UHFFFAOYSA-N
rxn:1:62688:31313,O=c1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)n[nH]1,DLGGJJQPZOPUCL-UHFFFAOYSA-N
rxn:1:61592:18262,CC(C)c1cn(-c2ccc(I)cc2)nc1-c1cn([C@@H](CCl)[C@H](O)CCl)nn1,DZWGITSCGSLCEE-DLBZAZTESA-N
rxn:1:65438:39408,NC(CO)Cc1cn(Cc2ccc(I)c(Cl)c2)nn1,HAFAGBDWOKHGEU-UHFFFAOYSA-N
rxn:1:57329:22761,Oc1cccc(Br)c1CCCn1cc(-c2cncc(-n3nc(C4CCC4)c(I)c3I)c2)nn1,GVTMBELKHZNKGR-UHFFFAOYSA-N
rxn:1:62688:31247,CC1(C)NC(c2cn(-c3cc(I)cc(I)c3I)nn2)CO1,HMAUPTCLZLONDX-UHFFFAOYSA-N
rxn:1:48199:14360,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(I)c(F)c3F)nn2)cc1Br,LMHNKHWAAYSXMU-UHFFFAOYSA-N
rxn:1:62688:28632,NC12CCC(c3cn(-c4cc(I)cc(I)c4I)nn3)(CC1)CC2,RORNTNQENGMWEQ-UHFFFAOYSA-N
rxn:1:63052:36322,CC[C@@H](c1ccccc1F)n1cc(-c2cccc(-c3c[nH]c(=O)cc3C)c2)nn1,VBFMBVGWXGQQLZ-QFIPXVFZSA-N
rxn:1:43575:23725,CC(c1ccccc1Br)n1cc(C2CCN(N=O)C2)nn1,RHTVLYPWSRUHRU-UHFFFAOYSA-N
rxn:1:43697:12247,OCC1(Cc2cn(-c3cc(Cl)ccc3I)nn2)CCOCC1,CIESPUUGURKELX-UHFFFAOYSA-N
rxn:1:62688:7831,CC1(c2cn(-c3cc(I)cc(I)c3I)nn2)COCCN1,KCFPSVQMGWJUHO-UHFFFAOYSA-N
rxn:1:47158:17760,O=C1Nc2c(I)cc(-c3cn(CC(O)C(O)c4c(Cl)cncc4Cl)nn3)cc2C1C1CC1,ZIVSGZHQEYMMHK-UHFFFAOYSA-N
rxn:1:43689:6547,CC(C)(CBr)Cc1cn(CC#Cc2nc(Br)ccc2O)nn1,KVHAZDOIQZCCHT-UHFFFAOYSA-N
rxn:1:62688:7764,Brc1ccc2c(c1)C(c1cn(-c3cc(I)cc(I)c3I)nn1)NCCO2,BGSBXOBZFBIUIT-UHFFFAOYSA-N
rxn:1:53562:1599,CCOC(C#N)c1cn(Cc2ccc(Br)cc2I)nn1,RGMOEACAUGJJKH-UHFFFAOYSA-N
rxn:1:59267:6363,N#Cc1cnc(-c2cn(CCCCc3c(Cl)cc(N)cc3Cl)nn2)c(Cl)c1,YCCQCWFFGCPARX-UHFFFAOYSA-N
rxn:1:60111:16502,COc1cc(-c2cn(I)nn2)ccc1-n1ncc(I)c1C1CC1,IFEDEHJHLIQURP-UHFFFAOYSA-N
rxn:1:59968:2500,O=C(Cl)OC1(c2cn(C3=C(Br)C(=O)OC3)nn2)CCCCC1,BEWWEHHDZSTJJB-UHFFFAOYSA-N
rxn:1:41718:23198,O=CCC(c1cn(-c2cc(Br)ccc2I)nn1)C1CC1,VTGQTRICUGOGHG-UHFFFAOYSA-N
rxn:1:41850:23748,BrCc1cn([C@H]2C[C@H](c3cn(CC=Cc4c(Br)cncc4Br)nn3)C2)nn1,UNCGYDSHSUTJDW-AULYBMBSSA-N
rxn:1:62588:2147,NC1(c2cn(C3CCCC3I)nn2)CCOCC1,GJJSAFIWVJERCW-UHFFFAOYSA-N
rxn:1:57559:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(C#N)nc4)nn3)cc21,HHCNAGLFPUFNDV-UHFFFAOYSA-N
rxn:1:41994:38814,Nc1c(Br)cncc1-c1cn(CC#Cc2ccc(O)nn2)nn1,QLIPNTPDYGCZGJ-UHFFFAOYSA-N
rxn:1:45314:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3C#CCCBr)nn2)c1,MFECDEFYQQQPFT-UHFFFAOYSA-N
rxn:1:62688:7753,O=C(CCc1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,FINLGBJWCCZPHM-UHFFFAOYSA-N
rxn:1:51009:20555,Nc1c(-c2cn(-c3nc[nH]n3)nn2)cnc(Cl)c1I,BLBHSRFMTPXHGD-UHFFFAOYSA-N
rxn:1:55280:12243,COc1cc(Cl)c(-c2cn(CC3CC3c3c(O)cccc3Cl)nn2)cc1Cl,VKGLUGLQBJPAJH-UHFFFAOYSA-N
rxn:1:45319:1570,O=c1oc2c(Br)cccc2cc1-n1cc(COc2c(I)cc(C=NO)cc2I)nn1,BKMFZIHRHCUSPJ-UHFFFAOYSA-N
rxn:1:62688:6176,Cc1ccccc1-n1ccn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c(=O)c1=O,UMWHKZMFNBDCSA-UHFFFAOYSA-N
rxn:1:61814:1570,ON=Cc1cc(I)c(OCc2cn(-c3ccc(C(F)(F)F)cc3I)nn2)c(I)c1,BTPMOJMZJHFWQI-UHFFFAOYSA-N
rxn:1:62688:7293,O=C(O)c1cc(Br)c(Br)n1Cc1cn(-c2cc(I)cc(I)c2I)nn1,ZBTWNFKWUMPDFD-UHFFFAOYSA-N
rxn:1:45213:39608,CCCN1C(=O)C(Cl)=C(n2cc(C3(c4ccc(Br)cc4)CC3)nn2)C1O,PPWPWZYNCKKAMA-UHFFFAOYSA-N
rxn:1:49433:5290,CCCc1nnnn1Cc1cn(C2(CI)CNC2)nn1,HXLZESZJODDJMU-UHFFFAOYSA-N
rxn:1:56968:31526,CNCC1CC1c1ccccc1-n1cc(-c2cc(I)cc(I)c2)nn1,BAYZFFPKOSFXGY-UHFFFAOYSA-N
rxn:1:60677:32211,CCc1n[nH]cc1Cn1cc(C(C)(C)OCCCI)nn1,CRRCGKPJFNMZEY-UHFFFAOYSA-N
rxn:1:62327:2788,CC(CBr)Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,FVLHEIBFZDQNSA-UHFFFAOYSA-N
rxn:1:48199:7849,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(F)c3Cl)nn2)cc1Br,ODROIQIQFQFEPZ-UHFFFAOYSA-N
rxn:1:53562:32362,NC1(c2cn(Cc3ccc(Br)cc3I)nn2)CC(F)C1,AHWREUZLKRUMNI-UHFFFAOYSA-N
rxn:1:45191:2758,O=C1C(Cl)=C(n2cc(CC(F)F)nn2)C(O)N1C1CC1,JKQWVGAJXLJYSW-UHFFFAOYSA-N
rxn:1:62688:23152,CC(C)N1CC(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C1,VYHOZGGPQIZBRL-UHFFFAOYSA-N
rxn:1:59267:27889,Nc1cc(Cl)c(CCCCn2cc(-c3cc(O)c(Cl)cn3)nn2)c(Cl)c1,LWTQQYKQPYQTIG-UHFFFAOYSA-N
rxn:1:55474:23620,CC(CCI)c1cn(CC2CC2c2nc(Br)ccc2O)nn1,RKJLYQIVZYVGKQ-UHFFFAOYSA-N
rxn:1:62688:4420,N#Cc1ncn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)n1,IKGCEEOAUWNMFK-UHFFFAOYSA-N
rxn:1:58413:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(O)c(C(F)(F)F)c4)nn3)cc21,ZIICASSROQZMPA-UHFFFAOYSA-N
rxn:1:42376:531,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3cc(Cl)c(F)cc3Br)nn2)n1,LVYKSTVGBLVTQE-UHFFFAOYSA-N
rxn:1:41718:11736,NCC1(Cc2cn(-c3cc(Br)ccc3I)nn2)CCC1,MCXPYWNJMMFHMW-UHFFFAOYSA-N
rxn:1:62688:23234,Cn1nc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c2c(N)ncnc21,FIZSSNOTUIBCMR-UHFFFAOYSA-N
rxn:1:60111:32499,Clc1c(Br)ccnc1-c1cn(I)nn1,NSUUWHHURXNLAN-UHFFFAOYSA-N
rxn:1:42187:23115,Cc1nc(Cl)ncc1C#CCn1cc(C2(c3c[nH]c4ccc(Br)cc34)CC2)nn1,RPDUHKYTWBISAN-UHFFFAOYSA-N
rxn:1:45437:2670,CC(c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1)C1CCOCC1,DUQSWDNAXBAQAW-UHFFFAOYSA-N
rxn:1:52538:2788,Nc1nc(Cl)c(C2CC2CCn2cc(-c3cc(Br)cc(Br)c3O)nn2)c(Cl)n1,BEDVQCUGKQGORQ-UHFFFAOYSA-N
rxn:1:64976:17760,O=C1Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ncc(Br)nc5Cl)C4)nn3)cc2C1C1CC1,YISSTMLGFSFSGZ-UHFFFAOYSA-N
rxn:1:62472:8693,C[Si](C)(CCCI)c1cn(CC2NCC3CCC32)nn1,PNSGMVFHCHAXLY-UHFFFAOYSA-N
rxn:1:47206:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cnc(O)cc4C)nn3)cc21,ZIKGUIWOMUNLAL-UHFFFAOYSA-N
rxn:3:60338:709:90584,CC=Cc1cn(-c2cc(C(=O)NCC3(c4ccccc4)CC3(C)C)ccc2C(F)(F)F)nn1,DMVJJSOYTRRBPC-UHFFFAOYSA-N
rxn:3:60580:38333:107815,C=CC[C@@H](C(=O)NC(COC)C1(C)CC1)n1cc(-c2cccc(F)c2)nn1,GBMGKXGPEUCOHU-ZENAZSQFSA-N
rxn:3:60338:11968:126903,Cc1cc(C2CC2)ccc1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,ANMAHUDKFYCJQM-UHFFFAOYSA-N
rxn:3:50803:12191:117121,CC(C)(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)CC1CCOCC1,OUSKNRMBUYVIBN-LEWJYISDSA-N
rxn:3:41420:18810:142033,CONC(=O)c1ccc(C=CCn2cc(-c3ccnn3C(C)C(C)C)nn2)c(C(F)(F)F)c1,JHPVTADSKRHWSW-UHFFFAOYSA-N
rxn:3:41420:5161:142033,CONC(=O)c1ccc(C=CCn2cc(CC(C)c3ccc(C)cc3F)nn2)c(C(F)(F)F)c1,QNEJPXZPVWDTLT-UHFFFAOYSA-N
rxn:3:50803:39714:106973,CC1(CNC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)c2ccccc2-c2ccccc21,VYHAHSIVTNHAMX-UHFFFAOYSA-N
rxn:3:60638:32416:88725,CCc1ccc(CC(NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2C)C(C)C)cc1,OAWVSSMVAHFEPW-UHFFFAOYSA-N
rxn:3:59820:32167:109663,Cc1cccc(C2(CNC(=O)c3cc(-n4cc(-c5cnnn5C(F)F)nn4)cc(C(F)(F)F)c3)CC2)c1,NFKKLDQRUZWQEV-UHFFFAOYSA-N
rxn:3:60338:6155:117168,Cc1ccc(CC2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc(-c5nnn(C)n5)nn4)c3)CC2)cc1,LKZXWHMBKMUZIE-UHFFFAOYSA-N
rxn:3:60582:9305:119381,C=CC[C@H](C(=O)N[C@H](C)[C@@H](C)CC)n1cc(-c2cc(F)ccc2F)nn1,SVNNWBGCLDGZAO-VEVIJQCQSA-N
rxn:3:50803:8716:66111,CC(CCc1ccco1)CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,ZOLPBEFCGMXKQK-UHFFFAOYSA-N
rxn:3:50803:808:91016,CC1(CNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)Cc2ccccc21,SMCVWXXRBPDINK-UHFFFAOYSA-N
rxn:3:60582:27842:100584,C=CC[C@H](C(=O)N[C@@H](C)C1CC1)n1cc(-c2ccc3c(C)cccc3n2)nn1,DJILXIJBKISAHV-YCRPNKLZSA-N
rxn:3:50803:6373:131980,Cc1cc(-c2cn(-c3ccc(C(=O)NCC4(c5ccccc5C)CC4)cc3)nn2)n2ncnc2n1,JKWQMAFMHLTDOI-UHFFFAOYSA-N
rxn:3:60338:32416:103005,CC(CC(C)(C)Oc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,KNOCUCAPGMFQEP-UHFFFAOYSA-N
rxn:3:60582:9305:99210,C=CC[C@H](C(=O)NCC1CC2CC1C1CC21)n1cc(-c2cc(F)ccc2F)nn1,IBAWUCYMIMVPKY-PRFZIPDLSA-N
rxn:3:60338:32416:106560,Cc1ccccc1C(C)C(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,QKOWDELVNROEIU-UHFFFAOYSA-N
rxn:3:60338:2092:102852,Cc1cccc2c1[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc(C(C)C4CC4)nn3)c1)CC2,DPSUWSGWXOSZKO-YQYDADCPSA-N
rxn:3:50803:1728:129710,COc1cccc(C2(CNC(=O)c3ccc(-n4cc(C5CC(F)(F)C5)nn4)cc3)CC2)c1,OMPSYSYZCIYDSU-UHFFFAOYSA-N
rxn:3:60338:808:106188,O=C(NCC1(C2CCC2)CC1)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1,GDXRDDWXRIZGLY-UHFFFAOYSA-N
rxn:3:56855:16860:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3cnn(CCF)c3C3CCC3)nn2)c(C(F)(F)F)c1,GXLKPKZCTGUNDW-UHFFFAOYSA-N
rxn:3:60338:32416:126578,C[C@@H]1C[C@]1(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,YCBCOIMTLHKUGY-HYESAUFMSA-N
rxn:3:60338:6155:87746,COc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)C(C)C)cc1C(C)C,RARDOBXJPLRFHE-UHFFFAOYSA-N
rxn:3:50803:23188:103173,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4(C5CC5)CCC4)cc3)nn2)CC(F)(F)C1,CTJGRHZKDKHWEN-UHFFFAOYSA-N
rxn:3:50803:6287:91016,CC1(CNC(=O)c2ccc(-n3cc(Cn4nncc4C4CC4)nn3)cc2)Cc2ccccc21,AHMJLBQHRHKVAI-UHFFFAOYSA-N
rxn:3:50803:39714:115210,CC1(c2ccccc2)CCC1NC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1,NBUAPASFBZAHRH-UHFFFAOYSA-N
rxn:3:50803:23186:75821,Cc1cccc(C)c1C1CC1CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,KTHAJQXNSXPHRN-UMDHHFKGSA-N
rxn:3:60638:11968:131980,Cc1cc(-n2cc(CC3CC3)nn2)ccc1C(=O)NCC1(c2ccccc2C)CC1,HPGMDARTFGSRND-UHFFFAOYSA-N
rxn:3:60338:32083:105414,C=C1CC(c2cn(-c3cc(C(=O)NC(CC4CCCC4)c4ccc5c(c4)CCO5)ccc3C(F)(F)F)nn2)C1,VRTPODDISYPISF-UHFFFAOYSA-N
rxn:3:50803:2758:88565,CC(C)C(CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)Cc1ccccc1,ZYRCEAMSPDBIOO-UHFFFAOYSA-N
rxn:3:50803:39714:152824,Cc1c(C2(CNC(=O)c3ccc(-n4cc(CCCC#N)nn4)cc3)CC2)oc2ccccc12,NVIWKKSBAQXYAB-UHFFFAOYSA-N
rxn:3:59820:6155:76478,Cc1ccccc1C(C)(C)CNC(=O)c1cc(-n2cc(-c3nnn(C)n3)nn2)cc(C(F)(F)F)c1,WTIUSTSBACBWRQ-UHFFFAOYSA-N
rxn:3:59820:2184:130107,CC(c1cn(-c2cc(C(=O)NCC3CC3F)cc(C(F)(F)F)c2)nn1)n1cccn1,KDDZMBIOGIVSKR-UHFFFAOYSA-N
rxn:3:59820:12104:117015,CCc1cn(-c2cc(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C3CCC3)cc(C(F)(F)F)c2)nn1,IUNWUSOALPLNDJ-QHCPKHFHSA-N
rxn:3:50803:2758:123290,CC1(C)C2CCC(C2)C1CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,DHQILVBPGQGZFV-UHFFFAOYSA-N
rxn:3:50803:808:104269,Cc1cc(C)c(C2(CC(C)NC(=O)c3ccc(-n4cc(CCCF)nn4)cc3)COC2)cc1C,GTONSSZDWGWOGF-UHFFFAOYSA-N
rxn:3:59820:39087:92992,CC(C)C1(CNC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)CC1,UHWVEMXICAGDHA-UHFFFAOYSA-N
rxn:3:60338:6155:101572,CCc1ccc(C)c(CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,WWDBYCSDVVIILV-UHFFFAOYSA-N
rxn:3:59820:39529:88237,CC1(C)CCCC(C)(C)N1Cc1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,GVEFHVWGQXJVSN-UHFFFAOYSA-N
rxn:3:50803:32416:90462,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCCc4ccc5c(c4)COC5)cc3)nn2)C1,RUUFHKHRYLWGBC-UHFFFAOYSA-N
rxn:5:197566:223456:223392,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2[nH]ccc2c1,WSODOYYBCATFBS-UHFFFAOYSA-N
rxn:5:182442:228018:223456,O=c1ccc(-c2ccc(-c3cc(F)cc(C4CC4)c3)cc2)n[nH]1,FRJQSKPKBWFLCS-UHFFFAOYSA-N
rxn:5:197453:223456:223235,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc(-c2cn[nH]c2)cc1,LITMDFVSHNQYEN-UHFFFAOYSA-N
rxn:5:179175:223456:227107,CO/C=C/c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(C2CC2)c1F,OSDWOEVBIPDTRR-MDZDMXLPSA-N
rxn:5:181957:223316:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3[nH]nc(C)c3c2)cc1,TXSIESJCVVVSDW-UHFFFAOYSA-N
rxn:5:181957:228073:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(F)ccc3ccoc23)cc1,YDAGKVNFJZMZSK-UHFFFAOYSA-N
rxn:5:198685:223407:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cnc2cc[nH]c2c1,AWFFXHCFONHHBT-UHFFFAOYSA-N
rxn:5:182642:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2ccc3occ(-c4ccc(=O)[nH]n4)c3c2)c1F,OUHNGMFYOHPGCZ-UHFFFAOYSA-N
rxn:5:182898:223456:229307,Cc1oncc1-c1cc(-c2ccc(=O)[nH]n2)cc2c1CCC2,VHEKOBYEWFACHQ-UHFFFAOYSA-N
rxn:5:198685:225642:223456,Cc1cc(-c2cnccn2)cc(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c1,CRCOIVRFNHSBJM-UHFFFAOYSA-N
rxn:5:182817:223456:227869,CC1Cc2cc(-c3ccc4c(-c5ccc(=O)[nH]n5)cccc4c3)ccc2O1,DRJQOILVOZQLEU-UHFFFAOYSA-N
rxn:5:194936:223456:225933,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CC2)nc(C(F)(F)F)c1,RKYQULVWSSDXBI-UHFFFAOYSA-N
rxn:5:182641:223456:226923,Cc1cc(C2CC2)c(C)cc1-c1ccc2c(-c3ccc(=O)[nH]n3)coc2c1,IXSIFPWXBVWZRW-UHFFFAOYSA-N
rxn:5:183190:223207:223456,CCc1n[nH]c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CC(C)(C)C4=O)cc12,XUZVXGNZQIDQBW-UHFFFAOYSA-N
rxn:5:179975:223456:227117,Cc1cc(C2CC2)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2O[Si](C)(C)C)c1F,AODPMAKWBBCDAF-UHFFFAOYSA-N
rxn:5:195796:223248:227107,COc1ncc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C3CC3)c2F)c1C,GGAVSAUARRMUID-UHFFFAOYSA-N
rxn:5:180880:223456:227117,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3CC3)cc(C)c2F)c1,WKVQIKHUXTWXOK-UHFFFAOYSA-N
rxn:5:195524:225821:223456,CCc1cc(-c2ccc(C3CC3)c(C(F)(F)F)c2)cnc1-c1ccc(=O)[nH]n1,BGXYUBCDTDXKIQ-UHFFFAOYSA-N
rxn:5:181429:223456:227053,CC(C)(C)Oc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc(C3CC3)c2)c1,GTYQJSDPYMBBFO-UHFFFAOYSA-N
rxn:5:179197:223456:223369,O=c1ccc(-c2ccc(OC3CC3)c(-c3cc(F)c4cn[nH]c4c3)c2)n[nH]1,JDIMALDRXQTQCZ-UHFFFAOYSA-N
rxn:5:181957:228416:223456,COc1cc(F)cc(F)c1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1,IALRKOHFJSAHLO-UHFFFAOYSA-N
rxn:5:199082:223456:228606,CCc1ccc(F)c(-c2nc3cc(-c4ccc(=O)[nH]n4)ccc3cc2C)c1,FLCYVOHALXXHQX-UHFFFAOYSA-N
rxn:5:196340:228127:223456,COc1cccc(C#N)c1-c1c(-c2ccc(-c3ccc(=O)[nH]n3)cc2)noc1C,PZRSBEORPHKFKT-UHFFFAOYSA-N
rxn:5:198670:226941:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3cccc4cnc(C)cc34)cncc12,RVRHWSWCMJHAHU-UHFFFAOYSA-N
rxn:5:180880:223456:227669,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C)c(F)c(OC)c2F)c1,HJKSCSAQBCNPEO-UHFFFAOYSA-N
rxn:5:198746:227035:223456,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cccnc23)cc(C2CC2)c1,OTZBDJDGYFRYKS-UHFFFAOYSA-N
rxn:5:178616:226676:223375,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2cc(F)cc3[nH]ncc23)o1,UCPULNRZAYJGLC-UHFFFAOYSA-N
rxn:5:199055:228275:223456,COc1c(F)cc(C)cc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,ZHHZCVIZNZZABN-UHFFFAOYSA-N
rxn:5:179536:223456:227779,CC(C)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc([N+](=O)[O-])cc(F)c1F,CDYVBMUSEXVVOX-UHFFFAOYSA-N
rxn:5:199076:225851:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cc(F)cc(-n4ccnc4C)c3)c2c1,NBILOIIPUNHLJI-UHFFFAOYSA-N
rxn:5:196765:227362:223456,CCOc1cc(C)cc(F)c1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)cc1C,FDWDKCZEEVYDQN-UHFFFAOYSA-N
rxn:5:176993:228832:223248,CCCC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(F)c2F)c1,MYXFEJWYGODWCJ-UHFFFAOYSA-N
rxn:5:181957:227172:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(F)c3cnccc23)cc1,ATSHWTDFYUMTHU-UHFFFAOYSA-N
rxn:5:195923:223456:228013,O=c1ccc(-c2cc(-c3ccc(F)c(C4CC4)c3)c(-c3ccco3)cn2)n[nH]1,SPLGGGZCJAMAFV-UHFFFAOYSA-N
rxn:5:199076:226134:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C#N)cc(C4CC4)c3C)c2c1,ZFSSMCFQOGWSNY-UHFFFAOYSA-N
rxn:5:195923:223456:229057,O=c1ccc(-c2cc(-c3cnn(C4CC4)c3)c(-c3ccco3)cn2)n[nH]1,CCNJICCWLRPBFT-UHFFFAOYSA-N
rxn:4:217622:228716,Cc1cc(-c2cn(C3CC3)c3ncnc(Cl)c23)cnc1C#N,OCXVPDGBSMMRDT-UHFFFAOYSA-N
rxn:4:176563:223149,CCOc1cc2cn[nH]c2cc1-c1ccc(OC(=O)CC)c(Cl)c1,FDKMZEAVMOXQAJ-UHFFFAOYSA-N
rxn:4:178282:228436,COc1ccc(F)c(Cl)c1-c1c(C)cc(OCC2(C)COC2)cc1C,RFAQYYSSEFDADX-UHFFFAOYSA-N
rxn:4:209160:226710,Cc1nc(-c2ccc(-c3ccc(F)c([Si](C)(C)C)c3F)c(Cl)c2)no1,DQWWHNPLTXYVKZ-UHFFFAOYSA-N
rxn:4:205154:224302,COCc1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cn1,MJEBLTWHKBFLLN-UHFFFAOYSA-N
rxn:4:176563:228782,CCC(=O)Oc1ccc(-c2ccc(OC)cc2Cl)cc1Cl,ZJVFYHOHBKKRAS-UHFFFAOYSA-N
rxn:4:214547:227834,Cc1cc(-c2ccc(Oc3c([N+](=O)[O-])ncn3C)cc2)ccc1C1CC1,DRPMLHZQGDMEOF-UHFFFAOYSA-N
rxn:4:191791:223165,COc1cc([N+](=O)[O-])c(-c2ccc(NC(C)=O)c(C)c2Cl)cc1Cl,OVSLSJGZYVDEFL-UHFFFAOYSA-N
rxn:4:189208:227441,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(C3CCC3)c(Cl)c2)cc1Cl,GBUNQJLGRGRXSQ-UHFFFAOYSA-N
rxn:4:178282:226601,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(OC(C)C)ccc(F)c1F,MDPHMCYYAJBOCC-UHFFFAOYSA-N
rxn:4:178282:228014,Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(C2CC2)c1Cl,APKHMDWUANLFIP-UHFFFAOYSA-N
rxn:4:216372:228143,CCCc1ncc(-c2nc([N+](=O)[O-])c[nH]2)cc1Cl,IRTNFIVKVXRPDH-UHFFFAOYSA-N
rxn:4:174721:227787,O=C(CC(=O)C(F)F)c1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1,WQFCXGSLGIWHEU-UHFFFAOYSA-N
rxn:4:210207:226497,CCN(CC)c1cc(-c2cc(OC)c3c(Cl)[nH]nc3c2)cnc1Cl,YCSSEMQPMNFGOS-UHFFFAOYSA-N
rxn:4:178282:227251,CCCOc1ccc(F)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,QTYFSPCQNLXKLX-UHFFFAOYSA-N
rxn:4:177177:228782,COC(=O)Cc1cc(C)c(-c2ccc(OC)cc2Cl)cc1Cl,VZNYELIYCCRWRI-UHFFFAOYSA-N
rxn:4:178282:228959,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(F)ccc(F)c1Cl,WUPWIVDPXVFVIP-UHFFFAOYSA-N
rxn:4:208456:227774,Cc1nc(F)c([N+](=O)[O-])cc1-c1cc(Cl)ncc1C(F)(F)F,PEPQZVMFUWXWCT-UHFFFAOYSA-N
rxn:4:177177:228427,COC(=O)Cc1cc(C)c(-c2ccc(OC)c(Cl)c2F)cc1Cl,WOVHMSCUGVUIRZ-UHFFFAOYSA-N
rxn:4:178282:228820,Cc1ccc(F)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1Cl,CQNLZGHCITXLQR-UHFFFAOYSA-N
rxn:4:211462:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(Cl)c[nH]c3n2)c1F,SKSYGLJTTJMACU-UHFFFAOYSA-N
rxn:4:212055:225283,CCC(C)c1cc(-c2cc3[nH]nc(Cl)c3cc2C)cnc1C(F)(F)F,VFHLPVIDZKKEFE-UHFFFAOYSA-N
rxn:4:210030:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c3c(C#N)nccc23)ccc1Cl,LBMIUJNYTAYOHA-UHFFFAOYSA-N
rxn:4:216503:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cn(C3CC3(F)F)nn2)c1F,YAIBXCOAONEZBC-UHFFFAOYSA-N
rxn:4:211725:227118,Cc1ccc2nonc2c1-c1cc(Cl)cc(C2CC2)c1C,BAMQAGIJYBUQRC-UHFFFAOYSA-N
rxn:4:206857:223919,CC1CCCCN1c1cc(-c2ccc(C(=O)N(C)C3CCCCC3)c(Cl)c2)ccc1C#N,DXUDIVHXGKXHEO-UHFFFAOYSA-N
rxn:4:178282:228409,COc1ccc(F)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1Cl,AXGMULZSFXOZCH-UHFFFAOYSA-N
rxn:4:196560:224302,Cc1cc(C(C)C)ncc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,GRMAIGUUOWVZFZ-UHFFFAOYSA-N
rxn:4:220296:226893,Fc1cc(C(F)(F)F)c(Cl)cc1-c1ccc(Cc2nnn[nH]2)cc1,CXDRYWRTEHHEAI-UHFFFAOYSA-N
rxn:4:177177:228418,COC(=O)Cc1cc(C)c(-c2cc(F)c(OC)c(Cl)c2)cc1Cl,NGHQHYGANHZFMD-UHFFFAOYSA-N
rxn:4:177177:228410,COC(=O)Cc1cc(C)c(-c2ccc(OC)c(F)c2Cl)cc1Cl,NMHUJXOOKMPNKX-UHFFFAOYSA-N
rxn:4:208454:224652,Cc1nc(Cl)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1[N+](=O)[O-],WWBOIARJHJBFPB-UHFFFAOYSA-N
rxn:4:208874:223282,Cc1nc(Cl)c([N+](=O)[O-])c(C)c1-c1cc(F)c(Cl)c2[nH]ncc12,JBRNTBSZTCUGPN-UHFFFAOYSA-N
rxn:4:192230:223368,FC(F)(F)c1nc(-c2ccc(Cl)c3[nH]ncc23)ccc1C1CC1,HGOVBFAFPNVDND-UHFFFAOYSA-N
rxn:4:218082:227367,CCOc1cc(Cl)c(-c2n[nH]c3c(Cl)ccnc23)cc1C,ARRNDFZCBWTDKK-UHFFFAOYSA-N
rxn:4:178282:226311,CCCOc1ccc(C)c(F)c1-c1c(C)cc(OCC2(C)COC2)cc1C,DALOTVIHRAOTEG-UHFFFAOYSA-N
rxn:4:212083:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cnc2[nH]cc(C)c2c1Cl,IQIGHSNWKDRFSB-UHFFFAOYSA-N
rxn:4:217502:227036,Cc1cc(-c2cc(C3CC3)ccc2C#N)cc2[nH]nc(C#N)c12,RJOUHQSENSDJPB-UHFFFAOYSA-N
rxn:4:177177:228405,COC(=O)Cc1cc(C)c(-c2cc(Cl)c(OC)cc2F)cc1Cl,JJUASFQKXGRCQX-UHFFFAOYSA-N
rxn:3:60338:32379:110076,Cc1cncc(-c2cn(-c3cc(C(=O)NCC4(c5ccccc5)CC4)ccc3C(F)(F)F)nn2)c1F,HJXGAPPYILRZMZ-UHFFFAOYSA-N
rxn:3:50803:28725:136218,Cc1cc(C)c(C(F)(F)CNC(=O)c2ccc(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)cc2)cc1C,IFZJUCHNRPKFGD-PUZFROQSSA-N
rxn:3:60368:6155:101572,CCc1ccc(C)c(CC)c1NC(=O)c1cccc(-n2cc(-c3nnn(C)n3)nn2)c1F,BLJBLBPVSCCFEE-UHFFFAOYSA-N
rxn:3:60338:6155:126119,CC(C)Cc1cccc(CC(C)C)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,ASSFXFRZYXUKAH-UHFFFAOYSA-N
rxn:3:60338:2092:76022,COc1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C(C)C3CC3)nn2)c1,MFEHZZCMWLUBHM-YNNZGITBSA-N
rxn:3:52717:16860:142033,CONC(=O)c1ccc(C2CC2CCn2cc(-c3cnn(CCF)c3C3CCC3)nn2)c(F)c1,YMNAMVOGYPTETB-UHFFFAOYSA-N
rxn:3:60338:6155:131056,CC(C)CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)C(C)C,HNXICJLRRNXVRR-UHFFFAOYSA-N
rxn:3:60338:6155:72357,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1ccoc1,XZBAUQRKDUWHFG-QGZVFWFLSA-N
rxn:3:50803:6549:68756,CCC(Cc1ccccc1C)NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,MQIKCBROUQZPKJ-UHFFFAOYSA-N
rxn:3:60338:1728:116554,Cc1ccc(C)c([C@H](CC2CC2)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(F)(F)C4)nn3)c2)c1,JNUUCXMHDPKYRS-QFIPXVFZSA-N
rxn:3:59820:2092:138009,CCOc1cc(C)c(C(C)NC(=O)c2cc(-n3cc(C(C)C4CC4)nn3)cc(C(F)(F)F)c2)c(C)c1,YCLMLTMLICMHIX-UHFFFAOYSA-N
rxn:3:60340:2758:105136,Cc1cc(C(=O)NCC(C)c2c(C)cccc2C)ccc1-n1cc(CC(F)F)nn1,FMZNWYSGOAWHFS-UHFFFAOYSA-N
rxn:3:50803:17875:91016,CC1(CNC(=O)c2ccc(-n3cc(-c4nccn4CC4CC4)nn3)cc2)Cc2ccccc21,LGQGUPIGYKUWFV-UHFFFAOYSA-N
rxn:3:60338:927:140386,CC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCC(C)(C)C#N)nn2)c1)c1ccc(OC)c(OC)c1,VOWFGMVCIJMJOQ-NRFANRHFSA-N
rxn:3:59820:16841:113646,CCONC(=O)c1cc(-n2cc(-c3cnn(C4CC4)c3C3CC3)nn2)cc(C(F)(F)F)c1,QEDCOXPEYZMVCE-UHFFFAOYSA-N
rxn:3:60338:32416:89843,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)C1CC1c1ccc2c(c1)CCO2,TUWHVYPWEQFURE-UHFFFAOYSA-N
rxn:3:60338:39714:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCC#N)nn2)c1,UWGHWPZKAGPQNU-UHFFFAOYSA-N
rxn:3:60338:3122:100385,COc1ccc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4(C(F)F)CC4)nn3)c2)c1C,UZRZVUVHCFGHSZ-UHFFFAOYSA-N
rxn:3:50803:23188:135234,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4CC4c4ccc5occc5c4)cc3)nn2)CC(F)(F)C1,VOPWLGZUUOYRBL-UHFFFAOYSA-N
rxn:3:50803:23186:76003,Cc1cccc(C2CC2CCNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)c1,PXIQDWMEZWWPJT-VUPIPYFASA-N
rxn:3:60340:2641:131980,Cc1cc(C(=O)NCC2(c3ccccc3C)CC2)ccc1-n1cc(-c2cc(F)ccn2)nn1,FWMDZRPEUPVBSH-UHFFFAOYSA-N
rxn:3:50803:11968:66111,CC(CCc1ccco1)CNC(=O)c1ccc(-n2cc(CC3CC3)nn2)cc1,YFZUPXHDIVPBHN-UHFFFAOYSA-N
rxn:3:50803:808:103392,CC(C)[C@H](CNC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)c1ccccc1,SQFINWODMGPMQJ-QFIPXVFZSA-N
rxn:3:50803:2582:103392,CC(C)[C@H](CNC(=O)c1ccc(-n2cc(C3(CF)CC3)nn2)cc1)c1ccccc1,IINNWTTXUGFQFU-NRFANRHFSA-N
rxn:3:50803:3846:141899,Cc1ccc(CCCC(C)(C)NC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)c(C)c1,ZLTVOKQNRUUUSU-UHFFFAOYSA-N
rxn:3:50803:39714:125928,CC[C@H](CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)c1ccccc1,OCMPPOBZROYTDC-GOSISDBHSA-N
rxn:3:43541:2577:142033,CONC(=O)c1ccc(C#CCn2cc(C(C)(C)CF)nn2)c(C(F)(F)F)c1,PTXOQGADOUSIPF-UHFFFAOYSA-N
rxn:3:60338:927:99557,COc1ccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)cc1,ZSNXHMMYJWEEBO-UHFFFAOYSA-N
rxn:3:50803:12191:88565,CC(C)C(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)Cc1ccccc1,OEFCYBBDDFJETJ-RPFBHVFUSA-N
rxn:3:60338:2123:88303,CC(C)(CCc1ccccc1)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,MYMGXMIJSVWRLZ-UHFFFAOYSA-N
rxn:3:50803:23188:92360,Cc1coc2ccc(CCNC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)cc12,ZNFHZLCBJFWOHS-UHFFFAOYSA-N
rxn:3:60582:38590:117924,C=CC[C@H](C(=O)NC1CC2CCCC(C2)C1)n1cc(-c2cc(F)cc(F)c2)nn1,NANZEERLUKYKHY-IVWFZZTPSA-N
rxn:3:60338:32621:115210,CC1(c2ccccc2)CCC1NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,PMBDSQZKILVQLO-CVOKNGKCSA-N
rxn:3:50803:3205:93910,CC(NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1)[C@@H]1C[C@H]1c1ccccc1,JOOXGOSSPKTCMQ-LQJGVCNKSA-N
rxn:3:60338:709:89613,CC=Cc1cn(-c2cc(C(=O)NCC(C)C3CCCC3)ccc2C(F)(F)F)nn1,UBHFCJJRBNNHLG-UHFFFAOYSA-N
rxn:3:60340:6549:95684,CCC(C)(C)OC(CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)c(C)c1)C(C)(C)C,XAABJKDUNSTDHC-UHFFFAOYSA-N
rxn:3:60338:39496:109017,O=C(N[C@@H](c1ccc2c(c1)OCCO2)C1CCC1)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,LKWHIQABCMUWNP-RPVHZNDHSA-N
rxn:3:60338:39496:127567,Cc1ccc(C)c(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)C2CC3CCC2C3)c1,QRAJFOIWXXTVLQ-UHFFFAOYSA-N
rxn:3:60338:927:129739,CCc1ccc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)C(C)CC)cc1,UYBGJKPAFCNPOE-COTLDPOVSA-N
rxn:3:50803:808:132387,CC(Cc1ccc2occc2c1)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1,GHBCJMICDVGPIR-UHFFFAOYSA-N
rxn:3:50803:32416:71172,Cc1ccccc1CCNC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,DNDMJGCLLQUXOG-UHFFFAOYSA-N
rxn:3:50803:2758:137533,C[C@@H](CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)c1ccc2ccccc2c1,XNZXOHOCAAFARS-INIZCTEOSA-N
rxn:3:50803:23188:139217,Cc1ccccc1CC(C)NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,GMXDHNBRAUGCTC-UHFFFAOYSA-N
rxn:3:60638:23186:135234,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NCC1CC1c1ccc2occc2c1,YQLHRZIDBSMNBI-GWQJPBPXSA-N
rxn:3:60338:2123:129184,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)c1cccc2c1CCO2,XMJVSVJNCHITLG-IURRXHLWSA-N
rxn:3:50803:23188:95284,COc1ccc(ONC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)c(C)c1,LBWYQTOGSASATA-UHFFFAOYSA-N
rxn:3:50803:7626:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(-c4cc(C#N)ccc4F)nn3)cc2)CC1,TTWJRIHXQLCIBQ-UHFFFAOYSA-N
rxn:3:60338:12191:134396,O=C(N[C@@H](c1ccc2c(c1)OCO2)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,VRZAVSVNQAJHCG-JDRJUVJTSA-N
rxn:3:60338:39087:99557,COc1ccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC4)nn3)c2)cc1,JOHYEHDJWCBLJQ-UHFFFAOYSA-N
rxn:3:50803:23213:91016,CC1(CNC(=O)c2ccc(-n3cc(-c4cc(F)ccc4CC#N)nn3)cc2)Cc2ccccc21,AOZHSUGMBFMWMW-UHFFFAOYSA-N
rxn:3:50803:6549:106990,CCC(F)(CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccccc1,ISWYWNCDFGEYJJ-UHFFFAOYSA-N
rxn:3:50803:32083:105136,C=C1CC(c2cn(-c3ccc(C(=O)NCC(C)c4c(C)cccc4C)cc3)nn2)C1,YDMXPKHZKDHWBI-UHFFFAOYSA-N
rxn:3:50803:12191:116834,Cc1ccc(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)cc1C1CC1,TYIMYWURPUUYBE-JTHBVZDNSA-N
rxn:3:50803:23188:114835,CC(C)(NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)c1ccc2occc2c1,DNRPZZWFNNAEGU-UHFFFAOYSA-N
rxn:3:50803:2998:77589,COc1cccc(C(C)(F)CNC(=O)c2ccc(-n3cc(Cc4cc(F)cc(F)c4)nn3)cc2)c1,DRUCVWHLVWGCDN-UHFFFAOYSA-N
rxn:3:60338:11968:104214,COc1ccc([C@@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)cc1C,FBIXMEPDBHRGBP-OAHLLOKOSA-N
rxn:3:60338:808:81335,O=C(NC[C@]1(c2ccccc2)C[C@@H](F)C1)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1,HIMKVLNETKIRKP-QRTMHTFLSA-N
rxn:3:56855:16829:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3cnn(CCC#N)c3C(C)C)nn2)c(C(F)(F)F)c1,JZHCTCIOWQLFSX-UHFFFAOYSA-N
rxn:3:60638:927:102139,Cc1cc(-n2cc(CCC(C)(C)C#N)nn2)ccc1C(=O)NCC1(C)CC1c1ccccc1,VNMMHAHDAUOWFS-UHFFFAOYSA-N
rxn:3:60582:38333:74629,C=CC[C@H](C(=O)NC1(C(C)CC)CC1)n1cc(-c2cccc(F)c2)nn1,QFLXBXNFOXVIMO-XPKAQORNSA-N
rxn:3:60338:927:87959,CCOc1cc(C)c(C(CC)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)c(C)c1,FIIILZUXAZAXRR-UHFFFAOYSA-N
rxn:3:50803:23188:72150,CC1(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)C2Cc3ccccc3C21,GAWONYVHPHSQER-UHFFFAOYSA-N
rxn:3:49499:6378:69194,CCc1cc(-c2cn(C[C@H]3C[C@H](C(=O)N[C@@H](C)C4(c5ccccc5)CCCC4)C3)nn2)ncn1,OPKBQJRJABZBCH-ACRUOGEOSA-N
rxn:3:41420:31339:142033,CONC(=O)c1ccc(C=CCn2cc(-c3ncc4n3CCCC4)nn2)c(C(F)(F)F)c1,XOTQGRZQYWFWKJ-UHFFFAOYSA-N
rxn:3:60338:39496:125520,COc1ccc2c(c1OC)CCC[C@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,PYABQGYKWMCHPJ-HEGUNSDMSA-N
rxn:3:50803:3205:139427,CC1(c2ccc3c(c2)CCO3)CC1NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,TXQVXDGHRUURSN-UHFFFAOYSA-N
rxn:3:60340:2758:114641,CCc1ccccc1CC(CC)NC(=O)c1ccc(-n2cc(CC(F)F)nn2)c(C)c1,DZQYBZFSTBVNPB-UHFFFAOYSA-N
rxn:3:60338:2123:105078,CC(C)C1CCc2ccccc2C1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,UWMDQVBOBLXKHE-UHFFFAOYSA-N
rxn:3:60338:32416:97196,CCc1ccc(OC(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)cc1,STEJGUGDXCYAJK-UHFFFAOYSA-N
rxn:3:60580:38333:67428,C=CC[C@@H](C(=O)NC(C)C1CC1c1ccccc1)n1cc(-c2cccc(F)c2)nn1,ADEQGRAAHHCPPB-RUISDNJKSA-N
rxn:3:60338:927:141285,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCC(C)(C)C#N)nn2)c1)c1cccc2c1CCC2,OAFGRELPUDPIJW-UHFFFAOYSA-N
rxn:3:59820:39533:67954,CCC1(c2cn(-c3cc(C(=O)NC[C@@]45CCC[C@@H]4OCC5)cc(C(F)(F)F)c3)nn2)CC1,KLWGEAUNIKARJQ-UGKGYDQZSA-N
rxn:3:59820:12104:90711,CCc1cn(-c2cc(C(=O)NCC(F)C3CC3)cc(C(F)(F)F)c2)nn1,VCRLIIWPRZIQEH-UHFFFAOYSA-N
rxn:2:110360:169919,Cc1ccc(-c2ccc(-c3cccc4c3CCC4Nn3c(=O)[nH][nH]c3=O)cc2)cc1,SJCRYIVPDPYALA-UHFFFAOYSA-N
rxn:2:74989:144455,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(-c2cccc3[nH]ccc23)n1,AYWDBKPQHYLHEE-UHFFFAOYSA-N
rxn:2:139097:146808,CCCn1ccc(NC2CCCc3ccc(-c4ccc5c(c4)[nH]c(=O)n5C)cc32)nc1=O,UEGPWBRKJVXURI-UHFFFAOYSA-N
rxn:2:91355:144003,CCCn1nnnc1-c1ccncc1NC(C)c1cc(-c2ccc3c(c2)ncn3C)ccc1OC,ULLVFEPBDGHKRJ-UHFFFAOYSA-N
rxn:2:148549:68514,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC1CCC2(CC2)C(C)(C)C1,KCGWMUWWMKAVFV-UHFFFAOYSA-N
rxn:2:113864:150483,CC(C)Oc1c(C(C)Nc2ccccc2-c2nnnn2C2CC2)ccc2ccccc12,BOIHYKDSHFCWRI-UHFFFAOYSA-N
rxn:2:139097:151725,CCCn1ccc(NC2CCCc3ccc(-c4ccc5[nH]c(=O)[nH]c5c4)cc32)nc1=O,NHGYCCRTFGQIMK-UHFFFAOYSA-N
rxn:2:91355:166209,CCCn1nnnc1-c1ccncc1NC(C)c1ccc(-c2ccc3c(c2)CCO3)cc1OC,ROXOZUXJQCNNBR-UHFFFAOYSA-N
rxn:2:81212:112225,CCC(Nc1nnn[n-]1)c1cccc(C(C)(C)C)c1,WSHZLRJQVZVQQL-UHFFFAOYSA-N
rxn:2:135685:170463,CCn1nnnc1-c1ncccc1NC(C)c1c(C)c(C)c2c(c1C)CCC2(C)C,ZPSBYLKYBQDQOA-UHFFFAOYSA-N
rxn:2:107035:130381,Cc1cc(NC(C)c2cc(C)c3c(c2C)CCCCO3)c2nnc(CC(C)C)n2c1,OXOBTIWHDYGBCW-UHFFFAOYSA-N
rxn:2:139697:105204,COc1cc(C(C)Nc2cnnc3c(OC)cccc23)cc(OC)c1C,ASYWVTSMZVVJEN-UHFFFAOYSA-N
rxn:2:139863:159006,Cc1c(C(C)C(C)C)n[nH]c1NC1CCOc2ccc(-c3cccc4[nH]ncc34)cc21,LUNCRIXQAQTXAR-UHFFFAOYSA-N
rxn:2:68063:171260,CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(Nc3n[nH]c(=O)n3CC)CC[C@@H]12,JUVPBGQUSJPOAO-WPXHFYAWSA-N
rxn:2:76493:161617,CCN1CCc2n[nH]c(NC3CCCc4ccc(-c5c[nH]c6cnccc56)cc43)c2C1,QRVSJRFMHWWLEN-UHFFFAOYSA-N
rxn:2:87543:154913,CCCn1nnnc1-c1cccnc1NC(C)c1c(OC)cccc1-c1ccc2c(c1)CCO2,ZJLYNDBGDANUCY-UHFFFAOYSA-N
rxn:2:154223:132189,CCc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(-c3ccn(C)n3)cc2)cc1,IDDYHUNGKNHTLB-UHFFFAOYSA-N
rxn:2:139097:172974,CCCn1ccc(NC2CCCc3ccc(-c4ccc5n[nH]c(C)c5c4)cc32)nc1=O,NTVYMIMIFCOWRF-UHFFFAOYSA-N
rxn:2:83611:147716,Cc1n[nH]cc1-c1ccc2[nH]c3c(c2c1)CCCC3NCc1n[nH]c(=O)n1C1CC1,XHWSUELRQDBXDG-UHFFFAOYSA-N
rxn:2:76489:169188,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2coc3ccccc23)c1,HKFCTKMYIQUSNR-UHFFFAOYSA-N
rxn:2:139097:161617,CCCn1ccc(NC2CCCc3ccc(-c4c[nH]c5cnccc45)cc32)nc1=O,YSMHNSGUCUGFDX-UHFFFAOYSA-N
rxn:2:140661:78305,Cc1cccc(C(Nc2nccn3c(CC4CCCC4)nnc23)C2(C)CC2)c1,OZTBYYSBKYGMJV-UHFFFAOYSA-N
rxn:2:108599:142123,CCC(CC)c1nnc2c(NC(c3cc(C)cc(C)c3)C(C)(C)CC)nccn12,OWXAXILLCSMENW-UHFFFAOYSA-N
rxn:2:136387:163807,Cc1c(-c2ccc3c(c2)C(Nc2n[nH]c4c2CCC4C)CCO3)ccc2c1cnn2C,XUENYSYIAYVQMV-UHFFFAOYSA-N
rxn:2:135685:86413,CCC(Nc1cccnc1-c1nnnn1CC)c1cc(C)cc2c1OCCCC2,DLFFMKRYAVVHDB-UHFFFAOYSA-N
rxn:2:110360:171661,CCOc1ncccc1-c1ccc(C2CCC(Nn3c(=O)[nH][nH]c3=O)CC2)cc1,LJNZHDWQHFVYAI-UHFFFAOYSA-N
rxn:2:138879:95401,Cc1nc2c(NC(C)c3cccc4occc34)n[nH]c(=O)n2n1,OIMYUCMBVHHCNH-UHFFFAOYSA-N
rxn:2:140661:70782,Cc1cccc(C)c1C(Nc1nccn2c(CC3CCCC3)nnc12)C1CC1,HDELCSGOVVZXNW-UHFFFAOYSA-N
rxn:2:139863:170211,Cc1c(C(C)C(C)C)n[nH]c1NC1c2ccccc2-c2ccc3ccccc3c21,FOWGNPDNTDNZLQ-UHFFFAOYSA-N
rxn:2:139097:170991,CCCn1ccc(NC2CCCc3ccc(-c4cccc5c(C)[nH]nc45)cc32)nc1=O,CKGVRMIIAHSMMO-UHFFFAOYSA-N
rxn:2:110360:170197,Cc1cccc(-c2ccc(-c3cccc4c3CCC4Nn3c(=O)[nH][nH]c3=O)cc2)c1,FHNUSQOSMTYWSD-UHFFFAOYSA-N
rxn:2:80738:81380,CC(C)c1ccc(NC(c2cn[nH]c2)C(C)(C)C)c(C2CC2)c1,FNXPMOBJVPJVAA-UHFFFAOYSA-N
rxn:2:81212:96307,CCC(Nc1nnn[n-]1)c1ccc(C)c(C(C)(C)C)c1,VIGSCGDVNLOEQP-UHFFFAOYSA-N
rxn:2:97817:170978,CCC(C)c1[nH]nc(NC2CCCc3ccc(-c4ccc(C)c5[nH]ncc45)cc32)c1C,ACMWEJLOCMAJIR-UHFFFAOYSA-N
rxn:2:66164:122449,CCC(Nc1cc(C(C)C)c(OC(C)C)cc1C)c1nnn[nH]1,GLIFTIACXOVWPU-UHFFFAOYSA-N
rxn:2:110360:162589,O=c1[nH][nH]c(=O)n1NC1CCc2cc(-c3ccc4c(c3)OCCCO4)ccc2C1,ZFXALKJOUAIART-UHFFFAOYSA-N
rxn:2:140661:103705,CCc1cccc2c1CCCC2Nc1nccn2c(CC3CCCC3)nnc12,WEGDNVKMCKWGDT-UHFFFAOYSA-N
rxn:3:60338:6155:114835,Cn1nnc(-c2cn(-c3cc(C(=O)NC(C)(C)c4ccc5occc5c4)ccc3C(F)(F)F)nn2)n1,NCRIPYUGMUXCEG-UHFFFAOYSA-N
rxn:3:49156:38333:124005,COCC(C(=O)NC(C)C(OC)C1CC1)n1cc(-c2cccc(F)c2)nn1,SZHLGDROFUSFSW-UHFFFAOYSA-N
rxn:3:60338:927:127365,COc1ccc(C2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc(CCC(C)(C)C#N)nn4)c3)CCCCCC2)cc1,CJMUSHQQAAMJFF-UHFFFAOYSA-N
rxn:3:50803:32416:132387,CC(Cc1ccc2occc2c1)NC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,ODXHCUUZJWNGOH-UHFFFAOYSA-N
rxn:3:56855:2088:142033,CCCC(C)(C)c1cn(CC2CC2c2ccc(C(=O)NOC)cc2C(F)(F)F)nn1,IMHQUPDYKGYNDI-UHFFFAOYSA-N
rxn:3:56855:23881:142033,CCC(C)(C)Cc1cn(CC2CC2c2ccc(C(=O)NOC)cc2C(F)(F)F)nn1,RXAXGJCUCSDUNW-UHFFFAOYSA-N
rxn:3:41420:16829:142033,CONC(=O)c1ccc(C=CCn2cc(-c3cnn(CCC#N)c3C(C)C)nn2)c(C(F)(F)F)c1,YONPIQNCYPGESM-UHFFFAOYSA-N
rxn:3:60338:39496:86602,O=C(NC1(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,BKPZNNIVJSOYKH-UHFFFAOYSA-N
rxn:3:60338:32622:102250,O=C(NC1c2ccccc2CC12CCCCC2)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,SXMUDNIHIRJBCM-JINQPTGOSA-N
rxn:3:50803:39714:114716,CC1(NC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)CCc2ccccc2C1,YMJQGMVUNKZYCY-UHFFFAOYSA-N
rxn:3:50803:11968:69700,CC(Cc1cccc2c1CCO2)NC(=O)c1ccc(-n2cc(CC3CC3)nn2)cc1,LMFTUYPWPJKITK-UHFFFAOYSA-N
rxn:3:56855:38381:142033,CONC(=O)c1ccc(C2CC2Cn2cc([Si](C(C)C)(C(C)C)C(C)C)nn2)c(C(F)(F)F)c1,WTFQJFQLCLXZDB-UHFFFAOYSA-N
rxn:3:50803:23188:110981,C[C@@H](NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C1CCOc2ccccc21,AKYSXBIPRNJANY-OQHSHRKDSA-N
rxn:3:50803:6549:73758,COc1ccc(CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c(C)c1,MMAYAMBVAPRHBO-UHFFFAOYSA-N
rxn:3:60338:927:139418,COC1(C2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc(CCC(C)(C)C#N)nn4)c3)CC2)CCC1,PPSKCVSYUAHYNK-UHFFFAOYSA-N
rxn:3:60638:2758:75251,Cc1cc(-n2cc(CC(F)F)nn2)ccc1C(=O)NCC1CC1(C)c1ccccc1C,ZZYJUGKMBYHAHW-UHFFFAOYSA-N
rxn:3:50803:6549:136934,Cc1cc2cc(CNC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)ccc2o1,BYXDRKSBEQVQIR-UHFFFAOYSA-N
rxn:3:50803:11968:66939,COc1ccc(C(C)NC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)c(C)c1,GTMQVDBTNKZINO-UHFFFAOYSA-N
rxn:3:50803:32195:73250,CC(CNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1)c1ccc2c(c1)CCC2,YGNXYEJWASCZRS-UHFFFAOYSA-N
rxn:3:50803:12191:163798,CC(C)(C)C(Cc1cccc2ccccc12)NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,PZTBCDVLOPAMCB-VEPNZUSMSA-N
rxn:3:50803:32195:131091,CC(NC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1)C1(c2ccccc2)CCC1,CSXOFTWCZLTQHR-UHFFFAOYSA-N
rxn:3:50803:39714:124328,Cc1ccccc1C1CC1CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1,BJONJSHOZBZYEZ-UHFFFAOYSA-N
rxn:3:60338:927:94575,CC(C)CCC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)CC1,MXTFLVWTMHOWGT-UHFFFAOYSA-N
rxn:3:56855:16895:142033,CCCc1c(-c2cn(CC3CC3c3ccc(C(=O)NOC)cc3C(F)(F)F)nn2)cnn1CC,RINHAYLZHYQRIG-UHFFFAOYSA-N
rxn:3:50803:3205:134407,COc1ccc([C@@H](C)CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)cc1,XEVWPPITCJBZIV-INIZCTEOSA-N
rxn:3:60580:881:94416,C=CC[C@@H](C(=O)NCC12C3CC(CC31)C2(F)F)n1cc(-c2cc(C)cc(F)c2)nn1,KPJYINLJHMTOJF-XTUGGSSZSA-N
rxn:3:50803:6549:110841,Cc1ccc(-c2ccccc2)c(NC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c1,OYXIXZWKXMKSHX-UHFFFAOYSA-N
rxn:3:60338:11968:120972,O=C(Nc1c2c(cc3c1C1(CC3)CC1)CCC2)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,QRDOSPZKNRZLCH-UHFFFAOYSA-N
rxn:3:56855:1056:142033,CONC(=O)c1ccc(C2CC2Cn2cc(Cn3nccc3C)nn2)c(C(F)(F)F)c1,NJDSSBHWRMZXCV-UHFFFAOYSA-N
rxn:3:60580:27844:131552,C=CC[C@@H](C(=O)NC12CCC(CC1(F)F)C2)n1cc(-c2ccc3c(F)cccc3n2)nn1,GYRCPKJDKHSGDV-HXYQTYRISA-N
rxn:3:40791:17876:142033,CONC(=O)c1ccc(C=CCn2cc(-c3nccn3C3CCCC3)nn2)c(C)c1,SLYFRJWSMLHQNJ-UHFFFAOYSA-N
rxn:3:50803:39714:78805,CC1(CNC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)Cc2ccccc2C1,BUQRXWRLKQPQCS-UHFFFAOYSA-N
rxn:3:50803:17875:114835,CC(C)(NC(=O)c1ccc(-n2cc(-c3nccn3CC3CC3)nn2)cc1)c1ccc2occc2c1,WEHFDSLXFNRSBQ-UHFFFAOYSA-N
rxn:3:50803:39714:88986,CCc1ccccc1C(F)(F)CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1,VWWRSNGVRCGWPN-UHFFFAOYSA-N
rxn:3:43541:927:142033,CONC(=O)c1ccc(C#CCn2cc(CCC(C)(C)C#N)nn2)c(C(F)(F)F)c1,QBJWAGGOYRJPNS-UHFFFAOYSA-N
rxn:3:60582:38261:136556,C=CC[C@H](C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2ccc(F)cc2)nn1,VBBJPYDHHISGNQ-JANGERMGSA-N
rxn:3:49156:28655:74932,CCC1(C)CC1NC(=O)C(COC)n1cc(-c2cc(C(F)F)ccc2F)nn1,DITJNUFDUOHTTH-UHFFFAOYSA-N
rxn:3:50803:32388:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(Cn4cc(F)cn4)nn3)cc2)CC1,SISBGAFVKQYIFP-UHFFFAOYSA-N
rxn:3:60638:2758:75821,Cc1cc(-n2cc(CC(F)F)nn2)ccc1C(=O)NCC1CC1c1c(C)cccc1C,SDOBOVDFUFALTP-UHFFFAOYSA-N
rxn:1:45191:7332,COc1cc(F)c(Br)cc1C(C)(O)Cc1cn(C2=C(Cl)C(=O)N(C3CC3)C2O)nn1,MJQIARGVSJSYSC-UHFFFAOYSA-N
rxn:1:52963:22633,NCc1cnn(-c2ccc(-c3cn(CCC4CC4c4c(F)cc(C(=O)O)cc4F)nn3)cc2)c1I,RCAKKOWPPNQADV-UHFFFAOYSA-N
rxn:1:58831:14232,Cc1n[nH]c(N)c1CCCCn1cc(-c2cccc(I)c2C)nn1,MBESGDODJVCSMW-UHFFFAOYSA-N
rxn:1:47492:38145,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(I)ccc3Cl)nn2)cc1Cl,QXCAROIMSJLQJQ-UHFFFAOYSA-N
rxn:1:59985:1138,O=C(CCCCl)c1cn([C@@H]2CC[C@H]2I)nn1,KPLZSYPGSUGTCO-VXNVDRBHSA-N
rxn:1:47486:31776,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(Cl)c(C=O)c3)nn2)c(Cl)c1Cl,ULRGUDMKNTXUFH-UHFFFAOYSA-N
rxn:1:41718:5149,CCC(Cc1cn(-c2cc(Br)ccc2I)nn1)c1ccc(O)cc1C,NHGCBIBAALMENK-UHFFFAOYSA-N
rxn:1:55927:18240,ClCc1cncc(-n2cc(Cn3ncc(C4CC4)c3I)nn2)c1,UQQWKKNUYQVBED-UHFFFAOYSA-N
rxn:1:41994:16491,Cc1ccc(-n2ncc(-c3cn(CC#Cc4ccc(O)nn4)nn3)c2C(C)C)c(Cl)c1,LJLRWRKBIMNWPN-UHFFFAOYSA-N
rxn:1:61858:3123,FC1(F)CNCC1n1cc(-c2cc(Br)cnc2Br)nn1,UWDZQVXMAGFIEB-UHFFFAOYSA-N
rxn:1:47483:2902,COc1nc(Cl)ccc1-c1cn(CC(O)C(O)c2cc(Cl)c(N)cc2Cl)nn1,DSFIGJCNBRNMBX-UHFFFAOYSA-N
rxn:1:41994:16633,CCCc1c(-c2cn(CC#Cc3ccc(O)nn3)nn2)cnn1-c1ccc(C)cc1Cl,PKKZEICTKYYFCR-UHFFFAOYSA-N
rxn:1:61827:5696,O=Cc1cccc(OC2(c3cn(-c4ccc(I)c(Br)c4)nn3)CCCC2)c1,QLAWBIRTXGNLMP-UHFFFAOYSA-N
rxn:1:52879:3252,Nc1c(C(=O)O)cccc1C1CC1CCn1cc(-c2cc3cc(Br)ccc3[nH]2)nn1,VFOYEVZOUCMAGX-UHFFFAOYSA-N
rxn:1:42353:28327,Cc1cc(O)ncc1C#CCn1cc(-c2nn(C)c3ccc(Br)cc23)nn1,ZNIRVLDHBPBKBZ-UHFFFAOYSA-N
rxn:1:65438:23184,CCC(C)(N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,KRQQRSGSTBMGPY-UHFFFAOYSA-N
rxn:1:41718:7442,CC(CN)(CO)Cc1cn(-c2cc(Br)ccc2I)nn1,CHTAAXWIKSOBHK-UHFFFAOYSA-N
rxn:1:41718:28700,CNC(c1cn(-c2cc(Br)ccc2I)nn1)C1CC1,QHAPMFGTMGEKGQ-UHFFFAOYSA-N
rxn:1:47638:24238,O=c1[nH]ncc(-n2cc(-c3cc(Br)ccc3I)nn2)c1Cl,YVTWRIKUFOBGFR-UHFFFAOYSA-N
rxn:1:42353:18386,CCc1cn(-c2ccc(Cl)cc2Br)nc1-c1cn(CC#Cc2cnc(O)cc2C)nn1,VKBSAMXRMAYFSR-UHFFFAOYSA-N
rxn:1:61813:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2ncc(Br)cc2Cl)nn1,MIAKVDUAEAUAOH-UHFFFAOYSA-N
rxn:1:62688:37757,Fc1cc(Cl)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)cn1,VZLDJOYTNCUUSS-UHFFFAOYSA-N
rxn:1:52104:2980,Oc1ccc(Cl)nc1C1CC1CCn1cc(-c2ccc(Br)c(Br)c2)nn1,IYTYBRRUBLMFQI-UHFFFAOYSA-N
rxn:1:62688:34314,CN(C(=O)CCc1cn(-c2cc(I)cc(I)c2I)nn1)c1ccccc1Cl,FAFWZXUVRWUNPM-UHFFFAOYSA-N
rxn:1:57112:16653,CC(C)Cc1c(-c2cn(CCCc3ccc(O)nn3)nn2)cnn1-c1ccc(Cl)cc1Br,DDXBHOVNRVQMMK-UHFFFAOYSA-N
rxn:1:45191:2456,O=C(OCCBr)c1cn(C2=C(Cl)C(=O)N(C3CC3)C2O)nn1,OFRLGKSUWACYRS-UHFFFAOYSA-N
rxn:1:62688:22745,Oc1c(I)c(C2CC2)nn1-c1cncc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,PLJFTVHJFRSQRR-UHFFFAOYSA-N
rxn:1:44000:771,N[C@@H](Cc1ccc(-n2cc(CCC3(CCI)N=N3)nn2)c(I)c1)C(=O)O,PWNVVOWFRXBFRE-ZDUSSCGKSA-N
rxn:1:59847:22267,I[C@@H]1CCCCC[C@H]1n1cc(-c2oncc2C2CCCC2)nn1,QDGZSXJFAKXSGB-GDBMZVCRSA-N
rxn:1:52090:20555,Nc1c(-c2cn(CCC3CC3c3cc(Br)ncc3F)nn2)cnc(Cl)c1I,WQPUZMVDEWDZKF-UHFFFAOYSA-N
rxn:1:57866:23749,Nc1c(Br)cc(Br)cc1CCCn1cc([C@H]2C[C@@H](n3cc(CBr)nn3)C2)nn1,LNZODMRSHSIPKU-JNSHFYNHSA-N
rxn:2:81212:143109,CC(C)CC(Nc1nnn[n-]1)c1ccc2c(c1)nc(C1CC1)n2C,QDEDYKSQHWKCOZ-UHFFFAOYSA-N
rxn:2:82636:81380,Cc1ccc(C)c2[nH]c(NC(c3cn[nH]c3)C(C)(C)C)nc12,KEPMOGJKMMZJOQ-UHFFFAOYSA-N
rxn:2:76605:128120,CCC(C)Cc1nnc2c(NC3c4cc(C)ccc4CC3(C)C)nccn12,MUMZNXXIFQWHDO-UHFFFAOYSA-N
rxn:2:139097:158198,CCCn1ccc(NC2CCCc3ccc(-c4ccnc(C)c4C)cc32)nc1=O,RYAHUFXCOXOWDQ-UHFFFAOYSA-N
rxn:2:139097:156578,CCCn1ccc(NC2COc3ccc(-c4ccc5c(cnn5CC)c4)cc32)nc1=O,BFDXPKHWKNDYDW-UHFFFAOYSA-N
rxn:2:139097:157617,CCCn1ccc(NC2CCCc3ccc(-c4ncc(OC)c(OC)n4)cc32)nc1=O,IJJVHRWNZLQOJP-UHFFFAOYSA-N
rxn:2:139097:167603,CCCn1ccc(NC2CCCc3ccc(-c4ccc5nccn5c4)cc32)nc1=O,QVQUIRXHNCYCCL-UHFFFAOYSA-N
rxn:2:69440:81380,Cc1cc(C)c2nc(NC(c3cn[nH]c3)C(C)(C)C)[nH]c2c1,GBQUWJVTRWGONW-UHFFFAOYSA-N
rxn:2:107105:172313,CCc1cccc(CC)c1-c1ccc2c(c1)C(Nc1cccn3c(C(C)(C)C)nnc13)CCC2,SSJBUIJHNWYIIY-UHFFFAOYSA-N
rxn:2:115820:109244,Cc1cc(C(F)(F)c2nnn[nH]2)ncc1NC(c1cn[nH]c1)C(C)C,IUOWHTZHIXRXHY-UHFFFAOYSA-N
rxn:2:76605:138025,CCC(C)Cc1nnc2c(NC(c3c(C)cccc3C)C(C)C)nccn12,AXYAIEMWKKIRAB-UHFFFAOYSA-N
rxn:2:108599:156397,CCC(CC)c1nnc2c(NC3CCCCc4c3cc(OC)c3ccccc43)nccn12,JVRYXNSSRPJSMT-UHFFFAOYSA-N
rxn:2:125298:75138,Cc1ccccc1C(Nc1cccn2c(C3CCC3)nnc12)C(C)(C)C,AYQUYRPGTRAKRU-UHFFFAOYSA-N
rxn:2:125033:162253,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)C2CCC2)cc1-c1cnn(C(C)(C)C)c1,LYCZJGKDBIYZOW-UHFFFAOYSA-N
rxn:2:96951:142427,Cc1cc(C(C)Nc2ccnc3occc23)ccc1-c1ccc2o[nH]c(=O)c2c1,RAHAJJJJKVATQG-UHFFFAOYSA-N
rxn:2:108599:122462,CCC(CC)c1nnc2c(NC(c3c(C)cc(C)cc3C)C(C)(C)C)nccn12,IBAOTJISWCRWNT-UHFFFAOYSA-N
rxn:2:87092:142887,CCn1c(NC2CCc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)ccc3C2)c(N=O)c(=O)n(CC)c1=O,WQNNJTGOVKDITD-UHFFFAOYSA-N
rxn:2:76605:114082,CCC(C)Cc1nnc2c(NC(c3c(C)cc(OC)cc3OC)C3CC3)nccn12,IMMGMQOLBJIDLF-UHFFFAOYSA-N
rxn:2:143486:142128,Cc1ccc(C)c(Oc2ccc(NC(c3c[nH]cn3)C(C)(C)C)cc2C)c1,SXDKTTMKNFBUND-UHFFFAOYSA-N
rxn:2:106014:163474,Cc1nn(-c2nnn[nH]2)c(C)c1NC1CCc2cc(-c3ccc4c(cnn4C)c3C)ccc2C1,XUKPLAUUPZSRSH-UHFFFAOYSA-N
rxn:2:104126:170124,CCn1c(C(C)C)ccc(NC(C)c2cc(-c3ccc(OC)c(C)c3)oc2C(C)C)c1=O,DRIWTSBKEOBLHY-UHFFFAOYSA-N
rxn:2:76605:136750,CCC(C)Cc1nnc2c(NC(c3cccc(C)c3C)C(C)(C)CC)nccn12,QFVZOEAWAAXDEK-UHFFFAOYSA-N
rxn:2:135685:162958,CCn1nnnc1-c1ncccc1NC(C)c1cc2ccccc2c(N(C)C)n1,QOSMXOPWDDNKKV-UHFFFAOYSA-N
rxn:2:116100:162264,COn1c(NC2CCc3cc(-c4ccc5n[nH]c(C)c5c4)ccc32)c(N=O)c(=O)[nH]c1=O,HHJPPYPNGAASRF-UHFFFAOYSA-N
rxn:2:148549:89499,CCC(Nc1cc(C)c(C(F)(F)c2nnn[nH]2)cc1C)c1ccc2cc[nH]c2n1,FSOCANYTWSUWAX-UHFFFAOYSA-N
rxn:2:110360:170624,O=c1[nH][nH]c(=O)n1NC1CCc2c(-c3ccc4c(c3)Cc3ccccc3-4)cccc21,MDFPFXPJQSQMCC-UHFFFAOYSA-N
rxn:2:125298:136750,CCC(C)(C)C(Nc1cccn2c(C3CCC3)nnc12)c1cccc(C)c1C,OFGNRLCDQGBMKL-UHFFFAOYSA-N
rxn:2:76605:87267,CCC(C)Cc1nnc2c(NC(c3cccc(C(C)(C)C)c3)C(C)C)nccn12,OCSSXBAMZVTQNF-UHFFFAOYSA-N
rxn:2:139097:167878,CCCn1ccc(NC2CCCc3ccc(-c4cc5cn[nH]c5cc4OC)cc32)nc1=O,PSXCUIJMEAQZRU-UHFFFAOYSA-N
rxn:2:139097:146644,CCCn1ccc(NC2CCc3ccc(-c4ccc5c(c4)c(C)nn5C)cc32)nc1=O,PGLFJVJAWUIFGK-UHFFFAOYSA-N
rxn:2:138879:114082,COc1cc(C)c(C(Nc2n[nH]c(=O)n3nc(C)nc23)C2CC2)c(OC)c1,DOEPAHKAVRYUFR-UHFFFAOYSA-N
rxn:2:139510:158143,CCc1c(C(C)(C)C)noc1NC1CCCc2ccc(-c3cccc4[nH]ncc34)cc21,DXLSLDGXJAVUQS-UHFFFAOYSA-N
rxn:2:167596:165778,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)c2ccc(C)c(C)c2)cc1-c1cn(C)cn1,JNANRZDHIAUQQT-UHFFFAOYSA-N
rxn:2:134870:80416,CCc1c(C2CC3CCC2C3)n[nH]c1NC(CC(C)C)c1ccccc1OC,VQSHSMKAPWASIV-UHFFFAOYSA-N
rxn:2:141847:170418,COc1cc2c(cc1-c1ccc(OC3CC3)cc1)CCC2Nn1cnnn1,NLOMBBYKWVUPRM-UHFFFAOYSA-N
rxn:2:80688:163807,Cc1c(-c2ccc3c(c2)C(Nc2cc(C(C)(C)C)cnn2)CCO3)ccc2c1cnn2C,NYACMIMWFOVEPW-UHFFFAOYSA-N
rxn:2:76489:157364,COc1ccc(-c2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)nn3C)[nH]2)c(C)c1C,LESCEDOAFSABEO-UHFFFAOYSA-N
rxn:2:160626:170124,COc1ccc(-c2cc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)c(C(C)C)o2)cc1C,INBBWSPEEAKZQQ-UHFFFAOYSA-N
rxn:2:86497:164585,CCn1nnnc1-c1cccnc1NC(C)c1[nH]c2c(C)cccc2c1C,ZVUKTYCQKIMUDC-UHFFFAOYSA-N
rxn:2:103645:81380,Cc1ccc(NC(c2cn[nH]c2)C(C)(C)C)c(OC(C)(C)C)c1,OGXDEXLDGRYSKA-UHFFFAOYSA-N
rxn:2:147486:152551,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-n2ccc(=O)cc2)cc1,DVJRMGMDLNZVAO-UHFFFAOYSA-N
rxn:1:60026:3168,Oc1c(F)cc(Br)cc1-c1cn([C@@H]2CCc3c(Br)cccc32)nn1,HBBBKKHGHZYLRY-MRXNPFEDSA-N
rxn:1:64885:8693,C[Si](C)(CCCI)c1cn(C2CCCC2O)nn1,FEIDAPAYZXTGBL-UHFFFAOYSA-N
rxn:1:55827:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2cnccc2Cl)nn1,IHHSZQUXIWHBRT-UHFFFAOYSA-N
rxn:1:49494:5191,CCC(Cc1cn(-c2cc(F)cc(Br)c2)nn1)c1cc(C)c(C)cc1Cl,MKWFIKIEZHFRSS-UHFFFAOYSA-N
rxn:1:46930:28417,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(CC(C)I)nn1,DINXZWKKFMWDSS-UHFFFAOYSA-N
rxn:1:62319:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2cc(F)cnc2Br)nn1,WOXVHHNHWKYZFT-UHFFFAOYSA-N
rxn:1:42353:18365,Cc1cc(-n2cc(C)c(-c3cn(CC#Cc4cnc(O)cc4C)nn3)n2)c(C)cc1O,JWPOCTDBDICPLR-UHFFFAOYSA-N
rxn:1:42362:2763,Nc1cnc(C#CCn2cc(-c3cc(Cl)cc(Br)c3O)nn2)c(Cl)n1,UDZXUABEULBLGY-UHFFFAOYSA-N
rxn:1:59968:31823,N#Cc1cc(F)c(-c2cn(C3=C(Br)C(=O)OC3)nn2)c(Cl)c1,NQMDVUPEFXLXOL-UHFFFAOYSA-N
rxn:1:41994:16352,Oc1ccc(C#CCn2cc(-c3cnn(-c4ccc(F)cc4Br)c3CC3CCC3)nn2)nn1,PHBJMJQRSMGGFZ-UHFFFAOYSA-N
rxn:1:43689:31577,O=Cc1ccc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc1Cl,WRUMJNKXMXYJDN-UHFFFAOYSA-N
rxn:1:41709:27418,O=Cc1c(Cl)nc(N2CC(c3cn(CC=Cc4ccccc4I)nn3)CC2=O)nc1Cl,XGGSODXDVVZUAO-UHFFFAOYSA-N
rxn:1:43696:8701,CC1(C)CNC1c1cn(CC#Cc2c(Br)cc(F)cc2Br)nn1,MNMAHURFSHEORJ-UHFFFAOYSA-N
rxn:1:43689:5576,CC(C)(Oc1ccccc1Br)c1cn(CC#Cc2nc(Br)ccc2O)nn1,MYXUWFXDJJYYMI-UHFFFAOYSA-N
rxn:1:62513:31313,O=c1ccc(-c2cn([C@@H]3CCc4cc(Cl)ccc43)nn2)n[nH]1,DJKMFWDNFNOHIF-CQSZACIVSA-N
rxn:1:47431:2770,COc1c(F)cc(Br)cc1-c1cn(CC(O)C(O)c2ccc(N)c(C)c2Cl)nn1,NYDBMBVJJANSJQ-UHFFFAOYSA-N
rxn:1:41613:17592,CCC(CC)n1nc(-c2cn(-c3cc(Br)ccc3Br)nn2)cc1C(C)C,FAIJQUYUARKLIP-UHFFFAOYSA-N
rxn:1:62688:6112,O=C(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCN2CCCC2C1,YHNCRAMYNFMYCI-UHFFFAOYSA-N
rxn:1:45202:2456,CCN1C(=O)C(Cl)=C(n2cc(C(=O)OCCBr)nn2)C1O,JFZWRXKYMPJEBS-UHFFFAOYSA-N
rxn:1:51009:16657,Ic1cnn(-c2ccc(-c3cn(-c4nc[nH]n4)nn3)cc2)c1CC1CC1,BOFCVNYUUMMWGP-UHFFFAOYSA-N
rxn:1:51241:31623,OC1(c2cn(Cc3cccc(Cl)c3Cl)nn2)CC2CC2C1,KGVONUVHUMLVRV-UHFFFAOYSA-N
rxn:1:62688:4363,OCCN(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,ZLCWAPGIZOPERU-UHFFFAOYSA-N
rxn:1:59847:25904,Cc1nc(N2CC(c3cn([C@@H]4CCCCC[C@H]4I)nn3)CC2=O)nc(Cl)c1Br,DEHZUNNFVLSCSI-JWCMVYSZSA-N
rxn:1:45437:1118,Cc1nc(Cl)c(OC(C)c2cn(-c3cc4cc(Cl)c(O)c(Cl)c4oc3=O)nn2)nc1C,QLJSSTPSPLRUHT-UHFFFAOYSA-N
rxn:1:56562:2788,CCC(C)n1cc(-c2cc(Br)cc(Br)c2O)nn1,BACVGHKKWLHNHE-UHFFFAOYSA-N
rxn:1:55948:17495,ICCn1cc(Cn2nc(I)cc2C2CCCC2)nn1,QTZULNFADXJXON-UHFFFAOYSA-N
rxn:1:57871:37759,Nc1cc(Cl)c(CCCn2cc(-c3cc(Cl)ncc3O)nn2)c(Cl)c1,SVRQATYATBXOLQ-UHFFFAOYSA-N
rxn:1:59109:18240,Oc1ccc(Cl)nc1CCCCn1cc(Cn2ncc(C3CC3)c2I)nn1,JFXKJMYKZHOSSX-UHFFFAOYSA-N
rxn:1:59986:2427,Cc1ncc(C(=O)O)c(NOCc2cn(-c3c(Br)cc(Cl)cc3Br)nn2)n1,FWJSUNXJLQXILD-UHFFFAOYSA-N
rxn:1:62688:19210,CC(c1ccc(F)cc1O)n1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cn1,DWBRCKKISNBBSU-UHFFFAOYSA-N
rxn:1:62688:7057,CN1CC(C)(C)C(c2cn(-c3cc(I)cc(I)c3I)nn2)OC1=O,NHHCBELDOILRLU-UHFFFAOYSA-N
rxn:1:60668:32211,CCc1n[nH]c(C)c1Cn1cc(C(C)(C)OCCCI)nn1,WRJLSQMCMWLLPU-UHFFFAOYSA-N
rxn:1:39929:2892,Cc1n[nH]c(N)c1C=CCn1cc(C2(c3ccccc3Br)CC2)nn1,RVNGFAWNOOKEDU-UHFFFAOYSA-N
rxn:1:51085:31313,Cc1cc([N+](=O)[O-])cc(C2C(Cn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1N,OQZDGOFPXSOOCY-UHFFFAOYSA-N
rxn:1:55132:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(C3CCc4c(Br)cccc43)nn2)C1,HVKKAZUJALTUQQ-UHFFFAOYSA-N
rxn:1:60104:17168,CC(C)Cc1cc(I)nn1-c1ccc(-c2cn(-c3ncc[nH]3)nn2)cc1,OYSDREJIXFTMIK-UHFFFAOYSA-N
rxn:2:138879:147657,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(c4)CCCN5C)o3)n[nH]c(=O)n2n1,MWDHJBQJHJBFNZ-UHFFFAOYSA-N
rxn:2:112676:148144,COc1cccc(-c2cccc3c2C(Nc2nnn(C(C)C)c2C2CC2)CC3)c1C,CZLBSJGXVMROGH-UHFFFAOYSA-N
rxn:2:68063:156849,CCc1ccc(-c2cc(C)nc(C(C)Nc3n[nH]c(=O)n3CC)n2)cc1,FKXITDFQWYJNOK-UHFFFAOYSA-N
rxn:2:139097:171680,CCCn1ccc(NC2CCCc3ccc(-c4ccc(OC)c(OCC)c4)cc32)nc1=O,FDASLOFNDHBAPS-UHFFFAOYSA-N
rxn:2:139097:148257,CCCn1ccc(NC2CCCc3ccc(-c4ccc5ncn(C)c5c4)cc32)nc1=O,MTACIFVHHDFKFF-UHFFFAOYSA-N
rxn:2:87543:128047,CCCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)cc1OCC,XFDQDYOAMHGAOZ-UHFFFAOYSA-N
rxn:2:141309:78211,CCCc1nnnn1-c1ccc(C)c(NC2CCc3ccc(C)c(OC)c32)c1,VLLNQARQEXGICF-UHFFFAOYSA-N
rxn:2:91526:169680,CCCCn1nnnc1NC(C)c1ccc(-c2ccccc2OC2CC2)c(C)c1,CBRZTQPXFRAAMK-UHFFFAOYSA-N
rxn:2:140661:74458,COc1cccc(C(Nc2nccn3c(CC4CCCC4)nnc23)C(C)C)c1,CTPFFOIXMGAKRG-UHFFFAOYSA-N
rxn:2:146842:149951,Cc1ccc2c(c1)c(-c1cc(NC3CCc4ccc(-c5ccc(=O)[nH]n5)cc43)n[nH]1)cn2C,RQFTXXHYNSHBCN-UHFFFAOYSA-N
rxn:2:91355:161725,CCCn1nnnc1-c1ccncc1NC(C)c1oc2c(C)cccc2c1CC,HNXKGKYZNNPDED-UHFFFAOYSA-N
rxn:2:76493:161623,CCN1CCc2n[nH]c(NC3CCc4ccc(-c5c[nH]c6ncccc56)cc43)c2C1,BLDIEZFTNPCYGA-UHFFFAOYSA-N
rxn:2:167611:129044,COc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(N3CCCC3)cc2)cc1C,QMSKBVVAZOURRM-UHFFFAOYSA-N
rxn:2:161646:150171,CCc1c(C2CCC2)nn2c(NC3CCc4ccc(-c5cccn6ccnc56)cc43)ncnc12,YNQJORNLBMXSSR-UHFFFAOYSA-N
rxn:2:80077:167198,CCc1ccc2c(NC(C)c3ccc(-c4ccc5c(=O)nc[nH]c5c4)c(C)c3)cnnc2c1,HSPCYIJVCVNPSE-UHFFFAOYSA-N
rxn:2:87543:172058,CCCn1nnnc1-c1cccnc1NC(C)c1ccc2c(-c3ccoc3)c(OC)ccc2c1,QBQQIMYTJQBSGA-UHFFFAOYSA-N
rxn:2:163140:171884,COc1ccc(-c2cc(C(C)Nc3c(N=O)c(=O)[nH]c4nc(C)nn34)c(C3CC3)o2)cc1,TZRBGHHERFXRJT-UHFFFAOYSA-N
rxn:2:87543:144392,CCCn1nnnc1-c1cccnc1NC(C)c1oc2ccccc2c1-n1cccc1,ZFQIPFZUNQWGPU-UHFFFAOYSA-N
rxn:2:76489:167767,COc1ccc(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)nn3C)nn2C)c(OC)c1,OLIBGUWNOVFQKM-UHFFFAOYSA-N
rxn:2:109486:150438,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,TYOQYJXYIHPOOJ-UHFFFAOYSA-N
rxn:2:114206:160795,CC(C)c1nnc2c(NC3CCCc4ccc(-c5cccc6cc[nH]c(=O)c56)cc43)nccn12,FRLOSHQOUUOQKJ-UHFFFAOYSA-N
rxn:2:157668:85314,Cc1ccc(-c2ccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(C)c(C)c3)o2)cc1,PNLVDERLFHDUJV-UHFFFAOYSA-N
rxn:2:107105:163179,Cc1ccccc1-c1ccc2c(c1)C(Nc1cccn3c(C(C)(C)C)nnc13)CC2,ZQLRJMXVHHUVTP-UHFFFAOYSA-N
rxn:2:152878:151506,CCCn1c(=O)oc2cc(NC3CCCc4ccc(-c5[nH]nc6cccnc56)cc43)ccc21,SOIWIVOPKQEOIJ-UHFFFAOYSA-N
rxn:2:141733:150171,Cc1c(C2CCC2)n[nH]c1NC1CCc2ccc(-c3cccn4ccnc34)cc21,XCYOSKHBSKORHY-UHFFFAOYSA-N
rxn:2:156874:147925,CCOc1ccc(-c2nnnn2CC)cc1NC1c2ccccc2-c2cc(=O)n(C)c3cccc1c23,LNVLJBDTLYNMOB-UHFFFAOYSA-N
rxn:2:138879:169422,CCC(C)c1ccccc1-c1cc(C)c(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)c(C)c1,CSJZMMBAFWIHIG-UHFFFAOYSA-N
rxn:2:157493:72969,COc1cccc2c1CCC(C)(C)C2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,XBLJIGUYZKDBND-UHFFFAOYSA-N
rxn:2:125845:171036,COc1c(-c2cccc(C3CC3)c2)cccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,WPJZUOKPFDWYPD-UHFFFAOYSA-N
rxn:2:167192:124033,COc1ccc(Cn2[nH]c(=O)cc2NC2c3cccc(OC)c3OC2C)c(OC)c1,WYMAYQIMMAUFSI-UHFFFAOYSA-N
rxn:2:125845:164662,O=c1[nH]nc(NC2CCC(c3ccc(-c4ccc5ncnn5c4)cc3)CC2)[nH]c1=O,KXWQCQJAWLFTRN-UHFFFAOYSA-N
rxn:2:153842:108354,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(-n3ccnc3)c2)cc1,GJYIDBRIIXMVHV-UHFFFAOYSA-N
rxn:2:93148:81380,CCc1cc(CC)c2ccc(NC(c3cn[nH]c3)C(C)(C)C)nc2n1,ZMPQTZDHQZVQKS-UHFFFAOYSA-N
rxn:2:122566:159446,COc1ccc(-c2ccc3c(c2)C(Nc2[nH]nc(C4CC4C)c2C)CO3)cc1C,YPAKHABYDOWFGM-UHFFFAOYSA-N
rxn:2:129990:159006,Cc1c(CC2CC2)n[nH]c1NC1CCOc2ccc(-c3cccc4[nH]ncc34)cc21,HQDGMWFVVQONCR-UHFFFAOYSA-N
rxn:2:139209:136392,Cc1cc(OCC2CC2)ccc1C(C)Nc1n[nH]c(=O)[nH]1,AIEWBKHRKMDYRX-UHFFFAOYSA-N
rxn:2:148768:114252,CCC(Nc1ccc(C(F)(F)c2nnn[nH]2)c(C)c1C)c1cn[nH]c1,SSVQGTGRIWQMPY-UHFFFAOYSA-N
rxn:1:61592:18325,CCCc1cn(-c2ccc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)cc2)nc1Cl,IWSDQSHGMVSRAF-DLBZAZTESA-N
rxn:1:57743:11959,Oc1c(Br)cc(Cl)cc1CCCn1cc(C(O)c2ccccc2Br)nn1,PZRBUYAIRVDIHO-UHFFFAOYSA-N
rxn:1:41711:2670,CC(c1cn(-c2ccc(I)cc2Br)nn1)C1CCOCC1,VAZANHULRZGBFH-UHFFFAOYSA-N
rxn:1:53562:39371,CNC(C)(C)c1cn(Cc2ccc(Br)cc2I)nn1,HAJXIKIAMVKLAW-UHFFFAOYSA-N
rxn:1:45185:5176,COc1c(Cl)cc(CCc2cn(C3=C(Cl)C(=O)N(C(C)C)C3O)nn2)cc1Cl,IHTKMYZMSINFBN-UHFFFAOYSA-N
rxn:1:40190:23748,Clc1ccnc(Cl)c1C=CCn1cc([C@H]2C[C@H](n3cc(CBr)nn3)C2)nn1,UFOMQPLVYRBAEH-AULYBMBSSA-N
rxn:1:45213:33972,CCCN1C(=O)C(Cl)=C(n2cc(C(C)(CC)NC(=O)c3ccc(I)c(I)c3)nn2)C1O,DDBUCBOMDBCBPI-UHFFFAOYSA-N
rxn:1:59875:23622,Cc1cc(-n2cc(C(C)CC=O)nn2)cc(C)c1Br,AYNBWBGHIOLORI-UHFFFAOYSA-N
rxn:1:52218:3529,O=Cc1cc(I)cc(Cl)c1OCc1cn(C2CCCC=C2Br)nn1,CHIWISLOTCESQN-UHFFFAOYSA-N
rxn:1:60111:8643,CONCc1cn(I)nn1,NYTPDWQQNLCMTE-UHFFFAOYSA-N
rxn:1:59968:17309,CC(C)c1cc(-c2cn(C3=C(Br)C(=O)OC3)nn2)nn1-c1ccc(Cl)cc1Br,OZLBJLPVVNEEHZ-UHFFFAOYSA-N
rxn:1:45191:38145,O=C1C(Cl)=C(n2cc(-c3cc(I)ccc3Cl)nn2)C(O)N1C1CC1,JOHLMVOUSLHKFW-UHFFFAOYSA-N
rxn:1:42053:5742,CCC(Oc1cccc(I)c1)c1cn(CC#Cc2c(C)n[nH]c2N)nn1,CKWSJWDEQZYTBN-UHFFFAOYSA-N
rxn:1:50041:17748,O=C1Nc2c(I)cc(-c3cn(CC4C(c5nc(Br)ccc5O)C4(F)F)nn3)cc2C12CC2,FXYJBSXDDJDWPG-UHFFFAOYSA-N
rxn:1:62688:26749,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1ccc(Cl)nn1,CEQUUODEVWBQJC-UHFFFAOYSA-N
rxn:1:60607:8693,CC(C)c1n[nH]cc1Cn1cc([Si](C)(C)CCCI)nn1,BITZQHPGIBXGRG-UHFFFAOYSA-N
rxn:1:41718:18429,Oc1ccc(-n2cc(C3CC3)c(-c3cn(-c4cc(Br)ccc4I)nn3)n2)cc1O,JTVGOEKAJKCUFO-UHFFFAOYSA-N
rxn:1:62688:32465,CC(=O)Nc1c(-c2cn(-c3cc(I)cc(I)c3I)nn2)cnc2cc[nH]c12,XIQQITVOLAKLKP-UHFFFAOYSA-N
rxn:1:62688:23085,Ic1cc(I)c(I)c(-n2cc(C34CCC3CNC4)nn2)c1,IUFSVNHGINSFEL-UHFFFAOYSA-N
rxn:1:43688:5455,Oc1ccc(Cl)nc1C#CCn1cc(-c2cc(Br)cc(CBr)c2)nn1,WFKVSPXTUHWWOJ-UHFFFAOYSA-N
rxn:1:45319:23629,CC(c1cn(-c2cc3cccc(Br)c3oc2=O)nn1)n1cc(I)cn1,DTRYQUGSMZXPIE-UHFFFAOYSA-N
rxn:1:54184:1517,Nc1cc(Cl)c(C2C(CCn3cc(-c4cccc(I)c4)nn3)C2(F)F)c(Cl)c1,MGXHEOFEUJOJHQ-UHFFFAOYSA-N
rxn:1:45191:5176,COc1c(Cl)cc(CCc2cn(C3=C(Cl)C(=O)N(C4CC4)C3O)nn2)cc1Cl,DICUBWYLHMSSQN-UHFFFAOYSA-N
rxn:1:62588:7623,CC(O[Si](C)(C)C(C)(C)C)c1cn(C2CCCC2I)nn1,PCXMJFUSSQKIPV-UHFFFAOYSA-N
rxn:1:57602:24172,CCc1cc(Br)ccc1CCCn1cc([C@H]2CNC[C@@H]2C)nn1,KWORVUQPDMAAQV-GUYCJALGSA-N
rxn:1:41718:7094,CNCC(C)Cc1cn(-c2cc(Br)ccc2I)nn1,CYLJRTIBUKUDAZ-UHFFFAOYSA-N
rxn:1:47486:24092,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(Br)cc3C=O)nn2)c(Cl)c1Cl,UVCUIGFHDZZSQM-UHFFFAOYSA-N
rxn:1:47492:28279,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(C=O)c(F)c(F)c3Br)nn2)cc1Cl,AMBWAKBKNDOFRY-UHFFFAOYSA-N
rxn:1:51880:1335,Oc1cccc(C2CC2CCn2cc(-c3ncc(Cl)cc3Br)nn2)c1O,VWASSPWCYSDGKD-UHFFFAOYSA-N
rxn:1:62688:39779,O=C(O)c1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)o1,CKHAUPLGXOHSPJ-UHFFFAOYSA-N
rxn:1:62054:31526,O=C(c1nn[nH]c1Cl)n1cc(-c2cc(I)cc(I)c2)nn1,HNAJSDPBAMDRBC-UHFFFAOYSA-N
rxn:1:52340:26396,O=C1CC(c2cn(CCC3CC3c3cc(Cl)cc(F)c3O)nn2)CN1c1c(Cl)cncc1I,DEOUDJBQOPXJPS-UHFFFAOYSA-N
rxn:1:45437:28549,CC(CC1CCC1)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,CWVRILDMOGXLHY-UHFFFAOYSA-N
rxn:1:61592:22697,CCc1nn(-c2cncc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)c(Br)c1I,CBFSPCULEHGDEC-UONOGXRCSA-N
rxn:1:41718:14745,O=CC1CCC(c2cn(-c3cc(Br)ccc3I)nn2)CC1,OKRIBRFKYHUPKO-UHFFFAOYSA-N
rxn:1:40190:23749,Clc1ccnc(Cl)c1C=CCn1cc([C@H]2C[C@@H](n3cc(CBr)nn3)C2)nn1,UFOMQPLVYRBAEH-BJHJDKERSA-N
rxn:1:41718:29581,O=CCc1cn(-c2cc(Br)ccc2I)nn1,YYNXKEFHLULNGC-UHFFFAOYSA-N
rxn:1:59968:19470,O=C1OCC(n2cc(-c3cnn(Cc4cc(F)ccc4I)c3)nn2)=C1Br,ULTQRRAEINAILE-UHFFFAOYSA-N
rxn:2:79824:95801,Cc1cc(C(C)Nc2cccn(CC3(C)CCC3)c2=O)ccc1-c1cc[nH]c1,KOBBEEIQDUXKOI-UHFFFAOYSA-N
rxn:2:76660:171680,CCOc1cc(-c2ccc3c(c2)C(Nc2onc(C(C)CC)c2C)CCC3)ccc1OC,ZIKKFVFZVIHVTM-UHFFFAOYSA-N
rxn:2:68063:172727,CCCOc1ccc(-c2cc3c(cc2OC)C(Nc2n[nH]c(=O)n2CC)CC3)cc1,QJWWOJVAOYWDJR-UHFFFAOYSA-N
rxn:2:110360:156443,COc1cccc(-c2ccc(C3CCC(Nn4c(=O)[nH][nH]c4=O)CC3)cc2)n1,JCWCIEWXLLXTHX-UHFFFAOYSA-N
rxn:2:91355:151086,CCCn1nnnc1-c1ccncc1NC1CCc2ccc(-c3ccnc4[nH]cc(C)c34)cc21,PPBPQUPNIMSJDE-UHFFFAOYSA-N
rxn:2:126861:149363,COc1ccc(-c2ccc3c(c2)C(Nc2[nH]nc(C4CC4)c2C)CCC3)nc1OC,HLZWTXVIUBWIRQ-UHFFFAOYSA-N
rxn:2:139097:165753,CCCn1ccc(NC2CCOc3ccc(-c4cccc5ncoc45)cc32)nc1=O,QCGWIYKUDSWHTP-UHFFFAOYSA-N
rxn:2:108599:97777,CCOc1cc(C)c(C(CC)Nc2nccn3c(C(CC)CC)nnc23)c(C)c1,FIKYVAIKRIPMSI-UHFFFAOYSA-N
rxn:2:135685:146976,CCn1nnnc1-c1ncccc1NC(C)c1cc(-c2c[nH]c3ccccc23)oc1C,IUDBKCOXSDRYES-UHFFFAOYSA-N
rxn:2:113560:81380,Cc1ccc(Cc2cc(NC(c3cn[nH]c3)C(C)(C)C)on2)cc1C,ZXXBHJWMASCQMK-UHFFFAOYSA-N
rxn:2:130925:95801,Cc1cc(C(C)Nc2c(C)ccn3c(C(C)C)nnc23)ccc1-c1cc[nH]c1,FFDXYCLIKCLXAL-UHFFFAOYSA-N
rxn:2:81971:171550,Cc1[nH][nH]c(=O)c1NC1CCC(c2ccc(-c3cccc4c3OCO4)cc2)CC1,QZYGTLRGXYTVEV-UHFFFAOYSA-N
rxn:2:79210:156270,CCc1c(C2CCCC2)n[nH]c1NC1c2c(C)cccc2-c2cccc(C)c21,HDDLSJTWTQKMAA-UHFFFAOYSA-N
rxn:2:148549:87150,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC1CC2CC2(C)C1,SLWLEWAPUKSPSI-UHFFFAOYSA-N
rxn:2:97817:146644,CCC(C)c1[nH]nc(NC2CCc3ccc(-c4ccc5c(c4)c(C)nn5C)cc32)c1C,QRKADIBNYGPTDD-UHFFFAOYSA-N
rxn:2:157493:164894,Cc1cccc2c3c([nH]c12)C(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)CCC3,JHMDVSREYBFARM-UHFFFAOYSA-N
rxn:2:157668:119955,COc1cc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)c(OC)nc1OC,XYJZXTTYXKNEAQ-UHFFFAOYSA-N
rxn:2:114506:106238,CCC(Nc1cc(=O)[nH][nH]1)c1ccc(OCC(C)C)c(C)c1,OINPTADYURELCR-UHFFFAOYSA-N
rxn:2:108599:169917,CCC(CC)c1nnc2c(NC3CCCCc4c(-c5ccccc5)cccc43)nccn12,MWRSONMRUKMHFJ-UHFFFAOYSA-N
rxn:2:130925:137610,Cc1ccn2c(C(C)C)nnc2c1NC1CCCc2ccc(CC(C)(C)C)cc21,AFWMBWSNSOZFSH-UHFFFAOYSA-N
rxn:2:68063:161153,CCn1c(NC2CC(C)(C)Cc3c2cc(C)n3-c2cccc(OC)c2)n[nH]c1=O,LUDYEODJQUBMPC-UHFFFAOYSA-N
rxn:2:125298:135871,CC(Nc1cccn2c(C3CCC3)nnc12)c1ccccc1C(C)(C)C,OZIAXORCFOLMJL-UHFFFAOYSA-N
rxn:2:157493:81468,C[C@H]1CCc2ccccc2C1Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,WTDIUMKNPPLKAQ-PVCZSOGJSA-N
rxn:2:136355:156229,COc1cc2c(cc1-c1ccc3[nH]ncc3c1C)CCC2Nc1cccc(-c2ccc(=O)[nH]n2)c1,LGIIAGKVRRMLCU-UHFFFAOYSA-N
rxn:2:129172:150438,CCc1nnc2c(NC3CCCc4ccc(-c5cnn6cccnc56)cc43)c(C)ccn12,PXDGGIOBXZGOOS-UHFFFAOYSA-N
rxn:2:110360:170351,O=c1[nH][nH]c(=O)n1NC1CCc2cc(-c3ccc(-c4ccco4)cc3)ccc2C1,IWQIPHYZCYMHQA-UHFFFAOYSA-N
rxn:2:110360:172253,O=c1[nH][nH]c(=O)n1NC1CCC(c2ccc(-c3ccc4[nH]ccc4c3)cc2)CC1,QAWAXLKBHJLXAN-UHFFFAOYSA-N
rxn:2:139097:145533,CCCn1ccc(NC2COc3ccc(-c4ccc(OC)c(OCC)c4)cc32)nc1=O,GHHZWGQEXRWCDZ-UHFFFAOYSA-N
rxn:2:70047:136438,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCC12CCCCC2,XXODWXWCIQYAQR-UHFFFAOYSA-N
rxn:2:101177:142427,COc1ccc2nncc(NC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)c(C)c3)c2c1,YYNIORUVVQLQNF-UHFFFAOYSA-N
rxn:2:129081:171505,COc1ccccc1-c1ccc(C(Nc2cccn(C3CCOC3)c2=O)C(C)C2CC2)cc1,SWCVIDWSIXEUEH-UHFFFAOYSA-N
rxn:2:122936:109097,Cc1cccc(C(Nc2[nH]nc(C3CC4CCC3C4)c2C)C(C)(C)C)c1C,VCYDHKJZHYPQEA-UHFFFAOYSA-N
rxn:2:125298:158305,Cc1cccc(C)c1-c1ccc2c(c1)C(Nc1cccn3c(C4CCC4)nnc13)CCO2,VGCPZDSBELBKTR-UHFFFAOYSA-N
rxn:2:130925:170991,Cc1ccn2c(C(C)C)nnc2c1NC1CCCc2ccc(-c3cccc4c(C)[nH]nc34)cc21,DRETZBCJGSVOSE-UHFFFAOYSA-N
rxn:2:142362:117713,Cc1cc(NC(c2nnn[nH]2)C2CC2)ccc1N1CCCc2ccccc21,CRTNOEKITQIFAV-UHFFFAOYSA-N
rxn:2:135685:105376,CCn1nnnc1-c1ncccc1NC(C)c1cc(C)c(C)c(C)c1C,MJSAMWGUHLZBTQ-UHFFFAOYSA-N
rxn:3:60582:38590:133794,C=CC[C@H](C(=O)NC1C2CCCC1COC2)n1cc(-c2cc(F)cc(F)c2)nn1,HPXPJIKCJMGTJX-LDOBDJHISA-N
rxn:3:50803:32195:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1,KDWYWSIEZYZQMQ-UHFFFAOYSA-N
rxn:3:60338:11968:130506,C[C@@H](c1ccc2c(c1NC(=O)c1ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c1)CC2)C1CC1,IDSYOHXLNJNCKN-OAHLLOKOSA-N
rxn:3:60338:12191:140625,O=C(NCc1cccc2c1CCC2)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,VIGPXHOGEQQROB-PZJWPPBQSA-N
rxn:3:60338:2123:95941,O=C(NC1CCc2ccc3c(c21)CCO3)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,YGEXBKVDUWEATJ-UHFFFAOYSA-N
rxn:3:60338:709:134396,CC=Cc1cn(-c2cc(C(=O)N[C@@H](c3ccc4c(c3)OCO4)C3CCCC3)ccc2C(F)(F)F)nn1,QCKFIPQRURIGMI-XMMPIXPASA-N
rxn:3:60638:3205:91742,Cc1cc(-n2cc(CC3CC(F)(F)C3)nn2)ccc1C(=O)N[C@H](C)Cc1ccccc1,GIWHVPIIUVALGV-QGZVFWFLSA-N
rxn:3:50803:8716:111174,COc1ccc(CC(C)(C)CNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)cc1,RHEVHSCFLSQEMB-UHFFFAOYSA-N
rxn:3:60340:23206:131980,Cc1cc(C(=O)NCC2(c3ccccc3C)CC2)ccc1-n1cc(-c2ncn(C)n2)nn1,VGOJDJMOLBCUKU-UHFFFAOYSA-N
rxn:3:60338:32083:116434,C=C1CC(c2cn(-c3cc(C(=O)N[C@@H](c4ccc(OC)cc4C)C(C)CC)ccc3C(F)(F)F)nn2)C1,RKKGWRHMCAXNPB-XJCVEMOTSA-N
rxn:3:60338:927:86616,COc1ccc(C(C)(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)C2CCCC2)cc1,ZTHLXPKLOPAFLB-UHFFFAOYSA-N
rxn:3:60338:709:69103,CC=Cc1cn(-c2cc(C(=O)NC3(C4CC5CCC4C5)CC3)ccc2C(F)(F)F)nn1,XKTBDAOGLVFNJB-UHFFFAOYSA-N
rxn:3:60582:1683:134878,C=CC[C@H](C(=O)NCC(C)C1CC1)n1cc(C=Cc2ccccc2)nn1,RPVCUZWPHPZCIT-OTOKDRCRSA-N
rxn:3:60338:6155:110750,CCC(C)(C)C(Cc1ccc(C)cc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,GEXKORZOFTZHCB-UHFFFAOYSA-N
rxn:3:60580:2607:99519,C=CC[C@@H](C(=O)NC(C)C1CC12CC2)n1cc(-c2cccc(C=C)c2)nn1,QYEVMBXRAHJNCR-UPQHMETBSA-N
rxn:3:50803:6494:131980,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(-c4cnn(CC#N)c4)nn3)cc2)CC1,OICXVSIFVIPMKH-UHFFFAOYSA-N
rxn:3:60638:2582:131980,Cc1cc(-n2cc(C3(CF)CC3)nn2)ccc1C(=O)NCC1(c2ccccc2C)CC1,GNRIRUTUSXGIFS-UHFFFAOYSA-N
rxn:3:60338:32083:126977,C=C1CC(c2cn(-c3cc(C(=O)N[C@H](c4ccc(OC)cc4C)C(C)CC)ccc3C(F)(F)F)nn2)C1,RKKGWRHMCAXNPB-KKFPZRRJSA-N
rxn:3:60338:12191:132607,COc1ccc(C(C)C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)cc1,PXEBULBOMINVOY-UAPWNPCVSA-N
rxn:3:60338:927:99914,CCOc1cccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)C(C)(C)C)c1,OOEYLPCNORDWQH-UHFFFAOYSA-N
rxn:3:59820:2092:126816,Cc1cccc(C)c1C(NC(=O)c1cc(-n2cc(C(C)C3CC3)nn2)cc(C(F)(F)F)c1)C(C)C,QACXBRGHWOAHIH-UHFFFAOYSA-N
rxn:3:60338:8803:91016,C=CCCc1cn(-c2cc(C(=O)NCC3(C)Cc4ccccc43)ccc2C(F)(F)F)nn1,LYXOHDLABZZXTQ-UHFFFAOYSA-N
rxn:3:50803:39714:113224,CC(NC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)C1Cc2ccccc2C1,LDMXXHJRLQXCDS-UHFFFAOYSA-N
rxn:3:60338:2092:101572,CCc1ccc(C)c(CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C(C)C3CC3)nn2)c1,PJRRCPFAYCKVDP-UHFFFAOYSA-N
rxn:3:60338:709:96588,CC=Cc1cn(-c2cc(C(=O)N[C@@H]3CCCc4c3ccc(C)c4C)ccc2C(F)(F)F)nn1,BYYJSGBVVMYRCK-JOCHJYFZSA-N
rxn:3:60580:881:74372,C=CC[C@@H](C(=O)NC1(CCC)CC1)n1cc(-c2cc(C)cc(F)c2)nn1,WBFLLRARXFIILO-SFHVURJKSA-N
rxn:3:60338:927:119008,CCOc1cccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)C2CCCC2)c1,KJUQIAJQNOTEIG-UHFFFAOYSA-N
rxn:3:60338:12191:87802,O=C(NC(Cc1ccccc1)C1CCCC1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,FTJJGABUUDEQSH-AZIDCLHTSA-N
rxn:3:60338:709:72931,CC=Cc1cn(-c2cc(C(=O)NC(C)C(C)C(C)C)ccc2C(F)(F)F)nn1,IFXBYWUUYHHGKY-UHFFFAOYSA-N
rxn:3:49156:38333:136556,COCC(C(=O)NC1(C(C)C2CC2)CC1)n1cc(-c2cccc(F)c2)nn1,KRJBCJVWSOKEEP-UHFFFAOYSA-N
rxn:3:50803:6373:139442,Cc1cc(-c2cn(-c3ccc(C(=O)NCC(F)(F)c4ccc(C)c(C)c4)cc3)nn2)n2ncnc2n1,CXHMDHWNMJXQFR-UHFFFAOYSA-N
rxn:3:50803:28725:124328,Cc1ccccc1C1CC1CNC(=O)c1ccc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)cc1,MIUPUEVLQGCHAA-JKDIRMJQSA-N
rxn:3:60638:12191:91016,Cc1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)ccc1C(=O)NCC1(C)Cc2ccccc21,UFSFKGCXHBPIKI-IZEQZHGBSA-N
rxn:3:59820:15533:142033,CONC(=O)c1cc(-n2cc(-c3cn(C4CCCC4)nc3CC(C)C)nn2)cc(C(F)(F)F)c1,SGUSWZXQNRMPCC-UHFFFAOYSA-N
rxn:3:50803:12191:110741,CCC1(NC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)CC1c1ccccc1,LHYWRINDOLNKLZ-SSGNBPMWSA-N
rxn:3:62819:9154:137347,Cc1c2cccn2cc[n+]1Cc1cn(Cc2ccc(C(=O)NOCC3CC3(F)F)cn2)nn1,WXQYALOVDBWEEF-UHFFFAOYSA-O
rxn:3:49156:28656:105047,COCC(C(=O)NC1(C2CC2C)CC1)n1cc(-c2cc(F)ccc2C(F)F)nn1,XHKBUHVXHPBJQN-UHFFFAOYSA-N
rxn:3:50803:2123:156006,O=C(Nc1cccc(Cc2ccc3c(c2)CCO3)c1)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,JHVRKVGYTDBKHB-UHFFFAOYSA-N
rxn:3:50803:2998:136285,C[C@@]1(CNC(=O)c2ccc(-n3cc(Cc4cc(F)cc(F)c4)nn3)cc2)C[C@H]1c1ccccc1,LWBSAANPZOMOIO-BDYUSTAISA-N
rxn:3:50803:12191:99557,COc1ccc(C(C)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)cc1,BOUICGKHTIZIAH-APFNHRKESA-N
rxn:3:60338:1728:130506,C[C@@H](c1ccc2c(c1NC(=O)c1ccc(C(F)(F)F)c(-n3cc(C4CC(F)(F)C4)nn3)c1)CC2)C1CC1,YXECIHLJRFZUEE-CQSZACIVSA-N
rxn:3:60338:32622:97673,O=C(NCC(F)(F)c1ccc2occc2c1)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1,ZNCXSBSGYNPDCZ-INIZCTEOSA-N
rxn:3:50803:32083:108340,C=C1CC(c2cn(-c3ccc(C(=O)NCC(C)c4cccc5ccccc45)cc3)nn2)C1,DWUACVUOESQLTB-UHFFFAOYSA-N
rxn:3:50803:7626:131091,CC(NC(=O)c1ccc(-n2cc(-c3cc(C#N)ccc3F)nn2)cc1)C1(c2ccccc2)CCC1,CRYVZDXBNBVULO-UHFFFAOYSA-N
rxn:3:60338:6155:116813,COc1ccc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c1,ZSAOHPQDESBPBL-UHFFFAOYSA-N
rxn:3:59820:39087:69960,CC(C)C[C@H](NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)c1cccc2c1OCO2,XBTINVPWNGTXSB-FQEVSTJZSA-N
rxn:3:60580:9305:135812,C=CC[C@@H](C(=O)NC1CCCCc2ccccc21)n1cc(-c2cc(F)ccc2F)nn1,PVVLSAHRYHTXPW-YANBTOMASA-N
rxn:3:60338:6155:130506,C[C@@H](c1ccc2c(c1NC(=O)c1ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c1)CC2)C1CC1,LNJARMLRBZWYIH-CYBMUJFWSA-N
rxn:3:50803:3205:89998,Cc1cccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)c1C,AICUVKUYBJQGII-UHFFFAOYSA-N
rxn:3:50658:17876:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4nccn4C4CCCC4)nn3)C2(F)F)c(F)c1,KYTYGSXNMUKFER-UHFFFAOYSA-N
rxn:3:59820:11968:93084,CCC[C@@H](NC(=O)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,AMGYITOONAUREE-OAQYLSRUSA-N
rxn:3:60338:31361:81174,Cc1ccc(C)c(CC(CC2CC2)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C#N)C4)nn3)c2)c1,MVNKVXRTIMEQQL-UHFFFAOYSA-N
rxn:3:50803:8716:131704,CC1(C)CCCCC1CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,VELITUXGGQPMNH-UHFFFAOYSA-N
rxn:3:59820:17585:142033,CCCn1nc(-c2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)cc1C(C)C,AKEFBNGOOUITEG-UHFFFAOYSA-N
rxn:3:50803:6549:76022,COc1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,SXTMKSREJUMVBQ-QFIPXVFZSA-N
rxn:3:60338:32622:67428,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC(F)(F)C3)nn2)c1)C1CC1c1ccccc1,KFZDFSSPTAYNBK-RNBNBKNQSA-N
rxn:3:50803:32195:139505,CCC(CNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1)c1ccccc1C,UKHLLIBAOFDADY-UHFFFAOYSA-N
rxn:3:60338:7343:85583,N#Cc1cccc(-c2cn(-c3cc(C(=O)NC4(C5Cc6ccccc6C5)CC4)ccc3C(F)(F)F)nn2)c1F,ZLTBEKRGICCAKD-UHFFFAOYSA-N
rxn:3:59820:17575:88237,CCc1cc(-c2cn(-c3cc(C(=O)NOC4CC4)cc(C(F)(F)F)c3)nn2)nn1CC(C)(C)C,YERRJLJKIDOFLH-UHFFFAOYSA-N
rxn:3:50803:3846:75584,COc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)c1,JEYZIXYXCVWJCM-UHFFFAOYSA-N
rxn:3:60338:808:91850,Cc1ccc(C(C)(F)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCF)nn3)c2)cc1,LKCVUFZLIYNZOR-UHFFFAOYSA-N
rxn:3:60338:6155:90686,Cn1nnc(-c2cn(-c3cc(C(=O)NCC4CCCCC4C(C)(C)C)ccc3C(F)(F)F)nn2)n1,UFKFYRGTJRRQBJ-UHFFFAOYSA-N
rxn:3:60338:1332:101572,CCc1ccc(C)c(CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cnc(C)nc3)nn2)c1,NZDOSMKIBBHWQJ-UHFFFAOYSA-N
rxn:3:59823:2758:86939,CC(C)(C)C(C)(F)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)c(C(F)(F)F)c1,HXOMYAOZDXNSRU-UHFFFAOYSA-N
rxn:3:50803:3205:136430,CC(c1ccccc1)C1(NC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)CC1,LDZMCTRSJFOZOO-UHFFFAOYSA-N
rxn:3:60582:28655:85212,C=CC[C@H](C(=O)NC1CC(C)OC1C)n1cc(-c2cc(C(F)F)ccc2F)nn1,PYBKOAZRHVRPIR-FGVFCYBLSA-N
rxn:3:60338:32416:93416,CC(F)CC(C)(C)C(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,LXECKIWVWFLNAA-UHFFFAOYSA-N
rxn:3:59820:18863:130107,Cc1cnn(Cc2cn(-c3cc(C(=O)NCC4CC4F)cc(C(F)(F)F)c3)nn2)c1,UDBWYDODULNYJT-UHFFFAOYSA-N
rxn:3:50803:2758:131704,CC1(C)CCCCC1CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,ULCXMSWIOLCUMM-UHFFFAOYSA-N
rxn:3:47746:2648:125245,CCCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C(C)(C)C4CCCC4)nn3)c(F)cc2c1=O,PQFLVUUIGVHEAQ-UHFFFAOYSA-N
rxn:3:43541:11759:142033,CCN1CCCC1c1cn(CC#Cc2ccc(C(=O)NOC)cc2C(F)(F)F)nn1,FMRSEXKWAUJMCI-UHFFFAOYSA-N
rxn:3:60338:709:84521,CC=Cc1cn(-c2cc(C(=O)N[C@@H](c3ccc(C)cc3C)C3CCCC3)ccc2C(F)(F)F)nn1,NFOAPPKJEPCMHA-RUZDIDTESA-N
rxn:3:59820:11968:67069,CC(C)C[C@H](NC(=O)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1)c1ccoc1,VZRSNNKELKGKTO-NRFANRHFSA-N
rxn:3:60340:23188:70803,CCOc1cc(C)c(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)c(C)c2)c(C)c1,VNQKOUXZCDSWDS-UHFFFAOYSA-N
rxn:3:50803:23188:85583,N#CC1(Cc2cn(-c3ccc(C(=O)NC4(C5Cc6ccccc6C5)CC4)cc3)nn2)CC(F)(F)C1,LZDCCRGWRUBTRB-UHFFFAOYSA-N
rxn:3:60580:4287:124889,C=CC[C@@H](C(=O)NC1CC1(C)c1ccccc1C)n1cc(-c2cc(F)cc(F)c2F)nn1,RNBKGINGGUCIDD-MFMCRYCZSA-N
rxn:3:50803:6549:95071,Cc1c(CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)cccc1C1CC1,XUYCIKNXCZDUSD-UHFFFAOYSA-N
rxn:3:60338:32195:117621,COc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cc(F)cnc4F)nn3)c2)cc1OC,UTZHVICSDDCRJZ-UHFFFAOYSA-N
rxn:3:59820:2092:69103,CC(c1cn(-c2cc(C(=O)NC3(C4CC5CCC4C5)CC3)cc(C(F)(F)F)c2)nn1)C1CC1,XLBIONQQHIYLMI-UHFFFAOYSA-N
rxn:5:194946:228160:226135,CCOc1cccc(F)c1-c1cccc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,HVJZUMLAEBDIQO-UHFFFAOYSA-N
rxn:5:178712:223456:227402,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C(C)(C)C)c1,GIPAJSQSTLBOQJ-UHFFFAOYSA-N
rxn:5:195464:227997:223456,Cc1cc(-c2ccc(=O)[nH]n2)c(C#N)c(-c2cc(C3CC3)ccc2F)c1,SVRKJDPWULYWFS-UHFFFAOYSA-N
rxn:5:194934:228840:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)ccc(F)c1C,RZRFSZORECRYSD-UHFFFAOYSA-N
rxn:5:198685:228541:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2c(c1)COC2,LANBNGLILTVUHU-UHFFFAOYSA-N
rxn:5:195923:223456:228018,O=c1ccc(-c2cc(-c3cc(F)cc(C4CC4)c3)c(-c3ccco3)cn2)n[nH]1,VTFTZVWBMJIABY-UHFFFAOYSA-N
rxn:5:198241:223456:228207,Cc1cc(-c2ccc(=O)[nH]n2)nc(-c2cc(C3CC3)cnc2F)c1,LRHLDVPYIPVEEH-UHFFFAOYSA-N
rxn:5:198913:225454:223456,Cc1cc2c(-c3ccc(C4=CCN(C)CC4)cc3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,CTRKOJMHZHTURX-UHFFFAOYSA-N
rxn:5:199056:223248:227034,Cc1cc(-c2c(C#N)cccc2C2CC2)c2cccc(-c3cnc4[nH]c(=O)ccc4c3)c2n1,UFLKRYICJFHMDW-UHFFFAOYSA-N
rxn:5:195924:223456:223319,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc2cn[nH]c12,XWGHNPSPWMRTAE-UHFFFAOYSA-N
rxn:5:196788:228133:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc(F)c(CC#N)c1,BIHITJBSADATIW-UHFFFAOYSA-N
rxn:5:198670:227947:223365,Cc1cc(C#N)cc(C)c1-c1cncc2c(-c3cc4[nH]ncc4cc3F)cccc12,UEFQKTOAAKNDEU-UHFFFAOYSA-N
rxn:5:194934:227949:223315,C#Cc1nc(-c2c(C)ccc3[nH]ncc23)ccc1-c1cc(C)c(C#N)c(C)c1,UYNMYYRKCVHUOO-UHFFFAOYSA-N
rxn:5:194934:223349:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1C(=O)NC2,AKIONQLEQWYQLG-UHFFFAOYSA-N
rxn:5:196333:223456:223452,Cc1n[nH]c(C)c1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,GIFQQTVLBRLFBR-UHFFFAOYSA-N
rxn:5:178711:223456:228234,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1c(C2CC2)ccnc1F,RNRDMIOVQHOCLK-UHFFFAOYSA-N
rxn:5:182891:223380:227036,N#Cc1ccc(C2CC2)cc1C1CCc2c(-c3ccc4oc(=O)[nH]c4c3)cccc21,LXLRPXQFOIEWRF-UHFFFAOYSA-N
rxn:5:178712:223369:227988,C#CCc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1cccc(C2CC2)c1F,DLDAXVMJLWTNLE-UHFFFAOYSA-N
rxn:5:199076:227459:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cc4c(cnn4C)cc3F)c2c1,MRHNOPUTUQYXSZ-UHFFFAOYSA-N
rxn:5:182891:223343:227361,COc1cc(C2CCc3c(-c4ccc5c(c4)NC(=O)C5)cccc32)c(OC)cc1C,ZEYPQXFWQZFDIQ-UHFFFAOYSA-N
rxn:5:198913:223004:223456,Cc1cc2c(-c3ccc(C4CCNCC4)c(F)c3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,ITSMRFFWTHBTEL-UHFFFAOYSA-N
rxn:5:192084:223456:227283,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2(C#N)CC2)cc(C2CC2)n1,JKSJUNOOMWQGIM-UHFFFAOYSA-N
rxn:5:182643:227074:223248,CCOc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc2occc12,UYCSZYKSSYSFHB-UHFFFAOYSA-N
rxn:5:181582:223456:225857,CCc1cc(-c2ccc(=O)[nH]n2)cc(C)c1-c1cc(F)cc(-n2ccc(C)n2)c1,LCVCNFXLOYZRKB-UHFFFAOYSA-N
rxn:5:198225:223456:226434,Cc1cc(-c2ccc(=O)[nH]n2)cnc1-c1cc(F)cc(-n2cccc2)c1,RLKNCTPBWHRQKI-UHFFFAOYSA-N
rxn:5:199055:227953:223456,Cc1cc(N(C)C)ccc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,JHGXDYMEHKAQNK-UHFFFAOYSA-N
rxn:5:179537:227035:223456,CCOc1cc(C)c(-c2cc(C#N)cc(C3CC3)c2)cc1-c1ccc(=O)[nH]n1,BFSJJDNUFUGRDJ-UHFFFAOYSA-N
rxn:5:196873:223248:226826,Cc1cc(-c2cc(N3CCOCC3)ccc2-c2cnc3[nH]c(=O)ccc3c2)c(F)c(C(F)(F)F)c1,DNFHRWHHFOYPSV-UHFFFAOYSA-N
rxn:5:197761:223456:223245,COc1c(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)ccc2[nH]ncc12,VJLNIQRGIGHBGV-UHFFFAOYSA-N
rxn:5:182891:223347:227036,N#Cc1ccc(C2CC2)cc1C1CCc2c(-c3cccc4c3CNC4=O)cccc21,IYSQNZYRKYWZER-UHFFFAOYSA-N
rxn:5:195525:225819:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C(F)(F)F)ccc1C1CC1,GTHDXTBVGBYDQE-UHFFFAOYSA-N
rxn:5:182653:223335:223324,Cc1cc(-c2cccc3c(-c4c(F)ccc5[nH]ccc45)coc23)cc2[nH]ncc12,GJPUMGWXZDPLHS-UHFFFAOYSA-N
rxn:5:182500:223311:229332,Cc1cc(-c2ccoc2)ccc1-c1cccc(C2CNC2)c1,JDUTZNKSGRWEFW-UHFFFAOYSA-N
rxn:5:181407:223456:228536,O=c1ccc(-c2ccc(-c3cccc4ccoc34)c(C3CC3)c2)n[nH]1,YIHILZFZQDNLHV-UHFFFAOYSA-N
rxn:5:199128:227046:223456,Cc1cc(OC(C)C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccc(C)nc23)c1,VDBBNQQEDXFGEQ-UHFFFAOYSA-N
rxn:5:181959:223456:227968,Cc1c(-c2ccc(-c3ccc(=O)[nH]n3)cc2)cccc1-c1cnccc1C1CCC1,RXJIKNZWTGBKMP-UHFFFAOYSA-N
rxn:5:195464:227896:226135,Cc1cc(-c2cc(C3CC3)c(C#N)cc2C)c(C#N)c(-c2ccccc2C=CC#N)c1,IGHDNTSSHNGUND-UHFFFAOYSA-N
rxn:5:194934:227952:223315,C#Cc1nc(-c2c(C)ccc3[nH]ncc23)ccc1-c1cc(C)c(C#N)cc1C,WEVUVKDALLOWNG-UHFFFAOYSA-N
rxn:5:191681:223456:226326,CCOc1cc(-c2cccc(C3(C#N)CC3)c2F)cnc1-c1ccc(=O)[nH]n1,FQYGZXJTUQFFTJ-UHFFFAOYSA-N
rxn:5:179404:223456:226923,COc1c(C(C)=O)cc(-c2cc(C)c(C3CC3)cc2C)cc1-c1ccc(=O)[nH]n1,FQXBQHLTMGBZQS-UHFFFAOYSA-N
rxn:5:179554:223456:226441,CCc1c(OC)cc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCCC2)cc1F,JWEMECRBTVZINK-UHFFFAOYSA-N
rxn:1:59912:1138,O=C(CCCCl)c1cn(Cc2cc(Br)cnc2Br)nn1,AQKPOZDGDLQICL-UHFFFAOYSA-N
rxn:1:45213:2755,CCCN1C(=O)C(Cl)=C(n2cc(CCc3ccc(OC)c(Br)c3)nn2)C1O,HXHUUIONNYDZDA-UHFFFAOYSA-N
rxn:1:51880:32499,Oc1cccc(C2CC2CCn2cc(-c3nccc(Br)c3Cl)nn2)c1O,KIBUVTYLEFWLGJ-UHFFFAOYSA-N
rxn:1:62688:39356,O=C(O)C1=NN(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C(=O)CC1,QQWJWMIYHVBIJS-UHFFFAOYSA-N
rxn:1:62054:38145,O=C(c1nn[nH]c1Cl)n1cc(-c2cc(I)ccc2Cl)nn1,ASFYUGJJGATOCD-UHFFFAOYSA-N
rxn:1:42053:5570,Cc1n[nH]c(N)c1C#CCn1cc(C(C)(C)Oc2ccccc2I)nn1,YBRDTEIRBPHLPU-UHFFFAOYSA-N
rxn:1:64956:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5cnc(I)cn5)C4)nn3)cc21,SBRGZIWHMCAWGD-UHFFFAOYSA-N
rxn:1:60111:31928,Nc1c(-c2cn(I)nn2)cncc1[N+](=O)[O-],DEQVQQJRGJEZED-UHFFFAOYSA-N
rxn:1:62305:5191,CCC(Cc1cn(-c2ccc(Br)nc2)nn1)c1cc(C)c(C)cc1Cl,LWRAEOKDLQIJDM-UHFFFAOYSA-N
rxn:1:59120:38145,Cc1ccc(O)c(CCCCn2cc(-c3cc(I)ccc3Cl)nn2)n1,IEUYGDXBQFCUSN-UHFFFAOYSA-N
rxn:1:59110:18725,Cc1cnc(-c2cn(CCCCc3nc(Br)ccc3O)nn2)cc1Br,BDHRDXGAMBGREB-UHFFFAOYSA-N
rxn:1:53562:3861,OCC1CCC1c1cn(Cc2ccc(Br)cc2I)nn1,UZKZDVJMBKRBPV-UHFFFAOYSA-N
rxn:1:53050:161,Nc1nc(Cl)c(C2CC2CCn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)cc1[N+](=O)[O-],SZGPNFZANPMBTE-UHFFFAOYSA-N
rxn:1:43626:17743,O=C1Nc2c(Br)cc(-c3cn(CC#Cc4cnc(Br)cn4)nn3)cc2C12CCCCC2,COYFGODKWWZYAQ-UHFFFAOYSA-N
rxn:1:41709:26401,O=C1CC(c2cn(CC=Cc3ccccc3I)nn2)CN1c1c(Cl)ccnc1Cl,KHVCQPRQRZPOQK-UHFFFAOYSA-N
rxn:1:64950:24280,CC(C)Oc1c(Br)cccc1-c1cn(CC2CC(=O)N(c3cc(Cl)c(I)cn3)C2)nn1,PGJQYXLSUVDVRS-UHFFFAOYSA-N
rxn:1:41718:38642,CC1(c2cn(-c3cc(Br)ccc3I)nn2)CCCCC1,HWTAUUNTLLZESE-UHFFFAOYSA-N
rxn:1:62587:1570,O=Cc1c(-n2cc(COc3c(I)cc(C=NO)cc3I)nn2)ccnc1Cl,QUVNRAUJSCLOLM-UHFFFAOYSA-N
rxn:1:47666:2788,C[Si](C)(C)c1ccc(C(O)C(O)Cn2cc(-c3cc(Br)cc(Br)c3O)nn2)cc1,NFSYQZGKBNAOQT-UHFFFAOYSA-N
rxn:1:41994:14514,COc1cccc(-c2cn(CC#Cc3ccc(O)nn3)nn2)c1OCC(C)C,QROQMIXZSMXKTA-UHFFFAOYSA-N
rxn:1:62530:23749,Cc1cc([C@@H](C)n2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)ccc1Br,KLAFIRXTDFAGAM-XPKDYRNWSA-N
rxn:1:63607:1570,N#CCCCn1cc(COc2c(I)cc(C=NO)cc2I)nn1,IAYKFFXITKQZPL-UHFFFAOYSA-N
rxn:1:41994:16574,Cc1ccc(-n2ncc(-c3cn(CC#Cc4ccc(O)nn4)nn3)c2C2CCC2)c(Cl)c1,SLFHXXCPBXSCNF-UHFFFAOYSA-N
rxn:1:42376:28417,CC(I)Cc1cn(CC#Cc2nc([N+](=O)[O-])c[nH]2)nn1,PZGKTSYUEWWYKL-UHFFFAOYSA-N
rxn:1:47367:173,Nc1ccc(-c2cn(CC(O)C(O)c3cc(Cl)cc(F)c3O)nn2)c(Cl)c1Cl,SQMUVZZESHAQPJ-UHFFFAOYSA-N
rxn:1:43689:5745,CCC(Oc1ccc(I)cc1)c1cn(CC#Cc2nc(Br)ccc2O)nn1,SJRLBRAVQWCMEK-UHFFFAOYSA-N
rxn:1:43730:27255,O=C(O)c1cccc(N2CC(c3cn(-c4ccc(Br)cc4I)nn3)CC2=O)n1,HMSABBAMHOOSSA-UHFFFAOYSA-N
rxn:1:41994:16338,CC(C)Cc1c(-c2cn(CC#Cc3ccc(O)nn3)nn2)cnn1-c1c(F)ccc(F)c1F,HCXZHWIPZGRCRY-UHFFFAOYSA-N
rxn:1:61813:5191,CCC(Cc1cn(-c2ncc(Br)cc2Cl)nn1)c1cc(C)c(C)cc1Cl,KIAHACOFWUSOJM-UHFFFAOYSA-N
rxn:1:51538:17167,CCCc1cc(I)nn1-c1ccc(-c2cn(CC(=O)Cl)nn2)cc1OC,LPVOBKCFVHXMLE-UHFFFAOYSA-N
rxn:1:53749:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCC4C(c5cc(O)nnc5O)C4(F)F)nn3)cc21,YKAKLRWNNMBOTD-UHFFFAOYSA-N
rxn:1:39929:23620,Cc1n[nH]c(N)c1C=CCn1cc(C(C)CCI)nn1,FGADIXLLYNMUTR-UHFFFAOYSA-N
rxn:1:42053:5580,Cc1n[nH]c(N)c1C#CCn1cc(C(C)(C)Oc2cccc(I)c2)nn1,FWPUHGNPZXWACS-UHFFFAOYSA-N
rxn:1:51538:22495,O=C(Cl)Cn1cc(-c2ccc(Cn3ncc(C4CCC4)c3I)cc2)nn1,NFHGXJPTOPESMM-UHFFFAOYSA-N
rxn:1:62054:24238,O=C(c1nn[nH]c1Cl)n1cc(-c2cc(Br)ccc2I)nn1,QBHKNVAQXASDQK-UHFFFAOYSA-N
rxn:1:42053:5741,CCC(Oc1ccccc1I)c1cn(CC#Cc2c(C)n[nH]c2N)nn1,QECGOFTVRDFBKL-UHFFFAOYSA-N
rxn:1:62688:11761,Ic1cc(I)c(I)c(-n2cc(C3CCCN3C3CCC3)nn2)c1,WZJZDBAGKBRCAP-UHFFFAOYSA-N
rxn:1:62688:23117,Brc1cccc2c(C3(c4cn(-c5cc(I)cc(I)c5I)nn4)CC3)c[nH]c12,MWNOCXXCBAMROD-UHFFFAOYSA-N
rxn:1:51009:22467,CC(C)c1cnn(Cc2ccc(-c3cn(-c4nc[nH]n4)nn3)cc2)c1I,JTCLKILSIXSBNV-UHFFFAOYSA-N
rxn:1:62688:11733,OC(CCc1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,USYVCHRTBUDLOW-UHFFFAOYSA-N
rxn:1:62688:12059,O=C1CCN(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C(=O)N1,SYFRQERHOQEQHB-UHFFFAOYSA-N
rxn:1:52879:2778,COc1cc(Br)ccc1-c1cn(CCC2CC2c2cccc(C(=O)O)c2N)nn1,FTWNTDAHBHNPON-UHFFFAOYSA-N
rxn:1:41907:32456,O=C(c1cn(-c2ccc(I)cc2Cl)nn1)C1CCCCC1,NDBDUKMWQXLRJI-UHFFFAOYSA-N
rxn:1:62688:5687,Oc1ccccc1OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CCCC1,XLQYTPQBLLPMFR-UHFFFAOYSA-N
rxn:1:52347:39921,Oc1ccc(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)c(F)c1F,HPKADKNYILKKCV-UHFFFAOYSA-N
rxn:1:64930:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ncc(C#N)c(N)n5)C4)nn3)cc21,KJXZGERZAHQCNN-UHFFFAOYSA-N
rxn:1:45483:270,Cc1n[nH]c(N)c1C=CCCn1cc(Cc2ccccc2I)nn1,QNURTGLJGJWYQP-UHFFFAOYSA-N
rxn:1:62895:1582,C[C@H](c1ccc(Br)cc1F)n1cc(C(N)C2CC2)nn1,BVHHACBWPKAKJH-ZSYIFEHUSA-N
rxn:1:41709:23748,BrCc1cn([C@H]2C[C@H](c3cn(CC=Cc4ccccc4I)nn3)C2)nn1,XCTZGWVNRYEPEC-KOMQPUFPSA-N
rxn:1:53562:23725,O=NN1CCC(c2cn(Cc3ccc(Br)cc3I)nn2)C1,FKBAYRYUOZVRDR-UHFFFAOYSA-N
rxn:1:63859:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5c(C)nc(Cl)nc5Cl)C4)nn3)cc21,BUEBAELVJCSRTP-UHFFFAOYSA-N
rxn:1:53079:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cccc5c4C(=O)OC5=O)nn3)cc21,IBLPIVZAHZVOAZ-UHFFFAOYSA-N
rxn:1:42187:6018,Cc1nc(Cl)ncc1C#CCn1cc(COc2ncccc2I)nn1,KHNMHRGYZYWKSA-UHFFFAOYSA-N
rxn:1:47492:32451,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cnc4cc(Br)ccc4c3Cl)nn2)cc1Cl,XGEBCTNFKPYMBW-UHFFFAOYSA-N
rxn:1:60111:23529,Nc1c(-c2cn(I)nn2)oc2ccc(Br)cc12,PBYNNZYORMFPRG-UHFFFAOYSA-N
rxn:1:51909:18685,Oc1cccc(Br)c1C1CC1CCn1cc(Cn2cc(I)c(C3CC3)n2)nn1,YAFMPOZXGUEHRJ-UHFFFAOYSA-N
rxn:1:55529:39278,CCC(N)c1cn(CC2CC2c2c(Cl)ccc(Cl)c2Cl)nn1,CEGYQIAGTPYETJ-UHFFFAOYSA-N
rxn:1:41850:24172,C[C@H]1CNC[C@@H]1c1cn(CC=Cc2c(Br)cncc2Br)nn1,UMSAEYKJZGLRPJ-JQWIXIFHSA-N
rxn:1:63976:2788,O=C(c1ncon1)n1cc(-c2cc(Br)cc(Br)c2O)nn1,FKHFQHXOSCDJHN-UHFFFAOYSA-N
rxn:1:63976:31526,O=C(c1ncon1)n1cc(-c2cc(I)cc(I)c2)nn1,KXPUELPEJWTVNH-UHFFFAOYSA-N
rxn:1:62070:1582,C[C@@H](c1ccc(Br)cc1F)n1cc(C(N)C2CC2)nn1,BVHHACBWPKAKJH-BVVIDWAXSA-N
rxn:1:63976:1674,O=C(c1ncon1)n1cc(-c2ccc(I)o2)nn1,SUDUXROHWMAZPL-UHFFFAOYSA-N
rxn:1:61806:1997,CC1(C)OB(c2ccc(Cn3cc(-c4cnc(Br)nc4)nn3)cc2)OC1(C)C,KRSQZWGUOFCIJX-UHFFFAOYSA-N
rxn:1:59847:22259,CCc1cnoc1-c1cn([C@@H]2CCCCC[C@H]2I)nn1,BXOMZQAHRYDYJU-DGCLKSJQSA-N
rxn:1:52712:39921,O=C(O)c1ccc(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)c(Cl)c1,MRGKXFGTUBGYBD-UHFFFAOYSA-N
rxn:1:43373:38145,CCCC(c1cnn[nH]1)n1cc(-c2cc(I)ccc2Cl)nn1,HISYYKOWNHCOIT-UHFFFAOYSA-N
rxn:1:59985:31313,O=c1ccc(-c2cn([C@@H]3CC[C@H]3I)nn2)n[nH]1,YAVQNEATOLSSCI-HZGVNTEJSA-N
rxn:1:59985:8639,NC1(c2cn([C@@H]3CC[C@H]3I)nn2)CC2(CCCC2)C1,HAJUFCVVSBDVOF-GHMZBOCLSA-N
rxn:1:47492:1670,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Cl)c3Cl)nn2)cc1Cl,DQDQXJYRMDFKIH-UHFFFAOYSA-N
rxn:1:56080:23620,CC(CCI)c1cn(CC2(CN)CC2)nn1,ZRTNGRSKLIZDAX-UHFFFAOYSA-N
rxn:1:58513:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc21,XAYCWCNACHPKPT-UHFFFAOYSA-N
rxn:1:59847:26396,O=C1CC(c2cn([C@@H]3CCCCC[C@H]3I)nn2)CN1c1c(Cl)cncc1I,AJYSFHWUXXYQFO-ZUZSALNQSA-N
rxn:1:47230:2914,Cc1cccc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)c1Cl,DLHTUFSZFLXSID-UHFFFAOYSA-N
rxn:1:53195:1674,Oc1c(C2CC2CCn2cc(-c3ccc(I)o3)nn2)cc(Cl)c2cccnc12,ISVKWCKZOXEPNZ-UHFFFAOYSA-N
rxn:1:62688:2340,O=C(O)c1cnccc1NCc1cn(-c2cc(I)cc(I)c2I)nn1,YBATVEWSBIUFKJ-UHFFFAOYSA-N
rxn:1:62559:26458,Cc1cc(-n2cc(C3CC(=O)N(c4ncc(Br)cc4O)C3)nn2)c2c(I)c[nH]c2n1,GCDLGCVRRFHECS-UHFFFAOYSA-N
rxn:1:42304:1227,CC1(C)CCC(O)(c2cn(CC#Cc3c(Cl)cncc3Cl)nn2)C1,RGWQMINHJIPLHQ-UHFFFAOYSA-N
rxn:1:49433:10865,O=c1c(Cl)cc(Cl)cn1Cc1cn(C2(CI)CNC2)nn1,BUQCSSQGLCIIOK-UHFFFAOYSA-N
rxn:2:82912:149417,CCCn1ccnc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4)cc32)c1=O,XXZHFBHHUXGWLF-UHFFFAOYSA-N
rxn:2:89356:100712,Cc1cc(C(C)Nc2cccnc2-c2nnnn2CC(C)C)cc(C)c1C,WVKPYUCQSQAHBT-UHFFFAOYSA-N
rxn:2:73954:171192,Cc1ccc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CCC3)c2ccccc12,RIZOWCBLDRSLAD-UHFFFAOYSA-N
rxn:2:81971:173066,Cc1[nH][nH]c(=O)c1NC1CCC(c2ccc(-c3cccc4cn[nH]c34)cc2)CC1,JWTYJNMUGNJYTB-UHFFFAOYSA-N
rxn:2:153842:166049,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(-n3c(C)ccc3C)c2)cc1,VSUDPNQUFHMELU-UHFFFAOYSA-N
rxn:2:111642:163343,CCc1nc(NC(C)c2ccc(OC)c(-c3cnc(N4CCCC4)nc3)c2)cc(=O)[nH]1,UITYCRZJMMNFFW-UHFFFAOYSA-N
rxn:2:92749:143109,CC(C)CC(Nc1nnn[nH]1)c1ccc2c(c1)nc(C1CC1)n2C,KYLZMSMABBJVDK-UHFFFAOYSA-N
rxn:2:138615:172809,CCCn1nnnc1NC(CC)c1ccc(-c2ccc3c(c2)CCCC3)cc1,BYEDJLZFQHKZFH-UHFFFAOYSA-N
rxn:2:70047:152428,CCc1c(C(C)C(C)C)n[nH]c1NC1c2c(ccc3ccccc23)CC1(C)F,LMQFGPHKLAAFHQ-UHFFFAOYSA-N
rxn:2:129172:158305,CCc1nnc2c(NC3CCOc4ccc(-c5c(C)cccc5C)cc43)c(C)ccn12,YOFXOZUNMJDFJE-UHFFFAOYSA-N
rxn:2:142362:122449,CCC(Nc1ccc(N2CCCc3ccccc32)c(C)c1)c1nnn[nH]1,WPCYXIJWUOYSMW-UHFFFAOYSA-N
rxn:2:167192:152083,CCc1ccc2oc(=O)c(C(C)Nc3cc(=O)[nH]n3Cc3ccc(OC)cc3OC)cc2c1,DNECQGVSVZQSAA-UHFFFAOYSA-N
rxn:2:69594:163807,Cc1c(-c2ccc3c(c2)C(Nc2ccc(C(C)C)n(C4CC4)c2=O)CCO3)ccc2c1cnn2C,WJDFHVWEMVJGCA-UHFFFAOYSA-N
rxn:2:120968:81380,CC(C)(C)C(Nc1cnn(Cc2ccccc2C2CC2)c1)c1cn[nH]c1,IVRGUUVRXQNCRX-UHFFFAOYSA-N
rxn:2:92233:169969,CCc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3cc(OC)c4cc[nH]c4c3)cc21,SCIONNQGWBZGID-UHFFFAOYSA-N
rxn:2:153842:89465,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(c3nccn3C)C2)cc1,BSKFINYNPPBSMI-UHFFFAOYSA-N
rxn:2:71006:169627,CC(CCc1ccc(-c2cccc3c2CCC3)cc1)Nn1cn[nH]c1=O,OUDBUEQQUPEDTF-UHFFFAOYSA-N
rxn:2:108599:105264,CCC(CC)c1nnc2c(NC(CC(C)C)c3ccccc3C(C)C)nccn12,DNNLXXCUSNRNOP-UHFFFAOYSA-N
rxn:2:124745:81380,Cc1ccccc1OCCc1cc(NC(c2cn[nH]c2)C(C)(C)C)on1,JUBHEHTVWMPFNO-UHFFFAOYSA-N
rxn:2:113908:81380,Cc1cccc2onc(NC(c3cn[nH]c3)C(C)(C)C)c12,PDOHOMGNYLHBKY-UHFFFAOYSA-N
rxn:2:122936:88598,Cc1c(C2CC3CCC2C3)n[nH]c1NC1CCCc2nn[nH]c21,POHTWZPKAKDLAM-UHFFFAOYSA-N
rxn:2:68063:143099,CCC(Nc1n[nH]c(=O)n1CC)c1cnc(N2CCc3ccccc3C2)cc1C,ZYYPYWAMQCVILY-UHFFFAOYSA-N
rxn:2:156874:144517,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1cc(-c2ccc3c(cnn3C)c2C)ccn1,KCHWEDDTXSDLMR-UHFFFAOYSA-N
rxn:2:130925:152063,CCOc1ncccc1-c1ccc2c(c1)C(Nc1c(C)ccn3c(C(C)C)nnc13)CCC2,SWBFPSNNRBFCAN-UHFFFAOYSA-N
rxn:2:111503:75223,CCC(CC)(NC1CCC(c2cc(C(C)C)ccc2C)CC1)c1nnn[nH]1,VFWSZXNRDZEJPC-UHFFFAOYSA-N
rxn:2:125298:71697,COc1cc2c(cc1C(Nc1cccn3c(C4CCC4)nnc13)C(C)C)OCC2,SUSSYFGWMAMUDU-UHFFFAOYSA-N
rxn:2:152878:165552,CCCn1c(=O)oc2cc(NC3CCCc4ccc(-c5ccc6nccn6n5)cc43)ccc21,OHXNSWRSKMPDIT-UHFFFAOYSA-N
rxn:2:81971:171570,Cc1[nH][nH]c(=O)c1NC1CCC(c2ccc(-c3ccc4c(c3)CCO4)cc2)CC1,NDYVUKYLKDVWMD-UHFFFAOYSA-N
rxn:2:86520:162005,CCCc1n[nH]c(=O)n1NC(C)c1ncc(-c2cc3cccc(OC)c3[nH]2)cc1OC,WCNJJFXJVHKEIX-UHFFFAOYSA-N
rxn:2:76493:160600,CCN1CCc2n[nH]c(NC3CCc4ccc(-c5c[nH]c6cnc(OC)cc56)cc43)c2C1,IYJUQIPSSRGYML-UHFFFAOYSA-N
rxn:2:97817:170991,CCC(C)c1[nH]nc(NC2CCCc3ccc(-c4cccc5c(C)[nH]nc45)cc32)c1C,UCYSIJIULLXKJT-UHFFFAOYSA-N
rxn:2:79824:104330,Cc1cc(-c2cc[nH]c2)ccc1C(C)Nc1cccn(CC2(C)CCC2)c1=O,NSXGIZKPQZLDEQ-UHFFFAOYSA-N
rxn:2:97817:169969,CCC(C)c1[nH]nc(NC2CCCc3ccc(-c4cc(OC)c5cc[nH]c5c4)cc32)c1C,HUOGMTJJRQVFQO-UHFFFAOYSA-N
rxn:2:125298:150171,c1cc(-c2ccc3c(c2)C(Nc2cccn4c(C5CCC5)nnc24)CC3)c2nccn2c1,HUFHRCMNSRMVCS-UHFFFAOYSA-N
rxn:2:83433:75223,Cc1ccc(C(C)C)cc1C1CCC(NC2(c3nnn[nH]3)CCOCC2)CC1,UFIVYNCDPLYJIJ-UHFFFAOYSA-N
rxn:2:93644:169627,CC(CCc1ccc(-c2cccc3c2CCC3)cc1)Nc1cn[nH]n1,LPPRQAJMHTUCDJ-UHFFFAOYSA-N
rxn:2:116808:83189,Cc1cccc2c1CCCCC2Nc1cccn(CC2CCC2)c1=O,VLZPLQOLVBSCAT-UHFFFAOYSA-N
rxn:2:138879:100837,Cc1nc2c(NC(C)c3cccc(-c4ccco4)c3C)n[nH]c(=O)n2n1,CYRJUVZOZFAOJO-UHFFFAOYSA-N
rxn:2:68063:132178,CCn1c(NC(c2cc(C)cc(C)c2)C2CC2)n[nH]c1=O,DMPBDBMKFPBINB-UHFFFAOYSA-N
rxn:2:133962:119459,Cc1ccccc1C(CC(C)(C)C)Nc1[nH]nc(CC(C)C(C)(C)C)c1C,RXWZICRJIDAVHO-UHFFFAOYSA-N
rxn:2:76489:171772,CCC(Nc1cc(-c2ccc(=O)[nH]n2)nn1C)c1cccc(-c2cccc3ccoc23)c1,PKJHYKUMFNWADV-UHFFFAOYSA-N
rxn:2:138879:171696,Cc1nc2c(NC(C)c3cc(-c4ccc(C(C)C)cc4)oc3C)n[nH]c(=O)n2n1,PMWMAZIVWOMHCA-UHFFFAOYSA-N
rxn:2:157098:126941,CC(Nc1ccc(Oc2cccc(C(C)(C)C)c2)cn1)c1c[nH]nn1,XLYHFAKYADBNDJ-UHFFFAOYSA-N
rxn:2:75319:169815,Cc1ccc2c(NC(C)c3ccc(-c4nnc(C)c5ccccc45)c(C)c3)cnnc2c1,OCFKTDFXLYHSGP-UHFFFAOYSA-N
rxn:2:130455:104330,Cc1cc(-c2cc[nH]c2)ccc1C(C)Nc1cccn(CC(C)(C)C)c1=O,WUIQOHYMPWAJFI-UHFFFAOYSA-N
rxn:2:153842:73061,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC(C(C)C)C2)cc1,KJMJBBFBGMECPZ-UHFFFAOYSA-N
rxn:2:146530:165770,COc1c(-c2ccc3[nH]ncc3c2)cccc1C(C)Nc1cc(=O)[nH]c(Cc2ccccc2)n1,DHNZKQINRWARSP-UHFFFAOYSA-N
rxn:2:147486:151566,COc1ccc(-n2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)n2)c(OC)c1,CDWLMQBPWDDVEF-UHFFFAOYSA-N
rxn:2:91526:171481,CCCCn1nnnc1NC(CC)c1ccc(-c2ccccc2OC2CC2)cc1,YHSVBWMVCNYHDX-UHFFFAOYSA-N
rxn:2:92749:74779,CCCCC(Nc1nnn[nH]1)c1cc(C)c(C)cc1C,GVKQQUYODONHNB-UHFFFAOYSA-N
rxn:2:74989:167117,CCCn1nnnc1-c1ncccc1NC1CC(c2cccc(-c3ccccc3)c2)C1,IDKGOYKLUBOLPL-UHFFFAOYSA-N
rxn:2:143829:160075,COc1cc(Cn2[nH]c(=O)cc2NC(C)c2c(C)cc(-c3cc[nH]c3)cc2C)ccc1C,IEGPBSUXPVHSOC-UHFFFAOYSA-N
rxn:2:135685:154719,CCn1nnnc1-c1ncccc1NC(C)c1ccccc1-c1ccc(OC)nc1,YWLPJOGKZHUURZ-UHFFFAOYSA-N
rxn:2:125845:168951,Cc1c(-c2cccc(OC3CC3)c2)cccc1C(C)Nc1n[nH]c(=O)c(=O)[nH]1,WDTNOFONIADLHZ-UHFFFAOYSA-N
rxn:2:136355:172608,Cc1ccc(-c2cccc3c2C(Nc2cccc(-c4ccc(=O)[nH]n4)c2)CC3)c(C)c1,PLFIZQHUHXPURP-UHFFFAOYSA-N
rxn:2:135685:134720,CCn1nnnc1-c1ncccc1NC(C)c1cccc2c1CCCN2CC1CC1,PTALBESGPCYBQB-UHFFFAOYSA-N
rxn:2:154579:167198,COc1ccc2c(NC(C)c3ccc(-c4ccc5c(=O)nc[nH]c5c4)c(C)c3)cc(=O)oc2c1,UNXNCKGWUXQMPF-UHFFFAOYSA-N
rxn:2:122936:102917,CCC(C)(C)C(Nc1[nH]nc(C2CC3CCC2C3)c1C)c1ccccc1OC,VRXHPUBZLIKBAS-UHFFFAOYSA-N
rxn:2:135685:140156,CCn1nnnc1-c1ncccc1NC(C)c1ccc2c(c1)C(C)(C)CCN2C,WVKSIBKESFHMMH-UHFFFAOYSA-N
rxn:2:113864:173093,Cc1ccc(-c2ccc3c(cnn3C)c2C)c(C(C)Nc2ccccc2-c2nnnn2C2CC2)c1,GNFOKZDTAHKVAX-UHFFFAOYSA-N
rxn:2:147486:167406,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2c[nH]c3cnccc23)cn1,XYHHJCKNNFGHKE-UHFFFAOYSA-N
rxn:2:130925:169417,CCn1ncc2cc(-c3ccc(C(C)Nc4c(C)ccn5c(C(C)C)nnc45)cc3C)ccc21,ZDCOXXKQNAOZAS-UHFFFAOYSA-N
rxn:2:133676:152556,Cc1c(-c2ccc3c(c2)C(Nc2nnn(C4CC4)c2C)CO3)ccc2[nH]ncc12,ZJOYZKZCGJMMQX-UHFFFAOYSA-N
rxn:2:91526:130381,CCCCn1nnnc1NC(C)c1cc(C)c2c(c1C)CCCCO2,FELXNZVZMGQOCD-UHFFFAOYSA-N
rxn:2:135685:147067,CCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2cn(C)nc2C)cc1OC,KBJUANMLWSRCAQ-UHFFFAOYSA-N
rxn:2:143189:171000,COc1cccc(-c2cc(C)c(C(C)Nc3nc4c(ncn4N=O)c(=O)[nH]3)c(C)c2)c1,QLGMEIQVEKMWIC-UHFFFAOYSA-N
rxn:2:136355:124989,COc1ccc(OC)c2c1C(C)CC2Nc1cccc(-c2ccc(=O)[nH]n2)c1,SEPZFLKVIBPRAJ-UHFFFAOYSA-N
rxn:2:79824:168881,Cc1ccc(C(Nc2cccn(CC3(C)CCC3)c2=O)c2c[nH]c3cccc(C)c23)o1,VOVBNXCGHFHFCI-UHFFFAOYSA-N
rxn:2:132356:165251,COc1cc(C)c(-c2ccc3c(c2)C(Nc2ncnc4c(C5CC5)c(C)nn24)CO3)c(C)c1,RNYUECYOAIODCS-UHFFFAOYSA-N
rxn:2:143627:142887,O=Nc1c(NC2CCc3cc(-c4ccc5[nH]c(=O)[nH]c5c4)ccc3C2)n(-c2ccccc2)c(=O)[nH]c1=O,LZIKHTMPCMQDMX-UHFFFAOYSA-N
rxn:2:104126:169205,CCn1c(C(C)C)ccc(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)c1=O,FSRYFMAEISZOLK-UHFFFAOYSA-N
rxn:2:87433:91754,COc1c(C(Nn2nnnc2C)C2CC2)cc(C)cc1C(C)(C)C,XITWCRQLSQUAHP-UHFFFAOYSA-N
rxn:2:147486:166275,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCCc2ccc(-c3cn4ncnc4cn3)cc21,ZCYYNHWILXFHQB-UHFFFAOYSA-N
rxn:4:176565:226336,COC(=O)Cc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c(Cl)c1,RHORXDJQASDSOR-UHFFFAOYSA-N
rxn:4:208320:226814,Cc1cc(-c2cnc(-c3ccco3)nc2Cl)c(Cl)nc1C#N,XKAPRCXGMHDWQK-UHFFFAOYSA-N
rxn:4:181870:225883,C[Si](C)(C)c1c(F)ccc(-c2cnc(C3CCOCC3)c(Cl)c2)c1Cl,LYEASKFHPFDUDN-UHFFFAOYSA-N
rxn:4:177177:228404,COC(=O)Cc1cc(C)c(-c2ccc(F)c(OC)c2Cl)cc1Cl,QCAFEHBKBKPTCE-UHFFFAOYSA-N
rxn:4:191694:227977,COc1cc(C)c(-c2ccc(CON)cc2Cl)cc1C,OUKQZJGNEUNNSA-UHFFFAOYSA-N
rxn:4:192082:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cnc(OC2COC2)c(Cl)c1,XUDRIXXTZOOMGR-UHFFFAOYSA-N
rxn:4:178282:228795,COc1cccc(Cl)c1-c1c(C)cc(OCC2(C)COC2)cc1C,ZJDJEEGMHVWUAB-UHFFFAOYSA-N
rxn:4:183613:227269,CCOc1cccc(OC)c1-c1c(C)cc(OCCCCC#N)cc1C,VYYMTBPGTGBPAK-UHFFFAOYSA-N
rxn:4:218450:224810,Cc1nc2c(Cl)[nH]cnc-2c1-c1cnc(N2CCCC2)c(C(F)(F)F)c1,JSKMEFKQGSZIGW-UHFFFAOYSA-N
rxn:4:178282:229038,Cc1ccc(Cl)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1,FUNJMPCSPSQRMV-UHFFFAOYSA-N
rxn:4:217406:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(C(F)(F)F)n3ncnc23)ccc1Cl,QUPJKURXGMZGBB-UHFFFAOYSA-N
rxn:4:191808:224302,COc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nc1C(F)(F)F,RNKQRPXNGBIIDW-UHFFFAOYSA-N
rxn:4:217406:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C(F)(F)F)n3ncnc23)c1F,AZNQXWGEDNLGTJ-UHFFFAOYSA-N
rxn:4:218439:228143,CCCc1ncc(-c2c(C)[nH]c3c(Cl)ncnc23)cc1Cl,NJHTXZHTEKLWDW-UHFFFAOYSA-N
rxn:4:178283:226311,CCCOc1ccc(C)c(F)c1-c1c(C)cc(OCC2CCOC2)cc1C,URJQMTBYVHSSQZ-UHFFFAOYSA-N
rxn:4:208456:227790,Cc1nc(F)c([N+](=O)[O-])cc1-c1ccc(Cl)nc1C(F)(F)F,COVVOAYXLHTIRU-UHFFFAOYSA-N
rxn:4:202847:225203,Cc1cc(C2CC2)c(C(F)(F)F)cc1-c1cccc(CC#N)c1C#N,XULHRQDMNKEIDT-UHFFFAOYSA-N
rxn:4:181870:226482,COCCOc1ncc(-c2ccc(F)c([Si](C)(C)C)c2Cl)cc1C,MQXUBIYJKNGWRW-UHFFFAOYSA-N
rxn:4:181870:225979,C[Si](C)(C)c1c(F)ccc(-c2cnc(N3CCOCC3)c(Cl)c2)c1Cl,AZDRDQZOTRHQFA-UHFFFAOYSA-N
rxn:4:198914:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(Cl)c2cc[nH]c2c1C,SXFCOHHCWPGSCU-UHFFFAOYSA-N
rxn:4:210086:225971,Cc1ccn(-c2cc(-c3cc(Cl)c4ccnc(C#N)c4c3)cnc2Cl)n1,CQBPXKJTGNELLZ-UHFFFAOYSA-N
rxn:4:181870:225975,C[Si](C)(C)c1c(F)ccc(-c2ccnc(N3CCOCC3)c2Cl)c1Cl,SFFZEQCCKSLRPA-UHFFFAOYSA-N
rxn:4:178282:228267,COc1c(C)ccc(F)c1-c1c(C)cc(OCC2(C)COC2)cc1C,FMIMRACQUZQFKW-UHFFFAOYSA-N
rxn:4:208147:228022,CC(C)c1ccc(Cl)cc1-c1c(Cl)cncc1[N+](=O)[O-],BVEFWVBWMANBHE-UHFFFAOYSA-N
rxn:4:178282:227841,Cc1cc(C)c(C)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1C,LQXHJYPAOFBUOZ-UHFFFAOYSA-N
rxn:4:181865:223281,C[Si](C)(C)c1ccc(-c2ccc(C3(O)COC3)nc2)c(Cl)c1F,KXKQWXSVGYEJIX-UHFFFAOYSA-N
rxn:4:181848:225883,C[Si](C)(C)c1cccc(-c2cnc(C3CCOCC3)c(Cl)c2)c1Cl,QSVCFWZJYNMATL-UHFFFAOYSA-N
rxn:4:204976:223919,CN(C(=O)c1ccc(-c2cc(C#N)n(C(F)F)c2)cc1Cl)C1CCCCC1,FNMCXOBTSIPJFP-UHFFFAOYSA-N
rxn:4:177177:228797,COC(=O)Cc1cc(C)c(-c2ccc(OC)c(Cl)c2)cc1Cl,VMJOTLJAHKPSDP-UHFFFAOYSA-N
rxn:4:178282:228788,COc1ccc(Cl)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,RXAUIDHBJTWHNW-UHFFFAOYSA-N
rxn:4:181870:226505,CC(C)COc1ncc(-c2ccc(F)c([Si](C)(C)C)c2Cl)cc1Cl,FTKCQHFDBXAPOQ-UHFFFAOYSA-N
rxn:4:178282:227074,CCOc1c(C)cc(C)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,RUFHALYGBJLAKW-UHFFFAOYSA-N
rxn:4:222107:228331,CCOc1nccc(-c2cccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C)c(F)c6)C(=O)C54)n3)c2)c1Cl,OAVLLALPNJJPSR-UHFFFAOYSA-N
rxn:4:183191:223922,CN(C(=O)c1cc(-c2ccc3c(c2)C(=O)C(F)(F)CCC3)ccc1Cl)C1CCCCC1,WZALJUQFAHHCJZ-UHFFFAOYSA-N
rxn:4:211535:223920,CN(C(=O)c1ccc(-c2cc(Cl)c3cncn3c2)c(Cl)c1)C1CCCCC1,BTQHKSUCNMPMJW-UHFFFAOYSA-N
rxn:4:202855:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(OCC(F)(F)F)ncn2)c1F,UPIFMBZNDVOZQV-UHFFFAOYSA-N
rxn:1:53562:11738,CC(CCO)c1cn(Cc2ccc(Br)cc2I)nn1,FSEFTIFFMUJKLI-UHFFFAOYSA-N
rxn:1:62688:12210,CCO[C@@H]1CN(C)C[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,QSTDUQOCYJFJDW-QMTHXVAHSA-N
rxn:1:58004:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4c[nH]c5ncnc(N)c45)nn3)cc21,ZQMYIZQNAQWAFG-UHFFFAOYSA-N
rxn:1:41994:28903,Oc1ccc(C#CCn2cc(-c3ccccc3C3CC3CBr)nn2)nn1,ZACDJPFTBFTGOC-UHFFFAOYSA-N
rxn:1:47230:2536,Cc1ccc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)cc1Cl,OZHMBMXCUPEEKD-UHFFFAOYSA-N
rxn:1:49437:31526,ICC1(n2cc(-c3cc(I)cc(I)c3)nn2)CCNCC1,IRZAYPSZVOIIRL-UHFFFAOYSA-N
rxn:1:59853:8624,C[C@@H]1CNC[C@@H]1n1cc(C2(n3cc(Br)cn3)CC2)nn1,SAHAQSUYEKRHHL-KOLCDFICSA-N
rxn:1:42654:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3ccccc3CBr)nn2)C1,LYYFPFDCCBZNQF-UHFFFAOYSA-N
rxn:1:48153:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cnc(Br)cn3)nn2)c(C)c1Br,LPQOKJKGMOIKPC-UHFFFAOYSA-N
rxn:1:60111:8693,C[Si](C)(CCCI)c1cn(I)nn1,DNROOAACHQLYTN-UHFFFAOYSA-N
rxn:1:61855:22699,CCc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4OC)nn3)c2)c(I)c1Br,ZJUWLNBZLWPGAT-GJZGRUSLSA-N
rxn:1:62688:6258,C=CCNc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncn1,BAMWITKSBNTTLU-UHFFFAOYSA-N
rxn:1:65609:27255,O=C(O)c1cccc(N2CC(c3cn(-c4c(Br)cc(Br)cc4Br)nn3)CC2=O)n1,KALRKWWJIRQEKB-UHFFFAOYSA-N
rxn:1:42376:347,O=[N+]([O-])c1c[nH]c(C#CCn2cc(Cc3cccc(I)c3)nn2)n1,FHVFGIOVJHPXGJ-UHFFFAOYSA-N
rxn:1:64436:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5cc(Cl)c(Br)cc5[N+](=O)[O-])C4)nn3)cc21,DPBDSZNHYIBWRW-UHFFFAOYSA-N
rxn:1:49432:23116,Brc1ccc2c(C3(c4cn(C5(CI)CCNC5)nn4)CC3)c[nH]c2c1,HMHUZOWQSDFVDA-UHFFFAOYSA-N
rxn:1:60677:17764,CCc1n[nH]cc1Cn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,JMSCCJXLPJEDAQ-UHFFFAOYSA-N
rxn:1:64574:2763,CC(O)Cn1cc(-c2cc(Cl)cc(Br)c2O)nn1,BUGBIKVXRSMICY-UHFFFAOYSA-N
rxn:1:42053:32211,Cc1n[nH]c(N)c1C#CCn1cc(C(C)(C)OCCCI)nn1,RFASBOZJAOELHK-UHFFFAOYSA-N
rxn:1:65438:23636,O[C@@H]1CCC[C@@H]1c1cn(Cc2ccc(I)c(Cl)c2)nn1,UODQTZTYZIQHKD-QMTHXVAHSA-N
rxn:1:41709:25686,Cc1nc(N2CC(c3cn(CC=Cc4ccccc4I)nn3)CC2=O)ncc1Br,DAGZTLXGRCGCQS-UHFFFAOYSA-N
rxn:1:42053:24238,Cc1n[nH]c(N)c1C#CCn1cc(-c2cc(Br)ccc2I)nn1,VPXCHPXWGARNTC-UHFFFAOYSA-N
rxn:1:42376:28128,O=[N+]([O-])c1c[nH]c(C#CCn2cc(-c3cc(Cl)c(F)c(Cl)c3)nn2)n1,WAMBJTYAYCAVFL-UHFFFAOYSA-N
rxn:1:59847:31525,CCc1ccncc1-c1cn([C@@H]2CCCCC[C@H]2I)nn1,MYKIDDZQQOTFSA-GDBMZVCRSA-N
rxn:1:57541:8700,CCn1cc(Br)c(-c2cn(CCCc3cnc(O)cc3C)nn2)n1,TUDNLLPGHXJHJQ-UHFFFAOYSA-N
rxn:1:41711:2479,O=CC1(Cc2cn(-c3ccc(I)cc3Br)nn2)CCOCC1,DANPWPKJTDEGNZ-UHFFFAOYSA-N
rxn:1:60111:25704,Cc1ncc(N2CC(c3cn(I)nn3)CC2=O)cn1,QSSNDBBYFVOPBN-UHFFFAOYSA-N
rxn:1:47230:2940,Cc1ccc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)c(Cl)c1,QCVONXVCPJNRSD-UHFFFAOYSA-N
rxn:1:41727:1582,NC(c1cn(CC=Cc2c(Br)cccc2Br)nn1)C1CC1,RHTRUGYHKNOIKM-UHFFFAOYSA-N
rxn:1:42053:3714,Cc1n[nH]c(N)c1C#CCn1cc(COc2cccc(I)c2)nn1,TWOSMERYHAZLIP-UHFFFAOYSA-N
rxn:1:60111:25708,Cc1nc(Cl)c(N2CC(c3cn(I)nn3)CC2=O)c(Cl)n1,FJXJYIAVPIQXBG-UHFFFAOYSA-N
rxn:1:42053:23620,Cc1n[nH]c(N)c1C#CCn1cc(C(C)CCI)nn1,VWQWYDQPDLJEQM-UHFFFAOYSA-N
rxn:1:62054:1598,C[Si](C)(C)OC(C#N)c1cn(C(=O)c2nn[nH]c2Cl)nn1,DXHSUKWLADIVSO-UHFFFAOYSA-N
rxn:1:47105:5190,CCCC(Cc1cn(CC(O)C(O)c2cc(N)ccc2Cl)nn1)c1cc(Cl)ccc1Cl,SBGDSIKQFDTQAD-UHFFFAOYSA-N
rxn:1:62688:122,Nc1c(Cl)ncnc1-c1cn(-c2cc(I)cc(I)c2I)nn1,KXBXXEZGAHYYBG-UHFFFAOYSA-N
rxn:1:62688:38288,OCC1(c2cn(-c3cc(I)cc(I)c3I)nn2)COC1,LYYBTIGRXUZDHU-UHFFFAOYSA-N
rxn:4:178282:228520,Cc1cc(C)c(-c2c(C)cc(OCC3(C)COC3)cc2C)cc1C,SNFRMGVIZHIAPU-UHFFFAOYSA-N
rxn:4:205313:228398,CCCc1cc(-c2c(Cl)ccc(OC)c2F)nc(Cl)n1,YBTUVVKHTCWNTF-UHFFFAOYSA-N
rxn:4:178282:228822,Cc1ccc(Cl)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1F,FYXBMSSBRCUANM-UHFFFAOYSA-N
rxn:4:181870:222947,C[Si](C)(C)c1c(F)ccc(-c2cnc(N3CCCC(O)C3)nc2Cl)c1Cl,QZVZPIMDLQJUHR-UHFFFAOYSA-N
rxn:4:208998:228398,COc1ccc(Cl)c(-c2cc(C3CCC3)nc(Cl)n2)c1F,KJFGFECWEPFSJJ-UHFFFAOYSA-N
rxn:4:181865:223324,Cc1cc(-c2ccc([Si](C)(C)C)c(F)c2Cl)cc2[nH]ncc12,VJSVWNVTHSKYHV-UHFFFAOYSA-N
rxn:4:181849:225883,C[Si](C)(C)c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)ccc1F,MNOMIZXUKZGYII-UHFFFAOYSA-N
rxn:4:195170:224833,O=[N+]([O-])c1c(F)ccc(Cl)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,YTMOHJPJLRBPPM-UHFFFAOYSA-N
rxn:4:191633:227527,CCOc1ccc(F)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)c1Cl,HSQOCKSUXOFSIK-UHFFFAOYSA-N
rxn:4:210030:224993,N#Cc1nccc2c(-c3ccc(Cn4ccccc4=O)cc3)ccc(Cl)c12,OFODBUZPSPHKRF-UHFFFAOYSA-N
rxn:4:177177:228786,COC(=O)Cc1cc(C)c(-c2cccc(OC)c2Cl)cc1Cl,NTGXIBBLQMZIGH-UHFFFAOYSA-N
rxn:4:191918:226043,CCc1cc(C#N)c(Cl)c(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1,CUSYEYDYXOOMJA-UHFFFAOYSA-N
rxn:4:209526:227110,Cc1cc(Cl)c(-c2ccc(C3COCCC3=O)nn2)cc1C1CC1,FFBOZACXUDLJLZ-UHFFFAOYSA-N
rxn:4:210207:227961,COc1cc(-c2ccc(C3CC3)nc2C)cc2n[nH]c(Cl)c12,SEINNJANFTVQPP-UHFFFAOYSA-N
rxn:4:191445:227676,COc1c(F)c(-c2ccc(OC(C)=O)cn2)cc(C)c1Cl,ANGQWACUSDSISF-UHFFFAOYSA-N
rxn:4:196761:226907,O=C1CCOC(c2ccc(-c3cccc4c3CCC43CC3)cn2)C1,LHSCCYVMKDXAAT-UHFFFAOYSA-N
rxn:4:181870:227302,Cc1cc(-c2ccc(F)c([Si](C)(C)C)c2Cl)cnc1OC(C)C,YHPHTQYTABKWGT-UHFFFAOYSA-N
rxn:4:191698:226340,CCOc1ncc(-c2cc(C#N)cc(C3CC3)c2Cl)cc1Cl,NQHLKVVXSXCPSG-UHFFFAOYSA-N
rxn:4:192521:227101,Cc1cc(OC2COC2)ncc1-c1cc(C)c(C2CC2)cc1Cl,LRKILCVXBVXFML-UHFFFAOYSA-N
rxn:4:181870:223281,C[Si](C)(C)c1c(F)ccc(-c2ccc(C3(O)COC3)nc2)c1Cl,BWCYAOXLGFNRHB-UHFFFAOYSA-N
rxn:4:178282:228446,COc1cc(F)cc(-c2c(C)cc(OCC3(C)COC3)cc2C)c1Cl,CPKBLEJDZUAIIB-UHFFFAOYSA-N
rxn:4:181870:225984,C[Si](C)(C)c1c(F)ccc(-c2cnc(Cl)c(N3CCOCC3)c2)c1Cl,NOAJSOLMGNFALV-UHFFFAOYSA-N
rxn:4:210559:223920,CN(C(=O)c1ccc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)c(Cl)c1)C1CCCCC1,JHTHGGDAXVMNLP-UHFFFAOYSA-N
rxn:4:220874:226336,Cn1c(-c2cc(C#N)c(C3CC3)cc2Cl)nc2ncc(Cl)c(C#N)c21,RLXSTXIBWIMMOA-UHFFFAOYSA-N
rxn:4:205313:228409,CCCc1cc(-c2c(F)ccc(OC)c2Cl)nc(Cl)n1,PZNQYVVSCVRXHM-UHFFFAOYSA-N
rxn:4:181865:223083,Cc1nc(N2CCC(O)C2)ncc1-c1ccc([Si](C)(C)C)c(F)c1Cl,XBHYBCSOMOWHIP-UHFFFAOYSA-N
rxn:4:211535:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)c3cncn3c2)ccc1Cl,CMEQPDNYROSNFB-UHFFFAOYSA-N
rxn:4:218144:227976,C[Si](C)(C)c1ccc(-c2cc(F)cc3nn[nH]c23)cc1,BVKQBLBWRPGIIX-UHFFFAOYSA-N
rxn:4:204345:225609,CCOC(=O)c1cnc2cc(-c3cccc(Oc4ccccn4)c3)cnc2c1Cl,SILQRKRVZIXUPK-UHFFFAOYSA-N
rxn:4:177177:228409,COC(=O)Cc1cc(C)c(-c2c(F)ccc(OC)c2Cl)cc1Cl,KZTRNMVGFCVYON-UHFFFAOYSA-N
rxn:4:187194:228249,COc1c(C)cc(-c2c(C)cc(OCCN3CCCC3=O)cc2C)cc1Cl,RVQKVEWKTNCAIK-UHFFFAOYSA-N
rxn:4:181870:225801,C[Si](C)(C)c1c(F)ccc(-c2ccnc(OC3CCCC3)c2Cl)c1Cl,QMJFINAQDCZFGL-UHFFFAOYSA-N
rxn:4:178282:228950,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(Cl)ccc(F)c1F,RPEOZLSHTWHYJK-UHFFFAOYSA-N
rxn:4:198863:226340,Cn1c(=O)oc2ccc(-c3cc(C#N)cc(C4CC4)c3Cl)cc21,ABGNOAHCIHQSKF-UHFFFAOYSA-N
rxn:4:178282:226923,Cc1cc(C2CC2)c(C)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,PFCAJODSZYCJIC-UHFFFAOYSA-N
rxn:4:211503:224648,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(Cl)c3cn[nH]c3c2)c(Cl)c1,SYNGMLVONWINDD-UHFFFAOYSA-N
rxn:4:210264:224988,O=[N+]([O-])c1cnc2cc(-c3ccc(C4CC4)cc3-n3ccnc3)ccc2c1Cl,HRARDZNZEJAEGN-UHFFFAOYSA-N
rxn:4:218077:224076,CC(C)(C)[Si](C)(C)n1ccc2cc(-c3ccc4c(Cl)n[nH]c4n3)ccc21,GCXLQZDAKWJUGC-UHFFFAOYSA-N
rxn:2:133969:168037,Cc1nn(C)c(C)c1-c1ccc2c(c1)C(Nc1ccn(C3CCCC3)c(=O)n1)CCC2,JBTGYOFPIAKRKR-UHFFFAOYSA-N
rxn:2:127982:81380,Cc1cccc2c1nc(NC(c1cn[nH]c1)C(C)(C)C)n2C,BQKDZCKVJNBXOY-UHFFFAOYSA-N
rxn:2:107105:108104,COc1cc(C)c(C)cc1C(Nc1cccn2c(C(C)(C)C)nnc12)C(C)(C)C,XNNORIJXXMHYSQ-UHFFFAOYSA-N
rxn:2:122047:83189,Cc1cccc2c1CCCCC2Nc1cccn(C2CC3(CCC3)C2)c1=O,YDEXQGXMTRILRA-UHFFFAOYSA-N
rxn:2:111394:81380,CCc1ccccc1C(C)n1cc(NC(c2cn[nH]c2)C(C)(C)C)cn1,DOQXXTYQNIHDSA-UHFFFAOYSA-N
rxn:2:72410:172155,CCC(C)(C)c1[nH]nc(NC2CCCc3ccc(-c4ccc(-c5cnco5)cc4)cc32)c1C,ZIECGLRLEFVSSY-UHFFFAOYSA-N
rxn:2:140661:143259,Cc1c(C(Nc2nccn3c(CC4CCCC4)nnc23)C(C)C)oc2ccccc12,NWTYQPYFVVMCCQ-UHFFFAOYSA-N
rxn:2:101075:147708,Cc1nc2ccc(-c3ccc4c(c3)C(Nc3ccn(C5CC5)c(=O)n3)CCC4)nc2[nH]1,WZPVAHZRLLVRFC-UHFFFAOYSA-N
rxn:2:74989:92273,CCCn1nnnc1-c1ncccc1NCC(CC)c1cccc2ccccc12,GKXNFNLOQVNBKB-UHFFFAOYSA-N
rxn:2:139097:153076,CCCn1ccc(NC2CCOc3ccc(-c4ccc(N(C)C)cc4)cc32)nc1=O,VSGJPQCARSKJHJ-UHFFFAOYSA-N
rxn:2:148549:125097,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC1c2cocc2CC1C,AXUDIOVDJIZOAJ-UHFFFAOYSA-N
rxn:2:74989:80956,CCCn1nnnc1-c1ncccc1NC(CC)c1ccccc1OCCC(C)(C)C,RCRIMWGOXNXICM-UHFFFAOYSA-N
rxn:2:70047:83311,CCc1c(C(C)C(C)C)n[nH]c1NC1CC(C)Cc2c(C)cccc21,BEJKFKSMLMCNDY-UHFFFAOYSA-N
rxn:2:107105:169750,Cc1c(-c2ccc3c(c2)C(Nc2cccn4c(C(C)(C)C)nnc24)CCC3)ccc2[nH]cnc12,VXMJGZQAIWTSCG-UHFFFAOYSA-N
rxn:2:94850:100613,CCc1c(C2CCCCCC2)n[nH]c1NC1CCc2ccc(C)c(C)c21,LEIBWCKMWZRLMB-UHFFFAOYSA-N
rxn:2:147486:143850,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)n1cc(-c2ccc3c(c2)C(=O)CCO3)cn1,MEFAKAFHXDASSI-UHFFFAOYSA-N
rxn:2:136355:164217,COCc1ccc(-c2cc3c(cc2OC)C(Nc2cccc(-c4ccc(=O)[nH]n4)c2)CC3)cc1,XOKTUHUOHCZYAW-UHFFFAOYSA-N
rxn:2:153842:80013,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccccc2OC2CCC2)cc1,DNLAVGUBPQGTCV-UHFFFAOYSA-N
rxn:2:157493:74304,c1ccc2c(c1)CCCCC2CNc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,ARRVOGFYVBALQF-UHFFFAOYSA-N
rxn:2:153842:172610,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc(-c3ccnc4[nH]ccc34)cc2)C(C)C)cc1,PGQKKBNJEXYOCJ-UHFFFAOYSA-N
rxn:2:75319:144383,Cc1ccc2c(NC(C)c3ccc(-c4cncc5[nH]ccc45)c(C)c3)cnnc2c1,HVLDRWYMJAXAMN-UHFFFAOYSA-N
rxn:2:87213:72369,CCc1c(C(C)CC)n[nH]c1NC(COC1CCCC1)c1ccc(C)c(C)c1,BJWGZRWUVDUBGZ-UHFFFAOYSA-N
rxn:2:75319:162917,COc1cnc2ccc(-c3ccc(C(C)Nc4cnnc5cc(C)ccc45)cc3C)cc2n1,CXSBHHSXCFSNAN-UHFFFAOYSA-N
rxn:2:111503:102146,CCC(CC)(NC1CCC(Cc2ccc(C)c(C)c2C)CC1)c1nnn[nH]1,FNTCEFZVDCQKPQ-UHFFFAOYSA-N
rxn:2:139097:164288,CCCn1ccc(NC2CCCc3ccc(-c4cccc(N(C)C)c4)cc32)nc1=O,CLVUJZPYPVBXIV-UHFFFAOYSA-N
rxn:2:157493:116873,C=C=Cc1cc2c(cc1OC)C(Nc1ccc3c(c1)-n1nnnc1C1(CCC1)O3)CC2,NIOGZWOFDLGDIZ-UHFFFAOYSA-N
rxn:2:83489:75223,Cc1ccc(C(C)C)cc1C1CCC(NC2(c3ccncn3)CCCCC2)CC1,UODOZCXPVGDRPS-UHFFFAOYSA-N
rxn:2:120911:75223,Cc1ccc(C(C)C)cc1C1CCC(NC2(c3nc(C4CC4)no3)CCOCC2)CC1,VGHWAUMNDFTSLN-UHFFFAOYSA-N
rxn:2:130455:167405,Cc1ccc(-c2cccc(N(C)C)c2)c(C(C)Nc2cccn(CC(C)(C)C)c2=O)c1,SJMSSRAADYYUFD-UHFFFAOYSA-N
rxn:2:135685:151582,CCn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3ccnc(C)c3C)cc21,BBABRQKVKIBUQC-UHFFFAOYSA-N
rxn:2:122936:133590,Cc1c(C2CC3CCC2C3)n[nH]c1NC1c2ccccc2CCC1C(C)C,SCMJAIIPYZDOIL-UHFFFAOYSA-N
rxn:2:91885:75223,Cc1ccc(C(C)C)cc1C1CCC(NC2(c3nn[nH]n3)CCCCCC2)CC1,CXRDUFXEWOQFBV-UHFFFAOYSA-N
rxn:2:137210:159359,Cc1cc(C)cc(-n2cc(C(C)Nc3n[nH]c(=O)c4[nH]ncc34)c(=O)cc2C)c1,OHSSMELMMZRKHD-UHFFFAOYSA-N
rxn:2:125488:143248,CCC(C)Cn1cccc(NC(C)c2nc3ccccc3n2C(C)CC)c1=O,YRQRVUBLRXZLOO-UHFFFAOYSA-N
rxn:2:74989:147605,CCCn1nnnc1-c1ncccc1NC(C)c1cccc(-c2cnoc2C)n1,DFJKOOJZCWGYCO-UHFFFAOYSA-N
rxn:2:72417:162913,CCn1nnnc1-c1ccncc1NC1c2ccccc2-c2ccc(-c3nccc4[nH]ncc34)cc21,DRNBOOBQCSMPMK-UHFFFAOYSA-N
rxn:2:73951:120084,CC(Nc1cn[nH]c(=O)c1)c1ccccc1C1CCC1,UTTMLPIASVSNJI-UHFFFAOYSA-N
rxn:2:79526:169433,CCc1nnc2c(NC3CCOc4ccc(-c5cccc6c5CCCC6)cc43)nccn12,LZPBJMSAKVNOTA-UHFFFAOYSA-N
rxn:5:194934:227037:223315,C#Cc1nc(-c2c(C)ccc3[nH]ncc23)ccc1-c1cc(C#N)ccc1C1CC1,RBERVRQWDFLLFC-UHFFFAOYSA-N
rxn:5:180879:223365:226134,C#Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1cc2[nH]ncc2cc1F,PAKJBIMINMAPNI-UHFFFAOYSA-N
rxn:5:196765:227690:223456,COc1cc([N+](=O)[O-])ccc1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)cc1C,FJFQTNKYDVSIGU-UHFFFAOYSA-N
rxn:5:182891:223380:226923,Cc1cc(C2CCc3c(-c4ccc5oc(=O)[nH]c5c4)cccc32)c(C)cc1C1CC1,PWLLTFVTZZLDIX-UHFFFAOYSA-N
rxn:5:182891:222416:227036,N#Cc1ccc(C2CC2)cc1C1CCc2c(-c3ccc4[nH]c(=O)[nH]c4c3)cccc21,MGFKDKDCQICSTD-UHFFFAOYSA-N
rxn:5:183061:227341:223456,CC(C)Oc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)c1F,XCJTWTCEFZXZGE-UHFFFAOYSA-N
rxn:5:180874:227915:223369,C#Cc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1ccc(OCC)c(C)c1,DHMNPJNZSAWRJZ-UHFFFAOYSA-N
rxn:5:181411:227049:223456,CCOc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2CC2)cc1C,MCCDMLGHLPNBLH-UHFFFAOYSA-N
rxn:5:199060:223248:227034,Cc1cc2c(-c3cnc4[nH]c(=O)ccc4c3)ccnc2cc1-c1c(C#N)cccc1C1CC1,PFERPWMAMHSCQG-UHFFFAOYSA-N
rxn:5:198621:223323:223315,Cc1cc2cn[nH]c2cc1-c1cccc2c(-c3c(C)ccc4[nH]ncc34)ccnc12,MSKUTQXMJQFWAA-UHFFFAOYSA-N
rxn:5:182635:223338:223319,Cc1cc(-c2ccc(-c3cc(F)cc4[nH]ccc34)c3ccoc23)cc2cn[nH]c12,RWFLDAUWTKAHJS-UHFFFAOYSA-N
rxn:5:196788:223346:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc2c(c1)CNC2=O,AZRGDZHLEXIUEQ-UHFFFAOYSA-N
rxn:5:198629:226434:223456,O=c1ccc(-c2ncc(-c3cc(F)cc(-n4cccc4)c3)c3ccccc23)n[nH]1,HIMFGSOPRLUFCG-UHFFFAOYSA-N
rxn:5:182653:223335:223314,Cc1c(-c2cccc3c(-c4c(F)ccc5[nH]ccc45)coc23)ccc2[nH]ncc12,BSLGPWOOOOOLHF-UHFFFAOYSA-N
rxn:5:192966:226952:223456,Cc1cc(Oc2ccc(-c3ccc(=O)[nH]n3)cc2)ncc1-c1ccc2cccnc2c1C,FPOPEKWTDOSERZ-UHFFFAOYSA-N
rxn:5:198672:223456:225982,O=c1ccc(-c2ccc3ccc(-c4cnc(N5CCOCC5)cc4F)cc3n2)n[nH]1,SKRQAIHLYLZRCA-UHFFFAOYSA-N
rxn:5:194936:223456:223296,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc2ccc(C)cc2[nH]1,QEGLLWGXGGRJLB-UHFFFAOYSA-N
rxn:5:195794:223324:223373,Cc1cc(-c2cc(-c3c(F)ccc4[nH]ncc34)c(C3CC3)cn2)cc2[nH]ncc12,XKONYJYLNKPEIW-UHFFFAOYSA-N
rxn:5:198657:227094:223456,O=c1ccc(-c2cccc3c(-c4cnccc4C4CCCC4)ccnc23)n[nH]1,MRMCVEMRLXLHGF-UHFFFAOYSA-N
rxn:5:180874:227935:223369,C#Cc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1ccc(OC)c(CC)c1,URDBDJUMYPGQPL-UHFFFAOYSA-N
rxn:5:196765:227931:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccccc1OC1CC1,KASJHHFNMLKXCS-UHFFFAOYSA-N
rxn:5:195528:223456:223336,CCc1cnc(-c2ccc(=O)[nH]n2)cc1-c1ccc2[nH]ccc2c1F,BTWOKHNQOVTUAD-UHFFFAOYSA-N
rxn:5:178712:223369:226326,C#CCc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1cccc(C2(C#N)CC2)c1F,QZIDXFJVZKLYSY-UHFFFAOYSA-N
rxn:5:178712:223315:223373,C#CCc1ccc(-c2c(C)ccc3[nH]ncc23)cc1-c1c(F)ccc2[nH]ncc12,ZGCVFVQILFTVFC-UHFFFAOYSA-N
rxn:5:195464:227835:223324,Cc1cc(-c2ccc(C)c(C3CC3)c2)c(C#N)c(-c2cc(C)c3cn[nH]c3c2)c1,PTVJLYBLNBIJJJ-UHFFFAOYSA-N
rxn:5:182636:223324:223338,Cc1cc(-c2ccc(-c3cc(F)cc4[nH]ccc34)c3ccoc23)cc2[nH]ncc12,NIIXWCPGKRRKJV-UHFFFAOYSA-N
rxn:5:179414:223248:227294,COC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cnc2OC(C)C)c1C,MGLWTOSPIADPGH-UHFFFAOYSA-N
rxn:5:194934:223112:223315,C#Cc1nc(-c2c(C)ccc3[nH]ncc23)ccc1-c1c(C(C)C)ccc2[nH]ncc12,ZESVKPJXJKSDBS-UHFFFAOYSA-N
rxn:5:191915:223456:227293,CC(C#N)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cncc(OC(C)(C)C)c1,PVFCZECPCBKELC-UHFFFAOYSA-N
rxn:5:198911:223248:226035,COc1ccc(C(F)(F)F)c(F)c1-c1cc2c(C)c[nH]c2cc1-c1cnc2[nH]c(=O)ccc2c1,YGQKWNKPVCZOCJ-UHFFFAOYSA-N
rxn:5:195464:228735:226135,COc1cncc(C)c1-c1cc(C)cc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,OYRPBPOXKYOWAU-UHFFFAOYSA-N
rxn:5:195525:226907:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cccc2c1CCC21CC1,NCGLVQQXOZHKEK-UHFFFAOYSA-N
rxn:5:183061:225934:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cnc(C(F)(F)F)c(C3CC3)c2)C1=O,DLDWAYNOYFCOHN-UHFFFAOYSA-N
rxn:5:197413:223248:227034,COc1cc2c(-c3cnc4[nH]c(=O)ccc4c3)ccnc2cc1-c1c(C#N)cccc1C1CC1,MXUUMGDISWRPKV-UHFFFAOYSA-N
rxn:5:191915:228683:227317,CCCc1ncc(-c2ccc(C(C)C#N)c(-c3ccnc(OC(C)(C)C)c3)c2)cn1,IGHKRUHOHLEKLP-UHFFFAOYSA-N
rxn:5:198621:223456:227036,N#Cc1ccc(C2CC2)cc1-c1ccnc2c(-c3ccc(=O)[nH]n3)cccc12,YEPDBKNONFUYPO-UHFFFAOYSA-N
rxn:5:195464:223459:226157,Cc1cc(-c2cncc(-c3ccccc3)c2)c(C#N)c(-c2[nH]ncc2C)c1,RHMCDENHFJKHBB-UHFFFAOYSA-N
rxn:5:199091:228007:223456,Cc1cc2c(-c3ccc(=O)[nH]n3)ccnc2cc1-c1cc(F)ccc1C1CC1,XJKNRSYOELXBMP-UHFFFAOYSA-N
rxn:5:182636:223335:223324,Cc1cc(-c2ccc(-c3c(F)ccc4[nH]ccc34)c3occc23)cc2[nH]ncc12,YJAWQEFXOJFLCN-UHFFFAOYSA-N
rxn:5:198418:223369:227993,COc1ccc(C)c(-c2noc3c(-c4cc(F)c5cn[nH]c5c4)cccc23)c1C,JWUMHVTZCWSOFE-UHFFFAOYSA-N
rxn:5:194934:227365:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)c(F)c(OCC)c1,GCRHPQXZHBCITA-UHFFFAOYSA-N
rxn:4:188408:227991,CC(C#N)Oc1ccc(-c2ccc(Cl)cc2C2CC2)cc1Cl,MYHLYZSYJYALLZ-UHFFFAOYSA-N
rxn:4:202857:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ncc(OCC(F)(F)F)cn2)c1F,VDCIABAHRHPZRP-UHFFFAOYSA-N
rxn:4:211887:226043,COc1c(F)cc(Cl)c(-c2cc(C)c3nc[nH]c3c2)c1[N+](=O)[O-],AWNFWITXIBKHSX-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:4:181870:226479,CCCCOc1nccc(-c2ccc(F)c([Si](C)(C)C)c2Cl)c1Cl,CLMBLVABLVKTMC-UHFFFAOYSA-N
rxn:4:194343:223922,CCn1c(=O)oc2cc(-c3ccc(Cl)c(C(=O)N(C)C4CCCCC4)c3)c(OC)cc21,QEPMCJOWQCTXCE-UHFFFAOYSA-N
rxn:4:196565:222400,CC(C)(C)c1cnc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1Cl,UVYFBVVHKRBKEZ-UHFFFAOYSA-N
rxn:4:218017:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3cn[nH]c3n2)c1F,HVQHNFLBRCXGPB-UHFFFAOYSA-N
rxn:4:181848:223106,C[Si](C)(C)c1cccc(-c2cnc(N3CCC(O)C3)nc2Cl)c1Cl,JLCINTLJYJMYID-UHFFFAOYSA-N
rxn:4:181870:227317,CC(C)(C)Oc1cc(-c2ccc(F)c([Si](C)(C)C)c2Cl)ccn1,YWKSPIUWFPEHSX-UHFFFAOYSA-N
rxn:4:215371:225283,CCC(C)c1cc(-c2cnc(C3(C(F)(F)F)N=N3)c(Cl)c2)cnc1C(F)(F)F,HRKIPIUPHMRBGD-UHFFFAOYSA-N
rxn:4:218409:222872,COc1cc(C(=O)NC2CC2)ccc1-c1nn(C)c2cc(Cl)cnc12,AMPJFRLTPBVPCX-UHFFFAOYSA-N
rxn:4:181870:222946,C[Si](C)(C)c1c(F)ccc(-c2cnc(N3CCCCC3O)nc2Cl)c1Cl,KZNVQZMZGWSBFO-UHFFFAOYSA-N
rxn:4:182025:223106,Cc1cc(-c2cnc(N3CCC(O)C3)nc2Cl)cc([Si](C)(C)C)c1F,MLXROKJZIQGUDA-UHFFFAOYSA-N
rxn:4:210668:226710,C[Si](C)(C)c1c(F)ccc(-c2cnc(N3CC4CC4C3)c(Cl)c2)c1F,IEEORZYDEMFBSV-UHFFFAOYSA-N
rxn:4:208448:226339,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(C#N)cc(Cl)c1C1CC1,YIVDFGZSONGNHT-UHFFFAOYSA-N
rxn:4:190649:223315,CCOC(=O)c1cnc2cc(-c3c(C)ccc4[nH]ncc34)ccc2c1Cl,NZXMJXKBBFCWHM-UHFFFAOYSA-N
rxn:4:177177:228438,COC(=O)Cc1cc(C)c(-c2cc(F)c(Cl)c(OC)c2)cc1Cl,IFKANKLMADMEGZ-UHFFFAOYSA-N
rxn:4:218144:224349,Fc1cc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)c2[nH]nnc2c1,AHNVKYSHNDTEIA-UHFFFAOYSA-N
rxn:4:183066:226336,N#Cc1cc(-c2ccc3c(c2Cl)CCCC3=O)c(Cl)cc1C1CC1,HDBWKVUIZPNFHY-UHFFFAOYSA-N
rxn:4:190601:223922,COc1cc2c(cc1-c1ccc(Cl)c(C(=O)N(C)C3CCCCC3)c1)oc(=O)n2CC(F)F,NVKCGIOFDIYYII-UHFFFAOYSA-N
rxn:4:178282:226307,COCc1cc(C)cc(-c2c(C)cc(OCC3(C)COC3)cc2C)c1OC,KEIFPCQRWILSNI-UHFFFAOYSA-N
rxn:4:178282:227262,CCCOc1cccc(-c2c(C)cc(OCC3(C)COC3)cc2C)c1Cl,XTWBDNKQIPBLJS-UHFFFAOYSA-N
rxn:4:201256:228874,COC(=O)c1ccc(-c2cc(C#N)cnc2Cl)c(C#N)c1[N+](=O)[O-],IOJOQUZVLNZJOT-UHFFFAOYSA-N
rxn:4:220874:226340,Cn1c(-c2cc(C#N)cc(C3CC3)c2Cl)nc2ncc(Cl)c(C#N)c21,LBQQGJZLZWLKAL-UHFFFAOYSA-N
rxn:4:181870:225808,C[Si](C)(C)c1c(F)ccc(-c2cc(OC3CCCC3)ncc2F)c1Cl,QODAVLJJTSOPJO-UHFFFAOYSA-N
rxn:4:178282:229142,Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(F)c1Cl,WMDLZBKTHINXNP-UHFFFAOYSA-N
rxn:4:178282:227447,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(F)ccc(C2CC2)c1F,SPWFOLJQEWYLAQ-UHFFFAOYSA-N
rxn:4:181870:226644,C[Si](C)(C)c1c(F)ccc(-c2cncc(N3CCOCC3)c2)c1Cl,DGMNWVQIDIQKBL-UHFFFAOYSA-N
rxn:4:220843:228950,O=[N+]([O-])c1cnn2cc(-c3c(Cl)ccc(F)c3F)cnc12,WMWXNGNJFQWTHR-UHFFFAOYSA-N
rxn:4:178282:227993,COc1ccc(C)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1C,NVAOQZVTIASHLW-UHFFFAOYSA-N
rxn:4:187194:228270,COc1cc(Cl)c(C)cc1-c1c(C)cc(OCCN2CCCC2=O)cc1C,QCIWIXUJKZBQJG-UHFFFAOYSA-N
rxn:4:217383:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccn3c(C(F)(F)F)nnc23)c1F,AYFSYQGMJATYQE-UHFFFAOYSA-N
rxn:4:217221:229275,O=[N+]([O-])c1ccc(-c2cncc(Cl)n2)c2nonc12,IPXINUQVPRWVBD-UHFFFAOYSA-N
rxn:4:178282:226925,Cc1cc(C2CC2)cc(-c2c(C)cc(OCC3(C)COC3)cc2C)c1C,ODJBDGHSQYWFPU-UHFFFAOYSA-N
rxn:4:217351:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccn3c(C(F)F)nnc23)c1F,ZZAXVXJUUDRYFJ-UHFFFAOYSA-N
rxn:4:181870:226278,Cc1nc(OCC(C)C)ccc1-c1ccc(F)c([Si](C)(C)C)c1Cl,XMKFIXZHZYWHRN-UHFFFAOYSA-N
rxn:4:178282:226903,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(C)ccc2ccccc12,MSIVDBIOLDVZAS-UHFFFAOYSA-N
rxn:3:50803:2758:111174,COc1ccc(CC(C)(C)CNC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)cc1,YNWMPIRQUXRHLI-UHFFFAOYSA-N
rxn:3:49156:38335:84681,COCC(C(=O)NCC1(C2CC2)CC1)n1cc(-c2ccc3ccccc3c2)nn1,XLLZYVSOVITUQM-UHFFFAOYSA-N
rxn:3:60338:32621:94469,CCc1cc(OC)ccc1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,HDYDJZQHWAXAJK-QGZVFWFLSA-N
rxn:3:49156:38331:105047,COCC(C(=O)NC1(C2CC2C)CC1)n1cc(-c2ccccc2C(F)(F)F)nn1,XTGAZNGDKBTFLK-UHFFFAOYSA-N
rxn:3:60338:39496:85622,Cc1ccc(C)c([C@H](CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)c1,NAWALNBMVXMKEO-DUXDILMASA-N
rxn:3:50803:8716:108717,CCC1(CNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)OCCc2ccccc21,BBTYDULCBRILJS-UHFFFAOYSA-N
rxn:3:60338:6155:135466,Cc1cc2c(cc1CNC(=O)c1ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c1)OCCO2,HFIDXXDMUXRAGU-UHFFFAOYSA-N
rxn:3:59820:12104:140625,CCc1cn(-c2cc(C(=O)NCc3cccc4c3CCC4)cc(C(F)(F)F)c2)nn1,UKLWMFNNPVOUDF-UHFFFAOYSA-N
rxn:3:60638:6549:110750,CCC(C)(C)C(Cc1ccc(C)cc1)NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1C,VALCHXYWDPXQPR-UHFFFAOYSA-N
rxn:3:50803:808:139505,CCC(CNC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)c1ccccc1C,XPVHPDLONRNTJE-UHFFFAOYSA-N
rxn:3:60338:38940:92508,O=C(NC1(c2ccccc2)CC2(CC2)C1)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,HUPCRWRSQNTXSD-UHFFFAOYSA-N
rxn:3:60338:6155:125167,Cn1nnc(-c2cn(-c3cc(C(=O)NCC4(C)CCc5ccccc5O4)ccc3C(F)(F)F)nn2)n1,KPHSANAQRYUCCE-UHFFFAOYSA-N
rxn:3:60338:3205:91016,CC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC(F)(F)C4)nn3)c2)Cc2ccccc21,QANDCRWKRXAEJQ-UHFFFAOYSA-N
rxn:3:60338:14351:106320,Cc1ccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C45CC(C#N)(C4)C5)nn3)c2)C2CCCC2)c(C)c1,ZRXFXBFXRMVIPZ-AJEDYCGISA-N
rxn:3:41420:3618:142033,CONC(=O)c1ccc(C=CCn2cc(Cn3c(C)ccc3C#N)nn2)c(C(F)(F)F)c1,FEIYJMZIKXTYJK-UHFFFAOYSA-N
rxn:3:50803:39714:97542,N#CCCCc1cn(-c2ccc(C(=O)NCC(F)(F)CCc3ccccc3)cc2)nn1,RJMJRHJTMSQXPM-UHFFFAOYSA-N
rxn:3:50803:8716:96235,CC(C)(CCNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)c1ccccc1,MSUSMWDVZSHLJQ-UHFFFAOYSA-N
rxn:3:43541:8711:142033,CONC(=O)c1ccc(C#CCn2cc(C3CC3(C)C)nn2)c(C(F)(F)F)c1,UJFQVGXUQIXTHU-UHFFFAOYSA-N
rxn:3:60338:14351:130506,C[C@@H](c1ccc2c(c1NC(=O)c1ccc(C(F)(F)F)c(-n3cc(C45CC(C#N)(C4)C5)nn3)c1)CC2)C1CC1,MCEPZPMXFOJTGH-PHVUUDBUSA-N
rxn:3:50803:32622:128699,CCc1cccc(NC(=O)c2ccc(-n3cc([C@H]4CCC(F)(F)C4)nn3)cc2)c1CC,WUUKPTRSCIOXAC-SFHVURJKSA-N
rxn:3:59820:39087:102315,CC1(c2ccccc2)CC(CNC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)C1,INIMVICKVSBGAF-UHFFFAOYSA-N
rxn:3:50803:32621:128699,CCc1cccc(NC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)c1CC,WUUKPTRSCIOXAC-GOSISDBHSA-N
rxn:3:50803:6494:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(-c3cnn(CC#N)c3)nn2)cc1,NATLVEILIWFUIZ-UHFFFAOYSA-N
rxn:3:50803:7343:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc(-c3cccc(C#N)c3F)nn2)cc1)c1ccccc1,DZUMZBUHMNPOAA-UHFFFAOYSA-N
rxn:3:42926:23186:122998,CC(C)(NC(=O)c1ccc(-c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)o1)C1(c2ccccc2)CC1,LLMNUIUYKDWDAX-REWPJTCUSA-N
rxn:3:50803:32388:139092,Cc1cccc(C(F)(F)C(C)NC(=O)c2ccc(-n3cc(Cn4cc(F)cn4)nn3)cc2)c1C,JMAIVBJZOFEJBV-UHFFFAOYSA-N
rxn:3:50803:8716:99568,COc1ccc(CC2(CNC(=O)c3ccc(-n4cc(C5CC5(F)F)nn4)cc3)CC2)cc1,SQFOKPBEBSDXQO-UHFFFAOYSA-N
rxn:3:50803:1255:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc(-c3c(F)c(F)cc(F)c3F)nn2)cc1)c1ccccc1,XSBZZSFUFRBMGW-UHFFFAOYSA-N
rxn:3:60338:709:104107,CC=Cc1cn(-c2cc(C(=O)NCC3(C)CCCC3C)ccc2C(F)(F)F)nn1,ZUGXUTJAJZFOAR-UHFFFAOYSA-N
rxn:3:59820:12054:142033,CONC(=O)c1cc(-n2cc(C3CC4(CC(F)C4)C3)nn2)cc(C(F)(F)F)c1,YOMXQERPUSPFAC-UHFFFAOYSA-N
rxn:3:50658:17872:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4nccn4-c4cc(C)ccc4C)nn3)C2(F)F)c(F)c1,XTWXWASYQTUAHE-UHFFFAOYSA-N
rxn:3:49156:38902:99519,COCC(C(=O)NC(C)C1CC12CC2)n1cc(-c2ccc(F)c(C(F)(F)F)c2)nn1,JEOLEWXBEPFDKI-UHFFFAOYSA-N
rxn:3:50803:24137:128699,CCc1cccc(NC(=O)c2ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc2)c1CC,FALSPOBPTSSBRL-UXHICEINSA-N
rxn:3:60338:11968:95941,O=C(NC1CCc2ccc3c(c21)CCO3)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,CKPOUHOUNVFAHY-UHFFFAOYSA-N
rxn:3:59820:2758:113619,COc1ccc2c(c1)CC(C)CC2NC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,DDODFUSJVKLPJA-UHFFFAOYSA-N
rxn:3:60338:808:138829,CC(C)CC(C)C(C)(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1,VGHZUTMOUMBJKW-UHFFFAOYSA-N
rxn:3:60580:1683:84681,C=CC[C@@H](C(=O)NCC1(C2CC2)CC1)n1cc(C=Cc2ccccc2)nn1,UMGPBRMYUIGIIV-FQEVSTJZSA-N
rxn:3:50803:32083:110741,C=C1CC(c2cn(-c3ccc(C(=O)NC4(CC)CC4c4ccccc4)cc3)nn2)C1,GMMOKUFVRWXCPH-UHFFFAOYSA-N
rxn:3:50803:23188:104973,Cc1ccc(C#CCNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,GQZKLWWSYWHQDW-UHFFFAOYSA-N
rxn:1:42376:3131,O=[N+]([O-])c1c[nH]c(C#CCn2cc(Cc3cc(Cl)ccc3Br)nn2)n1,UEUXDBFQJIUIPR-UHFFFAOYSA-N
rxn:1:47390:17748,Cc1cc(C(O)C(O)Cn2cc(-c3cc(I)c4c(c3)C3(CC3)C(=O)N4)nn2)cc(N)c1N,NSKCHNGSHKLJKI-UHFFFAOYSA-N
rxn:1:48359:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cccc(Br)n3)nn2)c(C)c1Br,XSAYOUUATYAMCP-UHFFFAOYSA-N
rxn:1:62688:431,Ic1cc(I)c(I)c(-n2cc(-c3ncnc4[nH]ncc34)nn2)c1,UIESIFALVRZZFC-UHFFFAOYSA-N
rxn:1:45191:19049,O=C1C(Cl)=C(n2cc(-c3ccnn3Cc3cccc(F)c3Br)nn2)C(O)N1C1CC1,FYWGLZGLCDZPPD-UHFFFAOYSA-N
rxn:1:62688:23613,NC(Cc1ccc(Cl)c(Cl)c1)c1cn(-c2cc(I)cc(I)c2I)nn1,CCRMDAQZFIMASS-UHFFFAOYSA-N
rxn:1:53562:23839,Brc1ccc(Cn2cc(C3NCC4CCC43)nn2)c(I)c1,WMGGOSRPCKBCPY-UHFFFAOYSA-N
rxn:1:59847:1139,CC1(C)CCCC(O)(c2cn([C@@H]3CCCCC[C@H]3I)nn2)C1,YHNHGLIAXORLMF-LJNCCCJHSA-N
rxn:1:57614:1598,Cc1c(F)ccc(CCCn2cc(C(C#N)O[Si](C)(C)C)nn2)c1Cl,GBPKLORMKMLPJI-UHFFFAOYSA-N
rxn:1:63084:2251,CCC1CCC(N)(c2cn([C@@H](C)c3ccccc3Br)nn2)CC1,GNPMXSJVXHIACO-VNSJNIRKSA-N
rxn:1:60811:15329,O=C(Cl)O[C@@H]1CCCC[C@H]1n1cc(-c2ccc(-n3nccc3I)cc2)nn1,YHSVERYHVXNFFK-HZPDHXFCSA-N
rxn:1:52337:880,Cc1ccc(-c2cn(CCC3CC3c3cc(Cl)cc(Cl)c3O)nn2)o1,INRJFOMLYUKVNK-UHFFFAOYSA-N
rxn:1:40670:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC=Cc4n[nH]c5ncnc(Cl)c45)nn3)cc21,LOILESHJISVMNI-UHFFFAOYSA-N
rxn:1:61825:31915,CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)n1cc(-c2n[nH]c3ncnc(N)c23)nn1,OSOBQLWXRIRYMO-UHFFFAOYSA-N
rxn:1:65513:29052,CC1(C)OB(C(F)=CCCc2cn(-c3ccc(I)cc3)nn2)OC1(C)C,FIRKACPLGZHFKW-UHFFFAOYSA-N
rxn:1:52337:6005,Oc1c(Cl)cc(Cl)cc1C1CC1CCn1cc(-c2ccc(C(F)F)o2)nn1,POXGFTZYZNRESC-UHFFFAOYSA-N
rxn:1:60332:5995,CCc1nc(-n2cc(C(C)n3cc(-c4ccccc4I)cn3)nn2)n[nH]1,DHQXANVKSQNSRR-UHFFFAOYSA-N
rxn:1:62688:23731,Ic1cc(I)c(I)c(-n2cc([C@H]3C[C@H](n4ccnn4)C3)nn2)c1,RAJVSSSTFVMBAO-CZMCAQCFSA-N
rxn:1:59878:37759,Oc1cnc(Cl)cc1-c1cn(Cc2c(Br)cccc2Br)nn1,UQQOVGVTUZHZRY-UHFFFAOYSA-N
rxn:1:64021:1031,Cc1nc(C(=O)n2cc(-c3ccc(Br)o3)nn2)no1,XWNDHXRWWNUWPC-UHFFFAOYSA-N
rxn:1:52703:22633,NCc1cnn(-c2ccc(-c3cn(CCC4CC4c4cc(Cl)cc(C=O)c4O)nn3)cc2)c1I,DSHMSEPDYJQHBH-UHFFFAOYSA-N
rxn:1:64021:1674,Cc1nc(C(=O)n2cc(-c3ccc(I)o3)nn2)no1,XHLONBIVCPAKMQ-UHFFFAOYSA-N
rxn:1:47492:2774,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3c(O)cccc3Br)nn2)cc1Cl,VYADEOJPNZRAJQ-UHFFFAOYSA-N
rxn:1:63976:38145,O=C(c1ncon1)n1cc(-c2cc(I)ccc2Cl)nn1,IFGSAZRZJIJFMR-UHFFFAOYSA-N
rxn:1:45437:28661,CC(C)(CCO)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,CIGOVCDQYLWIBU-UHFFFAOYSA-N
rxn:1:41718:28668,CC(C=O)Cc1cn(-c2cc(Br)ccc2I)nn1,NHWQZDCASQJXNW-UHFFFAOYSA-N
rxn:1:49484:15329,O=C(Cl)OC1CCCCC1n1cc(-c2ccc(-n3nccc3I)cc2)nn1,YHSVERYHVXNFFK-UHFFFAOYSA-N
rxn:1:59985:7341,Oc1nc(Br)ccc1-c1cn([C@@H]2CC[C@H]2I)nn1,HMHIKGXTNHONAY-VXNVDRBHSA-N
rxn:1:59425:6349,O=C(Cl)OC1(c2cn(-c3ccc(Cl)c(C(F)(F)F)n3)nn2)CCCC1,PMNGILXCAXAKHY-UHFFFAOYSA-N
rxn:1:60111:31876,CC1(C)OB(c2cnccc2-c2cn(I)nn2)OC1(C)C,NYNYZUVVLAQMLQ-UHFFFAOYSA-N
rxn:1:62688:23460,Cc1nc(C)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)c(Cl)n1,QGTLIGNWZZDJEO-UHFFFAOYSA-N
rxn:1:41994:2891,CC1(C)OB(c2ccccc2-c2cn(CC#Cc3ccc(O)nn3)nn2)OC1(C)C,CWARSNCIOLOPND-UHFFFAOYSA-N
rxn:1:42376:3022,O=[N+]([O-])c1c[nH]c(C#CCn2cc(Cc3cc(Br)ccc3Cl)nn2)n1,FQKOLEFDDSLWOP-UHFFFAOYSA-N
rxn:1:62688:1191,CC(Nc1ccc(C#N)nc1)c1cn(-c2cc(I)cc(I)c2I)nn1,XEVXTPGXVWWSSS-UHFFFAOYSA-N
rxn:1:53562:700,O=[N+]([O-])c1nccn1Cc1cn(Cc2ccc(Br)cc2I)nn1,XNZNVMRCMJILSV-UHFFFAOYSA-N
rxn:1:39929:39610,Cc1n[nH]c(N)c1C=CCn1cc(C2(c3cccc(Br)c3)CC2)nn1,QJXHKZVBVFQREC-UHFFFAOYSA-N
rxn:1:52218:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(C3CCCC=C3Br)nn2)c1,LWEKDYPOBNYUJU-UHFFFAOYSA-N
rxn:4:208998:228427,COc1ccc(-c2cc(C3CCC3)nc(Cl)n2)c(F)c1Cl,HNTVRRUTRWIAGZ-UHFFFAOYSA-N
rxn:4:178282:228638,Cc1cc(C)c(Cl)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1,IDLDLTMRPDIRQP-UHFFFAOYSA-N
rxn:4:186151:228642,COCCOc1cc(C)c(-c2cc(C)c(C)cc2Cl)cn1,KBBXMHKQSMAUGR-UHFFFAOYSA-N
rxn:4:217353:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccn3c(C(F)F)nnc3c2)c1F,GZRYFTBLUVQBHZ-UHFFFAOYSA-N
rxn:4:181902:222948,C[Si](C)(C)c1c(-c2cnc(N3CCC(O)CC3)nc2Cl)cc(Cl)c(F)c1F,LZQPCICKUSMLJJ-UHFFFAOYSA-N
rxn:4:192326:227026,CC(C)c1ccc(-c2ccc(C#N)c(C3CC3)c2)c(C#N)c1,VMZFFKBHVRJXRB-UHFFFAOYSA-N
rxn:4:178282:227040,Cc1ccc(OC(C)C)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1,YGJPBKIJBKPNKN-UHFFFAOYSA-N
rxn:4:216453:227250,CCCOc1cc(Cl)ccc1-c1cc(N=[N+]=[N-])ccc1Cl,ANHBGYAVADFAEM-UHFFFAOYSA-N
rxn:4:210458:225064,Cc1ccccc1-c1cc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)cnc1Cl,UKGVOGQWOUWHBN-UHFFFAOYSA-N
rxn:4:217619:223763,c1ccc(Cc2nc(-c3ccc(-c4cnc5[nH]nc(C6CC6)c5c4)cc3)no2)cc1,PHVJPRRAWIPELJ-UHFFFAOYSA-N
rxn:4:210206:223385,COc1cc(Cl)c2c(-c3cc(C=NO)ccc3Cl)n[nH]c2c1,BSKVASXVLQQUIB-UHFFFAOYSA-N
rxn:4:217227:227121,CC(C)(C)c1ccc(-c2n[nH]c3c(C#N)cccc23)c(Cl)c1,UPHYGCOFTNLTPR-UHFFFAOYSA-N
rxn:4:208357:227112,COc1[nH]nc(C)c1-c1cc(Cl)c(C2CC2)cc1C,RFOBVSYXVQOKMR-UHFFFAOYSA-N
rxn:4:191915:224988,CC(C#N)c1ccc(-c2ccc(C3CC3)cc2-n2ccnc2)cc1Cl,LREDEIRDSURRAJ-UHFFFAOYSA-N
rxn:4:181870:223085,C[Si](C)(C)c1c(F)ccc(-c2cnc(Cl)c(N3CCC(O)C3)c2)c1Cl,IRDOTNYPCBRQJY-UHFFFAOYSA-N
rxn:4:176563:227578,CCC(=O)Oc1ccc(-c2cc(Cl)c(OC)cc2OC)cc1Cl,LVRMYPAXWHSNGA-UHFFFAOYSA-N
rxn:4:181849:223106,C[Si](C)(C)c1cc(-c2cnc(N3CCC(O)C3)nc2Cl)ccc1F,KMOZKGLAXFJNJE-UHFFFAOYSA-N
rxn:4:192882:226710,C[Si](C)(C)c1c(F)ccc(-c2cnc(OC3CCCC3)c(Cl)c2)c1F,CSPAFUCYTQZRBQ-UHFFFAOYSA-N
rxn:4:213484:228109,CCOC(=O)c1[nH]nc(-c2cc(C#N)nc(CC)c2)c1C#N,VZLZXNSKISPYIA-UHFFFAOYSA-N
rxn:4:182021:223106,Cc1cc(-c2cnc(N3CCC(O)C3)nc2Cl)cc([Si](C)(C)C)c1,ZPQKBFTVQJNDQZ-UHFFFAOYSA-N
rxn:4:220843:228949,O=[N+]([O-])c1cnn2cc(-c3c(F)cc(F)cc3Cl)cnc12,KIGDFZKTDRUXIF-UHFFFAOYSA-N
rxn:4:181902:222947,C[Si](C)(C)c1c(-c2cnc(N3CCCC(O)C3)nc2Cl)cc(Cl)c(F)c1F,BMNDRCWPUCZKSS-UHFFFAOYSA-N
rxn:4:194340:223919,CN(C(=O)c1ccc(-c2ccc3oc(=O)n(CC4CC4)c3c2)cc1Cl)C1CCCCC1,MODMEKASOOKZCO-UHFFFAOYSA-N
rxn:4:181870:227517,C[Si](C)(C)c1c(F)ccc(-c2ccc(OC3COC3)nc2)c1Cl,DILGKJIEYGYIDT-UHFFFAOYSA-N
rxn:4:187194:228276,COc1c(-c2c(C)cc(OCCN3CCCC3=O)cc2C)ccc(F)c1C,OIMMGHMPBPAHET-UHFFFAOYSA-N
rxn:4:197640:223919,CC(C)n1c(=O)oc2ccc(-c3ccc(C(=O)N(C)C4CCCCC4)c(Cl)c3)cc21,GVNSDUURPODGKS-UHFFFAOYSA-N
rxn:4:217343:226348,CC(C)(C)Oc1ccc(-c2c[nH]c3cc([N+](=O)[O-])cnc23)c(Cl)c1,QWKMIIQVNKHYTR-UHFFFAOYSA-N
rxn:4:181870:226338,C[Si](C)(C)c1c(F)ccc(-c2ccnc(OC3CCCC3)c2)c1Cl,XTLYPYLSRLUQMY-UHFFFAOYSA-N
rxn:4:178282:226346,Cc1cc(OC(C)C)c(F)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1,OVXWBIVEWXKYSG-UHFFFAOYSA-N
rxn:4:177177:228785,COC(=O)Cc1cc(C)c(-c2ccc(Cl)cc2OC)cc1Cl,REIOBRCWSPCQCU-UHFFFAOYSA-N
rxn:4:220686:226136,Cc1cc(C#N)c(-c2ccc(-c3nn[nH]n3)cc2Cl)cc1C1CC1,MFJQVYJMQMZAAG-UHFFFAOYSA-N
rxn:4:175079:226340,CCOc1cc(C(=O)OC)c(F)cc1-c1cc(C#N)cc(C2CC2)c1Cl,YNHKCNNJPFZEOT-UHFFFAOYSA-N
rxn:4:182026:223106,Cc1ccc(F)c([Si](C)(C)C)c1-c1cnc(N2CCC(O)C2)nc1Cl,GYSXVSYFJUKZLK-UHFFFAOYSA-N
rxn:4:188041:227676,C#CCOc1ccc(-c2cc(C)c(Cl)c(OC)c2F)nc1,YMCIOAATWAEUOQ-UHFFFAOYSA-N
rxn:4:178282:227821,CCc1c(C)cc(C)cc1-c1c(C)cc(OCC2(C)COC2)cc1C,XTGOQLXVMUCUGU-UHFFFAOYSA-N
rxn:1:62688:23892,COC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CN2CCC1CC2,PDTCIWIQFWQZDZ-UHFFFAOYSA-N
rxn:1:62688:2104,CCC1(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCCN1,PQULJFPAHUYQMO-UHFFFAOYSA-N
rxn:1:47936:13904,COc1cc(-c2cn(CC(O)C(O)c3cc(Cl)cc(C(=O)O)c3N)nn2)ccc1I,FIHLZKXJKUHSAY-UHFFFAOYSA-N
rxn:1:61825:11646,CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)n1cc(COC(=O)Cl)nn1,ABVDYEBTJSJETF-UHFFFAOYSA-N
rxn:1:45213:3060,CCCN1C(=O)C(Cl)=C(n2cc(Cc3ccc(Br)cc3Cl)nn2)C1O,SNDNOWKCHSFDQV-UHFFFAOYSA-N
rxn:1:42878:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(=O)O)c(Cl)c4)nn3)c2)c(I)c1I,XADPIMCVXCPVHP-UHFFFAOYSA-N
rxn:1:62688:6158,CC(C)C(C(=O)O)c1cn(-c2cc(I)cc(I)c2I)nn1,DDMCZFYJSPTDGY-UHFFFAOYSA-N
rxn:1:62688:16989,Ic1cc(I)c(I)c(-n2cc(-c3c[nH]nc3C3CC3)nn2)c1,VBIKVDVLCCUKPI-UHFFFAOYSA-N
rxn:1:63637:38145,Cc1nc(Cl)c(N2CC(Cn3cc(-c4cc(I)ccc4Cl)nn3)CC2=O)cc1Br,RCKKRTWWEPALPK-UHFFFAOYSA-N
rxn:1:47483:1170,Cc1cc(Br)ccc1-c1cn(CC(O)C(O)c2cc(Cl)c(N)cc2Cl)nn1,AMBOAUCMFULBPL-UHFFFAOYSA-N
rxn:1:43688:12244,Oc1ccc(Cl)nc1C#CCn1cc(COc2cc(Br)ccc2I)nn1,BKCFBUWEVNFNJV-UHFFFAOYSA-N
rxn:1:41711:39286,NC(c1cn(-c2ccc(I)cc2Br)nn1)C1CCCO1,BXOWMAMQQGWEQC-UHFFFAOYSA-N
rxn:1:64021:31526,Cc1nc(C(=O)n2cc(-c3cc(I)cc(I)c3)nn2)no1,KZZMGJFIKMJHSW-UHFFFAOYSA-N
rxn:1:45437:5995,CC(c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1)n1cc(-c2ccccc2I)cn1,QHJCZAICDVUXTI-UHFFFAOYSA-N
rxn:1:62688:6381,Ic1cc(I)c(I)c(-n2cc(-c3cc(C4CC4)ncn3)nn2)c1,KOVYPFJWGRTZOC-UHFFFAOYSA-N
rxn:1:43373:32133,CCCC(c1cnn[nH]1)n1cc(-c2cc(Br)cc(O[Si](C)(C)C)c2)nn1,IMMWAOKRXPUUTB-UHFFFAOYSA-N
rxn:1:52879:13904,COc1cc(-c2cn(CCC3CC3c3cccc(C(=O)O)c3N)nn2)ccc1I,OBPAQHNYNHXVNS-UHFFFAOYSA-N
rxn:1:57548:17830,Nc1nc(Cl)ncc1CCCn1cc(-c2cc(Br)c3c(c2)C(C2CCCC2)C(=O)N3)nn1,LUKGMTGNBLCDJH-UHFFFAOYSA-N
rxn:1:49432:23117,Brc1cccc2c(C3(c4cn(C5(CI)CCNC5)nn4)CC3)c[nH]c12,CFACJSOIHKXNPC-UHFFFAOYSA-N
rxn:1:49494:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3cc(F)cc(Br)c3)nn2)C1,INFVFHNXFWRPRN-UHFFFAOYSA-N
rxn:1:47710:1316,Cc1cc(NOCc2cn(-c3nccc4c(I)c[nH]c34)nn2)c(C(=O)O)cn1,BPQGQWLTEKHNIF-UHFFFAOYSA-N
rxn:1:62649:7756,N#Cc1cc(Br)cc(-c2cn(-c3cn[nH]c(=O)c3Br)nn2)c1,GFOOQVPTMFFPHG-UHFFFAOYSA-N
rxn:1:41718:12271,C[C@@H]1COCCN1Cc1cn(-c2cc(Br)ccc2I)nn1,HZBQWJDSJLJMLX-SNVBAGLBSA-N
rxn:1:59847:26914,Nc1cnc(Cl)nc1N1CC(c2cn([C@@H]3CCCCC[C@H]3I)nn2)CC1=O,IUWBOPISOCCYJK-MDLDFJCZSA-N
rxn:1:40941:3022,N#CCC1(Cn2cc(Cc3cc(Br)ccc3Cl)nn2)CC1,CAADHGULFRSCQI-UHFFFAOYSA-N
rxn:1:64021:39550,Cc1nc(C(=O)n2cc(-c3cc(Br)co3)nn2)no1,YTWRABUQKRAROX-UHFFFAOYSA-N
rxn:1:41994:16614,CCCc1c(I)cnn1-c1ccc(-c2cn(CC#Cc3ccc(O)nn3)nn2)cc1OC,RTJQKWHHGTVBMZ-UHFFFAOYSA-N
rxn:5:198657:227447:223456,O=c1ccc(-c2cccc3c(-c4c(F)ccc(C5CC5)c4F)ccnc23)n[nH]1,UZXJNFAPULTKJN-UHFFFAOYSA-N
rxn:5:181203:223248:227117,CC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C3CC3)cc(C)c2F)c1,GEDOJCGHRKPEGI-UHFFFAOYSA-N
rxn:5:194947:223248:227034,N#Cc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1c(C#N)cccc1C1CC1,QPRVNOWXCNSAQM-UHFFFAOYSA-N
rxn:5:194947:223248:227074,CCOc1c(C)cc(C)cc1-c1c(C#N)cccc1-c1cnc2[nH]c(=O)ccc2c1,JESSHQVSNTWDGY-UHFFFAOYSA-N
rxn:5:197453:223456:227130,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc(-c2ccoc2)cc1,APFQMXQTNARGRP-UHFFFAOYSA-N
rxn:5:182646:223248:226766,Cc1ccc(OC(F)(F)F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc3occc23)c1,GRJLTQVWSGPWOL-UHFFFAOYSA-N
rxn:5:198418:223456:225815,O=c1ccc(-c2cccc3c(-c4ccc(C5CC5)cc4C(F)(F)F)noc23)n[nH]1,VCDQCXRLCRPRAQ-UHFFFAOYSA-N
rxn:5:182710:223456:225456,CN1CCC(c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3OCC4=O)cc2)CC1,MREBLYQGAZZRNK-UHFFFAOYSA-N
rxn:5:194946:223248:227997,N#Cc1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1-c1cc(C2CC2)ccc1F,ZKKPAARGORUICW-UHFFFAOYSA-N
rxn:5:198685:227907:223456,CCC(C)c1cncc(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)c1,NXEXLISIOKYUHH-UHFFFAOYSA-N
rxn:5:198418:223456:228018,O=c1ccc(-c2cccc3c(-c4cc(F)cc(C5CC5)c4)noc23)n[nH]1,KZBFUBQLKOYCCN-UHFFFAOYSA-N
rxn:5:181411:229173:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3ccc(F)nc3F)c2)n[nH]1,DRMACLWLRIOCSP-UHFFFAOYSA-N
rxn:5:194944:223456:227102,CC(C)(C)c1ccc(F)c(-c2cc(C#N)cc(-c3ccc(=O)[nH]n3)c2)c1,RONOPXUDWNOGJR-UHFFFAOYSA-N
rxn:5:178616:226676:227207,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2cccc3c2OCCC3=O)o1,SWSKHRIQYKDFQS-UHFFFAOYSA-N
rxn:5:195464:227900:226135,Cc1cc(-c2cc(C3CC3)c(C#N)cc2C)c(C#N)c(-c2ccccc2C(C)C#N)c1,IVUHKAOMGZWSSI-UHFFFAOYSA-N
rxn:5:195464:228252:226135,COc1ccc(C)c(F)c1-c1cc(C)cc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,DIKXOOGHHTWAGP-UHFFFAOYSA-N
rxn:5:188409:227817:223456,CC(C)Cc1ccccc1-c1cc(-c2ccc(=O)[nH]n2)ccc1C#CCON,PGCMYOLDFBCJLB-UHFFFAOYSA-N
rxn:5:180232:223456:227362,CCOc1cc(C)cc(F)c1-c1ccc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)cc1C,VPJKWIOYNUJXMZ-UHFFFAOYSA-N
rxn:5:182635:228606:223456,CCc1ccc(F)c(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c1,SMBCCDGRJQTGEK-UHFFFAOYSA-N
rxn:5:196340:228126:223456,COc1ccc(-c2c(-c3ccc(-c4ccc(=O)[nH]n4)cc3)noc2C)c(C#N)c1,YKLSLBZXTFNKOI-UHFFFAOYSA-N
rxn:5:194934:226136:223380,C#Cc1nc(-c2ccc3oc(=O)[nH]c3c2)ccc1-c1cc(C2CC2)c(C)cc1C#N,VQXGPEFRGMRYHT-UHFFFAOYSA-N
rxn:5:194934:223375:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1cc(F)cc2[nH]ncc12,VTSUFEKMJGWBQI-UHFFFAOYSA-N
rxn:5:182653:223335:228714,Cc1cc(C#N)ncc1-c1cccc2c(-c3c(F)ccc4[nH]ccc34)coc12,JKTGMGZFIMLCJA-UHFFFAOYSA-N
rxn:5:195924:223456:227818,CCC(C)c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)c1,GNHJULNXRWWALN-UHFFFAOYSA-N
rxn:5:196788:228980:223456,C#Cc1cccc(-c2cnc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2C)c1,QIQSMSFFQFKGKJ-UHFFFAOYSA-N
rxn:5:197491:228387:223248,CCc1c[nH]c2cc(-c3cnc4[nH]c(=O)ccc4c3)c(-c3cn(C)c(=O)cc3OC)cc12,LVRYISRSVXUZMX-UHFFFAOYSA-N
rxn:5:195960:223456:228013,O=c1ccc(-c2ccc(-c3cnco3)c(-c3ccc(F)c(C4CC4)c3)c2)n[nH]1,CJTKCTWCFLSTKB-UHFFFAOYSA-N
rxn:5:178713:227447:223375,C#CCc1cc(-c2cc(F)cc3[nH]ncc23)ccc1-c1c(F)ccc(C2CC2)c1F,UOYUCXJJUVPWTQ-UHFFFAOYSA-N
rxn:5:198237:223456:227195,Cc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc2ccncc12,MVRAWGGENJAWGP-UHFFFAOYSA-N
rxn:5:182891:223347:228145,COc1ccc(C#N)c(C2CCc3c(-c4cccc5c4CNC5=O)cccc32)c1,OYEDUMYNNZAURR-UHFFFAOYSA-N
rxn:5:182499:226326:223369,Cc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1cccc(C2(C#N)CC2)c1F,YSVYRPAYBXWMBP-UHFFFAOYSA-N
rxn:5:197491:227588:223248,CCc1c[nH]c2cc(-c3cnc4[nH]c(=O)ccc4c3)c(-c3c(OC)cc(F)cc3OC)cc12,ZIGFSFJYQMLIQZ-UHFFFAOYSA-N
rxn:5:198670:228983:223323,C#Cc1ccccc1-c1cncc2c(-c3cc4[nH]ncc4cc3C)cccc12,JVJOOJKAAZYZMD-UHFFFAOYSA-N
rxn:5:182635:228626:223456,CCc1cccc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c1F,HMTVTNHOPQUTQY-UHFFFAOYSA-N
rxn:5:194934:227033:223315,C#Cc1nc(-c2c(C)ccc3[nH]ncc23)ccc1-c1ccc(C2CC2)c(C#N)c1,IGCIKOAQNGZAPP-UHFFFAOYSA-N
rxn:5:194934:227206:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1ccc2c(c1C)COC2=O,GXXKIENGQDZDQH-UHFFFAOYSA-N
rxn:5:180874:227055:223369,C#Cc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1ccc(OC)c(C2CC2)c1,IOXLZVLJBGEJMI-UHFFFAOYSA-N
rxn:5:198670:228019:223324,CC(=O)c1ccc(C)c(-c2cncc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)c1,FLLPOTVLBFXVTP-UHFFFAOYSA-N
rxn:5:191915:223456:227107,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C#N)c(F)c(C2CC2)c1,YPYAJKUYMVOSQJ-UHFFFAOYSA-N
rxn:4:181861:222947,CC(C)(C)c1cc(-c2cnc(N3CCCC(O)C3)nc2Cl)ccc1F,NEBPXYMUBJIACT-UHFFFAOYSA-N
rxn:4:181872:222948,C[Si](C)(C)c1c(F)ccc(-c2cnc(N3CCC(O)CC3)nc2Cl)c1F,UCFYLCOWPMYSLQ-UHFFFAOYSA-N
rxn:4:196680:226710,C[Si](C)(C)c1c(F)ccc(-c2ccc(N3CCCC3)c(Cl)c2)c1F,KXIZXSYZSMXFMS-UHFFFAOYSA-N
rxn:4:187194:228795,COc1cccc(Cl)c1-c1c(C)cc(OCCN2CCCC2=O)cc1C,ZFHJOZVIHQVYRO-UHFFFAOYSA-N
rxn:4:217296:223921,CN(C(=O)c1ccc(-c2cc(Cl)c3c(C#N)n[nH]c3c2)c(Cl)c1)c1ccccc1,TYYCQEWBYNUFRG-UHFFFAOYSA-N
rxn:4:178282:226924,Cc1cc(-c2c(C)cc(OCC3(C)COC3)cc2C)c(C)c(C2CC2)c1,WEBNKPLSQTUGFJ-UHFFFAOYSA-N
rxn:4:210459:225950,Cc1cnn(-c2ncc(-c3cc(C)c(Cl)c4c(C#N)nccc34)c(C)n2)c1,HXUZNJGFZXRJBQ-UHFFFAOYSA-N
rxn:4:181852:222947,CC(C)(C)c1cc(-c2cnc(N3CCCC(O)C3)nc2Cl)ccc1Cl,FLOZMGCIXXRKEB-UHFFFAOYSA-N
rxn:4:206213:228714,Cc1cnn(Cc2ccc(-c3cnc(C#N)cc3C)c(Cl)c2)c1,RGABDNSGCNNKSI-UHFFFAOYSA-N
rxn:4:179199:223106,COc1cc(OC)c(-c2cnc(N3CCC(O)C3)nc2Cl)cc1Cl,LKTLBYYOTJYKID-UHFFFAOYSA-N
rxn:4:217622:223033,CCCNC(=O)c1ccc(-c2cn(C3CC3)c3ncnc(Cl)c23)c(Cl)c1,VFWFARFELFAFSZ-UHFFFAOYSA-N
rxn:4:200149:226340,COC(=O)C(C#N)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c(Cl)cc1[N+](=O)[O-],GBZXVNCGURDQBC-UHFFFAOYSA-N
rxn:4:195958:222872,COc1cc(C(=O)NC2CC2)ccc1-c1ccc(-c2cnco2)cc1Cl,SGJWEWMJCHQOAO-UHFFFAOYSA-N
rxn:4:188744:228273,COc1cc(-c2c(C)cc(Cl)cc2OC)ccc1C=C[N+](=O)[O-],SDOANCYJFYNRID-UHFFFAOYSA-N
rxn:4:177311:225011,CC(C)COc1c(Cl)ccc(-c2cccc(C3(C#N)CCCC3)c2F)c1F,VIBLPYCAXMYFFF-UHFFFAOYSA-N
rxn:4:181848:225984,C[Si](C)(C)c1cccc(-c2cnc(Cl)c(N3CCOCC3)c2)c1Cl,ZKIFLJJOXBKPDN-UHFFFAOYSA-N
rxn:4:182847:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(Cl)c3c2C(=O)CC3)ccc1Cl,WTPPZKDGVNUZJV-UHFFFAOYSA-N
rxn:4:214417:224652,COCCn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)nn1,MJDYPDBTYDSJDS-UHFFFAOYSA-N
rxn:4:182019:227036,N#Cc1ccc(C2CC2)cc1-c1ccc(C2CC(=O)CC(=O)C2)cc1,DVDIWPUZKGSHRL-UHFFFAOYSA-N
rxn:4:217351:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccn3c(C(F)F)nnc23)ccc1Cl,GTHUBZKWIBSKDK-UHFFFAOYSA-N
rxn:4:183613:227331,Cc1cc(OCCCCC#N)cc(C)c1-c1c(F)cccc1OC(C)C,YSKVBNGJMIGNRP-UHFFFAOYSA-N
rxn:4:181870:225275,COCCOc1c(F)c(C)cc(-c2ccc(F)c([Si](C)(C)C)c2Cl)c1F,SKZZTUKHHLOWTG-UHFFFAOYSA-N
rxn:4:217262:226043,COc1c(F)cc(Cl)c(-c2ccc3c(C#N)cnn3c2)c1[N+](=O)[O-],SNIYNAGGQJDSOG-UHFFFAOYSA-N
rxn:4:220843:228960,O=[N+]([O-])c1cnn2cc(-c3cc(Cl)cc(F)c3F)cnc12,ODIJCMZEGDPDHD-UHFFFAOYSA-N
rxn:4:205089:228281,COC(=O)c1cnc(-c2cc(OC)cc(Cl)c2C)nc1,FFPRGWAAZHPFPM-UHFFFAOYSA-N
rxn:4:181285:226135,CCc1cccc(-c2cc(C3CC3)c(C#N)cc2C)c1Cl,UXJIAHKKNLTOFW-UHFFFAOYSA-N
rxn:4:183613:228022,Cc1cc(OCCCCC#N)cc(C)c1-c1cc(Cl)ccc1C(C)C,UESBEIIZKXDTEJ-UHFFFAOYSA-N
rxn:4:196761:227828,Cc1c(-c2ccc(C3CC(=O)CCO3)nc2)cccc1C1CC1,XTDXYNLPAQWORR-UHFFFAOYSA-N
rxn:4:177177:227101,COC(=O)Cc1cc(C)c(-c2cc(C)c(C3CC3)cc2Cl)cc1Cl,ILLCCKRZPHTXDI-UHFFFAOYSA-N
rxn:4:178282:228017,Cc1cc(OCC2(C)COC2)cc(C)c1-c1cc(C2CC2)ccc1Cl,QZAVKOOADPBHOK-UHFFFAOYSA-N
rxn:4:201282:226327,CCCOc1ccc(-c2ccc(C3(C#N)CC3)cc2Cl)c(C#N)n1,MNNQCTYKRUDBJU-UHFFFAOYSA-N
rxn:4:220843:228958,O=[N+]([O-])c1cnn2cc(-c3ccc(F)c(F)c3Cl)cnc12,AVCLOOHHBGVARM-UHFFFAOYSA-N
rxn:4:220564:227898,CC(C)Cc1cncc(-c2n[nH]c([N+](=O)[O-])n2)c1,MDURPTUAINGWNS-UHFFFAOYSA-N
rxn:4:217356:222408,CNC(=O)Nc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])cnc23)cc1C,GZFRNLWEYCRCJQ-UHFFFAOYSA-N
rxn:4:183613:227242,CCCOc1cccc(F)c1-c1c(C)cc(OCCCCC#N)cc1C,LGHGZKZXSWGMHJ-UHFFFAOYSA-N
rxn:4:208998:228440,COc1cc(Cl)c(F)c(-c2cc(C3CCC3)nc(Cl)n2)c1,YUTGYOKPNGGCCK-UHFFFAOYSA-N
rxn:4:187194:226874,Cc1cc(OCCN2CCCC2=O)cc(C)c1-c1c(Cl)cccc1OC(F)(F)F,JRIUUVBXUVJILX-UHFFFAOYSA-N
rxn:4:208448:226888,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1cc(Cl)c(F)c(C(F)(F)F)c1,VOJTVHLBOBIJJS-UHFFFAOYSA-N
rxn:4:196041:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2ccc(F)cc2C2=NOC(=O)C2)c1,CENKKPVFMCBXGB-UHFFFAOYSA-N
rxn:1:62688:28680,NC12COC(c3cn(-c4cc(I)cc(I)c4I)nn3)(C1)C2,POOGOPPAMMLBHH-UHFFFAOYSA-N
rxn:1:41507:17765,CC(C)C1C(=O)Nc2c(N)cc(-c3cn(CC=Cc4cnc(Br)cn4)nn3)cc21,XAAOBBXOQNLPCN-UHFFFAOYSA-N
rxn:1:62649:31823,N#Cc1cc(F)c(-c2cn(-c3cn[nH]c(=O)c3Br)nn2)c(Cl)c1,NVMCFISXPJUGMV-UHFFFAOYSA-N
rxn:1:61685:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn([C@H](C)c3ccc(F)cc3Cl)nn2)c1,LUFWTSZEHCDAHA-CQSZACIVSA-N
rxn:1:64360:38145,Nc1nc(Cl)c(N2CC(Cn3cc(-c4cc(I)ccc4Cl)nn3)CC2=O)c(Cl)n1,GXLSWZSECFZNEB-UHFFFAOYSA-N
rxn:1:52962:20555,Nc1c(-c2cn(CCC3CC3c3cc(F)c(C(=O)O)cc3F)nn2)cnc(Cl)c1I,HGXMDORJHLVBBN-UHFFFAOYSA-N
rxn:1:42033:26750,Cc1ccncc1C#CCn1cc(C2CC(=O)N(c3ccc(I)nn3)C2)nn1,RUTOISUMTNPILG-UHFFFAOYSA-N
rxn:1:41718:2465,CCC(C)(C=O)Cc1cn(-c2cc(Br)ccc2I)nn1,JAGWWOZMVNJOAW-UHFFFAOYSA-N
rxn:1:53562:12032,CC(C)C(O)c1cn(Cc2ccc(Br)cc2I)nn1,HBGQTFRQRNFPHS-UHFFFAOYSA-N
rxn:1:60104:16612,CCCc1c(Br)cnn1-c1ccc(-c2cn(-c3ncc[nH]3)nn2)cc1,XBIQYLHOLGLWSZ-UHFFFAOYSA-N
rxn:1:59878:1598,C[Si](C)(C)OC(C#N)c1cn(Cc2c(Br)cccc2Br)nn1,KOQWTMOETQGCEK-UHFFFAOYSA-N
rxn:1:65460:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5cc(Cl)nc(Cl)n5)C4)nn3)cc21,HADXBHZNESJCQR-UHFFFAOYSA-N
rxn:1:52072:1598,C[Si](C)(C)OC(C#N)c1cn(CCC2CC2c2c(Br)cncc2Br)nn1,IDBMOCHTLJUPRH-UHFFFAOYSA-N
rxn:1:47991:17748,O=C1Nc2c(I)cc(-c3cn(CC(O)C(O)c4ccc5ncc(Cl)nc5c4)nn3)cc2C12CC2,NYEHQASMPKBDCY-UHFFFAOYSA-N
rxn:1:41570:37932,CN(Cc1cn(CC=Cc2nc(Br)ccc2O)nn1)c1ccc(F)cc1I,KPYVMQFQPULDLR-UHFFFAOYSA-N
rxn:1:43689:5741,CCC(Oc1ccccc1I)c1cn(CC#Cc2nc(Br)ccc2O)nn1,GBTUUQKOKAEUDS-UHFFFAOYSA-N
rxn:1:55224:31313,O=c1ccc(-c2cn(CC3CC3c3c(Br)cccc3Br)nn2)n[nH]1,RSLHTNYYDSJZBR-UHFFFAOYSA-N
rxn:1:43373:31526,CCCC(c1cnn[nH]1)n1cc(-c2cc(I)cc(I)c2)nn1,GMQWXYHZISMHMS-UHFFFAOYSA-N
rxn:1:60111:2652,Fc1ncc(Br)cc1-c1cn(I)nn1,GVJLLYDJLRGBBC-UHFFFAOYSA-N
rxn:1:42187:32306,Cc1nc(Cl)ncc1C#CCn1cc(Cn2nc(Cl)cc2I)nn1,IXUIFJMWNGGCSI-UHFFFAOYSA-N
rxn:1:39929:24238,Cc1n[nH]c(N)c1C=CCn1cc(-c2cc(Br)ccc2I)nn1,UPLWGFZCRVREBP-UHFFFAOYSA-N
rxn:1:45437:39323,CCC(Oc1ccc(CO)cc1)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,HQEVNUSSIWAVFT-UHFFFAOYSA-N
rxn:1:62688:19567,CCC(C)n1nc(C)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,NTTVTPOVYLCXCF-UHFFFAOYSA-N
rxn:1:56656:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cccc5c4C(=O)OC5=O)nn3)cc21,RQQAAJYTBRAQCS-UHFFFAOYSA-N
rxn:1:59931:39319,O=C(Cl)C1(Cc2cn(-c3ccc(Br)c(Cl)c3Cl)nn2)CCCCC1,RXICKWNAUOAIIY-UHFFFAOYSA-N
rxn:1:62688:39153,CCC(C)NCc1cn(-c2cc(I)cc(I)c2I)nn1,RGCJTQVCWJFBKD-UHFFFAOYSA-N
rxn:1:47638:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2cn[nH]c(=O)c2Cl)nn1,QQYDDQBFHLBUJD-UHFFFAOYSA-N
rxn:1:42053:28578,Cc1n[nH]c(N)c1C#CCn1cc(C2(c3cccc(Br)c3)CCC2)nn1,CPUPUPJFZNIINT-UHFFFAOYSA-N
rxn:1:58954:22673,Cc1nn(-c2cncc(-c3cn(CCCCc4c(O)cccc4Cl)nn3)c2)c(Cl)c1I,QXUORTVAWNYCDD-UHFFFAOYSA-N
rxn:1:62688:70,O=C(CBr)OCc1cn(-c2cc(I)cc(I)c2I)nn1,DVJYORABCZKDSA-UHFFFAOYSA-N
rxn:1:42187:17745,Cc1nc(Cl)ncc1C#CCn1cc(-c2cc(Br)c3c(c2)C2(CCCC2)C(=O)N3)nn1,WMVNWXSPZPWABN-UHFFFAOYSA-N
rxn:1:49433:39274,O=C(CBr)NCc1cn(C2(CI)CNC2)nn1,XJRGBFOEWZDPIH-UHFFFAOYSA-N
rxn:1:61592:18332,COc1cc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)ccc1-n1cc(C2CC2)c(Br)n1,PDNSFHATIMRDIH-DLBZAZTESA-N
rxn:1:45213:32180,CCCN1C(=O)C(Cl)=C(n2cc(C3(N)CCc4cc(Br)ccc43)nn2)C1O,IPBLWFLKWWMRDN-UHFFFAOYSA-N
rxn:1:51009:17168,CC(C)Cc1cc(I)nn1-c1ccc(-c2cn(-c3nc[nH]n3)nn2)cc1,QFWZJEAGKCUWGA-UHFFFAOYSA-N
rxn:1:45319:5190,CCCC(Cc1cn(-c2cc3cccc(Br)c3oc2=O)nn1)c1cc(Cl)ccc1Cl,LQSHCNCERIVXGP-UHFFFAOYSA-N
rxn:1:49388:22931,Cc1cc(C)c(-n2cc(-c3cncc(-n4nc(O)cc4I)c3)nn2)c(Br)c1,MYMQNRQZQTUQMP-UHFFFAOYSA-N
rxn:1:53459:31313,O=c1ccc(-c2cn(CCC3C(c4cccc(Br)n4)C3(F)F)nn2)n[nH]1,QQXMSWSPYIUYQK-UHFFFAOYSA-N
rxn:1:62688:2103,NCC1(CC(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CCC1,UIVYQBKNOZHVPQ-UHFFFAOYSA-N
rxn:1:65632:31330,O=c1[nH]nc(Cl)cc1-c1cn([C@@H]2CCc3c(Cl)cccc32)nn1,UPXWKNURYDATCJ-CYBMUJFWSA-N
rxn:1:56980:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3C3CC3C#N)nn2)c1,POGCUHCMYLUXOF-UHFFFAOYSA-N
rxn:1:52004:31313,Nc1ccc(Cl)c(C2CC2CCn2cc(-c3ccc(=O)[nH]n3)nn2)c1,WEZDPJQYIYVJLP-UHFFFAOYSA-N
rxn:1:52134:22633,Cc1cc(O)ncc1C1CC1CCn1cc(-c2ccc(-n3ncc(CN)c3I)cc2)nn1,JAUKQLBAPHQKAM-UHFFFAOYSA-N
rxn:1:52473:27889,Nc1cc(Cl)c(C2CC2CCn2cc(-c3cc(O)c(Cl)cn3)nn2)c(Cl)c1,PNFMQWZSESDETN-UHFFFAOYSA-N
rxn:1:59847:927,CC(C)(C#N)CCc1cn([C@@H]2CCCCC[C@H]2I)nn1,SXJFEDBMZTWWDO-ZIAGYGMSSA-N
rxn:1:41659:7279,CC[C@H](N)c1cn(CC=Cc2c(Cl)ccc(Cl)c2Cl)nn1,CBVRWWMHBLUCKI-LBPRGKRZSA-N
rxn:1:52351:6363,N#Cc1cnc(-c2cn(CCC3CC3c3cc(Br)c(O)c(Br)c3)nn2)c(Cl)c1,WQZQNNAALSEGNB-UHFFFAOYSA-N
rxn:1:45191:19079,O=C1C(Cl)=C(n2cc(-c3ccnn3Cc3cc(F)cc(Cl)c3)nn2)C(O)N1C1CC1,QNBZUJWRSMOKER-UHFFFAOYSA-N
rxn:1:49799:39278,CCC(N)c1cn(CC2C(c3cc(Br)ccc3Br)C2(F)F)nn1,GVWXRDACNMRXCK-UHFFFAOYSA-N
rxn:1:43689:7334,CC(O)(Cc1cn(CC#Cc2nc(Br)ccc2O)nn1)c1ccc(Cl)cc1Cl,GSXXNRFPFCDMFP-UHFFFAOYSA-N
rxn:1:42446:26948,COc1ccc(C#CCn2cc(C3CC(=O)N(c4cc(Cl)c(I)cn4)C3)nn2)c(Cl)c1,UPWAXWOFQNLQHM-UHFFFAOYSA-N
rxn:1:53290:31214,CC1(C)OB(c2ccc(C3CC3CCn3cc(CBr)nn3)nc2)OC1(C)C,COQVUOLRPMKBBO-UHFFFAOYSA-N
rxn:1:52473:1517,Nc1cc(Cl)c(C2CC2CCn2cc(-c3cccc(I)c3)nn2)c(Cl)c1,YDXPXBYWBFOMDL-UHFFFAOYSA-N
rxn:1:58392:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CCCc4cc(F)cc(C(=O)O)c4N)nn3)cc21,VXBCLSHBWRWDCM-UHFFFAOYSA-N
rxn:1:62588:39706,CC(CO)(CO)Cc1cn(C2CCCC2I)nn1,GPECMTULDHMTDL-UHFFFAOYSA-N
rxn:1:59985:3500,Nc1nnnn1Cc1cn([C@@H]2CC[C@H]2I)nn1,DGXNBXAHJGSRTF-RNFRBKRXSA-N
rxn:1:45260:17739,CC1C(=O)Nc2c(Br)cc(-c3cn(CCC#Cc4nc(Br)ccc4O)nn3)cc21,TXUMYYWOBLQMOP-UHFFFAOYSA-N
rxn:1:62688:28900,CNCC1CC1c1ccccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,DMSYCWBBABCALA-UHFFFAOYSA-N
rxn:1:42187:5163,COc1cc(OC)c(CC(C)c2cn(CC#Cc3cnc(Cl)nc3C)nn2)cc1Br,QSZOGHFCWCULSF-UHFFFAOYSA-N
rxn:1:61827:2371,CC(Cc1cn(-c2ccc(I)c(Br)c2)nn1)Nc1cc(C(=O)O)ccn1,OXLRTGWUFIOUPK-UHFFFAOYSA-N
rxn:1:53562:981,CC(c1cn(Cc2ccc(Br)cc2I)nn1)N(C)C,ARWIQWLNCHPULC-UHFFFAOYSA-N
rxn:1:49113:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CCC(O)C(O)c4cccc5c4C(=O)OC5=O)nn3)cc21,LRMWFXHJCRQMJV-UHFFFAOYSA-N
rxn:1:59847:27107,O=C1CC(c2cn([C@@H]3CCCCC[C@H]3I)nn2)CN1c1cc(Br)nc(Br)c1,HNROJGYKIIQXGP-IIWDCPNDSA-N
rxn:1:43675:28587,Clc1c(Br)cccc1-n1cc(C2(c3ccccc3Br)CCCC2)nn1,YARUDIUANXJHNO-UHFFFAOYSA-N
rxn:1:40229:14232,Cc1cc(O)ncc1C=CCn1cc(-c2cccc(I)c2C)nn1,VMTBFOGLMGQMQT-UHFFFAOYSA-N
rxn:1:60198:32421,Fc1nccc(I)c1-n1cc(-c2ncc(Br)[nH]2)nn1,MAZALZHIQDUACG-UHFFFAOYSA-N
rxn:1:60111:2058,NC1(c2cn(I)nn2)CCOC1,FNYIMABOKIGLOP-UHFFFAOYSA-N
rxn:1:62688:31596,CN1CC(F)(F)C(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1=O,BQIKIFCWNSTYMU-UHFFFAOYSA-N
rxn:1:62688:15620,O=C(O)Cn1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c(C(F)(F)F)n1,GFAWQTKVZPNUDO-UHFFFAOYSA-N
rxn:1:62688:38734,O=C(O)c1cccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,RUWQBSCCCPRSNL-UHFFFAOYSA-N
rxn:1:41718:3168,Oc1c(F)cc(Br)cc1-c1cn(-c2cc(Br)ccc2I)nn1,TUMIWJQLKVOTNA-UHFFFAOYSA-N
rxn:1:62688:3616,CCc1c(Br)cc(C=O)n1Cc1cn(-c2cc(I)cc(I)c2I)nn1,GLLQFFDHNCCIAQ-UHFFFAOYSA-N
rxn:1:60111:32741,Clc1ccc(Br)c(-c2cn(I)nn2)n1,ZERMCKJTNXPVND-UHFFFAOYSA-N
rxn:1:39929:3148,Cc1n[nH]c(N)c1C=CCn1cc(CCc2cccc(Br)c2)nn1,STVVGNMWKVUDHM-UHFFFAOYSA-N
rxn:1:45191:3001,O=C1C(Cl)=C(n2cc(-c3cc(F)c(Cl)nc3Cl)nn2)C(O)N1C1CC1,USBGOJOEYXWHNL-UHFFFAOYSA-N
rxn:1:62588:12212,F[C@@H]1CNC[C@@H]1c1cn(C2CCCC2I)nn1,VLPWAARWMNTBAY-OQVRZCNBSA-N
rxn:1:62688:7796,NC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,RWYXSPGQSSVJHG-UHFFFAOYSA-N
rxn:1:62559:1570,Cc1cc(-n2cc(COc3c(I)cc(C=NO)cc3I)nn2)c2c(I)c[nH]c2n1,MDQCFTRFPUYCCN-UHFFFAOYSA-N
rxn:3:54406:3396:142033,CONC(=O)c1ccc(C2C(CCn3cc(-c4nccn4C(C)C)nn3)C2(F)F)c(F)c1,FNQKMQFOVOICAB-UHFFFAOYSA-N
rxn:3:60338:28725:88565,CC(C)C(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)c1)Cc1ccccc1,YZSMBOVORKINMQ-KLEYFOKZSA-N
rxn:3:50803:2758:128699,CCc1cccc(NC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)c1CC,ABNIGUXTDUWIOR-UHFFFAOYSA-N
rxn:3:50803:23186:68756,CCC(Cc1ccccc1C)NC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,ZPWYPMQKDOXZBL-DJJOMLBWSA-N
rxn:3:50803:12191:82046,Cc1cc2c(cc1C)C(NC(=O)c1ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc1)CC2,OTTRRZKZUALMQA-PDOMDSBESA-N
rxn:3:52717:3396:142033,CONC(=O)c1ccc(C2CC2CCn2cc(-c3nccn3C(C)C)nn2)c(F)c1,HAYIYLAVPBBJSJ-UHFFFAOYSA-N
rxn:3:62323:881:140353,Cc1cc(F)cc(-c2cn(CC(C)C(=O)NC(C3CC3)C3CC3)nn2)c1,TUFPGOIOGXZAFI-UHFFFAOYSA-N
rxn:3:60338:12191:139882,Cc1cccc(C)c1OC(C)CCNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,YQJNZLYYTALKTG-DMYVWATESA-N
rxn:3:50803:8716:114439,CC1(C)C(CNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)C1c1ccccc1,CZBPBACGLVBKQZ-UHFFFAOYSA-N
rxn:3:60582:38261:113254,C=CC[C@H](C(=O)NC(C)(C1CC1)C1CC1)n1cc(-c2ccc(F)cc2)nn1,KLIOGGIYQGVURU-LJQANCHMSA-N
rxn:3:50803:32195:94493,CC(C)(CCNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1)C1CC1,BRJBUKGDNWMHIJ-UHFFFAOYSA-N
rxn:3:50803:37866:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc(-c3ccc(F)nc3F)nn2)cc1)c1ccccc1,OMOADSNWJCDIEE-UHFFFAOYSA-N
rxn:3:60580:3379:72672,C=CC[C@@H](C(=O)N[C@H]1COC1(C)C)n1cc(-c2ccc(F)c(CC)c2)nn1,XKGCQAVUUAHTAP-ROUUACIJSA-N
rxn:3:59820:15520:142033,CCCc1nn(CC(C)(C)C)cc1-c1cn(-c2cc(C(=O)NOC)cc(C(F)(F)F)c2)nn1,FALMNAKCZMGEAU-UHFFFAOYSA-N
rxn:3:52717:6145:142033,CONC(=O)c1ccc(C2CC2CCn2cc(-c3cnn(C)c3C(C)C3CC3)nn2)c(F)c1,XLKUZKVZLOSDTA-UHFFFAOYSA-N
rxn:3:50803:6549:82638,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCc3ccc(-c4ccccc4)cc3)cc2)nn1,NDJKURNYSGUWON-UHFFFAOYSA-N
rxn:3:60338:11968:84040,CC(C)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)C1CC2CCC1C2,GKEJKHKQBJYVHD-UHFFFAOYSA-N
rxn:3:60338:808:117838,CC(C)(CCNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)c1ccc2c(c1)CCO2,RHLQJLFGAORGTJ-UHFFFAOYSA-N
rxn:3:50803:927:73399,Cc1cccc(C(C)(CNC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)CC(C)C)c1,WGGWINYSQPENKC-UHFFFAOYSA-N
rxn:3:59820:12104:76686,CCc1ccc(CC)c(CNC(=O)c2cc(-n3cc(CC)nn3)cc(C(F)(F)F)c2)c1,DRMLKPZIVGTBOC-UHFFFAOYSA-N
rxn:3:60338:927:118082,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NC3(c4ccc5c(c4)OCO5)CC3)ccc2C(F)(F)F)nn1,MVYFMENAKNSFAU-UHFFFAOYSA-N
rxn:3:60338:6155:73824,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)C1CCC(C)(C)CC1,OFFRCLWZIGJJMQ-UHFFFAOYSA-N
rxn:3:50803:31361:95130,Cc1ccccc1CC1(NC(=O)c2ccc(-n3cc(C4CC(C#N)C4)nn3)cc2)CC1,FLRQTWNWNWUWFE-UHFFFAOYSA-N
rxn:3:59820:2758:101010,CC(C)C[C@@H](NC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,BIGGXBRVLMHHSU-LJQANCHMSA-N
rxn:3:50803:23188:119315,COc1ccc(CC(C)NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1C,VITJURNACUMKSZ-UHFFFAOYSA-N
rxn:3:60338:709:106754,CC=Cc1cn(-c2cc(C(=O)NC3CCCC3C(C)C)ccc2C(F)(F)F)nn1,IJLPZBWNNUCZDH-UHFFFAOYSA-N
rxn:3:60338:31361:104275,Cc1ccc(C)c([C@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C#N)C4)nn3)c2)c1,HJZHRWHOLPIXKG-HQOBLLPJSA-N
rxn:3:45154:927:133252,CC(C)(C#N)CCc1cn(-c2ccc(CC(=O)NCC3(Cc4ccco4)CC3)cc2)nn1,WSZLALZCRRMCHD-UHFFFAOYSA-N
rxn:3:59820:12104:116828,CCc1cn(-c2cc(C(=O)NCc3ccc(C)c4ccccc34)cc(C(F)(F)F)c2)nn1,LIGINELMTXPOKJ-UHFFFAOYSA-N
rxn:3:60338:12099:71830,CCCc1cn(-c2cc(C(=O)NC3CCCc4cccc(C)c43)ccc2C(F)(F)F)nn1,CTAIGRMRZDWZPQ-UHFFFAOYSA-N
rxn:3:56855:18536:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3nn(C4CCC4)cc3C(C)C)nn2)c(C(F)(F)F)c1,OKULLCKNWJNRBH-UHFFFAOYSA-N
rxn:3:42926:23186:71285,CC(C)(CNC(=O)c1ccc(-c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)o1)C1CCCC1,LDHRSVKHMBMYMV-RXVVDRJESA-N
rxn:3:50803:8716:95145,CC1(C)[C@@H](CNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)[C@@H]1c1ccccc1,CZBPBACGLVBKQZ-ZDZADGERSA-N
rxn:3:50803:23188:87278,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4CC4c4cc5ccccc5o4)cc3)nn2)CC(F)(F)C1,KNPHKLNKQJYVLJ-UHFFFAOYSA-N
rxn:3:50803:12191:76200,COc1ccccc1C[C@@H](C)NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,MAXPNDUKFVRVKQ-TYCQWZJGSA-N
rxn:3:59820:12104:75543,CCc1cn(-c2cc(C(=O)NCc3cccc(C)c3CC(C)C)cc(C(F)(F)F)c2)nn1,MSGSEAKDBHKBHV-UHFFFAOYSA-N
rxn:3:50803:7626:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(-c3cc(C#N)ccc3F)nn2)cc1,XYLGXXKNEKQYTJ-UHFFFAOYSA-N
rxn:4:220296:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(Cc2nnn[nH]2)cc1,WYWSZRYHUCIANK-UHFFFAOYSA-N
rxn:4:210204:227262,CCCOc1cccc(-c2cc(OC)cc3n[nH]c(Cl)c23)c1Cl,VINLXNRNBLJDBW-UHFFFAOYSA-N
rxn:4:181848:225975,C[Si](C)(C)c1cccc(-c2ccnc(N3CCOCC3)c2Cl)c1Cl,NIFYHMWWQPZPHV-UHFFFAOYSA-N
rxn:4:196209:224302,COc1c(C)cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1C,XOYIOGUAEKCBKK-UHFFFAOYSA-N
rxn:4:180415:222947,COc1c(-c2cnc(N3CCCC(O)C3)nc2Cl)cc(C)cc1C(C)(C)C,DQQCMYQRWPLREL-UHFFFAOYSA-N
rxn:4:214960:228647,CCOC(=O)c1nn2cc(-c3cc(Cl)c(C)cc3C)cnc2c1Cl,LESUJCGOAPGUIF-UHFFFAOYSA-N
rxn:4:208448:227747,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1ccc(Cl)cc1C(F)(F)F,GTNADELDYROXPB-UHFFFAOYSA-N
rxn:4:220564:223381,CCCNc1ncc(-c2n[nH]c([N+](=O)[O-])n2)cn1,XKIBLSBGSZXUMA-UHFFFAOYSA-N
rxn:4:220438:226339,N#Cc1cc(Cl)c(C2CC2)c(-c2cccc3nc(C#N)c([N+](=O)[O-])n23)c1,FDNOAANTRUCXCK-UHFFFAOYSA-N
rxn:4:176563:227793,CCC(=O)Oc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1Cl,FKJAEWAOPZFERR-UHFFFAOYSA-N
rxn:4:179637:222947,OC1CCCN(c2ncc(-c3ccc(C(F)(F)F)c(C4CC4)c3)c(Cl)n2)C1,IGPRCARJESYZPB-UHFFFAOYSA-N
rxn:4:191907:227031,Cc1cc(Cl)c(CC#N)cc1-c1ccc(C2CC2)cc1C#N,YCSIXSYVHGHSRV-UHFFFAOYSA-N
rxn:4:191790:227742,COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C(F)(F)F)cc1Cl,OGAYVHXBHGJOLV-UHFFFAOYSA-N
rxn:4:181696:222947,Cc1cc(-c2cnc(N3CCCC(O)C3)nc2Cl)cc(C2CC2)c1,BPZHENZKWNXBKG-UHFFFAOYSA-N
rxn:4:217356:228714,Cc1cc(C#N)ncc1-c1cc(Cl)cn2c([N+](=O)[O-])cnc12,WWLXAPUPABAUBY-UHFFFAOYSA-N
rxn:4:189208:228187,COCc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(Cl)c1,PKNBAPRPRNASEQ-UHFFFAOYSA-N
rxn:4:209518:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccnc(C2COCCC2=O)n1,ZFDNGIMTDXMDSB-UHFFFAOYSA-N
rxn:4:178282:227867,Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc2c1OCCC2,XZJQRXSXMIXOJH-UHFFFAOYSA-N
rxn:4:183096:222947,OC1CCCN(c2ncc(-c3ccc4c(c3)C(Cl)CCC4)c(Cl)n2)C1,ATXAWUAXBLATCR-UHFFFAOYSA-N
rxn:4:181848:225872,C[Si](C)(C)c1cccc(-c2cc(F)c(F)c(N3CCCC3)c2)c1Cl,DXIDCSLXZLJKJZ-UHFFFAOYSA-N
rxn:4:178282:227076,CCC(C)c1ccc(F)c(-c2c(C)cc(OCC3(C)COC3)cc2C)c1,YCXCQIUKYBNJIO-UHFFFAOYSA-N
rxn:4:194171:225762,CC(C)COc1cc(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)cc(Cl)c1F,VZODBDNKUIHRLN-UHFFFAOYSA-N
rxn:4:179468:222947,CCc1cc(-c2cnc(N3CCCC(O)C3)nc2Cl)ccc1C(F)(F)F,KRRUBOMFNUCEEW-UHFFFAOYSA-N
rxn:4:176563:228427,CCC(=O)Oc1ccc(-c2ccc(OC)c(Cl)c2F)cc1Cl,MMAIOGUTRADMLD-UHFFFAOYSA-N
rxn:4:181588:222947,CC(C)c1cc(-c2cnc(N3CCCC(O)C3)nc2Cl)ccc1F,CTPLLHRDSIDJLO-UHFFFAOYSA-N
rxn:4:195249:224833,O=[N+]([O-])c1cc(F)c(F)c(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c1F,WENTWJPJRSISKR-UHFFFAOYSA-N
rxn:4:177177:228209,COC(=O)Cc1cc(C)c(-c2cc(C#N)c(C)cc2Cl)cc1Cl,PMRDKOQZBNUWRC-UHFFFAOYSA-N
rxn:4:216389:225282,CCC(C)c1ncc(-c2nc(Cl)cnc2C#N)cc1C(F)(F)F,VUNRAEJPRXMFOZ-UHFFFAOYSA-N
rxn:4:185770:228008,NOCCOc1ccc(-c2cc(Cl)cc(C3CC3)c2)cc1Cl,GBKMNSRZCBBJMF-UHFFFAOYSA-N
rxn:4:181680:222947,Cc1ccc(-c2cnc(N3CCCC(O)C3)nc2Cl)cc1C1CC1,HDABRDWFYSZPTA-UHFFFAOYSA-N
rxn:4:198920:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc2cc[nH]c2c(C)c1Cl,XIVHJIANNLRLKP-UHFFFAOYSA-N
rxn:4:211847:226043,COc1c(F)cc(Cl)c(-c2cc3nccnc3c(F)c2F)c1[N+](=O)[O-],KMVHWNMEAQVDSH-UHFFFAOYSA-N
rxn:4:191765:229130,COc1cc(-c2ccc(Cl)c(F)c2)c(Cl)c([N+](=O)[O-])c1,VLZQOMDWBHKHLW-UHFFFAOYSA-N
rxn:4:176563:228008,CCC(=O)Oc1ccc(-c2cc(Cl)cc(C3CC3)c2)cc1Cl,SZEAIMHXDBBHOQ-UHFFFAOYSA-N
rxn:4:181846:222947,Cc1ccc(-c2cnc(N3CCCC(O)C3)nc2Cl)cc1C(C)C,RPXZGWVEBPCWBA-UHFFFAOYSA-N
rxn:4:196761:227107,Cc1cc(-c2ccc(C3CC(=O)CCO3)nc2)c(F)c(C2CC2)c1,OUAQZGLWHLMVPS-UHFFFAOYSA-N
rxn:4:181618:222947,Cc1ccc(-c2cnc(N3CCCC(O)C3)nc2Cl)cc1C(C)(F)F,TUUWXJIDZZZEHU-UHFFFAOYSA-N
rxn:4:217502:226853,COc1ccc(Cl)c(-c2cc(C)c3c(C#N)n[nH]c3c2)c1[N+](=O)[O-],VMZRQWABJDAYOL-UHFFFAOYSA-N
rxn:1:62688:28685,O=C1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)O1,CRXHLBCABPTKGD-UHFFFAOYSA-N
rxn:1:41570:5157,CC(Cc1c(Cl)cccc1Cl)c1cn(CC=Cc2nc(Br)ccc2O)nn1,XQKVPQSDGHJWSA-UHFFFAOYSA-N
rxn:1:49113:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCC(O)C(O)c4cccc5c4C(=O)OC5=O)nn3)cc21,HQANMTPYLSUIIA-UHFFFAOYSA-N
rxn:1:48181:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cc(Cl)ccc3Br)nn2)c(C)c1Br,RUHUSQCZKSCEGU-UHFFFAOYSA-N
rxn:1:51956:31526,Nc1cc(Cl)c(C2CC2CCn2cc(-c3cc(I)cc(I)c3)nn2)cn1,UYNZDKMVIGGXEV-UHFFFAOYSA-N
rxn:1:43326:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cc(F)cc([N+](=O)[O-])c4O)nn3)cc21,OKEVVCXIRCZXTB-UHFFFAOYSA-N
rxn:1:60111:2682,Clc1cc(Cl)c(-c2cn(I)nn2)cn1,ZVLANYOIPQWZDV-UHFFFAOYSA-N
rxn:1:62688:2766,CC(C)(CC(F)(F)F)c1cn(-c2cc(I)cc(I)c2I)nn1,FNNHIGHPOSVVPI-UHFFFAOYSA-N
rxn:1:43697:23883,OC[C@H]1CNC[C@H]1c1cn(-c2cc(Cl)ccc2I)nn1,USKALDPQHVQWGQ-PSASIEDQSA-N
rxn:1:62688:28814,NCCC1CC1c1ccccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,UCJSLPJEMGMVRQ-UHFFFAOYSA-N
rxn:1:43668:8639,NC1(c2cn(CC#Cc3cc(Br)ccc3O)nn2)CC2(CCCC2)C1,VAEBGYHHOIMBFJ-UHFFFAOYSA-N
rxn:1:62863:24238,O=C(CCl)Nc1nonc1-n1cc(-c2cc(Br)ccc2I)nn1,LJKVLBUQYGUYTL-UHFFFAOYSA-N
rxn:1:59878:23101,CC1(C)CNCC1c1cn(Cc2c(Br)cccc2Br)nn1,IUAZIHYCVFFJFE-UHFFFAOYSA-N
rxn:1:48694:1598,CC1(C)OI(n2cc(C(C#N)O[Si](C)(C)C)nn2)c2ccccc21,OIUOONDFEBRNND-UHFFFAOYSA-N
rxn:1:53819:31313,O=c1ccc(-c2cn(CCC3C(c4c(Br)cncc4Br)C3(F)F)nn2)n[nH]1,RNSVELAOZXESNZ-UHFFFAOYSA-N
rxn:1:46930:1749,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(-c2ccccc2CBr)nn1,ZRMFPVNOYORVEZ-UHFFFAOYSA-N
rxn:1:62688:19286,CC(c1c(O)cccc1F)n1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cn1,YNABMWSTYJUTNC-UHFFFAOYSA-N
rxn:1:62688:7216,Ic1cc(I)c(I)c(-n2cc(-c3cccnc3OC3CCNCC3)nn2)c1,MQVYCFMARWUZHM-UHFFFAOYSA-N
rxn:1:47230:7846,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)c(F)cc1Cl,FGJCGBOUXSGRDR-UHFFFAOYSA-N
rxn:1:60111:1335,Clc1cnc(-c2cn(I)nn2)c(Br)c1,SVFHUFNPGFNUFN-UHFFFAOYSA-N
rxn:1:45337:5741,CCC(Oc1ccccc1I)c1cn(-c2cc3cccc(Cl)c3oc2=O)nn1,QEHBTJYNPGHZPZ-UHFFFAOYSA-N
rxn:1:56566:24238,Nc1c(C(=O)O)cc(F)cc1C1CC1Cn1cc(-c2cc(Br)ccc2I)nn1,IMRWGMXQJLGFGR-UHFFFAOYSA-N
rxn:1:60111:11715,CC(C)(C#N)CCCc1cn(I)nn1,OVHWAZUFUCZVAN-UHFFFAOYSA-N
rxn:1:59847:1554,O=c1c(Br)cc(Cl)nn1Cc1cn([C@@H]2CCCCC[C@H]2I)nn1,BMPYPHTVJQUXQZ-VXGBXAGGSA-N
rxn:1:62688:14332,O=C(NCC(F)F)c1cncc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,UQNCQTFNJKOYMM-UHFFFAOYSA-N
rxn:1:62305:32306,Clc1cc(I)n(Cc2cn(-c3ccc(Br)nc3)nn2)n1,JJURTXKCDJZALP-UHFFFAOYSA-N
rxn:1:60111:1101,CC1CCCC1(O)c1cn(I)nn1,LVHRGQDHAUKXTP-UHFFFAOYSA-N
rxn:1:62688:17506,Cc1cc(C=O)nn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,HTXDGNRZRWAOKS-UHFFFAOYSA-N
rxn:1:45180:5155,Cc1ccc(C(C)Cc2cn(C3=C(Cl)C(=O)N(C)C3O)nn2)cc1Br,YKNLWQMYOAVETN-UHFFFAOYSA-N
rxn:1:41662:28579,Cc1ccc(-n2cc(C3(c4ccccc4Br)CCC3)nn2)cc1Br,XKFGKPCDYOILMW-UHFFFAOYSA-N
rxn:1:45202:39742,CCN1C(=O)C(Cl)=C(n2cc(C=NO)nn2)C1O,VLCKPGHJRTYYGY-UHFFFAOYSA-N
rxn:1:42187:24238,Cc1nc(Cl)ncc1C#CCn1cc(-c2cc(Br)ccc2I)nn1,SLORVEQTVMLCEX-UHFFFAOYSA-N
rxn:1:45191:2762,O=C1C(Cl)=C(n2cc(-c3cc(Cl)ncc3Br)nn2)C(O)N1C1CC1,OGQUMQQZYXJZFI-UHFFFAOYSA-N
rxn:1:62688:39388,Brc1cnn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)c1,WFGJFQCKTWSYEP-UHFFFAOYSA-N
rxn:1:44071:17749,Nc1cnc(Cl)c(C#CCCn2cc(-c3cc(N)c4c(c3)C3(CC3)C(=O)N4)nn2)c1,FZRSHIFBVTWRTN-UHFFFAOYSA-N
rxn:5:194944:223456:227031,N#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(C3CC3)cc2C#N)c1,VJPHRGMJDMVYJK-UHFFFAOYSA-N
rxn:5:182891:223149:227036,CCOc1cc2cn[nH]c2cc1-c1cccc2c1CCC2c1cc(C2CC2)ccc1C#N,HDPVQSRGHIYWOM-UHFFFAOYSA-N
rxn:5:182891:223369:227051,CCC(=O)c1ccc(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c(C)c1,NZQKVYAYIPWUNW-UHFFFAOYSA-N
rxn:5:198415:227828:223324,Cc1c(-c2cnc(-c3cc(C)c4cn[nH]c4c3)c3ccoc23)cccc1C1CC1,JMDREGIJWKRKRZ-UHFFFAOYSA-N
rxn:5:195462:223248:227995,COc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(C#N)c1C,LRCVEXWTUJHDQA-UHFFFAOYSA-N
rxn:5:194936:223456:225815,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CC2)cc1C(F)(F)F,CUDMYSHBVPXWSY-UHFFFAOYSA-N
rxn:5:194946:227058:226135,COc1ccc(C2CC2)cc1-c1cccc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,JYFCMCGJMQPGRT-UHFFFAOYSA-N
rxn:5:198451:227447:223456,O=c1ccc(-c2ccc(-c3c(F)ccc(C4CC4)c3F)c3cnoc23)n[nH]1,CUXLOESZUISSQS-UHFFFAOYSA-N
rxn:5:182891:223323:223329,Cc1cc2cn[nH]c2cc1-c1cccc2c1CCC2c1c(C)ccc2cn[nH]c12,KHYCPCXBNLAITJ-UHFFFAOYSA-N
rxn:5:195525:227107:228131,CCc1cc(-c2cc(F)cc(CC#N)c2)ncc1-c1cc(C)cc(C2CC2)c1F,XFZJHULBYZNQHV-UHFFFAOYSA-N
rxn:5:195464:227391:226135,Cc1cc(-c2cc(C3CC3)c(C#N)cc2C)c(C#N)c(-c2ccccc2-n2ccnc2)c1,PYHYNZCZAQISTI-UHFFFAOYSA-N
rxn:5:182824:226051:223456,O=c1ccc(-c2cccc3cc(-c4c(OC(F)(F)F)ccc(F)c4F)ccc23)n[nH]1,SYZLIXYMHRMPFR-UHFFFAOYSA-N
rxn:5:191908:223233:228757,COc1cnc(C)cc1-c1cc(CC#N)cc(-c2ccc(-c3ccn[nH]3)cc2)c1C,DCFSPGHSTKFTSL-UHFFFAOYSA-N
rxn:5:194934:227828:223370,C#Cc1nc(-c2ccc(F)c3[nH]ncc23)ccc1-c1cccc(C2CC2)c1C,RGWVYWXBULTQBR-UHFFFAOYSA-N
rxn:5:180879:227107:223375,C#Cc1cc(-c2cc(F)cc3[nH]ncc23)ccc1-c1cc(C)cc(C2CC2)c1F,IQMFUBMQKKWAIZ-UHFFFAOYSA-N
rxn:5:192965:228827:223456,Cc1cc(Oc2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cc(F)c(F)cc1C,AGYGKCURMREFCH-UHFFFAOYSA-N
rxn:5:198670:223112:223149,CCOc1cc2cn[nH]c2cc1-c1cccc2c(-c3c(C(C)C)ccc4[nH]ncc34)cncc12,FHAHFAYQPQTRPH-UHFFFAOYSA-N
rxn:5:192429:226136:223456,Cc1cc(C#N)c(-c2ccc(Oc3cccc(-c4ccc(=O)[nH]n4)c3)nc2)cc1C1CC1,KFZGNOHXPTWMAS-UHFFFAOYSA-N
rxn:5:182891:223456:226341,COc1cc(F)c(C(C)C)cc1C1CCc2c(-c3ccc(=O)[nH]n3)cccc21,ZZBMCTOXECKAEK-UHFFFAOYSA-N
rxn:5:194934:228659:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1ccc2cncn2c1,VBECFEZMEABRDL-UHFFFAOYSA-N
rxn:5:179756:225657:223456,Cc1cc(-c2ccccc2Oc2cccc(-c3ccc(=O)[nH]n3)c2)ccc1N1CCOCC1,UBFISQHMEWSRFR-UHFFFAOYSA-N
rxn:5:195460:223456:225454,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(C3=CCN(C)CC3)cc2)c1C#N,MIDDLHQWJGXZEZ-UHFFFAOYSA-N
rxn:5:195525:228606:223456,CCc1ccc(F)c(-c2cnc(-c3ccc(=O)[nH]n3)cc2CC)c1,HHCSRPGYUIYUBQ-UHFFFAOYSA-N
rxn:5:180882:227034:223324,C#Cc1cc(-c2c(C#N)cccc2C2CC2)ccc1-c1cc(C)c2cn[nH]c2c1,PYOQSWNFUXRBHG-UHFFFAOYSA-N
rxn:5:199129:223456:227102,CC(C)(C)c1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCCN=C3)c1,JVMGHKMDSJEYEO-UHFFFAOYSA-N
rxn:5:179981:227035:223456,Cc1cc(-c2cc(C#N)cc(C3CC3)c2)c(-c2ccc(=O)[nH]n2)cc1OC(C)C,ZCCOFAOBVDALQS-UHFFFAOYSA-N
rxn:5:198913:225450:223456,Cc1cc2c(-c3ccc(C(=O)C4CCCC4)cc3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,GJFYPJVYPHEOSG-UHFFFAOYSA-N
rxn:5:194934:228120:226044,C#Cc1nc(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)ccc1-c1cc(C)cnc1OCC,NAPSCWQJLRTCMD-UHFFFAOYSA-N
rxn:5:195464:229197:226135,Cc1cc(-c2cnn(C(F)F)c2)c(C#N)c(-c2cc(C3CC3)c(C#N)cc2C)c1,VFGQEDHKGQSBBA-UHFFFAOYSA-N
rxn:5:188957:226596:223456,CC(C)COc1cc(-c2ccc(=O)[nH]n2)ncc1-c1ccc(F)c(OC(C)C)c1F,FQNVVEWTHPLLPP-UHFFFAOYSA-N
rxn:5:195460:223456:225472,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cccc(N3CCCCC3C)c2)c1C#N,NZIBWXQPTSAIBU-UHFFFAOYSA-N
rxn:5:198444:227034:225508,Cn1nc(C2CC2)c2cc(-c3ccnc4occ(-c5c(C#N)cccc5C5CC5)c34)ccc21,LVJXTHFQLRGXRK-UHFFFAOYSA-N
rxn:5:181281:223324:227988,CCc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cccc(C2CC2)c1F,ZYKQNOBZOSDINN-UHFFFAOYSA-N
rxn:5:194946:227082:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc(-c2ccccc2N2CCCC2)c1C#N,CFWXHYHDXVOEFK-UHFFFAOYSA-N
rxn:5:197453:223456:228358,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cnn(-c2ccoc2)c1,CUCTVFBTABJHJA-UHFFFAOYSA-N
rxn:5:194936:223456:227513,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(OC)nc1OC,CBLMNRXUIRNXSD-UHFFFAOYSA-N
rxn:5:195527:223248:226826,CCc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C(F)(F)F)c2F)cn1,LITIFKLIPQTQLB-UHFFFAOYSA-N
rxn:5:195528:223456:225847,CCc1cnc(-c2ccc(=O)[nH]n2)cc1-c1cnn(-c2ccc(F)cc2C)c1,KFZDXWUPLDCWKY-UHFFFAOYSA-N
rxn:4:220564:228303,CCN(C)c1ncc(-c2n[nH]c([N+](=O)[O-])n2)cn1,QZXXIYPDVNBGGI-UHFFFAOYSA-N
rxn:4:211503:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(Cl)c3cn[nH]c3c2)cc(F)c1F,KSBLVLVULRGJMA-UHFFFAOYSA-N
rxn:4:195170:224831,O=[N+]([O-])c1c(F)ccc(Cl)c1-c1ccc(-c2ncon2)cc1C(F)(F)F,ACRQCNDPTWVRFB-UHFFFAOYSA-N
rxn:4:205357:226043,COc1c(F)cc(Cl)c(-c2c(C3CC3)ccnc2C#N)c1[N+](=O)[O-],IUBPTBCYJACVBW-UHFFFAOYSA-N
rxn:4:182709:227696,COC(=O)c1ccc(-c2cc(Cl)cc3c2OCC3=O)c(F)n1,VBQAKXNWNQYFFY-UHFFFAOYSA-N
rxn:4:181848:227655,CN(C)c1cc(-c2cccc([Si](C)(C)C)c2Cl)cc(F)c1F,XUSHGMZDMKKCIW-UHFFFAOYSA-N
rxn:4:191916:223386,COc1nc(OC)c(-c2cc(/C=N/O)ccc2Cl)cc1Cl,VIYGNIBJODFELM-REZTVBANSA-N
rxn:4:188408:227981,CC(C#N)Oc1ccc(-c2ccc(C3CC3)cc2Cl)cc1Cl,OXICFVVGGLIWCC-UHFFFAOYSA-N
rxn:4:181870:225011,C[Si](C)(C)c1c(F)ccc(-c2cccc(C3(C#N)CCCC3)c2F)c1Cl,ZCWJNAAWQWUPHH-UHFFFAOYSA-N
rxn:4:191772:226068,COc1cc(Cl)c([N+](=O)[O-])cc1-c1c(C)cc(C(C)(C)C)cc1C,STCCGLHYPBTZQO-UHFFFAOYSA-N
rxn:4:181698:222947,Cc1ccc(C2CC2)cc1-c1cnc(N2CCCC(O)C2)nc1Cl,ODWTTWXDKSFNME-UHFFFAOYSA-N
rxn:4:217468:227111,COc1nc(Cl)nc2c(-c3c(C)cc(C4CC4)cc3Cl)c[nH]c12,UXKTWVJFYONADH-UHFFFAOYSA-N
rxn:4:217561:226023,Cc1ccc2c(-c3ccc(Cl)c(OCC(F)F)c3F)n[nH]c2c1[N+](=O)[O-],WCAHWKUNNOJOOF-UHFFFAOYSA-N
rxn:4:212025:226043,COc1c(F)cc(Cl)c(-c2cc(C)c3[nH]ncc3c2)c1[N+](=O)[O-],SQLLDWKVHDVZGA-UHFFFAOYSA-N
rxn:4:205040:227524,COc1cc(-c2c(Cl)cc([N+](=O)[O-])cc2C#N)c(F)cc1C#N,MATAOXQURUIYIP-UHFFFAOYSA-N
rxn:4:208474:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(C3CC3)nn2)ccc1Cl,BOYMPXXGZGWQLX-UHFFFAOYSA-N
rxn:4:179590:224308,CC(C)Oc1c(Cl)ccc(-c2cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c2)c1F,FQRUKWNUOATSSI-UHFFFAOYSA-N
rxn:4:201265:228937,COC(=O)c1cc(-c2c(F)cnc(Cl)c2C)cc(C#N)c1[N+](=O)[O-],CIYLCTSUYPONKZ-UHFFFAOYSA-N
rxn:4:218514:228835,Cc1cc(Cl)c(F)c(-c2c(C)[nH]c3c(Cl)nc(C)nc23)c1,SZSTVYHANXIFGA-UHFFFAOYSA-N
rxn:4:191944:224302,Cc1cc(C(=O)C(F)(F)F)cnc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,GAFLFYUKWVGORK-UHFFFAOYSA-N
rxn:4:208448:227576,CCOc1c(Cl)cc(F)cc1-c1cc([N+](=O)[O-])c(Cl)nc1C,AXOWHWGWCCRNBH-UHFFFAOYSA-N
rxn:4:181710:222947,OC1CCCN(c2ncc(-c3cc(C4CCC4)ccc3F)c(Cl)n2)C1,UIURMXOEQNTAOP-UHFFFAOYSA-N
rxn:4:191769:228130,COc1c(-c2ccc(CC#N)cc2F)cc(Cl)cc1[N+](=O)[O-],YRUWWGZHLFAQBO-UHFFFAOYSA-N
rxn:4:183147:222947,OC1CCCN(c2ncc(-c3cccc4c3CCC43CC3)c(Cl)n2)C1,FPDDQBCYVPAUAI-UHFFFAOYSA-N
rxn:4:195249:228244,COc1cc(C)c(-c2c(F)c(F)cc([N+](=O)[O-])c2F)cc1Cl,RLILRUGBDPSFBP-UHFFFAOYSA-N
rxn:4:179631:222947,OC1CCCN(c2ncc(-c3cc(C4CC4)cc(C(F)(F)F)c3)c(Cl)n2)C1,QSDQTVZSNRPHPX-UHFFFAOYSA-N
rxn:4:214425:227111,Cc1cc(-c2c(C)cc(C3CC3)cc2Cl)cnc1C(C#N)C#N,JLPRJNYGLRWQKC-UHFFFAOYSA-N
rxn:4:210086:223165,CC(=O)Nc1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)c(Cl)c1C,DRUWCPPNPKLQNB-UHFFFAOYSA-N
rxn:4:174834:226667,CCOC(=O)C(=O)c1c(F)cc(-c2ccc(Cl)cc2-n2cccn2)cc1F,VUZAWGSXWFBPAO-UHFFFAOYSA-N
rxn:4:220564:226467,O=[N+]([O-])c1nc(-c2cc(F)c3ncccc3c2F)n[nH]1,GTTYPZXWBJBTBK-UHFFFAOYSA-N
rxn:4:208513:226336,Cc1c(-c2cc(C#N)c(C3CC3)cc2Cl)nc(C(=O)[O-])n1C,FMNSDTKWGOEWLX-UHFFFAOYSA-M
rxn:4:214418:228836,CCOC(=O)c1cnc(-c2cc(C)c(F)cc2Cl)nn1,YEPYWMFDZXKNNX-UHFFFAOYSA-N
rxn:4:208454:226337,Cc1nc(Cl)cc(-c2cc(C3CC3)cc(C#N)c2Cl)c1[N+](=O)[O-],XZKVYPZTCKOWDW-UHFFFAOYSA-N
rxn:4:198285:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(Cl)ncc(F)c1C,IYCBBKUAQIWYJT-UHFFFAOYSA-N
rxn:4:217357:228769,CCc1ncc(Cl)cc1-c1cc([N+](=O)[O-])c2c(Cl)n[nH]c2c1,BPRREMAGTDTWTE-UHFFFAOYSA-N
rxn:3:60338:12104:129189,CCc1cn(-c2cc(C(=O)N[C@H](CC3CC3)c3ccoc3)ccc2C(F)(F)F)nn1,AUCLENSPBKVQAM-GOSISDBHSA-N
rxn:3:60338:709:131490,CC=Cc1cn(-c2cc(C(=O)NC(CCC(C)C)c3cccc(C)c3)ccc2C(F)(F)F)nn1,UYLOITHVLKHZNZ-UHFFFAOYSA-N
rxn:3:50803:32621:112970,O=C(Nc1cccc2c1CCCCC2)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1,KJIXYUNLSJQYHV-LJQANCHMSA-N
rxn:3:50803:32416:108870,CCCc1ccc(C(F)(F)C(C)NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)cc1,HKZBAYJQUUEGTO-UHFFFAOYSA-N
rxn:3:59820:12104:94469,CCc1cn(-c2cc(C(=O)NCc3ccc(OC)cc3CC)cc(C(F)(F)F)c2)nn1,JFWSHYBOBHUSBS-UHFFFAOYSA-N
rxn:3:59820:2758:82077,Cc1ccccc1C1CC1C(C)NC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,JILLVQQLNRFXNI-UHFFFAOYSA-N
rxn:3:50803:8716:88303,CC(C)(CCc1ccccc1)CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,QWAXUALJMXMGOU-UHFFFAOYSA-N
rxn:3:60338:24229:89915,CC(C)(C)CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC4C(C3)C4(F)F)nn2)c1)c1ccco1,RTEPSGOTZXEOEN-UHFFFAOYSA-N
rxn:3:50803:927:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)CC1,UMFMACCTLLNMCS-UHFFFAOYSA-N
rxn:3:60338:927:136430,CC(c1ccccc1)C1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)CC1,RJFCXRBEYFFNMG-UHFFFAOYSA-N
rxn:3:56855:3057:142033,CONC(=O)c1ccc(C2CC2Cn2cc(CCc3ccc(C)cc3C)nn2)c(C(F)(F)F)c1,KEEZCQMRVJWNSV-UHFFFAOYSA-N
rxn:3:60338:11968:85916,Cc1cccc(C2CC2)c1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,YOPDRLWROBOYAF-UHFFFAOYSA-N
rxn:3:60338:11968:128684,CCC(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,JSRYJFSQLJWJIN-UHFFFAOYSA-N
rxn:3:60338:927:103418,CCC1(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)COC1,SUOFEFLKGZQVCN-UHFFFAOYSA-N
rxn:3:50803:3846:68674,O=C(NCC1(c2ccco2)CCCCC1)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,NLOVHUYQTNQRJY-UHFFFAOYSA-N
rxn:3:60338:11684:114067,CCCCc1cn(-c2cc(C(=O)NCc3ccccc3C3CC3)ccc2C(F)(F)F)nn1,YGCMIMIQYOUKRU-UHFFFAOYSA-N
rxn:3:60338:39496:135274,CC(C)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccc2c(c1)CCO2,AUTZJIYHBADJPS-UHFFFAOYSA-N
rxn:3:50803:2123:99855,Cc1ccccc1-c1ccc(CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)cc1,GVOCSEDFFUGRMD-UHFFFAOYSA-N
rxn:3:50803:8716:76732,COc1ccc(CC(C)CNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)cc1,UGQOCPFSIJKEIY-UHFFFAOYSA-N
rxn:3:50803:6549:110163,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCCc3ccc4ccccc4c3)cc2)nn1,BXBYQUUWLSFKOQ-UHFFFAOYSA-N
rxn:3:50803:2123:166504,O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1,MGVPQGQTFFBOQH-UHFFFAOYSA-N
rxn:3:50803:2758:98582,CC(Cc1cccc2c1CCOC2)NC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,ALAYWQGBOYIJIN-UHFFFAOYSA-N
rxn:3:60338:39714:87957,CC(C)(CC1Cc2ccccc2C1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCC#N)nn2)c1,ILTFEYLVDAKIAZ-UHFFFAOYSA-N
rxn:3:50803:32622:114671,Cc1ccccc1-c1cccc(C)c1NC(=O)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1,QOTOIQYNPLQQJD-NRFANRHFSA-N
rxn:3:59820:2758:94469,CCc1cc(OC)ccc1CNC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,XARUAGHTJQPLBV-UHFFFAOYSA-N
rxn:3:50803:32621:114671,Cc1ccccc1-c1cccc(C)c1NC(=O)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1,QOTOIQYNPLQQJD-OAQYLSRUSA-N
rxn:3:60338:39714:93230,C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCC#N)nn2)c1)c1cccc2c1CCO2,ZAJJHQYNBHXDSB-HNNXBMFYSA-N
rxn:3:60338:709:85650,CC=Cc1cn(-c2cc(C(=O)NC(C)C3CC4(CCC4)C3)ccc2C(F)(F)F)nn1,AMEVZGUXJULUFX-UHFFFAOYSA-N
rxn:3:60338:38590:133626,O=C(NC1CC2(CCC2)C12CCC2)c1ccc(C(F)(F)F)c(-n2cc(-c3cc(F)cc(F)c3)nn2)c1,PIYCEGZMRPARMW-UHFFFAOYSA-N
rxn:3:60338:32621:69103,O=C(NC1(C2CC3CCC2C3)CC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,ZIBDHGYFGLTFQB-IDWHDZOISA-N
rxn:3:42926:23186:125928,CC[C@H](CNC(=O)c1ccc(-c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)o1)c1ccccc1,UGSWBIOTVLJETE-JZWVFAODSA-N
rxn:3:50803:2123:119590,CC(C)(NC(=O)c1ccc(-n2cc(C3CCC(F)(F)C3)nn2)cc1)C(F)(F)c1ccccc1,PPLGODVGVHIKIF-UHFFFAOYSA-N
rxn:3:50803:32621:99855,Cc1ccccc1-c1ccc(CNC(=O)c2ccc(-n3cc([C@@H]4CCC(F)(F)C4)nn3)cc2)cc1,GVOCSEDFFUGRMD-HSZRJFAPSA-N
rxn:3:50803:12191:128639,COc1cc(C)c(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)c(C)c1,MTUHQHXPTPWMBZ-RBBKRZOGSA-N
rxn:3:50803:543:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc(-c3c(F)c(F)nc(F)c3F)nn2)cc1,SUPLVXUIPIRMAC-UHFFFAOYSA-N
rxn:3:60580:2990:132336,C=CC[C@@H](C(=O)NC1CC2CC1C1CC21)n1cc(-c2cc(F)c(C)cc2F)nn1,OKOLAJMPRHGGCH-GKKAQNFGSA-N
rxn:3:50803:808:135234,O=C(NCC1CC1c1ccc2occc2c1)c1ccc(-n2cc(CCCF)nn2)cc1,KOHPUCPQPYLDME-UHFFFAOYSA-N
rxn:3:50803:23186:87385,CC(CCNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)Cc1ccccc1,UBCIEMOXMVKQTM-FYQYPFLCSA-N
rxn:3:60338:8803:105065,C=CCCc1cn(-c2cc(C(=O)N[C@H]3CC[C@@H]3c3ccccc3)ccc2C(F)(F)F)nn1,DOZIVIRERGKTOW-CTNGQTDRSA-N
rxn:3:50803:11968:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc(CC3CC3)nn2)cc1,UGDZALRHVWAGLD-UHFFFAOYSA-N
rxn:3:41420:14985:142033,CONC(=O)c1ccc(C=CCn2cc(Cc3ccccc3C)nn2)c(C(F)(F)F)c1,WYICPBDKMVCMFZ-UHFFFAOYSA-N
rxn:3:50803:39714:85583,N#CCCCc1cn(-c2ccc(C(=O)NC3(C4Cc5ccccc5C4)CC3)cc2)nn1,NUOKWWAMYMGBHK-UHFFFAOYSA-N
rxn:3:50803:32622:88025,O=C(NC1(Cc2ccccc2)CCC1)c1ccc(-n2cc([C@H]3CCC(F)(F)C3)nn2)cc1,ONDXLLXGEFFEKS-FQEVSTJZSA-N
rxn:3:60338:11968:114835,CC(C)(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1)c1ccc2occc2c1,ORJBUCBAKBQNOV-UHFFFAOYSA-N
rxn:3:50803:23188:136424,N#CC1(Cc2cn(-c3ccc(C(=O)NC4CCCC5(CC5)C4)cc3)nn2)CC(F)(F)C1,GSIAVOLIBINLKH-UHFFFAOYSA-N
rxn:3:50803:6549:95829,COc1cccc2c1[C@H](NC(=O)c1ccc(-n3cc(CC(C)(C)C#N)nn3)cc1)CC2,LOEACGFPLNVQBP-HXUWFJFHSA-N
rxn:3:60580:27844:108763,C=CC[C@@H](C(=O)NC12CCC(F)(CC1)C2)n1cc(-c2ccc3c(F)cccc3n2)nn1,LQRGBQADLVHGPV-RBKXMNCYSA-N
rxn:3:47746:12104:70417,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCC(F)(F)C45CC(C4)C5)cn(C4CC4)c3c2F)nn1,YALGYCYJTUURMR-UHFFFAOYSA-N
rxn:3:50803:32195:80394,O=C(NCC1(Cc2ccccc2)CC1)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1,DBEKXHITLCEBTD-UHFFFAOYSA-N
rxn:3:50803:808:101469,COc1cc(C)c(C(F)(F)CNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)cc1C,OPTWPBJWQDPMSR-UHFFFAOYSA-N
rxn:3:60582:38590:112736,C=CC[C@H](C(=O)NC1COCCC12CCC2)n1cc(-c2cc(F)cc(F)c2)nn1,WQFKUBKGDOGRQN-MRTLOADZSA-N
rxn:3:60338:3205:108030,O=C(NC1(CC2CCCCC2)CC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,OVKQYIBHTKZJOX-UHFFFAOYSA-N
rxn:3:60338:6155:85837,Cc1ccccc1C(CCOC(C)(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,ISWZQNMHYCWWGF-UHFFFAOYSA-N
rxn:3:60338:32167:95130,Cc1ccccc1CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cnnn4C(F)F)nn3)c2)CC1,ACDCNKDLMHGQMY-UHFFFAOYSA-N
rxn:3:60338:32621:92274,C[C@H](COCc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,VAEAQEXUASCDKO-VQIMIIECSA-N
rxn:3:60338:11968:172492,O=C(Nc1c(-c2ccccc2)cccc1-c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,BJZVWPSGEDGVQI-UHFFFAOYSA-N
rxn:3:50803:6549:125531,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCc3cccc(C4CCC4)c3)cc2)nn1,YXFXARMDOAAQBX-UHFFFAOYSA-N
rxn:3:60338:3846:124228,Cc1ccc([C@@H](CC2CC2)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(F)C4)nn3)c2)c(C)c1,CILIBRIGQPDUMA-YABDQXBESA-N
rxn:3:50803:23188:126578,C[C@@H]1C[C@]1(Cc1ccccc1)NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,BIBRLOWKRFPOHO-IQGLISFBSA-N
rxn:3:60580:38333:139418,C=CC[C@@H](C(=O)NC1(C2(OC)CCC2)CC1)n1cc(-c2cccc(F)c2)nn1,VCLLFEDMCGUGDY-SFHVURJKSA-N
rxn:3:60580:14349:90337,C=CC[C@@H](C(=O)NC1C2(CC2)C12CC2)n1cc(-c2cccc(-c3ncccc3C)c2)nn1,ZZIRRAVNURNJIL-NRFANRHFSA-N
rxn:3:50803:927:86653,COc1ccc(CCNC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)c2ccccc12,NCXNNQNFFYOGTC-UHFFFAOYSA-N
rxn:3:60338:3205:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,KGUSCKIPLSTFSB-UHFFFAOYSA-N
rxn:3:60340:8716:133684,Cc1cc(C(=O)NCC(C)(C)c2ccccc2)ccc1-n1cc(C2CC2(F)F)nn1,XRFGUXHJXTXQRR-UHFFFAOYSA-N
rxn:3:60338:3205:93910,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1)[C@@H]1C[C@H]1c1ccccc1,PYPFVDXMOFXCCS-LBTAZEDMSA-N
rxn:3:50803:927:75908,CC(C)CC(NC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1)C1(c2ccccc2)CC1,ZQRSSEKLRNEXGT-UHFFFAOYSA-N
rxn:3:50803:927:121426,COc1ccc(OCC(NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)C(C)(C)C)cc1,NBEGSIKIGULVPT-UHFFFAOYSA-N
rxn:3:50803:32416:102875,CC1(C#N)CC(c2cn(-c3ccc(C(=O)N[C@@H]4[C@H]5CC[C@H](C5)[C@H]4c4ccccc4)cc3)nn2)C1,JYUIBAICCSNYSE-YCYQLVKBSA-N
rxn:3:60580:2934:87112,C=CC[C@@H](C(=O)NC(C)C(C)C1CC1)n1cc(-c2ccc(F)c(F)c2F)nn1,JNSBCZWGYXHLEQ-MFGLSYLJSA-N
rxn:5:180143:223456:223341,Cc1ccc(-c2ccc(=O)[nH]n2)cc1Oc1ccc(-c2ccc3c(c2)CC(=O)N3)cc1,NTHPNWDCLIEVML-UHFFFAOYSA-N
rxn:5:194934:228537:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2occc12,CIMHTBUZEDCJAE-UHFFFAOYSA-N
rxn:5:181957:227162:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc3ccccc3nc2F)cc1,KHMZOLGALQWIRO-UHFFFAOYSA-N
rxn:5:194934:227675:228369,C#Cc1nc(-c2cc([N+](=O)[O-])ccc2C)ccc1-c1cc(OC)c(C)c(F)c1F,AQPDZHWQGZOBMR-UHFFFAOYSA-N
rxn:5:196412:223248:229106,Cc1cnc(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(-c3cnco3)c2C)c1,KTFIMBXUVWVQDG-UHFFFAOYSA-N
rxn:5:182636:223456:223396,O=c1ccc(-c2ccc(-c3ccc4c(c3)NCC4)c3ccoc23)n[nH]1,QQTUDAYLKWFYMB-UHFFFAOYSA-N
rxn:5:180879:227107:223373,C#Cc1cc(-c2c(F)ccc3[nH]ncc23)ccc1-c1cc(C)cc(C2CC2)c1F,AKQNNEMQTFMINB-UHFFFAOYSA-N
rxn:5:181418:227107:223459,COc1cc(-c2cc(C)cc(C3CC3)c2F)c(C)cc1-c1[nH]ncc1C,FRJFVSTWHBKXMS-UHFFFAOYSA-N
rxn:5:181409:223456:229312,Cc1nocc1-c1cc(-c2ccc(=O)[nH]n2)ccc1C1CC1,IDRUMHNSVAXYNM-UHFFFAOYSA-N
rxn:5:180880:223456:223397,C#Cc1cc(-c2ccc3c(c2)CCN3)cc(-c2ccc(=O)[nH]n2)c1,DIFYKQHMHUBQQZ-UHFFFAOYSA-N
rxn:5:198685:227859:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2ccn(C)c2c1,PYQRRYPIGMLKCC-UHFFFAOYSA-N
rxn:5:181409:223456:225662,O=c1ccc(-c2ccc(C3CC3)c(-c3cnc(F)c(-c4ccccc4)c3)c2)n[nH]1,KUHPRGZDWJLHGE-UHFFFAOYSA-N
rxn:5:194934:226766:227284,C#Cc1nc(-c2cc(C#N)ncc2C2CC2)ccc1-c1cc(C)ccc1OC(F)(F)F,ZJQNOUFBTBKQDM-UHFFFAOYSA-N
rxn:5:194936:223456:226084,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)C(=O)CCCC2,OGCPKDOMUGSQIT-UHFFFAOYSA-N
rxn:5:182895:225652:223456,CC1CCCN(c2cncc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CCC4)c2)C1,JOHQRONDAXCFQE-UHFFFAOYSA-N
rxn:5:183061:222979:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cccc(Nc3ccccn3)c2)C1=O,NGWZZAKTCMIHCB-UHFFFAOYSA-N
rxn:5:198750:227736:223456,Cc1ncc(C(F)(F)F)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,MEAKWUQQIBYROU-UHFFFAOYSA-N
rxn:5:196765:228696:223456,COCc1ccc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)cn1,RZJOHCMNRPPLBT-UHFFFAOYSA-N
rxn:5:181958:225656:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cncc(N3CCCCC3C)c2)c1,ZFFPRYMMLQPBPH-UHFFFAOYSA-N
rxn:5:195924:223456:228575,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)ccc1C#N,YQDYIANMHVBTMD-UHFFFAOYSA-N
rxn:5:194934:226941:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2cnc(C)cc12,HCOUYSVKXGNMLQ-UHFFFAOYSA-N
rxn:5:198913:225843:223456,Cc1cn(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc4[nH]c(C)cc34)c(F)c2)cn1,SWZPGQCTSPTICV-UHFFFAOYSA-N
rxn:5:197761:223456:227996,CC(=O)c1ccc(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)c(C)c1,QLTNRRUBHNBRMN-UHFFFAOYSA-N
rxn:5:198435:225511:223456,COc1cc(C)c2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)ccc2n1,IARYJUCUHSGJHZ-UHFFFAOYSA-N
rxn:5:182505:223248:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1cc(C)ccc1-c1cnc2[nH]c(=O)ccc2c1,JJIPBYDFNWSERI-UHFFFAOYSA-N
rxn:5:194934:227982:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)cc(OC)c1C,DQEUBXGNJFJKLR-UHFFFAOYSA-N
rxn:5:195467:227821:223248,CCc1c(C)cc(C)cc1-c1c(C)cc(C#N)cc1-c1cnc2[nH]c(=O)ccc2c1,UZKNYLFUPRJIFR-UHFFFAOYSA-N
rxn:5:180880:223456:226328,C#Cc1cc(-c2ccc(C(C)(C)C#N)c(F)c2)cc(-c2ccc(=O)[nH]n2)c1,VYEDVRFQFMEURV-UHFFFAOYSA-N
rxn:5:199060:223248:226058,Cc1cc2c(-c3cnc4[nH]c(=O)ccc4c3)ccnc2cc1-c1c(C(C)C)cccc1C(C)C,LURCXCHSJLBHFC-UHFFFAOYSA-N
rxn:5:195914:223315:223456,Cc1ccc2[nH]ncc2c1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)on2)cc1,RGZBFIDTBCSSLD-UHFFFAOYSA-N
rxn:5:199076:227837:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c3ccc(C)cc23)cc(C2CC2)c1,FKWUOINQSYRTEF-UHFFFAOYSA-N
rxn:5:195924:223456:227130,O=c1ccc(-c2cc(-c3ccc(-c4ccoc4)cc3)c(-c3ccoc3)cn2)n[nH]1,YLHCCUKYHAICCC-UHFFFAOYSA-N
rxn:5:195790:223456:229197,O=c1ccc(-c2cc(C3CC3)c(-c3cnn(C(F)F)c3)cn2)n[nH]1,FCHSVUZHTBANPL-UHFFFAOYSA-N
rxn:5:181280:228069:223456,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(F)c2ccoc12,MVIVKOSMKHYDTI-UHFFFAOYSA-N
rxn:5:198750:223456:227108,O=c1ccc(-c2cnc3c(-c4cc(C5CCC5)ccc4F)cccc3c2)n[nH]1,HACKHMOLYDFFFK-UHFFFAOYSA-N
rxn:1:43373:23215,CCCC(c1cnn[nH]1)n1cc(-c2ccc(Br)c(CBr)c2)nn1,TVZNSCIDWVGQQB-UHFFFAOYSA-N
rxn:1:61778:17764,Cc1n[nH]nc1Cn1cc(-c2cc(I)c3c(c2)C(C(C)C)C(=O)N3)nn1,CAYFXZCIXIIFKJ-UHFFFAOYSA-N
rxn:1:42667:5580,CC(C)(Oc1cccc(I)c1)c1cn(CC#Cc2c(Cl)cc(N)cc2Cl)nn1,XPURYNCLRUUJHK-UHFFFAOYSA-N
rxn:1:47230:37820,Cc1cc(F)cc(-c2cn(CC(O)C(O)c3cc(Cl)c(Cl)cc3Cl)nn2)c1Cl,YDNRDJSAYQEVLI-UHFFFAOYSA-N
rxn:1:54185:31313,Nc1ccc(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c(Cl)c1Cl,JLDNGPLLVVPUOM-UHFFFAOYSA-N
rxn:1:61379:8693,CCOC(=O)C(=O)Cn1cc([Si](C)(C)CCCI)nn1,LIZBGDIRIDOKAC-UHFFFAOYSA-N
rxn:1:49433:16788,CCc1c(Br)cnn1Cc1cn(C2(CI)CNC2)nn1,JGHAAIKXHYDTTH-UHFFFAOYSA-N
rxn:1:62688:11280,N#CC1(C(=O)NCc2cn(-c3cc(I)cc(I)c3I)nn2)CC1,KJYBOXYYPTZXNR-UHFFFAOYSA-N
rxn:1:55948:2249,CC1CCC(N)(c2cn(CCI)nn2)CC1,VUDHHPGSJFLMHC-UHFFFAOYSA-N
rxn:1:62321:5215,CCOc1c(Cl)cc(Cl)cc1C(C)Cc1cn(-c2cnc(Cl)c(Br)c2)nn1,CZLVRIKGQLADQU-UHFFFAOYSA-N
rxn:1:62688:31622,CNC(=O)N1CCCCC1c1cn(-c2cc(I)cc(I)c2I)nn1,RKUOAKVAKCZHFC-UHFFFAOYSA-N
rxn:1:62688:7113,CNCCC(C)c1cn(-c2cc(I)cc(I)c2I)nn1,TYLGMMVLUYCCKY-UHFFFAOYSA-N
rxn:1:42187:23620,Cc1nc(Cl)ncc1C#CCn1cc(C(C)CCI)nn1,KSGSWHVWBJJBQA-UHFFFAOYSA-N
rxn:1:62688:1436,Cc1cc(C(=O)O)ccc1N(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,SDHJQJBJRRMIRU-UHFFFAOYSA-N
rxn:1:60071:26395,Cc1cc(-n2cc(C3CC(=O)N(c4c(Cl)cncc4Cl)C3)nn2)cc(C)c1I,WJJVMDFDANDMSF-UHFFFAOYSA-N
rxn:1:41727:31313,O=c1ccc(-c2cn(CC=Cc3c(Br)cccc3Br)nn2)n[nH]1,RAQMBKNMCNYKLD-UHFFFAOYSA-N
rxn:1:41678:1398,CCC(O)(C=CCl)c1cn(CC=Cc2cc(Cl)cc(Br)c2O)nn1,WYQORUCLPHYZCJ-UHFFFAOYSA-N
rxn:1:56577:17748,Cc1cc(C(=O)O)c(N)c(C2CC2Cn2cc(-c3cc(I)c4c(c3)C3(CC3)C(=O)N4)nn2)c1,MNYPWPCAIQIAMZ-UHFFFAOYSA-N
rxn:1:62688:1874,CC(C)(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCCC1,DXFSFSGWSGDRIT-UHFFFAOYSA-N
rxn:1:42476:26401,O=Cc1ccc(Cl)c(C#CCn2cc(C3CC(=O)N(c4c(Cl)ccnc4Cl)C3)nn2)c1,CUCPUULPXODPSI-UHFFFAOYSA-N
rxn:1:47483:23214,N#CCc1cc(Cl)ccc1-c1cn(CC(O)C(O)c2cc(Cl)c(N)cc2Cl)nn1,UXUXIIWZPFNJRT-UHFFFAOYSA-N
rxn:1:48694:5149,CCC(Cc1cn(I2OC(C)(C)c3ccccc32)nn1)c1ccc(O)cc1C,WYQMEQBUVIHMJT-UHFFFAOYSA-N
rxn:1:61592:2606,CC1(C)OB(c2cncc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)c2)OC1(C)C,IPGQRGBYKVOGHR-LSDHHAIUSA-N
rxn:1:49163:771,ClCc1cnc(Cl)c(-n2cc(CCC3(CCI)N=N3)nn2)c1,BWGMYMKYGBWQJM-UHFFFAOYSA-N
rxn:1:48094:3031,O=C(CCl)Nc1cccc(-n2cc(-c3c(Br)cccc3Br)nn2)c1,XPGZTVGULCPMEI-UHFFFAOYSA-N
rxn:1:62688:31814,CN(C)CC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,VBSZSNDAELANDF-UHFFFAOYSA-N
rxn:1:49432:1997,Brc1ncc(-c2cn(C3(CI)CCNC3)nn2)cn1,VPEICMLNAFSYJZ-UHFFFAOYSA-N
rxn:1:62276:1554,O=c1c(Br)cc(Cl)nn1Cc1cn(-c2c(F)c(F)c(CBr)c(F)c2F)nn1,OXRWPUZYECSHEV-UHFFFAOYSA-N
rxn:1:62305:1554,O=c1c(Br)cc(Cl)nn1Cc1cn(-c2ccc(Br)nc2)nn1,BPWMXYDXFJMKEH-UHFFFAOYSA-N
rxn:1:62688:31623,OC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC2CC2C1,FXUXVGSQVFLRFE-UHFFFAOYSA-N
rxn:1:59968:1069,O=C1OCC(n2cc(-c3cc(F)ccc3Br)nn2)=C1Br,QQTDQMYGWJADIZ-UHFFFAOYSA-N
rxn:1:62688:6331,OC(CNCc1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,OABHTKYUNCKHPW-UHFFFAOYSA-N
rxn:1:52703:37877,Cc1c(F)ccc(-c2cn(CCC3CC3c3cc(Cl)cc(C=O)c3O)nn2)c1C,NMEXDRWBWPNROE-UHFFFAOYSA-N
rxn:1:55519:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4cnc(C#N)nc4)nn3)cc21,FBZUPXULDIYMPH-UHFFFAOYSA-N
rxn:1:55474:3595,CC(C)c1cc(I)cc(C#N)c1OCc1cn(CC2CC2c2nc(Br)ccc2O)nn1,DVLQESNAJXSQJZ-UHFFFAOYSA-N
rxn:1:57541:22701,CCc1nn(-c2cncc(-c3cn(CCCc4cnc(O)cc4C)nn3)c2)c(I)c1I,WPKUSDVYQGDYAY-UHFFFAOYSA-N
rxn:1:43688:3595,CC(C)c1cc(I)cc(C#N)c1OCc1cn(CC#Cc2nc(Cl)ccc2O)nn1,AMLVSOZYHRNSAC-UHFFFAOYSA-N
rxn:1:65438:39290,CCC(C)(N)Cc1cn(Cc2ccc(I)c(Cl)c2)nn1,NGZAEMQYETVZNV-UHFFFAOYSA-N
rxn:2:133962:139273,CCC(Nc1[nH]nc(CC(C)C(C)(C)C)c1C)c1c(C)cccc1C,SZGBJDRBKPGORM-UHFFFAOYSA-N
rxn:2:79704:169969,COc1cc(-c2ccc3c(c2)C(Nc2onc(C(C)C)c2C)CCC3)cc2[nH]ccc12,FMJOWQCBIQGBNF-UHFFFAOYSA-N
rxn:2:110360:169028,COc1cc(C)c(-c2ccc3c(c2)CCC(Nn2c(=O)[nH][nH]c2=O)C3)cc1C,SLMSTLDBWBYHNI-UHFFFAOYSA-N
rxn:2:153842:144193,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2c[nH]c3nccc(C4CC4)c23)cc1,CMEYUFVFXDEDJR-UHFFFAOYSA-N
rxn:2:148549:125338,CC#CC(Nc1cc(C)c(C(F)(F)c2nnn[nH]2)cc1C)C(C)(C)C,VBZMUKCANVIPAV-UHFFFAOYSA-N
rxn:2:127178:124582,CCC(Nc1cccn(CC2CCCC2)c1=O)c1ccccc1C(C)C,JWVJTTQUHAUMGI-UHFFFAOYSA-N
rxn:2:157098:115610,Cc1[nH]nnc1C(C)Nc1ccc(Oc2cccc(C(C)(C)C)c2)cn1,YZEZDTRWPJNAEQ-UHFFFAOYSA-N
rxn:2:121000:93763,Cc1ccccc1C(CNc1[nH]nc(C2CCCCCC2)c1C)C(C)C,XJEDUQMIVDGJAG-UHFFFAOYSA-N
rxn:2:125298:143059,Cc1ccccc1-c1ccc2c(c1)C(Nc1cccn3c(C4CCC4)nnc13)CO2,MZBXKPDSQHMIAE-UHFFFAOYSA-N
rxn:2:139209:172801,CC(C)C(Nc1n[nH]c(=O)[nH]1)c1ccc(-c2cccc3ccccc23)cc1,XIZBGKLCSGKJMJ-UHFFFAOYSA-N
rxn:2:108599:171023,CCC(CC)c1nnc2c(NC(c3ccccc3)c3ccccc3C(C)C)nccn12,KQMDKYIEZBMORN-UHFFFAOYSA-N
rxn:2:77480:147925,Cn1c(=O)cc2c3c(cccc31)C(Nc1cccc(-c3nncn3C3CC3)c1)c1ccccc1-2,GYMRAQNPYWDKRE-UHFFFAOYSA-N
rxn:2:167192:79734,CCn1cc(-c2ccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(OC)cc3OC)cc2)cn1,GCTVLEDINBFKEF-UHFFFAOYSA-N
rxn:2:139209:171246,Cc1cc(-c2ccc(-c3ccco3)cc2)ccc1C(C)Nc1n[nH]c(=O)[nH]1,PMLPCPFNFGDQIA-UHFFFAOYSA-N
rxn:2:153796:92337,CCc1cc(C(F)(F)c2nnn[nH]2)ccc1NC1CCc2[nH]ccc2C1,YWWYEUXYCOISJM-UHFFFAOYSA-N
rxn:2:116649:170991,Cc1c(C(C)(C)C)n[nH]c1NC1CCCc2ccc(-c3cccc4c(C)[nH]nc34)cc21,QKEIAAYNXRNKGR-UHFFFAOYSA-N
rxn:2:135685:155785,CCn1nnnc1-c1ncccc1NC(C)c1ncccc1-c1cccnc1OC(C)C,GOIYXJHRPPUFBO-UHFFFAOYSA-N
rxn:2:170622:109244,Cc1cc(NC(c2cn[nH]c2)C(C)C)ccc1Oc1ccccc1C(C)C,KDBYONKALFHKFV-UHFFFAOYSA-N
rxn:2:76493:152301,CCN1CCc2n[nH]c(NC3CCc4ccc(-c5cc(OC)c6nccn6c5)cc43)c2C1,ZTOMXYFGYLLYBZ-UHFFFAOYSA-N
rxn:2:108599:73309,CCC(CC)c1nnc2c(NC(CC(C)(C)C)c3ccc(C)c(C)c3)nccn12,GVWAASDPXUHTHO-UHFFFAOYSA-N
rxn:2:135685:171338,CCn1nnnc1-c1ncccc1NC1CCc2cc(C)c(-c3cccc4c3ccn4C)cc21,BVVSCBYEGUGUMM-UHFFFAOYSA-N
rxn:2:147486:161575,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc2cccc3c2c1CC3,XTPOZJBYWKCNBK-UHFFFAOYSA-N
rxn:2:150552:152551,COc1ccc(C)cc1Cn1[nH]c(=O)cc1NC(C)c1ccc(-n2ccc(=O)cc2)cc1,SHDBGECDZPFATK-UHFFFAOYSA-N
rxn:2:152191:168151,Cc1cc(C)c(Cn2[nH]c(=O)cc2NC(C)c2cc(-c3cnoc3C)ccn2)cc1C,IGBMFDRHSGTWGA-UHFFFAOYSA-N
rxn:2:101515:149100,CCOc1cc(NC(C)c2ccc(OC)c3[nH]c(=O)ccc23)cnn1,WPFOVDRFVGDAGP-UHFFFAOYSA-N
rxn:2:141733:159006,Cc1c(C2CCC2)n[nH]c1NC1CCOc2ccc(-c3cccc4[nH]ncc34)cc21,GMKQOIVUWBKFAL-UHFFFAOYSA-N
rxn:2:167596:168542,CCCn1cc(-c2cc(C(C)Nc3cc(=O)[nH]n3C(C)c3ccc(C)c(C)c3)ccc2OC)cn1,QBTQITYALAJNIX-UHFFFAOYSA-N
rxn:2:125488:124582,CCC(C)Cn1cccc(NC(CC)c2ccccc2C(C)C)c1=O,IDNDWWOSRBIBKT-UHFFFAOYSA-N
rxn:2:127801:142286,COc1ccc(C(C)Nc2cc(=O)[nH]n2CC2CCC2)cc1-c1ccn2ncnc2c1,ISIATUVRBQYZSD-UHFFFAOYSA-N
rxn:2:130925:147960,Cc1ccc(-c2ccc3c(c2)C(Nc2c(C)ccn4c(C(C)C)nnc24)CCC3)o1,HYRKQSGXQZLQAY-UHFFFAOYSA-N
rxn:2:140661:89938,Cc1cccc(C)c1C(Nc1nccn2c(CC3CCCC3)nnc12)C(C)(C)C,CJHZLJHTGKZEHR-UHFFFAOYSA-N
rxn:2:138879:148208,Cc1nc2c(NC(C)c3cnc4ccc(-c5ccnn5CCC(C)C)nn34)n[nH]c(=O)n2n1,ULUSJKMEPBJIIB-UHFFFAOYSA-N
rxn:2:96458:164535,Cc1c(CC(C)(C)C)n[nH]c1NC1CCCc2ccc3ccccc3c21,ODDAJZFVOIRYAG-UHFFFAOYSA-N
rxn:2:109486:104272,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC(CCC(C)C)c1ccoc1,ITKMFFZEKQYXSF-UHFFFAOYSA-N
rxn:2:96458:156270,Cc1cccc2c1C(Nc1[nH]nc(CC(C)(C)C)c1C)c1c(C)cccc1-2,SQSIHAKQFIIAJN-UHFFFAOYSA-N
rxn:2:157668:86858,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(OCC(C)(F)F)c2)cc1C,SHDFBYHNFSQHKN-UHFFFAOYSA-N
rxn:2:157363:99393,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc3cnoc3c2)cc1C,YANIACIWPWHOCN-UHFFFAOYSA-N
rxn:2:146810:109244,CCCc1nn(-c2cncc(C(C)C)c2)cc1NC(c1cn[nH]c1)C(C)C,ZNNKUPDRLNEAPB-UHFFFAOYSA-N
rxn:1:43688:19096,Oc1ccc(Cl)nc1C#CCn1cc(-c2ccnn2Cc2cc(F)ccc2I)nn1,WEOFOYAHORWKAK-UHFFFAOYSA-N
rxn:1:62688:11751,Ic1cc(I)c(I)c(-n2cc(CC3CCNCC3)nn2)c1,SBJSTCKOFOOGPU-UHFFFAOYSA-N
rxn:1:59239:2695,Cc1c(N)ccc(CCCCn2cc(-c3cc(Cl)nc(Cl)c3)nn2)c1Cl,PONNRZXEUWNWTF-UHFFFAOYSA-N
rxn:1:62588:5149,CCC(Cc1cn(C2CCCC2I)nn1)c1ccc(O)cc1C,DGVNRVGZOLKSKQ-UHFFFAOYSA-N
rxn:1:59847:94,CC1OCCC1c1cn([C@@H]2CCCCC[C@H]2I)nn1,KRFUBLOYAHJLGF-UAKHECDHSA-N
rxn:1:60111:11946,CC(O[Si](C)(C)C)c1cn(I)nn1,DQKYPFUQRXJFSH-UHFFFAOYSA-N
rxn:1:43741:17765,CC(C)C1C(=O)Nc2c(N)cc(-c3cn(CC#Cc4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc21,DDLOQTDSABNSIY-UHFFFAOYSA-N
rxn:1:52104:347,Oc1ccc(Cl)nc1C1CC1CCn1cc(Cc2cccc(I)c2)nn1,RPKVFVLDAKPZCO-UHFFFAOYSA-N
rxn:1:62688:3733,Cc1ncc(N)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,NGJNPNPZFMXKKE-UHFFFAOYSA-N
rxn:1:47492:2902,COc1nc(Cl)ccc1-c1cn(CC(O)C(O)c2cc(Cl)c(N)c(Cl)c2)nn1,ASVCTLFQQGYYLT-UHFFFAOYSA-N
rxn:1:62688:31826,Nc1ncc(Cl)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1Cl,ANOLCIVPOKLYCQ-UHFFFAOYSA-N
rxn:1:55502:24238,Cc1cc(O)ncc1C1CC1Cn1cc(-c2cc(Br)ccc2I)nn1,GYLSHZVOMHCZRE-UHFFFAOYSA-N
rxn:1:61592:16497,O[C@H](CCl)[C@H](CCl)n1cc(-c2ccc(-n3ncc(Br)c3C3CC3)cc2)nn1,XFUXYQCHWAKGMH-DLBZAZTESA-N
rxn:1:45213:5995,CCCN1C(=O)C(Cl)=C(n2cc(C(C)n3cc(-c4ccccc4I)cn3)nn2)C1O,CDDYPFNYMPAAGW-UHFFFAOYSA-N
rxn:1:43696:23834,N[C@@H]1CC[C@@H]1c1cn(CC#Cc2c(Br)cc(F)cc2Br)nn1,QESBASLEVLNWBN-SMDDNHRTSA-N
rxn:1:60812:38759,Cc1cc(C)c(-c2cn([C@@H]3CCC[C@H]3OC(=O)Cl)nn2)c(C)c1Br,BIJXYMAOTSKBAG-ZIAGYGMSSA-N
rxn:1:41718:12168,COC1(c2cn(-c3cc(Br)ccc3I)nn2)CCNCC1,ORXPJORAQCRZQK-UHFFFAOYSA-N
rxn:1:59598:39481,Cc1ccc(C(Cn2cc(COCCI)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)cc1,LINCXYJALHYYDD-UHFFFAOYSA-N
rxn:1:60111:2102,O=C(CC1CCCNC1)c1cn(I)nn1,GLHVWQZFNSLRMW-UHFFFAOYSA-N
rxn:1:55482:36322,COc1ccc(Br)cc1Cn1cc(-c2cccc(-c3c[nH]c(=O)cc3C)c2)nn1,LXQVJVOZXWQUKC-UHFFFAOYSA-N
rxn:1:62321:8693,C[Si](C)(CCCI)c1cn(-c2cnc(Cl)c(Br)c2)nn1,FWCPWOXUXBWLNB-UHFFFAOYSA-N
rxn:1:52240:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cccc(O)c4C=O)nn3)cc21,BEIOYZVAJFOWHY-UHFFFAOYSA-N
rxn:1:43615:38380,CC1(C)OB(c2ccc(C#CCn3cc(CCl)nn3)nc2)OC1(C)C,BYVUWTZVIDBVQX-UHFFFAOYSA-N
rxn:1:62588:24354,O=C1NCC2(c3cn(C4CCCC4I)nn3)CCC12,TVUZRQUJMGSWHU-UHFFFAOYSA-N
rxn:1:52337:817,N#Cc1ccc(-c2cn(CCC3CC3c3cc(Cl)cc(Cl)c3O)nn2)c(Cl)c1,CMAUBBHKTIKCJL-UHFFFAOYSA-N
rxn:1:61887:3168,NC12CCC(n3cc(-c4cc(Br)cc(F)c4O)nn3)(CC1)C2,FWNUIXXQZBICPA-UHFFFAOYSA-N
rxn:1:52343:38145,Oc1c(Br)cc(Cl)cc1C1CC1CCn1cc(-c2cc(I)ccc2Cl)nn1,RMOHMDYJWWKWAY-UHFFFAOYSA-N
rxn:1:40918:22677,Cc1nn(-c2cncc(-c3cn(CC=Cc4cnc(C(=O)O)c(Cl)c4)nn3)c2)c(Br)c1I,CETPYSGNMCIFBE-UHFFFAOYSA-N
rxn:1:61827:4808,CC(C)c1nnc([C@@H](N)Cc2cn(-c3ccc(I)c(Br)c3)nn2)o1,HRJIBPQBPHVWQT-ZDUSSCGKSA-N
rxn:1:49433:2614,O=[N+]([O-])c1ccc(-c2cn(C3(CI)CNC3)nn2)o1,MBCNVMUYBMALPC-UHFFFAOYSA-N
rxn:1:59985:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn([C@@H]4CC[C@H]4I)nn3)cc21,CFCOPZKOHHXWDG-QOBVVAFRSA-N
rxn:1:62688:2574,COC(OC)C(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,BBZZYUPLDHFGIY-UHFFFAOYSA-N
rxn:1:62688:24204,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCC(F)(F)C1,DLLXUCWKBQWQNF-UHFFFAOYSA-N
rxn:1:55200:1582,NC(c1cn(CC2CC2c2cc(Br)ccc2Cl)nn1)C1CC1,YHTGGXVZBOYFHI-UHFFFAOYSA-N
rxn:1:60111:2109,COC1CNC(C(=O)c2cn(I)nn2)C1,FCVCTZVUFQFQDE-UHFFFAOYSA-N
rxn:1:62179:5216,CCOc1c(Cl)cc(Cl)cc1CC(C)c1cn(-c2cncc(Br)c2)nn1,ACVDOANNDCMKFH-UHFFFAOYSA-N
rxn:1:47440:2770,COc1c(F)cc(Br)cc1-c1cn(CC(O)C(O)c2cc(C)c(N)c(Cl)c2)nn1,AQEBRBFNKZSENW-UHFFFAOYSA-N
rxn:1:59110:2914,Cc1cccc(-c2cn(CCCCc3nc(Br)ccc3O)nn2)c1Cl,QHYJBWBXTYLUBY-UHFFFAOYSA-N
rxn:1:59968:771,O=C1OCC(n2cc(CCC3(CCI)N=N3)nn2)=C1Br,TXRNKRAGRCQRBF-UHFFFAOYSA-N
rxn:1:56114:23538,Nc1c(-c2cn(CC3CC3c3ccc(C(=O)O)cc3F)nn2)oc2c(I)cncc12,GGLNNFCGQKASEX-UHFFFAOYSA-N
rxn:1:45257:5576,COCCN1C(=O)C(Cl)=C(n2cc(C(C)(C)Oc3ccccc3Br)nn2)C1O,LOQGZGBVCKAMHN-UHFFFAOYSA-N
rxn:1:59871:4417,O=C(Cc1cn(-c2c(F)cc(I)cc2F)nn1)C1CC1,OYRCOVRHYVICRD-UHFFFAOYSA-N
rxn:1:59847:8818,FC12CCC(c3cn([C@@H]4CCCCC[C@H]4I)nn3)(CC1)C2,PCPMANPPVQLVGJ-KCNJBTMXSA-N
rxn:1:41582:23841,Cc1cc(Br)cc(C)c1C=CCn1cc(C2NC(=O)C3CCC32)nn1,WHWIUILXJRAYFR-UHFFFAOYSA-N
rxn:1:45202:23620,CCN1C(=O)C(Cl)=C(n2cc(C(C)CCI)nn2)C1O,FRXAKWGQPBHZNT-UHFFFAOYSA-N
rxn:1:52104:8693,C[Si](C)(CCCI)c1cn(CCC2CC2c2nc(Cl)ccc2O)nn1,RLHVKBKBYWQXOA-UHFFFAOYSA-N
rxn:1:42683:22862,CCCc1nn(-c2cncc(-c3cn(CC#Cc4cc(C(=O)O)ccn4)nn3)c2)c(I)c1I,VXOYAPLZQGZUNJ-UHFFFAOYSA-N
rxn:1:43640:26962,O=C1CC(c2cn(CC#Cc3ccccc3CBr)nn2)CN1c1ncc(Br)nn1,KVHKPTADUBFVQI-UHFFFAOYSA-N
rxn:1:65609:23883,OC[C@H]1CNC[C@H]1c1cn(-c2c(Br)cc(Br)cc2Br)nn1,NSGWYFOCYCYKGM-VXNVDRBHSA-N
rxn:1:65438:28479,CN(CCCl)Cc1cn(Cc2ccc(I)c(Cl)c2)nn1,OAJKVXVXCTZBIT-UHFFFAOYSA-N
rxn:1:45180:30847,CN1C(=O)C(Cl)=C(n2cc(C[n+]3cc(Br)cc(Br)c3)nn2)C1O,ULNKNVIIHAKLAI-UHFFFAOYSA-N
rxn:1:64727:17760,O=C1Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ccc(Br)cn5)C4)nn3)cc2C1C1CC1,KICWDDJMHBNNFL-UHFFFAOYSA-N
rxn:1:53495:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(-c4nc(Cl)c(C=O)n4C)nn3)cc21,GNCHGNSWWHYTBU-UHFFFAOYSA-N
rxn:1:62688:15141,COc1ccc(-n2[nH]c(=O)cc2-c2cn(-c3cc(I)cc(I)c3I)nn2)c(O)c1,DFCVPZCETWAMFE-UHFFFAOYSA-N
rxn:1:58391:22633,NCc1cnn(-c2ccc(-c3cn(CCCc4cc(Cl)cc(C(=O)O)c4N)nn3)cc2)c1I,ZRIZGSSFLZJWGO-UHFFFAOYSA-N
rxn:1:61827:39091,Cc1nc(N)nc(Cl)c1Cc1cn(-c2ccc(I)c(Br)c2)nn1,ZPAJHYKOXMZHQA-UHFFFAOYSA-N
rxn:1:58882:22260,CC(C)c1cnoc1-c1cn(CCCCc2cc(Br)ccc2Cl)nn1,QBDBWVCVYLKQSQ-UHFFFAOYSA-N
rxn:1:62688:31451,N#Cc1cnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cn1,LYSGAJPXCYLFDA-UHFFFAOYSA-N
rxn:1:41718:6287,Brc1ccc(I)c(-n2cc(Cn3nncc3C3CC3)nn2)c1,CGUBTUZKPGDSBP-UHFFFAOYSA-N
rxn:1:42137:27422,O=C1CC(c2cn(CC#Cc3ccc(O)cc3Cl)nn2)CN1c1cc(Cl)nc(Cl)n1,FTPPYTSHDDUCPU-UHFFFAOYSA-N
rxn:1:62688:3611,Cc1ccc(C=O)n1Cc1cn(-c2cc(I)cc(I)c2I)nn1,KIDLTDFANNAYCU-UHFFFAOYSA-N
rxn:1:45191:23384,O=C(c1cn(C2=C(Cl)C(=O)N(C3CC3)C2O)nn1)C1CC1,ZUWMQDJAFHTKTD-UHFFFAOYSA-N
rxn:1:60668:8693,CCc1n[nH]c(C)c1Cn1cc([Si](C)(C)CCCI)nn1,RIQIAJMBOZTGQG-UHFFFAOYSA-N
rxn:1:52475:31526,Nc1ccc(C2CC2CCn2cc(-c3cc(I)cc(I)c3)nn2)c(Cl)c1F,PUONPYRKINXCHC-UHFFFAOYSA-N
rxn:1:49432:5579,Brc1ccccc1OC1(c2cn(C3(CI)CCNC3)nn2)CCCC1,TZIKQDRTJBREQG-UHFFFAOYSA-N
rxn:1:60011:1570,N#Cc1cc(Br)cc(-n2cc(COc3c(I)cc(C=NO)cc3I)nn2)c1,VXVWPIAEBOMDKH-UHFFFAOYSA-N
rxn:1:61814:2463,O=C(O)CNC(=O)c1cn(-c2ccc(C(F)(F)F)cc2I)nn1,MEYVOBADGFMZJO-UHFFFAOYSA-N
rxn:1:48511:38162,COc1c(Cl)cc(Cl)cc1-c1cn(CCC(O)C(O)c2ccccc2Cl)nn1,OTQFNAJNYCMWEQ-UHFFFAOYSA-N
rxn:1:45213:5570,CCCN1C(=O)C(Cl)=C(n2cc(C(C)(C)Oc3ccccc3I)nn2)C1O,YSNJKVRHEBFLHN-UHFFFAOYSA-N
rxn:1:59968:5155,Cc1ccc(C(C)Cc2cn(C3=C(Br)C(=O)OC3)nn2)cc1Br,WAEAELQTBNAVMC-UHFFFAOYSA-N
rxn:1:62688:27166,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cnnc(Cl)c1,FIEPWSBMNWWFLY-UHFFFAOYSA-N
rxn:1:62688:2056,O[C@@H](c1cn(-c2cc(I)cc(I)c2I)nn1)C1CC1,VHWKLDAJGLSGEI-GFCCVEGCSA-N
rxn:1:53562:24200,CC(c1cn(Cc2ccc(Br)cc2I)nn1)N1CCC1,ZQQQYCHYDNPDMY-UHFFFAOYSA-N
rxn:1:61813:8693,C[Si](C)(CCCI)c1cn(-c2ncc(Br)cc2Cl)nn1,NJQHMFDOUWSMHY-UHFFFAOYSA-N
rxn:1:61825:32690,CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)n1cc(-c2cnc(Cl)nc2Cl)nn1,QJQUCDLSEZTKEB-UHFFFAOYSA-N
rxn:1:62688:27034,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1cc(Br)ccc1CO,OCAAKDGIFINAMF-UHFFFAOYSA-N
rxn:1:59470:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCCc4cccc5c4C(=O)OC5=O)nn3)cc21,IIGUKYIRADTGHC-UHFFFAOYSA-N
rxn:1:53047:22633,NCc1cnn(-c2ccc(-c3cn(CCC4CC4c4cc(F)cc([N+](=O)[O-])c4O)nn3)cc2)c1I,HCOOKAZBHGDFTG-UHFFFAOYSA-N
rxn:1:59847:11935,CC(O)C(C)Cc1cn([C@@H]2CCCCC[C@H]2I)nn1,JKZXUPYWLALKMC-GVOSGWPFSA-N
rxn:2:167890:96141,CC(C)c1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-n3cccn3)c2)cc1,LQPJHGOILILJCW-UHFFFAOYSA-N
rxn:2:160626:95801,Cc1cc(C(C)Nc2ccc3c(c2)[nH]c(=O)n3C2CC2)ccc1-c1cc[nH]c1,NBUTVMDPPSHTLQ-UHFFFAOYSA-N
rxn:2:153842:161912,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc3ncn(C4CC4)c3c2)C(C)C)cc1,OQGXFVDLNDVLRS-UHFFFAOYSA-N
rxn:2:153842:68974,COc1cccc(C(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C2CCC2)c1,NZUFXWTWBMURKN-UHFFFAOYSA-N
rxn:2:153842:114851,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCC(C)(C)CC23CCCCO3)cc1,WJTDAUZBOBZFTP-UHFFFAOYSA-N
rxn:2:79824:71484,COc1c(C(C)Nc2cccn(CC3(C)CCC3)c2=O)ccc2occc12,HQFZHSWANWGARR-UHFFFAOYSA-N
rxn:2:138879:120084,Cc1nc2c(NC(C)c3ccccc3C3CCC3)n[nH]c(=O)n2n1,NPKLHAXGGOXZHK-UHFFFAOYSA-N
rxn:2:82128:146299,CC(Nc1ccccc1-c1nnnn1C(C)C)c1ncccc1-c1cc2ccccc2o1,VMHXMQOQDLAFPG-UHFFFAOYSA-N
rxn:2:119966:81380,CCc1ccccc1-n1ncc(NC(c2cn[nH]c2)C(C)(C)C)c1C,FQRQSBQOQSLUDQ-UHFFFAOYSA-N
rxn:2:137744:171114,CCC(Nc1cc(=O)[nH]n1CC1CC1)c1cccc(-c2ccc(-c3ccco3)cc2)c1,LMOVXDBSKRWVDP-UHFFFAOYSA-N
rxn:2:141677:167491,c1cc2c3c(c1)c1c(n3CCC2)CCCC1Nc1ccc2c(c1)-n1nnnc1CO2,KRTRCHJPRGHWSO-UHFFFAOYSA-N
rxn:2:172395:109244,Cc1cc(Oc2ccccc2C(C)C)ccc1NC(c1cn[nH]c1)C(C)C,JGFNLNGYAMLTCL-UHFFFAOYSA-N
rxn:2:157668:142915,COc1ccc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)cc1-c1ccc2nncn2n1,MXXJDXOWSKSHDL-UHFFFAOYSA-N
rxn:2:134870:120315,CCc1c(C2CC3CCC2C3)n[nH]c1NC1COC(C)(C)c2ccccc21,QXNXOUJIIBCUCZ-UHFFFAOYSA-N
rxn:2:165766:104936,CC1CCc2cn[nH]c2C1Nc1ccc(Oc2ccccc2C(C)(C)C)cn1,FUXFRAOGJDYRIP-UHFFFAOYSA-N
rxn:2:136355:165545,COc1cc2c(cc1-c1cn(C)nc1C)CCC2Nc1cccc(-c2ccc(=O)[nH]n2)c1,NTNXCNPFKXWXFP-UHFFFAOYSA-N
rxn:2:109486:98548,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC(CC(C)(C)C)c1cccnc1,LIUWHSZFMVEOGQ-UHFFFAOYSA-N
rxn:2:76515:75223,Cc1ccc(C(C)C)cc1C1CCC(NC(C)(c2nnn[nH]2)C2CC2)CC1,IICZIVULLMNTSB-UHFFFAOYSA-N
rxn:2:125960:166283,COc1ccnc(-c2ccc3c(c2)C(Nc2nccn4c(CC(C)C)nnc24)CCC3)c1,AUSIBAIQJDOKBI-UHFFFAOYSA-N
rxn:2:128130:150438,CCc1c(NC2CCCc3ccc(-c4cnn5cccnc45)cc32)nnn1C(C)C,WYEAIMHSMRJFBO-UHFFFAOYSA-N
rxn:2:160626:168936,CCc1cc(-c2cc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)c(C)o2)ccc1OC,NFJWYTGLDBIVDN-UHFFFAOYSA-N
rxn:2:76493:169205,CCN1CCc2n[nH]c(NC3CCc4ccc(-c5ccc6cc[nH]c6c5C)cc43)c2C1,NSSWFQQXMCMKEA-UHFFFAOYSA-N
rxn:2:166718:109244,Cc1cc(C)c(C)c(Oc2ccc(CNC(c3cn[nH]c3)C(C)C)cn2)c1,VQMVLEMYCSEVMX-UHFFFAOYSA-N
rxn:2:76493:159446,CCN1CCc2n[nH]c(NC3COc4ccc(-c5ccc(OC)c(C)c5)cc43)c2C1,AHFCVUHSAIVQSN-UHFFFAOYSA-N
rxn:2:83401:147263,Cc1cc(C(C)Nc2n[nH]c3nccc(C)c23)ccc1-c1ccc2c(=O)[nH]ncc2c1,MLZREEJKDUYOBX-UHFFFAOYSA-N
rxn:2:147486:156462,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc(-c2cccc(N(C)C)n2)cn1,NEGRGVPTCJTJCJ-UHFFFAOYSA-N
rxn:2:157493:103242,COc1ccc2c(c1)C(C)(C)CC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,FTXACLHXYRMOQQ-UHFFFAOYSA-N
rxn:2:139863:87493,CCC(C)C1CCCCC1Nc1[nH]nc(C(C)C(C)C)c1C,GNMWTGHFBRVZNT-UHFFFAOYSA-N
rxn:2:157493:117845,CCOc1ccccc1C(Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2)C1CC1,DDGSQPLRACWJMD-UHFFFAOYSA-N
rxn:2:112460:159352,CCCC(C)Cn1cccc(NC(c2ccoc2)c2c[nH]c3cccc(C)c23)c1=O,MVVBNOFZYHTQHH-UHFFFAOYSA-N
rxn:2:114206:144074,CC(C)c1nnc2c(NC3COc4ccc(-c5ccc6nn(C)cc6c5)cc43)nccn12,NEGYNUNNUDILHH-UHFFFAOYSA-N
rxn:2:76605:130245,CCC(C)Cc1nnc2c(NC(c3cccc(C)c3C)C3(C)CC3)nccn12,IDBWXZCZSBBDIE-UHFFFAOYSA-N
rxn:2:153842:111979,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C12CC3CC(CC(C3)C1)C2,CKNDUSHYHVUWCO-UHFFFAOYSA-N
rxn:2:136355:161340,COc1ccc(-c2cc(C(C)Nc3cccc(-c4ccc(=O)[nH]n4)c3)no2)cc1OC,AVYQKSUCBGDCQE-UHFFFAOYSA-N
rxn:2:91355:166784,CCCn1nnnc1-c1ccncc1NC(C)c1ncc(-c2ccc3[nH]c(=O)[nH]c3c2)cc1OC,LMPJTNPOTXNERG-UHFFFAOYSA-N
rxn:2:109486:78604,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC1CCC2(CC2)CC1F,NPLKFNCJOHMIEC-UHFFFAOYSA-N
rxn:2:148549:74097,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(C)c1ncc(C)n2ncnc12,JUDUNRWCZIWFJE-UHFFFAOYSA-N
rxn:2:101075:150438,O=c1nc(NC2CCCc3ccc(-c4cnn5cccnc45)cc32)ccn1C1CC1,OYBKCJLCBXBLDL-UHFFFAOYSA-N
rxn:3:60338:2123:69062,Cc1ccc(CC(C)(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CCC(F)(F)C4)nn3)c2)c(C)c1,HLTJQJQEEJFWFU-UHFFFAOYSA-N
rxn:3:41420:9154:142033,CONC(=O)c1ccc(C=CCn2cc(C[n+]3ccn4cccc4c3C)nn2)c(C(F)(F)F)c1,CHFWDBMJDTXHBT-UHFFFAOYSA-O
rxn:3:47746:12104:129184,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)N[C@H](C)c4cccc5c4CCO5)cn(C4CC4)c3c2F)nn1,JJNZRGGGSDNJIA-CQSZACIVSA-N
rxn:3:60338:6155:128699,CCc1cccc(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c1CC,JICGZZKSODHIHL-UHFFFAOYSA-N
rxn:3:60338:23188:122140,CC(C)CCC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)c2)CCc2ccccc2C1,AIIBADJVIHVSBK-UHFFFAOYSA-N
rxn:3:59820:39087:77282,Cc1ccc(C2CCCC2NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)cc1,VNFUJHHCWVQENH-UHFFFAOYSA-N
rxn:3:60338:29586:70803,CC=C(C)c1cn(-c2cc(C(=O)NCc3c(C)cc(OCC)cc3C)ccc2C(F)(F)F)nn1,UPMWWIWIAPCUNH-UHFFFAOYSA-N
rxn:3:60638:2758:82105,CCc1c(C)cccc1NC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1C,YFMMGPICUPNQMY-UHFFFAOYSA-N
rxn:3:60338:927:66094,Cc1ccc(OC(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)cc1,AXJBHWBWZQPOQJ-UHFFFAOYSA-N
rxn:3:56164:6533:73728,Cc1ccccc1CC(C)(C)c1cn(CC2CC2c2ccc(C(=O)NC3CC3)cc2C)nn1,OHTSAYFNDOYPNF-UHFFFAOYSA-N
rxn:3:59820:2758:115929,O=C(NC1c2ccccc2Cc2ccccc21)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,DLTBLIPAYQRQNE-UHFFFAOYSA-N
rxn:3:47746:12104:137462,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCC4CC4(C)c4ccccc4)cn(C4CC4)c3c2F)nn1,PEQMIRPXRLCCKQ-UHFFFAOYSA-N
rxn:3:50803:23188:140038,N#CC1(Cc2cn(-c3ccc(C(=O)NC4(Cc5ccco5)CC4)cc3)nn2)CC(F)(F)C1,BTLYDOUBBHJRMF-UHFFFAOYSA-N
rxn:3:60638:37866:80394,Cc1cc(-n2cc(-c3ccc(F)nc3F)nn2)ccc1C(=O)NCC1(Cc2ccccc2)CC1,ZXQZFDVBGSWHAG-UHFFFAOYSA-N
rxn:3:60638:23186:133684,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NCC(C)(C)c1ccccc1,REBJKVQTFVDGAM-UWJYYQICSA-N
rxn:3:49156:28656:133696,COCC(C(=O)N[C@@H]1CC[C@@H]1C1CC1)n1cc(-c2cc(F)ccc2C(F)F)nn1,SDQNSFZAORKARU-HZBOCPGUSA-N
rxn:3:50803:3846:122064,CCc1cccc(CC)c1CNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,HYBWPPGRLVSSIM-UHFFFAOYSA-N
rxn:3:47746:12104:81533,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCC(C)(C)c4ccc5c(c4)CC(C)O5)cn(C4CC4)c3c2F)nn1,XRXLKDNDSXQUPR-UHFFFAOYSA-N
rxn:3:50803:23186:70749,Cc1ccccc1C1CC1C1CC1NC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,XBPRRBWUKQUSOO-OOOLNRHQSA-N
rxn:3:60638:2758:78747,Cc1ccccc1OCCCNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1C,MXXLAOXUHYYUGG-UHFFFAOYSA-N
rxn:3:59820:39087:115929,O=C(NC1c2ccccc2Cc2ccccc21)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,JAGZVGZGVNZWTO-UHFFFAOYSA-N
rxn:3:50803:3075:108359,CC1(CNC(=O)c2ccc(-n3cc(-c4c(F)ccc(F)c4F)nn3)cc2)CCOc2ccccc21,JORSILMJVHWNKQ-UHFFFAOYSA-N
rxn:3:59820:12104:115929,CCc1cn(-c2cc(C(=O)NC3c4ccccc4Cc4ccccc43)cc(C(F)(F)F)c2)nn1,YOFWMAPBSMJZJN-UHFFFAOYSA-N
rxn:3:60338:3205:105078,CC(C)C1CCc2ccccc2C1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,PVFSHMWAHDYGTG-UHFFFAOYSA-N
rxn:3:47746:12104:117838,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCC(C)(C)c4ccc5c(c4)CCO5)cn(C4CC4)c3c2F)nn1,LPWHDPHBTRFABZ-UHFFFAOYSA-N
rxn:3:50803:808:101923,O=C(NCCC1CC1c1ccc2c(c1)CC2)c1ccc(-n2cc(CCCF)nn2)cc1,JVPRYGWNOFSOHH-UHFFFAOYSA-N
rxn:3:47746:12104:95680,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCC(c4ccc5c(c4)OCO5)C4CC4)cn(C4CC4)c3c2F)nn1,HWYZZSPCKUMDCM-UHFFFAOYSA-N
rxn:3:50803:23192:86060,CC1(NC(=O)c2ccc(-n3cc(CC4(C(F)F)CC(F)(F)C4)nn3)cc2)CC1c1ccccc1,AHMBAFZURHMVIT-UHFFFAOYSA-N
rxn:3:50803:927:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1,UNHVOLDBKKRBPV-UHFFFAOYSA-N
rxn:3:60638:11968:102139,Cc1cc(-n2cc(CC3CC3)nn2)ccc1C(=O)NCC1(C)CC1c1ccccc1,WIYYEEMQSCQDRA-UHFFFAOYSA-N
rxn:3:60368:6155:124718,Cc1c2c(c(NC(=O)c3cccc(-n4cc(-c5nnn(C)n5)nn4)c3F)c3c1CCC3)CCC2,AHXMBCRALBKKPF-UHFFFAOYSA-N
rxn:3:59820:12104:112058,CCc1cn(-c2cc(C(=O)NCCCc3ccc(C)cc3C)cc(C(F)(F)F)c2)nn1,OFWSPDCKCHAVRB-UHFFFAOYSA-N
rxn:3:47746:12104:92039,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCC4CC4c4ccc5c(c4)OCCO5)cn(C4CC4)c3c2F)nn1,XUNAPSMVLLTVME-UHFFFAOYSA-N
rxn:3:50803:11968:95698,CC1(CNC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)OCCc2ccccc21,GQGPWXCZAXXNNB-UHFFFAOYSA-N
rxn:3:47746:12104:138754,CCc1ccc(C(C)(C)CCNC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(CC)nn4)c(F)cc3c2=O)cc1,YBKCXMWEAVNNFH-UHFFFAOYSA-N
rxn:3:47746:12104:93230,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)N[C@@H](C)c4cccc5c4CCO5)cn(C4CC4)c3c2F)nn1,JJNZRGGGSDNJIA-AWEZNQCLSA-N
rxn:2:81404:148273,CCOc1cc(C(CC)Nc2cnnc3c(OC)cc(C)cc23)cc2ccc(=O)[nH]c12,BRRNHJLDJPGWOF-UHFFFAOYSA-N
rxn:2:165766:115610,Cc1[nH]nnc1C(C)Nc1ccc(Oc2ccccc2C(C)(C)C)cn1,FHCLEVFNYXXWBJ-UHFFFAOYSA-N
rxn:2:73954:166073,c1cn2c(CC3CC3)nnc2c(NC2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)n1,NLHIRTYAXFINDX-UHFFFAOYSA-N
rxn:2:156874:168015,CCOc1ccc(-c2nnnn2CC)cc1NC1c2ccccc2-c2ccccc2C1(F)F,PZFUKNMWRAHXNE-UHFFFAOYSA-N
rxn:2:136355:150714,COc1ccc(-c2cncc(C(C)Nc3cccc(-c4ccc(=O)[nH]n4)c3)c2)c(OC)c1OC,DHRHLRZWJIBNQO-UHFFFAOYSA-N
rxn:2:74989:164764,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2ccc3nn(C)cc3c2)cc1OC,IAXSTZRZDCDOAI-UHFFFAOYSA-N
rxn:2:77290:115391,CCCC(C)c1n[nH]c(NC2CCCCC2C(C)(C)C)c1C,UNTXZXHWSHVXIX-UHFFFAOYSA-N
rxn:2:87543:160105,CCCn1nnnc1-c1cccnc1NC(C)c1cc(C)ccc1-c1ccc2nn(C)cc2c1,SDWACEUWSRGQPN-UHFFFAOYSA-N
rxn:2:136355:86110,CC1Cc2cc3c(cc2C1Nc1cccc(-c2ccc(=O)[nH]n2)c1)CCC3,XODRLPJRQBHBFN-UHFFFAOYSA-N
rxn:2:157493:140542,CC(C)(C)c1cccc2c1CCC2Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,XTCAWKTZQZSTIZ-UHFFFAOYSA-N
rxn:2:153842:144742,COc1ccc2[nH]cc(C(Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(C)(C)C)c2c1,IAKMVRLXLICVRW-UHFFFAOYSA-N
rxn:2:86497:171726,CCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c(-c2ccc3onc(C)c3c2)c1,XZOXVZWERAJTLF-UHFFFAOYSA-N
rxn:2:101925:157781,CCCc1nnc2c(NC3CCc4ccc(-c5cccc(N(C)C)n5)cc43)nccn12,IYJHJECTELNUSR-UHFFFAOYSA-N
rxn:2:87543:160013,CCCn1nnnc1-c1cccnc1NC(C)c1nc2ccccc2n1CC(C)C,OBXYTJBIEYHLFY-UHFFFAOYSA-N
rxn:2:110018:81380,CCc1ccccc1Cn1cc(NC(c2cn[nH]c2)C(C)(C)C)cn1,KRJKQLSPOFRIAD-UHFFFAOYSA-N
rxn:2:103292:164469,Cc1cc(C(C)Nc2ncnc3occ(C)c23)ccc1-c1ccc2cc[nH]c(=O)c2c1,QZKPIFLKUDLBBZ-UHFFFAOYSA-N
rxn:2:128325:146208,CCCn1cnc2c(NC3CCc4ccc(-c5cccc6[nH]ccc56)cc43)nccc21,NKDVKYIENIUBFC-UHFFFAOYSA-N
rxn:2:156874:144546,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1cc(-c2ccc(OC)c(C)c2)ccn1,MTYDLANFAMHPNA-UHFFFAOYSA-N
rxn:2:128130:169475,CCc1c(NC2CCCc3c(C)cc(-c4c(C)cccc4OC)c(C)c32)nnn1C(C)C,VEQJGLROFZHZHA-UHFFFAOYSA-N
rxn:2:92749:87267,CC(C)C(Nc1nnn[nH]1)c1cccc(C(C)(C)C)c1,FWUXTLHAGHRFSF-UHFFFAOYSA-N
rxn:2:146530:143457,Cc1nnc(-c2cccc(C(C)Nc3cc(=O)[nH]c(Cc4ccccc4)n3)c2)o1,UHWDLRJDXWAPHD-UHFFFAOYSA-N
rxn:2:157786:81380,COc1ccc(-c2cc(C)c(NC(c3cn[nH]c3)C(C)(C)C)nn2)c(OC)c1,PRYZJACZWBUNAQ-UHFFFAOYSA-N
rxn:2:147486:158970,Cc1cn2nc(-c3ccc4c(c3)C(Nc3cc(-c5ccc(=O)[nH]n5)ccc3C)CCC4)ccc2n1,DEOBVXZUWFVAIC-UHFFFAOYSA-N
rxn:2:89456:156284,CCC(CC)c1n[nH]c(NC2CCCc3ccc(-c4ccnn4C)cc32)c1C,SAFKITPXIFNNIL-UHFFFAOYSA-N
rxn:2:72417:153114,CCn1nnnc1-c1ccncc1NC1c2ccccc2-c2ccc(-c3ccc4nccn4n3)cc21,FZZRRFMJUBOMMY-UHFFFAOYSA-N
rxn:2:139863:144345,COc1ccc2ccc3c(c2c1)C(Nc1[nH]nc(C(C)C(C)C)c1C)CC3,OWGNONXHSKXDGK-UHFFFAOYSA-N
rxn:2:147486:157054,COCc1ccc(-c2ccc(C(Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c3ncc[nH]3)cc2)cc1,GPIFSBWFMJDJNM-UHFFFAOYSA-N
rxn:2:138879:172018,Cc1nc2c(NC(C)c3ccc(-c4ccc5[nH]cnc5c4C)c(C)c3)n[nH]c(=O)n2n1,ZWHDZHJQACLKIT-UHFFFAOYSA-N
rxn:2:135685:91563,CCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2ccco2)cc1C,JHPNXRKXTLOHNV-UHFFFAOYSA-N
rxn:2:109375:155428,Cc1cc2[nH]ncc2cc1-c1ccc2c(c1)CCC(Nc1c(N=O)[nH]c(=O)[nH]c1=O)C2,RWBAEYRGAMTDFJ-UHFFFAOYSA-N
rxn:2:153842:96141,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(-n3cccn3)c2)cc1,VKEPFUCOBIQMRI-UHFFFAOYSA-N
rxn:2:68063:172766,CCn1c(NC(C)c2ccc(-c3ccc(-c4cn[nH]c4)cc3)c(C)c2)n[nH]c1=O,OTERYQFFBMTYLU-UHFFFAOYSA-N
rxn:2:68063:161927,CCCC(Nc1n[nH]c(=O)n1CC)c1c[nH]c2c(CC)cccc12,OGBCFTARLRPHDC-UHFFFAOYSA-N
rxn:2:113864:173005,CCc1cc(-c2cc(C(C)Nc3ccccc3-c3nnnn3C3CC3)c(C3CC3)o2)ccc1OC,CEKLIXNWMJWNSA-UHFFFAOYSA-N
rxn:3:50803:23186:101750,Cc1cccc(C(C)CCNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)c1,ZJSKCYUIOMGNJC-FYQYPFLCSA-N
rxn:3:50803:2582:101094,Cc1ccc(C)c(C2(C)CC2NC(=O)c2ccc(-n3cc(C4(CF)CC4)nn3)cc2)c1,VAPNXLMIEQWGAQ-UHFFFAOYSA-N
rxn:3:60580:881:106100,C=CC[C@@H](C(=O)NCC12CC3CC1C2C3)n1cc(-c2cc(C)cc(F)c2)nn1,ZPSQANDLEHLVIB-USYAXMEOSA-N
rxn:3:50803:32416:74451,CC(C)CC1(CNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)CCCc2ccccc21,UJRKBYPOMUVQCY-UHFFFAOYSA-N
rxn:3:50803:3846:114974,CCC(CNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1)c1cccc(C)c1,CHALYFURKUGOIK-UHFFFAOYSA-N
rxn:3:50803:23192:101204,Cc1cc(C)c2c(c1)CCC2NC(=O)c1ccc(-n2cc(CC3(C(F)F)CC(F)(F)C3)nn2)cc1,WLFWMBKWUDBDQS-UHFFFAOYSA-N
rxn:3:41420:6542:142033,CONC(=O)c1ccc(C=CCn2cc(C(C)(C)Cc3cccc(F)c3)nn2)c(C(F)(F)F)c1,XATGFCZVIHMNBR-UHFFFAOYSA-N
rxn:3:60338:927:86598,Cc1ccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)C(C)(C)C)c(C)c1,CFYXOZOMKNYPLE-RUZDIDTESA-N
rxn:3:50803:6355:81335,Cc1cc(-c2cn(-c3ccc(C(=O)NC[C@]4(c5ccccc5)C[C@@H](F)C4)cc3)nn2)ncc1F,ZTTAFNZKXYOMBD-ZVWHWTBFSA-N
rxn:3:59820:12104:112418,CCc1cn(-c2cc(C(=O)NCC3(Cc4cccc(C)c4)CC3)cc(C(F)(F)F)c2)nn1,GCMLMALLMHFGSS-UHFFFAOYSA-N
rxn:3:47746:12104:83044,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCC(c4ccc5c(c4)CCC5)C(C)C)cn(C4CC4)c3c2F)nn1,QJTDCMBSXFZMQT-UHFFFAOYSA-N
rxn:3:50803:3846:77756,CC(NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1)C(F)(F)c1coc2ccccc12,BEFCKKQFXVTSOQ-UHFFFAOYSA-N
rxn:3:60338:32416:140265,CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1)C1Cc2ccccc2C1,PFHKEVXKQAXCPH-UHFFFAOYSA-N
rxn:3:50803:31185:139102,Cc1ccc(C)c(CC2(NC(=O)c3ccc(-n4cc(-c5ccnc(F)c5F)nn4)cc3)CC2)c1,UZQNPKKBFAXUCJ-UHFFFAOYSA-N
rxn:3:60582:38845:70996,C=CC[C@H](C(=O)N[C@@H](CCC)c1ccoc1)n1cc(-c2ccc(F)c(C)c2)nn1,SWAZCJOOHNJSLU-PZJWPPBQSA-N
rxn:3:50803:8716:87261,O=C(NC1(CC2Cc3ccccc3C2)CC1)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,UQEAWDYHBOWKCC-UHFFFAOYSA-N
rxn:3:60638:3205:103106,Cc1cc(-n2cc(CC3CC(F)(F)C3)nn2)ccc1C(=O)N[C@]1(C)C[C@H]1c1ccccc1,OYASHLXBSLCWSP-LADGPHEKSA-N
rxn:3:50803:32416:86060,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC4(C)CC4c4ccccc4)cc3)nn2)C1,MBPZYDPRBKCGPD-UHFFFAOYSA-N
rxn:3:56855:18527:142033,CCc1cn(C(C)C(C)C)nc1-c1cn(CC2CC2c2ccc(C(=O)NOC)cc2C(F)(F)F)nn1,AAFHTPTZTOGDOB-UHFFFAOYSA-N
rxn:3:50803:6549:85602,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)N[C@@H]3C[C@]34CCc3ccccc34)cc2)nn1,AQYFPWWTOYQZDO-RDGATRHJSA-N
rxn:3:50803:6549:72117,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)N[C@H]3C[C@@]34CCc3ccccc34)cc2)nn1,AQYFPWWTOYQZDO-WIOPSUGQSA-N
rxn:3:47746:12104:82889,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCC4(c5ccccc5)CC4)cn(C4CC4)c3c2F)nn1,MEYOKWLFKFZURX-UHFFFAOYSA-N
rxn:3:50803:808:75284,CCC(C)(CNC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)Oc1c(C)cc(C)cc1C,QZKAECUQKDSAAF-UHFFFAOYSA-N
rxn:3:47746:12104:90730,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCC(C)(F)c4ccccc4)cn(C4CC4)c3c2F)nn1,WVXZBMHXTHOGNV-UHFFFAOYSA-N
rxn:3:60338:32622:113958,CCOc1ccc([C@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)cc1OC,XFPHBHDXEPFXCD-YJBOKZPZSA-N
rxn:3:47746:12104:67090,CCc1ccc(C2(CCNC(=O)c3cn(C4CC4)c4c(F)c(-n5cc(CC)nn5)c(F)cc4c3=O)COC2)cc1,MLPUYFIIYOJTKU-UHFFFAOYSA-N
rxn:3:59820:12099:106188,CCCc1cn(-c2cc(C(=O)NCC3(C4CCC4)CC3)cc(C(F)(F)F)c2)nn1,SUIQKQOJDITNJF-UHFFFAOYSA-N
rxn:3:47746:12104:98067,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCC4CCC4c4ccccc4)cn(C4CC4)c3c2F)nn1,NHLHFRFWUBKHDW-UHFFFAOYSA-N
rxn:3:50803:31532:115261,CC(C)C(CNC(=O)c1ccc(-n2cc(C3(F)CCC3)nn2)cc1)Cc1cccc2ccccc12,LGBRDMHWKLFDQH-UHFFFAOYSA-N
rxn:3:50803:1728:121392,CC1CC(CNC(=O)c2ccc(-n3cc(C4CC(F)(F)C4)nn3)cc2)(c2ccccc2)C1,SKKHFIKCLNHUPT-UHFFFAOYSA-N
rxn:3:50803:6155:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5nnn(C)n5)nn4)cc3)CC2)c1C,MABCTXYEEDJQPB-UHFFFAOYSA-N
rxn:3:43541:8674:142033,CONC(=O)c1ccc(C#CCn2cc(C(C)N3CCCC3)nn2)c(C(F)(F)F)c1,VQZNATIUABQEAP-UHFFFAOYSA-N
rxn:3:50803:3205:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,LCNIMQKUGKKOFX-UHFFFAOYSA-N
rxn:3:50803:32277:131980,Cc1cnc(-c2cn(-c3ccc(C(=O)NCC4(c5ccccc5C)CC4)cc3)nn2)cc1F,RSWCZDQQOYFVCQ-UHFFFAOYSA-N
rxn:3:50803:32416:68653,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NCC4C(c5ccc6c(c5)CC6)C4(F)F)cc3)nn2)C1,JTLJWIXCMUAHLZ-UHFFFAOYSA-N
rxn:3:60338:11968:115210,CC1(c2ccccc2)CCC1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,IEYJTGWQPZVTHS-UHFFFAOYSA-N
rxn:3:60338:808:129570,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)C1CCCCC1(C)C,YPWKFWZUZDMREW-UHFFFAOYSA-N
rxn:4:181407:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(Cl)c(C2CC2)c1,DVYDXPQLUICCBL-UHFFFAOYSA-N
rxn:4:202875:228380,N#CCc1c(-c2ccc(C#N)c(Cl)c2F)cccc1[N+](=O)[O-],DTSRSARMACAKQL-UHFFFAOYSA-N
rxn:4:187194:228799,COc1c(Cl)cccc1-c1c(C)cc(OCCN2CCCC2=O)cc1C,BUCBCOUOBWUGEM-UHFFFAOYSA-N
rxn:4:218220:225306,COc1cc(F)c([Si](C)(C)C)c(F)c1-c1cc2[nH]n[n+]([O-])c2cc1F,OJOLMYGCWZTZGB-UHFFFAOYSA-N
rxn:4:216372:224707,COC(=O)c1cc(Cl)cc2cc(-c3nc([N+](=O)[O-])c[nH]3)cnc12,DCSAIBHLIDGYDL-UHFFFAOYSA-N
rxn:4:218450:224493,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(CO[Si](C)(C)C(C)(C)C)cc1,QTICWVJBVRCPQS-UHFFFAOYSA-N
rxn:4:210086:226853,COc1ccc(Cl)c(-c2cc(Cl)c3ccnc(C#N)c3c2)c1[N+](=O)[O-],WDWJVXONQCTIGE-UHFFFAOYSA-N
rxn:4:214960:226136,CCOC(=O)c1nn2cc(-c3cc(C4CC4)c(C)cc3C#N)cnc2c1Cl,AZVJEGWWURNBIV-UHFFFAOYSA-N
rxn:4:181870:225799,C[Si](C)(C)c1c(F)ccc(-c2cncc(OC3CCOCC3)c2)c1Cl,AKIKQJFFAQNRTH-UHFFFAOYSA-N
rxn:4:187194:228275,COc1c(F)cc(C)cc1-c1c(C)cc(OCCN2CCCC2=O)cc1C,FYRGRSAHVOPIIC-UHFFFAOYSA-N
rxn:4:214960:228022,CCOC(=O)c1nn2cc(-c3cc(Cl)ccc3C(C)C)cnc2c1Cl,DGKRMVCVXBBIDI-UHFFFAOYSA-N
rxn:4:200298:228422,COc1c(Cl)ccc(F)c1-c1ccc(OC(=O)N(C(C)C)C(C)C)cn1,JPOXRHZEGHKWNN-UHFFFAOYSA-N
rxn:4:187194:228638,Cc1cc(C)c(Cl)c(-c2c(C)cc(OCCN3CCCC3=O)cc2C)c1,BOEFUIPAGIGAPJ-UHFFFAOYSA-N
rxn:4:182574:222926,Cc1cc(Cl)c(-c2cnc(N3CCCC(O)C3)nc2C)cc1C,UGNBRKYBRKNRSH-UHFFFAOYSA-N
rxn:4:181862:222947,CC(C)(C)c1cccc(-c2cnc(N3CCCC(O)C3)nc2Cl)c1F,WMHSCPYHYTYYQV-UHFFFAOYSA-N
rxn:4:182897:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc2c(c1Cl)CCC2,HEAZDNIZZOEAOR-UHFFFAOYSA-N
rxn:4:220564:226698,O=[N+]([O-])c1nc(-c2ccc(-c3ccco3)nc2F)n[nH]1,PNTGEUWEPDWJGR-UHFFFAOYSA-N
rxn:4:187194:227674,COc1c(-c2c(C)cc(OCCN3CCCC3=O)cc2C)cc(C)c(F)c1F,USGBWZOJUUYIIM-UHFFFAOYSA-N
rxn:4:191633:228751,N#Cc1cc(Cl)ccc1-c1c(F)c(CF)c(F)c([N+](=O)[O-])c1F,AJKQGFOZAADHTD-UHFFFAOYSA-N
rxn:4:181410:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(C2CC2)ccc1Cl,RIBFSKKGEADXEX-UHFFFAOYSA-N
rxn:4:220843:229321,O=[N+]([O-])c1cnn2cc(-c3ccoc3Cl)cnc12,FTHLXVJBQAMUPF-UHFFFAOYSA-N
rxn:4:216581:223921,Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3)cc2Cl)ccc1N=[N+]=[N-],DYSZRBJPZSNWOW-UHFFFAOYSA-N
rxn:4:212362:222947,Cc1n[nH]c2c(C)cc(-c3cnc(N4CCCC(O)C4)nc3Cl)cc12,LXDVGJOXMBJRRD-UHFFFAOYSA-N
rxn:4:215348:224302,CCCn1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)nn1,QLJPOGCXGAJJBH-UHFFFAOYSA-N
rxn:4:181617:222947,Cc1cc(C(C)(F)F)ccc1-c1cnc(N2CCCC(O)C2)nc1Cl,DTQBDOAHWOVGKS-UHFFFAOYSA-N
rxn:4:216397:226556,CCCOc1cc(-c2ncc([N+](=O)[O-])cn2)cc(Cl)c1F,KBYQBDFGUHGQDX-UHFFFAOYSA-N
rxn:4:179472:222947,CCc1cc(C(F)(F)F)ccc1-c1cnc(N2CCCC(O)C2)nc1Cl,ABNANNZVVSSUAY-UHFFFAOYSA-N
rxn:4:208454:227676,COc1c(F)c(-c2cc(Cl)nc(C)c2[N+](=O)[O-])cc(C)c1Cl,QTDWHUQXDNIGBV-UHFFFAOYSA-N
rxn:4:211642:228237,CC(C)c1cc(-c2cc3[nH]nc(Cl)c3cc2F)cnc1Cl,QLFSSNKFAIRUMY-UHFFFAOYSA-N
rxn:4:220296:228848,Cc1cc(F)c(-c2ccc(Cc3nnn[nH]3)cc2)c(Cl)c1,PAZIYDYBSNYYEP-UHFFFAOYSA-N
rxn:4:195583:224652,Cc1c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cncc1C(F)F,CXJYPOCKJJROAC-UHFFFAOYSA-N
rxn:4:218111:227118,Cc1c(-c2cc(Cl)cn3ncnc23)cc(Cl)cc1C1CC1,MPBCIVCVDQUUOE-UHFFFAOYSA-N
rxn:4:181709:222947,CC1(c2ccc(F)c(-c3cnc(N4CCCC(O)C4)nc3Cl)c2)CC1,UZHDMFYAZFJMHG-UHFFFAOYSA-N
rxn:4:216452:223921,CN(C(=O)c1ccc(-c2ccc(N=[N+]=[N-])c(Cl)c2)c(Cl)c1)c1ccccc1,KAVPHOAMKVZUCB-UHFFFAOYSA-N
rxn:4:187194:228273,COc1cc(Cl)cc(C)c1-c1c(C)cc(OCCN2CCCC2=O)cc1C,BRSHEOMMGDYRCJ-UHFFFAOYSA-N
rxn:4:216001:227112,COC(=O)c1cc2ncc(-c3cc(Cl)c(C4CC4)cc3C)cn2n1,YIAVNRPLYUKXGR-UHFFFAOYSA-N
rxn:5:182710:226154:223456,COc1cc(C(C)(C)C)ccc1-c1cc2c(c(-c3ccc(=O)[nH]n3)c1)OCC2=O,MJWCSLRBXVFOEN-UHFFFAOYSA-N
rxn:5:196765:228327:223456,COc1cc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)cnc1OC,AAMDQRGGFYZDOM-UHFFFAOYSA-N
rxn:5:194934:226134:228749,C#Cc1nc(-c2cc(C#N)ccc2F)ccc1-c1cc(C#N)cc(C2CC2)c1C,MHZFWKKFOMYBFQ-UHFFFAOYSA-N
rxn:5:194946:227713:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc(-c2cc(F)ccc2OC(F)F)c1C#N,UXDBLVDANMJNPQ-UHFFFAOYSA-N
rxn:5:194946:226589:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc(-c2cc(C(F)F)ncc2C(C)C)c1C#N,OAHPLGDWKNRXEP-UHFFFAOYSA-N
rxn:5:195465:223456:226907,Cc1c(-c2ccc(=O)[nH]n2)ccc(C#N)c1-c1cccc2c1CCC21CC1,UQRYIWZXMWNIFL-UHFFFAOYSA-N
rxn:5:199055:227997:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3cc(C4CC4)ccc3F)ccc12,PKDHPBHYWNQQLA-UHFFFAOYSA-N
rxn:5:194934:222994:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(N2CCC(O)CC2)c1,MWBCUFGHXJCRGQ-UHFFFAOYSA-N
rxn:5:198474:223456:227054,COc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ocnc23)ccc1C1CC1,NBNODAJRRPLYFN-UHFFFAOYSA-N
rxn:5:180877:228020:223248,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2c(F)cccc2C2CC2)c1,LNBHDGFMLDKRME-UHFFFAOYSA-N
rxn:5:197453:223456:226362,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1cccc(-c2ccn(C)n2)c1,XWUVHNBYAVFQKW-UHFFFAOYSA-N
rxn:5:195610:228018:223456,Cc1c(-c2ccc(=O)[nH]n2)ccc(-c2cc(F)cc(C3CC3)c2)c1[N+](=O)[O-],UTRHVPAABMGSMR-UHFFFAOYSA-N
rxn:5:180882:223456:223300,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2[nH]cc(C)c2c1,HRSNYCFMVMEBFI-UHFFFAOYSA-N
rxn:5:181409:223456:228207,O=c1ccc(-c2ccc(C3CC3)c(-c3cc(C4CC4)cnc3F)c2)n[nH]1,YJYMYUQGZSYLMA-UHFFFAOYSA-N
rxn:5:179548:228252:223248,CCOc1c(-c2c(OC)ccc(C)c2F)ccc(C)c1-c1cnc2[nH]c(=O)ccc2c1,HZAKDRQZYNESLY-UHFFFAOYSA-N
rxn:5:182641:223456:227976,C[Si](C)(C)c1ccc(-c2ccc3c(-c4ccc(=O)[nH]n4)coc3c2)cc1,KXHJCIYAXAIROO-UHFFFAOYSA-N
rxn:5:194934:227949:223324,C#Cc1nc(-c2cc(C)c3cn[nH]c3c2)ccc1-c1cc(C)c(C#N)c(C)c1,ISRTWMSSBSPVCN-UHFFFAOYSA-N
rxn:5:198913:226827:223456,Cc1cc2c(-c3ccc(C(F)(F)F)c(C)c3F)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,MEPQPCKSRIGDHD-UHFFFAOYSA-N
rxn:5:196331:223456:228374,Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)n2)cc1,YAHXKSMWGPNNFY-UHFFFAOYSA-N
rxn:5:197566:223456:225884,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C2COCCO2)c(F)c1,MOADWIRMVTUAGO-UHFFFAOYSA-N
rxn:5:194934:228508:226044,C#Cc1nc(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)ccc1-c1cccc(C(C)C)c1,CUHQONNLWGNYMD-UHFFFAOYSA-N
rxn:5:197453:223456:223440,COc1cc2ncc(-c3ccc(=O)[nH]n3)cc2cc1-c1ccc(C2CC2)[nH]1,QTXJPZFAUXYYMG-UHFFFAOYSA-N
rxn:5:196337:223456:223418,O=c1ccc(-c2cc(-c3ccc(-c4c[nH]cc5nccc4-5)cc3)ccn2)n[nH]1,ASHNWESXEMIQCM-UHFFFAOYSA-N
rxn:5:181957:227196:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc(F)c3cnccc3c2)cc1,KVAXILOVQILWIB-UHFFFAOYSA-N
rxn:5:197761:223456:226928,CCn1ccc2cccc(-c3cc4c(C(C)C)ccc(-c5ccc(=O)[nH]n5)c4cn3)c21,OSAGWJGNCXBMMC-UHFFFAOYSA-N
rxn:5:198913:225868:223456,Cc1cc2c(-c3ccc(N4CCOCC4)c(F)c3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,MHODMQIXCTZDRH-UHFFFAOYSA-N
rxn:5:195467:227955:223248,Cc1cnc(C(C)C)c(-c2c(C)cc(C#N)cc2-c2cnc3[nH]c(=O)ccc3c2)c1,NZVHUPVHCMQPSP-UHFFFAOYSA-N
rxn:5:195466:228252:226326,COc1ccc(C)c(F)c1-c1cc(-c2cccc(C3(C#N)CC3)c2F)c(C#N)cc1C,DYCUDESXOLFGBX-UHFFFAOYSA-N
rxn:5:197453:223456:228124,CCOc1cc(C)c(-c2cc3cc(-c4ccc(=O)[nH]n4)cnc3cc2OC)cn1,MZVXIBGUWIBPMS-UHFFFAOYSA-N
rxn:5:199082:223456:227102,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C(C)(C)C)ccc1F,DQSQQENLDDDVCS-UHFFFAOYSA-N
rxn:5:198685:223314:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc2[nH]ncc2c1C,TVQNPVIEEMBNRP-UHFFFAOYSA-N
rxn:5:194934:226957:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cnc(C)c2ccccc12,BPTJCZNVSNDVNR-UHFFFAOYSA-N
rxn:5:179396:223456:225854,Cc1nn(-c2ccccc2F)cc1-c1cc(-c2ccc(=O)[nH]n2)ccc1C(=O)C1CC1,XXAODWNGUZZEDM-UHFFFAOYSA-N
rxn:5:188597:223456:225821,CCOc1ccc(-c2ccc(=O)[nH]n2)c([N+](=O)[O-])c1-c1ccc(C2CC2)c(C(F)(F)F)c1,AUFZCXXAYMNSSB-UHFFFAOYSA-N
rxn:5:176756:226349:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(OC(C)(C)C)c1,UDLUMGYMIQCLDZ-UHFFFAOYSA-N
rxn:5:198516:223456:225506,CC(C)Cn1ncc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4[nH]ccc34)ccc21,UCKKNZVDWTXVKX-UHFFFAOYSA-N
rxn:3:60338:32167:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cnnn4C(F)F)nn3)c2)CC1,MIOMNNKKPKEWRM-UHFFFAOYSA-N
rxn:3:59820:39087:79801,Cc1ccc([C@@H](NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)C2CC2)cc1C,USRSZRCMMIPNGP-QHCPKHFHSA-N
rxn:3:50803:12191:71552,Cc1cc(CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)ccc1-c1ccccc1,RLZXMNODPCHRRX-IZZNHLLZSA-N
rxn:3:50803:23188:123024,N#CC1(Cc2cn(-c3ccc(C(=O)NCCC4CC4c4ccccc4)cc3)nn2)CC(F)(F)C1,FAACZILYIRQGNJ-UHFFFAOYSA-N
rxn:3:41420:18545:88237,CC(C)c1cn(CCC#N)nc1-c1cn(CC=Cc2ccc(C(=O)NOC3CC3)cc2C(F)(F)F)nn1,QJMGSOVUKSORTD-UHFFFAOYSA-N
rxn:3:60340:2758:81335,Cc1cc(C(=O)NC[C@]2(c3ccccc3)C[C@@H](F)C2)ccc1-n1cc(CC(F)F)nn1,BGEDZFMIMABPOX-QRTMHTFLSA-N
rxn:3:60338:8716:86586,Cc1cccc(CC(C)C)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3(F)F)nn2)c1,QDMNNMDVDZGEMJ-UHFFFAOYSA-N
rxn:3:60340:2758:81773,Cc1cc(C(=O)N[C@@H](C)C2(c3ccccc3)CC2)ccc1-n1cc(CC(F)F)nn1,GRODUINPQNGSPC-INIZCTEOSA-N
rxn:3:60338:32621:68649,O=C(NCC1(C2CCOCC2)CCC1)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CCC(F)(F)C3)nn2)c1,ULRXRHFARUYLCK-QGZVFWFLSA-N
rxn:3:59820:12104:86301,CCc1cn(-c2cc(C(=O)N[C@H](c3cc(C)c(C)o3)C3CCC3)cc(C(F)(F)F)c2)nn1,URNOMQGEUJEXNW-NRFANRHFSA-N
rxn:3:60338:2758:86682,COc1ccc(C(C)ONC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC(F)F)nn3)c2)cc1C,JKRZAFJRPKAMPZ-UHFFFAOYSA-N
rxn:3:59820:39087:110313,O=C(NCCC1(C2CCCC2)COC1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,XVROTKOYHLPVPZ-UHFFFAOYSA-N
rxn:3:60638:38676:111349,Cc1cc(-n2cc(-c3cccnc3F)nn2)ccc1C(=O)NC[C@]1(C)CC1c1ccccc1,VSJYPWGHZXAPFY-XGCAABAXSA-N
rxn:3:59820:39087:89976,O=C(NC[C@]12CCC[C@H]1CCC2)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,CHNQJQJXEJMZRU-NBEIKUQISA-N
rxn:3:50803:3846:127818,O=C(NC1CCCCC1c1ccccc1)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,CSADGULKYUHOHM-UHFFFAOYSA-N
rxn:3:50803:6549:120248,CCOc1ccc2c(NC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)cccc2c1,TYGCYGPQMRULQU-UHFFFAOYSA-N
rxn:3:60638:11968:112918,Cc1cc(-n2cc(CC3CC3)nn2)ccc1C(=O)NC(C)C(F)(F)c1ccccc1C,ROHUNEOWBCNCCN-UHFFFAOYSA-N
rxn:3:59820:39087:68649,O=C(NCC1(C2CCOCC2)CCC1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,GGKBSIFEQAKEHL-UHFFFAOYSA-N
rxn:3:60338:709:82018,CC=Cc1cn(-c2cc(C(=O)NCCC(C)(C)Cc3ccc(C)cc3)ccc2C(F)(F)F)nn1,TYBXMYUOELVUGI-UHFFFAOYSA-N
rxn:3:60580:38895:110076,C=CC[C@@H](C(=O)NCC1(c2ccccc2)CC1)n1cc(-c2ccc(C)c(F)c2)nn1,PXNJPNSMGQPMMF-QFIPXVFZSA-N
rxn:3:59820:11968:134752,O=C(NCC1(C2CCOCC2)CC1)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,ZCTBXPAEUQHOLD-UHFFFAOYSA-N
rxn:3:60338:23188:133252,N#CC1(Cc2cn(-c3cc(C(=O)NCC4(Cc5ccco5)CC4)ccc3C(F)(F)F)nn2)CC(F)(F)C1,LQZNYYGADRFBEO-UHFFFAOYSA-N
rxn:3:60338:12104:140265,CCc1cn(-c2cc(C(=O)NC(CC)C3Cc4ccccc4C3)ccc2C(F)(F)F)nn1,UDOQILQDMKXLNB-UHFFFAOYSA-N
rxn:3:60338:2092:118756,CC(c1cn(-c2cc(C(=O)N[C@H](c3ccoc3)C3CCCC3)ccc2C(F)(F)F)nn1)C1CC1,AASAHTWZYZMVEQ-GMTBNIFVSA-N
rxn:3:50803:32621:101394,COc1ccc2cc(C(C)NC(=O)c3ccc(-n4cc([C@@H]5CCC(F)(F)C5)nn4)cc3)ccc2c1,GGGGTTAZPAVGBV-IVAFLUGOSA-N
rxn:3:50803:23188:88718,Cc1ccc(C2CC2CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cc1,FDBQNZPDTIVGKI-UHFFFAOYSA-N
rxn:3:50803:32167:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(-c3cnnn3C(F)F)nn2)cc1,FGCPHMBBTVGBGG-UHFFFAOYSA-N
rxn:3:60338:38940:131290,COc1ccc([C@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CCCC4)nn3)c2)c(C)c1,KJXQWWSTVWODIA-KRWDZBQOSA-N
rxn:3:60638:927:98447,Cc1cc(-n2cc(CCC(C)(C)C#N)nn2)ccc1C(=O)NC(C(C)(C)C)C(C)(C)C,WAIAUQVAYUOFDT-UHFFFAOYSA-N
rxn:3:60338:808:86682,COc1ccc(C(C)ONC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCF)nn3)c2)cc1C,AHWJTXRCGPKFIL-UHFFFAOYSA-N
rxn:3:50803:3864:126930,CC(C)(CNC(=O)c1ccc(-n2cc(-c3cnccc3F)nn2)cc1)c1ccccc1C1CC1,VIVLYSRRYOAYQE-UHFFFAOYSA-N
rxn:3:60338:31361:90576,COc1ccc(C(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C#N)C4)nn3)c2)C2CC2)c(C)c1C,CVNXIGFKUJYCPH-UHFFFAOYSA-N
rxn:3:60582:881:73149,C=CC[C@H](C(=O)NC[Si](C)(C)C)n1cc(-c2cc(C)cc(F)c2)nn1,VFOHZHZPBQILAH-QGZVFWFLSA-N
rxn:4:210107:227816,CCCc1ccc(-c2c(F)ccc3c(Cl)c(C#N)cnc23)c(C)c1,SLTMNNWEHZHKIE-UHFFFAOYSA-N
rxn:4:191621:229195,O=[N+]([O-])c1cc(C(F)(F)F)cc(-c2ccc(F)nc2Cl)c1Cl,LMTZNMBNAWDGFW-UHFFFAOYSA-N
rxn:4:182580:222926,Cc1ccc(-c2cnc(N3CCCC(O)C3)nc2C)c(C)c1Cl,MWNQSXLLHYBQPR-UHFFFAOYSA-N
rxn:4:177274:222400,CC(C)OCc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1Cl,YHXDJOMDNFIKGM-UHFFFAOYSA-N
rxn:4:217536:226154,CCn1cc(-c2ccc(C(C)(C)C)cc2OC)c2ncnc(Cl)c21,LKSGZZIECCZFTM-UHFFFAOYSA-N
rxn:4:188371:226853,COc1ccc(Cl)c(-c2ccc(CC#N)c(OC)c2Cl)c1[N+](=O)[O-],OCICGXWPPBCEGN-UHFFFAOYSA-N
rxn:4:181383:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cccc(C2CC2)c1,SBZVCXAZBFYKAM-UHFFFAOYSA-N
rxn:4:181870:225193,C[Si](C)(C)c1c(F)ccc(-c2ccc(C3COCCO3)c(C#N)c2)c1Cl,IAGODYROFDJFQI-UHFFFAOYSA-N
rxn:4:181285:222926,CCc1cccc(-c2cnc(N3CCCC(O)C3)nc2C)c1Cl,SEIROQNRHQLMCD-UHFFFAOYSA-N
rxn:4:205074:226344,COCc1[nH]ncc1-c1cc(OC)c(Cl)cc1C1CC1,MBQHKSYIGPKNPH-UHFFFAOYSA-N
rxn:4:181429:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(Cl)cc(C2CC2)c1,BGFSZFHOVVISBV-UHFFFAOYSA-N
rxn:4:181437:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(F)cc(C2CC2)c1,PIMHAHCRPKOCNU-UHFFFAOYSA-N
rxn:4:199475:226340,CCOC(=O)COc1c(C)cc(-c2cc(C#N)cc(C3CC3)c2Cl)nc1[N+](=O)[O-],UPLGIELBDVJJQJ-UHFFFAOYSA-N
rxn:4:210271:227981,O=[N+]([O-])c1ccc(-c2ccc(C3CC3)cc2Cl)c2cnc(Cl)cc12,AEQBYCLTKANXQX-UHFFFAOYSA-N
rxn:4:181715:222947,CC1(c2cccc(-c3cnc(N4CCCC(O)C4)nc3Cl)c2)CC1(F)F,YHDWZLPOBUCCNQ-UHFFFAOYSA-N
rxn:4:181868:223083,Cc1nc(N2CCC(O)C2)ncc1-c1ccc(Cl)c([Si](C)(C)C)c1F,UQQGEODJRKDJRI-UHFFFAOYSA-N
rxn:4:181301:222926,CCc1ccc(-c2cnc(N3CCCC(O)C3)nc2C)c(Cl)c1F,YIPSKQZCKWGIBD-UHFFFAOYSA-N
rxn:4:181856:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(Cl)cc(C(C)(C)C)c1,APQZUXKLAWGUEM-UHFFFAOYSA-N
rxn:4:187194:228436,COc1ccc(F)c(Cl)c1-c1c(C)cc(OCCN2CCCC2=O)cc1C,PEMDFSXZFYHSLT-UHFFFAOYSA-N
rxn:4:215473:225010,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(F)c(CN2CCCCC2)c1,KAVPSUUPMQBVDI-UHFFFAOYSA-N
rxn:4:195957:222947,OC1CCCN(c2ncc(-c3cc(Cl)cc(-c4cnco4)c3)c(Cl)n2)C1,GVQAWPCLQLHLQZ-UHFFFAOYSA-N
rxn:4:211644:222398,Cc1cc(-c2ncc(F)c3c(Cl)c[nH]c23)ccc1NC(=O)NC1CC1,RURJLZBTBHMXPB-UHFFFAOYSA-N
rxn:4:204345:223320,CCOC(=O)c1cnc2cc(-c3cc(C)cc4[nH]ncc34)cnc2c1Cl,OXQLOAGIEHKICJ-UHFFFAOYSA-N
rxn:4:210207:222947,COc1cc(-c2cnc(N3CCCC(O)C3)nc2Cl)cc2n[nH]c(Cl)c12,FKRBUNALHBFOIO-UHFFFAOYSA-N
rxn:4:191687:226043,CCOc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c(F)n1,PMFWNKSTSLBZDZ-UHFFFAOYSA-N
rxn:4:220564:227311,CCC(C)c1cc(F)c(-c2n[nH]c([N+](=O)[O-])n2)cn1,BSOARRDJGPGBNS-UHFFFAOYSA-N
rxn:4:196882:227990,CC(C)c1cc(Cl)ccc1-c1ccc(C2CC(=O)CC(=O)C2)nc1,YUKZMRNQWNUTCK-UHFFFAOYSA-N
rxn:4:218439:226432,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C2CCCC2)nc1F,KLFTVKJQRNOSGN-UHFFFAOYSA-N
rxn:4:182898:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(Cl)c2c(c1)CCC2,MSBYPQHQJVBAPW-UHFFFAOYSA-N
rxn:4:210559:225762,CC(C)COc1cc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)cc(Cl)c1F,HEJADZBPMFURSC-UHFFFAOYSA-N
rxn:4:205184:224652,COc1cc(C(F)(F)F)nnc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,AVDXHMDYWUVGIT-UHFFFAOYSA-N
rxn:4:179026:222926,CCOc1c(F)ccc(-c2cnc(N3CCCC(O)C3)nc2C)c1Cl,OHUOZWWZJMJRRK-UHFFFAOYSA-N
rxn:4:218412:226043,COc1c(F)cc(Cl)c(-c2cn3ncnc3c(Cl)c2C)c1[N+](=O)[O-],FVWQBRICIKCKKQ-UHFFFAOYSA-N
rxn:2:111229:87340,CCCc1ccc2c(c1)C(Nc1[nH]nc3c1CCCC3(C)C)CCC2,OWOMWMXUCYPKIG-UHFFFAOYSA-N
rxn:2:148880:81380,Cc1ccc(C(C)C)cc1-c1cc(C)c(NC(c2cn[nH]c2)C(C)(C)C)nn1,MSUKCOIROXYDAQ-UHFFFAOYSA-N
rxn:2:168257:169925,CCc1c(C2CC2)nn2c(NC3CCc4ccc(-c5cccc6cccnc56)cc43)ncnc12,YRNAUPPQMYVHAZ-UHFFFAOYSA-N
rxn:2:153842:76082,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(C)c2C)cc1,GPQLAUDGOCBZQY-UHFFFAOYSA-N
rxn:2:167596:149951,Cc1ccc(C(C)n2[nH]c(=O)cc2NC2CCc3ccc(-c4ccc(=O)[nH]n4)cc32)cc1C,BBCWWUWYPFSYIL-UHFFFAOYSA-N
rxn:2:108599:172058,CCC(CC)c1nnc2c(NC(C)c3ccc4c(-c5ccoc5)c(OC)ccc4c3)nccn12,FDFIFIFVSJFDPN-UHFFFAOYSA-N
rxn:2:129990:148786,COc1ccc(-c2ccc3c(c2)C(Nc2[nH]nc(CC4CC4)c2C)CCC3)cc1,JSUONVSOCVXDHO-UHFFFAOYSA-N
rxn:2:87543:148547,CCCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c(-c2ccc(C)o2)c1,PUGXHSLNWUOBJG-UHFFFAOYSA-N
rxn:2:157493:138342,COc1ccc2c(c1)CCC(Nc1ccc3c(c1)-n1nnnc1C1(CCC1)O3)C2(C)C,MMVKAOKHMMHZGS-UHFFFAOYSA-N
rxn:2:107035:160081,Cc1cc(NC(C)c2cn(C)c3nccc(C4CC4)c23)c2nnc(CC(C)C)n2c1,YELRJEWBISBBCE-UHFFFAOYSA-N
rxn:2:134870:103965,C=C=Cc1cccc2c1CCCC2Nc1[nH]nc(C2CC3CCC2C3)c1CC,XGGWSTXQXJSVLR-UHFFFAOYSA-N
rxn:2:143189:169697,COc1cc(C)ccc1-c1cc(C)c(C(C)Nc2nc3c(ncn3N=O)c(=O)[nH]2)c(C)c1,WZVIXWBEJUEUDM-UHFFFAOYSA-N
rxn:2:73954:152589,c1cn2c(CC3CC3)nnc2c(NC2CCCc3ccc(-c4cncc5[nH]ccc45)cc32)n1,JKUKSLIPBPRYEH-UHFFFAOYSA-N
rxn:2:160143:81380,CCc1c(-c2cc(C)ccc2C)n[nH]c1NC(c1cn[nH]c1)C(C)(C)C,RCUHKORUGXGJQV-UHFFFAOYSA-N
rxn:2:116808:120084,CC(Nc1cccn(CC2CCC2)c1=O)c1ccccc1C1CCC1,RKVUAVWSNILEQK-UHFFFAOYSA-N
rxn:2:127178:163245,O=c1c(NC2CCCc3c2ccc2ccccc32)cccn1CC1CCCC1,BPFCDZYCPIDZFN-UHFFFAOYSA-N
rxn:2:134870:115391,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCCCC1C(C)(C)C,SQZGXPYXZHXMDJ-UHFFFAOYSA-N
rxn:2:157363:138133,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(N3CCCC3)nc2)cc1C,VIJPFILAOBPGMC-UHFFFAOYSA-N
rxn:2:76605:129001,CCC(C)Cc1nnc2c(NC3CCCCc4c(C)cc(C)cc43)nccn12,CKQXLIFYZHANFX-UHFFFAOYSA-N
rxn:2:76605:101612,CCC(C)Cc1nnc2c(NC(C)c3cccc(C)c3OC(C)C)nccn12,QMWQBACOIBIGCZ-UHFFFAOYSA-N
rxn:2:73951:149541,COc1ccc2c(C)c(C(C)Nc3cn[nH]c(=O)c3)c(C)nc2c1,CLXNSAMXNDSJHW-UHFFFAOYSA-N
rxn:2:153842:93872,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3ccccc3-c3c[nH]nc32)cc1,WGIGHEIVAISNHR-UHFFFAOYSA-N
rxn:2:73951:172995,CCOc1c(C)cc(-c2cc(C(C)Nc3cn[nH]c(=O)c3)ccc2C)cc1C,YOZBJBALWJBCHG-UHFFFAOYSA-N
rxn:2:74989:170547,CCCn1nnnc1-c1ncccc1NC(C)c1ccccc1-c1ccc(C2CC2)cc1,AXOQNLZXCDFTAJ-UHFFFAOYSA-N
rxn:2:114340:158214,Cc1ccc(C(C)Nc2cccc3n[nH]c(=O)cc23)cc1-c1cccc2[nH]ncc12,KVEMLCQPSXMOMV-UHFFFAOYSA-N
rxn:2:125137:81380,CCc1c(-c2occc2C)n[nH]c1NC(c1cn[nH]c1)C(C)(C)C,CNNPBRIWZSZAJH-UHFFFAOYSA-N
rxn:2:139906:75223,Cc1ccc(C(C)C)cc1C1CCC(NC2CCCCn3c2n[nH]c3=O)CC1,JSYXWSYVUJMWOT-UHFFFAOYSA-N
rxn:2:74989:133945,CCCn1nnnc1-c1ncccc1NC(C)c1cc(OC)ccc1OCC1CCC1,AAEGHCSZPXJDJH-UHFFFAOYSA-N
rxn:2:128130:166128,CCc1c(NC2CCc3ccc(-c4c(C)nn5cccnc45)cc32)nnn1C(C)C,FPSNWQOPCXMSRD-UHFFFAOYSA-N
rxn:2:74989:144917,CCCn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3ccc(C)cn3)cc21,RBUCHCZMQDHFGV-UHFFFAOYSA-N
rxn:2:74989:163364,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(-c3ccc(-c4cn[nH]c4)cc3)cc21,GMEYRIAIXHULMM-UHFFFAOYSA-N
rxn:2:72054:150438,Cc1cc(CC(C)C)nnc1NC1CCCc2ccc(-c3cnn4cccnc34)cc21,JGZMMCHREGGVGU-UHFFFAOYSA-N
rxn:2:68063:162898,CCn1c(NC2CCc3cc(-c4ccc5c(c4)CCO5)c(OC)cc32)n[nH]c1=O,IIZMXUWZVDGHFR-UHFFFAOYSA-N
rxn:2:135685:171589,CCn1nnnc1-c1ncccc1NC(C)c1ccc2c(c1)C(C)(C)c1ccccc1-2,VBCOHVPJPDMGCO-UHFFFAOYSA-N
rxn:2:122936:152428,Cc1c(C2CC3CCC2C3)n[nH]c1NC1c2c(ccc3ccccc23)CC1(C)F,HSXTYEBZNGWSTR-UHFFFAOYSA-N
rxn:2:85221:172253,Cc1n[nH]c(=O)c(=O)n1NC1CCC(c2ccc(-c3ccc4[nH]ccc4c3)cc2)CC1,IPPAVQOUPYYHJI-UHFFFAOYSA-N
rxn:2:153842:71206,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2noc3ccccc23)cc1,USTIDJBIBDFFBG-UHFFFAOYSA-N
rxn:2:115187:156086,CCCn1nnnc1-c1ccnc(NC2CCCc3ccc(-c4ncc5[nH]ccc5n4)cc32)c1,UZZITCFKXZJMOK-UHFFFAOYSA-N
rxn:2:167192:77135,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cn[nH]c3)cc2)c(OC)c1,SMAKAEJFEUZVEQ-UHFFFAOYSA-N
rxn:2:153842:161551,Cc1ccc2oc(C(Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(C)C)cc2c1,PSFKYXIRGMXOFP-UHFFFAOYSA-N
rxn:2:114206:168130,CC(C)c1nnc2c(NC3CCOc4ccc(-c5ccc6ncccc6c5)cc43)nccn12,JCDYFFRWQZWIAV-UHFFFAOYSA-N
rxn:2:122047:124582,CCC(Nc1cccn(C2CC3(CCC3)C2)c1=O)c1ccccc1C(C)C,PBLPPNWIBGYJJG-UHFFFAOYSA-N
rxn:2:83611:163474,Cc1c(-c2ccc3c(c2)CCC(NCc2n[nH]c(=O)n2C2CC2)C3)ccc2c1cnn2C,ZUIVJZJDOFUHQD-UHFFFAOYSA-N
rxn:2:138879:150251,Cc1nc2c(NC(C)c3c[nH]c4ncc(-c5ccnn5CCC(C)C)cc34)n[nH]c(=O)n2n1,DSCRYBKJRKPOPV-UHFFFAOYSA-N
rxn:2:160626:147469,Cc1nc2ccc(-c3ccc4c(c3)C(Nc3ccc5c(c3)[nH]c(=O)n5C3CC3)CC4)cc2n1C,ULTDZDFIMBNHMX-UHFFFAOYSA-N
rxn:2:121000:114851,Cc1c(C2CCCCCC2)n[nH]c1NC1CCC(C)(C)CC12CCCCO2,AIRNLJLOCFMSLE-UHFFFAOYSA-N
rxn:2:116100:147232,COc1ccc2cc(-c3ccc4c(c3)CCC(Nc3c(N=O)c(=O)[nH]c(=O)n3OC)C4)[nH]c2c1,SPATXFRJIISBSX-UHFFFAOYSA-N
rxn:2:146530:167350,Cc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)c2ccncc12,CMCMJEXZMVEUSA-UHFFFAOYSA-N
rxn:2:106014:171550,Cc1nn(-c2nnn[nH]2)c(C)c1NC1CCC(c2ccc(-c3cccc4c3OCO4)cc2)CC1,BEPHCBIOVUBZSY-UHFFFAOYSA-N
rxn:2:87543:153265,CCCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c(-c2ccc3[nH]c(=O)[nH]c3c2)c1,XXYLAMFSVQROBT-UHFFFAOYSA-N
rxn:2:95030:156229,COc1cc2c(cc1-c1ccc3[nH]ncc3c1C)CCC2Nc1cccc2c(=O)[nH]ncc12,SUOIXMAJOFLUGW-UHFFFAOYSA-N
rxn:2:110360:169392,Cc1cccc(-c2ccc(-c3ccc4c(c3)CCC4Nn3c(=O)[nH][nH]c3=O)cc2)c1,FTDHUMJMBCBMSH-UHFFFAOYSA-N
rxn:2:157668:166109,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccnc(-c3cnc(OCC(C)C)c(C)c3)c2)cc1C,HCPQIEOUMQIPEU-UHFFFAOYSA-N
rxn:2:91526:154226,CCCCn1nnnc1NC(CC)c1cccc(-c2ccc(OC)cc2OC)c1,GRTVOOKYWUAEJH-UHFFFAOYSA-N
rxn:2:138879:124791,COc1ccccc1C(Nc1n[nH]c(=O)n2nc(C)nc12)C(C)C,ICWHNTYYJOMJKA-UHFFFAOYSA-N
rxn:2:96670:120084,CC(Nc1cccn(C2CCCC2)c1=O)c1ccccc1C1CCC1,XVJQPQAJNRLUMI-UHFFFAOYSA-N
rxn:2:153842:100560,Cc1cc(C)c2c(c1)OC(Nc1ccc(-c3n[nH]c(=O)cc3C)cc1)C2=O,GVCDLSBLZNIERD-UHFFFAOYSA-N
rxn:2:147486:143269,CCc1c(C(C)Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)oc2ccc(C)cc12,VHYYINVOROYDDO-UHFFFAOYSA-N
rxn:2:112622:147263,Cc1cc(C(C)Nc2ncoc2-c2cccnc2)ccc1-c1ccc2c(=O)[nH]ncc2c1,MEQJNJIBWWNFHN-UHFFFAOYSA-N
rxn:2:139863:134163,Cc1c(C(C)C(C)C)n[nH]c1NC1CCCCC12CCCCC2,CNPDRVOZRLAHRK-UHFFFAOYSA-N
rxn:2:77886:147925,Cn1c(=O)cc2c3c(cccc31)C(Nc1cccc(-c3nnnn3C3CC3)c1)c1ccccc1-2,ZIALTXYLEABZBY-UHFFFAOYSA-N
rxn:2:68063:161725,CCc1c(C(C)Nc2n[nH]c(=O)n2CC)oc2c(C)cccc12,IJSIKXFZVYVAOR-UHFFFAOYSA-N
rxn:2:138879:154670,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1-c1cnc2nncn2c1,CSZZRMWEQWLMKE-UHFFFAOYSA-N
rxn:2:125298:131155,Cc1ccccc1C(Nc1cccn2c(C3CCC3)nnc12)C1(C)CC1,JYZDVSWTQMDJFR-UHFFFAOYSA-N
rxn:2:153842:143259,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2oc3ccccc3c2C)C(C)C)cc1,XDZIDWTWFMMOIE-UHFFFAOYSA-N
rxn:2:153842:105243,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C(C)(C)C)[nH]n2)cc1,LZNWHPODXMBLRK-UHFFFAOYSA-N
rxn:2:153842:164056,COc1cc(C)nn2c(C(Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(C)C)nnc12,OOKZEPDSNGGHAQ-UHFFFAOYSA-N
rxn:2:74989:153550,CCCn1nnnc1-c1ncccc1NC(C)c1cc(-c2ccc3c(c2)OCCCO3)oc1CC,UIOGXUVSBJXEJB-UHFFFAOYSA-N
rxn:2:147486:164548,COc1ccc(-c2ccc3c(c2)C(Nc2cc(-c4ccc(=O)[nH]n4)ccc2C)CCO3)cc1,NYPRIQOQEHULQN-UHFFFAOYSA-N
rxn:2:138879:146582,Cc1nc2c(NC(C)c3cccc(-c4cccc(N(C)C)c4)c3)n[nH]c(=O)n2n1,VBMZTBKSIRGSCR-UHFFFAOYSA-N
rxn:2:83611:169805,COc1cccc(-c2cccc3c2CCCC3NCc2n[nH]c(=O)n2C2CC2)c1C,HZFMMEUFRONKQY-UHFFFAOYSA-N
rxn:2:117324:142128,Cc1ccc(NC(c2c[nH]cn2)C(C)(C)C)c(C(C)(C)C)c1,LMIDRGBLFVFHKV-UHFFFAOYSA-N
rxn:3:60338:6155:96466,CCCC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1cc(C)c(C)cc1C,YMQUUWCBKNYYDJ-OAQYLSRUSA-N
rxn:3:60580:38333:94564,C=CC[C@@H](C(=O)NC1C2CCC3C(C2)CC31)n1cc(-c2cccc(F)c2)nn1,BCINOVKEFHQMTG-FGVUTLJFSA-N
rxn:3:50803:6494:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(-c3cnn(CC#N)c3)nn2)cc1,QNSIFNFEAJRMIH-UHFFFAOYSA-N
rxn:3:50803:3846:110163,O=C(NCCc1ccc2ccccc2c1)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,IUVVAXSDSYLUNV-UHFFFAOYSA-N
rxn:3:50803:927:66907,Cc1ccccc1CC1(CNC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)CC1,JLOJAZIWMPPUTC-UHFFFAOYSA-N
rxn:3:60338:3122:72357,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(C(F)F)CC3)nn2)c1)c1ccoc1,BZYSJNVXINGUAX-GOSISDBHSA-N
rxn:3:50803:2758:80879,O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(-n2cc(CC(F)F)nn2)cc1,MTAJSNPXZSAIMA-RTWAWAEBSA-N
rxn:3:60338:23188:113006,N#CC1(Cc2cn(-c3cc(C(=O)NC4CCCC45CCCCC5)ccc3C(F)(F)F)nn2)CC(F)(F)C1,UFIMEBLXCTZNIJ-UHFFFAOYSA-N
rxn:3:50803:2758:78880,O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(-n2cc(CC(F)F)nn2)cc1,MTAJSNPXZSAIMA-LEWJYISDSA-N
rxn:3:60338:38940:136807,CC(C)(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1)c1ccc2c(c1)OCCO2,XMUZWKOWKWNUJP-UHFFFAOYSA-N
rxn:3:60338:2123:93192,O=C(NC1(c2ccc3c(c2)CCO3)CC1)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,IQJOJJCIAZHRAU-UHFFFAOYSA-N
rxn:3:60338:709:107031,CC=Cc1cn(-c2cc(C(=O)NCC(c3ccc4c(c3)CCC4)C(C)C)ccc2C(F)(F)F)nn1,SIRQXZNQVWQBPA-UHFFFAOYSA-N
rxn:3:60338:9307:130506,C[C@@H](c1ccc2c(c1NC(=O)c1ccc(C(F)(F)F)c(-n3cc(-c4cncc(F)c4)nn3)c1)CC2)C1CC1,QMSSJBCURQCYRY-OAHLLOKOSA-N
rxn:3:50803:8716:80879,O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,FRJFPFMNFHQCMV-TYVLQRECSA-N
rxn:3:50803:8716:92561,CCC(CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)c1cccc(OC)c1,CAMHTZZHYUONAE-UHFFFAOYSA-N
rxn:3:60338:12191:72210,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1ccc2c(c1)CCCO2,DWMKMUCSOHYXBN-MFMILTCTSA-N
rxn:3:60580:38333:127107,C=CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)n1cc(-c2cccc(F)c2)nn1,FEIYNGVZZIXJDR-HJPURHCSSA-N
rxn:3:50803:3205:115210,CC1(c2ccccc2)CCC1NC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,GRGOZCWRLRHPKT-UHFFFAOYSA-N
rxn:3:60338:14351:132050,Cc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C45CC(C#N)(C4)C5)nn3)c2)c(C)c1,JDVOOJIWUXJVAD-YHHYGRTJSA-N
rxn:3:59820:39087:94575,CC(C)CCC1(NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)CC1,XAYUVMZNHMFRPN-UHFFFAOYSA-N
rxn:3:56855:6533:66395,Cc1ccccc1CC(C)(C)c1cn(CC2CC2c2ccc(C(=O)N[C@@H]3C[C@H]3F)cc2C(F)(F)F)nn1,VIOBYSLSVBCXHV-JZQAIOGPSA-N
rxn:3:60582:38894:74338,C=CC[C@H](C(=O)NOC(CC)CC)n1cc(-c2cc(C)ccc2F)nn1,IJGYMNRSXLWCMG-GOSISDBHSA-N
rxn:3:50803:808:105136,Cc1cccc(C)c1C(C)CNC(=O)c1ccc(-n2cc(CCCF)nn2)cc1,XORDXXKVTSSCQM-UHFFFAOYSA-N
rxn:3:60638:2123:91016,Cc1cc(-n2cc(C3CCC(F)(F)C3)nn2)ccc1C(=O)NCC1(C)Cc2ccccc21,FLNPKDVBZVKICX-UHFFFAOYSA-N
rxn:3:50803:6549:106492,Cc1cc2c([C@@H](C)NC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3)cccc2o1,ZOOMJQBUHSFRLN-QGZVFWFLSA-N
rxn:3:60638:927:133252,Cc1cc(-n2cc(CCC(C)(C)C#N)nn2)ccc1C(=O)NCC1(Cc2ccco2)CC1,AJURNJOEAZBFBQ-UHFFFAOYSA-N
rxn:3:50803:8716:115930,O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,FRJFPFMNFHQCMV-YSTUSHMSSA-N
rxn:3:50803:808:140759,Cc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)cc1C,OCJQIRJQQYZHSI-UHFFFAOYSA-N
rxn:3:50803:31185:81773,C[C@H](NC(=O)c1ccc(-n2cc(-c3ccnc(F)c3F)nn2)cc1)C1(c2ccccc2)CC1,KZYNAIUOZDWEDM-INIZCTEOSA-N
rxn:3:60338:2758:80879,O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1,MQNIFNQMHJXRSH-QUCCMNQESA-N
rxn:3:60338:12191:99699,O=C(NCC1(c2ccccc2)CC1F)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,NWDMLTBEPXEOLV-RKHDHNBJSA-N
rxn:2:163724:99406,CCC1Oc2c(C)ccc(C)c2C1Nc1cc(-c2nnnn2C2CC2)ccc1OC,NRLZNKVFYCJJRG-UHFFFAOYSA-N
rxn:2:132356:155935,Cc1cnc(-c2ccc3c(c2)C(Nc2ncnc4c(C5CC5)c(C)nn24)CCC3)c(C)c1,JVLSURPBEDAVAB-UHFFFAOYSA-N
rxn:2:104429:158687,COc1ccc(C(C)Nc2cc(=O)nc(C3CC3)[nH]2)cc1-c1cnc2c(c1)ncn2C,NAVUHRVDUPGJRS-UHFFFAOYSA-N
rxn:2:157668:144188,COc1ccc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C)c(C)c2)cc1-c1cnc2cc[nH]c2c1,WCQRUKMADXUOCF-UHFFFAOYSA-N
rxn:2:147486:147312,COc1cc(-c2ccc(C(Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c3ncc[nH]3)cc2)ccn1,RCQAWAUFRSBHQF-UHFFFAOYSA-N
rxn:2:167192:102312,CCC(Nc1cc(=O)[nH]n1Cc1ccc(OC)cc1OC)c1ccoc1,TXFZTCOUAMESAH-UHFFFAOYSA-N
rxn:2:68063:170124,CCn1c(NC(C)c2cc(-c3ccc(OC)c(C)c3)oc2C(C)C)n[nH]c1=O,HDZFBFNOMBFUMX-UHFFFAOYSA-N
rxn:2:87956:114252,CCC(Nc1ccc(C2CC2)c(C2CC2)c1)c1cn[nH]c1,CGXKRDWWIYWBHO-UHFFFAOYSA-N
rxn:2:122936:89408,Cc1c(C2CC3CCC2C3)n[nH]c1NC1CCCc2ccc(C3CC3)cc21,UFPIHTISMIQEAU-UHFFFAOYSA-N
rxn:2:86497:148259,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)ccc1-c1ccc2cn[nH]c2c1,VHRYPNCTRAOCAC-UHFFFAOYSA-N
rxn:2:156874:160027,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1cc(-c2ccc3n[nH]c(C)c3c2)ccn1,TYYFZVDSEVORTG-UHFFFAOYSA-N
rxn:2:87543:112187,CCCn1nnnc1-c1cccnc1NC(C)c1cc2c(c(OC)c1)OC(C)(C)C2,HGTDDOIEKAQYRU-UHFFFAOYSA-N
rxn:2:75319:162434,CCOc1cc(C)c(-c2ccc(C(C)Nc3cnnc4cc(C)ccc34)cc2C)cn1,FVGVCMNDQQRMAW-UHFFFAOYSA-N
rxn:2:147486:143760,Cc1ccc(C)c(-c2cnc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)[nH]2)c1,DRWNCBHGCNISCB-UHFFFAOYSA-N
rxn:2:125488:97030,CCC(C)Cn1cccc(NC(C)c2ccccc2C2CC2)c1=O,XKFATFIGJBKTKX-UHFFFAOYSA-N
rxn:2:87777:81380,CCC(C)(C)Oc1ccccc1NC(c1cn[nH]c1)C(C)(C)C,KGJXMHJNFNCETG-UHFFFAOYSA-N
rxn:2:147486:168504,CC(=O)n1ncc2c(-c3cnc(C(C)Nc4cc(-c5ccc(=O)[nH]n5)ccc4C)nc3)cccc21,GQNNCLUEAPLVNC-UHFFFAOYSA-N
rxn:2:129990:166128,Cc1nn2cccnc2c1-c1ccc2c(c1)C(Nc1[nH]nc(CC3CC3)c1C)CC2,ONMSBJGOHRWMPS-UHFFFAOYSA-N
rxn:2:131379:142286,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)C2CC2(F)F)cc1-c1ccn2ncnc2c1,ADLXIIXYGCZFJC-UHFFFAOYSA-N
rxn:2:125960:132750,Cc1ccc(C(Nc2nccn3c(CC(C)C)nnc23)C(C)(C)C)cc1C,WGKGPXABQKHMKJ-UHFFFAOYSA-N
rxn:2:138879:150810,Cc1nc2c(NC(C)c3ccc(-c4ccc(=O)n(C(C)C)c4)c4c3OCO4)n[nH]c(=O)n2n1,RDJLMXQGZHUMAU-UHFFFAOYSA-N
rxn:2:135685:165908,CCn1nnnc1-c1ncccc1NC(C)c1cccc2ccc(OC)cc12,KBBXVSDHJJRYSD-UHFFFAOYSA-N
rxn:2:147486:146281,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1ccc2[nH]c3ccccc3c2c1,HRBLAPQIKZFORM-UHFFFAOYSA-N
rxn:2:168755:81380,Cc1cc(NC(c2cn[nH]c2)C(C)(C)C)cc(C)c1C(F)(F)c1nnn[nH]1,GEGNPZKHPJKIIF-UHFFFAOYSA-N
rxn:2:157098:111389,CC(C)(C)c1cccc(Oc2ccc(NC(c3cnn[nH]3)C3CC3)nc2)c1,XDNPJEHYJCLVNO-UHFFFAOYSA-N
rxn:2:128130:169969,CCc1c(NC2CCCc3ccc(-c4cc(OC)c5cc[nH]c5c4)cc32)nnn1C(C)C,YZSWZXOYTBAQOS-UHFFFAOYSA-N
rxn:2:104126:146644,CCn1c(C(C)C)ccc(NC2CCc3ccc(-c4ccc5c(c4)c(C)nn5C)cc32)c1=O,MCBLEVYYKKJREO-UHFFFAOYSA-N
rxn:2:73951:128462,Cc1ccc(CCCC(Nc2cn[nH]c(=O)c2)C(C)C)cc1C(C)(C)C,SPVZKDSNEZSGHQ-UHFFFAOYSA-N
rxn:2:153842:102520,COc1ccc(C)cc1C(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C(C)C,JDHLXCXJXBKTHD-UHFFFAOYSA-N
rxn:2:138879:158733,COc1ccc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)cc1OC(C)C1CCCN(C)C1,UPXQWOBPNYRBCM-UHFFFAOYSA-N
rxn:2:73954:171671,Cc1cc(C)c(C)c(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CC3)c1C,OYSMYELDSLDVLD-UHFFFAOYSA-N
rxn:2:91847:103965,C=C=Cc1cccc2c1CCCC2Nc1[nH]nc(CC2CCCC2)c1C,AVBBALOYHYPUEN-UHFFFAOYSA-N
rxn:2:156874:146194,CCOc1ccc(-c2nnnn2CC)cc1NC1COc2cccc3c(OC)ccc1c23,YXRGIAHARFGGAS-UHFFFAOYSA-N
rxn:2:151084:109244,Cc1ccc(Cc2cccc(NC(c3cn[nH]c3)C(C)C)c2C)cc1C,HGTBPTONHLRXPL-UHFFFAOYSA-N
rxn:2:140709:150000,Cc1nc2nnnc(NC(C)c3ccc(C)c(-c4ccc5c(c4)CC5)c3)c2[nH]1,KLWJAQFJOSVBJO-UHFFFAOYSA-N
rxn:2:146530:171209,Cc1cccc(-c2cc(C(C)Nc3cc(=O)[nH]c(Cc4ccccc4)n3)ccc2C)c1,YUSKXGQMRMJXKS-UHFFFAOYSA-N
rxn:2:97817:137535,CCC(C)c1[nH]nc(NC(COC(C)(C)CC)c2ccc(C)cc2C)c1C,BIWXWQIUPWDSHN-UHFFFAOYSA-N
rxn:1:57876:2788,Nc1cc(F)c(CCCn2cc(-c3cc(Br)cc(Br)c3O)nn2)c(F)c1,NKZLNCRUWDFUKB-UHFFFAOYSA-N
rxn:1:55512:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4ncc(Cl)nc4N)nn3)cc21,MZHUWZXGBUKSEH-UHFFFAOYSA-N
rxn:1:49433:5216,CCOc1c(Cl)cc(Cl)cc1CC(C)c1cn(C2(CI)CNC2)nn1,KAQHEXYHFQHFKP-UHFFFAOYSA-N
rxn:1:43719:38928,O=C(Cl)CCCc1cn(-c2ccc(Cl)c(I)c2)nn1,KFAQFLIINKAFSK-UHFFFAOYSA-N
rxn:1:40941:5582,N#CCC1(Cn2cc(C3(Oc4cccc(I)c4)CCCC3)nn2)CC1,SIUCYANHRNPLDD-UHFFFAOYSA-N
rxn:1:61370:31526,O=CCn1cc(-c2cc(I)cc(I)c2)nn1,YNQPQPDRPROKHX-UHFFFAOYSA-N
rxn:1:57869:347,Nc1cc(Cl)c(CCCn2cc(Cc3cccc(I)c3)nn2)cc1Cl,VYDUYZXQLXPREL-UHFFFAOYSA-N
rxn:1:52117:39921,Cc1nc(O)ccc1C1CC1CCn1cc(-c2ccc(I)nn2)nn1,LNBZXEYRLJMCLL-UHFFFAOYSA-N
rxn:1:61778:5582,Cc1n[nH]nc1Cn1cc(C2(Oc3cccc(I)c3)CCCC2)nn1,KPVKPGAORVOCLD-UHFFFAOYSA-N
rxn:1:40063:24238,Cc1nc(Cl)ncc1C=CCn1cc(-c2cc(Br)ccc2I)nn1,SKFLBUXFOFACBM-UHFFFAOYSA-N
rxn:1:47492:793,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3ccc(Br)c(Cl)c3F)nn2)cc1Cl,ANTXCJBWUKKGHY-UHFFFAOYSA-N
rxn:1:48294:161,Oc1c(F)cc(Br)cc1C(O)C(O)Cn1cc(-c2ccc(Br)c(Cl)c2Cl)nn1,BWGDYUZOGBZIJG-UHFFFAOYSA-N
rxn:1:59931:23191,O=CC1(Cc2cn(-c3ccc(Br)c(Cl)c3Cl)nn2)CC(F)(F)C1,UCJDIBLUAQZPGR-UHFFFAOYSA-N
rxn:1:60111:3695,Nc1ccc(O)c(-c2cn(I)nn2)c1,WURXKZZJLBWYAJ-UHFFFAOYSA-N
rxn:1:61782:38928,O=C(Cl)CCCc1cn(-c2ccc(C(F)(F)F)c(Br)c2)nn1,UYUBYGNHJRSOIE-UHFFFAOYSA-N
rxn:1:62688:28464,CNC(=O)C(N)Cc1cn(-c2cc(I)cc(I)c2I)nn1,AOBQYVMQUZFXQI-UHFFFAOYSA-N
rxn:1:62688:7932,CN(C)c1ncnc(Cl)c1NC(=O)c1cn(-c2cc(I)cc(I)c2I)nn1,DVFOSFARBKQGNJ-UHFFFAOYSA-N
rxn:1:41709:31313,O=c1ccc(-c2cn(CC=Cc3ccccc3I)nn2)n[nH]1,IPHHGJGVDFDMPC-UHFFFAOYSA-N
rxn:1:41579:38536,CCc1cc(Br)ccc1C=CCn1cc(CC2(N)CCC2)nn1,GHMVGYMHHFFDIG-UHFFFAOYSA-N
rxn:1:49432:24373,O=C1CC(Br)CN1Cc1cn(C2(CI)CCNC2)nn1,IMTKVCVHDWHQJD-UHFFFAOYSA-N
rxn:1:58902:2158,NC1(CC(=O)c2cn(CCCCc3cc(Br)ccc3Br)nn2)CCC1,SHCKHRALNZFGCS-UHFFFAOYSA-N
rxn:1:57112:16331,CC(C)Cc1c(-c2cn(CCCc3ccc(O)nn3)nn2)cnn1-c1ccc(I)cc1,GCQQNMKZEAPELE-UHFFFAOYSA-N
rxn:1:43688:5742,CCC(Oc1cccc(I)c1)c1cn(CC#Cc2nc(Cl)ccc2O)nn1,NOJCOYMJYUCQGK-UHFFFAOYSA-N
rxn:1:42872:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(=O)O)cc4Cl)nn3)c2)c(I)c1I,AJFKELRNLZBSCE-UHFFFAOYSA-N
rxn:1:50513:8701,CC1(C)CNC1c1cn(CCCCCI)nn1,NSAPJVJKJCSASJ-UHFFFAOYSA-N
rxn:1:40113:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4cnc(O)nc4O)nn3)cc21,NILNVNCLDSCOIH-UHFFFAOYSA-N
rxn:1:53562:2101,CC1(C(=O)c2cn(Cc3ccc(Br)cc3I)nn2)CCNCC1,CQPFMCDGJLCLKY-UHFFFAOYSA-N
rxn:1:53562:5149,CCC(Cc1cn(Cc2ccc(Br)cc2I)nn1)c1ccc(O)cc1C,AMJHEUADCQWMLP-UHFFFAOYSA-N
rxn:1:45191:19033,O=C1C(Cl)=C(n2cc(-c3ccnn3Cc3ccc(O)c(Br)c3)nn2)C(O)N1C1CC1,QKGLIASTZHZCJD-UHFFFAOYSA-N
rxn:1:47113:17760,Cc1cc(C(O)C(O)Cn2cc(-c3cc(I)c4c(c3)C(C3CC3)C(=O)N4)nn2)cnc1Cl,JTXCWNBWRHQZHT-UHFFFAOYSA-N
rxn:1:62688:13314,O=C(Nc1ncc(Br)nn1)c1cccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,DDFCBDYNGDTXES-UHFFFAOYSA-N
rxn:1:51009:16636,CC(C)Cc1c(Br)cnn1-c1ccc(-c2cn(-c3nc[nH]n3)nn2)cc1,RYVVRIDWDNAUKV-UHFFFAOYSA-N
rxn:4:195309:226043,COc1cc(Cl)cnc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],TUBURYWCEKNYLF-UHFFFAOYSA-N
rxn:4:210458:226659,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1cnc(N2CCCC2)c(Cl)c1,KZTQDRQHMXTUEA-UHFFFAOYSA-N
rxn:4:191629:229195,O=[N+]([O-])c1cc(-c2ccc(F)nc2Cl)c(Cl)c(C(F)(F)F)c1,IJARPCVQDNPVQG-UHFFFAOYSA-N
rxn:4:211488:222398,Cc1cc(-c2c[nH]c3cc(Cl)cnc23)ccc1NC(=O)NC1CC1,BPIOICFMTAAKHQ-UHFFFAOYSA-N
rxn:4:208734:223920,CN(C(=O)c1ccc(-c2cccc(-[n+]3cc([O-])on3)c2)c(Cl)c1)C1CCCCC1,JCRCGCYAROSDSM-UHFFFAOYSA-N
rxn:4:217362:226043,COc1c(F)cc(Cl)c(-c2c([N+](=O)[O-])ccc3n[nH]c(Cl)c23)c1[N+](=O)[O-],YDMRCQUIUVHHAC-UHFFFAOYSA-N
rxn:4:198036:225311,CC(C)C12OC(=O)C(=O)N1CCc1ccc(-c3cc(C(F)(F)F)c(C4CC4)cc3Cl)cc12,DHTCGGQWHMJNLB-UHFFFAOYSA-N
rxn:4:211440:222398,Cc1cc(-c2ccc(Cl)c3[nH]cnc23)ccc1NC(=O)NC1CC1,CYPSSKITWBCEFZ-UHFFFAOYSA-N
rxn:4:211451:222398,Cc1cc(-c2cc(Cl)cc3[nH]cnc23)ccc1NC(=O)NC1CC1,GAWGRWDXYQYSNZ-UHFFFAOYSA-N
rxn:4:181322:222926,Cc1cc(-c2cnc(N3CCCC(O)C3)nc2C)cc(Cl)c1C(F)F,HQIYEOOBHODQLP-UHFFFAOYSA-N
rxn:4:199476:226340,CCOC(=O)COc1c([N+](=O)[O-])nc(-c2cc(C#N)cc(C3CC3)c2Cl)c(F)c1C,PIXUDTAMDNISSR-UHFFFAOYSA-N
rxn:4:181444:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cccc(C2CC2)c1F,ZHZNTOUCPHCPHK-UHFFFAOYSA-N
rxn:4:217298:228237,CC(C)c1cc(-c2c[nH]c3c(C#N)ncc(F)c23)cnc1Cl,ZSTPKWWKABHJLI-UHFFFAOYSA-N
rxn:4:181854:222947,CC(C)(C)c1ccc(Cl)c(-c2cnc(N3CCCC(O)C3)nc2Cl)c1,JJBCYTCCDDKQRH-UHFFFAOYSA-N
rxn:4:182891:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cccc2c1CCC2Cl,HHGCBTAXEFOFBD-UHFFFAOYSA-N
rxn:4:191769:228518,CC#Cc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2OC)cc1,CPRIJDCLFHBGDQ-UHFFFAOYSA-N
rxn:4:211493:222398,Cc1cc(-c2ncc(Cl)c3cc[nH]c23)ccc1NC(=O)NC1CC1,FWFGDPJJUKOPRQ-UHFFFAOYSA-N
rxn:4:217502:224418,Cc1cc(-c2cccc3c2-c2ccccc2C3(C)C)cc2[nH]nc(C#N)c12,HWULRLQTKOENRU-UHFFFAOYSA-N
rxn:4:205316:226336,CCc1cc(-c2cc(C#N)c(C3CC3)cc2Cl)ncc1[N+](=O)[O-],FKUJPGZSMKXOCT-UHFFFAOYSA-N
rxn:4:180213:226505,CC(C)COc1ncc(-c2c(C(F)(F)F)ccc(F)c2[Si](C)(C)C)cc1Cl,LVGRYGSFQGFKPR-UHFFFAOYSA-N
rxn:4:217334:227577,CCOc1cc(-c2nccc3c([N+](=O)[O-])c[nH]c23)cc(Cl)c1F,XHJYMPMSRJVDOZ-UHFFFAOYSA-N
rxn:4:182887:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc2c(c1)CCC2,MUHYOMSGRHBNCP-UHFFFAOYSA-N
rxn:4:220564:228618,CC(Cl)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1,BWCSGAYWRNIZEL-UHFFFAOYSA-N
rxn:4:195440:224652,CC(=O)c1nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)ccc1F,JFESEPSNFKPNNX-UHFFFAOYSA-N
rxn:4:180880:226712,C#Cc1cc(Cl)cc(-c2ccc(OCCOC)nc2F)c1,TWSLGEGNBNTMHD-UHFFFAOYSA-N
rxn:4:198546:224648,CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(F)cc(Cl)c3[nH]ccc23)c(Cl)c1,MLRCZOYPUSJGNQ-UHFFFAOYSA-N
rxn:4:181848:223252,C[Si](C)(C)c1cccc(-c2cc(F)c3c(c2)NCCO3)c1Cl,QUSNQVPTMBFLGJ-UHFFFAOYSA-N
rxn:4:181581:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(Cl)cc(C(C)C)c1,UCEUHDZCHOJNIO-UHFFFAOYSA-N
rxn:4:202867:224302,CCOC(=O)c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)[nH]n1,NVIOLNSKUWBTHN-UHFFFAOYSA-N
rxn:4:217029:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(N3CCCC3)nn2)c1F,PZMGCBRHTHJWCU-UHFFFAOYSA-N
rxn:4:218439:225225,Cc1ccccc1-c1ncc(-c2c(C)[nH]c3c(Cl)ncnc23)c(Cl)n1,MICPHZBELVEVDL-UHFFFAOYSA-N
rxn:4:182720:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(F)c2c(c1)OCC2=O,LRXDYUKZLLKAKU-UHFFFAOYSA-N
rxn:4:175070:226340,CCOC(=O)c1cc(F)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1OC,WYWTXCXVFBTGLH-UHFFFAOYSA-N
rxn:4:188970:226340,CCOc1c(-c2cc(C#N)cc(C3CC3)c2Cl)cc(C)cc1[N+](=O)[O-],JMDWVALUYLQQLE-UHFFFAOYSA-N
rxn:4:218439:227118,Cc1[nH]c2c(Cl)ncnc2c1-c1cc(Cl)cc(C2CC2)c1C,TUFRCUSJFLYHNE-UHFFFAOYSA-N
rxn:4:217491:226712,COCCOc1ccc(-c2ccc3c(C#N)n[nH]c3c2C)c(F)n1,GERXTCZNMLPOBP-UHFFFAOYSA-N
rxn:4:191360:227578,COc1cc(OC)c(-c2cc(CC#N)c(Cl)cc2F)cc1Cl,YPWSZFRPOBPWMI-UHFFFAOYSA-N
rxn:4:204345:225817,CCOC(=O)c1cnc2cc(-c3ccc(C(F)(F)F)c(C4CC4)c3)cnc2c1Cl,GLSKDFALPMYOND-UHFFFAOYSA-N
rxn:4:208490:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ncc(C3CC3)cn2)ccc1Cl,XMXYXFITXUFHFF-UHFFFAOYSA-N
rxn:4:183198:222947,CC1(C)Cc2cccc(-c3cnc(N4CCCC(O)C4)nc3Cl)c2C1,OYPBKCICKCQIJW-UHFFFAOYSA-N
rxn:4:178282:228514,Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(C2CC2)c1,YLPNLQFODFOHAL-UHFFFAOYSA-N
rxn:4:217536:226508,CCn1cc(-c2ccc(OCC3CC3)nc2F)c2ncnc(Cl)c21,BWWOKKLLDQRLGR-UHFFFAOYSA-N
rxn:4:197521:226043,COc1c(F)cc(Cl)c(-c2ccc3ncc(C(C)=O)c(Cl)c3c2)c1[N+](=O)[O-],BLENCSIACSRKJK-UHFFFAOYSA-N
rxn:4:188596:226798,CCOc1c(-c2cnc(-n3cccn3)c(Cl)c2)cc(Cl)cc1[N+](=O)[O-],KUJJCBHMSRPLNG-UHFFFAOYSA-N
rxn:4:208734:223921,CN(C(=O)c1ccc(-c2cccc(-[n+]3cc([O-])on3)c2)c(Cl)c1)c1ccccc1,VYXMZAVHVCZPKK-UHFFFAOYSA-N
rxn:4:185770:228187,COCc1ccc(-c2ccc(OCCON)c(Cl)c2)c(Cl)c1,INLQOYVEWWUFHI-UHFFFAOYSA-N
rxn:4:211725:227101,Cc1cc(-c2c(C)ccc3nonc23)c(Cl)cc1C1CC1,DQDGPQYFZDXIPB-UHFFFAOYSA-N
rxn:4:183097:222947,OC1CCCN(c2ncc(-c3ccc(F)c4c3CCCC4)c(Cl)n2)C1,NNHATSHBPIOEAY-UHFFFAOYSA-N
rxn:4:210559:224775,Fc1ccc(-c2cnc(C(F)(F)F)c(C3CCCC3)c2)c2nc(Cl)n(C3CC3)c12,VBJLRZLDNKPGJG-UHFFFAOYSA-N
rxn:4:210086:228714,Cc1cc(C#N)ncc1-c1cc(Cl)c2ccnc(C#N)c2c1,VPBUHYXEGMXGGT-UHFFFAOYSA-N
rxn:4:212060:223165,CC(=O)Nc1ccc(-c2c[nH]c3c(C)cc(Cl)nc23)c(Cl)c1C,OVQFUNRHBGDMCU-UHFFFAOYSA-N
rxn:4:209486:224302,Cc1ccc(-c2ccc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)nn2)cc1,QKBZESWCNJKFLW-UHFFFAOYSA-N
rxn:4:175070:226336,CCOC(=O)c1cc(F)cc(-c2cc(C#N)c(C3CC3)cc2Cl)c1OC,UYIKWNQPIAIILR-UHFFFAOYSA-N
rxn:4:200247:222400,N#CC(Cc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)cc1)c1ccc([N+](=O)[O-])cc1,AFKQMAQZJTYGHZ-UHFFFAOYSA-N
rxn:4:191574:223386,COc1c(C#N)cc(F)cc1-c1cc(/C=N/O)ccc1Cl,SQIRKOLRGUSHQA-UFWORHAWSA-N
rxn:4:220564:223763,O=[N+]([O-])c1nc(-c2ccc(-c3noc(Cc4ccccc4)n3)cc2)n[nH]1,RCZXHJOQQXWOTD-UHFFFAOYSA-N
rxn:4:210460:226545,CCCOc1c(Cl)ccc(-c2ccc(C)c3c(Cl)c(C#N)cnc23)c1F,NFVPSMZGRKRBTC-UHFFFAOYSA-N
rxn:4:178282:227102,Cc1cc(OCC2(C)COC2)cc(C)c1-c1cc(C(C)(C)C)ccc1F,RKBIXLUDRZXZRZ-UHFFFAOYSA-N
rxn:4:187194:227527,CCOc1ccc(F)c(-c2c(C)cc(OCCN3CCCC3=O)cc2C)c1Cl,CFOFQYKZQZLBNQ-UHFFFAOYSA-N
rxn:4:221020:228486,O=[N+]([O-])c1cc(F)cc(-c2n[nH]c3ncnc(Cl)c23)c1,WIWGEKHBAASWLW-UHFFFAOYSA-N
rxn:4:174834:228216,CCOC(=O)C(=O)c1c(F)cc(-c2cncc(C3CC3)c2Cl)cc1F,QPHZOYBLDYHXFQ-UHFFFAOYSA-N
rxn:4:221068:224493,CC(C)(C)[Si](C)(C)OCc1ccc(-c2cnc3c(N)[nH]cnc2-3)cc1,ZJCBZPRVUYXLKA-UHFFFAOYSA-N
rxn:4:188187:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(F)c(OC(F)F)c2[N+](=O)[O-])ccc1Cl,ITPMYBJDFQTVQB-UHFFFAOYSA-N
rxn:4:196041:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(F)cc1C1=NOC(=O)C1,ACOWAKJRKYZHEM-UHFFFAOYSA-N
rxn:4:200855:228396,COc1cc(F)c(-c2cc(C)cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)c2)c(F)c1,ZMTIQYZFGPDWNK-UHFFFAOYSA-N
rxn:4:211503:226326,N#CC1(c2cccc(-c3cc(Cl)c4cn[nH]c4c3)c2F)CC1,OUEWTFFKXFQMPA-UHFFFAOYSA-N
rxn:2:135685:160105,CCn1nnnc1-c1ncccc1NC(C)c1cc(C)ccc1-c1ccc2nn(C)cc2c1,UPZAFADAOITUNE-UHFFFAOYSA-N
rxn:2:157668:74733,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(-c3cnn(C)c3)c2)cc1C,JNNVLTQZWLYBGE-UHFFFAOYSA-N
rxn:2:156874:169947,CCOc1ccc(-c2nnnn2CC)cc1NC1c2ccccc2-c2ccc(OC)c3cccc1c23,SXPGJCTWARMXFP-UHFFFAOYSA-N
rxn:2:68063:162958,CCn1c(NC(C)c2cc3ccccc3c(N(C)C)n2)n[nH]c1=O,PESUIDHBVGVBII-UHFFFAOYSA-N
rxn:2:141847:171756,CCCC(Nn1cnnn1)c1ccc(-c2cc(C)c(C)c(C)c2)cc1,CQIAMBGZZVGBBF-UHFFFAOYSA-N
rxn:2:74989:97608,CCCn1nnnc1-c1ncccc1NC1c2ccccc2Cc2ccccc21,HUWFVEOKJMBBQP-UHFFFAOYSA-N
rxn:2:157668:114765,Cc1cn(-c2ccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(C)c(C)c3)cc2)cn1,PPXYNURQQLFDHM-UHFFFAOYSA-N
rxn:2:138562:154752,CCC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1cccc(-c2ccnn2CC(C)C)c1,JVALZYJRCRLELG-UHFFFAOYSA-N
rxn:2:152620:81380,CCc1cn(-c2c(C)cccc2OC)nc1NC(c1cn[nH]c1)C(C)(C)C,UHXFMXSSOIWETR-UHFFFAOYSA-N
rxn:2:163724:105101,COc1ccc(-c2nnnn2C2CC2)cc1NC(C)c1ccc(-c2ccc[nH]2)cc1,FMXBGUOPGAATAP-UHFFFAOYSA-N
rxn:2:146773:170813,CCC(Nc1cc(=O)[nH]n1Cc1cccc(OC)c1C)c1ccc(-c2cc3cc(OC)ccc3o2)cc1,LQQRODBGUIQNSV-UHFFFAOYSA-N
rxn:2:87213:156925,CCc1c(C(C)CC)n[nH]c1NC1CCCc2ccc(-c3c[nH]c4cccnc34)cc21,TULCRINBUGIRDN-UHFFFAOYSA-N
rxn:2:125960:124496,Cc1ccc(C)c(C(Nc2nccn3c(CC(C)C)nnc23)C(C)(C)C)c1,QTEXHZMXUCOGAJ-UHFFFAOYSA-N
rxn:2:134870:98629,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCCc2ccc(C)cc21,RGZGEYXZFRFSIA-UHFFFAOYSA-N
rxn:2:73951:130817,CC(Nc1cn[nH]c(=O)c1)c1cccc2c1CCCC2,FYNISNQTVANAHP-UHFFFAOYSA-N
rxn:2:147486:142161,CCc1cccc2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)oc12,GXWYFRNNEURUTD-UHFFFAOYSA-N
rxn:2:86497:169277,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)ccc1-c1ccc(OC)c(C)c1,YSQQBFPJNPTKQK-UHFFFAOYSA-N
rxn:2:160532:164469,Cc1cc(NC(C)c2ccc(-c3ccc4cc[nH]c(=O)c4c3)c(C)c2)n2ncc(C3CCC3)c2n1,KRWHICOXHMPQKS-UHFFFAOYSA-N
rxn:2:151363:142967,O=c1[nH]c(=O)c2cc(NC3CCc4cc(-c5cccc6cc[nH]c56)ccc4C3)cn2[nH]1,RFVPYIIUOWSCSV-UHFFFAOYSA-N
rxn:2:97784:163807,COc1cccn2c(NC3CCOc4ccc(-c5ccc6c(cnn6C)c5C)cc43)nnc12,HAJGHFPWKCYZOJ-UHFFFAOYSA-N
rxn:2:73951:170318,Cc1cc(-c2cccc3c2cnn3C)cc(C)c1C(C)Nc1cn[nH]c(=O)c1,RGBCZJMMYGVEHE-UHFFFAOYSA-N
rxn:2:108599:81749,CCC(CC)c1nnc2c(NC(C)c3c(C)ccc(C)c3C)nccn12,ZKVLYVYUCVWKSQ-UHFFFAOYSA-N
rxn:2:108599:143248,CCC(CC)c1nnc2c(NC(C)c3nc4ccccc4n3C(C)CC)nccn12,ZEKINNUFIMYLNO-UHFFFAOYSA-N
rxn:2:74533:159237,COc1cccc(-c2cnc(C(C)Nc3cccc4cn[nH]c(=O)c34)cn2)c1C,JCBFZGQLTJVLEX-UHFFFAOYSA-N
rxn:2:157668:104330,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cc[nH]c3)cc2C)cc1C,IIKQYHZTKSRIAQ-UHFFFAOYSA-N
rxn:2:68063:173103,CCn1c(NC(C)c2ccc(OC)c(-c3cccc(-c4cnco4)c3)c2)n[nH]c1=O,GWGIIQSYWOJCDI-UHFFFAOYSA-N
rxn:2:148549:98686,Cc1cc(C(Nc2cc(C)c(C(F)(F)c3nnn[nH]3)cc2C)c2cn[nH]c2)c(C)o1,RRFWXGFMLJQOBN-UHFFFAOYSA-N
rxn:2:134870:105013,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCOc2ccc(C)c(C)c21,PYBHVVPTEAWHDX-UHFFFAOYSA-N
rxn:2:103292:157490,COc1cc(C)c2[nH]c3c(c2c1)CC(C)CC3Nc1ncnc2occ(C)c12,QPLSFHWEWBWGRJ-UHFFFAOYSA-N
rxn:3:60338:39496:135466,Cc1cc2c(cc1CNC(=O)c1ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c1)OCCO2,BKFOISLYDHPVKR-UHFFFAOYSA-N
rxn:3:60338:6155:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,FPNOFMYTGRPLAO-UHFFFAOYSA-N
rxn:3:50803:24137:144046,CC(C)C(C)(Cc1cccc2ccccc12)NC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,SYZGVZMKAFULDE-SSDKUHEVSA-N
rxn:3:60338:6155:106911,CCC(CC)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)c1cc(C)ccc1C,OIOYBNWHQLQGFM-UHFFFAOYSA-N
rxn:3:60338:1728:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)(F)C3)nn2)c1,JYKJLJYNHQJSKY-UHFFFAOYSA-N
rxn:3:50803:8716:125710,CC(CNC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)CC1(c2ccccc2)COC1,VYZZJYFCZJLBJM-UHFFFAOYSA-N
rxn:3:50803:17:81773,C[C@H](NC(=O)c1ccc(-n2cc(-c3cncc(C(F)F)c3)nn2)cc1)C1(c2ccccc2)CC1,NDAUBBQQRIUISE-KRWDZBQOSA-N
rxn:3:50803:2123:66907,Cc1ccccc1CC1(CNC(=O)c2ccc(-n3cc(C4CCC(F)(F)C4)nn3)cc2)CC1,ZBGFYGPEWVBFLN-UHFFFAOYSA-N
rxn:3:50803:3207:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)c1ccc(-n2cc(Cc3ccc(F)c(F)c3F)nn2)cc1,ZEYSRNBQVGZRGT-UHFFFAOYSA-N
rxn:3:50803:808:75584,COc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)c1,FCJFNMDCVKYBHX-UHFFFAOYSA-N
rxn:3:60338:39714:86795,CC(Cc1ccccc1)(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCC#N)nn2)c1)C1CC1,PJZINTXGGHCDII-UHFFFAOYSA-N
rxn:3:50803:38559:133371,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(Cn5ccnn5)nn4)cc3)CC2)c1C,WQZYOMRVPSVCMN-UHFFFAOYSA-N
rxn:3:47746:12104:69448,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCC(C)(C)c4ccc(OC)c(C)c4C)cn(C4CC4)c3c2F)nn1,GBWVPFXLACYSIO-UHFFFAOYSA-N
rxn:3:59820:2758:94575,CC(C)CCC1(NC(=O)c2cc(-n3cc(CC(F)F)nn3)cc(C(F)(F)F)c2)CC1,MWTFXOVGFYOUBQ-UHFFFAOYSA-N
rxn:3:49156:38590:71719,COCC(C(=O)NC1C(C)(C)C1(C)C)n1cc(-c2cc(F)cc(F)c2)nn1,PNUYJFDXPUWQHQ-UHFFFAOYSA-N
rxn:3:50803:24137:68499,CC(C)(Cc1ccccc1)NC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,KSOCLBRYOZTFBE-UXHICEINSA-N
rxn:3:59820:16907:142033,CONC(=O)c1cc(-n2cc(-c3cnn(C4CCCC4)c3CC(C)C)nn2)cc(C(F)(F)F)c1,JHEWDWXFBPTWHM-UHFFFAOYSA-N
rxn:3:59820:12104:103436,CCc1cn(-c2cc(C(=O)NCC(C)(C)Cc3ccc4c(c3)OCO4)cc(C(F)(F)F)c2)nn1,BDCOFARHWITTHI-UHFFFAOYSA-N
rxn:3:60338:32416:95724,CC1(C#N)CC(c2cn(-c3cc(C(=O)NCC4(Oc5ccccc5)CC4)ccc3C(F)(F)F)nn2)C1,UEFFULCFZHCVGH-UHFFFAOYSA-N
rxn:3:50803:32195:105648,C[C@H](Cc1ccc2c(c1)CCC2)NC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1,OPFHULMEXZOQPL-MRXNPFEDSA-N
rxn:3:60340:8716:118365,Cc1cc(C(=O)NCC(c2ccccc2)C2CC2)ccc1-n1cc(C2CC2(F)F)nn1,JJDZKAQRPYAFKZ-UHFFFAOYSA-N
rxn:3:50803:17:73472,CC1CC1(CNC(=O)c1ccc(-n2cc(-c3cncc(C(F)F)c3)nn2)cc1)c1ccccc1,OLIVHPQQNAVVQT-UHFFFAOYSA-N
rxn:3:41420:38604:88237,O=C(NOC1CC1)c1ccc(C=CCn2cc(C3(c4ccccn4)CCCC3)nn2)c(C(F)(F)F)c1,LYKGLRORKNMNSB-UHFFFAOYSA-N
rxn:3:60580:38256:100977,C=CC[C@@H](C(=O)NCC1CCCC1C1CC1)n1cc(-c2ccc(F)c(F)c2)nn1,IRGHHGJDXUSIDS-BPZDKFOGSA-N
rxn:3:50803:12191:114671,Cc1ccccc1-c1cccc(C)c1NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,YAJSDYQEUHUUPY-LOSJGSFVSA-N
rxn:3:60338:808:114974,CCC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)c1cccc(C)c1,QSOYENLXQRYTRF-UHFFFAOYSA-N
rxn:3:60338:11968:102108,O=C(N[C@@H]1COCC[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,SXMBAIOHQIZEBH-IFMALSPDSA-N
rxn:3:59820:12104:107976,CCc1cn(-c2cc(C(=O)NC(C)C3CC3c3cccc(C)c3)cc(C(F)(F)F)c2)nn1,HDTMJTOSMUDTSO-UHFFFAOYSA-N
rxn:3:60338:11968:92360,Cc1coc2ccc(CCNC(=O)c3ccc(C(F)(F)F)c(-n4cc(CC5CC5)nn4)c3)cc12,FSDXMCAIWYIGFU-UHFFFAOYSA-N
rxn:3:60338:6155:83455,COc1ccc(C)c(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c1,PIBRUAVIIHZHTO-UHFFFAOYSA-N
rxn:3:50803:8716:117433,CCc1ccc(OC(C)(C)CNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)cc1,HHLXKHSYALVOJD-UHFFFAOYSA-N
rxn:3:60338:6155:66939,COc1ccc(C(C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c(C)c1,JNOUMJFOUKNHSO-UHFFFAOYSA-N
rxn:3:59820:11968:99728,CC(C)CC[C@@H](NC(=O)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1)c1ccco1,KECQGIDKLMIVJP-OAQYLSRUSA-N
rxn:3:50803:6494:133684,CC(C)(CNC(=O)c1ccc(-n2cc(-c3cnn(CC#N)c3)nn2)cc1)c1ccccc1,BCXZSYWKISCWPZ-UHFFFAOYSA-N
rxn:3:50803:23188:136430,CC(c1ccccc1)C1(NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)CC1,QIZRBTLKJWMBJZ-UHFFFAOYSA-N
rxn:3:60338:12191:129184,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)c1cccc2c1CCO2,UJDBDDBZRMPMJU-HEFCMCLBSA-N
rxn:3:60338:32416:82231,CC1(C#N)CC(c2cn(-c3cc(C(=O)Nc4c(C5CCCC5)cccc4C4CCCC4)ccc3C(F)(F)F)nn2)C1,LTIZGIGIARBZIS-UHFFFAOYSA-N
rxn:3:50803:23188:98158,COc1cc(C2(CNC(=O)c3ccc(-n4cc(CC5(C#N)CC(F)(F)C5)nn4)cc3)CCC2)ccc1C,DFZPDKBIIXRKSU-UHFFFAOYSA-N
rxn:3:43541:31814:142033,CONC(=O)c1ccc(C#CCn2cc(C3(CN(C)C)CC3)nn2)c(C(F)(F)F)c1,TUVRFNZLLIOQPH-UHFFFAOYSA-N
rxn:3:50803:32416:88640,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC4CCC4c4ccccc4)cc3)nn2)C1,NKHPWOASWQRMNZ-UHFFFAOYSA-N
rxn:3:60338:12191:101572,CCc1ccc(C)c(CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,BCSIQYIICKUNEW-PZJWPPBQSA-N
rxn:3:59820:12104:134615,CCc1cn(-c2cc(C(=O)NCC3CC3c3cccc(C)c3C)cc(C(F)(F)F)c2)nn1,NLJRDQZUCRCTKM-UHFFFAOYSA-N
rxn:3:59823:23188:110076,N#CC1(Cc2cn(-c3ccc(C(=O)NCC4(c5ccccc5)CC4)cc3C(F)(F)F)nn2)CC(F)(F)C1,MAZGOTAKACZILE-UHFFFAOYSA-N
rxn:3:60338:39496:109956,CC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)C(c2ccccc2)C1(F)F,QWWNUMPNTIMZFU-UHFFFAOYSA-N
rxn:3:50803:2758:107032,COc1cc(C)c(C(F)(F)CNC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)c(C)c1,SCPDZDAZHCSWPM-UHFFFAOYSA-N
rxn:3:60338:2758:86586,Cc1cccc(CC(C)C)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1,DROXVCKUBLSESR-UHFFFAOYSA-N
rxn:3:50803:2758:87385,CC(CCNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)Cc1ccccc1,AGPRBGKXUIBPEO-UHFFFAOYSA-N
rxn:3:59820:31368:88237,CCCCCc1cn(-c2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,ZOHKXLATZMAODC-UHFFFAOYSA-N
rxn:3:60638:12191:121040,Cc1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)ccc1C(=O)NCC1(Cc2cccc(C)c2C)CC1,SOTHASLIHHQRJO-LOSJGSFVSA-N
rxn:3:59823:6155:114560,Cn1nnc(-c2cn(-c3ccc(C(=O)NC(CC(C)(C)C)c4ccc5c(c4)OCCCO5)cc3C(F)(F)F)nn2)n1,VQUBVBPUPHQCIP-UHFFFAOYSA-N
rxn:3:60338:14351:123892,N#CC12CC(c3cn(-c4cc(C(=O)NC5(Cc6ccccc6)CCCCCC5)ccc4C(F)(F)F)nn3)(C1)C2,FTPRLPPAPQJVIO-UHFFFAOYSA-N
rxn:3:50803:3207:81773,C[C@H](NC(=O)c1ccc(-n2cc(Cc3ccc(F)c(F)c3F)nn2)cc1)C1(c2ccccc2)CC1,GETWWPNXDMNSEO-KRWDZBQOSA-N
rxn:3:60338:808:95239,O=C(NCC1(CC2CC3CCC2C3)CC1)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1,UNXIDEBEHSHOLG-UHFFFAOYSA-N
rxn:3:59820:12104:116424,CCc1cn(-c2cc(C(=O)NCCC3C(c4cccc(C)c4)C3(F)F)cc(C(F)(F)F)c2)nn1,RIEUXISQKOXEDB-UHFFFAOYSA-N
rxn:3:50803:31361:68801,C[Si](C)(CNC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1)c1ccccc1,XMEWZHZIRSROFQ-UHFFFAOYSA-N
rxn:3:60582:38879:140180,C=CC[C@H](C(=O)NC1C2C3CCC(C3)C12)n1cc(-c2ccc(C)cc2F)nn1,OZVRDLPTXCGKOS-DJHPWHEESA-N
rxn:3:50803:7626:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc(-c3cc(C#N)ccc3F)nn2)cc1)c1ccccc1,CZXSXOIWOZRQKU-UHFFFAOYSA-N
rxn:3:50803:23186:121676,COc1cc(OC)cc(C(C)CNC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)c1,XJQXEFGVTYPNHX-OYYWJBJPSA-N
rxn:3:49499:6378:66398,CCc1cc(-c2cn(C[C@H]3C[C@H](C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)C3)nn2)ncn1,BTVUCDRCQOPIFY-VBSKQQQISA-N
rxn:3:60338:32416:66946,COc1ccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)C(C)C)cc1OC,NNZMXVQLDXSEGR-ZUQPMPHSSA-N
rxn:3:59820:17547:113646,CCONC(=O)c1cc(-n2cc(-c3cc(C)n(C4CCC4)n3)nn2)cc(C(F)(F)F)c1,XDVCJXKRCDSPPK-UHFFFAOYSA-N
rxn:3:50803:32621:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(-n2cc([C@@H]3CCC(F)(F)C3)nn2)cc1,WSNWHXUZZSCDBL-HXUWFJFHSA-N
rxn:3:41420:28591:142033,CONC(=O)c1ccc(C=CCn2cc(C3(c4cccnc4)CCCC3)nn2)c(C(F)(F)F)c1,MDFXHLWGSDIWQN-UHFFFAOYSA-N
rxn:3:60338:6155:113133,Cc1ccccc1CC(CC(C)(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,VQWKBGNWZJSANA-UHFFFAOYSA-N
rxn:3:60638:22939:80394,Cc1cc(-n2cc(-c3nccc(C)c3F)nn2)ccc1C(=O)NCC1(Cc2ccccc2)CC1,QIEVYGCBOGNEKY-UHFFFAOYSA-N
rxn:3:60338:39714:141508,Cc1cc(C)c(CCC(C)(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCC#N)nn3)c2)c(C)c1,LWCBOFVRNVLSJM-UHFFFAOYSA-N
rxn:3:50803:31361:78805,CC1(CNC(=O)c2ccc(-n3cc(C4CC(C#N)C4)nn3)cc2)Cc2ccccc2C1,WAUCSEHKMMZVPS-UHFFFAOYSA-N
rxn:3:50803:23188:95071,Cc1c(CNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cccc1C1CC1,RYYWHPAPJIBFKJ-UHFFFAOYSA-N
rxn:3:50803:482:133507,Cc1ccccc1OC(C)CNC(=O)c1ccc(-n2cc(C(F)(F)C(F)(F)F)nn2)cc1,MYDAGZBQMSRTED-UHFFFAOYSA-N
rxn:3:60338:3846:120203,COc1ccc2c(c1)C(C)(C)CCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)C3)nn2)c1,KPLHVWMBPWYGBJ-UHFFFAOYSA-N
rxn:3:50803:32083:102957,C=C1CC(c2cn(-c3ccc(C(=O)NCC4(c5ccccc5)CCC4)cc3)nn2)C1,MMNMYDIRIHZYNX-UHFFFAOYSA-N
rxn:3:60582:38333:105767,C=CC[C@H](C(=O)NC1COC1(C)C(C)C)n1cc(-c2cccc(F)c2)nn1,KXLDDXFIZSDEKI-PGYGNJIDSA-N
rxn:3:60338:28725:114564,CCC1CCC(C2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc([C@H]5C[C@@H](C#N)C5)nn4)c3)CC2)CC1,HNSLEQOYBZFJKE-MEIHQAMXSA-N
rxn:3:60340:2758:68801,Cc1cc(C(=O)NC[Si](C)(C)c2ccccc2)ccc1-n1cc(CC(F)F)nn1,LRVYUNILTKJITH-UHFFFAOYSA-N
rxn:3:60338:709:69687,CC=Cc1cn(-c2cc(C(=O)NC(C)C3CCC(C)C3)ccc2C(F)(F)F)nn1,PGTDMMFQIZCMIQ-UHFFFAOYSA-N
rxn:3:60338:23192:85583,O=C(NC1(C2Cc3ccccc3C2)CC1)c1ccc(C(F)(F)F)c(-n2cc(CC3(C(F)F)CC(F)(F)C3)nn2)c1,SZSJPKIHDPBMAB-UHFFFAOYSA-N
rxn:3:60580:38272:136788,C=CC[C@@H](C(=O)NC1(C(CC)CC)CC1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,DNOHDLRXQNDHJK-SFHVURJKSA-N
rxn:3:60638:927:128473,Cc1cc(-n2cc(CCC(C)(C)C#N)nn2)ccc1C(=O)NC(Cc1ccccc1)CC(C)(C)C,SZSJRJGFUJVQPB-UHFFFAOYSA-N
rxn:3:50803:32416:132524,Cc1oc2ccccc2c1CCNC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,GHDVJTCPGFMHPQ-UHFFFAOYSA-N
rxn:3:60582:38590:130992,C=CC[C@H](C(=O)NCC(C)(C)COC)n1cc(-c2cc(F)cc(F)c2)nn1,FJNOBPITFZFWKI-QGZVFWFLSA-N
rxn:3:59820:12104:118651,CCc1cn(-c2cc(C(=O)NCC(C)Cc3ccc4c(c3)OCCO4)cc(C(F)(F)F)c2)nn1,GQLVQBOKEVAERS-UHFFFAOYSA-N
rxn:3:60338:6155:76908,Cn1nnc(-c2cn(-c3cc(C(=O)NC4(c5ccc6c(c5)OCO6)CCC4)ccc3C(F)(F)F)nn2)n1,FXTCAVKXTUXYFO-UHFFFAOYSA-N
rxn:3:60638:31829:110076,Cc1cc(-n2cc(-c3ncccc3C(F)F)nn2)ccc1C(=O)NCC1(c2ccccc2)CC1,KVFYWHLYDGFPOZ-UHFFFAOYSA-N
rxn:3:60582:2607:140300,C=CC[C@H](C(=O)N[C@H](CC)c1ccccc1)n1cc(-c2cccc(C=C)c2)nn1,QJVJDVMBMVQORU-FYYLOGMGSA-N
rxn:3:59820:39087:106328,O=C(NCC1CCC(c2ccccc2)C1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,JHVDRUCNBJQHTC-UHFFFAOYSA-N
rxn:3:50803:39714:86134,Cc1ccc(C(C)C)cc1OCC(NC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)C(C)(C)C,LCJRUWHFWXPGSK-UHFFFAOYSA-N
rxn:3:50803:808:99568,COc1ccc(CC2(CNC(=O)c3ccc(-n4cc(CCCF)nn4)cc3)CC2)cc1,DLCRDCGAWKZPQK-UHFFFAOYSA-N
rxn:3:60338:6155:101713,CCC(C)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)CC1CCCC1,OHCGYGJTIWSAGU-UHFFFAOYSA-N
rxn:3:60338:3205:140625,O=C(NCc1cccc2c1CCC2)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,QXNNBVJNPUAMAC-UHFFFAOYSA-N
rxn:3:59820:9652:113646,CCONC(=O)c1cc(-n2cc(Cn3ccc4cc(CC)ccc43)nn2)cc(C(F)(F)F)c1,FRINUBVYCCWQNQ-UHFFFAOYSA-N
rxn:3:50803:39087:86487,Cc1ccccc1C1(CNC(=O)c2ccc(-n3cc(C4CC4)nn3)cc2)CCOC1,OTJMHSANPDPLTD-UHFFFAOYSA-N
rxn:3:49156:4287:91677,COCC(C(=O)NC(c1ccc2c(c1)CCO2)C1CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,OGRNMBKFFNJUIR-UHFFFAOYSA-N
rxn:3:50803:543:131091,CC(NC(=O)c1ccc(-n2cc(-c3c(F)c(F)nc(F)c3F)nn2)cc1)C1(c2ccccc2)CCC1,CACRIKOFGIKUQC-UHFFFAOYSA-N
rxn:3:60338:927:118970,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NC3CCCC3c3ccccc3)ccc2C(F)(F)F)nn1,NYKUDDDMDRBIIB-UHFFFAOYSA-N
rxn:3:60338:927:109999,CC(C)(C#N)CCc1cn(-c2cc(C(=O)NC(c3ccc(C4CC4)cc3)C(C)(C)C)ccc2C(F)(F)F)nn1,IARUDZFTOVMQNF-UHFFFAOYSA-N
rxn:3:50803:32416:128473,CC(C)(C)CC(Cc1ccccc1)NC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,ZEVIIOZQSNNWJK-UHFFFAOYSA-N
rxn:3:60338:927:121691,CCOc1ccc(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)c(C)c1,LMGDEXNIKFCWMI-UHFFFAOYSA-N
rxn:5:196788:226596:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc(F)c(OC(C)C)c1F,KCBLPBZLMUOFFV-UHFFFAOYSA-N
rxn:5:198657:228983:223324,C#Cc1ccccc1-c1ccnc2c(-c3cc(C)c4cn[nH]c4c3)cccc12,YFGUTBZOKJHTSO-UHFFFAOYSA-N
rxn:5:182634:223456:225812,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccoc23)c(F)c(OC(C)C)c1F,HZGGEHOHGCPHHB-UHFFFAOYSA-N
rxn:5:196340:228116:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1cccnc1OC(C)C,AGAFZNMZGBINGL-UHFFFAOYSA-N
rxn:5:194936:223456:223235,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cn[nH]c2)cc1,BIVICROBFLWLFU-UHFFFAOYSA-N
rxn:5:179756:227031:223456,N#Cc1cc(C2CC2)ccc1-c1ccccc1Oc1cccc(-c2ccc(=O)[nH]n2)c1,KZAXWYRCWCVBTH-UHFFFAOYSA-N
rxn:5:194946:227978:227902,CCc1cc(-c2cccc(-c3cc(C(C)C)ccc3F)c2C#N)ccc1C#N,SBDBQHOFXFEKRY-UHFFFAOYSA-N
rxn:5:194946:227029:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc(-c2ccccc2C(C)(C)C#N)c1C#N,ZHOSMEMYWKVXKB-UHFFFAOYSA-N
rxn:5:196765:228396:223456,COc1cc(F)c(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)c(F)c1,USUOSOINCJWCSU-UHFFFAOYSA-N
rxn:5:195464:223459:226135,Cc1cc(-c2cc(C3CC3)c(C#N)cc2C)c(C#N)c(-c2[nH]ncc2C)c1,GLXNJNBACUKFGO-UHFFFAOYSA-N
rxn:5:198521:227588:223248,COc1cc(F)cc(OC)c1-c1cc2[nH]ccc2cc1-c1cnc2[nH]c(=O)ccc2c1,FBJHYIJMKBABEK-UHFFFAOYSA-N
rxn:5:194934:223211:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(OC)c2[nH]ccc12,IHLLWBCVACXGGR-UHFFFAOYSA-N
rxn:5:180879:227107:223380,C#Cc1cc(-c2ccc3oc(=O)[nH]c3c2)ccc1-c1cc(C)cc(C2CC2)c1F,DZXHKWXTQYZFQZ-UHFFFAOYSA-N
rxn:5:196333:223456:223418,O=c1ccc(-c2ccc(-c3cccc(-c4c[nH]cc5nccc4-5)c3)cn2)n[nH]1,SHDBKYFSKPGKDB-UHFFFAOYSA-N
rxn:5:181957:223346:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(c2)CNC3=O)cc1,XZEFZIKIBUNLFV-UHFFFAOYSA-N
rxn:5:194934:223299:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc2c(C)cccc2[nH]1,IFAHLXTUFAZWCS-UHFFFAOYSA-N
rxn:5:198230:227107:228315,CCOc1cc(-c2cc(C)c(-c3cc(C)cc(C4CC4)c3F)cn2)c(F)cn1,RVJCBCFFAOHGHZ-UHFFFAOYSA-N
rxn:5:198630:228044:223456,Cc1cc(-c2ccc3cc(-c4ccc(=O)[nH]n4)cnc3c2)c2nccn2c1,AKXKISBASJQHFB-UHFFFAOYSA-N
rxn:5:198636:227369:223456,O=c1ccc(-c2cc3cccc(-c4cc(F)ccc4OC4CC4)c3cn2)n[nH]1,CEORLBYYMKGKPH-UHFFFAOYSA-N
rxn:5:197213:223456:226133,COc1c(-c2cc(C3CC3)cc(C#N)c2C)cc(-c2ccc(=O)[nH]n2)c2[nH]ccc12,JMSFKIVUZJYYDG-UHFFFAOYSA-N
rxn:5:195299:225815:223456,COc1cc(-c2ccc(C3CC3)cc2C(F)(F)F)cnc1-c1ccc(=O)[nH]n1,AINZQVCSXXPTDX-UHFFFAOYSA-N
rxn:5:181276:223456:223370,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(F)c2[nH]ncc12,UZALIHRTDVFCCQ-UHFFFAOYSA-N
rxn:5:180881:223369:227036,C#Cc1c(-c2cc(F)c3cn[nH]c3c2)cccc1-c1cc(C2CC2)ccc1C#N,KMFNASIYCAXLGF-UHFFFAOYSA-N
rxn:5:197566:223456:227673,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cccc(C(C)(F)F)c1F,AGADXGMMMOJGEX-UHFFFAOYSA-N
rxn:5:183061:223062:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cnc(C3CCNCC3)cc2F)C1=O,KITDGHPOYXKQFV-UHFFFAOYSA-N
rxn:5:198527:228267:223456,COc1c(C)ccc(F)c1-c1ccc2c(-c3ccc(=O)[nH]n3)c[nH]c2c1,PSFDFOHVVPEFPN-UHFFFAOYSA-N
rxn:5:191683:226710:223456,CCOc1ccc(-c2ccc(=O)[nH]n2)nc1-c1ccc(F)c([Si](C)(C)C)c1F,ORJMRRKFMNKOTG-UHFFFAOYSA-N
rxn:5:198517:225821:223456,O=c1ccc(-c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)c3cc[nH]c3c2)n[nH]1,CXKKVXCQYSZWLJ-UHFFFAOYSA-N
rxn:5:182891:223365:227361,COc1cc(C2CCc3c(-c4cc5[nH]ncc5cc4F)cccc32)c(OC)cc1C,PEIAWEIDMHXFPH-UHFFFAOYSA-N
rxn:5:194936:223456:226441,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCCC2)cc1F,BPLDACFNYSUDJE-UHFFFAOYSA-N
rxn:5:195464:223459:227902,CCc1cc(-c2cc(C)cc(-c3[nH]ncc3C)c2C#N)ccc1C#N,AACJGMFTYKMWFJ-UHFFFAOYSA-N
rxn:5:198685:227089:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccncc1C1CCCC1,OSAONTMRPNMCAE-UHFFFAOYSA-N
rxn:5:181581:225635:223456,Cc1cc(C)n(-c2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc(C(C)C)c3)c2)n1,ZLACBMWUDFMFEN-UHFFFAOYSA-N
rxn:5:194934:227277:223324,C#Cc1nc(-c2cc(C)c3cn[nH]c3c2)ccc1-c1ccc(N(C)C)c(C#N)c1,WNINDWNLKFDPPC-UHFFFAOYSA-N
rxn:5:194934:227107:228131,C#Cc1nc(-c2cc(F)cc(CC#N)c2)ccc1-c1cc(C)cc(C2CC2)c1F,XCQFESZOCNAQGY-UHFFFAOYSA-N
rxn:5:194947:223248:228073,N#Cc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1c(F)ccc2ccoc12,WRKQGEHYQRMHKS-UHFFFAOYSA-N
rxn:5:198920:223248:226945,Cc1cc(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc3cc[nH]c3c2C)c2ncccc2c1,LKZHRAODYHRGNX-UHFFFAOYSA-N
rxn:5:194936:223456:228048,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cnc2c(ccn2C)c1,MQYCSEMQEGOLRN-UHFFFAOYSA-N
rxn:2:133962:110576,CCC(C)(C)C(Nc1[nH]nc(CC(C)C(C)(C)C)c1C)c1ccccc1,NWHYDFYGQOYQAW-UHFFFAOYSA-N
rxn:2:166673:105101,COc1ccc(-n2nnnc2C2CC2)cc1NC(C)c1ccc(-c2ccc[nH]2)cc1,UWWKFWWXOQZZAK-UHFFFAOYSA-N
rxn:2:133962:141942,CCc1ccccc1C(Nc1[nH]nc(CC(C)C(C)(C)C)c1C)C1CC1,QQPZZLGBMVWJMD-UHFFFAOYSA-N
rxn:2:122351:73581,c1cc(C2CC2)cc(C(Nc2c[nH]nn2)C2CC2)c1,HKMQEHARCCTBMF-UHFFFAOYSA-N
rxn:2:68063:131697,CCn1c(NC(CCC(C)C)c2c[nH]c3ccccc23)n[nH]c1=O,QEBQIMOUIQMXQN-UHFFFAOYSA-N
rxn:2:76493:158198,CCN1CCc2n[nH]c(NC3CCCc4ccc(-c5ccnc(C)c5C)cc43)c2C1,FBZBHQVGLZEBRI-UHFFFAOYSA-N
rxn:2:68063:171177,CCOc1cc(C)cc(-c2cccc3c2CCCC3Nc2n[nH]c(=O)n2CC)c1,NZLRGJPLHPQOPB-UHFFFAOYSA-N
rxn:2:138562:171912,CCC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1cccc(-c2cc3c(OC)cccc3[nH]2)c1,UTJWBLQXELYDRO-UHFFFAOYSA-N
rxn:2:167611:163458,COc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(OC)c(-c3ccc(-n4cccn4)cc3)c2)cc1C,AYJLQDGKYPMBNB-UHFFFAOYSA-N
rxn:2:163724:116441,COc1ccc(-c2nnnn2C2CC2)cc1NC(C)c1ccc(-n2cccc2)cc1,XIOVGBYNHCYJDW-UHFFFAOYSA-N
rxn:2:156874:105101,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1ccc(-c2ccc[nH]2)cc1,NPSIIICXIUXVCY-UHFFFAOYSA-N
rxn:2:90128:138649,Cc1ccc(C)c(C(Nc2nccn3c(CC(C)(C)C)nnc23)C(C)C)c1,FFHUFKJOZTUDQZ-UHFFFAOYSA-N
rxn:2:164303:81380,COc1ccc(C(C)n2cc(NC(c3cn[nH]c3)C(C)(C)C)cn2)c(C)c1,XDLCHLILEHJMGJ-UHFFFAOYSA-N
rxn:2:147486:144074,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1COc2ccc(-c3ccc4nn(C)cc4c3)cc21,CHEMYGLJMYXUMC-UHFFFAOYSA-N
rxn:2:111229:156284,Cn1nccc1-c1ccc2c(c1)C(Nc1[nH]nc3c1CCCC3(C)C)CCC2,MRDLDSMMFJCQSO-UHFFFAOYSA-N
rxn:2:157668:152545,Cc1ccc(Cn2[nH]c(=O)cc2NC(c2ccc(-c3cnn(C)c3)cc2)C2CC2)cc1C,WFPWQABZMRVJRG-UHFFFAOYSA-N
rxn:2:125960:109097,Cc1cccc(C(Nc2nccn3c(CC(C)C)nnc23)C(C)(C)C)c1C,WHDHHSMAESCGDF-UHFFFAOYSA-N
rxn:2:87543:89120,CCCn1nnnc1-c1cccnc1NC(C)c1cccc(CC(C)C)c1,ACMHQWAEFGOTBM-UHFFFAOYSA-N
rxn:2:76605:138649,CCC(C)Cc1nnc2c(NC(c3cc(C)ccc3C)C(C)C)nccn12,FRTZRQLPVYOBDK-UHFFFAOYSA-N
rxn:2:73954:171314,c1cc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CC3)c2occc2c1,QGRDTXGRDNAMSD-UHFFFAOYSA-N
rxn:2:130925:171552,COc1cc(-c2cn(C)c3ccccc23)ccc1C(C)Nc1c(C)ccn2c(C(C)C)nnc12,GUDRVGACOQHPRT-UHFFFAOYSA-N
rxn:2:156874:150892,CCOc1ccc(-c2nnnn2CC)cc1NC1CCCc2ccc(-c3nccc(OC)c3C)cc21,IVZUKOZADZRZLA-UHFFFAOYSA-N
rxn:2:76493:167387,CCN1CCc2n[nH]c(NC3CCc4ccc(-c5ccc6[nH][nH]c(=O)c6c5)cc43)c2C1,UUFIXBKWNKAQLT-UHFFFAOYSA-N
rxn:2:136355:108953,CCC(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1cccc(C(C)C)c1,GSIYOLZWTSHJSI-UHFFFAOYSA-N
rxn:2:72417:170081,CCn1nnnc1-c1ccncc1NC(C)c1cc(C)ccc1-c1ccc2n[nH]c(C)c2c1,DTJFIETUEDMANW-UHFFFAOYSA-N
rxn:2:129773:77275,Cc1ccc(C)c(C(NC2CC3CCC4C3C24)c2nnn[nH]2)c1,IIKBRQVCPFCVBF-UHFFFAOYSA-N
rxn:2:95030:172018,Cc1cc(C(C)Nc2cccc3c(=O)[nH]ncc23)ccc1-c1ccc2[nH]cnc2c1C,VZJJHZKIXYCQDE-UHFFFAOYSA-N
rxn:2:157363:105101,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3ccc[nH]3)cc2)cc1C,QPHSVOGIGLUOSI-UHFFFAOYSA-N
rxn:2:134870:137001,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCCCc2c(C)ccc(C)c21,VLFMKNYQEPXURZ-UHFFFAOYSA-N
rxn:2:125298:70929,CC1(C)CCCCc2ccccc2C1Nc1cccn2c(C3CCC3)nnc12,PUFZZDQKWMIZGH-UHFFFAOYSA-N
rxn:2:158439:109244,Cc1cc(-n2cc(NC(c3cn[nH]c3)C(C)C)c(CC(C)C)n2)cnc1C,YZRSTQKVAXOLHL-UHFFFAOYSA-N
rxn:2:153842:102868,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2nc(C)n(C3CC3)c2C)cc1,ZGKDKIVKRVHVCQ-UHFFFAOYSA-N
rxn:2:87938:81380,Cc1cccc2nc(NC(c3cn[nH]c3)C(C)(C)C)n(C)c12,PWNHZFRVPVHHBK-UHFFFAOYSA-N
rxn:2:147486:94721,CCOc1cccc2c1C(Nc1cc(-c3ccc(=O)[nH]n3)ccc1C)CC2,XCUNQYBRAILEAJ-UHFFFAOYSA-N
rxn:2:151339:77135,CCOc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cn[nH]c3)cc2)cc1C,DSTOKSITDGTDJZ-UHFFFAOYSA-N
rxn:2:103292:167939,Cc1cc(C(C)Nc2ncnc3occ(C)c23)ccc1-c1cccc2nonc12,MTCLONOQCOGMSP-UHFFFAOYSA-N
rxn:1:43901:3168,O=C1CCCC(n2cc(-c3cc(Br)cc(F)c3O)nn2)C1,ZMTRRJPCTUSENR-UHFFFAOYSA-N
rxn:1:61872:1598,C[Si](C)(C)Cn1cc(C(C#N)O[Si](C)(C)C)nn1,WMRYCHMMAZBNDZ-UHFFFAOYSA-N
rxn:1:59878:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(Cc3c(Br)cccc3Br)nn2)c1,YKFUDAHRLPNNCO-UHFFFAOYSA-N
rxn:1:52472:31526,Nc1cc(Cl)c(C2CC2CCn2cc(-c3cc(I)cc(I)c3)nn2)cc1F,BQVLQPUZNYFOJI-UHFFFAOYSA-N
rxn:1:62565:2427,Cc1ncc(C(=O)O)c(NOCc2cn(-c3ccnc4[nH]cc(I)c34)nn2)n1,PQZRELCHHAWBRK-UHFFFAOYSA-N
rxn:1:61837:1598,C[Si](C)(C)OC(C#N)c1cn(-c2cncc(Cl)n2)nn1,DSMLZTJLEGRAGW-UHFFFAOYSA-N
rxn:1:65609:28631,O=C(O)C1CCC(c2cn(-c3c(Br)cc(Br)cc3Br)nn2)N1,NQXCLHQKCAVHIH-UHFFFAOYSA-N
rxn:1:57273:771,Brc1cccc(Br)c1CCCn1cc(CCC2(CCI)N=N2)nn1,FLILNKKSQMXEIO-UHFFFAOYSA-N
rxn:1:53562:1845,CCCCC(C)(C)C(O)c1cn(Cc2ccc(Br)cc2I)nn1,DBWRZHKORDVUDC-UHFFFAOYSA-N
rxn:1:62274:2763,OCC(O)COn1cc(-c2cc(Cl)cc(Br)c2O)nn1,OQRDQGCMRDNWOJ-UHFFFAOYSA-N
rxn:1:62274:2788,OCC(O)COn1cc(-c2cc(Br)cc(Br)c2O)nn1,ZEHHXRSWOULUFN-UHFFFAOYSA-N
rxn:1:43626:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cnc(Br)cn4)nn3)cc21,AHPTYIRIGUPJMR-UHFFFAOYSA-N
rxn:1:59847:6378,CCc1cc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)ncn1,LQADNYPWZCFLME-IUODEOHRSA-N
rxn:1:45191:6518,CC(C)(CBr)CCc1cn(C2=C(Cl)C(=O)N(C3CC3)C2O)nn1,BFEJZYZBEKEDIB-UHFFFAOYSA-N
rxn:1:41732:31313,O=c1ccc(-c2cn(CC=Cc3c(F)cccc3I)nn2)n[nH]1,SNWMQQLBUNAARB-UHFFFAOYSA-N
rxn:1:62688:6256,N#CCNc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncn1,MULZSLARUZGOMR-UHFFFAOYSA-N
rxn:1:61778:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(Cc4n[nH]nc4C)nn3)cc21,CHWMGOPYNNSFSV-UHFFFAOYSA-N
rxn:1:62688:28670,NC(CCC(F)(F)F)c1cn(-c2cc(I)cc(I)c2I)nn1,PLLKDCGXWVTIML-UHFFFAOYSA-N
rxn:1:52703:23448,O=Cc1cc(Cl)cc(C2CC2CCn2cc(-c3ccc(C4CC4)nc3Cl)nn2)c1O,VKWQRPOXXZJVJJ-UHFFFAOYSA-N
rxn:1:39929:2777,Cc1ccc(Cc2cn(CC=Cc3c(C)n[nH]c3N)nn2)c(Br)c1,CCYBZCSJSBWCHB-UHFFFAOYSA-N
rxn:1:57744:5219,CCC(Cc1cn(CCCc2cc(Br)cc(Br)c2O)nn1)c1ccc(OC)cc1Cl,IHQNQEPARZLZJZ-UHFFFAOYSA-N
rxn:1:51156:15333,COc1cc(-c2cn([C@H]3CCC[C@H]3OC(=O)Cl)nn2)ccc1-n1nccc1I,VAKRNQSPOXDYQP-DZGCQCFKSA-N
rxn:1:59267:1517,Nc1cc(Cl)c(CCCCn2cc(-c3cccc(I)c3)nn2)c(Cl)c1,KWGPWNXFPRFJCQ-UHFFFAOYSA-N
rxn:1:62179:5800,Brc1cncc(-n2cc(C3(OCc4cccc(I)c4)CCCC3)nn2)c1,NUZMYRIQLXDISG-UHFFFAOYSA-N
rxn:1:62863:23466,CC(C)(C)c1cc(Cl)c(-c2cn(-c3nonc3NC(=O)CCl)nn2)cn1,WFGSTNRIWGWWEZ-UHFFFAOYSA-N
rxn:1:47483:20555,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3cnc(Cl)c(I)c3N)nn2)cc1Cl,WSOUHCPLWOJQEG-UHFFFAOYSA-N
rxn:1:41797:5149,CCC(Cc1cn(CC=Cc2c(I)ccnc2F)nn1)c1ccc(O)cc1C,BMSDICDFUFXEDZ-UHFFFAOYSA-N
rxn:1:48678:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC(O)C(O)c4cccc(O)c4Cl)nn3)cc21,OMXOIBDLIJFTSX-UHFFFAOYSA-N
rxn:1:62688:3500,Nc1nnnn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,QHKGWAWQEJKCCS-UHFFFAOYSA-N
rxn:1:47486:12243,COc1cc(Cl)c(-c2cn(CC(O)C(O)c3ccc(N)c(Cl)c3Cl)nn2)cc1Cl,KJKOZVLEMGWAQO-UHFFFAOYSA-N
rxn:1:50353:771,Cc1c(N)ccc(C2C(Cn3cc(CCC4(CCI)N=N4)nn3)C2(F)F)c1Cl,VGVVJAXZSTTXOI-UHFFFAOYSA-N
rxn:1:52345:31526,Oc1cc(Cl)c(C2CC2CCn2cc(-c3cc(I)cc(I)c3)nn2)cc1Cl,YYUVCBIWSJXQTC-UHFFFAOYSA-N
rxn:1:65748:32211,CC(C)(OCCCI)c1cn(CC=Cc2ccc(O)nn2)nn1,WKCNGRTZDUTCJX-UHFFFAOYSA-N
rxn:1:62274:3168,OCC(O)COn1cc(-c2cc(Br)cc(F)c2O)nn1,PNNAWVDOJZAVTK-UHFFFAOYSA-N
rxn:1:62688:2678,FC(F)(F)c1n[nH]cc1CCc1cn(-c2cc(I)cc(I)c2I)nn1,RULJFMJZKIRNKV-UHFFFAOYSA-N
rxn:1:62688:23650,CC(=O)c1ccnc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,XUEAMAZKZYDHKJ-UHFFFAOYSA-N
rxn:1:42331:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cncc(CO)c4)nn3)cc21,JLNLVLOZPPGFDK-UHFFFAOYSA-N
rxn:1:64357:14014,CC(C)Oc1ccc(Br)cc1-c1cn(CC2CC(=O)N(c3c(Cl)cncc3I)C2)nn1,GDIUKGIPSOQRMR-UHFFFAOYSA-N
rxn:2:79526:145533,CCOc1cc(-c2ccc3c(c2)C(Nc2nccn4c(CC)nnc24)CO3)ccc1OC,DVOHUDSGZNMALL-UHFFFAOYSA-N
rxn:2:113864:163807,Cc1c(-c2ccc3c(c2)C(Nc2ccccc2-c2nnnn2C2CC2)CCO3)ccc2c1cnn2C,JIBBMKUVFHRZPM-UHFFFAOYSA-N
rxn:2:107105:104330,Cc1cc(-c2cc[nH]c2)ccc1C(C)Nc1cccn2c(C(C)(C)C)nnc12,QEKOIVCOMNEAOP-UHFFFAOYSA-N
rxn:2:76489:163723,COc1ccc(-c2cccc3c2C(Nc2cc(-c4ccc(=O)[nH]n4)nn2C)CC3)c(OC)c1,CVWNUMNWBBCZHA-UHFFFAOYSA-N
rxn:2:138990:77224,CCCC(Nc1cnc(C(F)(F)c2nnn[nH]2)c(C)c1)c1cc(C)ccc1C,GHOPKZOMYZTOBO-UHFFFAOYSA-N
rxn:2:104126:173005,CCc1cc(-c2cc(C(C)Nc3ccc(C(C)C)n(CC)c3=O)c(C3CC3)o2)ccc1OC,JIWZNORPWBBUPW-UHFFFAOYSA-N
rxn:2:68063:110310,CCCCC(Nc1n[nH]c(=O)n1CC)c1ccc2ccccc2c1,WAIVNOXOBRUWFU-UHFFFAOYSA-N
rxn:2:83433:102146,Cc1ccc(CC2CCC(NC3(c4nnn[nH]4)CCOCC3)CC2)c(C)c1C,RWQBWPKSEDGUBW-UHFFFAOYSA-N
rxn:2:153842:124133,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCCCc3ccccc32)cc1,GKLAWQDADPGJLD-UHFFFAOYSA-N
rxn:2:163140:158914,COc1ccc(-c2ccc3c(c2)CCC(Nc2c(N=O)c(=O)[nH]c4nc(C)nn24)C3)cc1,KDOQHAPYLPGYQM-UHFFFAOYSA-N
rxn:2:137800:97167,CC(Nc1cccnc1-c1nnnn1C(C)C)c1ccccc1-c1ccco1,IXVLLCPGSYMASK-UHFFFAOYSA-N
rxn:2:138615:113562,CCCn1nnnc1NC(C)c1ccc2c(c1)C(C(C)C)CCC2(C)C,KGXNBFYJYPGKCQ-UHFFFAOYSA-N
rxn:2:91526:169613,CCCCn1nnnc1NC(CC)c1ccc(-c2c(CC)cc(C)cc2CC)cc1C,SJPTULKRGVLUPQ-UHFFFAOYSA-N
rxn:2:147486:89544,COc1ccc2c(c1C)CCCC2Nc1cc(-c2ccc(=O)[nH]n2)ccc1C,MDBANAMFNGTGPC-UHFFFAOYSA-N
rxn:2:153842:157184,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cnc3ccc(-c4c[nH]nc4C)nn23)cc1,OXCPDXYSSVSHAT-UHFFFAOYSA-N
rxn:2:138562:161340,COc1ccc(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)[nH]n3)no2)cc1OC,CHOHDXULFHBKGR-UHFFFAOYSA-N
rxn:2:157363:99129,CCC(Nc1cc(=O)[nH]n1Cc1cc(C)c(OC)c(C)c1)c1ccc2c(c1)OCO2,BIPYEZJYRSMDDM-UHFFFAOYSA-N
rxn:2:108599:101622,CCC(CC)c1nnc2c(NC(C)c3cc(C)c(C)cc3C)nccn12,KCLPIRYRWMPGLS-UHFFFAOYSA-N
rxn:2:167611:144901,COc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(OC)c(-c3ccc4ocnc4c3)c2)cc1C,UEAHKARODMOXCB-UHFFFAOYSA-N
rxn:2:72417:160105,CCn1nnnc1-c1ccncc1NC(C)c1cc(C)ccc1-c1ccc2nn(C)cc2c1,OYLKXHNBUAIPNR-UHFFFAOYSA-N
rxn:2:172567:109244,CC(C)C(Nc1ccc(Oc2ccccc2C(C)(C)C)cc1)c1cn[nH]c1,LUKJWKLTYQWWCA-UHFFFAOYSA-N
rxn:2:131379:149053,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)C2CC2(F)F)cc1-c1cnn(C(C)=O)c1,KNMLEAOYPDNREI-UHFFFAOYSA-N
rxn:2:157668:151604,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cc3c(o2)CCc2cn[nH]c2-3)cc1C,VZVCTWUAYLXYFR-UHFFFAOYSA-N
rxn:2:167890:152551,CC(C)c1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-n3ccc(=O)cc3)cc2)cc1,ROXUCXYAKAIGEJ-UHFFFAOYSA-N
rxn:2:138879:143206,Cc1nc2c(NC(C)c3cccc(OCc4nn(C)c5ccccc45)c3)n[nH]c(=O)n2n1,MCFGONOEVRYDDG-UHFFFAOYSA-N
rxn:2:153842:157464,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cc(-n2c(C)ccc2C)ccn1,NOTQXEPAVAOHRC-UHFFFAOYSA-N
rxn:2:67911:147263,Cc1cc2c(NC(C)c3ccc(-c4ccc5c(=O)[nH]ncc5c4)c(C)c3)ncnn2c1,XXQVFEOYOOAHOQ-UHFFFAOYSA-N
rxn:2:74989:167188,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c(Cn2cccn2)c1,IUVMUWMVROKQHP-UHFFFAOYSA-N
rxn:2:153842:120644,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)C1CCCCCC1,DNBZSVOVEWIGFQ-UHFFFAOYSA-N
rxn:2:153842:98580,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cc(C3CC3)n(C)n2)cc1,GGSUGDHMHNYLQJ-UHFFFAOYSA-N
rxn:2:81212:99377,CC(C)(C)C(Nc1nnn[n-]1)c1cccc(C2CC2)c1,GSKAKNOEQXUIKL-UHFFFAOYSA-N
rxn:2:160455:81380,COc1ccc(C(C)n2cc(NC(c3cn[nH]c3)C(C)(C)C)cn2)cc1C,WUGAIBBAAYHXHE-UHFFFAOYSA-N
rxn:2:157363:132663,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(c2ccc(C)o2)C2CC2)cc1C,GLGCBXHVXKRLEA-UHFFFAOYSA-N
rxn:2:97817:169205,CCC(C)c1[nH]nc(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)c1C,ZWJVRCSGWCZQGP-UHFFFAOYSA-N
rxn:2:163724:150714,COc1ccc(-c2nnnn2C2CC2)cc1NC(C)c1cncc(-c2ccc(OC)c(OC)c2OC)c1,YVKPCDYLHBNIPP-UHFFFAOYSA-N
rxn:2:156874:118634,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1ccc(-c2ccoc2)cn1,RVBLDVTVYDMADH-UHFFFAOYSA-N
rxn:2:80077:172018,CCc1ccc2c(NC(C)c3ccc(-c4ccc5[nH]cnc5c4C)c(C)c3)cnnc2c1,HXZYDPJGNBZTEN-UHFFFAOYSA-N
rxn:2:68063:171589,CCn1c(NC(C)c2ccc3c(c2)C(C)(C)c2ccccc2-3)n[nH]c1=O,XKKDZKCADFNPTE-UHFFFAOYSA-N
rxn:2:143829:129450,COc1cc(Cn2[nH]c(=O)cc2NC(c2ccco2)C(F)(F)c2ccco2)ccc1C,KOCQPAPTCFWEGO-UHFFFAOYSA-N
rxn:5:196765:228637:223456,Cc1cc(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)c(C)cc1F,GARDVGPJBYVEHW-UHFFFAOYSA-N
rxn:5:194934:226326:227284,C#Cc1nc(-c2cc(C#N)ncc2C2CC2)ccc1-c1cccc(C2(C#N)CC2)c1F,PXIOPBKZXFUTFY-UHFFFAOYSA-N
rxn:5:183061:223064:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(C3CCNCC3)nc2F)C1=O,PYVOXCZTJYEENR-UHFFFAOYSA-N
rxn:5:194934:226326:228576,C#Cc1nc(-c2cc(C#N)ccc2C)ccc1-c1cccc(C2(C#N)CC2)c1F,NOYPNRHCMKNSKV-UHFFFAOYSA-N
rxn:5:195790:223380:227036,N#Cc1ccc(C2CC2)cc1-c1cnc(-c2ccc3oc(=O)[nH]c3c2)cc1C1CC1,FDHSROMIKKQAJA-UHFFFAOYSA-N
rxn:5:194936:223456:225881,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2CCOCC2)nc1F,PCXREQXOQYCOHF-UHFFFAOYSA-N
rxn:5:179756:226135:223456,Cc1cc(C#N)c(C2CC2)cc1-c1ccccc1Oc1cccc(-c2ccc(=O)[nH]n2)c1,UFTIRVUFNLTKQN-UHFFFAOYSA-N
rxn:5:194934:226218:227284,C#Cc1nc(-c2cc(C#N)ncc2C2CC2)ccc1-c1c(F)ccc2ccc(C)nc12,MOUONCOANRRICJ-UHFFFAOYSA-N
rxn:5:194936:223456:228222,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C(C)C)c1,ICGLKKHTGFIEPF-UHFFFAOYSA-N
rxn:5:195923:223456:227163,O=c1ccc(-c2cc(-c3cnc4c(F)cccc4c3)c(-c3ccco3)cn2)n[nH]1,YBFUEHRZLRNBGN-UHFFFAOYSA-N
rxn:5:199082:223456:223316,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2[nH]nc(C)c2c1,MIYHKJUNVNCMRI-UHFFFAOYSA-N
rxn:5:198685:228917:223456,COc1cc(-c2cc3nc(-c4ccc(=O)[nH]n4)oc3cc2C)cnc1F,RFMJGVBTRJXVLZ-UHFFFAOYSA-N
rxn:5:180881:223369:227034,C#Cc1c(-c2cc(F)c3cn[nH]c3c2)cccc1-c1c(C#N)cccc1C1CC1,WXUFKZQTNXCROB-UHFFFAOYSA-N
rxn:5:199272:223324:226464,COc1ccc2c(c1-c1cc(C)nc3c(-c4cc(C)c5cn[nH]c5c4)cc(C)cc13)OCCO2,VLOPLQWCYOIZNQ-UHFFFAOYSA-N
rxn:5:180020:227035:223456,N#Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CCCC2=O)cc(C2CC2)c1,YHQYXAFCEDSDSC-UHFFFAOYSA-N
rxn:5:194934:226134:228671,C#Cc1nc(-c2cccc3oncc23)ccc1-c1cc(C#N)cc(C2CC2)c1C,TTWFZYKCCPMVQJ-UHFFFAOYSA-N
rxn:5:195924:223456:227874,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)cc2ccoc12,OFGYDYMEMJDILC-UHFFFAOYSA-N
rxn:5:181276:223456:223336,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2[nH]ccc2c1F,MFHPVMFYIHWUQZ-UHFFFAOYSA-N
rxn:5:195468:225793:223456,COc1cccc(-n2cc(-c3cc(-c4ccc(=O)[nH]n4)cc(C#N)c3C)cn2)c1,QNXDGAPVFSIKBX-UHFFFAOYSA-N
rxn:5:195465:223456:226917,Cc1cc(-c2c(C#N)ccc(-c3ccc(=O)[nH]n3)c2C)cc(C(C)(C)C)c1,JZMLBFOYAIZTTM-UHFFFAOYSA-N
rxn:5:196332:223456:223337,O=c1ccc(-c2ccc(-c3ccccc3-c3cc4cc[nH]c4cc3F)cn2)n[nH]1,QJIVDJLCIMSVKA-UHFFFAOYSA-N
rxn:5:198629:227094:223456,O=c1ccc(-c2ncc(-c3cnccc3C3CCCC3)c3ccccc23)n[nH]1,SUPFFUNTWHVESM-UHFFFAOYSA-N
rxn:5:197761:223456:223346,CC(C)c1ccc(-c2ccc(=O)[nH]n2)c2cnc(-c3ccc4c(c3)CNC4=O)cc12,TWKASZRABUUEEY-UHFFFAOYSA-N
rxn:5:182341:223456:228772,CCc1c(-c2ccc([C@@H]3COc4c(cccc4-c4ccc(=O)[nH]n4)O3)cc2)ccnc1F,ZMXVGRKWKBLGEV-QFIPXVFZSA-N
rxn:5:181737:228401:223456,COc1c(F)ccc(F)c1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,GHHBXVJVFJYZHQ-UHFFFAOYSA-N
rxn:5:180880:223456:228179,C#Cc1cc(-c2cc(F)cc(COC)c2)cc(-c2ccc(=O)[nH]n2)c1,DPMCZNQXHLZIKH-UHFFFAOYSA-N
rxn:5:194934:228026:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2cnn(C)c2c1,AZSJVSFBHXTSNF-UHFFFAOYSA-N
rxn:5:194934:225940:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C(F)(F)F)cnc1C1CC1,BXVGRSKQQKGNGG-UHFFFAOYSA-N
rxn:5:180879:227313:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C(C)CC)ncc1F,CWKWCMZPMNEJLV-UHFFFAOYSA-N
rxn:5:196340:223335:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1c(F)ccc2[nH]ccc12,BCOXZMUCHDUTRW-UHFFFAOYSA-N
rxn:5:188721:226917:223456,Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)c(OCC3CC3)c2)cc(C(C)(C)C)c1,ZHXAALKGRGJUCK-UHFFFAOYSA-N
rxn:5:191339:228606:223456,CCc1ccc(F)c(-c2ccc(-c3ccc(=O)[nH]n3)cc2CC#N)c1,MZACWMMFXIUBBY-UHFFFAOYSA-N
rxn:5:178712:223456:223210,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc2c(OC)cccc2[nH]1,RDAZVCXYNDELEL-UHFFFAOYSA-N
rxn:5:198542:223456:225821,O=c1ccc(-c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)cc3cc[nH]c23)n[nH]1,LABDTWSAMXMVBO-UHFFFAOYSA-N
rxn:5:179756:226923:223456,Cc1cc(C2CC2)c(C)cc1-c1ccccc1Oc1cccc(-c2ccc(=O)[nH]n2)c1,OYYUMQUWQLNRKF-UHFFFAOYSA-N
rxn:5:182576:223365:223315,Cc1cc(-c2c(C)ccc3[nH]ncc23)c(C)cc1-c1cc2[nH]ncc2cc1F,DMPJIPQGNRKKLC-UHFFFAOYSA-N
rxn:1:61592:37481,Cc1ccc(O)c(-c2ccc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)nc2)c1,OTRDSOWZIKQFFM-FUHWJXTLSA-N
rxn:1:62863:38145,O=C(CCl)Nc1nonc1-n1cc(-c2cc(I)ccc2Cl)nn1,WIWFRESGIIBDIX-UHFFFAOYSA-N
rxn:1:62688:38701,O=C(O)Cc1cccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1,YAYMTALMPGMKHS-UHFFFAOYSA-N
rxn:1:53562:39409,O=Cc1nccn1Cc1cn(Cc2ccc(Br)cc2I)nn1,VWLRZMRVAAHAPS-UHFFFAOYSA-N
rxn:1:41907:12245,NC(c1cn(-c2ccc(I)cc2Cl)nn1)C1CCCC1,WVGDKADSAWLAPK-UHFFFAOYSA-N
rxn:1:62688:2243,O=C(CCc1cn(-c2cc(I)cc(I)c2I)nn1)C1CCCN1,HHKDEKWQYSSQSJ-UHFFFAOYSA-N
rxn:1:40190:771,Clc1ccnc(Cl)c1C=CCn1cc(CCC2(CCI)N=N2)nn1,SSZGOHJNQIOZBL-UHFFFAOYSA-N
rxn:1:51156:15402,COc1cc(-c2cn([C@H]3CCC[C@H]3OC(=O)Cl)nn2)ccc1-n1cc(I)cn1,ZMMWUNZKQNNPQR-GOEBONIOSA-N
rxn:1:55948:2788,Oc1c(Br)cc(Br)cc1-c1cn(CCI)nn1,IDHAKCIACLRCEZ-UHFFFAOYSA-N
rxn:1:40941:3181,N#CCC1(Cn2cc(Cc3c(Cl)cccc3Cl)nn2)CC1,SSXBARXVCKOJQA-UHFFFAOYSA-N
rxn:1:52712:22633,NCc1cnn(-c2ccc(-c3cn(CCC4CC4c4ccc(C(=O)O)cc4Cl)nn3)cc2)c1I,USUXYJLPODVIRU-UHFFFAOYSA-N
rxn:1:53761:31313,Nc1cc(F)cc(C2C(CCn3cc(-c4ccc(=O)[nH]n4)nn3)C2(F)F)c1,HBUDWQUAXUVTDM-UHFFFAOYSA-N
rxn:1:57866:1598,C[Si](C)(C)OC(C#N)c1cn(CCCc2cc(Br)cc(Br)c2N)nn1,JMSYYABTZFEBJS-UHFFFAOYSA-N
rxn:1:41718:23725,O=NN1CCC(c2cn(-c3cc(Br)ccc3I)nn2)C1,XPTAYEKSGGVMCO-UHFFFAOYSA-N
rxn:1:58831:2788,Cc1n[nH]c(N)c1CCCCn1cc(-c2cc(Br)cc(Br)c2O)nn1,PLVBBPNATLTACF-UHFFFAOYSA-N
rxn:1:60111:31837,N#Cc1ncc(-c2cn(I)nn2)cc1F,QXOUUCDMYPJRJU-UHFFFAOYSA-N
rxn:1:49256:16283,CCc1c(-c2cn(CCC(O)C(O)c3cc(Br)cnc3Cl)nn2)cnn1-c1ccc(F)cc1Br,SJNOSTNJXZDBKO-UHFFFAOYSA-N
rxn:1:62588:18429,Oc1ccc(-n2cc(C3CC3)c(-c3cn(C4CCCC4I)nn3)n2)cc1O,CSJASULVLVFTAJ-UHFFFAOYSA-N
rxn:1:48919:1674,Nc1cc(Cl)c(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)cc1Cl,PXGFSMGNDPXEFV-UHFFFAOYSA-N
rxn:1:59109:18216,COc1cc(-c2cn(CCCCc3nc(Cl)ccc3O)nn2)ccc1-n1ncc(C)c1I,BRMACVVAGNLYQA-UHFFFAOYSA-N
rxn:1:62863:23447,CC(C)(C)c1ccc(-c2cn(-c3nonc3NC(=O)CCl)nn2)c(Cl)n1,QRWDPDCQWDWSHC-UHFFFAOYSA-N
rxn:1:60104:16456,CC(C)c1c(Br)cnn1-c1ccc(-c2cn(-c3ncc[nH]3)nn2)cc1,QRGXUTKGCAYCNP-UHFFFAOYSA-N
rxn:1:44886:8693,C[Si](C)(CCCI)c1cn(CC(O)C2CC2)nn1,AZSMSHCXKGIMTB-UHFFFAOYSA-N
rxn:1:59878:32764,O=C(Nc1cccc(-c2cn(Cc3c(Br)cccc3Br)nn2)c1)C(Cl)Cl,GSRZLSGSFQBGEQ-UHFFFAOYSA-N
rxn:1:64984:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ncc(Cl)cc5Cl)C4)nn3)cc21,JAFOEMCNXRNNDZ-UHFFFAOYSA-N
rxn:1:44301:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC#Cc4cccc(O)c4C=O)nn3)cc21,KUPQJSQBYCSTDE-UHFFFAOYSA-N
rxn:1:55723:23,Oc1cc(Cl)c(C2CC2Cn2cc(CNc3ncncc3I)nn2)cc1Cl,VOFMDRNVTUNRTC-UHFFFAOYSA-N
rxn:1:61838:24238,OC1CNCC1n1cc(-c2cc(Br)ccc2I)nn1,BNYOQTLVDGTLTJ-UHFFFAOYSA-N
rxn:1:62688:28815,CNC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1ccccc1,MKGZSDXTDABYQQ-UHFFFAOYSA-N
rxn:1:45202:3089,CCN1C(=O)C(Cl)=C(n2cc(-c3cc(Br)ccc3Br)nn2)C1O,ZCUFDJDNYTXHNQ-UHFFFAOYSA-N
rxn:1:62588:5687,Oc1ccccc1OC1(c2cn(C3CCCC3I)nn2)CCCC1,NPADRATWIFTMHB-UHFFFAOYSA-N
rxn:1:53562:32146,Brc1ccc(Cn2cc(C[C@@H]3CCCNC3)nn2)c(I)c1,OJZBGYHXRROEDU-NSHDSACASA-N
rxn:1:42187:15475,Cc1nc(Cl)ncc1C#CCn1cc(Cn2cc(I)c(C3CCCC3)n2)nn1,WKWFZSUCLCKLHH-UHFFFAOYSA-N
rxn:1:54869:6349,O=C(Cl)OC1(c2cn(-c3cc(Cl)c(Cl)c(Cl)c3)nn2)CCCC1,MUODDOKFIHBJIV-UHFFFAOYSA-N
rxn:1:62688:15646,O=C(O)Cn1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c(C(F)F)n1,KFNIATNEYLVZNN-UHFFFAOYSA-N
rxn:1:61370:2788,O=CCn1cc(-c2cc(Br)cc(Br)c2O)nn1,MLXDHCSDYSXJTF-UHFFFAOYSA-N
rxn:1:42536:32306,Oc1cc(Cl)c(C#CCn2cc(Cn3nc(Cl)cc3I)nn2)cc1Cl,MVDSBPGBQIFRPT-UHFFFAOYSA-N
rxn:1:41907:2465,CCC(C)(C=O)Cc1cn(-c2ccc(I)cc2Cl)nn1,UTGFOWQLCHKWNF-UHFFFAOYSA-N
rxn:1:49433:22858,CCCc1nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c(Br)c1I,IERUVUXJAZYQQD-UHFFFAOYSA-N
rxn:4:208320:228823,Cc1cc(F)c(-c2cc(C)c(C#N)nc2Cl)cc1Cl,QWMHRMTXEDXZEE-UHFFFAOYSA-N
rxn:4:195460:228714,Cc1cc(C#N)ncc1-c1cc(C)c(C#N)c(Cl)c1,RCBDDNAJXFPAHI-UHFFFAOYSA-N
rxn:4:191915:225283,CCC(C)c1cc(-c2ccc(C(C)C#N)c(Cl)c2)cnc1C(F)(F)F,MPVZGBZEGZZCQV-UHFFFAOYSA-N
rxn:4:201264:228404,COC(=O)c1c([N+](=O)[O-])ccc(-c2ccc(F)c(OC)c2Cl)c1C#N,RFKVCEZBYWPBCG-UHFFFAOYSA-N
rxn:4:178755:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2cc(Cl)cc(C(=O)C(F)(F)F)c2)c1,WTIVSAPIHDRBNZ-UHFFFAOYSA-N
rxn:4:178768:224491,CC(C)N(Cc1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)ccc1F)C(C)C,RNHGXSURSJIQIZ-UHFFFAOYSA-N
rxn:4:195859:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc(C3CC3(F)F)ccn2)c1F,LZQYYVBMIMTKPT-UHFFFAOYSA-N
rxn:4:178314:228230,CC(C)(C)[Si](C)(C)Oc1cc(-c2cnc(C3CC3)c(Cl)c2)ccc1Cl,ZRBGBIQHFSSAJF-UHFFFAOYSA-N
rxn:4:183144:222947,OC1CCCN(c2ncc(-c3cccc4c3C3(CC4)CC3)c(Cl)n2)C1,SIASFQWNNNQGBA-UHFFFAOYSA-N
rxn:4:176094:226326,CC(C)(C)[Si](C)(C)OCc1cc(-c2cccc(C3(C#N)CC3)c2F)ccc1Cl,PZPRQAOFNQATTA-UHFFFAOYSA-N
rxn:4:180880:226493,C#Cc1cc(Cl)cc(-c2ccc(OCCOC)cc2Cl)c1,NYBOQYKHZGWUJB-UHFFFAOYSA-N
rxn:4:177177:228224,COC(=O)Cc1cc(C)c(-c2cc(C#N)cc(C)c2Cl)cc1Cl,RKUHJQJDLAVQQM-UHFFFAOYSA-N
rxn:4:191770:224652,COc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c([N+](=O)[O-])c1Cl,CNNKVCGWAXOOQK-UHFFFAOYSA-N
rxn:4:211845:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3nc(Cl)cnc3c2)c1[N+](=O)[O-],NYAMYCDNBSNIEC-UHFFFAOYSA-N
rxn:4:205079:228390,COc1cc(-c2ncc(OC(C)=O)cn2)c(F)cc1Cl,LZGMKNUTYKYIPJ-UHFFFAOYSA-N
rxn:4:218212:223957,CC(C)(C)[Si](C)(C)OCc1c(F)cc(-c2cnc3c(Cl)[nH]cnc2-3)cc1F,SHTJPWNALDWFFG-UHFFFAOYSA-N
rxn:4:204345:227149,CCOC(=O)c1cnc2cc(-c3c(C)ccc4c3cnn4C)cnc2c1Cl,MCEHGKRWHVVLQO-UHFFFAOYSA-N
rxn:4:220686:226023,Fc1c(-c2ccc(-c3nn[nH]n3)cc2Cl)ccc(Cl)c1OCC(F)F,YLDUIXSWWYKMKB-UHFFFAOYSA-N
rxn:4:188371:228244,COc1cc(C)c(-c2ccc(CC#N)c(OC)c2Cl)cc1Cl,OHEXBDWFIFZUJM-UHFFFAOYSA-N
rxn:4:210676:225283,CCC(C)c1cc(-c2ccc(F)c3c2nc(Cl)n3C(C)C)cnc1C(F)(F)F,MCVBAJXASKCMCX-UHFFFAOYSA-N
rxn:4:217478:223633,CCN(Cc1ccccc1)C(=O)c1ccc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)c(Cl)c1,FSTILVHOCMMHET-UHFFFAOYSA-N
rxn:4:210290:229321,O=[N+]([O-])c1cnc2c(F)cc(-c3ccoc3Cl)cc2c1Cl,BCGOALDOSFJOPV-UHFFFAOYSA-N
rxn:4:211645:228310,CCCc1nc(Cl)ncc1-c1cc(F)cc2[nH]nc(Cl)c12,OAYQGEOYWJXSFG-UHFFFAOYSA-N
rxn:4:210676:224775,CC(C)n1c(Cl)nc2c(-c3cnc(C(F)(F)F)c(C4CCCC4)c3)ccc(F)c21,GSQUMOYBIXSOOG-UHFFFAOYSA-N
rxn:4:213484:228291,CCOC(=O)c1[nH]nc(-c2ccc(Cl)n3ccnc23)c1C#N,UWOXXVCEKKYWFL-UHFFFAOYSA-N
rxn:4:202978:226924,Cc1cc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)c(C)c(C2CC2)c1,OSRQCUNKMRZLRQ-UHFFFAOYSA-N
rxn:4:220437:228410,COc1ccc(-c2cc([N+](=O)[O-])c3c(C#N)n[nH]c3c2)c(Cl)c1F,PRRPSPXXCMIQFB-UHFFFAOYSA-N
rxn:4:218431:226336,Cc1nc(Cl)c2[nH]cc(-c3cc(C#N)c(C4CC4)cc3Cl)c2n1,WJVJFXYGSXEVRZ-UHFFFAOYSA-N
rxn:4:192443:228014,O=c1occn1Cc1c(F)cc(-c2cccc(C3CC3)c2Cl)cc1F,KPVLGZKURFDKPT-UHFFFAOYSA-N
rxn:4:215440:228427,COc1ccc(-c2cc([C@@H](C)N=[N+]=[N-])ccc2F)c(F)c1Cl,YHYJKBRJNBJYPZ-MRVPVSSYSA-N
rxn:4:182706:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc3c2OC(=O)C3)ccc1Cl,JSKYSYREZIPBDB-UHFFFAOYSA-N
rxn:4:181865:223155,CCNC(=O)c1cc(Cl)cc(-c2ccc([Si](C)(C)C)c(F)c2Cl)c1,NKWMBXWXFUFHPU-UHFFFAOYSA-N
rxn:4:210559:222398,Cc1cc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)ccc1NC(=O)NC1CC1,PDSRVMBQPYTDFB-UHFFFAOYSA-N
rxn:4:188388:227763,CCOC(=O)c1cnc(-c2cc(OC)c(Cl)c(F)c2F)c(Cl)c1,XCDDERGZKLOMEB-UHFFFAOYSA-N
rxn:4:189772:227101,Cc1ccc(CN(C)C2CC2)cc1-c1cc(C)c(C2CC2)cc1Cl,IPPVYGRYTCQLMG-UHFFFAOYSA-N
rxn:4:197282:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c(C(F)(F)F)nc3ccccc3c2Cl)c1F,MQPDZLPBPATADS-UHFFFAOYSA-N
rxn:4:218212:224120,Cc1cc(-c2cnc3c(Cl)[nH]cnc2-3)ccc1CO[Si](C)(C)C(C)(C)C,AEXYNAISLUCLGU-UHFFFAOYSA-N
rxn:4:181244:224302,CC(=O)c1ccc(Cl)c(F)c1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F,RVOHKHONOLXWAS-UHFFFAOYSA-N
rxn:4:184358:226340,CCOC(=O)Cc1ccc(F)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1C#N,IWZWCIJRUWTVJG-UHFFFAOYSA-N
rxn:4:192485:223386,CCC(C)c1ccc(-c2cc(/C=N/O)ccc2Cl)c(F)n1,SJEGMHDRJYDVSO-DJKKODMXSA-N
rxn:1:55729:2068,NC1(C(=O)c2cn(CC3CC3c3cc(Br)c(O)c(Br)c3)nn2)CCCC1,HDJKZUHMVFTKKW-UHFFFAOYSA-N
rxn:1:62688:28726,O=C(O)[C@H]1C[C@@H](c2cn(-c3cc(I)cc(I)c3I)nn2)C1,DPZKWVMWGBEPMG-KNVOCYPGSA-N
rxn:1:61825:2504,CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)n1cc(CNC(=O)CI)nn1,HDXZWYINPPHVSY-UHFFFAOYSA-N
rxn:1:65609:12195,CO[C@@H]1CNC[C@H]1c1cn(-c2c(Br)cc(Br)cc2Br)nn1,CXYKSHUQEKIEIJ-QPUJVOFHSA-N
rxn:1:52104:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4nc(Cl)ccc4O)nn3)cc21,GKPDEXMWJOEPMC-UHFFFAOYSA-N
rxn:1:62588:6611,ClCc1cnn2ccn(Cc3cn(C4CCCC4I)nn3)c12,HCXWKUBRVWILTJ-UHFFFAOYSA-N
rxn:1:43688:4491,Oc1ccc(Cl)nc1C#CCn1cc(CC2CCCC2Br)nn1,CZKXGOZERXOUAD-UHFFFAOYSA-N
rxn:1:52341:38145,Oc1c(F)cc(F)cc1C1CC1CCn1cc(-c2cc(I)ccc2Cl)nn1,KNFLDKNLXHLDSG-UHFFFAOYSA-N
rxn:1:42331:17745,O=C1Nc2c(Br)cc(-c3cn(CC#Cc4cncc(CO)c4)nn3)cc2C12CCCC2,GVIJIOKNCZJJQD-UHFFFAOYSA-N
rxn:1:62070:3001,C[C@@H](c1ccc(Br)cc1F)n1cc(-c2cc(F)c(Cl)nc2Cl)nn1,AYQYFZYRJPBMGV-ZETCQYMHSA-N
rxn:1:46721:1674,Oc1ccc(Br)nc1C=CCCn1cc(-c2ccc(I)o2)nn1,WFWNDYSESBRBOZ-UHFFFAOYSA-N
rxn:1:51538:22794,CC(C)Cc1nn(-c2cncc(-c3cn(CC(=O)Cl)nn3)c2)c(Cl)c1I,NIFFFOGIMADDDO-UHFFFAOYSA-N
rxn:1:57211:1598,Cc1ccc(Cl)c(CCCn2cc(C(C#N)O[Si](C)(C)C)nn2)c1,SRORDIRKKJPJFF-UHFFFAOYSA-N
rxn:1:42377:24354,O=C1NCC2(c3cn(CC#Cc4cc(Cl)c(Cl)cc4Cl)nn3)CCC12,GMJYBLWKYXIOFI-UHFFFAOYSA-N
rxn:1:52104:3060,Oc1ccc(Cl)nc1C1CC1CCn1cc(Cc2ccc(Br)cc2Cl)nn1,IMTUCXAFVGSEHS-UHFFFAOYSA-N
rxn:1:62688:39586,Ic1cc(I)c(I)c(-n2cc(CNC3CCOCC3)nn2)c1,CCXJJAFWBBIJES-UHFFFAOYSA-N
rxn:1:61592:16612,CCCc1c(Br)cnn1-c1ccc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)cc1,ZKCQZAFEDWNSFB-ZWKOTPCHSA-N
rxn:1:52345:35074,Oc1cc(Cl)c(C2CC2CCn2cc(-c3ccc(Br)cn3)nn2)cc1Cl,SPAGXNDRNDBLPX-UHFFFAOYSA-N
rxn:1:53562:24116,O=c1c(Cl)nccn1Cc1cn(Cc2ccc(Br)cc2I)nn1,PLWKUFAWJZTMTM-UHFFFAOYSA-N
rxn:1:61806:11646,CC1(C)OB(c2ccc(Cn3cc(COC(=O)Cl)nn3)cc2)OC1(C)C,FAZUTGHKGRRMNJ-UHFFFAOYSA-N
rxn:1:42146:5153,CCC(Cc1cn(CC#Cc2ccc(Cl)cc2O)nn1)c1ccccc1Cl,XGNYBDPXUSRLPF-UHFFFAOYSA-N
rxn:1:62688:5712,CCC(Oc1cccc(C(=O)O)c1)c1cn(-c2cc(I)cc(I)c2I)nn1,AQODFOIMZPPRQW-UHFFFAOYSA-N
rxn:1:59216:39921,Oc1ccc(CCCCn2cc(-c3ccc(I)nn3)nn2)c(F)c1F,KQCKUUMMAWTPNF-UHFFFAOYSA-N
rxn:1:65438:39279,Clc1cc(Cn2cc(CNC3CC3)nn2)ccc1I,YIFUYSXGPCAJHF-UHFFFAOYSA-N
rxn:1:47287:2763,COc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Br)c3O)nn2)c(Cl)c1,MKMAZXCTYPKMSO-UHFFFAOYSA-N
rxn:1:59886:5190,CCCC(Cc1cn(-c2cnc(Br)c(C)c2)nn1)c1cc(Cl)ccc1Cl,WMFXPPBVJKQVLN-UHFFFAOYSA-N
rxn:1:45191:15475,O=C1C(Cl)=C(n2cc(Cn3cc(I)c(C4CCCC4)n3)nn2)C(O)N1C1CC1,UZJBSDCDVDPDKU-UHFFFAOYSA-N
rxn:1:41731:38433,NC1(c2cn(CC=Cc3cccc(Cl)c3Br)nn2)CCCC1,RUOAHHKOFNVQMY-UHFFFAOYSA-N
rxn:1:43640:23748,BrCc1cn([C@H]2C[C@H](c3cn(CC#Cc4ccccc4CBr)nn3)C2)nn1,QOEMNKZBGYDBLH-SAABIXHNSA-N
rxn:1:61778:32211,Cc1n[nH]nc1Cn1cc(C(C)(C)OCCCI)nn1,PHPONTVHGJECHY-UHFFFAOYSA-N
rxn:1:62688:8673,O=C(N1CCC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1)C(F)(F)F,UJEAZBJXRNVXKP-UHFFFAOYSA-N
rxn:1:53452:32306,NC12CCC(CC1n1cc(Cn3nc(Cl)cc3I)nn1)C2,HSUCIQJGLIRPTA-UHFFFAOYSA-N
rxn:1:58831:347,Cc1n[nH]c(N)c1CCCCn1cc(Cc2cccc(I)c2)nn1,CSPWZNWYQMZGJF-UHFFFAOYSA-N
rxn:1:49432:29052,CC1(C)OB(C(F)=CCCc2cn(C3(CI)CCNC3)nn2)OC1(C)C,NEGXYKQGMGBYDA-UHFFFAOYSA-N
rxn:1:41678:5157,CC(Cc1c(Cl)cccc1Cl)c1cn(CC=Cc2cc(Cl)cc(Br)c2O)nn1,KQMFSWYMQWHVDI-UHFFFAOYSA-N
rxn:1:45437:24372,CCC(C)(c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1)N1CC(Br)CC1=O,AIUGXWLKRXJJBR-UHFFFAOYSA-N
rxn:1:41718:27516,O=C1CC(c2cn(-c3cc(Br)ccc3I)nn2)CN1c1ncnc2[nH]nnc12,OWUXKJSGJVPXLB-UHFFFAOYSA-N
rxn:1:64950:17753,CCC1C(=O)Nc2c(N)cc(-c3cn(CC4CC(=O)N(c5cc(Cl)c(I)cn5)C4)nn3)cc21,ZVKFFSFYQIADQB-UHFFFAOYSA-N
rxn:1:49482:18340,COc1cc(-c2cn(C3CCCC3OC(=O)Cl)nn2)ccc1-n1cc(C2CC2)c(I)n1,FEXOPDFBLNVSRU-UHFFFAOYSA-N
rxn:1:51156:22338,COc1cnn(-c2ccc(-c3cn([C@H]4CCC[C@H]4OC(=O)Cl)nn3)cc2)c1I,RDEXNIWKFDEUCU-LSDHHAIUSA-N
rxn:1:55065:17830,O=C1Nc2c(Br)cc(-c3cn(CC4CC4c4ccc(O)nn4)nn3)cc2C1C1CCCC1,NSKLRTIPBYAYIT-UHFFFAOYSA-N
rxn:1:59120:1517,Cc1ccc(O)c(CCCCn2cc(-c3cccc(I)c3)nn2)n1,MUXFYSISFYDIJS-UHFFFAOYSA-N
rxn:1:65438:1599,CCOC(C#N)c1cn(Cc2ccc(I)c(Cl)c2)nn1,RFPMIUDYNPIAMR-UHFFFAOYSA-N
rxn:1:60111:14353,O=Cc1ccc(F)c(-c2cn(I)nn2)c1F,SOKNXQHJAXENGN-UHFFFAOYSA-N
rxn:1:62054:1570,O=C(c1nn[nH]c1Cl)n1cc(COc2c(I)cc(C=NO)cc2I)nn1,JSBKRDFWMPPHPW-UHFFFAOYSA-N
rxn:1:46948:1670,Cc1ccc(Cl)c(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Cl)c3Cl)nn2)c1,SQIQUOQLYDXOHY-UHFFFAOYSA-N
rxn:1:51156:18340,COc1cc(-c2cn([C@H]3CCC[C@H]3OC(=O)Cl)nn2)ccc1-n1cc(C2CC2)c(I)n1,FEXOPDFBLNVSRU-FUHWJXTLSA-N
rxn:1:62435:24238,Brc1ccc(I)c(-c2cn(CC3CNCC34CC4)nn2)c1,DGWOHBTYHYCFIK-UHFFFAOYSA-N
rxn:1:41727:3500,Nc1nnnn1Cc1cn(CC=Cc2c(Br)cccc2Br)nn1,KSEZYEQFUGOLAR-UHFFFAOYSA-N
rxn:1:49433:39785,N#CC1(COCc2cn(C3(CI)CNC3)nn2)CC1,QGKVGXMYCJSQHI-UHFFFAOYSA-N
rxn:1:51538:15402,COc1cc(-c2cn(CC(=O)Cl)nn2)ccc1-n1cc(I)cn1,FVEFWQVXOLCPQT-UHFFFAOYSA-N
rxn:1:53029:23620,CC(CCI)c1cn(C2CC3CCC(C2)N3)nn1,HJGQZAPHGIGIIW-UHFFFAOYSA-N
rxn:1:62688:39272,O=C(O)C(=O)NCc1cn(-c2cc(I)cc(I)c2I)nn1,NEWLQBSAMYELOD-UHFFFAOYSA-N
rxn:1:47492:1460,Nc1c(Cl)cc(C(O)C(O)Cn2cc(-c3cc(Cl)c(Cl)cc3Cl)nn2)cc1Cl,QMAIYOGQWBFMAU-UHFFFAOYSA-N
rxn:1:59109:17760,O=C1Nc2c(I)cc(-c3cn(CCCCc4nc(Cl)ccc4O)nn3)cc2C1C1CC1,CGJCDPUIIKCWAJ-UHFFFAOYSA-N
rxn:1:59912:28683,OC1CNC(c2cn(Cc3cc(Br)cnc3Br)nn2)C1,LPDSAFWDQBEQSS-UHFFFAOYSA-N
rxn:1:41732:122,Nc1c(Cl)ncnc1-c1cn(CC=Cc2c(F)cccc2I)nn1,CDNXUOZKOQXZJM-UHFFFAOYSA-N
rxn:1:62688:11686,CC(C)(C)NCCc1cn(-c2cc(I)cc(I)c2I)nn1,HIDYHVBIGAUSCM-UHFFFAOYSA-N
rxn:1:42304:771,Clc1cncc(Cl)c1C#CCn1cc(CCC2(CCI)N=N2)nn1,CWBYDZCNBGEKLA-UHFFFAOYSA-N
rxn:1:64950:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5cc(Cl)c(I)cn5)C4)nn3)cc21,VCDWHCRUAJRTQH-UHFFFAOYSA-N
rxn:1:52879:1674,Nc1c(C(=O)O)cccc1C1CC1CCn1cc(-c2ccc(I)o2)nn1,UYDGPFWTGKIRQM-UHFFFAOYSA-N
rxn:1:42309:15475,Clc1cnc(C#CCn2cc(Cn3cc(I)c(C4CCCC4)n3)nn2)c(Cl)c1,YOQTVNFWUVZUAI-UHFFFAOYSA-N
rxn:1:62688:5436,O=C1NCCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,LMMXQNAJVPPDMC-UHFFFAOYSA-N
rxn:1:62688:34763,CCC(C)(NC(=O)c1cnc(O)c(Br)c1)c1cn(-c2cc(I)cc(I)c2I)nn1,FHIQOWQSQAWCJY-UHFFFAOYSA-N
rxn:1:59512:6349,O=C(Cl)OC1(c2cn(-c3c(F)cc(F)cc3Br)nn2)CCCC1,YVQFGJSYXHORAE-UHFFFAOYSA-N
rxn:1:59608:13972,CNC1(c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccccc3Cl)nn2)CC1,GCZHOYKSEUAGIM-UHFFFAOYSA-N
rxn:1:47486:31489,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)ccc3I)nn2)c(Cl)c1Cl,HBMXFORWCBTCBQ-UHFFFAOYSA-N
rxn:1:59878:31004,CC(C)(CC#N)c1cn(Cc2c(Br)cccc2Br)nn1,IOKKMJZSDUIMSJ-UHFFFAOYSA-N
rxn:1:62688:11945,CC(C)CC(O)c1cn(-c2cc(I)cc(I)c2I)nn1,XIKBBNWWKGCBGS-UHFFFAOYSA-N
rxn:1:62588:34293,CCC(C)(NC(=O)c1cc(Br)cc(I)c1)c1cn(C2CCCC2I)nn1,OIRYRGWWHINMLS-UHFFFAOYSA-N
rxn:1:59847:37726,Oc1c(Cl)cc(Cl)cc1-c1cn([C@@H]2CCCCC[C@H]2I)nn1,GKHGKKVSCQDEIR-TZMCWYRMSA-N
rxn:1:41994:24280,CC(C)Oc1c(Br)cccc1-c1cn(CC#Cc2ccc(O)nn2)nn1,OWQIMODHAPUPFY-UHFFFAOYSA-N
rxn:1:46957:1669,Cc1ccc(C(O)C(O)Cn2cc(-c3c(Cl)ccc(Cl)c3Cl)nn2)cc1Cl,MOJZEEFRFVTTLY-UHFFFAOYSA-N
rxn:1:47486:12262,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(O)cc(Br)c3)nn2)c(Cl)c1Cl,CYMRTSOOEUBNCZ-UHFFFAOYSA-N
rxn:1:42276:23748,Cc1cnc(Cl)c(C#CCn2cc([C@H]3C[C@H](n4cc(CBr)nn4)C3)nn2)c1,XSCVWQKDQQNRNL-KOMQPUFPSA-N
rxn:1:45213:7330,CCCN1C(=O)C(Cl)=C(n2cc(CC(C)(O)c3ccc(Cl)c(Cl)c3)nn2)C1O,VFRMSMXOLDNWLL-UHFFFAOYSA-N
rxn:1:59912:14761,Fc1cc(Cl)ncc1-c1cn(Cc2cc(Br)cnc2Br)nn1,GDXVLAXLKDTUHR-UHFFFAOYSA-N
rxn:3:60338:39714:82231,N#CCCCc1cn(-c2cc(C(=O)Nc3c(C4CCCC4)cccc3C3CCCC3)ccc2C(F)(F)F)nn1,USUQAKDWZXLGQC-UHFFFAOYSA-N
rxn:3:60338:39714:70218,CC(C)(CCc1coc2ccccc12)CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCC#N)nn2)c1,OKZBKKSWDUOQLV-UHFFFAOYSA-N
rxn:3:50803:12191:67060,COc1ccc(C[C@@H](C)NC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)cc1,YVHHHGKNCSGDGF-URZJWIJPSA-N
rxn:3:60338:6155:127079,Cc1ccccc1C1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)CCC1,AROSCAWTJZKASX-UHFFFAOYSA-N
rxn:3:50803:3846:75342,CC(C)(CNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1)c1ccco1,MUZNUMPCWROQNQ-UHFFFAOYSA-N
rxn:3:47746:12104:88556,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)N[C@H]4C[C@](CC)(O[Si](C)(C)C(C)(C)C)C4)cn(C4CC4)c3c2F)nn1,LUTHICUVLSVMRU-QZBFGZBCSA-N
rxn:3:60338:12104:133507,CCc1cn(-c2cc(C(=O)NCC(C)Oc3ccccc3C)ccc2C(F)(F)F)nn1,XOCCWDNCMIVNAY-UHFFFAOYSA-N
rxn:3:59820:12104:107040,CCc1cn(-c2cc(C(=O)NCC3CC3c3ccc4c(c3)OCCCO4)cc(C(F)(F)F)c2)nn1,IGQCXHULOLUKSP-UHFFFAOYSA-N
rxn:3:60338:32082:82231,Cn1ncc(-c2cn(-c3cc(C(=O)Nc4c(C5CCCC5)cccc4C4CCCC4)ccc3C(F)(F)F)nn2)n1,MLSFPBFVLIZBIE-UHFFFAOYSA-N
rxn:3:50803:3075:133684,CC(C)(CNC(=O)c1ccc(-n2cc(-c3c(F)ccc(F)c3F)nn2)cc1)c1ccccc1,YSQAGEVINFVTID-UHFFFAOYSA-N
rxn:3:60338:39714:126119,CC(C)Cc1cccc(CC(C)C)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCC#N)nn2)c1,VLFFOFIUJJZSID-UHFFFAOYSA-N
rxn:3:60338:6155:105556,Cc1cccc(CC(CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c1C,UGAVYCHYTVKZQD-UHFFFAOYSA-N
rxn:3:60338:32416:133252,CC1(C#N)CC(c2cn(-c3cc(C(=O)NCC4(Cc5ccco5)CC4)ccc3C(F)(F)F)nn2)C1,BFTXTLUORQHQTN-UHFFFAOYSA-N
rxn:3:60338:12104:70946,CCc1cn(-c2cc(C(=O)NCC(CC)c3ccc4c(c3)CCC4)ccc2C(F)(F)F)nn1,YWTDOTPAFCQVJW-UHFFFAOYSA-N
rxn:3:60338:12099:134752,CCCc1cn(-c2cc(C(=O)NCC3(C4CCOCC4)CC3)ccc2C(F)(F)F)nn1,ANHKPWBZLAVJQL-UHFFFAOYSA-N
rxn:3:60338:12104:70226,CCc1cn(-c2cc(C(=O)NCC(CC)c3ccc(C)cc3)ccc2C(F)(F)F)nn1,ZYLZTAKBWGQYSJ-UHFFFAOYSA-N
rxn:3:50803:2758:133918,Cc1ccc(C(F)CNC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)c(C)c1,NYAOVJKYNLEXNA-UHFFFAOYSA-N
rxn:3:60338:39087:101094,Cc1ccc(C)c(C2(C)CC2NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC4)nn3)c2)c1,IRTDQFXIJFDEAS-UHFFFAOYSA-N
rxn:3:43542:6549:113646,CCONC(=O)c1ccc(C#CCn2cc(CC(C)(C)C#N)nn2)cc1C(F)(F)F,JYYKPYIYVIVXGJ-UHFFFAOYSA-N
rxn:3:60338:6155:119221,Cc1cc(C)cc(C2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc(-c5nnn(C)n5)nn4)c3)CCCCCC2)c1,CWIQKDKNILZRAX-UHFFFAOYSA-N
rxn:3:60338:6155:124513,Cn1nnc(-c2cn(-c3cc(C(=O)NC(C)(C)c4ccc5c(c4)OCO5)ccc3C(F)(F)F)nn2)n1,JKCVIGLFNRKVPP-UHFFFAOYSA-N
rxn:3:60580:38879:66066,C=CC[C@@H](C(=O)N[C@@H]1CC12CCCC2)n1cc(-c2ccc(C)cc2F)nn1,KDVNQJCRYUHPRL-RBUKOAKNSA-N
rxn:3:60338:808:79630,CC(C)(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)C1CCCCCC1,RYNFZEVXJUSZKL-UHFFFAOYSA-N
rxn:3:60338:11968:71460,Cc1ccc(C)c([C@@H](CCC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)c1,XEMSCYPZXYWOTF-RUZDIDTESA-N
rxn:3:50803:6155:99568,COc1ccc(CC2(CNC(=O)c3ccc(-n4cc(-c5nnn(C)n5)nn4)cc3)CC2)cc1,GTMCDBZYNPCZDP-UHFFFAOYSA-N
rxn:3:50803:6549:147432,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NC(c3ccoc3)c3ccc4c(c3)OCCO4)cc2)nn1,YFYBRKVWSJFNGJ-UHFFFAOYSA-N
rxn:3:60338:808:131652,CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)c1ccc2ccccc2c1,JNTKXHZARHJFPT-RUZDIDTESA-N
rxn:1:59211:31358,Oc1c(F)cc(Br)cc1CCCCn1cc(-c2cnc(Cl)c(Br)c2)nn1,PKMICEFOXJKJOS-UHFFFAOYSA-N
rxn:1:60111:411,Cc1ccncc1-c1cn(I)nn1,JUNKKLTZZRTITH-UHFFFAOYSA-N
rxn:1:59607:3265,CNC(C)Cc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2cccc(OC)c2)nn1,MWZWJHOUXOVHMY-UHFFFAOYSA-N
rxn:1:65609:16989,Brc1cc(Br)c(-n2cc(-c3c[nH]nc3C3CC3)nn2)c(Br)c1,BVHODTQQSAIELY-UHFFFAOYSA-N
rxn:1:62688:33970,Nc1nc(F)nc2c1ncn2[C@H]1C[C@@H](O)[C@](CO)(c2cn(-c3cc(I)cc(I)c3I)nn2)O1,MLSUSNOUYXFKDI-FMTVUPSXSA-N
rxn:1:62863:22325,COc1cnn(-c2ccc(-c3cn(-c4nonc4NC(=O)CCl)nn3)cc2)c1Br,ASGONNSFMRPCOO-UHFFFAOYSA-N
rxn:1:62588:6287,IC1CCCC1n1cc(Cn2nncc2C2CC2)nn1,RYYYELYILKJNOO-UHFFFAOYSA-N
rxn:1:41994:17817,O=C1Nc2c(I)cc(-c3cn(CC#Cc4ccc(O)nn4)nn3)cc2C1C1CCCCC1,RUZGBZIOKLIWCI-UHFFFAOYSA-N
rxn:1:42277:23749,Cc1ccc(C#CCn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c(Cl)n1,SUJGLMSNEXIHGW-FZNQNYSPSA-N
rxn:1:42187:18237,CCCc1cnn(Cc2cn(CC#Cc3cnc(Cl)nc3C)nn2)c1Cl,HOVLFFHZMJSJFK-UHFFFAOYSA-N
rxn:1:62688:7718,Clc1cncnc1-c1cn(-c2cc(I)cc(I)c2I)nn1,OQSYSHNIWKWHSX-UHFFFAOYSA-N
rxn:1:46930:32611,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(-c2cccc(C(F)(F)F)c2Br)nn1,LVRSQWCREFUDBB-UHFFFAOYSA-N
rxn:1:41659:3500,Nc1nnnn1Cc1cn(CC=Cc2c(Cl)ccc(Cl)c2Cl)nn1,CKGZNXAMPKSCKX-UHFFFAOYSA-N
rxn:1:51156:36152,COc1cccc(C)c1-c1ccc(-c2cn([C@H]3CCC[C@H]3OC(=O)Cl)nn2)nc1,XVDLOCVQYXFVRM-ZWKOTPCHSA-N
rxn:1:60076:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3c(C)cc(C#N)cc3C)nn2)c1,RUWAVPOCKRCJPY-UHFFFAOYSA-N
rxn:1:62688:29581,O=CCc1cn(-c2cc(I)cc(I)c2I)nn1,KUAWTRMMGYEPGQ-UHFFFAOYSA-N
rxn:1:41883:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3cccc(C=CCBr)c3)nn2)C1,GVYSWQXFLORLCS-UHFFFAOYSA-N
rxn:1:41515:23749,BrCc1cn([C@H]2C[C@@H](c3cn(CC=Cc4cccnc4Br)nn3)C2)nn1,HAJBXWLDYQSUAD-OTVXOJSOSA-N
rxn:1:58010:1598,C[Si](C)(C)OC(C#N)c1cn(CCCc2c[nH]c3nccc(Cl)c23)nn1,CEAHAANWDPJPBW-UHFFFAOYSA-N
rxn:1:59968:28447,NC(c1cn(C2=C(Br)C(=O)OC2)nn1)C1CC(F)(F)C1,BITPAQNGEAAGEO-UHFFFAOYSA-N
rxn:1:55439:771,Clc1cncc(Cl)c1C1CC1Cn1cc(CCC2(CCI)N=N2)nn1,YFXXFHTXMGWHAN-UHFFFAOYSA-N
rxn:1:45191:7659,O=C1C(Cl)=C(n2cc(-c3ncc(Cl)cc3Cl)nn2)C(O)N1C1CC1,ZHGWDMOKXXCJFD-UHFFFAOYSA-N
rxn:1:62688:26936,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1nc(Cl)ncc1Cl,RYELUNGCIBFSRR-UHFFFAOYSA-N
rxn:1:47666:37726,C[Si](C)(C)c1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Cl)c3O)nn2)cc1,WEOFAOSJQMPDEY-UHFFFAOYSA-N
rxn:1:41774:1570,ON=Cc1cc(I)c(OCc2cn(CC=Cc3cc(I)c[nH]3)nn2)c(I)c1,UEBIMQNQWOVSNQ-UHFFFAOYSA-N
rxn:1:42187:3160,COc1ccc(Br)cc1CCc1cn(CC#Cc2cnc(Cl)nc2C)nn1,AAKGAKQQAQHLLQ-UHFFFAOYSA-N
rxn:1:62688:2396,CC(Nc1ncncc1C(=O)O)c1cn(-c2cc(I)cc(I)c2I)nn1,ZFGXTRGVGBATEX-UHFFFAOYSA-N
rxn:1:41994:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4ccc(O)nn4)nn3)cc21,KCKVXHCCTOYUQY-UHFFFAOYSA-N
rxn:1:45185:3123,CC(C)N1C(=O)C(Cl)=C(n2cc(-c3cc(Br)cnc3Br)nn2)C1O,VKOPDJYWTZUWKQ-UHFFFAOYSA-N
rxn:1:49433:2068,NC1(C(=O)c2cn(C3(CI)CNC3)nn2)CCCC1,YJIWYMNMMAGDAA-UHFFFAOYSA-N
rxn:1:46721:22344,COc1cnn(Cc2cn(CCC=Cc3nc(Br)ccc3O)nn2)c1I,JJNJPKCFRMPDRD-UHFFFAOYSA-N
rxn:1:45213:3529,CCCN1C(=O)C(Cl)=C(n2cc(COc3c(Cl)cc(I)cc3C=O)nn2)C1O,WHSHUCJBUAWNHB-UHFFFAOYSA-N
rxn:1:59110:6018,Oc1ccc(Br)nc1CCCCn1cc(COc2ncccc2I)nn1,CAZJEQWLANTELQ-UHFFFAOYSA-N
rxn:1:52340:1517,Oc1c(F)cc(Cl)cc1C1CC1CCn1cc(-c2cccc(I)c2)nn1,PXJHLKATEVTSPZ-UHFFFAOYSA-N
rxn:1:43697:2100,NC1(CC(=O)c2cn(-c3cc(Cl)ccc3I)nn2)CCCC1,JGDABMSTBRBEKW-UHFFFAOYSA-N
rxn:1:45437:15524,CC(C)Cc1nn(Cc2cn(-c3cc4cc(Cl)c(O)c(Cl)c4oc3=O)nn2)cc1I,YQQPNXNGGJEBRP-UHFFFAOYSA-N
rxn:1:59886:5219,CCC(Cc1cn(-c2cnc(Br)c(C)c2)nn1)c1ccc(OC)cc1Cl,NHYBEMGLQVWZIM-UHFFFAOYSA-N
rxn:4:185770:227570,CCOc1c(F)cc(-c2ccc(OCCON)c(Cl)c2)cc1Cl,RXRMPVOHPPHFQT-UHFFFAOYSA-N
rxn:4:187370:223366,CCN(C(=O)c1cc(Cl)cc(-c2cc(Cl)c3cn[nH]c3c2)c1)C1CCCCC1,QOQAURVIAAPDGH-UHFFFAOYSA-N
rxn:4:218479:226043,COc1c(F)cc(Cl)c(-c2cc(C)c3nnn(C)c3c2)c1[N+](=O)[O-],VUNQWIREWSKCGJ-UHFFFAOYSA-N
rxn:4:212055:226340,Cc1cc2c(Cl)n[nH]c2cc1-c1cc(C#N)cc(C2CC2)c1Cl,RIOIIVQAKQIXRS-UHFFFAOYSA-N
rxn:4:212073:226043,COc1c(F)cc(Cl)c(-c2cc3cc(C)[nH]c3nc2Cl)c1[N+](=O)[O-],ULBXWNFORPBNQY-UHFFFAOYSA-N
rxn:4:195318:226043,COc1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc(Cl)n1,QZACFGZWEGVVIE-UHFFFAOYSA-N
rxn:4:210291:229321,O=[N+]([O-])c1cnc2cc(F)c(-c3ccoc3Cl)cc2c1Cl,OLODKWBIWALZFE-UHFFFAOYSA-N
rxn:4:212428:228014,O=c1onc2n1-c1cc(-c3cccc(C4CC4)c3Cl)ccc1OC2,OYDPYJLTEZDZPW-UHFFFAOYSA-N
rxn:4:215474:227323,CCC(C)c1cc(-c2cnc(C3(C(F)(F)F)N=N3)c(C)c2)cnc1Cl,SQAKEFDCGZBVJZ-UHFFFAOYSA-N
rxn:4:212428:228004,O=c1onc2n1-c1cc(-c3ccc(C4CC4)c(Cl)c3)ccc1OC2,CTJOVBDRKPPEML-UHFFFAOYSA-N
rxn:4:195612:226068,Cc1cc(-c2c(C)cc(C(C)(C)C)cc2C)cc([N+](=O)[O-])c1Cl,PXICMPMPJIWJOZ-UHFFFAOYSA-N
rxn:4:195097:226043,COc1c(F)cc(Cl)c(-c2ccc(C(F)F)nc2Cl)c1[N+](=O)[O-],BAPUERDZBGYGKU-UHFFFAOYSA-N
rxn:4:177177:228421,COC(=O)Cc1cc(C)c(-c2cc(Cl)cc(OC)c2F)cc1Cl,FQSZMRJXJJCTPZ-UHFFFAOYSA-N
rxn:4:210086:227031,N#Cc1cc(C2CC2)ccc1-c1cc(Cl)c2ccnc(C#N)c2c1,KPVKKDQMQCOITJ-UHFFFAOYSA-N
rxn:4:211476:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2c(Cl)ccc3[nH]ncc23)c1Cl,UFTDHKIJLIBVGP-UHFFFAOYSA-N
rxn:4:212428:227101,Cc1cc(-c2ccc3c(c2)-n2c(noc2=O)CO3)c(Cl)cc1C1CC1,ALSDYKDBQJFPPH-UHFFFAOYSA-N
rxn:4:176094:222947,CC(C)(C)[Si](C)(C)OCc1cc(-c2cnc(N3CCCC(O)C3)nc2Cl)ccc1Cl,SWKJQWQHITWLDG-UHFFFAOYSA-N
rxn:4:220878:227550,CCOc1ccc(-c2c(C)c([N+](=O)[O-])cn3ncnc23)c(F)c1Cl,QFIWZABNWDVKGX-UHFFFAOYSA-N
rxn:4:215440:228398,COc1ccc(Cl)c(-c2cc([C@@H](C)N=[N+]=[N-])ccc2F)c1F,SOZHQDSCBWGLCB-MRVPVSSYSA-N
rxn:4:176094:226028,CC(C)(C)[Si](C)(C)OCc1cc(-c2ccc(C(F)(F)F)c(C#N)c2F)ccc1Cl,ZXWYMNJAFJDICL-UHFFFAOYSA-N
rxn:4:198914:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc(Cl)c2cc[nH]c2c1C,XIIYADBLPOKIBF-UHFFFAOYSA-N
rxn:4:217684:223923,CN(C(=O)c1cc(-c2cccc3c2nnn3C2CCC2)ccc1F)C1CCCCC1,MLQJHNZHHIKIDO-UHFFFAOYSA-N
rxn:4:188242:226136,Cc1cc(C#N)c(-c2ccc(CC#N)c(C(F)(F)F)c2)cc1C1CC1,CIWTWXZKBJLAPP-UHFFFAOYSA-N
rxn:4:195098:226043,COc1c(F)cc(Cl)c(-c2cnc(Cl)cc2C(F)F)c1[N+](=O)[O-],AOYMZDHNVHBCLT-UHFFFAOYSA-N
rxn:4:214418:228004,CCOC(=O)c1cnc(-c2ccc(C3CC3)c(Cl)c2)nn1,CUZONSOHTQTUSK-UHFFFAOYSA-N
rxn:4:217475:226340,Cc1cc([N+](=O)[O-])c2nonc2c1-c1cc(C#N)cc(C2CC2)c1Cl,RVVUJDWUOIAKAP-UHFFFAOYSA-N
rxn:4:210086:223362,C/C(=N\O)c1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)cc1,VVZRWCHZOGASBH-SSDVNMTOSA-N
rxn:4:179165:226336,N#Cc1cc(-c2ccc(CC3CO3)cc2Cl)c(Cl)cc1C1CC1,IVCVZYZGWVBUIO-UHFFFAOYSA-N
rxn:4:177284:226326,CC(C)OCc1cc(-c2cccc(C3(C#N)CC3)c2F)ccc1Cl,NDJMMOQHLXVOSV-UHFFFAOYSA-N
rxn:4:183613:223302,Cc1cc(OCCCCC#N)cc(C)c1-c1c(C)ccc2[nH]ccc12,FESNDYSTFYLSPW-UHFFFAOYSA-N
rxn:4:212428:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc2c(c1)-n1c(noc1=O)CO2,DEBHOADCGFNAGM-UHFFFAOYSA-N
rxn:4:201252:223389,COC(=O)c1c(C#N)ccc(-c2c(C)n[nH]c2C(F)(F)F)c1[N+](=O)[O-],HLXHRBJMUVFWCA-UHFFFAOYSA-N
rxn:4:220564:227907,CCC(C)c1cncc(-c2n[nH]c([N+](=O)[O-])n2)c1,PFKGVPORDIXDGB-UHFFFAOYSA-N
rxn:4:210459:223127,Cc1cc(-c2ccc(CNC3CC3)cc2F)c2ccnc(C#N)c2c1Cl,VQSNJEDRPBSQIO-UHFFFAOYSA-N
rxn:4:214963:225064,CCOC(=O)c1cnc2c(-c3cnc(Cl)c(-c4ccccc4C)c3)cnn2c1Cl,CFDHJCKHYNJTLM-UHFFFAOYSA-N
rxn:4:217356:224972,O=[N+]([O-])c1cnc2c(-c3ccc(-n4nccc4C4CC4)cc3)cc(Cl)cn12,ZQNSKHNJGJYFQF-UHFFFAOYSA-N
rxn:4:212428:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2c(c1)-n1c(noc1=O)CO2,CVCBVKLXSIVADA-UHFFFAOYSA-N
rxn:1:45180:31628,CN1C(=O)C(Cl)=C(n2cc(C(=O)c3ccc(I)cc3)nn2)C1O,MCBWUCXPZUEIOZ-UHFFFAOYSA-N
rxn:1:62688:10820,O=C(O)c1cccc(NCc2cn(-c3cc(I)cc(I)c3I)nn2)c1,YITQWXVPSCHUAO-UHFFFAOYSA-N
rxn:1:45213:5742,CCCN1C(=O)C(Cl)=C(n2cc(C(CC)Oc3cccc(I)c3)nn2)C1O,PQJDKAPBQTUFGJ-UHFFFAOYSA-N
rxn:1:43078:1674,Nc1c(C#CCn2cc(-c3ccc(I)o3)nn2)cccc1C(=O)O,JSXPYFFCIZTWQH-UHFFFAOYSA-N
rxn:1:62688:8127,O=C(c1cn(-c2cc(I)cc(I)c2I)nn1)N1CCC(c2n[nH]c3nccnc23)CC1,SJZYWCRBSYTUJZ-UHFFFAOYSA-N
rxn:1:52703:38859,Cc1nc(-c2cn(CCC3CC3c3cc(Cl)cc(C=O)c3O)nn2)nc(C)c1Br,KURXEWRRAXTNAK-UHFFFAOYSA-N
rxn:1:64828:5572,O=C1CC(Cn2cc(C3(Oc4ccccc4I)CCCC3)nn2)CN1c1ccc(I)cc1Cl,XWNXSUCZHUVIJC-UHFFFAOYSA-N
rxn:1:47486:1517,Nc1ccc(C(O)C(O)Cn2cc(-c3cccc(I)c3)nn2)c(Cl)c1Cl,JROAESDPWLREHT-UHFFFAOYSA-N
rxn:1:41711:5605,Clc1ccccc1OC1(c2cn(-c3ccc(I)cc3Br)nn2)CCCC1,IFCUBXJXHJDUMX-UHFFFAOYSA-N
rxn:1:40270:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2(C(F)(F)F)CC2)nn1,SANDPPRZFNQDIM-UHFFFAOYSA-N
rxn:1:61877:2788,Oc1c(Br)cc(Br)cc1-c1cn(CC2CCNCC2(F)F)nn1,LIOCXAILIUVZOH-UHFFFAOYSA-N
rxn:1:58908:1598,C[Si](C)(C)OC(C#N)c1cn(CCCCc2cccc(F)c2Br)nn1,FUADEDFIERXQJO-UHFFFAOYSA-N
rxn:1:42012:8693,C[Si](C)(CCCI)c1cn(CC#Cc2cccnc2Cl)nn1,OEXNGAQICDFICT-UHFFFAOYSA-N
rxn:1:53562:2093,CN1CCCC1c1cn(Cc2ccc(Br)cc2I)nn1,BQDUEQLCPDRJJC-UHFFFAOYSA-N
rxn:1:49432:22693,CCc1nn(-c2cncc(-c3cn(C4(CI)CCNC4)nn3)c2)c(Cl)c1I,MNTOLMFNHQRKSV-UHFFFAOYSA-N
rxn:1:47486:38145,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(I)ccc3Cl)nn2)c(Cl)c1Cl,CUSVMROQJFORPY-UHFFFAOYSA-N
rxn:1:52703:6406,Cc1cc(Br)cnc1-c1cn(CCC2CC2c2cc(Cl)cc(C=O)c2O)nn1,JHSHDHIUSKOCKZ-UHFFFAOYSA-N
rxn:1:60111:18659,CC(C)c1nn(Cc2cn(I)nn2)cc1I,MWCGTYAPAGRHBQ-UHFFFAOYSA-N
rxn:1:52337:3248,Oc1c(Cl)cc(Cl)cc1C1CC1CCn1cc(-c2c(Br)cncc2Br)nn1,JQVNXGXUAPSTGA-UHFFFAOYSA-N
rxn:1:59847:27889,Oc1cc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)ncc1Cl,NSIUUUJJGUGIJG-ZWNOBZJWSA-N
rxn:1:65612:22739,Brc1c(C2CC2)nn(-c2cncc(-c3cn(C[C@@H]4CO4)nn3)c2)c1I,KSKTZUIOYHZMOG-GFCCVEGCSA-N
rxn:1:42412:2763,Oc1c(Br)cc(Cl)cc1-c1cn(CCCCBr)nn1,GOTNMYWINZDKRE-UHFFFAOYSA-N
rxn:1:56180:2140,CCOc1ccc(Br)cc1C1CC1Cn1cc(C(=O)C2(N)CC2)nn1,IXBWJYZMXWSLJL-UHFFFAOYSA-N
rxn:1:59968:39613,O=C1OCC(n2cc(C3(c4cccc(Cl)c4)CCC3)nn2)=C1Br,HKJSANYCSQOQGB-UHFFFAOYSA-N
rxn:1:45191:19058,O=C1C(Cl)=C(n2cc(-c3ccnn3Cc3ccc(O)cc3Cl)nn2)C(O)N1C1CC1,WDIKEESAAZVIGR-UHFFFAOYSA-N
rxn:1:51663:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4ncc(Br)cn4)nn3)cc21,YHKCVGLISVDBLL-UHFFFAOYSA-N
rxn:1:59607:37803,COc1cccc(C(Cn2cc(-c3ccnc(F)c3Cl)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)c1,GSSMORZZHDMJDO-UHFFFAOYSA-N
rxn:1:60026:22263,Brc1cccc2c1CC[C@H]2n1cc(-c2oncc2C2CCC2)nn1,GMLYTMMXGONJRS-QGZVFWFLSA-N
rxn:1:52879:38284,Cn1nc(-c2cn(CCC3CC3c3cccc(C(=O)O)c3N)nn2)cc1Br,UWFXCZGLDBKGOI-UHFFFAOYSA-N
rxn:1:47110:31489,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Cl)ccc3I)nn2)cc1Cl,BAVGQNHQBXZHDK-UHFFFAOYSA-N
rxn:1:42353:23538,Cc1cc(O)ncc1C#CCn1cc(-c2oc3c(I)cncc3c2N)nn1,QGSUQTIDDRLJOS-UHFFFAOYSA-N
rxn:1:57327:23093,NC1(c2cn(CCCc3c(O)cccc3Cl)nn2)CC2(CCC2)C1,GCLACUQPEMXVSG-UHFFFAOYSA-N
rxn:1:62559:1295,Cc1cc(-n2cc(CONc3ccncc3C(=O)O)nn2)c2c(I)c[nH]c2n1,YDBJPHMLQBCDSW-UHFFFAOYSA-N
rxn:1:60111:34293,CCC(C)(NC(=O)c1cc(Br)cc(I)c1)c1cn(I)nn1,LWQDHSNSCDWWQS-UHFFFAOYSA-N
rxn:1:45191:19073,O=C1C(Cl)=C(n2cc(-c3ccnn3Cc3cc(Cl)ccc3O)nn2)C(O)N1C1CC1,CAWYGXQYYJVQMU-UHFFFAOYSA-N
rxn:1:42610:2788,Oc1c(Br)cc(Br)cc1-c1cn(Cc2cc(C(F)F)on2)nn1,OTBHTYMXYZTMOL-UHFFFAOYSA-N
rxn:1:43044:22923,O=C(O)c1ccnc(C#CCn2cc(-c3cncc(-n4nc(C5CNC5)c(I)c4I)c3)nn2)c1F,MJYYWZBGYIHUOY-UHFFFAOYSA-N
rxn:1:43658:2169,NC1(C(=O)c2cn(CC#Cc3cc(Br)ccc3Br)nn2)CCCCC1,CPQJVEXBBOMWDS-UHFFFAOYSA-N
rxn:1:48199:161,Nc1ccc(C(O)C(O)Cn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)cc1Br,KXTFRYJAUXPZAH-UHFFFAOYSA-N
rxn:2:81404:102087,CCC(Nc1cnnc2c(OC)cc(C)cc12)c1cccc(C)c1OC,ZQJQTZCYCSKJLN-UHFFFAOYSA-N
rxn:2:111229:158198,Cc1nccc(-c2ccc3c(c2)C(Nc2[nH]nc4c2CCCC4(C)C)CCC3)c1C,ZDIMOQABIYANRC-UHFFFAOYSA-N
rxn:2:68063:73581,CCn1c(NC(c2cccc(C3CC3)c2)C2CC2)n[nH]c1=O,SODZZJPTKRJRIO-UHFFFAOYSA-N
rxn:2:113387:172018,Cc1cc(C(C)Nc2cccc3c(=O)[nH]n(C)c23)ccc1-c1ccc2[nH]cnc2c1C,MRAZAXFAOMKRSN-UHFFFAOYSA-N
rxn:2:126861:170978,Cc1c(C2CC2)n[nH]c1NC1CCCc2ccc(-c3ccc(C)c4[nH]ncc34)cc21,JNXTYXILDOUGAY-UHFFFAOYSA-N
rxn:2:86497:168793,CCn1nnnc1-c1cccnc1NC(C)c1ccccc1-c1ccc2ncoc2c1,XMLMFXGZJYNJMJ-UHFFFAOYSA-N
rxn:2:160626:163807,Cc1c(-c2ccc3c(c2)C(Nc2ccc4c(c2)[nH]c(=O)n4C2CC2)CCO3)ccc2c1cnn2C,OUQSVYFCWISSEC-UHFFFAOYSA-N
rxn:2:72417:173093,CCn1nnnc1-c1ccncc1NC(C)c1cc(C)ccc1-c1ccc2c(cnn2C)c1C,NCVWYAOZTLWRNU-UHFFFAOYSA-N
rxn:2:114506:112249,CCc1cc(CC)c(C(CC)Nc2cc(=O)[nH][nH]2)c(CC)c1,KNWLYYBKAXSCDK-UHFFFAOYSA-N
rxn:2:81971:172253,Cc1[nH][nH]c(=O)c1NC1CCC(c2ccc(-c3ccc4[nH]ccc4c3)cc2)CC1,OVYCKJRPGFGXBV-UHFFFAOYSA-N
rxn:2:122936:69983,CCC(C)(CC)C(Nc1[nH]nc(C2CC3CCC2C3)c1C)c1ccccc1,VJOQZNICSZOFHZ-UHFFFAOYSA-N
rxn:2:76493:171527,CCN1CCc2n[nH]c(NC3CCCc4ccc(-c5cc(C)c6nc[nH]c6c5)cc43)c2C1,GTUKSGLJRSLZGN-UHFFFAOYSA-N
rxn:2:72417:172320,CCn1nnnc1-c1ccncc1NC(C)c1cc(C)ccc1-c1cc2cn[nH]c2cc1C,GSTYQFUMCKMQMJ-UHFFFAOYSA-N
rxn:2:87213:105013,CCc1c(C(C)CC)n[nH]c1NC1CCOc2ccc(C)c(C)c21,BMYOGIVGPOUILJ-UHFFFAOYSA-N
rxn:2:157810:109244,COc1cc(C)c(C)cc1C(C)n1cc(NC(c2cn[nH]c2)C(C)C)cn1,VSUUGPWNGKZGSU-UHFFFAOYSA-N
rxn:2:153842:153014,Cc1ccc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)cc1-c1c[nH]nc1C,CRWLOJOXGKJIHX-UHFFFAOYSA-N
rxn:2:87938:139320,Cc1cccc2nc(NC(CC(C)C)c3cncnc3)n(C)c12,XXSZETQMADVIBS-UHFFFAOYSA-N
rxn:2:146530:142915,COc1ccc(C(C)Nc2cc(=O)[nH]c(Cc3ccccc3)n2)cc1-c1ccc2nncn2n1,CULTVHPODGREMT-UHFFFAOYSA-N
rxn:2:75877:142262,Cc1cc(C(C)Nc2cnn3ncccc23)ccc1-c1cc(=O)[nH]c2ccccc12,MHQAXPTUKRLAPZ-UHFFFAOYSA-N
rxn:2:83401:142262,Cc1cc(C(C)Nc2n[nH]c3nccc(C)c23)ccc1-c1cc(=O)[nH]c2ccccc12,BWOJCIUEHKVMLW-UHFFFAOYSA-N
rxn:2:129990:170978,Cc1c(CC2CC2)n[nH]c1NC1CCCc2ccc(-c3ccc(C)c4[nH]ncc34)cc21,BSHUZGRAAGXOEP-UHFFFAOYSA-N
rxn:2:130925:159044,CCc1cccc2c3c(n(C)c12)CCCC3Nc1c(C)ccn2c(C(C)C)nnc12,TXBTVPWTIJWDRD-UHFFFAOYSA-N
rxn:2:99137:169205,CCn1nnnc1-c1ccnc(NC2CCc3ccc(-c4ccc5cc[nH]c5c4C)cc32)c1,ZIKNRYVPZOZAAN-UHFFFAOYSA-N
rxn:2:135569:149951,COc1c(C)cc(-c2cc(NC3CCc4ccc(-c5ccc(=O)[nH]n5)cc43)[nH]n2)cc1C,BJEZUHNYHJKRCO-UHFFFAOYSA-N
rxn:2:147486:94008,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cccc(-c2ccco2)c1,YHPURXIKPRQFPT-UHFFFAOYSA-N
rxn:2:147486:154167,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(c1ccc(-c2cccc3[nH]ccc23)cc1)c1ncc[nH]1,UAIBKIBMIMKKKX-UHFFFAOYSA-N
rxn:2:135685:158746,CCn1nnnc1-c1ncccc1NC(C)c1ccc(C)cc1OC(=O)c1ccccc1C,UFUCTTWYVLKIHH-UHFFFAOYSA-N
rxn:2:74989:144074,CCCn1nnnc1-c1ncccc1NC1COc2ccc(-c3ccc4nn(C)cc4c3)cc21,GYUKSDXAVFOQFE-UHFFFAOYSA-N
rxn:2:153842:67667,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2n[nH]cc2-c2ccccc2)cc1,KETMYQHQXJNCIU-UHFFFAOYSA-N
rxn:2:76493:150651,CCN1CCc2n[nH]c(NC3CCc4ccc(-c5cnn(C)c5)cc43)c2C1,SRCZBWYUYRLFGM-UHFFFAOYSA-N
rxn:2:147486:129625,CCCc1ccc(C(Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)c2cc[nH]n2)cc1,IUMXTQLFSYCGDQ-UHFFFAOYSA-N
rxn:2:153842:124367,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cnccc2OCC2CC2)cc1,KHDCAACIZXUFBJ-UHFFFAOYSA-N
rxn:2:83538:81380,CCN(c1ccc(NC(c2cn[nH]c2)C(C)(C)C)nc1)c1ccccc1C,DDVXARSXJYOARY-UHFFFAOYSA-N
rxn:2:130925:146418,CCOc1ccccc1-c1ccc2c(c1)C(Nc1c(C)ccn3c(C(C)C)nnc13)CCO2,OAVJJAQLFZFYJH-UHFFFAOYSA-N
rxn:2:111254:172608,Cc1ccc(-c2cccc3c2C(Nc2nnn(CC4CCCC4)c2C)CC3)c(C)c1,HOCAQPCSZYBJOE-UHFFFAOYSA-N
rxn:2:79824:97030,CC(Nc1cccn(CC2(C)CCC2)c1=O)c1ccccc1C1CC1,PKUSZBWXWIWUER-UHFFFAOYSA-N
rxn:2:130925:146644,Cc1ccn2c(C(C)C)nnc2c1NC1CCc2ccc(-c3ccc4c(c3)c(C)nn4C)cc21,MEJFOAHXMBSPSJ-UHFFFAOYSA-N
rxn:2:153842:170027,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc(-c3ccc4ncoc4c3)cc2)C(C)C)cc1,AYACWNGIAGJDBZ-UHFFFAOYSA-N
rxn:2:72054:159006,Cc1cc(CC(C)C)nnc1NC1CCOc2ccc(-c3cccc4[nH]ncc34)cc21,HAXNQRFCCCVFKK-UHFFFAOYSA-N
rxn:2:81212:125572,CC1CCCC(Nc2nnn[n-]2)CC1,NSDHNVKOHHRTPT-UHFFFAOYSA-N
rxn:3:59820:21439:142033,CCC(C)n1nc(CC(C)C)cc1-c1cn(-c2cc(C(=O)NOC)cc(C(F)(F)F)c2)nn1,NNBFSHZRGKQALX-UHFFFAOYSA-N
rxn:3:50803:39496:114671,Cc1ccccc1-c1cccc(C)c1NC(=O)c1ccc(-n2cc(C3CC4CC4C3)nn2)cc1,SIJRFTBRIDAIMJ-UHFFFAOYSA-N
rxn:3:60338:32622:106241,Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c1)[C@@H](C)C2,MDXIOBYCKBYLOR-FMKFIRIRSA-N
rxn:3:60338:32416:110112,CCc1cccc(C(C)C)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C)(C#N)C3)nn2)c1,DCCAOXWNBORILM-UHFFFAOYSA-N
rxn:3:60338:14351:123623,CCC(CC)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C34CC(C#N)(C3)C4)nn2)c1)c1ccccc1C,OTOFCOJEVBXMSB-UHFFFAOYSA-N
rxn:3:60338:2123:130374,CC(C)CC(C)c1ccccc1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,LYPJXJQHNOAMLL-UHFFFAOYSA-N
rxn:3:50803:39693:137013,Cc1ccc(C2(CNC(=O)c3ccc(-n4cc(-c5ncccn5)nn4)cc3)CC2)c(C)c1,TZDSQHDUZFQCBU-UHFFFAOYSA-N
rxn:3:60338:709:126119,CC=Cc1cn(-c2cc(C(=O)Nc3c(CC(C)C)cccc3CC(C)C)ccc2C(F)(F)F)nn1,VKHSVQRXZVFUBD-UHFFFAOYSA-N
rxn:3:60338:709:132050,CC=Cc1cn(-c2cc(C(=O)N[C@H](CC(C)C)c3ccc(C)cc3C)ccc2C(F)(F)F)nn1,PXAZCDHBWWALGN-HSZRJFAPSA-N
rxn:3:50803:31210:84864,CC(NC(=O)c1ccc(-n2cc(-c3ccc(C#N)c(F)c3F)nn2)cc1)C1(c2ccccc2)CC1,NMQMZBJJNOZIEI-UHFFFAOYSA-N
rxn:3:40071:32416:86795,CC1(C#N)CC(c2cn(-c3cccc(C(=O)NC(C)(Cc4ccccc4)C4CC4)c3)nn2)C1,JZITYWAUFNMZHW-UHFFFAOYSA-N
rxn:3:59820:12104:88565,CCc1cn(-c2cc(C(=O)NCC(Cc3ccccc3)C(C)C)cc(C(F)(F)F)c2)nn1,HOPAEPVVNNXJDR-UHFFFAOYSA-N
rxn:3:50803:2641:90584,CC1(C)CC1(CNC(=O)c1ccc(-n2cc(-c3cc(F)ccn3)nn2)cc1)c1ccccc1,MXLRTUZJWVWWAL-UHFFFAOYSA-N
rxn:3:50803:32416:86602,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC4(Cc5ccccc5)CC4)cc3)nn2)C1,XXOPAJOFFFIBCH-UHFFFAOYSA-N
rxn:3:50803:6549:73472,CC1CC1(CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccccc1,YOGFJFVIZLPPPC-UHFFFAOYSA-N
rxn:3:50803:2092:114671,Cc1ccccc1-c1cccc(C)c1NC(=O)c1ccc(-n2cc(C(C)C3CC3)nn2)cc1,ZOFOIWKMIZRKKY-UHFFFAOYSA-N
rxn:3:50803:3846:106973,CC1(CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)c2ccccc2-c2ccccc21,GFCJSTCQJDRWET-UHFFFAOYSA-N
rxn:3:60338:32622:128782,CCC1CCC(CCOC)(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC(F)(F)C4)nn3)c2)CC1,NZUWTTPYGNVBOL-MZXKRHHESA-N
rxn:3:60338:39496:89611,Cc1cccc(C)c1C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)C1CCC1,XWLYJQMRXVXSLT-UHFFFAOYSA-N
rxn:3:59820:12104:95724,CCc1cn(-c2cc(C(=O)NCC3(Oc4ccccc4)CC3)cc(C(F)(F)F)c2)nn1,ZCYFJSWLYREYSB-UHFFFAOYSA-N
rxn:3:59820:12104:90816,CCc1cn(-c2cc(C(=O)NCC3(c4ccc(C)c(C)c4)CC3)cc(C(F)(F)F)c2)nn1,HHFQXFKMOVIIFC-UHFFFAOYSA-N
rxn:3:60340:2758:77532,CCc1cccc(NC(=O)c2ccc(-n3cc(CC(F)F)nn3)c(C)c2)c1Cc1ccccc1,SMBAOOBJXBUYIF-UHFFFAOYSA-N
rxn:3:40057:2850:92583,CN(C)c1ncccc1-c1cn(CC=Cc2ccc(C(=O)N[C@H]3CCCC4(CC4)C3)o2)nn1,VANHFIRBECHEQJ-SFHVURJKSA-N
rxn:3:50803:23188:138851,N#CC1(Cc2cn(-c3ccc(C(=O)NCc4ccc(CC5CC5)cc4)cc3)nn2)CC(F)(F)C1,ZBDROHFHTWIUCS-UHFFFAOYSA-N
rxn:3:60338:31361:75122,Cc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C#N)C4)nn3)c2)CCC1,VIIXYVILJAHPSV-UHFFFAOYSA-N
rxn:3:60338:2123:131369,COc1cccc2c1CCC[C@@H]2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1,ZAFZQBINARDZNE-FZCLLLDFSA-N
rxn:3:60338:32416:118638,Cc1ccc(C)c(COC(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)c1,LACGTDLKFSSYTK-UHFFFAOYSA-N
rxn:3:50803:12191:76724,Cc1cccc(C)c1OCC(NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)C(C)(C)C,BEOCBSCLEZEYPI-YGHPRADISA-N
rxn:3:60580:38333:81293,C=CC[C@@H](C(=O)NC1C2CCCC2C1OC)n1cc(-c2cccc(F)c2)nn1,PBAYSWJUSUFAPX-SPXYVTCJSA-N
rxn:3:60338:31004:82231,CC(C)(CC#N)c1cn(-c2cc(C(=O)Nc3c(C4CCCC4)cccc3C3CCCC3)ccc2C(F)(F)F)nn1,LFFVZRDVILKWKP-UHFFFAOYSA-N
rxn:3:60338:6155:139081,Cc1ccccc1CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1)C1CCCC(C)C1,CAOZVWZWLFEFIS-UHFFFAOYSA-N
rxn:3:52717:9154:142033,CONC(=O)c1ccc(C2CC2CCn2cc(C[n+]3ccn4cccc4c3C)nn2)c(F)c1,PSDFTYRTISWFOS-UHFFFAOYSA-O
rxn:3:47746:12104:127249,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCC4C5(CC5)C45CC5)cn(C4CC4)c3c2F)nn1,HZANMGCRMZFHTC-UHFFFAOYSA-N
rxn:3:60338:39714:80692,COc1cccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCCC#N)nn3)c2)C(C)C)c1C,UOOHFFAWPRUYEG-UHFFFAOYSA-N
rxn:3:50803:2758:115313,O=C(NCC(F)C1Cc2ccccc2C1)c1ccc(-n2cc(CC(F)F)nn2)cc1,VGLZEKSIPAPMBL-UHFFFAOYSA-N
rxn:3:60338:2123:86261,CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC(F)(F)C3)nn2)c1)(c1ccccc1)C1CCCC1,PVSPPELCFWAEQC-UHFFFAOYSA-N
rxn:3:42926:23186:88398,COc1cc(C)c(C2(CNC(=O)c3ccc(-c4ccc(-n5cc([C@H]6C[C@H]6C#N)nn5)cc4)o3)CC2(C)C)c(C)c1C,FISHXPPNLCZRQY-ZBGCPWMJSA-N
rxn:3:50803:8716:82077,Cc1ccccc1C1CC1C(C)NC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,WWFHDCRXMFEAMI-UHFFFAOYSA-N
rxn:3:60338:23188:103005,CC(CC(C)(C)Oc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)c1,QKFUCHYLKYEHOC-UHFFFAOYSA-N
rxn:3:60338:709:86795,CC=Cc1cn(-c2cc(C(=O)NC(C)(Cc3ccccc3)C3CC3)ccc2C(F)(F)F)nn1,YSTGWDDFEUGFSY-UHFFFAOYSA-N
rxn:3:50803:6373:84864,Cc1cc(-c2cn(-c3ccc(C(=O)NC(C)C4(c5ccccc5)CC4)cc3)nn2)n2ncnc2n1,YXOFIKQIIHMXTH-UHFFFAOYSA-N
rxn:3:50803:31163:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-n3cc(-c4nncn4C)nn3)cc2)CC1,MZZAZGBCUMWYDQ-UHFFFAOYSA-N
rxn:5:198670:227036:223456,N#Cc1ccc(C2CC2)cc1-c1cncc2c(-c3ccc(=O)[nH]n3)cccc12,XCBBWOLNHIUHRW-UHFFFAOYSA-N
rxn:5:198418:223456:225819,O=c1ccc(-c2cccc3c(-c4cc(C(F)(F)F)ccc4C4CC4)noc23)n[nH]1,YRPHIRKZBJSGIK-UHFFFAOYSA-N
rxn:5:194935:227535:223248,C#Cc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(F)c(F)cc2OCC)cn1,KCUYNUNWWGCHGB-UHFFFAOYSA-N
rxn:5:195790:223456:228013,O=c1ccc(-c2cc(C3CC3)c(-c3ccc(F)c(C4CC4)c3)cn2)n[nH]1,NNTQNDXDZZCICV-UHFFFAOYSA-N
rxn:5:195464:223456:223149,CCOc1cc2cn[nH]c2cc1-c1cc(C)cc(-c2ccc(=O)[nH]n2)c1C#N,PGTZHYQZWFOQIO-UHFFFAOYSA-N
rxn:5:195465:223456:227831,CCc1c(C)cc(-c2c(C#N)ccc(-c3ccc(=O)[nH]n3)c2C)cc1C,AWYRBRNNTYLBLH-UHFFFAOYSA-N
rxn:5:181412:223456:226326,COc1cc(C)c(-c2cccc(C3(C#N)CC3)c2F)cc1-c1ccc(=O)[nH]n1,ABFZBWIGTNETJS-UHFFFAOYSA-N
rxn:5:194934:226072:227284,C#Cc1nc(-c2cc(C#N)ncc2C2CC2)ccc1-c1cccc2cccc(C#N)c12,CKDQGKZXYKNORO-UHFFFAOYSA-N
rxn:5:178712:223456:226073,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2cc(C#N)ccc2c1,XURQIDWYTRBVTK-UHFFFAOYSA-N
rxn:5:180882:223456:229030,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)ccc1C,GUYWAAAMIFUCPL-UHFFFAOYSA-N
rxn:5:194934:226218:227525,C#Cc1nc(-c2cc(C(F)F)ncc2CC)ccc1-c1c(F)ccc2ccc(C)nc12,LHVMBQQVQVQHEM-UHFFFAOYSA-N
rxn:5:180445:223456:223301,Cc1cc2ccc(-c3ccc(-c4cc(-c5ccc(=O)[nH]n5)cc(C(C)C)c4)cc3)cc2[nH]1,PZHDRJYZHZQSRZ-UHFFFAOYSA-N
rxn:5:194934:226668:223315,C#Cc1nc(-c2c(C)ccc3[nH]ncc23)ccc1-c1cc(F)cc(-n2ccnc2)c1,YGTRIZKGLFZLKH-UHFFFAOYSA-N
rxn:5:188957:227989:223456,CC#Cc1ccc(F)c(-c2cnc(-c3ccc(=O)[nH]n3)cc2OCC(C)C)c1,NZKUNXQPBHMHBS-UHFFFAOYSA-N
rxn:5:179756:225422:223456,CN(C)c1ccc(-c2ccccc2Oc2cccc(-c3ccc(=O)[nH]n3)c2)c2ccccc12,JJWLINDXMXEADZ-UHFFFAOYSA-N
rxn:5:199085:226077:223244,COc1cc2[nH]ncc2cc1-c1cccc2c(-c3c(OC)ccc4ccccc34)cc(C)nc12,VGIDKHKJDFTDPI-UHFFFAOYSA-N
rxn:5:195460:223456:227975,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cccc([Si](C)(C)C)c2)c1C#N,RDBVXMGTISKGPO-UHFFFAOYSA-N
rxn:5:199077:223456:228078,Cc1ccc2c(-c3ccc(=O)[nH]n3)cnc(-c3ccc4c(c3)COC4=O)c2c1,JVYJGTUAUDCAFA-UHFFFAOYSA-N
rxn:5:195924:223456:227894,N#C/C=C/c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccoc2)c1,VFRUEXYVWJBKNT-DUXPYHPUSA-N
rxn:5:198685:228657:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cccn2nccc12,YDQFRCPUYHGGNB-UHFFFAOYSA-N
rxn:5:182947:223456:226189,O=C1CCOc2c1cc(-c1ccc(=O)[nH]n1)cc2-c1ccc(C2CCCC2)c(F)c1,NCDCPAXPWLBOBT-UHFFFAOYSA-N
rxn:5:180882:223456:228839,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(C)c1F,NSKWQECMSMNCBN-UHFFFAOYSA-N
rxn:5:194934:225851:228576,C#Cc1nc(-c2cc(C#N)ccc2C)ccc1-c1cc(F)cc(-n2ccnc2C)c1,GWHHYYUCHHPNDC-UHFFFAOYSA-N
rxn:5:196332:223456:223331,O=c1ccc(-c2ccc(-c3ccccc3-c3cc(F)c4[nH]ccc4c3)cn2)n[nH]1,QMHFLMFYRDXHKW-UHFFFAOYSA-N
rxn:5:182891:223369:228796,COc1ccc(F)c(C2CCc3c(-c4cc(F)c5cn[nH]c5c4)cccc32)c1,FTBOISUWIAWBTD-UHFFFAOYSA-N
rxn:5:195790:223456:226907,O=c1ccc(-c2cc(C3CC3)c(-c3cccc4c3CCC43CC3)cn2)n[nH]1,URGXKGBXIHGFRZ-UHFFFAOYSA-N
rxn:5:194934:226320:228576,C#Cc1nc(-c2cc(C#N)ccc2C)ccc1-c1cc(C2(C#N)CC2)ccc1F,COYMCWWKIGLSTG-UHFFFAOYSA-N
rxn:5:188721:226920:223456,Cc1ccc(C(C)(C)C)cc1-c1cnc(-c2ccc(=O)[nH]n2)c(OCC2CC2)c1,KZRIOGLVLGGWLP-UHFFFAOYSA-N
rxn:5:198516:223456:225422,CN(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3[nH]ccc23)c2ccccc12,AKYBKPJSLKOTGJ-UHFFFAOYSA-N
rxn:5:182341:223456:223335,O=c1ccc(-c2cccc3c2OC[C@@H](c2ccc(-c4c(F)ccc5[nH]ccc45)cc2)O3)n[nH]1,QAHDCBSFSYYDNB-QHCPKHFHSA-N
rxn:5:181582:223456:226434,CCc1cc(-c2ccc(=O)[nH]n2)cc(C)c1-c1cc(F)cc(-n2cccc2)c1,WVULRGARTWZFAA-UHFFFAOYSA-N
rxn:5:194934:227058:227780,C#Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cc(C2CC2)ccc1OC,CDELNVMUMBPWGW-UHFFFAOYSA-N
rxn:5:194934:228007:227284,C#Cc1nc(-c2cc(C#N)ncc2C2CC2)ccc1-c1cc(F)ccc1C1CC1,QPLHAKJBJNBOQO-UHFFFAOYSA-N
rxn:5:196772:223456:228131,Cc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2cc(F)cc(CC#N)c2)c1,MSOKFVRGHDRQDE-UHFFFAOYSA-N
rxn:5:198636:223238:223456,O=c1ccc(-c2cc3cccc(-c4cccc(-c5cn[nH]c5)c4)c3cn2)n[nH]1,ZKQWYHWBRBNVPR-UHFFFAOYSA-N
rxn:4:183198:226505,CC(C)COc1ncc(-c2cccc3c2CC(C)(C)C3)cc1Cl,LWPYPQMINIWRRR-UHFFFAOYSA-N
rxn:4:217368:229182,O=[N+]([O-])c1cc(F)c2c(-c3cc(F)cnc3Cl)n[nH]c2c1,JVFSHGMHVWXZNL-UHFFFAOYSA-N
rxn:4:191396:227557,COc1ccc(-c2cc(Cl)c(F)c(CC#N)c2F)c(OC)c1Cl,MHTMEAQVLNPJHH-UHFFFAOYSA-N
rxn:4:196618:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(Cl)c(N2CCCC2=O)c1,FUFGQEHBXGPESM-UHFFFAOYSA-N
rxn:4:208734:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(-[n+]3cc([O-])on3)c2)c1F,FXPRXTAEGMUPDJ-UHFFFAOYSA-N
rxn:4:191769:228204,COc1c(-c2cc(C)cc(C#N)c2F)cc(Cl)cc1[N+](=O)[O-],TUPQBCWAGORWSS-UHFFFAOYSA-N
rxn:4:191396:227578,COc1cc(OC)c(-c2cc(Cl)c(F)c(CC#N)c2F)cc1Cl,AXICVIKMRAGWQW-UHFFFAOYSA-N
rxn:4:212428:227120,O=c1onc2n1-c1cc(-c3ccc(C4CCC4)cc3F)ccc1OC2,WBDJFUKTUUSSBL-UHFFFAOYSA-N
rxn:4:195174:226344,COc1cc(-c2c(F)ccc([N+](=O)[O-])c2Cl)c(C2CC2)cc1Cl,QUWMYUQPNZLMQF-UHFFFAOYSA-N
rxn:4:212428:227832,Cc1cc(C2CC2)ccc1-c1ccc2c(c1)-n1c(noc1=O)CO2,AIHROZANLMOCEU-UHFFFAOYSA-N
rxn:4:216372:227751,O=[N+]([O-])c1c[nH]c(-c2ccc(C(F)(F)F)c(Cl)c2)n1,KLDDQHLDXJKKPR-UHFFFAOYSA-N
rxn:4:211642:228310,CCCc1nc(Cl)ncc1-c1cc2[nH]nc(Cl)c2cc1F,LMYPYFKSUFBOIF-UHFFFAOYSA-N
rxn:4:182579:222926,Cc1cc(C)c(Cl)c(-c2cnc(N3CCCC(O)C3)nc2C)c1,DLKAFETXNGKGTE-UHFFFAOYSA-N
rxn:4:190744:226807,CCOC(=O)c1cnc2c(-c3cnc(Cl)c(-n4ccnc4)c3)c(C)ccc2c1Cl,OHAUKMAOOFFIJS-UHFFFAOYSA-N
rxn:4:198810:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(F)ccc3c(Cl)nccc23)c(F)c1Cl,TVOKUOCPVBPGAQ-UHFFFAOYSA-N
rxn:4:187194:226924,Cc1cc(-c2c(C)cc(OCCN3CCCC3=O)cc2C)c(C)c(C2CC2)c1,ZVZIXFLVBARQHH-UHFFFAOYSA-N
rxn:4:195978:222947,OC1CCCN(c2ncc(-c3ccc(F)c(-c4cnco4)c3Cl)c(Cl)n2)C1,FCZPBSSMAPZBKF-UHFFFAOYSA-N
rxn:4:220594:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(-n3cnnn3)c2)c1F,NFQDCNDRQPSCFK-UHFFFAOYSA-N
rxn:4:179196:223106,COc1cc(-c2cnc(N3CCC(O)C3)nc2Cl)cc(OC)c1Cl,IBGHGDGLBWDOTL-UHFFFAOYSA-N
rxn:4:218439:224972,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(-n2nccc2C2CC2)cc1,XCGSGSZZAHYLJX-UHFFFAOYSA-N
rxn:4:194297:226965,O=[N+]([O-])CC1=Cc2ccc(-c3cccc4c(Cl)cccc34)cc2CC1,NLCQRJBGOIEUCI-UHFFFAOYSA-N
rxn:4:208318:224833,Cc1cc(Cl)nc(C#N)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,IHYUHOPLXOYQSY-UHFFFAOYSA-N
rxn:4:205100:224652,COc1cc(C#N)nc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1,JETCGORJTYQLPV-UHFFFAOYSA-N
rxn:4:179328:224256,Cc1cc(-c2ccc(Cl)c(C(=O)N3CCCCC3C)c2)c(Cl)c(C(=O)C(F)(F)F)c1F,XMYAMKAANMAZNG-UHFFFAOYSA-N
rxn:4:182842:226337,N#Cc1cc(C2CC2)cc(-c2cc(Cl)cc3c2CCC3=O)c1Cl,BTMHNVABYXWDAN-UHFFFAOYSA-N
rxn:4:212428:225815,O=c1onc2n1-c1cc(-c3ccc(C4CC4)cc3C(F)(F)F)ccc1OC2,ZHAAFKLQFAVEJQ-UHFFFAOYSA-N
rxn:4:194171:226043,COc1c(F)cc(Cl)c(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)c1[N+](=O)[O-],IXSYTAWTFYCMNF-UHFFFAOYSA-N
rxn:4:211859:227041,CCOc1cc(C)c(-c2c(F)cc3c(Cl)ncnc3c2F)cc1C,YHOXVNYLXRJADA-UHFFFAOYSA-N
rxn:4:212266:226043,COc1c(F)cc(Cl)c(-c2ccc3c(Cl)nc(C)nc3c2F)c1[N+](=O)[O-],ZPKJNFMNHPTUGH-UHFFFAOYSA-N
rxn:4:220594:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(-n3cnnn3)c2)ccc1Cl,MCFYOGFFYPOOKM-UHFFFAOYSA-N
rxn:4:178049:223366,COc1ccc(Cc2ccc(-c3cc(Cl)c4cn[nH]c4c3)c(F)c2)cc1,BRIHBYKSITVIET-UHFFFAOYSA-N
rxn:4:212428:227981,O=c1onc2n1-c1cc(-c3ccc(C4CC4)cc3Cl)ccc1OC2,JENNPROQJNMKAT-UHFFFAOYSA-N
rxn:4:209089:226043,COc1c(F)cc(Cl)c(-c2cccnc2N2CC(F)(F)C2)c1[N+](=O)[O-],GDGJWLOZONHMFB-UHFFFAOYSA-N
rxn:4:218220:226611,CCc1ccc(C(F)(F)F)cc1-c1cc2[nH]n[n+]([O-])c2cc1F,VOXRMSDZUIVJNI-UHFFFAOYSA-N
rxn:4:190603:223917,COc1cc2c(cc1-c1cc(F)cc(C(=O)N(C)C3CCCCC3)c1)oc(=O)n2CC(F)(F)F,XSLHZNSXOBXVHN-UHFFFAOYSA-N
rxn:4:195167:226545,CCCOc1c(Cl)ccc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c1F,VIJZZFUYFKKQSL-UHFFFAOYSA-N
rxn:4:201298:226710,CCC(CC#N)c1cccc(-c2ccc(F)c([Si](C)(C)C)c2F)n1,OCRBFOZKBHJMGW-UHFFFAOYSA-N
rxn:4:195175:228381,N#Cc1cc(F)c(-c2c(F)cc([N+](=O)[O-])cc2Cl)c(F)c1,PKKBQGIKMULJEZ-UHFFFAOYSA-N
rxn:5:198415:223456:225821,O=c1ccc(-c2cnc(-c3ccc(C4CC4)c(C(F)(F)F)c3)c3ccoc23)n[nH]1,IAGFHEBDIFZEMD-UHFFFAOYSA-N
rxn:5:197568:226134:223456,CCc1cc(-c2cc(C#N)cc(C3CC3)c2C)cc2c(-c3ccc(=O)[nH]n3)ccnc12,MTXHUWLYPXTWKX-UHFFFAOYSA-N
rxn:5:182501:223456:226917,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc(C(C)(C)C)c1,OJNLAKUGXMNMGS-UHFFFAOYSA-N
rxn:5:182891:223375:227989,CC#Cc1ccc(F)c(C2CCc3c(-c4cc(F)cc5[nH]ncc45)cccc32)c1,RZSKDGHODBMUFS-UHFFFAOYSA-N
rxn:5:199275:227183:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2c(C)c(-c3ccc4c(c3)CN(C)C4=O)ccc12,IEWVANPGBKXLHT-UHFFFAOYSA-N
rxn:5:199092:228597:223369,Cc1cc(-c2c(C)cccc2C#N)c2nccc(-c3cc(F)c4cn[nH]c4c3)c2c1,DAUKIYMNFGOFPV-UHFFFAOYSA-N
rxn:5:183190:227978:223456,CC(C)c1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)c1,PQEZDOQRNRMKRD-UHFFFAOYSA-N
rxn:5:179184:223456:223007,O=c1ccc(-c2ccc(-c3cc(F)cc(C4CCNCC4)c3)c(OC3CC3)c2)n[nH]1,JKVZYTHHBGOWPO-UHFFFAOYSA-N
rxn:5:197760:223456:226398,Cc1nccn1-c1cccc(-c2nc3ccc(-c4ccc(=O)[nH]n4)cc3cc2C(C)C)c1,YPJGFYVTQPTWPV-UHFFFAOYSA-N
rxn:5:180876:223456:223113,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2c(c1)C(C)(C)C(=O)N2,METKOASOYSHKLY-UHFFFAOYSA-N
rxn:5:194934:223367:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cnc2[nH]ccc2c1F,PPRMVMVBQDSSLT-UHFFFAOYSA-N
rxn:5:194934:225576:223365,C#Cc1nc(-c2cc3[nH]ncc3cc2F)ccc1-c1ccc(N2CCCC2)c(C#N)c1,VERQZEJYLDNUQQ-UHFFFAOYSA-N
rxn:5:181580:226596:223456,CC(C)Oc1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C)c1F,PQSQMENHWBDBCX-UHFFFAOYSA-N
rxn:5:194946:223369:227113,Cc1cc(F)c(C2CC2)cc1-c1cccc(-c2cc(F)c3cn[nH]c3c2)c1C#N,VHGTXCJAGRLYNM-UHFFFAOYSA-N
rxn:5:183189:226381:223456,Cc1cccc(-n2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3OC(C)(C)OC4)cn2)c1,IKNBWLHKPDTWDQ-UHFFFAOYSA-N
rxn:5:195790:223456:229065,N#Cc1cc(-c2cnc(-c3ccc(=O)[nH]n3)cc2C2CC2)ccn1,XMYINIRIBZPWLI-UHFFFAOYSA-N
rxn:5:198920:223248:223149,CCOc1cc2cn[nH]c2cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc2cc[nH]c2c1C,QFROVDFINQBPST-UHFFFAOYSA-N
rxn:5:199082:223456:223328,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cnc2[nH]cc(C)c2c1,LVHRHIZAAPLAML-UHFFFAOYSA-N
rxn:5:198638:227840:223456,Cc1cccc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)nc3c2)c1C1CC1,NBESYUFZDJLGGZ-UHFFFAOYSA-N
rxn:5:198197:223456:225815,O=c1ccc(-c2cc(-c3ccc(C4CC4)cc3C(F)(F)F)c[n+]([O-])c2)n[nH]1,CNAPTFRXTVIXKY-UHFFFAOYSA-N
rxn:5:182892:223456:226191,O=c1ccc(-c2ccc3c(c2)CCC3c2cc(C3CCCC3)ccc2F)n[nH]1,SPDQMIDNINOWPG-UHFFFAOYSA-N
rxn:5:196356:223456:228622,CCc1cc(F)ccc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccn2)cc1,BGLNVCIISLBDJJ-UHFFFAOYSA-N
rxn:5:199076:223143:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ncc(-c3cccc(N4CCC(O)C4)c3)c2c1,MGZAISZFZNGSNJ-UHFFFAOYSA-N
rxn:5:195088:223248:226924,Cc1cc(-c2cc([N+](=O)[O-])ccc2-c2cnc3[nH]c(=O)ccc3c2)c(C)c(C2CC2)c1,SVLDOFACQKPWCN-UHFFFAOYSA-N
rxn:5:196332:223456:223338,O=c1ccc(-c2ccc(-c3ccccc3-c3cc(F)cc4[nH]ccc34)cn2)n[nH]1,BYQKEOGNHLLEKJ-UHFFFAOYSA-N
rxn:5:195464:223441:226135,CNc1ccccc1-c1cc(C)cc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,QNUKOTUOZOAIPA-UHFFFAOYSA-N
rxn:5:194946:223324:226159,Cc1cc(-c2cccc(-c3cccc(N4CCCCC4)c3)c2C#N)cc2[nH]ncc12,PMAXOKFOIDCYJI-UHFFFAOYSA-N
rxn:5:194934:226945:227525,C#Cc1nc(-c2cc(C(F)F)ncc2CC)ccc1-c1cc(C)cc2cccnc12,QKUCZPASELFZHV-UHFFFAOYSA-N
rxn:5:198474:223456:226210,COc1ccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4ocnc34)ccc2n1,ZWWHJXTUOWBBEJ-UHFFFAOYSA-N
rxn:5:194935:223248:226035,C#Cc1cc(-c2c(OC)ccc(C(F)(F)F)c2F)c(-c2cnc3[nH]c(=O)ccc3c2)cn1,VWYFIVJLVFMYDP-UHFFFAOYSA-N
rxn:5:198425:226349:223456,CC(C)(C)Oc1cc(F)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cnoc23)c1,RZJXVQYPSSHLMB-UHFFFAOYSA-N
rxn:5:194936:223456:226588,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(OC2CCC2)ncc1F,VENSHGHVHXDGJE-UHFFFAOYSA-N
rxn:5:194934:228252:228576,C#Cc1nc(-c2cc(C#N)ccc2C)ccc1-c1c(OC)ccc(C)c1F,OZZUTRLUKGOITD-UHFFFAOYSA-N
rxn:5:180880:223456:227283,C#Cc1cc(-c2cc(C#N)nc(C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,USNKEOCCUQLTLT-UHFFFAOYSA-N
rxn:5:182891:223243:226136,COc1cc2cn[nH]c2cc1-c1cccc2c1CCC2c1cc(C2CC2)c(C)cc1C#N,DVZUNJITRPZHIA-UHFFFAOYSA-N
rxn:5:196677:223456:227131,O=c1ccc(-c2ccc(-c3cccc(C4CCOC4)c3)c(N3CCCC3)c2)n[nH]1,LYIDHYPISZEJME-UHFFFAOYSA-N
rxn:5:191333:223456:223298,Cc1cccc2cc(-c3cc(-c4ccc(=O)[nH]n4)ccc3CC#N)[nH]c12,PUQUZNYMPFNKTF-UHFFFAOYSA-N
rxn:1:49433:38378,CC1(C)OB(c2cccc(-c3cn(C4(CI)CNC4)nn3)c2)OC1(C)C,QTRBGUDAFSXLPI-UHFFFAOYSA-N
rxn:1:45259:18659,CC(C)c1nn(Cc2cn(CCC#Cc3nc(Cl)ccc3O)nn2)cc1I,GVPSUAHTBREOJR-UHFFFAOYSA-N
rxn:1:42187:5176,COc1c(Cl)cc(CCc2cn(CC#Cc3cnc(Cl)nc3C)nn2)cc1Cl,ICRSPCNVWQMBBQ-UHFFFAOYSA-N
rxn:1:59886:5176,COc1c(Cl)cc(CCc2cn(-c3cnc(Br)c(C)c3)nn2)cc1Cl,SQEBKRQBXRTDEZ-UHFFFAOYSA-N
rxn:1:41994:23122,Cn1cc(C2(c3cn(CC#Cc4ccc(O)nn4)nn3)CC2)c2cc(Br)ccc21,QBORJRCOUDGVEK-UHFFFAOYSA-N
rxn:1:59828:23629,CC(c1cn([C@@H]2CCCNC2)nn1)n1cc(I)cn1,FDCKDHALRKZOAZ-HCCKASOXSA-N
rxn:1:59268:31821,N#Cc1ncc(-c2cn(CCCCc3ccc(N)c(Cl)c3Cl)nn2)cc1Cl,UEGDYBKWCJRRNP-UHFFFAOYSA-N
rxn:1:59879:3564,Cc1cc(Cl)cc(Br)c1-n1cc(COc2c(Cl)cc(I)cc2C(=O)O)nn1,KPFSZHYRJVYSSF-UHFFFAOYSA-N
rxn:1:49163:5219,CCC(Cc1cn(-c2cc(CCl)cnc2Cl)nn1)c1ccc(OC)cc1Cl,GSTSEJYIXKMLIH-UHFFFAOYSA-N
rxn:1:62863:15329,O=C(CCl)Nc1nonc1-n1cc(-c2ccc(-n3nccc3I)cc2)nn1,DPNVXBBJUWORFY-UHFFFAOYSA-N
rxn:1:53021:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cc(F)cc(C(=O)O)c4N)nn3)cc21,XIZVTKOSXNTLQO-UHFFFAOYSA-N
rxn:1:52104:161,Oc1ccc(Cl)nc1C1CC1CCn1cc(-c2ccc(Br)c(Cl)c2Cl)nn1,SMOUJOHTQHGIRJ-UHFFFAOYSA-N
rxn:1:43637:27422,O=C1CC(c2cn(CC#Cc3ccccc3CCl)nn2)CN1c1cc(Cl)nc(Cl)n1,FZVCRIYRDYBTRK-UHFFFAOYSA-N
rxn:1:40252:8693,C[Si](C)(CCCI)c1cn(CC=Cc2nc([N+](=O)[O-])c[nH]2)nn1,OKWTZRZWUXBFIE-UHFFFAOYSA-N
rxn:1:45213:15475,CCCN1C(=O)C(Cl)=C(n2cc(Cn3cc(I)c(C4CCCC4)n3)nn2)C1O,KZOBUJAETIDZTO-UHFFFAOYSA-N
rxn:1:59847:388,Cc1ncc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)c(C)c1Cl,WIESXINKKUEAOS-UKRRQHHQSA-N
rxn:1:43689:19774,Cc1cc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)n(Cc2ccccc2Br)n1,ZJAKDMSHXMKDMO-UHFFFAOYSA-N
rxn:1:42412:5582,BrCCCCn1cc(C2(Oc3cccc(I)c3)CCCC2)nn1,VNAYAJJRQXJYEB-UHFFFAOYSA-N
rxn:1:48296:5582,Oc1c(Br)cc(Cl)cc1C(O)C(O)Cn1cc(C2(Oc3cccc(I)c3)CCCC2)nn1,LYRILZOXBIXOSF-UHFFFAOYSA-N
rxn:1:48290:37726,COc1cccc(C(O)C(O)Cn2cc(-c3cc(Cl)cc(Cl)c3O)nn2)c1Cl,KVJXQPLFUSHITG-UHFFFAOYSA-N
rxn:1:47936:17924,Nc1c(C(=O)O)cc(Cl)cc1C(O)C(O)Cn1cc(-c2ccc(-n3ncnc3I)cc2)nn1,JKFXYYQYTYCOGU-UHFFFAOYSA-N
rxn:1:65438:8701,CC1(C)CNC1c1cn(Cc2ccc(I)c(Cl)c2)nn1,MWHVENWCHAICJI-UHFFFAOYSA-N
rxn:1:50287:24175,Oc1c(Br)cc(C2C(Cn3cc([C@@H]4CNC[C@@H]4C4CC4)nn3)C2(F)F)cc1Br,RMGSXWRWPCZTAI-SDQNGVQFSA-N
rxn:1:53562:24172,C[C@H]1CNC[C@@H]1c1cn(Cc2ccc(Br)cc2I)nn1,QYNDQOPPSIHHBU-CABZTGNLSA-N
rxn:1:52703:2126,Cc1c[nH]nc1-c1cn(CCC2CC2c2cc(Cl)cc(C=O)c2O)nn1,VMVOSERWZIMVFZ-UHFFFAOYSA-N
rxn:1:62588:27343,O=C1CC(c2cn(C3CCCC3I)nn2)CN1c1ccnc(Cl)c1I,BWSWELVZEOFPHF-UHFFFAOYSA-N
rxn:1:51009:17760,O=C1Nc2c(I)cc(-c3cn(-c4nc[nH]n4)nn3)cc2C1C1CC1,RUROINWYKDCHFW-UHFFFAOYSA-N
rxn:1:48295:25649,Cc1ccc(I)cc1N1CC(c2cn(CC(O)C(O)c3cc(Br)cc(Br)c3O)nn2)CC1=O,NLOKMXUJZICRGQ-UHFFFAOYSA-N
rxn:1:47638:27738,CC1(C)OB(c2ccc(-c3cn(-c4cn[nH]c(=O)c4Cl)nn3)nc2)OC1(C)C,DZGUWYDWSUCEDJ-UHFFFAOYSA-N
rxn:1:47987:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cccc5c4C(=O)OC5=O)nn3)cc21,FWKWDIAFLSNCBH-UHFFFAOYSA-N
rxn:1:41907:1400,OC1(c2cn(-c3ccc(I)cc3Cl)nn2)CCC2(CC2)CC1,HHYFHALQJCOSDV-UHFFFAOYSA-N
rxn:1:62579:23629,CC(c1cn(CC(C)(C)N)nn1)n1cc(I)cn1,KRFIKHSMCITMCW-UHFFFAOYSA-N
rxn:1:42145:7334,CC(O)(Cc1cn(CC#Cc2cc(Cl)ccc2O)nn1)c1ccc(Cl)cc1Cl,AKIKHPFSUZSYQP-UHFFFAOYSA-N
rxn:1:45213:5174,CCCN1C(=O)C(Cl)=C(n2cc(C(C)Cc3ccc(Cl)cc3Cl)nn2)C1O,NCUNQYFNGITXGH-UHFFFAOYSA-N
rxn:1:42029:2427,Cc1ncc(C(=O)O)c(NOCc2cn(-c3ccc(C)c(I)c3)nn2)n1,ZTBYMBRZAHJNAV-UHFFFAOYSA-N
rxn:1:59847:25686,Cc1nc(N2CC(c3cn([C@@H]4CCCCC[C@H]4I)nn3)CC2=O)ncc1Br,NZARKTZKYCQYRF-DTQDAUPPSA-N
rxn:1:62386:27738,CC1(C)OB(c2ccc(-c3cn(CCC(=O)Cl)nn3)nc2)OC1(C)C,KYLHRHXZCUAQEM-UHFFFAOYSA-N
rxn:1:49433:31821,N#Cc1ncc(-c2cn(C3(CI)CNC3)nn2)cc1Cl,WJRGWHZNGVZOGS-UHFFFAOYSA-N
rxn:1:42187:4517,COc1ccc(Cl)cc1NCc1cn(CC#Cc2cnc(Cl)nc2C)nn1,JDGORGNPBQTGQO-UHFFFAOYSA-N
rxn:1:61799:39088,NC1(c2cn(-c3cc(F)ccc3I)nn2)CCCCCC1,YUYZGADVBJTZTH-UHFFFAOYSA-N
rxn:1:42187:3022,Cc1nc(Cl)ncc1C#CCn1cc(Cc2cc(Br)ccc2Cl)nn1,FLMAXHVXWMUELJ-UHFFFAOYSA-N
rxn:1:43688:15475,Oc1ccc(Cl)nc1C#CCn1cc(Cn2cc(I)c(C3CCCC3)n2)nn1,CJIIDRYLWNJXBL-UHFFFAOYSA-N
rxn:1:46720:18240,Oc1ccc(Cl)nc1C=CCCn1cc(Cn2ncc(C3CC3)c2I)nn1,GOBLVZUZIOGZLB-UHFFFAOYSA-N
rxn:1:42353:16420,CCc1c(Br)cnn1-c1ccc(-c2cn(CC#Cc3cnc(O)cc3C)nn2)cc1OC,DMPSIZGHGGCXFU-UHFFFAOYSA-N
rxn:1:59206:817,N#Cc1ccc(-c2cn(CCCCc3cc(Cl)cc(Cl)c3O)nn2)c(Cl)c1,HQKPZDOANLCOJN-UHFFFAOYSA-N
rxn:1:42846:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4c[nH]c5c(Cl)ncnc45)nn3)cc21,CGACEGYVBWRCCR-UHFFFAOYSA-N
rxn:1:61827:705,NC(CCC(=O)O)c1cn(-c2ccc(I)c(Br)c2)nn1,FALNGHZOEUTMGI-UHFFFAOYSA-N
rxn:1:47110:2788,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(Br)cc(Br)c3O)nn2)cc1Cl,FEDCKVJRULNCLU-UHFFFAOYSA-N
rxn:1:65609:2055,CC(C)(C)[C@H](N)c1cn(-c2c(Br)cc(Br)cc2Br)nn1,OZNANIVVUDVWMO-GFCCVEGCSA-N
rxn:1:42874:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cc(C(=O)O)ccc4F)nn3)cc21,ORBJDIDXAVOJHC-UHFFFAOYSA-N
rxn:1:42187:5997,Cc1nc(Cl)ncc1C#CCn1cc(Cn2ccc(I)n2)nn1,OLNHOBSWEFPXNS-UHFFFAOYSA-N
rxn:1:59931:10974,OC1(Cc2cn(-c3ccc(Br)c(Cl)c3Cl)nn2)CCOCC1,HSYBBVIFZIIMKZ-UHFFFAOYSA-N
rxn:1:45202:32499,CCN1C(=O)C(Cl)=C(n2cc(-c3nccc(Br)c3Cl)nn2)C1O,GZTJYXDDEFEZKO-UHFFFAOYSA-N
rxn:1:57080:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4cnc(Cl)nc4)nn3)cc21,WMMFIHREWCKSEV-UHFFFAOYSA-N
rxn:1:61855:22711,CO[C@H]1COC[C@@H]1n1cc(-c2cncc(-n3nc(C(C)C)c(Br)c3Cl)c2)nn1,BOUSYOIVURFBMI-GJZGRUSLSA-N
rxn:1:59886:5742,CCC(Oc1cccc(I)c1)c1cn(-c2cnc(Br)c(C)c2)nn1,KEKHIRSQXAXXLH-UHFFFAOYSA-N
rxn:1:52473:18240,Nc1cc(Cl)c(C2CC2CCn2cc(Cn3ncc(C4CC4)c3I)nn2)c(Cl)c1,GUSIIFJSJKLWBX-UHFFFAOYSA-N
rxn:1:42667:27109,Nc1cc(Cl)c(C#CCn2cc(C3CC(=O)N(c4cc(Br)ncn4)C3)nn2)c(Cl)c1,HWBREJORFMHENY-UHFFFAOYSA-N
rxn:1:59968:19469,O=C1OCC(n2cc(-c3cnn(Cc4c(F)cccc4I)c3)nn2)=C1Br,UEKIHKGBMOHUBJ-UHFFFAOYSA-N
rxn:1:44445:36322,Cc1cc(C#CCCn2cc(-c3cccc(-c4c[nH]c(=O)cc4C)c3)nn2)c(Cl)cc1N,YZDZEYDDFACMTO-UHFFFAOYSA-N
rxn:1:60026:23725,O=NN1CCC(c2cn([C@@H]3CCc4c(Br)cccc43)nn2)C1,LJWOLELPKGVSOL-GENIYJEYSA-N
rxn:1:46930:31496,Cc1n[nH]c(N)c1C(O)C(O)Cn1cc(-c2cccc(Cl)c2C(F)(F)F)nn1,WVIBQYGWIICAOL-UHFFFAOYSA-N
rxn:1:42275:27422,Cc1ccnc(Cl)c1C#CCn1cc(C2CC(=O)N(c3cc(Cl)nc(Cl)n3)C2)nn1,RRHGXGBGAXOYTC-UHFFFAOYSA-N
rxn:1:49433:34500,Cn1c(Br)ccc1C(=O)Nc1ncc(Br)nc1-c1cn(C2(CI)CNC2)nn1,FLTBMMJKXWHJKJ-UHFFFAOYSA-N
rxn:1:53021:17739,CC1C(=O)Nc2c(Br)cc(-c3cn(CCC4CC4c4cc(F)cc(C(=O)O)c4N)nn3)cc21,CWEVEQXJCIKMTA-UHFFFAOYSA-N
rxn:1:56435:20555,Nc1c(-c2cn(CC3CC3c3ccc(CC(=O)O)c(Cl)c3)nn2)cnc(Cl)c1I,ZUKRSZDSVSWUNE-UHFFFAOYSA-N
rxn:1:48296:29097,CC1(C)OB(C(F)=C(c2ccccc2)c2cn(CC(O)C(O)c3cc(Cl)cc(Br)c3O)nn2)OC1(C)C,LHOFEACKRMRMGD-UHFFFAOYSA-N
rxn:1:44000:22263,N[C@@H](Cc1ccc(-n2cc(-c3oncc3C3CCC3)nn2)c(I)c1)C(=O)O,RFASMGBPDWCNJN-AWEZNQCLSA-N
rxn:1:45437:5153,CCC(Cc1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1)c1ccccc1Cl,HITJKYGCMZSDID-UHFFFAOYSA-N
rxn:1:64441:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5nc(Cl)c(Br)cc5[N+](=O)[O-])C4)nn3)cc21,QBJDZXFVUGXPTC-UHFFFAOYSA-N
rxn:1:43688:18725,Cc1cnc(-c2cn(CC#Cc3nc(Cl)ccc3O)nn2)cc1Br,BOBKQYQFMOZDEY-UHFFFAOYSA-N
rxn:1:59909:5191,CCC(Cc1cn(-c2cc(Cl)c(Br)cc2Cl)nn1)c1cc(C)c(C)cc1Cl,WDJAFRNYRNYYDI-UHFFFAOYSA-N
rxn:1:62688:18691,ON=Cc1cn(Cc2cn(-c3cc(I)cc(I)c3I)nn2)nc1C1CC1,BEEURNQTNXUTIQ-UHFFFAOYSA-N
rxn:1:42360:17739,CC1C(=O)Nc2c(Br)cc(-c3cn(CC#Cc4cnc(Cl)nc4N)nn3)cc21,LYAORRFVVVAEIW-UHFFFAOYSA-N
rxn:5:194935:226783:223248,C#Cc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2c(OC)cc(F)c(F)c2OC)cn1,BUGIDLOQCIALER-UHFFFAOYSA-N
rxn:5:196333:223456:228102,CC(C)Cc1ncncc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,AWXSASWLAHWORT-UHFFFAOYSA-N
rxn:5:194934:225576:223369,C#Cc1nc(-c2cc(F)c3cn[nH]c3c2)ccc1-c1ccc(N2CCCC2)c(C#N)c1,HVHYOANZEJJQIF-UHFFFAOYSA-N
rxn:5:183189:226973:223456,CC1(C)OCc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc4c(c3)C(C)(C)CO4)c2O1,AQQCGZYRAPFQSV-UHFFFAOYSA-N
rxn:5:197761:223456:227767,CCn1cc(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)c(C(F)(F)F)n1,FKEQLZZHWUBKDB-UHFFFAOYSA-N
rxn:5:192084:223456:227086,N#CC1(c2ccc(-c3ccc(=O)[nH]n3)cc2-c2ccnc(C3CCCC3)c2)CC1,ZYEDCFTUSFPLQU-UHFFFAOYSA-N
rxn:5:181959:223456:228582,Cc1c(-c2ccc(-c3ccc(=O)[nH]n3)cc2)cccc1-c1cnccc1C(C)C,OJRYVYVHPGDVJZ-UHFFFAOYSA-N
rxn:5:196081:227447:223456,CC(C)c1cc(-c2c(F)ccc(C3CC3)c2F)cnc1-c1ccc(=O)[nH]n1,FJFHMBKJSUAQOG-UHFFFAOYSA-N
rxn:5:198663:223456:228277,COc1ccc(F)c(C)c1-c1ccc2cnc(-c3ccc(=O)[nH]n3)cc2c1,VOSMEYJQSNVVRB-UHFFFAOYSA-N
rxn:5:195525:227168:223456,CCc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(F)cc2cccnc12,SLUDFPBLUDMBMD-UHFFFAOYSA-N
rxn:5:177287:227117:223456,Cc1cc(C2CC2)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2COC(C)C)c1F,PYRDEKVKAKVPRM-UHFFFAOYSA-N
rxn:5:198672:223456:225978,O=c1ccc(-c2ccc3ccc(-c4ccc(N5CCOCC5)nc4F)cc3n2)n[nH]1,RPIZNRUJILGOSV-UHFFFAOYSA-N
rxn:5:180876:223456:223208,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc2cc(OC)ccc2[nH]1,WYGLODIPAPEMQN-UHFFFAOYSA-N
rxn:5:197169:227989:223456,CC#Cc1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC(C#N)=C3)c1,REQZKQOXCMETHQ-UHFFFAOYSA-N
rxn:5:198685:225941:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cnc(C2CC2)c(C(F)(F)F)c1,IBWHMAPEGREBSC-UHFFFAOYSA-N
rxn:5:195923:223456:227874,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccco2)cc2ccoc12,QWYXLIUPRYBIJR-UHFFFAOYSA-N
rxn:5:191555:223248:227117,COc1cc(C#N)cc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C2CC2)cc(C)c1F,FCRJAKOTYGGHRS-UHFFFAOYSA-N
rxn:5:196788:229030:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1cc(F)ccc1C,FMZYRRXANDPSFU-UHFFFAOYSA-N
rxn:5:196788:223218:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc2c(c1C)NCCO2,SUKQATKUXIRZSO-UHFFFAOYSA-N
rxn:5:198920:223248:227704,COc1cnc(C(F)F)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)cc2cc[nH]c2c1C,FROXQRJPUIEYGR-UHFFFAOYSA-N
rxn:5:198435:226154:223456,COc1cc(C(C)(C)C)ccc1-c1cc(-c2ccc(=O)[nH]n2)cc2oncc12,GXIFMSVADXLDSQ-UHFFFAOYSA-N
rxn:5:194934:225576:223373,C#Cc1nc(-c2c(F)ccc3[nH]ncc23)ccc1-c1ccc(N2CCCC2)c(C#N)c1,KGRAPUUKZGCPJK-UHFFFAOYSA-N
rxn:5:194934:226953:227525,C#Cc1nc(-c2cc(C(F)F)ncc2CC)ccc1-c1c(C)ccc2cccnc12,VUOXABMTPCKPNI-UHFFFAOYSA-N
rxn:5:182710:223456:226910,CCC(C)(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC3=O)cc1,PMXDMCJSFGWGKC-UHFFFAOYSA-N
rxn:5:176765:223456:227281,CCOCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C(C)C)c1,AFEAEOAWKZLGES-UHFFFAOYSA-N
rxn:5:198920:223248:228833,Cc1ccc(F)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)cc3cc[nH]c3c2C)c1F,QDUKWFKFWDZCCI-UHFFFAOYSA-N
rxn:5:188957:227548:223456,CCOc1ccc(F)c(F)c1-c1cnc(-c2ccc(=O)[nH]n2)cc1OCC(C)C,VAEOSGMMHAGBEM-UHFFFAOYSA-N
rxn:5:178712:223456:227898,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cncc(CC(C)C)c1,PZIZDWHOWFSERY-UHFFFAOYSA-N
rxn:5:197169:227898:223456,CC(C)Cc1cncc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC(C#N)=C3)c1,MTHIYBVPAOAMGN-UHFFFAOYSA-N
rxn:5:194946:227134:223324,Cc1cc(-c2cccc(-c3cccc(-c4ccoc4)c3)c2C#N)cc2[nH]ncc12,COSCVJZEPLCHLD-UHFFFAOYSA-N
rxn:5:199092:223324:228156,COc1ccc(OC)c(-c2ccnc3c(-c4cc(C)c5cn[nH]c5c4)cc(C)cc23)c1,OVGVSVOFGRWKRV-UHFFFAOYSA-N
rxn:5:198744:227034:223456,N#Cc1cccc(C2CC2)c1-c1cncc2cc(-c3ccc(=O)[nH]n3)ccc12,CXGXSHKHLIDJIA-UHFFFAOYSA-N
rxn:5:194934:226044:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1c(F)c(F)cc([N+](=O)[O-])c1OC,HLKDIKZMJKBSGA-UHFFFAOYSA-N
rxn:5:195465:223248:227713,Cc1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(C#N)c1-c1cc(F)ccc1OC(F)F,MYPPRTQWBFJCOH-UHFFFAOYSA-N
rxn:5:194946:227569:226135,COc1ccc(F)c(OC)c1-c1cccc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,AGWVPQYMJQNNPS-UHFFFAOYSA-N
rxn:5:182843:229216:226854,COc1ccc(F)c(-c2cc(-c3ccccc3F)cc3c2CCC3=O)c1[N+](=O)[O-],XEDLZVODEFHGMX-UHFFFAOYSA-N
rxn:5:194935:223248:227675,C#Cc1cc(-c2cc(OC)c(C)c(F)c2F)c(-c2cnc3[nH]c(=O)ccc3c2)cn1,PEADSCHDBFVCGE-UHFFFAOYSA-N
rxn:5:198235:228917:223456,COc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2C)cnc1F,GPRVZBDERNVGCR-UHFFFAOYSA-N
rxn:5:196765:229266:223456,Cc1nc(C)c(-c2ccc(-c3ccnc(-c4ccc(=O)[nH]n4)c3)cc2C)o1,HLJRUFGOPUKZCV-UHFFFAOYSA-N
rxn:5:180149:223456:223337,COc1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2-c2cc3cc[nH]c3cc2F)c1,DBGOXRPKOCVWSR-UHFFFAOYSA-N
rxn:5:180876:223456:228475,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc([N+](=O)[O-])c1F,WVOVZJLSNRCBFR-UHFFFAOYSA-N
rxn:5:181621:223234:227115,Cc1cc(-c2cc(-c3ccc(-c4ncc[nH]4)cc3)cc(C3OCCO3)c2)c(F)cc1C1CC1,LVLHSCDFKFIOHS-UHFFFAOYSA-N
rxn:5:183190:225793:223456,COc1cccc(-n2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CC(C)(C)C4=O)cn2)c1,PCUZTKLCEYAODI-UHFFFAOYSA-N
rxn:5:194934:226926:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1ccc(C(C)(C)C)cc1C,ZICZXRSVODJOLG-UHFFFAOYSA-N
rxn:5:189502:223456:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cc(-c2ccc(C(=O)ON)cc2)cc(-c2ccc(=O)[nH]n2)c1,JORGRHHGVHUQHJ-UHFFFAOYSA-N
rxn:5:195795:228483:223456,O=c1ccc(-c2cc(C3CC3)c(-c3ccc([N+](=O)[O-])cc3F)cn2)n[nH]1,AIQHXBLACSUCIL-UHFFFAOYSA-N
rxn:5:183216:223456:227026,CC1(C)CC(=O)c2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(C#N)c(C4CC4)c3)c2O1,GYKSTEKEFWMRQL-UHFFFAOYSA-N
rxn:5:195433:228069:223456,CC(=O)c1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccc(F)c2ccoc12,MSPRQFHVEPKHQE-UHFFFAOYSA-N
rxn:5:198655:228126:223456,COc1ccc(-c2ccnc3cc(-c4ccc(=O)[nH]n4)ccc23)c(C#N)c1,OTZKDLRKJDBUOH-UHFFFAOYSA-N
rxn:5:194936:223456:228144,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(CCC)nc1F,ZXTNEGPXHMNSTO-UHFFFAOYSA-N
rxn:5:198495:229281:228312,COc1cnc(C#N)cc1-c1cc(-c2cnc(F)cn2)cc2c1=CC(=O)N=2,HHRCPKGVORAVIQ-UHFFFAOYSA-N
rxn:5:195924:223456:225474,Cc1cccc(-c2cncc(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccoc3)c2)c1,YCSZFWHBOBSJHN-UHFFFAOYSA-N
rxn:5:197169:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC(C#N)=C3)c1F,RHASGKOLYXJVIB-UHFFFAOYSA-N
rxn:5:197566:223456:227115,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(C)c(C2CC2)cc1F,AJIRAWIMNCGPGI-UHFFFAOYSA-N
rxn:5:194934:226945:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(C)cc2cccnc12,VAHMFFAFSGCQIE-UHFFFAOYSA-N
rxn:5:182710:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC3=O)c1F,DEBFCVRPJKDFDW-UHFFFAOYSA-N
rxn:5:182442:223456:227997,O=c1ccc(-c2ccc(-c3cc(C4CC4)ccc3F)cc2)n[nH]1,QILMJMDKRDTPEX-UHFFFAOYSA-N
rxn:5:196788:228844:223456,Cc1cc(-c2cccc(-c3ccc(=O)[nH]n3)c2)ncc1-c1ccc(F)c(F)c1C,XKGSNZIQWSMSRB-UHFFFAOYSA-N
rxn:5:197420:223380:227036,COc1ccc(-c2ccc3oc(=O)[nH]c3c2)c2nccc(-c3cc(C4CC4)ccc3C#N)c12,WJBKYBXIEOGDGJ-UHFFFAOYSA-N
rxn:5:194936:226320:228576,C#Cc1ncc(-c2cc(C3(C#N)CC3)ccc2F)cc1-c1cc(C#N)ccc1C,OEXNYQQNQGONNK-UHFFFAOYSA-N
rxn:5:191336:223456:227020,N#CCc1cc(-c2cncc(C#CC3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,ODHJCOZEPCANMH-UHFFFAOYSA-N
rxn:5:178712:223456:227902,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C#N)c(CC)c1,VMCLRPVEOIJXEV-UHFFFAOYSA-N
rxn:5:180142:228747:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2c(F)cccc2C#N)c1,UDZQNFWZKKXNAX-UHFFFAOYSA-N
rxn:5:198672:223456:227668,COc1c(F)cc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)nc3c2)c(C)c1F,DIZZZFRRTUPHAK-UHFFFAOYSA-N
rxn:5:196765:228684:223456,CCOc1ncccc1-c1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)cc1C,VIFPDVMAJMPUPD-UHFFFAOYSA-N
rxn:5:194934:227669:223423,C#Cc1nc(-c2cccc(C=NO)c2)ccc1-c1cc(C)c(F)c(OC)c1F,QEQPSCSLJGIABO-UHFFFAOYSA-N
rxn:5:196412:223248:225448,Cc1ccc(OC2CCCC2)c(-c2c(-c3cnc4[nH]c(=O)ccc4c3)ccc(-c3cnco3)c2C)c1,IFPWTVUGDLJKAG-UHFFFAOYSA-N
rxn:5:180874:227019:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C(C)(C)C#N)c1,OCUATYRTOFETIW-UHFFFAOYSA-N
rxn:5:180882:223312:229332,C#Cc1cc(-c2ccc(C3CNC3)cc2)ccc1-c1ccoc1,SYSVJVNQGOKNDT-UHFFFAOYSA-N
rxn:5:182839:227831:223456,CCc1c(C)cc(-c2c(-c3ccc(=O)[nH]n3)ccc3c2CCC3=O)cc1C,XSJORLFDIGUQAQ-UHFFFAOYSA-N
rxn:5:194946:227825:223369,N#Cc1c(-c2cccc(C3CCC3)c2)cccc1-c1cc(F)c2cn[nH]c2c1,GAZLHIXGMNSYTE-UHFFFAOYSA-N
rxn:1:60111:25258,COc1cc(F)c(Br)cc1N1CC(c2cn(I)nn2)CC1=O,MUJHAHKHVSJTFP-UHFFFAOYSA-N
rxn:1:60211:34500,CNCC(C)n1cc(-c2nc(Br)cnc2NC(=O)c2ccc(Br)n2C)nn1,VBTOPDWTLZESQZ-UHFFFAOYSA-N
rxn:1:42846:17830,O=C1Nc2c(Br)cc(-c3cn(CC#Cc4c[nH]c5c(Cl)ncnc45)nn3)cc2C1C1CCCC1,HRTUYYCZFPGBDP-UHFFFAOYSA-N
rxn:1:60111:1262,O=CC1(CCc2cn(I)nn2)CCCC1,LEELBEJRWCUTEP-UHFFFAOYSA-N
rxn:1:52703:2902,COc1nc(Cl)ccc1-c1cn(CCC2CC2c2cc(Cl)cc(C=O)c2O)nn1,ZKSFUCKDPSXPCA-UHFFFAOYSA-N
rxn:1:47492:23214,N#CCc1cc(Cl)ccc1-c1cn(CC(O)C(O)c2cc(Cl)c(N)c(Cl)c2)nn1,XCYMDIZMZQLJHJ-UHFFFAOYSA-N
rxn:1:61814:6350,O=C(Cl)OC1(c2cn(-c3ccc(C(F)(F)F)cc3I)nn2)CCC1,DMKNDTBMLZRSPK-UHFFFAOYSA-N
rxn:1:58070:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCCc4c[nH]c5c(Cl)ncnc45)nn3)cc21,SNOQVVOOERNJNU-UHFFFAOYSA-N
rxn:1:52342:31358,Oc1c(F)cc(Br)cc1C1CC1CCn1cc(-c2cnc(Cl)c(Br)c2)nn1,NSWGAKVOFGZDDD-UHFFFAOYSA-N
rxn:1:41711:3870,CC1(c2cn(-c3ccc(I)cc3Br)nn2)CCCNC1,CKBYRNDFHQXQMD-UHFFFAOYSA-N
rxn:1:43041:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cnc(C(=O)O)c(Cl)c4)nn3)cc21,VISJIUKOALEJDF-UHFFFAOYSA-N
rxn:1:40719:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC=Cc4c[nH]c5c(Cl)ncnc45)nn3)cc21,XLUYBJHNADOMKA-UHFFFAOYSA-N
rxn:1:48823:38888,OC(CCn1cc(-c2ccc(F)cc2Cl)nn1)C(O)c1cc(Cl)c(Cl)cc1Cl,YUWMNDUIJGTYSY-UHFFFAOYSA-N
rxn:1:43689:20097,CCc1cc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)n(Cc2ccccc2Cl)n1,UZUYJYFQAUFSFK-UHFFFAOYSA-N
rxn:1:49433:34233,Cn1ncc(I)c1C(=O)Nc1ncc(Br)cc1-c1cn(C2(CI)CNC2)nn1,VIKAQXGSQJROSI-UHFFFAOYSA-N
rxn:1:62688:6014,CC(C)(Nc1nccnc1Cl)c1cn(-c2cc(I)cc(I)c2I)nn1,UJNPXFPMJXTLFO-UHFFFAOYSA-N
rxn:1:53562:39279,Brc1ccc(Cn2cc(CNC3CC3)nn2)c(I)c1,DLGDZGQDUIVYEP-UHFFFAOYSA-N
rxn:1:62688:37809,Ic1cc(I)c(I)c(-n2cc(-c3ccno3)nn2)c1,XTIATOFSOYUUFN-UHFFFAOYSA-N
rxn:1:61825:1554,CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)n1cc(Cn2nc(Cl)cc(Br)c2=O)nn1,XHEFSPRUJSEHEU-UHFFFAOYSA-N
rxn:1:59931:35112,CC(OCc1cn(-c2ccc(Br)c(Cl)c2Cl)nn1)C(=O)O,ZNMPVJLYKLKJHB-UHFFFAOYSA-N
rxn:1:59609:11692,CC(O)CCc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc2)nn1,BFHHURFMFPHEJO-UHFFFAOYSA-N
rxn:1:45437:5151,Cc1cccc(O)c1C(C)Cc1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,CIUODUSYOJTHGT-UHFFFAOYSA-N
rxn:1:51009:22490,Brc1c(C2CCC2)cnn1Cc1ccc(-c2cn(-c3nc[nH]n3)nn2)cc1,TXGKWBXQRPZVPP-UHFFFAOYSA-N
rxn:1:43695:28631,O=C(O)C1CCC(c2cn(CC#Cc3c(F)cc(Br)cc3Br)nn2)N1,CIKZUSSLOMKAGH-UHFFFAOYSA-N
rxn:1:42029:26339,Cc1ccc(-n2cc(C3CC(=O)N(c4c(Br)cnc(Br)c4N)C3)nn2)cc1I,RMQJPXADSKWAMF-UHFFFAOYSA-N
rxn:1:45180:3168,CN1C(=O)C(Cl)=C(n2cc(-c3cc(Br)cc(F)c3O)nn2)C1O,AOLKGEVEQFEHMX-UHFFFAOYSA-N
rxn:1:41994:23126,Cn1cc(C2(c3cn(CC#Cc4ccc(O)nn4)nn3)CC2)c2cccc(Br)c21,IKRALGPBVFMFOL-UHFFFAOYSA-N
rxn:1:41850:38433,NC1(c2cn(CC=Cc3c(Br)cncc3Br)nn2)CCCC1,DVNQBBPULJNFHW-UHFFFAOYSA-N
rxn:1:62688:3302,CC1NCCC1C(=O)Cc1cn(-c2cc(I)cc(I)c2I)nn1,BTVBXDCNGVMXOW-UHFFFAOYSA-N
rxn:1:42667:27487,Nc1cc(Cl)c(C#CCn2cc(C3CC(=O)N(c4nccc(Br)n4)C3)nn2)c(Cl)c1,BUSAZXHJPROYQH-UHFFFAOYSA-N
rxn:1:57878:23749,Nc1c(Cl)cc(CCCn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)cc1Cl,DSAGKHFXKVMNKK-XBXGTLAGSA-N
rxn:1:43689:19829,Cc1cc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)n(Cc2cccc(I)c2)n1,PDLTWXDTJBKFEM-UHFFFAOYSA-N
rxn:1:62688:7794,CCOC(=O)C(F)C(C)(C)c1cn(-c2cc(I)cc(I)c2I)nn1,HNSOIXRSBZSUSV-UHFFFAOYSA-N
rxn:1:48289:2788,COc1c(Cl)cccc1C(O)C(O)Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,XWIFQVIHDCBXAY-UHFFFAOYSA-N
rxn:1:62321:5155,Cc1ccc(C(C)Cc2cn(-c3cnc(Cl)c(Br)c3)nn2)cc1Br,OQLRPOLYHXEAFT-UHFFFAOYSA-N
rxn:1:61292:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2CN(Cc3ccccc3Br)C2)nn1,XIXTYBMFWDZVAE-UHFFFAOYSA-N
rxn:1:44218:14232,Cc1cc(O)ncc1C#CCCn1cc(-c2cccc(I)c2C)nn1,DCZGDDLWEYNGIS-UHFFFAOYSA-N
rxn:1:41994:34070,Oc1ccc(C#CCn2cc(CNc3ncnc4ccc(I)cc34)nn2)nn1,UJWHKHCKLXPDBZ-UHFFFAOYSA-N
rxn:1:43719:2465,CCC(C)(C=O)Cc1cn(-c2ccc(Cl)c(I)c2)nn1,GJUBFUILJIAFLT-UHFFFAOYSA-N
rxn:1:62688:1282,OC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1cn[nH]c1,WAKKZGGDUMVJRR-UHFFFAOYSA-N
rxn:1:40476:5191,CCC(Cc1cn(-c2ccn(C)n2)nn1)c1cc(C)c(C)cc1Cl,JZNYMRSLKMRPGP-UHFFFAOYSA-N
rxn:1:55473:18240,Oc1ccc(Cl)nc1C1CC1Cn1cc(Cn2ncc(C3CC3)c2I)nn1,WFXFCRIUMHBBPG-UHFFFAOYSA-N
rxn:1:62688:576,C[C@]1(C(=O)O)C[C@](O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,NTMAMLVNCVQYMW-OKILXGFUSA-N
rxn:1:42876:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cccc(C(=O)O)c4F)nn3)cc21,UHZCEJGBFBUUBB-UHFFFAOYSA-N
rxn:1:61813:5215,CCOc1c(Cl)cc(Cl)cc1C(C)Cc1cn(-c2ncc(Br)cc2Cl)nn1,QZFGCMOMLJWDSA-UHFFFAOYSA-N
rxn:1:42876:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cccc(C(=O)O)c4F)nn3)cc21,JKVSPGSXRWNBHY-UHFFFAOYSA-N
rxn:1:61827:7102,CC(OCC(=O)O)c1cn(-c2ccc(I)c(Br)c2)nn1,MLYXTPNXTWUSNE-UHFFFAOYSA-N
rxn:1:41994:14232,Cc1c(I)cccc1-c1cn(CC#Cc2ccc(O)nn2)nn1,PCATUVLNVVIMFB-UHFFFAOYSA-N
rxn:1:61592:37726,Oc1c(Cl)cc(Cl)cc1-c1cn([C@@H](CCl)[C@H](O)CCl)nn1,LTTIIVSEBYFPCL-WDEREUQCSA-N
rxn:1:60812:36759,CCOc1cccc(F)c1-c1ccc(-c2cn([C@@H]3CCC[C@H]3OC(=O)Cl)nn2)nc1,CSUNWZQSJBIWQX-QZTJIDSGSA-N
rxn:1:45213:15503,CCCc1nn(Cc2cn(C3=C(Cl)C(=O)N(CCC)C3O)nn2)cc1I,XAWODEVDDQVTAT-UHFFFAOYSA-N
rxn:1:55561:1345,CCc1cc(Br)ccc1C1CC1Cn1cc(C(=O)C2(NC)CCC2)nn1,VLBJSVVTQPZYOX-UHFFFAOYSA-N
rxn:1:52703:38529,Cc1c(Br)cncc1-c1cn(CCC2CC2c2cc(Cl)cc(C=O)c2O)nn1,FJLVOIVINNPMHW-UHFFFAOYSA-N
rxn:1:62588:12227,CCCC(C)(N)c1cn(C2CCCC2I)nn1,VROGTZVPYAEMOU-UHFFFAOYSA-N
rxn:1:64973:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC4CC(=O)N(c5ncc(Br)cc5Br)C4)nn3)cc21,FBERDPXEBCXPHS-UHFFFAOYSA-N
rxn:1:48922:1674,Nc1ccc(C(O)C(O)CCn2cc(-c3ccc(I)o3)nn2)c(Cl)c1Cl,PTAUXAATMRFJAH-UHFFFAOYSA-N
rxn:1:62688:27508,O=C1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CN1c1nccnc1O,UVSVVIXOJKUABQ-UHFFFAOYSA-N
rxn:1:62688:25683,Cc1c(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)cnn1C,FCHLRMWQVDBJMJ-UHFFFAOYSA-N
rxn:1:57080:17760,O=C1Nc2c(I)cc(-c3cn(CCCc4cnc(Cl)nc4)nn3)cc2C1C1CC1,AGNHWQVPXUWPCY-UHFFFAOYSA-N
rxn:1:43373:3145,CCCC(c1cnn[nH]1)n1cc(-c2cc(C)ccc2Br)nn1,IIMBBJCKZYGESX-UHFFFAOYSA-N
rxn:1:47491:31526,Nc1ccc(C(O)C(O)Cn2cc(-c3cc(I)cc(I)c3)nn2)c(F)c1F,OLJYVNSXXIBCKD-UHFFFAOYSA-N
rxn:1:47132:17755,Cc1ccnc(Cl)c1C(O)C(O)Cn1cc(-c2cc(I)c3c(c2)C(C)(C)C(=O)N3)nn1,ZSCQOORWNGPMAS-UHFFFAOYSA-N
rxn:1:60111:28347,CC1CCC(C(N)c2cn(I)nn2)CC1,AOOUJCHKCNWSCH-UHFFFAOYSA-N
rxn:1:41718:37759,Oc1cnc(Cl)cc1-c1cn(-c2cc(Br)ccc2I)nn1,VIJREQIHHFWCQI-UHFFFAOYSA-N
rxn:1:61827:6566,O=C(O)C(F)CCc1cn(-c2ccc(I)c(Br)c2)nn1,FNSQHKLCYKKXHP-UHFFFAOYSA-N
rxn:1:43384:771,ICCC1(CCc2cn(C3CCCc4cccnc43)nn2)N=N1,ATWGLOIAWBKMOG-UHFFFAOYSA-N
rxn:1:62688:26997,N#Cc1cncnc1N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1=O,RXSXIYIAEJUEPH-UHFFFAOYSA-N
rxn:1:56973:27418,O=Cc1c(Cl)nc(N2CC(c3cn(-c4cccc(C5CC5CCl)c4)nn3)CC2=O)nc1Cl,OBWBOAXEFGBMOW-UHFFFAOYSA-N
rxn:1:55442:32362,NC1(c2cn(CC3CC3c3c(Br)cncc3Br)nn2)CC(F)C1,CFPWMOIUNRCJIT-UHFFFAOYSA-N
rxn:1:60111:12150,OC[C@H]1C[C@@H]1c1cn(I)nn1,CMESAKKQUIRFJT-UHNVWZDZSA-N
rxn:1:52345:38284,Cn1nc(-c2cn(CCC3CC3c3cc(Cl)c(O)cc3Cl)nn2)cc1Br,PCTRWVHHILHKOR-UHFFFAOYSA-N
rxn:1:62688:17541,ON=Cc1cc(CC2CCC2)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)n1,LFFAZIPWGUUAKH-UHFFFAOYSA-N
rxn:1:56226:20555,Nc1c(-c2cn(CC3CC3c3ccc(C(=O)O)c(O)c3)nn2)cnc(Cl)c1I,QRJDZQANKVXZCM-UHFFFAOYSA-N
rxn:1:56971:27418,O=Cc1c(Cl)nc(N2CC(c3cn(-c4cccc(C5CC5CBr)c4)nn3)CC2=O)nc1Cl,QJMGNWCHTHUDFT-UHFFFAOYSA-N
rxn:1:47369:18508,CCc1cn(-c2cc(C)ccc2C)nc1-c1cn(CC(O)C(O)c2cc(Cl)c(O)cc2Cl)nn1,NRWORABFGLWOHQ-UHFFFAOYSA-N
rxn:1:60636:1570,Cc1nc(Cl)ccc1-n1cc(COc2c(I)cc(C=NO)cc2I)nn1,XXFZPCIGRHULJU-UHFFFAOYSA-N
rxn:1:55384:1598,C[Si](C)(C)OC(C#N)c1cn(CC2CC2c2cc(N)cc(Cl)c2)nn1,WGHOUDDKNQVUHO-UHFFFAOYSA-N
rxn:1:41718:26396,O=C1CC(c2cn(-c3cc(Br)ccc3I)nn2)CN1c1c(Cl)cncc1I,OLSUPJJJOPNRPB-UHFFFAOYSA-N
rxn:1:45213:17495,CCCN1C(=O)C(Cl)=C(n2cc(Cn3nc(I)cc3C3CCCC3)nn2)C1O,HCCGJIKIZATREO-UHFFFAOYSA-N
rxn:1:52107:880,Cc1ccc(-c2cn(CCC3CC3c3cc(Br)cnc3O)nn2)o1,VHCQXQBXYVLSMN-UHFFFAOYSA-N
rxn:1:40366:2788,C=CCCn1cc(-c2cc(Br)cc(Br)c2O)nn1,UVFJLXLYFUFJMF-UHFFFAOYSA-N
rxn:1:62688:552,COc1c(F)cc(C(=O)O)cc1-c1cn(-c2cc(I)cc(I)c2I)nn1,HMQIWPAJRJLUFS-UHFFFAOYSA-N
rxn:1:61806:38433,CC1(C)OB(c2ccc(Cn3cc(C4(N)CCCC4)nn3)cc2)OC1(C)C,WMPNGORHAKKLDV-UHFFFAOYSA-N
rxn:1:50351:524,Cc1cc(C2C(Cn3cc(-c4ccnc(Cl)c4F)nn3)C2(F)F)c(Cl)cc1N,FYBBSISHPAXUMU-UHFFFAOYSA-N
rxn:1:53079:39921,O=C1OC(=O)c2c1cccc2C1CC1CCn1cc(-c2ccc(I)nn2)nn1,JRSYJLLNSZXOEH-UHFFFAOYSA-N
rxn:1:59939:36322,Cc1ccc(C#N)c(-n2cc(-c3cccc(-c4c[nH]c(=O)cc4C)c3)nn2)c1,AROUXSSPSNMXAU-UHFFFAOYSA-N
rxn:1:49437:9360,O=C(CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O)NCc1cn(C2(CI)CCNCC2)nn1,DDZKBBGLYZBRGD-UHFFFAOYSA-N
rxn:1:62688:16991,Ic1cc(I)c(I)c(-n2cc(-c3c[nH]nc3CC3CCC3)nn2)c1,NJPGWVIRNSKGBL-UHFFFAOYSA-N
rxn:1:41731:38413,CC(C)C(N)c1cn(CC=Cc2cccc(Cl)c2Br)nn1,MMCOSBQELVHZGT-UHFFFAOYSA-N
rxn:1:42187:2922,COc1cccc(CCc2cn(CC#Cc3cnc(Cl)nc3C)nn2)c1,PLYBCYOKPVTESO-UHFFFAOYSA-N
rxn:1:58260:31489,Nc1c(CCCn2cc(-c3cc(Cl)ccc3I)nn2)cccc1C(=O)O,UPJKVCCUVRUDIU-UHFFFAOYSA-N
rxn:1:62688:32213,CC(=O)N1CC(O)(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,WEKFEOHORXOSPC-UHFFFAOYSA-N
rxn:1:62649:23620,CC(CCI)c1cn(-c2cn[nH]c(=O)c2Br)nn1,NCIHURVJRFWNFJ-UHFFFAOYSA-N
rxn:1:41907:4811,CC(C)Cc1nnc([C@@H](N)Cc2cn(-c3ccc(I)cc3Cl)nn2)o1,RLLAAFHQKUPJIN-ZDUSSCGKSA-N
rxn:1:42377:8701,CC1(C)CNC1c1cn(CC#Cc2cc(Cl)c(Cl)cc2Cl)nn1,ISRSNGNPHXSJBS-UHFFFAOYSA-N
rxn:1:53562:23378,C=C(C#N)C(=O)OCc1cn(Cc2ccc(Br)cc2I)nn1,NNRDTZLCJVONAN-UHFFFAOYSA-N
rxn:1:65748:16331,CC(C)Cc1c(-c2cn(CC=Cc3ccc(O)nn3)nn2)cnn1-c1ccc(I)cc1,MLZOADAGROOKTO-UHFFFAOYSA-N
rxn:1:41731:7781,CC(C)[C@@H](N)c1cn(CC=Cc2cccc(Cl)c2Br)nn1,MMCOSBQELVHZGT-OAHLLOKOSA-N
rxn:1:55715:11959,Oc1c(Cl)cc(Cl)cc1C1CC1Cn1cc(C(O)c2ccccc2Br)nn1,XSOYCFFCPPGVST-UHFFFAOYSA-N
rxn:1:65438:31623,OC1(c2cn(Cc3ccc(I)c(Cl)c3)nn2)CC2CC2C1,YRBVCMLWOLLYPQ-UHFFFAOYSA-N
rxn:1:42315:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(CC#Cc3c(Cl)ccnc3Cl)nn2)c1,ZIOUJERWLSUVKW-UHFFFAOYSA-N
rxn:1:62688:3288,CC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)NC(=O)c1cccnc1,ALHYEUYYYUOAGG-UHFFFAOYSA-N
rxn:1:41994:16673,Cc1cc(O)ccc1-n1ncc(-c2cn(CC#Cc3ccc(O)nn3)nn2)c1CC1CC1,TYBFXYFILZYSDJ-UHFFFAOYSA-N
rxn:1:62267:2788,NC1CCCC1Cn1cc(-c2cc(Br)cc(Br)c2O)nn1,IZBSOLLTTGKGFI-UHFFFAOYSA-N
rxn:1:41718:39290,CCC(C)(N)Cc1cn(-c2cc(Br)ccc2I)nn1,HABMZYOPDDBVPG-UHFFFAOYSA-N
rxn:1:48296:12248,Cc1cc(-c2cn(CC(O)C(O)c3cc(Cl)cc(Br)c3O)nn2)c(Cl)cc1F,KUEGGPKRSLDUJX-UHFFFAOYSA-N
rxn:1:41495:1570,Cc1cc(Cl)ccc1-n1cc(COc2c(I)cc(C=NO)cc2I)nn1,BVRBOIQPTWSQFA-UHFFFAOYSA-N
rxn:1:62688:24190,O=CC1(c2cn(-c3cc(I)cc(I)c3I)nn2)CC2(CCOCC2)C1,KUARLHVWZRYVQC-UHFFFAOYSA-N
rxn:1:56956:2763,CC1(C)OB(c2ccc(C3CC3Cn3cc(-c4cc(Cl)cc(Br)c4O)nn3)nc2)OC1(C)C,ISCROJHBBUBXRF-UHFFFAOYSA-N
rxn:1:41709:26931,N#Cc1cnc(N2CC(c3cn(CC=Cc4ccccc4I)nn3)CC2=O)nc1N,VBXFZNAZDMSPIU-UHFFFAOYSA-N
rxn:1:64596:1138,O=C(CCCCl)c1cn(Cc2ccccc2I)nn1,JSZLOCIPKPOHKE-UHFFFAOYSA-N
rxn:1:42353:528,Cc1cc(O)ncc1C#CCn1cc(-c2c(Br)ccc(Cl)c2F)nn1,CTTXSPWRQPPTMZ-UHFFFAOYSA-N
rxn:1:52337:1495,Oc1c(Cl)cc(Cl)cc1C1CC1CCn1cc(-c2cccc(Cl)c2Br)nn1,LBYLBBPNOASQFH-UHFFFAOYSA-N
rxn:1:62688:32077,Ic1cc(I)c(I)c(-n2cc(CCN[C@@]34CCC[C@@H]3C4)nn2)c1,ZPBILNLNIYFLBT-QLJPJBMISA-N
rxn:1:43719:4900,CC(C)C(Br)c1nnc([C@@H](N)Cc2cn(-c3ccc(Cl)c(I)c3)nn2)o1,RJISPIVDJSVFKW-LSLKUGRBSA-N
rxn:1:65438:28631,O=C(O)C1CCC(c2cn(Cc3ccc(I)c(Cl)c3)nn2)N1,NGIRHCGFBMABOS-UHFFFAOYSA-N
rxn:5:181071:226783:223248,COc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1c(OC)cc(F)c(F)c1OC,PJRCBKYVVNFREA-UHFFFAOYSA-N
rxn:5:179756:225577:223456,N#Cc1cc(N2CCCC2)ccc1-c1ccccc1Oc1cccc(-c2ccc(=O)[nH]n2)c1,JTHMCRQMUWVXBD-UHFFFAOYSA-N
rxn:5:197412:226349:223456,COc1cccc2c(-c3cc(F)cc(OC(C)(C)C)c3)cnc(-c3ccc(=O)[nH]n3)c12,GHZPSTOESFQAAG-UHFFFAOYSA-N
rxn:5:195526:227828:228473,CCc1nc(-c2cc([N+](=O)[O-])ccc2F)ccc1-c1cccc(C2CC2)c1C,ZZZFHYFMLALNEY-UHFFFAOYSA-N
rxn:5:196333:223456:227967,O=c1ccc(-c2ccc(-c3cccc(-c4cccnc4C4CCC4)c3)cn2)n[nH]1,DIFAXYMVLPFRJA-UHFFFAOYSA-N
rxn:5:176765:223456:226420,CCOCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c(N2CCCC2)c1,FVXZNRSKGUSKES-UHFFFAOYSA-N
rxn:5:182892:226960:223456,O=c1ccc(C2CCc3cc(-c4ccc(F)c5ccccc45)ccc32)n[nH]1,ZBUYYPYONLVENQ-UHFFFAOYSA-N
rxn:5:194934:227828:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cccc(C2CC2)c1C,BXNYDUXWWWTDKL-UHFFFAOYSA-N
rxn:5:198237:228108:227107,CCc1ncc(C#N)cc1-c1cc(C)c(-c2cc(C)cc(C3CC3)c2F)cn1,WJRAGJYUEZBTMC-UHFFFAOYSA-N
rxn:5:182636:223380:227036,N#Cc1ccc(C2CC2)cc1-c1ccc(-c2ccc3oc(=O)[nH]c3c2)c2occc12,DITGIYGQUPQQJA-UHFFFAOYSA-N
rxn:5:189502:226973:223456,CC1(C)COc2ccc(-c3cc(-c4ccc(C(=O)ON)cc4)cc(-c4ccc(=O)[nH]n4)c3)cc21,WTUUCDAVYAXSBN-UHFFFAOYSA-N
rxn:5:182574:226783:223248,COc1cc(F)c(F)c(OC)c1-c1cc(C)c(C)cc1-c1cnc2[nH]c(=O)ccc2c1,RQWVVQYGHBARMG-UHFFFAOYSA-N
rxn:5:197761:223456:228717,Cc1nn(C2CC2)cc1-c1cc2c(C(C)C)ccc(-c3ccc(=O)[nH]n3)c2cn1,XNUDPFRKOMVAPN-UHFFFAOYSA-N
rxn:5:188409:226191:223456,NOCC#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CCCC2)ccc1F,BLLAXJZJYTUNBK-UHFFFAOYSA-N
rxn:5:182891:228445:223456,O=c1ccc(C2CCc3c(-c4c(F)cccc4C(F)F)cccc32)n[nH]1,XWDHDPPWSXLTPZ-UHFFFAOYSA-N
rxn:5:197410:227988:223456,COc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cccc(C4CC4)c3F)c12,VEHYEMGLDMJIEQ-UHFFFAOYSA-N
rxn:5:194934:226907:228888,C#Cc1nc(-c2cc(C#N)ncc2F)ccc1-c1cccc2c1CCC21CC1,ILRCGZANBOHWJF-UHFFFAOYSA-N
rxn:5:195790:223456:228975,O=c1ccc(-c2cc(C3CC3)c(-c3cnn(C(F)(F)F)c3)cn2)n[nH]1,VUSQKUZUNKLFEJ-UHFFFAOYSA-N
rxn:5:198748:227130:223456,O=c1ccc(-c2cc(-c3ccc(-c4ccoc4)cc3)c3ccncc3c2)n[nH]1,YBUWBHCJHYSHIZ-UHFFFAOYSA-N
rxn:5:182581:226349:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(F)cc(OC(C)(C)C)c1,UQSPHZWECGXUJP-UHFFFAOYSA-N
rxn:5:198634:228254:223456,COc1ccc(-c2ccc3cnc(-c4ccc(=O)[nH]n4)cc3c2)c(C)c1F,NWWLCEBREXOJHC-UHFFFAOYSA-N
rxn:5:198621:223380:227036,N#Cc1ccc(C2CC2)cc1-c1ccnc2c(-c3ccc4oc(=O)[nH]c4c3)cccc12,GABUUQXOJOQZEK-UHFFFAOYSA-N
rxn:5:195923:223456:227193,O=c1ccc(-c2cc(-c3ccc4ncccc4c3F)c(-c3ccco3)cn2)n[nH]1,RXQGCSADDHGXKK-UHFFFAOYSA-N
rxn:5:199076:225851:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(F)cc(-n4ccnc4C)c3)c2c1,ZDZIPZWIMBRNAJ-UHFFFAOYSA-N
rxn:5:181957:228982:223456,C#Cc1ccc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)cc1,HEQPYITUOKNOKP-UHFFFAOYSA-N
rxn:5:199055:229121:223456,Cc1c(F)cncc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,OXYDEXKJYSNUHS-UHFFFAOYSA-N
rxn:5:178711:223456:225514,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c1OCC1(CC1)CO2,XPUKBBUZMQANCE-UHFFFAOYSA-N
rxn:5:191677:225651:223456,CCOc1cc(-c2ccc(=O)[nH]n2)ncc1-c1cc(C)cc(-c2cnn(C)c2)c1,JDQDZARTWJTIGR-UHFFFAOYSA-N
rxn:5:198750:229023:223456,Cc1cc(C)c(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)cn1,NCKULZXZUKRNOM-UHFFFAOYSA-N
rxn:5:196188:227102:223456,CC(C)(C)c1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2C2=NOCC2)c1,MLBKEQUIKMNYES-UHFFFAOYSA-N
rxn:5:198669:228207:223456,O=c1ccc(-c2cc(-c3cc(C4CC4)cnc3F)c3cccnc3c2)n[nH]1,SURJRSMQCXGTST-UHFFFAOYSA-N
rxn:5:182846:223456:226191,O=C1CCc2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(C4CCCC4)ccc3F)c21,HJHLLWYIVWFZGJ-UHFFFAOYSA-N
rxn:5:182341:223456:227206,Cc1c(-c2ccc([C@@H]3COc4c(cccc4-c4ccc(=O)[nH]n4)O3)cc2)ccc2c1COC2=O,LYUPUYVLHDSHMU-DEOSSOPVSA-N
rxn:5:180880:223456:227518,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(OC)c(C#N)c2F)c1,NWANROBOKPIGSU-UHFFFAOYSA-N
rxn:5:194934:227952:223086,C#Cc1nc(-c2cc3[nH]ncc3cc2C(F)(F)F)ccc1-c1cc(C)c(C#N)cc1C,FEKDMVVIZRWPIK-UHFFFAOYSA-N
rxn:5:197566:223456:223216,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc2c(c1)CCC(=O)N2,JTWOPCWNUJJURT-UHFFFAOYSA-N
rxn:3:59820:20211:142033,CONC(=O)c1cc(-n2cc(-c3cc(C(C)C)nn3C(C)C(C)C)nn2)cc(C(F)(F)F)c1,ASXVNEVUDBOYCA-UHFFFAOYSA-N
rxn:3:60338:38940:100210,Cc1cc(OC2COC2)ccc1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CCCC3)nn2)c1,IBRHYPAACLKNGT-UHFFFAOYSA-N
rxn:3:56855:23630:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C(C)n3cc(C)cn3)nn2)c(C(F)(F)F)c1,DCETWLAUZATWDM-UHFFFAOYSA-N
rxn:3:60338:6155:127669,CC1CCCC(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)C(C)(C)C)C1,AGYNNELGFYNICP-UHFFFAOYSA-N
rxn:3:50803:2946:106612,CCn1cncc1-c1cn(-c2ccc(C(=O)NCC3(C)COc4ccccc43)cc2)nn1,WDOXWWIFDWWFNS-UHFFFAOYSA-N
rxn:3:60638:927:118706,CCC(CC)(CNC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1C)c1ccccc1,NVHNYGUGQGFVGL-UHFFFAOYSA-N
rxn:3:59820:20852:142033,CONC(=O)c1cc(-n2cc(-c3cc(C4CCC4)nn3C(C)C3CCC3)nn2)cc(C(F)(F)F)c1,SGBIQZAMYUGXHI-UHFFFAOYSA-N
rxn:3:59820:12104:74040,CCc1cn(-c2cc(C(=O)NC(CC(C)(C)C)c3ccccc3OC)cc(C(F)(F)F)c2)nn1,SYAVEJFBAOAWNT-UHFFFAOYSA-N
rxn:3:50803:6549:131285,CC(NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccc(C2CC2)cc1,KMBMRCJFEFRZOQ-UHFFFAOYSA-N
rxn:3:56855:1984:142033,CONC(=O)c1ccc(C2CC2Cn2cc(-c3ccccc3[Si](C)(C)C)nn2)c(C(F)(F)F)c1,WDQYENYRWBYKLN-UHFFFAOYSA-N
rxn:3:60338:31361:123623,CCC(CC)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C#N)C3)nn2)c1)c1ccccc1C,QBMSRSCIBHFVKR-UHFFFAOYSA-N
rxn:3:60338:12191:105471,COc1ccc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)cc1OC,APHVDABJAJEXIW-RUTXASTPSA-N
rxn:3:59820:16787:142033,CCC(CC)n1ncc(-c2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)c1C,IWRJFZFNZGDZTR-UHFFFAOYSA-N
rxn:3:50803:38559:152824,Cc1c(C2(CNC(=O)c3ccc(-n4cc(Cn5ccnn5)nn4)cc3)CC2)oc2ccccc12,KHEVTJGRNMXUJP-UHFFFAOYSA-N
rxn:3:60338:32082:73472,CC1CC1(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cnn(C)n3)nn2)c1)c1ccccc1,XPCUXFQFDGYMCY-UHFFFAOYSA-N
rxn:3:50803:12191:83420,COc1ccc2cc([C@H](C)NC(=O)c3ccc(-n4cc([C@H]5CCC[C@H]5F)nn4)cc3)ccc2c1,VEXOPSLUYWIVDM-WGXRPPGPSA-N
rxn:3:50803:32416:112949,CC(Cc1cccc2ccoc12)NC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,ZQZYJBQYJXOEEK-UHFFFAOYSA-N
rxn:3:60338:23816:130506,C[C@@H](c1ccc2c(c1NC(=O)c1ccc(C(F)(F)F)c(-n3cc(C4(n5ccnn5)CCC4)nn3)c1)CC2)C1CC1,IMQKSYOQSWOHGP-QGZVFWFLSA-N
rxn:3:43542:3396:113646,CCONC(=O)c1ccc(C#CCn2cc(-c3nccn3C(C)C)nn2)cc1C(F)(F)F,FTMVBXKKESHENE-UHFFFAOYSA-N
rxn:3:43541:2086:88237,CC1(C)C(c2cn(CC#Cc3ccc(C(=O)NOC4CC4)cc3C(F)(F)F)nn2)C1(C)C,BTOKCCVJVMWBET-UHFFFAOYSA-N
rxn:3:59820:2758:98012,CC1(CCNC(=O)c2cc(-n3cc(CC(F)F)nn3)cc(C(F)(F)F)c2)CCCC1,WKUHOYXXLCOCAH-UHFFFAOYSA-N
rxn:3:59820:2582:117838,CC(C)(CCNC(=O)c1cc(-n2cc(C3(CF)CC3)nn2)cc(C(F)(F)F)c1)c1ccc2c(c1)CCO2,ZSJCYCWESLIARG-UHFFFAOYSA-N
rxn:3:60338:14351:125000,Cc1ccccc1CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C34CC(C#N)(C3)C4)nn2)c1)C(C)(C)C,VBOAHIXULCGGED-UHFFFAOYSA-N
rxn:3:50803:12191:114703,CCOc1ccc(C(NC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)C(C)(C)C)cc1,QDNYJDMQLYVXFD-YGHPRADISA-N
rxn:3:50803:23188:93904,Cc1c(NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2)cccc1C(C)C,BOFWXAQKRHHUMD-UHFFFAOYSA-N
rxn:3:60338:12191:140246,CCc1cccc(C(C)CC)c1NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,OOOVPRMRVBQDLI-CLVUSQIQSA-N
rxn:3:49156:38333:104348,COCC(C(=O)NC1(C2COc3ccccc3C2)CC1)n1cc(-c2cccc(F)c2)nn1,XTLRSJXAALHYBX-UHFFFAOYSA-N
rxn:3:50803:32416:140483,CCC(C)(CNC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1)Cc1cc(C)cc(C)c1,WICHDBCCWVRXNV-UHFFFAOYSA-N
rxn:3:60338:14351:120047,CCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C34CC(C#N)(C3)C4)nn2)c1)c1ccc2c(c1)CCO2,SBQLJYTYNBQGAL-JZTCSFJLSA-N
rxn:3:50803:23186:117590,N#C[C@@H]1C[C@@H]1c1cn(-c2ccc(C(=O)NC[C@@H]3CC[C@H]3c3ccccc3)cc2)nn1,WIWNSDBZUCLJQR-LGGPRVQUSA-N
rxn:3:60338:927:112405,COc1ccc([C@@H](C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c2)c(C)c1,CCQMEZUDOHLQOO-QGZVFWFLSA-N
rxn:3:49156:4287:142223,COCC(C(=O)NCC1(C(C)C)CC(F)(F)C1)n1cc(-c2cc(F)cc(F)c2F)nn1,QSUVCHZZMITNJM-UHFFFAOYSA-N
rxn:3:50803:6549:120660,Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-n3cc(CC(C)(C)C#N)nn3)cc1)[C@H](C)C2,XXFOGMGZVLKRNN-HXOBKFHXSA-N
rxn:3:50803:31185:76478,Cc1ccccc1C(C)(C)CNC(=O)c1ccc(-n2cc(-c3ccnc(F)c3F)nn2)cc1,FUIDOMQNECXJSD-UHFFFAOYSA-N
rxn:3:42926:23186:78517,Cc1cc(C)c(C2(C)CC2NC(=O)c2ccc(-c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)o2)cc1C,OIZKBATXDCCVDA-KZKAIPBUSA-N
rxn:3:50803:23188:126202,CC(NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)C1Cc2ccccc21,NDWMHOLZKGIKPV-UHFFFAOYSA-N
rxn:3:60338:31532:123623,CCC(CC)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(F)CCC3)nn2)c1)c1ccccc1C,JVHRYCCKDYBRHG-UHFFFAOYSA-N
rxn:3:59820:39087:122064,CCc1cccc(CC)c1CNC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,VOROTACLPNVSQM-UHFFFAOYSA-N
rxn:3:50803:39496:128699,CCc1cccc(NC(=O)c2ccc(-n3cc(C4CC5CC5C4)nn3)cc2)c1CC,QKBITMPTRCLKJZ-UHFFFAOYSA-N
rxn:3:41420:18596:142033,CONC(=O)c1ccc(C=CCn2cc(-c3nn(CCC#N)cc3C3CCC3)nn2)c(C(F)(F)F)c1,IFCMTYLYFNYENK-UHFFFAOYSA-N
rxn:3:50803:18720:124889,Cc1ccccc1C1(C)CC1NC(=O)c1ccc(-n2cc(-c3ncc(F)c(C)c3F)nn2)cc1,FLUUCNSKSZLWHJ-UHFFFAOYSA-N
rxn:3:50803:12191:72291,CCC(CNC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)c1cc(C)cc(C)c1OC,RVVUIBQCUKVNQE-DGUFBMEBSA-N
rxn:3:60338:927:135466,Cc1cc2c(cc1CNC(=O)c1ccc(C(F)(F)F)c(-n3cc(CCC(C)(C)C#N)nn3)c1)OCCO2,CQCANSPTLFURSQ-UHFFFAOYSA-N
rxn:3:59820:39087:111952,COC1(CNC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)CCCC(C)C1,YWSWPSWCRDRPGN-UHFFFAOYSA-N
rxn:3:47746:12104:102362,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NC[C@@]45CCC[C@@H]4C5)cn(C4CC4)c3c2F)nn1,QJMWFZLOILNAOK-OZAJXLCCSA-N
rxn:3:50803:2582:75584,COc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc(C4(CF)CC4)nn3)cc2)c1,KTWADGJAPHJBOL-UHFFFAOYSA-N
rxn:3:59990:881:84681,Cc1cc(F)cc(-c2cn([C@H](C)CC(=O)NCC3(C4CC4)CC3)nn2)c1,XSZZPKMFFYNGLC-CQSZACIVSA-N
rxn:3:50803:3205:74225,Cc1ccc([C@H](C)NC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)cc1C,GZPCDDDLWMRBPC-KRWDZBQOSA-N
rxn:3:43417:3254:66061,Cc1ccc(-c2cn(C3C=CCC(C(=O)N[C@H](C)C4CC(F)C4)C3)nn2)c2ccccc12,JPOLLSCZXTWUPK-QPCUUSJWSA-N
rxn:3:60338:11968:120982,CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC3)nn2)c1,UCNMJGUQGIYAHL-UYAOXDASSA-N
rxn:3:60582:881:83960,C=CC[C@H](C(=O)N[C@]1(C)C[C@H](c2ccccc2)C1)n1cc(-c2cc(C)cc(F)c2)nn1,LMVZLCFCQAECCH-XRODADMRSA-N
rxn:3:59820:12104:93607,CCc1cn(-c2cc(C(=O)N[C@H](c3ccc(C)c(OC)c3)C3CCC3)cc(C(F)(F)F)c2)nn1,MRBSTLRCYKZWIN-QHCPKHFHSA-N
rxn:3:50803:8716:85242,CC1(C)C2CCC1(CCNC(=O)c1ccc(-n3cc(C4CC4(F)F)nn3)cc1)C2,JQMHHRHVMYLZOZ-UHFFFAOYSA-N
rxn:3:60338:32416:121621,COc1c(C)cc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c2)C2CC2)cc1C,HJWJPZPIDRVOLK-FJOOJYTASA-N
rxn:3:59820:12104:140585,CCc1cn(-c2cc(C(=O)NC3CCCc4cc(C)c(C)cc43)cc(C(F)(F)F)c2)nn1,UCCGPIPVPUXXMI-UHFFFAOYSA-N
rxn:3:59818:12099:166472,CCCc1cn(-c2ccc(F)c(C(=O)Nc3ccc4oc(=O)cc(C)c4c3)c2)nn1,FEIUEPZGQGESRE-UHFFFAOYSA-N
rxn:3:50803:32416:114570,CC1(C#N)CC(c2cn(-c3ccc(C(=O)N[C@H]4CCC[C@@H]4Cc4ccccc4)cc3)nn2)C1,QGAGFUBEZHTKIX-ZREVTNGGSA-N
rxn:3:60338:17608:142033,CONC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cc(C4CC4)n(CCC(C)(C)C)n3)nn2)c1,CNYOTCLXRQFZCD-UHFFFAOYSA-N
rxn:3:50803:6549:106372,CCc1cc(OC)ccc1CCNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1,STSZWDLVZLVKIH-UHFFFAOYSA-N
rxn:3:59818:709:166472,CC=Cc1cn(-c2ccc(F)c(C(=O)Nc3ccc4oc(=O)cc(C)c4c3)c2)nn1,GRDABMHEFDFWBO-UHFFFAOYSA-N
rxn:3:50803:12191:70913,CCc1ccc(C(C)NC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)cc1,HOBZMTZWUDSGAS-APFNHRKESA-N
rxn:3:59820:12104:85900,CCc1cn(-c2cc(C(=O)NCc3coc4c3CCCC4)cc(C(F)(F)F)c2)nn1,WCSLHOYTLQLGEX-UHFFFAOYSA-N
rxn:3:59820:2092:93824,CC(c1cn(-c2cc(C(=O)NC3(C)CCc4ccccc43)cc(C(F)(F)F)c2)nn1)C1CC1,YXJYTKSZCXBOMS-UHFFFAOYSA-N
rxn:3:59818:8781:166472,C=CCc1cn(-c2ccc(F)c(C(=O)Nc3ccc4oc(=O)cc(C)c4c3)c2)nn1,UXWHNRJXXGPHDR-UHFFFAOYSA-N
rxn:3:60338:38940:95698,CC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CCCC4)nn3)c2)OCCc2ccccc21,AMLNSDUUAHMQPH-UHFFFAOYSA-N
rxn:3:42926:2758:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(-c3ccc(-n4cc(CC(F)F)nn4)cc3)o2)CC1,PBYHBADKKVZOBQ-UHFFFAOYSA-N
rxn:3:47746:12104:117104,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCCc4coc5cc(C)ccc45)cn(C4CC4)c3c2F)nn1,UGJQEWORQBXGIR-UHFFFAOYSA-N
rxn:3:50803:39714:134917,COc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)c(C)c1,AROHPWCACDITEA-UHFFFAOYSA-N
rxn:3:59820:11968:123266,O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,VTUFJOWQDGXBAE-GOTSBHOMSA-N
rxn:3:50803:23188:69700,CC(Cc1cccc2c1CCO2)NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1,YOSWILKZCARJAX-UHFFFAOYSA-N
rxn:3:50803:23188:93910,CC(NC(=O)c1ccc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc1)[C@@H]1C[C@H]1c1ccccc1,QMEWWNOIPVXYKV-CNZKWUBKSA-N
rxn:1:57195:771,ClCc1ccccc1CCCn1cc(CCC2(CCI)N=N2)nn1,AKNCRSACTMOFFN-UHFFFAOYSA-N
rxn:1:41718:2080,CCCCC(N)c1cn(-c2cc(Br)ccc2I)nn1,LGXMDEZSPCHQTO-UHFFFAOYSA-N
rxn:1:45314:26396,O=C1CC(c2cn(-c3ccccc3C#CCCBr)nn2)CN1c1c(Cl)cncc1I,WIJDXFRZTLPHNV-UHFFFAOYSA-N
rxn:1:59470:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CCCCc4cccc5c4C(=O)OC5=O)nn3)cc21,BAJVRNVHVXJHER-UHFFFAOYSA-N
rxn:1:47483:529,Nc1cc(Cl)c(C(O)C(O)Cn2cc(-c3c(Cl)ccc(Br)c3F)nn2)cc1Cl,BHZRCANYYOBJRY-UHFFFAOYSA-N
rxn:1:52100:22633,NCc1cnn(-c2ccc(-c3cn(CCC4CC4c4c[nH]c(C(=O)O)c4)nn3)cc2)c1I,WNYDJCRVFOLUOM-UHFFFAOYSA-N
rxn:1:41907:2480,CC1CCCC1(C=O)Cc1cn(-c2ccc(I)cc2Cl)nn1,JJKYJMRVOISCRG-UHFFFAOYSA-N
rxn:1:45437:34314,CN(C(=O)CCc1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1)c1ccccc1Cl,HSCYFNJPTPYIPJ-UHFFFAOYSA-N
rxn:1:60111:25378,COc1cc(Br)cc(Br)c1N1CC(c2cn(I)nn2)CC1=O,QXMMHNTXVVUCJM-UHFFFAOYSA-N
rxn:1:43636:24238,Oc1ccc(C#CCn2cc(-c3cc(Br)ccc3I)nn2)cn1,WPAZWZDPJZKRBB-UHFFFAOYSA-N
rxn:1:53079:7807,O=C1OC(=O)c2c1cccc2C1CC1CCn1cc(-c2cnc(Br)cn2)nn1,TUENQWCCALSVPW-UHFFFAOYSA-N
rxn:1:41711:2395,Cc1ncc(C(=O)O)c(NCc2cn(-c3ccc(I)cc3Br)nn2)n1,LFWSQSOKAPBMKJ-UHFFFAOYSA-N
rxn:1:41718:12182,CCC(CC)(c1cn(-c2cc(Br)ccc2I)nn1)C(F)F,HFNFAELZTWCVND-UHFFFAOYSA-N
rxn:1:41718:27362,O=C1CC(c2cn(-c3cc(Br)ccc3I)nn2)CN1c1cncc(Br)c1Cl,HZFPDSJOWQYOGB-UHFFFAOYSA-N
rxn:1:63434:31526,Cc1c(Br)cnc(Cl)c1N1CC(Cn2cc(-c3cc(I)cc(I)c3)nn2)CC1=O,LEAIZJJRWSBYMF-UHFFFAOYSA-N
rxn:1:62688:27254,O=C(O)c1cccc(N2CC(c3cn(-c4cc(I)cc(I)c4I)nn3)CC2=O)c1O,QTTPFRJBWXBWDX-UHFFFAOYSA-N
rxn:1:45437:37929,CN(Cc1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1)c1ccccc1I,JPQCXXRUUBLVKJ-UHFFFAOYSA-N
rxn:1:44000:3248,N[C@@H](Cc1ccc(-n2cc(-c3c(Br)cncc3Br)nn2)c(I)c1)C(=O)O,PGVIFVWOSIYGKU-LBPRGKRZSA-N
rxn:1:59847:6555,OCC(F)CCCc1cn([C@@H]2CCCCC[C@H]2I)nn1,IOJGWVPEPARGOE-HIDCPEKUSA-N
rxn:1:60332:17157,CCc1nc(-n2cc(-c3ccc(-n4nc(I)cc4CC)cc3)nn2)n[nH]1,AXXWGEVUVGIAQG-UHFFFAOYSA-N
rxn:1:42187:23122,Cc1nc(Cl)ncc1C#CCn1cc(C2(c3cn(C)c4ccc(Br)cc34)CC2)nn1,OJNZHUMAYDUURP-UHFFFAOYSA-N
rxn:1:62688:15012,Nc1cc(=O)[nH]n1-c1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cc1,UPWSFKKWRRERLE-UHFFFAOYSA-N
rxn:1:45213:28556,CCCN1C(=O)C(Cl)=C(n2cc(C(C)(C)CCCOC)nn2)C1O,WSTPAGXSTPBBSV-UHFFFAOYSA-N
rxn:1:43689:17558,Cc1cc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)nn1C(C)C(C)C,XYDBTPXJHPKASG-UHFFFAOYSA-N
rxn:1:51912:39921,Oc1cccc(C2CC2CCn2cc(-c3ccc(I)nn3)nn2)c1Cl,BMYWUQXWZSAMRH-UHFFFAOYSA-N
rxn:1:41718:38438,COCCC(N)Cc1cn(-c2cc(Br)ccc2I)nn1,BMZKFEWENIHDPF-UHFFFAOYSA-N
rxn:1:47369:38759,Cc1cc(C)c(-c2cn(CC(O)C(O)c3cc(Cl)c(O)cc3Cl)nn2)c(C)c1Br,SIKBDKSMXCXXOI-UHFFFAOYSA-N
rxn:1:62688:7828,F[B-](F)(F)COCc1cn(-c2cc(I)cc(I)c2I)nn1,NDWCVOMYPKKFMQ-UHFFFAOYSA-N
rxn:1:45191:23620,CC(CCI)c1cn(C2=C(Cl)C(=O)N(C3CC3)C2O)nn1,WVLKIQZELNACLZ-UHFFFAOYSA-N
rxn:1:47486:8659,COc1ncc(Cl)cc1-c1cn(CC(O)C(O)c2ccc(N)c(Cl)c2Cl)nn1,XXFJRAZFZKIWBI-UHFFFAOYSA-N
rxn:1:62688:5215,CCOc1c(Cl)cc(Cl)cc1C(C)Cc1cn(-c2cc(I)cc(I)c2I)nn1,MYGXSHFUXOTNCF-UHFFFAOYSA-N
rxn:1:49432:5152,CCCC(Cc1cn(C2(CI)CCNC2)nn1)c1ccccc1Br,LSHVHSWPUDHGQG-UHFFFAOYSA-N
rxn:1:59986:35325,O=C(CCl)Nc1cccc(-c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)c1,SBZOXKSOJRELAV-UHFFFAOYSA-N
rxn:1:59607:2995,COc1cccc(C(Cn2cc(-c3c(Cl)cncc3Cl)nn2)=C(F)B2OC(C)(C)C(C)(C)O2)c1,CXCDOGZNCKYQDL-UHFFFAOYSA-N
rxn:1:41723:38928,O=C(Cl)CCCc1cn(-c2ccc(F)cc2I)nn1,JBKRKTARIWKKQV-UHFFFAOYSA-N
rxn:1:45437:39635,CN(Cc1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1)c1ncnc(Cl)c1C=O,JEDAMYKVSMGUCB-UHFFFAOYSA-N
rxn:1:47936:22633,NCc1cnn(-c2ccc(-c3cn(CC(O)C(O)c4cc(Cl)cc(C(=O)O)c4N)nn3)cc2)c1I,RNYVCHNPLLIIDY-UHFFFAOYSA-N
rxn:1:41718:3729,COC(C)C(N)c1cn(-c2cc(Br)ccc2I)nn1,CFVRAPTUJDHCGD-UHFFFAOYSA-N
rxn:1:40179:771,Clc1cncc(Cl)c1C=CCn1cc(CCC2(CCI)N=N2)nn1,CSNKBTMMKFVMPL-UHFFFAOYSA-N
rxn:1:64596:23748,BrCc1cn([C@H]2C[C@H](c3cn(Cc4ccccc4I)nn3)C2)nn1,YAZPEYDGULAZAM-MQMHXKEQSA-N
rxn:1:41994:14014,CC(C)Oc1ccc(Br)cc1-c1cn(CC#Cc2ccc(O)nn2)nn1,HWKJIDXAFCZREB-UHFFFAOYSA-N
rxn:1:52104:23620,CC(CCI)c1cn(CCC2CC2c2nc(Cl)ccc2O)nn1,SCEBINIIELNSCL-UHFFFAOYSA-N
rxn:1:42667:26999,Nc1cc(Cl)c(C#CCn2cc(C3CC(=O)N(c4ncnc(Cl)c4Cl)C3)nn2)c(Cl)c1,GRQROZIKRPWWCM-UHFFFAOYSA-N
rxn:1:53562:1554,O=c1c(Br)cc(Cl)nn1Cc1cn(Cc2ccc(Br)cc2I)nn1,NUVRIAIFSITSGA-UHFFFAOYSA-N
rxn:1:43680:32589,Fc1nc(Br)ccc1-c1cn(CC#Cc2cc(Br)cnc2Cl)nn1,VEKCBHUCKKENNK-UHFFFAOYSA-N
rxn:1:51777:9351,CC(C(=O)NCc1cn(CCC2(C)N=N2)nn1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O,NZHZAIAXLBDXSG-UHFFFAOYSA-N
rxn:1:65609:7280,N[C@@H](c1cn(-c2c(Br)cc(Br)cc2Br)nn1)C1CCC1,QRWIZUMRFKDJRY-GFCCVEGCSA-N
rxn:1:59886:15503,CCCc1nn(Cc2cn(-c3cnc(Br)c(C)c3)nn2)cc1I,CJWHSHLCQHBVNN-UHFFFAOYSA-N
rxn:1:64399:2763,Oc1c(Br)cc(Cl)cc1-c1cn(CC(O)C(F)(F)F)nn1,ZZWKZJKFEOBHAR-UHFFFAOYSA-N
rxn:1:56970:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3ccccc3C3CC3CBr)nn2)c1,ZYDRMZMJSYSDNY-UHFFFAOYSA-N
rxn:1:59122:22633,Cc1cc(O)ncc1CCCCn1cc(-c2ccc(-n3ncc(CN)c3I)cc2)nn1,APEOYWNNOJNYOR-UHFFFAOYSA-N
rxn:1:57329:22719,CC(C)c1nn(-c2cncc(-c3cn(CCCc4c(O)cccc4Br)nn3)c2)c(I)c1Br,VUCOYUBUDDIUDK-UHFFFAOYSA-N
rxn:1:59588:38145,CC1(C)OB(C(F)=C(Cn2cc(-c3cc(I)ccc3Cl)nn2)C(F)(F)F)OC1(C)C,HRZJLLQHTSAWSX-UHFFFAOYSA-N
rxn:1:43642:2788,Oc1c(Br)cc(Br)cc1-c1cn(-c2c(F)cccc2Br)nn1,WZKATTYTYUFREU-UHFFFAOYSA-N
rxn:1:61825:31330,CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)n1cc(-c2cc(Cl)n[nH]c2=O)nn1,ZTIBTBYIXJSKQR-UHFFFAOYSA-N
rxn:1:51538:17157,CCc1cc(I)nn1-c1ccc(-c2cn(CC(=O)Cl)nn2)cc1,RSJOVCADOLXDJV-UHFFFAOYSA-N
rxn:1:62054:22758,O=C(c1nn[nH]c1Cl)n1cc(-c2cncc(-n3nc(C4CCC4)cc3I)c2)nn1,ZWEJKTBFWIFGFW-UHFFFAOYSA-N
rxn:1:59213:22259,CCc1cnoc1-c1cn(CCCCc2cc(Br)cc(Br)c2O)nn1,OQMLDINOGPJFAY-UHFFFAOYSA-N
rxn:1:43073:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CC#Cc4cnc(C(=O)O)c(C)c4)nn3)cc21,GTYKJHDNFAENOF-UHFFFAOYSA-N
rxn:1:55473:18715,Oc1ccc(Cl)nc1C1CC1Cn1cc(Cn2cc(Br)c(C3CCC3)n2)nn1,HXDNHGRJKUGNSM-UHFFFAOYSA-N
rxn:1:62688:8585,NC1CCOC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,HIHGPAIKCZGDQW-UHFFFAOYSA-N
rxn:1:52471:1517,Nc1cc(Cl)c(C2CC2CCn2cc(-c3cccc(I)c3)nn2)cc1Cl,JJENYWCVOHDAIM-UHFFFAOYSA-N
rxn:1:51347:16612,CCCc1c(Br)cnn1-c1ccc(-c2cn(-c3ncccn3)nn2)cc1,SBGYKNUFPPCYEJ-UHFFFAOYSA-N
rxn:1:43699:26400,CCc1cc(Br)ccc1C#CCn1cc(C2CC(=O)N(c3nc(Cl)c(N)c(Cl)n3)C2)nn1,LQGKPTMWCBXGGL-UHFFFAOYSA-N
rxn:1:62688:3315,BrCCNCc1cn(-c2cc(I)cc(I)c2I)nn1,ZOFUKIPZXMCPGG-UHFFFAOYSA-N
rxn:1:41718:12256,NCC1(c2cn(-c3cc(Br)ccc3I)nn2)CCCC1,MUBJDCHOKVAGJW-UHFFFAOYSA-N
rxn:1:43689:31526,Oc1ccc(Br)nc1C#CCn1cc(-c2cc(I)cc(I)c2)nn1,CEORODNTUQVLMJ-UHFFFAOYSA-N
rxn:1:47376:2644,NNc1ccc(C(O)C(O)Cn2cc(-c3cc(Br)ccc3Cl)nn2)cc1F,WDLLWVJCMORMID-UHFFFAOYSA-N
rxn:1:43697:23839,Clc1ccc(I)c(-n2cc(C3NCC4CCC43)nn2)c1,LYORLVUXOSUEGX-UHFFFAOYSA-N
rxn:1:42870:20555,Nc1c(-c2cn(CC#Cc3cc(C(=O)O)ccc3Cl)nn2)cnc(Cl)c1I,HVOKKOZSYDLZQJ-UHFFFAOYSA-N
rxn:1:45437:2826,CC(C)OCC(C)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,WWCXPZQGBULIHO-UHFFFAOYSA-N
rxn:1:52138:2788,Cc1cnc(O)c(C2CC2CCn2cc(-c3cc(Br)cc(Br)c3O)nn2)c1,FTYFFUKPHRRGOV-UHFFFAOYSA-N
rxn:1:62688:17539,ON=Cc1cc(C2CC2)n(Cc2cn(-c3cc(I)cc(I)c3I)nn2)n1,QYZSDMLLVVGDSP-UHFFFAOYSA-N
rxn:1:62688:2244,O=C(CCc1cn(-c2cc(I)cc(I)c2I)nn1)C1CCNC1,QDWBPFIBYCSUKP-UHFFFAOYSA-N
rxn:1:49390:6345,CC1(C)CCCC(OC(=O)Cl)(c2cn(-c3cc(Br)ccc3C#N)nn2)C1,JQPVRBYSEUQOJA-UHFFFAOYSA-N
rxn:1:45749:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC=Cc4cnc(O)c(Cl)c4)nn3)cc21,TWVHCUKWYJRELV-UHFFFAOYSA-N
rxn:1:48364:2788,Oc1c(Br)cc(Br)cc1-c1cn(CC(O)C(O)c2cc(I)c[nH]2)nn1,JABQXDIPDVWDMF-UHFFFAOYSA-N
rxn:1:47805:17767,CCCC1C(=O)Nc2c(I)cc(-c3cn(CC(O)C(O)c4cc(C(=O)O)cnc4Cl)nn3)cc21,KLVNZWVHZKGZEI-UHFFFAOYSA-N
rxn:1:45657:3560,O=C(O)c1cc(Cl)cc(I)c1OCc1cn(Cc2cc3c(I)cccc3nc2Cl)nn1,JQLZHVMRTJWHGH-UHFFFAOYSA-N
rxn:1:43689:17614,CCC(C)n1nc(-c2cn(CC#Cc3nc(Br)ccc3O)nn2)cc1C1CC1,UPBVPBJTTUWIRS-UHFFFAOYSA-N
rxn:1:59968:1378,CC(O)(c1ccc(Br)cc1)c1cn(C2=C(Br)C(=O)OC2)nn1,QJRIPHDRIBHBKH-UHFFFAOYSA-N
rxn:1:39929:2768,Cc1ccc(Br)cc1Cc1cn(CC=Cc2c(C)n[nH]c2N)nn1,NMEZZKYATRWYMM-UHFFFAOYSA-N
rxn:1:62688:6405,N#Cc1ncc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cn1,UXVCMFXSPQQJJO-UHFFFAOYSA-N
rxn:1:53021:22679,Cc1nn(-c2cncc(-c3cn(CCC4CC4c4cc(F)cc(C(=O)O)c4N)nn3)c2)c(I)c1Br,RJIKAAYCTZZGKE-UHFFFAOYSA-N
rxn:1:60111:32513,Brc1c(Br)c(Br)c2c(nc(Br)n2Cc2cn(I)nn2)c1Br,IHSSXRZMQDPPMH-UHFFFAOYSA-N
rxn:1:65609:30401,Cc1c(-c2cn(-c3c(Br)cc(Br)cc3Br)nn2)cnn1CC(=O)O,YBAJSHREOYPROJ-UHFFFAOYSA-N
rxn:1:53562:7307,NCC(Cc1cn(Cc2ccc(Br)cc2I)nn1)C1CC1,UAIUYTJTVXIGNA-UHFFFAOYSA-N
rxn:1:62688:2329,O=C(O)c1ccnc(NCc2cn(-c3cc(I)cc(I)c3I)nn2)c1,KTHHBZKAERYURW-UHFFFAOYSA-N
rxn:1:41681:39833,NC(c1cccc(Br)c1)c1cn(CC=Cc2cc(Cl)cc(Cl)c2O)nn1,PYBPKKZRHZYZND-UHFFFAOYSA-N
rxn:1:62688:25760,Cc1cc(C)n2nc(N3CC(c4cn(-c5cc(I)cc(I)c5I)nn4)CC3=O)nc2n1,HQXHJFFYEXVKJW-UHFFFAOYSA-N
rxn:1:61592:13654,Cc1ccc(Br)c(NC(=O)c2ccc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)cc2)c1,PJUNLJABWWHHQN-RBUKOAKNSA-N
rxn:1:53850:23782,Oc1ccc(Br)nc1C1C(CCn2cc(C3(n4cc(Br)cn4)CCC3)nn2)C1(F)F,CMMJCRFDZSVSHT-UHFFFAOYSA-N
rxn:1:60332:18217,CCc1nc(-n2cc(-c3ccc(-n4ncc(C(C)C)c4I)cc3)nn2)n[nH]1,XXRJKZMUKPOGFD-UHFFFAOYSA-N
rxn:1:57084:17752,CCC1C(=O)Nc2c(I)cc(-c3cn(CCCc4ccc(Cl)nn4)nn3)cc21,HUBHMDJTBLEBBF-UHFFFAOYSA-N
rxn:1:44640:28579,O=c1oc2cc(O)c(Cl)cc2cc1-n1cc(C2(c3ccccc3Br)CCC2)nn1,DMQZIRTWSGLZBH-UHFFFAOYSA-N
rxn:1:56226:31526,O=C(O)c1ccc(C2CC2Cn2cc(-c3cc(I)cc(I)c3)nn2)cc1O,AHEDXRUSDLCLHZ-UHFFFAOYSA-N
rxn:1:56114:20555,Nc1c(-c2cn(CC3CC3c3ccc(C(=O)O)cc3F)nn2)cnc(Cl)c1I,KZUSMRCDXUAEAP-UHFFFAOYSA-N
rxn:1:62688:6338,CC1(C)NC(=O)OC1c1cn(-c2cc(I)cc(I)c2I)nn1,BSZJGTNFTCYKIX-UHFFFAOYSA-N
rxn:1:62070:3947,Cc1nc(Cl)nc(N)c1-c1cn([C@@H](C)c2ccc(Br)cc2F)nn1,LTZOQIOVMPFTCN-QMMMGPOBSA-N
rxn:1:62688:6185,CC(C)(CCc1cn(-c2cc(I)cc(I)c2I)nn1)C(=O)O,AEKLMJDGRJEJBW-UHFFFAOYSA-N
rxn:1:57271:25904,Cc1nc(N2CC(c3cn(CCCc4c(Cl)cccc4Br)nn3)CC2=O)nc(Cl)c1Br,VOTVPTSLYGGGHM-UHFFFAOYSA-N
rxn:1:62588:6288,CC(C)(C)c1cnnn1Cc1cn(C2CCCC2I)nn1,XWVJTOJPMFUUBY-UHFFFAOYSA-N
rxn:1:43719:5572,Clc1ccc(-n2cc(C3(Oc4ccccc4I)CCCC3)nn2)cc1I,CUMKLEDOIFLOQG-UHFFFAOYSA-N
rxn:1:59081:817,N#Cc1ccc(-c2cn(CCCCc3c(Br)cncc3Br)nn2)c(Cl)c1,CQTWFYXQSQFONT-UHFFFAOYSA-N
rxn:1:41718:2105,CC1(C(=O)c2cn(-c3cc(Br)ccc3I)nn2)CCCC1N,NWTLVJPLDUWICL-UHFFFAOYSA-N
rxn:1:62054:17309,CC(C)c1cc(-c2cn(C(=O)c3nn[nH]c3Cl)nn2)nn1-c1ccc(Cl)cc1Br,MDWOXGCPPFNSPD-UHFFFAOYSA-N
rxn:1:62688:5190,CCCC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)c1cc(Cl)ccc1Cl,ZIYXKKILIFBQRD-UHFFFAOYSA-N
rxn:1:42187:2812,Cc1nc(Cl)ncc1C#CCn1cc(Cc2cccc(Br)n2)nn1,JKONDCJYDJAWHS-UHFFFAOYSA-N
rxn:1:52104:30847,Oc1ccc(Cl)nc1C1CC1CCn1cc(C[n+]2cc(Br)cc(Br)c2)nn1,IPANSTGYLKOKBS-UHFFFAOYSA-O
rxn:1:55211:31313,O=c1ccc(-c2cn(CC3CC3c3cc(Br)ccc3F)nn2)n[nH]1,LHBXCWCFBFCUGW-UHFFFAOYSA-N
rxn:1:43688:19095,Oc1ccc(Cl)nc1C#CCn1cc(-c2ccnn2Cc2c(F)cccc2I)nn1,OSNWXHOKFMUBAI-UHFFFAOYSA-N
rxn:1:43689:19095,Oc1ccc(Br)nc1C#CCn1cc(-c2ccnn2Cc2c(F)cccc2I)nn1,ZUUGLANYZCKREK-UHFFFAOYSA-N
rxn:1:41539:3500,Nc1nnnn1Cc1cn(CC=Cc2cc(Br)ccc2Br)nn1,LKPDWMSHERQKHL-UHFFFAOYSA-N
rxn:1:42029:25889,Cc1ccc(-n2cc(C3CC(=O)N(c4c(C)n[nH]c4N)C3)nn2)cc1I,JFPFWZFWWLRZLK-UHFFFAOYSA-N
rxn:4:196240:223024,CCCNC(=O)c1cc(-c2cc(Cl)c(C3CCC3)cn2)ccc1F,SXULZCYQPLMZSP-UHFFFAOYSA-N
rxn:4:211642:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3[nH]nc(Cl)c3cc2F)c1F,RZFPCHUOAYGILT-UHFFFAOYSA-N
rxn:4:190737:225762,COc1cc2c(cc1-c1cc(Cl)c(F)c(OCC(C)C)c1)oc(=O)n2CC1CC1,WEPQDOJYSVSLMF-UHFFFAOYSA-N
rxn:4:217331:227550,CCOc1ccc(-c2cc3[nH]cc([N+](=O)[O-])c3cn2)c(F)c1Cl,FUYRDNFKAIDNMU-UHFFFAOYSA-N
rxn:4:196882:227262,CCCOc1cccc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c1Cl,LOZLUABTZRTFPE-UHFFFAOYSA-N
rxn:4:208069:224833,N#Cc1ccc(F)c(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)n1,VZHZOFGUGIKNNC-UHFFFAOYSA-N
rxn:4:195495:224833,Cc1c(F)c(F)c(F)c(C#N)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,WAIPYHYYQHUZMW-UHFFFAOYSA-N
rxn:4:217361:227550,CCOc1ccc(-c2n[nH]c3cc([N+](=O)[O-])cc(Cl)c23)c(F)c1Cl,FXCCCUKSKLEFME-UHFFFAOYSA-N
rxn:4:181848:228206,CN(C)c1cc(F)cc(-c2cccc([Si](C)(C)C)c2Cl)c1,YWILLHTWZVERIK-UHFFFAOYSA-N
rxn:4:197388:228014,CCn1c(=O)oc2ccc(-c3cccc(C4CC4)c3Cl)cc21,CQJBFJGHRKAREU-UHFFFAOYSA-N
rxn:4:194297:228015,O=[N+]([O-])CC1=Cc2ccc(-c3cccc(Cl)c3C3CC3)cc2CC1,NTQKDTRCZBSVHE-UHFFFAOYSA-N
rxn:4:190601:225762,COc1cc2c(cc1-c1cc(Cl)c(F)c(OCC(C)C)c1)oc(=O)n2CC(F)F,NUADYUJXWDRVAM-UHFFFAOYSA-N
rxn:4:220594:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(-n3cnnn3)c2)cc(F)c1F,OQAQCWHBUDJBIZ-UHFFFAOYSA-N
rxn:4:211513:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cn3ccnc3cc2Cl)c1Cl,GFTZJDKOXXEVOZ-UHFFFAOYSA-N
rxn:4:178862:224302,CC(=O)Oc1c(F)cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc1Cl,MGTGPCPZQHMXJV-UHFFFAOYSA-N
rxn:4:204956:222620,COc1ccc(CNc2ccc(-c3ccc4oc5c(c(=O)c4c3)C(c3ccc(C(C)(C)C)cc3)N(c3cc(C)on3)C5=O)cc2)cc1,HCPOWPUICXJOCN-UHFFFAOYSA-N
rxn:4:194171:223917,CN(C(=O)c1cc(F)cc(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)c1)C1CCCCC1,YURCPBFZFQARGY-UHFFFAOYSA-N
rxn:4:194997:224833,N#Cc1ccc(F)c(Cl)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,NBSLPMYICGHGJY-UHFFFAOYSA-N
rxn:4:185743:229276,O=[N+]([O-])c1cc(F)cc(-c2cnc(Cl)cn2)c1OCC(F)(F)F,ODXGJGQTSBRSGK-UHFFFAOYSA-N
rxn:4:218439:228167,CCOc1cc(Cl)ccc1-c1c(C)[nH]c2c(Cl)ncnc12,GTCWAWKGHODZJN-UHFFFAOYSA-N
rxn:4:214963:227991,CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3C3CC3)cnn2c1Cl,ZQWATGFDVNOREQ-UHFFFAOYSA-N
rxn:4:188159:226337,N#Cc1cc(C2CC2)cc(-c2cc(F)cc([N+](=O)[O-])c2OC(F)F)c1Cl,SYPBMORREHMHJF-UHFFFAOYSA-N
rxn:4:194271:223043,O=C(NC1CC1)c1ccc(-c2ccc3c(c2Cl)CCN3CC(F)F)cc1Cl,QUWZLBIVYBUSOG-UHFFFAOYSA-N
rxn:4:215473:227719,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(Cl)c(OC(F)F)c1,FUDQPBKSMHTCLM-UHFFFAOYSA-N
rxn:4:218220:226352,Cc1cc(-c2cc3[nH]n[n+]([O-])c3cc2F)c(Cl)cc1OC(C)C,IOWYTCIUZTVHDQ-UHFFFAOYSA-N
rxn:4:190603:225762,COc1cc2c(cc1-c1cc(Cl)c(F)c(OCC(C)C)c1)oc(=O)n2CC(F)(F)F,WFBPDWLTAJVCLA-UHFFFAOYSA-N
rxn:4:220846:225714,CCOCCOc1ccc(-c2ncnc3c([N+](=O)[O-])c[nH]c23)cc1Cl,BLCBWILGCDHHAI-UHFFFAOYSA-N
rxn:4:191673:224302,COCc1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cn1,IMLNOEIPXBRATM-UHFFFAOYSA-N
rxn:4:195790:226134,Cc1c(-c2cc(C3CC3)c(Cl)cn2)cc(C#N)cc1C1CC1,IIJCXJDPNQEZLT-UHFFFAOYSA-N
rxn:4:216396:223282,O=[N+]([O-])c1cnc(-c2cc(F)c(Cl)c3[nH]ncc23)cn1,ILHMQRNFUITTFN-UHFFFAOYSA-N
rxn:4:194297:224988,O=[N+]([O-])CC1=Cc2ccc(-c3ccc(C4CC4)cc3-n3ccnc3)cc2CC1,BHZAAUIMILGDKM-UHFFFAOYSA-N
rxn:4:214406:227022,CCOC(=O)c1n[nH]c(-c2ccc(CN3CCC3)cc2)n1,BUZLNUZOFLVQIF-UHFFFAOYSA-N
rxn:4:217361:223282,O=[N+]([O-])c1cc(Cl)c2c(-c3cc(F)c(Cl)c4[nH]ncc34)n[nH]c2c1,LKIKAGGRRFUSRC-UHFFFAOYSA-N
rxn:4:215997:226043,COC(=O)c1cnc2c(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])c[nH]n12,ABOKHUXBGJMVDE-UHFFFAOYSA-N
rxn:5:176754:223456:227115,CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)c(C2CC2)cc1F,HXEVWLJOTRPVRA-UHFFFAOYSA-N
rxn:5:182638:226676:228757,COc1cnc(C)cc1-c1cc(-c2ccc(-n3cccn3)cc2F)c2occc2c1,YWTZBCAHYIQNMU-UHFFFAOYSA-N
rxn:5:198748:223235:223456,O=c1ccc(-c2cc(-c3ccc(-c4cn[nH]c4)cc3)c3ccncc3c2)n[nH]1,ZVNXTRDKUUMNGH-UHFFFAOYSA-N
rxn:5:194934:228507:226044,C#Cc1nc(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)ccc1-c1cccc(CCC)c1,LQADEZGVTPHDCV-UHFFFAOYSA-N
rxn:5:198750:225988:223456,O=c1ccc(-c2cccc3cc(-c4c(F)cc(C5OCCO5)cc4F)cnc23)n[nH]1,OTHFMPDVTROELG-UHFFFAOYSA-N
rxn:5:198649:223456:227034,N#Cc1cccc(C2CC2)c1-c1ccc2nc(-c3ccc(=O)[nH]n3)ccc2c1,ILLDJUMBEYMFOI-UHFFFAOYSA-N
rxn:5:182843:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc3c(c(-c4ccc(=O)[nH]n4)c2)CCC3=O)c1F,MOJNMCLQSBTHKG-UHFFFAOYSA-N
rxn:5:179756:226149:223456,COc1ccc(-c2ccccc2Oc2cccc(-c3ccc(=O)[nH]n3)c2)cc1C(C)(C)C,ZMUMMCIILZPJKN-UHFFFAOYSA-N
rxn:5:195961:227130:223456,O=c1ccc(-c2ccc(-c3cnco3)c(-c3ccc(-c4ccoc4)cc3)c2)n[nH]1,ZAAZOCYXHKMLJU-UHFFFAOYSA-N
rxn:5:198122:223456:228258,COc1c(F)ccc(C)c1-c1ccc(-c2ccc(=O)[nH]n2)nc1,SEDSPMKPFRKUHC-UHFFFAOYSA-N
rxn:5:195464:227988:223369,Cc1cc(-c2cc(F)c3cn[nH]c3c2)c(C#N)c(-c2cccc(C3CC3)c2F)c1,AUVDFNZNTREVCY-UHFFFAOYSA-N
rxn:5:194942:223248:228711,Cc1cnc(C#N)c(-c2ccc(C#N)cc2-c2cnc3[nH]c(=O)ccc3c2)c1,NDXWDORGKFQBEH-UHFFFAOYSA-N
rxn:5:194941:223456:227985,CC(C)c1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C#N)ccc1F,KGUXVLOQIHBDAG-UHFFFAOYSA-N
rxn:5:197566:223456:223206,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc2ccc(C#N)cc2[nH]1,ZARNBSISYDBOPG-UHFFFAOYSA-N
rxn:5:198745:223456:227107,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3cccnc23)c(F)c(C2CC2)c1,DMTCVKVEEHEFAT-UHFFFAOYSA-N
rxn:5:180880:226973:223456,C#Cc1cc(-c2ccc3c(c2)C(C)(C)CO3)cc(-c2ccc(=O)[nH]n2)c1,DCTCMYTZTQYTSG-UHFFFAOYSA-N
rxn:5:198230:227447:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)ncc1-c1c(F)ccc(C2CC2)c1F,DLZOROYBZPBWBM-UHFFFAOYSA-N
rxn:5:198425:226133:223456,Cc1c(C#N)cc(C2CC2)cc1-c1cc(-c2ccc(=O)[nH]n2)cc2cnoc12,QSFAOSYCZDFACF-UHFFFAOYSA-N
rxn:5:180142:227284:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2cc(C#N)ncc2C2CC2)c1,ABOSRQIBNBZXJR-UHFFFAOYSA-N
rxn:5:195526:227821:227779,CCc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)cc(C)c1CC,XBQNDNDHHFGEQT-UHFFFAOYSA-N
rxn:5:196765:228527:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cccc2c1OCC2,MVLCNQALICUKDR-UHFFFAOYSA-N
rxn:5:181411:225678:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3ccnc(-c4cccc(F)c4)c3)c2)n[nH]1,ZJHQAISHZIUBIQ-UHFFFAOYSA-N
rxn:5:181409:223380:227036,N#Cc1ccc(C2CC2)cc1-c1cc(-c2ccc3oc(=O)[nH]c3c2)ccc1C1CC1,HKNBTXXVYIEXIX-UHFFFAOYSA-N
rxn:5:180876:223456:227402,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)nc(C(C)(C)C)c1,DLURILLBLAWSGS-UHFFFAOYSA-N
rxn:5:181957:223438:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cn[nH]c2C(F)(F)F)cc1,IKQGNROLNSBRKD-UHFFFAOYSA-N
rxn:5:194934:227670:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(C(C)(F)F)c1,FYRUTYZQGAFODY-UHFFFAOYSA-N
rxn:5:198230:227107:223375,Cc1cc(-c2cnc(-c3cc(F)cc4[nH]ncc34)cc2C)c(F)c(C2CC2)c1,MMHZHYKPZIWPBK-UHFFFAOYSA-N
rxn:5:180876:223459:227973,C#Cc1ccc(-c2[nH]ncc2C)cc1-c1cc(C)c(OC)c(C)c1,LPBRZVNYDKOQAP-UHFFFAOYSA-N
rxn:5:198435:225816:223248,O=c1ccc2cc(-c3cc(-c4cc(C5CC5)ccc4C(F)(F)F)c4cnoc4c3)cnc2[nH]1,ZKAIBIHGZOLQHB-UHFFFAOYSA-N
rxn:5:194936:223456:227962,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)nc(C2CC2)c1,ZSHSOEMFCNPUDX-UHFFFAOYSA-N
rxn:5:183190:225603:223456,CC1(C)Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2cccc(C3(C#N)CCC3)c2F)C1=O,JSJHYJGFEFYXLP-UHFFFAOYSA-N
rxn:5:179709:226136:223456,Cc1cc(C#N)c(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CCC2)cc1C1CC1,QMXLWXZTUHLLBI-UHFFFAOYSA-N
rxn:5:194934:228733:227525,C#Cc1nc(-c2cc(C(F)F)ncc2CC)ccc1-c1cnc(C)cc1OC,UTLFSKLEGQGQLI-UHFFFAOYSA-N
rxn:5:181276:223456:228944,CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc(F)c1F,CAYVXDGZASFGKN-UHFFFAOYSA-N
rxn:5:198686:223456:226439,O=c1ccc(-c2cc(-c3ccc(-n4cccc4)cc3F)c3cccnc3c2)n[nH]1,RTCJHFXGQVKYPZ-UHFFFAOYSA-N
rxn:5:188721:227074:223456,CCOc1c(C)cc(C)cc1-c1cnc(-c2ccc(=O)[nH]n2)c(OCC2CC2)c1,XGBBRZZTNMKYLK-UHFFFAOYSA-N
rxn:5:178616:226676:227397,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2ccnc(-c3ccco3)c2)o1,ZNLAGVUYFPQDIF-UHFFFAOYSA-N
rxn:5:194934:227156:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2c(C)nn(C)c12,NXZOTDBYEFLQGO-UHFFFAOYSA-N
rxn:5:181957:228753:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cccc(F)c2C#N)cc1,LOLFZQKHGCCHNQ-UHFFFAOYSA-N
rxn:5:196764:228234:223456,Cc1cc(-c2c(C3CC3)ccnc2F)ccc1-c1ccnc(-c2ccc(=O)[nH]n2)c1,HYAPCAKQJBBWNW-UHFFFAOYSA-N
rxn:5:176994:223456:227328,CC(C)Oc1cc(F)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2OCC2CC2)c1,HZFHZVOCTWTWDN-UHFFFAOYSA-N
rxn:5:180146:225944:223456,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3c(F)cc(F)c(OC(C)C)c3F)c2)cc1,SANLERWYVCWVPO-UHFFFAOYSA-N
rxn:5:195612:223233:227115,Cc1cc(-c2c(C)cc(-c3ccc(-c4ccn[nH]4)cc3)cc2[N+](=O)[O-])c(F)cc1C1CC1,DTCMRBMGOAFFHL-UHFFFAOYSA-N
rxn:5:198670:228796:223324,COc1ccc(F)c(-c2cncc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)c1,RTGXFDGXUFFQQQ-UHFFFAOYSA-N
rxn:5:182891:223456:226141,O=c1ccc(-c2cccc3c2CCC3c2ccccc2OC2CCCC2)n[nH]1,FANHTBGUOWNACK-UHFFFAOYSA-N
rxn:5:198418:223456:226907,O=c1ccc(-c2cccc3c(-c4cccc5c4CCC54CC4)noc23)n[nH]1,UKPBDHIPGRVRHA-UHFFFAOYSA-N
rxn:5:195464:223459:227835,Cc1cc(-c2ccc(C)c(C3CC3)c2)c(C#N)c(-c2[nH]ncc2C)c1,QJRSQHKQALKVES-UHFFFAOYSA-N
rxn:5:189502:223456:225944,CC(C)Oc1c(F)cc(F)c(-c2cc(-c3ccc(C(=O)ON)cc3)cc(-c3ccc(=O)[nH]n3)c2)c1F,NJUCFAZHNXDQHI-UHFFFAOYSA-N
rxn:5:182895:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)c1F,UFFOWJMVDZKSPF-UHFFFAOYSA-N
rxn:5:198747:228529:223456,O=c1ccc(-c2cnc3ccc(-c4ccc5c(c4)CCO5)cc3c2)n[nH]1,FRELVMZWFBQDNB-UHFFFAOYSA-N
rxn:5:199074:227108:223456,Cc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cc(C4CCC4)ccc3F)c12,BRJWTQRUULANJT-UHFFFAOYSA-N
rxn:5:198122:223086:226134,Cc1c(-c2ccc(-c3cc4[nH]ncc4cc3C(F)(F)F)nc2)cc(C#N)cc1C1CC1,NSMCEYZISVKDSP-UHFFFAOYSA-N
rxn:5:180874:225932:223456,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N(C)C)c(C(F)(F)F)c1,YFAGQNJFEJDCLT-UHFFFAOYSA-N
rxn:5:183189:225603:223456,CC1(C)OCc2cc(-c3ccc(=O)[nH]n3)cc(-c3cccc(C4(C#N)CCC4)c3F)c2O1,OYBASBWPJAIMEM-UHFFFAOYSA-N
rxn:5:180876:223456:225939,C#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C(F)(F)F)c(C(C)C)c1,BVOOAEIFXUYFIJ-UHFFFAOYSA-N
rxn:5:195923:223456:227844,O=c1ccc(-c2cc(-c3ccc4ncccc4c3)c(-c3ccco3)cn2)n[nH]1,XYUSLHLEZWSITQ-UHFFFAOYSA-N
rxn:5:196765:223404:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cccc2[nH]ncc12,TWAJDAXHMCRCSC-UHFFFAOYSA-N
rxn:5:181957:223456:228722,Cc1ccc(-c2cncc(C#N)c2C)cc1-c1ccc(-c2ccc(=O)[nH]n2)cc1,BCSYCFVYUNDKIF-UHFFFAOYSA-N
rxn:5:180413:223456:223230,CC(=O)Nc1ccc(-c2cc(C)c(C(=O)c3ccc(-c4ccc(=O)[nH]n4)cc3)cc2C)c(C)c1,VGIABOGBCFJBIZ-UHFFFAOYSA-N
rxn:5:197919:226676:228757,COc1cnc(C)cc1-c1cccc(N2Cc3cc(-c4ccc(-n5cccn5)cc4F)ccc3OCC2=O)c1,DWYYQQYCWZZWLL-UHFFFAOYSA-N
rxn:5:182432:228359:228454,COc1cc(-c2occc2-c2cnn(-c3ccco3)c2)c(OC)nn1,UGIQIUZFGDOZSB-UHFFFAOYSA-N
rxn:5:198413:223311:229332,c1cc(-c2ccc3c(-c4ccoc4)noc3c2)cc(C2CNC2)c1,JSCZOHUFHXKIML-UHFFFAOYSA-N
rxn:5:180882:223217:223324,C#Cc1cc(-c2ccc3c(=O)[nH]ccc3c2)ccc1-c1cc(C)c2cn[nH]c2c1,XONYHQGPXBVWIK-UHFFFAOYSA-N
rxn:5:197565:223233:228757,CCc1cc2cc(-c3ccc(-c4ccn[nH]4)cc3)ccc2nc1-c1cc(C)ncc1OC,HYRZMNMWISDBDH-UHFFFAOYSA-N
rxn:5:183061:225978:223456,CC1Cc2c(cc(-c3ccc(=O)[nH]n3)cc2-c2ccc(N3CCOCC3)nc2F)C1=O,GCCFHTFKYCMFMB-UHFFFAOYSA-N
rxn:5:195524:227978:223456,CCc1cc(-c2cc(C(C)C)ccc2F)cnc1-c1ccc(=O)[nH]n1,RJTLWZAUZCWSKD-UHFFFAOYSA-N
rxn:5:181957:228911:223456,COc1ccc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)c(F)n1,JHJYTZRCJXBLBS-UHFFFAOYSA-N
rxn:5:195923:223456:228412,COc1cc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2ccco2)c(F)cc1F,ZGAMHLFNOPXNLE-UHFFFAOYSA-N
rxn:5:182842:225418:223456,CCOc1ccc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CCC4=O)ccc2c1,FYOZNKFCYJZTBS-UHFFFAOYSA-N
rxn:5:181957:227206:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc3c(c2C)COC3=O)cc1,LCYJIUWFZSTVFT-UHFFFAOYSA-N
rxn:5:181957:229256:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2c(C)noc2C)cc1,SPWXXUKCHSKSPH-UHFFFAOYSA-N
rxn:5:178616:226676:225648,COC(=O)c1cc(-c2ccc(-n3cccn3)cc2F)c(-c2cnc(-c3ccc(C)cc3)nc2)o1,NZTLOBVJOBXXTG-UHFFFAOYSA-N
rxn:5:198237:228576:227107,Cc1cc(-c2cnc(-c3cc(C#N)ccc3C)cc2C)c(F)c(C2CC2)c1,OPIWQBXBCKEBFY-UHFFFAOYSA-N
rxn:5:194934:226134:228719,C#Cc1nc(-c2cc(C#N)ncc2C)ccc1-c1cc(C#N)cc(C2CC2)c1C,XBVQGZIALXMTMW-UHFFFAOYSA-N
rxn:5:178711:223456:229042,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C)c1F,VWJANYSCZUCLJL-UHFFFAOYSA-N
rxn:5:193333:223233:228757,COc1cnc(C)cc1-c1cc(CN2CCOCC2)ccc1-c1ccc(-c2ccn[nH]2)cc1,WJPKMJUAAUKPRW-UHFFFAOYSA-N
rxn:5:198230:227117:228110,CCc1cnc(C#N)cc1-c1cc(C)c(-c2cc(C3CC3)cc(C)c2F)cn1,WCNSLMPFVKMYSD-UHFFFAOYSA-N
rxn:5:183190:225655:223456,CC1CCN(c2cncc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CC(C)(C)C4=O)c2)CC1,AGZVHEZKHZZZOX-UHFFFAOYSA-N
rxn:1:61750:25271,Cn1ncc(-n2cc(COc3c(I)cc(C=O)cc3I)nn2)c(Cl)c1=O,KQHJTBMUBWCKQA-UHFFFAOYSA-N
rxn:1:42243:24238,Nc1cc(C#CCn2cc(-c3cc(Br)ccc3I)nn2)cnc1O,CJNBUDPJIJNBCK-UHFFFAOYSA-N
rxn:1:41870:2763,Nc1nc(Cl)c(C=CCn2cc(-c3cc(Cl)cc(Br)c3O)nn2)c(Cl)n1,XTAAXETWPDKMPN-UHFFFAOYSA-N
rxn:1:55502:8700,CCn1cc(Br)c(-c2cn(CC3CC3c3cnc(O)cc3C)nn2)n1,HUIAIHLXELAVMT-UHFFFAOYSA-N
rxn:1:55865:31547,Nc1cc(Cl)c(C2CC2Cn2cc(-c3cc(Cl)ccc3C=O)nn2)c(Cl)c1,CHOJBKXQMNZNKX-UHFFFAOYSA-N
rxn:1:47710:23681,CCC(C=CCl)(OC(N)=O)c1cn(-c2nccc3c(I)c[nH]c23)nn1,ATGNACCLEKAXFW-UHFFFAOYSA-N
rxn:1:49432:28417,CC(I)Cc1cn(C2(CI)CCNC2)nn1,POQNUZOKUWJPJH-UHFFFAOYSA-N
rxn:1:45437:3074,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(C2(c3c[nH]c4cccc(F)c34)CC2)nn1,OQVVTMDTRUJKJW-UHFFFAOYSA-N
rxn:1:41735:12243,COc1cc(Cl)c(-c2cn(CC=Cc3c(O)cccc3Cl)nn2)cc1Cl,HGFAZPUZZLNYOY-UHFFFAOYSA-N
rxn:1:62069:3947,Cc1nc(Cl)nc(N)c1-c1cn([C@@H](C)c2ccc(F)c(Br)c2)nn1,ZIHDMFWWKJOCML-QMMMGPOBSA-N
rxn:1:44000:38817,Nc1ccc(Br)c(-c2cn(-c3ccc(C[C@H](N)C(=O)O)cc3I)nn2)c1,QBNYIFZTYOSIJZ-AWEZNQCLSA-N
rxn:1:63084:3947,Cc1nc(Cl)nc(N)c1-c1cn([C@@H](C)c2ccccc2Br)nn1,KCWMSBUVKAZXPO-VIFPVBQESA-N
rxn:1:50040:23620,CC(CCI)c1cn(CC2C(c3nc(Cl)ccc3O)C2(F)F)nn1,NMJBWVJCIBMRRZ-UHFFFAOYSA-N
rxn:1:62054:17422,O=C(c1nn[nH]c1Cl)n1cc(-c2cc(CC3CC3)n(-c3ccc(Cl)cc3Br)n2)nn1,IIGDNZNHZGUVNN-UHFFFAOYSA-N
rxn:1:60079:3839,Oc1ncc(F)cc1-c1cn(Cc2ccc(Br)nc2Cl)nn1,PWXAYLKICDLXPS-UHFFFAOYSA-N
rxn:1:42667:27889,Nc1cc(Cl)c(C#CCn2cc(-c3cc(O)c(Cl)cn3)nn2)c(Cl)c1,OGSUKUFGKDWVBU-UHFFFAOYSA-N
rxn:1:61654:9351,CC(C(=O)NCc1cn([C@H](C)CN)nn1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O,GIKYTDOCLLREGP-ULUSZKPHSA-N
rxn:1:42376:30847,O=[N+]([O-])c1c[nH]c(C#CCn2cc(C[n+]3cc(Br)cc(Br)c3)nn2)n1,YQDBYROVWVKIPN-UHFFFAOYSA-N
rxn:1:55283:18486,CCCc1cn(Cc2cn(CC3CC3c3c(O)cccc3Br)nn2)nc1I,MEFXTSBTLMNENR-UHFFFAOYSA-N
rxn:1:61655:9351,CC(C(=O)NCc1cn([C@@H](C)CN)nn1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O,GIKYTDOCLLREGP-PKPIPKONSA-N
rxn:1:41718:5712,CCC(Oc1cccc(C(=O)O)c1)c1cn(-c2cc(Br)ccc2I)nn1,QRDRHZXSXBCSJF-UHFFFAOYSA-N
rxn:1:41718:2340,O=C(O)c1cnccc1NCc1cn(-c2cc(Br)ccc2I)nn1,UIHBJSWTKOBKRU-UHFFFAOYSA-N
rxn:1:63069:3947,Cc1nc(Cl)nc(N)c1-c1cn([C@H](C)c2ccccc2Br)nn1,KCWMSBUVKAZXPO-SECBINFHSA-N
rxn:1:49432:6573,FC(CBr)Cc1cn(C2(CI)CCNC2)nn1,GAGGFAKFVFXHAQ-UHFFFAOYSA-N
rxn:1:42237:3947,Cc1nc(Cl)nc(N)c1-c1cn(C(C)c2ccc(F)cc2Cl)nn1,XBIOLZMSCWKQSK-UHFFFAOYSA-N
rxn:1:55865:2788,Nc1cc(Cl)c(C2CC2Cn2cc(-c3cc(Br)cc(Br)c3O)nn2)c(Cl)c1,PLCAPVVXJGFFTG-UHFFFAOYSA-N
rxn:1:60111:2167,CC1(C(=O)c2cn(I)nn2)CCCCN1,ZVYJHBRXQVXECY-UHFFFAOYSA-N
rxn:1:52101:17764,CC(C)C1C(=O)Nc2c(I)cc(-c3cn(CCC4CC4c4cnc(O)c(Cl)c4)nn3)cc21,AVIRYKNINNRUDU-UHFFFAOYSA-N
rxn:1:59847:12242,COc1cc(OC)c(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)cc1Cl,RAZVRLLCIODZJI-UKRRQHHQSA-N
rxn:1:65438:28401,COC(CN)c1cn(Cc2ccc(I)c(Cl)c2)nn1,VBLUCPFLJMCEOL-UHFFFAOYSA-N
rxn:1:57744:22261,Oc1c(Br)cc(Br)cc1CCCn1cc(-c2oncc2C2CC2)nn1,GXTAHTXGACSHIC-UHFFFAOYSA-N
rxn:1:62688:11865,O=C1CCCC(c2cn(-c3cc(I)cc(I)c3I)nn2)C1,FZHDSIYQVCEWAR-UHFFFAOYSA-N
rxn:1:52703:38478,O=Cc1cc(Cl)cc(C2CC2CCn2cc(COc3ccc(Br)nc3)nn2)c1O,SAQRXFMYFLVVRM-UHFFFAOYSA-N
rxn:1:61685:3947,Cc1nc(Cl)nc(N)c1-c1cn([C@H](C)c2ccc(F)cc2Cl)nn1,XBIOLZMSCWKQSK-MRVPVSSYSA-N
rxn:2:88844:171461,CCCn1[nH]c(=O)cc1NC(C)c1ccc(OC)c(-c2ccnc(OC(C)(C)C)c2)c1,GVBNYZRMMLVNRY-UHFFFAOYSA-N
rxn:2:138879:163489,CCCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1,IUXOQHWSFCSEGJ-UHFFFAOYSA-N
rxn:2:115820:78604,Cc1cc(C(F)(F)c2nnn[nH]2)ncc1NC1CCC2(CC2)CC1F,UCJPXPDDAQGCEP-UHFFFAOYSA-N
rxn:2:67688:147263,Cc1cc2c(NC(C)c3ccc(-c4ccc5c(=O)[nH]ncc5c4)c(C)c3)ncnc2[nH]1,ZVMQKNJJXNQPDT-UHFFFAOYSA-N
rxn:2:153842:95801,Cc1cc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)ccc1-c1cc[nH]c1,DMNPAUSCZVQYBG-UHFFFAOYSA-N
rxn:2:153842:112303,CCC(Nc1ccc(-c2n[nH]c(=O)cc2C)cc1)c1cc(OC)ccc1C,KPDODVUBITWXSD-UHFFFAOYSA-N
rxn:2:148686:150171,CC(C)c1nn2c(NC3CCc4ccc(-c5cccn6ccnc56)cc43)ncnc2c1C1CC1,LVLBITYHYZUZPM-UHFFFAOYSA-N
rxn:2:132949:163807,Cc1c(-c2ccc3c(c2)C(Nc2nccn(C4CC4)c2=O)CCO3)ccc2c1cnn2C,ALWXMPMPWBZDEC-UHFFFAOYSA-N
rxn:2:116808:147405,CC(Nc1cccn(CC2CCC2)c1=O)c1nc2ccccc2n1C(C)C,NHPJVVPGXAGCMV-UHFFFAOYSA-N
rxn:2:137744:153790,COc1ccc(C(C)Nc2cc(=O)[nH]n2CC2CC2)cc1-c1ccc2[nH]ncc2c1,VFUWWSBTHYFGBP-UHFFFAOYSA-N
rxn:2:122936:114851,Cc1c(C2CC3CCC2C3)n[nH]c1NC1CCC(C)(C)CC12CCCCO2,JYJVUSKATPGAFK-UHFFFAOYSA-N
rxn:2:74989:76031,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(OC)c(COC2CCC2)c1,WMDRWDNRQBGGRA-UHFFFAOYSA-N
rxn:2:74989:159006,CCCn1nnnc1-c1ncccc1NC1CCOc2ccc(-c3cccc4[nH]ncc34)cc21,MTHMDHLTMCVKNV-UHFFFAOYSA-N
rxn:2:160626:170329,CCCC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1ccc(-c2ccc3c(cnn3CC)c2)cc1,FKXXNQGXPAVTEK-UHFFFAOYSA-N
rxn:2:113387:161686,Cc1cc(C(C)Nc2cccc3c(=O)[nH]n(C)c23)ccc1-c1cnn2cccnc12,KUGGPKVSHCJSEC-UHFFFAOYSA-N
rxn:2:153796:69533,CCc1cc(C(F)(F)c2nnn[nH]2)ccc1NC(C)c1cc(C(C)C)ccn1,WYTNYFQYBOGABK-UHFFFAOYSA-N
rxn:2:92749:127013,CCC1CCC(Nc2nnn[nH]2)C1C,BIYCJJZGVHURDQ-UHFFFAOYSA-N
rxn:2:125845:74223,CCOc1c(C)cc(C(CC)Nc2n[nH]c(=O)c(=O)[nH]2)cc1C,PURVQKRDDPJDHM-UHFFFAOYSA-N
rxn:2:134870:134163,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCCCC12CCCCC2,IFCCINJQPDPCEV-UHFFFAOYSA-N
rxn:2:147486:164894,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCCc2c1[nH]c1c(C)cccc21,ZMWZDJUDKCKFLH-UHFFFAOYSA-N
rxn:2:147473:114082,CCc1ccc(Cn2[nH]c(=O)cc2NC(c2c(C)cc(OC)cc2OC)C2CC2)cc1,GPCLTZPFMRFSAX-UHFFFAOYSA-N
rxn:2:81212:127013,CCC1CCC(Nc2nnn[n-]2)C1C,VUTKLRHYPQRTKC-UHFFFAOYSA-N
rxn:2:91847:112027,CCC(C)(C)C(Nc1[nH]nc(CC2CCCC2)c1C)c1ccccc1C,HENHIKDXFJQWQA-UHFFFAOYSA-N
rxn:2:113387:171819,Cc1cnc2[nH]cc(-c3ccc(C(C)Nc4cccc5c(=O)[nH]n(C)c45)cc3C)c2c1,UMJTURQOVZDICV-UHFFFAOYSA-N
rxn:2:116808:156270,Cc1cccc2c1C(Nc1cccn(CC3CCC3)c1=O)c1c(C)cccc1-2,QCRWCFNGIGMKLV-UHFFFAOYSA-N
rxn:2:76493:152556,CCN1CCc2n[nH]c(NC3COc4ccc(-c5ccc6[nH]ncc6c5C)cc43)c2C1,JYGZBXYLEDHICN-UHFFFAOYSA-N
rxn:2:140661:135871,CC(Nc1nccn2c(CC3CCCC3)nnc12)c1ccccc1C(C)(C)C,NAWVQXJSXBSECD-UHFFFAOYSA-N
rxn:2:68063:172753,CCn1c(NC2CCc3cc(C)c(-c4cc5ccc(OC)cc5[nH]4)cc32)n[nH]c1=O,FKOMKVQJIQINNW-UHFFFAOYSA-N
rxn:2:79824:77120,CC(Nc1cccn(CC2(C)CCC2)c1=O)c1ccccc1-n1cccc1,FNSLVGOQTKVIOE-UHFFFAOYSA-N
rxn:2:111254:156270,Cc1cccc2c1C(Nc1nnn(CC3CCCC3)c1C)c1c(C)cccc1-2,FMYVODPGWKWQJZ-UHFFFAOYSA-N
rxn:2:137720:142262,COc1cc2c(NC(C)c3ccc(-c4cc(=O)[nH]c5ccccc45)c(C)c3)n[nH]c2cn1,HYNVLJHHIOQRKL-UHFFFAOYSA-N
rxn:2:141847:172505,CC(C)(C)Oc1cc(-c2ccc(C(Nn3cnnn3)C3CC3)cc2)ccn1,DORBFSQNNHVLJJ-UHFFFAOYSA-N
rxn:2:113864:77928,COCOc1cc2c(cc1C(C)Nc1ccccc1-c1nnnn1C1CC1)CCO2,APPDHBOFYIZIHI-UHFFFAOYSA-N
rxn:5:180876:223324:228272,C#Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccc(C)c(OC)c1F,OTBDQLYGFPJODO-UHFFFAOYSA-N
rxn:5:178616:226181:228981,CCc1cccc(-c2oc(C(=O)OC)cc2-c2ccc(C3=CCCCC3)nc2)c1,FTFDYPGRTMWEPO-UHFFFAOYSA-N
rxn:5:176994:223456:227028,N#CC1(c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OCC3CC3)c2)CC1,CXIHMQHMMWLEDV-UHFFFAOYSA-N
rxn:5:198669:228406:223456,COc1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3ncccc23)c1F,KOKSVAYVVCOTAB-UHFFFAOYSA-N
rxn:5:196083:226134:223456,Cc1c(-c2cnc(-c3ccc(=O)[nH]n3)cc2C(C)C)cc(C#N)cc1C1CC1,ICBXDWVBZOEIPY-UHFFFAOYSA-N
rxn:5:196417:227574:223456,COc1c(F)ccc(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)c3)nc2)c1OC,LOAAZWJDSMYMTC-UHFFFAOYSA-N
rxn:5:179173:223456:225872,CO/C=C/c1c(-c2cc(F)c(F)c(N3CCCC3)c2)cccc1-c1ccc(=O)[nH]n1,LHLNFPCRLZPKFJ-FMIVXFBMSA-N
rxn:5:180880:225939:223456,C#Cc1cc(-c2cnc(C(F)(F)F)c(C(C)C)c2)cc(-c2ccc(=O)[nH]n2)c1,URDZFZXYSCJGPP-UHFFFAOYSA-N
rxn:5:198645:223456:228714,Cc1cc(C#N)ncc1-c1ccc2cc(-c3ccc(=O)[nH]n3)cnc2c1,IEPOOVLHOOYGBO-UHFFFAOYSA-N
rxn:5:178713:227997:223375,C#CCc1cc(-c2cc(F)cc3[nH]ncc23)ccc1-c1cc(C2CC2)ccc1F,KUTGGRUUHNYUCB-UHFFFAOYSA-N
rxn:5:196417:228617:223456,COc1cccc(C)c1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)nc1,IOLIYSXCBOAKJH-UHFFFAOYSA-N
rxn:5:194934:226081:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc2cc(OC)ccc12,GKZUQLDULAEOOW-UHFFFAOYSA-N
rxn:5:181428:223380:227036,COc1ccc(-c2ccc3oc(=O)[nH]c3c2)c(C)c1-c1cc(C2CC2)ccc1C#N,VAPOEOCVEYUBSI-UHFFFAOYSA-N
rxn:5:199073:223456:226907,Cc1cc2cc(-c3ccc(=O)[nH]n3)ccc2c(-c2cccc3c2CCC32CC2)n1,ZRIHJWVRZMFGJD-UHFFFAOYSA-N
rxn:5:198685:223236:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cccc(-c2ncc[nH]2)c1,SNGVWJOQUBDMRP-UHFFFAOYSA-N
rxn:5:194934:225576:223367,C#Cc1nc(-c2cnc3[nH]ccc3c2F)ccc1-c1ccc(N2CCCC2)c(C#N)c1,NNIZOSOHSZPVPJ-UHFFFAOYSA-N
rxn:5:199082:223456:223252,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1cc(F)c2c(c1)NCCO2,APVDGDFHJZTGOD-UHFFFAOYSA-N
rxn:5:198621:223456:228576,Cc1ccc(C#N)cc1-c1ccnc2c(-c3ccc(=O)[nH]n3)cccc12,DQXZADPLDPWEJP-UHFFFAOYSA-N
rxn:5:198750:226836:223456,CC(C)n1cc(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c(C(F)(F)F)n1,SEFKUYQMXQBEDI-UHFFFAOYSA-N
rxn:5:194936:223456:226181,C#Cc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(C2=CCCCC2)nc1,QMNUXOUHRQIRQH-UHFFFAOYSA-N
rxn:5:196417:223456:223337,O=c1ccc(-c2ccc(-c3cccc(-c4cc5cc[nH]c5cc4F)c3)nc2)n[nH]1,PYPXWFIXEROCCH-UHFFFAOYSA-N
rxn:5:198435:227028:223456,N#CC1(c2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)c2)CC1,ZCWBAFADYUGLBB-UHFFFAOYSA-N
rxn:5:196333:223456:228704,CCn1nc(C)c(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c2)c1C,GHTOONXCZDEQTJ-UHFFFAOYSA-N
rxn:5:182441:223456:225944,CC(C)Oc1c(F)cc(F)c(-c2cccc(-c3ccc(=O)[nH]n3)c2)c1F,JTJBMVAMMWDFNJ-UHFFFAOYSA-N
rxn:5:196417:228515:223456,CCc1cccc(C)c1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)nc1,PLUQYXYHARJURW-UHFFFAOYSA-N
rxn:5:181409:223456:227442,O=c1ccc(-c2ccc(C3CC3)c(-c3cncc(-c4ccoc4)c3)c2)n[nH]1,DJKFVPXWKPOXNW-UHFFFAOYSA-N
rxn:5:188721:227815:223456,CCC(C)c1ccccc1-c1cnc(-c2ccc(=O)[nH]n2)c(OCC2CC2)c1,ZGXLEAMUPMMKEU-UHFFFAOYSA-N
rxn:5:196404:227102:223456,CC(C)(C)c1ccc(F)c(-c2cncc(-c3cccc(-c4ccc(=O)[nH]n4)c3)c2)c1,IMCXMJSOKJWVKG-UHFFFAOYSA-N
rxn:5:177902:226596:223456,COC(=O)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(F)c(OC(C)C)c3F)c2)cc1,PWRKLHLIQJCTKZ-UHFFFAOYSA-N
rxn:5:188371:223248:227664,COc1c(CC#N)ccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(C)cc(C(F)(F)F)c1,KNTOAIAWGHTEQJ-UHFFFAOYSA-N
rxn:5:179197:223456:223319,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC2CC2)cc2cn[nH]c12,NGJZBILBHNMQDC-UHFFFAOYSA-N
rxn:5:196333:223456:229177,O=c1ccc(-c2ccc(-c3cccc(-c4c(F)cncc4F)c3)cn2)n[nH]1,UXLIVCDNVNYVEC-UHFFFAOYSA-N
rxn:2:156874:149155,CCOc1ccc(-c2nnnn2CC)cc1NC1c2ccccc2-c2ccc(-c3ccnc4ccnn34)cc21,AOMCYEKPVNRZBN-UHFFFAOYSA-N
rxn:2:97817:150438,CCC(C)c1[nH]nc(NC2CCCc3ccc(-c4cnn5cccnc45)cc32)c1C,IKAQADCFKWMRCM-UHFFFAOYSA-N
rxn:2:68063:170333,CCC(Nc1n[nH]c(=O)n1CC)c1cccc(-c2ccc3c(cnn3C)c2C)c1,MYTSXXHDAUYXNE-UHFFFAOYSA-N
rxn:2:134870:74143,C=C=Cc1cccc(C(C)Nc2[nH]nc(C3CC4CCC3C4)c2CC)c1C,XUKVMILZXDSWON-UHFFFAOYSA-N
rxn:2:68063:148916,CCn1c(NC(C)c2cc(C)ccc2-c2cnn(C)c2)n[nH]c1=O,AXXWQQOGCIVBBS-UHFFFAOYSA-N
rxn:2:147486:167865,COc1cc(-c2ccc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2C)ccn1,YDGTUEFWHBEVCS-UHFFFAOYSA-N
rxn:2:109008:116914,CC(OCc1ccco1)C(Nc1ccc(-n2nnnc2C2CCC2)cc1)c1ccccc1,RFFXJKHNFJFMCL-UHFFFAOYSA-N
rxn:2:137800:132151,COc1ccc(C(C)Nc2cccnc2-c2nnnn2C(C)C)c(OC)c1C,ZNGDZFNDYRUXQR-UHFFFAOYSA-N
rxn:2:89010:149495,CCn1c(CNC2CCc3cc(-c4cc(OC)ccc4OC)ccc3C2)n[nH]c1=O,DHEHMOVALVJMHU-UHFFFAOYSA-N
rxn:2:105074:163807,CCc1onc(NC2CCOc3ccc(-c4ccc5c(cnn5C)c4C)cc32)c1CC,JXFUTJXNDXDSFY-UHFFFAOYSA-N
rxn:2:87543:161166,CCCn1nnnc1-c1cccnc1NC(C)c1ccc(OC)c(OCc2ccccc2)c1,ATHIZIUKIWAFDT-UHFFFAOYSA-N
rxn:2:111229:171527,Cc1cc(-c2ccc3c(c2)C(Nc2[nH]nc4c2CCCC4(C)C)CCC3)cc2[nH]cnc12,GWZRBNNTGDJYAU-UHFFFAOYSA-N
rxn:2:74989:101971,CCCn1nnnc1-c1ncccc1NC(C)c1ccc2c(c1)C(C)CCC2,NOGDTLNOSNITOY-UHFFFAOYSA-N
rxn:2:69594:171527,Cc1cc(-c2ccc3c(c2)C(Nc2ccc(C(C)C)n(C4CC4)c2=O)CCC3)cc2[nH]cnc12,KOUCHJKZUVEMNQ-UHFFFAOYSA-N
rxn:2:75877:148670,Cc1cc(C(C)Nc2cnn3ncccc23)ccc1-c1cnc2nccn2c1,HUXRALYLLARODH-UHFFFAOYSA-N
rxn:2:92749:104325,CCC1CCC(Nc2nnn[nH]2)C(F)C1,DZGXAPKTOFLVPP-UHFFFAOYSA-N
rxn:2:97817:144074,CCC(C)c1[nH]nc(NC2COc3ccc(-c4ccc5nn(C)cc5c4)cc32)c1C,STSXSJVYRMIQJT-UHFFFAOYSA-N
rxn:2:138879:67717,Cc1nc2c(NC(C)c3ccc(C(C)C)nc3C)n[nH]c(=O)n2n1,BDIZNLZCPQEDKB-UHFFFAOYSA-N
rxn:2:138879:171115,Cc1nc2c(NC(c3ccc4oc5ccccc5c4c3)C3CC3C)n[nH]c(=O)n2n1,JHZOCPZGVCWBON-UHFFFAOYSA-N
rxn:2:153842:84421,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCN(c3ccccc3)C2)cc1,KYZGBBDRIZVTLH-UHFFFAOYSA-N
rxn:2:153842:94078,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccn(C3CC3)c2=O)cc1,YZZGKNVQQUCBFB-UHFFFAOYSA-N
rxn:2:86497:171640,CCn1nnnc1-c1cccnc1NC(C)c1cc(C)ccc1-c1ccc2ccccc2c1C,YTMNBCXQGPEAIQ-UHFFFAOYSA-N
rxn:2:79824:159352,Cc1cccc2[nH]cc(C(Nc3cccn(CC4(C)CCC4)c3=O)c3ccoc3)c12,FWQQCYSXHVKNOD-UHFFFAOYSA-N
rxn:2:160626:170493,CCOc1cc(-c2ccc(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)cc2C)ccc1OC,PBNGRXQKMUQRCE-UHFFFAOYSA-N
rxn:2:74989:165552,CCCn1nnnc1-c1ncccc1NC1CCCc2ccc(-c3ccc4nccn4n3)cc21,JHHIODJZMLQNHW-UHFFFAOYSA-N
rxn:2:147486:123659,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cncc(C2CC2)c1,JIGUFMJKVCUTHC-UHFFFAOYSA-N
rxn:2:70317:142262,COc1cnc2[nH]nc(NC(C)c3ccc(-c4cc(=O)[nH]c5ccccc45)c(C)c3)c2c1,CRSOZZPTKAVSJU-UHFFFAOYSA-N
rxn:2:76605:88580,CCc1cc(OC)ccc1C(CC)Nc1nccn2c(CC(C)CC)nnc12,HRUWHGZCASLFOK-UHFFFAOYSA-N
rxn:2:116100:86916,COn1c(NC2CCC(c3ccc4c(c3)CCCC4)CC2)c(N=O)c(=O)[nH]c1=O,OWNYBKLOXOSRDN-UHFFFAOYSA-N
rxn:2:108599:138533,CCC(CC)c1nnc2c(NC(c3ccc(OC)cc3C)C3(C)CC3)nccn12,DSIKQGZRJLCCFO-UHFFFAOYSA-N
rxn:2:68063:169938,CCn1c(NC(C)c2ccc(OC)c(-c3cccc(C(C)C)c3)c2)n[nH]c1=O,VPOFGNWGHAGBOM-UHFFFAOYSA-N
rxn:2:79824:137865,CC(Nc1cccn(CC2(C)CCC2)c1=O)c1ccccc1C(C)(C)F,XYMDPMCNYBUGDC-UHFFFAOYSA-N
rxn:2:138562:169176,CCC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1cccc(-c2c(C)cccc2C)c1,SSPHPPCGEODZDO-UHFFFAOYSA-N
rxn:2:114340:169258,Cc1ccc(C(C)Nc2cccc3n[nH]c(=O)cc23)cc1-c1cccc2c1CCC2,SYFMFPXJJVSKCD-UHFFFAOYSA-N
rxn:2:152133:151086,Cc1c[nH]c2nccc(-c3ccc4c(c3)C(Nc3ncnc5c(C6CC6)c(C6CC6)nn35)CC4)c12,NYTOFTATJVLHNI-UHFFFAOYSA-N
rxn:2:138879:139061,Cc1nc2c(NC(C)c3ccnn3CC3CCC3)n[nH]c(=O)n2n1,KWMGDKVREBLCDT-UHFFFAOYSA-N
rxn:2:160567:75138,Cc1ccccc1C(Nc1nccn2c(CC3CCCO3)nnc12)C(C)(C)C,SSQVUYOKKSIBAB-UHFFFAOYSA-N
rxn:2:108599:138649,CCC(CC)c1nnc2c(NC(c3cc(C)ccc3C)C(C)C)nccn12,LCLSIASQMOYXPS-UHFFFAOYSA-N
rxn:2:153842:96095,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2ccn3C(C)CCCC(C)C)cc1,WDSVHWSSGBDUMM-UHFFFAOYSA-N
rxn:2:76660:172994,CCC(C)c1noc(NC2CCCc3ccc(-c4cccc5[nH]ccc45)cc32)c1C,RSLKVHMXEMFAPA-UHFFFAOYSA-N
rxn:2:127178:148379,Cc1cccc2c1-c1ccccc1C2Nc1cccn(CC2CCCC2)c1=O,QJIPOXZDLIMKEI-UHFFFAOYSA-N
rxn:2:157493:168105,c1ccc(C2CC(Nc3ccc4c(c3)-n3nnnc3C3(CCC3)O4)c3ccccc32)cc1,MPJSFXUJFIONET-UHFFFAOYSA-N
rxn:2:160626:169932,CCC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1ccc(-c2cccc(OC)c2C)cc1,BEQGPEPOVHECNR-UHFFFAOYSA-N
rxn:2:125845:170171,CC(Nc1n[nH]c(=O)c(=O)[nH]1)c1cccc(-c2cccc(OCC3CC3)c2)c1,AJGOICUMRFDUDG-UHFFFAOYSA-N
rxn:2:147486:150630,COc1ccc(OC)c(-c2cc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)c(=O)[nH]n2)c1,DFZOYBSEPQELQI-UHFFFAOYSA-N
rxn:2:74989:69475,CCCn1nnnc1-c1ncccc1NC(C)c1ccc(C)c(OCC)c1,JVXICOKLZKLNME-UHFFFAOYSA-N
rxn:2:92749:122702,CC[C@@H]1CCC(Nc2nnn[nH]2)C1,MBKDJNPBQYJJIU-ULUSZKPHSA-N
rxn:2:147486:160232,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cc(C)c2cccc(C(C)C)c2n1,UZWKZEXQWSHUIZ-UHFFFAOYSA-N
rxn:2:72410:156284,CCC(C)(C)c1[nH]nc(NC2CCCc3ccc(-c4ccnn4C)cc32)c1C,LVSBMDRPGXGMCX-UHFFFAOYSA-N
rxn:2:147486:151015,CCn1ncc(C)c1-c1ccc2c(c1)C(Nc1cc(-c3ccc(=O)[nH]n3)ccc1C)CCO2,CKNXNXSLURCQPA-UHFFFAOYSA-N
rxn:2:116100:172726,COc1ccc2[nH]c(-c3cccc4c3CCCC4Nc3c(N=O)c(=O)[nH]c(=O)n3OC)cc2c1,UIXRWOZYTAONIK-UHFFFAOYSA-N
rxn:2:88719:150592,Cc1c(C(C)C)n[nH]c1NC1CCCc2ccc(-c3ccnc4[nH]ccc34)cc21,YMKLKGHGLYJJTL-UHFFFAOYSA-N
rxn:2:139209:135496,CCCOc1c(C)cc(C(CC)Nc2n[nH]c(=O)[nH]2)cc1C,NLBSPKVPDIBTLF-UHFFFAOYSA-N
rxn:2:138879:165495,Cc1nc2c(NC(C)c3cccc(-c4cccc(CN5CCCC5)c4)n3)n[nH]c(=O)n2n1,BFPRMJFQMAYDCC-UHFFFAOYSA-N
rxn:2:156874:147415,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1cc2ccc(OC)cc2oc1=O,GJMNOWJKOFMLQK-UHFFFAOYSA-N
rxn:2:157668:121802,Cc1ccn(-c2cccc(C(C)Nc3cc(=O)[nH]n3Cc3ccc(C)c(C)c3)c2)n1,WJZGRNBDISYEAY-UHFFFAOYSA-N
rxn:2:114206:170485,Cc1ccnc2ccc(-c3ccc4c(c3)C(Nc3nccn5c(C(C)C)nnc35)CCC4)cc12,NMXXUEBGNZQVJE-UHFFFAOYSA-N
rxn:2:138879:149475,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)c1cccc(-c2cnoc2C)c1,PYJWYIBQIZZYNE-UHFFFAOYSA-N
rxn:2:153842:154188,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccccc2-n2ccc(C3CC3)n2)cc1,XELQMKIHFUJAEH-UHFFFAOYSA-N
rxn:2:155247:162612,CCn1ncc2cc(-c3cnc(C(C)Nc4ccc5c(c4)oc(=O)n5C(C)C)c(OC)c3)ccc21,YOTFPUWAPZXPPF-UHFFFAOYSA-N
rxn:2:73954:162807,Cc1ccc(C)c(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CO3)c1,KMENBCXHXYTPIQ-UHFFFAOYSA-N
rxn:2:138879:142835,Cc1nc2c(NC(C)c3ccc(-c4ccc5c(c4)oc(=O)n5C)cc3)n[nH]c(=O)n2n1,BTFJAICSLORZLC-UHFFFAOYSA-N
rxn:2:151339:99129,CCOc1ccc(Cn2[nH]c(=O)cc2NC(CC)c2ccc3c(c2)OCO3)cc1C,FAVVZWIPNPEWEL-UHFFFAOYSA-N
rxn:2:69594:170978,Cc1ccc(-c2ccc3c(c2)C(Nc2ccc(C(C)C)n(C4CC4)c2=O)CCC3)c2cn[nH]c12,UMTDNONJYXRIQM-UHFFFAOYSA-N
rxn:2:73954:154945,COc1cc(-c2ccc3c(c2)C(Nc2nccn4c(CC5CC5)nnc24)CC3)cc2[nH]ccc12,IWEHXUKLSXDJHQ-UHFFFAOYSA-N
rxn:2:138879:145007,Cc1nc2c(NC(C)c3ccc(-c4cnn(Cc5cccnc5)c4)c(C)c3)n[nH]c(=O)n2n1,LMGBVKVJYRVCRD-UHFFFAOYSA-N
rxn:2:153842:152517,CCCc1cccc2ccc(C(C)Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)nc12,SHNMHWRUQNGDBJ-UHFFFAOYSA-N
rxn:4:196858:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cnc(C2CCOCC2)cc1Cl,NIPDHBDBJSYXNZ-UHFFFAOYSA-N
rxn:4:190601:224308,COc1cc2c(cc1-c1cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c1)oc(=O)n2CC(F)F,NZHOQRSSPIPELU-UHFFFAOYSA-N
rxn:4:193062:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cccc(C2(C#N)CCCC2)c1F,HGOTXIHWHYRRBE-UHFFFAOYSA-N
rxn:4:220564:228891,N#Cc1c(Cl)cncc1-c1n[nH]c([N+](=O)[O-])n1,RKGMXKMIPCAVNJ-UHFFFAOYSA-N
rxn:4:194297:226607,CC(C)Oc1cc(Cl)cc(-c2ccc3c(c2)CCC(C[N+](=O)[O-])=C3)c1F,YUZNOUXEUTYOBS-UHFFFAOYSA-N
rxn:4:216452:225934,[N-]=[N+]=Nc1ccc(-c2cnc(C(F)(F)F)c(C3CC3)c2)cc1Cl,GPDOYTCDWSWRQZ-UHFFFAOYSA-N
rxn:4:221867:226189,Fc1cc(-c2ccc(-c3nnn[nH]3)cn2)ccc1C1CCCC1,LXICZOFOFIICOL-UHFFFAOYSA-N
rxn:4:195463:226712,COCCOc1ccc(-c2cc(C)c(C#N)cc2Cl)c(F)n1,BUJXULSDJIGQQX-UHFFFAOYSA-N
rxn:4:218220:226780,COc1c(F)cc(-c2cc3[nH]n[n+]([O-])c3cc2F)c(OC)c1Cl,MPAVOBXTKLABHE-UHFFFAOYSA-N
rxn:4:191766:225842,COc1c(-c2ccc(-n3ccc(C)n3)cc2Cl)ccc(Cl)c1[N+](=O)[O-],AVTANXXTICFOBA-UHFFFAOYSA-N
rxn:4:180678:226356,COC(=O)C1Cc2ccc(-c3cc(OC)c(C4CC4)cc3Cl)cc2C(=O)O1,VHUBSGHCBYJSHT-UHFFFAOYSA-N
rxn:4:191694:224071,C[Si](C)(C)c1ccc(-c2ccc(-c3ccc(CON)cc3Cl)cc2)cc1,QRSYALLIVZWXPP-UHFFFAOYSA-N
rxn:4:209588:222469,COc1ccc(CNC(=O)c2ccc(-c3nc(Cl)cc(-c4ccccc4C)n3)cc2)cc1,ZFECQIYXVVTKEE-UHFFFAOYSA-N
rxn:4:205313:227283,CCCc1cc(-c2cc(C#N)nc(C3CC3)c2)nc(Cl)n1,FXLUCWHVGPWLBV-UHFFFAOYSA-N
rxn:4:181865:222402,CCCNC(=O)Nc1ccc(-c2ccc([Si](C)(C)C)c(F)c2Cl)cc1,BUHUCZNPVMQYDZ-UHFFFAOYSA-N
rxn:4:180683:226136,COC(=O)C1(F)Cc2ccc(-c3cc(C4CC4)c(C)cc3C#N)cc2C(=O)O1,AQYWOGLNNNCJMG-UHFFFAOYSA-N
rxn:4:205079:227252,CCCOc1cc(-c2ncc(OC(C)=O)cn2)ccc1Cl,JFBWEUUOEVYNNK-UHFFFAOYSA-N
rxn:4:181870:226439,C[Si](C)(C)c1c(F)ccc(-c2ccc(-n3cccc3)cc2F)c1Cl,LLRWUGKJQKJHCN-UHFFFAOYSA-N
rxn:4:198495:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(Cl)c3c(c2)=NC(=O)C=3)c(F)c1Cl,JMHUAFXAYLVRJU-UHFFFAOYSA-N
rxn:4:216026:227112,COc1cc(-c2cc(Cl)c(C3CC3)cc2C)c2c(C#N)cnn2c1,ISGFLIKIFVXBTN-UHFFFAOYSA-N
rxn:4:195637:226776,COC(=O)c1cc(-c2c(C)cc([N+](=O)[O-])cc2Cl)cc(Cl)c1F,RSANKEQDNSRWLS-UHFFFAOYSA-N
rxn:4:216432:225845,Cc1nc(-c2cnc(-c3ccccn3)c(Cl)c2)[nH]c1[N+](=O)[O-],VOCOABULAJUWFO-UHFFFAOYSA-N
rxn:4:218139:223568,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(-c3cc4nn[nH]c4cc3Cl)cnc21,YLQPEABYBKMKHH-UHFFFAOYSA-N
rxn:4:196041:226221,Cc1c(Cl)c(-c2ccc(F)cc2C2=NOC(=O)C2)cc2cccnc12,JPKOGZXQNVOGOD-UHFFFAOYSA-N
rxn:4:217559:227480,CCCOc1nccc(-c2cc([N+](=O)[O-])c3c(C)[nH]nc3c2)c1Cl,GUDRVKIEYOAHTA-UHFFFAOYSA-N
rxn:4:210208:224302,COc1cc2[nH]cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)c2nc1Cl,LDFZJLWZVCPSKA-UHFFFAOYSA-N
rxn:4:217229:226336,N#Cc1cnc2c(-c3cc(C#N)c(C4CC4)cc3Cl)c[nH]c2c1,AXXDJKXNPFUARM-UHFFFAOYSA-N
rxn:4:220586:226336,N#Cc1cc(-c2ccc(-c3nn[nH]n3)o2)c(Cl)cc1C1CC1,NGXAXVKXGDXUMU-UHFFFAOYSA-N
rxn:4:188249:228714,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1cnc(C#N)cc1C,UCGSQNBIBGBLJL-UHFFFAOYSA-N
rxn:4:208196:225533,CCN(CC)Cc1cc(F)cc(-c2cnc(C(C)=O)[nH]2)c1,IULOXCPSSYJGGS-UHFFFAOYSA-N
rxn:4:203019:224833,CCCc1ccnc(C#N)c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,HSOPTNNZZGPDRP-UHFFFAOYSA-N
rxn:4:211600:227323,CCC(C)c1cc(-c2c[nH]c3cncc(F)c23)cnc1Cl,ALSDMLDDUFOYLE-UHFFFAOYSA-N
rxn:4:218227:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2c(Cl)ncnc2n1,LTBPOQCJSZMMNZ-UHFFFAOYSA-N
rxn:4:181848:226497,CCN(CC)c1cc(-c2cccc([Si](C)(C)C)c2Cl)cnc1Cl,NPSVTXJGNKPLLU-UHFFFAOYSA-N
rxn:4:205245:227550,CCOc1ccc(-c2cnc(C#N)cc2CC)c(F)c1Cl,OPZBLWHZCIEFOH-UHFFFAOYSA-N
rxn:4:217367:229321,O=[N+]([O-])c1cc(F)cc2[nH]nc(-c3ccoc3Cl)c12,USFXYQOMHJCSDP-UHFFFAOYSA-N
rxn:1:41677:3402,Oc1c(Br)cc(Br)cc1C=CCn1cc(C2(O)CCC23CCCC3)nn1,QARJAENQOBPOJG-UHFFFAOYSA-N
rxn:1:41718:2418,O=C(O)c1cncnc1NOCc1cn(-c2cc(Br)ccc2I)nn1,UWYWNNSNTNPEOY-UHFFFAOYSA-N
rxn:1:56971:23748,BrCc1cn([C@H]2C[C@H](c3cn(-c4cccc(C5CC5CBr)c4)nn3)C2)nn1,RTKZYRQWRLSNBM-VDAAEAQYSA-N
rxn:1:43078:22677,Cc1nn(-c2cncc(-c3cn(CC#Cc4cccc(C(=O)O)c4N)nn3)c2)c(Br)c1I,VTOOJIHBRGGOIB-UHFFFAOYSA-N
rxn:1:62070:31821,C[C@@H](c1ccc(Br)cc1F)n1cc(-c2cnc(C#N)c(Cl)c2)nn1,JPUDMTJYLFLBHG-VIFPVBQESA-N
rxn:1:65609:7828,F[B-](F)(F)COCc1cn(-c2c(Br)cc(Br)cc2Br)nn1,BRRMNSGJQALBMM-UHFFFAOYSA-N
rxn:1:45213:19832,CCCN1C(=O)C(Cl)=C(n2cc(-c3cc(C)nn3Cc3c(F)cccc3I)nn2)C1O,IOYUIXOEALZDQA-UHFFFAOYSA-N
rxn:1:42874:22637,COc1cc(-c2cn(CC#Cc3cc(C(=O)O)ccc3F)nn2)ccc1-n1ncc(CN)c1I,XNZINSQNDGIKRZ-UHFFFAOYSA-N
rxn:1:61975:2788,O=Cc1occc1-n1cc(-c2cc(Br)cc(Br)c2O)nn1,LBAQGFXLDZJSLV-UHFFFAOYSA-N
rxn:1:60111:29062,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCc1cn(I)nn1,MFSPDFRERFVUSC-UHFFFAOYSA-N
rxn:1:59968:24285,O=C1OCC(n2cc(-c3cccc(Br)c3OCC(F)F)nn2)=C1Br,OWQQGZLIZICCPE-UHFFFAOYSA-N
rxn:1:45570:8693,C[Si](C)(CCCI)c1cn(-c2ncn(CCC#N)n2)nn1,VKCLXSHKUAVZFR-UHFFFAOYSA-N
rxn:1:53302:26750,O=C1CC(c2cn(-c3cccc(C4CC4CCCl)c3)nn2)CN1c1ccc(I)nn1,RJWMTMPKABMMCH-UHFFFAOYSA-N
rxn:1:60111:3291,NC(C(=O)c1cn(I)nn1)C1CCC1,NUWUSPLYHAPJLG-UHFFFAOYSA-N
rxn:1:65609:12181,CCC(C)(c1cn(-c2c(Br)cc(Br)cc2Br)nn1)C(F)F,JMIMAORNFBFCQT-UHFFFAOYSA-N
rxn:1:61544:2788,Oc1c(Br)cc(Br)cc1-c1cn(C2C3CC4C(C3)C42)nn1,ZRQJFFHGGWDJCL-UHFFFAOYSA-N
rxn:1:53409:8693,C[Si](C)(CCCI)c1cn(Cc2ncoc2C(F)(F)F)nn1,XXZJBDSKCDBRMV-UHFFFAOYSA-N
rxn:1:62588:11906,OCC12CCC(c3cn(C4CCCC4I)nn3)(CC1)CC2,BHTZSSXMDSBNPZ-UHFFFAOYSA-N
rxn:1:49855:18484,CC(C)c1cn(Cc2cn(CC3C(c4c(O)cccc4Br)C3(F)F)nn2)nc1Br,HZHINLSWQQOGCF-UHFFFAOYSA-N
rxn:1:46721:25271,O=Cc1cc(I)c(OCc2cn(CCC=Cc3nc(Br)ccc3O)nn2)c(I)c1,SJGARFHRYKRFSX-UHFFFAOYSA-N
rxn:1:43658:3500,Nc1nnnn1Cc1cn(CC#Cc2cc(Br)ccc2Br)nn1,ZEIIXYGAMGALLG-UHFFFAOYSA-N
rxn:1:64969:18240,O=C1CC(Cn2cc(Cn3ncc(C4CC4)c3I)nn2)CN1c1nc(Cl)c(Br)c(Cl)n1,CKQLFUFPDDUJNS-UHFFFAOYSA-N
rxn:1:43151:8693,C[Si](C)(CCCI)c1cn(CC2CC3(CCCC3)CO2)nn1,OMBGMWVMNHQYSY-UHFFFAOYSA-N
rxn:1:53300:23749,BrCCC1CC1c1cccc(-n2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c1,HGLXMOCIRHBLKY-YTKAFTICSA-N
rxn:1:44511:22733,OC(CCl)Cn1cc(-c2cncc(-n3nc(C4CC4)c(I)c3Cl)c2)nn1,RWJRCEWPNNTHBA-UHFFFAOYSA-N
rxn:1:60277:1138,O=C(CCCCl)c1cn(Cc2nc(Cl)ccc2Br)nn1,FMTIJPBHHDYMGM-UHFFFAOYSA-N
rxn:1:52799:31526,O=[N+]([O-])c1cncc(C2CC2CCn2cc(-c3cc(I)cc(I)c3)nn2)c1Cl,FKAWLYGCRHBCPX-UHFFFAOYSA-N
rxn:1:41050:9351,CC(C(=O)NCc1cn(C2CCNC2)nn1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O,LMQVHPZKDKQIKK-UHFFFAOYSA-N
rxn:1:60111:70,O=C(CBr)OCc1cn(I)nn1,XBGCEBKXKJNWIK-UHFFFAOYSA-N
rxn:1:59615:28700,CNC(c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(Br)cc2)nn1)C1CC1,CGCPYZQVJNSDDL-UHFFFAOYSA-N
rxn:1:59968:8624,O=C1OCC(n2cc(C3(n4cc(Br)cn4)CC3)nn2)=C1Br,QZHLUUTWMLFRTC-UHFFFAOYSA-N
rxn:1:55283:22860,CCCc1nn(-c2cncc(-c3cn(CC4CC4c4c(O)cccc4Br)nn3)c2)c(I)c1Br,XQQJQYIKLHYXKX-UHFFFAOYSA-N
rxn:1:55442:12179,CC(N)(c1cn(CC2CC2c2c(Br)cncc2Br)nn1)C(F)F,ICBZHDIJKURMJJ-UHFFFAOYSA-N
rxn:1:62688:35027,CC(=O)OC(C)(CC1(C)OCCO1)c1cn(-c2cc(I)cc(I)c2I)nn1,NJTGPBVBOOJACH-UHFFFAOYSA-N
rxn:1:65609:1180,O=C(O)COc1ccc(-c2cn(-c3c(Br)cc(Br)cc3Br)nn2)cc1,CEZFHRKUDAKTQI-UHFFFAOYSA-N
rxn:1:59142:23732,Clc1cc(Cl)c(CCCCn2cc([C@H]3C[C@@H](n4ccnn4)C3)nn2)c(Cl)c1,WEUOOPTZBYIOTJ-XBXGTLAGSA-N
rxn:1:55817:3402,N#Cc1ccc(Cl)cc1C1CC1Cn1cc(C2(O)CCC23CCCC3)nn1,BKNXCMWBQKKZTR-UHFFFAOYSA-N
rxn:1:62386:18341,CCCc1cn(-c2ccc(-c3cn(CCC(=O)Cl)nn3)cc2)nc1I,PSQGRIGOTMZOGW-UHFFFAOYSA-N
rxn:1:55927:25271,O=Cc1cc(I)c(OCc2cn(-c3cncc(CCl)c3)nn2)c(I)c1,MDHONMMNCIPJCV-UHFFFAOYSA-N
rxn:1:62863:23117,O=C(CCl)Nc1nonc1-n1cc(C2(c3c[nH]c4c(Br)cccc34)CC2)nn1,OSALBPPSNOCDLW-UHFFFAOYSA-N
rxn:1:59878:24136,CC(=O)Nc1cnc(-c2cn(Cc3c(Br)cccc3Br)nn2)cn1,FTPFFDKJXRIPSQ-UHFFFAOYSA-N
rxn:1:48185:22263,OC(Cn1cc(-c2oncc2C2CCC2)nn1)C(O)c1cc(Br)ccc1Br,YXPWFHZAQMAQOR-UHFFFAOYSA-N
rxn:1:49481:38353,CC(C)(C(F)F)C(C)(C)n1cc(-c2nc(Br)cnc2N)nn1,SZWXHXHZRURQOF-UHFFFAOYSA-N
rxn:1:49056:1570,O=c1[nH]c(=O)c2nnc(-n3cc(COc4c(I)cc(C=NO)cc4I)nn3)nc2[nH]1,VKTOUCDYKWCDRE-UHFFFAOYSA-N
rxn:1:62688:16430,CCc1c(C=NO)cnn1-c1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cc1,HLZLUGMLYUQNDP-UHFFFAOYSA-N
rxn:1:65609:23110,FCCC1(c2cn(-c3c(Br)cc(Br)cc3Br)nn2)CCC1,CGJUSQQEXNUGHV-UHFFFAOYSA-N
rxn:1:55476:16283,CCc1c(-c2cn(CC3CC3c3cc(Br)cnc3O)nn2)cnn1-c1ccc(F)cc1Br,UAUTXBUGPULLOM-UHFFFAOYSA-N
rxn:1:43689:14754,CC(Oc1ncc(N)cc1Br)c1cn(CC#Cc2nc(Br)ccc2O)nn1,PWXFDCWYCYALEM-UHFFFAOYSA-N
rxn:1:47492:5592,Nc1c(Cl)cc(C(O)C(O)Cn2cc(C3(Oc4ccc(I)cc4)CCCC3)nn2)cc1Cl,MNERNWZXDJHHIW-UHFFFAOYSA-N
rxn:1:43165:23620,CC(CCI)c1cn(CC#Cc2ccc(CC(=O)O)c(Cl)c2)nn1,JTAPJVZVJZPVGX-UHFFFAOYSA-N
rxn:1:59968:39387,O=C1OCC(n2cc(Cn3cc(Cl)cn3)nn2)=C1Br,BQPKBANYUANCQF-UHFFFAOYSA-N
rxn:1:62688:4128,N#CC1CCCCC1NCc1cn(-c2cc(I)cc(I)c2I)nn1,FBADKGUQZOVXML-UHFFFAOYSA-N
rxn:1:55863:38154,Cc1cc(O)c(I)c(-c2cn(CC3CC3c3cc(Cl)c(N)cc3Cl)nn2)c1,ZAUHYZPQPQYYNO-UHFFFAOYSA-N
rxn:1:57195:26960,O=C1CC(c2cn(CCCc3ccccc3CCl)nn2)CN1c1ncc(I)cn1,SKYCWGLJGALPJF-UHFFFAOYSA-N
rxn:1:45328:18603,Cc1nn(Cc2cn(-c3cc4ccc(Br)cc4oc3=O)nn2)cc1I,PLYYOSBCUQRZPS-UHFFFAOYSA-N
rxn:1:59470:20555,Nc1c(-c2cn(CCCCc3cccc4c3C(=O)OC4=O)nn2)cnc(Cl)c1I,PYVZUGBAJQIONF-UHFFFAOYSA-N
rxn:1:43688:5994,Oc1ccc(Cl)nc1C#CCn1cc(Cn2cc(-c3ccccc3I)cn2)nn1,ZJGCWKGVFJGKEE-UHFFFAOYSA-N
rxn:1:50418:347,Nc1cc(Cl)c(C2C(Cn3cc(Cc4cccc(I)c4)nn3)C2(F)F)c(Cl)c1,BACKQWPHRAQHCK-UHFFFAOYSA-N
rxn:1:45625:6347,O=C(Cl)OC1(c2cn(Cc3cc4cccc(I)c4nc3Cl)nn2)CCOCC1,UALYRSJDCGCZRW-UHFFFAOYSA-N
rxn:1:58392:32306,Nc1c(CCCn2cc(Cn3nc(Cl)cc3I)nn2)cc(F)cc1C(=O)O,UWWVRHBVLJEQHX-UHFFFAOYSA-N
rxn:1:59847:2174,O=C(c1cn([C@@H]2CCCCC[C@H]2I)nn1)C1CCCCCN1,ZIRVWWRTSHHRTI-ILWWEHDPSA-N
rxn:4:194964:226355,COc1cc(Cl)c(-c2cc(Cl)cc(C#N)c2F)cc1C1CC1,HLNHWDMFANIQDO-UHFFFAOYSA-N
rxn:4:178283:227841,Cc1cc(C)c(C)c(-c2c(C)cc(OCC3CCOC3)cc2C)c1C,LXYUJBXODQKRFM-UHFFFAOYSA-N
rxn:4:218326:224305,Cc1ccc2[nH]nnc2c1-c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1F,SHHLEZZYWYOEHA-UHFFFAOYSA-N
rxn:4:189771:227118,Cc1cc(CN(C)C2CC2)ccc1-c1cc(Cl)cc(C2CC2)c1C,YKFGPCZVGLCIMW-UHFFFAOYSA-N
rxn:4:201299:227118,Cc1c(-c2ccc(CN(C)CC#N)cc2)cc(Cl)cc1C1CC1,QUBQEQRDVNVAMG-UHFFFAOYSA-N
rxn:4:182708:226344,COc1cc(-c2ccc3c(c2Cl)C(=O)OC3)c(C2CC2)cc1Cl,XRVTWIQKLDRCQW-UHFFFAOYSA-N
rxn:4:176353:228427,COC(=O)Oc1ccc(-c2ccc(OC)c(Cl)c2F)cc1,FGJUSYIHMUQLPE-UHFFFAOYSA-N
rxn:4:220263:224865,Cn1c(=O)n(Cc2ccc(-c3ccc(CCN4CCCCC4)cc3)cc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12,JEQXLXBAXMNEGM-UHFFFAOYSA-N
rxn:4:217231:223919,CN(C(=O)c1ccc(-c2cccc3[nH]nc(C#N)c23)cc1Cl)C1CCCCC1,DJOAHCOIBNVHNW-UHFFFAOYSA-N
rxn:4:197491:228216,CCc1c[nH]c2cc(Cl)c(-c3cncc(C4CC4)c3Cl)cc12,DKOVNGFNOZHELF-UHFFFAOYSA-N
rxn:4:220564:223262,CNC(=O)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,DRTJILKIYRIPDR-UHFFFAOYSA-N
rxn:4:176506:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2cc(F)ccc2CC(=O)C(F)(F)F)c1,QOSAOFCOKXBOKS-UHFFFAOYSA-N
rxn:4:217491:224170,Cc1c(-c2ccc(OCCCN3CCCC3)c(Cl)c2)ccc2c(C#N)n[nH]c12,NOSYDNUKHAHOHV-UHFFFAOYSA-N
rxn:4:217293:226422,N#Cc1cnc2[nH]cc(-c3cc(F)ccc3N3CCCC3)c2c1Cl,AOUQKNOYWGECKI-UHFFFAOYSA-N
rxn:4:181865:227793,C[Si](C)(C)c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1F,BPPRDNQZAFQYBG-UHFFFAOYSA-N
rxn:4:218184:224714,CCCCOc1ccc(-c2c(F)c(F)cc3nn[nH]c23)cc1C(F)(F)F,NBOZIJATVULESK-UHFFFAOYSA-N
rxn:4:174721:228958,O=C(CC(=O)C(F)F)c1ccc(-c2ccc(F)c(F)c2Cl)cc1,AEOOORXZAXOSOD-UHFFFAOYSA-N
rxn:4:189741:226339,CN(C(=O)c1ccc(-c2cc(C#N)cc(Cl)c2C2CC2)c(Cl)c1)c1ccccc1F,VKJNNSFJOUAWDV-UHFFFAOYSA-N
rxn:4:217468:226340,COc1nc(Cl)nc2c(-c3cc(C#N)cc(C4CC4)c3Cl)c[nH]c12,KKAMXNDWNJSCPU-UHFFFAOYSA-N
rxn:4:217536:227831,CCc1c(C)cc(-c2cn(CC)c3c(Cl)ncnc23)cc1C,IQPZCDVAZHBQDC-UHFFFAOYSA-N
rxn:4:215474:224256,Cc1cc(-c2ccc(Cl)c(C(=O)N3CCCCC3C)c2)cnc1C1(C(F)(F)F)N=N1,JLCQQRIUXPBZEA-UHFFFAOYSA-N
rxn:4:211856:227071,COCc1cc(C)c(-c2ccc3c(Cl)ncnc3c2F)c(C)c1,JHZDSCUYAQYOMZ-UHFFFAOYSA-N
rxn:4:188069:227323,CCC(C)c1cc(-c2ccc(OCC#N)c(Cl)c2)cnc1Cl,JOVHUEDESRBFIO-UHFFFAOYSA-N
rxn:4:188249:228865,CCOc1cnc(-c2cc(Cl)cc(C#N)c2OC(C)=O)cn1,SJCVTTRDSIPHRE-UHFFFAOYSA-N
rxn:4:217221:228500,O=[N+]([O-])c1ccc(-c2cnc(C(F)(F)F)nc2)c2nonc12,OEPHUJBGVSVGMJ-UHFFFAOYSA-N
rxn:4:220564:223647,COc1cc(COc2ccc(-c3n[nH]c([N+](=O)[O-])n3)cc2Cl)cc(OC)c1,ODLXOTGUTIWAFQ-UHFFFAOYSA-N
rxn:4:178768:224082,CCC(C(=O)OC(C)(C)C)c1cccc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c1,WKUNZLDMHMYBRE-UHFFFAOYSA-N
rxn:4:208320:226354,COc1cc(-c2cc(C)c(C#N)nc2Cl)c(Cl)c(C2CC2)c1,QYRKDRKBAIJIEY-UHFFFAOYSA-N
rxn:4:207305:226435,COc1cc(-c2ccc(-n3cccc3)cc2Cl)c2ccnc(C#N)c2c1,ATNXNEDUYZNALW-UHFFFAOYSA-N
rxn:4:207248:227101,COC(=O)c1cc(-c2cc(C)c(C3CC3)cc2Cl)cc2[nH]nc(Cl)c12,IOYOPSVISAMQQE-UHFFFAOYSA-N
rxn:4:220686:223568,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(-c3ccc(-c4nn[nH]n4)cc3Cl)cnc21,SMPSHXDVTXZCKP-UHFFFAOYSA-N
rxn:4:205248:224833,CCc1ccc(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c(C#N)n1,VQDZHTUAMSNDFA-UHFFFAOYSA-N
rxn:4:194522:222400,CC(C)CN1CCc2c1ccc(-c1ccc(C(=O)Nc3nnn[nH]3)cc1)c2Cl,JMIYGJWKZFMPDQ-UHFFFAOYSA-N
rxn:4:181848:226659,C[Si](C)(C)c1cccc(-c2cnc(N3CCCC3)c(Cl)c2)c1Cl,OCHNJGXSHAKNAX-UHFFFAOYSA-N
rxn:4:180292:222400,Cc1ccccc1Cc1cccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1,RBMBDJKULCWAOA-UHFFFAOYSA-N
rxn:4:198200:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2c[n+]([O-])ccc2Cl)c1F,IEHKDCAYVSBQGE-UHFFFAOYSA-N
rxn:4:212056:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(Cl)c2[nH]nc(C)c12,UCIVBYZSMXYALS-UHFFFAOYSA-N
rxn:4:210213:226043,COc1cn2cc(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])nc2cc1F,NPFKTGPSYXGORX-UHFFFAOYSA-N
rxn:4:188249:225856,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1cc(Cl)cc(-c2cnccn2)c1,DTFJERAKELEQQM-UHFFFAOYSA-N
rxn:4:220719:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc(-n2[nH]nnc2=O)cc1,QLXVKBMJPQZINT-UHFFFAOYSA-N
rxn:4:183127:226136,Cc1cc(C#N)c(-c2ccc3c(c2)C(=O)C(F)=CCC3)cc1C1CC1,NPFFTCBDRSZNQD-UHFFFAOYSA-N
rxn:4:221016:228486,O=[N+]([O-])c1cc(F)cc(-c2nnc3c(Cl)nccn23)c1,WSBYNLGXQJWKHE-UHFFFAOYSA-N
rxn:4:202978:227463,O=C([O-])[CH+]C=Cc1ncc(-c2cc(F)c(F)c3ccoc23)cn1,JOHJAFQZHKMFBS-UHFFFAOYSA-N
rxn:4:181360:227505,Cc1ccc(C(F)F)c(F)c1-c1ccc(/C=C/[N+](=O)[O-])cc1,YJKPATCFXLRCTO-CMDGGOBGSA-N
rxn:4:220843:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cnc2c([N+](=O)[O-])cnn2c1,SQRSCBBJMIOZGD-UHFFFAOYSA-N
rxn:4:221860:226021,[N-]=[N+]=Nc1ncc(-c2cc(Cl)ccc2OCC(F)(F)F)cn1,HJQALNCPKYCBIA-UHFFFAOYSA-N
rxn:4:201250:226877,COC(=O)c1cc(C#N)cc(-c2cccc(OC(F)(F)F)c2Cl)c1[N+](=O)[O-],ZCNJMKGEVUQWHQ-UHFFFAOYSA-N
rxn:4:182131:226043,COc1c(F)cc(Cl)c(-c2cc(OC)c3occc3c2)c1[N+](=O)[O-],RUIOKJXMYCHAMM-UHFFFAOYSA-N
rxn:4:206025:223874,Cc1cc(-c2c[nH]c(C(=O)N3CCCC3)c2)ccc1C(=O)OCc1ccccc1,WTJNCZDHVKPDRX-UHFFFAOYSA-N
rxn:4:195959:222948,OC1CCN(c2ncc(-c3cc(-c4cnco4)ccc3Cl)c(Cl)n2)CC1,MRZXYOSAKLGNDU-UHFFFAOYSA-N
rxn:4:218317:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c2nncn2c1,MNVINMBAPXAMQQ-UHFFFAOYSA-N
rxn:4:182019:226354,COc1cc(-c2ccc(C3CC(=O)CC(=O)C3)cc2)c(Cl)c(C2CC2)c1,CUUHKCXYUOAPTN-UHFFFAOYSA-N
rxn:4:204992:226336,N#CCc1cccc(-c2cc(C#N)c(C3CC3)cc2Cl)n1,RUJMCRPYUPUVBT-UHFFFAOYSA-N
rxn:4:217253:227100,Cc1cc(C2CC2)cc(F)c1-c1cccc2c(C#N)n[nH]c12,PJXHDDMRDMEYLF-UHFFFAOYSA-N
rxn:4:211759:227445,Clc1ncc(-c2ccc3c(Cl)cnnc3c2)cc1C1CCC1,WMRDKWBJOZVTAJ-UHFFFAOYSA-N
rxn:4:189741:223149,CCOc1cc2cn[nH]c2cc1-c1ccc(C(=O)N(C)c2ccccc2F)cc1Cl,QWJFTBPLNGKSCK-UHFFFAOYSA-N
rxn:4:217286:226352,Cc1cc(-c2c[nH]cc3c(C#N)cnc2-3)c(Cl)cc1OC(C)C,QGLKSLHHYGCTJA-UHFFFAOYSA-N
rxn:4:202849:226974,COC(=O)c1cc(-c2ccc3c(c2)COC3(C)C)c(C#N)[nH]1,XZGSTKLINOUSPX-UHFFFAOYSA-N
rxn:4:195161:228604,COc1cc(C)cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c1,JUMVXKBQAANQFS-UHFFFAOYSA-N
rxn:4:221032:228725,N#Cc1cc(F)cc(-c2nnc3c(Cl)[nH]cnc2-3)c1,DFDSWFVZRQYALN-UHFFFAOYSA-N
rxn:4:191396:223920,CN(C(=O)c1ccc(-c2cc(Cl)c(F)c(CC#N)c2F)c(Cl)c1)C1CCCCC1,WAXWUHDWEYSUKS-UHFFFAOYSA-N
rxn:4:198914:223228,CCC(=O)Nc1ccc(-c2cc(Cl)c3cc[nH]c3c2C)cc1,OUFQQEWFXYYOOB-UHFFFAOYSA-N
rxn:4:198914:225220,Cc1c(-c2cnc(N3CCCCC3C)c(Cl)c2)cc(Cl)c2cc[nH]c12,ZBYZLTHLSJFIHQ-UHFFFAOYSA-N
rxn:4:184295:226340,COCCOc1ccc(C#N)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1F,MRFAUYQXUVECML-UHFFFAOYSA-N
rxn:4:210675:223159,CCNC(=O)c1ccc(-c2cc(F)c3c(c2)nc(Cl)n3C(C)C)cc1Cl,HHNIPJPSGIFMOL-UHFFFAOYSA-N
rxn:4:215320:226860,N#Cc1ncc([N+](=O)[O-])cc1-c1cc(Cl)ccc1OC(F)(F)F,IKYMOWNWIHKTQA-UHFFFAOYSA-N
rxn:4:216372:228144,CCCc1ccc(-c2nc([N+](=O)[O-])c[nH]2)c(F)n1,YEZAQLCDNYVYKO-UHFFFAOYSA-N
rxn:4:214481:228293,CN(C)CCn1cc(-c2ccc(-n3cc(C(=O)C(F)(F)F)nn3)cc2F)cn1,YXRGNXCKGQIQRI-UHFFFAOYSA-N
rxn:4:208320:226352,Cc1cc(-c2cc(C)c(C#N)nc2Cl)c(Cl)cc1OC(C)C,BUKUJCGRVAJIDU-UHFFFAOYSA-N
rxn:4:177689:222400,CC(C)CCc1ccc(F)c(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1,XZMNCFFEUGEZGJ-UHFFFAOYSA-N
rxn:4:192443:225815,O=c1occn1Cc1c(F)cc(-c2ccc(C3CC3)cc2C(F)(F)F)cc1F,CAQZEGCALBBOGN-UHFFFAOYSA-N
rxn:4:197033:228014,Cc1ccc(N2CCCCC2=O)cc1-c1cccc(C2CC2)c1Cl,GSMVCVXDTQJDSP-UHFFFAOYSA-N
rxn:4:211645:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cc(F)cc3[nH]nc(Cl)c23)c1F,GLXWCEZLCIDHGL-UHFFFAOYSA-N
rxn:4:219804:226677,O=C(Cn1ncnn1)c1ccc(-c2ccc(Cl)cc2-n2ccnc2)cc1Cl,POOOPJHSRKWBLO-UHFFFAOYSA-N
rxn:4:175037:226340,COc1cc(OCC(C)=O)ccc1-c1cc(C#N)cc(C2CC2)c1Cl,DNRVGGJXAPHYNU-UHFFFAOYSA-N
rxn:2:82116:90520,CCc1nnnn1-c1ccc(NC(CC)c2ccccc2OC(C)C)cc1OC,WYJHUIPKOGOROM-UHFFFAOYSA-N
rxn:2:68063:142966,CCn1c(NC2CCc3c(-c4c(C)cc(OC)cc4OC)cccc32)n[nH]c1=O,GTOVJTNFFAECAZ-UHFFFAOYSA-N
rxn:2:153842:86683,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ncn3c2C(C)CCC3)C(C)C)cc1,XSOYFVXGHUGWJO-UHFFFAOYSA-N
rxn:2:85273:137693,CCC(c1cn[nH]c1)n1cc(NC(CC(C)C)c2cc(C)ccc2C)cn1,ZPTSRRWIFDLQMU-UHFFFAOYSA-N
rxn:2:121000:130245,Cc1cccc(C(Nc2[nH]nc(C3CCCCCC3)c2C)C2(C)CC2)c1C,KKACYAHNAIOJBW-UHFFFAOYSA-N
rxn:2:169783:122449,CCC(Nc1ccc(Oc2cccc(C(C)(C)C)c2)cc1)c1nnn[nH]1,FGRIICSFKJCUPL-UHFFFAOYSA-N
rxn:2:141947:122449,CCC(Nc1nc2cc[nH]c2cc1C1CC1)c1nnn[nH]1,YRXWXAXMIXFFNB-UHFFFAOYSA-N
rxn:2:73951:76659,Cc1ccc(OC(C)C)c(C(Nc2cn[nH]c(=O)c2)C2CC2)c1,XDGOLPNTXXJUGS-UHFFFAOYSA-N
rxn:2:92424:171980,COc1ccc2c(NC(C)c3ccc(-c4cc5nccnc5cc4C)c(C)c3)cnnc2c1,KILRSWOUQZEULE-UHFFFAOYSA-N
rxn:2:104126:171680,CCOc1cc(-c2ccc3c(c2)C(Nc2ccc(C(C)C)n(CC)c2=O)CCC3)ccc1OC,ZROMRNFGIPGVGP-UHFFFAOYSA-N
rxn:2:153842:104272,Cc1cc(=O)[nH]nc1-c1ccc(NC(CCC(C)C)c2ccoc2)cc1,LEUBEJYPUDQKIL-UHFFFAOYSA-N
rxn:2:148704:92086,CC(C)(C)CCC(Nc1ccc2c(c1)-n1nnnc1C(F)(F)O2)c1ccccc1,SWALTIOIMCXOHA-UHFFFAOYSA-N
rxn:2:115473:162917,CCc1ccc2c(NC(C)c3ccc(-c4ccc5ncc(OC)nc5c4)c(C)c3)ncnn12,NYEZZCXBHADXLT-UHFFFAOYSA-N
rxn:2:119782:143259,Cc1c(C(Nc2cccn(COC(C)(C)C)c2=O)C(C)C)oc2ccccc12,PQLSSASOXUNUHO-UHFFFAOYSA-N
rxn:2:83611:156229,COc1cc2c(cc1-c1ccc3[nH]ncc3c1C)CCC2NCc1n[nH]c(=O)n1C1CC1,XZWHYTCFQMVSKG-UHFFFAOYSA-N
rxn:2:130925:143974,Cc1ccn2c(C(C)C)nnc2c1NC(C)c1cccc(-c2ccc3c(cnn3C)c2)c1C,WEZVTUQNHYBEAR-UHFFFAOYSA-N
rxn:2:132083:161340,CCc1ccc(NC(C)c2cc(-c3ccc(OC)c(OC)c3)on2)c(=O)n1C1CC1,LYDYASVFCRBYEL-UHFFFAOYSA-N
rxn:2:110360:168998,COc1cc(C)c(-c2ccc3c(c2)CCCC3Nn2c(=O)[nH][nH]c2=O)c(OC)c1,FOKURMKPSTUOTI-UHFFFAOYSA-N
rxn:2:135685:89884,CCn1nnnc1-c1ncccc1NC1CCCOc2c(C(C)C)cccc21,WLKYPITURPSMHT-UHFFFAOYSA-N
rxn:2:92749:141971,FC1(F)C2(CCC(Nc3nnn[nH]3)CC2)C12CC2,JKYSSTSAZDNTEH-UHFFFAOYSA-N
rxn:2:143189:169932,CCC(Nc1nc2c(ncn2N=O)c(=O)[nH]1)c1ccc(-c2cccc(OC)c2C)cc1,FTCMDXSGDHORLC-UHFFFAOYSA-N
rxn:2:143189:171280,CCC(Nc1nc2c(ncn2N=O)c(=O)[nH]1)c1ccc(-c2ccc3c(c2)ncn3CC)cc1,OTCVTLRXSXYIOV-UHFFFAOYSA-N
rxn:2:141847:170463,Cc1c(C)c2c(c(C)c1C(C)Nn1cnnn1)CCC2(C)C,SGGBWBYNZMKAAC-UHFFFAOYSA-N
rxn:2:166916:144754,Cc1ccc2c3c([nH]c2c1C)CC(Nc1c(N=O)c(=O)[nH]c2ncnn12)CC3,LKSUFDYSYSCIHT-UHFFFAOYSA-N
rxn:2:135685:88145,CCn1nnnc1-c1ncccc1NC1CC(C)Oc2c1cc(C)cc2C(C)(C)C,AQXNHJFMSOXEQM-UHFFFAOYSA-N
rxn:2:143189:171730,CCCC(Nc1nc2c(ncn2N=O)c(=O)[nH]1)c1ccc(-c2ccc3c(c2)CCO3)cc1,PMJQORROCZCRPI-UHFFFAOYSA-N
rxn:2:68063:86413,CCC(Nc1n[nH]c(=O)n1CC)c1cc(C)cc2c1OCCCC2,QLBWSNXNPDGEPM-UHFFFAOYSA-N
rxn:2:73954:147925,Cn1c(=O)cc2c3c(cccc31)C(Nc1nccn3c(CC4CC4)nnc13)c1ccccc1-2,ORLJHBGUNZSFGE-UHFFFAOYSA-N
rxn:2:68063:124247,CCn1c(NC2CCC(N3CCc4ccccc43)CC2)n[nH]c1=O,HFLPMEWQUGBHCX-UHFFFAOYSA-N
rxn:2:162611:167198,Cc1cc(C)c2cc3c(NC(C)c4ccc(-c5ccc6c(=O)nc[nH]c6c5)c(C)c4)noc3nc2c1,CQGDKNKEEPDSDR-UHFFFAOYSA-N
rxn:2:94850:91616,CCc1c(C2CCCCCC2)n[nH]c1NC1c2ccccc2CCC12CC2,LSOXOYQSPRUWGZ-UHFFFAOYSA-N
rxn:2:148549:147583,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(C)c1ccc(C)c2nccnc12,QDPQKUOQAVNZLF-UHFFFAOYSA-N
rxn:2:66976:125572,CC1CCCC(Nc2ncon2)CC1,CAENMDJJROJXQB-UHFFFAOYSA-N
rxn:2:146530:143974,Cc1c(-c2ccc3c(cnn3C)c2)cccc1C(C)Nc1cc(=O)[nH]c(Cc2ccccc2)n1,UTXBQZUINUVDJM-UHFFFAOYSA-N
rxn:2:70047:167491,CCc1c(C(C)C(C)C)n[nH]c1NC1CCCc2c1c1cccc3c1n2CCC3,KQRCLGPEIZNIKQ-UHFFFAOYSA-N
rxn:2:109375:173009,O=Nc1[nH]c(=O)[nH]c(=O)c1NC1CCC(c2ccc(-c3coc4ccccc34)cc2)CC1,MWRSMWNNZYFXEQ-UHFFFAOYSA-N
rxn:2:143829:169538,CCC(Nc1cc(=O)[nH]n1Cc1ccc(C)c(OC)c1)c1ccc(-c2cc3cc(OC)ccc3[nH]2)cc1,KDTMXBDYGNPHNY-UHFFFAOYSA-N
rxn:2:69594:145533,CCOc1cc(-c2ccc3c(c2)C(Nc2ccc(C(C)C)n(C4CC4)c2=O)CO3)ccc1OC,WUCWNIPWQMXJBA-UHFFFAOYSA-N
rxn:4:215354:226043,CCn1ncc([N+](=O)[O-])c1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],GWPFDKYVHDFOSG-UHFFFAOYSA-N
rxn:4:192565:226326,N#CC1(c2ccc(-c3cccc(C4(C#N)CC4)c3F)cc2Cl)CCC1,RNLRMPMMUKYQCP-UHFFFAOYSA-N
rxn:4:216453:226298,[N-]=[N+]=Nc1ccc(Cl)c(-c2ccc(F)cc2OCC2CC2)c1,NGDVOWBRQHXLTJ-UHFFFAOYSA-N
rxn:4:211693:225821,Cc1c(-c2ccc(C3CC3)c(C(F)(F)F)c2)cnc2ocnc12,WKYIOFKSHPHLDL-UHFFFAOYSA-N
rxn:4:217278:226259,CCCCOc1ccc(-c2cncc3c(C#N)c[nH]c23)cc1Cl,AKMOCWITSDDTFJ-UHFFFAOYSA-N
rxn:4:188447:228402,COC(=O)c1c(Cl)cc(-c2ccc(Cl)c(OC)c2F)cc1[N+](=O)[O-],HZSVTTNCQCNKMZ-UHFFFAOYSA-N
rxn:4:220299:228819,Cc1cc(Cl)cc(-c2cccc(Cc3nn[nH]n3)c2)c1F,AYADBKKNSQCFTR-UHFFFAOYSA-N
rxn:4:194805:227480,CCCOc1nccc(-c2ccc3c4c(cccc24)C(=O)N(OC(C)=O)C3=O)c1Cl,YIRUSZFTCPGSBU-UHFFFAOYSA-N
rxn:4:217914:225942,CC(C)c1ncc(-c2nc(Cl)n[nH]2)cc1C(F)(F)F,RWNNOZGVHCVXLK-UHFFFAOYSA-N
rxn:4:220564:227719,O=[N+]([O-])c1nc(-c2ccc(Cl)c(OC(F)F)c2)n[nH]1,PZMRUEXGRJABEB-UHFFFAOYSA-N
rxn:4:189741:223291,CN(C(=O)c1ccc(-c2ccc(-c3nn[nH]n3)cc2)c(Cl)c1)c1ccccc1F,ITOMCKVBTODIEK-UHFFFAOYSA-N
rxn:4:218508:226602,Cc1c(-c2cc(Cl)c(OC(C)C)cc2F)c(C)n2ncnc(Cl)c12,RYBPWMREHGECCB-UHFFFAOYSA-N
rxn:4:208160:228380,N#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])n2)c(F)c1Cl,ODDFJAWCDOLGOS-UHFFFAOYSA-N
rxn:4:218439:222655,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C(=O)NC2CCCCC2)c(Cl)c1,PDYPKMVDLJLOGX-UHFFFAOYSA-N
rxn:4:221021:228880,N#Cc1cc(-c2n[nH]c3c(Cl)ncnc23)cc(Cl)n1,VDLSUCWBRQUCQR-UHFFFAOYSA-N
rxn:4:212058:226043,COc1c(F)cc(Cl)c(-c2ccc3nc(Cl)n(C)c3c2)c1[N+](=O)[O-],UGLQNOHPEXFHQU-UHFFFAOYSA-N
rxn:4:207116:227480,CCCOc1nccc(-c2ccc3c(CC#N)c[nH]c3c2)c1Cl,SPXANRSGUGJBRO-UHFFFAOYSA-N
rxn:4:210207:222929,COc1cc(-c2cnc(Cl)c(N3CCC(O)CC3)c2)cc2n[nH]c(Cl)c12,SUJLAPSMDKXJNW-UHFFFAOYSA-N
rxn:4:217497:227101,Cc1cc(-c2cnc3c(C#N)cn(C)c3c2)c(Cl)cc1C1CC1,GVNWMYMJZQNCIZ-UHFFFAOYSA-N
rxn:4:195250:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(F)c(F)c(F)c2[N+](=O)[O-])c(F)c1Cl,USUQMOPSUUAGEN-UHFFFAOYSA-N
rxn:4:181550:226340,CC(=O)c1cc(C)c(Cl)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1,SESGVWPMONNWRK-UHFFFAOYSA-N
rxn:4:188459:228746,COC(=O)c1cc([N+](=O)[O-])c(-c2cccc(C#N)c2Cl)cc1Cl,FLMFMOIXTIQWRO-UHFFFAOYSA-N
rxn:4:211349:225883,Clc1cc(-c2coc3c(Cl)ncnc23)cnc1C1CCOCC1,QZFSJGDOKUOUIQ-UHFFFAOYSA-N
rxn:4:191803:228421,COc1cc(Cl)cc(-c2cc(F)ccc2C=C[N+](=O)[O-])c1F,GOXLXGUHQGVDCE-UHFFFAOYSA-N
rxn:4:205245:227445,CCc1cc(C#N)ncc1-c1cnc(Cl)c(C2CCC2)c1,OCDUYZZOVGJEGO-UHFFFAOYSA-N
rxn:4:177457:222400,Cc1cc(OCC2CC2)c(F)cc1-c1ccc(C(=O)Nc2nnn[nH]2)cc1,AXZDAVLUFPAJPA-UHFFFAOYSA-N
rxn:4:217478:226992,CCOC(C)c1ccc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)cc1,UNIGQXLPZAHSGW-UHFFFAOYSA-N
rxn:4:199042:228014,O=C1CCCc2cc(-c3cccc(C4CC4)c3Cl)cnc21,BNGABAIYPUDZIX-UHFFFAOYSA-N
rxn:4:191907:226068,Cc1cc(Cl)c(CC#N)cc1-c1c(C)cc(C(C)(C)C)cc1C,NNEFBDYGKLHODJ-UHFFFAOYSA-N
rxn:4:217257:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cnc(C#N)c2[nH]ccc12,FKZQXTPQTAEHKV-UHFFFAOYSA-N
rxn:4:192082:226059,CC(C)c1ccc(-c2cnc(OC3COC3)c(Cl)c2)c(C(C)C)c1,YQAIRHYXSJGHIF-UHFFFAOYSA-N
rxn:4:198914:227240,CC(=O)OCc1ccc(-c2cc(Cl)c3cc[nH]c3c2C)cc1,HMKKMNWBOYJHFY-UHFFFAOYSA-N
rxn:4:210292:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1F,IBNLMWJCMQNTMJ-UHFFFAOYSA-N
rxn:4:191916:223043,COc1nc(OC)c(-c2ccc(C(=O)NC3CC3)c(Cl)c2)cc1Cl,WYKMGBVYAOXNJB-UHFFFAOYSA-N
rxn:4:182709:223274,CNC(=O)c1ccc(-c2cc(Cl)cc3c2OCC3=O)c(Cl)c1,XOKNZKMVNHWHQV-UHFFFAOYSA-N
rxn:1:62499:14360,CC1(C)OB(CCCCn2cc(-c3ccc(I)c(F)c3F)nn2)OC1(C)C,HHTAAMDFCDEEDW-UHFFFAOYSA-N
rxn:1:60111:39366,Nc1ccc(O)cc1-c1cn(I)nn1,YTZBVJKIWSJVMY-UHFFFAOYSA-N
rxn:1:60198:32764,O=C(Nc1cccc(-c2cn(-c3c(I)ccnc3F)nn2)c1)C(Cl)Cl,AUSNNYZYKRMWFQ-UHFFFAOYSA-N
rxn:1:42403:26735,CC(C)c1ccccc1C#CCn1cc(C2CC(=O)N(c3ccc(I)c(Cl)n3)C2)nn1,OPIGLZPCTMOTHP-UHFFFAOYSA-N
rxn:1:59931:6442,CC1(C)OB(c2cnn(Cc3cn(-c4ccc(Br)c(Cl)c4Cl)nn3)c2)OC1(C)C,AZBNMWQVVTUADV-UHFFFAOYSA-N
rxn:1:57738:12243,COc1cc(Cl)c(-c2cn(CCCc3cc(Cl)cc(Cl)c3O)nn2)cc1Cl,JNHJDFGMBSLPOH-UHFFFAOYSA-N
rxn:1:55715:30313,CCn1ccc(-c2cn(CC3CC3c3cc(Cl)cc(Cl)c3O)nn2)n1,YFDDFKUVQXPVHS-UHFFFAOYSA-N
rxn:1:57744:7334,CC(O)(Cc1cn(CCCc2cc(Br)cc(Br)c2O)nn1)c1ccc(Cl)cc1Cl,SWKYFQVXSIWSGO-UHFFFAOYSA-N
rxn:1:47019:7771,Oc1c(F)cccc1C(O)C(O)Cn1cc(-c2c[nH]c3c(Br)cccc23)nn1,SRFJTZRUAQTBEO-UHFFFAOYSA-N
rxn:1:42846:23620,CC(CCI)c1cn(CC#Cc2c[nH]c3c(Cl)ncnc23)nn1,GQGFUZOQDRDRQM-UHFFFAOYSA-N
rxn:1:59518:39550,Oc1c(CCCCn2cc(-c3cc(Br)co3)nn2)cc(Cl)c2cccnc12,VMLDXMXPXSJUCU-UHFFFAOYSA-N
rxn:1:41496:31214,CC1(C)OB(c2ccc(C=CCn3cc(CBr)nn3)nc2)OC1(C)C,BMGIBAGGTJKCMZ-UHFFFAOYSA-N
rxn:1:48155:25656,Cc1ccc(N2CC(c3cn(CC(O)C(O)c4ncc(Br)cn4)nn3)CC2=O)cc1I,MUDIPQZCJXZNLK-UHFFFAOYSA-N
rxn:1:40941:3038,Cc1ccc(Br)cc1C1(c2cn(CC3(CC#N)CC3)nn2)CC1,CMQZWFOCMLROMV-UHFFFAOYSA-N
rxn:1:43373:5570,CCCC(c1cnn[nH]1)n1cc(C(C)(C)Oc2ccccc2I)nn1,IDRXCKSIVWCOLS-UHFFFAOYSA-N
rxn:1:57329:18484,CC(C)c1cn(Cc2cn(CCCc3c(O)cccc3Br)nn2)nc1Br,KVVZLYQGXXSWRN-UHFFFAOYSA-N
rxn:1:62305:846,Brc1ccc(-n2cc(Cn3cc(I)cn3)nn2)cn1,DJKKWOIYZHYOPP-UHFFFAOYSA-N
rxn:1:62374:1598,C[C@H](c1ccccc1Br)n1cc(C(C#N)O[Si](C)(C)C)nn1,NINCHRJGAPPGOY-ZRKZCGFPSA-N
rxn:1:59968:28670,NC(CCC(F)(F)F)c1cn(C2=C(Br)C(=O)OC2)nn1,JTRMMJIJIRQDIN-UHFFFAOYSA-N
rxn:1:60111:23837,N[C@@H]1CC[C@H]1c1cn(I)nn1,ALZZXQFVQGXJEE-RFZPGFLSSA-N
rxn:1:62688:3,CCNc1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)nn1,BGRFDVXIQHTAEZ-UHFFFAOYSA-N
rxn:1:59912:6348,O=C(Cl)OC1(c2cn(Cc3cc(Br)cnc3Br)nn2)CCOC1,ODLKDVYNBKIHOK-UHFFFAOYSA-N
rxn:1:40941:8624,N#CCC1(Cn2cc(C3(n4cc(Br)cn4)CC3)nn2)CC1,NKUSBOVDEIMPAR-UHFFFAOYSA-N
rxn:1:49163:39262,OCC1(Cc2cn(-c3cc(CCl)cnc3Cl)nn2)CCC1,JHMHWRFTQOCUGH-UHFFFAOYSA-N
rxn:1:43697:22557,O=c1cc(Cl)n(Cc2cccc(-c3cn(-c4cc(Cl)ccc4I)nn3)c2)[nH]1,FYDVTUZHFMZBPD-UHFFFAOYSA-N
rxn:1:41824:39921,Cc1cc(C=CCn2cc(-c3ccc(I)nn3)nn2)c(C)n1-c1cccc(Cl)c1Cl,QLOLZMVCBWLFIQ-UHFFFAOYSA-N
rxn:1:62649:16328,CCCc1c(-c2cn(-c3cn[nH]c(=O)c3Br)nn2)cnn1-c1ccc(F)cc1Br,URHYZYQEHCZZDH-UHFFFAOYSA-N
rxn:1:57329:22481,Oc1cccc(Br)c1CCCn1cc(-c2cccc(Cn3ncc(C4CC4)c3I)c2)nn1,NADSZEIILKKZDO-UHFFFAOYSA-N
rxn:1:60111:39850,NC(c1cn(I)nn1)c1ccco1,OCHFGBDKTFRZHO-UHFFFAOYSA-N
rxn:1:62688:7075,CN1CCN(c2ncccc2-c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,IBNOCGUYBVRSOQ-UHFFFAOYSA-N
rxn:1:62863:5197,CCC(Cc1cn(-c2nonc2NC(=O)CCl)nn1)c1cc(Br)ccc1OC,BNXVOECMFCTUJS-UHFFFAOYSA-N
rxn:1:51538:6467,CC1(C)OB(c2cnn(CCc3cn(CC(=O)Cl)nn3)c2)OC1(C)C,UJUUXGUOTVJAOZ-UHFFFAOYSA-N
rxn:1:59206:2700,Oc1c(Cl)cc(Cl)cc1CCCCn1cc(-c2cnc(Cl)c(Cl)c2)nn1,QFHNGBOHXKCYCH-UHFFFAOYSA-N
rxn:1:51156:5455,O=C(Cl)O[C@@H]1CCC[C@@H]1n1cc(-c2cc(Br)cc(CBr)c2)nn1,USBSMZVGWRXKNW-UONOGXRCSA-N
rxn:1:59986:12184,FC(F)C1(c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)CCCC1,ADPVVPPSBJJREO-UHFFFAOYSA-N
rxn:1:41727:17775,O=C1Nc2c(-c3cn(CC=Cc4c(Br)cccc4Br)nn3)cc(O)cc2C12CCC2,OUNPPIVGJIESFX-UHFFFAOYSA-N
rxn:1:65328:32133,C[Si](C)(C)Oc1cc(Br)cc(-c2cn(CCBr)nn2)c1,OQTFSRNCPMIWNI-UHFFFAOYSA-N
rxn:1:60181:22798,CC(C)Cc1nn(-c2cncc(-c3cn([C@H]4COC[C@@H]4O)nn3)c2)c(Br)c1I,CSNTWZBKJMDXLH-HOTGVXAUSA-N
rxn:1:61837:7341,Oc1nc(Br)ccc1-c1cn(-c2cncc(Cl)n2)nn1,GWMZHOBWPSROCM-UHFFFAOYSA-N
rxn:4:210264:226907,O=[N+]([O-])c1cnc2cc(-c3cccc4c3CCC43CC3)ccc2c1Cl,BUYGTSRYHABFDL-UHFFFAOYSA-N
rxn:4:218282:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(C)c2[nH]nnc12,XOJYVTBWIAJTKY-UHFFFAOYSA-N
rxn:4:212362:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc(C)c2[nH]nc(C)c2c1,RLWMQXALTTXLOV-UHFFFAOYSA-N
rxn:4:212140:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc(F)c(C)c2[nH]ncc12,PGCRFXRUHKHOGJ-UHFFFAOYSA-N
rxn:4:202978:223366,O=C([O-])[CH+]C=Cc1ncc(-c2cc(Cl)c3cn[nH]c3c2)cn1,LRGZHQBYRBESFV-UHFFFAOYSA-N
rxn:4:183126:223920,CN(C(=O)c1ccc(-c2ccc3c(c2)C2(CC2)CC3=O)c(Cl)c1)C1CCCCC1,FQEKTYNQYRZXME-UHFFFAOYSA-N
rxn:4:218057:228147,CCCc1cc(-c2cc(Cl)cc3n[nH]nc23)cnc1Cl,AVPGADPFKNFNJP-UHFFFAOYSA-N
rxn:4:198914:224305,Cc1c(-c2ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c2F)cc(Cl)c2cc[nH]c12,XCPUQAFEUGSNMY-UHFFFAOYSA-N
rxn:4:198914:226352,Cc1cc(-c2cc(Cl)c3cc[nH]c3c2C)c(Cl)cc1OC(C)C,XDZWGPMUVLUGIV-UHFFFAOYSA-N
rxn:4:208320:223386,Cc1cc(-c2cc(/C=N/O)ccc2Cl)c(Cl)nc1C#N,IUOMWZQIKNZKNX-CNHKJKLMSA-N
rxn:4:215373:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cnc(C2(C(F)(F)F)N=N2)c(F)c1,ULRPIWSRSDVDRJ-UHFFFAOYSA-N
rxn:4:197724:224704,CC1CCN(c2cc(-c3ccc4c(c3)C(=O)C(=O)N4C(C)C)cc(F)c2F)CC1,LHHGNCXDIKEODH-UHFFFAOYSA-N
rxn:4:179549:226340,CC(C)Oc1cccc(-c2cc(C#N)cc(C3CC3)c2Cl)c1Cl,WXMBCLCSZICPJJ-UHFFFAOYSA-N
rxn:4:218132:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(Cl)ccc2nn[nH]c12,GLDJPFFAEZZSBX-UHFFFAOYSA-N
rxn:4:181870:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(F)c([Si](C)(C)C)c1Cl,WEVXKCAAWNYOSK-UHFFFAOYSA-N
rxn:4:218099:227445,Clc1ncc(-c2cc(Cl)c3[nH]nnc3c2)cc1C1CCC1,BDQAFEFQBATFAH-UHFFFAOYSA-N
rxn:4:203023:227111,CC(=O)Cc1ncc(-c2c(C)cc(C3CC3)cc2Cl)cc1[N+](=O)[O-],CEVJVZBWOJJNBM-UHFFFAOYSA-N
rxn:4:181922:226780,COc1c(F)cc(-c2c(F)c(F)c([Si](C)(C)C)c(F)c2F)c(OC)c1Cl,KFJABCAYGITFLJ-UHFFFAOYSA-N
rxn:4:202978:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cnc(C=C[CH+]C(=O)[O-])nc1,NGXFBRCMCMHEQV-UHFFFAOYSA-N
rxn:4:217236:224833,N#Cc1nccc2[nH]cc(-c3cc(-c4ncon4)cc(C(F)(F)F)c3)c12,WMOAXGYQCQMMGX-UHFFFAOYSA-N
rxn:4:215473:225634,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(N2CCCCC2)c(C)c1,CIMPBWAGZVIXGT-UHFFFAOYSA-N
rxn:4:218439:226203,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc2c(cnn2C2CC2)c1,COYKEWXUXDEKRM-UHFFFAOYSA-N
rxn:4:218164:225311,FC(F)(F)c1cc(-c2c[nH]c3c(Cl)ncnc23)c(Cl)cc1C1CC1,PUNXUJYWWRYDLO-UHFFFAOYSA-N
rxn:4:210028:225283,CCC(C)c1cc(-c2cccc3c(Cl)c(C#N)cnc23)cnc1C(F)(F)F,QTUJGYKZKRKGRY-UHFFFAOYSA-N
rxn:4:188069:226854,COc1ccc(F)c(-c2ccc(OCC#N)c(Cl)c2)c1[N+](=O)[O-],XDOOYMFTYZDOTE-UHFFFAOYSA-N
rxn:4:181363:227501,Cc1c(F)cc(C(F)F)cc1-c1ccc(C=C[N+](=O)[O-])cc1,ZTGQSYNMHRWDOR-UHFFFAOYSA-N
rxn:4:191333:226448,N#CCc1ccc(-c2cnc(Cl)c(C3CCCC3)c2)cc1Cl,IEEZVUYNQHMVAU-UHFFFAOYSA-N
rxn:4:220564:226842,O=C(c1cncc(-c2n[nH]c([N+](=O)[O-])n2)c1)C(F)(F)F,FFJRBNJQDJSQEB-UHFFFAOYSA-N
rxn:4:210207:226188,COc1cc(-c2cc(C)c([Si](C)(C)C)cc2C)cc2n[nH]c(Cl)c12,XPWWNQSKTUWGPP-UHFFFAOYSA-N
rxn:4:191445:227101,CC(=O)Oc1ccc(-c2cc(C)c(C3CC3)cc2Cl)nc1,UBJNGPQKPHXXAN-UHFFFAOYSA-N
rxn:4:181711:226043,COc1c(F)cc(Cl)c(-c2ccc(C3CCC(=O)O3)cc2)c1[N+](=O)[O-],QEPBCGDXOVEJJS-UHFFFAOYSA-N
rxn:4:216891:227798,C[Si](C)(C)c1n[nH]nc1-c1ccc(Cl)c([N+](=O)[O-])c1F,GBFVTVAOPXKFPS-UHFFFAOYSA-N
rxn:4:218439:225859,Cc1[nH]c2c(Cl)ncnc2c1-c1cnc(N2CCCCC2)c(Cl)c1,OWDLVIFQPUQSQN-UHFFFAOYSA-N
rxn:4:211535:227445,Clc1ncc(-c2cc(Cl)c3cncn3c2)cc1C1CCC1,HGLSHTAVBZDWLF-UHFFFAOYSA-N
rxn:4:210209:228216,COc1cc(-c2cncc(C3CC3)c2Cl)cn2ncc(Cl)c12,YYPASEBGJQNART-UHFFFAOYSA-N
rxn:4:210264:227121,CC(C)(C)c1ccc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3c2)c(Cl)c1,PDQSHYCIXJOPHK-UHFFFAOYSA-N
rxn:4:218439:226894,Cc1[nH]c2c(Cl)ncnc2c1-c1cc(Cl)c(F)cc1C(F)(F)F,CNRVUAMACYYDNK-UHFFFAOYSA-N
rxn:4:180413:223366,Cc1cc(C(=O)c2ccc(-c3cc(Cl)c4cn[nH]c4c3)cc2)c(C)cc1Cl,RPBGSJLVHZGSTA-UHFFFAOYSA-N
rxn:4:195792:226337,N#Cc1cc(C2CC2)cc(-c2cncc(C3CC3)c2Cl)c1Cl,GCOGVWQOCDTDKJ-UHFFFAOYSA-N
rxn:4:191360:223922,CN(C(=O)c1cc(-c2cc(CC#N)c(Cl)cc2F)ccc1Cl)C1CCCCC1,DABWSLGFWUBSOQ-UHFFFAOYSA-N
rxn:4:190601:222878,COc1cc2c(cc1-c1ccc(F)c(C(=O)NC(C)(C)C)c1)oc(=O)n2CC(F)F,BEQVVARCKCBBNM-UHFFFAOYSA-N
rxn:4:194805:226543,CCCOc1ccc(F)c(-c2ccc3c4c(cccc24)C(=O)N(OC(C)=O)C3=O)c1F,RBGWANJEFZEFOX-UHFFFAOYSA-N
rxn:4:215473:224005,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(-c2ccccc2C(F)(F)F)c1,JFCDTYLESSABFT-UHFFFAOYSA-N
rxn:4:185770:227505,NOCCOc1ccc(-c2ccc(/C=C/[N+](=O)[O-])cc2)cc1Cl,YSTPNPYPTHMPJS-BQYQJAHWSA-N
rxn:4:183104:224652,Cc1cc2c(cc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1)C(=O)CCO2,MFRNYSAYWWCHOY-UHFFFAOYSA-N
rxn:4:205940:227949,Cc1cc(-c2ccc(C3CCOC3)nc2C#N)cc(C)c1C#N,YDDVZESIUFAIPJ-UHFFFAOYSA-N
rxn:4:220686:226830,Cc1cc(Cl)c(C(F)(F)F)cc1-c1ccc(-c2nn[nH]n2)cc1Cl,JFLXFQXSWWSSRD-UHFFFAOYSA-N
rxn:4:197725:224988,CCN1C(=O)C(=O)c2cc(-c3ccc(C4CC4)cc3-n3ccnc3)cc(C)c21,ZQLIPYCZQHAZOB-UHFFFAOYSA-N
rxn:4:220831:227250,CCCOc1cc(Cl)ccc1-c1cc(C#N)cc2nn[nH]c12,LIPRAVXGSJPNGQ-UHFFFAOYSA-N
rxn:4:195924:223811,Clc1cc(-c2cc(Cl)c(-c3ccoc3)cn2)ccc1CN1CCC2(CC1)OCCO2,KRHKXGJZJWNEFT-UHFFFAOYSA-N
rxn:4:217698:226710,Cc1nc(Cl)c2c(-c3ccc(F)c([Si](C)(C)C)c3F)cn(C3CC3)c2n1,DXFMTLRJMAIAQY-UHFFFAOYSA-N
rxn:4:178312:223366,CC(C)Oc1cc(C(C)(C)C)ccc1-c1cc(Cl)c2cn[nH]c2c1,JXVSDMJJZRHMAB-UHFFFAOYSA-N
rxn:4:186240:222620,COc1ccc(CNc2ccc(-c3cc(CC#N)ccc3OC(C)C)cc2)cc1,GWSSXHKZXCHNNI-UHFFFAOYSA-N
rxn:4:182709:228308,CCOc1ncc(-c2cc(Cl)cc3c2OCC3=O)c(C)n1,VZLYZKZXTQTLDM-UHFFFAOYSA-N
rxn:4:202905:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cnc(CC#N)c(C(F)(F)F)c1,FBGOKELTQVZLFF-UHFFFAOYSA-N
rxn:4:191767:228216,COc1ccc(-c2cncc(C3CC3)c2Cl)c(Cl)c1[N+](=O)[O-],RMEGVRMLFFWHQT-UHFFFAOYSA-N
rxn:4:191719:227668,COc1c(F)cc(-c2ccc(C=C[N+](=O)[O-])cc2)c(C)c1F,DTAOUILLWZTPOQ-UHFFFAOYSA-N
rxn:4:181853:223043,CC(C)(C)c1ccc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)c(Cl)c1,QJUPXGNGTIOGDG-UHFFFAOYSA-N
rxn:4:181848:226448,C[Si](C)(C)c1cccc(-c2cnc(Cl)c(C3CCCC3)c2)c1Cl,VUGWFUILEKTXAE-UHFFFAOYSA-N
rxn:4:188621:228380,CCOc1c([N+](=O)[O-])ccc(F)c1-c1ccc(C#N)c(Cl)c1F,VSYHLCQKGXAPRM-UHFFFAOYSA-N
rxn:4:218184:226710,C[Si](C)(C)c1c(F)ccc(-c2c(F)c(F)cc3nn[nH]c23)c1F,RACUKWLSERIPBE-UHFFFAOYSA-N
rxn:4:211859:226154,COc1cc(C(C)(C)C)ccc1-c1c(F)cc2c(Cl)ncnc2c1F,GSELVKJLRNFBOW-UHFFFAOYSA-N
rxn:4:205105:226043,COc1c(F)cc(Cl)c(-c2cn(C)nc2OC(F)F)c1[N+](=O)[O-],YUIXNZCUEPHLOF-UHFFFAOYSA-N
rxn:4:175513:226326,CC(=O)c1ccc(-c2cccc(C3(C#N)CC3)c2F)cc1OCC(C)C,SUUTVFZJSUSZRA-UHFFFAOYSA-N
rxn:4:219804:227318,CC(C)Cc1ncc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)cc1Cl,UIZXQBGXYPVPKZ-UHFFFAOYSA-N
rxn:4:210207:224985,COc1cc(-c2ccc(C3CC3)c(-n3cccn3)c2)cc2n[nH]c(Cl)c12,NXQIVTQXZXWKGS-UHFFFAOYSA-N
rxn:4:210375:227335,CC(=O)c1c[nH]c2c(-c3ccc(Cl)cc3OC(C)C)cnc(Cl)c12,AHNSAKKSPLHMHQ-UHFFFAOYSA-N
rxn:4:205180:224652,Cc1c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc(C#N)n1C(F)F,RMFJFLLBFHZDIQ-UHFFFAOYSA-N
rxn:4:218189:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cnc3c[nH]cnc2-3)c(F)c1Cl,LCWLHKUMKXCGTH-UHFFFAOYSA-N
rxn:4:178751:227787,O=C(c1c(Cl)cccc1-c1cc(Cl)c(F)c([N+](=O)[O-])c1)C(F)(F)F,AINLVNVFUWXBPU-UHFFFAOYSA-N
rxn:4:220686:224202,Cc1cc(Cl)c(-c2ccc(-c3nn[nH]n3)cc2Cl)cc1OCc1cccnc1,FMNYCCOVLJLCPN-UHFFFAOYSA-N
rxn:4:208159:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)cnc1[N+](=O)[O-],ZESIICHIMAGODZ-UHFFFAOYSA-N
rxn:4:191431:227780,N#Cc1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)c(F)c1C(F)(F)F,SUJPPXBBFICSAZ-UHFFFAOYSA-N
rxn:4:221056:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(C)c2nnnn2c1,FIVGFSYXSQVSDO-UHFFFAOYSA-N
rxn:4:210051:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc2c(C(F)(F)F)n[nH]c2c1,VGSSFGXLRAKXOY-UHFFFAOYSA-N
rxn:4:210294:227480,CCCOc1nccc(-c2cc(F)c3c(Cl)nccc3c2[N+](=O)[O-])c1Cl,YISWZOBFRBMLNQ-UHFFFAOYSA-N
rxn:4:181848:223984,C[Si](C)(C)c1cccc(-c2ccc(Oc3ccc(F)cc3[N+](=O)[O-])cc2)c1Cl,LEWBUROTPOPCQM-UHFFFAOYSA-N
rxn:5:198631:223456:227985,Cc1nc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(F)c(C(C)C)c3)c2o1,TWBIFYKNRZIZQJ-UHFFFAOYSA-N
rxn:5:182898:223456:227293,CC(C)(C)Oc1cncc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CCC3)c1,UXJNATSEQXWAIV-UHFFFAOYSA-N
rxn:5:181739:223456:227717,O=c1ccc(-c2cccc(-c3ccc(-c4ccc(F)cc4OC(F)F)cc3)c2)n[nH]1,HRORWENFZNFHHT-UHFFFAOYSA-N
rxn:5:192169:223456:226360,CC(C)Oc1cc(-c2cccc(-c3ccnn3C)c2)cnc1-c1ccc(=O)[nH]n1,TYVOHLQJHWMZSH-UHFFFAOYSA-N
rxn:5:181284:223365:223456,CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc3[nH]ncc3cc2F)c1,OXGOMYGQWUUNIC-UHFFFAOYSA-N
rxn:5:196331:223456:228396,COc1cc(F)c(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)n3)cc2)c(F)c1,DDEFQJFJXIWITP-UHFFFAOYSA-N
rxn:5:198425:223456:227130,O=c1ccc(-c2cc(-c3ccc(-c4ccoc4)cc3)cc3cnoc23)n[nH]1,VVHWPAYZNLAWDE-UHFFFAOYSA-N
rxn:5:198638:226068:223456,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,HAEUGVBFFZNQAY-UHFFFAOYSA-N
rxn:5:180233:223456:228763,CCc1c(F)cncc1-c1ccc(C(=O)c2ccc(-c3ccc(=O)[nH]n3)cc2)cc1C,HYBANUCLRWUXSY-UHFFFAOYSA-N
rxn:5:194946:225816:227952,Cc1cc(-c2cccc(-c3cc(C4CC4)ccc3C(F)(F)F)c2C#N)c(C)cc1C#N,DCKNRNQDLLWALM-UHFFFAOYSA-N
rxn:5:198655:223456:227989,CC#Cc1ccc(F)c(-c2ccc3c(-c4ccc(=O)[nH]n4)ccnc3c2)c1,WZOKUKZDXMCQBK-UHFFFAOYSA-N
rxn:5:178981:223456:223297,COCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc2cc(C)ccc2[nH]1,BLWUSLPCOJZHJP-UHFFFAOYSA-N
rxn:5:192955:223456:226179,COc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2cncc(C3CCCCC3)c2)c1,VVQSBVNSXSYVSK-UHFFFAOYSA-N
rxn:5:180880:228707:223456,C#Cc1cc(-c2cnn(C(C)(C)C)c2)cc(-c2ccc(=O)[nH]n2)c1,QFJNFBSDGFACSZ-UHFFFAOYSA-N
rxn:5:191357:223456:227115,COC(=O)c1[nH]cc(-c2cc(C)c(C3CC3)cc2F)c1-c1ccc(=O)[nH]n1,DQWDYSZKPBBYRN-UHFFFAOYSA-N
rxn:5:180879:227107:228763,C#Cc1cc(-c2cncc(F)c2CC)ccc1-c1cc(C)cc(C2CC2)c1F,DBGDHEAZTNCTQG-UHFFFAOYSA-N
rxn:5:180881:223456:226172,C#Cc1c(-c2ccc(=O)[nH]n2)cccc1-c1cc(N2CCCC2)ccc1C,BVSNKTJPZPVDIT-UHFFFAOYSA-N
rxn:5:198670:228983:223247,C#Cc1ccccc1-c1cncc2c(-c3cc4c(C)n[nH]c4cc3F)cccc12,UMYJNYGVBUNQCS-UHFFFAOYSA-N
rxn:5:195923:223456:229048,O=c1ccc(-c2cc(-c3cnn4c3CCC4)c(-c3ccco3)cn2)n[nH]1,LQLRLBNOZALKRN-UHFFFAOYSA-N
rxn:5:198418:223456:227872,O=C1CCc2cc(-c3noc4c(-c5ccc(=O)[nH]n5)cccc34)ccc21,VEYNXFPQPFBDCU-UHFFFAOYSA-N
rxn:5:195913:223456:229057,O=c1ccc(-c2cc(-c3ccc(-c4cnn(C5CC5)c4)cc3)no2)n[nH]1,QPVQPHGYEXVFNW-UHFFFAOYSA-N
rxn:5:199081:226138:223456,Cc1cc(C#N)cc(C2CC2)c1-c1ccc2nc(-c3ccc(=O)[nH]n3)cc(C)c2c1,FPSHYVQFVMTHDU-UHFFFAOYSA-N
rxn:5:196403:223456:228931,COc1nc(F)ccc1-c1ccc(-c2cncc(-c3ccc(=O)[nH]n3)c2)cc1,UYNZRKCCRCTWMF-UHFFFAOYSA-N
rxn:5:182710:223456:226912,Cc1cc(CC(C)C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC3=O)c1,UUYWGBZCIVPDSP-UHFFFAOYSA-N
rxn:5:177184:223456:227115,CCOC(=O)c1c(-c2cc(C)c(C3CC3)cc2F)ccc(C)c1-c1ccc(=O)[nH]n1,PIHVARLADLZYKN-UHFFFAOYSA-N
rxn:5:194934:227828:223238,C#Cc1nc(-c2cccc(-c3cn[nH]c3)c2)ccc1-c1cccc(C2CC2)c1C,VCPIMMXEEMBCMM-UHFFFAOYSA-N
rxn:5:180233:223456:227159,Cc1cc(C(=O)c2ccc(-c3ccc(=O)[nH]n3)cc2)ccc1-c1ccc(C)c2nccnc12,BRMXKMZCBUORCD-UHFFFAOYSA-N
rxn:5:181959:223456:229100,Cc1nccc(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3)c2C)c1F,HSTUNUGBZJMVQQ-UHFFFAOYSA-N
rxn:5:194946:227827:227902,CCc1cc(-c2cccc(-c3cc(C4CC4)ccc3C)c2C#N)ccc1C#N,RDFJXTITMXNCLI-UHFFFAOYSA-N
rxn:5:180232:223456:226138,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1c(C)cc(C#N)cc1C1CC1,ZAJKNVXDZUFBEJ-UHFFFAOYSA-N
rxn:5:198435:227895:223456,N#CC=Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3oncc23)cc1,KPIKDVRYUINSQH-UHFFFAOYSA-N
rxn:5:197759:223456:226907,CCc1cc2ccc(-c3ccc(=O)[nH]n3)c(C)c2nc1-c1cccc2c1CCC21CC1,MHFWRBBCZDYGCD-UHFFFAOYSA-N
rxn:5:196417:223456:223414,O=c1ccc(-c2ccc(-c3cccc(-c4ccnc5[nH]ccc45)c3)nc2)n[nH]1,HZEWSALYQVKAIB-UHFFFAOYSA-N
rxn:5:195923:223456:223208,COc1ccc2[nH]c(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccco3)cc2c1,YHEKOYBMCJUQKN-UHFFFAOYSA-N
rxn:5:194143:223456:227831,CCc1c(C)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3[nH]c(C(=O)OC)cc23)cc1C,SOBDRBPXZZMYII-UHFFFAOYSA-N
rxn:5:180445:223456:228051,CC(C)c1cc(-c2ccc(-c3cccc4c3ncn4C)cc2)cc(-c2ccc(=O)[nH]n2)c1,IGGJQQARDKJCOL-UHFFFAOYSA-N
rxn:5:194934:226710:228860,C#Cc1nc(-c2cccc3nonc23)ccc1-c1ccc(F)c([Si](C)(C)C)c1F,WRNHOGVJZVCSJT-UHFFFAOYSA-N
rxn:4:218439:225811,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C2(C(F)(F)F)CC2)cc1,CFSKSYTVCSBENF-UHFFFAOYSA-N
rxn:4:181870:223184,C[Si](C)(C)c1c(F)ccc(-c2cnc(N3CCNCC3)nc2)c1Cl,FIGDSGFYZODBAM-UHFFFAOYSA-N
rxn:4:208457:226853,COc1ccc(Cl)c(-c2ncc(F)c(C)c2[N+](=O)[O-])c1[N+](=O)[O-],WHJWEXNNEJTZGH-UHFFFAOYSA-N
rxn:4:218514:223879,CCCc1ccc(-c2ccc(-c3c(C)[nH]c4c(Cl)nc(C)nc34)c(F)c2F)cc1,ACKKDJBHJDBSDN-UHFFFAOYSA-N
rxn:4:195790:227026,N#Cc1ccc(-c2cc(C3CC3)c(Cl)cn2)cc1C1CC1,OBBQJYWYDURYDK-UHFFFAOYSA-N
rxn:4:211535:227323,CCC(C)c1cc(-c2cc(Cl)c3cncn3c2)cnc1Cl,VZSIVTAIUGEKKC-UHFFFAOYSA-N
rxn:4:212170:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc2ncn(C)c2c(F)c1F,IEJWXGUSCHNSNK-UHFFFAOYSA-N
rxn:4:210096:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2c(C#N)nccc2c1F,RFZREVZMLIKFCE-UHFFFAOYSA-N
rxn:4:202983:228404,CCOc1nc(Cl)c([N+](=O)[O-])cc1-c1ccc(F)c(OC)c1Cl,CUFNOQDJQAGJGW-UHFFFAOYSA-N
rxn:4:217502:227867,Cc1cc(-c2cccc3c2OCCC3)cc2[nH]nc(C#N)c12,SYXSRCZTASONIS-UHFFFAOYSA-N
rxn:4:197724:224075,CC(C)N1C(=O)C(=O)c2cc(-c3ccc4ccn([Si](C)(C)C(C)(C)C)c4c3)ccc21,QAFXNEKKIFONKM-UHFFFAOYSA-N
rxn:4:212076:226043,COc1c(F)cc(Cl)c(-c2cc(C)c3ncc(Cl)n3c2)c1[N+](=O)[O-],KYNSTYQZGLWEPO-UHFFFAOYSA-N
rxn:4:215473:225549,CCCCC(=O)c1cc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)ccc1F,QTHBDBOQZPEMMC-UHFFFAOYSA-N
rxn:4:212428:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(c2)-n2c(noc2=O)CO3)c1F,MZFRPUVQNLEGNZ-UHFFFAOYSA-N
rxn:4:221032:229150,N#Cc1ncc(-c2nnc3c(Cl)[nH]cnc2-3)cn1,TWUHKEIKISLQTR-UHFFFAOYSA-N
rxn:4:184755:222400,CCN(CC)C(=O)Cc1ccc(Cl)c(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1,FAQFAAIUUFRXBO-UHFFFAOYSA-N
rxn:4:181865:222898,COC(=O)CNC(=O)c1ccc(-c2ccc([Si](C)(C)C)c(F)c2Cl)cc1,WRCWWJHQKNXZAG-UHFFFAOYSA-N
rxn:4:184331:227101,CCOC(=O)CC(=O)c1ccc(-c2cc(C)c(C3CC3)cc2Cl)nc1,XOHNWLGDGYKRBG-UHFFFAOYSA-N
rxn:4:181870:227500,CCN(C)c1ncc(-c2ccc(F)c([Si](C)(C)C)c2Cl)cc1Cl,AJASNFMDZBLRGG-UHFFFAOYSA-N
rxn:4:199182:228014,CN1C(=O)COc2cc(-c3cccc(C4CC4)c3Cl)ccc21,RNRNHGUUVASMHQ-UHFFFAOYSA-N
rxn:4:215371:224775,FC(F)(F)c1ncc(-c2cnc(C3(C(F)(F)F)N=N3)c(Cl)c2)cc1C1CCCC1,ZHXUACZMLRBFPV-UHFFFAOYSA-N
rxn:4:212082:225283,CCC(C)c1cc(-c2cc(Cl)c3c(C)n[nH]c3c2)cnc1C(F)(F)F,YTOIYEHENYVFDV-UHFFFAOYSA-N
rxn:4:188744:228291,COc1cc(-c2ccc(Cl)n3ccnc23)ccc1C=C[N+](=O)[O-],HPYIUESZDOPUSU-UHFFFAOYSA-N
rxn:4:202978:227576,CCOc1c(Cl)cc(F)cc1-c1cnc(C=C[CH+]C(=O)[O-])nc1,YQDWOKLUPNBIHE-UHFFFAOYSA-N
rxn:4:205143:226043,C#Cc1nn(CC)cc1-c1c(Cl)cc(F)c(OC)c1[N+](=O)[O-],UXUQEHOQYGVPOQ-UHFFFAOYSA-N
rxn:4:196198:227798,O=C1C=CC(=O)N1c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)c(Cl)c1,AQKCQEAZINMACM-UHFFFAOYSA-N
rxn:4:215670:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(Cn2cnnc2C)cc1,ZXGLBNXFICEMPY-UHFFFAOYSA-N
rxn:4:210204:223228,CCC(=O)Nc1ccc(-c2cc(OC)cc3n[nH]c(Cl)c23)cc1,YCSMOOQYQRXMJR-UHFFFAOYSA-N
rxn:4:203018:224302,CCC(C#N)c1ccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cn1,ZSCFGSCBSJFFQI-UHFFFAOYSA-N
rxn:4:210207:228130,COc1cc(-c2ccc(CC#N)cc2F)cc2n[nH]c(Cl)c12,HFMNRYDOLYWJOL-UHFFFAOYSA-N
rxn:4:197724:224243,CC1CCCCN1C(=O)c1cc(F)cc(-c2ccc3c(c2)C(=O)C(=O)N3C(C)C)c1,PCPHVFFMIHMOKI-UHFFFAOYSA-N
rxn:4:202978:223333,O=C([O-])[CH+]C=Cc1ncc(-c2cc3c(Cl)cccc3[nH]2)cn1,ZEGXGHOHBYRPJF-UHFFFAOYSA-N
rxn:4:211967:226493,COCCOc1ccc(-c2ccc3cn[nH]c3c2C)c(Cl)c1,NIWIGNIVGMZBGF-UHFFFAOYSA-N
rxn:4:188744:226326,COc1cc(-c2cccc(C3(C#N)CC3)c2F)ccc1C=C[N+](=O)[O-],ZGSFAEIKZMYDQG-UHFFFAOYSA-N
rxn:4:197724:225101,CCN(CC)C(=O)c1cc(-c2ccc3c(c2)C(=O)C(=O)N3C(C)C)ccc1Cl,VPSGATQIOYOLSP-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:2:147486:145790,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCc2c(-c3cnn(CCC(C)C)c3)cccc21,PSHNATIUXNXJIH-UHFFFAOYSA-N
rxn:2:122047:143259,Cc1c(C(Nc2cccn(C3CC4(CCC4)C3)c2=O)C(C)C)oc2ccccc12,UIIWTLXABRNJJX-UHFFFAOYSA-N
rxn:2:153842:122867,Cc1cc(=O)[nH]nc1-c1ccc(NC2CC3CCC2(C(C)C)C3(C)C)cc1,JHOBJZKOQDVFOE-UHFFFAOYSA-N
rxn:2:157493:124910,CC1(OCc2ccccc2)CCCC1Nc1ccc2c(c1)-n1nnnc1C1(CCC1)O2,PXIGDOHSZZWSOD-UHFFFAOYSA-N
rxn:2:133962:70929,Cc1c(CC(C)C(C)(C)C)n[nH]c1NC1c2ccccc2CCCCC1(C)C,FHGIBGDHDGGZLU-UHFFFAOYSA-N
rxn:2:138615:102146,CCCn1nnnc1NC1CCC(Cc2ccc(C)c(C)c2C)CC1,SBOSACKTGJXKAU-UHFFFAOYSA-N
rxn:2:81212:112478,CC[C@H]1CCC(Nc2nnn[n-]2)C1,WYXWUXCGBAGCRF-PKPIPKONSA-N
rxn:2:154075:164572,COc1ccc(C(C)Nc2cc(=O)[nH]n2C(C)c2cc(C)c(C)cc2C)cc1-c1cc(OC)c2nccn2c1,XIDYGLHBKUOYNL-UHFFFAOYSA-N
rxn:2:76493:103768,CCN1CCc2n[nH]c(NC3CC(C)c4c(C)cccc43)c2C1,IJKGVBITKUPSOS-UHFFFAOYSA-N
rxn:2:68063:155252,CCn1c(NC2CCc3cc(-c4ccc5nc(C)oc5c4)ccc32)n[nH]c1=O,XARTWUVEJSHQDZ-UHFFFAOYSA-N
rxn:2:146530:100564,CC(Nc1cc(=O)[nH]c(Cc2ccccc2)n1)c1ccc2c(c1)OC1(CC1)CO2,CERDRGDKHWHIEH-UHFFFAOYSA-N
rxn:2:82128:164595,Cc1ccc(-c2ccc3cnn(C)c3c2)c(C(C)Nc2ccccc2-c2nnnn2C(C)C)c1,MYCPTXADQLSNPJ-UHFFFAOYSA-N
rxn:2:125202:112249,CCc1cc(CC)c(C(CC)NC(CC)c2cnn[nH]2)c(CC)c1,YBGKMBMQZWUSPL-UHFFFAOYSA-N
rxn:2:154814:81380,COc1c(C)cc(-c2nc(NC(c3cn[nH]c3)C(C)(C)C)[nH]c2C)cc1C,HTYBLBWVNPPJJI-UHFFFAOYSA-N
rxn:2:130925:172095,CCC(Nc1c(C)ccn2c(C(C)C)nnc12)c1ccc(-c2ccc3c(cnn3C)c2C)cc1,IEASWSQAGZBGSE-UHFFFAOYSA-N
rxn:2:141847:96307,CCC(Nn1cnnn1)c1ccc(C)c(C(C)(C)C)c1,HGBAKMPOIULLPX-UHFFFAOYSA-N
rxn:2:93644:103466,Cc1ccc(C(Nc2cn[nH]n2)C2CC2)cc1C(C)(C)C,BROJGXSAKJIVRI-UHFFFAOYSA-N
rxn:2:68063:100712,CCn1c(NC(C)c2cc(C)c(C)c(C)c2)n[nH]c1=O,RZBSHOLUWPUOJF-UHFFFAOYSA-N
rxn:2:141847:172180,Cc1c2ccccc2c(C)c2cc(C(C)Nn3cnnn3)ccc12,GZGDXKWQNYBIMG-UHFFFAOYSA-N
rxn:2:68063:152350,CCCC(Nc1n[nH]c(=O)n1CC)c1cc2ccccc2oc1=O,FZGIQBVVLBXKBY-UHFFFAOYSA-N
rxn:2:146530:108354,CC(Nc1cc(=O)[nH]c(Cc2ccccc2)n1)c1cccc(-n2ccnc2)c1,MJRNXFZUAIIABZ-UHFFFAOYSA-N
rxn:2:111229:137535,CCC(C)(C)OCC(Nc1[nH]nc2c1CCCC2(C)C)c1ccc(C)cc1C,SIILHWUFFDNNIT-UHFFFAOYSA-N
rxn:2:138879:160188,CCCOc1ccc(-c2ccc3c(c2)C(Nc2n[nH]c(=O)n4nc(C)nc24)CO3)cn1,KTWBKPINYOTTFT-UHFFFAOYSA-N
rxn:2:164627:163916,CCc1ccc2nc3[nH]nc(NC(C)c4ccc(-c5cc(C)n[nH]c5=O)c(C)c4)c3cc2c1,VANXEZKACAPZBH-UHFFFAOYSA-N
rxn:2:120516:169561,Cn1c(NC2CCC(c3ccc(-c4ccc5nonc5c4)cc3)CC2)c(N=O)c(=O)[nH]c1=O,AIYDPCMFLSKWCI-UHFFFAOYSA-N
rxn:2:91526:170488,CCCCn1nnnc1NC(c1ccc(-c2ccc(OC)cc2C)cc1)C1CC1,XQRHMDUIKVUAMO-UHFFFAOYSA-N
rxn:2:163724:166104,COc1ccc(-c2nnnn2C2CC2)cc1NC1CCc2ccc(-c3ccc4nc(C)[nH]c4n3)cc21,PVSMOPVSSOPENX-UHFFFAOYSA-N
rxn:2:141005:133590,CCc1c(CC(C)(C)C)n[nH]c1NC1c2ccccc2CCC1C(C)C,LQOQUDGQQXDWFS-UHFFFAOYSA-N
rxn:2:91526:85652,CCCCn1nnnc1NC1CCC(Cc2ccc(OC)c(C)c2OC)CC1,OQCXXHMGJYAIJO-UHFFFAOYSA-N
rxn:2:133962:109802,Cc1cccc(C(CCOC(C)(C)C)Nc2[nH]nc(CC(C)C(C)(C)C)c2C)c1,HHSNVNGAESEVKL-UHFFFAOYSA-N
rxn:2:74989:122394,CCCn1nnnc1-c1ncccc1NC(c1cccc(C(C)C)c1)c1ccco1,HOWIURKBZKMVAA-UHFFFAOYSA-N
rxn:2:81212:74779,CCCCC(Nc1nnn[n-]1)c1cc(C)c(C)cc1C,MQPYGOUHGZPWSP-UHFFFAOYSA-N
rxn:2:66384:170015,COc1cc(-c2cc(C(C)Nc3cc(-c4n[nH]c(C)n4)ccn3)ccc2C)ccc1C,PKSBSXVGIPSICT-UHFFFAOYSA-N
rxn:3:49508:6155:116813,COc1ccc(C)c(CNC(=O)C#Cc2cccc(-n3cc(-c4nnn(C)n4)nn3)c2)c1,JVRPNRJODBHMFO-UHFFFAOYSA-N
rxn:3:56461:38333:73941,COCC1(NC(=O)c2c(C)cc(C3CC3Cn3cc(-c4cccc(F)c4)nn3)cc2C)CC1(C)C,YSNBDYHVGXZSQW-UHFFFAOYSA-N
rxn:3:50803:2758:79556,Cc1cc(C)c(C#CCCNC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)cc1C,HDUGZVONLREERM-UHFFFAOYSA-N
rxn:3:50803:32416:125944,CCOc1cc([C@H](NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)C(C)(C)C)ccc1OC,IARPJFBMRASQDZ-OQNFHVEWSA-N
rxn:3:50803:32083:83557,C=C1CC(c2cn(-c3ccc(C(=O)NC(C)(C)Cc4ccc5c(c4)OCO5)cc3)nn2)C1,RADOYXIMIXHTTD-UHFFFAOYSA-N
rxn:3:49156:2123:129588,COCC(C(=O)Nc1ccc(C)c2c1C(C)CC2(C)C)n1cc(C2CCC(F)(F)C2)nn1,YLINIOUNFJMDKD-UHFFFAOYSA-N
rxn:3:50803:32416:85351,CCOc1ccc([C@@H](NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)C(C)(C)C)cc1OC,VFNYZNJIHMQUPD-CNCNRAKDSA-N
rxn:3:60338:14351:107142,Cc1cc(C)c(C)c(C2(C)CC2NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C45CC(C#N)(C4)C5)nn3)c2)c1C,ZGIOOMWJAIVYOL-UHFFFAOYSA-N
rxn:3:47746:23186:77270,CC(C)(CNC(=O)c1cn(C2CC2)c2c(F)c(-n3cc([C@H]4C[C@H]4C#N)nn3)c(F)cc2c1=O)C1CCCCCC1,AWIONOPDMLCFAC-PXNSSMCTSA-N
rxn:3:60338:32083:66707,C=C1CC(c2cn(-c3cc(C(=O)NC(C)(c4ccc5c(c4)OCCCO5)C4CC4)ccc3C(F)(F)F)nn2)C1,UTTVKEQHWREODH-UHFFFAOYSA-N
rxn:3:60338:31848:77705,Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4[C@@H]5CCCC[C@@H]54)nn3)c2)c2ccco2)c(C)c1,BXAPJKUSXJYGNT-QFTXDTLGSA-N
rxn:3:50803:32416:74341,CCOc1ccc([C@H](NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)C(C)(C)C)cc1OC,VFNYZNJIHMQUPD-OQNFHVEWSA-N
rxn:3:59446:32416:82231,CC1(C#N)CC(c2cn([C@H]3C[C@@H](C(=O)Nc4c(C5CCCC5)cccc4C4CCCC4)C3)nn2)C1,JWUSZSVVBKWBJQ-ASFPJHCKSA-N
rxn:3:59820:11968:86682,COc1ccc(C(C)ONC(=O)c2cc(-n3cc(CC4CC4)nn3)cc(C(F)(F)F)c2)cc1C,AGVCPTSHGTXIPH-UHFFFAOYSA-N
rxn:3:59446:38870:66398,CC1(C(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccc(F)c(C#N)c4)nn3)C2)C2C3CC4CC(C3)CC2C4)CC1,ULRCABWCWMTUPD-ALDPOZSTSA-N
rxn:3:54431:23797:142033,CONC(=O)c1ccc(C2C(CCn3cc(C(C)(C)n4cccn4)nn3)C2(F)F)c(C)c1,IJLBBHBOMPTJIX-UHFFFAOYSA-N
rxn:3:59958:39714:126119,CC(C)Cc1cccc(CC(C)C)c1NC(=O)[C@@H]1CCC[C@@H](n2cc(CCCC#N)nn2)C1,PSPLTQPZXGCLPF-ILBGXUMGSA-N
rxn:3:61523:2266:105551,O=C(NCC(C1CC1)C1CC1)C1(n2cc(-c3cc(F)c(F)cc3F)nn2)CCC1,RXSJYZRKFTTYTM-UHFFFAOYSA-N
rxn:3:42889:6155:101572,CCc1ccc(C)c(CC)c1NC(=O)c1cc(F)ccc1C#CCn1cc(-c2nnn(C)n2)nn1,PYLNGWJRCNTQQP-UHFFFAOYSA-N
rxn:3:45168:1683:133847,CC1(C2CC2)CC1NC(=O)CCc1cccc(-n2cc(C=Cc3ccccc3)nn2)c1,QSYMBPJSYIOFOK-UHFFFAOYSA-N
rxn:3:50803:927:81762,COc1ccc(CC(C)(NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)C(C)C)cc1C,AQLGKQXDVQTRBA-UHFFFAOYSA-N
rxn:3:62819:2877:84681,C=Cc1ccc(-c2cn(Cc3ccc(C(=O)NCC4(C5CC5)CC4)cn3)nn2)cc1,LAAUVLFVCZMFAE-UHFFFAOYSA-N
rxn:3:60338:39087:165595,CCC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3)nn2)c1)c1ccc(OC)c2ccccc12,NXNDKIRNDARTSG-QHCPKHFHSA-N
rxn:3:60340:2758:70749,Cc1ccccc1C1CC1C1CC1NC(=O)c1ccc(-n2cc(CC(F)F)nn2)c(C)c1,CMPDWCRBDFCXHZ-UHFFFAOYSA-N
rxn:3:60638:3846:127588,Cc1ccccc1OC(C)(C)CC(C)NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1C,UAAFCKKYDHIZIG-UHFFFAOYSA-N
rxn:3:50803:32416:68874,CCOc1cc([C@@H](NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)C(C)(C)C)ccc1OC,IARPJFBMRASQDZ-CNCNRAKDSA-N
rxn:3:52717:3619:142033,CCc1ccc(C#N)n1Cc1cn(CCC2CC2c2ccc(C(=O)NOC)cc2F)nn1,PMZRNDABHQGBSJ-UHFFFAOYSA-N
rxn:3:60638:6549:141899,Cc1ccc(CCCC(C)(C)NC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2C)c(C)c1,VNSDEPNWBXEBOA-UHFFFAOYSA-N
rxn:3:50708:6533:142033,CONC(=O)c1ccc(C2C(Cn3cc(C(C)(C)Cc4ccccc4C)nn3)C2(F)F)c(C)c1,HWYOCQSLUZYWBE-UHFFFAOYSA-N
rxn:3:59446:7626:66398,CC1(C(NC(=O)[C@H]2C[C@@H](n3cc(-c4cc(C#N)ccc4F)nn3)C2)C2C3CC4CC(C3)CC2C4)CC1,WEIWKAHTZXNRIW-JEHLCJFTSA-N
rxn:3:60338:39087:153381,CCC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3)nn2)c1)c1ccc(OC)c2ccccc12,NXNDKIRNDARTSG-HSZRJFAPSA-N
rxn:3:49156:38272:65841,COCC(C(=O)N[C@H](C)C1COc2ccccc2C1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,NRGTUGVEDOKONV-CETSPDHXSA-N
rxn:3:40071:3254:66061,Cc1ccc(-c2cn(-c3cccc(C(=O)N[C@H](C)C4CC(F)C4)c3)nn2)c2ccccc12,SHKSKJLANMGRFR-QHGAOEGBSA-N
rxn:3:60368:6155:138009,CCOc1cc(C)c(C(C)NC(=O)c2cccc(-n3cc(-c4nnn(C)n4)nn3)c2F)c(C)c1,PWMQQMPIZSOMPZ-UHFFFAOYSA-N
rxn:4:195160:223282,O=[N+]([O-])c1cc(F)cc(-c2cc(F)c(Cl)c3[nH]ncc23)c1Cl,RWGNQJFTQKBRLO-UHFFFAOYSA-N
rxn:4:215473:226991,CCC(C)Cc1cncc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)c1,GASPAJFHPLCJCX-UHFFFAOYSA-N
rxn:4:219819:227118,COc1ccc(-c2cc(Cl)cc(C3CC3)c2C)cc1Cc1nnn[nH]1,UULCCBRPFJGOTM-UHFFFAOYSA-N
rxn:4:218439:227346,CCCc1cc(F)c(-c2c(C)[nH]c3c(Cl)ncnc23)c(F)c1,CEMAKJBFFJQAOH-UHFFFAOYSA-N
rxn:4:210459:224748,COc1cccc(-c2ncc(-c3cc(C)c(Cl)c4c(C#N)nccc34)c(Cl)n2)c1,ODMINQLIUBMCLV-UHFFFAOYSA-N
rxn:4:181226:223570,CC(=O)c1c(Cl)ccc(-c2c(F)ncc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)c1F,UZSALYSPHBFFKY-UHFFFAOYSA-N
rxn:4:213484:228147,CCCc1cc(-c2n[nH]c(C(=O)OCC)c2C#N)cnc1Cl,GAMBESRRNBQVGI-UHFFFAOYSA-N
rxn:4:210013:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2c(C#N)nccc2c1,VILRJCNXTYOYAD-UHFFFAOYSA-N
rxn:4:204981:223921,CN(C(=O)c1ccc(-c2cccc(C#N)c2C#N)c(Cl)c1)c1ccccc1,XSTUVKQPACJUCP-UHFFFAOYSA-N
rxn:4:217666:226710,CC(C)n1cc(-c2ccc(F)c([Si](C)(C)C)c2F)c2c(Cl)ncnc21,APEPJRYSSIVYQK-UHFFFAOYSA-N
rxn:4:215473:224368,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cnc(Cl)c(N(C)C(=O)OC(C)(C)C)c1,AQXYUSWICVOSRM-UHFFFAOYSA-N
rxn:4:191333:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(CC#N)c(Cl)c1,VHLDBMBLRXRCMG-UHFFFAOYSA-N
rxn:4:208142:228380,N#Cc1ccc(-c2cc([N+](=O)[O-])cnc2Cl)c(F)c1Cl,ASKOHZFNAFGPRZ-UHFFFAOYSA-N
rxn:4:218220:226860,[O-][n+]1n[nH]c2cc(-c3cc(Cl)ccc3OC(F)(F)F)c(F)cc21,IBMUJYYUYWFEKG-UHFFFAOYSA-N
rxn:4:198914:226343,Cc1c(-c2ccc(OC3CCOC3)cc2)cc(Cl)c2cc[nH]c12,UQCZQPKJSADLED-UHFFFAOYSA-N
rxn:4:202872:226922,Cc1cc(C2CC2)cc(C)c1-c1ccc(CC#N)c([N+](=O)[O-])c1,ZJWQHDCUHWFRKV-UHFFFAOYSA-N
rxn:4:218450:226023,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(Cl)c(OCC(F)F)c1F,UWCXPHUESDMNBK-UHFFFAOYSA-N
rxn:4:190603:225562,COc1cc2c(cc1-c1ccc(F)c(COC(C)(C)C)c1)oc(=O)n2CC(F)(F)F,HRUNYLITHIFVCF-UHFFFAOYSA-N
rxn:4:191494:224304,CC(=O)Oc1cnc(Cl)c(-c2c(F)ccc(O[Si](C)(C)C(C)(C)C)c2Cl)c1,WQIPWLYXZNVQIE-UHFFFAOYSA-N
rxn:4:212428:225283,CCC(C)c1cc(-c2ccc3c(c2)-n2c(noc2=O)CO3)cnc1C(F)(F)F,MGIYQWOJMLHVEJ-UHFFFAOYSA-N
rxn:4:212262:226293,Cc1ccc2c(Cl)ncnc2c1-c1ccc(OCC2CC2)c(Cl)c1,NXXJIYFYRGHIQB-UHFFFAOYSA-N
rxn:4:181414:226134,COc1cc(Cl)c(-c2cc(C#N)cc(C3CC3)c2C)cc1C,XLSFIRQBHYNECQ-UHFFFAOYSA-N
rxn:4:212055:227111,Cc1cc2c(Cl)n[nH]c2cc1-c1c(C)cc(C2CC2)cc1Cl,HRTAWGYMNGKBJX-UHFFFAOYSA-N
rxn:4:181870:223200,C[Si](C)(C)c1c(F)ccc(-c2ccc(C3CCNC3)cc2)c1Cl,QLOWKZKYYXBWEQ-UHFFFAOYSA-N
rxn:1:62688:38134,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)N1C(=O)CCC1C=O,MFHKLEUCWJQAEY-UHFFFAOYSA-N
rxn:1:62321:1598,C[Si](C)(C)OC(C#N)c1cn(-c2cnc(Cl)c(Br)c2)nn1,UELYSDDVEASFKP-UHFFFAOYSA-N
rxn:1:53562:27540,O=C1CC(c2cn(Cc3ccc(Br)cc3I)nn2)CN1c1nnc(C2CC2)[nH]1,AUMOGFHQFFGFGN-UHFFFAOYSA-N
rxn:1:40941:2788,N#CCC1(Cn2cc(-c3cc(Br)cc(Br)c3O)nn2)CC1,JCQHHLJIWZEAEL-UHFFFAOYSA-N
rxn:1:45448:33972,CCC(C)(NC(=O)c1ccc(I)c(I)c1)c1cn(-c2cc3cc(Br)c(OCC(=O)O)cc3oc2=O)nn1,PRLGRNXFGSPWID-UHFFFAOYSA-N
rxn:1:61827:39271,BrCC1(Cc2cn(-c3ccc(I)c(Br)c3)nn2)CCC1,FTNULNAEOGSOLI-UHFFFAOYSA-N
rxn:1:62688:7206,Ic1cc(I)c(I)c(-n2cc(-c3cncc(OC4CCNC4)n3)nn2)c1,PADYPYIVNUMPME-UHFFFAOYSA-N
rxn:1:59142:2154,NC(CC(=O)c1cn(CCCCc2c(Cl)cc(Cl)cc2Cl)nn1)C1CC1,KBZZNBNCOQJMHX-UHFFFAOYSA-N
rxn:1:55729:1398,CCC(O)(C=CCl)c1cn(CC2CC2c2cc(Br)c(O)c(Br)c2)nn1,MFJOORRPPVBGKK-UHFFFAOYSA-N
rxn:1:59878:23191,O=CC1(Cc2cn(Cc3c(Br)cccc3Br)nn2)CC(F)(F)C1,DAMIAYRHWPALIO-UHFFFAOYSA-N
rxn:1:55474:18603,Cc1nn(Cc2cn(CC3CC3c3nc(Br)ccc3O)nn2)cc1I,WLUDJCSSTHDHNX-UHFFFAOYSA-N
rxn:1:55442:27423,O=C1CC(c2cn(CC3CC3c3c(Br)cncc3Br)nn2)CN1c1nc(Cl)nc(Cl)n1,CLQYVEOINJMRHD-UHFFFAOYSA-N
rxn:1:42187:34112,COc1cc(Br)cc(C(=O)NCc2cn(CC#Cc3cnc(Cl)nc3C)nn2)c1Cl,BXOFLHSLMQFTCS-UHFFFAOYSA-N
rxn:1:59598:1599,CCOC(C#N)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(C)cc2)nn1,HNNXHVFZEPEJFP-UHFFFAOYSA-N
rxn:1:60111:23521,Cc1cnc2oc(-c3cn(I)nn3)c(N)c2c1,IOWYTOSTTOSNQF-UHFFFAOYSA-N
rxn:1:56860:32513,O=C(O)c1c(F)c(F)c(C2CC2Cn2cc(Cn3c(Br)nc4c(Br)c(Br)c(Br)c(Br)c43)nn2)c(F)c1F,COZONERNUFYWIF-UHFFFAOYSA-N
rxn:1:62863:26336,O=C(CCl)Nc1nonc1-n1cc(C2CC(=O)N(c3c(Br)cccc3Br)C2)nn1,JKBGPXICRCBSCA-UHFFFAOYSA-N
rxn:1:42445:8693,CCOC(=O)C(F)(F)n1cc([Si](C)(C)CCCI)nn1,GFAKWKPQLDHIBE-UHFFFAOYSA-N
rxn:1:59968:5174,CC(Cc1ccc(Cl)cc1Cl)c1cn(C2=C(Br)C(=O)OC2)nn1,MPCGDAQKVJZYRQ-UHFFFAOYSA-N
rxn:1:42370:17748,N#Cc1ncc(C#CCn2cc(-c3cc(I)c4c(c3)C3(CC3)C(=O)N4)nn2)cn1,QSOVXZMJELJCDJ-UHFFFAOYSA-N
rxn:1:61827:3557,CC(C)c1cc(I)cc(C(=O)O)c1OCc1cn(-c2ccc(I)c(Br)c2)nn1,NWDJURNSAWAWGH-UHFFFAOYSA-N
rxn:1:44511:16421,CCc1c(Cl)cnn1-c1ccc(-c2cn(CC(O)CCl)nn2)cc1,QYWRQEILHIYWAH-UHFFFAOYSA-N
rxn:1:45448:34293,CCC(C)(NC(=O)c1cc(Br)cc(I)c1)c1cn(-c2cc3cc(Br)c(OCC(=O)O)cc3oc2=O)nn1,PREYTAXXUYRQBD-UHFFFAOYSA-N
rxn:1:55260:38529,Cc1c(Br)cncc1-c1cn(CC2CC2c2cc(O)ccc2Br)nn1,XBHYABDFVNYCTR-UHFFFAOYSA-N
rxn:1:43320:23,O=C(c1cc(C#CCn2cc(CNc3ncncc3I)nn2)c[nH]1)C(Cl)(Cl)Cl,ZNXIHYHIJPENFR-UHFFFAOYSA-N
rxn:1:62688:18087,CCCn1nc2c(c1-c1cn(-c3cc(I)cc(I)c3I)nn1)CNCC2,IMQLEZYHMGPPGA-UHFFFAOYSA-N
rxn:1:61592:12938,Cc1c(I)cccc1C(=O)Nc1ccc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)cc1,HWXVQJVTPDDTEQ-RBUKOAKNSA-N
rxn:1:55268:32451,Oc1cc(Cl)ccc1C1CC1Cn1cc(-c2cnc3cc(Br)ccc3c2Cl)nn1,MIAAWFDZKFKGQU-UHFFFAOYSA-N
rxn:1:62688:5092,O=C(O)CCc1ccc2c(c1)N(Cc1cn(-c3cc(I)cc(I)c3I)nn1)C(=O)CO2,OJBJMWLNHXEBTP-UHFFFAOYSA-N
rxn:1:60111:5742,CCC(Oc1cccc(I)c1)c1cn(I)nn1,HPZXOQIWSFZJDE-UHFFFAOYSA-N
rxn:1:60332:5798,CCc1nc(-n2cc(C(C)(C)OCc3cccc(I)c3)nn2)n[nH]1,VCNSWCLZTDXXOT-UHFFFAOYSA-N
rxn:2:160631:146644,Cc1cc(NC2CCc3ccc(-c4ccc5c(c4)c(C)nn5C)cc32)c2nnc(C(C)(C)C)n2c1,GRYIRBRHKOHFGS-UHFFFAOYSA-N
rxn:2:147486:171679,CCCC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)c1ccc(-c2cc(C)c3c(cnn3C)c2)cc1,WVBQYKJNSYDRPL-UHFFFAOYSA-N
rxn:2:111929:164469,Cc1cc(C(C)Nc2ccc3nccn3c2C)ccc1-c1ccc2cc[nH]c(=O)c2c1,ABKRCJIAZYONCY-UHFFFAOYSA-N
rxn:2:103334:81380,CCc1nc(NC(c2cn[nH]c2)C(C)(C)C)cc2c1CCCC2,BYORRMIPPRBQDW-UHFFFAOYSA-N
rxn:2:97358:81380,Cc1c(C2CCCC2)noc1NC(c1cn[nH]c1)C(C)(C)C,ZBPIXBFJNIKPPX-UHFFFAOYSA-N
rxn:2:79680:143701,CCCc1c(C(C)Nc2nonc2C2CC2)oc2ccc(C)cc12,QMNIRJXUYUBUBH-UHFFFAOYSA-N
rxn:2:153228:66290,CC1CCc2ccccc2N1c1ccc(NC(c2nnc[nH]2)C2CCC2)cc1,CQCKBRDIJPGINL-UHFFFAOYSA-N
rxn:2:115820:103339,COc1ccc(C2CCC(Nc3cnc(C(F)(F)c4nnn[nH]4)cc3C)C2)c(C)c1,QNWVRJIOHGNTDU-UHFFFAOYSA-N
rxn:2:147490:81380,COc1ccc(-n2ncc(NC(c3cn[nH]c3)C(C)(C)C)c2C2CC2)cc1C,QXPJZEJWSCJOAC-UHFFFAOYSA-N
rxn:2:81404:166745,CCc1nn2c(C)cc(C)nc2c1C(C)Nc1cnnc2c(OC)cc(C)cc12,FKIVOHNXLLGEHI-UHFFFAOYSA-N
rxn:2:107035:159156,Cc1cc(NC2CCCc3c2c2ccccc2n3C)c2nnc(CC(C)C)n2c1,HWDMUPKULZTZPK-UHFFFAOYSA-N
rxn:2:150552:144482,COc1ccc(C)cc1Cn1[nH]c(=O)cc1NC(C)c1ccc(OC)c(-c2n[nH]c3ncccc23)c1,PNNXTOMHNSHSQZ-UHFFFAOYSA-N
rxn:2:68063:169050,CCn1c(NC(C)c2cc3c(cc2C)C(C)(C)C(C)C3(C)C)n[nH]c1=O,BTIYSSYTYZLKSE-UHFFFAOYSA-N
rxn:2:127178:130245,Cc1cccc(C(Nc2cccn(CC3CCCC3)c2=O)C2(C)CC2)c1C,OXXXQWNXFRHWRO-UHFFFAOYSA-N
rxn:2:97817:173150,CCC(C)c1[nH]nc(NC(C)c2ccccc2-c2ccc3c4c([nH]c3c2)CCCC4)c1C,KFZVWJNMXLWKCF-UHFFFAOYSA-N
rxn:2:153842:74097,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ncc(C)n3ncnc23)cc1,XBTPGBHRFAZSCU-UHFFFAOYSA-N
rxn:2:153842:92605,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cnc3c(C)cccn23)cc1,MPZWUUXPPJPAIO-UHFFFAOYSA-N
rxn:2:141847:172034,CCc1cccc(C)c1-c1ccc(C(Nn2cnnn2)C(C)C)cc1,AQRPGKACXSSNMJ-UHFFFAOYSA-N
rxn:2:68063:156556,CCn1c(NC(C)c2c(C)nc3ccc(C)cn23)n[nH]c1=O,VTXCGOAWWPLXIU-UHFFFAOYSA-N
rxn:2:107035:167491,Cc1cc(NC2CCCc3c2c2cccc4c2n3CCC4)c2nnc(CC(C)C)n2c1,NXWBZMKKOZVJLX-UHFFFAOYSA-N
rxn:2:143829:168581,COc1cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cccc4ncoc34)cc2)ccc1C,NKBOFQHZHQBZHB-UHFFFAOYSA-N
rxn:2:71434:81380,CCc1c(-c2ccccc2C)noc1NC(c1cn[nH]c1)C(C)(C)C,HATOTAWNNZBJFG-UHFFFAOYSA-N
rxn:2:76493:170771,CCN1CCc2n[nH]c(NC3c4cccc5ccc6ccc7cccc3c7c6c45)c2C1,OSMABLBSLWMPST-UHFFFAOYSA-N
rxn:2:122936:167491,Cc1c(C2CC3CCC2C3)n[nH]c1NC1CCCc2c1c1cccc3c1n2CCC3,QSIBZSWORPDTTQ-UHFFFAOYSA-N
rxn:2:106014:171453,Cc1nn(-c2nnn[nH]2)c(C)c1NC1CCC(n2cc(-c3ccccc3OC(C)C)cn2)CC1,KGEUZLXWPJQSKQ-UHFFFAOYSA-N
rxn:2:106941:148876,CCCC1(c2nc(=O)nc(NC3CCc4cc(-c5ccc6[nH]c(=O)[nH]c6c5)c(OC)cc43)[nH]2)CC1,JHDFXSJUHMBYQQ-UHFFFAOYSA-N
rxn:2:78554:158218,CCn1nnnc1-c1ccc(NC2CCc3cc(C)c(-c4ccc5[nH]ncc5c4C)cc32)cn1,KDPOUBZYAKOTPM-UHFFFAOYSA-N
rxn:2:147486:165696,CCC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)C1CC1c1c[nH]c2ccccc12,LQUZONFWWZERIT-UHFFFAOYSA-N
rxn:2:104253:159446,CCn1c(=O)oc2cc(NC3COc4ccc(-c5ccc(OC)c(C)c5)cc43)ccc21,XYOZASGDPGOUIX-UHFFFAOYSA-N
rxn:2:139209:116497,O=c1[nH]nc(NC(c2ccc(C3CCCC3)cc2)C2CC2)[nH]1,ZWFPYSMZHRVYJG-UHFFFAOYSA-N
rxn:2:76493:77095,CCN1CCc2n[nH]c(NC3CCc4ccc5c(c43)CCCC5)c2C1,NWIRNITULWHLRX-UHFFFAOYSA-N
rxn:2:67823:112249,CCc1cc(CC)c(C(CC)Nc2ncnc3nc(C)ncc23)c(CC)c1,SYVDQRPSGGGMMT-UHFFFAOYSA-N
rxn:5:198672:223456:227737,Cc1cc(C(F)(F)F)ncc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,KAMSHAWYUSULME-UHFFFAOYSA-N
rxn:5:196871:227919:223456,CCOc1cc(C)cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCOCC2)c1,LUCFOLMSYSRHPI-UHFFFAOYSA-N
rxn:5:199074:226170:223324,Cc1cc(-c2ncc(-c3cccc(-c4ccccn4)c3)c3c(C)cccc23)cc2[nH]ncc12,IITRLBHKEMTQAG-UHFFFAOYSA-N
rxn:5:181957:223440:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(C3CC3)[nH]2)cc1,YKYCQSKOPGXTLY-UHFFFAOYSA-N
rxn:5:198655:223456:225988,O=c1ccc(-c2ccnc3cc(-c4c(F)cc(C5OCCO5)cc4F)ccc23)n[nH]1,KOBWWVXKKHKFSC-UHFFFAOYSA-N
rxn:5:181738:228139:223456,COc1cc(C#N)cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2ccc(C)o2)c1,QMFZDBPRGOVMTN-UHFFFAOYSA-N
rxn:5:197414:227083:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3cccc(-n4cccc4)c3)c12,ADABRIPYAZOCTN-UHFFFAOYSA-N
rxn:5:195923:223456:223205,N#Cc1cccc2[nH]c(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccco3)cc12,JQJDKMAGRWSUBP-UHFFFAOYSA-N
rxn:5:180445:223456:223326,Cc1n[nH]c2c(-c3ccc(-c4cc(-c5ccc(=O)[nH]n5)cc(C(C)C)c4)cc3)cccc12,SDRVHNNSTQYAPH-UHFFFAOYSA-N
rxn:5:194946:223248:226907,N#Cc1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1-c1cccc2c1CCC21CC1,RMPJYHYELCEGEW-UHFFFAOYSA-N
rxn:5:194946:227950:227026,Cc1ccc(N(C)C)cc1-c1cccc(-c2ccc(C#N)c(C3CC3)c2)c1C#N,GFCPDFJKOCXGNF-UHFFFAOYSA-N
rxn:5:198750:227641:223456,Cc1nn(-c2ccco2)cc1-c1cnc2c(-c3ccc(=O)[nH]n3)cccc2c1,PAIQNZSDGGGLMQ-UHFFFAOYSA-N
rxn:5:189502:227935:223456,CCc1cc(-c2cc(-c3ccc(C(=O)ON)cc3)cc(-c3ccc(=O)[nH]n3)c2)ccc1OC,PDJNSCWIDZQOHZ-UHFFFAOYSA-N
rxn:5:182708:223456:227100,Cc1cc(C2CC2)cc(F)c1-c1c(-c2ccc(=O)[nH]n2)ccc2c1C(=O)OC2,YEPLWHRQCIMGNI-UHFFFAOYSA-N
rxn:5:194934:226148:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cccc(C#C[Si](C)(C)C)c1,IMFLLEDAMPPZTA-UHFFFAOYSA-N
rxn:5:194934:226907:228234,C#Cc1nc(-c2c(C3CC3)ccnc2F)ccc1-c1cccc2c1CCC21CC1,QGETUGUURYVTIU-UHFFFAOYSA-N
rxn:5:182824:223369:227151,Cc1cc2cnn(C)c2cc1-c1cccc2cc(-c3cc(F)c4cn[nH]c4c3)ccc12,YWANKPFZLRBNGA-UHFFFAOYSA-N
rxn:5:182843:223456:225490,O=C1CCc2c1cc(-c1ccc(=O)[nH]n1)cc2-c1ccc(-c2ccccc2F)cc1,FZCWVJMIXBNGRH-UHFFFAOYSA-N
rxn:5:198230:227107:227704,COc1cnc(C(F)F)cc1-c1cc(C)c(-c2cc(C)cc(C3CC3)c2F)cn1,LTYWIVXIFLTSSF-UHFFFAOYSA-N
rxn:5:198913:227305:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3[nH]c(C)cc23)cc(OC(C)C)n1,YGBXUHNEVDGOBQ-UHFFFAOYSA-N
rxn:5:195960:223456:226381,Cc1cccc(-n2cc(-c3cc(-c4ccc(=O)[nH]n4)ccc3-c3cnco3)cn2)c1,OWPGKJKOSLGQNE-UHFFFAOYSA-N
rxn:5:182892:227130:223456,O=c1ccc(C2CCc3cc(-c4ccc(-c5ccoc5)cc4)ccc32)n[nH]1,SPSHNRZGKRCIHG-UHFFFAOYSA-N
rxn:5:180098:227199:223456,CN1C(=O)Cc2ccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OC3CCCC3)cc21,NBTJSIAUGAXSCP-UHFFFAOYSA-N
rxn:5:182635:227460:223456,Cn1cnc2cc(-c3ccc(-c4ccc(=O)[nH]n4)c4occc34)c(F)cc21,PRQOHZMZKGPWKR-UHFFFAOYSA-N
rxn:5:198418:223456:223112,CC(C)c1ccc2[nH]ncc2c1-c1noc2c(-c3ccc(=O)[nH]n3)cccc12,GOZJUGZFODFODJ-UHFFFAOYSA-N
rxn:5:197759:223456:228507,CCCc1cccc(-c2nc3c(C)c(-c4ccc(=O)[nH]n4)ccc3cc2CC)c1,YGFLJZQLHJFHOF-UHFFFAOYSA-N
rxn:5:199085:226405:223324,Cc1cc(-c2cccc(-c3ccncn3)c2)c2cccc(-c3cc(C)c4cn[nH]c4c3)c2n1,GCMJCGRONNRFFR-UHFFFAOYSA-N
rxn:5:198672:223456:225832,Cc1nn(C2CCCCO2)c(C)c1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,AYNIVTNWVWXYRQ-UHFFFAOYSA-N
rxn:5:199092:223243:223112,COc1cc2cn[nH]c2cc1-c1cc(C)cc2c(-c3c(C(C)C)ccc4[nH]ncc34)ccnc12,LVDHYSPTDCLKMF-UHFFFAOYSA-N
rxn:5:192966:223004:223456,Cc1cc(Oc2ccc(-c3ccc(=O)[nH]n3)cc2)ncc1-c1ccc(C2CCNCC2)c(F)c1,MYCAVTSZZFBDQD-UHFFFAOYSA-N
rxn:5:182641:223456:225822,O=c1ccc(-c2coc3cc(-c4cccc(C(F)(F)F)c4C4CC4)ccc23)n[nH]1,HTPAGTJJNZZZJK-UHFFFAOYSA-N
rxn:5:198230:223238:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)ncc1-c1cccc(-c2cn[nH]c2)c1,RZPHCIULHAGZNT-UHFFFAOYSA-N
rxn:4:211535:223963,Fc1ccc(OCc2ccccc2Cl)c(F)c1-c1cc(Cl)c2cncn2c1,YIDLKISMKVJIRJ-UHFFFAOYSA-N
rxn:4:218439:225766,CCCOc1c(F)cc(-c2c(C)[nH]c3c(Cl)ncnc23)c(C)c1F,UZDWUCLWENNGSM-UHFFFAOYSA-N
rxn:4:205407:228402,COc1nc(C)c(-c2ccc(Cl)c(OC)c2F)cc1[N+](=O)[O-],AEFYNGKGNAXBFH-UHFFFAOYSA-N
rxn:4:181870:225566,CC1(COc2ccc(-c3ccc(F)c([Si](C)(C)C)c3Cl)cc2)COC1,FMAQCRZJSPIDIH-UHFFFAOYSA-N
rxn:4:176374:226853,COc1ccc(Cl)c(-c2ccc(Cl)cc2OCC(F)F)c1[N+](=O)[O-],PHESCAKIEGOWNX-UHFFFAOYSA-N
rxn:4:210459:226730,Cc1cc(-c2cnc(OC3CCC3)nc2Cl)c2ccnc(C#N)c2c1Cl,HORXUWYJOVBSAT-UHFFFAOYSA-N
rxn:4:220437:228768,CCc1cc(-c2cc([N+](=O)[O-])c3c(C#N)n[nH]c3c2)c(F)cn1,YNTFPKVRBQGWFQ-UHFFFAOYSA-N
rxn:4:179392:227947,Cc1cc(C#N)cc(C)c1-c1ccc(OC2COC2)c(Cl)c1,FBUUZQNGJPRUKQ-UHFFFAOYSA-N
rxn:4:210455:226853,COc1ccc(Cl)c(-c2cccc3c(Cl)c(C#N)c(C)nc23)c1[N+](=O)[O-],XOBSRDNUWZOMPW-UHFFFAOYSA-N
rxn:4:196835:224302,Cc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(C2CCOC2)n1,SQMDNFBNBKGGMQ-UHFFFAOYSA-N
rxn:4:210405:228014,CCn1cnc2ccc(-c3cccc(C4CC4)c3Cl)cc21,BAYPSRFHCUGDSF-UHFFFAOYSA-N
rxn:4:217360:227586,CCOc1ccc(Cl)c(-c2n[nH]c3cc(Cl)cc([N+](=O)[O-])c23)c1F,SUIIHUWNYDYVBG-UHFFFAOYSA-N
rxn:4:215473:224244,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1ccc(Cl)c(C(=O)N2CCC(C)CC2)c1,RZWWHCYEVHSASW-UHFFFAOYSA-N
rxn:4:222084:227034,N#Cc1cccc(C2CC2)c1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccccc5)C(=O)C43)n2)cc1,VPMGETRHVGPPPH-UHFFFAOYSA-N
rxn:4:211349:222398,Cc1cc(-c2coc3c(Cl)ncnc23)ccc1NC(=O)NC1CC1,VXFLXJILJGVPES-UHFFFAOYSA-N
rxn:4:219798:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc(Cl)c(OCc2nnn[nH]2)c1,RDKFFYYEUQMXRU-UHFFFAOYSA-N
rxn:4:212259:225283,CCC(C)c1cc(-c2ccc3c(Cl)ncnc3c2C)cnc1C(F)(F)F,LDATVWYMXNEJCS-UHFFFAOYSA-N
rxn:4:208362:224980,c1cnn(-c2cc(-c3ncc(C4CC4)[nH]3)cc(C3CC3)c2)c1,KVLRNXLPGQMDDU-UHFFFAOYSA-N
rxn:4:189241:226336,CCCCc1cc(C)c(-c2cc(C#N)c(C3CC3)cc2Cl)cn1,MWNSCZBTINOYHK-UHFFFAOYSA-N
rxn:4:191694:227996,CC(=O)c1ccc(-c2ccc(CON)cc2Cl)c(C)c1,JQQQECDTYKJKML-UHFFFAOYSA-N
rxn:4:194022:226043,COc1c(F)cc(Cl)c(-c2cc(OC(F)F)c3[nH]ccc3c2)c1[N+](=O)[O-],OCHQYVMGNDFTLB-UHFFFAOYSA-N
rxn:4:212161:228216,Cn1nc(Cl)c2cc(F)c(-c3cncc(C4CC4)c3Cl)cc21,MJXRKFCTOMFEGT-UHFFFAOYSA-N
rxn:4:181870:223185,C[Si](C)(C)c1c(F)ccc(-c2cnc(C3CNCCO3)nc2)c1Cl,GNBARZATNHHERE-UHFFFAOYSA-N
rxn:4:191624:229195,O=[N+]([O-])c1cc(-c2ccc(F)nc2Cl)cc(C(F)(F)F)c1F,YPHAXLXDEBKHGC-UHFFFAOYSA-N
rxn:4:213484:228577,CC#Cc1cncc(-c2n[nH]c(C(=O)OCC)c2C#N)c1,MAVVQSHJMIWHIB-UHFFFAOYSA-N
rxn:4:204384:222400,N#Cc1cn(CC2CC2)c2cccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)c12,UAQICVOYIKFAEM-UHFFFAOYSA-N
rxn:4:217250:227253,CCCOc1ccc(Cl)cc1-c1c[nH]c2c(C#N)ccnc12,QNSDRMYYJOJBLW-UHFFFAOYSA-N
rxn:4:205079:225915,CCOc1cc(-c2ncc(OC(C)=O)cn2)ccc1C(F)(F)F,DIHMLECBTZOUJQ-UHFFFAOYSA-N
rxn:4:196533:227798,O=C1CC(Cl)C(=O)N1c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)cc1,ITMYEVTWGDUZIS-UHFFFAOYSA-N
rxn:4:212257:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(C)ccc2cnc(Cl)nc12,UIDOOLKPZAUQKX-UHFFFAOYSA-N
rxn:4:207370:228751,COC(=O)c1n[nH]c2cc(-c3ccc(Cl)cc3C#N)cc(C)c12,QXLSTVBJHWYVAO-UHFFFAOYSA-N
rxn:4:198914:224972,Cc1c(-c2ccc(-n3nccc3C3CC3)cc2)cc(Cl)c2cc[nH]c12,YGIWASUUDULMQC-UHFFFAOYSA-N
rxn:4:211822:224604,Cc1nc2cc(-c3ccc4c(Cl)ncnc4c3)c(F)cc2n1C(C)(C)C,YBCOBNPBKDABKV-UHFFFAOYSA-N
rxn:4:192082:225306,COc1cc(F)c([Si](C)(C)C)c(F)c1-c1cnc(OC2COC2)c(Cl)c1,NESILCJIVLLVPB-UHFFFAOYSA-N
rxn:4:191360:224486,CC(C)N(C(=O)c1cccc(-c2cc(CC#N)c(Cl)cc2F)c1)C(C)C,AIFMECBLTUNHPI-UHFFFAOYSA-N
rxn:4:214963:224652,CCOC(=O)c1cnc2c(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3)cnn2c1Cl,TWVZUFTVPSLEFB-UHFFFAOYSA-N
rxn:2:138615:169050,CCCn1nnnc1NC(C)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C,SAERMNDPYKRLKO-UHFFFAOYSA-N
rxn:2:73951:149617,CC(Nc1cn[nH]c(=O)c1)c1cccc(-c2ccc3cc[nH]c3c2)n1,AHJUHRLWLWLZLH-UHFFFAOYSA-N
rxn:2:94429:81380,CCc1c(CCc2ccco2)noc1NC(c1cn[nH]c1)C(C)(C)C,MKAKLEDUIVPQGY-UHFFFAOYSA-N
rxn:2:68954:163274,COCOc1ccc(C)cc1-c1ccc2c(c1)CCC(Nc1c(C)noc1C(C)C)C2,PTHIEUIEYHNOAV-UHFFFAOYSA-N
rxn:2:167611:157642,COc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(OC)c(-c3cncc4[nH]ncc34)c2)cc1C,NWBMBJZLPBFWQU-UHFFFAOYSA-N
rxn:2:74045:75223,Cc1ccc(C(C)C)cc1C1CCC(NC2(c3cnn[nH]3)CC(F)(F)C2)CC1,MXNPNKPRLVNNCP-UHFFFAOYSA-N
rxn:2:119020:129001,Cc1cc(C)c2c(c1)C(Nc1cccn(CCC(C)(C)C)c1=O)CCCC2,GJOZZUQJZQXNNE-UHFFFAOYSA-N
rxn:2:153842:113274,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccc(-c3cccnc3)n2)cc1,QKMGYWJXOZHYNW-UHFFFAOYSA-N
rxn:2:163724:158441,COc1ccc(-c2nnnn2C2CC2)cc1NC1CCc2cccc(-c3ccoc3)c21,RQYVAGFZBOJCNP-UHFFFAOYSA-N
rxn:2:116751:81380,CCCc1onc(NC(c2cn[nH]c2)C(C)(C)C)c1C,OIJRNFPBDLOENJ-UHFFFAOYSA-N
rxn:2:79824:144858,Cc1cccc2c1C(Nc1cccn(CC3(C)CCC3)c1=O)c1ccccc1-2,DXGHHFLWXSIZHK-UHFFFAOYSA-N
rxn:2:153842:166006,Cc1cc2nnc(C(C)Nc3ccc(-c4n[nH]c(=O)cc4C)cc3)c(C)n2n1,VJPCCTHTJXTTOH-UHFFFAOYSA-N
rxn:2:130925:129753,Cc1ccn2c(C(C)C)nnc2c1NC(C)c1ccc(-c2cnn(C)c2)cc1,KQRLJWINOUWPRE-UHFFFAOYSA-N
rxn:2:122351:83458,CC(C)c1cc(C(C)C)c(C(C)Nc2c[nH]nn2)c(C(C)C)c1,PGCAPJOUXKJUAX-UHFFFAOYSA-N
rxn:2:81212:141971,FC1(F)C2(CCC(Nc3nnn[n-]3)CC2)C12CC2,MUFUUOJSTKWUIH-UHFFFAOYSA-N
rxn:2:138879:156584,Cc1nc2c(NC(c3cccc4c3nc(C)n4-c3ccccc3)C3CC3)n[nH]c(=O)n2n1,VUVMNEPLPLIING-UHFFFAOYSA-N
rxn:2:81212:169613,CCc1cc(C)cc(CC)c1-c1ccc(C(CC)Nc2nnn[n-]2)c(C)c1,QEICRGFMHRLTSZ-UHFFFAOYSA-N
rxn:2:147486:146244,Cc1cccc(-n2[nH]c(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)nc2=O)c1,NCBWCWFOMVJDMS-UHFFFAOYSA-N
rxn:2:72054:162612,CCn1ncc2cc(-c3cnc(C(C)Nc4nnc(CC(C)C)cc4C)c(OC)c3)ccc21,LHMGKWVDMSHMFN-UHFFFAOYSA-N
rxn:2:68063:164029,CCn1c(NC(C)c2c(C)nn3c(C)cc(C)nc23)n[nH]c1=O,VGVSZEDBNXQUCA-UHFFFAOYSA-N
rxn:2:68063:151650,CCn1c(NC(C)c2cc(C)cc3c(=O)cc(-c4ccccc4)oc23)n[nH]c1=O,AAISTMHKNZWMML-UHFFFAOYSA-N
rxn:2:136355:96373,Cc1cc2c(n1C(C)C(C)C)CCCC2Nc1cccc(-c2ccc(=O)[nH]n2)c1,SGCCTDDSBKHWRY-UHFFFAOYSA-N
rxn:2:139159:170497,CCC(Nc1cccc2[nH]c(=O)cnc12)c1cccc(-c2cc3cn[nH]c3cc2C)c1,VYZOSYYIRCNPGC-UHFFFAOYSA-N
rxn:2:104343:169656,CCOc1nc(NC(C)c2ccc(C)c(-c3cccc(C4CC4)c3)c2)n2nc(OCC)nc2n1,RDDFUOOCFZVRAK-UHFFFAOYSA-N
rxn:2:141847:169818,Cc1cc(-c2ccc(OC3CC3)cc2)cc(C)c1C(C)Nn1cnnn1,FMULBBXUZVBBLN-UHFFFAOYSA-N
rxn:2:160626:169969,COc1cc(-c2ccc3c(c2)C(Nc2ccc4c(c2)[nH]c(=O)n4C2CC2)CCC3)cc2[nH]ccc12,CACBVXQKEIFENX-UHFFFAOYSA-N
rxn:2:141847:170701,Cc1ccc(C(C)Nn2cnnn2)cc1-c1ccc(-c2cccnc2)cc1,GZUOZRLRJNYWKO-UHFFFAOYSA-N
rxn:2:80077:167350,CCc1ccc2c(NC(C)c3ccc(C)c4cnccc34)cnnc2c1,VWLREFDWTNCBDV-UHFFFAOYSA-N
rxn:2:68063:170922,CCn1c(NC(C)c2c(C)cc(-c3c(C)cc(OC)cc3C)cc2C)n[nH]c1=O,MONVCZQOOUQUAY-UHFFFAOYSA-N
rxn:2:114506:80572,CC(C)Cc1ccc2c(c1)CCCCC2Nc1cc(=O)[nH][nH]1,GQLIPVDMAZAXRV-UHFFFAOYSA-N
rxn:2:126084:158141,CCC(Nc1nnc(-c2cc(C3CC3)on2)o1)c1cc2c(C)cc(=O)oc2c(C)c1OC,XZKYXZRQJKBNGE-UHFFFAOYSA-N
rxn:2:96670:136750,CCC(C)(C)C(Nc1cccn(C2CCCC2)c1=O)c1cccc(C)c1C,KODPHYRNAUNGGN-UHFFFAOYSA-N
rxn:2:139097:170621,CCCn1ccc(NC2CCCc3ccc4cc5ccccc5cc4c32)nc1=O,MZVGLYUWDKUHJU-UHFFFAOYSA-N
rxn:2:138562:162262,COc1cc(-c2cn(C)c3ccccc23)cnc1C(C)Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1,OHSSOCXMNCHPJK-UHFFFAOYSA-N
rxn:2:136355:164948,COCCn1nc(C)c(-c2ccc3c(c2)CCC3Nc2cccc(-c3ccc(=O)[nH]n3)c2)c1C,UROUYJSQYOXOFB-UHFFFAOYSA-N
rxn:2:87543:99564,CCCC(Nc1ncccc1-c1nnnn1CCC)c1cc2cccc(C)c2o1,QSLSBGYOQZLZIV-UHFFFAOYSA-N
rxn:2:128325:144074,CCCn1cnc2c(NC3COc4ccc(-c5ccc6nn(C)cc6c5)cc43)nccc21,BHSNMGABGMTVMV-UHFFFAOYSA-N
rxn:2:108599:106729,CCC(CC)c1nnc2c(NC(c3ccc4c(c3)CC(C)O4)C(C)(C)C)nccn12,QVQPJFNESHSYLS-UHFFFAOYSA-N
rxn:2:125298:146483,COc1ccc(-c2ccc3nccnc3c2)c(C(C)Nc2cccn3c(C4CCC4)nnc23)c1,DVNFMNRSSPYDST-UHFFFAOYSA-N
rxn:2:94771:172702,Cc1ccc(C)c(-c2ccc(CCC(C)Nn3cnnc3)cc2)c1,WURNHIBHIAEHMG-UHFFFAOYSA-N
rxn:2:142362:81380,Cc1cc(NC(c2cn[nH]c2)C(C)(C)C)ccc1N1CCCc2ccccc21,UXZUAEZANYJAJX-UHFFFAOYSA-N
rxn:2:139697:163549,COc1cccc2c(NC(C)c3c[nH]c4c(C)ccc(C)c4c3=O)cnnc12,ARXSVEPIKIIHLI-UHFFFAOYSA-N
rxn:2:119516:111389,Cc1ccc(C2CC2)c(NC(c2cnn[nH]2)C2CC2)c1,GJAQQWZVWGZDAR-UHFFFAOYSA-N
rxn:2:137744:169881,CCC(Nc1cc(=O)[nH]n1CC1CC1)c1ccc(-c2ccc(C(C)(F)F)cc2)cc1,RVGQYURIDGCYFM-UHFFFAOYSA-N
rxn:2:85273:68715,CCc1ccc(C(CC)Nc2cnn(C(CC)c3cn[nH]c3)c2)c(CC)c1,NAWZGLFCWIMWAT-UHFFFAOYSA-N
rxn:2:68063:170300,CCn1c(NC(c2cc(C)ccc2C)C2CC2c2ccc(C)cc2)n[nH]c1=O,HRDIKHJJUDOOTQ-UHFFFAOYSA-N
rxn:2:133962:101441,CCC(C)OCC(Nc1[nH]nc(CC(C)C(C)(C)C)c1C)c1cc(C)ccc1C,VYCGVMPBJQDJIW-UHFFFAOYSA-N
rxn:2:94771:131305,Cc1ccc(CCCCC(C)Nn2cnnc2)c(C)c1,PWBFTXZGIDLXEW-UHFFFAOYSA-N
rxn:2:147486:160906,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCN(c2ccc(-c3ccc[nH]3)nn2)CC1,GAYMSFRUSOBPOB-UHFFFAOYSA-N
rxn:2:81404:115778,CCC(Nc1cnnc2c(OC)cc(C)cc12)c1cc(OC)c2c(c1)OCO2,WBDOVVAWACEKSA-UHFFFAOYSA-N
rxn:2:110360:170495,CCCOc1ccc(-c2ccc3c(c2)CCCC3Nn2c(=O)[nH][nH]c2=O)cn1,ADFMTIWWXZUHMU-UHFFFAOYSA-N
rxn:2:141847:169236,COc1ccc2oc(-c3cc(C)c(C(C)Nn4cnnn4)c(C)c3)cc2c1,WUKCFWJFJSRLJV-UHFFFAOYSA-N
rxn:2:153842:166763,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cnc3cccc(C)n23)C(C)C)cc1,OMDHYPVULVHTSJ-UHFFFAOYSA-N
rxn:2:151339:160027,CCOc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cc(-c3ccc4n[nH]c(C)c4c3)ccn2)cc1C,CADQMFCSJXMVJV-UHFFFAOYSA-N
rxn:2:152174:81380,CCCc1cn(-c2cccc(OC)c2)nc1NC(c1cn[nH]c1)C(C)(C)C,GVELGNMJDWKLMS-UHFFFAOYSA-N
rxn:2:156874:80498,CCOc1ccc(-c2nnnn2CC)cc1NC1c2cccc(C)c2OC1CC,BHJCJTVYLIXLJC-UHFFFAOYSA-N
rxn:2:109486:135192,Cc1ccc2c(c1)C(Nc1ncc(C(F)(F)c3nnn[nH]3)cc1C)C(F)CC2,WMSFXLYWBGEJQZ-UHFFFAOYSA-N
rxn:2:107035:130245,Cc1cc(NC(c2cccc(C)c2C)C2(C)CC2)c2nnc(CC(C)C)n2c1,REUDPIIWCXBBMH-UHFFFAOYSA-N
rxn:2:75319:159372,Cc1ccc2c(NC(C)c3ccc4c(c3)oc(=O)c3ccccc34)cnnc2c1,UFBCFZKTQMBFME-UHFFFAOYSA-N
rxn:2:153494:112249,CCc1cc(CC)c(C(CC)Nc2nnnn2Cc2nc3ccccc3[nH]2)c(CC)c1,TUPMYULJCOBWRW-UHFFFAOYSA-N
rxn:2:80594:170015,COc1cc(-c2cc(C(C)Nc3cc(=O)n4nccc4[nH]3)ccc2C)ccc1C,HMVFJVKFPOLGAC-UHFFFAOYSA-N
rxn:2:86497:133529,CCn1nnnc1-c1cccnc1NC1CCC2(C)c3cccc(OC)c3CCC2C1,AYKQTOVRAZFHCM-UHFFFAOYSA-N
rxn:2:139209:169613,CCc1cc(C)cc(CC)c1-c1ccc(C(CC)Nc2n[nH]c(=O)[nH]2)c(C)c1,WDUOAVQYGIQEIX-UHFFFAOYSA-N
rxn:2:70311:109244,CCCCc1c(C)ncc(NC(c2cn[nH]c2)C(C)C)c1C,BBGZQZAOJOEASN-UHFFFAOYSA-N
rxn:2:68063:170290,CCn1c(NC2CCc3cc(C)c(-c4cccc(OCC5CC5)c4)cc32)n[nH]c1=O,LQNWRBVEQCCFOM-UHFFFAOYSA-N
rxn:2:101075:150892,COc1ccnc(-c2ccc3c(c2)C(Nc2ccn(C4CC4)c(=O)n2)CCC3)c1C,VWJSQKFGFVBXGB-UHFFFAOYSA-N
rxn:2:130925:100837,Cc1ccn2c(C(C)C)nnc2c1NC(C)c1cccc(-c2ccco2)c1C,FKOPRYDRSGOJSS-UHFFFAOYSA-N
rxn:4:210459:226432,Cc1cc(-c2ccc(C3CCCC3)nc2F)c2ccnc(C#N)c2c1Cl,VAVICEKIUMIYNY-UHFFFAOYSA-N
rxn:4:212259:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2c(Cl)ncnc2c1C,NSCOTRAIMXRLIE-UHFFFAOYSA-N
rxn:4:179392:227945,Cc1cc(-c2ccc(OC3COC3)c(Cl)c2)ccc1N(C)C,KUEKGQQFTCKYOD-UHFFFAOYSA-N
rxn:4:211572:223282,Fc1cc(-c2ncc(F)c3cc[nH]c23)c2cn[nH]c2c1Cl,AZPJZKJSUCLKCL-UHFFFAOYSA-N
rxn:4:212231:223043,Cc1ccc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)c2ncncc12,XARWYSSVDZYDGB-UHFFFAOYSA-N
rxn:4:199098:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc2c(Cl)ccnc2c1C,VWMZQTAYUQWJHG-UHFFFAOYSA-N
rxn:4:217360:227472,CCCOc1ncc(Cl)cc1-c1n[nH]c2cc(Cl)cc([N+](=O)[O-])c12,VEFZDNWFAQEMCB-UHFFFAOYSA-N
rxn:4:212282:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2ncc(=O)n(C)c2c1,CLOLWYUDYCXXMN-UHFFFAOYSA-N
rxn:4:217551:227077,CCC(C)c1ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(F)c1,QXONHKZHBYNZNF-UHFFFAOYSA-N
rxn:4:218448:226336,Cc1c(-c2cc(C#N)c(C3CC3)cc2Cl)cnc2nccnc12,VIAZYJVNOHFTOF-UHFFFAOYSA-N
rxn:4:220564:223367,O=[N+]([O-])c1nc(-c2cnc3[nH]ccc3c2F)n[nH]1,IPMDHTTXCDPAGB-UHFFFAOYSA-N
rxn:4:211495:225306,COc1cc(F)c([Si](C)(C)C)c(F)c1-c1cc2[nH]ncc2cc1Cl,MQSLMJNZMJRERB-UHFFFAOYSA-N
rxn:4:221576:228365,N#CCn1nc([N+](=O)[O-])nc1-c1cnc(C2CC2)nc1Cl,URYJHRZDHRENBS-UHFFFAOYSA-N
rxn:4:215473:228020,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1c(F)cccc1C1CC1,OLHHPKUYLBTZBC-UHFFFAOYSA-N
rxn:4:197725:223922,CCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(C(=O)N(C)C4CCCCC4)c3)cc(C)c21,OSNVKFVAXHSPGR-UHFFFAOYSA-N
rxn:4:210293:227795,O=[N+]([O-])c1c(F)ccc(-c2cc(F)c([N+](=O)[O-])c3ccnc(Cl)c23)c1F,ONTKXMRYPQYXKB-UHFFFAOYSA-N
rxn:4:203386:228714,COc1cnn(Cc2ccc(-c3cnc(C#N)cc3C)cc2)c1,XVOXLEVRDNBMTA-UHFFFAOYSA-N
rxn:4:197799:227111,CCN1Cc2cc(-c3c(C)cc(C4CC4)cc3Cl)ccc2OCC1=O,WJHAFBCQFSXDCQ-UHFFFAOYSA-N
rxn:4:195160:226028,N#Cc1c(C(F)(F)F)ccc(-c2cc(F)cc([N+](=O)[O-])c2Cl)c1F,IWUFGCGPJBJUKM-UHFFFAOYSA-N
rxn:4:197727:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc3c(c2)OC(=O)N(C2CC2)C3)c1F,ZFJNCZXUZMHPPK-UHFFFAOYSA-N
rxn:4:216468:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2nncn2C2CC2)c1F,KAJXPQFLRYYCFD-UHFFFAOYSA-N
rxn:4:202978:228958,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(F)c(F)c2Cl)cn1,XUXOCOATYROGCR-UHFFFAOYSA-N
rxn:4:195172:227747,O=[N+]([O-])c1cc(-c2ccc(Cl)cc2C(F)(F)F)cc(F)c1Cl,QTAPORDAAVWXPQ-UHFFFAOYSA-N
rxn:4:208152:225311,O=[N+]([O-])c1cc(Cl)c(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)cn1,JHTSMOWKFYPDAA-UHFFFAOYSA-N
rxn:4:192326:222400,CC(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(C#N)c1,LQJYNANYBCABDS-UHFFFAOYSA-N
rxn:4:179392:228421,COc1cc(Cl)cc(-c2ccc(OC3COC3)c(Cl)c2)c1F,KCDAJFFKJDPARU-UHFFFAOYSA-N
rxn:4:216571:224302,CCn1nnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1C,QYXKKEBVPIZDOP-UHFFFAOYSA-N
rxn:4:175144:228380,COCCOc1cc(C)c(-c2ccc(C#N)c(Cl)c2F)cc1F,IGNXOTBWOUFPBW-UHFFFAOYSA-N
rxn:4:214964:229119,COC(=O)c1n[nH]c2ccc(-c3cncc(C)c3Cl)c([N+](=O)[O-])c12,YALDIDLXDANIJI-UHFFFAOYSA-N
rxn:4:204292:227118,CCOC(=O)c1cnn2c(-c3cc(Cl)cc(C4CC4)c3C)ccc(Cl)c12,ZQNQKPAILRBRFA-UHFFFAOYSA-N
rxn:4:178282:227965,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(C)ccnc1C(C)C,DYWJRVQFFOEXDX-UHFFFAOYSA-N
rxn:4:217260:226043,COc1c(F)cc(Cl)c(-c2nc(C#N)n3ccccc23)c1[N+](=O)[O-],IESDIBFWSSPOKQ-UHFFFAOYSA-N
rxn:4:216072:224302,CCCn1nnc2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)ccc21,QHZYVHIKWFAPBH-UHFFFAOYSA-N
rxn:4:192567:226337,N#Cc1cc(C2CC2)cc(-c2ccc(Cl)c(C3(C#N)CCC3)c2)c1Cl,YPDYDIQWOKXQOB-UHFFFAOYSA-N
rxn:5:198418:223456:223302,Cc1ccc2[nH]ccc2c1-c1noc2c(-c3ccc(=O)[nH]n3)cccc12,QJMDQCLDCFWIQR-UHFFFAOYSA-N
rxn:5:195464:223216:227447,Cc1cc(-c2ccc3c(c2)CCC(=O)N3)c(C#N)c(-c2c(F)ccc(C3CC3)c2F)c1,LEYBYZICAWGZNC-UHFFFAOYSA-N
rxn:5:198418:223456:223149,CCOc1cc2cn[nH]c2cc1-c1noc2c(-c3ccc(=O)[nH]n3)cccc12,CQXLQXZGQBKMHI-UHFFFAOYSA-N
rxn:5:197169:225654:223456,CC1CCCN(c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3OCC(C#N)=C4)cn2)C1,RBUYWZDQPVMDHS-UHFFFAOYSA-N
rxn:5:195464:229000:226135,CCc1ccncc1-c1cc(C)cc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,KDVLBWVRHHVMOL-UHFFFAOYSA-N
rxn:5:196871:227357:223456,CCC(=O)c1cc(-c2ccc(-c3ccc(=O)[nH]n3)cc2N2CCOCC2)ccc1F,ZLMAHJHMPOEQMC-UHFFFAOYSA-N
rxn:5:188408:223456:227122,CC(C#N)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccco2)c1,UGTICSWOEMWSKS-UHFFFAOYSA-N
rxn:5:181957:226380:223456,Cc1cc(-n2ccnc2)ccc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1,ZTSCQIBTOSZBEM-UHFFFAOYSA-N
rxn:5:194934:226907:229062,C#Cc1nc(-c2ccc(C#N)n2C)ccc1-c1cccc2c1CCC21CC1,GUNQKUAIRAFMFQ-UHFFFAOYSA-N
rxn:5:191333:223438:226710,C[Si](C)(C)c1c(F)ccc(-c2cc(-c3cn[nH]c3C(F)(F)F)ccc2CC#N)c1F,PWDMALLUUXYIQP-UHFFFAOYSA-N
rxn:5:196677:223456:226968,CC1(C)Cc2ccc(-c3ccc(-c4ccc(=O)[nH]n4)cc3N3CCCC3)cc2O1,PKVWLYKSSMFRLG-UHFFFAOYSA-N
rxn:5:198672:223456:227976,C[Si](C)(C)c1ccc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)nc3c2)cc1,WLBLGKKGFPCZPZ-UHFFFAOYSA-N
rxn:5:194934:226907:228876,C#Cc1nc(-c2cnn(C3CC3F)c2)ccc1-c1cccc2c1CCC21CC1,DJNAAEBYJSQUAY-UHFFFAOYSA-N
rxn:5:198672:223456:228383,Cc1cc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)nc3c2)cnc1C(F)F,QVBFLTOEXIHNDL-UHFFFAOYSA-N
rxn:5:196333:223456:227187,CN1Cc2c(cccc2-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c2)C1=O,RRRAGJUTQMBHMI-UHFFFAOYSA-N
rxn:5:198655:228047:223456,Cc1ccc(-c2ccnc3cc(-c4ccc(=O)[nH]n4)ccc23)c2nccn12,WGBPYHFFNXNDSV-UHFFFAOYSA-N
rxn:5:198418:228573:223112,Cc1cc(C#N)ccc1-c1cccc2c(-c3c(C(C)C)ccc4[nH]ncc34)noc12,MXOZDIHSVUOZMF-UHFFFAOYSA-N
rxn:5:194934:223324:228020,C#Cc1nc(-c2c(F)cccc2C2CC2)ccc1-c1cc(C)c2cn[nH]c2c1,PTUGBYFHYPNRND-UHFFFAOYSA-N
rxn:5:180880:228199:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cn(C3CCC3)nc2C)c1,YARYAPJOYRBRBU-UHFFFAOYSA-N
rxn:5:198122:223456:226752,COc1c(-c2ccc(-c3ccc(=O)[nH]n3)nc2)cccc1C(F)(F)F,VBLSTEJBKNPUOZ-UHFFFAOYSA-N
rxn:5:198197:223456:227863,O=c1ccc(-c2cc(-c3ccc4c(c3)CCCO4)c[n+]([O-])c2)n[nH]1,HPXABGPCMGJBAP-UHFFFAOYSA-N
rxn:5:192169:223456:228876,CC(C)Oc1cc(-c2cnn(C3CC3F)c2)cnc1-c1ccc(=O)[nH]n1,ZXQYVXXAEYPLSS-UHFFFAOYSA-N
rxn:5:191770:223456:226917,COc1ccc(-c2ccc(=O)[nH]n2)c([N+](=O)[O-])c1-c1cc(C)cc(C(C)(C)C)c1,GLPOWWKVBPKSBX-UHFFFAOYSA-N
rxn:5:181957:225609:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cccc(Oc3ccccn3)c2)cc1,ZYLWOSJZTFHEPZ-UHFFFAOYSA-N
rxn:5:194934:226325:228719,C#Cc1nc(-c2cc(C#N)ncc2C)ccc1-c1ccc(C(C)(C)C#N)cc1F,XRIBTAJAHUHKIX-UHFFFAOYSA-N
rxn:5:180142:226168:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccccc2-c2cccnc2)c1,CDWZQVIXWNQBFB-UHFFFAOYSA-N
rxn:5:198413:223456:228514,O=c1ccc(-c2ccc3c(-c4cccc(C5CC5)c4)noc3c2)n[nH]1,RXUJAXWEUXEFOD-UHFFFAOYSA-N
rxn:5:197412:226928:223456,CCn1ccc2cccc(-c3cnc(-c4ccc(=O)[nH]n4)c4c(OC)cccc34)c21,GPMUDSZAEVXXNI-UHFFFAOYSA-N
rxn:5:182710:226431:223456,O=C1COc2c1cc(-c1ccc(N3CCCC3)c(F)c1)cc2-c1ccc(=O)[nH]n1,PBAKYKORGNOIQE-UHFFFAOYSA-N
rxn:5:191678:228707:223456,CCOc1cc(-c2cnn(C(C)(C)C)c2)cnc1-c1ccc(=O)[nH]n1,NRMUWXRYZKRTOZ-UHFFFAOYSA-N
rxn:5:194934:226907:229057,C#Cc1nc(-c2cnn(C3CC3)c2)ccc1-c1cccc2c1CCC21CC1,FFYJBMNLBWNBAV-UHFFFAOYSA-N
rxn:5:191336:228833:223456,Cc1ccc(F)c(-c2cc(CC#N)cc(-c3ccc(=O)[nH]n3)c2)c1F,OTYAKUXNVRTSDJ-UHFFFAOYSA-N
rxn:5:198230:228165:223324,CCOc1ccc(F)c(-c2cnc(-c3cc(C)c4cn[nH]c4c3)cc2C)c1,WCTQWBDYKQSVMB-UHFFFAOYSA-N
rxn:5:182581:223456:226920,Cc1ccc(C(C)(C)C)cc1-c1ccc(C)c(-c2ccc(=O)[nH]n2)c1C,RZTQNGMXENPKBI-UHFFFAOYSA-N
rxn:5:181281:223456:227409,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C(C)(C)C)ncc1F,OFMBJYSHGDAKBO-UHFFFAOYSA-N
rxn:4:196829:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C3CCCOC3)cn2)c1F,SETXQSZMXNZDJA-UHFFFAOYSA-N
rxn:4:217361:225310,O=[N+]([O-])c1cc(Cl)c2c(-c3cc(C(F)(F)F)c(Cl)cc3C3CC3)n[nH]c2c1,CYMLWVAQFUZORA-UHFFFAOYSA-N
rxn:4:181865:223178,CONC(=O)c1ccc(F)c(-c2ccc([Si](C)(C)C)c(F)c2Cl)c1,QWKQQZZVMCYNFF-UHFFFAOYSA-N
rxn:4:217103:226710,C[Si](C)(C)c1c(F)ccc(-c2cnc(N3CCC(=O)CC3)nc2)c1F,RHPIBUYZXWUHNV-UHFFFAOYSA-N
rxn:4:220273:227101,Cc1cc(-c2ccc([N+](=O)[O-])cc2N=[N+]=[N-])c(Cl)cc1C1CC1,ALSXILNTHMBFOV-UHFFFAOYSA-N
rxn:4:181848:227787,C[Si](C)(C)c1cccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c1Cl,RAOPXZIXIOSYKC-UHFFFAOYSA-N
rxn:4:205177:226340,COc1cnc(-c2cc(C#N)cc(C3CC3)c2Cl)cc1[N+](=O)[O-],BMVDXYHMTSCYHC-UHFFFAOYSA-N
rxn:4:188069:228168,CCOc1ccc(-c2ccc(OCC#N)c(Cl)c2)c(Cl)c1,TWGRWDNALNZXRT-UHFFFAOYSA-N
rxn:4:188082:226893,N#CCOc1ccc(-c2cc(Cl)c(C(F)(F)F)cc2F)c(Cl)c1F,MAMUVDFMQIEUSZ-UHFFFAOYSA-N
rxn:4:192084:227110,Cc1cc(Cl)c(-c2ccc(C3(C#N)CC3)c(Cl)c2)cc1C1CC1,FFUPPCGBQVPFHZ-UHFFFAOYSA-N
rxn:4:173841:227118,CCOC(=O)C(=O)Cc1ccc(-c2cc(Cl)cc(C3CC3)c2C)cc1,WFKWKIUJCVDGLX-UHFFFAOYSA-N
rxn:4:208998:228204,Cc1cc(C#N)c(F)c(-c2cc(C3CCC3)nc(Cl)n2)c1,MVVVQHAKGWIMDT-UHFFFAOYSA-N
rxn:4:180179:226326,CCC(C)(C)c1cccc(-c2cccc(C3(C#N)CC3)c2F)c1,FPRFQVRXDUKTJW-UHFFFAOYSA-N
rxn:4:199089:226712,COCCOc1ccc(-c2cc(C)c3nccc(Cl)c3c2)c(F)n1,SDDWSOBQSOSENN-UHFFFAOYSA-N
rxn:4:197511:225562,CCN1C(=O)C(=O)c2cc(-c3ccc(F)c(COC(C)(C)C)c3)ccc21,ZZOAKHFYGAIJNO-UHFFFAOYSA-N
rxn:4:196622:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(N3CCCC3=O)c2Cl)c1F,XARSJLWXMYAYLW-UHFFFAOYSA-N
rxn:4:181577:228714,Cc1cc(C#N)ncc1-c1ccc(C(C)C)cc1Cl,QANYOJGJPWDLGU-UHFFFAOYSA-N
rxn:4:217336:226259,CCCCOc1ccc(-c2cnc3cc([N+](=O)[O-])ccn23)cc1Cl,BTFRQGPZZRKGGK-UHFFFAOYSA-N
rxn:4:210207:229182,COc1cc(-c2cc(F)cnc2Cl)cc2n[nH]c(Cl)c12,HJGJQUZUMFDMLI-UHFFFAOYSA-N
rxn:4:192160:227111,COCc1cc(C)c(-c2c(C)cc(C3CC3)cc2Cl)cn1,MOBJFNHXEXFTTM-UHFFFAOYSA-N
rxn:4:220564:227666,CC(=O)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(F)c1F,KAZGFKZFZIUHAJ-UHFFFAOYSA-N
rxn:4:201282:227949,CCCOc1ccc(-c2cc(C)c(C#N)c(C)c2)c(C#N)n1,HOADKQURQKFKHT-UHFFFAOYSA-N
rxn:4:211858:227031,N#Cc1cc(C2CC2)ccc1-c1cc(F)c2c(Cl)ncnc2c1,BUVXOJNZDXDPOH-UHFFFAOYSA-N
rxn:4:188371:223106,COc1c(CC#N)ccc(-c2cnc(N3CCC(O)C3)nc2Cl)c1Cl,ZWWBHOSNATZXFC-UHFFFAOYSA-N
rxn:4:220850:226336,N#Cc1cc(-c2cc([N+](=O)[O-])cn3ncnc23)c(Cl)cc1C1CC1,HCYHRZJVHRLMEO-UHFFFAOYSA-N
rxn:4:196415:226043,COc1c(F)cc(Cl)c(-c2cc(Cl)cc(-c3cccnc3)c2)c1[N+](=O)[O-],IDQZOYLWIRXZPU-UHFFFAOYSA-N
rxn:4:191360:225821,N#CCc1cc(-c2ccc(C3CC3)c(C(F)(F)F)c2)c(F)cc1Cl,SYCYKDINPCEBDA-UHFFFAOYSA-N
rxn:4:208399:226493,COCCOc1ccc(-c2cnc([N+](=O)[O-])c(C)c2)c(Cl)c1,UWZOHSHWSCWGNG-UHFFFAOYSA-N
rxn:4:196040:228421,COc1cc(Cl)cc(-c2cc(F)nc(C3COC3)c2)c1F,ZSYLHRLXHLPXBM-UHFFFAOYSA-N
rxn:4:198462:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc2ncoc2cc1F,OWJUHCNVNGNWNQ-UHFFFAOYSA-N
rxn:4:210207:223557,COc1cc(-c2c(F)ccc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)cc2n[nH]c(Cl)c12,MOCKQERWAHIWGZ-UHFFFAOYSA-N
rxn:4:188744:226841,COc1cc(-c2cnc(C(F)(F)F)c(OC)c2)ccc1C=C[N+](=O)[O-],VVWHITIHKVBOII-UHFFFAOYSA-N
rxn:4:216371:226021,O=[N+]([O-])c1n[nH]cc1-c1cc(Cl)ccc1OCC(F)(F)F,VAWRECQSYFNDRF-UHFFFAOYSA-N
rxn:4:198870:226043,COc1c(F)cc(Cl)c(-c2cc(F)c3oc(=O)n(C)c3c2)c1[N+](=O)[O-],ZORCSZPOVRIZBX-UHFFFAOYSA-N
rxn:4:211644:222412,CNC(=O)Nc1ccc(-c2ncc(F)c3c(Cl)c[nH]c23)cc1,KUQCXHRTJVGWCE-UHFFFAOYSA-N
rxn:4:218439:224926,CCOc1cc(C)c2cc(-c3c(C)[nH]c4c(Cl)ncnc34)ccc2n1,VCLJWBZNYNSSGE-UHFFFAOYSA-N
rxn:4:211769:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3cc(Cl)ncc3n2)ccc1Cl,CBMWXGFZWHDHKD-UHFFFAOYSA-N
rxn:4:191335:227072,COc1cc(C2CC2)ccc1-c1ccc(Cl)c(CC#N)c1,RTZFWIJFNOIXEI-UHFFFAOYSA-N
rxn:4:202978:227557,COc1ccc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)c(OC)c1Cl,NKMGNZUBFOSFGE-UHFFFAOYSA-N
rxn:4:218132:225204,Cc1c(-c2c(Cl)ccc3nn[nH]c23)cc(C(F)(F)F)cc1C1CC1,OWBIEKNEXSSBFI-UHFFFAOYSA-N
rxn:4:208152:228008,O=[N+]([O-])c1cc(Cl)c(-c2cc(Cl)cc(C3CC3)c2)cn1,QCRQQXVVTVWKBQ-UHFFFAOYSA-N
rxn:4:202978:223282,O=C([O-])[CH+]C=Cc1ncc(-c2cc(F)c(Cl)c3[nH]ncc23)cn1,HDPHBUKBRQTLSK-UHFFFAOYSA-N
rxn:4:218382:224309,Cc1cc2nncn2cc1-c1c(Cl)ccc(O[Si](C)(C)C(C)(C)C)c1F,OAXZQIGRAVMEKE-UHFFFAOYSA-N
rxn:4:218085:226340,N#Cc1cc(-c2n[nH]c3nccc(Cl)c23)c(Cl)c(C2CC2)c1,SQQLNLOEBASVDH-UHFFFAOYSA-N
rxn:4:220564:223293,O=[N+]([O-])c1nc(-c2cnc(-c3ncc[nH]3)nc2)n[nH]1,LDPUURFREWRCBJ-UHFFFAOYSA-N
rxn:4:178768:225231,CC1CCCCN1c1cc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)cnc1Cl,GNOWFWKKMLTMLG-UHFFFAOYSA-N
rxn:4:202978:226890,O=C([O-])[CH+]C=Cc1ncc(-c2cc(F)c(C(F)(F)F)cc2Cl)cn1,AVYMAFUSIDHIGQ-UHFFFAOYSA-N
rxn:4:210086:222871,CC(C)CNC(=O)c1ccc(-c2cc(Cl)c3ccnc(C#N)c3c2)cc1Cl,CUEVWNVLZHZAKQ-UHFFFAOYSA-N
rxn:4:201282:227787,CCCOc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c(C#N)n1,YOKVUQVFTNZFJZ-UHFFFAOYSA-N
rxn:4:198914:223121,Cc1c(-c2ccc(C(=O)NC3CC3)cc2)cc(Cl)c2cc[nH]c12,NHFMYOZNFUAKAA-UHFFFAOYSA-N
rxn:4:216430:225311,Cn1nc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)cc1[N+](=O)[O-],FPYHKPAAIIWSTE-UHFFFAOYSA-N
rxn:4:177278:222400,CC(C)COc1cccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1Cl,QBQZRLYYFOHWCX-UHFFFAOYSA-N
rxn:4:211581:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cc(F)c3cc[nH]c3n2)c1F,ITNNWIOGMWPFNK-UHFFFAOYSA-N
rxn:4:220564:227631,CC(C)(C)c1ncc(-c2n[nH]c([N+](=O)[O-])n2)c(Cl)n1,QKNZGDJMGSDYHL-UHFFFAOYSA-N
rxn:4:179266:225122,CC(=O)Cc1ccc(-c2cncc(O[Si](C)(C)C(C)(C)C)c2)c(Cl)c1F,WEVGTMGOECERDM-UHFFFAOYSA-N
rxn:4:215474:223917,Cc1cc(-c2cc(F)cc(C(=O)N(C)C3CCCCC3)c2)cnc1C1(C(F)(F)F)N=N1,VWUJUVLJXNOTGS-UHFFFAOYSA-N
rxn:4:178993:226337,CCOc1cccc(-c2cc(C3CC3)cc(C#N)c2Cl)c1Cl,ZPDYEEGAKSDGOJ-UHFFFAOYSA-N
rxn:4:188242:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(CC#N)c(C(F)(F)F)c2)cc(F)c1F,ZQZOOCDMXSHXTP-UHFFFAOYSA-N
rxn:4:197724:225117,CC(C)CCOc1cc(-c2ccc3c(c2)C(=O)C(=O)N3C(C)C)c(F)cc1F,GSVZKLMBDPUEEV-UHFFFAOYSA-N
rxn:4:217015:226854,COc1ccc(F)c(-c2ccc(-c3n[nH]c(C)n3)c(Cl)c2)c1[N+](=O)[O-],XIAVDOGVTURXFR-UHFFFAOYSA-N
rxn:4:210030:226636,Cc1ccn(-c2ccc(-c3ccc(Cl)c4c(C#N)nccc34)cn2)n1,HRUUICOYPRCQKP-UHFFFAOYSA-N
rxn:4:217243:223165,CC(=O)Nc1ccc(-c2ccc3[nH]cc(C#N)c3n2)c(Cl)c1C,ISUGCIZKMUKAGH-UHFFFAOYSA-N
rxn:4:216432:225869,Cc1nc(-c2ccc(N3CCOCC3)c(Cl)c2)[nH]c1[N+](=O)[O-],BDIYSMAQKZETAI-UHFFFAOYSA-N
rxn:4:217604:226043,COc1c(F)cc(Cl)c(-c2cc(OC)c3c(cnn3C)n2)c1[N+](=O)[O-],UQIIXUPUVVAYHM-UHFFFAOYSA-N
rxn:4:185770:227196,NOCCOc1ccc(-c2cc(F)c3cnccc3c2)cc1Cl,JRXWDOKWLAUDCO-UHFFFAOYSA-N
rxn:4:178719:226043,COc1c(F)cc(Cl)c(-c2cccc(C(=O)CF)c2)c1[N+](=O)[O-],KKOIHMQFMRYJDP-UHFFFAOYSA-N
rxn:4:218132:225941,FC(F)(F)c1cc(-c2c(Cl)ccc3nn[nH]c23)cnc1C1CC1,ANQOMNRNVUAVOI-UHFFFAOYSA-N
rxn:4:215473:226340,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(C#N)cc(C2CC2)c1Cl,MUYCWCOMOMBRAG-UHFFFAOYSA-N
rxn:4:190601:227118,COc1cc2c(cc1-c1cc(Cl)cc(C3CC3)c1C)oc(=O)n2CC(F)F,RXRAVSMTUCGOQA-UHFFFAOYSA-N
rxn:4:178282:225200,Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c(OC2CCCC2)c1F,VMLBXXMQJHYBJM-UHFFFAOYSA-N
rxn:4:197424:226712,COCCOc1ccc(-c2cc(OC)c3cccnc3c2Cl)c(F)n1,NFXNHBOUGBCAKE-UHFFFAOYSA-N
rxn:4:220570:224781,Cn1nc(-c2ccc(C3CCCO3)c(C(F)(F)F)c2)nc1[N+](=O)[O-],ONSVPANAPPLTNV-UHFFFAOYSA-N
rxn:4:212231:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(C)c2cncnc12,LLORRXNVSFULAB-UHFFFAOYSA-N
rxn:4:218053:226337,N#Cc1cc(C2CC2)cc(-c2n[nH]c3ncc(Cl)cc23)c1Cl,ZVSNTEXYOQPUOM-UHFFFAOYSA-N
rxn:5:194934:228267:228719,C#Cc1nc(-c2cc(C#N)ncc2C)ccc1-c1c(F)ccc(C)c1OC,SMQAYTLHWACXAM-UHFFFAOYSA-N
rxn:5:180445:223456:222989,Cc1cc(N2CCNCC2)ccc1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(C(C)C)c2)cc1,UJDKBBOBPVZKME-UHFFFAOYSA-N
rxn:5:196333:223456:223230,CC(=O)Nc1ccc(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c2)c(C)c1,ODDCAQNAOVNBHS-UHFFFAOYSA-N
rxn:5:196772:223456:225641,Cc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2ccnc(N3CCCC(C)C3)c2)c1,XMHNPSNQYKUERU-UHFFFAOYSA-N
rxn:5:182635:227461:223456,Cc1cn2cc(-c3ccc(-c4ccc(=O)[nH]n4)c4occc34)cc(F)c2n1,XIJWTGGOCBCNFV-UHFFFAOYSA-N
rxn:5:180882:222417:227036,C#Cc1cc(-c2cnc(=O)[nH]c2C(C)C)ccc1-c1cc(C2CC2)ccc1C#N,RNCHHCIUCGTXCD-UHFFFAOYSA-N
rxn:5:196333:223456:228656,O=c1ccc(-c2ccc(-c3cccc(-c4cccn5ccnc45)c3)cn2)n[nH]1,PGUBEBKJKVKVJV-UHFFFAOYSA-N
rxn:5:183228:223456:226969,CC1(C)CCc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc4c(c3)CCCC4=O)c2O1,ISBKVDGCIRTTEM-UHFFFAOYSA-N
rxn:5:196333:223456:227151,Cc1cc2cnn(C)c2cc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,YMMRYLUUTQQYFC-UHFFFAOYSA-N
rxn:5:181957:223346:223324,Cc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccc(-c2ccc3c(c2)CNC3=O)cc1,SJZICNWBTKHMLK-UHFFFAOYSA-N
rxn:5:192429:226601:223456,CC(C)Oc1ccc(F)c(F)c1-c1ccc(Oc2cccc(-c3ccc(=O)[nH]n3)c2)nc1,OPUMKHMTYSYTJL-UHFFFAOYSA-N
rxn:5:196417:228062:223456,O=c1ccc(-c2cccc(-c3ccc(-c4cncc5c4CCCO5)cn3)c2)n[nH]1,VAPYGAYDGZVENA-UHFFFAOYSA-N
rxn:5:182891:225603:223456,N#CC1(c2cccc(-c3cccc4c3CCC4c3ccc(=O)[nH]n3)c2F)CCC1,ATIMBBPDLQRCKU-UHFFFAOYSA-N
rxn:5:181957:223056:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(N3CCC(O)CC3)nc2)cc1,CMTUDOSNFQHLOU-UHFFFAOYSA-N
rxn:5:179756:225646:223456,Cc1cn(-c2ccc(-c3ccccc3Oc3cccc(-c4ccc(=O)[nH]n4)c3)c(C)c2)cn1,TXDLKWAHWYKOEW-UHFFFAOYSA-N
rxn:5:180413:223456:223216,Cc1cc(-c2ccc3c(c2)CCC(=O)N3)c(C)cc1C(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1,LKXXCIPYDRCBMH-UHFFFAOYSA-N
rxn:5:180141:223456:226931,COc1ccc(-c2c(C)ccc3ncccc23)cc1-c1ccc(-c2ccc(=O)[nH]n2)cc1,CJIIQMPGRBZOHN-UHFFFAOYSA-N
rxn:5:181957:226141:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccccc2OC2CCCC2)cc1,BHBYDFSGNXLOAN-UHFFFAOYSA-N
rxn:5:181957:226180:223456,Cc1cc(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2)cc(C2CCCC2)n1,OZFDRHCSIZDRFR-UHFFFAOYSA-N
rxn:5:195464:223216:228131,Cc1cc(-c2cc(F)cc(CC#N)c2)c(C#N)c(-c2ccc3c(c2)CCC(=O)N3)c1,SXSCMNACBXNXSB-UHFFFAOYSA-N
rxn:5:196333:223456:228967,Cn1cc(-c2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c2)c(C(F)F)n1,DSIRPKLYZOAHIN-UHFFFAOYSA-N
rxn:5:198230:227447:226134,Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1c(F)ccc(C2CC2)c1F,AZOBKDSWDMDSOF-UHFFFAOYSA-N
rxn:5:198474:223456:226203,O=c1ccc(-c2cc(-c3ccc4c(cnn4C4CC4)c3)c3ncoc3c2)n[nH]1,KJSUUALSXXZGRV-UHFFFAOYSA-N
rxn:5:195794:223324:228657,Cc1cc(-c2cc(-c3cccn4nccc34)c(C3CC3)cn2)cc2[nH]ncc12,OCLACEOXPCCCMN-UHFFFAOYSA-N
rxn:5:198403:223456:227872,O=C1CCc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4ncoc34)ccc21,DFPJOQKLIHVKJA-UHFFFAOYSA-N
rxn:5:182341:223456:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc([C@@H]2COc3c(cccc3-c3ccc(=O)[nH]n3)O2)cc1,DRALNWMBEJKWLD-FQEVSTJZSA-N
rxn:5:197425:223112:223456,COc1cc(-c2c(C(C)C)ccc3[nH]ncc23)cc2ccc(-c3ccc(=O)[nH]n3)nc12,ZZRRZCKWFIMVJL-UHFFFAOYSA-N
rxn:5:199129:223456:227020,O=c1ccc(-c2cc3c(c(-c4cncc(C#CC5CC5)c4)c2)OCCN=C3)n[nH]1,SSEHCRWDISXUMB-UHFFFAOYSA-N
rxn:5:194946:226068:223456,Cc1cc(C(C)(C)C)cc(C)c1-c1cccc(-c2ccc(=O)[nH]n2)c1C#N,XTHWINHWOONRKJ-UHFFFAOYSA-N
rxn:5:191915:223456:226142,CC(C#N)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(OC2CCCC2)c1,JTSRLOOQXHAXNM-UHFFFAOYSA-N
rxn:5:198672:223456:227767,CCn1cc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)nc3c2)c(C(F)(F)F)n1,FELXPXZNULLLMS-UHFFFAOYSA-N
rxn:5:194934:226907:223250,C#Cc1nc(-c2ccc3c(c2)NC(=O)CO3)ccc1-c1cccc2c1CCC21CC1,FLZSSSKRHSBQMR-UHFFFAOYSA-N
rxn:5:198672:223456:229025,Cc1cc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)nc3c2)c(C)n1C,WPAPJDRDJFLHET-UHFFFAOYSA-N
rxn:5:180880:227907:223456,C#Cc1cc(-c2cncc(C(C)CC)c2)cc(-c2ccc(=O)[nH]n2)c1,YRDNSXHRCJZEPP-UHFFFAOYSA-N
rxn:5:179197:223456:226203,O=c1ccc(-c2ccc(OC3CC3)c(-c3ccc4c(cnn4C4CC4)c3)c2)n[nH]1,LOECAJBLISDDID-UHFFFAOYSA-N
rxn:5:199082:223456:225422,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(N(C)C)c2ccccc12,CLDSGEWYGDDXDM-UHFFFAOYSA-N
rxn:5:194447:226326:223456,CCCc1cc(-c2ccc(=O)[nH]n2)c2ccc(-c3cccc(C4(C#N)CC4)c3F)c(C)c2n1,NBVPGQQNEOWOHA-UHFFFAOYSA-N
rxn:5:181957:227438:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccnc(C3CCOC3)c2)cc1,GCFIFNXLEPMKCC-UHFFFAOYSA-N
rxn:5:194946:223369:226907,N#Cc1c(-c2cc(F)c3cn[nH]c3c2)cccc1-c1cccc2c1CCC21CC1,VYKRJIOXNFYRGR-UHFFFAOYSA-N
rxn:1:60332:1548,CCc1nc(-n2cc(C(C)(C)Oc3ncc(I)cc3C(F)(F)F)nn2)n[nH]1,LTTOODVAEIJTCO-UHFFFAOYSA-N
rxn:1:43689:18786,CC(n1nccc1-c1cn(CC#Cc2nc(Br)ccc2O)nn1)C1(C)CC1,RKCOKUNMWLQTPV-UHFFFAOYSA-N
rxn:1:59584:38353,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)n1cc(-c2nc(Br)cnc2N)nn1,AMERZRGIIPDYHW-UHFFFAOYSA-N
rxn:1:44511:18174,OC(CCl)Cn1cc(-c2ccc(-n3cc(C4CC4)cn3)cc2)nn1,WDYJYUCNWSWEMX-UHFFFAOYSA-N
rxn:1:43320:6611,O=C(c1cc(C#CCn2cc(Cn3ccn4ncc(CCl)c34)nn2)c[nH]1)C(Cl)(Cl)Cl,BQVSBHOKVCAXHE-UHFFFAOYSA-N
rxn:1:41718:1220,O=C(O)c1cc(Cl)nc(NCc2cn(-c3cc(Br)ccc3I)nn2)c1,ARGMJYQAAWADLM-UHFFFAOYSA-N
rxn:1:42315:19435,Oc1cccc(Cl)c1Cn1cc(-c2cn(CC#Cc3c(Cl)ccnc3Cl)nn2)cn1,ZIIVHQTZJQQAQG-UHFFFAOYSA-N
rxn:1:45749:17745,O=C1Nc2c(Br)cc(-c3cn(CCC=Cc4cnc(O)c(Cl)c4)nn3)cc2C12CCCC2,MOFGMHDRNHZRPK-UHFFFAOYSA-N
rxn:1:43298:23620,Cc1cc(C#CCn2cc(C(C)CCI)nn2)c(N)c(C(=O)O)c1,YRSAPACYFQLESF-UHFFFAOYSA-N
rxn:1:42684:23538,Nc1c(-c2cn(CC#Cc3cccc(C(=O)O)n3)nn2)oc2c(I)cncc12,QBMAIIBVPBCWLM-UHFFFAOYSA-N
rxn:1:44511:16100,OC(CCl)Cn1cc(-c2ccc(-n3cc(Cl)c(CC4CCC4)n3)cc2)nn1,MTWFPIOAAXFSOQ-UHFFFAOYSA-N
rxn:1:60811:38145,O=C(Cl)O[C@@H]1CCCC[C@H]1n1cc(-c2cc(I)ccc2Cl)nn1,PKXWQMYNLKIZCR-ZIAGYGMSSA-N
rxn:1:45337:22344,COc1cnn(Cc2cn(-c3cc4cccc(Cl)c4oc3=O)nn2)c1I,MRGPLJNWYBSAAD-UHFFFAOYSA-N
rxn:1:62145:31526,O=C(c1ccoc1)n1cc(-c2cc(I)cc(I)c2)nn1,GQRLCWCHJXMWKQ-UHFFFAOYSA-N
rxn:1:62688:23632,CN[C@H]1COC[C@@H]1OCc1cn(-c2cc(I)cc(I)c2I)nn1,RVQWNFIZWISUAZ-AAEUAGOBSA-N
rxn:1:45437:9162,Cc1ccc2c(C)[n+](Cc3cn(-c4cc5cc(Cl)c(O)c(Cl)c5oc4=O)nn3)ccn12,LAZMBAQRNMHBLR-UHFFFAOYSA-O
rxn:1:57689:37726,OCc1ccc(Cl)c(CCCn2cc(-c3cc(Cl)cc(Cl)c3O)nn2)c1,RUZSHNGVVGNJQC-UHFFFAOYSA-N
rxn:1:48658:771,Cc1cnc(Cn2cc(CCC3(CCI)N=N3)nn2)c(C)c1Cl,ABDFFPNLVMPZEJ-UHFFFAOYSA-N
rxn:1:60636:18240,Cc1nc(Cl)ccc1-n1cc(Cn2ncc(C3CC3)c2I)nn1,OYSKYICBCTZHJI-UHFFFAOYSA-N
rxn:1:60277:14117,O=C(c1cn(Cc2nc(Cl)ccc2Br)nn1)c1cccc(Cl)c1Cl,UFUHARNVCCWZHO-UHFFFAOYSA-N
rxn:1:60148:17309,CC(C)c1cc(-c2cn([C@H](C)[C@H](N)C(=O)O)nn2)nn1-c1ccc(Cl)cc1Br,QLHJZJCZACUYDX-QGHHPUGFSA-N
rxn:1:62688:2600,NCCCCc1ccccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,FZHLUHQGHVCEAA-UHFFFAOYSA-N
rxn:1:60111:23520,Cc1ccnc2oc(-c3cn(I)nn3)c(N)c12,BZHHTZLXYWYGCR-UHFFFAOYSA-N
rxn:1:40941:21538,CC(C)Cc1cc(-c2cn(CC3(CC#N)CC3)nn2)n(Cc2cccc(Br)c2O)n1,SZTJQRYESZLUAC-UHFFFAOYSA-N
rxn:1:43760:26395,O=C1CC(c2cn(-c3cccc(C#CCBr)c3)nn2)CN1c1c(Cl)cncc1Cl,FDHKKBQVIBXFPM-UHFFFAOYSA-N
rxn:1:42204:18429,CC(c1ccccc1Cl)n1cc(-c2nn(-c3ccc(O)c(O)c3)cc2C2CC2)nn1,HNSCZKDFXIBOSF-UHFFFAOYSA-N
rxn:1:41718:39380,OCC1CCCN1Cc1cn(-c2cc(Br)ccc2I)nn1,FQAPYYOGUFPONM-UHFFFAOYSA-N
rxn:1:43741:1188,OC(c1ccc(I)cc1)c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,VRTWXBFYQCTCLC-UHFFFAOYSA-N
rxn:1:44511:22699,CCc1nn(-c2cncc(-c3cn(CC(O)CCl)nn3)c2)c(I)c1Br,IBBJTTSTBDWREE-UHFFFAOYSA-N
rxn:1:44511:18335,COc1cc(-c2cn(CC(O)CCl)nn2)ccc1-n1cc(C)c(I)n1,SWGVIKLFHQHXLL-UHFFFAOYSA-N
rxn:1:62688:2594,CC(C)(N)c1ccccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,WJRIKOVLTHOXDX-UHFFFAOYSA-N
rxn:1:43320:23808,O=C(c1cc(C#CCn2cc(C3(n4cncn4)CCCC3)nn2)c[nH]1)C(Cl)(Cl)Cl,ZJOLOZZUFRUMHR-UHFFFAOYSA-N
rxn:1:62688:33720,COc1ccc2c(c1)C(C(=O)Nc1ccc(-c3cn(-c4cc(I)cc(I)c4I)nn3)nc1)CC2,WVYIGGWBHIPHMX-UHFFFAOYSA-N
rxn:1:59847:32416,CC1(C#N)CC(c2cn([C@@H]3CCCCC[C@H]3I)nn2)C1,PAMDYDIFISRZRU-VYKPZMDHSA-N
rxn:1:62499:20555,CC1(C)OB(CCCCn2cc(-c3cnc(Cl)c(I)c3N)nn2)OC1(C)C,PRHTVUHDKDXMPX-UHFFFAOYSA-N
rxn:1:40941:21550,CC(C)Cc1cc(-c2cn(CC3(CC#N)CC3)nn2)n(Cc2c(O)cccc2Br)n1,DFKNNPSUDVAHPE-UHFFFAOYSA-N
rxn:1:56297:31896,O=C(O)c1ncc(C2CC2Cn2cc(-c3ccncc3I)nn2)cc1Cl,LDKMPVHVXMESAG-UHFFFAOYSA-N
rxn:1:60111:29068,CC1(C)OB(C(F)=Cc2cccn(Cc3cn(I)nn3)c2=O)OC1(C)C,JHFMZRDQZMQGFH-UHFFFAOYSA-N
rxn:1:44511:18336,CCc1cn(-c2ccc(-c3cn(CC(O)CCl)nn3)cc2)nc1I,YBXVCZVRMJNEED-UHFFFAOYSA-N
rxn:3:59446:3254:125756,Cc1ccc(-c2cn([C@H]3C[C@@H](C(=O)NC4CCC45CC5)C3)nn2)c2ccccc12,PPHYNTFIJWQWHO-AQKKSAQBSA-N
rxn:3:59818:34484:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(-c3ccnn3C(C)C)nn2)ccc1F,OOWABMTVYLKHKX-UHFFFAOYSA-N
rxn:3:52731:38795:124451,CCC1CC(C)(NC(=O)c2ccc(F)cc2C2CC2CCn2cc(-c3ccnc(F)c3)nn2)C1(C)C,DESQPGPDVSLFJY-UHFFFAOYSA-N
rxn:3:50803:3846:129005,COc1ccc(-c2ccccc2)c(NC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)c1,JSTFBLFZSLNSJS-UHFFFAOYSA-N
rxn:3:59818:2577:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(C(C)(C)CF)nn2)ccc1F,BNZGYYOFHOFRPL-UHFFFAOYSA-N
rxn:3:59818:23824:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(C(C)(C)n3ccnc3)nn2)ccc1F,INCVRTAQQWIHOC-UHFFFAOYSA-N
rxn:3:58665:11968:120972,O=C(CCCc1cccc(-n2cc(CC3CC3)nn2)c1)Nc1c2c(cc3c1C1(CC3)CC1)CCC2,FPIKFZGAZVZETB-UHFFFAOYSA-N
rxn:3:43541:2803:127495,CC(C)(c1cccnc1)c1cn(CC#Cc2ccc(C(=O)NC3CC3F)cc2C(F)(F)F)nn1,LKLWCVIBZHPENS-UHFFFAOYSA-N
rxn:3:45168:39496:101572,CCc1ccc(C)c(CC)c1NC(=O)CCc1cccc(-n2cc(C3CC4CC4C3)nn2)c1,QBEHLBOALBNVCJ-UHFFFAOYSA-N
rxn:3:60338:6164:105551,C[Si]1(C)CCC(c2cn(-c3cc(C(=O)NCC(C4CC4)C4CC4)ccc3C(F)(F)F)nn2)C1,KMZVJWKKWVRUNQ-UHFFFAOYSA-N
rxn:3:60638:28725:145420,Cc1cc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)ccc1C(=O)NC(Cc1ccc2ccccc2c1)C(C)(C)C,DJBPXSPPTUGCDI-DJNHAPHASA-N
rxn:3:59818:82:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(C(C)(F)C3CCC3)nn2)ccc1F,HXFVHRJSVBMDMK-UHFFFAOYSA-N
rxn:3:40071:2946:131980,CCn1cncc1-c1cn(-c2cccc(C(=O)NCC3(c4ccccc4C)CC3)c2)nn1,VHCFKAKIHNXKGC-UHFFFAOYSA-N
rxn:3:60338:38590:111395,CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cc(F)cc(F)c3)nn2)c1)c1ccccc1,IVBJJBXBDWLYHS-QHCPKHFHSA-N
rxn:3:41045:38590:77097,O=C(Cc1ccc(F)cc1C=CCn1cc(-c2cc(F)cc(F)c2)nn1)N[C@@H](C1CCC1)C1CC1,HDMVZXZZSFLHHF-MHZLTWQESA-N
rxn:3:50803:413:115210,Cc1cncc(-c2cn(-c3ccc(C(=O)NC4CCC4(C)c4ccccc4)cc3)nn2)c1C,OCQWIHZEBZIFMQ-UHFFFAOYSA-N
rxn:3:59818:23824:146051,COc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(C(C)(C)n3ccnc3)nn2)ccc1F,PUAMNKVOOYRMII-UHFFFAOYSA-N
rxn:3:41422:21267:88237,CC(C)c1cn(CC=Cc2cc(C(=O)NOC3CC3)cc(C(F)(F)F)c2)nn1,JEIJUDSXZQAWMY-UHFFFAOYSA-N
rxn:3:43542:2184:96332,CC(c1cn(CC#Cc2ccc(C(=O)NOCC3CC3)c(C(F)(F)F)c2)nn1)n1cccn1,SQNFLZAEMPESBG-UHFFFAOYSA-N
rxn:3:50159:39087:140697,CC(C)CC[C@H](NC(=O)c1cccc(C2C(Cn3cc(C4CC4)nn3)C2(F)F)c1)c1ccoc1,OQXFGLCSUVMPNC-MHIUNMELSA-N
rxn:3:54431:39087:127758,Cc1cc(C(=O)NCC2(c3c(C)cccc3C)CC2)ccc1C1C(CCn2cc(C3CC3)nn2)C1(F)F,QENXAIBESSAVEH-UHFFFAOYSA-N
rxn:3:45168:32416:82231,CC1(C#N)CC(c2cn(-c3cccc(CCC(=O)Nc4c(C5CCCC5)cccc4C4CCCC4)c3)nn2)C1,OYJCQTWIVAYXPQ-UHFFFAOYSA-N
rxn:3:41062:38333:119381,CC[C@H](C)[C@@H](C)NC(=O)c1c(C)cc(C=CCn2cc(-c3cccc(F)c3)nn2)cc1C,PYWQCOJCYWOHSP-FXAWDEMLSA-N
rxn:3:40071:2946:75584,CCn1cncc1-c1cn(-c2cccc(C(=O)NCC(C)(C)c3cccc(OC)c3)c2)nn1,IBAZWEQISVUXFG-UHFFFAOYSA-N
rxn:3:59446:38787:102697,Cc1occc1C(NC(=O)[C@H]1C[C@@H](n2cc(-c3cc(F)cc(C#N)c3)nn2)C1)C1C2CC3CC(C2)CC1C3,XSWRVYSTDCVZRH-LYMUJZOISA-N
rxn:3:59820:12104:82740,CCc1cn(-c2cc(C(=O)NCC(C)C3(c4ccc(C)o4)COC3)cc(C(F)(F)F)c2)nn1,AJMKDPBLILDWLQ-UHFFFAOYSA-N
rxn:3:60338:29586:157940,CC=C(C)c1cn(-c2cc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)ccc2C(F)(F)F)nn1,MQBIVQOEGGKVHK-UHFFFAOYSA-N
rxn:3:43541:2803:128145,CC(C)(c1cccnc1)c1cn(CC#Cc2ccc(C(=O)NC3C[C@@H]3F)cc2C(F)(F)F)nn1,LKLWCVIBZHPENS-XJDOXCRVSA-N
rxn:3:60340:808:127588,Cc1ccccc1OC(C)(C)CC(C)NC(=O)c1ccc(-n2cc(CCCF)nn2)c(C)c1,NLMFATFVOKIRBS-UHFFFAOYSA-N
rxn:3:59818:34484:146051,COc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(-c3ccnn3C(C)C)nn2)ccc1F,SWIAQPKMNWSPQZ-UHFFFAOYSA-N
rxn:3:60340:12104:106682,CCc1cn(-c2ccc(C(=O)NCC3C(c4ccc(OC)cc4C)C3(F)F)cc2C)nn1,PUMMCUGAKLODFC-UHFFFAOYSA-N
rxn:3:59818:23110:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(C3(CCF)CCC3)nn2)ccc1F,KDWXVDBQVSWQAN-UHFFFAOYSA-N
rxn:3:49518:14351:123892,N#CC12CC(c3cn(-c4cccc(C5C(C(=O)NC6(Cc7ccccc7)CCCCCC6)C5(F)F)c4)nn3)(C1)C2,QIMAGHLBJYHPBK-UHFFFAOYSA-N
rxn:3:42913:38333:73941,COCC1(NC(=O)c2ccc(C)c(C#CCn3cc(-c4cccc(F)c4)nn3)c2)CC1(C)C,VKGOLUMVOHWBLH-UHFFFAOYSA-N
rxn:3:50803:6155:114120,COc1ccc(C#CCCNC(=O)c2ccc(-n3cc(-c4nnn(C)n4)nn3)cc2)c(C)c1,CGMGBSHLRJWVBX-UHFFFAOYSA-N
rxn:3:43541:2803:127225,CC(C)(c1cccnc1)c1cn(CC#Cc2ccc(C(=O)N[C@H]3C[C@H]3F)cc2C(F)(F)F)nn1,LKLWCVIBZHPENS-UXHICEINSA-N
rxn:3:59820:19284:142033,CONC(=O)c1cc(-n2cc(-c3cnn(C(C)c4c(C)cccc4F)c3)nn2)cc(C(F)(F)F)c1,XUFBKBLVVURWAT-UHFFFAOYSA-N
rxn:3:41046:9305:118286,O=C(Cc1cc(F)ccc1C=CCn1cc(-c2cc(F)ccc2F)nn1)NC1C2(CCC2)C12CCC2,JNBNFCPXHYJYQR-UHFFFAOYSA-N
rxn:3:59818:23797:146051,COc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(C(C)(C)n3cccn3)nn2)ccc1F,KEDOQFWRQMHAKD-UHFFFAOYSA-N
rxn:3:62466:881:84681,Cc1cc(F)cc(-c2cn(C3CCC(C(=O)NCC4(C5CC5)CC4)C4CCC43)nn2)c1,XOCSIKLUJVSBMX-UHFFFAOYSA-N
rxn:3:56161:6155:101572,CCc1ccc(C)c(CC)c1NC(=O)c1ccc(C)c(C2CC2Cn2cc(-c3nnn(C)n3)nn2)c1,YFVOCXRMUYURGT-UHFFFAOYSA-N
rxn:3:50803:23186:115197,CC(Cc1ccc2c(c1)CC(C)O2)NC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,MIOHTESEZLLZBN-ASEYPMHZSA-N
rxn:3:61523:9305:114617,O=C(NCC(F)(C1CC1)C1CC1)C1(n2cc(-c3cc(F)ccc3F)nn2)CCC1,TVHWPWHKWWOCLS-UHFFFAOYSA-N
rxn:3:50803:23186:166411,N#C[C@@H]1C[C@@H]1c1cn(-c2ccc(C(=O)NC(Cc3ccc4ccccc4c3)C3CCC3)cc2)nn1,XUAALDZUJIZHTP-OGUPFJCYSA-N
rxn:3:49508:11968:85583,O=C(C#Cc1cccc(-n2cc(CC3CC3)nn2)c1)NC1(C2Cc3ccccc3C2)CC1,IQKUBBSHEACWIA-UHFFFAOYSA-N
rxn:3:50803:11968:105205,Cc1ccc(C2CCC2NC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)c(C)c1,WZQSTBOEMDTWLP-UHFFFAOYSA-N
rxn:3:50803:2758:92748,COc1ccc(C(C)NC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)c(C)c1C,FHXFIPXXQDDTGG-UHFFFAOYSA-N
rxn:3:50803:23186:169973,N#C[C@@H]1C[C@@H]1c1cn(-c2ccc(C(=O)N[C@@H](c3ccc4c(c3)Cc3ccccc3-4)C3CCC3)cc2)nn1,GEVKRBORBJHIGP-QGUTYXHZSA-N
rxn:3:50803:38559:97157,Cc1ccc(C2CC2CNC(=O)c2ccc(-n3cc(Cn4ccnn4)nn3)cc2)c(C)c1,NYWVHPSTSFGLSU-UHFFFAOYSA-N
rxn:3:60340:32195:136430,Cc1cc(C(=O)NC2(C(C)c3ccccc3)CC2)ccc1-n1cc(-c2cc(F)cnc2F)nn1,UURBARHYHNVTKI-UHFFFAOYSA-N
rxn:3:41076:881:72412,Cc1cc(F)cc(-c2cn(CC=Cc3cc(F)c(F)cc3C(=O)N[C@H](C)CC3CC3)nn2)c1,NOHMJPOGYMZHGF-MRXNPFEDSA-N
rxn:3:50803:5469:69192,Cc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc(-c4cnn(C)c4C#N)nn3)cc2)c1,OPRIXKXZHQCFMX-UHFFFAOYSA-N
rxn:3:59969:32416:95440,CC(C)c1cc(C(C)C)c(NC(=O)[C@@]23C[C@@H](n4cc(C5CC(C)(C#N)C5)nn4)[C@@H]2C3)c(C(C)C)c1,AGFLAXOQHKZTSW-ULFDRHTISA-N
rxn:3:50803:927:166411,CC(C)(C#N)CCc1cn(-c2ccc(C(=O)NC(Cc3ccc4ccccc4c3)C3CCC3)cc2)nn1,ZLXLTJJCVUOTLM-UHFFFAOYSA-N
rxn:3:60638:31361:98985,CCC(C)(CNC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1C)Cc1cccc(C)c1,PGOAWEGSNSHLDU-UHFFFAOYSA-N
rxn:3:56114:12099:131980,CCCc1cn(CC2CC2c2ccc(C(=O)NCC3(c4ccccc4C)CC3)cc2F)nn1,VXDYYUYHWSWRIH-UHFFFAOYSA-N
rxn:3:41422:38333:73941,COCC1(NC(=O)c2cc(C=CCn3cc(-c4cccc(F)c4)nn3)cc(C(F)(F)F)c2)CC1(C)C,SHOJYLVTIGXCCB-UHFFFAOYSA-N
rxn:3:49485:38333:132806,O=C(NC(C1CCC1)C1CC1)C1CC(n2cc(-c3cccc(F)c3)nn2)C1,PKSWDTCOUUAEHB-UHFFFAOYSA-N
rxn:3:53319:32416:134395,CC1CCCC(C2(NC(=O)CC3C(c4cccc(-n5cc(C6CC(C)(C#N)C6)nn5)c4)C3(F)F)CC2)C1,ZDTINZADWBUJAY-UHFFFAOYSA-N
rxn:3:40071:2946:129184,CCn1cncc1-c1cn(-c2cccc(C(=O)N[C@H](C)c3cccc4c3CCO4)c2)nn1,WSQQIPASHNQHDW-MRXNPFEDSA-N
rxn:3:50803:39087:99811,COC1C(CNC(=O)c2ccc(-n3cc(C4CC4)nn3)cc2)C1(C)c1ccccc1,MEJJRVAYCWWIRZ-UHFFFAOYSA-N
rxn:3:60338:32082:91725,CCOC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cnn(C)n3)nn2)c1)C(C)(C)C,WFSGWCVNIIUHQP-UHFFFAOYSA-N
rxn:3:60340:32195:71253,Cc1cc(C(=O)NC2(C3(c4ccccc4)CC3)CC2)ccc1-n1cc(-c2cc(F)cnc2F)nn1,CLLHHLDLZOCYKH-UHFFFAOYSA-N
rxn:3:50803:39007:107813,CCC(CNC(=O)c1ccc(-n2cc(-c3ncc(C)cc3F)nn2)cc1)c1ccccc1,MQWVEUXDCSNKQS-UHFFFAOYSA-N
rxn:3:50803:39007:125928,CC[C@H](CNC(=O)c1ccc(-n2cc(-c3ncc(C)cc3F)nn2)cc1)c1ccccc1,MQWVEUXDCSNKQS-GOSISDBHSA-N
rxn:3:60638:23206:66907,Cc1ccccc1CC1(CNC(=O)c2ccc(-n3cc(-c4ncn(C)n4)nn3)cc2C)CC1,BQRUOPPSEQZNMP-UHFFFAOYSA-N
rxn:3:50803:808:143216,Cc1ccccc1C1(c2cccc(NC(=O)c3ccc(-n4cc(CCCF)nn4)cc3)c2)COC1,SMUSBFFSSXOHTN-UHFFFAOYSA-N
rxn:3:52746:12104:133507,CCc1cn(CCC2CC2c2ccc(C(=O)NCC(C)Oc3ccccc3C)cc2C)nn1,HJXGKEQBLQHSMU-UHFFFAOYSA-N
rxn:3:50803:2946:77320,CCn1cncc1-c1cn(-c2ccc(C(=O)NCCOc3ccccc3)cc2)nn1,SXYLMWBPLOXLKO-UHFFFAOYSA-N
rxn:3:59820:12104:82168,CCc1cn(-c2cc(C(=O)NCCC3CCc4ccc5occc5c43)cc(C(F)(F)F)c2)nn1,YTUVPJHZHFCHES-UHFFFAOYSA-N
rxn:3:59820:11968:113746,CCc1cccc2c1CC[C@@H]2NC(=O)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,BNMILJQRZYOXMG-QHCPKHFHSA-N
rxn:3:50803:2758:129504,CC(CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)C1c2cocc2CC1C,CYLJPDXEBBJFNH-UHFFFAOYSA-N
rxn:3:59818:6146:113646,CCONC(=O)c1cc(-n2cc(-c3cnn(C)c3CC(C)C)nn2)ccc1F,AZLHMHBGKYCFOV-UHFFFAOYSA-N
rxn:3:50803:2758:100413,Cc1cccc2c1C(C)(C)CCC2NC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,SDEHWIIIMVSFRJ-UHFFFAOYSA-N
rxn:1:60111:2456,O=C(OCCBr)c1cn(I)nn1,GXWYGKZYSUAIOO-UHFFFAOYSA-N
rxn:1:40941:20734,N#CCC1(Cn2cc(-c3cc(C4CC4)nn3Cc3ccc(O)cc3Br)nn2)CC1,MOPJOCVSGRGLMS-UHFFFAOYSA-N
rxn:1:49294:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(-c3cccc(C(O)C(O)CCBr)c3)nn2)c1,WJNKPBNMMGCZOG-UHFFFAOYSA-N
rxn:1:62649:420,O=c1[nH]ncc(-n2cc(-c3cccc(Oc4ccc(I)cn4)c3)nn2)c1Br,CECZMEUTVJYNKY-UHFFFAOYSA-N
rxn:1:62179:23613,NC(Cc1ccc(Cl)c(Cl)c1)c1cn(-c2cncc(Br)c2)nn1,QTVPOJQOEDJQHN-UHFFFAOYSA-N
rxn:1:51538:22338,COc1cnn(-c2ccc(-c3cn(CC(=O)Cl)nn3)cc2)c1I,BSAZXCUOBOHFRM-UHFFFAOYSA-N
rxn:1:60111:7448,Fc1cnc(Cl)nc1-c1cn(I)nn1,WDAOAOSXKFCVKW-UHFFFAOYSA-N
rxn:1:59909:5158,CCCC(Cc1cn(-c2cc(Cl)c(Br)cc2Cl)nn1)c1c(F)cccc1Cl,UDUVRKLYICXTBR-UHFFFAOYSA-N
rxn:1:62142:23620,CC(CCI)c1cn(C(F)(F)C(F)(F)Br)nn1,WOPJEFCKIUUMEK-UHFFFAOYSA-N
rxn:1:51914:22260,CC(C)c1cnoc1-c1cn(CCC2CC2c2cccc(O)c2Br)nn1,TXZCPESIJQSNBK-UHFFFAOYSA-N
rxn:1:62649:421,O=c1[nH]ncc(-n2cc(-c3ccc(Oc4ccc(I)cn4)cc3)nn2)c1Br,FRVRRNAPQFIHHB-UHFFFAOYSA-N
rxn:1:41709:3947,Cc1nc(Cl)nc(N)c1-c1cn(CC=Cc2ccccc2I)nn1,FEXOASLXRDWARL-UHFFFAOYSA-N
rxn:1:59878:27787,O=C(O)c1ccc2ccc(-c3cn(Cc4c(Br)cccc4Br)nn3)cc2n1,CEQYOMONJPTEDQ-UHFFFAOYSA-N
rxn:1:62688:6989,OCc1cc(C(F)(F)F)nn1Cc1cn(-c2cc(I)cc(I)c2I)nn1,GGHVHAXYRUSLSY-UHFFFAOYSA-N
rxn:1:62588:31663,O=Cc1cc(I)cc(I)c1OCc1cn(C2CCCC2I)nn1,YXALEBSHDLHXEE-UHFFFAOYSA-N
rxn:1:60111:2139,CC1(C)CCC(N)(c2cn(I)nn2)CC1,NRUMYEYSTIXGAJ-UHFFFAOYSA-N
rxn:1:59968:2777,Cc1ccc(Cc2cn(C3=C(Br)C(=O)OC3)nn2)c(Br)c1,MTKIWGDRAQUERN-UHFFFAOYSA-N
rxn:1:59847:19435,Oc1cccc(Cl)c1Cn1cc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)cn1,KOOGMQLRFFNXTC-SJLPKXTDSA-N
rxn:1:54846:23620,CC(CCI)c1cn(CC2CCCCN2)nn1,PNBPVYQRMZSWSI-UHFFFAOYSA-N
rxn:1:60111:2194,CCc1cc(-c2cn(I)nn2)no1,XKDPHJYAGYJYAM-UHFFFAOYSA-N
rxn:1:60167:39550,O=C(c1c[nH]c2ccc(Br)cc12)n1cc(-c2cc(Br)co2)nn1,BJRIXUOTYQXLLK-UHFFFAOYSA-N
rxn:1:62688:3897,CC(C)(C)OC(=O)N1CC(c2cn(-c3cc(I)cc(I)c3I)nn2)C2(CC2)C1,XINIHOVWSDYDIR-UHFFFAOYSA-N
rxn:1:45260:24238,Oc1ccc(Br)nc1C#CCCn1cc(-c2cc(Br)ccc2I)nn1,HBFSJBHPKUXHEM-UHFFFAOYSA-N
rxn:1:41994:31290,Nc1ccc(-c2cn(CC#Cc3ccc(O)nn3)nn2)c2cccnc12,QKDZZECWRSILTF-UHFFFAOYSA-N
rxn:1:55863:23748,Nc1cc(Cl)c(C2CC2Cn2cc([C@H]3C[C@H](n4cc(CBr)nn4)C3)nn2)cc1Cl,WZFFWTARVNMEAE-GECNGDSQSA-N
rxn:1:41732:2249,CC1CCC(N)(c2cn(CC=Cc3c(F)cccc3I)nn2)CC1,YORPJHKBHOJWSF-UHFFFAOYSA-N
rxn:1:51822:2068,NC1(C(=O)c2cn(CCC3CC3c3cc(Cl)ccc3Cl)nn2)CCCC1,DQUGAJBORRSIFR-UHFFFAOYSA-N
rxn:1:43650:11910,OC1CCCCCC1c1cn(CC#Cc2ccc(Br)cc2Cl)nn1,DNKNLFQOGZNZIA-UHFFFAOYSA-N
rxn:1:49433:35383,CC(NC(=O)c1cc(Br)cc(I)c1)c1cn(C2(CI)CNC2)nn1,MYMCVPPKDZLCFM-UHFFFAOYSA-N
rxn:1:45448:24039,O=C(O)COc1cc2oc(=O)c(-n3cc(CCCCCI)nn3)cc2cc1Br,PGQLCBZLRVATJW-UHFFFAOYSA-N
rxn:1:62547:23620,CC(CCI)c1cn(CC23CCC2CNC3)nn1,UHQVVSKTVRXVAT-UHFFFAOYSA-N
rxn:1:41850:32416,CC1(C#N)CC(c2cn(CC=Cc3c(Br)cncc3Br)nn2)C1,PKLLWOFGSHDOOS-UHFFFAOYSA-N
rxn:1:42865:28417,CC(I)Cc1cn(CC#Cc2cc(Cl)cc(C=O)c2O)nn1,VGBGVMIHGONTRE-UHFFFAOYSA-N
rxn:1:62384:35607,Cc1ccc(C(=O)Nc2ncc(Br)nc2-c2cn(CCCB(O)O)nn2)cc1I,DPBJZDOHQSUVBV-UHFFFAOYSA-N
rxn:1:45202:18900,CCN1C(=O)C(Cl)=C(n2cc(-c3ccnn3C(C)c3c(C)cccc3F)nn2)C1O,VEVDRGUMLPQCHG-UHFFFAOYSA-N
rxn:1:52036:22260,CC(C)c1cnoc1-c1cn(CCC2CC2c2c(N)cccc2Cl)nn1,JLPAPUJHHYOEQM-UHFFFAOYSA-N
rxn:1:47710:5582,Ic1cccc(OC2(c3cn(-c4nccc5c(I)c[nH]c45)nn3)CCCC2)c1,XIRRDRGQRWUFRE-UHFFFAOYSA-N
rxn:1:42187:3505,Cc1nc(Cl)ncc1C#CCn1cc(COc2c(F)cc(I)cc2C=O)nn1,GIQWUGOIHUNWMJ-UHFFFAOYSA-N
rxn:1:43668:31878,CC1(C)OB(Cc2cn(CC#Cc3cc(Br)ccc3O)nn2)OC1(C)C,RBUAJHDWXMSWHQ-UHFFFAOYSA-N
rxn:1:61827:586,OB(O)c1cn(-c2ccc(I)c(Br)c2)nn1,ZVIZGBAGFFVHGY-UHFFFAOYSA-N
rxn:1:41678:2437,Oc1c(Br)cc(Cl)cc1C=CCn1cc(C2(O)CCCCC2Cl)nn1,SILLDNBLVFAMMK-UHFFFAOYSA-N
rxn:3:45333:39087:127758,Cc1cccc(C)c1C1(CNC(=O)CC=Cc2cccc(-n3cc(C4CC4)nn3)c2)CC1,GNXWXPWBCVFNSG-UHFFFAOYSA-N
rxn:3:59820:39087:75741,CCC(CCNC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)c1ccc(C)cc1C,XYIVGDLDCXIVNW-UHFFFAOYSA-N
rxn:3:43541:6504:127495,C=Cc1cnn(Cc2cn(CC#Cc3ccc(C(=O)NC4CC4F)cc3C(F)(F)F)nn2)c1,IONXGKWNHUGUOJ-UHFFFAOYSA-N
rxn:3:60638:3846:115261,Cc1cc(-n2cc(C3CC(F)C3)nn2)ccc1C(=O)NCC(Cc1cccc2ccccc12)C(C)C,IEDJGBXPETVVND-UHFFFAOYSA-N
rxn:3:50803:32083:79661,C=C1CC(c2cn(-c3ccc(C(=O)NCCC#Cc4ccc(C)cc4C)cc3)nn2)C1,JIVQAHOTNYDDCC-UHFFFAOYSA-N
rxn:3:59818:6882:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(Cn3ccc(-c4cccnc4)n3)nn2)ccc1F,NRBJAIKZCUCGTE-UHFFFAOYSA-N
rxn:3:60338:24101:141614,C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cnc(F)c(F)c3)nn2)c1)C(C)(C)c1ccccc1,VCJDHHLMZYLMNW-OAHLLOKOSA-N
rxn:3:43541:23826:127495,O=C(NC1CC1F)c1ccc(C#CCn2cc(C3(n4ccnc4)CCC3)nn2)c(C(F)(F)F)c1,HMFBBKGHRXHIOM-UHFFFAOYSA-N
rxn:3:60338:14753:106990,CCC(F)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cc(F)n(C)n3)nn2)c1)c1ccccc1,CCQKJFGPZHDXAV-UHFFFAOYSA-N
rxn:3:50803:927:116946,CC(C)C(CNC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1)c1ccc2c(c1)OCCCO2,YMTFXEADRAANKG-UHFFFAOYSA-N
rxn:3:40071:2946:89036,CCC[C@@H](NC(=O)c1cccc(-n2cc(-c3cncn3CC)nn2)c1)c1cc(C)ccc1C,VIGQSYYCDFRZIV-HSZRJFAPSA-N
rxn:3:60638:39714:74021,Cc1cc(-n2cc(CCCC#N)nn2)ccc1C(=O)NC1C(C)C1c1ccccc1,HHTMBFNJFHMAGM-UHFFFAOYSA-N
rxn:3:40071:2946:96609,CCn1cncc1-c1cn(-c2cccc(C(=O)NC(C)(C)c3cc(C)ccc3C)c2)nn1,GKBMBMASGUJTKM-UHFFFAOYSA-N
rxn:3:49156:38272:71253,COCC(C(=O)NC1(C2(c3ccccc3)CC2)CC1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,CZTYWHRSKXEWRP-UHFFFAOYSA-N
rxn:3:60340:39087:108759,Cc1ccc(C(C)(C)CNC(=O)c2ccc(-n3cc(C4CC4)nn3)c(C)c2)o1,DNCYOIYTUOLAGF-UHFFFAOYSA-N
rxn:3:60338:23206:106990,CCC(F)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ncn(C)n3)nn2)c1)c1ccccc1,AXBKUQLOQOEJCX-UHFFFAOYSA-N
rxn:3:40071:3617:131980,Cc1ccccc1C1(CNC(=O)c2cccc(-n3cc(Cn4cccc4C#N)nn3)c2)CC1,PXWIHVZWKCIFKZ-UHFFFAOYSA-N
rxn:3:40071:2946:125801,CCn1cncc1-c1cn(-c2cccc(C(=O)NCC3CC3(C)c3ccc(C)o3)c2)nn1,OBOMEPPLANFFST-UHFFFAOYSA-N
rxn:3:54431:2803:127495,Cc1cc(C(=O)NC2CC2F)ccc1C1C(CCn2cc(C(C)(C)c3cccnc3)nn2)C1(F)F,DUTXVWMDUZGXRZ-UHFFFAOYSA-N
rxn:3:40071:2946:111727,CCn1cncc1-c1cn(-c2cccc(C(=O)NCC#Cc3ccc([Si](C)(C)C)cc3)c2)nn1,JUDAMCSOOGOTMZ-UHFFFAOYSA-N
rxn:3:40071:2946:112733,CCCC(NC(=O)c1cccc(-n2cc(-c3cncn3CC)nn2)c1)c1cc(C)ccc1C,VIGQSYYCDFRZIV-UHFFFAOYSA-N
rxn:3:50803:24137:128467,COc1cc(C)c(C#CCCNC(=O)c2ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc2)cc1C,WUOOYNFZCHFLBF-PKTZIBPZSA-N
rxn:3:60338:14753:108759,Cc1ccc(C(C)(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cc(F)n(C)n4)nn3)c2)o1,XFBATNJLTCSVSQ-UHFFFAOYSA-N
rxn:3:60638:39714:75082,Cc1cc(-n2cc(CCCC#N)nn2)ccc1C(=O)NCC(Cc1ccccc1)C1CC1,IKAIWIUANLHOKO-UHFFFAOYSA-N
rxn:3:60638:12191:129545,COC(C)C(Cc1cccc(C)c1)NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1C,ZXFXXJMBDUDEMU-YZIGXVHDSA-N
rxn:3:50803:23206:106748,Cc1ccc(C(C)(C)CNC(=O)c2ccc(-n3cc(-c4ncn(C)n4)nn3)cc2)c(C)c1,IXIQAKSYPPOORZ-UHFFFAOYSA-N
rxn:3:60338:38746:74397,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ncc(F)cn3)nn2)c1)CC1(C(C)(C)C)COC1,LUUMIEIRDPIHRE-UHFFFAOYSA-N
rxn:3:50803:927:76754,CC(C)(C#N)CCc1cn(-c2ccc(C(=O)NCC3CCCCc4ccccc43)cc2)nn1,YDABIJWQJOYXMO-UHFFFAOYSA-N
rxn:3:50803:927:101471,CC(C)(C#N)CCc1cn(-c2ccc(C(=O)NC3CCC3Cc3ccccc3)cc2)nn1,UDZPWTORQGIRAZ-UHFFFAOYSA-N
rxn:3:59818:23824:140283,CCOc1c(NC(=O)c2cc(-n3cc(C(C)(C)n4ccnc4)nn3)ccc2F)c(=O)c1=O,NNRVWCYDVFYHAJ-UHFFFAOYSA-N
rxn:3:59818:6219:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(-c3cc(N(C)CCC#N)ncn3)nn2)ccc1F,ZMMRDYGGQWTIOJ-UHFFFAOYSA-N
rxn:3:59820:28720:142033,CONC(=O)c1cc(-n2cc(C(CCc3ccccc3)n3cccn3)nn2)cc(C(F)(F)F)c1,PVDLUZMTXDDSJH-UHFFFAOYSA-N
rxn:3:50803:23186:74340,CCC(C)C(C)(Cc1ccc(C)c(C)c1)NC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,LPTNXRZTYDGPEZ-BDTQFIHYSA-N
rxn:3:49156:1154:114096,COCC(C(=O)NC(C)C1CC1C)n1cc(-c2cccc(C)c2F)nn1,GSQHWIQGUBJPDA-UHFFFAOYSA-N
rxn:3:60638:39087:98075,Cc1cc(-n2cc(C3CC3)nn2)ccc1C(=O)NCCC1CC1c1coc2ccccc12,PHWCIMLTLMFRSD-UHFFFAOYSA-N
rxn:3:59818:39411:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(-n2cc(CN(C)c3nnccc3C#N)nn2)ccc1F,NHMVDMOQQFIFFS-UHFFFAOYSA-N
rxn:3:60338:709:67189,CC=Cc1cn(-c2cc(C(=O)NC3CC(C4CC4)Oc4cc(OC)ccc43)ccc2C(F)(F)F)nn1,PKDVJXPJSRJAIX-UHFFFAOYSA-N
rxn:3:59820:12104:93624,CCc1cn(-c2cc(C(=O)NCCc3ccc4oc(C)c(C)c4c3)cc(C(F)(F)F)c2)nn1,RUHMMKGAZAQLME-UHFFFAOYSA-N
rxn:3:59820:12104:163806,CCc1cn(-c2cc(C(=O)NC(C)(C)C3(c4coc5ccccc45)COC3)cc(C(F)(F)F)c2)nn1,XXLBPARCXRANEA-UHFFFAOYSA-N
rxn:3:60638:12104:140879,CCc1cn(-c2ccc(C(=O)NCC3C(c4c(C)cccc4C)C3(F)F)c(C)c2)nn1,LUSKPHBLAFGWHW-UHFFFAOYSA-N
rxn:3:50803:2758:73615,C[C@H]1CC(C)(C)CC[C@H]1NC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,OUTBZVCCBHSZLQ-SUMWQHHRSA-N
rxn:3:49508:32195:71253,O=C(C#Cc1cccc(-n2cc(-c3cc(F)cnc3F)nn2)c1)NC1(C2(c3ccccc3)CC2)CC1,FQSACKOALFONQJ-UHFFFAOYSA-N
rxn:3:60638:23188:110129,CCOc1ccc(CCNC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2C)c(C)c1,DVDIGMMMJJUNRI-UHFFFAOYSA-N
rxn:3:60638:31361:81280,Cc1ccc(CC(C)CCNC(=O)c2ccc(-n3cc(C4CC(C#N)C4)nn3)cc2C)c(C)c1,YMGIWWJQKOSOPJ-UHFFFAOYSA-N
rxn:3:59446:7626:77270,CC(C)(CNC(=O)[C@H]1C[C@@H](n2cc(-c3cc(C#N)ccc3F)nn2)C1)C1CCCCCC1,XGORXTMTTJJCSF-PUZFROQSSA-N
rxn:3:43543:38411:126443,CC(C)(CNC(=O)c1cc(C#CCn2cc(C3(C)CC3)nn2)cc(C(F)(F)F)c1)CC1CCCCO1,YRIGTXGBUOVFNL-UHFFFAOYSA-N
rxn:3:60338:23186:101319,Cc1cc(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4C[C@H]4C#N)nn3)c2)c(C)o1,GLEWNTNKUJROLE-YSAJCMGZSA-N
rxn:3:50803:2512:71253,N#Cc1ccc(-c2cn(-c3ccc(C(=O)NC4(C5(c6ccccc6)CC5)CC4)cc3)nn2)cc1F,UPHVCSUFKDJXRT-UHFFFAOYSA-N
rxn:3:47746:11968:127495,O=C(NC1CC1F)c1cn(C2CC2)c2c(F)c(-n3cc(CC4CC4)nn3)c(F)cc2c1=O,WLDDUOKODZMNIS-UHFFFAOYSA-N
rxn:3:50803:4287:135998,CC(CC1(c2ccccc2)COC1)NC(=O)c1ccc(-n2cc(-c3cc(F)cc(F)c3F)nn2)cc1,PNZSJCYOMFFADR-UHFFFAOYSA-N
rxn:3:42882:32195:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)c1cc(F)cc(C#CCn2cc(-c3cc(F)cnc3F)nn2)c1,MDZJYHJUJSKOPC-UHFFFAOYSA-N
rxn:3:50803:8678:86829,Cc1cc(-c2cn(-c3ccc(C(=O)NCC(C)c4ccccc4)cc3)nn2)cnc1C#N,KOGDKTWVHSJZNT-UHFFFAOYSA-N
rxn:3:51422:3619:142033,CCc1ccc(C#N)n1Cc1cn(CC2C(c3ccc(C(=O)NOC)cc3C(F)(F)F)C2(F)F)nn1,RKSLLRBDYGFZSR-UHFFFAOYSA-N
rxn:3:59820:12104:127093,CCc1cn(-c2cc(C(=O)NCCOc3c(C)occc3=O)cc(C(F)(F)F)c2)nn1,XYZBLMVUIAQHOV-UHFFFAOYSA-N
rxn:3:59820:12104:101542,CCc1cn(-c2cc(C(=O)NCCc3coc4c(OC)cccc34)cc(C(F)(F)F)c2)nn1,WPNBFJKSNITOTB-UHFFFAOYSA-N
rxn:3:59820:12104:134387,CCc1cn(-c2cc(C(=O)NCC#Cc3ccc4c(c3)CC4)cc(C(F)(F)F)c2)nn1,CODDZNPTZBNOTD-UHFFFAOYSA-N
rxn:3:59820:12104:140844,CCc1cn(-c2cc(C(=O)NCCC3CC(C)c4c(OC)ccc(C)c43)cc(C(F)(F)F)c2)nn1,PCMIAMFHZGXMGF-UHFFFAOYSA-N
rxn:3:59820:8781:157940,C=CCc1cn(-c2cc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)cc(C(F)(F)F)c2)nn1,KPOSVXXVJFHSRJ-UHFFFAOYSA-N
rxn:3:60338:32082:72649,Cn1ncc(-c2cn(-c3cc(C(=O)NCC4CC4c4ccc5c(c4)CC5)ccc3C(F)(F)F)nn2)n1,MBPXTGPTNQKJEJ-UHFFFAOYSA-N
rxn:3:60638:2758:108759,Cc1ccc(C(C)(C)CNC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2C)o1,WAYQNYRVWXXSHN-UHFFFAOYSA-N
rxn:3:50803:8781:79837,C=CCc1cn(-c2ccc(C(=O)NC3CC3C3CC3c3cccc(C)c3)cc2)nn1,SGADNKHDXFHEBJ-UHFFFAOYSA-N
rxn:3:50803:38746:91418,CCC(CNC(=O)c1ccc(-n2cc(-c3ncc(F)cn3)nn2)cc1)c1ccc(OC)cc1,SXJXNTLHXLTNCU-UHFFFAOYSA-N
rxn:3:50803:39087:81945,COc1cc(C)c(C2C(CNC(=O)c3ccc(-n4cc(C5CC5)nn4)cc3)C2(F)F)cc1C,GDXYZBKCAPCHGM-UHFFFAOYSA-N
rxn:3:50803:2758:117314,COc1cccc(CCC(C)NC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)c1,BNFJFEYHTAJAQW-UHFFFAOYSA-N
rxn:3:50803:6549:131245,CC(C)CCc1cccc(NC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)c1,OMEUEFCHBHVJFG-UHFFFAOYSA-N
rxn:3:59820:12104:131036,CCc1cn(-c2cc(C(=O)NCCC3OCCCC3(C)C)cc(C(F)(F)F)c2)nn1,MSENURPKYZYEPD-UHFFFAOYSA-N
rxn:3:55915:7626:91016,CC1(CNC(=O)c2ccc(Cn3cc(-c4cc(C#N)ccc4F)nn3)cc2)Cc2ccccc21,JRAXKIMKGVRVPK-UHFFFAOYSA-N
rxn:3:59820:12104:162218,CCc1cn(-c2cc(C(=O)NC(c3ccc4c(c3)CCC4)c3ccoc3C)cc(C(F)(F)F)c2)nn1,OHBQUNXSHWQAEO-UHFFFAOYSA-N
rxn:3:59820:12104:78843,CCc1cn(-c2cc(C(=O)N[C@@H](c3ccc(CC)o3)C(C)(C)C)cc(C(F)(F)F)c2)nn1,VQHOPRIOSPSZDT-FQEVSTJZSA-N
rxn:3:50803:927:110419,CCc1ccc(C(C)(NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)C(C)CC)cc1,OJPSTNGQXCIUHH-UHFFFAOYSA-N
rxn:3:60582:32251:85613,C=CC[C@H](C(=O)NC1(C23CC(F)(C2)C3)CC1)n1cc(-c2cccc(CF)c2F)nn1,YKPCHZVJBGZPQG-MDMXATFFSA-N
rxn:3:60638:12104:132543,CCc1cn(-c2ccc(C(=O)NCC(OC)c3ccccc3C)c(C)c2)nn1,GVMYLSLTHOCJBQ-UHFFFAOYSA-N
rxn:3:60340:32195:69192,Cc1cccc(C(C)(C)CNC(=O)c2ccc(-n3cc(-c4cc(F)cnc4F)nn3)c(C)c2)c1,JHLSXWQMZJXCFI-UHFFFAOYSA-N
rxn:3:59818:23348:81773,CCC(C)c1cn(-c2ccc(F)c(C(=O)N[C@@H](C)C3(c4ccccc4)CC3)c2)nn1,YNCQPIBEJRHJDY-DJNXLDHESA-N
rxn:4:186319:222400,CC(C)COc1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c([N+](=O)[O-])c1,WRLARFGFSOVHTR-UHFFFAOYSA-N
rxn:4:215473:226670,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(F)cc(-n2cccn2)c1,TYFXSLSHMNNQDL-UHFFFAOYSA-N
rxn:4:215473:226149,COc1ccc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)cc1C(C)(C)C,GVOHHCHPPWBQRS-UHFFFAOYSA-N
rxn:4:211503:224075,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3cc(Cl)c4cn[nH]c4c3)cc21,PUBGEGCDTBOOHH-UHFFFAOYSA-N
rxn:4:192739:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cccc(C2(C#N)CCOC2)c1,JMLISZAPWLKKEC-UHFFFAOYSA-N
rxn:4:199094:226712,COCCOc1ccc(-c2cnc3c(C)cccc3c2Cl)c(F)n1,BWHATZKKQQIJAP-UHFFFAOYSA-N
rxn:4:183055:223919,CC1CC(=O)c2ccc(-c3ccc(C(=O)N(C)C4CCCCC4)c(Cl)c3)cc21,QCRDZCMPGMHRHD-UHFFFAOYSA-N
rxn:4:181609:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(C3CCC3=O)c2)c1F,MZXDLIMSHBYNNQ-UHFFFAOYSA-N
rxn:4:179721:228958,O=C1OCCC1Oc1ccc(-c2ccc(F)c(F)c2Cl)cc1,SGEHCZWUEYHXSC-UHFFFAOYSA-N
rxn:4:195372:224833,COc1ncc(Cl)c(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c1F,BEROGZOMJMAYBA-UHFFFAOYSA-N
rxn:4:217331:228973,O=[N+]([O-])c1c[nH]c2cc(-c3c(Cl)cnc(F)c3F)ncc12,HRXVRYXMFDPXPM-UHFFFAOYSA-N
rxn:4:204292:226926,CCOC(=O)c1cnn2c(-c3ccc(C(C)(C)C)cc3C)ccc(Cl)c12,OIFJFLWVRNCDHY-UHFFFAOYSA-N
rxn:4:212267:226188,Cc1nc(Cl)c2c(F)ccc(-c3cc(C)c([Si](C)(C)C)cc3C)c2n1,SWGLKEUOABWKIY-UHFFFAOYSA-N
rxn:4:182019:228244,COc1cc(C)c(-c2ccc(C3CC(=O)CC(=O)C3)cc2)cc1Cl,RSUNPMDLCQKQOJ-UHFFFAOYSA-N
rxn:4:210207:225082,COc1cc(-c2cc3nc(C)n(C(C)C)c3cc2F)cc2n[nH]c(Cl)c12,UKFXDMJUEBKTOG-UHFFFAOYSA-N
rxn:4:195996:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc(-c2cnco2)c(F)c1F,YLOZDZQYXWDFBD-UHFFFAOYSA-N
rxn:4:194171:225769,O=C1C(=O)N(CC(F)(F)F)c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc21,VLFJVZVZMSRPMC-UHFFFAOYSA-N
rxn:4:189410:227110,Cc1cc(Cl)c(-c2cc(F)cc(CN(C)C3CC3)c2)cc1C1CC1,FGWWHYHQECLDKA-UHFFFAOYSA-N
rxn:4:202924:227949,COc1ccc(-c2cc(C)c(C#N)c(C)c2)c(CC#N)n1,NMVLHJCPKCITDG-UHFFFAOYSA-N
rxn:4:186737:222400,CCOc1ccccc1-c1cccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c1C#N,CEECWHXLYNQIMW-UHFFFAOYSA-N
rxn:4:181862:225603,CC(C)(C)c1cccc(-c2cccc(C3(C#N)CCC3)c2F)c1F,VNLZLCDNPQXLKU-UHFFFAOYSA-N
rxn:4:192400:226043,COc1ccc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cc1-c1cnco1,FJGRTAOABKOJTH-UHFFFAOYSA-N
rxn:4:197511:225769,CCN1C(=O)C(=O)c2cc(-c3cc(OCC4CC4)c(F)cc3F)ccc21,BCFBWMOFBFNYIR-UHFFFAOYSA-N
rxn:4:192854:222401,C[Si](C)(C)C#Cc1ccc(-c2cccc(C(=O)Nc3nnn[nH]3)c2)cn1,SIWMZBKDNMYWAR-UHFFFAOYSA-N
rxn:4:193046:226340,CC(C)(C)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c(Cl)c([N+](=O)[O-])c1,AUAFKMCWOPCQBH-UHFFFAOYSA-N
rxn:4:176856:229151,COC(=O)c1cc(Cl)cc(-c2cnc(C#N)cn2)c1OC,HKRRGSZREZWTHW-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:4:217622:226337,N#Cc1cc(C2CC2)cc(-c2cn(C3CC3)c3ncnc(Cl)c23)c1Cl,BBBFSRZYVSJLMZ-UHFFFAOYSA-N
rxn:4:179328:225283,CCC(C)c1cc(-c2cc(C)c(F)c(C(=O)C(F)(F)F)c2Cl)cnc1C(F)(F)F,NVJMZUVAZFHDTQ-UHFFFAOYSA-N
rxn:4:210118:222770,N#Cc1nccc2c(F)c(F)c(-c3ccc(C(=O)NC4CCCC4)c(Cl)c3)cc12,VGEUVRVPLLVTLR-UHFFFAOYSA-N
rxn:4:216459:226344,COc1cc(-c2ccc(N=[N+]=[N-])cc2F)c(C2CC2)cc1Cl,XLGUDFUHXMBFPX-UHFFFAOYSA-N
rxn:4:198914:224375,Cc1c(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc(Cl)c2cc[nH]c12,UVDZCLVFKRYZNF-UHFFFAOYSA-N
rxn:4:218079:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc(Cl)n2ncnc12,IWZAAGPNLURQPI-UHFFFAOYSA-N
rxn:4:195160:227100,Cc1cc(C2CC2)cc(F)c1-c1cc(F)cc([N+](=O)[O-])c1Cl,VRZJIAGLJSCIJZ-UHFFFAOYSA-N
rxn:4:207274:226134,Cc1c(-c2ccc3c(c2)C(=C(C#N)C#N)CC3=O)cc(C#N)cc1C1CC1,SZHPQDWXDAEIGV-UHFFFAOYSA-N
rxn:4:218439:223106,Cc1[nH]c2c(Cl)ncnc2c1-c1cnc(N2CCC(O)C2)nc1Cl,DTGRPZFKCFAISC-UHFFFAOYSA-N
rxn:4:191396:227480,CCCOc1nccc(-c2cc(Cl)c(F)c(CC#N)c2F)c1Cl,BPMZLJATKXXFGO-UHFFFAOYSA-N
rxn:4:210207:225860,COc1cc(-c2ccc(-n3ccnc3C)cc2Cl)cc2n[nH]c(Cl)c12,MOQOMRMGAOXDFR-UHFFFAOYSA-N
rxn:4:186753:228014,COc1cc(CN(C)C2CC2)ccc1-c1cccc(C2CC2)c1Cl,LSUJQPQONDVNNX-UHFFFAOYSA-N
rxn:4:210559:225761,CC(C)Cc1ccc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)c([N+](=O)[O-])c1,DCOMVKLUAAEXMN-UHFFFAOYSA-N
rxn:4:210459:224778,Cc1cc(-c2c(F)cc(OC3CCOCC3)cc2F)c2ccnc(C#N)c2c1Cl,WQNWUCATAQTYPN-UHFFFAOYSA-N
rxn:4:211349:227085,Clc1ncnc2c(-c3ccc(C4CCCC4)nc3)coc12,WPUDQGFVLIXREH-UHFFFAOYSA-N
rxn:4:188745:228943,COc1cc(C=C[N+](=O)[O-])cc(-c2c(F)ccc(Cl)c2F)c1,GGCMFMGZRZJQMP-UHFFFAOYSA-N
rxn:2:109375:157976,O=Nc1[nH]c(=O)[nH]c(=O)c1NC1CCC(c2ccc(-c3ccn(C4COC4)n3)cc2)CC1,FUSIHNNHYRGWEP-UHFFFAOYSA-N
rxn:2:151442:126941,COc1cccc(N(C)Cc2ccc(NC(C)c3c[nH]nn3)nc2)c1,PCEUNTHVJVAJJD-UHFFFAOYSA-N
rxn:2:73951:158024,COc1cc(OC)c2ccoc2c1C(C)Nc1cn[nH]c(=O)c1,XHLJUMUCIKOQNF-UHFFFAOYSA-N
rxn:2:69594:157617,COc1cnc(-c2ccc3c(c2)C(Nc2ccc(C(C)C)n(C4CC4)c2=O)CCC3)nc1OC,FRASQZFJWQRIMF-UHFFFAOYSA-N
rxn:2:152722:81380,Cc1cccc2c1ncc1c(NC(c3cn[nH]c3)C(C)(C)C)onc12,FBCVSKRWJKWCAE-UHFFFAOYSA-N
rxn:2:67559:81380,CCC(CC)c1ccc(NC(c2cn[nH]c2)C(C)(C)C)nc1,CHLMOUJBALHNOI-UHFFFAOYSA-N
rxn:2:81404:143312,COc1cc(C)cc2c(NC(C)c3ccc4cnc(C)cc4c3)cnnc12,QOWNVKGSRCCCKY-UHFFFAOYSA-N
rxn:2:125298:144455,CC(Nc1cccn2c(C3CCC3)nnc12)c1cccc(-c2cccc3[nH]ccc23)n1,XNQQJSXYNOBJOZ-UHFFFAOYSA-N
rxn:2:153002:147263,Cc1cc(C(C)Nc2cccc3c(=O)[n-][nH]c(=O)c23)ccc1-c1ccc2c(=O)[nH]ncc2c1,MDUKQPVINNNRCJ-UHFFFAOYSA-M
rxn:2:139209:172697,CCCCC(Nc1n[nH]c(=O)[nH]1)c1c[nH]c2c(CC)cccc12,PMYORKDNDFNASP-UHFFFAOYSA-N
rxn:2:168020:109244,COc1c(C)c(C)cc(C)c1-c1nc(NC(c2cn[nH]c2)C(C)C)[nH]c1C,YPVLPQRRHAYMPV-UHFFFAOYSA-N
rxn:2:139697:144451,COc1cccc2c(NC(C)c3cc4c(C)ccnc4nc3C)cnnc12,WSWHBMUFGHISHH-UHFFFAOYSA-N
rxn:2:88078:163490,CCc1ccc2nncc(NC(C)c3cc(C)c4nc(C)cn4c3)c2c1,MDOVUPKWQBKNHS-UHFFFAOYSA-N
rxn:2:87543:107951,CCCn1nnnc1-c1cccnc1NC(C)c1ccccc1N1CCC(C)(C)CC1,KNCDUZCHEQBVJA-UHFFFAOYSA-N
rxn:2:124629:163916,Cc1cc(-c2ccc(C(C)Nc3cnc4c(c3)CCO4)cc2C)c(=O)[nH]n1,UTTBVUNKVNOFEW-UHFFFAOYSA-N
rxn:2:153842:66662,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccccc2)c2nccn2C(C)C)cc1,DIUVEFMLBMSGSC-UHFFFAOYSA-N
rxn:2:138879:93421,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)C1CCCN(CC2CC2)C1,ZTUSHTDSWMRXLA-UHFFFAOYSA-N
rxn:2:86520:112307,CCCc1n[nH]c(=O)n1NC(CC)c1ccc(C)cc1OC,IMJMPBRVOUJXLL-UHFFFAOYSA-N
rxn:2:81404:152673,COc1cc(C)cc2c(NC(C)c3c[nH]c4c(=O)[nH]c5ccccc5c34)cnnc12,KKUHZPKGTYPABE-UHFFFAOYSA-N
rxn:2:86497:167953,CCn1nnnc1-c1cccnc1NC(C)c1ncccc1-c1cnc2c(C)cccc2c1,KHRPJALTNANOKS-UHFFFAOYSA-N
rxn:2:153842:156830,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cnn(-c3ccccc3)c2C2CC2)C(C)C)cc1,RTSNDPJCCAVYEZ-UHFFFAOYSA-N
rxn:2:85273:129897,CCC(c1cn[nH]c1)n1cc(NC(C)c2ccccc2C(C)C)cn1,YSCQAFUYUBGYKT-UHFFFAOYSA-N
rxn:2:109914:171118,CCCc1c(NC2CCCc3c(C)cc(-c4cccc5cn[nH]c45)c(C)c32)nnn1C(C)C,RKTSONFBNJGUNP-UHFFFAOYSA-N
rxn:2:131594:110953,Cc1nc(C(F)(F)c2nnn[nH]2)ccc1NC(C)CC(C)(C)c1ccccc1,HINKJCXMQZZILE-UHFFFAOYSA-N
rxn:2:157800:81380,Cc1ccc(C)c(CCc2ccc(NC(c3cn[nH]c3)C(C)(C)C)nn2)c1,QBJAGVZOAQCOQZ-UHFFFAOYSA-N
rxn:2:163812:155428,Cc1cc2[nH]ncc2cc1-c1ccc2c(c1)CCC(Nc1ncnc3c1[nH]c(=O)c(=O)n3C(C)C)C2,IECSFUYFDYIONW-UHFFFAOYSA-N
rxn:2:109486:66282,CCC(Cc1ccc(OC)c(OC)c1)Nc1ncc(C(F)(F)c2nnn[nH]2)cc1C,WZYANIHEGFVCSX-UHFFFAOYSA-N
rxn:2:154079:102564,Cc1cc(NC(c2cn[nH]c2)C2CC2)cnc1N1CCCc2ccccc21,OBUJHBPTAWPBGM-UHFFFAOYSA-N
rxn:2:122351:88145,Cc1cc2c(c(C(C)(C)C)c1)OC(C)CC2Nc1c[nH]nn1,QSLOJYCUJVVPHE-UHFFFAOYSA-N
rxn:2:68063:170849,CCn1c(NC2CCCc3c2[nH]c2ccc(-c4cccc(OC)c4)cc32)n[nH]c1=O,BHOFAUFESWKWDH-UHFFFAOYSA-N
rxn:2:107697:156270,CCOC(C)C(C)n1cccc(NC2c3c(C)cccc3-c3cccc(C)c32)c1=O,LLKLGNLAHJPHRC-UHFFFAOYSA-N
rxn:2:80077:107281,CCCOc1c(C)cccc1C(C)Nc1cnnc2cc(CC)ccc12,CVPCZCDDKAEQEU-UHFFFAOYSA-N
rxn:2:155247:156578,CCn1ncc2cc(-c3ccc4c(c3)C(Nc3ccc5c(c3)oc(=O)n5C(C)C)CO4)ccc21,ZKYKBLALYGVKDU-UHFFFAOYSA-N
rxn:2:123097:162953,CC(Nc1[nH]nc2c1CCCC2)c1ccccc1-c1ccc2c(=O)[nH][nH]c2c1,GAINSRKDNKMPGZ-UHFFFAOYSA-N
rxn:2:79824:72969,COc1cccc2c1CCC(C)(C)C2Nc1cccn(CC2(C)CCC2)c1=O,XSKCWIIINNMYGI-UHFFFAOYSA-N
rxn:2:69549:171335,CCc1c(C(C)(C)C)n[nH]c1NC1CCCc2c(C)cc(-c3cccc(C)c3C)c(C)c21,BZAXMLMYTKVPLU-UHFFFAOYSA-N
rxn:2:147486:149757,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCC(c2ccc(-c3cn(C)nc3C)cc2)CC1,SILKGUGXVLUOSN-UHFFFAOYSA-N
rxn:2:138879:124340,CCC(Nc1n[nH]c(=O)n2nc(C)nc12)C1CCN(Cc2cccc(OC)c2)C1,MFKXTBHVEOXXSN-UHFFFAOYSA-N
rxn:2:147486:97285,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)CCc1c[nH]c2cccc(C)c12,KFUCXYWXKDTKTG-UHFFFAOYSA-N
rxn:2:93644:161725,CCc1c(C(C)Nc2cn[nH]n2)oc2c(C)cccc12,MPSGFJDQSQPJRZ-UHFFFAOYSA-N
rxn:2:76489:169508,Cn1nc(-c2ccc(=O)[nH]n2)cc1NC(c1ccccc1)c1cncc(-c2cc3ccccc3[nH]2)c1,ZXBIQMPINVKHPF-UHFFFAOYSA-N
rxn:2:107035:111140,Cc1cc(NC(C)c2ccccc2[Si](C)(C)C)c2nnc(CC(C)C)n2c1,OQCMCWHQOPNHTJ-UHFFFAOYSA-N
rxn:1:40941:21087,N#CCC1(Cn2cc(-c3cc(C4CCC4)nn3Cc3c(F)cccc3I)nn2)CC1,FXLRKUNJOFDQAS-UHFFFAOYSA-N
rxn:1:41739:27787,O=C(O)c1ccc2ccc(-c3cn(CC=Cc4cc(O)ccc4Br)nn3)cc2n1,HPPPPGHJABOFNC-UHFFFAOYSA-N
rxn:1:59141:2061,NC1(C(=O)c2cn(CCCCc3c(Cl)ccc(Cl)c3Cl)nn2)CCC1,SFIARBKLXSKDLB-UHFFFAOYSA-N
rxn:1:60111:2145,NC1C=CC(C(=O)Cc2cn(I)nn2)C1,LWYIUPGUJGREJT-UHFFFAOYSA-N
rxn:1:59847:19059,Oc1cccc(Cn2nccc2-c2cn([C@@H]3CCCCC[C@H]3I)nn2)c1Cl,CNGMHOVMRIDKOF-GDBMZVCRSA-N
rxn:1:62588:3434,CN1CC(=O)OB(c2cn(C3CCCC3I)nn2)OC(=O)C1,ZNAYBOVPPJEPFJ-UHFFFAOYSA-N
rxn:1:55722:5756,CC(C)CC(Oc1ccccc1Br)c1cn(CC2CC2c2cc(Br)cc(Br)c2O)nn1,QWTOPOUJVUEJLJ-UHFFFAOYSA-N
rxn:1:63001:27787,C[C@@H](c1ccccc1Cl)n1cc(-c2ccc3ccc(C(=O)O)nc3c2)nn1,MEVCLYYNHNNAFP-LBPRGKRZSA-N
rxn:1:59445:8693,C[Si](C)(CCCI)c1cn(CC2COC(=O)C2)nn1,DQKYTVIUNLSRMY-UHFFFAOYSA-N
rxn:1:62688:37700,N[C@H]1C=C(c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,GJCLEICDIIVWHJ-SECBINFHSA-N
rxn:1:59878:28046,O=C(O)CC=Cc1ccc(-c2cn(Cc3c(Br)cccc3Br)nn2)cc1,KZPPPXDOUKLQLZ-UHFFFAOYSA-N
rxn:1:59878:24077,O=Cc1cc(Br)cc(-c2cn(Cc3c(Br)cccc3Br)nn2)c1,CIOLBLIVWLFROB-UHFFFAOYSA-N
rxn:1:45646:27787,O=C(O)c1ccc2ccc(-c3cn(Cc4cc5cc(I)ccc5nc4Cl)nn3)cc2n1,IKXSRMSZRLEDMH-UHFFFAOYSA-N
rxn:1:55132:26396,O=C1CC(c2cn(C3CCc4c(Br)cccc43)nn2)CN1c1c(Cl)cncc1I,NQNZLVQAVOPXHT-UHFFFAOYSA-N
rxn:1:59830:5592,Brc1ccc(Cn2cc(C3(Oc4ccc(I)cc4)CCCC3)nn2)o1,GLCHKEVCSBZMFM-UHFFFAOYSA-N
rxn:1:45636:27787,O=C(O)c1ccc2ccc(-c3cn(Cc4cc5ccc(I)cc5nc4Cl)nn3)cc2n1,XAGWZJGEYIFPRE-UHFFFAOYSA-N
rxn:1:60026:27787,O=C(O)c1ccc2ccc(-c3cn([C@@H]4CCc5c(Br)cccc54)nn3)cc2n1,JADUDTIHVOJPMY-HXUWFJFHSA-N
rxn:1:42684:31526,O=C(O)c1cccc(C#CCn2cc(-c3cc(I)cc(I)c3)nn2)n1,OWRCPUUEMHCHDN-UHFFFAOYSA-N
rxn:1:43695:27787,O=C(O)c1ccc2ccc(-c3cn(CC#Cc4c(F)cc(Br)cc4Br)nn3)cc2n1,PPIHXOCZYOAQSA-UHFFFAOYSA-N
rxn:1:42204:27787,CC(c1ccccc1Cl)n1cc(-c2ccc3ccc(C(=O)O)nc3c2)nn1,MEVCLYYNHNNAFP-UHFFFAOYSA-N
rxn:1:52092:26960,O=C1CC(c2cn(CCC3CC3c3cc(Cl)ncc3Br)nn2)CN1c1ncc(I)cn1,KRBLSXLDCAPZHL-UHFFFAOYSA-N
rxn:1:61693:22679,CCCC(C)C(C)n1cc(-c2cncc(-n3nc(C)c(Br)c3I)c2)nn1,AYWBAHNHWCPIGF-UHFFFAOYSA-N
rxn:1:45191:19409,O=C1C(Cl)=C(n2cc(-c3cnn(Cc4cccc(Br)c4O)c3)nn2)C(O)N1C1CC1,YLGMYMZDXRJCIM-UHFFFAOYSA-N
rxn:1:62565:25488,Cc1c(Br)cnc(Cl)c1N1CC(c2cn(-c3ccnc4[nH]cc(I)c34)nn2)CC1=O,GIUVBBNAUBOXJU-UHFFFAOYSA-N
rxn:1:62984:31330,C[C@H](c1ccc(F)cc1Cl)n1cc(-c2cc(Cl)n[nH]c2=O)nn1,LOLNOUUYNAXJDR-SSDOTTSWSA-N
rxn:1:51241:28479,CN(CCCl)Cc1cn(Cc2cccc(Cl)c2Cl)nn1,RPKHNUSCAHOOFU-UHFFFAOYSA-N
rxn:1:49433:31772,CC1(C)OB(c2ccc(C(=O)c3cn(C4(CI)CNC4)nn3)cc2)OC1(C)C,AALUTRRATWIAMB-UHFFFAOYSA-N
rxn:1:62420:27787,COc1ccc(Cn2cc(-c3ccc4ccc(C(=O)O)nc4c3)nn2)cc1Cl,VQAHYTMQAOTWOR-UHFFFAOYSA-N
rxn:1:41718:31551,Cc1ccc(C=O)cc1-c1cn(-c2cc(Br)ccc2I)nn1,RBAXXXXVARPJQP-UHFFFAOYSA-N
rxn:1:59912:23620,CC(CCI)c1cn(Cc2cc(Br)cnc2Br)nn1,MURGLTHPAGOGHR-UHFFFAOYSA-N
rxn:1:41570:2649,COc1ncc(Br)cc1-c1cn(CC=Cc2nc(Br)ccc2O)nn1,KAPZSKWJUPPHRI-UHFFFAOYSA-N
rxn:1:49163:38311,O[C@@H]1CCC[C@@H]1Cc1cn(-c2cc(CCl)cnc2Cl)nn1,YNTDKSDWDKFAIL-ZWNOBZJWSA-N
rxn:1:58641:2788,CC1(C)OB(c2ccc(CCCn3cc(-c4cc(Br)cc(Br)c4O)nn3)nc2)OC1(C)C,URYZDUQCNOKEMW-UHFFFAOYSA-N
rxn:1:43668:5157,CC(Cc1c(Cl)cccc1Cl)c1cn(CC#Cc2cc(Br)ccc2O)nn1,AMQDQHHWVIREFQ-UHFFFAOYSA-N
rxn:1:62535:5778,Cc1cc(-n2cc(C3(OCc4ccc(I)cc4)CCCC3)nn2)cnc1Cl,ANEWCKXSJMVTRI-UHFFFAOYSA-N
rxn:1:60026:26396,O=C1CC(c2cn([C@@H]3CCc4c(Br)cccc43)nn2)CN1c1c(Cl)cncc1I,NQNZLVQAVOPXHT-KKIBXBACSA-N
rxn:1:49882:23538,Nc1c(-c2cn(CC3C(c4ccc(C(=O)O)o4)C3(F)F)nn2)oc2c(I)cncc12,CQJMGNCMQOJSRA-UHFFFAOYSA-N
rxn:1:60767:31489,Clc1ccc(I)c(-c2cn(Cc3cn[nH]c3C3CCCC3)nn2)c1,WQPQXJSLRUUAIU-UHFFFAOYSA-N
rxn:1:62688:1574,Cc1ccc(N2Cc3nn(Cc4cn(-c5cc(I)cc(I)c5I)nn4)c(=O)n3C2=O)cc1,ZKTKVWZNXFRBMP-UHFFFAOYSA-N
rxn:2:134870:93879,CCc1c(C2CC3CCC2C3)n[nH]c1NC(c1c(C)cc(C)cc1C)C1(C)CC1,HUHCVUGDAJMBKO-UHFFFAOYSA-N
rxn:2:121000:74143,C=C=Cc1cccc(C(C)Nc2[nH]nc(C3CCCCCC3)c2C)c1C,MWPUOVWOPTYYFV-UHFFFAOYSA-N
rxn:2:86497:166692,CCn1nnnc1-c1cccnc1NC(C)c1nccc2c(OC)cc(OC)cc12,PJJXVMSRQOAREY-UHFFFAOYSA-N
rxn:2:121000:122462,Cc1cc(C)c(C(Nc2[nH]nc(C3CCCCCC3)c2C)C(C)(C)C)c(C)c1,SRAQIKAQPMHDQG-UHFFFAOYSA-N
rxn:2:159416:112249,CCc1cc(CC)c(C(CC)Nc2ncnc3c2cnn3-c2ccccc2C)c(CC)c1,AVIUOOCOZULRJF-UHFFFAOYSA-N
rxn:2:113387:160027,Cc1[nH]nc2ccc(-c3ccnc(C(C)Nc4cccc5c(=O)[nH]n(C)c45)c3)cc12,AWVVQMITGLMQMP-UHFFFAOYSA-N
rxn:2:141847:169613,CCc1cc(C)cc(CC)c1-c1ccc(C(CC)Nn2cnnn2)c(C)c1,QNWPMWJMEWDOOH-UHFFFAOYSA-N
rxn:2:153842:157968,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCn3c2cc2ccccc23)cc1,QGSGQPWRLOOVHP-UHFFFAOYSA-N
rxn:2:82793:162718,CC(Nc1cc(-c2ccco2)n[nH]c1=O)c1ncc(-c2ccc3c(c2)CCO3)cn1,FRTFQTQEAQQUSG-UHFFFAOYSA-N
rxn:2:85273:79782,CCC(c1cn[nH]c1)n1cc(NC2CCCC(C)c3ccccc32)cn1,VQLKWMADKRLRIL-UHFFFAOYSA-N
rxn:2:70047:122985,CCc1c(C(C)C(C)C)n[nH]c1NC(CC(C)C)c1ccccc1,OQUMNCNLUZVEFI-UHFFFAOYSA-N
rxn:2:81404:168303,COc1cc(C)cc2c(NC(C)c3ncc(-c4cc(C)c(C)cc4C)cn3)cnnc12,MDHVBMKBCKZCFA-UHFFFAOYSA-N
rxn:2:107035:144787,Cc1cc(NC(c2cccc3ccnnc23)C(C)C)c2nnc(CC(C)C)n2c1,NWUQQCZITRRBLL-UHFFFAOYSA-N
rxn:2:68063:154201,CCn1c(NC2CCc3c(c4cc(C)cc(C)c4n3C)C2)n[nH]c1=O,BXZZGOLKISEEDY-UHFFFAOYSA-N
rxn:2:153842:161671,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cccnc2-c2ccc3nn(C)cc3c2)cc1,ZFZDIGRGZOYJPS-UHFFFAOYSA-N
rxn:2:153842:160979,CCc1nccn1-c1ccccc1C(C)Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,DMZRRGSCAOMYJX-UHFFFAOYSA-N
rxn:2:140709:112249,CCc1cc(CC)c(C(CC)Nc2nnnc3nc(C)[nH]c23)c(CC)c1,FIPLQAJZNCBAQR-UHFFFAOYSA-N
rxn:2:91847:85940,Cc1c(CC2CCCC2)n[nH]c1NC1CC(C)(C)CCc2ccccc21,FOCGXQZRNNICMG-UHFFFAOYSA-N
rxn:2:76245:101612,CCC(CC)n1nnnc1-c1ccccc1NC(C)c1cccc(C)c1OC(C)C,WOUUTZAXWWOCRN-UHFFFAOYSA-N
rxn:2:138615:171488,CCCn1nnnc1NC1CCc2c(-c3ccccc3C(C)(C)C)cccc21,VEMLKKACFPTSDX-UHFFFAOYSA-N
rxn:2:68063:163380,CCn1c(NC(C)c2cc3c(cc2-c2cccc4c2CCC4)OCCO3)n[nH]c1=O,ZPHSZCHMNOMSGR-UHFFFAOYSA-N
rxn:2:139159:150150,CC(Nc1cccc2[nH]c(=O)cnc12)c1cc(-c2ccc(=O)n(C(C)C)c2)ccn1,OOBIKCBQDYOFSU-UHFFFAOYSA-N
rxn:2:146285:166203,CCOc1ncccc1-c1cc(C(C)Nc2ncc(C(F)(F)c3nnn[nH]3)cc2OC)ccc1C,RQWBPMCXLZDMGO-UHFFFAOYSA-N
rxn:2:96334:142427,Cc1cc(C(C)Nc2ccc3nncn3c2C)ccc1-c1ccc2o[nH]c(=O)c2c1,KTEBBQJTUOBFFV-UHFFFAOYSA-N
rxn:2:168365:109244,Cc1ccc(C)c(Cc2c(C)nc(NC(c3cn[nH]c3)C(C)C)n2C)c1,XCJHDFLZPFKVSW-UHFFFAOYSA-N
rxn:2:170208:81380,CC(C)(C)C(Nc1ccc(Cc2cccc3ccccc23)cc1)c1cn[nH]c1,DOBSRPJIZVDTIN-UHFFFAOYSA-N
rxn:2:77886:102572,Cc1cccc2c1CC(C)(C)CC2Nc1cccc(-c2nnnn2C2CC2)c1,SKVVCACKNDJQBY-UHFFFAOYSA-N
rxn:2:140661:160075,Cc1cc(-c2cc[nH]c2)cc(C)c1C(C)Nc1nccn2c(CC3CCCC3)nnc12,MRQAYODTUVTOLO-UHFFFAOYSA-N
rxn:2:109375:146791,CC(C)Oc1ccc(-c2ccc3c(c2)CCC(Nc2c(N=O)[nH]c(=O)[nH]c2=O)C3)cn1,ZAKXKTWGEFKMJC-UHFFFAOYSA-N
rxn:2:70047:162091,CCc1c(C(C)C(C)C)n[nH]c1NC1c2ccccc2-c2ccc(-c3cc[nH]c3)cc21,VCTAAIZSYCUROD-UHFFFAOYSA-N
rxn:2:145942:81380,COc1ccc(COc2ncc(NC(c3cn[nH]c3)C(C)(C)C)cc2C)cc1,NIEUVHLDEAGQAQ-UHFFFAOYSA-N
rxn:2:130925:153366,Cc1ccn2c(C(C)C)nnc2c1NC(C)n1ncc2c(-c3ccc4c(c3)CCC4=O)cccc21,CENJDRBRBSFPNH-UHFFFAOYSA-N
rxn:2:160626:100175,CC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1cccc(C(C)(C)C)c1,QWTDHCAKPBPHIG-UHFFFAOYSA-N
rxn:2:68063:85202,CCn1c(NC2CCC(c3ccc(OC)c(C(C)(C)C)c3)CC2)n[nH]c1=O,XKWCNATTZPSNQI-UHFFFAOYSA-N
rxn:2:115820:81806,Cc1cc(C(F)(F)c2nnn[nH]2)ncc1NC1CCC(C)(C)c2ccccc2C1,CRAOQDNXSWCWRB-UHFFFAOYSA-N
rxn:2:87543:73974,CCCn1nnnc1-c1cccnc1NC1CCCC(c2cccc(C)c2C)C1,LLLIGSALWSMQID-UHFFFAOYSA-N
rxn:2:148910:109244,COc1c(C)cc(-c2nc(NC(c3cn[nH]c3)C(C)C)oc2C)c(C)c1C,FFHGALIYUNYXSQ-UHFFFAOYSA-N
rxn:2:91355:168397,CCCn1nnnc1-c1ccncc1NC(C)c1cccc(-c2ccc3c(ccn3C)c2)n1,XWORGFUZBUAOKN-UHFFFAOYSA-N
rxn:2:130925:160232,Cc1ccn2c(C(C)C)nnc2c1NC(C)c1cc(C)c2cccc(C(C)C)c2n1,NNMLKPGONQRYEK-UHFFFAOYSA-N
rxn:3:60338:29586:90120,CC=C(C)c1cn(-c2cc(C(=O)NC(c3cc4ccccc4o3)C3CCCC3)ccc2C(F)(F)F)nn1,QLGHYTOCBYMJPV-UHFFFAOYSA-N
rxn:3:60340:23188:100608,Cc1cc(C(=O)NC(Cc2ccccc2)C2CC2)ccc1-n1cc(CC2(C#N)CC(F)(F)C2)nn1,HBFIDDVZKJJHID-UHFFFAOYSA-N
rxn:3:50803:32416:124513,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC(C)(C)c4ccc5c(c4)OCO5)cc3)nn2)C1,XDMPSXAVKBOWIP-UHFFFAOYSA-N
rxn:3:50803:927:70946,CCC(CNC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1)c1ccc2c(c1)CCC2,CZJUATPKNUBJJV-UHFFFAOYSA-N
rxn:3:50803:23213:123266,N#CCc1ccc(F)cc1-c1cn(-c2ccc(C(=O)N[C@H]3CCC[C@H]3c3ccccc3)cc2)nn1,IGHYMKJOWCGWFN-AHWVRZQESA-N
rxn:3:59818:2946:71253,CCn1cncc1-c1cn(-c2ccc(F)c(C(=O)NC3(C4(c5ccccc5)CC4)CC3)c2)nn1,MZHFOCZJBNFGOX-UHFFFAOYSA-N
rxn:3:43458:38256:129192,CCOCC(C(=O)NC1(CC(C)C)CC1)n1cc(-c2ccc(F)c(F)c2)nn1,SACVLHCUVITIGB-UHFFFAOYSA-N
rxn:3:40071:2946:110741,CCn1cncc1-c1cn(-c2cccc(C(=O)NC3(CC)CC3c3ccccc3)c2)nn1,YMQGYHSYNUXFMI-UHFFFAOYSA-N
rxn:3:50803:8781:101029,C=CCc1cn(-c2ccc(C(=O)NCCC3CC3c3ccc(C)cc3)cc2)nn1,POYMZUZCHJTGOF-UHFFFAOYSA-N
rxn:3:40754:31525:88237,CCc1ccncc1-c1cn(CC=Cc2ccc(C(=O)NOC3CC3)c(F)c2)nn1,SJPIFWVEBOMIPQ-UHFFFAOYSA-N
rxn:3:60338:808:92528,CC1CCc2cc3c(c(NC(=O)c4ccc(C(F)(F)F)c(-n5cc(CCCF)nn5)c4)c21)CCC3,HSLRKQSGCPCCKG-UHFFFAOYSA-N
rxn:3:50803:6549:117838,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCCC(C)(C)c3ccc4c(c3)CCO4)cc2)nn1,WYCGAYWYGVANOL-UHFFFAOYSA-N
rxn:3:60338:38892:114806,Cc1ccccc1C(CC(C)(C)C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ccc(F)cc3F)nn2)c1,QFEVPBPHKKEOHM-UHFFFAOYSA-N
rxn:3:60582:28653:87575,C=CC[C@H](C(=O)NC1(C)CCCC1F)n1cc(-c2ccc(F)c(C(F)F)c2)nn1,OSYKYATXTSZNQI-ZRZPHAQCSA-N
rxn:3:50803:927:89843,CC(NC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1)C1CC1c1ccc2c(c1)CCO2,KCWBNOPJMBAKNS-UHFFFAOYSA-N
rxn:3:50803:927:114836,CC(C)c1ccc(C2(C)CC2CNC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)cc2)cc1,AKXRVLYBHFKXBG-UHFFFAOYSA-N
rxn:3:60340:39714:98985,CCC(C)(CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)c(C)c1)Cc1cccc(C)c1,NOWBSBGFDGBBJO-UHFFFAOYSA-N
rxn:3:49508:32195:92820,Cc1ccccc1CC(C)(C)NC(=O)C#Cc1cccc(-n2cc(-c3cc(F)cnc3F)nn2)c1,RZJGPVUHFJWPFC-UHFFFAOYSA-N
rxn:3:40071:12099:146051,CCCc1cn(-c2cccc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3OC)c2)nn1,DIMWCOXRNOBHMO-UHFFFAOYSA-N
rxn:3:60582:28653:125015,C=CC[C@H](C(=O)NC12CCC(CC1)OC2)n1cc(-c2ccc(F)c(C(F)F)c2)nn1,WFSDCCBTKXXYFK-TUVDCLKLSA-N
rxn:3:60338:38676:73949,Cc1ccc(C)c(C(C)CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cccnc4F)nn3)c2)c1,DJYKHPXWTXSBHI-UHFFFAOYSA-N
rxn:3:60340:927:71253,Cc1cc(C(=O)NC2(C3(c4ccccc4)CC3)CC2)ccc1-n1cc(CCC(C)(C)C#N)nn1,PQGYKRDEAKANBO-UHFFFAOYSA-N
rxn:3:60638:32416:139729,Cc1cc2c(cc1CC1(CNC(=O)c3ccc(-n4cc(C5CC(C)(C#N)C5)nn4)cc3C)CC1)OCCO2,SJCXJISOXYOWJC-UHFFFAOYSA-N
rxn:3:50803:8716:98216,Cc1ccc(C)c(C2(C(C)NC(=O)c3ccc(-n4cc(C5CC5(F)F)nn4)cc3)COC2)c1,IQCFUYAVAAIMMV-UHFFFAOYSA-N
rxn:3:59820:39496:88527,CCC(C)[C@H](NC(=O)c1cc(-n2cc(C3CC4CC4C3)nn2)cc(C(F)(F)F)c1)c1ccccc1C,DYJRDIHXQYXLAY-CLCRJSBBSA-N
rxn:3:60582:28653:102546,C=CC[C@H](C(=O)NC12CCC(COC1)C2)n1cc(-c2ccc(F)c(C(F)F)c2)nn1,JDVIDOXJECFENV-JKPXSAOISA-N
rxn:3:50803:32416:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,IBAKQQKKAZVLLB-UHFFFAOYSA-N
rxn:3:50803:6549:77427,CCC(CNC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)Cc1ccc2c(c1)CCO2,XOVACICMDTYRDR-UHFFFAOYSA-N
rxn:3:60340:39007:110701,Cc1cnc(-c2cn(-c3ccc(C(=O)NC[C@@]4(c5ccccc5)CC4F)cc3C)nn2)c(F)c1,AQILTOXDKWIELL-ANWICMFUSA-N
rxn:3:56860:17876:88237,O=C(NOC1CC1)c1c(F)c(F)c(C2CC2Cn2cc(-c3nccn3C3CCCC3)nn2)c(F)c1F,OBTGWVDTYLVJDF-UHFFFAOYSA-N
rxn:3:49156:38256:69103,COCC(C(=O)NC1(C2CC3CCC2C3)CC1)n1cc(-c2ccc(F)c(F)c2)nn1,XXPBBPQKHWRSAL-UHFFFAOYSA-N
rxn:3:60638:6155:152824,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NCC1(c2oc3ccccc3c2C)CC1,SWSVYXRKMLNRKB-UHFFFAOYSA-N
rxn:3:50803:709:70445,CC=Cc1cn(-c2ccc(C(=O)NCC3(c4ccccc4OC)CCC3)cc2)nn1,HAUAUHTVUZWOLS-UHFFFAOYSA-N
rxn:3:59823:21437:142033,CONC(=O)c1ccc(-n2cc(-c3cc(CC(C)C)nn3C(C)C3CC3)nn2)c(C(F)(F)F)c1,UOGZEDMIXUEEFU-UHFFFAOYSA-N
rxn:3:62819:9653:96332,Cc1ccc2c(ccn2Cc2cn(Cc3ccc(C(=O)NOCC4CC4)cn3)nn2)c1,LPQCTPXDRKRIAO-UHFFFAOYSA-N
rxn:3:50803:39714:119787,Cc1cc(C)c(C(C)(CNC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)CC2COC2)c(C)c1,GAFDSWGDGOENEP-UHFFFAOYSA-N
rxn:3:47746:12104:72135,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NC(C)Cc4ccc5ccoc5c4)cn(C4CC4)c3c2F)nn1,RRKZHSXKOJMKNM-UHFFFAOYSA-N
rxn:2:86497:143698,CCn1nnnc1-c1cccnc1NC1CC(c2ccc3ccccc3c2)C1,MUOHQCMDNDMHSG-UHFFFAOYSA-N
rxn:2:108465:166003,CCn1c(C2CC2)ccc(NC2CCc3ccc(-c4cc[nH]c4)cc32)c1=O,ZGWKIYYCTAEECX-UHFFFAOYSA-N
rxn:2:104030:88145,Cc1cc2c(c(C(C)(C)C)c1)OC(C)CC2NCCC(C)c1cn[nH]c1,BDFMIBODIFFNRA-UHFFFAOYSA-N
rxn:2:67080:173074,CCC(NC1CCCc2nc(-c3nnc[nH]3)ncc21)c1cccc(-c2cn(C)c3ccccc23)c1,QGBSECPOQCGPGH-UHFFFAOYSA-N
rxn:2:101301:109244,COc1c(C)c(C)cc(C)c1C(F)(F)CCNC(c1cn[nH]c1)C(C)C,ANIJVNUVGPAILO-UHFFFAOYSA-N
rxn:2:69594:147925,CC(C)c1ccc(NC2c3ccccc3-c3cc(=O)n(C)c4cccc2c34)c(=O)n1C1CC1,YNCOBWIPLNMZIS-UHFFFAOYSA-N
rxn:2:81404:144581,COc1cc(C)cc2c(NC(C)c3ccc(-c4cnc5c(c4)ncn5C)c(C)c3)cnnc12,RVBAPEQRBWPPPT-UHFFFAOYSA-N
rxn:2:138879:135147,Cc1nc2c(NC(C)c3c(C)nc(N4CCCC(C)C4)nc3C)n[nH]c(=O)n2n1,RZGGHGQPKARFGI-UHFFFAOYSA-N
rxn:2:136355:168007,Cc1cc(C)c2c3c(n(C)c2c1)C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)CCC3,MAIANMDKHUFYHX-UHFFFAOYSA-N
rxn:2:113864:146483,COc1ccc(-c2ccc3nccnc3c2)c(C(C)Nc2ccccc2-c2nnnn2C2CC2)c1,DFLLVPOYBFKXMS-UHFFFAOYSA-N
rxn:2:148910:104936,COc1c(C)cc(-c2nc(NC3c4[nH]ncc4CCC3C)oc2C)c(C)c1C,MLPRSMRRLHLOMG-UHFFFAOYSA-N
rxn:2:124715:147263,Cc1cc(C(C)NC2CCc3c(n[nH]c3C)C2)ccc1-c1ccc2c(=O)[nH]ncc2c1,MUNIKOHRTVERDS-UHFFFAOYSA-N
rxn:2:153842:159564,Cc1cc(=O)[nH]nc1-c1ccc(NC(Cc2cccnn2)c2ccc(C(C)(C)C)cc2)cc1,KGWCJPHOKDXEGF-UHFFFAOYSA-N
rxn:2:122351:131305,Cc1ccc(CCCCC(C)Nc2c[nH]nn2)c(C)c1,BDMDGUOCHDPQSR-UHFFFAOYSA-N
rxn:2:108800:156270,Cc1cccc2c1C(Nc1[nH]nc3c1[C@@H]1CC[C@@]3(C)C1(C)C)c1c(C)cccc1-2,OZKHDKNEROMKEK-HFJWLAOPSA-N
rxn:2:122566:134926,Cc1c(C2CC2C)n[nH]c1NC1CCCc2ccc(C(C)(C)C)cc21,JHHLQTYDPGRROZ-UHFFFAOYSA-N
rxn:2:112676:163364,CC(C)n1nnc(NC2CCc3ccc(-c4ccc(-c5cn[nH]c5)cc4)cc32)c1C1CC1,CXYALWMMMLXSPG-UHFFFAOYSA-N
rxn:2:138879:98366,CCC1Cc2ccc(OC)cc2C1Nc1n[nH]c(=O)n2nc(C)nc12,HNISXROVQGEQCS-UHFFFAOYSA-N
rxn:2:76493:159044,CCc1cccc2c3c(n(C)c12)CCCC3Nc1[nH]nc2c1CN(CC)CC2,FRVGYPVCFKNQIH-UHFFFAOYSA-N
rxn:2:161878:160364,CCC(Nc1ccc(-n2nnnc2C2CC2)c(OC)c1)c1ccccc1OCc1cnn(C)c1,KELUFLBDKNJGGY-UHFFFAOYSA-N
rxn:2:153002:171162,CCOc1ccc(C)cc1-c1ccc(C(C)Nc2cccc3c(=O)[n-][nH]c(=O)c23)cc1C,LYNBPBIKMCULCF-UHFFFAOYSA-M
rxn:2:135063:142427,CCc1c(C)nn2c(NC(C)c3ccc(-c4ccc5o[nH]c(=O)c5c4)c(C)c3)ncnc12,SXLKBKCXTNREJD-UHFFFAOYSA-N
rxn:2:137765:81380,CC(C)(C)C(F)c1cccc(NC(c2cn[nH]c2)C(C)(C)C)c1,ALGLNUVQDPSCJW-UHFFFAOYSA-N
rxn:2:127448:159044,CCc1cccc2c3c(n(C)c12)CCCC3Nc1n[nH]c(CC(C)C)c1C,XJULRMPFEITGFL-UHFFFAOYSA-N
rxn:2:87543:153681,CCCn1nnnc1-c1cccnc1NC(C)c1ccc2c(c1)nc(CCc1ccco1)n2C,DXSPGCPWCMYIGS-UHFFFAOYSA-N
rxn:2:101100:164715,Cc1c(NC(c2cccc3c2nnn3C2CC2)C(C)C)cn[nH]c1=O,DXNFSBCCNVJOGI-UHFFFAOYSA-N
rxn:2:124629:148670,Cc1cc(C(C)Nc2cnc3c(c2)CCO3)ccc1-c1cnc2nccn2c1,HKCACOWJIGQLCM-UHFFFAOYSA-N
rxn:2:153495:163916,CCc1c(C2CC2)nn2c(NC(C)c3ccc(-c4cc(C)n[nH]c4=O)c(C)c3)cc(C)nc12,ZUVDCRFMOKUZFO-UHFFFAOYSA-N
rxn:2:167107:109244,COc1cc(C)cc(C)c1-c1c(C)nc(NC(c2cn[nH]c2)C(C)C)n1C,ISXAKGPUIPMXIG-UHFFFAOYSA-N
rxn:2:143189:170926,CCOc1ccc(-c2ccc3c(c2)CCC3Nc2nc3c(ncn3N=O)c(=O)[nH]2)cc1C,ROZATISWFQGGMG-UHFFFAOYSA-N
rxn:2:70109:144193,CC(Nc1cccc2c1CCC21CC1)c1c[nH]c2nccc(C3CC3)c12,HBBVCXZBTAXUIC-UHFFFAOYSA-N
rxn:2:74989:141123,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(OC)c(C)c2C1,VSJAVLKXDJIQEM-UHFFFAOYSA-N
rxn:2:73497:172289,Cc1cc(C(C)Nc2cc3c(cn2)OCC3)ccc1-c1ccc2ocnc2c1,UYXJSSHLZCWPGV-UHFFFAOYSA-N
rxn:2:68063:169364,CCn1c(NC2CCCc3cc(-c4cc5cn[nH]c5cc4C)ccc32)n[nH]c1=O,BTFOEKZNRBIKBF-UHFFFAOYSA-N
rxn:2:157430:144754,Cc1ccc2c3c([nH]c2c1C)CC(Nc1c(N=O)c(=O)[nH]c(=O)n1Cc1ccco1)CC3,QSVIUDUYIIWGDK-UHFFFAOYSA-N
rxn:2:153842:147716,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCc3c2[nH]c2ccc(-c4c[nH]nc4C)cc32)cc1,JMXIUZCXFUFQTM-UHFFFAOYSA-N
rxn:4:199042:226136,Cc1cc(C#N)c(-c2cnc3c(c2)CCCC3=O)cc1C1CC1,PTUPLDDNKOAPCV-UHFFFAOYSA-N
rxn:4:211349:225806,Fc1cc(OC2CCCC2)ncc1-c1coc2c(Cl)ncnc12,GHSLWASFPPJYPC-UHFFFAOYSA-N
rxn:4:177689:226326,CC(C)CCc1ccc(F)c(-c2cccc(C3(C#N)CC3)c2F)c1,WGYSRSAYGGDNKX-UHFFFAOYSA-N
rxn:4:210559:227323,CCC(C)c1cc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)cnc1Cl,HVZDSDXBNMFNRC-UHFFFAOYSA-N
rxn:4:218212:226189,Fc1cc(-c2cnc3c(Cl)[nH]cnc2-3)ccc1C1CCCC1,WBSAYMIDOFSCIC-UHFFFAOYSA-N
rxn:4:205245:228244,CCc1cc(C#N)ncc1-c1cc(Cl)c(OC)cc1C,SRTWQNFIPLSUJM-UHFFFAOYSA-N
rxn:4:211349:226505,CC(C)COc1ncc(-c2coc3c(Cl)ncnc23)cc1Cl,HHYSKPHRILBPOK-UHFFFAOYSA-N
rxn:4:210207:228203,COc1cc(-c2ccc(C(C)C)nc2Cl)cc2n[nH]c(Cl)c12,QMSFUSQBNPGVNB-UHFFFAOYSA-N
rxn:4:217622:226138,Cc1cc(C#N)cc(C2CC2)c1-c1cn(C2CC2)c2ncnc(Cl)c12,ZPEPNAKCHIANSS-UHFFFAOYSA-N
rxn:4:181932:222401,Cc1cc(-c2cccc(C(=O)Nc3nnn[nH]3)c2)cc(C)c1C1CC1,TVAYSWVCPSUBGD-UHFFFAOYSA-N
rxn:4:220570:226578,CN(C)C(=O)c1ccc(-c2nc([N+](=O)[O-])n(C)n2)cc1Cl,WYYPRFZLVCMDCN-UHFFFAOYSA-N
rxn:4:194328:224330,CCCN1C(=O)C(=O)c2cc(-c3ccc(Cl)c(C(=O)N4CCC(=O)CC4)c3)ccc21,WGNQOZPSUXOAAI-UHFFFAOYSA-N
rxn:4:180331:223282,Cc1cc(C#C[Si](C)(C)C)ccc1-c1cc(F)c(Cl)c2[nH]ncc12,PNXYAZBFFUZBDV-UHFFFAOYSA-N
rxn:4:192756:226339,N#Cc1cc(Cl)c(C2CC2)c(-c2ccc(C3CCC3)c(C(F)(F)F)n2)c1,KYJKEFIAWXIUQG-UHFFFAOYSA-N
rxn:4:214418:227035,CCOC(=O)c1cnc(-c2cc(C#N)cc(C3CC3)c2)nn1,SNNZDCWLCPSIEJ-UHFFFAOYSA-N
rxn:4:179055:227952,CCOc1ccc(-c2cc(C)c(C#N)cc2C)c(F)c1Cl,YAWWGURAYXEDQQ-UHFFFAOYSA-N
rxn:4:195312:224833,COc1cncc(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c1Cl,GJVZFLPRFHBAJE-UHFFFAOYSA-N
rxn:4:218139:222565,O=C(NCc1ccccc1Cl)c1cccc(-c2cc3nn[nH]c3cc2Cl)c1,YTJSOQOEUWSRIJ-UHFFFAOYSA-N
rxn:4:211349:229150,N#Cc1ncc(-c2coc3c(Cl)ncnc23)cn1,ITGNJMBESSJKHN-UHFFFAOYSA-N
rxn:4:218144:224076,CC(C)(C)[Si](C)(C)n1ccc2cc(-c3cc(F)cc4nn[nH]c34)ccc21,VPOQCELSCFWDPU-UHFFFAOYSA-N
rxn:4:217430:225842,COc1ncnc2c(-c3ccc(-n4ccc(C)n4)cc3Cl)c[nH]c12,DZQAHPFXOPYREB-UHFFFAOYSA-N
rxn:4:218184:226148,C[Si](C)(C)C#Cc1cccc(-c2c(F)c(F)cc3nn[nH]c23)c1,TYTDZSMHTYDFMJ-UHFFFAOYSA-N
rxn:4:216459:225206,Cc1cc(C2CC2)c(-c2ccc(N=[N+]=[N-])cc2F)cc1C(F)(F)F,LVYRTPGJDLWFRN-UHFFFAOYSA-N
rxn:4:179266:228427,COc1ccc(-c2ccc(CC(C)=O)c(F)c2Cl)c(F)c1Cl,VYDFIUHUNRJMGY-UHFFFAOYSA-N
rxn:4:210105:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2ccc(C(F)(F)F)c3[nH]nc(Cl)c23)c1F,DAGODDVNLIXBMX-UHFFFAOYSA-N
rxn:4:220895:226337,CC(C)n1nc(-c2cc(C3CC3)cc(C#N)c2Cl)c2c(Cl)ncnc21,CDRARJDAKXLEGJ-UHFFFAOYSA-N
rxn:4:188394:224648,CCOC(=O)c1cnc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2Cl)cc1Cl,WTUWIVLDXIGQHG-UHFFFAOYSA-N
rxn:4:209522:227555,CCOc1c(Cl)ccc(-c2ccc(C3CC(=O)CCO3)nn2)c1F,BXQSUMYXRLVNAT-UHFFFAOYSA-N
rxn:4:184649:223386,CCOC(=O)Cc1cc(C)c(-c2cc(/C=N/O)ccc2Cl)c(C#N)c1,SAZQROHGKZJRFX-SSDVNMTOSA-N
rxn:4:210479:224075,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3ccc4c(C5CC5)n[nH]c4c3)cc21,AVHZZQHAKMULRC-UHFFFAOYSA-N
rxn:4:217536:228715,CCn1cc(-c2ccc(C#N)nc2C)c2ncnc(Cl)c21,ILLGSONNWSYWQZ-UHFFFAOYSA-N
rxn:4:211759:224075,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3ccc4c(Cl)cnnc4c3)cc21,ULVPLJVNANJUBN-UHFFFAOYSA-N
rxn:4:218508:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1c(C)c2c(Cl)ncnn2c1C,FXPLDWHHJGPKLL-UHFFFAOYSA-N
rxn:4:208517:227583,CCOc1ccc(-c2cc(C3CC3)nc(Cl)n2)c(Cl)c1F,RWUGVFPLBYNIKB-UHFFFAOYSA-N
rxn:4:212170:224302,Cn1cnc2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3F)c(F)c(F)c21,KQTHJZHRVPYVNS-UHFFFAOYSA-N
rxn:4:211856:227031,N#Cc1cc(C2CC2)ccc1-c1ccc2c(Cl)ncnc2c1F,WEVBHJCXEPQPHP-UHFFFAOYSA-N
rxn:4:197854:227112,Cc1cc(C2CC2)c(Cl)cc1-c1ccc2c(c1)CN(C1CC1)C(=O)CO2,DPAYRLDKWUGHES-UHFFFAOYSA-N
rxn:4:212474:226340,N#Cc1cc(-c2cc3c(cc2F)OCCn2ccnc2-3)c(Cl)c(C2CC2)c1,GQAGJLCYHGHNAC-UHFFFAOYSA-N
rxn:4:220693:222620,COc1ccc(CNc2ccc(-c3cc(-c4ncccn4)ncn3)cc2)cc1,XJDHMBNOZOZJPP-UHFFFAOYSA-N
rxn:4:202828:227112,CCOC(=O)c1nnc(-c2cc(Cl)c(C3CC3)cc2C)o1,GOQAAJYHRNDMCC-UHFFFAOYSA-N
rxn:4:196710:227118,Cc1c(-c2cc(C3COCCC3=O)ccn2)cc(Cl)cc1C1CC1,GMPCEROLUKXRPK-UHFFFAOYSA-N
rxn:4:196882:227261,CCCOc1ccc(F)c(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c1,VTQYBWWNIKKDTA-UHFFFAOYSA-N
rxn:4:195167:226493,COCCOc1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c(Cl)c1,SFGHWAUKBYGIFA-UHFFFAOYSA-N
rxn:4:189752:223386,O=C(c1c(F)ccc(C(F)(F)F)c1-c1cc(/C=N/O)ccc1Cl)N1CCCC1,GGZPJNAMEOEKJZ-KIBLKLHPSA-N
rxn:4:220564:222698,O=C(c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl)N1CCC(O)CC1,MEXGCLJMGSAVMC-UHFFFAOYSA-N
rxn:4:220564:228475,O=[N+]([O-])c1nc(-c2cccc([N+](=O)[O-])c2F)n[nH]1,QXQYMDJXAZJUQA-UHFFFAOYSA-N
rxn:4:177871:226340,COc1ccccc1C(=O)c1cccc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,APBAQNSXNTYWND-UHFFFAOYSA-N
rxn:4:219804:227480,CCCOc1nccc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)c1Cl,HPZQCIBJIGEXCY-UHFFFAOYSA-N
rxn:4:217296:227043,Cc1cc(OC(C)C)ccc1-c1cc(Cl)c2c(C#N)n[nH]c2c1,XHESQMNMVZITEB-UHFFFAOYSA-N
rxn:4:181867:222405,C[Si](C)(C)c1ccc(-c2cccc(C3NC(=O)NC3=O)c2)c(F)c1F,MSHJHOQMDMLFNT-UHFFFAOYSA-N
rxn:4:210086:226511,N#Cc1nccc2c(Cl)cc(-c3cc(Cl)cnc3OCC3CC3)cc12,WOSYOKCLQFTCAM-UHFFFAOYSA-N
rxn:4:218439:225630,Cc1cc(C)n(-c2ccc(-c3c(C)[nH]c4c(Cl)ncnc34)cc2)n1,GOQRSXYYXZWZLV-UHFFFAOYSA-N
rxn:4:221006:229150,N#Cc1ncc(-c2n[nH]c3nc(Cl)cnc23)cn1,NZGYSGGPPLGJAA-UHFFFAOYSA-N
rxn:4:214122:226339,CCOC(=O)c1cnc2c(-c3cc(C#N)cc(Cl)c3C3CC3)cnn2c1C(C)C,QKIOVMPQWAPVOL-UHFFFAOYSA-N
rxn:4:188221:229096,Cc1cnc(Cl)c(-c2ccc(C(=O)C[N+](=O)[O-])cc2)c1,LPEYXIRCFAMKTC-UHFFFAOYSA-N
rxn:4:208518:226340,N#Cc1cc(-c2cnc(Cl)nc2C2CC2)c(Cl)c(C2CC2)c1,FMNSECRUNIIROZ-UHFFFAOYSA-N
rxn:4:218179:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cnc2cnc(Cl)[nH]c1-2,HBXMLHHYQVUKTK-UHFFFAOYSA-N
rxn:4:217221:223449,O=c1cc(-c2ccc([N+](=O)[O-])c3nonc23)c(F)c[nH]1,YYXFFRXLHFMJRP-UHFFFAOYSA-N
rxn:4:210459:226299,Cc1cc(-c2ccc(OCC3CC3)cc2Cl)c2ccnc(C#N)c2c1Cl,ODSGIJBIWUTEIS-UHFFFAOYSA-N
rxn:4:197213:227505,COc1c(Cl)cc(-c2ccc(/C=C/[N+](=O)[O-])cc2)c2[nH]ccc12,TXNAEXFIZZVNIW-VQHVLOKHSA-N
rxn:4:195464:222401,Cc1cc(Cl)c(C#N)c(-c2cccc(C(=O)Nc3nnn[nH]3)c2)c1,JSFXNVDPLNXGMP-UHFFFAOYSA-N
rxn:4:218003:225148,COc1cc(-n2cc(C)cn2)ccc1-c1c[nH]c2cncnc12,XZEHZWGAYMRFGJ-UHFFFAOYSA-N
rxn:4:195249:226336,N#Cc1cc(-c2c(F)c(F)cc([N+](=O)[O-])c2F)c(Cl)cc1C1CC1,LVFVQZBEMMNSMX-UHFFFAOYSA-N
rxn:4:218184:223730,Cc1ccc(C(C)C)c(OCc2ccc(-c3c(F)c(F)cc4nn[nH]c34)cc2)c1,YWMJPSWFLLJGKH-UHFFFAOYSA-N
rxn:4:191633:223372,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(Cl)c3cn[nH]c23)c1F,WTWUFDZOTVLSPG-UHFFFAOYSA-N
rxn:4:215474:224591,Cc1cc(-c2ccc(Cl)c(CN3CCC(C)CC3)c2)cnc1C1(C(F)(F)F)N=N1,FJETYTMODXGUAG-UHFFFAOYSA-N
rxn:4:197213:222861,CCCCNC(=O)c1cc(-c2cc(Cl)c(OC)c3cc[nH]c23)ccc1F,ZXMJHWUPHGEBEQ-UHFFFAOYSA-N
rxn:4:211859:227480,CCCOc1nccc(-c2c(F)cc3c(Cl)ncnc3c2F)c1Cl,YROYXHIPSCLVOV-UHFFFAOYSA-N
rxn:4:208227:222620,COc1ccc(CNc2ccc(-c3ncc(Cl)nc3OC)cc2)cc1,ACGMESWOSLXDNT-UHFFFAOYSA-N
rxn:4:210458:224258,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(C(=O)N2CCCCC2C)cc1Cl,LZJNXCCSLXYPJK-UHFFFAOYSA-N
rxn:4:179281:222770,Cc1ccc(-c2ccc(C(=O)NC3CCCC3)c(Cl)c2)c(C(=O)C(F)F)c1F,UMHGISOIUNJQGF-UHFFFAOYSA-N
rxn:4:220685:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc(-c2nnn[nH]2)ccc1Cl,NZWNEJXCPUTNBW-UHFFFAOYSA-N
rxn:4:179324:225122,CC(=O)c1c(-c2cncc(O[Si](C)(C)C(C)(C)C)c2)ccc(Cl)c1C(F)(F)F,BPRILMLVXDBVCU-UHFFFAOYSA-N
rxn:4:211142:225941,FC(F)(F)c1cc(-c2cncc(Cl)n2)cnc1C1CC1,LPALQXSHIBNZKA-UHFFFAOYSA-N
rxn:4:197725:225117,CCN1C(=O)C(=O)c2cc(-c3cc(OCCC(C)C)c(F)cc3F)cc(C)c21,ZRFSFSHRSHQUPT-UHFFFAOYSA-N
rxn:4:218432:226710,Cn1cc(-c2ccc(F)c([Si](C)(C)C)c2F)c2ncnc(Cl)c21,XJSFCCBTPBKIDK-UHFFFAOYSA-N
rxn:4:195160:227123,O=[N+]([O-])c1cc(F)cc(-c2ccc(-c3ccco3)cc2)c1Cl,LBXUXZHWKRDPOV-UHFFFAOYSA-N
rxn:4:195471:226493,COCCOc1ccc(-c2cc(F)c(C#N)cc2C)c(Cl)c1,LDAHJFXCYMXWFM-UHFFFAOYSA-N
rxn:4:210458:223922,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(Cl)c(C(=O)N(C)C2CCCCC2)c1,OMBMBMXIVPXRBA-UHFFFAOYSA-N
rxn:4:191338:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2cc(CC#N)ccc2Cl)c1,OWSRUBUVTDHDCJ-UHFFFAOYSA-N
rxn:4:191629:227723,O=[N+]([O-])c1cc(-c2ccc(OC(F)F)c(Cl)c2)c(Cl)c(C(F)(F)F)c1,JOYUQZWEJWQOEG-UHFFFAOYSA-N
rxn:4:208517:227112,Cc1cc(C2CC2)c(Cl)cc1-c1cc(C2CC2)nc(Cl)n1,FWVMOXPQYLDLAM-UHFFFAOYSA-N
rxn:4:220564:228069,O=[N+]([O-])c1nc(-c2ccc(F)c3ccoc23)n[nH]1,SNXBYMDKLYSGLL-UHFFFAOYSA-N
rxn:4:215473:224991,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cc(C2CC2)nc(N2CCCC2)c1,NZNCKSCUSYPYQQ-UHFFFAOYSA-N
rxn:4:176862:226336,COC(=O)c1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c(Cl)c1OC,KQROVEDFFSKZSW-UHFFFAOYSA-N
rxn:4:217221:227775,O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)nc2Cl)c2nonc12,PCZXKFIKFYNDIH-UHFFFAOYSA-N
rxn:4:218057:227367,CCOc1cc(Cl)c(-c2cc(Cl)cc3n[nH]nc23)cc1C,ZVSWVFJYQSXMIH-UHFFFAOYSA-N
rxn:4:215364:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(CN=[N+]=[N-])c2)ccc1Cl,HBERYEVFTVDJPM-UHFFFAOYSA-N
rxn:4:187712:226336,CCOC(=O)C(=O)c1c[nH]c2c(F)ccc(-c3cc(C#N)c(C4CC4)cc3Cl)c12,HBWFDINIJWJDJX-UHFFFAOYSA-N
rxn:4:216398:225387,O=[N+]([O-])c1cc(-c2cnc([N+](=O)[O-])nc2)c(F)c(C(F)(F)F)c1,NFFICDFCCMXYDH-UHFFFAOYSA-N
rxn:4:195170:227780,O=[N+]([O-])c1ccc(F)c(-c2c(Cl)ccc(F)c2[N+](=O)[O-])c1F,CQSUNTAIRHNQRC-UHFFFAOYSA-N
rxn:4:198861:223919,CN(C(=O)c1ccc(-c2cnc3c(c2)CCOC3=O)cc1Cl)C1CCCCC1,PGNVGIUEECNPTA-UHFFFAOYSA-N
rxn:4:216059:226134,Cc1c(-c2cc([N+](=O)[O-])cc3c(Cl)c(C#N)cnc23)cc(C#N)cc1C1CC1,SQXOCKMPIHJJFS-UHFFFAOYSA-N
rxn:4:210187:226043,COc1c(F)cc(Cl)c(-c2cc(OC)n3nccc3c2)c1[N+](=O)[O-],ZRKCBJRUDDMAMI-UHFFFAOYSA-N
rxn:4:211488:223385,ON=Cc1ccc(Cl)c(-c2c[nH]c3cc(Cl)cnc23)c1,XEFBCEUJDZHIJH-UHFFFAOYSA-N
rxn:4:212373:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc2c(cc1C)nc(Cl)n2C,STHZAIAIIJBMKJ-UHFFFAOYSA-N
rxn:4:195522:226344,CCc1cc(Cl)c(-c2cc(OC)c(Cl)cc2C2CC2)cn1,YACYATFMWQNPIQ-UHFFFAOYSA-N
rxn:4:222186:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cnccc1OC1CCN(c2nc(C)nc3c2cnn3C)C1,IQVSGFQMXZNPLV-UHFFFAOYSA-N
rxn:4:221068:226190,Nc1[nH]cnc2c(-c3ccc(C4CCCC4)cc3F)cnc1-2,ZCWQYQFJCJDICW-UHFFFAOYSA-N
rxn:4:221056:225815,Cc1cc(-c2ccc(C3CC3)cc2C(F)(F)F)cn2nnnc12,WXAZKESEOZQERQ-UHFFFAOYSA-N
rxn:4:183613:227841,Cc1cc(C)c(C)c(-c2c(C)cc(OCCCCC#N)cc2C)c1C,CUEFLCRIDFGJFP-UHFFFAOYSA-N
rxn:4:216052:228427,COC(=O)c1cc(-c2ccc(OC)c(Cl)c2F)n2ncnc(Cl)c12,FRADMVJQZNCIBL-UHFFFAOYSA-N
rxn:4:205118:226336,COc1cnc(C#N)c(-c2cc(C#N)c(C3CC3)cc2Cl)c1,IFKLYIUOCJOCKD-UHFFFAOYSA-N
rxn:4:211476:222478,Cc1ccccc1CNC(=O)c1ccc(Cl)c(-c2c(Cl)ccc3[nH]ncc23)c1,FNNKZSZAPQEKPD-UHFFFAOYSA-N
rxn:4:211349:224972,Clc1ncnc2c(-c3ccc(-n4nccc4C4CC4)cc3)coc12,DSYCJIUMPUHYHN-UHFFFAOYSA-N
rxn:4:191633:227676,COc1c(F)c(-c2c(F)c(CF)c(F)c([N+](=O)[O-])c2F)cc(C)c1Cl,TWRVMMUFWCQVNR-UHFFFAOYSA-N
rxn:5:197425:228104:223456,COc1cc(-c2c(C#N)cccc2C#N)cc2ccc(-c3ccc(=O)[nH]n3)nc12,XWMSKCJFQAMDRX-UHFFFAOYSA-N
rxn:5:188408:223456:225879,CC(C#N)Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCOCC2)cc1F,JLLPQXICZCMQFN-UHFFFAOYSA-N
rxn:5:197425:228020:223456,COc1cc(-c2c(F)cccc2C2CC2)cc2ccc(-c3ccc(=O)[nH]n3)nc12,GBWQMOUGMNMRJK-UHFFFAOYSA-N
rxn:5:194397:227108:223456,O=C(c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C2CCC2)ccc1F)N1CC2CC2C1,PIOUMUSOXZMUCU-UHFFFAOYSA-N
rxn:5:197425:222416:223456,COc1cc(-c2ccc3[nH]c(=O)[nH]c3c2)cc2ccc(-c3ccc(=O)[nH]n3)nc12,OXMVLNZDFGENFV-UHFFFAOYSA-N
rxn:5:197414:223112:223456,COc1ccc(-c2ccc(=O)[nH]n2)c2nccc(-c3c(C(C)C)ccc4[nH]ncc34)c12,VZTXPOCOEQDVSV-UHFFFAOYSA-N
rxn:5:195794:223324:227019,Cc1cc(-c2cc(-c3cccc(C(C)(C)C#N)c3)c(C3CC3)cn2)cc2[nH]ncc12,OAYJTXNRNRBMRJ-UHFFFAOYSA-N
rxn:5:196417:228688:223456,CCOc1cnccc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)nc1,JGPUGJGWSOVTTL-UHFFFAOYSA-N
rxn:5:179882:223456:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)cc1,IQSAHUUCYDKHCB-UHFFFAOYSA-N
rxn:5:198686:223456:225658,O=c1ccc(-c2cc(-c3ccc(-c4ccc(F)cc4)nc3)c3cccnc3c2)n[nH]1,FQYZNFIRRLTQGJ-UHFFFAOYSA-N
rxn:5:197759:223112:223456,CCc1cc2ccc(-c3c(C(C)C)ccc4[nH]ncc34)c(C)c2nc1-c1ccc(=O)[nH]n1,CHPOQOCYNYFYIA-UHFFFAOYSA-N
rxn:5:194934:223329:227036,C#Cc1nc(-c2cc(C3CC3)ccc2C#N)ccc1-c1c(C)ccc2cn[nH]c12,WRPJGOFAJPMHAP-UHFFFAOYSA-N
rxn:5:195794:223324:228670,Cc1cc(-c2cc(-c3ccc4oncc4c3)c(C3CC3)cn2)cc2[nH]ncc12,DSYSZURPQICRSF-UHFFFAOYSA-N
rxn:5:179756:223365:223456,O=c1ccc(-c2cccc(Oc3ccccc3-c3cc4[nH]ncc4cc3F)c2)n[nH]1,PKGGUXCDVZAJDV-UHFFFAOYSA-N
rxn:5:194447:226081:223456,CCCc1cc(-c2ccc(=O)[nH]n2)c2ccc(-c3cccc4cc(OC)ccc34)c(C)c2n1,POIPBXOSWOVWCV-UHFFFAOYSA-N
rxn:5:182341:223456:225806,O=c1ccc(-c2cccc3c2OC[C@@H](c2ccc(-c4cnc(OC5CCCC5)cc4F)cc2)O3)n[nH]1,QUMRMABGFZEQNQ-VWLOTQADSA-N
rxn:5:196333:223456:226656,Cc1ccc(-c2ncon2)cc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,BPPFTZWPOVMORZ-UHFFFAOYSA-N
rxn:5:194946:223248:227896,N#CC=Cc1ccccc1-c1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1C#N,LRYCRSUKMFSHCX-UHFFFAOYSA-N
rxn:5:198230:228648:223324,Cc1cc(C)c(F)c(-c2cnc(-c3cc(C)c4cn[nH]c4c3)cc2C)c1,UGHJMMWBTJPLJK-UHFFFAOYSA-N
rxn:5:199272:223112:223324,Cc1cc(-c2c(C(C)C)ccc3[nH]ncc23)c2nc(C)cc(-c3cc(C)c4cn[nH]c4c3)c2c1,DKVFUVQGTNUZIS-UHFFFAOYSA-N
rxn:5:195526:228508:227779,CCc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cccc(C(C)C)c1,JTQULBHFKNTXMC-UHFFFAOYSA-N
rxn:5:197425:228622:223456,CCc1cc(F)ccc1-c1cc(OC)c2nc(-c3ccc(=O)[nH]n3)ccc2c1,MBBRJCFOZMQITO-UHFFFAOYSA-N
rxn:5:179392:223456:225474,Cc1cccc(-c2cncc(-c3cc(-c4ccc(=O)[nH]n4)ccc3OC3COC3)c2)c1,HJYFHRXUJKZATI-UHFFFAOYSA-N
rxn:5:195525:223315:226134,CCc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1c(C)ccc2[nH]ncc12,OOOZZVKLXZDBBD-UHFFFAOYSA-N
rxn:5:194447:226080:223456,CCCc1cc(-c2ccc(=O)[nH]n2)c2ccc(-c3ccc(OC)c4ccccc34)c(C)c2n1,UIQDYJDAMCAORB-UHFFFAOYSA-N
rxn:5:198672:223456:226849,COc1nccc(-c2ccc3ccc(-c4ccc(=O)[nH]n4)nc3c2)c1C(F)(F)F,NJOXOQMYJUBSQN-UHFFFAOYSA-N
rxn:5:194934:227952:228765,C#Cc1nc(-c2cnc(CC)cc2F)ccc1-c1cc(C)c(C#N)cc1C,ZNUIWVBWHRRRTM-UHFFFAOYSA-N
rxn:5:197425:227998:223456,COc1cc(-c2ccc(F)cc2C2CC2)cc2ccc(-c3ccc(=O)[nH]n3)nc12,XJTDYXRUSADZAR-UHFFFAOYSA-N
rxn:5:194934:227952:228768,C#Cc1nc(-c2cc(CC)ncc2F)ccc1-c1cc(C)c(C#N)cc1C,QOZPBLCVNMJRNK-UHFFFAOYSA-N
rxn:5:181957:226319:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccc(C(=O)N3CCC3)cc2)cc1,IIJVDVGTDCHVFU-UHFFFAOYSA-N
rxn:5:188961:223456:223233,CC(C)COc1ncc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccn[nH]2)cc1,ARPJFEQMQAKCCP-UHFFFAOYSA-N
rxn:5:195464:226907:223459,Cc1cc(-c2cccc3c2CCC32CC2)c(C#N)c(-c2[nH]ncc2C)c1,BQKTVQFGPQRFON-UHFFFAOYSA-N
rxn:5:181581:223456:227354,CC(C)Oc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc(C(C)C)c2)ccc1F,JBYVUROQHMCOJT-UHFFFAOYSA-N
rxn:5:197425:228007:223456,COc1cc(-c2cc(F)ccc2C2CC2)cc2ccc(-c3ccc(=O)[nH]n3)nc12,DSUHPOOGBAYOEM-UHFFFAOYSA-N
rxn:5:199058:223248:223011,Cc1ccc2c(-c3cc4[nH]ncc4cc3OC(C)C)ccnc2c1-c1cnc2[nH]c(=O)ccc2c1,RPJFGKFHZVFATF-UHFFFAOYSA-N
rxn:5:198670:228983:223373,C#Cc1ccccc1-c1cncc2c(-c3c(F)ccc4[nH]ncc34)cccc12,HSEVPZPLPFSONA-UHFFFAOYSA-N
rxn:5:195526:228598:226044,CCc1nc(-c2c(F)c(F)cc([N+](=O)[O-])c2OC)ccc1-c1cc(C)ccc1OC,HSYCBBMEHSDGOW-UHFFFAOYSA-N
rxn:5:182710:225813:223456,Cc1c(-c2cc3c(c(-c4ccc(=O)[nH]n4)c2)OCC3=O)cc(F)c(OC(C)C)c1F,ZYCCJSQZGVSVBS-UHFFFAOYSA-N
rxn:5:181957:223335:222417,Cc1ccc(-c2cnc(=O)[nH]c2C(C)C)cc1-c1ccc(-c2c(F)ccc3[nH]ccc23)cc1,OATWAOBSAWYWTC-UHFFFAOYSA-N
rxn:5:182341:223456:223208,COc1ccc2[nH]c(-c3ccc([C@@H]4COc5c(cccc5-c5ccc(=O)[nH]n5)O4)cc3)cc2c1,ZHIQSMHPIIAOGF-VWLOTQADSA-N
rxn:5:194934:227151:227447,C#Cc1nc(-c2c(F)ccc(C3CC3)c2F)ccc1-c1cc2c(cnn2C)cc1C,QQLIFZXVOFQJKF-UHFFFAOYSA-N
rxn:5:196333:223456:226736,N#Cc1cc(C(F)(F)F)ccc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,XKWXYACNGMPPKE-UHFFFAOYSA-N
rxn:5:198619:223456:228073,O=c1ccc(-c2cccc3c(-c4c(F)ccc5ccoc45)nccc23)n[nH]1,XYMNEXQWIDNPOD-UHFFFAOYSA-N
rxn:5:182891:223438:227064,CC(C)(C)Oc1ccccc1C1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21,WWVKYIOGDNCENA-UHFFFAOYSA-N
rxn:5:196417:223342:223456,O=c1ccc(-c2cccc(-c3ccc(-c4ccc5c(c4)OCCN5)cn3)c2)n[nH]1,WOGFTUYZWMJSRE-UHFFFAOYSA-N
rxn:5:197169:223456:226147,Cc1cc(OC(C)C)cc(C)c1-c1cc2c(c(-c3ccc(=O)[nH]n3)c1)OCC(C#N)=C2,FWZUVFDIPCDUGJ-UHFFFAOYSA-N
rxn:5:182635:227854:223456,Cn1ccc2cc(-c3ccc(-c4ccc(=O)[nH]n4)c4occc34)ccc21,MKQORBBSKKMZPM-UHFFFAOYSA-N
rxn:5:195526:227875:227780,CCc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)ccc1-c1cccc2c1CCCO2,AXIXUXJEDXWAML-UHFFFAOYSA-N
rxn:5:181957:227458:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cnc3c(c2)OCCN3C)cc1,GWLSTIPAAUGEGS-UHFFFAOYSA-N
rxn:5:181429:223456:225799,O=c1ccc(-c2cc(-c3cncc(OC4CCOCC4)c3)cc(C3CC3)c2)n[nH]1,RJQUHYXEFOEJJF-UHFFFAOYSA-N
rxn:5:182641:227690:223456,COc1cc([N+](=O)[O-])ccc1-c1coc2cc(-c3ccc(=O)[nH]n3)ccc12,AGFSLTNTZRHNGB-UHFFFAOYSA-N
rxn:5:197425:227955:223456,COc1cc(-c2cc(C)cnc2C(C)C)cc2ccc(-c3ccc(=O)[nH]n3)nc12,BAALBAIOPNQMOP-UHFFFAOYSA-N
rxn:5:194934:227952:223247,C#Cc1nc(-c2cc3c(C)n[nH]c3cc2F)ccc1-c1cc(C)c(C#N)cc1C,ICDIYCOONKAAJM-UHFFFAOYSA-N
rxn:5:195464:228653:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)c(C#N)c(-c2cnn3c2CCCC3)c1,QNUYEESVFCJXNX-UHFFFAOYSA-N
rxn:5:181957:227905:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccnc(CC(C)C)c2)cc1,SGGXWDXVERWAPL-UHFFFAOYSA-N
rxn:5:180876:226326:223373,C#Cc1ccc(-c2cccc(C3(C#N)CC3)c2F)cc1-c1c(F)ccc2[nH]ncc12,OUMDECUGIASWEV-UHFFFAOYSA-N
rxn:5:182341:223456:225603,N#CC1(c2cccc(-c3ccc([C@@H]4COc5c(cccc5-c5ccc(=O)[nH]n5)O4)cc3)c2F)CCC1,DULLCIBXWJUCCI-VWLOTQADSA-N
rxn:5:180876:226922:223459,C#Cc1ccc(-c2c(C)cc(C3CC3)cc2C)cc1-c1[nH]ncc1C,HPUHJCQBZBALAH-UHFFFAOYSA-N
rxn:5:198670:228112:223456,COc1ccc(C#N)cc1-c1cncc2c(-c3ccc(=O)[nH]n3)cccc12,LJYZAWZKPVWDKY-UHFFFAOYSA-N
rxn:5:197759:226383:223456,CCc1cc2ccc(-c3cccc(-c4cnn(C)c4)c3)c(C)c2nc1-c1ccc(=O)[nH]n1,ORVALKQHEPTFHA-UHFFFAOYSA-N
rxn:5:195794:223456:225635,Cc1cc(C)n(-c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ncc3C3CC3)c2)n1,TXQIIAMLIKPNFO-UHFFFAOYSA-N
rxn:5:194944:223248:226326,N#Cc1cc(-c2cnc3[nH]c(=O)ccc3c2)cc(-c2cccc(C3(C#N)CC3)c2F)c1,PWKHROZVQQIWLD-UHFFFAOYSA-N
rxn:5:194934:226464:226134,C#Cc1nc(-c2cc(C#N)cc(C3CC3)c2C)ccc1-c1c(OC)ccc2c1OCCO2,HZVISUDNBRLHSO-UHFFFAOYSA-N
rxn:5:182641:223456:226941,Cc1cc2c(-c3ccc4c(-c5ccc(=O)[nH]n5)coc4c3)cccc2cn1,YZPQJGSPBHWNBC-UHFFFAOYSA-N
rxn:5:182432:228359:223215,O=C1CCc2ccc(-c3occc3-c3cnn(-c4ccco4)c3)cc2N1,IEBZBWXOKOQFKF-UHFFFAOYSA-N
rxn:5:198524:223248:228407,COc1ccc(F)c(F)c1-c1ccc2[nH]ccc2c1-c1cnc2[nH]c(=O)ccc2c1,CJLAORHIWBOBRT-UHFFFAOYSA-N
rxn:5:199128:225618:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3cccc(OC4CCCCO4)c3)c2n1,SRVUTSLVWNYARG-UHFFFAOYSA-N
rxn:5:182580:223324:228013,Cc1ccc(-c2cc(C)c3cn[nH]c3c2)c(C)c1-c1ccc(F)c(C2CC2)c1,LJVOXBDVDFEKFF-UHFFFAOYSA-N
rxn:5:198912:223456:225645,Cc1ccn(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc4[nH]c(C)cc34)c(C)c2)n1,KHRKRCBYHDRXQR-UHFFFAOYSA-N
rxn:5:199055:223340:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3ccc4c(c3)NCCO4)ccc12,CQHSILWCLHYSMK-UHFFFAOYSA-N
rxn:5:182892:226132:223456,Cc1cc(C2(C#N)CC2)ccc1-c1ccc2c(c1)CCC2c1ccc(=O)[nH]n1,PALNSFSZYJEVDH-UHFFFAOYSA-N
rxn:5:191683:223456:226907,CCOc1ccc(-c2cccc3c2CCC32CC2)nc1-c1ccc(=O)[nH]n1,HWJZRTSYQPGCJT-UHFFFAOYSA-N
rxn:5:195525:228047:226134,CCc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1ccc(C)n2ccnc12,ZKWPSRDFSUDQJP-UHFFFAOYSA-N
rxn:5:179881:223263:223456,CNC(=O)c1ccc(F)c(-c2cccc(C(=O)c3cccc(-c4ccc(=O)[nH]n4)c3)c2)c1,UZJONKPYHCDICR-UHFFFAOYSA-N
rxn:5:198750:223456:223252,O=c1ccc(-c2cnc3c(-c4cc(F)c5c(c4)NCCO5)cccc3c2)n[nH]1,JTZNYKBADSIHNK-UHFFFAOYSA-N
rxn:5:198749:227082:223456,O=c1ccc(-c2ccc3ncc(-c4ccccc4N4CCCC4)cc3c2)n[nH]1,LXWGJUVGNTZSGS-UHFFFAOYSA-N
rxn:5:198621:223456:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3ccc(=O)[nH]n3)cccc12,VDGDGLGGFCKSBM-UHFFFAOYSA-N
rxn:5:191336:223456:226066,N#CCc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(=O)[nH]n2)c1,IXNXUXATWVWIHS-UHFFFAOYSA-N
rxn:5:194934:227949:228215,C#Cc1nc(-c2ccc(C)c(C#N)c2F)ccc1-c1cc(C)c(C#N)c(C)c1,UIMMZMHHPJCABH-UHFFFAOYSA-N
rxn:5:182895:227130:223456,O=c1ccc(-c2cc3c(c(-c4ccc(-c5ccoc5)cc4)c2)CCC3)n[nH]1,RWDICCNPJWPBBR-UHFFFAOYSA-N
rxn:5:198756:223248:228839,Cc1cc(F)cc(-c2cc3cnccc3cc2-c2cnc3[nH]c(=O)ccc3c2)c1F,GKCJWXLQSKSUOJ-UHFFFAOYSA-N
rxn:5:199272:226360:223324,Cc1cc(-c2cccc(-c3ccnn3C)c2)c2nc(C)cc(-c3cc(C)c4cn[nH]c4c3)c2c1,ULCQGXYPRRKPQK-UHFFFAOYSA-N
rxn:5:182638:227826:223456,CC(C)(C)c1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc3ccoc23)c1,HNDYDFGHMYCIQU-UHFFFAOYSA-N
rxn:5:177281:223248:228839,Cc1cc(F)cc(-c2c(COC(C)C)cccc2-c2cnc3[nH]c(=O)ccc3c2)c1F,HXKZPPRAUPSUNX-UHFFFAOYSA-N
rxn:5:179189:223456:227956,CCC(=O)c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)nc(C(C)C)c1,MWRNNYCGNCAMEM-UHFFFAOYSA-N
rxn:5:183061:226657:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)C3=O)ccc1-c1ncon1,FKTAFGVZMBLKMF-UHFFFAOYSA-N
rxn:5:199275:226594:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2c(C)c(-c3c(F)cc(OC(C)C)cc3F)ccc12,QOLIAGAMRKVEGZ-UHFFFAOYSA-N
rxn:5:195464:223216:225603,Cc1cc(-c2ccc3c(c2)CCC(=O)N3)c(C#N)c(-c2cccc(C3(C#N)CCC3)c2F)c1,MRVIPYZPZDGGJZ-UHFFFAOYSA-N
rxn:5:196798:227509:223456,Cc1cncc(-c2cc(-c3cnc(F)c(OC(C)C)c3)cc(-c3ccc(=O)[nH]n3)c2)c1,ODLDPXLGFYNNHW-UHFFFAOYSA-N
rxn:5:198197:223456:228254,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)c[n+]([O-])c2)c(C)c1F,HQCSDRSJUFLMIK-UHFFFAOYSA-N
rxn:5:198672:223456:227971,CC(C)(C)c1ccncc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,RNQOCJYIWYRSHO-UHFFFAOYSA-N
rxn:5:182502:223456:228447,Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C(F)F)c1F,PBHBNRSZWOTLPE-UHFFFAOYSA-N
rxn:5:197425:223086:223456,COc1cc(-c2cc3[nH]ncc3cc2C(F)(F)F)cc2ccc(-c3ccc(=O)[nH]n3)nc12,FZESUYKXWPCTJC-UHFFFAOYSA-N
rxn:5:195465:223324:226710,Cc1c(-c2cc(C)c3cn[nH]c3c2)ccc(C#N)c1-c1ccc(F)c([Si](C)(C)C)c1F,JPPBCFWIVPDOIP-UHFFFAOYSA-N
rxn:5:192955:223456:223328,COc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2cnc3[nH]cc(C)c3c2)c1,KJOFEHNIRASWJD-UHFFFAOYSA-N
rxn:5:195300:223324:227997,COc1cc(-c2cc(C)c3cn[nH]c3c2)ncc1-c1cc(C2CC2)ccc1F,IAEVNRJWCYBNDZ-UHFFFAOYSA-N
rxn:5:198669:228540:223456,O=c1ccc(-c2cc(-c3cccc4c3COC4)c3cccnc3c2)n[nH]1,IQZZPVDFHQPSIX-UHFFFAOYSA-N
rxn:5:180232:223456:226137,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cc(C2CC2)cnc1C(C)C,RGPXRJVJSGBCAW-UHFFFAOYSA-N
rxn:5:198655:223456:228984,Cc1ccc(C)c(-c2ccc3c(-c4ccc(=O)[nH]n4)ccnc3c2)c1,INHBQSKGZZAVAT-UHFFFAOYSA-N
rxn:5:183190:226657:223456,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)ccc1-c1ncon1,JBQOQNVKNXIMBX-UHFFFAOYSA-N
rxn:5:197761:223456:227627,CC(C)c1ccc(-c2ccc(=O)[nH]n2)c2cnc(-c3cnc(-c4ccoc4)nc3)cc12,ZKVAHTLCWFZDKA-UHFFFAOYSA-N
rxn:5:199092:223456:227588,COc1cc(F)cc(OC)c1-c1ccnc2c(-c3ccc(=O)[nH]n3)cc(C)cc12,QHOMLVBNWMHDNY-UHFFFAOYSA-N
rxn:5:192955:223456:228648,COc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2cc(C)cc(C)c2F)c1,LWJCBDKTKLGQIU-UHFFFAOYSA-N
rxn:5:195464:226214:226135,COc1ccc2ccc(-c3cc(C)cc(-c4cc(C5CC5)c(C#N)cc4C)c3C#N)cc2n1,APFZQBLFTRVPCF-UHFFFAOYSA-N
rxn:5:189193:228832:223456,Cc1cc(F)c(F)c(-c2ccc([N+](=O)[O-])c(Oc3cccc(-c4ccc(=O)[nH]n4)c3)c2)c1,QSBKZMYLIAHCFW-UHFFFAOYSA-N
rxn:5:198683:223461:226710,Cc1[nH]ncc1-c1cc2c(nc1-c1ccc(F)c([Si](C)(C)C)c1F)C(=O)CC2,KZJIHYDGVZPCLH-UHFFFAOYSA-N
rxn:5:197425:228200:223456,COc1cc(-c2ccnn2C2CCCC2)cc2ccc(-c3ccc(=O)[nH]n3)nc12,CZYBDSUHZCSODY-UHFFFAOYSA-N
rxn:5:194934:228132:227280,C#Cc1nc(-c2cc(C#N)ncc2C(C)C)ccc1-c1cccc(CC#N)c1F,OCCRWHWOCMTXAK-UHFFFAOYSA-N
rxn:5:179396:223456:225460,Cc1ccccc1-c1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(=O)C2CC2)ccn1,KDZSYASEKZVMJQ-UHFFFAOYSA-N
rxn:5:194934:227952:228138,C#Cc1nc(-c2ccc(CC#N)c(F)c2)ccc1-c1cc(C)c(C#N)cc1C,KHCAWWISDGEPTH-UHFFFAOYSA-N
rxn:5:188409:223335:223248,NOCC#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1c(F)ccc2[nH]ccc12,LMJVKVARYFGICK-UHFFFAOYSA-N
rxn:5:197425:227680:223456,COc1cc(-c2cccc3c2OC(F)(F)O3)cc2ccc(-c3ccc(=O)[nH]n3)nc12,CFWPONZZHFWRSE-UHFFFAOYSA-N
rxn:5:197759:228007:223456,CCc1cc2ccc(-c3cc(F)ccc3C3CC3)c(C)c2nc1-c1ccc(=O)[nH]n1,LNVMPTUBMSHXEA-UHFFFAOYSA-N
rxn:5:198323:228007:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc(C)c1-c1cc(F)ccc1C1CC1,NDTXFLZGPILEAR-UHFFFAOYSA-N
rxn:5:196403:228020:223456,O=c1ccc(-c2ccc(-c3cncc(-c4c(F)cccc4C4CC4)c3)cc2)n[nH]1,YDLLMXHZEMPATG-UHFFFAOYSA-N
rxn:5:189035:223315:223456,Cc1ccc2[nH]ncc2c1-c1ccc(Oc2cccc(-c3ccc(=O)[nH]n3)c2)c(C#N)c1,IOXYRRCWGMOADY-UHFFFAOYSA-N
rxn:5:197425:223133:223456,COc1cc(-c2ccccc2N2CCNCC2)cc2ccc(-c3ccc(=O)[nH]n3)nc12,BKGFIGDEXLQHSZ-UHFFFAOYSA-N
rxn:5:182892:223456:223367,O=c1ccc(-c2ccc3c(c2)CCC3c2cnc3[nH]ccc3c2F)n[nH]1,ZSROMQQONYQVDH-UHFFFAOYSA-N
rxn:5:178616:225836:227355,CCOc1ccc(C)c(F)c1-c1oc(C(=O)OC)cc1-c1cnc(-c2ccccc2F)nc1,QRZIDLVIRVSLBH-UHFFFAOYSA-N
rxn:5:197425:222994:223456,COc1cc(-c2cccc(N3CCC(O)CC3)c2)cc2ccc(-c3ccc(=O)[nH]n3)nc12,XLTMTMFIQZDEQO-UHFFFAOYSA-N
rxn:5:188409:228504:223248,NOCC#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cccc2c1CCC2,JVWSNQIPURFQQP-UHFFFAOYSA-N
rxn:5:196417:229048:223456,O=c1ccc(-c2cccc(-c3ccc(-c4cnn5c4CCC5)cn3)c2)n[nH]1,YHNKEOXGNLBUKV-UHFFFAOYSA-N
rxn:5:180880:227671:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2c(C)cccc2C(F)(F)F)c1,DPKDWRRELIAAGU-UHFFFAOYSA-N
rxn:5:197425:228062:223456,COc1cc(-c2cncc3c2CCCO3)cc2ccc(-c3ccc(=O)[nH]n3)nc12,LNRJMJJWOVRHRZ-UHFFFAOYSA-N
rxn:5:195460:223456:227442,Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cncc(-c3ccoc3)c2)c1C#N,XWAFGHHOAKXITG-UHFFFAOYSA-N
rxn:5:188409:226434:223456,NOCC#Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)cc(-n2cccc2)c1,OKNUGWKTSVZEAW-UHFFFAOYSA-N
rxn:5:196788:228612:223459,COc1cccc(-c2cnc(-c3cccc(-c4[nH]ncc4C)c3)cc2C)c1C,QMLKXDGGUZYRLA-UHFFFAOYSA-N
rxn:5:176998:223248:226601,CC(C)Oc1ccc(F)c(F)c1-c1c(OCC2CC2)cccc1-c1cnc2[nH]c(=O)ccc2c1,RMJZLMAFCFSFHO-UHFFFAOYSA-N
rxn:5:194934:227107:226764,C#Cc1nc(-c2ccc(F)c(C(=O)OC)c2F)ccc1-c1cc(C)cc(C2CC2)c1F,ROIAWQLYECYRAL-UHFFFAOYSA-N
rxn:5:183190:227073:223456,COc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)cc(C2CC2)c1,MFHHCQJFPLBIHP-UHFFFAOYSA-N
rxn:5:196356:223456:228071,O=c1ccc(-c2ccnc(-c3ccc(-c4cccc5c4OCCO5)cc3)c2)n[nH]1,VGHBHEDLGHQYNV-UHFFFAOYSA-N
rxn:5:182222:223456:228133,COc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1ccc(F)c(CC#N)c1,LJTYROLLMIIBAM-UHFFFAOYSA-N
rxn:5:199128:225595:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(F)c(CN4CCCC4)c3)c2n1,XMQVCQQDLAWKPX-UHFFFAOYSA-N
rxn:5:199092:226469:223149,CCOc1cc2cn[nH]c2cc1-c1ccnc2c(-c3ccc4c(c3)N(C)C(=O)CO4)cc(C)cc12,CDHXQIWLGODYCZ-UHFFFAOYSA-N
rxn:5:196340:226029:223456,CCOc1c(F)c(F)c(-c2c(-c3ccc(-c4ccc(=O)[nH]n4)cc3)noc2C)c(F)c1F,UIYNGIKDSXDBQB-UHFFFAOYSA-N
rxn:4:217536:227480,CCCOc1nccc(-c2cn(CC)c3c(Cl)ncnc23)c1Cl,FNJARERTVBDLJZ-UHFFFAOYSA-N
rxn:4:218227:226148,C[Si](C)(C)C#Cc1cccc(-c2ccc3c(Cl)ncnc3n2)c1,MKJZLZFDJDCCJB-UHFFFAOYSA-N
rxn:4:217430:227115,COc1ncnc2c(-c3cc(C)c(C4CC4)cc3F)c[nH]c12,NYNPVJUWIFRRCS-UHFFFAOYSA-N
rxn:4:210027:223921,CN(C(=O)c1ccc(-c2ccc3c(Cl)c(C#N)cnc3c2)c(Cl)c1)c1ccccc1,JROYQSHDPSJARU-UHFFFAOYSA-N
rxn:4:219804:225091,CCCCOc1c(OC)ccc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)c1F,RHXHHWZJXNAXMG-UHFFFAOYSA-N
rxn:4:218164:229150,N#Cc1ncc(-c2c[nH]c3c(Cl)ncnc23)cn1,LHTRDQIORLWMFP-UHFFFAOYSA-N
rxn:4:190672:226336,COC(=O)C(=O)c1c[nH]c2ccc(C)c(-c3cc(C#N)c(C4CC4)cc3Cl)c12,TZUMTBWIZRPHLG-UHFFFAOYSA-N
rxn:4:211349:223711,Clc1ncnc2c(-c3ccc(-c4ccccc4-c4ccccc4)cc3)coc12,NLMWGMPXEXYWLG-UHFFFAOYSA-N
rxn:4:220570:227254,CCCOc1ccc(-c2nc([N+](=O)[O-])n(C)n2)cc1Cl,UEBUQDOBCFLWCZ-UHFFFAOYSA-N
rxn:4:219798:227501,O=[N+]([O-])C=Cc1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)cc1,QLRZJGFPZHHFDY-UHFFFAOYSA-N
rxn:4:220570:223921,CN(C(=O)c1ccc(-c2nc([N+](=O)[O-])n(C)n2)c(Cl)c1)c1ccccc1,OICVCJGSHKZBLE-UHFFFAOYSA-N
rxn:4:191633:229173,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(F)nc2F)c1F,RTVKDEQLAIIDCO-UHFFFAOYSA-N
rxn:4:178282:223218,Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc2c(c1C)NCCO2,KYHIAYZVBQLRIH-UHFFFAOYSA-N
rxn:4:218450:225811,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(C2(C(F)(F)F)CC2)cc1,PFBHFYDHYQLHCR-UHFFFAOYSA-N
rxn:4:220570:228004,Cn1nc(-c2ccc(C3CC3)c(Cl)c2)nc1[N+](=O)[O-],PPAHRDLVHVPBPV-UHFFFAOYSA-N
rxn:4:217918:229150,N#Cc1ncc(-c2ncnc(Cl)n2)cn1,SCRWUTABAPNEMC-UHFFFAOYSA-N
rxn:4:217412:227031,N#Cc1nc(Cl)c2cc(-c3ccc(C4CC4)cc3C#N)ccc2n1,PNXIUQWIIFFLNX-UHFFFAOYSA-N
rxn:4:205123:226336,COc1cncc(-c2cc(C#N)c(C3CC3)cc2Cl)c1C#N,QGYJUDFIEXAWDT-UHFFFAOYSA-N
rxn:4:214963:227578,CCOC(=O)c1cnc2c(-c3cc(Cl)c(OC)cc3OC)cnn2c1Cl,OKKVCEGKDYBQGD-UHFFFAOYSA-N
rxn:4:218007:223730,Cc1ccc(C(C)C)c(OCc2ccc(-c3cccc4[nH]nnc34)cc2)c1,VZWXAEBIQDIVMM-UHFFFAOYSA-N
rxn:4:218141:225311,FC(F)(F)c1cc(-c2cc(Cl)[nH]c3cnnc2-3)c(Cl)cc1C1CC1,IXJYGECPOWNQCH-UHFFFAOYSA-N
rxn:4:185770:226221,Cc1c(Cl)c(-c2ccc(OCCON)c(Cl)c2)cc2cccnc12,PQGZSCMNCJKRRB-UHFFFAOYSA-N
rxn:4:208049:228008,N#Cc1cc(Cl)c(-c2cc(Cl)cc(C3CC3)c2)cn1,UFLDYCPIUZEHGQ-UHFFFAOYSA-N
rxn:4:217296:227922,CCc1cc(OC)ccc1-c1cc(Cl)c2c(C#N)n[nH]c2c1,OOIQSOMFOZJCLI-UHFFFAOYSA-N
rxn:4:184648:227112,CCOC(=O)Cc1ccc(-c2cc(Cl)c(C3CC3)cc2C)c(C#N)c1C,ARNUVFSVVCGHLK-UHFFFAOYSA-N
rxn:4:180265:227441,COc1ccc(-c2cnc(C3CCC3)c(Cl)c2)c(F)c1[Si](C)(C)C,VQBNUDVSZAAZHU-UHFFFAOYSA-N
rxn:4:216391:225387,N#Cc1ncc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2F)c(Cl)n1,VXYVGLREVXWNQU-UHFFFAOYSA-N
rxn:4:216372:224675,N#Cc1ccc(-c2ncc(-c3nc([N+](=O)[O-])c[nH]3)cc2Cl)cc1,UKTIUOKKGUQSRP-UHFFFAOYSA-N
rxn:4:191762:224305,COc1nc(C(F)F)ccc1-c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1F,RIIPZXAJZUNDRE-UHFFFAOYSA-N
rxn:4:191365:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2ccc(F)c(CC#N)c2F)c1,NONRBPTZRPWMEX-UHFFFAOYSA-N
rxn:4:179402:226340,COC(=O)c1cc(-c2cc(C#N)cc(C3CC3)c2Cl)cc(C)c1Cl,PAJCYCDPJMTXRL-UHFFFAOYSA-N
rxn:4:221007:229150,N#Cc1ncc(-c2cnc(Cl)c3ncnn23)cn1,NHWMFLGZVIKGGP-UHFFFAOYSA-N
rxn:4:201216:227101,COCCOc1cnc(-c2cc(C)c(C3CC3)cc2Cl)cn1,JRXYDLPSFGQFGF-UHFFFAOYSA-N
rxn:4:191835:228952,COc1c(-c2ccc(F)c(Cl)c2F)cc(F)c(F)c1[N+](=O)[O-],MPXQJJWIIQWBFB-UHFFFAOYSA-N
rxn:3:40071:2946:85795,CCn1cncc1-c1cn(-c2cccc(C(=O)NC(c3cccc(C4CC4)c3)C(C)C)c2)nn1,KMDOPSGFQXSJPR-UHFFFAOYSA-N
rxn:3:59820:2758:116324,CCOc1cccc([C@@H](NC(=O)c2cc(-n3cc(CC(F)F)nn3)cc(C(F)(F)F)c2)C2CC2)c1,SGMONNCEDUMWLA-QFIPXVFZSA-N
rxn:3:50803:8781:130736,C=CCc1cn(-c2ccc(C(=O)NCC(C)c3ccccc3OCC)cc2)nn1,HJDREQPSQPLYBJ-UHFFFAOYSA-N
rxn:3:50803:3846:69942,COc1ccc(CC(NC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)C2CCCC2)cc1C,BKSUWKIECOJKKR-UHFFFAOYSA-N
rxn:3:60338:38892:116076,Cc1ccc(C)c2c1C(C)CC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ccc(F)cc3F)nn2)c1,HJDMGVGJEYHHBM-UHFFFAOYSA-N
rxn:3:41101:12104:157940,CCc1cn(CC=Cc2cccc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)c2OC)nn1,GDNVZRDJUCXSJD-UHFFFAOYSA-N
rxn:3:50803:23186:137511,CC(C)c1ccc2oc(CCNC(=O)c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)cc2c1,ODORFMXHUCGGAM-REWPJTCUSA-N
rxn:3:50803:8716:120845,CC(NC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1)c1coc2ccccc12,NJLUNESAROAKRM-UHFFFAOYSA-N
rxn:3:50803:8716:171133,Cc1cc(C)c(C)c(-c2ccccc2NC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)c1C,JCALOGUPRKXWCA-UHFFFAOYSA-N
rxn:3:60638:23186:116896,Cc1cc2c(cc1CC(C)CNC(=O)c1ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc1C)OCCO2,FGBLWLLDXAHAMG-JNPFFFAESA-N
rxn:3:60638:11968:138822,Cc1cc(-n2cc(CC3CC3)nn2)ccc1C(=O)NCCc1occ2ccccc12,OPGDFNTYCIPKOI-UHFFFAOYSA-N
rxn:3:50803:11968:66845,Cc1ccc(NC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)c(C(C)c2ccccc2)c1,SJAAKKQTTLAKNU-UHFFFAOYSA-N
rxn:3:59820:12104:70109,CCc1cn(-c2cc(C(=O)Nc3cccc4c3CCC43CC3)cc(C(F)(F)F)c2)nn1,UHQUUINXIIFFSM-UHFFFAOYSA-N
rxn:3:50803:390:68801,Cc1cc(-c2cn(-c3ccc(C(=O)NC[Si](C)(C)c4ccccc4)cc3)nn2)cnc1C,MRUQWOIMKHBRQC-UHFFFAOYSA-N
rxn:3:60582:38272:115838,C=CC[C@H](C(=O)NC1CC(C)(C)c2ccccc21)n1cc(-c2cc(F)c(F)c(F)c2)nn1,QTJHSZPULCLCDP-VGAJERRHSA-N
rxn:3:60338:2758:89714,CC(C)c1ccccc1OC(C)C(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1,FKTWQEKFQWJWRA-UHFFFAOYSA-N
rxn:3:56439:7626:77270,CC(C)(CNC(=O)Cc1ccc(F)cc1C1CC1Cn1cc(-c2cc(C#N)ccc2F)nn1)C1CCCCCC1,DAZXDMNKXLAJLI-UHFFFAOYSA-N
rxn:3:50803:808:140800,COc1ccc(C2C(CNC(=O)c3ccc(-n4cc(CCCF)nn4)cc3)C2(F)F)c(OC)c1,LITXPEIPJVMOGD-UHFFFAOYSA-N
rxn:3:59820:12104:126147,CCOc1ccc(C2(NC(=O)c3cc(-n4cc(CC)nn4)cc(C(F)(F)F)c3)CCC2)cc1,ZHQZYMCQXQGADB-UHFFFAOYSA-N
rxn:3:49485:7626:71253,N#Cc1ccc(F)c(-c2cn(C3CC(C(=O)NC4(C5(c6ccccc6)CC5)CC4)C3)nn2)c1,VBJKBURFGCUIFB-UHFFFAOYSA-N
rxn:3:47746:12104:133456,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)Nc4cccc(COCc5ccco5)c4)cn(C4CC4)c3c2F)nn1,WDZCPUBPGOSOFI-UHFFFAOYSA-N
rxn:3:50803:32416:93192,CC1(C#N)CC(c2cn(-c3ccc(C(=O)NC4(c5ccc6c(c5)CCO6)CC4)cc3)nn2)C1,QMZALWDXDUOZNV-UHFFFAOYSA-N
rxn:3:50803:23206:134615,Cc1cccc(C2CC2CNC(=O)c2ccc(-n3cc(-c4ncn(C)n4)nn3)cc2)c1C,GYAATPRVSQBCJC-UHFFFAOYSA-N
rxn:3:60338:709:71819,CC=Cc1cn(-c2cc(C(=O)NC(CC3CC3)c3ccc4c(c3)COC4)ccc2C(F)(F)F)nn1,XKUHTWBZAUKIMS-UHFFFAOYSA-N
rxn:3:60340:2758:114199,Cc1cc(C(=O)NCC2CC2(C)c2ccco2)ccc1-n1cc(CC(F)F)nn1,QIMSAAVJBNNJDO-UHFFFAOYSA-N
rxn:3:50803:24137:148762,COc1ccccc1-c1cccc(CNC(=O)c2ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc2)c1C,ZKZXVSDSVUBXIO-RPBOFIJWSA-N
rxn:3:60338:8781:133796,C=CCc1cn(-c2cc(C(=O)NCC3(CC4CCCC4)CCC3)ccc2C(F)(F)F)nn1,NZNNKFDMQDNSBY-UHFFFAOYSA-N
rxn:3:50803:3846:118450,O=C(NC1(COc2cccc3c2CCC3)CC1)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,RCKOKUVYYSSQAQ-UHFFFAOYSA-N
rxn:3:59823:6155:132460,COc1cc(C)c(C(C)(C)CCNC(=O)c2ccc(-n3cc(-c4nnn(C)n4)nn3)c(C(F)(F)F)c2)c(C)c1C,MOPJGBVPYOPWBO-UHFFFAOYSA-N
rxn:3:59818:8716:107515,CC(C)C[C@@H](NC(=O)c1cc(-n2cc(C3CC3(F)F)nn2)ccc1F)c1ccoc1,YTHIVURUGPMTCO-UHUGOGIASA-N
rxn:3:60338:39496:98582,CC(Cc1cccc2c1CCOC2)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,LEWQLIQGMBKIKN-UHFFFAOYSA-N
rxn:3:43458:28655:89511,CCOCC(C(=O)NC1(C2CC2)CC1)n1cc(-c2cc(C(F)F)ccc2F)nn1,RMBYDUSOPUOYMF-UHFFFAOYSA-N
rxn:3:50803:18720:74225,Cc1ccc([C@H](C)NC(=O)c2ccc(-n3cc(-c4ncc(F)c(C)c4F)nn3)cc2)cc1C,IEVMFEMYONMFOE-KRWDZBQOSA-N
rxn:3:47746:12104:138084,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)Nc4cccc(C(C)OCC5CCCCO5)c4)cn(C4CC4)c3c2F)nn1,AZGKIRUVFZSPNE-UHFFFAOYSA-N
rxn:4:190655:226336,CCOC(=O)c1cnc2c(-c3cc(C#N)c(C4CC4)cc3Cl)ccc(F)c2c1Cl,XYUDVXPSTCNQEB-UHFFFAOYSA-N
rxn:4:195174:226600,CCOc1c(F)c(C)cc(-c2c(F)ccc([N+](=O)[O-])c2Cl)c1F,MTSNKLPNOKBCRC-UHFFFAOYSA-N
rxn:4:205127:226023,COC(=O)c1cnc(-c2ccc(Cl)c(OCC(F)F)c2F)c(Cl)n1,SBVDLSVHRDLSJG-UHFFFAOYSA-N
rxn:4:211349:229151,N#Cc1cnc(-c2coc3c(Cl)ncnc23)cn1,RBMNVHNPSAIMDH-UHFFFAOYSA-N
rxn:4:210207:226548,COC(=O)Cc1ccc(-c2cc(OC)c3c(Cl)[nH]nc3c2)c(Cl)c1,FGZGPMVUOMQGRQ-UHFFFAOYSA-N
rxn:4:218003:226294,COc1cc(OC(C)C)ccc1-c1c[nH]c2cncnc12,OHWPMIHCUPFIFK-UHFFFAOYSA-N
rxn:4:191633:229182,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cc(F)cnc2Cl)c1F,IPDZEWDPVAXRPH-UHFFFAOYSA-N
rxn:4:181848:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cccc([Si](C)(C)C)c1Cl,BVOSAPVMKPYIKS-UHFFFAOYSA-N
rxn:4:182019:228258,COc1c(F)ccc(C)c1-c1ccc(C2CC(=O)CC(=O)C2)cc1,XIAIZRNHGQVBIO-UHFFFAOYSA-N
rxn:4:211493:222407,CCNC(=O)Nc1ccc(-c2ncc(Cl)c3cc[nH]c23)cc1,MBJBMBVCMBJVBI-UHFFFAOYSA-N
rxn:4:196872:228716,Cc1cc(-c2cc(Cl)ccc2N2CCOCC2)cnc1C#N,CIJFOUNOVGPABL-UHFFFAOYSA-N
rxn:4:217622:228216,Clc1c(-c2cn(C3CC3)c3ncnc(Cl)c23)cncc1C1CC1,WHMCRGLCICIHGZ-UHFFFAOYSA-N
rxn:4:218003:226190,Fc1cc(C2CCCC2)ccc1-c1c[nH]c2cncnc12,DENOCOCMPIIGRD-UHFFFAOYSA-N
rxn:4:204441:222400,CCCCn1c(C)nc2cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)c(F)cc21,AGXAEWLVYMBXKF-UHFFFAOYSA-N
rxn:4:178633:222400,O=C(Nc1nnn[nH]1)c1ccc(-c2c(Cl)cccc2OC(F)F)cc1,XJUBJWFWGNBTIW-UHFFFAOYSA-N
rxn:4:207317:226336,CCc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c2[nH]cc(C#N)c12,BKJSBMHHASFQEN-UHFFFAOYSA-N
rxn:4:178282:226206,COc1cc2c(-c3c(C)cc(OCC4(C)COC4)cc3C)cccc2cn1,OPGBIYKVPOWVED-UHFFFAOYSA-N
rxn:4:211535:225941,FC(F)(F)c1cc(-c2cc(Cl)c3cncn3c2)cnc1C1CC1,SEOUNAVGNZATBK-UHFFFAOYSA-N
rxn:4:192557:225311,O=C([O-])C1(c2cc(-c3cc(C(F)(F)F)c(C4CC4)cc3Cl)ccn2)CCC1,RTURLUVOQJAPMA-UHFFFAOYSA-M
rxn:4:211725:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(C)ccc2nonc12,YBMNJBXDRAARLZ-UHFFFAOYSA-N
rxn:4:209952:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc2[nH]cc(C#N)c2cc1F,WHZGCQMRJQFJHH-UHFFFAOYSA-N
rxn:4:202829:226023,CCOC(=O)c1nc(-c2ccc(Cl)c(OCC(F)F)c2F)no1,ZHRAPZABRVEBPK-UHFFFAOYSA-N
rxn:4:195780:226340,COc1cncc(-c2cc(C#N)cc(C3CC3)c2Cl)c1C,WKLFUMNARSHQBZ-UHFFFAOYSA-N
rxn:4:181332:225122,CC(F)(F)c1ccc(Cl)cc1-c1cncc(O[Si](C)(C)C(C)(C)C)c1,COFDZQPOGSUNMN-UHFFFAOYSA-N
rxn:4:191272:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cccc(C(=O)C#N)c2)c1F,KAVIQSPRJPFYHB-UHFFFAOYSA-N
rxn:4:217312:227571,CCOc1cc(F)c(-c2n[nH]c3c([N+](=O)[O-])cccc23)cc1Cl,LKRKETUPWHWUBK-UHFFFAOYSA-N
rxn:4:198958:226043,COc1c(F)cc(Cl)c(-c2c(Cl)c(F)cc3c(=O)oc(C)nc23)c1[N+](=O)[O-],BYXZSAXXYOFQNU-UHFFFAOYSA-N
rxn:4:183073:226340,N#Cc1cc(-c2ccc3c(c2F)CCCC3=O)c(Cl)c(C2CC2)c1,JAAOREQKJZEPEX-UHFFFAOYSA-N
rxn:4:220843:225714,CCOCCOc1ccc(-c2cnc3c([N+](=O)[O-])cnn3c2)cc1Cl,VZEDAOQJABPSRE-UHFFFAOYSA-N
rxn:4:217475:223910,COc1ccc(COc2cccc(-c3c(C)cc([N+](=O)[O-])c4nonc34)c2Cl)cc1,AQZJGZVVIRHAEM-UHFFFAOYSA-N
rxn:4:208447:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cnc(Cl)c([N+](=O)[O-])c1C,VXYRIFUHVMIPCZ-UHFFFAOYSA-N
rxn:4:179473:226043,COc1c(F)cc(Cl)c(-c2cc(F)c(C(=O)C3CC3)cc2F)c1[N+](=O)[O-],BZDXMAKZCDITJB-UHFFFAOYSA-N
rxn:4:217536:225058,CCn1cc(-c2cnc(-c3ccc(C)cc3)c(Cl)c2)c2ncnc(Cl)c21,VJWJEOVYKUNKHF-UHFFFAOYSA-N
rxn:4:221068:227077,CCC(C)c1ccc(-c2cnc3c(N)[nH]cnc2-3)c(F)c1,OTYZTUONAYPPGY-UHFFFAOYSA-N
rxn:3:60338:39496:106879,O=C(Nc1cccc2c1CCC1(CC1)C2)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,VMKHVVVXVQCMIY-UHFFFAOYSA-N
rxn:3:60338:39269:129585,Cc1ccccc1COCC(C)(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CCC3)nn2)c1,FZDRPYXZSMXLAS-UHFFFAOYSA-N
rxn:3:50803:6549:105629,Cc1cc2c(cc1C(CNC(=O)c1ccc(-n3cc(CC(C)(C)C#N)nn3)cc1)CC(C)C)OCCO2,ZVKMBRFRCJQQJZ-UHFFFAOYSA-N
rxn:3:50803:3279:93624,Cc1oc2ccc(CCNC(=O)c3ccc(-n4cc(C(C)(C)C#N)nn4)cc3)cc2c1C,BJVJCONEAVCDNT-UHFFFAOYSA-N
rxn:3:47746:12104:97595,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NC4CCCC4Cc4cccc(OC)c4)cn(C4CC4)c3c2F)nn1,LIBQUXHRXQINBS-UHFFFAOYSA-N
rxn:3:44924:12104:157940,CCc1cn(CCC#Cc2ccc(F)c(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)c2F)nn1,RSRNACAUWRAOMU-UHFFFAOYSA-N
rxn:3:50803:2758:105272,Cc1ccc(C(CC(C)(C)C)NC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)o1,FPGQYVLWSNBWAV-UHFFFAOYSA-N
rxn:3:60638:23186:117104,Cc1ccc2c(CCNC(=O)c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3C)coc2c1,JZMLWCGOKQHNDU-AVRDEDQJSA-N
rxn:3:59820:12104:155373,CCc1cn(-c2cc(C(=O)NCCC3COc4ccc5ccccc5c43)cc(C(F)(F)F)c2)nn1,YUQWNNIKKLGNMZ-UHFFFAOYSA-N
rxn:3:59820:12104:119099,CCOc1ccc(C)cc1C(NC(=O)c1cc(-n2cc(CC)nn2)cc(C(F)(F)F)c1)c1ccco1,RLMNARWTJYCURC-UHFFFAOYSA-N
rxn:3:50803:11968:104361,O=C(NCC1CC1Cc1ccccc1)c1ccc(-n2cc(CC3CC3)nn2)cc1,RXFDSYVTANJBRU-UHFFFAOYSA-N
rxn:3:59820:12104:130546,CCc1cn(-c2cc(C(=O)NCCC3(c4ccco4)COC3)cc(C(F)(F)F)c2)nn1,USQNNFWPLGMGHG-UHFFFAOYSA-N
rxn:3:49156:38333:103368,COCC(C(=O)NC(c1ccc(C)c(OC)c1)C(C)(C)C)n1cc(-c2cccc(F)c2)nn1,RAQNLDAQQBIBGS-UHFFFAOYSA-N
rxn:3:50803:6998:122019,CCc1ncnc(-c2cn(-c3ccc(C(=O)NCC(F)(F)c4ccc(C)cc4C)cc3)nn2)c1F,BTLDDTXANZYKJK-UHFFFAOYSA-N
rxn:3:60340:32384:129710,COc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5ccc(F)nn5)nn4)c(C)c3)CC2)c1,IZKRPBURFZHEKL-UHFFFAOYSA-N
rxn:3:60338:23186:113652,CCc1ccc(C2C(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc([C@H]5C[C@H]5C#N)nn4)c3)C2(F)F)o1,GFWAZBVMUKGJMO-IUDGWUBBSA-N
rxn:3:47746:12104:95160,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NC(CC)Cc4c(C)cc(OC)cc4C)cn(C4CC4)c3c2F)nn1,HFVKOPSRAUBHDQ-UHFFFAOYSA-N
rxn:3:50803:3846:77705,Cc1ccc(C(NC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)c2ccco2)c(C)c1,ZOEYITRDYFOODM-UHFFFAOYSA-N
rxn:3:59969:32195:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)[C@@]12C[C@@H](n3cc(-c4cc(F)cnc4F)nn3)[C@@H]1C2,SMCWMJANBWASIG-NOXFTYBFSA-N
rxn:3:59820:2946:91016,CCn1cncc1-c1cn(-c2cc(C(=O)NCC3(C)Cc4ccccc43)cc(C(F)(F)F)c2)nn1,CNPAVIGRKYWNQK-UHFFFAOYSA-N
rxn:3:50803:23186:85217,COc1cc(C(C)C)ccc1C(C)(C)C(C)NC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1,SZTSHHPSLUHQRS-BUQVANKGSA-N
rxn:3:50803:6549:101781,CCC(C)[C@@H](NC(=O)c1ccc(-n2cc(CC(C)(C)C#N)nn2)cc1)c1ccc(OC)c(C)c1,FCVUMJDRSVQDBC-IXXGTQFESA-N
rxn:3:60638:32379:99699,Cc1cc(-n2cc(-c3cncc(C)c3F)nn2)ccc1C(=O)NCC1(c2ccccc2)CC1F,BRRWATRBEVIVST-UHFFFAOYSA-N
rxn:3:50803:39087:132901,O=C(NCCC1CC1Cc1ccccc1)c1ccc(-n2cc(C3CC3)nn2)cc1,UIHMBXCMIGPLHK-UHFFFAOYSA-N
rxn:3:60338:31848:82468,CCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@H]3[C@@H]4CCCC[C@@H]43)nn2)c1)(c1ccc(OC)cc1)C(C)C,NWRXQNZAXKZFIQ-HMVKXNTGSA-N
rxn:3:60340:39101:129710,COc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5cccnn5)nn4)c(C)c3)CC2)c1,WLRQNIDDCOTQBK-UHFFFAOYSA-N
rxn:3:59820:8716:132929,CC(NC(=O)c1cc(-n2cc(C3CC3(F)F)nn2)cc(C(F)(F)F)c1)C1C[C@H]2CC[C@@H]1C2,SNGMTVFWVDAHGG-BGTCJCBDSA-N
rxn:3:60340:39087:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccc(-n2cc(C3CC3)nn2)c(C)c1,VGOCYUZPMJYCMP-UHFFFAOYSA-N
rxn:3:59818:879:110750,CCC(CC)c1cn(-c2ccc(F)c(C(=O)NC(Cc3ccc(C)cc3)C(C)(C)CC)c2)nn1,ZDJIHDIXUYKUTI-UHFFFAOYSA-N
rxn:3:60638:6549:131402,Cc1ccc(C)c(C(C)C(C)CCNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2C)c1,CUXSEBMDWJDMQA-UHFFFAOYSA-N
rxn:3:47746:38932:142033,CONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4cc(C#N)ccn4)nn3)c(F)cc2c1=O,PBTIUCMCECSUSS-UHFFFAOYSA-N
rxn:3:60638:23188:130192,COc1ccc(CC(CC(C)(C)C)NC(=O)c2ccc(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)cc2C)cc1,MGNLUQHVXBJJKU-UHFFFAOYSA-N
rxn:3:60338:12104:121639,CCc1cn(-c2cc(C(=O)NCCC3CC3c3ccc(C)cc3C)ccc2C(F)(F)F)nn1,BZURVOMSCHXVKE-UHFFFAOYSA-N
rxn:3:59820:39087:81533,CC1Cc2cc(C(C)(C)CCNC(=O)c3cc(-n4cc(C5CC5)nn4)cc(C(F)(F)F)c3)ccc2O1,NDFJOWRMCRWEBW-UHFFFAOYSA-N
rxn:3:52717:32416:86060,CC1(C#N)CC(c2cn(CCC3CC3c3ccc(C(=O)NC4(C)CC4c4ccccc4)cc3F)nn2)C1,RQKFPLXIZQEJAD-UHFFFAOYSA-N
rxn:3:60338:23186:123928,N#C[C@@H]1C[C@@H]1c1cn(-c2cc(C(=O)NCC3(CCc4ccccc4)CCCC3)ccc2C(F)(F)F)nn1,WUZHRVAXZFUKPS-VXKWHMMOSA-N
rxn:3:50803:6549:75049,CCc1cc(C(C)(C)C(C)NC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)ccc1OC,WOZPSRMUHITLQX-UHFFFAOYSA-N
rxn:3:50803:6549:91136,COc1ccc(C(C)(CNC(=O)c2ccc(-n3cc(CC(C)(C)C#N)nn3)cc2)C(C)C)c(C)c1C,GYQLRGTYBPOADS-UHFFFAOYSA-N
rxn:4:221026:229150,N#Cc1ncc(-c2cnn3c(Cl)ncnc23)cn1,UIBBABJZIHPUEV-UHFFFAOYSA-N
rxn:4:180092:227797,C[Si](C)(C)C#Cc1cc(Cl)cc(-c2cc(Cl)c(F)cc2[N+](=O)[O-])c1,HIONYMLVXMGOIX-UHFFFAOYSA-N
rxn:4:218166:226148,C[Si](C)(C)C#Cc1cccc(-c2cc3ncnc(Cl)c3[nH]2)c1,KFEPGXKHVFLYAI-UHFFFAOYSA-N
rxn:4:218182:229150,N#Cc1ncc(-c2cc(F)c3cnc(Cl)nn23)cn1,GAZGEYWKTNFXJB-UHFFFAOYSA-N
rxn:4:182242:226340,N#Cc1cc(-c2cccc(C34CC3COC4=O)c2)c(Cl)c(C2CC2)c1,VQGUKNBVINQWOA-UHFFFAOYSA-N
rxn:4:218112:229150,N#Cc1ncc(-c2cccc3nc(Cl)nn23)cn1,SILBNEAMAMPJDC-UHFFFAOYSA-N
rxn:4:191443:224305,C#Cc1cnc(OC)c(-c2ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c2F)c1,JAZFBCPRJNKKTC-UHFFFAOYSA-N
rxn:4:208047:229150,N#Cc1ncc(-c2ccc(C#N)c(Cl)n2)cn1,NNJCKAUGOWGVFM-UHFFFAOYSA-N
rxn:4:202861:227571,CCOc1cc(F)c(-c2cnc([N+](=O)[O-])c(OC(F)(F)F)c2)cc1Cl,BFMQALMWIOCVHO-UHFFFAOYSA-N
rxn:4:196065:226043,COc1c(F)cc(Cl)c(-c2ccn(C3CCC3)c2)c1[N+](=O)[O-],MYWVMXNNLABPJG-UHFFFAOYSA-N
rxn:4:208152:226190,O=[N+]([O-])c1cc(Cl)c(-c2ccc(C3CCCC3)cc2F)cn1,ZFYSBXXPBRNFNV-UHFFFAOYSA-N
rxn:4:220437:228208,N#Cc1n[nH]c2cc(-c3cc(C4CC4)cnc3Cl)cc([N+](=O)[O-])c12,BHGYBIZKALNNER-UHFFFAOYSA-N
rxn:4:210086:223749,COc1ccc(Cn2cnc3cc(-c4cc(Cl)c5ccnc(C#N)c5c4)ccc32)cc1,BPYCDXXSYCWDCA-UHFFFAOYSA-N
rxn:4:216453:227356,CCOc1cc(F)c(C)cc1-c1cc(N=[N+]=[N-])ccc1Cl,QFYLPJLIEAYAGD-UHFFFAOYSA-N
rxn:4:205115:227441,COc1cc(C#N)ncc1-c1cnc(C2CCC2)c(Cl)c1,YNZMMIMJXFBXQA-UHFFFAOYSA-N
rxn:4:218450:226329,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(C2(C#N)CC2)c(F)c1,MCMXUBQJAHAZBF-UHFFFAOYSA-N
rxn:4:218160:227100,Cc1cc(C2CC2)cc(F)c1-c1c(F)ccc2[nH]nnc12,IHAFWXRBQFVITP-UHFFFAOYSA-N
rxn:4:221017:229150,N#Cc1ncc(-c2ncc(Cl)n3ncnc23)cn1,BNGZXBXNFODSSL-UHFFFAOYSA-N
rxn:4:191919:224652,CC(C#N)c1cc(F)ccc1-c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1,DAHJBXIJEPMASV-UHFFFAOYSA-N
rxn:4:197312:226340,COc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c2oc(C)nc2c1,ZFFUETMFQBANOL-UHFFFAOYSA-N
rxn:4:179973:222400,Cc1cc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)ccc1CC1CC1,MVEWFCGZWXRKDC-UHFFFAOYSA-N
rxn:4:215508:226043,COc1c(F)cc(Cl)c(-c2ccc(Cn3cncn3)cc2)c1[N+](=O)[O-],YPLGGKAKNMXXND-UHFFFAOYSA-N
rxn:4:221010:227310,CCC(C)c1ncc(-c2cnc3c(Cl)ncnn23)cc1Cl,AJEHEGOEEFCUEX-UHFFFAOYSA-N
rxn:4:217361:229181,O=[N+]([O-])c1cc(Cl)c2c(-c3ccc(Cl)nc3F)n[nH]c2c1,CTRXCOBGCCROAF-UHFFFAOYSA-N
rxn:4:211770:224078,CC(C)(C)[Si](C)(C)n1ccc2c(-c3ccc4c(Cl)ccnc4n3)cccc21,GXSOLWURDMMMEK-UHFFFAOYSA-N
rxn:4:220296:226043,COc1c(F)cc(Cl)c(-c2ccc(Cc3nnn[nH]3)cc2)c1[N+](=O)[O-],YJZYGCBMGSHUOP-UHFFFAOYSA-N
rxn:4:180356:226340,COc1cc(-c2cc(C#N)cc(C3CC3)c2Cl)ccc1-c1ccccc1C,VACWBLIJQFAZFG-UHFFFAOYSA-N
rxn:4:218439:225645,Cc1ccn(-c2ccc(-c3c(C)[nH]c4c(Cl)ncnc34)c(C)c2)n1,YXURADYFWRQGQQ-UHFFFAOYSA-N
rxn:4:218003:225218,CC1CCCN(c2ncc(-c3c[nH]c4cncnc34)cc2Cl)C1,UKJPHLMZBZCFBO-UHFFFAOYSA-N
rxn:4:198036:226423,CC(C)C12OC(=O)C(=O)N1CCc1ccc(-c3ccc(Cl)c(N4CCCC4)c3)cc12,ISOSAFPVWVWBBO-UHFFFAOYSA-N
rxn:4:194965:227787,N#Cc1cc(F)c(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1Cl,IJFKCGOTTMFXHQ-UHFFFAOYSA-N
rxn:4:218057:224351,FC(F)(F)c1cc(-c2cc(Cl)cc3n[nH]nc23)ccc1C1CCCCO1,SLWRUYLBQPMIMW-UHFFFAOYSA-N
rxn:4:210207:228889,CCc1nc(Cl)ncc1-c1cc(OC)c2c(Cl)[nH]nc2c1,WQAFMVKXUAWMTK-UHFFFAOYSA-N
rxn:4:184410:226337,CCOC(=O)c1cc(C(F)F)cc(C#N)c1-c1cc(C2CC2)cc(C#N)c1Cl,YMHAXWOGOHQWIA-UHFFFAOYSA-N
rxn:4:195614:222401,Cc1cc(Cl)cc([N+](=O)[O-])c1-c1cccc(C(=O)Nc2nnn[nH]2)c1,PPCSHGQIAWNLHL-UHFFFAOYSA-N
rxn:4:187712:223043,CCOC(=O)C(=O)c1c[nH]c2c(F)ccc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)c12,LKTFXRUKVHHLJF-UHFFFAOYSA-N
rxn:4:190737:224256,COc1cc2c(cc1-c1ccc(Cl)c(C(=O)N3CCCCC3C)c1)oc(=O)n2CC1CC1,SJGGMCQMXVEYGQ-UHFFFAOYSA-N
rxn:1:56971:8588,BrCCC1(CCc2cn(-c3cccc(C4CC4CBr)c3)nn2)N=N1,BNFKFZNLUBSDSV-UHFFFAOYSA-N
rxn:1:59615:22261,CC1(C)OB(C(F)=C(Cn2cc(-c3oncc3C3CC3)nn2)c2ccc(Br)cc2)OC1(C)C,YSOOSZQXXIXVDY-UHFFFAOYSA-N
rxn:1:62530:22267,Cc1cc([C@@H](C)n2cc(-c3oncc3C3CCCC3)nn2)ccc1Br,AHZKVXSKGQIWMI-CYBMUJFWSA-N
rxn:1:59847:123,Cc1nc(Cl)c(N)c(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)n1,JIXSEPPKCLABOA-MWLCHTKSSA-N
rxn:1:42187:7332,COc1cc(F)c(Br)cc1C(C)(O)Cc1cn(CC#Cc2cnc(Cl)nc2C)nn1,WCQIIEDPSKFPGR-UHFFFAOYSA-N
rxn:1:60011:38612,N#Cc1cc(Br)cc(-n2cc(CC3(O)CCCC3)nn2)c1,NUDRKMAKYTUMBP-UHFFFAOYSA-N
rxn:1:41570:19043,Oc1ccc(Cn2nccc2-c2cn(CC=Cc3nc(Br)ccc3O)nn2)c(Br)c1,MXSPGGXCNOQHLB-UHFFFAOYSA-N
rxn:1:51538:39247,O=C(Cl)Cn1cc(-c2ccc(N3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4C3=O)cc2)nn1,YPORCJXINVNYOJ-UHFFFAOYSA-N
rxn:1:65609:28850,O=C(O)CC1C(c2ccc(-c3cn(-c4c(Br)cc(Br)cc4Br)nn3)cc2)C1(F)F,YLAJGGWUGRZECW-UHFFFAOYSA-N
rxn:1:59968:36759,CCOc1cccc(F)c1-c1ccc(-c2cn(C3=C(Br)C(=O)OC3)nn2)nc1,MCWHRDUQBCQLMB-UHFFFAOYSA-N
rxn:1:59878:13971,CCC(CN)c1cn(Cc2c(Br)cccc2Br)nn1,WUSYZXRAELKEBA-UHFFFAOYSA-N
rxn:1:60059:23198,O=CCC(c1cn(-c2c(F)cc(Cl)cc2Br)nn1)C1CC1,IEZVCYOOCHCNLP-UHFFFAOYSA-N
rxn:1:60111:1345,CNC1(C(=O)c2cn(I)nn2)CCC1,VFCMBKMRZSUBGS-UHFFFAOYSA-N
rxn:1:49163:2068,NC1(C(=O)c2cn(-c3cc(CCl)cnc3Cl)nn2)CCCC1,JNQMDQOQANRYDJ-UHFFFAOYSA-N
rxn:1:62319:586,OB(O)c1cn(-c2cc(F)cnc2Br)nn1,SHBDCSCIRLGMLE-UHFFFAOYSA-N
rxn:1:45259:31896,Oc1ccc(Cl)nc1C#CCCn1cc(-c2ccncc2I)nn1,GNAPEKKGPXGALW-UHFFFAOYSA-N
rxn:1:60332:19829,CCc1nc(-n2cc(-c3cc(C)nn3Cc3cccc(I)c3)nn2)n[nH]1,NAMQGHIKTLMSSU-UHFFFAOYSA-N
rxn:1:62688:708,CC(c1cn(-c2cc(I)cc(I)c2I)nn1)N(C(=O)CCl)c1ccccc1,JBBPRNSCSKRFNH-UHFFFAOYSA-N
rxn:1:60111:18725,Cc1cnc(-c2cn(I)nn2)cc1Br,JETZHEGBXGBDAI-UHFFFAOYSA-N
rxn:1:62588:37471,COc1cccc(F)c1-c1ccc(-c2cn(C3CCCC3I)nn2)nc1,HOTVFIBABXCAJT-UHFFFAOYSA-N
rxn:1:49861:2068,NC1(C(=O)c2cn(CC3C(c4cccc(O)c4Br)C3(F)F)nn2)CCCC1,VKQUYOUDDOWSMN-UHFFFAOYSA-N
rxn:1:41718:30391,O=C(O)Cn1cc(-c2cn(-c3cc(Br)ccc3I)nn2)cn1,FBBKAWKFRPPZDI-UHFFFAOYSA-N
rxn:1:60111:5963,O=c1ccc(OCc2cn(I)nn2)n[nH]1,CZPDLJSEWGIHMP-UHFFFAOYSA-N
rxn:1:55461:23101,CC1(C)CNCC1c1cn(CC2CC2c2cc(Cl)ncc2Br)nn1,MAULKUFAOXGKRY-UHFFFAOYSA-N
rxn:1:53063:31526,Ic1cc(I)cc(-c2cn(CC3CCCNC3)nn2)c1,OGZVMKAPUBKSQQ-UHFFFAOYSA-N
rxn:1:42427:3248,O=C(O)c1cccc(C#CCn2cc(-c3c(Br)cncc3Br)nn2)c1,RYZFIGLSCHQEST-UHFFFAOYSA-N
rxn:1:55651:7341,O=Cc1cnc(Cl)cc1-n1cc(-c2ccc(Br)nc2O)nn1,CHBGJQLVKIUEQM-UHFFFAOYSA-N
rxn:1:60104:31526,Ic1cc(I)cc(-c2cn(-c3ncc[nH]3)nn2)c1,GJIMOPGMHUELJZ-UHFFFAOYSA-N
rxn:1:42378:3434,CN1CC(=O)OB(c2cn(CC#Cc3c(Cl)cc(F)cc3Cl)nn2)OC(=O)C1,PUIRMQQXWGOLTJ-UHFFFAOYSA-N
rxn:1:60111:29097,CC1(C)OB(C(F)=C(c2ccccc2)c2cn(I)nn2)OC1(C)C,ZGFDPWUZPRRJQX-UHFFFAOYSA-N
rxn:1:42315:1400,OC1(c2cn(CC#Cc3c(Cl)ccnc3Cl)nn2)CCC2(CC2)CC1,ZCCJDSFHAAOPAY-UHFFFAOYSA-N
rxn:1:60057:5582,Fc1cncc(Cl)c1Cn1cc(C2(Oc3cccc(I)c3)CCCC2)nn1,FCZSLNZHHDUVBQ-UHFFFAOYSA-N
rxn:1:52139:5582,Nc1cccc(C2CC2CCn2cc(C3(Oc4cccc(I)c4)CCCC3)nn2)c1O,YCHGBIYLYAXHFO-UHFFFAOYSA-N
rxn:1:62054:8693,C[Si](C)(CCCI)c1cn(C(=O)c2nn[nH]c2Cl)nn1,BSIAZQXKXOMAFG-UHFFFAOYSA-N
rxn:1:62688:32445,Clc1cn(-c2cn(-c3cc(I)cc(I)c3I)nn2)nc1Cl,RZSLBJGQBVDMCJ-UHFFFAOYSA-N
rxn:1:49321:24238,Brc1ccc(I)c(-c2cn([C@@H]3COC[C@H]3N3CCCC3)nn2)c1,BKHPTMOYUYTAHW-HZPDHXFCSA-N
rxn:1:50418:2879,Nc1cc(Cl)c(C2C(Cn3cc(-c4ccc(Cl)cc4O)nn3)C2(F)F)c(Cl)c1,YULABIDHDPQVGR-UHFFFAOYSA-N
rxn:1:60036:9265,O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1cccc(-c2cn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)nn2)c1,OSPWEYBXPZBXFR-UHFFFAOYSA-N
rxn:1:59609:3659,CC1(c2cn(CC(=C(F)B3OC(C)(C)C(C)(C)O3)c3ccc(Cl)cc3)nn2)CCNC1,SSKBWVPAELNKGS-UHFFFAOYSA-N
rxn:1:40038:22681,Cc1nn(-c2cncc(-c3cn(CCCB4OC(C)(C)C(C)(C)O4)nn3)c2)c(I)c1I,QDWSHWMHYAWUSS-UHFFFAOYSA-N
rxn:1:47483:34293,CCC(C)(NC(=O)c1cc(Br)cc(I)c1)c1cn(CC(O)C(O)c2cc(Cl)c(N)cc2Cl)nn1,OVMJUCHECOFKLL-UHFFFAOYSA-N
rxn:1:44988:6349,O=C(Cl)OC1(c2cn(CCC#Cc3cc(Cl)c(Cl)cc3[N+](=O)[O-])nn2)CCCC1,JGTVPMWIYJZHGD-UHFFFAOYSA-N
rxn:1:60111:3726,OCCC1(c2cn(I)nn2)CC1,JONNPUOCWZRKER-UHFFFAOYSA-N
rxn:1:60111:23456,Clc1nc2nccnc2nc1-c1cn(I)nn1,NINQIMFXAJDIRL-UHFFFAOYSA-N
rxn:1:54182:18240,Nc1cc(Cl)c(C2C(CCn3cc(Cn4ncc(C5CC5)c4I)nn3)C2(F)F)cc1Cl,YTHRVGGDNVLZAI-UHFFFAOYSA-N
rxn:1:43890:1674,O=C(c1cc[nH]n1)n1cc(-c2ccc(I)o2)nn1,YTXBNHFRGYWUGH-UHFFFAOYSA-N
rxn:1:62688:39661,O=C(CCl)Nc1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cc1,KSPWWWNPIRHFLT-UHFFFAOYSA-N
rxn:1:49422:32513,CNC[C@@H](C)n1cc(Cn2c(Br)nc3c(Br)c(Br)c(Br)c(Br)c32)nn1,ZZTLIQZPLDUHMG-ZCFIWIBFSA-N
rxn:1:61592:26732,O=C1CC(c2cn([C@@H](CCl)[C@H](O)CCl)nn2)CN1c1ccc(I)c(Br)n1,IGHZAKMAOYQYOH-DAPPQGSGSA-N
rxn:1:62688:9186,Cc1nnnn1-c1ccc(NCc2cn(-c3cc(I)cc(I)c3I)nn2)cc1,AHJMDMNHJPKUFO-UHFFFAOYSA-N
rxn:1:57093:27787,NC(=O)c1ccc(Cn2cc(-c3ccc4ccc(C(=O)O)nc4c3)nn2)c(F)c1,GZQYFMULWBCTQV-UHFFFAOYSA-N
rxn:1:60332:18486,CCCc1cn(Cc2cn(-c3n[nH]c(CC)n3)nn2)nc1I,LJCQJFFLWKCTJO-UHFFFAOYSA-N
rxn:1:62688:28046,O=C(O)CC=Cc1ccc(-c2cn(-c3cc(I)cc(I)c3I)nn2)cc1,OPEGHVBDGMNQSM-UHFFFAOYSA-N
rxn:1:63084:38363,C[C@@H](c1ccccc1Br)n1cc(-c2ccc(C#N)nc2)nn1,DKVVNELJBMQVRG-NSHDSACASA-N
rxn:1:59968:24172,C[C@H]1CNC[C@@H]1c1cn(C2=C(Br)C(=O)OC2)nn1,QSNGMQJPGUBXDR-BQBZGAKWSA-N
rxn:1:49432:28725,N#C[C@H]1C[C@@H](c2cn(C3(CI)CCNC3)nn2)C1,XJEKWCWHOIDJDB-DHHPTOIESA-N
rxn:1:60111:32301,Cc1nc(Br)cc(-c2cn(I)nn2)n1,KGFFNJHSAOAEMU-UHFFFAOYSA-N
rxn:1:60111:27889,Oc1cc(-c2cn(I)nn2)ncc1Cl,TYFJQAGFVLOCIQ-UHFFFAOYSA-N
rxn:1:53562:28851,O=C(O)CC1C(c2ccccc2-c2cn(Cc3ccc(Br)cc3I)nn2)C1(F)F,OBHRBFUKXPXXJV-UHFFFAOYSA-N
rxn:1:49151:3557,COCC(CO)n1cc(COc2c(C(=O)O)cc(I)cc2C(C)C)nn1,GTKUCRCRWQRYRT-UHFFFAOYSA-N
rxn:1:48297:22681,Cc1nn(-c2cncc(-c3cn(CC(O)C(O)c4cc(Cl)c(O)c(Cl)c4)nn3)c2)c(I)c1I,ZULHEMZRKQUARC-UHFFFAOYSA-N
rxn:1:62266:2933,O[C@@H]1CCCCC[C@H]1n1cc(-c2c(Cl)cc(Cl)cc2Cl)nn1,OLSWUVQXSMHLKP-ZIAGYGMSSA-N
rxn:1:59912:771,Brc1cnc(Br)c(Cn2cc(CCC3(CCI)N=N3)nn2)c1,DALXPJQGPUCLKR-UHFFFAOYSA-N
rxn:1:49391:24238,O=C(O)c1ccc(F)c(-n2cc(-c3cc(Br)ccc3I)nn2)c1,QBYJSMVDUUEBFX-UHFFFAOYSA-N
rxn:1:50906:1598,C[Si](C)(C)OC(C#N)c1cn(-c2n[nH]c(N)n2)nn1,KKVHGQYMHYYHSJ-UHFFFAOYSA-N
rxn:1:51538:15937,O=C(Cl)Cn1cc(-c2ccc(-n3cc(I)c(C4CC4)n3)cc2)nn1,SVEAEQCCTBPSTI-UHFFFAOYSA-N
rxn:1:50418:6348,Nc1cc(Cl)c(C2C(Cn3cc(C4(OC(=O)Cl)CCOC4)nn3)C2(F)F)c(Cl)c1,CFVHJPIVDUEBJT-UHFFFAOYSA-N
rxn:1:41568:38145,Oc1ccc(Cl)nc1C=CCn1cc(-c2cc(I)ccc2Cl)nn1,PBIYGPOFQFAERN-UHFFFAOYSA-N
rxn:1:55722:5153,CCC(Cc1cn(CC2CC2c2cc(Br)cc(Br)c2O)nn1)c1ccccc1Cl,GWDOIBMWOUVNKJ-UHFFFAOYSA-N
rxn:1:43649:2228,NC(c1cn(CC#Cc2cc(Br)ccc2Cl)nn1)C1CCC1,DSONZGDUDQLSJN-UHFFFAOYSA-N
rxn:1:61750:15604,Cn1ncc(-n2cc(Cn3cc(I)c(C(F)(F)F)n3)nn2)c(Cl)c1=O,LBTMURYEJMMXEJ-UHFFFAOYSA-N
rxn:1:42237:1997,CC(c1ccc(F)cc1Cl)n1cc(-c2cnc(Br)nc2)nn1,WOYBOOOSJGJABP-UHFFFAOYSA-N
rxn:4:217478:225766,CCCOc1c(F)cc(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)c(C)c1F,YYXPHKQPGRHHKL-UHFFFAOYSA-N
rxn:4:195409:227118,COc1ccc(-c2cc(Cl)cc(C3CC3)c2C)[n+]([O-])c1,LSUGGDPQKAGUDH-UHFFFAOYSA-N
rxn:4:212059:228714,Cc1cc(C#N)ncc1-c1cnc2[nH]cc(Cl)c2c1C,ATVLOOBQUZYGRR-UHFFFAOYSA-N
rxn:4:210559:226352,Cc1cc(-c2ccc(F)c3c2nc(Cl)n3C2CC2)c(Cl)cc1OC(C)C,KJJPEHKKXLIAQH-UHFFFAOYSA-N
rxn:4:221017:229151,N#Cc1cnc(-c2ncc(Cl)n3ncnc23)cn1,SQMOICGQGFWRFE-UHFFFAOYSA-N
rxn:4:217361:227787,O=[N+]([O-])c1cc(Cl)c2c(-c3cc(Cl)c(F)c([N+](=O)[O-])c3)n[nH]c2c1,PDAFILSVQLMJKF-UHFFFAOYSA-N
rxn:4:217253:226259,CCCCOc1ccc(-c2cccc3c(C#N)n[nH]c23)cc1Cl,PSTQXVLJIBMMKM-UHFFFAOYSA-N
rxn:4:208321:227111,Cc1cc(C2CC2)cc(Cl)c1-c1c(C)cc(C#N)nc1Cl,AUOXXSFVJUFRJC-UHFFFAOYSA-N
rxn:4:211959:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(C)ccc2[nH]cnc12,MWOBTRNJEHKAIR-UHFFFAOYSA-N
rxn:4:220564:223450,O=c1[nH]cc(-c2n[nH]c([N+](=O)[O-])n2)cc1Cl,ZVHBIFQQJMMTFA-UHFFFAOYSA-N
rxn:4:218003:227077,CCC(C)c1ccc(-c2c[nH]c3cncnc23)c(F)c1,QHYSARLSHYVTEY-UHFFFAOYSA-N
rxn:4:178948:225122,CC(C)(C)[Si](C)(C)Oc1cncc(-c2cccc(Cl)c2C(F)(F)C(F)(F)F)c1,QSYDRPZTIKRYTQ-UHFFFAOYSA-N
rxn:4:218134:229150,N#Cc1ncc(-c2cc(Cl)cn3cnnc23)cn1,BWVGHAJHVIWWKJ-UHFFFAOYSA-N
rxn:4:220772:227031,Cc1cc(-c2ccc(C3CC3)cc2C#N)ccc1-c1nnn[nH]1,AKOMBHXGOQRKEW-UHFFFAOYSA-N
rxn:4:211166:229150,N#Cc1ncc(-c2nc(Cl)ncc2F)cn1,RWJHIYWBUUPGFJ-UHFFFAOYSA-N
rxn:4:220841:229150,N#Cc1ncc(-c2cc(Cl)nn3c(C#N)cnc23)cn1,CKGHEIJPNQOTOE-UHFFFAOYSA-N
rxn:4:191895:226340,N#Cc1cc(-c2cncc(OC3CC3)c2)c(Cl)c(C2CC2)c1,ZCMWXHZMEYJJIN-UHFFFAOYSA-N
rxn:4:211854:226548,COC(=O)Cc1ccc(-c2cc3ncnc(Cl)c3cc2F)c(Cl)c1,PAGAXQKQTKSZJY-UHFFFAOYSA-N
rxn:4:221022:228885,N#Cc1ncc(-c2n[nH]c3cnc(Cl)nc23)cc1F,FIKFUEMKDMJYFC-UHFFFAOYSA-N
rxn:4:212259:222589,Cc1c(-c2ccc(OCCN3CCC(O)CC3)c(Cl)c2)ccc2c(Cl)ncnc12,LMEACZRSOQMAPK-UHFFFAOYSA-N
rxn:4:211349:224620,CC(C)(C)[Si](C)(C)OCc1ccc(-c2coc3c(Cl)ncnc23)cn1,CXEFNFGLLNIUEM-UHFFFAOYSA-N
rxn:4:182709:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cc(Cl)cc2c1OCC2=O,WSRJUZFGNDWZCE-UHFFFAOYSA-N
rxn:4:212071:223165,CC(=O)Nc1ccc(-c2cc(C)c3c(Cl)n[nH]c3c2)c(Cl)c1C,JAAPBFPFDWQSGB-UHFFFAOYSA-N
rxn:4:220564:222893,CCOC(=O)c1n[nH]c2cc(-c3n[nH]c([N+](=O)[O-])n3)ccc12,JUDHNKKZWCXPLJ-UHFFFAOYSA-N
rxn:4:217361:229189,O=[N+]([O-])c1cc(Cl)c2c(-c3c(F)ccnc3Cl)n[nH]c2c1,STAWIGZVPZEBNL-UHFFFAOYSA-N
rxn:4:210207:225011,COc1cc(-c2cccc(C3(C#N)CCCC3)c2F)cc2n[nH]c(Cl)c12,VFIJJQDFIUFQIB-UHFFFAOYSA-N
rxn:4:214907:226154,COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2OC)cc2[nH]nc(C#N)c12,LUDBEOZKLHWRPC-UHFFFAOYSA-N
rxn:4:221021:228885,N#Cc1ncc(-c2n[nH]c3c(Cl)ncnc23)cc1F,IQJITEYWUCFXME-UHFFFAOYSA-N
rxn:4:189489:226340,COc1ccc(-c2cccc(-c3cc(C#N)cc(C4CC4)c3Cl)c2C#N)cc1,VMDFGBQDMTZNKP-UHFFFAOYSA-N
rxn:4:218047:225842,Cc1ccn(-c2ccc(-c3cnc(Cl)c4nc[nH]c34)c(Cl)c2)n1,WNHLYXJZCSRCOP-UHFFFAOYSA-N
rxn:4:205282:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc(C2(C(F)(F)F)N=N2)cc1F,CYERBFLJURNQIP-UHFFFAOYSA-N
rxn:4:210533:224075,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3cccc4c3nc(Cl)n4C3CC3)cc21,LVBUPZDWNVHXJU-UHFFFAOYSA-N
rxn:4:217918:229151,N#Cc1cnc(-c2ncnc(Cl)n2)cn1,XCWHKQAGTCJSQL-UHFFFAOYSA-N
rxn:4:197445:226340,CC(=O)n1cc(-c2cc(C#N)cc(C3CC3)c2Cl)c2c(Cl)cccc21,SYRJKNYVIVOKHQ-UHFFFAOYSA-N
rxn:4:215371:225562,CC(C)(C)OCc1cc(-c2cnc(C3(C(F)(F)F)N=N3)c(Cl)c2)ccc1F,SCAXHTJGGHLPEH-UHFFFAOYSA-N
rxn:4:198403:227445,Clc1ncc(-c2cc(Cl)c3ocnc3c2)cc1C1CCC1,VEYZQLUXVMBQSC-UHFFFAOYSA-N
rxn:4:220564:228203,CC(C)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(Cl)n1,PPYPTGYAQYYAEA-UHFFFAOYSA-N
rxn:4:196882:226221,Cc1c(Cl)c(-c2ccc(C3CC(=O)CC(=O)C3)nc2)cc2cccnc12,KHSPCWNBDATGKW-UHFFFAOYSA-N
rxn:4:210269:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1ccc2cnc(Cl)cc2c1[N+](=O)[O-],ZQUAWQIMBAVIEY-UHFFFAOYSA-N
rxn:4:176733:223919,COc1cc(-c2ccc(C(=O)N(C)C3CCCCC3)c(Cl)c2)c(F)c(C(=O)C(F)(F)F)c1F,GNLDYRVIEFOFID-UHFFFAOYSA-N
rxn:4:221900:226336,N#Cc1cc(-c2ccc3[nH]c4c(c3c2)CCCC4c2nnn[nH]2)c(Cl)cc1C1CC1,DLIUIBUKSIDLLR-UHFFFAOYSA-N
rxn:4:192567:228714,Cc1cc(C#N)ncc1-c1ccc(Cl)c(C2(C#N)CCC2)c1,OURZWLVHDHLDPP-UHFFFAOYSA-N
rxn:4:217430:226605,COc1ncnc2c(-c3cc(F)c(OC(C)C)cc3F)c[nH]c12,QBRKERVCVAWFBJ-UHFFFAOYSA-N
rxn:4:188040:224305,C#CCOc1cccnc1-c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1F,GVIJXOGWAXRTJV-UHFFFAOYSA-N
rxn:4:181922:226009,COc1cc(OC(F)(F)F)ccc1-c1c(F)c(F)c([Si](C)(C)C)c(F)c1F,PETSBELJSLCMIO-UHFFFAOYSA-N
rxn:4:220761:226043,COc1c(F)cc(Cl)c(-c2ccc(-c3nn[nH]n3)cc2C)c1[N+](=O)[O-],KDFLOJHMWBUBGQ-UHFFFAOYSA-N
rxn:4:217221:229194,O=[N+]([O-])c1ccc(-c2cc(F)nc(Cl)c2)c2nonc12,CSDGSGXXVZILDJ-UHFFFAOYSA-N
rxn:4:208320:228799,COc1c(Cl)cccc1-c1cc(C)c(C#N)nc1Cl,NUGJOFZDULRFGM-UHFFFAOYSA-N
rxn:4:218220:227100,Cc1cc(C2CC2)cc(F)c1-c1cc2[nH]n[n+]([O-])c2cc1F,UFEMSEGKMBNZBY-UHFFFAOYSA-N
rxn:4:221060:226148,Cn1nc(-c2cccc(C#C[Si](C)(C)C)c2)c2c(Cl)ncnc21,VQISTEKKTSWTIK-UHFFFAOYSA-N
rxn:4:218184:229150,N#Cc1ncc(-c2c(F)c(F)cc3nn[nH]c23)cn1,QQZBXXYDQGXYDO-UHFFFAOYSA-N
rxn:4:178099:222401,Cc1cc(C(=O)OC(C)(C)C)ccc1-c1cccc(C(=O)Nc2nnn[nH]2)c1,NTCHMSZWIMLFQC-UHFFFAOYSA-N
rxn:4:198435:229150,N#Cc1ncc(-c2cc(Cl)cc3oncc23)cn1,NSCYMYMJSQRILM-UHFFFAOYSA-N
rxn:4:210107:226294,COc1cc(OC(C)C)ccc1-c1c(F)ccc2c(Cl)c(C#N)cnc12,HUCHSDKPFOCNNO-UHFFFAOYSA-N
rxn:4:212006:226043,COc1c(F)cc(Cl)c(-c2cc(C)n3cncc3c2)c1[N+](=O)[O-],XFWGTHZPKBXXJU-UHFFFAOYSA-N
rxn:4:220564:223090,O=[N+]([O-])c1nc(-c2ccc3[nH]nc(C(F)(F)F)c3c2)n[nH]1,RVPYWZWBGRSLLZ-UHFFFAOYSA-N
rxn:4:210459:224146,Cc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1-c1cc(C)c(Cl)c2c(C#N)nccc12,OYFHJISUIJRSBP-UHFFFAOYSA-N
rxn:4:179328:223920,Cc1cc(-c2ccc(C(=O)N(C)C3CCCCC3)cc2Cl)c(Cl)c(C(=O)C(F)(F)F)c1F,HAIJWHLTZOCTHM-UHFFFAOYSA-N
rxn:4:220564:223456,O=c1ccc(-c2n[nH]c([N+](=O)[O-])n2)n[nH]1,TXPYZCLTIYKNME-UHFFFAOYSA-N
rxn:4:182242:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cccc(C23CC2COC3=O)c1,JWNWWGHUNXKQFY-UHFFFAOYSA-N
rxn:4:218218:226148,C[Si](C)(C)C#Cc1cccc(-c2cnc(Cl)c3cncnc23)c1,UUBKHZGFXRAWDU-UHFFFAOYSA-N
rxn:4:185847:227787,CCOC(=O)c1cc(C#N)c(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1F,UNBOZXJDQKJMNK-UHFFFAOYSA-N
rxn:4:195980:227101,Cc1cc(-c2ccc(Cl)c(-c3cnco3)c2F)c(Cl)cc1C1CC1,UDTNEHGOUAHYFG-UHFFFAOYSA-N
rxn:4:177055:229150,N#Cc1ncc(-c2cc(F)cc(Cl)c2OCC2CC2)cn1,SAOFCOASDYJZHR-UHFFFAOYSA-N
rxn:4:221892:222787,CC(C)(C)OC(=O)Nc1ccc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)c(Cl)c1,YYIHRXUCAUNUNI-UHFFFAOYSA-N
rxn:4:218450:228143,CCCc1ncc(-c2c(C)nc3c(Cl)[nH]cnc2-3)cc1Cl,HBJKOSYILNHTCV-UHFFFAOYSA-N
rxn:4:180292:222939,Cc1ccccc1Cc1cccc(-c2ccc(C(=O)Nn3cnnc3)cc2)c1,YHLJYEUDIPDTBY-UHFFFAOYSA-N
rxn:2:87543:151126,CCCn1nnnc1-c1cccnc1NC(C)CCc1cc2c3c(ccn3CCC2)c1,SNIXEYZSDPTHPD-UHFFFAOYSA-N
rxn:2:81212:116497,c1cc(C(Nc2nnn[n-]2)C2CC2)ccc1C1CCCC1,UPDPXCWBXTWMSX-UHFFFAOYSA-N
rxn:2:83353:170511,COc1cccc2c(NC(C)c3ccc(-c4ncc(C)c5[nH]ccc45)c(C)c3)cncc12,KJGDLHQIBLWYBQ-UHFFFAOYSA-N
rxn:2:137744:170589,CC(Nc1cc(=O)[nH]n1CC1CC1)c1ccc(-c2cccc(C(C)(C)C)c2)cn1,QBRQUNQANVEFKN-UHFFFAOYSA-N
rxn:2:141847:171515,Cc1ccc(-c2ccc3c(c2)C(Nn2cnnn2)CC3)c(C)c1,SDZZQJMQVLEFRO-UHFFFAOYSA-N
rxn:2:137744:145403,Cc1cc(C(C)Nc2cc(=O)[nH]n2CC2CC2)ccc1-c1cnc2[nH]c(=O)oc2c1,JANVRDDCQBIFLL-UHFFFAOYSA-N
rxn:2:76493:170139,CCc1cccc(-c2cc(C)c3c(c2C)C(Nc2[nH]nc4c2CN(CC)CC4)CCC3)c1,MQZGIEFKNOWGAE-UHFFFAOYSA-N
rxn:2:76493:136477,CCN1CCc2n[nH]c(NC3CCCc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)c2C1,ULBMGJRXYMKDIP-UHFFFAOYSA-N
rxn:2:146810:79435,CCCc1nn(-c2cncc(C(C)C)c2)cc1NC1c2cn[nH]c2CCC1C,FXAXLSFOZOVTJG-UHFFFAOYSA-N
rxn:2:104509:157495,Cc1[nH]nc2c(-c3ccc4c(c3)C(Nc3ccc(-c5nnnn5C(C)C)nc3)CC4)cccc12,ISJFTSLZSALOMQ-UHFFFAOYSA-N
rxn:2:139697:159149,COc1cccc2c(NC(C)c3c(N(C)C)[nH]c4c(OC)ccc(OC)c34)cnnc12,GWOHUSPTLRGAOW-UHFFFAOYSA-N
rxn:2:153842:158104,Cc1cc(=O)[nH]nc1-c1ccc(NC2Cc3cccc4cncc2c34)cc1,FMLWIOVXPJTPKO-UHFFFAOYSA-N
rxn:2:109375:167427,Cn1cc2ccc(-c3cnn(C4CCC(Nc5c(N=O)[nH]c(=O)[nH]c5=O)CC4)c3)cc2n1,PTVPMIQYGXQEKX-UHFFFAOYSA-N
rxn:2:141847:170264,COc1ccc(C(C)Nn2cnnn2)cc1-c1ccc(CC(C)C)cc1,MBCALZBFFBQKDL-UHFFFAOYSA-N
rxn:2:166345:104936,Cc1ccc(C)c(Cc2nc(NC3c4[nH]ncc4CCC3C)oc2C)c1,HXGAMRNELAQPBC-UHFFFAOYSA-N
rxn:2:113387:161836,Cc1c(-c2ccc(C(C)Nc3cccc4c(=O)[nH]n(C)c34)nc2)ccc2cc[nH]c12,BYFABSASXYTGMJ-UHFFFAOYSA-N
rxn:2:168470:104936,Cc1cc(C)c(-c2oc(NC3c4[nH]ncc4CCC3C)nc2C)c(C)c1,RGRXKHGXQRYBFT-UHFFFAOYSA-N
rxn:2:112861:88145,Cc1cc2c(c(C(C)(C)C)c1)OC(C)CC2NCc1n[nH]cc1C1CC1,RIANCJZABPMPGL-UHFFFAOYSA-N
rxn:2:76493:128174,CCc1cccc2c1OCCC2Nc1[nH]nc2c1CN(CC)CC2,QHXKLEZQDFLQLL-UHFFFAOYSA-N
rxn:2:132466:88145,Cc1cc2c(c(C(C)(C)C)c1)OC(C)CC2NCC1C(c2cn[nH]c2)C1(F)F,UBQJJYTVTPDNJR-UHFFFAOYSA-N
rxn:2:126071:163490,Cc1cn2cc(C(C)Nc3cnncc3C3CC3)cc(C)c2n1,JDPAGOZNMCLCQY-UHFFFAOYSA-N
rxn:2:72797:165251,COc1cc(C)c(-c2ccc3c(c2)C(Nc2ncnc4c2ncn4CC2CC2)CO3)c(C)c1,QHNRYUUNRBCVCR-UHFFFAOYSA-N
rxn:2:92233:153476,CCc1c(C(C)C)n[nH]c1NC1CCCc2c(C)cc(-c3ccccn3)c(C)c21,KIJRFQFITVFNSI-UHFFFAOYSA-N
rxn:2:82441:129001,CCCOc1ccc(NC2CCCCc3c(C)cc(C)cc32)cc1-n1cnnn1,PNMVQPLBBHSESB-UHFFFAOYSA-N
rxn:2:139159:170176,CCC(C)c1ccccc1-c1cccc(C(Nc2cccc3[nH]c(=O)cnc23)C(C)(C)C)c1,JHNFIUHFEOIVAK-UHFFFAOYSA-N
rxn:2:74465:81380,Cc1cc2c(C)c(NC(c3cn[nH]c3)C(C)(C)C)cc(C)c2o1,OMYGYXCBXZDZBR-UHFFFAOYSA-N
rxn:2:77290:77224,CCCC(C)c1n[nH]c(NC(CCC)c2cc(C)ccc2C)c1C,ROHVNXRVPVSZSL-UHFFFAOYSA-N
rxn:2:89010:165263,CCn1c(CNC2CCCc3c2[nH]c2ccc(-c4cccnc4OC)cc32)n[nH]c1=O,XSONCVUTLYNPRV-UHFFFAOYSA-N
rxn:2:163724:149247,COc1ccc(-c2nnnn2C2CC2)cc1NC(C)c1cc(-c2cccc3c2OCO3)ccn1,IXJOQBMQWDDZGT-UHFFFAOYSA-N
rxn:2:104030:171158,CCC(C)c1ccccc1-c1cc(C)cc2c1OCCC2NCCC(C)c1cn[nH]c1,LONZUOUOUBCTLG-UHFFFAOYSA-N
rxn:2:137744:168303,Cc1cc(C)c(-c2cnc(C(C)Nc3cc(=O)[nH]n3CC3CC3)nc2)cc1C,AQOMPCTUNXCZQD-UHFFFAOYSA-N
rxn:2:70047:131894,CCc1c(C(C)C(C)C)n[nH]c1NC1c2ccc(OC)cc2CCC1C,RTYYWNDBRZBFOB-UHFFFAOYSA-N
rxn:2:139209:113826,CCCOc1ccc(C(C)Nc2n[nH]c(=O)[nH]2)cc1C,UCIAWOOENQSTKL-UHFFFAOYSA-N
rxn:2:140661:141715,CCC(Nc1nccn2c(CC3CCCC3)nnc12)C(C)(C)CCOC,KQJFRYSKYCGKJJ-UHFFFAOYSA-N
rxn:2:135685:147481,CCn1nnnc1-c1ncccc1NC(C)c1nc(-c2ccccc2)n2ccccc12,BNHPZWAEXVNSLY-UHFFFAOYSA-N
rxn:2:81212:170580,CC(C)C(Nc1nnn[n-]1)c1ccc(-c2cccc3c2OCCC3)cc1,LHSIRDLFNRZZKG-UHFFFAOYSA-N
rxn:2:77929:88145,Cc1cc2c(c(C(C)(C)C)c1)OC(C)CC2NCC(C)c1c[nH]cn1,XTJBYXLLYZJMGQ-UHFFFAOYSA-N
rxn:3:60338:32195:70710,Cc1cc2c(cc1C)[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n3cc(-c4cc(F)cnc4F)nn3)c1)CC2,CQBJZCMUWCXWSF-NRFANRHFSA-N
rxn:3:59820:2946:104657,CCn1cncc1-c1cn(-c2cc(C(=O)NC(C3CC3)C(C)(C)C)cc(C(F)(F)F)c2)nn1,VOVJABOIVUMUSM-UHFFFAOYSA-N
rxn:3:60340:23186:106990,CCC(F)(CNC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)c(C)c1)c1ccccc1,MILSYAGLRVIWLK-BXTYEUQZSA-N
rxn:3:50803:39714:88398,COc1cc(C)c(C2(CNC(=O)c3ccc(-n4cc(CCCC#N)nn4)cc3)CC2(C)C)c(C)c1C,HDLDWJBRSRTTTB-UHFFFAOYSA-N
rxn:3:60338:808:163554,CCCC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1)c1ccc2c3c(cccc13)CC2,VSFZZINPAJPINE-UHFFFAOYSA-N
rxn:3:59820:11968:97673,O=C(NCC(F)(F)c1ccc2occc2c1)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,IFQIUPKAGUCCTB-UHFFFAOYSA-N
rxn:3:50803:39714:113261,COc1ccc(CC(NC(=O)c2ccc(-n3cc(CCCC#N)nn3)cc2)C(C)C)cc1,UESZNKOJDWFIEU-UHFFFAOYSA-N
rxn:3:49485:32167:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)C1CC(n2cc(-c3cnnn3C(F)F)nn2)C1,GZQARFRUYWBKDY-UHFFFAOYSA-N
rxn:3:48101:7626:71253,N#Cc1ccc(F)c(-c2cn(-c3cccc(OCC(=O)NC4(C5(c6ccccc6)CC5)CC4)c3)nn2)c1,JVERQXHGLRPUKU-UHFFFAOYSA-N
rxn:3:60368:709:157940,CC=Cc1cn(-c2cccc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)c2F)nn1,IYVCPXRITNACMY-UHFFFAOYSA-N
rxn:3:50803:6549:74612,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)N[C@@H](c3cccc4c3OCCO4)C3CCCC3)cc2)nn1,QBWPNCOLHGAJAE-RUZDIDTESA-N
rxn:3:59820:39087:139427,CC1(c2ccc3c(c2)CCO3)CC1NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,FNHFUEGHHYTHDD-UHFFFAOYSA-N
rxn:3:59820:2946:79879,CCn1cncc1-c1cn(-c2cc(C(=O)N[C@H](c3ccoc3)C(C)(C)C)cc(C(F)(F)F)c2)nn1,LCAPOVNQLZHFBM-OAQYLSRUSA-N
rxn:3:50803:12099:71441,CCCc1cn(-c2ccc(C(=O)NCC(c3cccc(C)c3)C3COC3)cc2)nn1,PHMIVCFJLYKCND-UHFFFAOYSA-N
rxn:3:46427:12104:157940,CCc1cn(CCC=Cc2cc(C)c(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)c(C)c2)nn1,GDIFIXIAAFVYPM-UHFFFAOYSA-N
rxn:3:50803:8781:133709,C=CCc1cn(-c2ccc(C(=O)NCC(C)(C)COc3cccc(C)c3C)cc2)nn1,FKWAMUBNHUREJE-UHFFFAOYSA-N
rxn:3:59818:23110:73385,CC(NC(=O)c1cc(-n2cc(C3(CCF)CCC3)nn2)ccc1F)c1ccc2c(c1)CCO2,APSQNHBTYCOQRK-UHFFFAOYSA-N
rxn:3:59820:2946:85382,CCn1cncc1-c1cn(-c2cc(C(=O)N[C@@H](C)c3c(C)cccc3C)cc(C(F)(F)F)c2)nn1,QXPBIXHPZZEZHM-KRWDZBQOSA-N
rxn:3:42910:12104:157940,CCc1cn(CC#Cc2ccc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)c(C)c2)nn1,KMQQFBSWOFBPGO-UHFFFAOYSA-N
rxn:3:62819:7626:71253,N#Cc1ccc(F)c(-c2cn(Cc3ccc(C(=O)NC4(C5(c6ccccc6)CC5)CC4)cn3)nn2)c1,UOINQEAVPDHCHR-UHFFFAOYSA-N
rxn:3:59820:2946:140390,CCn1cncc1-c1cn(-c2cc(C(=O)NCC(C)(C)c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2)nn1,CJSJYXPWQMDEKT-UHFFFAOYSA-N
rxn:3:50803:3205:95314,Cc1ccc(C2(CCC(C)(C)NC(=O)c3ccc(-n4cc(CC5CC(F)(F)C5)nn4)cc3)COC2)c(C)c1,JVZRGJBUGYQYDJ-UHFFFAOYSA-N
rxn:3:50803:1255:70803,CCOc1cc(C)c(CNC(=O)c2ccc(-n3cc(-c4c(F)c(F)cc(F)c4F)nn3)cc2)c(C)c1,PFRXIJMHEALGBO-UHFFFAOYSA-N
rxn:3:59820:11968:123989,O=C(NCc1cccc(-c2ccco2)c1)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,OCIZMUDZNMWJCL-UHFFFAOYSA-N
rxn:3:59820:12104:103234,CCc1cn(-c2cc(C(=O)NCC3CC4(CC5CCC4C5)C3)cc(C(F)(F)F)c2)nn1,LRJHFULFMWWILF-UHFFFAOYSA-N
rxn:3:59820:12191:95941,O=C(NC1CCc2ccc3c(c21)CCO3)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1,YTXVRAGWODPICU-PALXJHBUSA-N
rxn:3:60580:22935:80147,C=CC[C@@H](C(=O)NC(C)C1(CC(C)C)CC1)n1cc(-c2cc(C)c(C)cn2)nn1,RIEMYJKUTHGAGW-ZYZRXSCRSA-N
rxn:3:50803:8781:131648,C=CCc1cn(-c2ccc(C(=O)NCC3(c4ccc(OC)cc4)CCC3)cc2)nn1,MNGQRSWNCNEGGB-UHFFFAOYSA-N
rxn:3:47746:32167:96332,O=C(NOCC1CC1)c1cn(C2CC2)c2c(F)c(-n3cc(-c4cnnn4C(F)F)nn3)c(F)cc2c1=O,QKAYRQWDUHSRLI-UHFFFAOYSA-N
rxn:3:42919:12104:146051,CCc1cn(CC#Cc2cccc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3OC)c2C)nn1,WIMFIQOFOHDHIJ-UHFFFAOYSA-N
rxn:3:59820:39087:95535,O=C(NCC[C@@H]1CCc2ccc3c(c21)CCO3)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,PTCZEYJPJIEDGY-KRWDZBQOSA-N
rxn:3:59820:39087:85012,CCC(c1ccccc1)C(NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)c1ccc(C)o1,ASNJRKVRUWDOQN-UHFFFAOYSA-N
rxn:3:59820:12191:66707,CC(NC(=O)c1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc(C(F)(F)F)c1)(c1ccc2c(c1)OCCCO2)C1CC1,YKZPELORXNCJIB-SYDXZMBCSA-N
rxn:3:60340:927:81174,Cc1ccc(C)c(CC(CC2CC2)NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)c(C)c2)c1,BPDIGIIXMFFCPW-UHFFFAOYSA-N
rxn:3:50803:3075:73531,CC(C)(C)C1(C)OCC1NC(=O)c1ccc(-n2cc(-c3c(F)ccc(F)c3F)nn2)cc1,XCHLIRZGRZWCPG-UHFFFAOYSA-N
rxn:3:60582:1683:82105,C=CC[C@H](C(=O)Nc1cccc(C)c1CC)n1cc(C=Cc2ccccc2)nn1,CCTLIHOLOQVUNM-HSZRJFAPSA-N
rxn:3:50803:8716:111933,O=C(NCCc1ccc2occc2c1)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,DTKNHPHSQKFJKH-UHFFFAOYSA-N
rxn:3:50803:12104:106328,CCc1cn(-c2ccc(C(=O)NCC3CCC(c4ccccc4)C3)cc2)nn1,BHLICKQMHMMNDU-UHFFFAOYSA-N
rxn:3:40071:2946:112990,CCc1ccc(C(NC(=O)c2cccc(-n3cc(-c4cncn4CC)nn3)c2)C2(C)CC2)cc1,XPCPYDSRMPIRQA-UHFFFAOYSA-N
rxn:2:85330:168838,Cc1cc(C(C)Nc2cc(C3CCCC3)nn2C(C)C2CCC2)nc2ccccc12,QLBXGDRPVRJCBA-UHFFFAOYSA-N
rxn:2:127011:164957,CCc1oc(-c2ccc(OC)cc2)cc1C(C)NCc1cc(-c2ccc(C)c(C)c2)no1,IAVGYPGGIDBOPP-UHFFFAOYSA-N
rxn:2:151044:96015,CCC(C)CN(C)c1ccc(NC2CCC2C)c2ncccc12,SZCYRBQWKCJSQW-UHFFFAOYSA-N
rxn:2:82332:71337,Cc1ccc(C(NC(c2cc(C)oc2C)C2CCCCC2)C(C)N(C)C)cc1,YUXJSXPFPGOFPI-UHFFFAOYSA-N
rxn:2:93581:138958,CC(C)(NC1CC(C#Cc2cn[nH]c2)C1)c1nc(COc2ccccc2)no1,KUOHLBQUALSJNQ-UHFFFAOYSA-N
rxn:2:108777:146189,CC(C)C(C)n1nc(NC2CC(c3ccco3)Oc3ccccc32)c2c1CC1CC21,DBQSNKONZRIWAM-UHFFFAOYSA-N
rxn:2:72552:135381,CCCn1c(C(C)C)nc2cc(NC(C)CCCCc3ccccc3)ccc21,WKPHQCFWWQOREN-UHFFFAOYSA-N
rxn:2:154920:86357,CCOc1noc2c1C(Nc1cc(-c3cccc4c3OCO4)no1)CCC2,GHIADQRDENOOLJ-UHFFFAOYSA-N
rxn:2:119218:170680,c1ccc(C(Nc2cc(-c3cnccn3)[nH]n2)c2ccccc2-c2ccc3[nH]ccc3c2)nc1,BGCTYKZYAUWDJI-UHFFFAOYSA-N
rxn:2:132420:117004,Cc1ccc(NC2COC(C)C2)c(OC2CCN(C)CC2)c1,XJCPFFIFMCHQFU-UHFFFAOYSA-N
rxn:2:136917:136040,CCOCCn1c(NC(C)c2cccn3cncc23)cc(=O)[nH]c1=O,SIUBLDWCMPGEQL-UHFFFAOYSA-N
rxn:2:124772:142847,CN1CC(NC2CCc3ccc(-c4ncnc5ccn(C)c45)cc32)C(c2ccco2)C1,QNLYZYLHIYNPOZ-UHFFFAOYSA-N
rxn:2:154543:110880,Cc1cc(C(C)NCCc2nc3cccnc3n2C2CCCCC2)cn2cnnc12,MTEYTRWEQMRTEC-UHFFFAOYSA-N
rxn:2:162483:81028,Cc1ccc(CN(C)c2ccc(C)cc2NC2CC(C)(C)Cc3c2c(C)nn3C(C)(C)C)cc1,FBKJRBKZEMPTIV-UHFFFAOYSA-N
rxn:2:136232:171655,CC(C)COc1ccc(-c2ccc3c(c2)C(NC2CN(C4CCC4)C2)CCO3)cc1,JNWWWNKOBULHKN-UHFFFAOYSA-N
rxn:2:154626:147371,CCC(NCc1noc(-c2cc(C)nc3ccccc23)n1)c1cnn(Cc2ccc(OC)cc2)c1,FFRWTNNGOLLYPU-UHFFFAOYSA-N
rxn:2:71224:82195,Cc1ccc2c(c1)CCC(NC(c1cccc(CN3CCOCC3)c1)C1CCCCC1)C2,UZHFCACFJVZZCI-UHFFFAOYSA-N
rxn:2:84424:160990,Cc1cccc(CC(CNCCCCc2cnc3cccnn23)c2ccccc2C)c1,QZFBBFCCKTZKQJ-UHFFFAOYSA-N
rxn:2:164210:155293,Cc1nn(C)c(OCc2ccccc2)c1C(C)NC1(c2nnc3ccccn23)CCC(C)CC1,OERZVHIHPWGSLG-UHFFFAOYSA-N
rxn:2:73471:153408,Cc1cccc(C(NC(Cc2ccccc2)c2cccc(C)c2C)c2ccccc2C)c1,UUJABPWWXJHHST-UHFFFAOYSA-N
rxn:2:140740:169750,Cc1c(-c2ccc3c(c2)C(Nc2c(C(C)(C)C)c(C4CCC4)nn2C)CCC3)ccc2[nH]cnc12,DHMBEAHTDYVOOQ-UHFFFAOYSA-N
rxn:2:113736:164011,CC(NCc1nnc2ncccn12)c1ccccc1-c1cncc(N2CCCCC2)n1,CFLUPSXILZOODH-UHFFFAOYSA-N
rxn:2:73559:161537,CC(NCCC1c2ccccc2N(C)CC12CC2)c1ccc(-c2cncnc2C2CC2)cn1,UQTOUDGYONFRFB-UHFFFAOYSA-N
rxn:2:133790:172014,COc1cc(C)c(-c2ccc3oc(C(C)Nc4n[nH]c5nnc(C)cc45)cc3c2)c(C)c1,MEUBBGITOQAHGK-UHFFFAOYSA-N
rxn:2:71346:151309,c1ccc(C(Nc2ccc3cccnc3c2)c2ccc(-c3ccc4nccn4c3)cc2)nc1,OFVGEUIHSJIVSB-UHFFFAOYSA-N
rxn:2:84341:113255,CCOC(C)c1ccc(NC2CCCC(c3ccccc3C)C2)c2ccccc12,ROCYNRNBEALOPG-UHFFFAOYSA-N
rxn:2:95185:149757,Cc1nn(C)cc1-c1ccc(C2CCC(Nc3ccc(OCCC4CCCN4C)cc3)CC2)cc1,HLKQXCBWYYQPHK-UHFFFAOYSA-N
rxn:2:86768:135708,Cc1cc2c(cc1CC1(CNC(c3ccncc3)C(C)C)COC1)OCCO2,OJMOPHWKNABUSE-UHFFFAOYSA-N
rxn:2:130760:149788,CC(NCC1(C(c2ccc[nH]2)N(C)C)CC1)c1cccc(-c2ccnc(N3CCOCC3)c2)n1,VBVHDEPGJSHDOA-UHFFFAOYSA-N
rxn:2:106240:145683,Cc1cc(N2CCC(NC(C)c3ccc(-c4c(C)nn5cccnc45)cn3)CC2)ncn1,FKJPRPDPKMSTIK-UHFFFAOYSA-N
rxn:2:140306:84069,Cc1cc(C)cc(CCC(Nc2cn(C)cc2-c2ccccc2)C2CC2)c1,OPLYRTDNESDRKE-UHFFFAOYSA-N
rxn:2:110528:166937,COc1ncc(C(C)NCCn2nnnc2-c2ccc(C(C)C)cc2)c2ccn(C)c12,UOBKALRQSZNIQG-UHFFFAOYSA-N
rxn:2:114484:142183,N=CCN[C@@H]1CCN(CC2CC2)C1,JLHMYSBCRXWAQM-SNVBAGLBSA-N
rxn:2:87766:164534,Cc1cc(N2CCCC2)ncc1NC(C)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C,SKXGDEPQMQJDCB-UHFFFAOYSA-N
rxn:2:136744:153328,Cc1cccc(C)c1C(Nc1cncnc1OC1CCOCC1)c1cccc(CN2CCC2)c1,CBMJOEJZPURGFV-UHFFFAOYSA-N
rxn:2:128574:153386,Cc1ccc2c(=O)c(C(C)NC[C@H]3CCCOC3)c[nH]c2c1,RAHRWIJQAZSWKU-ARLHGKGLSA-N
rxn:2:147080:165033,COc1ccc(-c2oncc2C(C)Nc2cc(C3CCCCC3)nc3c(C)cnn23)c(OC)c1,SEKQMJCIGOMMQH-UHFFFAOYSA-N
rxn:2:140606:90094,CC(Oc1ccc(NC2CC[C@H]3CC[C@@H]23)cc1)c1ccccc1,NNFIFGZLUDLFDZ-ZJUYRTJNSA-N
rxn:2:71122:88742,COc1ccc([C@H]2C[C@@H](NC(C)c3ccc4nncn4n3)C2)cc1,UXATXLISMAQBDZ-LQDVMPOASA-N
rxn:2:105142:103675,CCC(NC1CCC(CC2CCCN(C)C2)CC1)c1cncc(OC)c1,XKYGTLWBDIHVQP-UHFFFAOYSA-N
rxn:2:105358:73773,COc1c(C(NCCc2nnc(C3CCN(C)CC3)o2)C(C)C)ccc2c1COCO2,GYILFXMLLVCXDV-UHFFFAOYSA-N
rxn:2:160736:165003,CCC1(c2cnc[nH]2)Cc2ccccc2C1Nc1c(-n2ccc(C)n2)cc[nH]c1=O,WKBMGJAYMNBUKL-UHFFFAOYSA-N
rxn:2:106062:158669,c1ccc(C(NCc2ccc(C3CCCO3)cc2)c2ccccc2-c2cnc3[nH]ccc3c2)nc1,WTLVJKRUJJDVRE-UHFFFAOYSA-N
rxn:2:145017:72370,COc1ccccc1-c1[nH][nH]c(=O)c1CCNC(C)c1cnccc1OC(C)(C)C,ZPZSVVLIEKZHMR-UHFFFAOYSA-N
rxn:2:74819:79808,CC1CCC2(CC1)CCC2NC(c1ccc[nH]1)C1CCCN(C)C1,KQQZZQSPZPHXRQ-UHFFFAOYSA-N
rxn:2:121534:76549,Cc1ccc(C2CN(C)C2)cc1NC(C)c1ccnc2c1cnn2C,DRUQXDHNRJCLIZ-UHFFFAOYSA-N
rxn:2:130799:156379,Cc1cc(CCC(C)NC2CC3CCCC(C2)N3c2cnn(C)c2)c2ccccc2n1,VBCMENNEEABQLG-UHFFFAOYSA-N
rxn:2:89132:157102,CCC[C@H](NC(Cn1c(=O)oc2ccccc21)c1ccco1)c1ccnc2ccccc12,QHNDKOWBERQXQY-HMTLIYDFSA-N
rxn:2:156969:131218,CC(C)C(Nc1nc(-c2cccc3ccccc23)cc(=O)[nH]1)c1ccccc1,LHYRATQPODGJDP-UHFFFAOYSA-N
rxn:2:99050:159854,CCC1CCCCN1Cc1ccc(CNC2CCCc3nc4cc(C)ccn4c32)o1,QCIHHCOXIXHLKO-UHFFFAOYSA-N
rxn:2:136039:95205,Cc1nc(C2CCOCC2)nc(NC2CCC23CCC3C)c1C,OHFOYTXASCKXPJ-UHFFFAOYSA-N
rxn:2:124461:149329,Cc1ccc(C(C(C)C)n2ncnc2NC2CC(C)Oc3c(-c4ccccc4)cccc32)cc1,CDWYWLTVWPZIND-UHFFFAOYSA-N
rxn:2:111199:164098,Cc1nc2cc(-c3ccc4c(c3)CCC(NC3CCN(CC5CC5)C3)C4)ccc2o1,MCRUSXFLXQBIBK-UHFFFAOYSA-N
rxn:2:149126:120854,Cc1cc(NC2CCC3(CCCOC3)C2)nc(-c2ccc3c(c2)OCCO3)n1,GMSXVWTYPICUKY-UHFFFAOYSA-N
rxn:2:84895:156120,CCn1ccnc1-c1ccc2c(c1)C(NOCC1CC3CCC1C3)c1ccccc1-2,YICQHLGRSATDJZ-UHFFFAOYSA-N
rxn:2:127409:162536,CCOc1ccc(-c2ccc3c(c2)CCC3NC(c2ccc(C)c(C)c2)c2ncccn2)cc1,XNNQMNCMJOYKMC-UHFFFAOYSA-N
rxn:2:85459:72521,Cc1cccc([C@@H](NC2CCC(COCc3ccccc3)OC2)C2CCCCC2)c1C,CTPZKIHYYRNTJM-ZRZZZMTFSA-N
rxn:2:132883:147914,CCCOc1cc(C)c(CNC2CCCc3ccc(-c4cc(C)cn(C)c4=O)cc32)cc1C,WZZDPJLCIPJLFA-UHFFFAOYSA-N
rxn:2:66697:172964,Cc1ccc(C)c(C(NCC(C)(C)C2(C3CCCCC3)COC2)c2cncc3ccccc23)c1,HADUGNUJCGGBET-UHFFFAOYSA-N
rxn:2:73242:168542,CCCn1cc(-c2cc(C(C)N[C@@H](C)c3ccc(OC)c(OC)c3)ccc2OC)cn1,XOAXSSBEXHBGRK-ZVAWYAOSSA-N
rxn:2:67251:86448,CCCCCC(N[C@H](c1c(C)c(C)c(C)c(C)c1C)C1CCC1)c1ccc2c(c1)OCO2,GUHRWZGHXWGFPF-QFCCLOIZSA-N
rxn:2:73620:98801,c1cc(C2(NC3CCC3)CC2)co1,CJSMVDFCMMHYMB-UHFFFAOYSA-N
rxn:2:102353:169571,CCC(CCC1CN2CCC1CC2)NC(C)c1c(C)cc(-c2cccc3ccn(CC)c23)cc1C,OXZYFWRUUSWEEZ-UHFFFAOYSA-N
rxn:2:86816:117833,CCCC(CC)NCC1(Cc2ccncc2)CCC(F)(F)CC1,UZYZDDRCCRMZLK-UHFFFAOYSA-N
rxn:2:68572:144358,Cc1cccc(OC2CC(C)CCC2NC(C)c2cccc3c(=O)cc[nH]c23)c1C,VGPTXTTZLJXXQA-UHFFFAOYSA-N
rxn:2:171065:140084,CC(Nc1nnnn1N=c1c(=O)c2ccccc2c1=O)c1cc(C2CCC2)ccn1,LFWCZPIJMLCFHF-UHFFFAOYSA-N
rxn:2:123533:86155,CCOCc1cc(N2CCC(NCC3(c4cccc(C)n4)CCOCC3)CC2)ncn1,XWGCTNGUQHXZIE-UHFFFAOYSA-N
rxn:2:138056:169901,C[C@@H](NC(c1ccccc1)c1ccccc1-c1ccccc1C1CC1)c1ccc2[nH]c(=O)[nH]c2c1,KBEHFZXTPOEZBP-UEWHNOOISA-N
rxn:2:118689:149308,CC(C)C(=O)Oc1cccnc1NC(CCc1ccccc1)c1cnc2ccccc2n1,ZYFLLGRDZQGKNB-UHFFFAOYSA-N
rxn:2:69637:139653,CC(Nc1cnn(CC(C)(C)C)c1C1CCCCC1)c1cccc2c1C(F)(F)OC2(F)F,UVFOEKLPQIQNIL-UHFFFAOYSA-N
rxn:2:70541:130429,CC(C)C(Nc1n[nH]c(-c2ccc(CN(C)C)o2)n1)c1c[nH]c2ccccc12,WQQWHEFHSJLNGV-UHFFFAOYSA-N
rxn:2:78469:124390,CCOc1ccccc1Oc1ccc(NC(C)CC2CCCCN2C)cc1,UEBSPTLIHXRMKY-UHFFFAOYSA-N
rxn:2:134618:139162,CC(C)c1ccc(CCN2CCC(NCCc3ccn(C4CCCC4)n3)CC2)cc1,FXEJYWLOJFZWOM-UHFFFAOYSA-N
rxn:2:147770:168581,CC(Nc1cc(-c2cnn3ccccc23)[nH]n1)c1ccc(-c2cccc3ncoc23)cc1,CYXLCZDZZNVKCN-UHFFFAOYSA-N
rxn:2:165218:87968,CCCc1ccc2c(c1)C(NC1CCCc3c1ccn3-c1ccc(OC)nc1)C(C)O2,ANQIKIOWICBUOJ-UHFFFAOYSA-N
rxn:2:80943:95208,CCC(C)(NC(C)c1cccc2c(C)c[nH]c12)c1noc(-c2ccco2)n1,MKRZBSZJTUUZRQ-UHFFFAOYSA-N
rxn:2:78266:169510,CCCc1nccc(NC2c3ccccc3-c3ccc(-c4cnc5ccccn45)cc32)n1,QMDIUNIZSVWLRT-UHFFFAOYSA-N
rxn:2:143880:106617,CCCc1nn(-c2c(C)cncc2C)cc1CNC(C)c1cn2cc(C)ccc2n1,CGHHGTVJQOKDBP-UHFFFAOYSA-N
rxn:2:78655:121018,Cc1ccc(C)c(OCCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)c1C,UXWRZUQYZFNQMS-UHFFFAOYSA-N
rxn:2:93957:72146,Cc1ccc(N2CCOCC2CNC(C)c2ccccc2C)nn1,RWQTYYRVUXMEJE-UHFFFAOYSA-N
rxn:2:113758:115655,CCC(NCc1cc(CC2CC2)nn1C1CCOC1)C1CCCN1C1CCC1,GMGLFWPCJXIHEV-UHFFFAOYSA-N
rxn:2:138006:135821,Cc1nccc2cccc(C(C)NC(C)(CCC(C)(C)C)c3nn[nH]n3)c12,GVVIEYKMMBBUQK-UHFFFAOYSA-N
rxn:2:161067:154215,CCc1nn(-c2ccccc2C)c(NC(C)CCc2c[nH]c3cc4c(cc23)CCCC4)c1C(C)C,FEQFMKIUWVADOO-UHFFFAOYSA-N
rxn:2:142029:102060,CCCOc1cc(C)c(C(C)Nc2ccc(N3CCOC4CCCCC43)nc2)c(C)c1,CJLQZYNOTXQIBF-UHFFFAOYSA-N
rxn:2:110087:153511,COc1cccc(C(Nc2cc(C)c(N3CCN(C(C)C)CC3)c(C)c2)c2cccc(C)c2)n1,OQBQEYKHOAWQHG-UHFFFAOYSA-N
rxn:2:77953:73133,Cc1ccc2c(c1)CCC2Nc1ccc(N(C)CCC2CCN(C)CC2)cc1,ZGVFWEZAGOUMKQ-UHFFFAOYSA-N
rxn:2:161752:121543,CCc1nn(C)c(NC(c2ccccc2C)C2CCCC2)c1-c1cccc(OC)c1,HHWBKJZBQMHSQL-UHFFFAOYSA-N
rxn:2:97827:106809,Cc1ccc(C(CCN(C)C)NOc2ccc(C)cc2C)cc1,ICOUUXWZWQOXGA-UHFFFAOYSA-N
rxn:2:136555:112556,CCCc1c[nH]c(CCC(C)Nc2ccc(N(C)Cc3ccoc3)cn2)n1,SXJBORSUJNQQML-UHFFFAOYSA-N
rxn:2:112639:158839,Cc1[nH]c(-c2ccccc2)nc1C(C)NC(C)c1cnc(-c2ccccc2C2CC2)cn1,AFNBEDRNSLPAPH-UHFFFAOYSA-N
rxn:2:70862:145272,COc1cc(-c2ccc3c(c2)C(N[C@H](CC2CC2)c2cccc(C)c2C)CC(C)(C)O3)ccn1,ZAYGBNUUNLLGFB-AVJYQCBHSA-N
rxn:2:91976:68933,CCC(C)c1ccc(C(NC(C)c2nnn[nH]2)c2ccc(C)o2)cc1,ZYQSPPCSBYDNQQ-UHFFFAOYSA-N
rxn:2:115034:171308,Cc1cc(C)cc(-c2ccc(C(NC(C)C34CC5CC(CC(C5)O3)C4)C(C)C)cc2)c1,IVLIGRWWYBLFEE-UHFFFAOYSA-N
rxn:2:130192:89884,COc1ccc(CC(CC(C)(C)C)NC2CCCOc3c(C(C)C)cccc32)cc1,KITHTYLJOPQOIC-UHFFFAOYSA-N
rxn:2:80424:172956,Cc1cc2c(cc1-c1ccc(-c3ccccn3)cc1)C(Nc1ccc[nH]c1=O)CC2,OZIVVXIGAZWTMZ-UHFFFAOYSA-N
rxn:2:118773:147291,COc1ncnc2cc(C)c(NC(CCN3CCN(C)CC3)c3ccc4c(c3)OCCO4)cc12,YTJQXTPNFVKGBZ-UHFFFAOYSA-N
rxn:2:147867:124134,CC1CC12CCCC2NCCCn1nc(-c2ccco2)ccc1=O,XQMKXMZIODFLCR-UHFFFAOYSA-N
rxn:2:169771:108825,Cc1cc(Oc2ccc(C(C)C)cc2)ccc1NC1COC2(COC2)C1,YVMOOKYLUMGDCG-UHFFFAOYSA-N
rxn:2:140653:171914,Cc1nc(C(C)C)n(C2CC2)c1NC(c1ccccc1)c1ccc(-c2c[nH]c3ccncc23)cc1,TZVZICWZYHOEAW-UHFFFAOYSA-N
rxn:2:138741:159466,CCOc1ccc(C2CC2C(C)NC2CCc3ccc(-c4cccccc4=O)cc32)cc1,WNMAFTZLKMDZTO-UHFFFAOYSA-N
rxn:2:139215:160001,CCn1cc(C(C)(C)NC(C)c2ccc(-c3cccc4nc[nH]c(=O)c34)cn2)cn1,LCWABAJBBKZKSU-UHFFFAOYSA-N
rxn:2:135715:142183,CCC(NCC=N)c1noc(C)n1,BMBFEYZIVLFWAK-UHFFFAOYSA-N
rxn:2:116736:168162,c1ccc(C(NCCc2cccc3c2CCOC3)c2ccc(-c3ccc4n[nH]nc4c3)cc2)cc1,HJWULCOBMHMLLJ-UHFFFAOYSA-N
rxn:2:102951:135540,COc1ccc(C)c(Cn2cc(NC3CCC[C@H]4CN(C)C[C@@H]34)cn2)c1,YAFGHXGGQCHJDO-ICTUGDKOSA-N
rxn:2:122211:170813,CCC(NCCC1(OC)CCCC1)c1ccc(-c2cc3cc(OC)ccc3o2)cc1,FKHHLRSSWOWRQN-UHFFFAOYSA-N
rxn:2:67769:173223,CC1(OCCNC2CCc3cc(-c4cccc(-c5cccnc5)c4)ccc3C2)CCOCC1,KAAZASTZPRKQAO-UHFFFAOYSA-N
rxn:2:127095:104614,CC1(C)CCn2ncc(NCC(Cc3ccco3)c3ccccc3)c2O1,JZBSDCMNVLEAKU-UHFFFAOYSA-N
rxn:2:104997:130996,CC(C)Cn1cc(CCNC2CCN(C)CC2(C)C)c2ccccc21,WNADVXVCKRNLDP-UHFFFAOYSA-N
rxn:2:101499:171968,Cc1nc2c(NC(c3ccc(-c4ccc5ccccc5c4)cc3)c3ncc[nH]3)cccn2n1,CFUKQBBDJQUCFL-UHFFFAOYSA-N
rxn:2:116110:159310,CC1(C)CC(Cn2cc(NC(c3ccc(-c4cnn(C5CCOCC5)c4)cc3)C3CC3)cn2)C1,QPINYYMXMMJQQC-UHFFFAOYSA-N
rxn:2:156027:172427,CCCOc1c(C)cc(-c2ncccc2C(C)Nc2cc3c(C)c(C)c(C)nc3[nH]c2=O)cc1C,PZTYPTPJHCDOAR-UHFFFAOYSA-N
rxn:2:73949:135617,Cc1ccc(C)c(C(C)CNC(c2ccc(CN3CCOCC3)cc2)C2CC2)c1,CPXLHVWCXNZUHH-UHFFFAOYSA-N
rxn:2:159342:150840,Cc1ccccc1N(C)c1ccccc1C(C)NCCc1nc(C)c(-c2ccc(C)c(C)c2C)[nH]1,DPVQEBPDNMAPJC-UHFFFAOYSA-N
rxn:2:86220:131707,COCc1cc(OC)c(C(C)Nc2ccccc2N2C(C)CCCC2C)c(OC)c1,BSWSRROBXCYPOH-UHFFFAOYSA-N
rxn:2:118704:149193,CC(C)C[C@H](NC1CCC(c2ccc3c(c2)CCC3)n2cccc21)c1cn(C)c2ccccc12,CDKFGNAQFNVKFB-VJPAEBCTSA-N
rxn:2:75136:164568,Cc1cc(NC(C)c2ccc3nc(C4CCCCC4)n(C)c3c2)ccc1OC(C)CC(C)C,KOPYBYNEWRINJM-UHFFFAOYSA-N
rxn:2:122113:69478,COc1ccc2c(NC3CC4(CCCCC4)Oc4ccccc43)ccnc2n1,LGMCTLPTZPQKPI-UHFFFAOYSA-N
rxn:2:123498:98956,CCc1c(-c2ccoc2)nn(C)c1NC(c1ccccc1C)C1CCCCC1,WAMNICRMPOEMKU-UHFFFAOYSA-N
rxn:2:69356:129144,COCCC(C)N1CCc2c(cccc2NCC(c2ccccc2)N2CCCCC2)C1,MIDNZEPYBDAMIP-UHFFFAOYSA-N
rxn:2:133400:170970,COc1cccc(-c2cc(C)c(C(C)Nc3c(C4CC4)n[nH]c3C3CC3)c(C)c2)c1C,WRHBIHDOVAZQMH-UHFFFAOYSA-N
rxn:2:118653:170809,COc1ccc2cc(-c3cc(C(C)Nc4ccccc4OCC4CCC4)ccn3)ccc2c1,OJACCFCJLGASDK-UHFFFAOYSA-N
rxn:2:131154:168290,Cc1ccccc1CCC(NC12C3C4C1C1C2C3C41c1ccccc1)c1ccc2c(c1)OCO2,ZMNBCQKAWMCPDC-UHFFFAOYSA-N
rxn:2:78765:171822,Cc1c(C2CCCCCC2)nn(C)c1NC1CCCC(c2ccccc2)c2ccccc21,PKSDZZVVHYUYTP-UHFFFAOYSA-N
rxn:2:76963:172405,Cc1ccc(-c2ccc(CC(Nc3ccc(N4CCOC(C)C4)cc3)c3cccnc3)cc2)cc1,URVKWEHRHSRULB-UHFFFAOYSA-N
rxn:2:127943:71708,Cc1ccc(C)c(CC(CC2CC2)NCC2CCCN2c2cc(N(C)C)nc(C)n2)c1,GXCUSUVBUATDKL-UHFFFAOYSA-N
rxn:2:71424:170135,CCC(NCC(C)(F)C1CCCCC1)c1ccc(-c2ccccc2OC2CC2)cc1C,APKIVSZELXHFJX-UHFFFAOYSA-N
rxn:2:130921:147943,CCc1nc(CCNC(C)c2cccnc2-c2cccc(COC)c2)c2n1CCCC2,GMMPSWXBQPPCNV-UHFFFAOYSA-N
rxn:2:91301:147657,CC(Nc1c(N=O)c(=O)n2n1CCC2)c1ccc(-c2ccc3c(c2)CCCN3C)o1,GAUHBZCUSIZIOH-UHFFFAOYSA-N
rxn:2:165634:134659,c1cnc(NC2CCCCc3occc32)c(Cn2cnc3cccnc32)c1,UMWCQXBHFKGRII-UHFFFAOYSA-N
rxn:2:103756:152233,COc1cccc(-c2ccc3c(c2)CCC(Nc2cccnc2N(CC(C)C)C2CC2)C3)c1C,KBVBGWBLNFPMAU-UHFFFAOYSA-N
rxn:2:136042:172526,CC(C)c1cccc(-c2ccc3c(c2)C(Nc2cc(Cn4cccn4)nn2C)CCO3)c1,XMZOYZDYLBTGAO-UHFFFAOYSA-N
rxn:2:69483:128705,CCn1cc(CNC2CC[C@H]3CCC[C@@H]23)c(-c2ccccc2)n1,ZGWBEZNHSQEZGC-AOQMIGQVSA-N
rxn:2:87304:167016,CC(Nc1cc(-c2ccoc2)nc(C2CC2)n1)c1cnc2[nH]c3ccccc3n2c1=O,ZXWNQCULKUGQNQ-UHFFFAOYSA-N
rxn:2:159246:170777,Cc1cc(C)c(C(C)Nc2cc(OCc3ccccc3)[nH]c(=O)n2)c(C)c1-c1ccccc1,DQMBACCQPBHAMU-UHFFFAOYSA-N
rxn:2:108722:138526,Cc1ccc(CCC(N[C@@H](Cc2ccccc2)C2COC2)C2CCCCC2)cc1C,WMSGGKPEGTZXFR-CPRJBALCSA-N
rxn:2:111900:93755,CCC(NC[C@@]1(F)CCCOC1)c1ccc(-n2cccc2)cc1,CSOHFIMMUQBAMU-GGYWPGCISA-N
rxn:2:156280:65874,Cc1cnn2c(NC3CC[C@@H]4C[C@H]34)cc(C3CCCC3)nc12,UJLWWALNJJPKGS-GNXJLENFSA-N
rxn:2:120238:147708,CCC(NC1CCCc2ccc(-c3ccc4nc(C)[nH]c4n3)cc21)c1nnc(Cn2cnnn2)o1,RTVUNHWQYATSIJ-UHFFFAOYSA-N
rxn:2:79261:153080,COc1ccc(-c2nc3nc4c(cn3n2)C(NC2C3CN(c5ccccc5)CC32)CCC4)cc1,IBLMAHZNDWRASS-UHFFFAOYSA-N
rxn:2:77734:159398,Cc1noc(C2(NC(C)c3ccnc(-c4cccc5ccoc45)c3)CCCCC2)n1,UCQRNLYENAERPX-UHFFFAOYSA-N
rxn:2:111834:82312,COc1ccc(NC(C)CCN(C)C)c(OCc2ccccc2)c1,QLLMOSIRHZNLQM-UHFFFAOYSA-N
rxn:2:92228:148185,CCCn1cc(CNC2CCc3cc(-c4cc5cccc(OC)c5[nH]4)ccc32)c(C2CCCC2)n1,RNBPKCWIWCWATB-UHFFFAOYSA-N
rxn:2:90642:151994,COc1ccccc1-c1cccc2c1C(Nc1cc(-c3ccc(C)o3)on1)CO2,YOQGIVBRXBZUSO-UHFFFAOYSA-N
rxn:2:74535:142183,N=CCNc1cnc2occc2c1,DXCBIZYTDNNFRO-UHFFFAOYSA-N
rxn:2:109411:79808,CC1CCC2(CC1)CCC2NCC(C(C)c1ccccc1)N1CCCCCC1,FMYSQJZQPDAVEH-UHFFFAOYSA-N
rxn:2:124955:98873,CCC(NC1CC1)C1CCCCO1,UMUAJDOSVHAZBA-UHFFFAOYSA-N
rxn:2:136142:72545,CCOc1cnnc(NC(c2ccc(OC)c(C)c2C)C(C)C)c1,NMSUGGFQAGPWOQ-UHFFFAOYSA-N
rxn:2:106598:158234,Cc1cc(C(NCCc2cnn(CC(C)C)c2)c2ccccc2)cnc1N1CCOCC1,ZYDUUDZMOYOKEE-UHFFFAOYSA-N
rxn:2:137059:157676,CCN1CCC(NC(C)c2ccc(OC)c(-c3ccc(N(C)C)nc3)c2)CC1,ZFTHQFWQBIQRFF-UHFFFAOYSA-N
rxn:2:132474:105657,Cc1cc(C)c2c(c1)OCC(NC1C[C@H]3CC[C@H]3C1)C2N(C)C,QLVYZFQLWFELSV-MFVYKDIISA-N
rxn:2:69104:167274,COc1ccc2cccc3c2c1CCC3NCc1cc(C)c2c(OC)cccc2n1,WWZCVNJDKGWUOC-UHFFFAOYSA-N
rxn:2:91352:97537,CC1CCC(CN2CCCCC2CNC(C)c2ccc3cc[nH]c3n2)CC1,OMDQJYPMPNWJQR-UHFFFAOYSA-N
rxn:2:158366:108867,COc1ccc(C(Nc2c(C)c(C)nn2-c2cccc(C(C)C)n2)C(C)N(C)C)cc1,AXPNJGRUHFAPFX-UHFFFAOYSA-N
rxn:2:76018:169873,CCc1cccc(C)c1-n1cnc(CNC(C)c2cccc(-c3cccc4ccccc34)n2)n1,SINDVYJWVSMWAI-UHFFFAOYSA-N
rxn:2:106849:164525,COc1ccc(-c2cc(NC(C)c3c(C)[nH]c(-c4nc(C)no4)c3C)ccn2)cc1,AVORWLHNWZHUJO-UHFFFAOYSA-N
rxn:2:139969:146544,COc1cccc(C(Nc2cccc3nn(C)nc23)c2ccc(OC)c(OC)c2)c1,WZNZHKLBSDYDCN-UHFFFAOYSA-N
rxn:2:77491:172933,CCc1cccc2c(C(Nc3nc(Cc4ccc(OC)cc4)c(C)o3)C3CCCCC3)c[nH]c12,OZDZYVCLPMAIAT-UHFFFAOYSA-N
rxn:2:106620:127402,CCOC1(CNC(CC)CC)CC1,UJCWDVAMOMNYPQ-UHFFFAOYSA-N
rxn:2:148764:117833,CCCC(CC)Nc1nc2ccccc2n1CC1CCCCC1,BTSREHOOSNPAID-UHFFFAOYSA-N
rxn:2:143648:108799,O=c1c(NC2CCN(c3ccncn3)CC2)cccn1Cc1cccnc1,SXDUZJDXTMDIQR-UHFFFAOYSA-N
rxn:2:141909:84863,CCOc1cc(C)c(NC(C)c2ccc(C3COCCO3)cc2)cc1C(C)C,SCKIGWIXZDTDST-UHFFFAOYSA-N
rxn:2:164584:140850,Cc1nc(-c2ncco2)oc1C(C)NCCc1cc(-c2ccc3c(ccn3C)c2)no1,QTSPCIHPKXHLCL-UHFFFAOYSA-N
rxn:2:78822:168490,CCn1ncc(-c2cc(C)ccc2OC)c(C(C)NCC2CC2C2CCOCC2)c1=O,VGMQEKPTGZUQBW-UHFFFAOYSA-N
rxn:2:72287:156686,CCC(NCc1cccnc1OC1(C)CCCCC1)c1ccc(-c2ccc3ncnn3c2)cc1C,NHFSHFPYOIHVNX-UHFFFAOYSA-N
rxn:2:159087:143805,Cc1nc2cc(CCCC(C)(C)NC3CCCc4cc(-c5cccnc5)ccc43)ccc2n1C,ZFOVDCHOOJRXDO-UHFFFAOYSA-N
rxn:2:154429:167523,Cc1ccccc1-n1ncc2c1CCCC2Nc1cc(=O)nc2c(C)cccn12,KRMTVVFATPRLNZ-UHFFFAOYSA-N
rxn:2:137924:88053,COc1cc(OC)cc(C(NC2(c3ccccc3OC)CCCC2)c2ncco2)c1,DQEPZRJWBGARKD-UHFFFAOYSA-N
rxn:2:132039:151834,CCCC(C)(NC1CCCc2ccc(-c3cccc(-c4nnco4)c3)cc21)c1nc(C)c(C)[nH]1,HYTOSKUKLQKFFM-UHFFFAOYSA-N
rxn:2:129705:152083,CCc1ccc2oc(=O)c(C(C)Nc3ccc(N4CCC5CCCCC5C4)cn3)cc2c1,LZFBSXGTSGCIFL-UHFFFAOYSA-N
rxn:2:142242:78224,CCCC(C)(CNC(C)c1c(C)oc(C)c1C)C1CCCC1,MKAQGYWYPONZQX-UHFFFAOYSA-N
rxn:2:106921:156825,CCCc1cn(C)c(NC(C)c2ccc(-c3cc4cn[nH]c4cc3OC)c(C)c2)n1,SBQCCAFTJNULJT-UHFFFAOYSA-N
rxn:2:134412:153454,CCCc1nc(-c2ccc(NC(C)c3ccc(-c4cc(C)cnc4OC)c(C)c3)cc2)n[nH]1,DDGKTXOCDRUGDI-UHFFFAOYSA-N
rxn:2:164184:69111,CCc1ccc(C(Cn2nc(C)nc2C)NC2CC3CC4CC(C3)C2C4)cc1,WLGHSWZWJMQFAE-UHFFFAOYSA-N
rxn:2:74949:121272,COc1cc(NC2c3ccccc3CC2CN(C)C)ccc1OCC1CC1,IONOPHCYBGVLGN-UHFFFAOYSA-N
rxn:2:108350:69480,c1cnn(C2CCCC(Nc3nc(C4CCCCC4)no3)C2)c1,NPNSNDPLLWYWFJ-UHFFFAOYSA-N
rxn:2:164826:88604,CCn1ncc2c1CCC(NCc1cc(-c3ccc(C)cc3)ncc1OC)C2,KOLGBGHHSQFBMG-UHFFFAOYSA-N
rxn:2:70010:145023,Cc1nc2cc(CCCCNC3CCc4cc(-c5ccn6ncnc6c5)ccc4C3)ccc2[nH]1,HFLUKIYRERIFIV-UHFFFAOYSA-N
rxn:2:114889:158272,CCc1ccccc1[C@@H](C)NC(C)c1ccc(OCc2nc3ccccc3[nH]2)cc1,LVKSSSFBAXREBU-MUMRKEEXSA-N
rxn:2:69559:74270,Cn1ccc(N2CCC(NCC#CCOc3ccc4c(c3)OCO4)CC2)n1,IUVUCHHTYCRENW-UHFFFAOYSA-N
rxn:2:95890:154278,CCC1CC(CNC(CC)c2ccc(-c3ccc4ncnn4c3)cc2)CCO1,VUJKHXSGBPCMMQ-UHFFFAOYSA-N
rxn:2:105182:154046,COCCn1cc(-c2ccc3c(c2)CCC(NCCCc2ccc(C(C)C)cc2)C3)ccc1=O,APBHNDMCOPHUHE-UHFFFAOYSA-N
rxn:2:133380:134671,Cc1cc(C2CCCC2)nc(C(C)NCCC2CC2c2cccc(N3CCCCC3)c2)n1,FTMJCCVVXXOJBM-UHFFFAOYSA-N
rxn:2:123122:143161,Cc1ccnc(-n2ncc(C(C)Nc3ncn(-c4cccnn4)n3)c2C)c1,PLYZHLFBZKQNBN-UHFFFAOYSA-N
rxn:2:119901:150741,COc1cccc(C(NC2CCCC(CN(C)CC(C)C)C2)c2ccc(C)c(C)c2)c1,LHBUFJRUUOLYCA-UHFFFAOYSA-N
rxn:2:118669:161887,COc1cccc(CCC(NCC(OC)c2cc3ccccc3o2)c2ccccc2C)c1,IDMSGZYDKSTITK-UHFFFAOYSA-N
rxn:2:162219:77716,CC(CC1CCOC1)Nc1cc(=O)[nH]n1-c1ccccc1OC(C)C,PKUAJQCMGLJASM-UHFFFAOYSA-N
rxn:2:166241:90991,CCC(C)(C)C(NCC#Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1ccc(OC)cc1,OPDKRGYLCSXSRD-UHFFFAOYSA-N
rxn:2:110405:124291,CCC(NCC1CCCCn2cnnc21)c1cccc(OC)c1,JGKMLKOOEWTICS-UHFFFAOYSA-N
rxn:2:108514:142183,Cc1nncc(CNCC=N)c1C,LBPSXPFKVWRTOV-UHFFFAOYSA-N
rxn:2:101493:73318,CC(C)CC(Cc1ccc2ccccc2c1)NCC(c1ccc2ccccc2c1)C(C)C,FRXYTIRCUKJZHV-UHFFFAOYSA-N
rxn:2:127259:127484,CCC1(OC)CCC(N[C@H](c2ccc(C)c(C)c2)C2CCC2)CC1,VCTJXZMSRPNQNA-ORFBVSJDSA-N
rxn:2:116382:158931,COCOc1ccccc1C(NCC(c1ccc(C)c(C)c1)N1CCOCC1)c1cccnc1,RQGDWMSZSJQNFN-UHFFFAOYSA-N
rxn:2:109686:70907,CCC1(C)CC(NC(C)c2coc3cccc(OC)c23)c2ccccc2O1,OWFYRGOIZYESGV-UHFFFAOYSA-N
rxn:2:110594:156308,CCc1ccccc1-n1cnc(C(C)NCc2cccnc2N(CC)c2ccccc2)n1,WBUWHTOSLCBJFA-UHFFFAOYSA-N
rxn:2:79448:164446,COc1ccccc1N1CCCC(NC2CCCc3c2cnn3Cc2ccc(N(C)C)cc2)C1,JEPHLYQUIUWWLA-UHFFFAOYSA-N
rxn:2:153394:112458,CCO[C@@H]1CC(Nc2cc(CC)nn2Cc2cc(C)cc(C)c2)[C@H]1OC,ASGAKXKZYKDJIL-NYKYFDBJSA-N
rxn:2:125116:94008,CC(NC1(Cc2ccc3c(c2)CCC3)CC1)c1cccc(-c2ccco2)c1,LZSVJLACCOUIEU-UHFFFAOYSA-N
rxn:2:167230:97325,Cc1cc(=O)[nH]c(-c2cccc(CNC3CCCN(c4ncccn4)C3)c2)n1,GWCFZRVTAKXASG-UHFFFAOYSA-N
rxn:2:67641:114309,CN1CCN(CC(NCC2(Cc3ccccc3)CCCCC2)c2cccn2C)CC1,TUJKGMCKFNOLFV-UHFFFAOYSA-N
rxn:2:157527:74688,Cc1ccc(Cc2nc(C)cc(CNC(C)c3ccccc3-c3cnn(C)c3)n2)cc1,GZFBEHQPAQDAOI-UHFFFAOYSA-N
rxn:2:162068:124480,CCn1cc(-n2ncc(NC(C)c3ccc4c(c3)CCOC4)c2C(C)C)ccc1=O,DIPLBLCMDMSJPY-UHFFFAOYSA-N
rxn:2:84330:148646,COc1cc(-c2ccc3c(c2)C(Nc2cc(-c4cncc(C)c4)nn2C)CCO3)c(OC)nn1,PNCMBQLPCBAXCO-UHFFFAOYSA-N
rxn:2:131623:102809,COc1ccccc1C(NCc1nn(-c2ccccc2)c2c1CCC2)C(C)CN(C)C,HKNIGDCHWBQUCF-UHFFFAOYSA-N
rxn:2:112779:149971,Cc1ccc(C(C)CNC(C)c2cc(-c3ccnc(N4CCN(C)CC4)c3)ccn2)nn1,LBVPEXCCWRFHHA-UHFFFAOYSA-N
rxn:2:125005:171934,CCCC(CNC(C)c1ccc(-c2cncc3ccccc23)c(C)c1)c1nc2ccccc2o1,KHHLOFHOAIIKMD-UHFFFAOYSA-N
rxn:2:133829:87135,Cn1ccnc1CC(NC1CCCC1Cc1cccc2c1OCCO2)c1ccccc1,FHFPBZAWAPADNR-UHFFFAOYSA-N
rxn:2:98222:98801,CC12CCC(NC3CCC3)(CC1)C2,IAHYMIPWTLBDQR-UHFFFAOYSA-N
rxn:2:74457:153044,CCc1ccc(OC)c(C(Cc2ccncn2)NCC(C)c2nc(C(C)C)nn2C)c1,RXZNTFBZFUOOOS-UHFFFAOYSA-N
rxn:2:136939:102344,CN1CCC(CNC(COc2ccccc2)c2cncnc2)(N2CCCCCC2)CC1,FBQYXVZIXMXTKN-UHFFFAOYSA-N
rxn:2:171328:81067,Cc1ccc(C)c(-c2cc(NC(C)c3ccn(C4CCCCC4)n3)c3ccccc3n2)c1,DXLVIISNHMLFNA-UHFFFAOYSA-N
rxn:2:141211:111009,COc1nc(NC(c2ccccn2)c2c(C)cccc2C)c2ncnc-2n1C,JQVASNVZMMMBTR-UHFFFAOYSA-N
rxn:2:110152:107956,Cc1ccc(-c2ccc(C(C)NC3CCN(c4nc5c(c(=O)[nH]4)CCC5)CC3)cc2)cc1,OCTFYCKJOYDAKF-UHFFFAOYSA-N
rxn:2:164947:85254,Cc1cc(C(C)NC2CCCN3CCCCC23)cnc1OCc1ccccc1,NLWVINLITVUXNV-UHFFFAOYSA-N
rxn:2:85540:82366,CCc1nnc([C@H](Cc2ccccc2)NC2CCCC(F)(F)C2)o1,BFNAVFSMKZREGG-LOACHALJSA-N
rxn:2:90724:153007,CCc1nn(CCCc2ccccc2)c2c1C(NC(C)Cc1nc(C)c3n1CCC3)CCC2,JASNILJFYIUOSC-UHFFFAOYSA-N
rxn:2:108422:144172,CC[C@@H](NC(C)c1ccc2nc(C)ccc2c1)c1ccnc2ccccc12,CATYMIBUCVUNLG-IVAFLUGOSA-N
rxn:2:77429:136278,CCn1ncc2c1CCCC2Nc1cn2cc(C3CCCC3)nc2cn1,SWUVDQVPTFECDU-UHFFFAOYSA-N
rxn:2:99166:78670,Cc1cc2c(n1C1CCC1)CC(C)(C)CC2NC(C)c1cnn(-c2cnccn2)c1,FGEPKZFDRSDLDV-UHFFFAOYSA-N
rxn:2:94030:90674,CCOc1ccccc1C1CCCC1Nc1c(OC)ncnc1OC(C)C,VQEPBSDTFVQXRH-UHFFFAOYSA-N
rxn:2:76540:76956,CC1(C)C[C@H](CNCC2CCO2)O1,GVLVTVMTKKWBMF-YGPZHTELSA-N
rxn:2:138179:172435,Cc1ccc(C(Nc2c(C)c(-c3ccnnc3)nn2C)c2ccc(C)c(C)c2)cc1C,YMFYBOGOBFYDEP-UHFFFAOYSA-N
rxn:2:104685:94288,Cc1cc(C(C)Nc2ccccc2-c2nnc(C3CC3)o2)on1,DWYZWPNUDZXAPR-UHFFFAOYSA-N
rxn:2:158169:129185,CCC1Oc2ccc(C(C)C)cc2C1Nc1n[nH]c2ccc(-c3ccncc3)cc12,FWQBCOXBIVANKW-UHFFFAOYSA-N
rxn:2:80462:131819,CCN1C(C)CCCC1CNCc1cncc(-c2ccnnc2)c1,CKSWVFDIUKWCMB-UHFFFAOYSA-N
rxn:2:155331:87401,CCc1cc(NC(C)c2cccc(OCC3CC3)c2)n(-c2cncc(OC)c2C)n1,SPSBFGQJMCJZHJ-UHFFFAOYSA-N
rxn:2:74268:134317,CCn1nc(C)c(-c2ccc(C)cc2)c1NC(CCC(C)C)Cc1cccc(C)c1,OZMIVRRWEAABCF-UHFFFAOYSA-N
rxn:2:127050:71364,CCC(CN1CCN(c2ncccn2)CC1)N[C@@H](C)c1c(C)nn(CC)c1C,XCTJZDIPLNFFSM-UCFFOFKASA-N
rxn:2:114606:143344,Cc1ccc(C)c(C(C)(C)CCCNC(c2ccc3ncn(-c4ccccc4)c3c2)C2CC2)c1,KHILXHXPOJEESR-UHFFFAOYSA-N
rxn:2:156293:164073,CCc1nn(-c2cc(C)cc(C)n2)c(NC2CCc3cc(Oc4ccccc4)ccc32)c1CC,KKDNKELSDMIBRI-UHFFFAOYSA-N
rxn:2:121819:70733,Cc1cc(C)n(-c2cccc(CNC(CCCc3c(C)c(C)cc(C)c3C)C(C)C)c2)n1,WLPFSCDTIJHVMH-UHFFFAOYSA-N
rxn:2:83489:152318,CC(C)C(NC1(c2ccncn2)CCCCC1)c1ccc(-c2n[nH]c3ccccc3c2=O)cc1,VGKXQDCGXAKRIG-UHFFFAOYSA-N
rxn:2:107527:153395,Cc1ccc(C(N[C@H](CC2CC2)c2ccccn2)c2ccncc2)cc1C,PLXPISBGXCCYOQ-MIHMCVIASA-N
rxn:2:158344:172309,Cc1ccc(C)c(Oc2ccc(C(C)Nc3nc(-c4ccc5c(c4)CCO5)c(C)o3)cc2)c1C,KKKAKJQWMNJICC-UHFFFAOYSA-N
rxn:2:103566:130181,Cc1cccc(C(COCC2CCCCC2)Nc2cc3c(c4ccccc24)CCC3)c1,FQIZJLJNORRTMV-UHFFFAOYSA-N
rxn:2:67370:151536,CC(C)Oc1ncc(-c2ccnc(C(C)NCCn3ccc(-c4ccccc4)n3)c2)cn1,ZIZFJXSXAOYWGG-UHFFFAOYSA-N
rxn:2:130506:87300,CC1CCC(Nc2c([C@H](C)C3CC3)ccc3c2CC3)C(C)C1,MFSTVZKGCOQOAJ-NHMCCKQCSA-N
rxn:2:148090:87491,CCC[C@H](NC(CN(C)C1CCCCC1)c1ccc[nH]1)c1c(OC)ccc2ccccc12,GVIBKHFAJFJNBY-PMCHYTPCSA-N
rxn:2:125201:172422,CCN1Cc2ccc(NC(c3ccc4ccc5cccc6ccc3c4c56)C3CC(C)C3)cc2C1,MVRHERUZAFKWCD-UHFFFAOYSA-N
rxn:2:93460:166989,Cc1ccc2ncc(-c3ccc(C(C)Nc4ncnc5nnn(C)c45)cc3C)n2c1,FAJBPCQXQFFWAR-UHFFFAOYSA-N
rxn:2:107319:160676,CCC(NC(Cc1ncc[nH]1)c1cn[nH]c1)c1ccc(-c2ccc3cnn(C(C)=O)c3c2)cc1,JIFLHBAEIXIVCH-UHFFFAOYSA-N
rxn:2:89229:145153,CCC(NCc1cnn2c1CCCC2)c1cccc(-c2ccnc(OC)c2)c1,JJMYZNNGUDKQHE-UHFFFAOYSA-N
rxn:2:110303:169539,CC(C)n1ccc(CNC2c3ccccc3-c3ccc(-c4ccc5cn[nH]c5c4)cc32)n1,RTLOKARMMUXIHD-UHFFFAOYSA-N
rxn:2:107533:157481,COc1ccc(C(Nc2cc(C)n(-c3ccccn3)n2)c2cccc(CN3CCCC3)c2)cc1,OGTINDFOFXSUMK-UHFFFAOYSA-N
rxn:2:161381:132673,COC1CCN(CC(Nc2c(C(C)C)c(C)nn2-c2ccc(C)cc2C)c2ccn(C)c2)CC1,IBSOTHZFWUPWSP-UHFFFAOYSA-N
rxn:2:164869:77258,Cc1nc(C(C)NC(CN(C)C2CC2)c2cccc3ccccc23)c(C)n1C,WZWIPQAXQMUAPO-UHFFFAOYSA-N
rxn:2:71977:157797,CCC(C)OC1(CNC(C)c2cccc(-c3cc4ccccc4oc3=O)c2)CCC(C)CC1,MTNOUJNFBZQMQQ-UHFFFAOYSA-N
rxn:2:129544:157285,COc1ccc2c(c1)c(C(C)NC1(CN3CC[C@@H](C)C3)CCC1)c(C)n2Cc1ccco1,AYHPUWQANDDOCL-FIWHBWSRSA-N
rxn:2:112367:170343,Cc1c(-c2ccc(C(NC3CC34CCC(C(C)C)CC4)C(C)C)cc2)ccc2nccn12,ACYVGPBTVROXGP-UHFFFAOYSA-N
rxn:2:83324:136400,CC1CN(CC(F)(F)CNC2COc3cnccc32)C(C)CO1,XULPIRDWSSYOIC-UHFFFAOYSA-N
rxn:2:146403:115410,CC(C)Cc1nc2ccccc2c(=O)n1NC(C)c1cnoc1,JQGFZKDYCGGDOY-UHFFFAOYSA-N
rxn:2:154118:117776,CCCC(C)CC(Nc1cnc2[nH]cc(-c3cccc(C)c3)c2n1)C1CCCC(C)C1,VFJKOHPXEUUKAS-UHFFFAOYSA-N
rxn:2:83066:99664,COc1cc(NC2CCCC3(CCc4ccc(C)cc43)C2)ccc1-n1cnnc1,PNJZTIOPPUFQQQ-UHFFFAOYSA-N
rxn:2:68495:72443,C[C@H]1CC(NC2CCCC2CCc2ccccc2)C[C@H](C)N1Cc1ccccc1,IGFLKJNGIFVXLD-WLYPJMAESA-N
rxn:2:133978:127742,CCC(C)NCCCc1nc[nH]n1,FFENDHHQCNOPEI-UHFFFAOYSA-N
rxn:2:67637:151604,Cc1noc(C(NC(C)c2cc3c(o2)CCc2cn[nH]c2-3)c2ccccc2)n1,GBBSMYYMYIAYLE-UHFFFAOYSA-N
rxn:2:124498:156503,COc1ccc2ccnc(CCC(C)NC3(c4cccnc4)CCOC3)c2c1,SVVHRTYCNVIBAE-UHFFFAOYSA-N
rxn:2:125227:71520,COc1c(C)cc(N(C)C(C)CNC(C)CCC2CCCCCC2)cc1C,JOEFSWREMJAEAF-UHFFFAOYSA-N
rxn:2:103987:164921,CN1CC(NC(c2ccccc2)c2ccc(-c3cnn4cccnc34)cc2)C(C)(C)C1,VJGDWFBMKIYMHC-UHFFFAOYSA-N
rxn:2:87434:142183,N=CCN[C@H]1CCN(CC2CC2)C1,JLHMYSBCRXWAQM-JTQLQIEISA-N
rxn:2:137623:170763,CCC(C)c1ccc(-c2ccc3c(c2)CCCC3Nc2cc(-c3ccnc(C)c3)nn2C)cc1,HTUAIJDWNVEEKR-UHFFFAOYSA-N
rxn:2:95197:82482,CCC(CN1CCN(C(C)(C)C)CC1)NCCC1CCCC1,LYSXBZVKWGYYJJ-UHFFFAOYSA-N
rxn:2:141771:165071,Cc1cccc(C(NCC2(OCC3CCCCC3)CCCC(C)C2)c2ccnc3ccccc23)c1,PQCGDLFPAVJCPE-UHFFFAOYSA-N
rxn:2:138473:66128,Cc1cccc(N2CCC(N[C@@H]3CCCC[C@H]3Oc3ccccc3C)C2)c1,DTCRKFYSUPHIFK-ATLRVMQYSA-N
rxn:2:97289:130887,CCc1ccc(C(CCN2CCOCC2)NCC(C)(C)c2ncc(-c3ccc(C)cc3)[nH]2)cc1,URHPDSPPURFZME-UHFFFAOYSA-N
rxn:2:139182:88955,Cc1ccc(C(C)NCC(c2ccco2)N(C)C2CCOCC2)[nH]1,PRIFVDRTGMYQPB-UHFFFAOYSA-N
rxn:2:118819:95618,FC1COCC(NC(c2ccccc2)C2CCC(F)(F)CO2)C1,YLMNPBSROKVWBV-UHFFFAOYSA-N
rxn:2:165347:130674,CCn1cc(NC(CCC(C)C)Cc2ccncc2)c(=O)n(Cc2ccccc2)c1=O,XHDHZEBCTGMSEK-UHFFFAOYSA-N
rxn:2:150834:119141,Cc1nc2ccc(C3C(CNC4CCC4Cc4ccccc4)C3(F)F)cc2o1,JYQLDBKWXBGLAR-UHFFFAOYSA-N
rxn:2:133502:161113,Cc1ccc(NC(C)c2c(C)oc(-c3ccccc3)cc2=O)c(C2CCCCC2)c1,MOGOJNWEPXLJSS-UHFFFAOYSA-N
rxn:2:74360:152638,COc1ccc(-c2nc(C)cc(N3CCC(NC(C)CN4CCN5CCCCC5C4)CC3)n2)cc1,GTUXUQBXUOUVJU-UHFFFAOYSA-N
rxn:2:76662:163814,CCCCC(NC1COc2ccc(-c3cccc4[nH]ncc34)cc21)c1cccc(C)c1C,CIIAMLVPRKJYIQ-UHFFFAOYSA-N
rxn:2:155235:157280,CCC(Nc1ccc(-c2cc3cn[nH]c3cc2C)cn1)c1ccc(-c2ccc(OC)nc2)cc1,PDPMIPXCUYPWIG-UHFFFAOYSA-N
rxn:2:76879:118602,CN(C)c1nc(CNC2CCC(F)(F)CC2F)c2ccccn12,KBBOIUOLXNVUFV-UHFFFAOYSA-N
rxn:2:101587:137982,CCC(NC(c1ccccc1)C(C)C)c1c[nH]c2ccccc12,FGKCCWVUGYMRGN-UHFFFAOYSA-N
rxn:2:128178:157007,CCOc1cc(C)c(-c2cnc(C(C)Nc3c(CC)cnn3C(C)C3(C)CC3)nc2)cn1,KFNAXKGJOPWKGZ-UHFFFAOYSA-N
rxn:2:108490:162725,COCC(C)(C)c1ccc(NC(C)c2cc(C)ccc2-c2cnc(N(C)C)nc2)cc1,MTIFCQXGOISAHV-UHFFFAOYSA-N
rxn:2:108197:113969,Cc1ccc(C)c(C(C(C)NC(Cc2ccncn2)c2ccc[nH]2)N2CCCCC2)c1,MYHHJMRZIMORRI-UHFFFAOYSA-N
rxn:2:106308:150735,Cc1cc(C(Cn2cncn2)NC2c3ccccc3CCC2N(C)C(C)C)c(C)n1C,OWJXLFUYZONQIC-UHFFFAOYSA-N
rxn:2:99771:144172,Cc1ccc2cc(C(C)Nc3cc(=O)n4cc[nH]c4n3)ccc2n1,CSOXAVSUBGMBGG-UHFFFAOYSA-N
rxn:2:110921:149078,CCCc1ccc(C(Nc2cn(C)nc2Oc2ccc(C(C)C)cc2)c2cccc(C)n2)cc1,JCTYBVIZXOTIDQ-UHFFFAOYSA-N
rxn:2:73771:120672,O=c1cc(-c2cc[nH]c2)cc(NC2CCCC23CCCN3Cc2ccccc2)[nH]1,FJHOUCDMVXXJPG-UHFFFAOYSA-N
rxn:2:89841:170850,COCc1cccc(-c2ccc3c(c2)C(NC2CCc4ncncc4C2)CCC3(C)C)c1,WQGQMVHYYWGUQQ-UHFFFAOYSA-N
rxn:2:164191:80881,Cc1cccc2nc3n(c(=O)c12)CCC3NC1CCC(C(C)(F)F)CC1,SRDCSHNFIUJUHA-UHFFFAOYSA-N
rxn:2:89915:147973,CCCC(NC(CC(C)(C)C)c1ccco1)c1ccc(-c2cncnc2OC)cc1,QLEAAJDNYRJGHX-UHFFFAOYSA-N
rxn:2:90500:148407,COc1ccc2[nH]cc(C(CC(C)C)NCC3CC3c3cc(C)ccn3)c2c1,NOPZFAHBDBOKCZ-UHFFFAOYSA-N
rxn:2:94575:149750,CC(C)CCC1(NC(C)c2ccc(-c3ccc4c(c3)ncn4C)c3c2OCO3)CC1,YIBGCWQNRJUYSW-UHFFFAOYSA-N
rxn:2:166725:151188,Cc1ccc2[nH]c3c(c2c1)C(C)CCC3NC(C)Cc1cc(C)c2nc(C)ccc2c1,MGKBFKSJHSXFCZ-UHFFFAOYSA-N
rxn:2:105454:160479,CN(C)CCn1nc(C2CCCCC2)c2c1CCCC2N[C@@]12CCC(F)(F)[C@@H]1C2,BWOGAOFXRJQMBG-VUVKHWMNSA-N
rxn:2:143293:136940,CCCC(NCc1cn(-c2ccc(OC)cc2OC)cn1)C(C)(C)C,TYPBLBZWIBYPAX-UHFFFAOYSA-N
rxn:2:111897:83690,COc1cccc(CC2(NC(C)CCC(C3CCOCC3)N(C)C)CC2)c1,ZFBMYEFXNPXMNI-UHFFFAOYSA-N
rxn:2:115894:170372,COc1ccc(C)cc1-c1ccc(C(C)NCCn2c(C)nnc2CC(C)C)cc1C,BCHIPVUSMPXEKW-UHFFFAOYSA-N
rxn:2:76871:163600,CCCC(NC(C)(C)c1nc2ccccc2o1)c1ccc(-c2c[nH]c(=O)c(C)c2)cc1,ZRIRDKATTFAZJE-UHFFFAOYSA-N
rxn:2:125017:71876,CC(Oc1ccccc1)C(N[C@H]1CCN(Cc2ccccn2)C1)c1ccccc1,IQPIOESBIYMPLT-KOXWRSSLSA-N
rxn:2:72546:169770,CCc1nn(C)cc1C1(NC2CCc3c(-c4ccc(CN(CC)CC)cc4)cccc32)CC1,INZDWDIMODQDKQ-UHFFFAOYSA-N
rxn:2:90057:81067,CC(NCC1CN(C)CC(C)(C)CN1c1ccccc1)c1ccn(C2CCCCC2)n1,HTBJNRYMVXOYFB-UHFFFAOYSA-N
rxn:2:153054:172915,CN(Cc1ccc2[nH]c(=O)oc2c1)C(C)(C)CNC1c2ccccc2-c2c1ccc1ccccc21,LPOLRCFEZSCVCS-UHFFFAOYSA-N
rxn:2:151146:132054,CCCc1cccc(C(C)NCc2ccc(-n3ccnc3-c3ccccc3)cc2)n1,XESDYGJPTCBCHB-UHFFFAOYSA-N
rxn:2:97695:66756,Cc1cccc(Cn2cc(NC(C)c3cc(C4CC4)nn3C(C)C)nn2)c1,XCTRDUDCAHTHIB-UHFFFAOYSA-N
rxn:2:148544:120334,CCc1ncc(C(C)Nc2ccc(C)c(-n3nnnc3C3CCC3)c2)c(C)n1,CKBUQDBGLBXFEM-UHFFFAOYSA-N
rxn:2:140604:78007,c1ccc(Cc2ccc(NC(c3ccccc3CN3CCCC3)C3CC3)cc2)cc1,BLDBTAOBAMBIBM-UHFFFAOYSA-N
rxn:2:119022:164771,CCn1cc(CNC(Cc2ccc(-c3cncnc3)cc2)c2cccnc2)c(C2CCOCC2)n1,VTQGHZOYOJKQIB-UHFFFAOYSA-N
rxn:2:165132:136252,CCCC(C)N1CCCC1CNc1c(C2CCC2)c(C)nn1-c1cccnc1,HPLSWXRLDVZPPL-UHFFFAOYSA-N
rxn:2:73721:140137,CC1(C)OCC2C(NCCOc3cccc4c3CCCC4)CCC21,AXKXEMKNRIWONT-UHFFFAOYSA-N
rxn:2:96435:100351,COCCC(NCC1(c2ccc(C)cc2)CCOCC1)c1ccc(C)o1,JTSGGTLPEHFFQF-UHFFFAOYSA-N
rxn:2:122984:149815,Cc1nc(-c2noc(CNC(C)c3cnc4c(c3)c(C)nn4C)n2)n(C)c1C,HNBFBXHDRIBSOB-UHFFFAOYSA-N
rxn:2:156719:160296,Cc1ccccc1-n1nc(C2CC2)c(C)c1NC(c1ccc(-c2c(C)n[nH]c2C)cc1)C(C)C,ZIQHAFPBRHIPHU-UHFFFAOYSA-N
rxn:2:127210:83305,COC(CNc1cnn(CC2CCCC2)c1CC1CCC1)CC(C)C,ZUSBJSDZWMELTQ-UHFFFAOYSA-N
rxn:2:167269:95801,COc1ccccc1-c1nnc(C2(NC(C)c3ccc(-c4cc[nH]c4)c(C)c3)CC2)o1,JYGDIYWDWSZSDF-UHFFFAOYSA-N
rxn:2:77628:166787,COc1cncc(-c2ccc3c(c2)C(NCC(c2cccnc2)N(C)C2CCCN(C)C2)CC3)c1,AEBFSGAOSPOQTC-UHFFFAOYSA-N
rxn:2:159039:127675,COc1cccc(-n2nnc(C(C)NC3c4ccc(OC)c(OC)c4CC3C)c2C)c1,GYUDZERZRKTKIC-UHFFFAOYSA-N
rxn:2:160632:67790,CC(C)CC(Nc1ccc2nc(-c3cccnc3)cn2n1)c1cc2ccccc2o1,YELAFDACQBWNQD-UHFFFAOYSA-N
rxn:2:152559:156440,Cc1nc2ncc3c(=O)n(CCNC4CCc5c4[nH]c4c(C)cccc54)ccc3n2n1,OQBHPTVCJJINAE-UHFFFAOYSA-N
rxn:2:92505:162044,CCC(NC(C)c1ccc2oc(=O)n(Cc3ccccc3)c2c1)c1cnc[nH]1,VHBSYWGQNNFWPG-UHFFFAOYSA-N
rxn:2:103797:157345,COc1ccc(-c2cnc(N(C)C)nc2)c(C(C)Nc2cnc3c(C)cc[nH]c2-3)c1,NQPFYSHKMQEINY-UHFFFAOYSA-N
rxn:2:142098:151293,COCC(C)n1cc(C)c(NC2CCc3c(-c4ccc(N5CCOCC5)cc4)cccc32)n1,ARCOZOYRTLMYLR-UHFFFAOYSA-N
rxn:2:119489:172573,Cc1ccc(-c2ccnn2C2CCCC2)c(C(C)Nc2c3c(nn2CCC(C)C)CCC3C)c1,VMRANINIQYYJIL-UHFFFAOYSA-N
rxn:2:120403:171189,Cc1ccc(C(NCC2CCCOCC2)c2ccccc2CN2CCCC2)c(C)c1,QZPYEOUSTJBFID-UHFFFAOYSA-N
rxn:2:133145:127742,CCC(C)NCC(OC)C1CCC1,HEVAEFOLHWQTGT-UHFFFAOYSA-N
rxn:2:126639:124882,Cc1ccc2c(n1)OCC2Nc1c(C)ccnc1OCC1CC1,LZOWJECQWKVXKW-UHFFFAOYSA-N
rxn:2:102348:132034,Cc1cc2c(cc1C)C(NC(c1ccccc1)c1n[nH]c(CC(C)C)n1)CCC2,AIVUTHRYNLFAGZ-UHFFFAOYSA-N
rxn:2:89265:156454,CCOc1ccc(-c2ccc3c(c2)C(Nc2cc(C)c(C)cc2OCCN(C)C)CO3)c(OC)c1,XWOJEHXHSMCAIW-UHFFFAOYSA-N
rxn:2:124655:171938,c1ccc(C(Nc2nncc3occc23)c2ccccc2-c2cccc(C3CC3)c2)cc1,GAVAPINZVRTWQQ-UHFFFAOYSA-N
rxn:2:85734:108375,CC(C)(C)C(NCC1(C2(c3ccncc3)COC2)CC1)c1nccn1C1CC1,JOLRWYBPGRMZSP-UHFFFAOYSA-N
rxn:2:138381:148415,CC(C)C(NCCOc1cc(N2CCC2)ncn1)c1ccc(-c2cnccc2N(C)C)cc1,BJCROOBHTKDCHW-UHFFFAOYSA-N
rxn:2:95664:171217,CC(C)c1cccc(-c2ccc3c(c2)C(NC2COCCC24CCCO4)c2ccccc2-3)c1,BZCMPHUGRWKBKC-UHFFFAOYSA-N
rxn:2:79638:85280,CCCO[C@H]1CC[C@@](C)(N2CCC(NCCCOc3ccnc4ccccc34)CC2)CC1,FYTDSELCGFZESO-KICRTILUSA-N
rxn:2:84500:169235,Cn1cc(O[C@@H]2CCC[C@@H]2NC2CCc3cccc(-c4ccc(-c5ccccc5)nc4)c32)cn1,GCPWAQWWAARZDF-RSTHSURTSA-N
rxn:2:155501:149458,CCc1cc(-c2nn(C)cc2CNC(c2cc(C)cc(C)c2)c2ccccc2C)ccc1OC,XILALHLPKQTOIR-UHFFFAOYSA-N
rxn:2:102285:98692,CCCCOc1ccc(C(C)Nc2nc(C)cc(OC)n2)cc1,HYYGLFOPPPHRGB-UHFFFAOYSA-N
rxn:2:161183:135408,COc1ccc(CCc2nccn2C)cc1NC(C)c1nc2c(OC)cccc2[nH]1,VSRFOFBXYPXJMI-UHFFFAOYSA-N
rxn:2:121329:122316,c1ccc(Cc2cncc(NC[C@H]3CCCCN3Cc3ccccc3)c2)cc1,VOMLARBSZZKNKL-RUZDIDTESA-N
rxn:2:90560:127402,CCC(CC)NCC1(N(C)Cc2ccc(C)cc2)CCCCC1,YZDXJPZOXWNMJH-UHFFFAOYSA-N
rxn:2:125782:144280,Cc1cc(C)c2c(c1)OCCC(CN1CCCCC1)C2NCCCc1cc2cn[nH]c2cc1C,PJEHWBULVPITQS-UHFFFAOYSA-N
rxn:2:81376:160090,Cc1cc(C)cc(C(Nc2nccc(C(C)n3cncn3)n2)c2ccc3c(c2)CCO3)c1,JKYAXCJNWFWWOC-UHFFFAOYSA-N
rxn:2:161769:168323,CCc1cc(NC(c2ccccc2)c2ccc(N(C)C)nc2)n(-c2cnc(C)cc2C)n1,HRXWQTAANUDUPC-UHFFFAOYSA-N
rxn:2:94651:170495,CCCOc1ccc(-c2ccc3c(c2)CCCC3NOc2ccc(C(C)(C)C)cc2)cn1,CFCBIRCBWRBNNA-UHFFFAOYSA-N
rxn:2:126097:172059,c1ccc(-c2ccc(-c3ccc4c(c3)C(Nc3nc(C5CC5)c[nH]3)CC4)nc2)cc1,RDVNHCGPDLEGOC-UHFFFAOYSA-N
rxn:2:124629:169156,CCOc1ccc(C(C)(C)C)cc1C(Cc1ccccc1)Nc1cnc2c(c1)CCO2,KGUKRGJAZWOJGF-UHFFFAOYSA-N
rxn:2:96360:172739,CC(NCC1CCC2(COC2)O1)c1ccc(-c2ccccc2Oc2ccccc2)cn1,WHYUUHPRABGJOX-UHFFFAOYSA-N
rxn:2:138439:73775,CC(C)CCc1nc2ccc(NC3CCCC(F)C3)cc2o1,GGESFYMYEXPNTM-UHFFFAOYSA-N
rxn:2:66945:170135,CCC(Nc1nn(C)c2c1CCC2)c1ccc(-c2ccccc2OC2CC2)cc1C,PCEFWLKCNSYNFO-UHFFFAOYSA-N
rxn:2:103297:79549,COc1ccccc1N1C2CC(C2)C1CNC(C)c1cc2c(nc1C)CCN(C)C2,HTCFDKHPLRCOAW-UHFFFAOYSA-N
rxn:2:104628:169745,COc1cccc(C2(NC3CC(C)(C)Oc4cc(OCc5ccccc5)ccc43)CCC2)c1OC,QYFAUWJEPISYFV-UHFFFAOYSA-N
rxn:2:120875:100495,Cc1nc(C2(NC3CCCN(c4cccc(C)c4C)C3(C)C)CCCC2)no1,UOHDMYWXEJUAMD-UHFFFAOYSA-N
rxn:2:81295:152202,Cc1nccc2c(NC3CCC(n4cc(-c5cccc6cn[nH]c56)cn4)CC3)c[nH]c12,WSSJNIFKUGLRDF-UHFFFAOYSA-N
rxn:2:127120:171484,Cc1ccc(NC(C)c2ccn(C(c3ccccc3)c3ccccc3)c2C)c(OCC(C)C)c1,KBTOHTYPQOYMDW-UHFFFAOYSA-N
rxn:2:80669:117932,COc1cccc(C(NC2c3ccccc3C3CN(C)CCC32)c2ncon2)c1OC,WEXCFNRDOAGCMH-UHFFFAOYSA-N
rxn:2:97465:169260,CCc1cccc(-c2ccc(C(Nc3nc4ncccc4[nH]3)C(C)C)cc2)n1,WECJJEMYGMXJPK-UHFFFAOYSA-N
rxn:2:74003:170233,COc1cc(C)c(-n2cc(NC(CC(C)C)c3ccc4oc(-c5ccco5)nc4c3)cn2)cn1,BDOPGYRSARYCBW-UHFFFAOYSA-N
rxn:2:114766:166453,COc1ccc(C)cc1CC1(C(C)NC(c2ccc(OC)c(OC)c2)c2cnccn2)CC1,SKFONJVSWSBHGQ-UHFFFAOYSA-N
rxn:2:75949:96903,c1ccc(CN2C3CCCC2CC(Nc2ccc(OC4CCCCCCC4)cc2)C3)cc1,QXIPDBFBBDBCRX-UHFFFAOYSA-N
rxn:2:108362:169735,CC(C)Oc1cc(CNC2CCCc3c(-c4ccc(-c5ccccc5)nc4)cccc32)nn1C,AITWASIUAUTXNA-UHFFFAOYSA-N
rxn:2:79487:162725,Cc1ccc(-c2cnc(N(C)C)nc2)c(C(C)Nc2ccc3ccc(=O)[nH]c3c2)c1,NPHYXDJZVKRUNP-UHFFFAOYSA-N
rxn:2:93589:78279,CCOC(CNC[C@H]1CCc2ccccc2O1)c1cccc2ccccc12,YBWGAKOFJIDRJY-CGHJUBPDSA-N
rxn:2:146314:138729,CCC(Nc1cc(C(C)(C)n2nccn2)nn1C1CC1)C(C)C,CTYDZTCXPIKANL-UHFFFAOYSA-N
rxn:2:90430:112825,CCC(C)n1nc(C)c(C(C)(C)C)c1NC1CCc2nc(N3CCOCC3)ncc21,BSWVINOBJHIJPP-UHFFFAOYSA-N
rxn:2:142828:120234,COc1cnccc1-n1nc(C(C)C)c(C)c1NC(c1cccc(C)c1C)C1CCCC1,VYJDDXWEZCPKKS-UHFFFAOYSA-N
rxn:2:82600:163239,Cc1c(-c2ccccc2)n[nH]c1NC(C)c1ccccc1-c1ccc2[nH]ncc2n1,WWPIGDPBTAWYJS-UHFFFAOYSA-N
rxn:2:73165:172468,CC1C(NCCN2CCC[C@H]2CN(C)C)CC(c2ccccc2)N(C)C1c1ccccc1,NRZUUVDTARKOKV-HIBBBJJDSA-N
rxn:2:111518:125333,CCC(Nc1cn(-c2cnc(OC)cc2C)nc1C)c1ccc(-c2cc[nH]c2)cc1,CTJFDTCOIYUWPT-UHFFFAOYSA-N
rxn:2:82423:127729,CCC(c1ccccc1)c1cc(NC2CC(C)(C)Cc3[nH]cc(C)c32)ncn1,BKMUAGWPIJSSMS-UHFFFAOYSA-N
rxn:2:72405:170231,Cc1nc(C(CNC(c2cn(C)c3ccc(C(C)(C)C)cc23)C2CCC2)c2ccccc2)[nH]c1C,HXZSJMIGRJHOCW-UHFFFAOYSA-N
rxn:2:106471:147601,c1ccc2c(c1)-c1ccc(-c3cnc4ncnn4c3)cc1C2Nc1ccnn1-c1cnccn1,BBRLXGFOQUCTCS-UHFFFAOYSA-N
rxn:2:89614:107641,CCOc1cccc(CC2CCCCC2NCc2ccc(-c3nccn3C)cc2)c1,JEUPHOVFXBSELN-UHFFFAOYSA-N
rxn:2:78254:146975,CCc1cn(C2CC2)nc1NC(c1ccccc1)c1ccc(N2CCN(C)CC2)nc1C,YHOBCTDWJOVJFH-UHFFFAOYSA-N
rxn:2:112904:127749,CCOc1nc(NC(CN(C)C(C)C)c2ccc(OC)cc2)nc2[nH]cnc12,BEBQJUNOWAUZHU-UHFFFAOYSA-N
rxn:2:137565:143634,Cc1cc(C)cc(C(C)n2cc(CNC(C)c3ncccc3-c3c(C)cc(C)cc3C)cn2)c1,YZGQMHBETKRQMI-UHFFFAOYSA-N
rxn:2:69239:169314,COc1ccc(CCCNC(C)c2ccc(-c3ccnc4c(OC)cccc34)c(C)c2)c(C)n1,BLBWRYUHCQNMKX-UHFFFAOYSA-N
rxn:2:85883:153825,CCc1ccc(-c2cc(C(C)Nc3ncc(OC4CC4)c(OC)n3)c(COC)o2)cc1,WFKSVFPLJOFRKA-UHFFFAOYSA-N
rxn:2:98620:144517,Cc1c(-c2ccnc(C(C)NCC3CC3c3coc4ccccc34)c2)ccc2c1cnn2C,WBRAVMCKEFAMNA-UHFFFAOYSA-N
rxn:2:73767:96135,CCC(NCc1cccc(OC)c1OC1CCCC1)c1ccnc(C)c1,OQLDARIWOLNDNX-UHFFFAOYSA-N
rxn:2:73100:156600,COCCOc1cc(NC(C)c2ncc(-c3c(C)cc(C)cc3C)cc2OC)n[nH]1,POYZMUYCCGQZAJ-UHFFFAOYSA-N
rxn:2:124859:132558,COCc1n[nH]c(NC2c3cccc(C)c3OC2C)c1-c1ccc(OC)cc1,VCKOROKJQXARQG-UHFFFAOYSA-N
rxn:2:66621:152469,Cc1cc2cc[nH]c2cc1CNC(c1ccccc1)c1cncc(-c2cccc3[nH]ncc23)c1,FOBMPAQWXQJQGP-UHFFFAOYSA-N
rxn:2:165330:122893,CCC(Nc1ccnc2[nH]c3ccccc3c12)C1CCCCN1Cc1ccccc1,TUKIPVGQQIGHFE-UHFFFAOYSA-N
rxn:2:164206:91387,CCCC(C)Cn1cnc2ccc(NC(CC)CC(C)(C)C)cc2c1=O,HDMSHEBTYFSFTM-UHFFFAOYSA-N
rxn:2:156122:163205,COc1ccc(-c2cnc(C(C)Nc3cc(-c4ccc(C)cc4C)cc(C)n3)cn2)c(OC)c1,PCBIHAORWOHTAS-UHFFFAOYSA-N
rxn:2:110079:172775,CN1C[C@H](CNC(c2ccccc2)c2ccc(-c3ccc4conc4c3)cc2)Oc2ccccc21,CIKXRBVJHCJXBW-PKMDPOOCSA-N
rxn:2:69118:115601,CN1CCN(Cc2cccc(CNC(c3cnoc3)c3ccon3)c2)CC1,BYTWUTGFSJKTSB-UHFFFAOYSA-N
rxn:2:122892:171056,Cc1ccc2cnn(C)c2c1NC1CCCc2cc(-c3ccc(-c4ccncc4)cc3)ccc21,VKVQUBQVJCYXRV-UHFFFAOYSA-N
rxn:2:123911:164701,COc1ccccc1C(NC(COc1ccccc1)C(C)(C)C)c1ccccc1CN1CCC1,NEQSPHCLZIJQGI-UHFFFAOYSA-N
rxn:2:159164:98801,Cc1cncc(C)c1-n1ncc(NC2CCC2)c1C1CCC1,XYLRCCIYBOZFNL-UHFFFAOYSA-N
rxn:2:136346:169275,CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2NCC1CCCN1c1cccnn1,CYEFTTADTJULEW-UHFFFAOYSA-N
rxn:2:75460:130341,CCCCC1Cc2ccccc2C1Nc1c(C2CC2)cnn1C(C)C1CCCCC1,AUWOSXBBQWNMTM-UHFFFAOYSA-N
rxn:2:148487:102419,CCCC(Cc1ccc2ccccc2c1)Nc1cccc2c1CN(Cc1ccccc1)C2,JGPZSAYPBWVMJX-UHFFFAOYSA-N
rxn:2:127387:158140,COc1cc(-c2ccc3c(c2)C(N[C@@H](C)c2cccnc2C)CCO3)c(OC)cn1,SRKJOITVCFVROA-BJQOMGFOSA-N
rxn:2:147917:112729,CC(C)c1cccc(C(Nc2ccc3[nH]c4nnc(C5CC5)n4c3c2)C2(C)CC2)c1,YNWAVGAZBDVDMF-UHFFFAOYSA-N
rxn:2:69645:164301,Cc1ccc2oc(C(Nc3nc(Cc4ccc(OC(C)C)cc4)c[nH]3)C(C)(C)C)cc2c1,ZLPXRPLJSWUAOG-UHFFFAOYSA-N
rxn:2:165343:128209,Cc1ccc(C)c(Oc2cc(C)ccc2CNC2CCC(C)OC2)c1,WBCCQKPSVDDMAR-UHFFFAOYSA-N
rxn:2:110608:98873,CC(C)(F)c1cc(NC2CC2)on1,GJCRNDXKBZIAPE-UHFFFAOYSA-N
rxn:2:71674:117056,CCC[C@@H](NC1CC(c2noc(C)n2)C1)c1c(C)c(C)c(C)c(C)c1C,UTHIZPZRTUMQDL-SOAGJPPSSA-N
rxn:2:112385:149653,CCC(CC)(CNC1CCc2ccc(-c3cncc(N4CCCCC4)n3)cc21)OC,LOMNSEKVTCKDCC-UHFFFAOYSA-N
rxn:2:111000:172267,Cc1cc(C)cc(-c2ccc(C(NC3(C4CCCC4)CCC3)C(C)C3CC3)cc2)c1,XFMYKYJWSBDPJE-UHFFFAOYSA-N
rxn:2:70715:162451,Cc1ccc2oc(C(NCc3nc4c(C(C)(C)C)cccc4[nH]3)c3ccccc3)nc2c1,DXGNASCAVJKREW-UHFFFAOYSA-N
rxn:2:119220:117975,CC1(C)CN(c2ccccc2)CCC1Nc1ccc(C2CCCCC2)nc1,ZJENFERSBYNDNM-UHFFFAOYSA-N
rxn:2:150759:138437,CC1Cc2c[nH]cc2C(Nc2ccccc2-c2nc3ccccc3c(=O)o2)C1,ZSUOMSYCRTZHRE-UHFFFAOYSA-N
rxn:2:96403:158066,CCn1c(-c2ccccc2C(C)NCC2CCCCN2CCn2ccnc2)nc2ccccc21,SQVRXUBWKSSAOM-UHFFFAOYSA-N
rxn:2:164653:96066,Cc1cc(CNC(C)c2c(C)[nH]c(C)c2C)n(Cc2ccc(C(C)C)cc2)n1,LVCIDJMUEKTLPR-UHFFFAOYSA-N
rxn:2:88115:172053,CCc1c(C)nn(CC)c1NC(C)c1ccc(-c2cccc(C#Cc3ccccc3)c2)cn1,ANVFWJKPEXCAIG-UHFFFAOYSA-N
rxn:2:94417:145413,CC(C)c1nc(CNC(C)c2cccc(-c3ccc(N4CCN(C)CC4)nc3)n2)c(C(C)C)[nH]1,IKCGXHQHCIWXQJ-UHFFFAOYSA-N
rxn:2:95334:138523,Cc1cccc(C2(CNC(c3ccccc3C(C)C)C(C)C)CCCCC2)c1,UEQVYPNASMUBQV-UHFFFAOYSA-N
rxn:2:149018:86866,Cc1ccc(OCc2cc(NC(C)CC3CC3)[nH]c(=O)c2)cc1,DGHHIORJUFIBLI-UHFFFAOYSA-N
rxn:2:141032:170884,C[C@H]1C[C@@H]1CNC1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21,WAOFQNPCMUIYKA-XTMLIUQKSA-N
rxn:2:144215:93708,C[C@@H]1CCCCC(Nc2cc(-n3ccc(-c4ccccc4)n3)ccn2)C1,MUVVWFKBDDUIOK-DUSLRRAJSA-N
rxn:2:70413:153182,CCc1c(NC(CC)c2ccc(-c3cnn(C4CCOC4)c3)cc2)cnc2c1CCCC2,BVNQNBBLKKGQOY-UHFFFAOYSA-N
rxn:2:125663:77671,CCc1nc(C(NC2CCC[C@H]2CC)c2ccccc2)n[nH]1,UJHUNUQXVMMLIX-BZOOQXSSSA-N
rxn:2:135755:157851,CCc1cccc2c(CCNC(c3cccc(C)c3C)c3ncccc3C)c[nH]c12,MYQHCIPAASNZFQ-UHFFFAOYSA-N
rxn:2:161560:125290,COc1cccc2c1OCC(OC)C2Nc1c(-c2ccccn2)nc2ccccn12,OHCRWSLZMQUXOH-UHFFFAOYSA-N
rxn:2:78693:148860,CCc1cnn(C2CN(C)C2)c1NC(C)c1ccc(-c2cc(-n3cc(C)cn3)ncn2)cn1,CVZXCNIEIGYIRV-UHFFFAOYSA-N
rxn:2:131374:85669,CC(C)c1c(CNC(C)c2cccc(CN(C)C)c2)cnn1CCC(C)(C)C,QBVZDYMFESEYJJ-UHFFFAOYSA-N
rxn:2:142636:146973,COc1ccc(-n2nc(CC(C)C)cc2NC2c3ccccc3-c3nc4n[nH]nc4nc32)cn1,WYFQFZUORUAUTL-UHFFFAOYSA-N
rxn:2:120858:138952,CC(CCC1CCCC1)NCc1cnc(C2C3CC4CC(C3)CC2C4)nc1,GUOBWFKECCBITH-UHFFFAOYSA-N
rxn:2:135819:123336,CCC[C@@H](NC(C)c1ccc(C[Si](C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1,DPSBIDHYNHDARF-GBAXHLBXSA-N
rxn:2:90114:170002,c1ccc(-c2ccc(-c3ccc4c(c3)CCC(Nc3cc5cc[nH]c5cn3)C4)cc2)nc1,KHVHEUOSANVDNJ-UHFFFAOYSA-N
rxn:2:115590:141518,CCCCOc1ccc(NC2CCOC3(CCN(C)CC3)C2)c2cccnc12,ZVZGUSKIIMMOMU-UHFFFAOYSA-N
rxn:2:82755:171020,Cc1c(C(C)NC(c2ccccc2)c2cncc(-c3ccccc3C3CC3)c2)cnn1C,SQNJLGIYAVGXJM-UHFFFAOYSA-N
rxn:2:77085:161929,COc1cccc(C(NCCC2CCc3ccccc3OC2)c2c(C)cccc2C)c1,DWEHSUUMDZKEMN-UHFFFAOYSA-N
rxn:2:141023:166794,Cc1ccc(C(NC(c2cccnc2)c2noc(C3CC3)n2)c2c(C)cccc2C)nc1,AWLQIQYXNOEVJI-UHFFFAOYSA-N
rxn:2:85492:90675,COc1ccccc1Oc1cncc(NC(C)CCc2c[nH]c3cccnc23)n1,RTSHTHFLYSTDSN-UHFFFAOYSA-N
rxn:2:114398:151546,CCc1cc(CNC(c2ccncc2)c2oc3ccccc3c2C)n(CC2CCC2)n1,FSCLIKFSKCVGGJ-UHFFFAOYSA-N
rxn:2:85843:75937,CCc1cc[nH]c1C(C)Nc1ccc(CCN2CCC(C)(C)CC2)cc1,YHIBQTVNTGFWJA-UHFFFAOYSA-N
rxn:2:91140:169560,CCc1nn(-c2cncc(C)c2)cc1NC(CCC(C)C)c1c[nH]c2c(CC)cccc12,UYKZCAOEKDASSO-UHFFFAOYSA-N
rxn:2:87551:145653,Cc1ccc2c(c1)c(CC1CCCC1NCC1CCc3nnc(C(C)C)n3C1)cn2C,QNBIYVIFQDGPDS-UHFFFAOYSA-N
rxn:2:92654:141207,c1cc2c([nH]1)COCC2NC1CCCN(Cc2noc(C3CC3)n2)C1,RNNMGZAPEOVPPN-UHFFFAOYSA-N
rxn:2:158360:131786,CCOc1ccc(Oc2cc(C)ccc2NC(C)c2cccc(C(F)C3CCN(C)CC3)c2)cc1,DRMJKYGTRSSFJM-UHFFFAOYSA-N
rxn:2:136881:150890,Cc1cnc2ccc(CCCC(C)Nc3cccc4c3CCCN4CC3CCOCO3)cc2c1,WXHAFGQCYZOAOS-UHFFFAOYSA-N
rxn:2:80272:165776,CC(C)c1nn(C2CCCC2)cc1CNC(c1ccco1)c1cccc2ccccc12,ODHIQMVGRKRHJB-UHFFFAOYSA-N
rxn:2:106010:109006,COc1cccc(C(CNC(c2nccn2C(C)C)C2CCCOC2)N2CCOCC2)c1,WTDJLSBPPHUBAP-UHFFFAOYSA-N
rxn:2:87787:170206,CCCn1nc(NC(c2ccccc2)c2ccc3c(c2)ncn3-c2ccccc2)cc1C1CC1,DCLPACKVADRZMG-UHFFFAOYSA-N
rxn:2:72525:169987,COCCc1cc(NC(C)c2c(C)cc(-c3cc4ccccc4n3C)cc2C)n(C)n1,UNCTXOUYOMVUIM-UHFFFAOYSA-N
rxn:2:86959:164567,COc1cccc(-c2ccc3c(c2)ncn3C)c1C(C)Nc1nc(=O)nc(C2CCCCC2)[nH]1,QBMKYMLXSRBTEX-UHFFFAOYSA-N
rxn:2:72489:166709,Cc1ccc(-c2nnc([C@H](C)NC(c3ccc(OC(C)C)cc3)c3ncccc3C)o2)cc1,OVATXNPDMDRDPK-JINQPTGOSA-N
rxn:2:125613:173155,COc1cccc(C(CCc2cc(C)cc(C)c2)Nc2cc(C)nn2-c2cccnc2C(C)C)c1,SCOQQNIMVDKXLB-UHFFFAOYSA-N
rxn:2:73395:104794,CCc1ccc(CC(NC(C)c2cn[nH]c2)c2ccc(C)cc2)cc1,JSMGKKIZSFMXCO-UHFFFAOYSA-N
rxn:2:66201:158784,COc1cccc(C(NCc2ncccc2N(C)C)c2ccccc2CN2CCC2)c1,UVPNYLNMTFRUNZ-UHFFFAOYSA-N
rxn:2:114302:148670,COc1ccc2cccnc2c1NC(C)c1ccc(-c2cnc3nccn3c2)c(C)c1,HUEMFIDNWPQVRV-UHFFFAOYSA-N
rxn:2:103607:112099,CC1CC(NCc2ccc(OCC3CCC3)cc2)CCC1(C)C,YFKZZFOWQRVXOM-UHFFFAOYSA-N
rxn:2:84703:150592,CCC(C)(CNC1CCCc2ccc(-c3ccnc4[nH]ccc34)cc21)N(C)C1CCCCC1C,IUHRGFUKPLXLEY-UHFFFAOYSA-N
rxn:2:157465:167007,Cc1ccc2cc(C(F)(F)CNC(C)c3ccc4nc(C)cc(N(C)C)c4c3)ccc2n1,RHUWGUGUOFEHMM-UHFFFAOYSA-N
rxn:2:66311:165667,Cc1cccc(C(NC(c2ccccc2C)C2(C)CC2)c2cccc(CN3CCOCC3)c2)c1,SZBQQRKXOUQUKZ-UHFFFAOYSA-N
rxn:2:141011:153771,CN(C)C(c1cccnc1)C1(NC2CCCc3c2c(-c2cccnc2)nn3C)CC1,DHIGQOHNHDSHAC-UHFFFAOYSA-N
rxn:2:143648:137647,O=c1c(NC(CCC(F)N2CCOCC2)c2ccccc2)cccn1Cc1cccnc1,AAARKRPOMIGUMF-UHFFFAOYSA-N
rxn:2:135300:113165,CCCc1ccc(C(C)NCCC2CC2c2ccc3c(c2)OCCCO3)nc1,UQLQGICVHXVLEF-UHFFFAOYSA-N
rxn:2:81733:161024,Cc1c(NC2CCc3ccc(-c4ccc(=O)[nH]c4)cc32)cnn1CC1CC1,ZRIOQQGIUIBDKS-UHFFFAOYSA-N
rxn:2:128852:136497,CCCOc1ccc2c(c1)C(NC(c1ccc(OCC)cc1)c1cnn(C)c1)CCC2,ZENSRYCYQRWLDY-UHFFFAOYSA-N
rxn:2:99858:98873,COCCn1ccnc1NC1CC1,RVEGBYPUZRRWPW-UHFFFAOYSA-N
rxn:2:124155:68685,Cc1ncc2ccc(C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)no3)n2n1,MJQABFGIAFZHHJ-UHFFFAOYSA-N
rxn:2:100630:172596,CCc1nn(CC(C)C)c(NC2COc3cccc(-c4ccc(C(C)CC)cc4)c32)c1C(C)C,TVRODGQQDPDTSK-UHFFFAOYSA-N
rxn:2:93910:169367,CC(C)c1cccc2c(C(NC(C)[C@@H]3C[C@H]3c3ccccc3)C3CCCC3)c[nH]c12,OWIKBZYIGSIMNB-JZCJQVEKSA-N
rxn:2:109959:168988,Cc1cccc(C(CCc2ccc(C)cc2C)N[C@H](c2cccc3[nH]ccc23)C(C)(C)C)c1,ZJYBCPMJHGKXRG-FUJFQHJFSA-N
rxn:2:84207:79765,Cc1ncc2c(n1)CCCC2NC1CCC2(CC1)C1CC3C[C@H](C1)C[C@H]2C3,CKRCSAYTPLGGKH-SZCHFZPFSA-N
rxn:2:132770:149937,Cc1nc(C(NC(Cc2cccnn2)c2ccc(C(C)C)cc2)C2CC2)no1,UENXUPMBQKSUFJ-UHFFFAOYSA-N
rxn:2:108231:160010,CCCCn1cc(C#CCNC(C)c2c[nH]c3nccc(OCc4ccccc4)c23)cn1,XLMXPSGHIRDISQ-UHFFFAOYSA-N
rxn:2:136538:106702,COc1ncc(C(C)Nc2c(C)c(C(C)(C)C)nn2C(C)C)cc1C,MFIOPYCREAFHFE-UHFFFAOYSA-N
rxn:2:79702:170337,CCOc1ccc(-c2ccc3c(c2)CCCC3Nc2cc3nc(CC)ccn3n2)cc1,CKZSBKIEYLRKLR-UHFFFAOYSA-N
rxn:2:129841:168263,CC(C)c1ccc(-c2ccc3ncc(C(C)Nc4ccc(CCc5ccccc5)cc4)n3n2)cc1,IPDGLSROQTYFDD-UHFFFAOYSA-N
rxn:2:93052:72112,C[C@@H]1COCCC1Nc1ccc(CCN2CCC(C)(C)C2)cc1,KHEGIHUGPIRKHS-VTBWFHPJSA-N
rxn:2:163223:72369,Cc1ccc(C(COC2CCCC2)Nc2nc3c(c(=O)n2-c2ccccc2)CCCC3)cc1C,FQNCFCSFBDDKFY-UHFFFAOYSA-N
rxn:2:143267:87578,COc1ccc(C#CCNC(C)c2c(C)nn(C(C)C)c2C)cc1Cn1ccnc1,DKVCQLPAQUXCSW-UHFFFAOYSA-N
rxn:2:137144:135496,CCCOc1c(C)cc(C(CC)N[C@@H](CC)c2cc(C)ccc2C)cc1C,UVSKRUCZLXKDAR-CGAIIQECSA-N
rxn:2:134896:146202,COc1cc(-c2cccnc2C(C)Nc2ccc3[nH]ccc3n2)c(OC)cn1,BCJCWSUEHKZGJO-UHFFFAOYSA-N
rxn:2:140144:151178,COc1ccc2[nH]c(N3CCCC3)c(C(C)NCc3cnn(-c4c(C)ccnc4OC)c3)c2c1,UQIKKQVSVNXGMP-UHFFFAOYSA-N
rxn:2:69587:154210,COCOc1cccc(C(Nc2c(C(C)C)cccc2N(C)C)c2cccnc2)c1,CDDFKFVGWULKBH-UHFFFAOYSA-N
rxn:2:120294:169671,c1cnc(O[C@H]2C[C@@H](NC3c4ccccc4-c4ccc(-c5cccc6nonc56)cc43)C2)nc1,CEEMUAZXILVDNQ-OXUKXLDXSA-N
rxn:2:79314:67032,Cc1cc(C)c(CC(C)(C)CNC2CCC(c3nc(C)c(CC(C)C)[nH]3)CC2)c(C)c1,IRHKINJREFCOCE-UHFFFAOYSA-N
rxn:2:66433:167433,COc1cc(C)c(-c2ccc3c(c2)C(NCC2CCc4cnn(C(C)C)c4C2)CC3)c(OC)c1,QECRXWFPGGNCGN-UHFFFAOYSA-N
rxn:2:72884:154923,COc1cccc(O[C@@H]2CCCC[C@@H]2NC(c2ccc(C(C)(C)C)cc2)c2ncco2)c1,QVPNECCUJOMZMO-ZXABPTRBSA-N
rxn:2:72116:169901,Cc1nc(NC(c2ccccc2)c2ccccc2-c2ccccc2C2CC2)nn1C(C)C,TXNIPZPLKUHBPT-UHFFFAOYSA-N
rxn:2:101290:142167,Cc1cccc(C(NCCn2c(C)nnc2C2CC2)C2CCOC(C)(C)C2)c1,QLWFHLAVSMKIMJ-UHFFFAOYSA-N
rxn:2:97301:84466,COc1ccc(C(C)NCCc2nnc(C3CCCN(C)C3)o2)cc1OCC(C)C,BOXZLGPCGXQLHV-UHFFFAOYSA-N
rxn:2:88243:85874,CN1CCN(Cc2ccc(C(NCCN3CCCCC34CC4)C3CCCC3)cc2)CC1,XZEJQTRIEZZSCC-UHFFFAOYSA-N
rxn:2:109502:81993,COc1cc(OC)c(NC(c2c(C)ccc(C(C)C)c2OC)C(C)(C)C)cn1,RIFAWIZOMBUTLD-UHFFFAOYSA-N
rxn:2:68179:169107,Cc1ncccc1-n1cc(CNC2CC(c3ccccc3)c3cccc(N4CCCC4)c32)cn1,CCRYJWFRGLRNPF-UHFFFAOYSA-N
rxn:2:134203:170327,CC(NC1CC[Si](C)(C)C1)c1cnc(-c2ccc3ccc4ccccc4c3c2)cn1,BPENYOGXCUTNAI-UHFFFAOYSA-N
rxn:2:159708:70027,CCCC(Cn1nnc2ccccc21)Nc1c2c(nn1-c1ccc(C)cc1)CC1CC21,RGWWODNMWGXJCB-UHFFFAOYSA-N
rxn:2:89081:159158,COC(C)Cn1cccc(NC(C)c2n[nH]c3ccc(OCc4ccccc4)cc23)c1=O,SFDRJIAQVYGIOJ-UHFFFAOYSA-N
rxn:2:116403:149553,Cn1nc(NC2CCc3c(-c4ccoc4)cccc32)nc1-c1ccccc1,LCXWQXSUTFLFRR-UHFFFAOYSA-N
rxn:2:84807:74704,CC(C)(C)c1c(NC2c3ccccc3CCCCC2(F)F)oc2ccccc12,PRJFZBBXNFRMJC-UHFFFAOYSA-N
rxn:2:167036:127742,CCC(C)NC(c1ccc2[nH]c(=O)[nH]c2c1)c1ccc(C)o1,RZWYQEOBBFIBDK-UHFFFAOYSA-N
rxn:2:143373:98931,Cc1nc2cc(C3(CCCNC4CCCCC(F)(F)C4)COC3)ccc2[nH]1,UNTQULGYAUYYOK-UHFFFAOYSA-N
rxn:2:135803:104591,CC(NCc1ccc(OCCC(C)(C)C)cc1)c1cnc2ncn(C)c2n1,CGSBVWXJOMINGQ-UHFFFAOYSA-N
rxn:2:115215:95213,COC1CCCCC(Nc2ncn(CC3(C)CCC3)n2)CCCC1,CNICNMZTHOQCQF-UHFFFAOYSA-N
rxn:2:95363:161420,Cc1cc(C)c(N2CCOCC2)c(C)c1NC1CCc2cc(-c3cnn(C)c3)ccc21,KBVWKYQSSUBLGP-UHFFFAOYSA-N
rxn:2:81504:171508,COc1cc(C)c(-c2cccc3c2CCC3NCC2(OC)CCC(C)CC2)c(C)c1,QWTWDGQMLVKVBD-UHFFFAOYSA-N
rxn:2:78520:169898,CCc1ccccc1NC(c1c[nH]c2ccccc12)C1C(C)(C)C1(C)C,BBHBKQYIMKHZAX-UHFFFAOYSA-N
rxn:2:74781:152708,COc1ccc(-c2cc3c(cc2C)CCC3Nc2ccncc2-c2cccc(C)c2)cn1,OGZYURCVTYOOIH-UHFFFAOYSA-N
rxn:2:91738:142183,N=CCNc1cnc2cc[nH]c2c1,COYKTUZHBBRBIY-UHFFFAOYSA-N
rxn:2:82709:89884,CCCC1CC2CN(C)CC(CNC3CCCOc4c(C(C)C)cccc43)(C1)C2(F)F,NJVPRJQTOYFQKP-UHFFFAOYSA-N
rxn:2:76667:102461,Cc1nn(-c2ccc(OCC(C)C)cc2)cc1NC(C)c1cn(C(C)C)cn1,CZXGEKSALZBZIU-UHFFFAOYSA-N
rxn:2:156504:94917,CC(Nc1cccc(-c2nc(C3CCCC3)c[nH]2)c1)c1ccnn1CC1CC1,TYLHNTDTLSIEGJ-UHFFFAOYSA-N
rxn:2:112480:163166,CCCC(C)n1ncc(C)c1NC(C)c1ccccc1-c1ccc(-n2nc(C)cc2C)nc1,YLBATPWTAPWABS-UHFFFAOYSA-N
rxn:2:97200:90272,COc1ccc2c(c1)C(Nc1cc(CN3CCCC3CN(C)C)ccn1)C(F)CC2,QEGSDQHGFIGZNW-UHFFFAOYSA-N
rxn:2:146772:173096,Cc1ccc(C(CNC(C)c2cn(C)c3ccc(-c4ccccc4)cc23)n2ncccc2=O)cc1,NFWXQULHAQRIIH-UHFFFAOYSA-N
rxn:2:102682:137444,COc1cc2c(cc1OC)C(Nc1cnn(CC3CCC(F)(F)C3)c1)CCO2,XWEPLYVMJRWWME-UHFFFAOYSA-N
rxn:2:138842:110034,Cc1ccccc1N1CCN(CCCNC2CCC2F)CC1,VSVFTRKEIGZIHE-UHFFFAOYSA-N
rxn:2:66146:156561,CCOc1ccc(C(NCC23COCC(c4ccccc4)(C2)C3)c2ccc(CC)o2)cc1,OXJKAKIABQKJMU-UHFFFAOYSA-N
rxn:2:130461:126383,CCc1c(CC2(C)CC2)nn(C)c1NC(C)c1cc(C)nc(-n2ccnc2)n1,BZOAXAZBXXOIKJ-UHFFFAOYSA-N
rxn:2:154101:130160,COc1ccc(N2C[C@@H]3CC[C@H]2CC3Nc2nc(-c3ccc(C)c(C)c3C)cn2C)cc1,UCWOILKJWOGKQF-IIUCQXFBSA-N
rxn:2:109598:173223,CC(CCC1CCCC1)NC1CCc2cc(-c3cccc(-c4cccnc4)c3)ccc2C1,GNTDLTNSCWZVJA-UHFFFAOYSA-N
rxn:2:166251:117385,COc1ccc(CCc2[nH]c(NC(C)c3ccccc3N3CCCC(C)C3)nc2C)cc1C,LOGVHMTUSZRKPF-UHFFFAOYSA-N
rxn:2:70403:145223,CC1Cc2cc([C@H](C)NC3CCc4c(-c5cccnc5)cccc43)ccc2O1,MJIRVEQEWZMYTO-COYMHYPVSA-N
rxn:2:166993:125496,CCC(Nc1ccc2[nH]nc(-c3ccccc3)c2c1)C1CCCN(C2CCCC2)C1,MMYZYNUQYVQOCK-UHFFFAOYSA-N
rxn:2:91209:129753,CC(NC1(C)COC(C)(C)C1)c1ccc(-c2cnn(C)c2)cc1,BTMHQIXWNUHQEF-UHFFFAOYSA-N
rxn:2:163120:124446,Cn1ccc2cc(C3C(CNC[C@H]4CCCO4)C3(F)F)ccc21,ZOMQLBCRJMBBMS-HPUBIQBYSA-N
rxn:2:83538:78875,CCN(c1ccc(NC2CC(OC(C)(C)C)C23CCOCC3)nc1)c1ccccc1C,NUHXPCKDOCWZGJ-UHFFFAOYSA-N
rxn:2:77958:88281,CCOc1cnccc1-n1ncnc1NC(C)c1c(C)coc1C,WNHUDXOMYLWXBY-UHFFFAOYSA-N
rxn:2:115808:170680,Cn1cc(C2(CNC(c3ccccn3)c3ccccc3-c3ccc4[nH]ccc4c3)CC2)cn1,UXNJCBSLJJYGEO-UHFFFAOYSA-N
rxn:2:96858:147444,COc1ccc(C(C)Nc2ccc(N3CCC(F)(F)CC3)cc2)cc1-c1ccc2c(c1)OCO2,PZQBOCNILJPMMJ-UHFFFAOYSA-N
rxn:2:81926:154448,CC(CCc1ccnn1C)NC(C)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1,XDQVUSSEGCKWFQ-UHFFFAOYSA-N
rxn:2:82661:146260,Cc1nc([C@H]2CC[C@H](NC(C)c3ccccc3-c3cnc(OC(C)C)nc3)CC2)n[nH]1,HDWPKVGQSSKWDP-WTXWRMNVSA-N
rxn:2:83345:109298,Cc1ncc(C(C)NC(C)Cc2cc3ccccn3c2)cn1,INQWSMRTKKKEAS-UHFFFAOYSA-N
rxn:2:144900:144267,CCn1nc(CNC(C)c2cccc(-c3cccc(OC)c3)c2)c2c(C)onc2c1=O,MYQDWIJEQZODCP-UHFFFAOYSA-N
rxn:2:120554:154639,Cc1cccc(C(C)C)c1CCNC(C)CC(C)(C)c1c[nH]c2ccccc12,LSVOBIDDOOGOCT-UHFFFAOYSA-N
rxn:2:140506:172420,CCCCCC(C)NC(c1ccccc1)c1cccc(-c2cccc3cc[nH]c23)c1,YKWOSRZVGYAGNL-UHFFFAOYSA-N
rxn:2:142072:169223,COc1ccc(-c2ccc3ccccc3c2)cc1C(C)Nc1cn(CC2CCOC2)ccc1=O,YLRIUUTXYYJRAY-UHFFFAOYSA-N
rxn:2:126950:94146,CC(NC1CCc2nc(N3CCOCC3)ncc2C1)c1cccnc1-c1ccncc1,UIJGURDYHSPTRM-UHFFFAOYSA-N
rxn:2:148951:132810,CCC(Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C)c1ccc2c(c1)OC(F)(F)O2,IDRCKZKYEFCEBW-UHFFFAOYSA-N
rxn:2:82098:110366,Cc1ncncc1C(C)NCc1ccnn1C1CCCCO1,OGWRFYPXTSPDEE-UHFFFAOYSA-N
rxn:2:161431:89119,Cc1c(C(C)NC2CCCc3c(OC(C)C)cccc32)cnn1-c1ncnc2nc[nH]c12,WOMLBRRDWJCNNL-UHFFFAOYSA-N
rxn:2:141252:163205,COc1ccc(-c2cnc(C(C)Nc3n[nH]c4nnc(C)c(C)c34)cn2)c(OC)c1,BWOXHVZAGYBXFA-UHFFFAOYSA-N
rxn:2:133499:170128,CCn1ncc(NC(C)c2ccnc(-c3ccc(OC4CCCC4)cc3)c2)c(OC(C)C)c1=O,IXLQTFOMLGHOFT-UHFFFAOYSA-N
rxn:2:163956:108954,Cn1cc(-c2ccc3[nH]nc(NC4CC[C@@H]4OCc4ccccc4)c3c2)cn1,ZZKZDHNLCHTOTE-LBAQZLPGSA-N
rxn:2:147907:155211,Cc1nc(C)c(-c2cn3c(CNC(C)CCCCc4ccc5c(c4)oc(=O)n5C)c[nH]c3n2)o1,RVQAZHTZFCFLBV-UHFFFAOYSA-N
rxn:2:85655:166148,COc1ccc(C(N[C@H](C)c2ccc3c(c2)CC(C)O3)c2ccc(C)cc2)c(OC)c1OC,UNIUURXYMKUCRF-HOYUBGIKSA-N
rxn:2:157331:71179,Cc1ccc(-c2cnn(CC3CC3)c2)cc1NC(C)c1cccc2c1CCC2,BBGUFJSFXVOUKL-UHFFFAOYSA-N
rxn:2:81233:168462,CCc1ccc(C(NCCn2cc(CC)cn2)c2ccnc(C)c2)cc1,VXHXZZULPASZNS-UHFFFAOYSA-N
rxn:2:77752:170267,F[C@H]1CC[C@@H](NC(c2ccccc2)c2ccc(-c3cccc4ncoc34)cc2)CC1,LZRWSORRIUMGOS-OFFJZUQKSA-N
rxn:2:119093:157688,CC#CCC(C)CNC(C)c1ccccc1-c1cccc(-c2nnc(C)o2)c1,RPKNRPOOMVLYOI-UHFFFAOYSA-N
rxn:2:102511:101777,CC(CCc1cnn(C)c1)NC1CCN(c2cc(CC(C)(C)C)ncn2)CC1,LJLFJQDTZCNUPG-UHFFFAOYSA-N
rxn:2:122647:127742,CCC(C)N[C@H]1CC[C@@H]1CN(C)C,KWWCTJABWFQXEP-ZOCYIJKUSA-N
rxn:2:168355:123382,Cc1nc(C)n(C)c1C(C)Nc1ccccc1-c1nc(-c2ccccc2)no1,WJPSOMDGYCMXBW-UHFFFAOYSA-N
rxn:2:116807:169730,CCOc1nc(C)nc(NC2COc3ccc(-c4ccc5c(c4)Cc4ccccc4-5)cc32)n1,ZLFLTKWUKZQSRJ-UHFFFAOYSA-N
rxn:2:86309:171998,COc1cc(-c2ccccc2C(C)(C)C)cnc1C(C)NCC1C(C)OC(C)C1C,XEFOCVYHJGAYTD-UHFFFAOYSA-N
rxn:2:78526:98720,CCC(C)C1CCC(Nc2nnc(-c3ccncc3)cc2C)c2ccnn21,KJIVMHHLWMGTNU-UHFFFAOYSA-N
rxn:2:130474:114468,CCCC1CCN(c2cc(CNC3CCC(C)C3)ccn2)CC1,MGZONUBSXOFCTO-UHFFFAOYSA-N
rxn:2:80775:73202,CCOc1ccc(N2CCCC(C)(NC3CCC3C(C)C)C2)cc1,PIISQBAUXXRJMX-UHFFFAOYSA-N
rxn:2:104908:171028,COC12COCC(NC3CCc4c(-c5cccc6c5oc5ccccc56)cccc43)(C1)C2,XEYPPWLOLCKFLA-UHFFFAOYSA-N
rxn:2:130726:166561,CCC(N[C@@H](c1cc(OC)ccc1OC)C1CC1)c1ccc(N2CCc3ccccc32)nc1C,KGQNJQRRLRKTLQ-SNSSHHSLSA-N
rxn:2:105263:107573,CCC(C)c1ccc2c(c1)C(NCCCCc1nc3ccccc3[nH]1)CCC2,WLJKCFBRUFYWCO-UHFFFAOYSA-N
rxn:2:71051:162047,COc1cc(-c2ccc(C)cn2)cnc1C(C)Nc1cccc2nccc(OC)c12,YSRDVYPNAYNENM-UHFFFAOYSA-N
rxn:2:73953:149056,Cc1ccc(-c2ccc3oc(=O)c(C(C)Nc4cc(C5CC5)nn(C)c4=O)cc3c2)nc1,MXLQFOWEEYBCKF-UHFFFAOYSA-N
rxn:2:108422:105864,CCCN1CCCC1CN[C@H](CC)c1ccnc2ccccc12,HERJLJYNYZDXRJ-LRTDYKAYSA-N
rxn:2:158461:132426,CCc1nn(C(C)(C)C)c(NC2CCN3CCCCC3C2)c1-c1ccccc1,KMFVEDLXRQDRKO-UHFFFAOYSA-N
rxn:2:118778:162231,CC(C)(C)O[C@H]1C[C@H](NC(c2ccccc2)c2ccccc2-c2ccn3ncnc3c2)C1,XETHUXYRQXCWPF-HPCXZVJPSA-N
rxn:2:146349:138640,Cc1ccc(C)c(C(CNC2CCC3CC2C3(C)C)Cc2cccnc2)c1,MSQRADHFYHVTIA-UHFFFAOYSA-N
rxn:2:103539:136822,CCOc1n[nH]c2c(NC(C)c3nc(C)oc3C)cccc12,IDODEWZTHWMYKB-UHFFFAOYSA-N
rxn:2:129497:100601,Cc1cc(C)c2c(NC3CCN(CCC4CCCCC4)CC3C)ncnc2n1,IKMFEXCNLUFOOV-UHFFFAOYSA-N
rxn:2:81050:169220,CC(C)C12CC(CNC3c4ccccc4-c4ccc(-c5cccc6c5CCC6)cc43)(C1)C2,JTGNPQFJAGMAJS-UHFFFAOYSA-N
rxn:2:151626:131815,CCc1nn(-c2c(C)cc(C)nc2C)cc1CNC1CC(c2ncnn2C)C1,URXICYLDGXCRMH-UHFFFAOYSA-N
rxn:2:164502:79065,CCc1c(C)nn(-c2cc(C)cnc2C)c1NC1CCCCc2c1cnn2C,PQXGPUJFYBRWCB-UHFFFAOYSA-N
rxn:2:142289:81342,COCC(Nc1ccccc1-c1cn2c(n1)CCCC2C)c1cnn[nH]1,IFENHIMOPRWMQU-UHFFFAOYSA-N
rxn:2:76438:166733,Cc1cc(NC(C)c2cccc(-c3ccccc3)c2C)ccc1N1CC(C)OC(C)(C)C1,YMOKHCFHLROESA-UHFFFAOYSA-N
rxn:2:86327:153230,CCOc1cccc(-c2cnn(C)c(=O)c2C(C)NC(C)c2cnn(CC3CCOCC3)c2)c1,YWUBWGWZRKOGCK-UHFFFAOYSA-N
rxn:2:117484:146961,CCOc1cccc(-c2ccc(C(C)Nc3ncn(Cc4ncnn4C)n3)cc2C)n1,BSINLLKITHJQEW-UHFFFAOYSA-N
rxn:2:132338:169005,Cc1ccc(-c2ccc3c(c2)C(Nc2ccccc2OCC2CC(F)(F)C2)CCCC3)cc1,BZRDGAMSZOLZAP-UHFFFAOYSA-N
rxn:2:154961:137837,CC(Nc1cccc2c(=O)n(C)n(C)c12)c1cnn(CC2CCOCC2)c1,JBPPGXOGUONOTB-UHFFFAOYSA-N
rxn:2:102305:79396,CCCOc1ccccc1[C@H](NC1CC2(CCN(C)CC2)OC1C)C(C)(C)C,BURVOLKADGXHJB-ZNIKRAEXSA-N
rxn:2:83815:173079,CC(C)(C)c1ccnc(CNC(c2ccccc2)c2ccc(-c3cc4ccccc4o3)cc2)n1,WPOHDVUWQDIFHD-UHFFFAOYSA-N
rxn:2:94113:110034,FC1CCC1Nc1cn(CC2CCCCC2)nc1C1CCCC1,UUCJOERMQPYADB-UHFFFAOYSA-N
rxn:2:166599:162120,c1ccc(C(Nc2occ3oc(Cc4cccnc4)nc23)c2ccc3cc[nH]c3n2)cc1,DZSZEYFATRNQBM-UHFFFAOYSA-N
rxn:2:69152:171918,Cc1cc(C)c2c(c1)OC(c1ccc(N(C)C)cc1)CC2NCC(C)Oc1ccncc1,NNSFEMHCOYTFJN-UHFFFAOYSA-N
rxn:2:131495:155016,CN(C)CC(NC(Cc1ccncc1)c1ccc2c(c1)COC2)c1ccco1,PJJPLDSQKFPFGO-UHFFFAOYSA-N
rxn:2:92664:137471,CC(CCO[Si](C)(C)C(C)(C)C)NCCOCC1CCCN1C,KRDPVFQMYRKWEJ-UHFFFAOYSA-N
rxn:2:82822:153291,CCc1nn(CC(C)C)c(NC(Cc2ncccn2)c2ccc(OC)cc2OC)c1C(C)(C)C,BKCFULQOJMUFMR-UHFFFAOYSA-N
rxn:2:73922:167651,Cc1cnc(-c2cccc(OCCNC(c3ccccc3)c3nccn3-c3ccccn3)c2)o1,HSAXGGAWHHSXQN-UHFFFAOYSA-N
rxn:2:103420:124368,Cc1ccncc1C#CCCNC(c1ccc(C2CC2)cc1)C1CC1,RCNCDIQVLYUGDD-UHFFFAOYSA-N
rxn:2:167889:97998,CCCC1CCc2ccccc2C1Nc1nc2ccccc2n1CC1COCCO1,TVRQHDKRWUTIQC-UHFFFAOYSA-N
rxn:2:122485:71728,COc1ccc2nc(OC)c(NC(c3ccc(C4CCC4)cc3)C3(C)CC3)cc2c1,BMOKMWYRNUHVHO-UHFFFAOYSA-N
rxn:2:122466:173098,c1ccc(-c2ccc(-c3ccc4c(c3)CCCC4NCCn3nnc4c3CCCC4)cc2)nc1,GBUPSTJJMHWRAL-UHFFFAOYSA-N
rxn:2:149469:169560,CCc1cccc2c(C(CCC(C)C)Nc3c(C4CCC4)c(C)nn3-c3ccccn3)c[nH]c12,GEXHQYMVOANUQQ-UHFFFAOYSA-N
rxn:2:141622:118529,CC(Nc1c(C(C)(C)C)c(C2(C)CC2)nn1C(C)(C)C)c1cccc(-c2nccn2C)c1,NMLYRTXYUBEUOB-UHFFFAOYSA-N
rxn:2:83157:85623,Cc1cccc(Cc2nccc(NC(c3[nH]cc(C)c3C)c3[nH]cc(C)c3C)n2)c1,PAUMMVOFUYOSMY-UHFFFAOYSA-N
rxn:2:85235:90246,Cc1ccc(CC2COCCC2NC(C)CCc2nccc(-c3ccncc3)n2)cc1,AMIGXDTXCNIXJU-UHFFFAOYSA-N
rxn:2:104886:161152,Cn1c(C(NC2CN(CC3CCCCC3)C2)C(C)(C)C)nc2ccccc21,MVTYJZBEKMIPNO-UHFFFAOYSA-N
rxn:2:69522:171890,CCCC(Nc1nn(C(C)C(C)CC)cc1C)c1ccc(-c2cnc3c(C)cccc3c2)cc1,GNDXIBDTXQFZLV-UHFFFAOYSA-N
rxn:2:137377:158505,CC1CC(C)CC(NC(C)CCc2ccc(-c3cccc(-c4nnco4)c3)cc2)C1,SNUCGGLREURTOY-UHFFFAOYSA-N
rxn:2:113087:146958,CCc1ncccc1-c1ccc(C(C)NCCCc2nc(-c3ccncc3)c(C)[nH]2)nc1,JIGJCEBHKRCHFE-UHFFFAOYSA-N
rxn:2:164581:70074,CCCC(Cn1nc(C)ccc1=O)NCC#Cc1cccc(-n2nc(C)cc2C)c1,UQKNRYGZOYROTN-UHFFFAOYSA-N
rxn:2:94513:155405,CCc1cccc2c3c([nH]c12)C(N[C@H]1CCOc2ccc(OC(C)C)cc21)CC3,XXDBZZGBQPWWNC-HMTLIYDFSA-N
rxn:2:148859:147863,CCOc1ccc(-c2ccc(OC)cc2)cc1NC(C)c1ccccc1-c1cccc(OC)c1,VSGSYUPYBYHNEG-UHFFFAOYSA-N
rxn:2:99050:102076,CCC1CCCCN1Cc1ccc(CNC2CCc3c(ccc(OC)c3OC)C2)o1,XSOGMEXTHUTDJI-UHFFFAOYSA-N
rxn:2:138459:114746,CC(NC1CCN(c2[nH]cnc3ncnc2-3)CC1)c1cnn(CCc2ccccc2)c1,OBHDFOZAHKEGKM-UHFFFAOYSA-N
rxn:2:157508:102547,Cc1nn(C)c(NC(CCC(C)C2CCCCC2)C2CCCC2)c1-c1ccc2oc(=O)[nH]c2c1,YLJORJWRNGMQEA-UHFFFAOYSA-N
rxn:2:75894:142183,Cc1nc(C)c(NCC=N)c(C)n1,ORYDLDADNILBSE-UHFFFAOYSA-N
rxn:2:148377:80058,CCCc1cnc2c(c1NC(CC1CCCC1)c1ccc(OCC)cc1)c(=O)n(C)c(=O)n2C,AFSZCQLROBDCNC-UHFFFAOYSA-N
rxn:2:154557:129611,Cc1ccc(-c2cc(CNC3CCC(CN(C)c4ccc5c(c4)CCC5)CC3)ccn2)c(C)c1,STYVXNHAGOCMJF-UHFFFAOYSA-N
rxn:2:124355:85409,Cc1cnc(C23CCC(Nc4cccnc4N4CCCC(C)C4)CC2C3)nc1,GFMGOJVTZYLGIQ-UHFFFAOYSA-N
rxn:2:76326:150997,Cc1[nH]c2cc3c(cc2c1C(C)NC1(c2cccc(C4CCOC4)c2)CC1)CCC3,JCNJYXGXPHMTAX-UHFFFAOYSA-N
rxn:2:136500:87920,Cc1ccc(C(NCCCn2cnnc2C2CCCC2)c2c[nH]cn2)cc1,CRRLKLYTTANAGU-UHFFFAOYSA-N
rxn:2:134523:161575,CC1CCN(c2ccncc2NC(C)c2ccc3cccc4c3c2CC4)CC1,NTTWFMTVRYURHY-UHFFFAOYSA-N
rxn:2:166422:113119,Cc1ccncc1-n1cc(NC2c3c(C)ccc(C)c3CC2C)c(C2CC2)n1,GQLOKUBNDQDKMU-UHFFFAOYSA-N
rxn:2:145094:130338,CC(NC1(c2nc(-c3ccccc3)no2)CCCCC1)c1ccc2cnn(C)c2c1,QCKOUYBCMNRPPI-UHFFFAOYSA-N
rxn:2:126758:159133,CCOc1ccc(NC(c2ccc3[nH]cnc3c2)c2ccc3[nH]cnc3c2)c(OC)n1,WEWVGUSPQCFLFR-UHFFFAOYSA-N
rxn:2:112489:145443,Cc1oncc1-c1ccc2c(c1)CCC(Nc1cc3c(cc1OC1CCC1)OCO3)C2,TZNDYTVYLFQCJW-UHFFFAOYSA-N
rxn:2:155192:125296,CC(NC1c2ccnn2CCC1(C)C)c1ccc2oc3ccccc3c2c1,FBJQHYNAKNSYGD-UHFFFAOYSA-N
rxn:2:117350:70139,COc1cc(NC2CCN(Cc3nc(C)no3)C(C)C2)c(N2CCOCC2)cc1OC,LKSVZPGMDJLCLJ-UHFFFAOYSA-N
rxn:2:120030:66235,COCCC(NC1CCCCc2cncnc21)c1cccc2ccccc12,RQOQEWUSEUUKRW-UHFFFAOYSA-N
rxn:2:164657:95214,CCc1ccc(C(Nc2ccc(C)cc2-c2nc3ccccc3o2)c2ccc(OC)cc2)cc1,FFMAOTIXSFBVTG-UHFFFAOYSA-N
rxn:2:79204:148727,CCc1ccc(C(NC(c2ccc[nH]2)C(C)C)c2c[nH]c3ccc(C)cc3c2=O)cc1,YRXTVVBCEFXSJS-UHFFFAOYSA-N
rxn:2:160418:87367,Cc1cc(-n2cc(CNC(C)c3ccc4nonc4c3)c(C(C)C)n2)cc(C)n1,TUGNPLRPUSIUFF-UHFFFAOYSA-N
rxn:2:169019:95068,CCc1ccccc1Oc1ccc(C(C)NC2CCOC(C3CC3)C2)cc1,LFDHIRHBMCSVCT-UHFFFAOYSA-N
rxn:2:137407:171632,CCCC(NCCOCC1CCCCC1)c1ccc(-c2cc3[nH]ccc3cc2C)cc1,USYBPMABWKMREW-UHFFFAOYSA-N
rxn:2:91531:146632,CCOc1ncccc1-c1ccc2c(c1)C(N[C@H]1CC[C@@H](N(C)C)CC1)CC(C)(C)O2,OCGDUNJSYWNOSQ-DETIRCLXSA-N
rxn:2:158777:131320,Cc1cc(C)c2c(c1)C(Nc1c3c(nn1-c1cc(C)nc(C)c1)CCC3C)CCC2,CAKAHZFZDIHVAU-UHFFFAOYSA-N
rxn:2:72623:169549,Cc1cc2cccc(CNC(C)c3ccccc3-c3ccccc3-c3ccncc3)c2o1,SSEXPPZQOBISCY-UHFFFAOYSA-N
rxn:2:135188:149142,COc1cnc2cccc(C(C)NC(C)c3ccc(N(C)Cc4ccccc4)nc3)c2c1,XIQCZNLXCYOLCM-UHFFFAOYSA-N
rxn:2:157333:156086,c1coc(-c2n[nH]c3ncc(NC4CCCc5ccc(-c6ncc7[nH]ccc7n6)cc54)cc23)c1,BDLPQCFTDRTABC-UHFFFAOYSA-N
rxn:2:86070:131009,Cc1nc2c(NC3CCCCCC3c3ccccc3)ncnc2n1C1CC1,DVISPOCVSRKNGF-UHFFFAOYSA-N
rxn:2:153353:129185,CCC1Oc2ccc(C(C)C)cc2C1Nc1cnn(-c2c(C)ccnc2C)c1C1CCC1,YZTFUWFLOUFXMC-UHFFFAOYSA-N
rxn:2:75062:145875,CCCOc1cc(NC2c3ccccc3-c3ccc(-c4ncc5[nH]ccc5n4)cc32)c(C)cn1,WJYHMQZOSWPTOL-UHFFFAOYSA-N
rxn:2:156290:139335,Cc1ccc2c(c1)c1c(n2C)C(CCNC2CCOc3c(C)ccc(C)c32)CCC1,HVUWOSLPGAPSOL-UHFFFAOYSA-N
rxn:2:78574:75951,Cc1cc(C)c(OCc2ccccn2)c(NCC(Cc2ccccc2)n2cccc2)c1,XDSXEXNTISKRKU-UHFFFAOYSA-N
rxn:2:80436:73770,CCCc1c(C(C)Nc2cccnc2OCC2CC2(F)F)oc2ccccc12,SYMUWSIZZUAZKK-UHFFFAOYSA-N
rxn:2:123090:172290,Cc1cc(C(C)NCC2(F)CC2)ccc1-c1cccc(C2CC2)c1,UJNQEIVJRCDOIH-UHFFFAOYSA-N
rxn:2:156550:161772,CCCC(Nc1c(C)c(C)nn1-c1ccc(C(C)C)cc1)c1ccc(-c2c(C)n[nH]c2C)cc1,CLDXEANXCUHPGC-UHFFFAOYSA-N
rxn:2:73897:156028,COc1cccc(Oc2nn(C)cc2NC(C)c2ccnc(-c3ccc(OC)c(C)c3)c2)c1,XQXKUHIYSKGKKQ-UHFFFAOYSA-N
rxn:2:94609:71784,CCc1ccccc1N1CCC(Nc2ccc(-c3ccncc3)cc2)CC1,OQSRKKDJZCPCKB-UHFFFAOYSA-N
rxn:2:95697:127742,CCC(C)NC1CCn2cncc21,VNYTVCRFNLZACN-UHFFFAOYSA-N
rxn:2:123423:119465,CC(C)CCC1CCC(NCCCc2ccc(N3CCCC(C)C3)cc2)C1,WJRPLXXCCIGUPD-UHFFFAOYSA-N
rxn:2:121364:120778,CC(NC1CN(Cc2ccccc2)C(C)(C)C1)c1ncn(C)n1,KZQCNKGCYWGMII-UHFFFAOYSA-N
rxn:2:96858:109828,C[Si](C)(c1ccccc1)C1CC(Nc2ccc(N3CCC(F)(F)CC3)cc2)C12CCC2,DFRNKHIXQLYFES-UHFFFAOYSA-N
rxn:2:79679:172734,Cc1cnc2[nH]cc(-c3ccc4c(c3)C(Nc3cc(-c5ncccn5)no3)CCC4)c2c1,VJPPXJXIIFVXQO-UHFFFAOYSA-N
rxn:2:113103:142183,N=CCNc1ncnc2[nH]cnc12,ZMCDEFGASYXKRU-UHFFFAOYSA-N
rxn:2:121354:150997,Cc1[nH]c2cc3c(cc2c1C(C)NCCOCC1CC1)CCC3,HKLMOQRMSZIBIC-UHFFFAOYSA-N
rxn:2:164928:127402,CCC(CC)Nc1ncnc2c1cnn2C1CCCCCC1,PAFQQHFZWMLWDY-UHFFFAOYSA-N
rxn:2:70774:171251,CCCCOc1ccc(-c2cccc3c2C(NCc2ccc(N4CCCC4CC)cc2)CC3)cc1,VBFYTNXZSISOBC-UHFFFAOYSA-N
rxn:2:155692:126794,CCc1c(C)nc(-c2ccccc2C)nc1CNC(C)c1cccc(C2(F)CC2)c1,SIFSOQYDRCIXDC-UHFFFAOYSA-N
rxn:2:121541:143846,CCc1ccc(C2CC2CCNC2CCC(C)(C)c3ccc(-c4cncnc4)cc32)o1,TYGXNLCSXZJNRK-UHFFFAOYSA-N
rxn:2:111809:171769,Cc1cc(NC(c2ccccc2)c2ccc(-c3cncc4cc[nH]c34)cc2)c[nH]1,XHCWBGWKHQNGDO-UHFFFAOYSA-N
rxn:2:109848:168243,CCCC(C)(CNC(C)c1cc(-c2cccc3c2OC(F)(F)O3)ccn1)N1CCCN(C)CC1,ORMGJVAJGGVRKY-UHFFFAOYSA-N
rxn:2:92676:95819,COC(CNC(c1ccccc1C)C1CCCCCC1)c1ccc2ccccc2c1,PRHIIFPCPTYRDQ-UHFFFAOYSA-N
rxn:2:93489:170002,CN1CC(C(C)(C)NC2CCc3cc(-c4ccc(-c5ccccn5)cc4)ccc3C2)C1,DKZGDHNEHWHTGF-UHFFFAOYSA-N
rxn:2:100050:144367,Cn1cccc(-c2ccccc2C(NC2(c3nc[nH]n3)CC2)c2ccccn2)c1=O,RZNQFONIWLDBQT-UHFFFAOYSA-N
rxn:2:125288:162710,COc1cccc(-c2cc3c(cc2C(C)Nc2cnccc2OC2(C)COC2)OCCO3)c1,RNSKDWQSNLQXQJ-UHFFFAOYSA-N
rxn:2:93820:103364,CCOc1cccc(C(CC(C)C)NCCC2CCC3CC2CN3c2ccccc2)c1,LRCZKYDNZKONFH-UHFFFAOYSA-N
rxn:2:112326:98376,CCn1nnc(CNC(c2ccncc2)c2ccc(OC)cc2)c1-c1cccc(OC)c1,VRSHGMUKMULRNX-UHFFFAOYSA-N
rxn:2:81177:108638,CCc1cc(NC2CCCN(CCc3c(C)n[nH]c3C)C2)nn1C(C)C(C)C,VKRLLQLNUIJWCS-UHFFFAOYSA-N
rxn:2:91080:147040,COc1cc(-c2ccccc2C(C)Nc2ccnn2C(C)CCC(C)C)nc(C)n1,NBIRYHPBOQBDFS-UHFFFAOYSA-N
rxn:2:68615:154765,CCn1nc(C)cc1NC1CCC(C)(C)c2ccc(-c3cnoc3C)cc21,KFMZPLGQZBSOBW-UHFFFAOYSA-N
rxn:2:156060:103455,CCc1c(-c2ccc3c(c2)OCO3)noc1NC1CCCC1c1ccccc1OC,DRCJRVNUDLTVKG-UHFFFAOYSA-N
rxn:2:163783:161656,CC(C)C(N[C@@H](C)c1ccc2c(c1)Cc1ccccc1-2)c1ccc(-c2cnn(C(C)C)c2)cc1,CKRFQBISRKUBRT-DEUJGTPJSA-N
rxn:2:155221:83944,CC(NC(CCN1CCOCC1C)c1ccccc1)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1,IVKPBDKQVULDET-UHFFFAOYSA-N
rxn:2:68399:153542,CCOc1cc(OC)c2cc(C(C)NCC(c3c(C)nn(C)c3C)N(C)C)ccc2n1,UFYCYXCFAOMPOL-UHFFFAOYSA-N
rxn:2:83977:108931,Cc1ccccc1N(C)C1CCC(NC(C)(C)c2noc(C3CC3)n2)CC1,KMWQPBSKOUEKJA-UHFFFAOYSA-N
rxn:2:120483:172501,Cc1cccc2c(-c3ccc(C(NCC(C)OCc4ccccc4)C(C)C)cc3)ccnc12,RRXFIIYLEUSEOM-UHFFFAOYSA-N
rxn:2:82185:170396,CCOc1ccc(C)cc1C(C)NC1CCC(C)(C)c2ccc(-c3ccc4nonc4c3)cc21,GHFLSLGMBKJUJZ-UHFFFAOYSA-N
rxn:2:135269:142998,Cc1ccc(C(NCc2ocnc2-c2ccc(CC(C)C)cc2)c2cccc3cccnc23)cc1,MENNOQLAYMTQPO-UHFFFAOYSA-N
rxn:2:145379:98485,Cc1ccccc1-c1n[nH]c2ccc(NC3CCOC(COCc4ccccc4)C3)cc12,VMWVDNODNRWHFE-UHFFFAOYSA-N
rxn:2:78630:98225,CCCN1CC(CC)Oc2cc(CNC3CC4(C)COCC3C4)ccc21,UNMFMXZPCDEQJX-UHFFFAOYSA-N
rxn:2:127413:154300,COc1ccc(C(CCN(C)C)Nc2cnn(-c3ccncc3C(C)C)c2C)c2ccccc12,DKDICOJTJOGWNJ-UHFFFAOYSA-N
rxn:2:127797:88416,CC1CCC(NC2c3cc(C(C)C)ccc3OC2C)(c2ncnn2C)CC1,BYPZIAMYIXOVIY-UHFFFAOYSA-N
rxn:2:86696:148938,c1ccc(C(Nc2nccnc2C2CC2)c2ccc(-c3cnc4cnccn34)cc2)cc1,KVVSJKZDEXMQIX-UHFFFAOYSA-N
rxn:2:82454:172403,CCCc1cnoc1NC1c2ccccc2-c2ccc(-c3ccc4ncoc4c3)cc21,FYSHKFLXKBVCBY-UHFFFAOYSA-N
rxn:2:132918:169539,Cc1cccc2cnc(CNC3c4ccccc4-c4ccc(-c5ccc6cn[nH]c6c5)cc43)cc12,SJMLQHAMEACCMA-UHFFFAOYSA-N
rxn:2:146557:109794,Cc1cccc(-n2nc3c(c2CNC(C)c2cccc4nn(C)cc24)C(C)CC3)c1,FAYJFBWIBPVOKT-UHFFFAOYSA-N
rxn:2:137431:72819,COc1ccc(C)cc1-c1c[nH]nc1CNC1CCCCCC1c1ccc(C(C)C)cc1,RYAHUXCRWWOIBG-UHFFFAOYSA-N
rxn:2:105921:171765,CCCN(C)C1(CNC(CCc2ccccc2C)c2cccc(C)c2)CN2CCC1CC2,XRSPFZFUCUZMMW-UHFFFAOYSA-N
rxn:2:161846:91605,CCC(NC(C)(C)c1nc(C2(c3ccccc3)CC2)no1)C1CCCN1Cc1ccccc1,CSUGSKHJFQKDIT-UHFFFAOYSA-N
rxn:2:103873:98873,C1COC(C2CC2CNC2CC2)C1,OYTQRHCMNSXMNN-UHFFFAOYSA-N
rxn:2:126599:94458,Cc1cc(N2CCOCC2(C)C)ccc1CNC(C)c1cc2c(cn1)OCC2,DZFKLBWXHJLUJH-UHFFFAOYSA-N
rxn:2:90804:151650,Cc1cc(C(C)N[C@H](C)C2CCC(C)CC2)c2oc(-c3ccccc3)cc(=O)c2c1,GDYJNTNBEKUJCQ-ZPBAHIQUSA-N
rxn:2:126639:168828,CCCC(Nc1c(C)ccnc1OCC1CC1)c1ccc(-c2cnc3cc(C)nn3c2)cc1,ZJVRUJBEGACOFF-UHFFFAOYSA-N
rxn:2:125317:151332,Cc1nc(C(C)NCc2cn(C3CCCCCCC3)nn2)cc2ccccc12,SEKIBVFOYICDFY-UHFFFAOYSA-N
rxn:2:138694:94689,Cc1[nH]c(-c2ccncc2)cc1C(C)NCC(C)(C)CCN1CCOCC1,ZPDWYDMCKCGZGG-UHFFFAOYSA-N
rxn:2:102242:160344,Cc1ccccc1C(NC(C)c1cnn(CC2CCCO2)c1)c1ccc(CN2CCCC2)cc1,YPGWQLPFMVNGNA-UHFFFAOYSA-N
rxn:2:107647:89072,CC(CNC1CC2(CCCC2)n2nccc21)CC1CC(F)(F)C1,BYARCJFBAHMLQA-UHFFFAOYSA-N
rxn:2:75739:171676,Cc1cc(-c2ccc3oc(C(C)Nc4ccc5n(c4=O)C4(CC4)COC5)cc3c2)cc(C)n1,VPNRDCVIYNTNQA-UHFFFAOYSA-N
rxn:2:130956:157511,c1ccc(-n2ccc(-c3ccc4c(c3)OCC4Nc3ncc4c(n3)CCCC4)n2)cc1,XQEPOFQWAXQPMG-UHFFFAOYSA-N
rxn:2:80370:66282,CCC(Cc1ccc(OC)c(OC)c1)Nc1cn[nH]c1-c1ccc(C)c(C)c1,ACHBECDEJDMORI-UHFFFAOYSA-N
rxn:2:116413:82816,Cc1ccccc1Cn1cc(CNC(C)c2oc3ccccc3c2C)nn1,INZKLBZPFPPNLN-UHFFFAOYSA-N
rxn:2:135811:95960,Cc1cc(C)cc(C(NCCOc2cn[nH]c2)C2CCCCC2)c1,BYIJJEIJMOPIOE-UHFFFAOYSA-N
rxn:2:95890:170192,CCC1CC(CNC(c2ccc3ccccc3c2)c2c(C)ccc3ccccc23)CCO1,DKSFGXHXHRQTHL-UHFFFAOYSA-N
rxn:2:70586:98873,CCC(C)C(CN(C)C)NC1CC1,UYYMAPKUDHKLHU-UHFFFAOYSA-N
rxn:2:128196:146565,COc1ccc(C(Cc2nc3ccccc3[nH]2)NCC2CC(C)OC2C)cc1OC,WBPTZSLDVZGWPS-UHFFFAOYSA-N
rxn:2:83738:80402,CCOc1cnccc1-n1nc(C)cc1NC(CC(C)C)c1ccccn1,RBWWEGKYKZVQAZ-UHFFFAOYSA-N
rxn:2:83649:77307,COc1ccc(-c2ccc([C@@H](C)NC(C)CCCN3C(C)CCCC3C)cc2)cc1,TYCGYYDCFWROFD-LYUBNGADSA-N
rxn:2:82226:126122,C[C@@H](NC(c1ccc(CN2CCC2)cc1)C1CCC1)c1ccncn1,MAKIQFJJQDUTIX-UJONTBEJSA-N
rxn:2:127381:97242,CCOc1ccc(C(C)NCCc2cnc3c(C)cccc3c2)cc1OC,ONMWJVAVRQWVOR-UHFFFAOYSA-N
rxn:2:116687:152052,Cc1c(-c2ccnc(N3CCOCC3)c2)cccc1C(C)NCc1cc(N(C)C(C)C)ccn1,OYEWWAFXGJEFTJ-UHFFFAOYSA-N
rxn:2:76675:161341,CC(NC1CCC(c2ncc(-c3ccccn3)[nH]2)CC1)c1ccc2c(cnn2C)c1,JCAQZSGHUAQAKB-UHFFFAOYSA-N
rxn:2:106297:105749,CC(C)c1ccnn1-c1cnccc1NC(C)c1ccc(-c2ccco2)cn1,BSCTWPNJTMKDQD-UHFFFAOYSA-N
rxn:2:92080:104828,CC1CCC(NC(C)(C)c2cccnn2)C(CN2CCCCC2)C1,VJKDFUXSRUEPFV-UHFFFAOYSA-N
rxn:2:95655:75004,Cc1cc(C)cc(CC(CCC(C)C)NC(C)C(N2CCCN(C)CC2)C(C)(C)C)c1,IJCKBKFQKSZFCR-UHFFFAOYSA-N
rxn:2:91826:130147,CCc1cccc(-c2ccc(CC(C)NC(CC)c3ccc(OC)nc3C)o2)c1,INDZNVVHLFQNAT-UHFFFAOYSA-N
rxn:2:82339:153256,CCOc1ccc(-c2cc(C(C)NCC3C(c4c(C)cc(C)cc4C)C3(F)F)ccn2)cc1C,KVSKDRATXVRQGI-UHFFFAOYSA-N
rxn:2:165891:138760,COc1ccc(C)cc1C(NC1CCCN(CC(C)C)CC1)c1nccn1C,YPZIRVUSZMPUFT-UHFFFAOYSA-N
rxn:2:148476:76956,COc1cccc(-n2ncc(NCC3CCO3)c2C(C)C)c1,WZFQZBSXFCQHTI-UHFFFAOYSA-N
rxn:2:86281:154890,Cc1[nH]c2ccc(OC(C)C)cc2c1CNC(C)c1ncc(-c2ccc3cnn(C)c3c2)cn1,VBTALKHXORIPLD-UHFFFAOYSA-N
rxn:2:139083:163875,c1ccc(-c2ccnc(C3CCC(Nc4c(C5CC5)c(C5CC5)nn4CC4CC4)CC3)n2)nc1,YPDSEAYAMGMURC-UHFFFAOYSA-N
rxn:2:137798:168162,c1ccc(C(N[C@@H]2C[C@@H]3CC[C@H]2C32CC2)c2ccc(-c3ccc4n[nH]nc4c3)cc2)cc1,YDEYPDFGXBWYKK-HODCNRAXSA-N
rxn:2:119454:96346,CCO[C@H]1C[C@@H]1NCC1CCCO1,INPCWJZUZUHPDE-AGROOBSYSA-N
rxn:2:71027:75828,CC(C)CC(C)NCC1CN(C2CCCCCC2)CCCN1C,IFFUVYBXDMCEOQ-UHFFFAOYSA-N
rxn:2:83186:164301,COc1ccc([C@H](CC(C)C)NC(c2cc3cc(C)ccc3o2)C(C)(C)C)c(C)c1,SZBJETAUWMJOKK-ZZHFZYNASA-N
rxn:2:166952:131350,COc1cc(N2CCC(Nc3cn4nc(-c5ccccc5)ccc4n3)CC2)cc(OC)c1OC,ONHUDZDIUMKMIA-UHFFFAOYSA-N
rxn:2:102376:164558,COCc1cc(NC(c2ccccc2)c2oc3ccc(OC)cc3c2C)nc(C2CC2)n1,ZCRSTLAWPHQVTD-UHFFFAOYSA-N
rxn:2:167676:160080,COc1ccc(C)cc1C(N[C@@H](c1ccc2c(c1)Cc1ccccc1-2)C1CC1)c1ccccn1,YYICKPYHQFUCJS-PBBFAOSKSA-N
rxn:2:111373:73279,Cc1cccc(N(C)CC2CCCC2Nc2ncccc2-n2cc(CN(C)C)cn2)c1,PQUCIVWVBQDBFH-UHFFFAOYSA-N
rxn:2:164908:89892,CCCOc1c(C(C)NCCCCc2cc(C)c3c(C)ccc(C)c3n2)cnn1C,SLWUHFZMPPQLSN-UHFFFAOYSA-N
rxn:2:104864:71294,CC(NCC(c1ccco1)N(C)C1CCCN(C)C1)c1c[nH]c(=O)[nH]c1=O,POILXDGFXSHQPL-UHFFFAOYSA-N
rxn:2:126218:155676,Cc1cnc(NC2CC(C)(C)Cc3c2ccn3-c2cccnc2)c(C)c1,ZWAFDZJCBQGPOG-UHFFFAOYSA-N
rxn:2:94839:79651,Cc1nc(N2CCN(C)CC2)oc1CCNC1C[C@@H]2C[C@H](C1)c1ccccc12,XVVYXUMGFLOFPQ-DFNIBXOVSA-N
rxn:2:122910:152239,COc1cccc(OC(C)C)c1-c1ccc2c(c1)OCC2Nc1nnn(Cc2cc(C)on2)c1C,ZDLXTYQGPAVKJD-UHFFFAOYSA-N
rxn:2:109247:145181,Cc1ccnc(C(Nc2cccc3ncc(C)cc23)c2ccc(C(C)(C)C)cc2)c1,GBUMBLGNBITUSY-UHFFFAOYSA-N
rxn:2:77147:157345,COc1ccc(-c2cnc(N(C)C)nc2)c(C(C)Nc2cc(C)nc(C(C)(C)C)c2)c1,ZEEDKMHAABNAIE-UHFFFAOYSA-N
rxn:2:67879:170774,COc1cc(-c2ccc(-c3ccco3)cc2)ccc1C(C)NCCCO[Si](C)(C)C,ANHCSRWIIHRZMT-UHFFFAOYSA-N
rxn:2:78233:134238,CCC(CCCOC)NC12CC3CC(C1)CC(c1ccccn1)(C3)C2,WSRHRVLOKAGIBS-UHFFFAOYSA-N
rxn:2:139053:119065,CN(C)Cc1nc2cc(NC3CCc4cc(N5CCCC5)ccc43)ccc2[nH]1,QLOCOSUXFLPADX-UHFFFAOYSA-N
rxn:2:81087:148550,CC(C)(C)c1cccc(CCCCNC2CCC(c3cc4ccccc4nn3)CC2)c1,IZBPQCSMPKLUCO-UHFFFAOYSA-N
rxn:2:141135:73038,CCC(NCC(C)c1cc(C(C)C)c(OC)cc1C)c1cnc(N2CCN(CC)CC2)cc1C,CPPFULDBIUXXKY-UHFFFAOYSA-N
rxn:2:69781:143425,CCCC(NC1CC1c1ccc(N(C)C)cc1)c1c[nH]c2c(OC)cccc2c1=O,SJQQDWCOVAKCAQ-UHFFFAOYSA-N
rxn:2:89627:171620,Cc1nc2[nH]ccc2c(C)c1CNC(C)c1ccccc1-c1cc2cccnc2c2ccccc12,GRZBOGGYTKQVQH-UHFFFAOYSA-N
rxn:2:121521:75587,COc1nc(OC2CCCCC2C)ccc1NC1CCC(C)c2ccccc21,DGUWDJXNNHADEX-UHFFFAOYSA-N
rxn:2:94472:153405,Cc1ccc(-c2cn(C)nc2C)c(C(C)NC(C)c2nc3cc4c(cc3[nH]2)OCCO4)c1,JZBPQQAGXMABSJ-UHFFFAOYSA-N
rxn:2:94688:167702,Cc1ccc(NC(C)c2ncc(-c3ccc(N4CCOCC4)cc3)cn2)c2nccnc12,QGYSINGBSPQDQP-UHFFFAOYSA-N
rxn:2:166999:167422,CCOc1cccc(-n2cc(NC3CCc4ccc(-c5c(C)cnn5C)cc43)c(C3CC3)n2)c1,RLJZKWDIFRHLMA-UHFFFAOYSA-N
rxn:2:108724:157452,c1ccc2cc3c(cc2c1)CCCCC3NCCCc1ccc2c(c1)CCCCO2,WTMUPJXDTITMTP-UHFFFAOYSA-N
rxn:2:145396:150229,COc1ccc(-c2c(CNC3CCCCC3Oc3ccc4ccc(=O)oc4c3)nc(C)n2C)cc1,MLXGDUVYWQPSME-UHFFFAOYSA-N
rxn:2:121132:170334,CCc1cn(C2CCCOC2)nc1NC1CCc2ccc(-c3ccnc4c(C)cccc34)cc21,NXKCOIUUXZOOHZ-UHFFFAOYSA-N
rxn:2:75303:171961,COC[C@H](NC(C)c1cccnc1-c1cccc2ccccc12)c1nnc(-c2ncccn2)o1,ZPHXTZADNIRSOL-UGNFMNBCSA-N
rxn:2:94105:156133,Cn1cnc(-c2ccc3c(c2)C(Nc2cn(C)c(=O)n(CC4CCC4)c2=O)CC3)c1,NQFZJRANMMAECQ-UHFFFAOYSA-N
rxn:2:162569:66104,Cc1ccc(-c2cc(C)nc(C(C)NC(c3cccc(C)n3)c3cccc(C)n3)n2)cc1,GCQGJQCNEKKGRC-UHFFFAOYSA-N
rxn:2:104020:149981,Cc1nc(-c2cnccn2)ncc1C(C)NCc1cn(C2CC2)nc1C1CC1,JDOBDPAIWZKIKE-UHFFFAOYSA-N
rxn:2:136439:134155,CC(Nc1cc(N2CCCN(C)CC2)ncn1)c1cccc(-n2cnnc2)c1,BILHRLDDHYXUDD-UHFFFAOYSA-N
rxn:2:82817:169875,CCCc1ccc(-c2ccc(OC)c(C(C)N[C@@H]3CC4CCN3C4)c2)cc1,AZLWPXRYXDNWHS-FJDUUPPCSA-N
rxn:2:118387:162891,CC(C)Cn1cc(-c2ccc3ncc(C(C)N[C@@H](C)c4ccon4)n3n2)cn1,WCHJIBLAUCJOJA-MLCCFXAWSA-N
rxn:2:136093:115412,CCOC1CCCCCC1NC(CC(C)C)c1cc(C)cc2c1OCCCC2,JRGHNNXXWNEPED-UHFFFAOYSA-N
rxn:2:76292:142183,CC(CC1CCCCO1)NCC=N,CWLKIXLQTOGICG-UHFFFAOYSA-N
rxn:2:117044:129729,Cc1ccnc(-n2cc(CNC(CCc3ccccc3)c3ccccc3)cn2)c1C,NUBHYRCUUNVCHW-UHFFFAOYSA-N
rxn:2:153611:74530,Cc1ccc(-n2cc(NC3CCOC3)c(C3CCC3)n2)c(C)c1,RHDMLGZYFJEQRL-UHFFFAOYSA-N
rxn:2:144792:73133,COc1ccncc1-n1cc(NC2CCc3cc(C)ccc32)c(C2CCC2)n1,CSIOHBUSNVSACR-UHFFFAOYSA-N
rxn:2:85245:89795,Cc1ccnc(Oc2cccc(CNCC3COCCO3)c2)n1,FDVYVTFOAMOQCR-UHFFFAOYSA-N
rxn:2:158690:100348,CCN1CCN(c2ccc(C(C)Nc3ccccc3OCc3noc(C(C)(C)C)n3)cc2)CC1,NHKWRRVNZPKZSD-UHFFFAOYSA-N
rxn:2:97742:171248,Cc1ccc(-c2cncc(C(NC(C)CCC3CCC(C)CC3)c3ccccc3)c2)cc1,IDVZWQKDBXBPSP-UHFFFAOYSA-N
rxn:2:146738:149008,COc1ccccc1C(NCc1cnc(Cc2ccccc2)[nH]c1=O)c1c[nH]c2ccccc12,GWADFGQAFGAYGG-UHFFFAOYSA-N
rxn:2:149599:169535,Cc1cc(C)c(C)c(-c2cccc(C(C)Nc3occ(C(C)(C)C)c3-c3nccn3C)n2)c1C,GLVAVAJMSGYGIP-UHFFFAOYSA-N
rxn:2:68342:156950,CC(NCC(F)(F)c1ccn(C)n1)c1ncc(-c2cnn(C3CCOCC3)c2)cn1,KDLBMVFQNCLAOI-UHFFFAOYSA-N
rxn:2:141939:172274,c1cncc(C(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccc(-c3cccc4cc[nH]c34)cc2)c1,QDCOFIZRGPBFLM-AGBJGEAJSA-N
rxn:2:151165:147847,CCc1nn(-c2cncc(C)c2)c(NC(C)c2ccc(-c3ccc(=O)n(C)n3)c(C)c2)c1C1CC1,UCNONPMYVOCWJY-UHFFFAOYSA-N
rxn:2:92196:77105,CCCCN1CCCCC1C(CC)NC[C@H](C)Cc1ccc(C(C)(C)C)cc1,VAZDLMLXLDPPEA-BURHJUHKSA-N
rxn:2:86752:171057,COc1ccc2nccc(NC(C)c3ccccc3-c3cnc4ccc(C)cc4c3)c2n1,NWZQVTNOKXHCDK-UHFFFAOYSA-N
rxn:2:120700:173131,CCOc1cc(C)c(-c2cccc3c2CCCC3NC(C)c2nc(CC)cc(=O)[nH]2)cc1C,JEAQJEXBRJRXAM-UHFFFAOYSA-N
rxn:2:79887:95838,CC(NCCC1CN(Cc2ccccc2)CCO1)c1cnc2cccnc2c1,FKHHTNLMQLQKEQ-UHFFFAOYSA-N
rxn:2:167669:119960,CCCc1ccc(C(NC(c2ccc(C)nc2C)c2cc(C)oc2C)C(C)(C)C)cc1,NCRVNXMHROAZTP-UHFFFAOYSA-N
rxn:2:94048:172895,Cc1ccccc1-c1ccc2c(c1)CCCC2N[C@@H](c1ccc(C(C)C)cc1)C1CCC1,NBJZXTTWDKXNEY-NLIBRCFJSA-N
rxn:2:165872:90851,CC[C@@H](NC1CCCN(C)C1)c1nnc(-c2n[nH]c3ccccc23)o1,IGGYCKSXZZDEGX-TYZXPVIJSA-N
rxn:2:82603:118670,Cc1cccc(CCC(C)NCc2c(-c3ccco3)n[nH]c2C2CCC2)c1C,YWRCNVPBNHJHFE-UHFFFAOYSA-N
rxn:2:85693:105165,COc1c(C)cc(C)cc1C(C)NCc1ccc(OCC2CCOCC2)cc1,YVBJZZGQJCSWDN-UHFFFAOYSA-N
rxn:2:155476:68569,Cn1cc(-c2nc3ccc(NC4CC5C6CCN(CC6)C5CC4c4ccccc4)cc3o2)cn1,MWGWOCVAKNKGKF-UHFFFAOYSA-N
rxn:2:106879:114842,Cc1ccc(C(CN2CCCCC2)Nc2cccc3c2CCC2(CC2)C3)c(C)c1,XYTGQBUTIFQYOZ-UHFFFAOYSA-N
rxn:2:82654:159898,COc1cccc2cc(-c3cccc(C(C)NC4CCCCCC4Oc4ccccc4)n3)[nH]c12,JLDSQEOETGYRDW-UHFFFAOYSA-N
rxn:2:108566:126508,CCc1cnccc1C(C)NC1CCC2(CC1)COCCO2,XXCAZFURXCVPRQ-UHFFFAOYSA-N
rxn:2:119005:123476,c1nc(C2CCOC2)cc(N2CCC(NCc3cn(CC4CCCO4)nn3)CC2)n1,JWBABJPOEIOKBM-UHFFFAOYSA-N
rxn:2:152240:160607,COc1cccc(-c2ncc(CCNC(c3ccccc3)c3ccc(N(C)C)nc3C)c(=O)[nH]2)c1,CEHUWMJNUSFOCE-UHFFFAOYSA-N
rxn:2:109212:152074,COc1ccc2cc(C(Cc3ccncc3)Nc3cc(C)nc4ncnn34)ccc2c1,WNHBMURGUULJED-UHFFFAOYSA-N
rxn:2:85306:157600,CCCCn1c(NC2CCc3cc(-c4cc(OC)ccc4OC)c(OC)cc32)cc(=O)[nH]c1=O,ZZNQRZBDSLYBLB-UHFFFAOYSA-N
rxn:2:143317:157261,CCOc1cc(C(C)N[C@H](c2c(OC)ccc3ccccc23)C2CCC2)cc2ccc(=O)[nH]c12,NYMIUWJUFHBIBJ-MPRLKSRNSA-N
rxn:2:100610:101817,CCCc1ccc2c(c1)C(Nc1cc(-c3cn[nH]c3)nn1C)C(CC)O2,VPZQOKFXKNKSRA-UHFFFAOYSA-N
rxn:2:139879:169868,CC(CN1CCC1)NC1CCc2ccc(-c3nccc4c3[nH]c3ccccc34)cc21,LLORRDCXRDWUIJ-UHFFFAOYSA-N
rxn:2:95265:156531,CC(F)(F)c1cc(CNC2CCc3cccc(-c4ccc5[nH]ccc5c4)c32)cc(C(C)(F)F)c1,DWYZLBFQZULQII-UHFFFAOYSA-N
rxn:2:147192:91425,COc1ccc(C)c2c(C)c(C)n(CCCNC3CCCC3Cc3ccccn3)c12,SBQSMRLJPACWGH-UHFFFAOYSA-N
rxn:2:153239:168679,CC(Nc1ncc(-c2ccccc2)c2ncccc12)c1ncc(-c2cn(C)c3ccccc23)cn1,YRYBEHXACUDFIU-UHFFFAOYSA-N
rxn:2:137036:156361,Cc1cc(C)cc(Oc2cc(C(C)Nc3ccc(CN(C)Cc4cnn(C)c4)cn3)ccn2)c1,FKEIWLZFDKSWNT-UHFFFAOYSA-N
rxn:2:71250:92940,CC(C)Cn1cnnc1CC1CC(NCC2CCCN2c2ccc(C(C)(C)C)cc2)C1,OWLSWQOVCVIFDW-UHFFFAOYSA-N
rxn:2:124124:169018,CCCCOc1ccccc1-c1ccc2c(c1)OCCC2NCc1cc2ccccc2n1CC,SLGKBQCMGAMJNI-UHFFFAOYSA-N
rxn:2:101923:151506,c1cnc2c(-c3ccc4c(c3)C(NCCC3CC3c3ccc5c(c3)CC5)CCC4)[nH]nc2c1,VPXQLEPDHJNRFK-UHFFFAOYSA-N
rxn:2:110728:81111,CCOc1cc(C(CC)Nc2cncc(-c3nnnn3C(C)(C)C)c2)ccc1OC,MYKQSCVDLUQTQH-UHFFFAOYSA-N
rxn:2:166355:169316,COc1ccc(-c2[nH]c(CNC(CCc3ccccc3)c3cc(C)cc(C)c3)nc2C)cc1OC,BOJVNUVLKDRCOG-UHFFFAOYSA-N
rxn:2:68082:93251,CCC(C)[C@@H](NC1CC2CC(C)CC34C2CCCN3CCCC14)c1ccoc1,AFWAWVSCEVVEIR-GEJAJTJTSA-N
rxn:2:90761:147286,Cc1onc(NC2CC(C)Cc3c2cnc2[nH]n(-c4ccccc4)c(=O)c32)c1C(C)C,NFHUXYGBSQSFAU-UHFFFAOYSA-N
rxn:2:92264:68595,Cc1ccc(C(C)n2cc(NC3COCc4cn(C)nc43)cn2)c(C)c1,MLKDXQWIXPJNRL-UHFFFAOYSA-N
rxn:2:80843:148578,COc1cc(OC)c2c3c([nH]c2c1)CCCC3Nc1cn(-c2ccc(C)nc2)nc1C,DTZXQQPONHMWPM-UHFFFAOYSA-N
rxn:2:89429:126965,Cc1c(C)c(C)c(C(NC2CC=NCC2)C(C)(C)C)c(C)c1C,NPZVMQHYXLLCDP-UHFFFAOYSA-N
rxn:2:89831:152094,COc1ccc(CC(Nc2cccnc2-n2cccc2)c2ccc(OC)cc2)cc1,GNGHLVWPOKCLBU-UHFFFAOYSA-N
rxn:2:89273:73685,CCOc1ccccc1CCC(C)Nc1[nH]ncc1-c1ccc(C)cc1,SIGVKQQSOLVNAU-UHFFFAOYSA-N
rxn:2:155848:87685,CCC(F)(F)C(NC(Cc1ncc[nH]1)C1CCCc2ccccc21)c1ccccc1,LUDGNZYRFHHRJN-UHFFFAOYSA-N
rxn:2:123121:151994,CCCCc1ccc(C(C)NC2COc3cccc(-c4ccccc4OC)c32)cc1,PNKZPUOKTTYYPY-UHFFFAOYSA-N
rxn:2:131842:127742,CCC(C)NC[C@H](C)N(CC)CC,SXMDDNUQWXQJPJ-DTIOYNMSSA-N
rxn:2:91169:115646,Cc1nn(C)c(C)c1C1C(CCNC(C)c2ccc(C)n(C3CC3)c2=O)C1(F)F,VVAHVLODJKJFAC-UHFFFAOYSA-N
rxn:2:141792:172591,CC1CCc2cc(NC(c3ccccc3)c3ccc(-c4c[nH]c5cnccc45)cc3)ncc2C1,VTOQDVNJSGYZPH-UHFFFAOYSA-N
rxn:2:66808:134371,CCCC1CN(Cc2ccccc2)CCC1Nc1c(-c2ccccc2)nc2n1CCCC2,JFYMMDUGZBSFQT-UHFFFAOYSA-N
rxn:2:74599:163913,COCCOc1ccc(-c2ccc3c(c2)CCC(NC2(c4cccc(C)n4)CC2)C3)cn1,GYMNESFOKWUAPH-UHFFFAOYSA-N
rxn:2:99524:147019,CCOc1cc(-n2cc(NC(c3ccc(-c4ccc(OC)cn4)cc3)C(C)C)c(C)n2)ccn1,BEWNNJVPGWJURE-UHFFFAOYSA-N
rxn:2:68184:135552,CCCCN1C(C)CCCC1CNC(CC)C1CCN(c2ccccc2)C1,QDFOXOCBKBPUBP-UHFFFAOYSA-N
rxn:2:68740:98527,CC(NCC(C(C)c1ccc2c(c1)CCC2)N(C)C)c1cccc(-n2cnnn2)c1,HOKUAUHNEWSOPR-UHFFFAOYSA-N
rxn:2:97995:95351,CC(CCCCN1CCOC(C)C1)NCC(c1ccco1)N1CCCC2CCCCC21,XCZLYOIGECIWSS-UHFFFAOYSA-N
rxn:2:168013:146064,COc1ccccc1-c1c[nH]c2ncnc(NC(c3ccccc3C)c3c[nH]c4ccccc34)c12,VRRQURRQDSCWCZ-UHFFFAOYSA-N
rxn:2:109174:171989,c1ccc(-c2ccc3c(c2)C(NC[C@H]2C[C@H](n4ccnc4)C2)CCC3)c(-c2ccncc2)c1,RVBNOGNGWIQWIW-APBNAOAJSA-N
rxn:2:119525:103317,CC(C)CC(Nc1ccnc(C2CCCC2)n1)c1ccccc1OC(C)C,SVKHUECMOFCWQH-UHFFFAOYSA-N
rxn:2:89919:165463,CCOc1cccc(-c2cccc3c2CCC3NCCc2noc3cc(C(C)C)oc23)c1,DGUWRPJUZXYUNF-UHFFFAOYSA-N
rxn:2:87053:172703,CC(NCc1nnc(Cn2cnnn2)o1)c1ccccc1-c1ccc2[nH]c3c(c2c1)CCCC3,OKMQTEHZXKDORD-UHFFFAOYSA-N
rxn:2:131153:130379,CN(c1ccccc1)c1nccc(CNC2CCCc3ccncc32)n1,DDYLRPDXMPJSCV-UHFFFAOYSA-N
rxn:2:151329:103959,CCc1nn(-c2cc(C)nc(C)c2)c(NC2CCCOc3cccnc32)c1C,JVNSDNASIKRXJD-UHFFFAOYSA-N
rxn:2:152132:68132,CC(C)(C)N1CCCC(Nc2ncnc3c2ncn3CC2CCCCC2)CC1,VOBVOVPSLPYLDX-UHFFFAOYSA-N
rxn:2:132017:167696,COc1ccc2[nH]c(-c3cccc(C(C)Nc4cn(C5CCOCC5)nc4C)n3)cc2c1,DSQGGMZITOMQKB-UHFFFAOYSA-N
rxn:2:70017:81319,CC1(COCc2ccccc2)CCC(Nc2cc(-c3ccccc3)ncn2)C1,OSEQCQFURNWZQM-UHFFFAOYSA-N
rxn:2:158262:132239,COc1ccc(C2CC(Nc3cnn(C(C)c4cccc(C5CC5)c4)c3)CCN2C)c(OC)c1,VRCZELMDVLLANM-UHFFFAOYSA-N
rxn:2:139400:87367,CCC(C)c1ccc(Oc2ccc(NC(C)c3ccc4nonc4c3)cc2)cc1,FZHRXRSBTHOJCR-UHFFFAOYSA-N
rxn:2:95573:107233,CCCC1Oc2ccc(C)cc2C1Nc1nc(-c2cc(C)ccc2OC)n[nH]1,VCGQAXWAZFTSLQ-UHFFFAOYSA-N
rxn:2:153752:66377,Cc1ccc(N(C)Cc2ccoc2C)cc1NC1CC(C)C1C,LFWVPKVULCTXHC-UHFFFAOYSA-N
rxn:2:76103:171568,CCCCc1ccc(C(Nc2ccc(C)cc2C(C)C)c2cnc3ccccc3c2)cc1,KGXVKFMKEWWOGQ-UHFFFAOYSA-N
rxn:2:78160:168971,COc1ccc(NC(c2ccc(-c3ccc4c(c3)CC4)cc2)C2CC2)c2[nH]ccc12,BLPNFTXRGANLMF-UHFFFAOYSA-N
rxn:2:86172:114474,CCCN(c1cc(NC2c3ccccc3CC23CCCC3)ccc1C)C1CC1,NHVPSCNUFHWBCD-UHFFFAOYSA-N
rxn:2:81514:152748,Cc1cccc(C(CC(C)(C)C)NC2CCN(Cc3ccccc3)CC2OCc2ccccc2)c1,ISGDQTCDQSAAHQ-UHFFFAOYSA-N
rxn:2:100383:169026,CCn1cc(C(NCc2cnn3cc[nH]c23)c2cccc3ccccc23)c2ccccc21,WLZXIFXTBKBOFK-UHFFFAOYSA-N
rxn:2:88810:167810,COc1cccc(OC)c1C(NCCc1c[nH]c2nc(C)nc(C(C)C)c12)c1ccc(C)cn1,MFZUDQFHWMCRBG-UHFFFAOYSA-N
rxn:2:80668:92282,Cc1cc(C)c(CC(C)CNC2CC(n3ccnn3)C2)c(C)c1,LZJSPEHZDOPKDQ-UHFFFAOYSA-N
rxn:2:130871:136192,Cc1ccc(C(CN2CCCCCC2)NC2CCCc3c2cc(C)n3CC2COCCO2)c(C)c1,HEYVHJZQLBOHKS-UHFFFAOYSA-N
rxn:2:141352:169149,COc1cc(-c2cc(C)c(OC)c(C)c2)ccc1C(C)NC1CCc2[nH]c(=N)ncc2C1,BVMNTZGZMPCHKK-UHFFFAOYSA-N
rxn:2:164063:107186,Cc1cccc(COc2cc(C)c(C)cc2NC(CCC2CCCCC2)C2CCCC2)c1,NJJUZBAIYBJUJX-UHFFFAOYSA-N
rxn:2:135094:172985,CCc1ccc(Oc2ccc(CNC3CCc4c(-c5ccccc5C5CC5)cccc43)o2)cc1,ABKXTJQHQBXQSN-UHFFFAOYSA-N
rxn:2:142239:98873,Cn1c(CCNC2CC2)noc1=O,JWXQWDJGWLJALV-UHFFFAOYSA-N
rxn:2:164800:75385,COc1ccc2cccc(C3(NC[C@@H]4CCCCN4Cc4ccccc4)CC3)c2c1,BAZRSWXADGFCTD-QHCPKHFHSA-N
rxn:2:96753:170374,CCOc1cc(C)c(-c2ccc(C(CC)Nc3cc(C(C)(F)F)ccc3C)cc2)cc1C,IBVIPIJAWSTEJS-UHFFFAOYSA-N
rxn:2:93027:101411,CCCN(c1cc(NC2CCCC2c2ccc(CC)cc2)ccn1)C1CC1,FWGHDYFDVHTBHZ-UHFFFAOYSA-N
rxn:2:132407:91750,CCc1ccc(C(CN2CCN(C)CC2)Nc2cc(C3CC3)nn2C)cc1,QOSKNAYNMZIGLE-UHFFFAOYSA-N
rxn:2:162681:93503,COc1ccc2[nH]c(Cc3coc(NC(C)CCCc4ccc5c(c4)OCCO5)c3)cc2c1,HIZZJDHITWLVOT-UHFFFAOYSA-N
rxn:2:104050:137714,Cc1cc(C)cc(-c2ccc(C(C)NC3CCCC3)cc2)c1,SHMVRHGXKPZBBC-UHFFFAOYSA-N
rxn:2:144942:165457,COc1cccc(C(Nc2cccc(-n3cc(C)[nH]c3=O)c2)c2ccccc2CN2CCCC2)c1,LAWKRNBEVJWUFT-UHFFFAOYSA-N
rxn:2:77878:171914,CCCOc1nnccc1NC(c1ccccc1)c1ccc(-c2c[nH]c3ccncc23)cc1,YAHGAODHQKKVRI-UHFFFAOYSA-N
rxn:2:79789:170093,COc1cccc(OC(C)C)c1-c1ccc(C(C)NCC[C@@H]2CCN(C)C2)c(C)c1,IEHSLLMMSNIVTO-BPGUCPLFSA-N
rxn:2:79865:168091,CCC(CC)CN1CCC(NC2CC(c3ccccc3)Cc3nc4nc(C)nn4cc32)C1,ZHMZTVSFLWEKNQ-UHFFFAOYSA-N
rxn:2:68580:103652,CCCCC1CCC(c2ccc(C(C)N[C@H](C)CCOC(C)(C)C)cc2)CC1,LFODQRAHJBTLEK-AYUSVDGXSA-N
rxn:2:89049:87796,CCc1cnn(C2CCOCC2)c1NC1CCCc2c1cnn2C1CCCC1,PQGIYKZNDAQZNG-UHFFFAOYSA-N
rxn:2:79537:100990,CC1OCCn2ncc(NC3CCCN(c4ccc(C5CCC5)nn4)C3)c21,XYVPCPRIELNVGG-UHFFFAOYSA-N
rxn:2:123321:107733,CCCc1nc(NC(C)Oc2ccc(C3CCC(=O)CC3)cc2)nc(OC)n1,YMXWPEGCPSGJSJ-UHFFFAOYSA-N
rxn:2:77654:126333,CC[C@H](NC(C)c1cn(C)c2cnccc12)c1cccc(OC)n1,KNUHFXOEJGEVLZ-VYIIXAMBSA-N
rxn:2:94526:73161,CC(n1ncc(NC2CCCc3c2ccn3C2CC2)c1C1CCCCC1)C(C)(C)C,CSKURORNVPXAOF-UHFFFAOYSA-N
rxn:2:103160:150657,Cc1ccc(N(CC(C)C)C(C)C)c(NC(c2ccccc2)c2cc3ccccc3[nH]2)c1,VUIVDBVYGMXUPG-UHFFFAOYSA-N
rxn:2:150908:87594,CCCCC(C)Nc1ccc2ncnc(N3CCCCC3)c2c1,LKRFAXBKQKNYPR-UHFFFAOYSA-N
rxn:2:98296:97580,CCC1COC(C)CN1c1cc(CNC2CCC3(CC3(F)F)c3ccccc32)ccn1,PQPMEQYCIZBWLG-UHFFFAOYSA-N
rxn:2:130731:72817,c1ccc(OCCN2CCC(Nc3cn(C4CCOC4)nc3CC3CCC3)CC2)cc1,SIEXNVBKWWBHSW-UHFFFAOYSA-N
rxn:2:142870:76222,CCc1c(CNC(C)c2cnc3nccn3c2)nnn1-c1cccc(C)c1C,TYCXNIANMCNKIA-UHFFFAOYSA-N
rxn:2:107020:126508,Cc1cc(NC2CCC3(CC2)COCCO3)ccc1N1CCCOC(C)C1,LZZORRGRNVXVKL-UHFFFAOYSA-N
rxn:2:139972:155584,COc1ccc(C)cc1-c1ccc(OC)c(C(C)NCC2CC(c3ccccc3)CO2)c1,QDJBDLORYBNUJP-UHFFFAOYSA-N
rxn:2:87382:144350,CC(Cc1ccon1)NC(c1ccccc1)c1ccc(-c2cccn3ncnc23)cc1,YXVZKKVVFYKKHB-UHFFFAOYSA-N
rxn:2:75464:87373,Cc1ccc(C(CN2CCCCCC2)NC(C)c2cn[nH]n2)cc1C,NKDQPZTZIXRFHV-UHFFFAOYSA-N
rxn:2:146101:151142,Cc1cc(C)nc(Oc2cccc(C(C)Nc3c(-c4ccccc4C)ncn3C(C)(C)C)c2)n1,LLQNTEBXUNUOMM-UHFFFAOYSA-N
rxn:2:135014:74093,COCC1(COC)CCC(NCC(c2ccccc2C)N2CCC(C)CC2C)CC1,BLJONJHKIRHRDU-UHFFFAOYSA-N
rxn:2:114340:171621,O=c1cc2c(NC3c4ccccc4-c4ccc(-c5ccc6conc6c5)cc43)cccc2n[nH]1,KNCBFCFEONXMLM-UHFFFAOYSA-N
rxn:2:77009:119233,Cc1ccc(Cc2nnc(CNC3C[C@H]4COC[C@@H]34)[nH]2)cc1C,FMURMXDFIOVQSP-QMRHZFGWSA-N
rxn:2:137711:114659,Cc1cnc(C(C)NCC(F)(F)CN2CC(C)OC(C)C2)o1,QNKVKSAKTILEFX-UHFFFAOYSA-N
rxn:2:104775:143099,CCC(NC1COCC1Oc1cccc(C)n1)c1cnc(N2CCc3ccccc3C2)cc1C,STLWBUGGMLAACI-UHFFFAOYSA-N
rxn:2:152616:156511,Cc1nn(-c2cc(C)c(=O)n(C)c2)cc1NC1CCc2cc(-c3ccccc3)ccc2C1,UTWJIGCGXPKAAG-UHFFFAOYSA-N
rxn:2:101051:170452,Cc1cc2ncc(NC(C)c3ccc(C)c(-c4ccc5c(c4)Cc4ccccc4-5)c3)cc2[nH]1,PLVHOGQHTLVYSD-UHFFFAOYSA-N
rxn:2:88178:169038,Cc1cn(C)nc1CNC(C)c1ccccc1-c1ccnc2c1ccc1cccnc12,IFXIIPXHXJHYBS-UHFFFAOYSA-N
rxn:2:116020:149503,COCC(CC1CCOCC1)NC1CCN(Cc2ccccc2)[C@@H](c2ccccc2)C1,AVSISFPTMVYNMP-WZDPVOGJSA-N
rxn:2:138964:92177,CCCn1c(C(C)C)ccc(CNC2CCN(c3ncccn3)CC2)c1=O,KABBXZBWDMIDAW-UHFFFAOYSA-N
rxn:2:80304:158381,Cc1cc2[nH]ncc2cc1-c1cccnc1C(C)NC(C)(C)Cc1ccccn1,JTRSSASQGGYPRY-UHFFFAOYSA-N
rxn:2:151813:91651,Cc1ccc(C)c(CC(C)CC(C)Nc2[nH]nc(C3CC3)c2-c2ccc3c(c2)OCO3)c1,XEOOEAOWKMOWQU-UHFFFAOYSA-N
rxn:2:134126:137621,CC1(C)C2CCC(NCc3ccc(CN4CCCCC4)cc3)C21,DAEWGGKOTYVUQE-UHFFFAOYSA-N
rxn:2:87632:118304,Cc1cnc2n1CCC2NCc1cccc(CN2CCCN(C)CC2)c1,DFBJUMAOLZRCQZ-UHFFFAOYSA-N
rxn:2:109245:155909,COc1ccc(CCC(NC2CCN(c3nc4ccccc4o3)CC2)c2ccccc2)cc1,SESXVPJZALCKGI-UHFFFAOYSA-N
rxn:2:129660:152521,Cc1n[nH]cc1-c1ccc(C(C)Nc2cc3c(cn2)COC3C)c2c1OCO2,RTQVOIQKQMZWIQ-UHFFFAOYSA-N
rxn:2:107224:83528,Cc1cccc(C(CNC2CCCOc3c(C)cc(C)cc32)N2CCCC2)c1,FPAOMSRWFJJANF-UHFFFAOYSA-N
rxn:2:101870:170311,Cc1cccc([C@H](NC(C)c2c[nH]c3ccc(-c4ccccc4CN(C)C)cc23)C2CCC2)c1,KHROVGZNGHNOHP-VGFJAJBZSA-N
rxn:2:136141:172478,CC(CCN(C)CC(C)(C)C)NC(c1ccccc1)c1ccccc1-c1cccc2[nH]ccc12,OLPDQZMXGTXRJH-UHFFFAOYSA-N
rxn:2:105850:170327,CC(NC1(C)CCCCC1C(C)(C)C)c1cnc(-c2ccc3ccc4ccccc4c3c2)cn1,CEAOHAZYOMVIFD-UHFFFAOYSA-N
rxn:2:157612:138733,CCc1nccn1-c1ccc(NC2CC(c3ccn(C)n3)C2)c2ncccc12,PAJXNNMNOQXHJY-UHFFFAOYSA-N
rxn:2:67099:105231,COc1cc(OC)c([C@@H]2C[C@H]2NC2CCN(c3ncc(C)cn3)CC2)cc1OC,JVCWJYMEIGQYOC-FUHWJXTLSA-N
rxn:2:78691:151479,COc1cc(OC)cc(-c2cc(C)cc3c2OCCC3NCc2ncccc2OCC(C)C)c1,GIXODUWFQHIPFA-UHFFFAOYSA-N
rxn:2:65872:159108,CC(C)Cc1ccccc1CNC(C)c1cc2cccnc2nc1-c1ccccc1,LOQRCEPLXBXDLI-UHFFFAOYSA-N
rxn:2:141186:164520,CC(C)C(NCc1cnc(C2CC2)nc1)c1ccc(-c2cnc3ccccn23)cc1,SQGJROUEZGYAAT-UHFFFAOYSA-N
rxn:2:94253:172488,Cn1cnc2nc(NC3CCc4ccc(-c5cccc6[nH]c7ccncc7c56)cc43)cnc21,MOLJVBONPMWRCM-UHFFFAOYSA-N
rxn:2:147018:77964,CCC(NC1CCc2c(C)ccc(C)c21)c1nc2cc(OC)ccc2n1CC,FXIFAPYHYZQCJD-UHFFFAOYSA-N
rxn:2:156896:78408,Cc1cc(C)c(-c2c(CNC3CCC(C4(c5cccnc5)COC4)CC3)nn(C)c2C)c(C)c1,YCRBDIBBHAESJM-UHFFFAOYSA-N
rxn:2:105518:163378,CCC(C)C(CNC(C)c1ccc(-c2ccc(OC)cc2)nc1)N1CC(C)OC(C)C1,CLLATCPFKIMUNA-UHFFFAOYSA-N
rxn:2:90633:119697,COc1cccc(OC[C@H]2CC[C@H](NC(C)c3cc(C)ccc3OC)CC2)c1,AZFOTJRZXAFOJV-JUUMZCOKSA-N
rxn:2:69305:129341,COc1cc(CCNC(c2ncco2)c2c(C)cccc2C)c(OC)c2c1CCCC2,DMNWLQNSHLSKBZ-UHFFFAOYSA-N
rxn:2:125506:157007,CCOc1cc(C)c(-c2cnc(C(C)Nc3nnc4nc(C)c(=O)[nH]n34)nc2)cn1,LYTNQQREBRHZKF-UHFFFAOYSA-N
rxn:2:79630:168666,COc1cc(-c2ccc3c(c2)oc(=O)n3C)cnc1C(C)NC(C)(C)C1CCCCCC1,QGXHKKHMLWPQAN-UHFFFAOYSA-N
rxn:2:98337:134006,CCCCc1ccc(C(N[C@H]2CN(Cc3ccccc3)CC2(F)F)c2ccco2)cc1,LDLROOCDAQEAPD-SKCDSABHSA-N
rxn:2:79339:66954,COc1cccc(C(CC(C)(C)C)NC(c2ccnnc2)C(C)C)c1,UGFYZUJTPHKERJ-UHFFFAOYSA-N
rxn:2:67624:81002,CCCCC(Cc1ccc(C)cc1)NC1CN(c2cnccn2)C1,ZJJKDOGECKTPJD-UHFFFAOYSA-N
rxn:2:66854:82312,CC(CCN(C)C)NCc1cc(CC2CCCC2)n(C2CCCC2)n1,HJTHMYFUIYPTEZ-UHFFFAOYSA-N
rxn:2:68888:170272,Cc1ccc(-c2cc(C)c(C(C)NC34CCC(c5nccnc53)C4(C)C)c(C)c2)c(C)c1,HJVSZFVMACFEBR-UHFFFAOYSA-N
rxn:2:88372:67691,CC(C)c1cccc2nc(NC(C)c3cccc(-c4ccc[nH]4)c3)ccc12,LJJVGQLQTMATED-UHFFFAOYSA-N
rxn:2:103247:150431,c1ccc2cc(C(Cc3ccncc3)N[C@H]3C[C@H](n4ccnc4)C3)ccc2c1,FKWVWEBOPROGHZ-IHJHTLIFSA-N
rxn:2:96772:96015,Cc1cc(C)c(CN2CCCCC2CNC2CCC2C)c(C)c1,DLHSFHDBNDPGEG-UHFFFAOYSA-N
rxn:2:101053:152502,CCc1c(C)[nH]c2ccc(NC(C)c3ncccc3-c3c(OC)cccc3OC)cc12,JQAIFNDAXJHZAA-UHFFFAOYSA-N
rxn:2:66217:124546,COc1cnc(C(C)N[C@@H]2C[C@H]2c2ccc(N(C)C)cc2)nc1,ORIBVINKDYNHBP-CRRZLINXSA-N
rxn:2:128923:117215,CCCCCC1CCCC1NCCCCc1ccncc1C,OJRDAVCMTYADBU-UHFFFAOYSA-N
rxn:2:96415:160836,CCOc1ccc(-c2cnc(C(C)Nc3c(C4CC4)ccnc3C)c(OC)c2)cc1,MXQBWBVZTYEUDP-UHFFFAOYSA-N
rxn:2:79111:173010,COc1cc(OCc2ccccc2)c2cc(C(C)Nc3ncc(-c4ccccc4C)o3)oc2c1,XEZGNOUJULCYRM-UHFFFAOYSA-N
rxn:2:168528:91358,CO[C@H]1CCCC1NC(CC(C)C)c1ncc(-c2cccc(C)c2)[nH]1,FBPGFYIMAXWVNW-QLOJAFMTSA-N
rxn:2:126183:158979,CCc1cn2c(n1)C(CC(C)NC(C)c1ccc(-c3ccccc3CN(C)C)cc1C)CCC2,KUIXBMYRFZJECF-UHFFFAOYSA-N
rxn:2:163295:155992,Cc1c(C)n(CCC(C)C)c2ncnc(NC(C)c3cccc(-c4ccc5c(c4)OCCO5)c3)c12,ACGCLAOEVDYJLP-UHFFFAOYSA-N
rxn:2:99952:73276,CC(Nc1ccc(C(C)OCc2ccco2)cc1)c1ccc(OCC(C)(F)F)cc1,XHBOODXXIBQOLV-UHFFFAOYSA-N
rxn:2:169019:66495,CCc1ccccc1Oc1ccc(C(C)NC(C)c2ccc(-n3cncn3)cc2)cc1,SSSIDSHRHNEOGO-UHFFFAOYSA-N
rxn:2:96581:76323,COc1ccc(N2CCC(NC(CC(C)C)c3ccc(C)c(N4CCOCC4)c3)CC2)nc1,XWYBFNRAYQMQDL-UHFFFAOYSA-N
rxn:2:104832:165540,CN(C)CC1CCN(c2ccccc2NC2COc3cc(N(C)c4ccccc4)ccc32)CC1,PFMKONKEZBHDSO-UHFFFAOYSA-N
rxn:2:156839:136850,CCCC(F)C(Nc1ccccc1-n1cnn(CCC)c1=O)c1ccccc1,KUUHTYNQKZEQOR-UHFFFAOYSA-N
rxn:2:168276:69691,CC1CCC(N2CCC(Nc3ccc(Oc4cncc5nnnn45)cc3)CC2)CC1,JJTWIDXMBCMFPC-UHFFFAOYSA-N
rxn:2:77640:161233,Cc1nnc2c(-c3ccc(C(C)NCc4cn(C5CCOC5)nc4CC(C)C)nc3)cccn12,SDNRIFCZZRJQDT-UHFFFAOYSA-N
rxn:2:126637:172944,CCOc1ccc(-c2cccc(C(C)NCc3cc(C(C)C)n4c3CCC4)c2OC)cc1C,UFWCDMMJFYCBSZ-UHFFFAOYSA-N
rxn:2:83823:163661,CC(NC1CN(CCc2ccccc2)C1)c1cc2c(cc1-c1cccc3ncoc13)OCCO2,BZSOQXZBHOQZQL-UHFFFAOYSA-N
rxn:2:113883:69858,CCCN1CCN(c2ccc(NC3CCCc4cc(OCC(C)C)ccc43)cc2C)CC1,DBLLPYVPCZEWBH-UHFFFAOYSA-N
rxn:2:139246:113531,CO[C@@H]1C[C@H]2C[C@@H]1CC2NC1CC12CCCN(Cc1ccccc1)C2,PSBWLGFGXRSUJM-KFCPLXFUSA-N
rxn:2:111835:169160,Cc1ccc(-c2ccc(C3CCC(Nc4cnn5c4CCCC5)CC3)cc2)cc1C,BCXZPPXPPQHQPB-UHFFFAOYSA-N
rxn:2:118939:158606,CC(NCc1nc2ccc(N(C)C)cc2o1)c1ccc(OCc2nn(C)c3ccccc23)cc1,ORQHVUHDPCVXCL-UHFFFAOYSA-N
rxn:2:85818:75320,CCC(Nc1ccc(C)c(OCC2CCCCC2)c1)c1ccc(-n2cncn2)cc1,OFUZCBSPXIOGNO-UHFFFAOYSA-N
rxn:2:70058:152198,CCOc1c(CNC(C)c2ccnc(Oc3ccc(C)cc3C)c2)cnn1C(C)C,CHJUZKBRIFORSK-UHFFFAOYSA-N
rxn:2:107693:125517,COc1cccc2c1C[C@H](NC(c1cccc(C)c1)c1ccccn1)CO2,QCZQFMCAYYSTAE-XNUZUHMRSA-N
rxn:2:120646:76424,COc1ccc(-n2cc(CCNC(c3ccc(C)o3)C3CCC3)cn2)cc1,AIAFOQADOIMAJG-UHFFFAOYSA-N
rxn:2:119097:160286,COc1cc(C)cc(-c2cccc(C(C)NCCN3CCC4COCC4C3)c2OC)c1,PQPINFOONACCDN-UHFFFAOYSA-N
rxn:2:157881:83502,CC(Nc1nc(-c2ccc3c(c2)CCO3)cn1C)c1cncn1C,QKMMPRSTABCJEF-UHFFFAOYSA-N
rxn:2:110316:86295,CC(CN(c1nc2c(o1)CCC2)C1CC1)NC(C)c1ccc(N2CCOCC2)cc1,CYPHRRPQTQRVSZ-UHFFFAOYSA-N
rxn:2:68288:144323,CCC(CC)(CNC1CCc2ccc(-c3ccc4c(=O)nc[nH]c4c3)cc21)N1CCCCC1C,PQRDUDGVCOTZTM-UHFFFAOYSA-N
rxn:2:111502:136088,CC(CCc1ccc(-n2cccn2)cc1)NC(C)Cc1nc(Cc2ccccn2)no1,VCVZDFCSSGQAMA-UHFFFAOYSA-N
rxn:2:140282:168555,COc1ccc(-c2nc3nc(C)c(C(C)Nc4c(OC)ccc5nn(C)cc45)c(C)n3n2)cc1,ARIBRCOHBCTRSP-UHFFFAOYSA-N
rxn:2:66850:167448,COCc1cc(CNC(C)c2ccc(OC)c(-c3cnc(C)c4cc[nH]c34)c2)no1,PEFOOWCEWBVNMK-UHFFFAOYSA-N
rxn:2:138313:172971,c1ccc(C(NC2CCC(c3ncno3)CC2)c2ccccc2-c2cccc3cc[nH]c23)cc1,GOPYHXRCNUPBBR-UHFFFAOYSA-N
rxn:2:112917:169809,CCC(OC)C(C)(C)NC(c1ccc(-c2ccccc2-c2cocn2)cc1)C(C)C,RXNVYHHLMBXKBN-UHFFFAOYSA-N
rxn:2:66412:136594,CC1CCCCC1OCC(NCc1nc2ccccc2n1C(C)C)c1ccccc1,AJSASDZRVAAEKP-UHFFFAOYSA-N
rxn:2:78764:170680,c1ccc(C(NC2CCCC(c3ccncc3)C2)c2ccccc2-c2ccc3[nH]ccc3c2)nc1,PSJSGEZAIDJWCQ-UHFFFAOYSA-N
rxn:2:100473:112946,CCC(Nc1ccnc(Oc2ccc(C(C)C)cc2)c1)c1ccccc1OCC1CCCCC1,XNNDEFLOMNVPNQ-UHFFFAOYSA-N
rxn:2:120723:148016,CCOc1ccccc1C1(CNC(c2ncc(-c3ccco3)o2)C2CCCO2)CC1,QNGJIQMNXTYXQD-UHFFFAOYSA-N
rxn:2:153599:168066,Cc1ccc2c(-c3cc(NC(C)c4nnn(Cc5ccccc5)c4C)no3)c[nH]c2c1,AKOWDTDKJDVSKL-UHFFFAOYSA-N
rxn:2:133237:169539,COCc1cccc(NC2c3ccccc3-c3ccc(-c4ccc5cn[nH]c5c4)cc32)c1,QGWWPNSDTAWEGF-UHFFFAOYSA-N
rxn:2:89871:160877,COc1ccc(C(C)NCC(OC)C(C)(C)OC)cc1-c1nnc(-c2ccccc2)o1,SGNVRFLVXNZPCZ-UHFFFAOYSA-N
rxn:2:70884:169778,Cc1c(-c2ccccc2)noc1NC(C)c1ccnc(-c2ccc(Oc3ccccc3)cc2)c1,QBLOBFKIVWZOAE-UHFFFAOYSA-N
rxn:2:125590:155392,CCn1c(=O)oc2cc(C(CC(C)C)NCC3CCN(Cc4ccco4)C3C)ccc21,NQTCNQFNRMNFPZ-UHFFFAOYSA-N
rxn:2:130189:118314,CCCC(C)NC(C(C)C)C(C)C,YBCKIJXTZJWRLK-UHFFFAOYSA-N
rxn:2:77049:110920,Cc1ccc(C(C)(C)C)cc1C1(CNC(C)c2cc[nH]c2)CC1C,XTPIQQHQHFHCHW-UHFFFAOYSA-N
rxn:2:155367:113779,C[C@@H]1CCC(NCCn2c(=O)[nH]c3ncccc3c2=O)CO1,FFANROHPZWKFJN-NFJWQWPMSA-N
rxn:2:78809:148070,Cc1ccnc(C#CCCNC2c3ccccc3C3C(c4ccccc42)C3(F)F)c1,JLQVYYGRXDWQSU-UHFFFAOYSA-N
rxn:2:151657:94663,COc1ccc(-c2nc(C(C)C)n[nH]2)cc1NC1CC2(CCCCC2OC)C1,KKITYKXVQWFKBR-UHFFFAOYSA-N
rxn:2:137883:161407,COc1ccc2c(c1)CC(CNC1COc3cc(-c4ccc(OC)c(OC)c4)ccc31)CN2C,GSMKYZPAKLRHOB-UHFFFAOYSA-N
rxn:2:139644:170173,c1ccc(C(NC23CC4CC(CC(C4)C2)C3)c2ccccc2-c2cccc3cn[nH]c23)cc1,LQXMRLCUURQSFK-UHFFFAOYSA-N
rxn:2:138453:171399,CCCC(C)c1cc(NC2CCOc3c(-c4cccc5c4ccn5C)cc(C)cc32)on1,FMOFDZRGXHHSEM-UHFFFAOYSA-N
rxn:2:156832:73380,Cc1nn(-c2ccccc2)cc1C(C)NC(c1ccc2c(c1)OCO2)c1ccccn1,NJOYFCNOLOXRSH-UHFFFAOYSA-N
rxn:2:153767:123915,CC(CCc1c[nH]c2cnccc12)Nc1cc(C(C)(C)C)cc2[nH]c(=O)oc12,WZEWARNEWGTYCJ-UHFFFAOYSA-N
rxn:2:74499:155315,COCc1ccc(-c2ccc3c(c2)C(NC(C)Cc2ncccn2)CC3)cc1,GFGNJKPIGCFODD-UHFFFAOYSA-N
rxn:2:109393:155029,COc1cc(NC(c2ccccc2)c2ccc(-c3ccc4[nH]ncc4n3)cc2)cc(C2CC2)n1,CPOTVZNRWKHCNN-UHFFFAOYSA-N
rxn:2:91432:118661,COc1ccc(NC2CCC[C@@H](C(C)(C)C)C2)c2cnccc12,YJOOQOKZYYVDGR-GICMACPYSA-N
rxn:2:115771:172338,CCCC(Nc1cnccc1OC1COC1)c1ccc(-c2ccc3ncn(C)c3c2)cc1,ULUXCGBNNWTADQ-UHFFFAOYSA-N
rxn:2:137093:172488,CCCCCCC#CCNC1CCc2ccc(-c3cccc4[nH]c5ccncc5c34)cc21,DMUNYYIIXPFAFV-UHFFFAOYSA-N
rxn:2:161173:89275,COc1ccc(-c2nc(NC3C[C@]4(C(C)C)CC4C3C)cc(=O)[nH]2)cc1OC,MSMXZRKNPSTPRL-FTYGZBLASA-N
rxn:2:70407:152953,c1cnc2c(c1)C(NCCCN1CCOCC1)c1nc3ccccc3c3ccnc-2c13,FYYMGXZQBIWLBO-UHFFFAOYSA-N
rxn:2:103058:142533,Cc1[nH]c2ccccc2c1C(CC1CC1)NC(C)CCc1c[nH]c2ccccc12,QGYCFDQJYORADR-UHFFFAOYSA-N
rxn:2:87702:73775,Cc1ccc(N2CCC(CNC3CCCC(F)C3)CC2)nn1,WNCVWSMJBZEIJS-UHFFFAOYSA-N
rxn:2:141977:142613,COc1ccc(C(Nc2cc(-c3ccccn3)n[nH]2)c2c[nH]c3ccncc3c2=O)cc1,AETFXCJGBVYBEZ-UHFFFAOYSA-N
rxn:2:92415:157337,Cc1nn(C)cc1-c1cc2c(cc1C(C)NC(c1ccccn1)C(C)(C)C)OCCO2,QVHLXIZSCNDSMC-UHFFFAOYSA-N
rxn:2:116699:149155,CCCn1cnnc1C(C)NC1c2ccccc2-c2ccc(-c3ccnc4ccnn34)cc21,DYPDUSLFWJOWTK-UHFFFAOYSA-N
rxn:2:134235:153124,Cc1cc(C(C)NC2(c3ccccc3)CCC2)ccc1-c1ccc2nccn2c1C,VNEYIFYZGRHUTO-UHFFFAOYSA-N
rxn:2:159259:121197,Cc1c(NC2CCCCC2Oc2ccc(C(C)(C)C)cc2)c(=O)n(C)c2ccccc12,CZBZZDDWYONRBW-UHFFFAOYSA-N
rxn:2:165798:129359,Cc1nc2cc(-c3ccnc(CNC(C)c4ncc5nccn5c4C)n3)ccc2o1,ODINPPZEBIHPGT-UHFFFAOYSA-N
rxn:2:69844:139623,Cc1cc(C(C)NCc2cnn3c2CC2(CC2)C3)c(=O)n(C)c1,NGLVOXSTRVRBOS-UHFFFAOYSA-N
rxn:2:163897:172748,COc1c2cccc(NC(CCC(C)C)c3c[nH]c4cccc(C)c34)c2nn1CC1CCCO1,BRYOPOJBOVBHDU-UHFFFAOYSA-N
rxn:2:85867:109800,CCC(C(Nc1ncnn1Cc1ccccc1)c1ccccc1)N1CCCOCC1,MSTLCWDAAORIMK-UHFFFAOYSA-N
rxn:2:129670:161319,COc1ccc(CN2CCC[C@@H](C)[C@H]2CNC(c2cccc(OC)c2)c2ccc(C)cc2C)cc1,OXYKJOAPWQTBSZ-BWDBBTRWSA-N
rxn:2:161984:71303,CCCC(Nc1c(C)cccc1OCc1ncc(C2CC2)o1)c1ccn(C)c1,JBNNABOXSFROQB-UHFFFAOYSA-N
rxn:2:115790:66769,COc1ccc([C@@H](C)N2CCC(Nc3cc(OC)c(C(C)C)c(OC)c3)CC2)cc1,GKEFELSNVAMVMW-GOSISDBHSA-N
rxn:2:136526:66382,CCC(NC1CCOc2ccc(C(C)(C)C)cc21)C(C)N1CC(C)OC(C)C1,KHAABZNOLWHGNT-UHFFFAOYSA-N
rxn:2:75315:87785,COCc1nnc(C(C)NC(C)c2cc(OC)cc(OC)n2)o1,RGGYAPVCGQPUHZ-UHFFFAOYSA-N
rxn:2:124501:93578,Cc1ccc(C(CCc2cccnc2)NCc2cc(Cc3ccccc3)nc(C)n2)cc1,XMIVMJAHBQFNNR-UHFFFAOYSA-N
rxn:2:132837:77620,Cc1ccc(C(CN2CCCC2)NCCc2ccncc2C)cc1C,OKWBHXZKKDFUEW-UHFFFAOYSA-N
rxn:2:91346:102542,Cc1nc(-c2ccccc2)oc1CNC(C)CCc1ccncc1,DFMYFNRNKUATNS-UHFFFAOYSA-N
rxn:2:80661:171217,Cc1ccc(C)c(CC(C)(C)NC2c3ccccc3-c3ccc(-c4cccc(C(C)C)c4)cc32)c1,BMYHENVALHKKEV-UHFFFAOYSA-N
rxn:2:132161:152363,COC1(C)CCC(CNC(c2ccncc2)c2ccc(N(C)C)cc2)CC1,IYKHBZHLEFANGG-UHFFFAOYSA-N
rxn:2:108692:170180,CCOc1ccc2ccccc2c1-c1cccnc1C(C)NC(CN1CCCC1CC)C(C)(C)C,OHWLBQXLXJDRAL-UHFFFAOYSA-N
rxn:2:139108:170236,CCC(Nc1cnc2c(C)cncc2c1)c1ccc(-c2ccccc2C2CC2)cc1C,WJKBHJQSVVGMTE-UHFFFAOYSA-N
rxn:2:66025:70565,Cn1cc(C2(NC3CC(c4ccccc4)C(c4ccccc4)C3)CCCCC2C(C)(C)C)cn1,GHMPKDAURAIKMS-UHFFFAOYSA-N
rxn:2:67700:117370,CCCC(C)CN1CCC(NC(C)C(c2ccccn2)N2CCCCCC2)CC1,XUXSQZBTIWXVOF-UHFFFAOYSA-N
rxn:2:96297:170452,Cc1nc(CCNC(C)c2ccc(C)c(-c3ccc4c(c3)Cc3ccccc3-4)c2)c(C(C)C)[nH]1,GCYIOPJFSVNOBM-UHFFFAOYSA-N
rxn:2:128186:112746,COC1CCC1NC1CCN(Cc2nc(C(C)C)no2)CC1,FEGQYDCIKYBBAI-UHFFFAOYSA-N
rxn:2:81227:142899,CC(C)n1cnc(CNC(c2ccccn2)c2ccccc2-c2ccc3[nH]ncc3c2)c1,WEECQGAXIFUYJJ-UHFFFAOYSA-N
rxn:2:100575:113071,COc1ccc(C#CCCNC2CCCc3ccc(C4CCCCC4)cc32)cc1,BCBPHOGDBZRBQX-UHFFFAOYSA-N
rxn:2:115867:120588,COc1cc(Cn2cc(NC3CCC(C)(C)c4occc43)cn2)ccc1C,AQKQCOLZKLUUCH-UHFFFAOYSA-N
rxn:2:124951:133520,Cc1ccc(-c2ccncc2)cc1NC(CC1CCCCC1)c1ccc2c(c1)CCO2,QBVCDHPRBSDODF-UHFFFAOYSA-N
rxn:2:139279:172274,CC(C)c1cc(C(C)NC(c2ccc(-c3cccc4cc[nH]c34)cc2)c2cccnc2)n(C)n1,GXAKBVWMMPEKRE-UHFFFAOYSA-N
rxn:2:108008:168351,COc1cccc(-c2ccc3c(c2)CCC(N[C@@H]2CC[C@@H](OC)C[C@@H]2F)C3)c1,LAHXXAMLQDLBDN-VTAUTDEMSA-N
rxn:2:104678:162345,Cc1cc(-c2cccc3c2C(NCCCc2nc(C)nn2C)CO3)n(C2CCCCO2)n1,WDQJQBKWCDCKIH-UHFFFAOYSA-N
rxn:2:95737:68151,c1ccc2c([C@H](NC3CC4CCC(C3)N4C3CCCC3)C3CCOCC3)c[nH]c2c1,ZFYBMJLRHKGGEG-JNLMOAAUSA-N
rxn:2:159005:107842,CCc1c(C)nn(-c2cccnc2C(C)C)c1NC(C)c1cccn(C(C)CC)c1=O,LIHYVXRQCUJNFE-UHFFFAOYSA-N
rxn:2:168762:84126,CCN(CC)c1ccc(C(C)Nc2c(C(C)C)c(C)nc3ccccc23)c(OC)c1,XHFWVVAJKRPQGB-UHFFFAOYSA-N
rxn:2:88072:67022,CC1CCCN(c2ccc(CNC(C)c3cn(C)c4ncccc34)cn2)C1,LGLPGARWYPPHBY-UHFFFAOYSA-N
rxn:2:162906:87887,COc1ccc(Oc2cccc(NC3CCc4cccc(C)c43)c2C)cc1,IBAKOTLMBNOXDE-UHFFFAOYSA-N
rxn:2:103445:72817,CC(C)(C)Cn1nc(CNC2CCN(CCOc3ccccc3)CC2)cc1CC1CC1,AUDCSFYCIDMKDG-UHFFFAOYSA-N
rxn:2:66960:155028,COc1ncc(-c2ccc(C(C)Nc3ccccc3N3CCC4(CC3)CC4)cc2)cn1,QGEARWJRDLSVRQ-UHFFFAOYSA-N
rxn:2:138879:139962,CCc1nccnc1C(C)Nc1n[nH]c(=O)n2nc(C)nc12,PVVWNXJPABWZEY-UHFFFAOYSA-N
rxn:2:115421:157340,C=C=Cc1ccc(C(NC2(c3ccccn3)COC2)c2cccnc2)cc1,OBHFDFFCRMAOSQ-UHFFFAOYSA-N
rxn:2:72940:97285,Cc1cccc2[nH]cc(CCC(C)N[C@H](CC(C)C)c3ccco3)c12,YZBDYCBUSQNDMQ-UUSAFJCLSA-N
rxn:2:135623:142899,c1ccc(C(Nc2onc3c2CCC3)c2ccccc2-c2ccc3[nH]ncc3c2)nc1,ODSNYDDQTCYQPJ-UHFFFAOYSA-N
rxn:2:94048:163175,CC(C)c1ccc([C@H](NC2COc3ccc(-c4cccc5c4cnn5C)cc32)C2CCC2)cc1,XVPAJRVUQSJMGX-DINWUYGQSA-N
rxn:2:117886:145484,CCC(NCCc1cc(-c2ccccn2)n[nH]1)c1cccc(-c2cccc3c2cnn3C(C)=O)c1,FFYUCGNBBFKGFM-UHFFFAOYSA-N
rxn:2:133423:70000,COc1cncc(C(Nc2cccc(Cc3ccccc3)n2)c2ccncc2)c1,XXVZOWKVCGBHAZ-UHFFFAOYSA-N
rxn:2:75471:160214,CCC(Cc1nc2ccccc2o1)NC(c1ccc2cn(C)nc2c1)C1CC1,NHFXEPSTVYGADW-UHFFFAOYSA-N
rxn:2:81886:171252,CCc1ccc(-c2cccc(C(C)NCc3nn(-c4ccccc4)nc3C)c2)cc1,WEJNYMNAMSEHMV-UHFFFAOYSA-N
rxn:2:99424:173127,Cc1nc2ccc(-c3ccc(C(NC4CC(C)CN(C5CCC5C)C4)C(C)C)cc3)cc2[nH]1,FWNSRLLVDCUOOB-UHFFFAOYSA-N
rxn:2:114672:142183,CCOc1cncc(NCC=N)c1,XSVUYJNTQYWMHC-UHFFFAOYSA-N
rxn:2:68999:162816,CCc1c(NC2COc3cc(-c4cnc5[nH]ccc5c4)ccc32)cnn1-c1cnccc1OC,JKSKVKPBASRCOY-UHFFFAOYSA-N
rxn:2:105464:164966,CC(NCC(C)(C)Oc1ccn(C)n1)c1ccnc(OCc2ccccc2)c1,DTHAZXMBSXEXJA-UHFFFAOYSA-N
rxn:2:124482:124732,CCCc1c(C2CC2C)nn(C)c1NC(CCN(C)C)c1ccc(C2CCC2)cc1,IOXSFKPUWQEBBD-UHFFFAOYSA-N
rxn:2:143641:122248,CCCN1CCCOc2ccc(C(C)NCc3c(C)c(=O)c4ccccc4n3C)cc21,TYSLPAIQSJKNOK-UHFFFAOYSA-N
rxn:2:140531:170192,Cc1ccc2ccccc2c1C(NCc1c(C)cc2n1CCC2)c1ccc2ccccc2c1,QXWRHWZYAMTPBG-UHFFFAOYSA-N
rxn:2:98822:171404,FC1(F)CCC(F)(CNC(c2ccccc2)c2cncc(-c3cccc(C4CC4)c3)c2)CC1,PLHSAHSUMNUHBC-UHFFFAOYSA-N
rxn:2:69344:136753,Cc1ncc(C(C)NC(C)(C)CN2CCN(C(C)C)CC2)c(C)n1,PLQSULQOVWNNAZ-UHFFFAOYSA-N
rxn:2:161685:103462,CCCC1CCC(Nc2cccn3c(=O)c4ccccc4nc23)C(CN2CCOCC2)C1,NQRTYGJJWPZPMC-UHFFFAOYSA-N
rxn:2:124829:172984,Cc1[nH]c2ccccc2c1CCNC(C)c1c[nH]c2ccc(-c3ccc4ccccc4c3C)cc12,AEEHHTSZCAIFCO-UHFFFAOYSA-N
rxn:2:82921:142183,CC(C)c1cc(NCC=N)nn1C,CMGKAFZTLDWZBB-UHFFFAOYSA-N
rxn:2:84386:119404,COCC#Cc1ccccc1C(C)Nc1cc(C)ccc1OCCN1CCCCC1,NKDLNCPBVUBCJT-UHFFFAOYSA-N
rxn:2:98301:172203,Cc1cc(-c2ccc(C(Nc3ccc(OC(C)C)cc3)c3ccccc3)cc2)cc(C)n1,WDQOMFNQWCJZGL-UHFFFAOYSA-N
rxn:2:84098:169735,CCc1nnc(NC2CCCc3c(-c4ccc(-c5ccccc5)nc4)cccc32)nc1CC,MLNFELSYUDIRDE-UHFFFAOYSA-N
rxn:2:81182:135779,CCc1cc(N2CCCC(C)C2)ccc1NC1CCc2[nH]ncc21,YEJMHVTWXCZBKC-UHFFFAOYSA-N
rxn:2:110275:95441,Cc1cc(NC(C)c2cnc3ccccc3c2)nc(C2CC2)c1,XMMGTFFBSLDMTH-UHFFFAOYSA-N
rxn:2:73098:169791,CC(C)(C)Oc1ccc(-c2cccc3c2CCCC3NC(c2ccncc2)C2CCCC2)cc1,HSJSZOVDCPJHDE-UHFFFAOYSA-N
rxn:2:133229:94639,CCc1nnc2n1CCC(CNC(c1ncc(-c3ccccc3)o1)C(C)C)C2,CFJPWXCAPXZPDH-UHFFFAOYSA-N
rxn:2:110303:159473,CCOc1ccc(-c2ccc(C(C)NCc3ccn(C(C)C)n3)c(=O)n2CC)cc1,AEAOYWYADYFENE-UHFFFAOYSA-N
rxn:2:123703:125180,CC(C)Cc1c[nH]c(C2CCC(NC(C)c3ccn(CC4CC4)n3)CC2)n1,ZKPUQHFDQBZQAT-UHFFFAOYSA-N
rxn:2:86729:123308,C=C=Cc1ccc(C(NCCc2nnnn2-c2cc(C)cc(C)c2)C(C)C2CC2)cc1,XONJXVPNOZGBJU-UHFFFAOYSA-N
rxn:2:110155:132566,CO[C@@H]1C[C@H]2CC(NCC3CCN(c4ccc(C)c(C)c4)C3)[C@H]2C1,ZGVUSDZIDYVNRG-ANVIHOAGSA-N
rxn:2:134362:74658,CCOc1cc(OCC)cc(C(C)Nc2cnc(-n3nc(C)c(CC)c3C)nc2)c1,IVUHLUFDAZCBFP-UHFFFAOYSA-N
rxn:2:81717:171185,Cc1cc(C(C)Nc2c(C)ccc3[nH]nnc23)ccc1-c1cccc2ccncc12,XTQAUHXOUBQGRF-UHFFFAOYSA-N
rxn:2:97924:102325,CC(C)C(CNc1cnn(C23CC(C2)C3)c1)c1ccc(C2CCCCC2)cc1,MEXNGZZECSBHRP-UHFFFAOYSA-N
rxn:2:67305:168493,COc1cnc2ccc(C(C)NCC(C)(C)CC3CC3)cc2c1,QDKLJSUZSQSXQQ-UHFFFAOYSA-N
rxn:2:69635:169009,Cc1cc(-c2ccccc2NC2CCc3ccc(-c4cccc(N5CCCCC5)c4)cc32)on1,RPSKWCTUZRLRSQ-UHFFFAOYSA-N
rxn:2:96768:90810,CCOc1cncc(-n2ncnc2NC2CC(c3cccc(OC)c3)C2)c1,WJMXRXUISOMILL-UHFFFAOYSA-N
rxn:2:111076:171028,c1cc(-c2cccc3c2oc2ccccc23)c2c(c1)C(NCC1CC(n3ccnc3)C1)CC2,RJCDKSDNDLIQQM-UHFFFAOYSA-N
rxn:2:139506:78965,Cc1ccc(N2CCC(NC(CC3CCOCC3)c3ncc[nH]3)C2)c(C)c1,SZNFBVBJQSIDLX-UHFFFAOYSA-N
rxn:2:136845:172640,Cc1ccc(-c2ccc(C(Nc3cnc(CN4CCCC4)nc3)C3CC3)cc2)c2ccccc12,GZFKQYNHHIKAIK-UHFFFAOYSA-N
rxn:2:84044:159714,COc1nc(N2CCCC2)ccc1NC(C)c1ccc(-c2cnc(N(C)C)nc2)c(C)c1,YBEDWWSVKNBXHV-UHFFFAOYSA-N
rxn:2:76754:149625,Cc1cc(-c2cccc(C(C)NCC3CCCCc4ccccc43)c2C)cnc1C,MMDZUERDVACDCB-UHFFFAOYSA-N
rxn:2:99996:108341,CCCCC[C@H]1CC[C@H](C2CCC(Nc3cnn(-c4cc(OC)ncc4C)c3)CC2)CC1,KNHPOVRTXXMMAC-NHSJRLTNSA-N
rxn:2:125494:105165,COc1c(C)cc(C)cc1C(C)NCc1cccc(N2CCCC2)c1,HKMNQACXEARZQV-UHFFFAOYSA-N
rxn:2:110546:166801,CCCC(Nc1ncc[nH]c1=O)c1ccc(-c2cccn3ncnc23)cc1,BHOGPGLXJMEUMU-UHFFFAOYSA-N
rxn:2:149688:70665,c1ccc(-c2c[nH]c3nccc(NCC4Cc5ccccc54)c23)cc1,MDHDPQFUVMUTHB-UHFFFAOYSA-N
rxn:2:122731:84288,CC1CCCCN1C(C)c1cccc(NC2CCCC3(CCC[C@H](F)C3)C2)c1,FJMCQNFPOJDJOU-JFTPAEHKSA-N
rxn:2:122844:164377,CCOc1ccc(-c2cccc(OC)c2C(C)NCc2c(-c3ccoc3)n[nH]c2C2CCC2)cc1,BINZOSHRIYJOSH-UHFFFAOYSA-N
rxn:2:156009:132583,CCC(NCc1c(C)cc(C)n(-c2cccc(C)c2)c1=O)C(C)Cc1ccc(C)cc1,UBFSFTDTDKDRQI-UHFFFAOYSA-N
rxn:2:124164:86839,CCN1CC2(C1)CN(Cc1ccc(NC(C)CCN(C)C3CCN(C)CC3)nc1)C2,FLFPQRAPKMKQCA-UHFFFAOYSA-N
rxn:2:134820:101506,CC(Cn1cnc(NC2CCCc3cc(=O)[nH]cc32)n1)C1CC1,OVBQTWLYUWRFBQ-UHFFFAOYSA-N
rxn:2:66552:171621,COc1cc(NC2c3ccccc3-c3ccc(-c4ccc5conc5c4)cc32)cc(OC)c1C,RZSOYNNQWHWKOE-UHFFFAOYSA-N
rxn:2:85234:172351,CCCn1nc(CC)cc1NC(CC)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1C,NJJDNULUHLNESK-UHFFFAOYSA-N
rxn:2:91853:134656,Cc1cccc(CN2CCC(NC3CCCOc4c3c(C)nn4C)CC2)c1C,SEWCJDKLMOGDIJ-UHFFFAOYSA-N
rxn:2:68527:108496,Cc1cc2c(c(C(C)NCC3CCCn4c3nc3c4CCCC3)c1)OC(C)CC2,XCALRDLKQHSWNH-UHFFFAOYSA-N
rxn:2:98932:150172,CN(C)c1ccccc1C#CCCNC(CCc1cccnc1)c1ccc(N2CCOCC2)cc1,HFVWROJDRBVHLW-UHFFFAOYSA-N
rxn:2:77208:149508,Cc1ccc2[nH]c(C(C)NC(C)c3ccc(-c4ccccc4C)cc3)nc2c1,YETMHYIXZZGCIX-UHFFFAOYSA-N
rxn:2:109204:169014,CCOc1ccc(NC(C)c2cc(OC)ccc2-c2cccc3c2CCCC3)cc1C(C)(C)C,MQSYPCKNSQOYRI-UHFFFAOYSA-N
rxn:2:133859:165208,COc1cccc(C(CCc2cccc(C)c2)N[C@@H]2CCN(Cc3ccc(C)cc3C)C2)c1,ZYBZWMTWOVWPFC-KFMIKNBQSA-N
rxn:2:140972:171217,CCc1cc(NC2c3ccccc3-c3ccc(-c4cccc(C(C)C)c4)cc32)nn1CC,ALLSQJNNLLJLNI-UHFFFAOYSA-N
rxn:2:143661:158222,c1ccc(C(=NC2CC(NCc3noc(C4COc5ccccc5O4)n3)C2)c2ccccc2)cc1,IAOIJCDJZLJEES-UHFFFAOYSA-N
rxn:2:139391:172066,CCC(C)Oc1nccnc1CNC1CCc2c(-c3cccc4ccccc34)cccc21,KJVZFJCCPONIRH-UHFFFAOYSA-N
rxn:2:164778:128209,COc1cc(C)c(-n2ncc(NC3CCC(C)OC3)c2C)cn1,YAVRFZYLFWIXDZ-UHFFFAOYSA-N
rxn:2:106082:170478,Cc1ccc(C(C)N[C@H]2COC[C@H]2C(C)C)cc1-c1cncc(-c2ccccc2)c1,AHNIMJYVUZULEA-MPEZEPLXSA-N
rxn:2:90565:140821,CCc1cc(N2CCC(NC(C)CCC(C)c3cc(C)c(OC)cc3C)CC2)nc(C2CC2)n1,OZLOZPJXEYEEGM-UHFFFAOYSA-N
rxn:2:126741:136306,CC(NCc1ccccc1-c1cncnc1)c1cncc2cn[nH]c12,GOUFUVZKXMKRNX-UHFFFAOYSA-N
rxn:2:102037:146175,CCc1cc(NC(C)c2ccccc2-c2cnc(OC)cn2)nc(-c2ccccc2)n1,MCCSLLIXHDWNQX-UHFFFAOYSA-N
rxn:2:97630:150090,CCCOc1cncc(NC(C)c2c(OCCC)ccc3ccccc23)c1,ZDSCUAPOPFTKPL-UHFFFAOYSA-N
rxn:2:87220:152395,CC(C)Oc1ccc(-c2cccc3c2C(Nc2nc(-c4ccco4)n[nH]2)CO3)cn1,ZYYSJFKAWWFCFI-UHFFFAOYSA-N
rxn:2:140033:147758,c1ccc(Cc2cccc(NC3CCOc4cc(-c5ccnn5C5CCCCO5)ccc43)n2)nc1,WSYITZADQRCJDI-UHFFFAOYSA-N
rxn:2:119481:172533,c1ccc(-c2ccc(-c3ccc4c(c3)CCC(NC3CCC(N5CCOCC5)CC3)C4)cn2)cc1,KADHTVMMPHXZJD-UHFFFAOYSA-N
rxn:2:160921:91509,CN1CCC(Nc2n[nH]c(=O)cc2C2C3CC4CC(C3)CC2C4)C1,SMYAACIMIQXNHS-UHFFFAOYSA-N
rxn:2:129613:71410,COc1ccc(NC(C)c2cnc3c(c2)OC(C)(C)CO3)c(OCc2ccccc2)n1,CMNFYNUBICPMTO-UHFFFAOYSA-N
rxn:2:77593:107522,COC1CC(C)(C)CCC1NCc1cc(-c2ccc(N(C)C)cc2)[nH]n1,JFQYUTUDPQSFLU-UHFFFAOYSA-N
rxn:2:83727:98558,c1c[nH]c(-c2ccc(NC3CCC4(CCCC4)c4ccccc43)cn2)c1,UJMZWQQGEWLXRE-UHFFFAOYSA-N
rxn:2:163532:157398,CCn1ccnc(Oc2ccccc2CNC(c2cccnc2)c2c[nH]c3ccccc23)c1=O,JUWIWVPULLTEBJ-UHFFFAOYSA-N
rxn:2:114760:150838,COc1ccc2[nH]c(C)c(C(C)Nc3c(C(C)C)c(C(C)C)nn3C(C)C)c2c1,BWMBDILMXVPWEY-UHFFFAOYSA-N
rxn:2:114586:145177,CCc1cc(N2CCC(Nc3cnn(CC(C)C)n3)CC2)nc(-c2cccnc2)n1,GKCDWSZYAGMGGF-UHFFFAOYSA-N
rxn:2:92508:171486,Cc1nc2ccccc2cc1-c1ccccc1C(C)NC1(c2ccccc2)CC2(CC2)C1,QSMIMFSTDWFNDI-UHFFFAOYSA-N
rxn:2:144005:89402,CCc1cccc2c(C(CC)Nc3c(C)cnn3Cc3cccc(OC4CC4)c3)c[nH]c12,BODLLKPPXAPURJ-UHFFFAOYSA-N
rxn:2:91158:169940,Cc1cn(-c2ccc(CNC(c3cccc(CN4CCCC4)c3)c3ccc(C)c(C)c3)cc2)cn1,DBTUOJVJVGPBBR-UHFFFAOYSA-N
rxn:2:101126:167049,COc1ccc([C@H](NC(C)c2ccc(OC(=O)c3cnn(C)c3)cc2)C2CCCCC2)cn1,HSSVIOORAGNDQT-IXXGTQFESA-N
rxn:2:133286:155828,COc1cccc(OC)c1C(N[C@H](C)c1cnn2c1CCCCC2)c1cnccc1C,FINNJYGVBYONHM-YDONVPIESA-N
rxn:2:96113:156156,Cc1c2c(nc3ccccc13)CCCC2NCC(C(C)C)N1CCCC(C)C1,DBWLRTKTXZBGFK-UHFFFAOYSA-N
rxn:2:111052:154174,CCOc1nc2c(C(C)NC(C)CC3(c4ccc(N(C)C)cc4)COC3)cccc2o1,WYUWACHFJCKHAG-UHFFFAOYSA-N
rxn:2:121157:168937,CCC(Nc1onc(-c2cn[nH]c2)c1C)c1ccc(-c2cc(C)c3ncccc3c2)cc1,BGAPEGDFJUXBJD-UHFFFAOYSA-N
rxn:2:66810:70360,COc1cc(C)cc(C)c1CCN1CCC(NC2CCC(F)(c3ccccc3)CC2)CC1,KXSIYQLDLWBMMD-UHFFFAOYSA-N
rxn:2:102210:152250,CCc1ncc(NC(C)c2ccccc2N2CCc3[nH]c4ccccc4c3C2)cc1C,VANHGOYSTJQQAW-UHFFFAOYSA-N
rxn:2:87912:147376,COc1cccc(C(NCC(C)(C)c2nc(-c3ccncc3)c(C)[nH]2)c2cc(C)cc(C)c2)n1,GFTHWYNFYXAZCI-UHFFFAOYSA-N
rxn:2:104404:160870,COc1cc(C(NC2CCOCC2OCc2ccccc2)c2ccccc2)ccc1C,MCCHVOUYTDZLGO-UHFFFAOYSA-N
rxn:2:154049:144872,Cc1nn(-c2ccccc2)c(C)c1C1CC1CNC(C)c1ccc(C#CCn2ccnc2)cc1,FJEVQSFLJGLUCF-UHFFFAOYSA-N
rxn:2:114658:126154,CCc1c(C2C3CC4CC(C3)CC2C4)noc1NC1CC(COc2ccccn2)C1,LCAIZKBPHLQBJG-UHFFFAOYSA-N
rxn:2:122381:78858,Cc1cc(C)cc(CCC(Nc2c(C3CCC3)c(C(C)(C)C)nn2C2CC2)C2CCCCC2)c1,KRDWLBMSMRKGRM-UHFFFAOYSA-N
rxn:2:149089:151587,CCc1c(COC)[nH]c2nc(NC3c4ccccc4CCc4ccccc43)nn2c1=O,PLDHJIDFYRJSIH-UHFFFAOYSA-N
rxn:2:71516:97947,COc1ccc(-c2nc(C)n[nH]2)cc1NC(c1ccc(C)cc1C)C(C)C,XBAPTWACDTYSQO-UHFFFAOYSA-N
rxn:2:128783:117115,Cc1ccc2c(c1C)CCC2NC1c2ccccc2CCC1N1CCCC1,CSIPYLYYJXANNG-UHFFFAOYSA-N
rxn:2:78475:148239,COc1ccnc(-c2ccccc2C(C)NCCn2cnc3cccnc32)n1,KEGXJGONAZDZKJ-UHFFFAOYSA-N
rxn:2:97335:66209,CC(C)(C)N1CCCC(Nc2ncccc2CN2CCOCC2)C1,GAROECMYOAQNEK-UHFFFAOYSA-N
rxn:2:151071:158141,CCC(NCCc1cnnn1Cc1ccc(C)cc1C)c1cc2c(C)cc(=O)oc2c(C)c1OC,AWLYIXQDZJDRTM-UHFFFAOYSA-N
rxn:2:167389:115530,CCn1c(-c2ccccc2)nc(C2CC2)c1NC1CCOc2cccnc21,YOVSGSJGOTVYSX-UHFFFAOYSA-N
rxn:2:96083:73685,CCOc1ccccc1CCC(C)Nc1ccccc1C#C[Si](C)(C)C,MLOAIMWWWNUSCE-UHFFFAOYSA-N
rxn:2:68962:107906,Cc1c[nH]c2ncnc(CNC(c3ccccc3)C(F)N3CN(F)C=N3)c12,OEILOIJZPFAJPF-UHFFFAOYSA-N
rxn:2:126984:135719,COC1CC(c2ccccc2)CCC1Nc1ccc2ncc(OC(C)C)cc2c1,VOBLCWKGKHXBFR-UHFFFAOYSA-N
rxn:2:163328:110034,Cc1cc(-n2cc(CNC3CCC3F)c(C(C)(C)C)n2)ccn1,XAIOVWJUVHMLDM-UHFFFAOYSA-N
rxn:2:115722:147547,CCCc1c(CC(C)(C)C)nn(C)c1NC(C)c1cn(-c2ccccc2C)c(C)cc1=O,BIASLKFXSOLQGW-UHFFFAOYSA-N
rxn:2:142601:144195,Cc1cc(C)cc(C(Nc2nc3ccccc3n2CCN2CCCCC2)c2cc(C)ccn2)c1,GTGVCQUDGDCULD-UHFFFAOYSA-N
rxn:2:121019:151489,Cc1n[nH]cc1-c1ccc2oc(=O)c(C(C)NC[C@H]3C[C@@H](C)c4cccnc43)cc2c1,SEGTXJMBNQSTIQ-NQUBZZJWSA-N
rxn:2:116415:165137,Cc1ccc(C(Cn2ccnc2C(C)C)Nc2cc3ccccc3o2)cc1C,DZQWLCHUQYGYJK-UHFFFAOYSA-N
rxn:2:110032:67801,COc1ccc2cc(C(C)NCc3cc(-c4cnoc4C)nc(C)n3)oc2c1,NPFHQGOMQCIEJO-UHFFFAOYSA-N
rxn:2:71124:111713,Cc1ccc(OC2CC(C)CCC2NC(C)c2nccn2C(C)(C)C)cc1C,CBBNUTAISFXMGO-UHFFFAOYSA-N
rxn:2:92019:147141,CC(NC1CCCc2[nH]c(-c3ccccc3)nc21)c1ccc(C2CC2)[nH]c1=O,QULKHGSTMNSECH-UHFFFAOYSA-N
rxn:2:83558:168151,Cc1oncc1-c1ccnc(C(C)Nc2c(C(C)C)c(C3CC3)nn2C(C)(C)C)c1,SYNCDSFUHIYUAP-UHFFFAOYSA-N
rxn:2:140663:169811,Cc1cc(-c2ccc3c(c2)C(NC24CC2CCN(C)C4)CCC3)c2ncccc2c1,LPAYQVNPQJISKA-UHFFFAOYSA-N
rxn:2:152952:105475,Cc1ccc(-c2c(-c3ccoc3)n[nH]c2NC2CCCn3cccc32)cc1,OKXPAVTZWQTISP-UHFFFAOYSA-N
rxn:2:151427:79365,CCn1cc(CCNC2c3ccccc3CC2CCN(C)C)c2cc3c(cc21)OCCO3,DRGNIXFVHBAFFG-UHFFFAOYSA-N
rxn:2:141403:127742,CCC(C)N[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C,IJTSKOBCLYMCQN-ZYMOGRSISA-N
rxn:2:83967:133136,Cc1cc(CNC[C@@H]2COCCO2)c(C)n1Cc1ccccn1,JXQCXCDOPHSHRM-GOSISDBHSA-N
rxn:2:83492:73753,CCOc1ccc(C)cc1C(NCC(C)CCN1CCc2ccccc2C1)C1CCCC1,HFLCLZFENKMALS-UHFFFAOYSA-N
rxn:2:108624:115341,CC(C)CN1CCC2(CC1)CC(Nc1c3c(nn1CCN(C)C)CCC3C)CCO2,DEDHTUDKOWGNCE-UHFFFAOYSA-N
rxn:2:127008:145352,CCCC(Nc1nn(C)c2cc(OC)ccc12)c1ccc(-c2ccn(C3COC3)n2)cc1,FKLSUJOYAUQKDA-UHFFFAOYSA-N
rxn:2:138779:162931,COc1cnccc1-n1cc(CNC(C)c2c[nH]c3nccc(C(C)(C)C)c23)c(C)n1,LLFDRINSICCCRD-UHFFFAOYSA-N
rxn:2:96541:155206,CC(NC(C)(C)COc1ccncc1)c1cc2cccnc2c2ncccc12,MUHYTPIQDJUCDH-UHFFFAOYSA-N
rxn:2:144433:90537,c1cc2c(c(NC3CCCCC3C3CC3)c1)CN(CCCn1ccnc1)C2,ZAYGDZKRQKKFKH-UHFFFAOYSA-N
rxn:2:168189:117063,Cc1c(C2CCC2)nn(-c2ccncc2)c1NC1CCCc2cc(C)n(C)c21,YCLYGYRIVPWNQT-UHFFFAOYSA-N
rxn:2:149698:146175,CCc1nn(-c2ccc(C(C)(C)C)nc2)cc1NC(C)c1ccccc1-c1cnc(OC)cn1,WRPFMIRWURCUTL-UHFFFAOYSA-N
rxn:2:91037:171028,CCn1cccc1CNC1CCc2c(-c3cccc4c3oc3ccccc34)cccc21,YRQIBHFIFCRILJ-UHFFFAOYSA-N
rxn:2:149135:145489,COc1ccc2cc([C@@H](NC(C)c3cncc(C(F)(F)c4nnn[nH]4)c3)C(C)(C)C)ccc2c1,FFEOHHIYCHMBPM-ZZAPORBBSA-N
rxn:2:90056:159428,COc1c(C)cc(C)cc1-c1cc(C(C)NCc2nccn2CC2CCCC2)c(C)[nH]1,VZCXNCNHSQDLMJ-UHFFFAOYSA-N
rxn:2:111010:125689,COc1cccc2cc([C@@H](NC3CCCc4c3nc(C)n4C)C(C)C)oc12,YYHSQZBVMSNPKD-FZCLLLDFSA-N
rxn:2:92319:151028,Cn1nc(-c2ccc3c(c2)C(NC2(CN4CCCC4)CCCCC2)CCC3)ccc1=O,UCKCOOWGACAABV-UHFFFAOYSA-N
rxn:2:110879:95405,CC(C)(C)c1ccc2c(c1)CCC(Nc1c(C3CCOCC3)nc(C3CC3)n1C1CC1)C2,GVSQKYJIQZAZRI-UHFFFAOYSA-N
rxn:2:106597:158012,CCOc1ccccc1-c1cccc(C(C)Nc2cc(N(CC)CC)n[nH]2)n1,FCCQHOCGOWKZND-UHFFFAOYSA-N
rxn:2:98933:144562,CCC(CC)(CNC(C)c1ncc(-c2ccc3c(c2)CC3)cc1OC)c1c[nH]c2ccccc12,LOYMLTZPFHISIC-UHFFFAOYSA-N
rxn:2:106077:144407,COc1ccc2c(c1)CCC(CNC(C)c1ccc(-c3ccnn3CC(C)C)cc1C)N2C,UOHUPWHOKWPTDC-UHFFFAOYSA-N
rxn:2:107833:96540,CC(=O)c1ncccc1OC(C)NC(COc1ccc(C)cc1C)C1CC1,AAMLOXMDGNQMCU-UHFFFAOYSA-N
rxn:2:150945:84624,COc1cc(OC)c2nc(CCNC3CCOC3(C)C)cc(C)c2c1,BQDPCHZTLOTFOB-UHFFFAOYSA-N
rxn:2:119662:98873,c1ccc2c(NC3CC3)noc2c1,SSKLWBRWGFQQNY-UHFFFAOYSA-N
rxn:2:124089:135709,CCCO[C@H]1C[C@H](CNC(c2cccc(CN3CCCC3)c2)C2CCCC2)C1,AYZKIUBXVXQLDL-TYRCWPPYSA-N
rxn:2:81950:78222,c1cnc2c(CCNC3CCC(c4ccncc4)C3)c(C3CCC3)nn2c1,IDSRPCRFARTPFN-UHFFFAOYSA-N
rxn:2:128172:145228,CCN(CC)c1ccc2cc(C(C)NCCCCc3ccnc4[nH]ccc34)c(=O)oc2c1,VVEZNZIQQGJNKR-UHFFFAOYSA-N
rxn:2:87861:109488,CCC(Nc1cc(-c2ccc(C)cc2C)no1)C1CCCN(C2CCCCC2)C1,HJJKFYWPOJVJQK-UHFFFAOYSA-N
rxn:2:146270:84818,CCCn1cc(C(C)Nc2[nH]nc(C3CCCC3)c2-c2ccccc2C)nn1,UDRHZURQFVJTSV-UHFFFAOYSA-N
rxn:2:142156:152321,COc1ccc(C(Nc2c(C)c(C(C)(C)C)nn2CCC(C)(C)C)c2c[nH]c3ncccc23)cc1,WINRHPIOKGKVIN-UHFFFAOYSA-N
rxn:2:86689:163235,Cc1cn(CCNC(c2ccccc2)c2cn3cc(-c4ccccn4)ccc3n2)cn1,YJIHGFRYWNTBND-UHFFFAOYSA-N
rxn:2:138306:112187,COc1cc(C(C)NC2CCCCC2Cc2cccc(C)c2)cc2c1OC(C)(C)C2,GUNQONCMVDAPMH-UHFFFAOYSA-N
rxn:2:85313:93592,Cn1nc(C(C)(C)C)nc1C1(NC2CC3CCCC32)CCCC1,LYPLMUFHXNSZIY-UHFFFAOYSA-N
rxn:2:141248:70173,Cc1ccc(C)c(-c2cc(NC(C)CCc3c(C)nn(C)c3C)n(C)n2)c1,JQFKLXYDGNBJOG-UHFFFAOYSA-N
rxn:2:73602:104936,CC(C)c1nnc(COc2ccccc2NC2c3[nH]ncc3CCC2C)o1,HJXWRXKTCPSLEW-UHFFFAOYSA-N
rxn:2:82641:110743,CCC(C)(C)Oc1cnccc1NC(C)c1cc(C)c(OC)c(C)c1,PIALAIKYKSDRCY-UHFFFAOYSA-N
rxn:2:166508:98801,COc1ccc(OC)c2[nH]c(=O)c(CCNC3CCC3)cc12,VCNUQCUMBPCENW-UHFFFAOYSA-N
rxn:2:97638:172589,CCc1cccc(C)c1-c1ccc(C(C)N[C@H](C)CN(C)Cc2ccccc2)cc1C,UKFODVXUGXOOSS-MIHMCVIASA-N
rxn:2:122199:144274,COCc1ccc(-c2ccc3c(c2)OCCC3Nc2ccccc2OCc2ccnn2C)cc1,IWRQECSJGWKERL-UHFFFAOYSA-N
rxn:2:161167:139295,COc1nc(C(F)(F)c2nnn[nH]2)cnc1NC1CC2CC(C2)C1,LNZKNCGGKVPDOJ-UHFFFAOYSA-N
rxn:2:70876:114252,CCC(N[C@@H]1C[C@@H](F)CN(Cc2ccccc2)C1)c1cn[nH]c1,UIYBXFVYUQWXIR-OWZOALSMSA-N
rxn:2:165925:158190,Cc1cc(-c2nc3ccccc3[nH]2)ccc1NC(C)c1cc(-c2cccc3c2ccn3C)ccn1,NZGKYRZSVBSZDZ-UHFFFAOYSA-N
rxn:2:131380:167069,Cc1cc(C)c(-c2ccc3c(c2)OCC3NCCc2nnnn2C)cc1C,YUGSAIXKURJNQE-UHFFFAOYSA-N
rxn:2:101879:170008,COC(CNC1c2ccccc2-c2ccc(-c3ccccc3C(C)C)cc21)CC1CCC1,IPWFFBLEISACDA-UHFFFAOYSA-N
rxn:2:152303:68933,CC(C)c1cc2cc(CCCNC(C)c3nnn[nH]3)ccc2[nH]c1=O,FBRJLACOWRTGLS-UHFFFAOYSA-N
rxn:2:127194:152897,COc1ccccc1-c1ccc(C(NC(C)(C)c2cc(C)ccn2)c2ccccn2)cc1,DBZFIKOXTFUXLK-UHFFFAOYSA-N
rxn:2:146721:125067,COc1ccc2cc([C@@H](CC3CC3)NC3CC(c4ccccc4OC)C3)ccc2c1,KXLTUTZOKAAISS-QGPIEZSZSA-N
rxn:2:75124:85992,Cc1cc(OC(C)(C)C)ncc1NC(CCOC(C)C)c1ccco1,SRBWXWIKKBLORL-UHFFFAOYSA-N
rxn:2:108338:168979,COc1cc(-c2ccc3oc(C(C)NCCCOc4ccncc4)cc3c2)cc(C)n1,OSPPTYFSVREDSI-UHFFFAOYSA-N
rxn:2:84407:151102,CCc1nc(-c2cccnc2)cc(N2CCC(Nc3nnc(C(C)c4ccccc4)o3)CC2)n1,UHGPPVQOWZUJKF-UHFFFAOYSA-N
rxn:2:87169:78993,COc1ccc(COc2cccc(NC3CC(F)C3)c2)cc1,GKJOSUIJZORTEU-UHFFFAOYSA-N
rxn:2:77515:96779,CC(C)CN(C)C(C)c1ccc(NC2CCN(C3CCCCC3C)CC2)cc1,OJELOHAQYFDRKL-UHFFFAOYSA-N
rxn:2:86178:125998,CCCCCN1CC(C)Oc2cccc(NC3CCN(C4(c5ccccc5C)CC4)CC3)c21,VUSHVJSYLRYTEO-UHFFFAOYSA-N
rxn:2:136980:169453,CC(C)C(NC(c1ccccc1)c1ccccc1-c1cccc2c1CCC2)c1nnn[nH]1,KIPIIWKZTOUHKE-UHFFFAOYSA-N
rxn:2:77903:102773,CCc1c(CC2CCCC2)n[nH]c1NC(c1cc(OC)ccn1)C(C)C,JTEWDJHRCMKJRJ-UHFFFAOYSA-N
rxn:2:145577:80295,CCc1nn(-c2cncc(C)c2)c(NC(C)c2cc(C)c(OC)cc2C)c1C,JZXBMPSYUUCMRX-UHFFFAOYSA-N
rxn:2:98849:127742,CCC(C)N[C@H](C)c1ccccn1,ZIZPMVWWVBJJLJ-QVDQXJPCSA-N
rxn:2:81474:132490,CCC(CCc1ccc(OC)cc1)NC(c1cccc2ncn(C)c12)C1CC1,QYLOUXDWMMUQON-UHFFFAOYSA-N
rxn:2:165040:154953,Cc1c(C(Nc2nnc(Cc3cccc4ccccc34)o2)c2ccccc2)cnc2ncnn12,YUGRZXWTJZWTJU-UHFFFAOYSA-N
rxn:2:77526:126965,Cc1ccccc1Cc1ccc(CCNC2CC=NCC2)cc1,FTBVZDPTSOMBET-UHFFFAOYSA-N
rxn:2:106092:123432,Cc1cc(C)c(C(COC2CCC2)NCc2cccnc2OCc2ccccc2)c(C)c1,VMURJHFLRNTDCC-UHFFFAOYSA-N
rxn:2:141941:165426,Cc1cccc(C(NCc2cnc3[nH]ncn3c2=O)c2ccccc2)c1C,ARYSIDYYCRJCDD-UHFFFAOYSA-N
rxn:2:100721:168735,CCOc1cc(-c2cccc3c2C(Nc2cc(C)cnc2OC2COC2)CO3)ccc1OC,WSYXQLFCGHCESA-UHFFFAOYSA-N
rxn:2:69629:170351,COC[C@@H](NC1CCc2cc(-c3ccc(-c4ccco4)cc3)ccc2C1)C(C)(C)C,DDKCEMVGRIKUCG-JUERFOTFSA-N
rxn:2:74970:98060,CCc1ccc(C(CC)n2cc(NC(C)c3ccc(Oc4ccccc4)cn3)cn2)cc1,LGQJMUSGWBBGBD-UHFFFAOYSA-N
rxn:2:122810:99772,COc1cc(C)c(C)cc1N(C)CCC(C)Nc1ccnc2nc(C)ccc12,GCBOQTWQAXSCDM-UHFFFAOYSA-N
rxn:2:150064:135989,CCOc1ccc2ccccc2c1[C@@H](NC(CC)C(C)CC(C)C)C1CC1,KUDHKJGVQJMYDL-OSHJFMDRSA-N
rxn:2:147441:83653,Cc1n[nH]c(NC2CCC3(CC2)C(C)C3(F)F)c1-c1ccc2c(c1)OCCO2,UZCDQZWSNHXZNN-UHFFFAOYSA-N
rxn:2:92857:131067,CC(C)c1nn(C2CCC2)c(NC(C)c2ccc(-c3cccnc3)cc2)c1C(C)C,VAMCIVMDTMKUIJ-UHFFFAOYSA-N
rxn:2:73340:157225,Cc1cc(-c2cccc(CN(C)C)c2)ccc1C(C)Nc1ccc(-n2ccc(C(C)C)n2)cc1,VLWFIPWIWNHIEV-UHFFFAOYSA-N
rxn:2:127306:158919,Cc1ccc2c(C(C)Nc3cnccc3OC3(C(C)C)COC3)nn(C)c2n1,AHLXKFFYOGWTKI-UHFFFAOYSA-N
rxn:2:129848:165637,FC(F)(c1ccc2c(c1)CCC2NCC1COC2(CCC2)C1)c1nc2ccccc2[nH]1,FCAZZTDOWWSUMF-UHFFFAOYSA-N
rxn:2:162101:118314,CCCC(C)NCCc1nc2cccnc2n1-c1ccccc1,BMWYAJFKAWFJRK-UHFFFAOYSA-N
rxn:2:91879:148417,COc1cc(C)c(-c2cnc(C(C)Nc3nc(-c4cn(C)cn4)n[nH]3)c(OC)c2)cc1C,BXGDKJFCJUYBNJ-UHFFFAOYSA-N
rxn:2:116484:153380,COc1ccc(Oc2ncccc2NC2CCc3cc(-c4cc5ccccc5[nH]4)ccc32)cc1,WGWZBBVTTQSSNB-UHFFFAOYSA-N
rxn:2:148152:143787,CCc1c(C)nn(-c2ccc(=O)n(CC)c2)c1NC(C)c1cccc(-c2c(C)cnn2CC)n1,OTBSARWPXNUECH-UHFFFAOYSA-N
rxn:2:162218:159841,Cc1occc1C(NC1CCCc2nn(-c3ccccc3)nc21)c1ccc2c(c1)CCC2,KJELRBMONZVUOP-UHFFFAOYSA-N
rxn:2:82934:128034,CC[C@@H](NC1CCOc2c(OC)ccc(OC)c21)c1ccc(-c2ccccc2)cc1,YVDJRGGHCNBBEX-ZMFCMNQTSA-N
rxn:2:94153:147960,Cc1ccc(-c2ccc3c(c2)C(NC[C@@H]2C[C@H](F)CN2c2nnc(C)o2)CCC3)o1,YTZMCCVGMKWLLO-CHEUHSMRSA-N
rxn:2:136056:145252,Cc1cc(-c2cnn(C3CCOC3)c2)c2c(c1)C(NCC(F)(F)CN1CCCC1(C)C)CCO2,ARQXWTYADXMQHG-UHFFFAOYSA-N
rxn:2:119648:172424,CCn1c(CCNC(Cc2cccc3ccccc23)c2cn(C)c3ccccc23)cccc1=O,KPVNJJTUPCIPCQ-UHFFFAOYSA-N
rxn:2:76613:150477,COc1cc(C(C)NCc2coc(-c3ccccc3)n2)ccc1OC1CCc2ccccc21,ZQKPCVVUFPDHNC-UHFFFAOYSA-N
rxn:2:80371:151309,CC1CC1c1cc(NC(c2ccc(-c3ccc4nccn4c3)cc2)c2ccccn2)no1,UUTCYXBPFLFIPF-UHFFFAOYSA-N
rxn:2:149976:112068,CCn1c(-c2nonc2NC2CN(Cc3ccc(N(C)C)cc3)C(C)(C)C2)nc2cnccc21,NGWXKUHOQIYCMD-UHFFFAOYSA-N
rxn:2:152034:91480,c1ccc2oc(N3CCC(Nc4[nH]ncc4-c4nnc5ncccn45)CC3)nc2c1,OOMXKUMYRQNJMQ-UHFFFAOYSA-N
rxn:2:107790:66535,CCOc1ccc(-c2ncc(CNC(CC)COC)n2C)cc1,FRTNYWUDDGEABH-UHFFFAOYSA-N
rxn:2:89680:152474,COc1cc(-c2cccnc2C(C)NCC(C)(C)CN2CCn3ccnc3C2)ccn1,OAZMCVWHKXPNPO-UHFFFAOYSA-N
rxn:2:150886:97242,CCOc1ccc(C(C)Nc2cnn(Cc3cccc4ccccc34)c2)cc1OC,IVRIKLANHRTJIH-UHFFFAOYSA-N
rxn:2:139697:122636,COc1cc(C)c(C(CN2CCCCC2)Nc2cnnc3c(OC)cccc23)c(C)c1,JYLKJFKKGIMLDA-UHFFFAOYSA-N
rxn:2:168100:119955,COc1cc(C(C)Nc2cnc(=O)n(-c3ccc(C)c(C)c3)c2)c(OC)nc1OC,AVGBCPLGIOZKHT-UHFFFAOYSA-N
rxn:2:67970:162231,Cc1ccc2c(c1)C(NC(c1ccccc1)c1ccccc1-c1ccn3ncnc3c1)CO2,ZHWSDTWDWNZODT-UHFFFAOYSA-N
rxn:2:131562:170994,CCC(C)n1nc(NC(c2ccc(-c3cccc(-c4nnco4)c3)cc2)C(C)C)cc1C(C)C,AAZNLVSDCQEFFW-UHFFFAOYSA-N
rxn:2:68293:170680,CC(C)CC(C)CNC(c1ccccn1)c1ccccc1-c1ccc2[nH]ccc2c1,HHBNYCABBQUFSD-UHFFFAOYSA-N
rxn:2:86073:105760,CCC(NCc1ccc(Cc2cccc(OC)c2)cc1)C(C)c1ccccn1,PNOBOYOEDSHCQD-UHFFFAOYSA-N
rxn:2:89599:88979,CCCOc1cc(C)c(C(NCC2CC2c2ccc(OC)cc2)C2CCCCC2)c(C)c1,TTXCMPBDPFGTDV-UHFFFAOYSA-N
rxn:2:87339:154171,CCCCn1nc(C)cc1NC(C)c1c[nH]c2ncc(-c3c(C)cccc3OC)cc12,KAXXQSRIOPUOPE-UHFFFAOYSA-N
rxn:2:87960:161493,Cc1cc2c(cc1NC(c1cccnc1)c1c(C)cc3ccccn13)COC2,USGQTXVMXJKYBF-UHFFFAOYSA-N
rxn:2:70938:165908,COc1ccc2cccc(C(C)NCc3cnn4c3OCC3(CCC3)C4)c2c1,CWXSJHDGRVCFPE-UHFFFAOYSA-N
rxn:2:99537:166432,COc1cc(NC(Cc2ccncn2)c2ccc3ncoc3c2)c(=O)[nH]c1C,LPJCBBBYJLYXLD-UHFFFAOYSA-N
rxn:2:130222:166052,COc1cccc(C(NC2COc3ccc(-c4ccc(N(C)C)cc4)cc32)C2(C)CC2)c1,TYWFUZCDHURMFJ-UHFFFAOYSA-N
rxn:2:72615:116155,CN1CCC(C(NC2CCC3(CCCCc4ccccc43)C2)c2ccccn2)CC1,LCMQFQWPVWSNLO-UHFFFAOYSA-N
rxn:2:117609:139426,CC(C)C1CC(COc2cccnc2NC2CCOC(C)(C(C)C)C2)C1,GVCHEUYFEWOFAD-UHFFFAOYSA-N
rxn:2:135718:160260,COc1ccc2c(c1)C(Nc1cc(-n3nccn3)ccc1C)CC(c1ccccc1)=N2,GMWBMEMFTMUPOU-UHFFFAOYSA-N
rxn:2:162284:172012,CCC(NCc1c(-c2ccc(C)cc2C)ncn1C)c1ccc(-c2ccc(C)c(OC)c2)cc1,PQBYFLFKRDNKHD-UHFFFAOYSA-N
rxn:2:163759:75685,COc1cccc2c1-n1cnc(CNC3CC(C)C3)c1CC2,QODLOLSNTHMISE-UHFFFAOYSA-N
rxn:2:145162:99409,CCCc1nc(NC2COC3CCCOC3C2)c2oc3ccccc3c2n1,ROBDDTHMVHGURR-UHFFFAOYSA-N
rxn:2:106550:140821,COc1cc(C)c(C(C)CCC(C)Nc2ccc3nc(C(C)(C)C)nn3c2)cc1C,LTDBDHDMBLUWQW-UHFFFAOYSA-N
rxn:2:117942:90160,COc1ccc(C(Nc2cc(C)nn2Cc2ccccn2)C(C)(C)C)c(C)c1,MURCSDGAACCXIN-UHFFFAOYSA-N
rxn:2:117020:131971,COc1cccc(CN2CCCC(Nc3cnn(CCCN4CCCC4)c3)C2(C)C)c1,VRHOWPKSHYYIRL-UHFFFAOYSA-N
rxn:2:154929:173046,COc1cc(C2(NC(C)c3ccc(Oc4cc(C)cc(C)c4)cc3)CC2)c2cccnc2c1,KSOPZNXJHCHMBZ-UHFFFAOYSA-N
rxn:2:99624:171268,COc1ccccc1C(CCc1cc(C)cc(C)c1)Nc1ccn(C(C)C(C)C)n1,SXWRKRCROMQTHF-UHFFFAOYSA-N
rxn:2:136206:118190,CC(C)COc1cccc(C(C)NCC(C2C3CC4CC(C3)CC2C4)N(C)C2CC2)c1,JCCKQWGPZHCQBM-UHFFFAOYSA-N
rxn:2:88374:170173,CCC(C)Cn1cc(C)c(NC(c2ccccc2)c2ccccc2-c2cccc3cn[nH]c23)n1,RZLZUUBIBMUUGG-UHFFFAOYSA-N
rxn:2:108044:172921,Cc1cc(NC(C)c2c[nH]c3ccc(-c4ccc5occc5c4)cc23)n(C2CCCCC2C)n1,WQVAKOZSOZMBAU-UHFFFAOYSA-N
rxn:2:152671:92446,CCCCCC(Nc1ccc(-c2c(C)n(C)c3ccccc23)cc1)C(C)(C)C,FZDFACUSFOULMW-UHFFFAOYSA-N
rxn:2:98232:67083,CC1CCCCN1c1cc(OCCNC2CC(Cc3ccccc3)C2)ncn1,BFJNANRIPLUABW-UHFFFAOYSA-N
rxn:2:66808:168685,Cc1cc(COc2ccc(C(C)Nc3c(-c4ccccc4)nc4n3CCCC4)cc2)no1,PPRRRSHMSFUPBQ-UHFFFAOYSA-N
rxn:2:70309:172541,COc1ccc(-c2cccc3ccccc23)c(C(C)Nc2cc(C)nc3cn[nH]c23)c1,PONDGWFLSUOVIP-UHFFFAOYSA-N
rxn:2:157118:96050,FC1(F)C(CCNC[C@@H]2CCCO2)C1c1cncc2ccccc12,UCTVEHPMPCTCRE-NNGSBXSVSA-N
rxn:2:79677:168412,Cc1ccc(Cn2cc(NC(C)c3ccc(-c4ccc(N(C)C)cc4)cn3)c(C)n2)cc1,SBZFRYTXRRHWQE-UHFFFAOYSA-N
rxn:2:108675:155791,Cc1cccc(-c2cccc(C(C)NC3(c4ccc5c(c4)OCCO5)CC3C)c2)c1,XKISZZXBOZAVLR-UHFFFAOYSA-N
rxn:2:155084:92401,COC1CCCC(NCC(c2ccc3c(c2)OCCO3)c2ncc[nH]2)C1,RAJUUURBSHZTSL-UHFFFAOYSA-N
rxn:2:168189:106521,Cc1c(C2CCC2)nn(-c2ccncc2)c1NC(C)c1ccnn1Cc1ccccc1,OVGRDAINDJAMFA-UHFFFAOYSA-N
rxn:2:165427:119212,CCCCc1ccc(C(CC)Nc2ccnn2C(CC)c2ccc(C)c(C)c2)cc1,VYOWVIQBVYOSHB-UHFFFAOYSA-N
rxn:2:120371:169157,CCOc1cccc(-c2cc(C)c3c(c2C)C(Nc2cc(OCC)ncc2C)CCC3)c1,ODPIONBOWXRBON-UHFFFAOYSA-N
rxn:2:137772:169156,CCOc1ccc(C(C)(C)C)cc1C(Cc1ccccc1)Nc1ccc(C2CC2)c(C)c1,CPSHYEXPGQFINK-UHFFFAOYSA-N
rxn:2:157858:131321,Cc1c(CN(C)C)nn(Cc2ccccc2)c1NC(C)c1ccc(-c2cnc[nH]2)cn1,XTFHBCRBFCKANM-UHFFFAOYSA-N
rxn:2:150529:88808,COc1cccc(OC)c1C(Nc1[nH]nc(C)c1-c1ccc(OC(C)(C)C)cc1)C1CC1,DRQXKCFWYPGIFN-UHFFFAOYSA-N
rxn:2:164657:126322,Cc1ccc(NC2CCCC2C2CCCC2)c(-c2nc3ccccc3o2)c1,AXGQVYFPOCSKJK-UHFFFAOYSA-N
rxn:2:135658:67475,COc1cccc(C(CC2CCCO2)N[C@H](c2ccc3c(c2)OCCO3)C2CCOCC2)c1,VTWXPIAIHLJMCX-CXTIUDGFSA-N
rxn:2:73352:161903,COc1ccccc1C(Nc1ccccc1CCN1CCCC(C)C1C)c1ccnc(C)c1,AERKJTDHWIKDAL-UHFFFAOYSA-N
rxn:2:70607:171678,COc1c(NC(C)c2cccc(-c3cc(C)cc(OC(C)C)c3)n2)ncn2ncc(C)c12,NTQBQQPBDVVZQC-UHFFFAOYSA-N
rxn:2:117294:150350,CCCn1nc(C)c(C2CC2)c1NC(C)c1c(OC)c(OC)cc2ccc(=O)oc12,GEZOCEGXSGHMFC-UHFFFAOYSA-N
rxn:2:129769:74530,COc1cc(OC)cc(-c2[nH]ncc2CNC2CCOC2)c1,MYKPLNJABBBBAW-UHFFFAOYSA-N
rxn:2:160508:117666,CCN(Cc1ccccc1)c1ccc(C)cc1NC1CCN(C)c2c(C)ccc(C)c2C1,DAUVCWZGBHHEDV-UHFFFAOYSA-N
rxn:2:124092:149155,c1ccc2c(c1)-c1ccc(-c3ccnc4ccnn34)cc1C2NCc1cccc2nccnc12,OQGUXMHUJKMXNR-UHFFFAOYSA-N
rxn:2:152554:160141,CCOc1ccc(-n2nc(C3CC3)cc2NC(c2ncc(-c3ccccc3)n2C)C(C)C)cn1,LTSTZWGYWSDEAW-UHFFFAOYSA-N
rxn:2:108720:119305,COc1ccc(OC)c2c1CCC(NCC(F)(F)c1c(C(C)C)cccc1C(C)C)C2,LDMDJDATEPLQIO-UHFFFAOYSA-N
rxn:2:107128:163403,COc1ccc(C2CC2C(Nc2nnc(-c3cnn(C)c3)o2)c2ccccn2)cc1,WTXJTPSOGHFALE-UHFFFAOYSA-N
rxn:2:116916:170413,c1ccc(C(NCCCCC2CCCO2)c2cccc(-c3ccc(C4CC4)cc3)c2)cc1,LMGYDBHRCYCFPR-UHFFFAOYSA-N
rxn:2:158613:151118,COc1ncc(-c2cccc3c2C(Nc2ccc4c(cnn4CCN4CCCC4)c2)CO3)cn1,SDODRPVOLWRIPX-UHFFFAOYSA-N
rxn:2:137428:140482,COC1CCN(CCc2ccc(NC(c3cc4c(c(C(C)C)c3)OCCCC4)C(C)C)cc2)CC1,QZHSYXYARMXNTJ-UHFFFAOYSA-N
rxn:2:91529:162558,CCn1cccc1C(C)NC1CCc2cccc(-c3ccc4c(c3)oc(=O)n4C)c21,YOYNEYWQGURTIE-UHFFFAOYSA-N
rxn:2:123471:158592,Cc1ccc(C(Nc2nc3c(o2)CCC(C)C3)c2ccc(CN3CCOCC3)cc2)cc1,SRFWVBRWOQFYGF-UHFFFAOYSA-N
rxn:2:111577:72407,c1c[nH]c(C(NC(c2ccccc2CN2CCOCC2)C2CCC2)c2ccncc2)c1,YJSLEMNDINZZRE-UHFFFAOYSA-N
rxn:2:162433:78681,COc1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1NC1CCC(C)(C)c2cc(C)ccc21,PZLODYKDCZBEJO-UHFFFAOYSA-N
rxn:2:68799:169022,COc1ccc(C)cc1N(C)CNC(C)c1cccc(-c2cc3ccccc3[nH]2)c1OC,GEIWFONHEMWZHS-UHFFFAOYSA-N
rxn:2:110745:134163,C1CCC2(CC1)CCCCC2NCC1(N2CCCC2)COC1,FIRQDPWIVKSSQC-UHFFFAOYSA-N
rxn:2:98171:152145,COc1cc(C(NC(CCc2ccccn2)c2ccc3c(c2)OCO3)C2CC2)c(OC)cc1C,SORGZRPTMZRWKN-UHFFFAOYSA-N
rxn:2:132862:109961,CCCC(Nc1cnc(C)c(OC)c1)C1CCCN(C2CCCC2)C1,NQLYJQLFTAOGEZ-UHFFFAOYSA-N
rxn:2:166727:113119,Cc1ccc(Cc2[nH]c(CCNC3c4c(C)ccc(C)c4CC3C)nc2C)c(C)c1,PUSUNYDADDLEGJ-UHFFFAOYSA-N
rxn:2:88339:171403,Cc1ccc(-c2cc(NC(c3ccccc3)c3c(C)c(C)c(C)c(C)c3C)[nH]n2)o1,AIENSROXAMDRED-UHFFFAOYSA-N
rxn:2:98446:85584,c1ccc2c(c1)CC(C(CC1CC1)NCCc1noc(C3CC4CCCN4C3)n1)O2,MHEZQMYISGWZTP-UHFFFAOYSA-N
rxn:2:74173:79090,CCC1CCCC(CNCc2ccc(N(C)C3CCN(C)CC3)c(C)c2)N1C(C)C,DUHNQOGTBQPTEG-UHFFFAOYSA-N
rxn:2:73799:86488,CCCOc1cccc(-n2nccc2NCC(OC)C2CC2)c1,GKGQMKFQGWBFFT-UHFFFAOYSA-N
rxn:2:109123:102790,Cc1ccc(C(NCCC2CC2c2ccc(C(C)C)cc2)c2ccc(C)cc2)cc1,OUDGCJMHBHQRFC-UHFFFAOYSA-N
rxn:2:154522:90956,Cc1ccc(CN(C)C2CCCCC2Nc2cc(-c3ccc4c(c3)OCCO4)ccc2C)cc1,LHNYWFWXXIAPQS-UHFFFAOYSA-N
rxn:2:115295:154201,COc1cccc(CC2(CNC3CCc4c(c5cc(C)cc(C)c5n4C)C3)CC2)c1,HGOUQDAPWJLTOM-UHFFFAOYSA-N
rxn:2:154214:100789,Cc1cc(CN2Cc3cccc(NC(C)CC(c4ccccc4C)N4CCCCC4C)c3C2)no1,IYFADEMTEQHHOP-UHFFFAOYSA-N
rxn:2:95991:142225,CC(C)c1cc(-n2ncnc2NC2CCN(C3CCc4ccccc4C3)CC2)ccn1,SDXGVZJKVKUFSG-UHFFFAOYSA-N
rxn:2:112389:95846,CCc1nn(-c2ccc(C(C)C)nc2)cc1NC(C)c1cncc(OC)c1,CKMYKMYYPBTDFZ-UHFFFAOYSA-N
rxn:2:67159:136791,COc1ccc(C(C)NCCC2CN(C(C)(C)C)C(C)CCN2C)c2c1CCCC2,DJRSZHSSEHPRCE-UHFFFAOYSA-N
rxn:2:112288:173222,CCc1ccc2c(c1)C(NC(CC)c1ccc3[nH]c(C4CCCCC4)nc3c1)CC2,FNQYWWWYZKHSDW-UHFFFAOYSA-N
rxn:2:133437:170922,COc1cc(C)c(-c2cc(C)c(C(C)NC(C)C3c4ccc(OC)cc4CC3C)c(C)c2)c(C)c1,RMONIPPEANWDHF-UHFFFAOYSA-N
rxn:2:132965:138272,CC(C)c1nn(C2CCCC2)c(NC(C)c2cccc3ccoc23)c1C1(C)CC1,MZIFICJXJQNECL-UHFFFAOYSA-N
rxn:2:81274:118025,Cc1cc(C)c(C(CNC(CCCN2CCC(C)C2)c2ccccc2)C2COC2)c(C)c1,NQOPKFKHAZVNGR-UHFFFAOYSA-N
rxn:2:95703:172533,C[C@H](NC1CCc2cc(-c3ccc(-c4ccccc4)nc3)ccc2C1)c1ccc[nH]1,PBDJWHKRPFKLSB-UBDBMELISA-N
rxn:2:112981:169137,Cc1ccc(C(C)C)c(Oc2ccc(C(C)NC3CCc4ccoc43)cn2)c1,FQGURGOKJUNHIW-UHFFFAOYSA-N
rxn:2:66948:171636,Cc1nc(NC2CC(C)(C)Oc3ccc(-c4cccc(C5CC5)c4)cc32)c2c(C)c(C)[nH]c2n1,MXZFSISPYLLIFN-UHFFFAOYSA-N
rxn:2:120477:101851,Cc1nn(-c2ccc(C(C)C)cc2)cc1CNC(C)c1cccc(N(C)C2CCN(C)CC2)c1,YXOZVOIZGXWRSW-UHFFFAOYSA-N
rxn:2:115666:99470,CCC(C)(C)OCC(NC(C)C1CCC(C(C)(C)CC)CC1)c1c(C)cc(C)cc1C,NAHVFNHCEFOKEU-UHFFFAOYSA-N
rxn:2:98090:123461,Cc1nc(NC2CCC3(CC2)C(F)(F)C32CCC2)ccc1C1CCCN1C,RPFXDWOQIVXOHB-UHFFFAOYSA-N
rxn:2:77197:76551,COc1cc(C)cc(C(F)(F)CNC(C)c2ccnc(C)n2)c1,OJIZOMKKJHUTHP-UHFFFAOYSA-N
rxn:2:89844:167298,COc1cccc(-c2cccnc2C(C)N[C@H](c2c(C)cc(C)cc2C)C2CCC2)n1,HOMNAYRPEAXBIS-OHMHCFLMSA-N
rxn:2:86060:170486,Cc1cc(OC(C)C)cc(-c2ccnc(C(C)NC3(C)CC3c3ccccc3)c2)c1,GMZKRPSVJGGIND-UHFFFAOYSA-N
rxn:2:106136:84231,CCn1cc(C#CCCNC2CCCC2CCc2ccc(C(C)C)cc2)cn1,HQLPBBZIWCKZRD-UHFFFAOYSA-N
rxn:2:96633:90758,CCCC(NCc1ccc(C)c(OC)n1)c1ccc(C)cc1C,QJOIXRCEWAPFJW-UHFFFAOYSA-N
rxn:2:157022:129341,Cc1cccc(C)c1C(NC(C)c1nc2cnccc2c(=O)[nH]1)c1ncco1,JKDFGYIPVXVJNL-UHFFFAOYSA-N
rxn:2:81420:98155,CC(CCc1cc2ccccc2nn1)NCCN(C1CC1)[C@@H]1CCCN(C)C1,QEPMYLRSJJPLTQ-LMNIDFBRSA-N
rxn:2:81459:173237,CCc1cccc(-c2ccc(C(N[C@H]3CCCC[C@@H]3Cc3nn(C)c(=O)n3C)C3CC3)cc2)c1,REKOKUGSFOCKNO-OQKNHUCHSA-N
rxn:2:80456:171424,CC(NCc1c[nH]nc1-c1ccoc1)c1ccccc1-c1cccc(C#Cc2ccccc2)c1,OQZUSVUKVDSXCZ-UHFFFAOYSA-N
rxn:2:112333:156574,CCOc1ccccc1-c1cccc(C(C)NCc2nc(=O)[nH][nH]2)c1OC,ZUBHCTWPHPKGIH-UHFFFAOYSA-N
rxn:2:167286:77502,CCCC(NCc1ccc(-c2cc(C)ccc2OC)nc1C)C1CCC1,GWDZQSNUVNODEL-UHFFFAOYSA-N
rxn:2:81055:126851,COc1ccc(NC2CCc3ccccc3C2C)cc1OCc1ncccn1,IHUJDZNVQIUZCK-UHFFFAOYSA-N
rxn:2:104970:154882,CCc1c(C)nc(-c2ccccc2)nc1N1CCC(Nc2cc(C(C)C)n(C(C)C)n2)CC1,OQOJHUHWUGSFAZ-UHFFFAOYSA-N
rxn:2:157593:122722,CCC(Cc1ncccn1)Nc1ccc(-c2cnc3ccccc3c2)cn1,YPMGDTUPIQBPRF-UHFFFAOYSA-N
rxn:2:72570:93813,Cc1cc(C(C)NC2CCN(CCN3CCOCC3)CC2)ccc1C1COC1,OVUXUZIVARVMHK-UHFFFAOYSA-N
rxn:4:218535:226493,COCCOc1ccc(-c2ccc3c(c2)[nH]c2ncnc(Cl)c23)c(Cl)c1,KBORBKMUZDEZGG-UHFFFAOYSA-N
rxn:4:214924:228014,CCOC(=O)c1cnc2c(-c3cccc(C4CC4)c3Cl)cnn2c1,AKTWHRJAGMNNTK-UHFFFAOYSA-N
rxn:4:184778:226340,COc1cc(C(=O)OCc2ccccc2)cnc1-c1cc(C#N)cc(C2CC2)c1Cl,VPAVTADYIPFXAI-UHFFFAOYSA-N
rxn:4:218036:226148,C[Si](C)(C)C#Cc1cccc(-c2c[nH]cc3ncnc2-3)c1,XZNIAXUVGOPSBS-UHFFFAOYSA-N
rxn:4:219151:228849,Cc1cc(-c2ccc(-c3noc(Cn4c(=O)n(Cc5ccco5)c(=O)c5ccccc54)n3)cc2)cc(Cl)c1F,VMHGXIPLGHNKFK-UHFFFAOYSA-N
rxn:4:192144:224648,Cc1cc(CON)ccc1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1Cl,IUNIIQSPYXVXHO-UHFFFAOYSA-N
rxn:4:218135:226148,C[Si](C)(C)C#Cc1cccc(-c2ncc(Cl)n3ccnc23)c1,IFZPSEFKMQSNMI-UHFFFAOYSA-N
rxn:4:176922:229150,CCOc1c(Cl)cc(C(F)(F)F)cc1-c1cnc(C#N)nc1,MHQHRCNKOLAUPK-UHFFFAOYSA-N
rxn:4:211185:226148,Cn1ncc(Cl)c1-c1cccc(C#C[Si](C)(C)C)c1,BOTLOYOYAAWHQU-UHFFFAOYSA-N
rxn:4:211349:226148,C[Si](C)(C)C#Cc1cccc(-c2coc3c(Cl)ncnc23)c1,RGFVPIOGYSTJKD-UHFFFAOYSA-N
rxn:4:182213:224652,CCC1OC(=O)c2cc(-c3ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c3)ccc21,ZLYAPCKJAAHUAX-UHFFFAOYSA-N
rxn:4:215473:225750,CCN(CC)c1cc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)cc(F)c1F,BNJOZQMIUGAAHY-UHFFFAOYSA-N
rxn:4:221022:228714,Cc1cc(C#N)ncc1-c1n[nH]c2cnc(Cl)nc12,SQRPBGVELUJKKP-UHFFFAOYSA-N
rxn:4:220563:228885,N#Cc1n[nH]c(-c2cnc(C#N)c(F)c2)n1,FYSLXUKZCQQZLW-UHFFFAOYSA-N
rxn:4:221068:227121,CC(C)(C)c1ccc(-c2cnc3c(N)[nH]cnc2-3)c(Cl)c1,UVQLUWQNUGHXOR-UHFFFAOYSA-N
rxn:4:198918:228714,Cc1cc(C#N)ncc1-c1c[nH]c2c(C)cc(Cl)cc12,YUNXKOJZPGNCLN-UHFFFAOYSA-N
rxn:4:221021:229274,Clc1ncc(-c2n[nH]c3c(Cl)ncnc23)cn1,ICJATEJPEOLVQV-UHFFFAOYSA-N
rxn:4:198405:226148,C[Si](C)(C)C#Cc1cccc(-c2coc3ccnc(Cl)c23)c1,MVVJXHKXKJFBFI-UHFFFAOYSA-N
rxn:4:218097:226148,C[Si](C)(C)C#Cc1cccc(-c2ncn3ccnc(Cl)c23)c1,PMWIZJQYYYEQHL-UHFFFAOYSA-N
rxn:4:191555:226326,COc1cc(C#N)cc(-c2cccc(C3(C#N)CC3)c2F)c1Cl,CAOUORYXCBVTAV-UHFFFAOYSA-N
rxn:4:211490:228310,CCCc1nc(Cl)ncc1-c1cncc2[nH]cc(Cl)c12,ASHKAMNPSBGSJT-UHFFFAOYSA-N
rxn:4:220019:227121,CC(C)(C)c1ccc(-c2ccc3ccc(OCc4nnn[nH]4)cc3c2)c(Cl)c1,UBZDMJPNFQIVBO-UHFFFAOYSA-N
rxn:4:218392:226331,Cc1nc2c(Cl)nccn2c1-c1ccc(C2(C#N)CC2)cc1F,IBPTYTCFVCNORJ-UHFFFAOYSA-N
rxn:4:176994:226326,N#CC1(c2cccc(-c3ccc(Cl)c(OCC4CC4)c3)c2F)CC1,GCQLCCCFOXGWDP-UHFFFAOYSA-N
rxn:4:216373:222506,O=C(NCc1cccc(F)c1)c1ccc(-c2c[nH]c([N+](=O)[O-])n2)c(Cl)c1,UWRYGPSKPJKKAI-UHFFFAOYSA-N
rxn:4:181646:228427,COc1ccc(-c2ccc(C3CC(=O)C3)cc2F)c(F)c1Cl,YNNKZEIQDQZUHI-UHFFFAOYSA-N
rxn:4:211858:226148,C[Si](C)(C)C#Cc1cccc(-c2cc(F)c3c(Cl)ncnc3c2)c1,FFYLVKZHYSNCRC-UHFFFAOYSA-N
rxn:4:217478:227659,Cc1c(-c2ccc3c(Cl)c([N+](=O)[O-])cnc3n2)cccc1C(F)(F)F,SAHHSJYOMUNRRQ-UHFFFAOYSA-N
rxn:4:221017:226148,C[Si](C)(C)C#Cc1cccc(-c2ncc(Cl)n3ncnc23)c1,KHOVRBWLYKFVSQ-UHFFFAOYSA-N
rxn:4:218057:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(Cl)cc3n[nH]nc23)c(F)c1Cl,RYQVRSHPONKIQM-UHFFFAOYSA-N
rxn:4:218058:226148,C[Si](C)(C)C#Cc1cccc(-c2nc(Cl)cn3ccnc23)c1,ONQYYXDAFFZRFQ-UHFFFAOYSA-N
rxn:4:217536:225562,CCn1cc(-c2ccc(F)c(COC(C)(C)C)c2)c2ncnc(Cl)c21,ILQBSFMPUDPTQU-UHFFFAOYSA-N
rxn:4:179641:222404,O=C1NC(=O)C(c2ccc(-c3ccc(C4CC4)cc3C(F)(F)F)cc2)N1,HFQHPWIJOXGKKS-UHFFFAOYSA-N
rxn:4:217227:225203,Cc1cc(C2CC2)c(C(F)(F)F)cc1-c1n[nH]c2c(C#N)cccc12,TVNJPURWLOLPSD-UHFFFAOYSA-N
rxn:4:211859:226148,C[Si](C)(C)C#Cc1cccc(-c2c(F)cc3c(Cl)ncnc3c2F)c1,BSCROMPHBLCJAM-UHFFFAOYSA-N
rxn:4:208153:223043,O=C(NC1CC1)c1ccc(-c2nccc([N+](=O)[O-])c2Cl)cc1Cl,HDKNYMIFGATDQC-UHFFFAOYSA-N
rxn:4:217430:226325,COc1ncnc2c(-c3ccc(C(C)(C)C#N)cc3F)c[nH]c12,OUBBRPCLNUMVAQ-UHFFFAOYSA-N
rxn:4:217614:224774,FC(F)(F)c1cc(-c2cc(C3CC3)cc3[nH]nnc23)ccc1N1CCCC1,ZEPPLGFPWUWUFW-UHFFFAOYSA-N
rxn:4:186027:227112,COC(=O)c1c(F)cc(-c2cc(Cl)c(C3CC3)cc2C)cc1C[N+](=O)[O-],IWHWWCGILPGNNF-UHFFFAOYSA-N
rxn:4:210458:223165,CC(=O)Nc1ccc(-c2c(C)ccc3c(Cl)c(C#N)cnc23)c(Cl)c1C,SJMMZGJDVCMACI-UHFFFAOYSA-N
rxn:4:215473:224802,COC(OC)c1ccc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)c(C(F)(F)F)c1,VKXITKUFYLJKNI-UHFFFAOYSA-N
rxn:4:221021:227324,CC(C)Cc1cc(-c2n[nH]c3c(Cl)ncnc23)cnc1Cl,BWFZOGAQLBWFDU-UHFFFAOYSA-N
rxn:4:218061:226148,C[Si](C)(C)C#Cc1cccc(-c2cc3c(Cl)ncnn3c2)c1,YQKXKQYBJNQCQM-UHFFFAOYSA-N
rxn:4:220564:227415,CC(C)(C)c1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(F)n1,XIRUNVBNYGQXGB-UHFFFAOYSA-N
rxn:4:182709:225988,O=C1COc2c1cc(Cl)cc2-c1c(F)cc(C2OCCO2)cc1F,QBWDOARHIRESRK-UHFFFAOYSA-N
rxn:4:195434:227112,CC(=O)c1ccc(-c2cc(Cl)c(C3CC3)cc2C)c(Cl)n1,MGTMPRRPJXCVDA-UHFFFAOYSA-N
rxn:4:211183:226148,Cn1c(-c2cccc(C#C[Si](C)(C)C)c2)cnc1Cl,MBEMRDOJSBKUHF-UHFFFAOYSA-N
rxn:4:195816:228714,COc1ncc(-c2cnc(C#N)cc2C)c(C)c1Cl,FMWNGYWXOZKVFL-UHFFFAOYSA-N
rxn:4:221021:229151,N#Cc1cnc(-c2n[nH]c3c(Cl)ncnc23)cn1,TZKUJZNUUSZFRQ-UHFFFAOYSA-N
rxn:4:212059:226838,Cc1c(-c2cnc(C#N)c(C(F)(F)F)c2)cnc2[nH]cc(Cl)c12,HCDNLTPTMSGYRC-UHFFFAOYSA-N
rxn:4:218059:226148,C[Si](C)(C)C#Cc1cccc(-c2n[nH]c3ccnc(Cl)c23)c1,IKNPMZCCDDYBTR-UHFFFAOYSA-N
rxn:4:218450:223144,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(N2CCC(O)C2)cc1,ZWNCYEFSHMQLTG-UHFFFAOYSA-N
rxn:4:220840:227101,Cc1cc(-c2cc(C#N)c(Cl)n3cnnc23)c(Cl)cc1C1CC1,BFNDNVXHCUXILK-UHFFFAOYSA-N
rxn:4:207248:228175,CCOc1cccc(-c2cc(C(=O)OC)c3c(Cl)n[nH]c3c2)c1Cl,DVHNRPABBZLZRM-UHFFFAOYSA-N
rxn:4:194067:228938,C#CCN1C(=O)C(=O)c2cc(-c3c(C)cnc(Cl)c3F)ccc21,PWYWDMMHALYNAJ-UHFFFAOYSA-N
rxn:4:190675:225196,CC(=O)CCN1C(=O)C(=O)c2cc(-c3cc(Cl)c(F)c(OC4CCCC4)c3)ccc21,WJCWKAGKTPVIMB-UHFFFAOYSA-N
rxn:4:218147:224648,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(F)cn3ncnc23)c(Cl)c1,NUWNIJSOWMHUKW-UHFFFAOYSA-N
rxn:4:220564:227314,CC(C)Cc1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(F)n1,RHKBNFCZWGRYHG-UHFFFAOYSA-N
rxn:4:222261:228898,COc1ccc(-c2cc(-c3noc(Cn4cnc5c(nnn5Cc5ccccc5)c4=O)n3)ccc2F)c(Cl)n1,HCBUFSCGZCKQTB-UHFFFAOYSA-N
rxn:4:220874:226043,COc1c(F)cc(Cl)c(-c2nc3ncc(Cl)c(C#N)c3n2C)c1[N+](=O)[O-],UIUPVDRRUPJFBS-UHFFFAOYSA-N
rxn:4:216463:224980,c1cnn(-c2cc(-c3n[nH]c(C4CC4)n3)cc(C3CC3)c2)c1,BBBWNUGSWOSBOG-UHFFFAOYSA-N
rxn:4:221021:227323,CCC(C)c1cc(-c2n[nH]c3c(Cl)ncnc23)cnc1Cl,SFTRWQMZXURHNI-UHFFFAOYSA-N
rxn:4:218326:224833,Cc1ccc2[nH]nnc2c1-c1cc(-c2ncon2)cc(C(F)(F)F)c1,UIAHOUULIODZOB-UHFFFAOYSA-N
rxn:4:210589:228331,CCOc1nccc(-c2cc(C#N)c3c(c2)c(C)cn3C)c1Cl,USGYTLRYJIETEO-UHFFFAOYSA-N
rxn:4:185770:223386,NOCCOc1ccc(-c2cc(/C=N/O)ccc2Cl)cc1Cl,WUKMZKDNCQDJEY-DJKKODMXSA-N
rxn:4:210271:223386,O=[N+]([O-])c1ccc(-c2cc(/C=N/O)ccc2Cl)c2cnc(Cl)cc12,GBNPYQGPCIEMGI-IFRROFPPSA-N
rxn:4:191362:227565,COc1cc(Cl)cc(-c2cc(Cl)c(F)c(CC#N)c2)c1OC,MBORAEWZZBKXMF-UHFFFAOYSA-N
rxn:4:211349:226910,CCC(C)(C)c1ccc(-c2coc3c(Cl)ncnc23)cc1,CXFHKNSUHJXIPX-UHFFFAOYSA-N
rxn:4:194171:226670,O=C1C(=O)N(CC(F)(F)F)c2ccc(-c3cc(F)cc(-n4cccn4)c3)cc21,ZQCGXNZPCSDNOE-UHFFFAOYSA-N
rxn:4:217227:227111,Cc1cc(C2CC2)cc(Cl)c1-c1n[nH]c2c(C#N)cccc12,HEMVWMKELSLTAG-UHFFFAOYSA-N
rxn:4:191769:227706,COc1cnc(C(F)F)c(-c2cc(Cl)cc([N+](=O)[O-])c2OC)c1,MXHLPHHJNJXUAV-UHFFFAOYSA-N
rxn:4:179591:228714,Cc1cc(C#N)ncc1-c1cc(Cl)c(OC(C)C)cc1F,NNHMDIANBNHSHS-UHFFFAOYSA-N
rxn:4:217334:227676,COc1c(F)c(-c2nccc3c([N+](=O)[O-])c[nH]c23)cc(C)c1Cl,GUFHDBMTVDTXHD-UHFFFAOYSA-N
rxn:4:181870:225840,C[Si](C)(C)c1c(F)ccc(-c2cnc(-c3ccncc3)c(Cl)c2)c1Cl,WFQXAEMIBYUNAA-UHFFFAOYSA-N
rxn:4:217266:227100,Cc1cc(C2CC2)cc(F)c1-c1ccc2[nH]c(C#N)nc2c1,CWTWTLYXDJFYHS-UHFFFAOYSA-N
rxn:4:197213:223165,COc1c(Cl)cc(-c2ccc(NC(C)=O)c(C)c2Cl)c2[nH]ccc12,CWSWEGGGVRXPNC-UHFFFAOYSA-N
rxn:4:220843:227121,CC(C)(C)c1ccc(-c2cnc3c([N+](=O)[O-])cnn3c2)c(Cl)c1,VDTRWHOYDLDMCS-UHFFFAOYSA-N
rxn:4:176485:227181,COC(=O)C(=O)c1ccc(-c2cccc3cc(Cl)ncc23)c(F)c1,JNOKIWDHNPNANZ-UHFFFAOYSA-N
rxn:4:188447:229119,COC(=O)c1c(Cl)cc(-c2cncc(C)c2Cl)cc1[N+](=O)[O-],NGIQIKPUWFVQAJ-UHFFFAOYSA-N
rxn:4:218439:226329,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(C2(C#N)CC2)c(F)c1,RQDRNNPLCDBXQV-UHFFFAOYSA-N
rxn:4:208454:227577,CCOc1cc(-c2cc(Cl)nc(C)c2[N+](=O)[O-])cc(Cl)c1F,GXPZVYIGPDOOPD-UHFFFAOYSA-N
rxn:4:210096:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc2c(C#N)nccc2c1F,GWUDUXCSMROBLM-UHFFFAOYSA-N
rxn:4:194805:227504,CC(=O)ON1C(=O)c2cccc3c(-c4cc(Cl)cnc4OC(C)C)ccc(c23)C1=O,CSWVKIXJMWBPJY-UHFFFAOYSA-N
rxn:4:205318:226043,COc1c(F)cc(Cl)c(-c2ccnc(C3(C#N)CC3)c2)c1[N+](=O)[O-],BPRRKMFLOGQQHL-UHFFFAOYSA-N
rxn:4:191839:226068,Cc1cc(-c2c(C)cc(C(C)(C)C)cc2C)ccc1CC#N,IMIQABXNTNDVNK-UHFFFAOYSA-N
rxn:4:208748:228001,CC(C)c1ccc(-c2ccc(Cl)c(C(C)C)c2)nn1,PLYKAAGQGZNTAU-UHFFFAOYSA-N
rxn:4:178660:227501,O=[N+]([O-])C=Cc1ccc(-c2cc(Cl)cc(F)c2OC(F)F)cc1,GZLPAKYSEMDGNX-UHFFFAOYSA-N
rxn:4:183613:226340,Cc1cc(OCCCCC#N)cc(C)c1-c1cc(C#N)cc(C2CC2)c1Cl,FBBSEVBIRWCRSV-UHFFFAOYSA-N
rxn:4:194171:226672,O=C1C(=O)N(CC(F)(F)F)c2ccc(-c3ccc(-n4cccn4)c(Cl)c3)cc21,TVIZDYNDNJAJHB-UHFFFAOYSA-N
rxn:4:211349:225852,Clc1nc(C2CCCCC2)ncc1-c1coc2c(Cl)ncnc12,BIIFVXZBEWVMSK-UHFFFAOYSA-N
rxn:4:210096:222546,N#Cc1nccc2c(F)c(-c3ccc(OCCNC4CCCCC4)c(F)c3)ccc12,RPQYWLIFRNGLPM-UHFFFAOYSA-N
rxn:4:212071:227234,CCOc1cccc(-c2cc(C)c3c(Cl)n[nH]c3c2)c1C#N,WWFKKIJGIRRABN-UHFFFAOYSA-N
rxn:4:197724:226344,COc1cc(-c2ccc3c(c2)C(=O)C(=O)N3C(C)C)c(C2CC2)cc1Cl,JNPNSRLZMWQUOV-UHFFFAOYSA-N
rxn:4:199129:227981,Clc1cc(C2CC2)ccc1-c1cc(Cl)c2c(c1)C=NCCO2,OEVHXAUQTGUUFD-UHFFFAOYSA-N
rxn:4:220564:223890,O=[N+]([O-])c1nc(-c2cc3ncn(Cc4ccccc4)c3cc2F)n[nH]1,UTVGLGIIFZXHFG-UHFFFAOYSA-N
rxn:4:220841:226148,C[Si](C)(C)C#Cc1cccc(-c2cc(Cl)nn3c(C#N)cnc23)c1,NIQZKPWPZLMCRR-UHFFFAOYSA-N
rxn:4:197513:222715,CCN1C(=O)C(=O)c2ccc(-c3cc(Cl)c(F)c(NC(=O)OC(C)(C)C)c3)cc21,PCOHMANIWGIUNE-UHFFFAOYSA-N
rxn:4:212071:222589,Cc1cc(-c2ccc(OCCN3CCC(O)CC3)c(Cl)c2)cc2[nH]nc(Cl)c12,GJFNWDMVQLQVAC-UHFFFAOYSA-N
rxn:4:217551:223165,CC(=O)Nc1ccc(-c2cc(C)cn3c([N+](=O)[O-])cnc23)c(Cl)c1C,WUPVQFAUMVVHSC-UHFFFAOYSA-N
rxn:4:197406:227480,CCCOc1nccc(-c2cc(Cl)c3cccnc3c2OC)c1Cl,LFLDQSIYEOEVEV-UHFFFAOYSA-N
rxn:4:204201:227797,N#CCOc1c(-c2cc(Cl)c(F)cc2[N+](=O)[O-])cc(Cl)c2cccnc12,AOFWXYBGKKQHOQ-UHFFFAOYSA-N
rxn:4:197526:226154,COc1cc(C(C)(C)C)ccc1-c1ccc2c(c1Cl)C(=O)CN2C(C)=O,HSEFLCAQEFFHCZ-UHFFFAOYSA-N
rxn:4:221056:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(C)c2nnnn2c1,NMKLNFIARGETOW-UHFFFAOYSA-N
rxn:4:218133:222463,Clc1c(-c2ccc(CNc3cccc4ccccc34)cc2)ccc2nn[nH]c12,YRIAZKGFJZWERK-UHFFFAOYSA-N
rxn:4:195484:227026,Cc1ccc(-c2ccc(C#N)c(C3CC3)c2)c(C#N)c1F,FMJWOQOYJMSREZ-UHFFFAOYSA-N
rxn:4:184403:226337,COC(=O)Cc1cc(C#N)c(-c2cc(C3CC3)cc(C#N)c2Cl)cc1C(F)F,PODRBYVFBGBXMA-UHFFFAOYSA-N
rxn:4:200122:226336,COC(=O)Cc1c(-c2cc(C#N)c(C3CC3)cc2Cl)cc(C#N)cc1[N+](=O)[O-],UZYHOEJBYNADJE-UHFFFAOYSA-N
rxn:4:180980:227798,O=[N+]([O-])c1c(Cl)ccc(-c2c(F)cccc2[B-](F)(F)F)c1F,ANMDBSSDLGHULL-UHFFFAOYSA-N
rxn:4:208046:226148,C[Si](C)(C)C#Cc1cccc(-c2ncc(C#N)cc2Cl)c1,VAOGCCBBASJYPV-UHFFFAOYSA-N
rxn:4:220564:225861,Cc1cnn(-c2ccc(-c3n[nH]c([N+](=O)[O-])n3)c(Cl)c2)c1,MAABWNSYZBADDO-UHFFFAOYSA-N
rxn:4:176485:226509,COC(=O)C(=O)c1ccc(-c2ccc(OCC(C)C)nc2F)c(F)c1,QTNZTACOOBSSGS-UHFFFAOYSA-N
rxn:4:188346:226340,COCC(=O)c1ccc(-c2cc(C#N)cc(C3CC3)c2Cl)nc1,PVHJILOXWSSJJU-UHFFFAOYSA-N
rxn:4:196041:224258,CC1CCCCN1C(=O)c1ccc(-c2ccc(F)cc2C2=NOC(=O)C2)c(Cl)c1,CNWNARHIIFNACG-UHFFFAOYSA-N
rxn:4:191396:225862,Cc1cnn(-c2cc(F)cc(-c3cc(Cl)c(F)c(CC#N)c3F)c2)c1,DPFDSAQVYQUFAY-UHFFFAOYSA-N
rxn:4:208080:226148,C[Si](C)(C)C#Cc1cccc(-c2nccc(C#N)c2F)c1,WFBSOMRINFXLCP-UHFFFAOYSA-N
rxn:4:211540:226148,C[Si](C)(C)C#Cc1cccc(-c2cn3cncc3cc2Cl)c1,GJMIYWRQKHDSKJ-UHFFFAOYSA-N
rxn:4:211725:227100,Cc1cc(C2CC2)cc(F)c1-c1c(C)ccc2nonc12,FTSXKJFPTMSJNO-UHFFFAOYSA-N
rxn:4:217619:226021,FC(F)(F)COc1ccc(Cl)cc1-c1cnc2[nH]nc(C3CC3)c2c1,HWUIDPRGNVGBEJ-UHFFFAOYSA-N
rxn:4:211531:226148,C[Si](C)(C)C#Cc1cccc(-c2cc(Cl)cc3cncn23)c1,IZUCVPZFJRRMHE-UHFFFAOYSA-N
rxn:4:188305:226336,COc1ccc(CC#N)c(-c2cc(C#N)c(C3CC3)cc2Cl)c1,VMOOFJBZSBREHI-UHFFFAOYSA-N
rxn:4:218432:223919,CN(C(=O)c1ccc(-c2cn(C)c3c(Cl)ncnc23)cc1Cl)C1CCCCC1,YDQRHTVPAYRLSG-UHFFFAOYSA-N
rxn:4:194297:228183,COCc1cc(-c2ccc3c(c2)CCC(C[N+](=O)[O-])=C3)ccc1Cl,RUDSRPIKCNAFBH-UHFFFAOYSA-N
rxn:4:194171:226340,N#Cc1cc(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)c(Cl)c(C2CC2)c1,UKQMTLFLLZHHTQ-UHFFFAOYSA-N
rxn:4:220564:223432,O=[N+]([O-])c1nc(-c2cccc3nn[nH]c23)n[nH]1,FLJGAHZJCCQRCK-UHFFFAOYSA-N
rxn:4:215473:225324,Cc1cc(C2(C(F)(F)F)N=N2)ncc1-c1cn(CCC(C)C)nc1C(F)(F)F,ANLGSVNHRPVGBY-UHFFFAOYSA-N
rxn:4:186028:228405,COC(=O)Cc1c(-c2cc(Cl)c(OC)cc2F)cc(Cl)cc1[N+](=O)[O-],PTARFXAVWLVWLV-UHFFFAOYSA-N
rxn:4:211912:223557,Cc1cc(-c2c(F)ccc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)cc2[nH]ncc12,BWDMWOSTWSCQAG-UHFFFAOYSA-N
rxn:4:177278:222770,CC(C)COc1cccc(-c2ccc(C(=O)NC3CCCC3)c(Cl)c2)c1Cl,WUZJLGRTCSLZNK-UHFFFAOYSA-N
rxn:4:210533:226448,Clc1ncc(-c2cccc3c2nc(Cl)n3C2CC2)cc1C1CCCC1,MXZFSLHYSUGBCL-UHFFFAOYSA-N
rxn:4:190832:223322,CCOC(=O)c1cnc2cc(C)c(-c3cc4cn[nH]c4cc3C)c(C)c2c1Cl,UIDFOSJMJOYBBU-UHFFFAOYSA-N
rxn:4:198490:223922,CN(C(=O)c1cc(-c2ccc3c(n2)OC(=O)C3)ccc1Cl)C1CCCCC1,UXOXIOSPMWSUGN-UHFFFAOYSA-N
rxn:4:211530:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1ccc2cn[nH]c2c1Cl,IDJKMTGCWOWDHK-UHFFFAOYSA-N
rxn:4:210033:227941,COCc1cc(C)cc(-c2cnc3c(C#N)cccc3c2Cl)c1,PGRJGXKEDLFVMK-UHFFFAOYSA-N
rxn:4:197405:223920,COc1cc2ccnc(Cl)c2cc1-c1ccc(C(=O)N(C)C2CCCCC2)cc1Cl,OWPDDKRGGNEJTB-UHFFFAOYSA-N
rxn:4:220564:225650,Cc1ccccc1-c1ncc(-c2n[nH]c([N+](=O)[O-])n2)cn1,LFZJSPJTHCELJS-UHFFFAOYSA-N
rxn:4:178824:228433,COc1ccc(Cl)c(F)c1-c1ccc(OC(C)=O)c(F)c1,KYTCQRIMYAMWOD-UHFFFAOYSA-N
rxn:4:211996:222872,COc1cc(C(=O)NC2CC2)ccc1-c1ccc2[nH]cc(C)c2n1,LVIVMMBVFSSGKD-UHFFFAOYSA-N
rxn:4:179608:229150,CC(C)Oc1c(F)cc(Cl)cc1-c1cnc(C#N)nc1,GLDUYUTWWWZINK-UHFFFAOYSA-N
rxn:1:45646:2395,Cc1ncc(C(=O)O)c(NCc2cn(Cc3cc4cc(I)ccc4nc3Cl)nn2)n1,ZJEXBOGEPKQXFF-UHFFFAOYSA-N
rxn:1:55865:6349,Nc1cc(Cl)c(C2CC2Cn2cc(C3(OC(=O)Cl)CCCC3)nn2)c(Cl)c1,IHTXLQIFWYGIHD-UHFFFAOYSA-N
rxn:1:42187:9154,Cc1nc(Cl)ncc1C#CCn1cc(C[n+]2ccn3cccc3c2C)nn1,SBIBXLZNMVQRDS-UHFFFAOYSA-N
rxn:1:62688:8285,CC1(c2cc(O)[nH]n2)CCN(C(=O)c2cn(-c3cc(I)cc(I)c3I)nn2)CC1,JCPFDLQMPADQHY-UHFFFAOYSA-N
rxn:1:59968:37182,COc1ccc(OC)c(-c2ccc(-c3cn(C4=C(Br)C(=O)OC4)nn3)nc2)c1,IWMPJALDDDNAKI-UHFFFAOYSA-N
rxn:1:43696:5562,Fc1cc(Br)c(C#CCn2cc(Cn3nc(Br)nc3Br)nn2)c(Br)c1,VZRWKRHUYPNAAN-UHFFFAOYSA-N
rxn:1:62649:18221,COc1cc(-c2cn(-c3cn[nH]c(=O)c3Br)nn2)ccc1-n1ncc(C2CC2)c1I,MPXBQPBATPWVLA-UHFFFAOYSA-N
rxn:1:62070:8701,C[C@@H](c1ccc(Br)cc1F)n1cc(C2NCC2(C)C)nn1,ZMSMCCZODFVDBD-CUVJYRNJSA-N
rxn:1:60104:32133,C[Si](C)(C)Oc1cc(Br)cc(-c2cn(-c3ncc[nH]3)nn2)c1,KOJPNVKJMDXYLD-UHFFFAOYSA-N
rxn:1:62688:35506,Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)NCc1cn(-c2cc(I)cc(I)c2I)nn1,IZIASLNNZYDPBE-UHFFFAOYSA-N
rxn:1:62035:24238,O=C(O)c1cccc(Cn2cc(-c3cc(Br)ccc3I)nn2)c1,OQYCTNWGCOQXBC-UHFFFAOYSA-N
rxn:1:56971:5153,CCC(Cc1cn(-c2cccc(C3CC3CBr)c2)nn1)c1ccccc1Cl,BHUVWAZNQCWBMD-UHFFFAOYSA-N
rxn:1:59968:2690,CC(F)(F)C1(c2cn(C3=C(Br)C(=O)OC3)nn2)CC1,FSKLNGSRIICSQK-UHFFFAOYSA-N
rxn:1:43044:24238,O=C(O)c1ccnc(C#CCn2cc(-c3cc(Br)ccc3I)nn2)c1F,NLYSXFJHUHQWPO-UHFFFAOYSA-N
rxn:1:64811:17748,N#Cc1c(Cl)ccc(N)c1N1CC(Cn2cc(-c3cc(I)c4c(c3)C3(CC3)C(=O)N4)nn2)CC1=O,KPMDDPHWFKMDEV-UHFFFAOYSA-N
rxn:1:60111:38102,Brc1cncc(-c2cn(I)nn2)c1,DAFHYDMXRUBVJW-UHFFFAOYSA-N
rxn:1:59847:19285,CC(c1ccc(O)cc1F)n1cc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)cn1,RPXJBXIUETZILJ-FXJFYJPLSA-N
rxn:1:62514:1674,O[C@H]1CCC[C@@H]1n1cc(-c2ccc(I)o2)nn1,FYLJWXUATSNPPI-IUCAKERBSA-N
rxn:1:41718:28100,O=C(O)CC(O)C(O)c1ccc(-c2cn(-c3cc(Br)ccc3I)nn2)cc1,AUAJQBIYUCTECH-UHFFFAOYSA-N
rxn:1:45185:5190,CCCC(Cc1cn(C2=C(Cl)C(=O)N(C(C)C)C2O)nn1)c1cc(Cl)ccc1Cl,AHIZIUKEIKQICR-UHFFFAOYSA-N
rxn:1:61806:2239,CC1(C)OB(c2ccc(Cn3cc(C(=O)C(N)C4CC4)nn3)cc2)OC1(C)C,ZNIQAGOKBWBUJS-UHFFFAOYSA-N
rxn:1:51826:22263,Clc1ccc(Br)cc1C1CC1CCn1cc(-c2oncc2C2CCC2)nn1,FNPPIXYKZVZMEV-UHFFFAOYSA-N
rxn:1:62649:22859,CCCc1cc(I)n(-c2cncc(-c3cn(-c4cn[nH]c(=O)c4Br)nn3)c2)n1,KXAMMDJSSBVPHI-UHFFFAOYSA-N
rxn:1:61582:27787,COc1ccc(Br)c(-n2cc(-c3ccc4ccc(C(=O)O)nc4c3)nn2)c1,HASBVVNGCNRGKH-UHFFFAOYSA-N
rxn:1:55715:23093,NC1(c2cn(CC3CC3c3cc(Cl)cc(Cl)c3O)nn2)CC2(CCC2)C1,JPSLBWXOSMPROV-UHFFFAOYSA-N
rxn:1:40755:23538,Nc1c(-c2cn(CC=Cc3cc(F)cc(C(=O)O)c3)nn2)oc2c(I)cncc12,GFRASYRZJVTFIX-UHFFFAOYSA-N
rxn:1:40941:31526,N#CCC1(Cn2cc(-c3cc(I)cc(I)c3)nn2)CC1,OPHKEFDYYYHHKY-UHFFFAOYSA-N
rxn:1:55453:22681,Cc1nn(-c2cncc(-c3cn(CC4CC4c4c(Cl)ccnc4Cl)nn3)c2)c(I)c1I,COZAAQWVDWCUDY-UHFFFAOYSA-N
rxn:1:62054:7807,O=C(c1nn[nH]c1Cl)n1cc(-c2cnc(Br)cn2)nn1,BEFHAJVBFJJDCR-UHFFFAOYSA-N
rxn:1:62688:2958,CC(C)(C)OC(=O)N1CCOCC1Cc1cn(-c2cc(I)cc(I)c2I)nn1,DKVAFDXCAREXBC-UHFFFAOYSA-N
rxn:1:59968:82,CC(F)(c1cn(C2=C(Br)C(=O)OC2)nn1)C1CCC1,JRLRUTNLNRRLRM-UHFFFAOYSA-N
rxn:1:57512:17162,COc1cc(-c2cn(CCCc3nc(Br)ccc3O)nn2)ccc1-n1nc(I)cc1C1CC1,LMIIFOSJEHCSKP-UHFFFAOYSA-N
rxn:1:47367:17969,COc1cc(-c2cn(CC(O)C(O)c3cc(Cl)cc(F)c3O)nn2)ccc1-n1nc(C2CC2)cc1Cl,PWAPDMUNTZSMBP-UHFFFAOYSA-N
rxn:1:45257:5190,CCCC(Cc1cn(C2=C(Cl)C(=O)N(CCOC)C2O)nn1)c1cc(Cl)ccc1Cl,KYNOYOIEOWERAW-UHFFFAOYSA-N
rxn:1:57738:3529,O=Cc1cc(I)cc(Cl)c1OCc1cn(CCCc2cc(Cl)cc(Cl)c2O)nn1,XHGKRJUCUROZCB-UHFFFAOYSA-N
rxn:1:53118:23629,CC(c1cn(CC2CCNC2)nn1)n1cc(I)cn1,WDNKZTXQGCAOHU-UHFFFAOYSA-N
rxn:1:59615:1551,CC1(C)OB(C(F)=C(Cn2cc(COc3ncccc3Cl)nn2)c2ccc(Br)cc2)OC1(C)C,DCUOIUWFLUSDKQ-UHFFFAOYSA-N
rxn:1:62688:23183,CNC(=O)[C@@H]1C[C@@H]1c1cn(-c2cc(I)cc(I)c2I)nn1,GFTKUXNKPLLTOD-JGVFFNPUSA-N
rxn:3:60338:39087:71785,O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc(C(F)(F)F)c(-n2cc(C3CC3)nn2)c1,UURQYYNJLLQYDK-XKQJLSEDSA-N
rxn:3:60638:6155:97673,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NCC(F)(F)c1ccc2occc2c1,RNFNSFYRXVNPSI-UHFFFAOYSA-N
rxn:3:60340:31163:124889,Cc1cc(C(=O)NC2CC2(C)c2ccccc2C)ccc1-n1cc(-c2nncn2C)nn1,JNQJGFLMGLWQKF-UHFFFAOYSA-N
rxn:3:50803:464:93756,Cc1ccccc1C(C)CNC(=O)c1ccc(-n2cc(-c3ncnc4c3ncn4C)nn2)cc1,JZYDNHCLEUPPKY-UHFFFAOYSA-N
rxn:3:59969:28369:77612,CCC1(c2cn([C@@H]3C[C@@]4(C(=O)Nc5cccc(OCC6CC(F)(F)C6)c5)C[C@@H]34)nn2)CCCCC1,ZZWZILXNWIRUFX-VRUMLPLGSA-N
rxn:3:60338:2666:133684,Cc1ncncc1-c1cn(-c2cc(C(=O)NCC(C)(C)c3ccccc3)ccc2C(F)(F)F)nn1,UTFOEWIXODIUIY-UHFFFAOYSA-N
rxn:3:60338:2758:83478,CC1(C)CC(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC(F)F)nn3)c2)Cc2ccccc21,JERILUKWDQBMEV-UHFFFAOYSA-N
rxn:3:59820:2946:140038,CCn1cncc1-c1cn(-c2cc(C(=O)NC3(Cc4ccco4)CC3)cc(C(F)(F)F)c2)nn1,CMFJPXXUJGWDQG-UHFFFAOYSA-N
rxn:3:50803:39087:140045,COCc1cccc(C2CC2CNC(=O)c2ccc(-n3cc(C4CC4)nn3)cc2)c1,MORZLKNEDWJJPK-UHFFFAOYSA-N
rxn:3:48101:1887:71253,O=C(COc1cccc(-n2cc(-c3cncc4nccn34)nn2)c1)NC1(C2(c3ccccc3)CC2)CC1,IPIMYKGTCDLXFX-UHFFFAOYSA-N
rxn:3:50803:8781:75082,C=CCc1cn(-c2ccc(C(=O)NCC(Cc3ccccc3)C3CC3)cc2)nn1,MGAXYEGNZMPUBJ-UHFFFAOYSA-N
rxn:3:48101:23111:71253,O=C(COc1cccc(-n2cc(C3(CC(F)F)CCC3)nn2)c1)NC1(C2(c3ccccc3)CC2)CC1,GRZWMMFFUZRGDE-UHFFFAOYSA-N
rxn:3:48101:2946:86795,CCn1cncc1-c1cn(-c2cccc(OCC(=O)NC(C)(Cc3ccccc3)C3CC3)c2)nn1,AEQZXALMOJABQQ-UHFFFAOYSA-N
rxn:3:60340:18720:128731,Cc1cc(C(=O)NC[C@H](C)c2ccccc2)ccc1-n1cc(-c2ncc(F)c(C)c2F)nn1,QOKKSUMTGWZINR-INIZCTEOSA-N
rxn:3:59820:2946:137947,CCn1cncc1-c1cn(-c2cc(C(=O)NC(C)(COC)Cc3ccccc3)cc(C(F)(F)F)c2)nn1,LMEUMMOVTGHCRB-UHFFFAOYSA-N
rxn:3:59820:11968:139376,COC(C)(CNC(=O)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1)C1CCCC1,OXYXXSVFWCYLSV-UHFFFAOYSA-N
rxn:3:40071:2946:86301,CCn1cncc1-c1cn(-c2cccc(C(=O)N[C@H](c3cc(C)c(C)o3)C3CCC3)c2)nn1,LWZHUXAHCNMEAJ-DEOSSOPVSA-N
rxn:3:59820:2946:112736,CCn1cncc1-c1cn(-c2cc(C(=O)NC3COCCC34CCC4)cc(C(F)(F)F)c2)nn1,KUCBOYOSQLAUBY-UHFFFAOYSA-N
rxn:3:59820:39087:82583,COc1ccc2c(c1)OC(CNC(=O)c1cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c1)C2,GLBFCUOWIKRYTF-UHFFFAOYSA-N
rxn:3:50803:6549:113452,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NCC3COc4cc5c(cc43)CCC5)cc2)nn1,OWKFZZOTNWDROB-UHFFFAOYSA-N
rxn:3:60338:32083:89219,C=C1CC(c2cn(-c3cc(C(=O)N[C@@H](C)C4CCOc5ccccc54)ccc3C(F)(F)F)nn2)C1,RNZWQIYBIXBYKN-UCFFOFKASA-N
rxn:3:50803:2758:139965,Cc1ccccc1C1(C2CC(NC(=O)c3ccc(-n4cc(CC(F)F)nn4)cc3)C2)COC1,CUAPJVKGRVFXMW-UHFFFAOYSA-N
rxn:3:60340:6355:75342,Cc1cc(-c2cn(-c3ccc(C(=O)NCC(C)(C)c4ccco4)cc3C)nn2)ncc1F,FLILDWUWVKPDTC-UHFFFAOYSA-N
rxn:3:60340:18720:92333,Cc1cc(C(=O)NC[C@@H](C)c2ccccc2)ccc1-n1cc(-c2ncc(F)c(C)c2F)nn1,QOKKSUMTGWZINR-MRXNPFEDSA-N
rxn:3:50803:3846:149203,CC1Cc2cc(-c3ccc(CNC(=O)c4ccc(-n5cc(C6CC(F)C6)nn5)cc4)cc3)ccc2O1,BONVBZWQNSFNEY-UHFFFAOYSA-N
rxn:3:50803:32416:86830,CCC(Cc1cc(C)c(OC)c2c1OCC2)NC(=O)c1ccc(-n2cc(C3CC(C)(C#N)C3)nn2)cc1,OEKIWNXPAZMSFQ-UHFFFAOYSA-N
rxn:3:49156:3254:122633,COCC(C(=O)NC1CC2CC1C2)n1cc(-c2ccc(C)c3ccccc23)nn1,JZJONQGCWGLVOX-UHFFFAOYSA-N
rxn:3:40071:23815:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(-n2cc(C(C)(C)n3ccnn3)nn2)c1,GJPHZKHTHIEQTO-UHFFFAOYSA-N
rxn:3:59823:39087:101542,COc1cccc2c(CCNC(=O)c3ccc(-n4cc(C5CC5)nn4)c(C(F)(F)F)c3)coc12,MACODGDCXRGTHD-UHFFFAOYSA-N
rxn:3:60396:6155:140625,Cn1nnc(-c2cn(-c3ccccc3C(F)(F)c3nc4cc(C(=O)NCc5cccc6c5CCC6)ccc4o3)nn2)n1,KRBCHNYPMZWZBV-UHFFFAOYSA-N
rxn:3:60338:39496:124620,COC[C@@]1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)C[C@@H]2CC[C@H]1C2,MNTFRXBBDMNQOF-FAAHWGDCSA-N
rxn:3:50803:6549:66707,CC(C)(C#N)Cc1cn(-c2ccc(C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C3CC3)cc2)nn1,FNLCWULPTVAHIK-UHFFFAOYSA-N
rxn:3:60338:31361:133437,COc1ccc2c(c1)CC(C)C2C(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(C#N)C3)nn2)c1,NHMIHRNLQHWPLO-UHFFFAOYSA-N
rxn:3:59820:23348:74449,CCC(C)c1cn(-c2cc(C(=O)NC(c3ccc4c(c3)COC4)C(C)CC)cc(C(F)(F)F)c2)nn1,MQWGTTCNGAICTJ-UHFFFAOYSA-N
rxn:3:60638:18720:90730,Cc1cc(-n2cc(-c3ncc(F)c(C)c3F)nn2)ccc1C(=O)NCC(C)(F)c1ccccc1,IYNGEZIFTIWVPN-UHFFFAOYSA-N
rxn:3:60638:6549:114560,Cc1cc(-n2cc(CC(C)(C)C#N)nn2)ccc1C(=O)NC(CC(C)(C)C)c1ccc2c(c1)OCCCO2,IEJLLHGBJUNCEO-UHFFFAOYSA-N
rxn:3:60340:18720:86829,Cc1cc(C(=O)NCC(C)c2ccccc2)ccc1-n1cc(-c2ncc(F)c(C)c2F)nn1,QOKKSUMTGWZINR-UHFFFAOYSA-N
rxn:3:60340:18720:90730,Cc1cc(C(=O)NCC(C)(F)c2ccccc2)ccc1-n1cc(-c2ncc(F)c(C)c2F)nn1,WRMHZMCBMWHAFU-UHFFFAOYSA-N
rxn:3:59820:39087:75379,COc1cc(C)c(C)cc1C1(CCNC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)CC1C,LMICEIKSLFBERO-UHFFFAOYSA-N
rxn:2:165941:151553,Cc1cc(NC2CCC(C)(C)c3ccc(-c4c[nH]nc4C)cc32)nc(C)c1C(F)(F)c1nnn[nH]1,MSASWCKQAQKXJM-UHFFFAOYSA-N
rxn:2:142362:104936,Cc1cc(NC2c3[nH]ncc3CCC2C)ccc1N1CCCc2ccccc21,BHTWRMNAABWZSC-UHFFFAOYSA-N
rxn:2:139906:155428,Cc1cc2[nH]ncc2cc1-c1ccc2c(c1)CCC(NC1CCCCn3c1n[nH]c3=O)C2,PQPMGRDYGSIEDO-UHFFFAOYSA-N
rxn:2:163052:88580,CCc1cc(OC)ccc1C(CC)Nc1cnn(-c2cncc(C3CC3)c2)c1C1CC1,XPVXNINLDLAYCQ-UHFFFAOYSA-N
rxn:2:133962:90245,Cc1ccc(C)c(C(Nc2[nH]nc(CC(C)C(C)(C)C)c2C)C(C)OC2CCC2)c1,LELSCCFGMOFVLV-UHFFFAOYSA-N
rxn:2:153842:162470,Cc1cc(=O)[nH]nc1-c1ccc(NC2c3c(n(C)c4ccccc34)CCC2Cn2ccnc2)cc1,CDRZSXDUJZNMFM-UHFFFAOYSA-N
rxn:2:134575:165386,CCc1c(C)nc(-c2cnccn2)nc1N1CCC(NC(C)c2cnc(C3CCCCC3)nc2C)CC1,OPXBQHPPAUWQHG-UHFFFAOYSA-N
rxn:2:145788:159536,Cc1oncc1-c1ccc(C2CCC(Nc3cnc4c(=O)[nH][nH]c(=O)c4n3)CC2)cc1,DZVAEPHTXVUIND-UHFFFAOYSA-N
rxn:2:163140:100669,CCCc1ccc(C2CCC(Nc3c(N=O)c(=O)[nH]c4nc(C)nn34)CC2)cc1,SSNJMGIKDZMGDP-UHFFFAOYSA-N
rxn:2:165900:148834,Cc1ccc(-c2nncn2C2CC2)cc1NC(C)c1cc2c(cn1)[nH]c1ccccc12,UCVMNTFVAHYRQD-UHFFFAOYSA-N
rxn:2:121000:127316,Cc1ccc(C)c(C(Nc2[nH]nc(C3CCCCCC3)c2C)C2CC2)c1,RWYULUAHMNLZMI-UHFFFAOYSA-N
rxn:2:153842:133171,Cc1cc(=O)[nH]nc1-c1ccc(NC(CC(C)(C)C)c2ncco2)cc1,FYVBBZIHVYQGJO-UHFFFAOYSA-N
rxn:2:136355:153019,Cc1cc2occ(C)c2c2c1C(Nc1cccc(-c3ccc(=O)[nH]n3)c1)C[C@H](C)C2,JOTDNKOBJXSDLV-CKAQCJTGSA-N
rxn:2:101950:164098,Cc1nc2cc(-c3ccc4c(c3)CCC(Nc3c(C)[nH]c5ncnn5c3=O)C4)ccc2o1,SRIVXPXODBLEAK-UHFFFAOYSA-N
rxn:2:136355:118558,Cc1cc2c(n1C(C)(C)C)CC(C)(C)CC2Nc1cccc(-c2ccc(=O)[nH]n2)c1,ITQSPWMUNSAUBW-UHFFFAOYSA-N
rxn:2:113387:150401,Cc1c(-c2cnc(C(C)Nc3cccc4c(=O)[nH]n(C)c34)cn2)ccc2[nH]ncc12,UHRJBSRVAXYLDB-UHFFFAOYSA-N
rxn:2:73189:169560,CCCc1nonc1NC(CCC(C)C)c1c[nH]c2c(CC)cccc12,CYOHGJIROLAGAD-UHFFFAOYSA-N
rxn:2:158417:169801,Cc1ccc2nccc(-c3ccc(C(C)Nc4cccc5[nH]c(=O)c(=O)[nH]c45)cc3C)c2c1,IOEUQVQEMGPZOJ-UHFFFAOYSA-N
rxn:2:149493:109244,CCc1c(-c2cccc3ccccc23)n[nH]c1NC(c1cn[nH]c1)C(C)C,SWKJCVXFVAVLHL-UHFFFAOYSA-N
rxn:2:139863:113272,Cc1c(C(C)C(C)C)n[nH]c1NC1CCC(C)CC12CCCCO2,IWRMISZBHFQGOK-UHFFFAOYSA-N
rxn:2:141847:80572,CC(C)Cc1ccc2c(c1)CCCCC2Nn1cnnn1,FAUSHBLGLPONBE-UHFFFAOYSA-N
rxn:2:136355:160027,Cc1[nH]nc2ccc(-c3ccnc(C(C)Nc4cccc(-c5ccc(=O)[nH]n5)c4)c3)cc12,GBAMWKLTOHPKSC-UHFFFAOYSA-N
rxn:2:122047:163646,Cc1ccoc1C(Nc1cccn(C2CC3(CCC3)C2)c1=O)c1c[nH]c2ccccc12,SDUAXKMDHMGNDB-UHFFFAOYSA-N
rxn:2:99274:81380,CCCc1cc(C)nc2c(NC(c3cn[nH]c3)C(C)(C)C)cccc12,XHTNQAVQBVBEFW-UHFFFAOYSA-N
rxn:2:156874:154739,CCOc1ccc(-c2nnnn2CC)cc1NC(C)c1ncc(-c2ccc3c(cnn3CC)c2)cn1,GRKRDWBIWWKOSK-UHFFFAOYSA-N
rxn:2:163140:171661,CCOc1ncccc1-c1ccc(C2CCC(Nc3c(N=O)c(=O)[nH]c4nc(C)nn34)CC2)cc1,RTNGIEKNAPIQBP-UHFFFAOYSA-N
rxn:2:68063:145796,CCCC(Nc1n[nH]c(=O)n1CC)n1nc2c3c(cccc31)C(=O)c1ccccc1-2,JSTZOQOGZRUPKW-UHFFFAOYSA-N
rxn:2:146262:149951,O=c1ccc(-c2ccc3c(c2)C(Nc2[nH][nH]c(=O)c2-c2cccc4ccccc24)CC3)n[nH]1,ABBJSZGAXOIKCT-UHFFFAOYSA-N
rxn:2:79824:108953,CCC(Nc1cccn(CC2(C)CCC2)c1=O)c1cccc(C(C)C)c1,IZNKUQMASMSNNM-UHFFFAOYSA-N
rxn:2:147486:100390,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CCC(c2nc3ccccc3[nH]2)C1,FGLRTLIHXGOYIQ-UHFFFAOYSA-N
rxn:2:153842:148334,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cccn3nc(C4CC4)nc23)C(C)C)cc1,FLPPRTRONQTTBG-UHFFFAOYSA-N
rxn:2:73951:136034,CCC(Nc1cn[nH]c(=O)c1)c1cccc(C)c1C,KOTDSJNUCRZOFX-UHFFFAOYSA-N
rxn:2:153842:160094,Cc1cc(=O)[nH]nc1-c1ccc(NC2Oc3c(ccc4ccccc34)C2=O)cc1,ZVYBPGUVJNVFDZ-UHFFFAOYSA-N
rxn:2:86497:155380,CCn1nnnc1-c1cccnc1NC(C)c1cc2c(cc1N1Cc3ccccc3C1)OCO2,KZCVITUSABUPCG-UHFFFAOYSA-N
rxn:2:135685:166054,CCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2cc(C)nc3ccccc23)cn1,QYRXFDGWTKMLPQ-UHFFFAOYSA-N
rxn:2:135685:160687,CCn1nnnc1-c1ncccc1NC(C)c1cccc2c1nc(-c1ccncc1)n2C,LAHKNEIDJLFUKN-UHFFFAOYSA-N
rxn:2:79824:124133,CC1(Cn2cccc(NC3CCCCCc4ccccc43)c2=O)CCC1,RGTNCIQSRAACKB-UHFFFAOYSA-N
rxn:2:92749:172034,CCc1cccc(C)c1-c1ccc(C(Nc2nnn[nH]2)C(C)C)cc1,WKEYFYCBKQENDX-UHFFFAOYSA-N
rxn:2:69594:153681,CC(C)c1ccc(NC(C)c2ccc3c(c2)nc(CCc2ccco2)n3C)c(=O)n1C1CC1,QUIBOERPZVMXJB-UHFFFAOYSA-N
rxn:2:86497:166757,CCn1nnnc1-c1cccnc1NC(C)c1cccc(-c2cc3ccccc3n2C)n1,PGXKIBZLIJWLOO-UHFFFAOYSA-N
rxn:2:73951:74026,CC(Nc1cn[nH]c(=O)c1)c1ccc2c(c1)CCC2(C)C,BFWALQLZFANFHY-UHFFFAOYSA-N
rxn:2:130925:171662,CCn1c2ccccc2c2cc(C(C)Nc3c(C)ccn4c(C(C)C)nnc34)ccc21,OKCBQORZHKVRSX-UHFFFAOYSA-N
rxn:2:112441:111140,CCCCc1nnc2c(NC(C)c3ccccc3[Si](C)(C)C)c(C)ccn12,KGOQFQYGXCHYSV-UHFFFAOYSA-N
rxn:2:153842:93834,Cc1cc(=O)[nH]nc1-c1ccc(NC2CC3(C)CCC2C3(C)C)cc1,AMHUHWJFTVHIQC-UHFFFAOYSA-N
rxn:2:116808:138025,Cc1cccc(C)c1C(Nc1cccn(CC2CCC2)c1=O)C(C)C,FFKOKNHJJQWQHM-UHFFFAOYSA-N
rxn:2:160626:125233,CCN1CCCC(Nc2ccc3c(c2)[nH]c(=O)n3C2CC2)c2ccccc21,FUXHBKJSACTKGG-UHFFFAOYSA-N
rxn:2:81212:170420,CCC(Nc1nnn[n-]1)c1cnc(N2CCCc3ccccc32)c(C)c1,SWYCZBIHWHYENF-UHFFFAOYSA-N
rxn:2:68063:172456,CCOc1c(C)cc(-c2ccc3c(c2)OCCC3Nc2n[nH]c(=O)n2CC)cc1C,WUZPXRQLYAMNFS-UHFFFAOYSA-N
rxn:2:146530:160027,Cc1[nH]nc2ccc(-c3ccnc(C(C)Nc4cc(=O)[nH]c(Cc5ccccc5)n4)c3)cc12,DBEJLYDYFDJANJ-UHFFFAOYSA-N
rxn:2:139209:160477,CCOc1ncc(-c2ccc(C(C)Nc3n[nH]c(=O)[nH]3)c(C)c2)cc1C,OXAJCAKNWDLVLU-UHFFFAOYSA-N
rxn:2:138340:114252,CCC(Nc1ccc(OC2CC(C)CCC2C(C)C)cn1)c1cn[nH]c1,ZHQYPERMRNAYPF-UHFFFAOYSA-N
rxn:2:95030:146029,COc1cc(C)c(-c2cnc(C(C)Nc3cccc4c(=O)[nH]ncc34)nc2)c(C)c1,DRTPEDMDZQPRRP-UHFFFAOYSA-N
rxn:2:115820:113325,Cc1cc(C(F)(F)c2nnn[nH]2)ncc1NC1c2cccc(C)c2CC1C,MCBUUQGCIFQLDX-UHFFFAOYSA-N
rxn:2:94719:80295,COc1cc(C)c(C(C)Nc2ccc(OCC3CC3)c3nonc23)cc1C,OMXUGGIAQXZNOU-UHFFFAOYSA-N
rxn:2:158417:152715,CCn1ncc(C)c1-c1cc2c(cc1OC)C(Nc1cccc3[nH]c(=O)c(=O)[nH]c13)CC2,CCJXVIXEIHPXJT-UHFFFAOYSA-N
rxn:2:153842:157967,COn1c(C)c(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c2c3nonc3ccc21,BXWHADJDMSSPDJ-UHFFFAOYSA-N
rxn:2:86497:112946,CCC(Nc1ncccc1-c1nnnn1CC)c1ccccc1OCC1CCCCC1,OUIDGQMTAKCVIN-UHFFFAOYSA-N
rxn:2:78807:160081,CC(C)Cn1cnnc1-c1c[nH]nc1NC(C)c1cn(C)c2nccc(C3CC3)c12,YKABNAZCSSSNDU-UHFFFAOYSA-N
rxn:2:138990:93763,Cc1ccccc1C(CNc1cnc(C(F)(F)c2nnn[nH]2)c(C)c1)C(C)C,ZLTCZMCQJYPCNS-UHFFFAOYSA-N
rxn:2:142135:81380,Cc1nn(Cc2ccc(NC(c3cn[nH]c3)C(C)(C)C)cc2)c(C)c1C,JNGWGFIRSVQZQY-UHFFFAOYSA-N
rxn:2:69489:66730,CCCC(C)c1n[nH]c(NC2c3ccccc3CC2C(C)C)c1CC,ROPMINQJXHQHCQ-UHFFFAOYSA-N
rxn:2:141524:109244,Cc1cc(NC(c2cn[nH]c2)C(C)C)c(C)c(C)c1C,DMRBKFXCZFAAGG-UHFFFAOYSA-N
rxn:3:60638:6155:85776,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NC[C@@H](C)c1ccc2ccccc2c1,KIJLRSKFNMYYJQ-QGZVFWFLSA-N
rxn:3:60338:32082:86569,Cc1cc2c(cc1C(CCNC(=O)c1ccc(C(F)(F)F)c(-n3cc(-c4cnn(C)n4)nn3)c1)C(C)C)OCCO2,PHXNKVMNXUUYKY-UHFFFAOYSA-N
rxn:3:40763:32416:110076,CC1(C#N)CC(c2cn(CC=Cc3ccc(F)cc3C(=O)NCC3(c4ccccc4)CC3)nn2)C1,MKXIWYKCQCINIJ-UHFFFAOYSA-N
rxn:3:50803:37265:90730,C=Cc1cc(C(F)(F)F)cnc1-c1cn(-c2ccc(C(=O)NCC(C)(F)c3ccccc3)cc2)nn1,XUWLTPYEUKRPLB-UHFFFAOYSA-N
rxn:3:49156:4287:110750,CCC(C)(C)C(Cc1ccc(C)cc1)NC(=O)C(COC)n1cc(-c2cc(F)cc(F)c2F)nn1,LTMBNLNTBADLPT-UHFFFAOYSA-N
rxn:3:50803:3122:82032,CC1(C)Cc2ccccc2C1CNC(=O)c1ccc(-n2cc(C3(C(F)F)CC3)nn2)cc1,SBFGRYGIQQWNKM-UHFFFAOYSA-N
rxn:3:48101:2946:86899,CCn1cncc1-c1cn(-c2cccc(OCC(=O)NC3(Cc4ccccc4OC)CC3)c2)nn1,KSJLETPTELYDMV-UHFFFAOYSA-N
rxn:3:50803:31499:85583,Cn1nc(-c2cn(-c3ccc(C(=O)NC4(C5Cc6ccccc6C5)CC4)cc3)nn2)cc1C(F)F,BGVBAWFAMSTCRS-UHFFFAOYSA-N
rxn:3:40071:23826:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(-n2cc(C3(n4ccnc4)CCC3)nn2)c1,SUZDHHZLPSMGLE-UHFFFAOYSA-N
rxn:3:60638:6155:137533,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NC[C@H](C)c1ccc2ccccc2c1,KIJLRSKFNMYYJQ-KRWDZBQOSA-N
rxn:3:59842:2946:86795,CCn1cncc1-c1cn([C@H]2C=CC[C@H](C(=O)NC(C)(Cc3ccccc3)C3CC3)C2)nn1,WZUHMMSVQXZQJF-GPPORYDESA-N
rxn:3:50803:2885:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccc(-n2cc(CCc3cccn3C)nn2)cc1,BKOPXBWNQFXFDL-UHFFFAOYSA-N
rxn:3:60638:6155:124889,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NC1CC1(C)c1ccccc1C,VJBQYIOXOQPARU-UHFFFAOYSA-N
rxn:3:40071:18516:157940,CCc1cn(C)nc1-c1cn(-c2cccc(C(=O)Nc3cc4c(C)cc(=O)oc4cc3C)c2)nn1,YRQDGFHASNNCRV-UHFFFAOYSA-N
rxn:3:40071:2946:90970,CCn1cncc1-c1cn(-c2cccc(C(=O)Nc3ccccc3C3CCCCC3)c2)nn1,NBBSFSGTYLFIFV-UHFFFAOYSA-N
rxn:3:60580:2946:86795,C=CC[C@@H](C(=O)NC(C)(Cc1ccccc1)C1CC1)n1cc(-c2cncn2CC)nn1,QQWXUADLUVFGID-XEGCMXMBSA-N
rxn:3:40071:7784:85795,CC(C)C(NC(=O)c1cccc(-n2cc(C3(C)CCCN3CC3CC3)nn2)c1)c1cccc(C2CC2)c1,VMKHHULGOKOHKP-UHFFFAOYSA-N
rxn:3:50803:709:80991,CC=Cc1cn(-c2ccc(C(=O)NCC3(c4ccccc4)CC4(COC4)C3)cc2)nn1,VJPRYOKJZGGKFB-UHFFFAOYSA-N
rxn:3:49156:9305:105173,COCC(C(=O)NC(C)(C)c1ccc(C)c(OC)c1)n1cc(-c2cc(F)ccc2F)nn1,ILJLWUQOKCJVRE-UHFFFAOYSA-N
rxn:3:50803:1255:96792,O=C(NCc1ccccc1C1CCOCC1)c1ccc(-n2cc(-c3c(F)c(F)cc(F)c3F)nn2)cc1,PKBCIMANGJAAFY-UHFFFAOYSA-N
rxn:3:52743:23186:101319,Cc1cc(C(C)CNC(=O)c2ccc(C3CC3CCn3cc([C@H]4C[C@H]4C#N)nn3)cc2C)c(C)o1,QNGWIJHVQZSOBX-NBTHUIIZSA-N
rxn:3:40071:3270:152345,Cc1cc(=O)oc2cc(ONC(=O)c3cccc(-n4cc(C(C)(C)C(C)(C)C)nn4)c3)ccc12,RKKQLPXAVFONEZ-UHFFFAOYSA-N
rxn:3:59820:808:113851,CCC(CNC(=O)c1cc(-n2cc(CCCF)nn2)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,VCPPDBBBCMXUHG-UHFFFAOYSA-N
rxn:3:50803:12104:80588,CCc1cn(-c2ccc(C(=O)NCCC3CCc4ccccc4C3)cc2)nn1,HIFZXUCVBVWMRC-UHFFFAOYSA-N
rxn:3:62819:9162:86559,Cc1ccc2c(C)[n+](Cc3cn(Cc4ccc(C(=O)NC5C(F)(F)C56CC6)cn4)nn3)ccn12,UOYWQFJSSXAJRR-UHFFFAOYSA-O
rxn:3:50803:4287:118365,O=C(NCC(c1ccccc1)C1CC1)c1ccc(-n2cc(-c3cc(F)cc(F)c3F)nn2)cc1,AEJJTQWAOUCSPI-UHFFFAOYSA-N
rxn:3:48101:2946:105136,CCn1cncc1-c1cn(-c2cccc(OCC(=O)NCC(C)c3c(C)cccc3C)c2)nn1,AVAHVWSPBGVSDD-UHFFFAOYSA-N
rxn:3:60338:6155:97390,CCC1(CC)CC(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c2cc(C)c(C)cc2O1,MNEXJMBGIPUMGR-UHFFFAOYSA-N
rxn:3:49508:5173:142033,CCC(Cc1cn(-c2cccc(C#CC(=O)NOC)c2)nn1)c1cc(C)ccc1C,XGWJCZCJIAXLAX-UHFFFAOYSA-N
rxn:3:59820:39087:75032,CC1(C)CC1(CCNC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2,WVRZHLQNGJWIEE-UHFFFAOYSA-N
rxn:3:60338:12099:128298,CCCc1cn(-c2cc(C(=O)N[C@H](c3cccc4c3OCO4)C3CCC3)ccc2C(F)(F)F)nn1,AFGVIHRBHQUEKP-QFIPXVFZSA-N
rxn:3:50803:2582:103260,CCC(CNC(=O)c1ccc(-n2cc(C3(CF)CC3)nn2)cc1)c1cc(C)c(OC)c(C)c1C,ZQZHIYWZTMKTMS-UHFFFAOYSA-N
rxn:3:60340:32416:80661,Cc1ccc(C)c(CC(C)(C)NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)c(C)c2)c1,QDMBWUUWOKCCED-UHFFFAOYSA-N
rxn:3:60338:39087:115301,CCOc1ccc(C)c2c1CCCCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3)nn2)c1,RSZNNFCTZDMYNJ-UHFFFAOYSA-N
rxn:3:59820:39087:98983,Cc1ccc(CC(CC(C)(C)C)NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)cc1,KKSFSVUXDBMVHX-UHFFFAOYSA-N
rxn:3:49517:2946:91016,CCn1cncc1-c1cn(-c2ccccc2C2C(C(=O)NCC3(C)Cc4ccccc43)C2(F)F)nn1,NIGIZRLLRFZWKZ-UHFFFAOYSA-N
rxn:4:210207:225504,CCCCn1cnc2cc(-c3cc(OC)c4c(Cl)[nH]nc4c3)ccc21,DGIOLYJNPSAUGX-UHFFFAOYSA-N
rxn:4:211349:225499,Fc1cc(C2CCCCC2)ccc1-c1coc2c(Cl)ncnc12,NRIKXCJBTFULNG-UHFFFAOYSA-N
rxn:4:211869:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cc3n(n2)CCOC3)c1F,ZEUCGBMKFASIHY-UHFFFAOYSA-N
rxn:4:178324:227511,CC(C)Oc1nccc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)c1Cl,XQPRLLGDXVQCLA-UHFFFAOYSA-N
rxn:4:210207:224652,COc1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)cc2n[nH]c(Cl)c12,IMDQFYHZIBDVSK-UHFFFAOYSA-N
rxn:4:210459:226602,Cc1cc(-c2cc(Cl)c(OC(C)C)cc2F)c2ccnc(C#N)c2c1Cl,ZALSDODIENAYMU-UHFFFAOYSA-N
rxn:4:218412:227571,CCOc1cc(F)c(-c2cn3ncnc3c(Cl)c2C)cc1Cl,YOFDSEKLRZBWCK-UHFFFAOYSA-N
rxn:4:217271:226043,COc1c(F)cc(Cl)c(-c2c(C#N)ccc3nccn23)c1[N+](=O)[O-],MNOXHCSMZQIUDD-UHFFFAOYSA-N
rxn:4:208451:226336,Cc1nc(Cl)c(-c2cc(C#N)c(C3CC3)cc2Cl)cc1[N+](=O)[O-],AUGOWKNXHBOTHN-UHFFFAOYSA-N
rxn:4:218144:224833,Fc1cc(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c2[nH]nnc2c1,ZJYPUJODTZPCPD-UHFFFAOYSA-N
rxn:4:197421:223049,COc1cc2c(Cl)nccc2cc1-c1ccc(C(=O)NC2CC2)cc1F,MZCSFTMLISSOBG-UHFFFAOYSA-N
rxn:4:208047:226148,C[Si](C)(C)C#Cc1cccc(-c2ccc(C#N)c(Cl)n2)c1,XLFOTWKUXGGHPX-UHFFFAOYSA-N
rxn:4:205644:223922,CN(C(=O)c1cc(-c2nccc(C3CCC3)c2C#N)ccc1Cl)C1CCCCC1,OUFLFMIXYFPCFH-UHFFFAOYSA-N
rxn:4:221891:228769,CCc1ncc(Cl)cc1-c1cnc(N=[N+]=[N-])c2[nH]ccc12,LHRHJMKCHJQQSA-UHFFFAOYSA-N
rxn:4:194171:227265,CCOCc1cc(F)cc(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)c1,YGAIZSPISDEHAI-UHFFFAOYSA-N
rxn:4:217255:226043,COc1c(F)cc(Cl)c(-c2ccn3c(C#N)cnc3c2)c1[N+](=O)[O-],RRUNOCNYALPIKE-UHFFFAOYSA-N
rxn:4:181631:226340,N#Cc1cc(-c2ccc(C3CC(=O)C3)c(F)c2)c(Cl)c(C2CC2)c1,ZORQCZZZAXTSOJ-UHFFFAOYSA-N
rxn:4:197405:223049,COc1cc2ccnc(Cl)c2cc1-c1ccc(C(=O)NC2CC2)cc1F,XSMZNYSAZUBTTB-UHFFFAOYSA-N
rxn:4:194171:225635,Cc1cc(C)n(-c2cccc(-c3ccc4c(c3)C(=O)C(=O)N4CC(F)(F)F)c2)n1,VFDUMPNRWWUNKM-UHFFFAOYSA-N
rxn:4:208089:226148,C[Si](C)(C)C#Cc1cccc(-c2cc(C#N)cc(F)n2)c1,GGAJHFKDBQUTKJ-UHFFFAOYSA-N
rxn:4:208320:222949,Cc1cc(-c2cc3[nH]ncc3cc2OC(F)(F)F)c(Cl)nc1C#N,QXWHQXWHWXCPFV-UHFFFAOYSA-N
rxn:4:176507:226340,N#Cc1cc(-c2ccc(CC(=O)C(F)(F)F)c(F)c2)c(Cl)c(C2CC2)c1,GLGSMXKPPXAARC-UHFFFAOYSA-N
rxn:4:193189:227118,Cc1c(-c2ccc(C3(C#N)CCOCC3)cc2)cc(Cl)cc1C1CC1,NEGSAPKYSJRSGJ-UHFFFAOYSA-N
rxn:4:208448:228280,COc1cc(-c2cc([N+](=O)[O-])c(Cl)nc2C)c(C)cc1Cl,UETMNZDHZCTHPJ-UHFFFAOYSA-N
rxn:4:194651:223366,Cc1cc(=O)n(Cc2ccc(-c3cc(Cl)c4cn[nH]c4c3)cc2)c2ccccc12,CNOWEZYJFAFYNB-UHFFFAOYSA-N
rxn:4:194964:227793,N#Cc1cc(Cl)cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c1F,IXBLICZAIJYPBJ-UHFFFAOYSA-N
rxn:4:208321:228143,CCCc1ncc(-c2c(C)cc(C#N)nc2Cl)cc1Cl,OTSDJUMERQWHHG-UHFFFAOYSA-N
rxn:4:179720:227101,Cc1cc(-c2cccc(OC3CCOC3=O)c2)c(Cl)cc1C1CC1,NPKRFPLXENPRPS-UHFFFAOYSA-N
rxn:4:192484:226337,CCC(C)c1ccnc(-c2cc(C3CC3)cc(C#N)c2Cl)c1F,YRMCWTCCMXDABA-UHFFFAOYSA-N
rxn:4:217221:227676,COc1c(F)c(-c2ccc([N+](=O)[O-])c3nonc23)cc(C)c1Cl,HANPPXCVKWXFAF-UHFFFAOYSA-N
rxn:4:220821:226148,C[Si](C)(C)C#Cc1cccc(-c2cnc3c(C#N)cnn3c2)c1,YSKPFLJLGNVQNU-UHFFFAOYSA-N
rxn:4:183545:227118,Cc1cc(OCCCCC#N)ccc1-c1cc(Cl)cc(C2CC2)c1C,VKUWXSYVVPLCJS-UHFFFAOYSA-N
rxn:4:181922:223432,C[Si](C)(C)c1c(F)c(F)c(-c2cccc3nn[nH]c23)c(F)c1F,KSPCZFZQVOTYDU-UHFFFAOYSA-N
rxn:4:208874:226871,Cc1nc(Cl)c([N+](=O)[O-])c(C)c1-c1ccc(Cl)cc1OC(F)(F)F,JNXQUZOLKNHFQT-UHFFFAOYSA-N
rxn:4:185770:223252,NOCCOc1ccc(-c2cc(F)c3c(c2)NCCO3)cc1Cl,IBLKDTZHQFDPKM-UHFFFAOYSA-N
rxn:4:179309:226340,CC(=O)c1ccc(Cl)c(-c2cc(C#N)cc(C3CC3)c2Cl)c1C(F)(F)F,OJRNUPCJIDDVAB-UHFFFAOYSA-N
rxn:4:208043:226148,C[Si](C)(C)C#Cc1cccc(-c2cncc(C#N)c2Cl)c1,YXXJOUAYUJIHGG-UHFFFAOYSA-N
rxn:2:80878:138214,COCCn1nnnc1-c1ncccc1NC1CCc2c(C(C)C)cccc21,UUCNCGPMXZJQIP-UHFFFAOYSA-N
rxn:2:133962:122639,Cc1cc(C)c(C(C)Nc2[nH]nc(CC(C)C(C)(C)C)c2C)c(C)c1,RLHOUUVTDXTXPT-UHFFFAOYSA-N
rxn:2:72417:169441,CCn1nnnc1-c1ccncc1NC(C)c1cccc(-c2c(C)cc(OC)cc2C)c1,TZWZTYFPGSANRB-UHFFFAOYSA-N
rxn:2:160626:155462,CC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1cc(-c2cnc3[nH]ccc3c2)ccn1,BLPITSKZPZMRNB-UHFFFAOYSA-N
rxn:2:146285:66192,COc1cc(C(F)(F)c2nnn[nH]2)cnc1NC1CCc2ccc3c(c21)CCC3,WAQLADHVWRYPHQ-UHFFFAOYSA-N
rxn:2:88844:145958,CCCn1[nH]c(=O)cc1NC(C)c1ncc(-c2ccc(OCC)c(C)c2)cn1,YHLXTHFFFZVFMH-UHFFFAOYSA-N
rxn:2:73189:149482,CCCc1nonc1NC(Cc1ccccc1)c1c[nH]c2ccc(OC)cc12,CXENKSWWFBEYDH-UHFFFAOYSA-N
rxn:2:66386:142427,Cc1cc(C(C)Nc2cnn3c2CC(F)(F)C3)ccc1-c1ccc2o[nH]c(=O)c2c1,NQHXZOCJIWVYKF-UHFFFAOYSA-N
rxn:2:73189:157613,CCCc1nonc1NC(CCC)c1ccc2c3c(cccc13)CC2,ZHFJWAQYFDLZBQ-UHFFFAOYSA-N
rxn:2:68337:144856,COc1ccc(-c2cnc(C(C)Nc3cc(=O)[nH]n3CC(C)C)nc2)cc1C,KXLKMJHAXYFZTH-UHFFFAOYSA-N
rxn:2:73189:159555,CCCc1nonc1NC(C)c1c[nH]c2c(OCc3ccccc3)cccc12,URWIUZKOZALQCI-UHFFFAOYSA-N
rxn:2:163724:155915,C=C=CC(Nc1cc(-c2nnnn2C2CC2)ccc1OC)c1cccc2ccccc12,PVMMMRLVWHZDTP-UHFFFAOYSA-N
rxn:2:148880:79435,Cc1ccc(C(C)C)cc1-c1cc(C)c(NC2c3cn[nH]c3CCC2C)nn1,SOMLJUDVXWVOFR-UHFFFAOYSA-N
rxn:2:76489:169359,Cn1nc(-c2ccc(=O)[nH]n2)cc1NC(c1ccc(-c2ccc3[nH]ccc3c2)cc1)c1cccnc1,AXKKKAWTJMOERH-UHFFFAOYSA-N
rxn:2:147486:172563,CCCC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)c1ccc(-c2ccnc3[nH]cc(C)c23)cc1,ZOUCNQKSPBCWQW-UHFFFAOYSA-N
rxn:2:81404:158919,COc1cc(C)cc2c(NC(C)c3nn(C)c4nc(C)ccc34)cnnc12,XHPSOXKLSTUIIT-UHFFFAOYSA-N
rxn:2:117324:91936,CCC(Nc1ccc(C)cc1C(C)(C)C)c1cc[nH]n1,VKFIQCMCXIKRFP-UHFFFAOYSA-N
rxn:2:165618:109244,Cc1cc(C)c(Cc2nc(NC(c3cn[nH]c3)C(C)C)[nH]c2C)c(C)c1,HOALIPHKGXFMTL-UHFFFAOYSA-N
rxn:2:105213:88145,CCc1cn[nH]c1CCNC1CC(C)Oc2c1cc(C)cc2C(C)(C)C,NVGNEGQUTCRAGL-UHFFFAOYSA-N
rxn:2:68063:170357,CCn1c(NC2CCC(c3ccc(-c4ccnc(C)c4C)cc3)CC2)n[nH]c1=O,YQNHHLZJJXNVJB-UHFFFAOYSA-N
rxn:2:91526:130131,CCCCn1nnnc1NC(CC)c1ccc2c(c1)N(CC)CC(C(C)C)O2,GZPFZNQAFXLHGC-UHFFFAOYSA-N
rxn:2:125488:145060,CCC(C)Cn1cccc(NC(C)c2cc(C)cc3c(C)cc(C)nc23)c1=O,ODNDIWGSOJNFFY-UHFFFAOYSA-N
rxn:2:68063:154206,CCn1c(NC(C)c2cc3cc(-c4ccc(OC)cc4)ccc3oc2=O)n[nH]c1=O,SHPRXCOPBSJSCG-UHFFFAOYSA-N
rxn:2:125960:151553,Cc1n[nH]cc1-c1ccc2c(c1)C(Nc1nccn3c(CC(C)C)nnc13)CCC2(C)C,WDHQDMZFFXTDHY-UHFFFAOYSA-N
rxn:2:138615:169848,CCCn1nnnc1NC(C)c1ccc(-c2cccc(C(C)(C)C)c2OC)c(C)c1,GRBFPYYGJIMPAH-UHFFFAOYSA-N
rxn:2:90697:81380,CC(C)c1c(-c2ccccc2)n[nH]c1NC(c1cn[nH]c1)C(C)(C)C,KHKPXRVRBIHFGC-UHFFFAOYSA-N
rxn:2:104509:98880,Cc1c(C(C)Nc2ccc(-c3nnnn3C(C)C)nc2)ccc2nccn12,GVBBUSJSEUTACA-UHFFFAOYSA-N
rxn:2:67319:171566,Cc1nn(-c2nnc[nH]2)c(C)c1NC1CCC(n2cc(-c3cc4cccc(C)c4[nH]3)cn2)CC1,DCUOUQBKYOFQDR-UHFFFAOYSA-N
rxn:2:83611:75223,Cc1ccc(C(C)C)cc1C1CCC(NCc2n[nH]c(=O)n2C2CC2)CC1,KTUKQKVPALIKPL-UHFFFAOYSA-N
rxn:2:91526:169258,CCCCn1nnnc1NC(C)c1ccc(C)c(-c2cccc3c2CCC3)c1,XYEDEGFZZGMWEE-UHFFFAOYSA-N
rxn:2:68063:172623,CCn1c(NC(C)c2c(OC)cccc2-c2cccc(OC3CC3)c2)n[nH]c1=O,LUJGACURBNDKOR-UHFFFAOYSA-N
rxn:2:133962:123709,Cc1c(CC(C)C(C)(C)C)n[nH]c1NC1CCc2ccc(N(C)C)cc21,IYGMMGCRGWTVRM-UHFFFAOYSA-N
rxn:2:68063:143429,CCC(Nc1n[nH]c(=O)n1CC)c1cnc(N(C)Cc2ccccc2)cc1C,VEOSRZNXOLATSU-UHFFFAOYSA-N
rxn:2:148549:120877,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(C)c1cnc2[nH]ccc2n1,VPBZGADDJNDLDS-UHFFFAOYSA-N
rxn:2:76489:150663,CCn1nccc1-c1ccc2c(c1)C(Nc1cc(-c3ccc(=O)[nH]n3)nn1C)c1ccccc1-2,LJPLXQFOHKJOMS-UHFFFAOYSA-N
rxn:2:89724:114252,CCc1cc(C)c(NC(CC)c2cn[nH]c2)cc1C,XXTLUHZOVIWQQS-UHFFFAOYSA-N
rxn:3:60338:2582:160876,CCC(C)[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(CF)CC3)nn2)c1)c1ccc(OC)c2ccccc12,LPHJNKHEBOWDHJ-MKAWVKDUSA-N
rxn:3:48101:2946:72135,CCn1cncc1-c1cn(-c2cccc(OCC(=O)NC(C)Cc3ccc4ccoc4c3)c2)nn1,HKZZLONQRPATGK-UHFFFAOYSA-N
rxn:3:60638:808:81773,Cc1cc(-n2cc(CCCF)nn2)ccc1C(=O)N[C@@H](C)C1(c2ccccc2)CC1,VSFCXKCMJXIFTM-SFHVURJKSA-N
rxn:3:40071:32416:66398,CC1(C#N)CC(c2cn(-c3cccc(C(=O)NC(C4C5CC6CC(C5)CC4C6)C4(C)CC4)c3)nn2)C1,GFHCAJCJISOGKX-UHFFFAOYSA-N
rxn:3:62819:38978:122633,O=C(NC1CC2CC1C2)c1ccc(Cn2cc(-c3cccc4c3CCC4)nn2)nc1,LGBLDJWYENGRGD-UHFFFAOYSA-N
rxn:3:50803:2758:138822,O=C(NCCc1occ2ccccc12)c1ccc(-n2cc(CC(F)F)nn2)cc1,KVYVLQZEDZCOKC-UHFFFAOYSA-N
rxn:3:50803:6361:112918,Cc1ccccc1C(F)(F)C(C)NC(=O)c1ccc(-n2cc(-c3nccn4c(C)nnc34)nn2)cc1,FJCYXDBCVKUEKS-UHFFFAOYSA-N
rxn:3:40071:23627:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(-n2cc(C(C)n3cc(C(F)F)cn3)nn2)c1,YNEIKYVRPDSIFH-UHFFFAOYSA-N
rxn:3:49508:9307:84864,CC(NC(=O)C#Cc1cccc(-n2cc(-c3cncc(F)c3)nn2)c1)C1(c2ccccc2)CC1,RWAXNBUMGLVKMZ-UHFFFAOYSA-N
rxn:3:40071:6743:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(-n2cc(Cn3cc(-c4ccncc4)cn3)nn2)c1,JWTCQBXHWQHESE-UHFFFAOYSA-N
rxn:3:48101:2946:132387,CCn1cncc1-c1cn(-c2cccc(OCC(=O)NC(C)Cc3ccc4occc4c3)c2)nn1,YYFFBPJNHJMOMM-UHFFFAOYSA-N
rxn:3:59820:39087:118122,Cc1ccc(C)c(C(C)(C)CONC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)c1,HYAYZFAZYUPPMF-UHFFFAOYSA-N
rxn:3:58338:39087:131980,Cc1ccccc1C1(CNC(=O)c2cc(F)c(CCCn3cc(C4CC4)nn3)c(F)c2)CC1,KPLRLETWDDUMFB-UHFFFAOYSA-N
rxn:3:59820:39496:123150,O=C(NC1(c2ccccc2)CCCCCC1)c1cc(-n2cc(C3CC4CC4C3)nn2)cc(C(F)(F)F)c1,LMETXOKMHLDPFJ-UHFFFAOYSA-N
rxn:3:59820:39087:139081,Cc1ccccc1CC(NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)C1CCCC(C)C1,DHLGCSVEBIAXKH-UHFFFAOYSA-N
rxn:3:43042:18720:92333,Cc1c(F)cnc(-c2cn(CC#Cc3cc(C(=O)NC[C@@H](C)c4ccccc4)c(F)cn3)nn2)c1F,WMOVICDBXAYCPM-MRXNPFEDSA-N
rxn:3:59820:39087:105224,COc1ccc(CC2(C)CC2NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)cc1,AZHICIBKBCCQHG-UHFFFAOYSA-N
rxn:3:60638:6155:95145,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NC[C@H]1[C@H](c2ccccc2)C1(C)C,MNLPFPUAEJHPFL-FPOVZHCZSA-N
rxn:3:59820:39087:106645,CCC(NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)C(OC1CCC1)C(C)(C)C,IQCQAJVBILYRJV-UHFFFAOYSA-N
rxn:3:40071:28122:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(-n2cc(-c3ccc4n3CCC4N(C)C)nn2)c1,ZZDPTDFNOGGEPR-UHFFFAOYSA-N
rxn:3:60338:39087:138473,Cc1ccccc1O[C@@H]1CCCC[C@H]1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3)nn2)c1,IIWFUVLLXXAHMN-HYBUGGRVSA-N
rxn:3:40071:9162:157940,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(-n2cc(C[n+]3ccn4c(C)ccc4c3C)nn2)c1,NSAHLKCCVZZLOG-UHFFFAOYSA-O
rxn:3:50803:24137:111493,CCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc1)CC2,ZLRHNASATPITQT-HJNYFJLDSA-N
rxn:3:60338:31769:139427,CC1(c2ccc3c(c2)CCO3)CC1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3=CCC(F)(F)CC3)nn2)c1,YNPSFLPYQORIFC-UHFFFAOYSA-N
rxn:3:50803:808:113219,O=C(NC1CC2CC1CC2c1ccccc1)c1ccc(-n2cc(CCCF)nn2)cc1,XQIAGSIGKQTNKA-UHFFFAOYSA-N
rxn:3:50436:2758:127758,Cc1cccc(C)c1C1(CNC(=O)c2ccc(C3C(Cn4cc(CC(F)F)nn4)C3(F)F)nc2)CC1,FVSKCJIXKLKUDC-UHFFFAOYSA-N
rxn:3:50803:3016:74481,Cc1cc(C)cc(C2(CNC(=O)c3ccc(-n4cc(-c5cn(C)nn5)nn4)cc3)CC2)c1,DWQBTEQTTHOWFK-UHFFFAOYSA-N
rxn:3:60338:6155:81841,COc1cc([C@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)C2CC2)cc2c1OCO2,HIDIMLICGZDTFW-HXUWFJFHSA-N
rxn:3:59818:927:86795,CC(C)(C#N)CCc1cn(-c2ccc(F)c(C(=O)NC(C)(Cc3ccccc3)C3CC3)c2)nn1,UGNVVXJDJYJRMP-UHFFFAOYSA-N
rxn:3:60340:12099:89998,CCCc1cn(-c2ccc(C(=O)NCC(F)(F)c3cccc(C)c3C)cc2C)nn1,VVXVFFRILSLYOJ-UHFFFAOYSA-N
rxn:3:50803:24137:72570,Cc1cc(C(C)NC(=O)c2ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc2)ccc1C1COC1,LKJFMMCNZJWUER-RREDXGFBSA-N
rxn:3:60638:6155:97597,Cc1cc(C)c(C#CCNC(=O)c2ccc(-n3cc(-c4nnn(C)n4)nn3)cc2C)c(C)c1,XLIMPUUBBAWFAS-UHFFFAOYSA-N
rxn:3:59818:5173:85433,CCC(Cc1cn(-c2ccc(F)c(C(=O)NC(F)(F)CC)c2)nn1)c1cc(C)ccc1C,SUFWALCVQZIYHV-UHFFFAOYSA-N
rxn:3:59820:2602:142033,CONC(=O)c1cc(-n2cc(CC3CCC(C)(C)C3)nn2)cc(C(F)(F)F)c1,FQBXBQACWPHZES-UHFFFAOYSA-N
rxn:3:50803:4287:115863,Cc1cccc(C2(CNC(=O)c3ccc(-n4cc(-c5cc(F)cc(F)c5F)nn4)cc3)CCC2)c1,SFJZVJQTMAIDLL-UHFFFAOYSA-N
rxn:3:60338:11684:91637,CCCCc1cn(-c2cc(C(=O)N[C@H]3C4CCC3c3cc(OC)ccc34)ccc2C(F)(F)F)nn1,BXEHKFXEZDVQCZ-IMQCZEGASA-N
rxn:3:43542:39533:88237,CCC1(c2cn(CC#Cc3ccc(C(=O)NOC4CC4)c(C(F)(F)F)c3)nn2)CC1,CNSJSDOEZNEJMR-UHFFFAOYSA-N
rxn:3:48101:7626:94425,CCC(CC)(Cc1cc(C)cc(C)c1)NC(=O)COc1cccc(-n2cc(-c3cc(C#N)ccc3F)nn2)c1,ZWXNHHAVEJMUSZ-UHFFFAOYSA-N
rxn:1:40038:18603,Cc1nn(Cc2cn(CCCB3OC(C)(C)C(C)(C)O3)nn2)cc1I,YEYVSOJNTFMEHN-UHFFFAOYSA-N
rxn:1:59110:18685,Oc1ccc(Br)nc1CCCCn1cc(Cn2cc(I)c(C3CC3)n2)nn1,IEAYURFFVRLXOZ-UHFFFAOYSA-N
rxn:1:55165:26736,Cc1cccc(C2CC2Cn2cc(C3CC(=O)N(c4ccc(I)c(F)n4)C3)nn2)c1Cl,FDLMUHAEAQXJLB-UHFFFAOYSA-N
rxn:1:62688:24359,CN1CCn2ncc(-c3cn(-c4cc(I)cc(I)c4I)nn3)c2C1=O,MAVYOXMHKDFMOE-UHFFFAOYSA-N
rxn:1:62381:22733,Clc1c(I)c(C2CC2)nn1-c1cncc(-c2cn([C@H]3CCOC3)nn2)c1,HSUULFRYVCVRCT-LBPRGKRZSA-N
rxn:1:45173:22337,COc1cnn(Cc2cn(-c3cc4cc(Br)ccc4oc3=O)nn2)c1Cl,YHZPCGANVJKJPC-UHFFFAOYSA-N
rxn:1:60332:1674,CCc1nc(-n2cc(-c3ccc(I)o3)nn2)n[nH]1,SSIMZQFVYCXXBG-UHFFFAOYSA-N
rxn:1:65438:26755,Nc1cc(Cl)c(N2CC(c3cn(Cc4ccc(I)c(Cl)c4)nn3)CC2=O)c(Cl)c1,GIHSSUOANVITET-UHFFFAOYSA-N
rxn:1:55283:23093,NC1(c2cn(CC3CC3c3c(O)cccc3Br)nn2)CC2(CCC2)C1,GEMGJUUVKOJARW-UHFFFAOYSA-N
rxn:1:65632:31198,COc1cc(Cl)ncc1-c1cn([C@@H]2CCc3c(Cl)cccc32)nn1,SZFLUNXRTSUMBK-OAHLLOKOSA-N
rxn:1:57743:23093,NC1(c2cn(CCCc3cc(Cl)cc(Br)c3O)nn2)CC2(CCC2)C1,SRLMVNZIFDOWRV-UHFFFAOYSA-N
rxn:1:62688:39260,COC(=O)C(N)(c1cn(-c2cc(I)cc(I)c2I)nn1)C(F)(F)F,WPPQUROFDJTWIF-UHFFFAOYSA-N
rxn:1:55715:12227,CCCC(C)(N)c1cn(CC2CC2c2cc(Cl)cc(Cl)c2O)nn1,DYYPLDTVKCKWBI-UHFFFAOYSA-N
rxn:1:62321:23783,Clc1ncc(-n2cc(C3(n4cc(Br)cn4)CCCC3)nn2)cc1Br,BENQIYMWZUEITI-UHFFFAOYSA-N
rxn:1:49163:6165,OCC(Cc1cn(-c2cc(CCl)cnc2Cl)nn1)C1CC1,MFEDHCRKBFCKNC-UHFFFAOYSA-N
rxn:1:65013:27787,O=C(O)c1ccc2ccc(-c3cn(-c4cccc(I)c4)nn3)cc2n1,MTWZAPQLUINWGM-UHFFFAOYSA-N
rxn:1:42654:27787,O=C(O)c1ccc2ccc(-c3cn(-c4ccccc4CBr)nn3)cc2n1,KICRWEBTISZTSD-UHFFFAOYSA-N
rxn:1:60111:32189,O=C(c1cn(I)nn1)N1CCC(O)CC1,NNBJZGOAHZZZHR-UHFFFAOYSA-N
rxn:1:59878:23649,CC(=O)c1cc(-c2cn(Cc3c(Br)cccc3Br)nn2)ccn1,YWYXZASUZWKNCP-UHFFFAOYSA-N
rxn:1:58391:23620,CC(CCI)c1cn(CCCc2cc(Cl)cc(C(=O)O)c2N)nn1,NXBQJKQRGGMCOL-UHFFFAOYSA-N
rxn:1:62374:5152,CCCC(Cc1cn([C@H](C)c2ccccc2Br)nn1)c1ccccc1Br,GBCUJSFIZHTTEN-AAFJCEBUSA-N
rxn:1:53302:1554,O=c1c(Br)cc(Cl)nn1Cc1cn(-c2cccc(C3CC3CCCl)c2)nn1,XOCNDUDVYNVGRA-UHFFFAOYSA-N
rxn:1:59968:23110,O=C1OCC(n2cc(C3(CCF)CCC3)nn2)=C1Br,CUDRYNPAYCAXTH-UHFFFAOYSA-N
rxn:1:60332:17757,CCc1nc(-n2cc(-c3cc(Br)c4c(c3)C(C3CCC3)C(=O)N4)nn2)n[nH]1,UXNXRQPKCODHCX-UHFFFAOYSA-N
rxn:1:60111:31611,COc1ncc(-c2cn(I)nn2)c(N)n1,MIKFIOGZRVEGRG-UHFFFAOYSA-N
rxn:1:62688:3136,O=[N+]([O-])c1c[nH]nc1-c1cn(-c2cc(I)cc(I)c2I)nn1,VIUQTQUIISKRSH-UHFFFAOYSA-N
rxn:1:62688:39731,CCC(C)C1CCCCC1(OC(C)=O)c1cn(-c2cc(I)cc(I)c2I)nn1,TZZMCTYBSVNTSX-UHFFFAOYSA-N
rxn:1:43700:23732,Cc1cc(Br)cc(C)c1C#CCn1cc([C@H]2C[C@@H](n3ccnn3)C2)nn1,FRNGOKUNVBIRAW-WOVMCDHWSA-N
rxn:1:59879:2124,Cc1cc(Cl)cc(Br)c1-n1cc(C(CN)C(C)C)nn1,CCGCUILSFZQYSQ-UHFFFAOYSA-N
rxn:1:62688:18566,OCCn1cc(C2CC2)c(-c2cn(-c3cc(I)cc(I)c3I)nn2)n1,HSGDNGRMDIVKNZ-UHFFFAOYSA-N
rxn:1:41915:7771,Brc1cccc2c(-c3cn(CC#Cc4nc[nH]n4)nn3)c[nH]c12,RKTYVEQMMIXIPR-UHFFFAOYSA-N
rxn:1:62688:31650,CC1(C)O[C@H](CO)[C@H](c2cn(-c3cc(I)cc(I)c3I)nn2)O1,GUTJUVOKYLPHSI-YPMHNXCESA-N
rxn:1:62386:18217,CC(C)c1cnn(-c2ccc(-c3cn(CCC(=O)Cl)nn3)cc2)c1I,SMSRJSOYZWPQAC-UHFFFAOYSA-N
rxn:1:45142:24238,O=C(O)COc1ccc(-n2cc(-c3cc(Br)ccc3I)nn2)cc1,VIGADZNWBSSLPC-UHFFFAOYSA-N
rxn:1:63084:5591,C[C@@H](c1ccccc1Br)n1cc(C2(Oc3ccc(I)cc3)CCCCC2)nn1,GPOWSNYTWOBDFM-INIZCTEOSA-N
rxn:1:45267:23749,Fc1cc(Br)c(C#CCCn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c(Br)c1,ZPPJDKLXJAAOBQ-JNSHFYNHSA-N
rxn:1:39929:18659,Cc1n[nH]c(N)c1C=CCn1cc(Cn2cc(I)c(C(C)C)n2)nn1,INOAJUSANSDYML-UHFFFAOYSA-N
rxn:1:59014:18629,CCc1nn(Cc2cn(CCCCc3cnc(Cl)nc3Cl)nn2)cc1I,NFGQRQNXBVKURI-UHFFFAOYSA-N
rxn:1:60111:31884,COCC(=O)c1cn(I)nn1,GEWHYRMZPVLGDW-UHFFFAOYSA-N
rxn:5:180023:225813:223456,Cc1c(-c2cc(Cc3ccccc3)cc(-c3ccc(=O)[nH]n3)c2)cc(F)c(OC(C)C)c1F,AXSVHMVFTKBJBV-UHFFFAOYSA-N
rxn:5:198230:226081:223324,COc1ccc2c(-c3cnc(-c4cc(C)c5cn[nH]c5c4)cc3C)cccc2c1,BUCCYAZRFABLGP-UHFFFAOYSA-N
rxn:5:194934:228597:227283,C#Cc1nc(-c2cc(C#N)nc(C3CC3)c2)ccc1-c1c(C)cccc1C#N,CLLJQCNQGODCRA-UHFFFAOYSA-N
rxn:5:196190:226742:223456,N#Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-n2cccc2)c(C(F)(F)F)c1,HDHUOPHLDLMINJ-UHFFFAOYSA-N
rxn:5:191802:227060:223456,Cc1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C=C[N+](=O)[O-])cc1OC(C)C,JQQCOQVYOHYNHJ-UHFFFAOYSA-N
rxn:5:178712:223324:223336,C#CCc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccc2[nH]ccc2c1F,NJXIRCWUDAPAKQ-UHFFFAOYSA-N
rxn:5:199086:223380:227077,CCC(C)c1ccc(-c2ccc3c(-c4ccc5oc(=O)[nH]c5c4)cc(C)nc3c2)c(F)c1,KZKRULPAQTVYMW-UHFFFAOYSA-N
rxn:5:195799:226693:223456,O=c1ccc(-c2nccc(C3CC3)c2-c2ccc(-c3ccoc3)nc2F)n[nH]1,CBVXGROBTVXVBG-UHFFFAOYSA-N
rxn:5:182638:225582:223456,O=c1ccc(-c2cc(-c3cncc(Oc4ccccc4)c3)c3occc3c2)n[nH]1,FFPVRYITCAIKEH-UHFFFAOYSA-N
rxn:5:180232:223456:227207,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cccc2c1OCCC2=O,ZEZSDZURAKOGIS-UHFFFAOYSA-N
rxn:5:181737:228028:223456,Cn1cc2c(-c3ccc(-c4cccc(-c5ccc(=O)[nH]n5)c4)cc3)cccc2n1,ZVNAPKITERIVLW-UHFFFAOYSA-N
rxn:5:198621:226074:226077,COc1ccc2ccccc2c1-c1ccnc2c(-c3cccc4c(C#N)cccc34)cccc12,JKZWOFAYURTHJM-UHFFFAOYSA-N
rxn:5:198669:228579:223456,Cc1ccc(C#N)c(-c2cc(-c3ccc(=O)[nH]n3)cc3ncccc23)c1,VIMGFJTVBIQOAJ-UHFFFAOYSA-N
rxn:5:198669:228512:223456,CC#Cc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc3ncccc23)c1,BYJRKURDZVYMIC-UHFFFAOYSA-N
rxn:5:180880:226442:223456,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(-c3ccco3)nc2C)c1,QNZPCYMLZKHIER-UHFFFAOYSA-N
rxn:5:195525:228778:223324,CCc1cc(-c2cc(C)c3cn[nH]c3c2)ncc1-c1cccc(OC)c1F,WFVHXMNRWGMGNQ-UHFFFAOYSA-N
rxn:5:180232:223456:229066,CCc1ncncc1-c1ccc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)cc1C,GDNAKSPTDCTPAM-UHFFFAOYSA-N
rxn:5:182892:223456:223438,O=c1ccc(-c2ccc3c(c2)CCC3c2cn[nH]c2C(F)(F)F)n[nH]1,JFTHTNRTGQOEAL-UHFFFAOYSA-N
rxn:5:199128:223068:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc4[nH]c(C(F)(F)F)cc4c3)c2n1,MWXIFMKQAMLTAS-UHFFFAOYSA-N
rxn:5:199128:223000:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(C4CCCNC4)c(F)c3)c2n1,LCLJKDNULHWIJT-UHFFFAOYSA-N
rxn:5:199128:227980:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(C4CC4)cc3F)c2n1,AHIGABTUEVFKDH-UHFFFAOYSA-N
rxn:5:194934:228132:228772,C#Cc1nc(-c2ccnc(F)c2CC)ccc1-c1cccc(CC#N)c1F,COSQIGKBIUCRHU-UHFFFAOYSA-N
rxn:5:199098:226215:223456,CO/N=C1\CCc2cc(-c3ccc4c(-c5ccc(=O)[nH]n5)ccnc4c3C)ccc21,DUMJTGXQOINBQB-XAYXJRQQSA-N
rxn:5:180232:223456:227278,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccc(C2(C#N)CC2)nc1,GERBGBFXUYAXOP-UHFFFAOYSA-N
rxn:5:178616:223456:227831,CCc1c(C)cc(-c2oc(C(=O)OC)cc2-c2ccc(=O)[nH]n2)cc1C,PDIFFEDRAFZBQI-UHFFFAOYSA-N
rxn:5:188875:223456:227985,CON(C)C(=O)c1cc(-c2ccc(F)c(C(C)C)c2)cc(-c2ccc(=O)[nH]n2)c1,ROLATBGCJXFAPI-UHFFFAOYSA-N
rxn:5:199098:226212:223456,CON=C1CCc2cc(-c3ccc4c(-c5ccc(=O)[nH]n5)ccnc4c3C)ccc21,DUMJTGXQOINBQB-UHFFFAOYSA-N
rxn:5:181281:223456:225636,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccnc(N2CCC(C)CC2)c1,DGQGISXLJJPBNV-UHFFFAOYSA-N
rxn:5:194934:223315:226331,C#Cc1nc(-c2ccc(C3(C#N)CC3)cc2F)ccc1-c1c(C)ccc2[nH]ncc12,WLAYKZOUENHMTR-UHFFFAOYSA-N
rxn:5:194934:228989:227283,C#Cc1nc(-c2cc(C#N)nc(C3CC3)c2)ccc1-c1c(C)cccc1C,WRIDPFCJVBQCJM-UHFFFAOYSA-N
rxn:5:196337:223456:227183,CN1Cc2cc(-c3ccc(-c4ccnc(-c5ccc(=O)[nH]n5)c4)cc3)ccc2C1=O,JTYRTSMTIDNAHY-UHFFFAOYSA-N
rxn:5:196333:223456:225704,CCn1c(C)nc2cc(-c3cccc(-c4ccc(-c5ccc(=O)[nH]n5)nc4)c3)c(F)cc21,FVMJYXSLRMVWAR-UHFFFAOYSA-N
rxn:5:194934:227828:229062,C#Cc1nc(-c2ccc(C#N)n2C)ccc1-c1cccc(C2CC2)c1C,ZFZDHXGZOIBOFY-UHFFFAOYSA-N
rxn:5:195525:227988:223375,CCc1cc(-c2cc(F)cc3[nH]ncc23)ncc1-c1cccc(C2CC2)c1F,FBRBZGBKUXNIFN-UHFFFAOYSA-N
rxn:5:181429:223456:227861,O=c1ccc(-c2cc(-c3cnc4c(c3)CCCC4)cc(C3CC3)c2)n[nH]1,APBMEPLDDWWFEB-UHFFFAOYSA-N
rxn:5:182898:223456:225636,CC1CCN(c2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CCC4)ccn2)CC1,LXUYVGMKLDJCRL-UHFFFAOYSA-N
rxn:5:195305:223461:226710,COc1ccc(-c2cn[nH]c2C)nc1-c1ccc(F)c([Si](C)(C)C)c1F,BBTMKAYLUFABSA-UHFFFAOYSA-N
rxn:5:180876:223369:226973,C#Cc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1ccc2c(c1)C(C)(C)CO2,WMHYNAQAXWDKOV-UHFFFAOYSA-N
rxn:5:196356:223456:223325,Cc1n[nH]c2cccc(-c3ccc(-c4cc(-c5ccc(=O)[nH]n5)ccn4)cc3)c12,ZRUYUHNTNRXUMV-UHFFFAOYSA-N
rxn:5:199272:227700:223324,COc1ccc([N+](=O)[O-])c(-c2cc(C)cc3c(-c4cc(C)c5cn[nH]c5c4)cc(C)nc23)c1,BQFGHCAJLYAZCO-UHFFFAOYSA-N
rxn:5:199128:226382:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3cnc(C4CCCCC4)nc3)c2n1,XDPHSZJPWIVXOS-UHFFFAOYSA-N
rxn:1:43689:12177,CC1(C(F)F)CC(c2cn(CC#Cc3nc(Br)ccc3O)nn2)C1,NVGHYQVFVHLBAE-UHFFFAOYSA-N
rxn:1:55715:18603,Cc1nn(Cc2cn(CC3CC3c3cc(Cl)cc(Cl)c3O)nn2)cc1I,AHMKMXZFSYDDCW-UHFFFAOYSA-N
rxn:1:42053:19093,Cc1n[nH]c(N)c1C#CCn1cc(-c2ccnn2Cc2cccc(I)c2)nn1,ISIUZMIUKJOHRK-UHFFFAOYSA-N
rxn:1:47710:26515,Nc1cc(Cl)c(N2CC(c3cn(-c4nccc5c(I)c[nH]c45)nn3)CC2=O)cc1Cl,ZPYVIDMDYFMPEK-UHFFFAOYSA-N
rxn:1:61813:29080,CC1(C)OB(C(F)=Cc2cn(Cc3cn(-c4ncc(Br)cc4Cl)nn3)nc2-c2ccccn2)OC1(C)C,XFLRYBYPVVZELB-UHFFFAOYSA-N
rxn:1:53562:28688,OCCCC(F)(F)c1cn(Cc2ccc(Br)cc2I)nn1,INSNYDBMPDKQCD-UHFFFAOYSA-N
rxn:1:42053:5800,Cc1n[nH]c(N)c1C#CCn1cc(C2(OCc3cccc(I)c3)CCCC2)nn1,VCXQTZIZGHDBHB-UHFFFAOYSA-N
rxn:1:65438:3001,Fc1cc(-c2cn(Cc3ccc(I)c(Cl)c3)nn2)c(Cl)nc1Cl,HCOQBMOCYNKRNM-UHFFFAOYSA-N
rxn:1:60111:3128,Cn1ncc([N+](=O)[O-])c1-c1cn(I)nn1,LOGSCRVYLQFLJN-UHFFFAOYSA-N
rxn:1:61587:5290,CCCc1nnnn1Cc1cn(C(CBr)C2CCCC2)nn1,SCDYQLZCBROPLO-UHFFFAOYSA-N
rxn:1:40717:18240,Nc1ncnc2[nH]nc(C=CCn3cc(Cn4ncc(C5CC5)c4I)nn3)c12,DAHPKRCMRJNAHR-UHFFFAOYSA-N
rxn:1:59968:32180,NC1(c2cn(C3=C(Br)C(=O)OC3)nn2)CCc2cc(Br)ccc21,HOCLTUHVJKJXCC-UHFFFAOYSA-N
rxn:1:42187:28205,Cc1nc(Cl)ncc1C#CCn1cc(Cn2ccc3cccc(C=O)c32)nn1,DYFRNKYOIIZVGE-UHFFFAOYSA-N
rxn:1:44511:34829,CC(NC(=O)c1ccc(I)c(I)c1)c1cn(CC(O)CCl)nn1,YXYRQUBDCFGYCS-UHFFFAOYSA-N
rxn:1:62688:6248,C[C@H]1CNCCN1c1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)ncn1,NYZLTCTZVXZAAL-JTQLQIEISA-N
rxn:1:41162:23620,CC(CCI)c1cn(CC=Cc2cc(F)cc(C(=O)O)c2N)nn1,ZPRBHSQHLINVNH-UHFFFAOYSA-N
rxn:1:59847:8537,OCc1ccc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)nc1,BCYQDYFWFIMSDX-IUODEOHRSA-N
rxn:1:50277:23093,NC1(c2cn(CC3C(c4cc(Br)cc(F)c4O)C3(F)F)nn2)CC2(CCC2)C1,KCDXUVLQNHEBOA-UHFFFAOYSA-N
rxn:1:45437:6611,O=c1oc2c(Cl)c(O)c(Cl)cc2cc1-n1cc(Cn2ccn3ncc(CCl)c23)nn1,RMUBXDZQCXVKMW-UHFFFAOYSA-N
rxn:1:40685:37912,Cn1nc(Br)c(-c2cn(C3(C(F)F)CC3)nn2)n1,MUWUBSMJGVXLRF-UHFFFAOYSA-N
rxn:1:42310:27741,CC1(C)OB(c2cnc(-c3cn(CC#Cc4ncc(Cl)cc4F)nn3)nc2)OC1(C)C,HKTRVSYLCKWEDS-UHFFFAOYSA-N
rxn:1:45422:2980,Oc1ccc(C=CCCn2cc(-c3ccc(Br)c(Br)c3)nn2)nn1,VNLCYUZSSIYHRZ-UHFFFAOYSA-N
rxn:1:52083:24175,Clc1ncc(Br)cc1C1CC1CCn1cc([C@@H]2CNC[C@@H]2C2CC2)nn1,ADMUAPRHXOWHTL-TVGUXLQWSA-N
rxn:1:58905:22267,Brc1cccc(Br)c1CCCCn1cc(-c2oncc2C2CCCC2)nn1,MJWGIRGDSZJPBO-UHFFFAOYSA-N
rxn:1:62688:39106,Ic1cc(I)c(I)c(-n2cc(-c3cn[nH]c3)nn2)c1,ZKPCCHCLVNIFDV-UHFFFAOYSA-N
rxn:1:62380:26999,C[C@@H](c1ccccc1Br)n1cc(C2CC(=O)N(c3ncnc(Cl)c3Cl)C2)nn1,RHGHABXTOCKNMC-VUWPPUDQSA-N
rxn:1:60111:2507,CC1CCCC(C=O)(Cc2cn(I)nn2)C1,YPRBOGHMSBAFSZ-UHFFFAOYSA-N
rxn:1:61675:19435,C[C@H](c1ccccc1Cl)n1cc(-c2cnn(Cc3c(O)cccc3Cl)c2)nn1,KSSVUDIHLPLUKQ-CYBMUJFWSA-N
rxn:1:62054:5997,O=C(c1nn[nH]c1Cl)n1cc(Cn2ccc(I)n2)nn1,VVVNROPYNVXFAY-UHFFFAOYSA-N
rxn:1:48177:3529,O=Cc1cc(I)cc(Cl)c1OCc1cn(CC(O)C(O)c2cc(Br)ccc2Cl)nn1,COBFURLHJFPSJF-UHFFFAOYSA-N
rxn:1:49734:5290,CCCc1nnnn1Cc1cn(CC2C(c3cc(Br)ccc3C)C2(F)F)nn1,SQLJJKVYNJCOOY-UHFFFAOYSA-N
rxn:1:64357:5580,CC(C)(Oc1cccc(I)c1)c1cn(CC2CC(=O)N(c3c(Cl)cncc3I)C2)nn1,JGLGUHFBHGPHSE-UHFFFAOYSA-N
rxn:1:42053:37929,Cc1n[nH]c(N)c1C#CCn1cc(CN(C)c2ccccc2I)nn1,DIULLTGNOICFTR-UHFFFAOYSA-N
rxn:4:183127:227323,CCC(C)c1cc(-c2ccc3c(c2)C(=O)C(F)=CCC3)cnc1Cl,LWEFCEWMAIVOGV-UHFFFAOYSA-N
rxn:4:195164:224648,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cc(F)c([N+](=O)[O-])c(Cl)c2)c(Cl)c1,CKVPYZBAEWGTKH-UHFFFAOYSA-N
rxn:4:210381:223047,COc1ncnc2cc(-c3cc(F)cc(C(=O)NC4CC4)c3)c(Cl)cc12,WZBDJHDZGOFNMC-UHFFFAOYSA-N
rxn:4:220853:223921,CN(C(=O)c1ccc(-c2cc(C(F)F)c3nnnn3c2)c(Cl)c1)c1ccccc1,VXSCGQUBOQUTAS-UHFFFAOYSA-N
rxn:4:183613:229119,Cc1cncc(-c2c(C)cc(OCCCCC#N)cc2C)c1Cl,NCXAUPOWYKZXPN-UHFFFAOYSA-N
rxn:4:210096:222589,N#Cc1nccc2c(F)c(-c3ccc(OCCN4CCC(O)CC4)c(Cl)c3)ccc12,DJZFWNGBLCASQD-UHFFFAOYSA-N
rxn:4:178756:226340,N#Cc1cc(-c2cc(C(=O)C(F)(F)F)ccc2Cl)c(Cl)c(C2CC2)c1,UQYDQZSQPZRIBE-UHFFFAOYSA-N
rxn:4:216602:224652,Cc1c(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)nnn1C1CC1,SCXULYUMZYHEOK-UHFFFAOYSA-N
rxn:4:197513:227802,CCN1C(=O)C(=O)c2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc21,LXWLNQHLBQEPQV-UHFFFAOYSA-N
rxn:4:192542:226326,Cc1cc(C2(C#N)CC2)ccc1-c1cccc(C2(C#N)CC2)c1F,RKYGBFHDLDVVCQ-UHFFFAOYSA-N
rxn:4:220686:222463,Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(CNc2cccc3ccccc23)cc1,ATRSPDQYZGKQCL-UHFFFAOYSA-N
rxn:4:208320:226134,Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)c(Cl)nc1C#N,KHYKNBDPKADGOM-UHFFFAOYSA-N
rxn:4:214122:227445,CCOC(=O)c1cnc2c(-c3cnc(Cl)c(C4CCC4)c3)cnn2c1C(C)C,BIBAGOBKDICMNE-UHFFFAOYSA-N
rxn:4:217458:224833,COc1ccc(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c2[nH]nnc12,GJGPQSPORBCNFS-UHFFFAOYSA-N
rxn:4:210219:227797,O=[N+]([O-])c1cc(F)c(Cl)cc1-c1ccc2ncccc2c1[N+](=O)[O-],FTFZQJXNTFJFCU-UHFFFAOYSA-N
rxn:4:203982:223366,Cc1ccccc1Cn1nc(-c2ccc(-c3cc(Cl)c4cn[nH]c4c3)cc2)ccc1=O,NMUUSIXFJPQNHF-UHFFFAOYSA-N
rxn:4:218056:222463,Clc1c(-c2ccc(CNc3cccc4ccccc34)cc2)cnc2[nH]ncc12,LKQKNDDQDNAWLL-UHFFFAOYSA-N
rxn:4:212252:227324,Cc1cc(-c2cnc(Cl)c(CC(C)C)c2)c2ncnc(Cl)c2c1,JBOARPJEFQKAPQ-UHFFFAOYSA-N
rxn:4:194171:226805,O=C1C(=O)N(CC(F)(F)F)c2ccc(-c3cnn(-c4cc(F)ccn4)c3)cc21,TUPMGKYFGFRXFU-UHFFFAOYSA-N
rxn:4:212259:226132,Cc1cc(C2(C#N)CC2)ccc1-c1ccc2c(Cl)ncnc2c1C,DDDKJJNKWWLVLU-UHFFFAOYSA-N
rxn:4:194171:226740,N#Cc1c(-c2ccc3c(c2)C(=O)C(=O)N3CC(F)(F)F)cccc1C(F)(F)F,GKIFEEALVZXHMT-UHFFFAOYSA-N
rxn:4:174721:228751,N#Cc1cc(Cl)ccc1-c1ccc(C(=O)CC(=O)C(F)F)cc1,NELBONNIFSSAJT-UHFFFAOYSA-N
rxn:4:220757:223920,Cc1cc(-c2ccc(C(=O)N(C)C3CCCCC3)cc2Cl)cnc1-n1cnnc1,KVIAKTBUQMZMQQ-UHFFFAOYSA-N
rxn:4:208453:223921,Cc1c([N+](=O)[O-])cnc(-c2ccc(C(=O)N(C)c3ccccc3)cc2Cl)c1Cl,VHAGEQMWIGFEBR-UHFFFAOYSA-N
rxn:4:217356:225842,Cc1ccn(-c2ccc(-c3cc(Cl)cn4c([N+](=O)[O-])cnc34)c(Cl)c2)n1,RGZVWUOSWTUGPE-UHFFFAOYSA-N
rxn:4:194171:227607,O=C1C(=O)N(CC(F)(F)F)c2ccc(-c3cnn(-c4ccccn4)c3)cc21,JTMFYXXRHRSESU-UHFFFAOYSA-N
rxn:4:190737:222929,COc1cc2c(cc1-c1cnc(Cl)c(N3CCC(O)CC3)c1)oc(=O)n2CC1CC1,CVNGYTNVPHARTA-UHFFFAOYSA-N
rxn:4:199457:226336,CCOC(=O)Cc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c(C#N)c1[N+](=O)[O-],VMQWCGIBGCSLLS-UHFFFAOYSA-N
rxn:4:219800:226154,COc1cc(C(C)(C)C)ccc1-c1cc(F)cc(OCc2nnn[nH]2)c1,XPFVVDFDMQOIAT-UHFFFAOYSA-N
rxn:4:214122:228237,CCOC(=O)c1cnc2c(-c3cnc(Cl)c(C(C)C)c3)cnn2c1C(C)C,KUVOJYZKSWKJSG-UHFFFAOYSA-N
rxn:4:211644:227476,CCOC(=O)c1ccc(-c2ncc(F)c3c(Cl)c[nH]c23)cn1,HQYRNEABUFXLIY-UHFFFAOYSA-N
rxn:4:199129:227445,Clc1cc(-c2cnc(Cl)c(C3CCC3)c2)cc2c1OCCN=C2,NAJBOAQMFMIBOO-UHFFFAOYSA-N
rxn:4:217273:226043,COc1c(F)cc(Cl)c(-c2cc(C#N)cn3ccnc23)c1[N+](=O)[O-],LPXKNNFPDXXEDG-UHFFFAOYSA-N
rxn:4:188380:228427,CCOC(=O)c1ccc(-c2ccc(OC)c(Cl)c2F)c(Cl)n1,VFORRKCVGPLBOO-UHFFFAOYSA-N
rxn:4:198927:225218,Cc1c(-c2cnc(N3CCCC(C)C3)c(Cl)c2)cc(F)c2cc[nH]c12,LSQRHOLUHOIRES-UHFFFAOYSA-N
rxn:4:205040:226537,CCOC(=O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2C#N)cc1Cl,UVVCJMSEJYWEQH-UHFFFAOYSA-N
rxn:4:189488:226337,COc1cccc(-c2cccc(-c3cc(C4CC4)cc(C#N)c3Cl)c2C#N)c1,NTIAZSXZRUNNNT-UHFFFAOYSA-N
rxn:4:175161:223168,CC(=O)COC(=O)c1ccc(C)c(-c2cccnc2N2CCNCC2)c1,ZBPUYQXLWXPBEH-UHFFFAOYSA-N
rxn:4:218179:226148,C[Si](C)(C)C#Cc1cccc(-c2cnc3cnc(Cl)[nH]c2-3)c1,OHJDEKBYHZTUMJ-UHFFFAOYSA-N
rxn:4:176507:226670,O=C(Cc1ccc(-c2cc(F)cc(-n3cccn3)c2)cc1F)C(F)(F)F,KFFWLCLLKBPDEF-UHFFFAOYSA-N
rxn:4:202849:228380,COC(=O)c1cc(-c2ccc(C#N)c(Cl)c2F)c(C#N)[nH]1,MFYBKOHNEHNVCN-UHFFFAOYSA-N
rxn:4:220564:225504,CCCCn1cnc2cc(-c3n[nH]c([N+](=O)[O-])n3)ccc21,XQTYISHJVNIXRC-UHFFFAOYSA-N
rxn:4:197727:225762,CC(C)COc1cc(-c2ccc3c(c2)OC(=O)N(C2CC2)C3)cc(Cl)c1F,LOLLEGLCFYOCKF-UHFFFAOYSA-N
rxn:4:208044:226023,N#Cc1ccc(-c2ccc(Cl)c(OCC(F)F)c2F)c(Cl)n1,HSRCSQYRANGIHV-UHFFFAOYSA-N
rxn:4:202849:228378,COC(=O)c1cc(-c2ccc(C#N)c(F)c2F)c(C#N)[nH]1,BGLBLKGQMLNAQC-UHFFFAOYSA-N
rxn:4:176819:229150,CCCOc1c(F)cc(F)cc1-c1cnc(C#N)nc1,CWNPWNAQHYFCGQ-UHFFFAOYSA-N
rxn:4:190089:228262,COc1c(-c2ccc(O[Si](C)(C)C(C)(C)C)cn2)ccc(C)c1Cl,LFNUHWJIJKZAMM-UHFFFAOYSA-N
rxn:4:215473:228905,COc1ncc(-c2cnc(C3(C(F)(F)F)N=N3)cc2C)cc1Cl,XJRVUESVMNGGMY-UHFFFAOYSA-N
rxn:4:188459:228847,COC(=O)c1cc([N+](=O)[O-])c(-c2c(C)cc(Cl)cc2F)cc1Cl,DHGUNVHJXUHQNE-UHFFFAOYSA-N
rxn:4:219804:227124,CC(C)(C)c1ccc(-c2ccc(C(=O)Cn3ncnn3)c(Cl)c2)c(F)c1,BLZDULSQSKJNQD-UHFFFAOYSA-N
rxn:4:210392:222506,COc1cc2c(Cl)ncnc2cc1-c1ccc(C(=O)NCc2cccc(F)c2)cc1Cl,XSYMOWWIIKQDSW-UHFFFAOYSA-N
rxn:4:191727:226853,COc1ccc(Cl)c(-c2cc(C)cnc2OC(F)F)c1[N+](=O)[O-],SKYRGHQOPXQTCR-UHFFFAOYSA-N
rxn:4:195167:224188,CC(C)N(C(=O)c1ccc(-c2cc(Cl)cc([N+](=O)[O-])c2F)c(Cl)c1)C(C)C,WCDZXZGPNOCAKT-UHFFFAOYSA-N
rxn:4:189414:228380,Cc1cc(-c2ccc(C#N)c(Cl)c2F)c(OC(C)C)c([N+](=O)[O-])c1,ASPOLIVWMUFSCH-UHFFFAOYSA-N
rxn:4:194451:223366,Clc1cc(-c2cccc3c2ccn3Cc2ccccc2)cc2[nH]ncc12,JNYOFWBFAMOXPU-UHFFFAOYSA-N
rxn:4:197513:226349,CCN1C(=O)C(=O)c2ccc(-c3cc(F)cc(OC(C)(C)C)c3)cc21,XJIFMFAJZIITBP-UHFFFAOYSA-N
rxn:4:216574:226043,COc1c(F)cc(Cl)c(-c2c([N+](=O)[O-])nc(C)n2C)c1[N+](=O)[O-],OKQLEBFPCPZJEM-UHFFFAOYSA-N
rxn:4:217228:226352,Cc1cc(-c2cc(C#N)c3cn[nH]c3c2)c(Cl)cc1OC(C)C,JXSISDMVQWMMSM-UHFFFAOYSA-N
rxn:4:220686:224305,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(-c3nn[nH]n3)cc2Cl)c(F)c1Cl,PFBPBQYOJGMTJP-UHFFFAOYSA-N
rxn:4:205245:228214,CCc1cc(C#N)ncc1-c1cnc(C2CC2)cc1F,FWFFDOLDKMCLCM-UHFFFAOYSA-N
rxn:4:210459:227602,Cc1cc(-c2ccc(-n3cccn3)nc2)c2ccnc(C#N)c2c1Cl,DWCCPMIMACFDTJ-UHFFFAOYSA-N
rxn:4:211820:223920,CN(C(=O)c1ccc(-c2cccc3c(Cl)ncnc23)c(Cl)c1)C1CCCCC1,KRLFMRZYQPMXHN-UHFFFAOYSA-N
rxn:4:218139:222508,O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(-c2cc3nn[nH]c3cc2Cl)c1,YAYUNZQOFXQNNP-UHFFFAOYSA-N
rxn:4:179721:223282,O=C1OCCC1Oc1ccc(-c2cc(F)c(Cl)c3[nH]ncc23)cc1,UHNMIBCPJWLZQU-UHFFFAOYSA-N
rxn:4:216780:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cn(C3CCOC3)nn2)ccc1Cl,DKDKQSZWOKZTHH-UHFFFAOYSA-N
rxn:4:191396:227899,CCC#Cc1cncc(-c2cc(Cl)c(F)c(CC#N)c2F)c1,UWAZBUXLQKVIEH-UHFFFAOYSA-N
rxn:4:220435:226337,N#CCc1cc(-c2cc(C3CC3)cc(C#N)c2Cl)cn2ncnc12,ZZIRYMNTFFTRJG-UHFFFAOYSA-N
rxn:4:198861:227118,Cc1c(-c2cnc3c(c2)CCOC3=O)cc(Cl)cc1C1CC1,KIHYQXWTYXSVSF-UHFFFAOYSA-N
rxn:4:220876:226043,CCc1nnc2c(Cl)nc(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])cn12,WQYRTTGZJIVJRS-UHFFFAOYSA-N
rxn:4:218434:226352,Cc1cc(-c2cc3c(Cl)ncnc3n2C)c(Cl)cc1OC(C)C,TUHSEQPGHQUPGG-UHFFFAOYSA-N
rxn:4:218144:223549,CC(C)c1cccc(C(C)C)c1OCc1ccc(-c2cc(F)cc3nn[nH]c23)cc1,TWOBMXFIUOMPDC-UHFFFAOYSA-N
rxn:4:211664:223385,ON=Cc1ccc(Cl)c(-c2nc3cc(F)c(Cl)cc3[nH]2)c1,MWWSNAJWTSXOHM-UHFFFAOYSA-N
rxn:4:186233:229151,N#Cc1cnc(-c2cc(F)cc([N+](=O)[O-])c2OCC2CC2)cn1,HCPUBURKQMRBQT-UHFFFAOYSA-N
rxn:4:183066:228216,O=C1CCCc2c1ccc(-c1cncc(C3CC3)c1Cl)c2Cl,NKLMLWRLJSPTIX-UHFFFAOYSA-N
rxn:4:209522:225309,O=C1CCOC(c2ccc(-c3cc(C4CC4)cc(C(F)(F)F)c3Cl)nn2)C1,ZAFMDFZFOCNWQP-UHFFFAOYSA-N
rxn:4:188592:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(C#N)c3OC)cc2)CC1,RRQMNCIVHQTPMO-QAQDUYKDSA-N
rxn:4:210294:223901,CC1CCN(CCOc2ccc(-c3cc(F)c4c(Cl)nccc4c3[N+](=O)[O-])cc2Cl)CC1,KQDHCOMRBXNHOT-UHFFFAOYSA-N
rxn:4:207445:226337,N#Cc1cc(C2CC2)cc(-c2cccc3c2c(C#N)cn3C2CCC2)c1Cl,LIAPVGXYKMMELR-UHFFFAOYSA-N
rxn:1:55442:16430,CCc1c(C=NO)cnn1-c1ccc(-c2cn(CC3CC3c3c(Br)cncc3Br)nn2)cc1,GBGVUCFBEAIXIO-UHFFFAOYSA-N
rxn:1:62380:31198,COc1cc(Cl)ncc1-c1cn([C@@H](C)c2ccccc2Br)nn1,CMGNITDPABOOHD-JTQLQIEISA-N
rxn:1:62688:21447,CC(C)Cc1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)n(C(C)C2CCOC2)n1,NTHKXNLLFZJPEO-UHFFFAOYSA-N
rxn:1:59853:18240,C[C@@H]1CNC[C@@H]1n1cc(Cn2ncc(C3CC3)c2I)nn1,NKMUIQAPFZMFLN-RNCFNFMXSA-N
rxn:1:45202:3595,CCN1C(=O)C(Cl)=C(n2cc(COc3c(C#N)cc(I)cc3C(C)C)nn2)C1O,NVGKSEGMKMTWGE-UHFFFAOYSA-N
rxn:1:47937:22701,CCc1nn(-c2cncc(-c3cn(CC(O)C(O)c4cc(F)cc(C(=O)O)c4N)nn3)c2)c(I)c1I,RMNHOIJQJRYBGS-UHFFFAOYSA-N
rxn:1:60111:2935,Clc1ccc(-c2cn(I)nn2)c(Cl)n1,COURLEHPHKLCLM-UHFFFAOYSA-N
rxn:1:65609:7114,BrCC1(c2cn(-c3c(Br)cc(Br)cc3Br)nn2)OCCO1,MTHQRXPBIQHBIP-UHFFFAOYSA-N
rxn:1:48443:29062,Cc1ccc(C(O)C(O)Cn2cc(CCC(C)(C)C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)o1,XDXBKKSOUUVSKI-UHFFFAOYSA-N
rxn:1:54074:22259,CCc1cnoc1-c1cn(CCC2C(c3cc(Br)c(O)c(Br)c3)C2(F)F)nn1,PATYDUPPXHMNBE-UHFFFAOYSA-N
rxn:1:47483:23629,CC(c1cn(CC(O)C(O)c2cc(Cl)c(N)cc2Cl)nn1)n1cc(I)cn1,HABSJFJJDGLJGD-UHFFFAOYSA-N
rxn:1:42187:28682,Cc1nc(Cl)ncc1C#CCn1cc(C[n+]2c(C)ccc3cc(O)ccc32)nn1,VOSXVLBOMXMRRT-UHFFFAOYSA-O
rxn:1:58650:27418,O=Cc1c(Cl)nc(N2CC(c3cn(-c4ccccc4CCCCl)nn3)CC2=O)nc1Cl,CMMZZARFOIWPFM-UHFFFAOYSA-N
rxn:1:60111:17490,Brc1cc(CC2CCC2)n(Cc2cn(I)nn2)n1,DCMUTPFZAOYXJQ-UHFFFAOYSA-N
rxn:1:60111:17492,CC(C)Cc1cc(Cl)nn1Cc1cn(I)nn1,BBBJYMAYBLXITQ-UHFFFAOYSA-N
rxn:1:59968:23629,CC(c1cn(C2=C(Br)C(=O)OC2)nn1)n1cc(I)cn1,NYVXZAYASRQWOF-UHFFFAOYSA-N
rxn:1:62688:31670,N[C@H](c1cn(-c2cc(I)cc(I)c2I)nn1)c1cccc(Br)c1F,DBCGITDMVAYXGM-HNNXBMFYSA-N
rxn:1:64357:7322,CC(O)(Cc1cn(CC2CC(=O)N(c3c(Cl)cncc3I)C2)nn1)c1cccc(Cl)c1,HEXIODWEPFZKMR-UHFFFAOYSA-N
rxn:1:61813:29055,CC1(C)OB(C(F)=CC2(Cc3cn(-c4ncc(Br)cc4Cl)nn3)CCC2)OC1(C)C,HMZSWFAXTZUXDX-UHFFFAOYSA-N
rxn:1:58260:23629,CC(c1cn(CCCc2cccc(C(=O)O)c2N)nn1)n1cc(I)cn1,MCRAHUCFKQOJKR-UHFFFAOYSA-N
rxn:1:53610:5290,CCCc1nnnn1Cc1cn(CCC2C(c3cccc(Cl)c3Br)C2(F)F)nn1,YHFWPARGXRLIIK-UHFFFAOYSA-N
rxn:1:53665:8789,Oc1cccc(Br)c1C1C(CCn2cc(CCBr)nn2)C1(F)F,WOAPMYODZITXRY-UHFFFAOYSA-N
rxn:1:61750:5745,CCC(Oc1ccc(I)cc1)c1cn(-c2cnn(C)c(=O)c2Cl)nn1,ZRJJDWDCZQKDMH-UHFFFAOYSA-N
rxn:1:55927:8693,C[Si](C)(CCCI)c1cn(-c2cncc(CCl)c2)nn1,PRCZURRVPKDXAX-UHFFFAOYSA-N
rxn:1:49433:22740,Clc1c(C2CC2)nn(-c2cncc(-c3cn(C4(CI)CNC4)nn3)c2)c1I,MHUSALJZGXBXST-UHFFFAOYSA-N
rxn:1:55380:22265,CC(C)Cc1cnoc1-c1cn(CC2CC2c2cc(N)ccc2Cl)nn1,IZWOUSMJUSZDMO-UHFFFAOYSA-N
rxn:1:55183:2239,Cc1c(Br)cccc1C1CC1Cn1cc(C(=O)C(N)C2CC2)nn1,XNGCSSXLFHGHGX-UHFFFAOYSA-N
rxn:1:55865:2800,Nc1cc(Cl)c(C2CC2Cn2cc(Cc3cccc(F)c3O)nn2)c(Cl)c1,MXAVLFDSRQYOBJ-UHFFFAOYSA-N
rxn:1:59878:24341,CNC1CC1c1ccc(-c2cn(Cc3c(Br)cccc3Br)nn2)cc1,DYTXSLHKIQNSFR-UHFFFAOYSA-N
rxn:1:59985:8701,CC1(C)CNC1c1cn([C@@H]2CC[C@H]2I)nn1,CMHCCNJOVWFZMN-QVSNTAFXSA-N
rxn:1:60111:16420,CCc1c(Br)cnn1-c1ccc(-c2cn(I)nn2)cc1OC,WLNIHDFRVHXESN-UHFFFAOYSA-N
rxn:1:45185:31157,CC(C)N1C(=O)C(Cl)=C(n2cc(-c3c(Cl)ccnc3Cl)nn2)C1O,OEWDGOQNUHQOEF-UHFFFAOYSA-N
rxn:1:45749:17758,O=C1Nc2ccc(-c3cn(CCC=Cc4cnc(O)c(Cl)c4)nn3)cc2C1C1CCC1,MAXZBCOVABRYKZ-UHFFFAOYSA-N
rxn:1:61855:8693,CO[C@H]1COC[C@@H]1n1cc([Si](C)(C)CCCI)nn1,YXGZRUDWJFIBKH-QWRGUYRKSA-N
rxn:1:60600:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(Cc4c[nH]nc4C4CCC4)nn3)cc21,KAUWXGXJZVNBPM-UHFFFAOYSA-N
rxn:1:58102:23538,Nc1c(-c2cn(CCCc3ccc(C(=O)O)cc3Cl)nn2)oc2c(I)cncc12,GEANTTMVEUTQJN-UHFFFAOYSA-N
rxn:1:59986:22555,O=c1cc(Br)n(Cc2cccc(-c3cn(-c4c(Br)cc(Cl)cc4Br)nn3)c2)[nH]1,DHUAXFBGCWXXEM-UHFFFAOYSA-N
rxn:1:41504:6397,Brc1cccc(C=CCn2cc(-c3cnc(N4CCCCC4)nc3)nn2)c1,JIXCHMGFJZUMDU-UHFFFAOYSA-N
rxn:1:41994:1570,ON=Cc1cc(I)c(OCc2cn(CC#Cc3ccc(O)nn3)nn2)c(I)c1,BETHFULAJDGVTB-UHFFFAOYSA-N
rxn:1:41653:3434,CN1CC(=O)OB(c2cn(CC=Cc3c(Cl)cc(Cl)cc3Cl)nn2)OC(=O)C1,ODOFHWWEEYQKJN-UHFFFAOYSA-N
rxn:1:55683:2788,CC1(Cn2cc(-c3cc(Br)cc(Br)c3O)nn2)CCCC1(F)F,XHTMAVFRCVPEQP-UHFFFAOYSA-N
rxn:1:59847:18005,I[C@@H]1CCCCC[C@H]1n1cc(-c2nn(C3CCC3)c3c2CCC3)nn1,VJLLKAYZOKJSRH-CRAIPNDOSA-N
rxn:1:42234:15563,Nc1cn(Cc2cn(CC#Cc3cnc(Cl)nc3Cl)nn2)nc1CC1CCC1,YEOHTJXROSAPLR-UHFFFAOYSA-N
rxn:1:59261:2174,Nc1c(Br)cc(Br)cc1CCCCn1cc(C(=O)C2CCCCCN2)nn1,DPMIXTZORVICQO-UHFFFAOYSA-N
rxn:1:63625:161,Cc1ccnc(Cl)c1N1CC(Cn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)CC1=O,PPPRTZKXIINLDJ-UHFFFAOYSA-N
rxn:1:62588:6329,IC1CCCC1n1cc(Cn2nnc3c2CCCC3)nn1,ANYIEGXIVHZQLM-UHFFFAOYSA-N
rxn:1:40845:5176,COc1c(Cl)cc(CCc2cn(-c3cc(Cl)ccc3O)nn2)cc1Cl,ZMNOSWGQZOYUAD-UHFFFAOYSA-N
rxn:1:49432:5784,CC(C)(OCc1ccccc1Br)c1cn(C2(CI)CCNC2)nn1,RPRFZTJNUOWHEC-UHFFFAOYSA-N
rxn:1:49953:5572,Nc1ccc(C2C(Cn3cc(C4(Oc5ccccc5I)CCCC4)nn3)C2(F)F)cc1Br,RJKKJFSBBKQKCX-UHFFFAOYSA-N
rxn:1:59879:2463,Cc1cc(Cl)cc(Br)c1-n1cc(C(=O)NCC(=O)O)nn1,OVOMUURNGIMPNO-UHFFFAOYSA-N
rxn:1:52083:31399,N[C@@H]1CCC[C@@H]1Cc1cn(CCC2CC2c2cc(Br)cnc2Cl)nn1,RUFMPVZFSRTSJN-BLXQXWRKSA-N
rxn:1:62321:5592,Clc1ncc(-n2cc(C3(Oc4ccc(I)cc4)CCCC3)nn2)cc1Br,MPEFIAGPXXSIPA-UHFFFAOYSA-N
rxn:1:59931:898,O=C1CCCC1Cc1cn(-c2ccc(Br)c(Cl)c2Cl)nn1,HXRCDLVQALGVOL-UHFFFAOYSA-N
rxn:1:60111:28622,CCCCCC(O)c1cn(I)nn1,OXQVTRFLSVQNPI-UHFFFAOYSA-N
rxn:1:59847:28543,BrCC12CC(c3cn([C@@H]4CCCCC[C@H]4I)nn3)(CO1)C2,WCLRWAJJURZREC-HGWMRPEMSA-N
rxn:1:61858:5562,FC1(F)CNCC1n1cc(Cn2nc(Br)nc2Br)nn1,PKKCUFSGGVUXCY-UHFFFAOYSA-N
rxn:1:64357:5588,O=C1CC(Cn2cc(C3(Oc4cccc(Br)c4)CCCC3)nn2)CN1c1c(Cl)cncc1I,HZKIQFZZWHXVQV-UHFFFAOYSA-N
rxn:1:40941:30847,N#CCC1(Cn2cc(C[n+]3cc(Br)cc(Br)c3)nn2)CC1,LGLXLEFDDDUEQI-UHFFFAOYSA-N
rxn:1:46721:14013,CCOc1ccc(Br)cc1-c1cn(CCC=Cc2nc(Br)ccc2O)nn1,LIJDPMKEQDDURN-UHFFFAOYSA-N
rxn:1:59847:18514,CCc1cn(CC2CC2)nc1-c1cn([C@@H]2CCCCC[C@H]2I)nn1,ZNPYIEZNYABMNQ-NVXWUHKLSA-N
rxn:1:48901:23620,COc1nc(OC)nc(-n2cc(C(C)CCI)nn2)n1,DNGSUWUFIZOUAX-UHFFFAOYSA-N
rxn:1:61592:24779,CC(C)(C)c1ccc(N2CC(c3cn([C@@H](CCl)[C@H](O)CCl)nn3)CC2=O)c(Br)c1,XQVUKBBQXLEJQG-OTLVQASYSA-N
rxn:1:52162:23731,Clc1ccc(Cl)c(C2CC2CCn2cc([C@H]3C[C@H](n4ccnn4)C3)nn2)c1Cl,IVKFCKXFDPRHEN-AEBJDNRDSA-N
rxn:1:59878:17785,O=C1Nc2c(-c3cn(Cc4c(Br)cccc4Br)nn3)cc(F)cc2C12CCCC2,UOAPZGZSPYWHJH-UHFFFAOYSA-N
rxn:1:43699:2104,CCc1cc(Br)ccc1C#CCn1cc(C(=O)C2(CC)CCCN2)nn1,HVTVUCHNMANHFH-UHFFFAOYSA-N
rxn:1:55866:3022,Nc1ccc(C2CC2Cn2cc(Cc3cc(Br)ccc3Cl)nn2)c(Cl)c1Cl,XDITVRGWLOIDTK-UHFFFAOYSA-N
rxn:1:53850:17768,CCCC1C(=O)Nc2c(N)cc(-c3cn(CCC4C(c5nc(Br)ccc5O)C4(F)F)nn3)cc21,QFCFMMHXOSQUGY-UHFFFAOYSA-N
rxn:1:59532:3529,COc1cc(OC)c(-n2cc(COc3c(Cl)cc(I)cc3C=O)nn2)cc1Cl,SKJZEAWOEUOGBY-UHFFFAOYSA-N
rxn:1:47167:14014,CC(C)Oc1ccc(Br)cc1-c1cn(CC(O)C(O)c2ccc(Cl)nc2Cl)nn1,VQCZUXZEBCFHGJ-UHFFFAOYSA-N
rxn:1:45448:3622,CCc1c(Br)cc(C#N)n1Cc1cn(-c2cc3cc(Br)c(OCC(=O)O)cc3oc2=O)nn1,MJVFNURQINOEJV-UHFFFAOYSA-N
rxn:1:62499:2644,CC1(C)OB(CCCCn2cc(-c3cc(Br)ccc3Cl)nn2)OC1(C)C,QXXSATRFYUBHRC-UHFFFAOYSA-N
rxn:1:61975:38145,O=Cc1occc1-n1cc(-c2cc(I)ccc2Cl)nn1,KWUIDXSBFUWCIU-UHFFFAOYSA-N
rxn:1:41994:18431,Cc1cc(-n2cc(C3CC3)c(-c3cn(CC#Cc4ccc(O)nn4)nn3)n2)c(C)cc1O,WMUQHWJKPSCIRG-UHFFFAOYSA-N
rxn:1:42353:347,Cc1cc(O)ncc1C#CCn1cc(Cc2cccc(I)c2)nn1,TYBAKRSXGRMEST-UHFFFAOYSA-N
rxn:1:52240:17745,O=Cc1c(O)cccc1C1CC1CCn1cc(-c2cc(Br)c3c(c2)C2(CCCC2)C(=O)N3)nn1,SEFNAXZKHTZXCH-UHFFFAOYSA-N
rxn:1:45448:23111,O=C(O)COc1cc2oc(=O)c(-n3cc(C4(CC(F)F)CCC4)nn3)cc2cc1Br,RFUZJALZFMCXRG-UHFFFAOYSA-N
rxn:1:55633:37912,COc1c(F)cccc1C1CC1Cn1cc(-c2nn(C)nc2Br)nn1,IZBCQHQQQYDJPY-UHFFFAOYSA-N
rxn:1:60111:23527,Nc1c(-c2cn(I)nn2)oc2c(Cl)cc(Cl)cc12,ICDDCJZPSROVRI-UHFFFAOYSA-N
rxn:1:41518:2069,CC(N)(C(=O)c1cn(CC=Cc2ccccc2CCl)nn1)C1CC1,JEZHLTUPFRBTHH-UHFFFAOYSA-N
rxn:1:62588:18629,CCc1nn(Cc2cn(C3CCCC3I)nn2)cc1I,MVVKWIXOXYBCLG-UHFFFAOYSA-N
rxn:5:199128:227193:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc4ncccc4c3F)c2n1,ARJNRWLBLMWWFL-UHFFFAOYSA-N
rxn:5:194934:227911:223323,C#Cc1nc(-c2cc3[nH]ncc3cc2C)ccc1-c1ccc(CC)c(C#N)c1,JVZYZHZACHIXBF-UHFFFAOYSA-N
rxn:5:199055:223456:225482,Cc1cc(-c2ccc(-c3ccccc3)cc2F)nc2cc(-c3ccc(=O)[nH]n3)ccc12,ZPYIXCFBWSNZLA-UHFFFAOYSA-N
rxn:5:182892:223456:228671,O=c1ccc(-c2ccc3c(c2)CCC3c2cccc3oncc23)n[nH]1,RWGFZXDVIMDIFV-UHFFFAOYSA-N
rxn:5:196403:223456:223415,O=c1ccc(-c2cncc(-c3ccc(-c4cccc5[nH]cnc45)cc3)c2)n[nH]1,ANONSUVFFFSMQN-UHFFFAOYSA-N
rxn:5:198669:223425:223456,O=c1ccc(-c2cc(-c3ccccc3C=NO)c3cccnc3c2)n[nH]1,SHQDRCBLIKASPS-UHFFFAOYSA-N
rxn:5:198418:223375:228020,Fc1cc(-c2cccc3c(-c4c(F)cccc4C4CC4)noc23)c2cn[nH]c2c1,MWBRAXQSQRIOTM-UHFFFAOYSA-N
rxn:5:194150:223456:226710,COC(=O)c1ccc2c(-c3ccc(F)c([Si](C)(C)C)c3F)c(-c3ccc(=O)[nH]n3)[nH]c2c1,OEDHDGJZUHAQIA-UHFFFAOYSA-N
rxn:5:198621:223456:227669,COc1c(F)c(C)cc(-c2ccnc3c(-c4ccc(=O)[nH]n4)cccc23)c1F,ALGKBJUHRVELOI-UHFFFAOYSA-N
rxn:5:181576:223456:227065,CC(C)C(=O)c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C(C)C)c1,XKUGXIMNTJPEPL-UHFFFAOYSA-N
rxn:5:181580:227988:223375,CC(C)c1ccc(-c2cc(F)cc3[nH]ncc23)cc1-c1cccc(C2CC2)c1F,WMQPVHIQXWDWBU-UHFFFAOYSA-N
rxn:5:194934:227028:227280,C#Cc1nc(-c2cc(C#N)ncc2C(C)C)ccc1-c1cccc(C2(C#N)CC2)c1,SSFGDPMWGAQJBD-UHFFFAOYSA-N
rxn:5:194934:226809:227280,C#Cc1nc(-c2cc(C#N)ncc2C(C)C)ccc1-c1cc(-c2ncon2)ccc1F,JCWGUQVCNWTFMN-UHFFFAOYSA-N
rxn:5:195525:228512:223375,CC#Cc1cccc(-c2cnc(-c3cc(F)cc4[nH]ncc34)cc2CC)c1,OUIJTOJGFLBAJY-UHFFFAOYSA-N
rxn:5:182892:223456:228415,O=c1ccc(-c2ccc3c(c2)CCC3c2cc(F)ccc2C(F)F)n[nH]1,LKZDHCKQULGAPX-UHFFFAOYSA-N
rxn:5:181737:228762:223456,CCn1cc(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)c3)cc2)ccc1=O,BIUXUKWDBQETMP-UHFFFAOYSA-N
rxn:5:195465:223459:228521,Cc1cn[nH]c1-c1ccc(C#N)c(-c2cc(C)c(C)c(C)c2)c1C,MTGKHHHFIMXACF-UHFFFAOYSA-N
rxn:5:181737:228061:223456,Cc1noc2cccc(-c3ccc(-c4cccc(-c5ccc(=O)[nH]n5)c4)cc3)c12,YJUPEEYLXXHGFB-UHFFFAOYSA-N
rxn:5:195466:226693:223456,Cc1cc(C#N)c(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2ccoc2)nc1F,CMGVGRQGMQOAJH-UHFFFAOYSA-N
rxn:5:197446:226710:223456,CC(=O)n1cc(-c2ccc(F)c([Si](C)(C)C)c2F)c2cc(-c3ccc(=O)[nH]n3)ccc21,XEROVAYAQDPMRF-UHFFFAOYSA-N
rxn:5:194934:223324:225853,C#Cc1nc(-c2ccc(-n3ccnc3C)cc2F)ccc1-c1cc(C)c2cn[nH]c2c1,XRRLRMNWMDHLON-UHFFFAOYSA-N
rxn:5:195637:227831:223456,CCc1c(C)cc(-c2c(C)cc([N+](=O)[O-])cc2-c2ccc(=O)[nH]n2)cc1C,YNEJBBKZOOUVKI-UHFFFAOYSA-N
rxn:5:197566:223456:227610,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccn(C2CCCCO2)n1,NREXGBJPOAWPTJ-UHFFFAOYSA-N
rxn:5:199098:227130:223456,Cc1c(-c2ccc(-c3ccoc3)cc2)ccc2c(-c3ccc(=O)[nH]n3)ccnc12,NJKLCBWXKGTHID-UHFFFAOYSA-N
rxn:5:194934:223314:226329,C#Cc1nc(-c2ccc(C3(C#N)CC3)c(F)c2)ccc1-c1ccc2[nH]ncc2c1C,HCLNOCDVYFHWCZ-UHFFFAOYSA-N
rxn:5:196573:228494:223324,Cc1cc(-c2cc([Si](C)(C)C)c(-c3c(F)c(F)cc(F)c3F)cn2)cc2[nH]ncc12,HXYOQOINGDMSOL-UHFFFAOYSA-N
rxn:5:182653:228587:223456,Cc1cc(C#N)cc(-c2coc3c(-c4ccc(=O)[nH]n4)cccc23)c1,KPAMPAXMQIEHDS-UHFFFAOYSA-N
rxn:5:199061:226398:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)nccc2c1-c1cccc(-n2ccnc2C)c1,KPZCJWVEZYIVNL-UHFFFAOYSA-N
rxn:5:198663:223456:226205,COc1cc(-c2ccc3cnc(-c4ccc(=O)[nH]n4)cc3c2)c2ncccc2c1,CGOQDLNGSANJLO-UHFFFAOYSA-N
rxn:5:198430:227113:223248,Cc1cc(F)c(C2CC2)cc1-c1cc(-c2cnc3[nH]c(=O)ccc3c2)cc2ncoc12,GKWTVMLUIHZIOP-UHFFFAOYSA-N
rxn:5:196240:223456:223367,O=c1ccc(-c2cc(-c3cnc4[nH]ccc4c3F)c(C3CCC3)cn2)n[nH]1,LYWGWWCEWXTBRC-UHFFFAOYSA-N
rxn:5:197761:223456:228322,CCOc1ncc(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)cc1F,JHVQKMSBPVXMEB-UHFFFAOYSA-N
rxn:5:197169:223456:225647,Cc1cnn(-c2ccc(-c3cc4c(c(-c5ccc(=O)[nH]n5)c3)OCC(C#N)=C4)c(C)c2)c1,HTOZXHBGZYUUSJ-UHFFFAOYSA-N
rxn:5:195790:223375:227978,CC(C)c1ccc(F)c(-c2cnc(-c3cc(F)cc4[nH]ncc34)cc2C2CC2)c1,QFYAKERCSKQXPZ-UHFFFAOYSA-N
rxn:5:199058:226398:223324,Cc1ccc2c(-c3cc(C)c4cn[nH]c4c3)ccnc2c1-c1cccc(-n2ccnc2C)c1,UAHALECRAVZSLH-UHFFFAOYSA-N
rxn:5:196098:227561:226329,COc1cc(F)c(-c2cc(-c3ccc(C4(C#N)CC4)c(F)c3)cc(N(C)C)c2)cc1OC,LTAGCKGXABPTRG-UHFFFAOYSA-N
rxn:5:180880:223456:223317,C#Cc1cc(-c2ccc3c(C)n[nH]c3c2)cc(-c2ccc(=O)[nH]n2)c1,RZNTWQRTOMNQEU-UHFFFAOYSA-N
rxn:5:194934:227447:228108,C#Cc1nc(-c2cc(C#N)cnc2CC)ccc1-c1c(F)ccc(C2CC2)c1F,RKHPXHFYYYGJBK-UHFFFAOYSA-N
rxn:5:199128:227079:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(CC(C)C)ccc3F)c2n1,KPPQXMDJFHWTQR-UHFFFAOYSA-N
rxn:3:59818:19142:142033,CONC(=O)c1cc(-n2cc(-c3ccnn3Cc3cccc(C)c3)nn2)ccc1F,GCAQUTUDMZNKBZ-UHFFFAOYSA-N
rxn:3:48101:31762:102804,CCCC(CC)NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,YVSQPXZUJDCONB-UHFFFAOYSA-N
rxn:3:48101:31762:126389,CCC(C)(CC)NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,MPLGJOPOBVKYEE-UHFFFAOYSA-N
rxn:3:50803:39087:92216,Cc1ccc(C)c(C(C)(C)CC(C)CNC(=O)c2ccc(-n3cc(C4CC4)nn3)cc2)c1,KWKAWSGLMMWDMB-UHFFFAOYSA-N
rxn:3:62819:8812:122633,O=C(NC1CC2CC1C2)c1ccc(Cn2cc(CCc3ccccc3)nn2)nc1,FAUQCGRNNBYEBZ-UHFFFAOYSA-N
rxn:3:48101:31762:119381,CC[C@H](C)[C@@H](C)NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,GDCVEMXQWLNUQR-DLBZAZTESA-N
rxn:3:59820:12104:123978,CCOc1c(C)ccc(NC(=O)c2cc(-n3cc(CC)nn3)cc(C(F)(F)F)c2)c1C,YJXYCFZKLINAMO-UHFFFAOYSA-N
rxn:3:50803:808:78650,CCC(C)(C)C(NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)c1ccc(OC)c(C)c1,UYJMILLIIDAONL-UHFFFAOYSA-N
rxn:3:48101:31762:92560,CC(C)n1cncc1-c1cn(-c2cccc(OCC(=O)N[C@@H](C)C(C)(C)C)c2)nn1,GIBYRJHFQOQIAI-INIZCTEOSA-N
rxn:3:59820:39087:138164,CC(NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)C(C)Oc1ccc2c(c1)CCCC2,RHRYYJKDRTYNRJ-UHFFFAOYSA-N
rxn:3:60338:6155:127828,Cn1nnc(-c2cn(-c3cc(C(=O)NC(c4ccccc4)C45CC(CO4)C5)ccc3C(F)(F)F)nn2)n1,VIWLSQYFBWTUFM-UHFFFAOYSA-N
rxn:3:60338:6155:98650,COc1cccc2c1OC(C)C2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,MBNXDZDWYKIVKO-UHFFFAOYSA-N
rxn:3:60338:6155:98742,COc1ccc(C2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc(-c5nnn(C)n5)nn4)c3)CC2C)cc1C(C)(C)C,AZSLYWMJCVFSEP-UHFFFAOYSA-N
rxn:3:60338:39496:139815,CCc1oc(C)cc1C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)c1ccccc1,GSIOLBYJTVNRBA-UHFFFAOYSA-N
rxn:3:48101:31762:110468,CC(C)n1cncc1-c1cn(-c2cccc(OCC(=O)NC(C)C(C)(C)C)c2)nn1,GIBYRJHFQOQIAI-UHFFFAOYSA-N
rxn:3:59820:39087:112180,Cc1cccc(C(C)(NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)C2CCCCC2)c1,XWCUWMBSENWNOD-UHFFFAOYSA-N
rxn:3:60338:808:89480,Cc1oc2ccccc2c1CCC(C)(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CCCF)nn2)c1,SMITUEDPVHWNNH-UHFFFAOYSA-N
rxn:3:60338:31848:129289,COc1ccc([C@@H](NC(=O)c2ccc(C(F)(F)F)c(-n3cc([C@H]4[C@@H]5CCCC[C@@H]54)nn3)c2)C(C)(C)C)cc1OC,FOYDDCNQQIDJNP-SMABIVBASA-N
rxn:3:48101:31762:115956,CC(C)n1cncc1-c1cn(-c2cccc(OCC(=O)N[C@H](C)C(C)(C)C)c2)nn1,GIBYRJHFQOQIAI-MRXNPFEDSA-N
rxn:3:50803:2758:67265,O=C(NCc1ccc(-c2ccoc2)cc1)c1ccc(-n2cc(CC(F)F)nn2)cc1,PCAQZGMGLOAHJO-UHFFFAOYSA-N
rxn:3:48101:31762:95880,CCCC(C)(C)NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,OCTMRLAEZSGTHP-UHFFFAOYSA-N
rxn:3:43542:709:142033,CC=Cc1cn(CC#Cc2ccc(C(=O)NOC)c(C(F)(F)F)c2)nn1,ITVZWHFVWABZIW-UHFFFAOYSA-N
rxn:3:48101:31762:126928,CC[C@@H](NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1)C1CC1,GQXUPUVHYXHIPG-LJQANCHMSA-N
rxn:3:50803:31532:131626,CC(CNC(=O)c1ccc(-n2cc(C3(F)CCC3)nn2)cc1)(CC1COC1)c1ccco1,ZMWOAWGBDOBPGE-UHFFFAOYSA-N
rxn:3:60340:2758:80264,Cc1ccc(C(NC(=O)c2ccc(-n3cc(CC(F)F)nn3)c(C)c2)C2CCC2)o1,QSMWYPCFWNXKPL-UHFFFAOYSA-N
rxn:3:50803:2758:135050,CC1CCC(NC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)Cc2ccccc21,BLUWEHIMKXGDMH-UHFFFAOYSA-N
rxn:3:59818:39535:114331,CC(C)C(C)(Cc1ccccc1)NC(=O)c1cc(-n2cc(C3(C4CC4)CC3)nn2)ccc1F,YYTBTYVCRBPFOQ-UHFFFAOYSA-N
rxn:3:48101:31762:99651,CC[C@H](NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1)C(C)C,UXPVWKVHBACZGD-IBGZPJMESA-N
rxn:3:40071:2946:133174,CCn1cncc1-c1cn(-c2cccc(C(=O)NC3CCc4ccc(C)c(C)c43)c2)nn1,BBDVBDOMZOZSBJ-UHFFFAOYSA-N
rxn:3:59820:39087:160055,CC(C)OC(C)c1ccc(NC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)c2ccccc12,BQJGIFGXQLPDHD-UHFFFAOYSA-N
rxn:3:48101:31762:86362,CC[C@@H](NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1)C(C)C,UXPVWKVHBACZGD-LJQANCHMSA-N
rxn:3:48101:31762:88172,CCC(NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1)C(C)C,UXPVWKVHBACZGD-UHFFFAOYSA-N
rxn:3:48101:31762:66277,CCC(C)C(C)NC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,GDCVEMXQWLNUQR-UHFFFAOYSA-N
rxn:3:53167:31799:66248,Cc1ccc(C(=O)NC2CCC(F)C2)c(-n2cc(-c3ncc(C(F)(F)F)cc3F)nn2)c1,LAWWRZFSKULDMD-UHFFFAOYSA-N
rxn:3:50803:7847:133684,CC(C)(CNC(=O)c1ccc(-n2cc(-c3ccc(C#N)cc3C(F)(F)F)nn2)cc1)c1ccccc1,NMWYLSKOGUIAIA-UHFFFAOYSA-N
rxn:3:48101:31762:138124,CC(C)n1cncc1-c1cn(-c2cccc(OCC(=O)NC(C)(C)C(C)C)c2)nn1,ITHDTTUYBLCLAF-UHFFFAOYSA-N
rxn:3:59820:39087:132456,Cc1ccc2c(c1)C(NC(=O)c1cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c1)CC(C)(C)CC2,YGVZCBPUDUUALO-UHFFFAOYSA-N
rxn:2:156874:148048,CCOc1ccc(-c2nnnn2CC)cc1NC(COC)c1ccc2cc(OC)ccc2n1,SISOBJLQLNAMMV-UHFFFAOYSA-N
rxn:2:120962:103768,Cc1cc(NC2CC(C)c3c(C)cccc32)ncc1C(F)(F)c1nnn[nH]1,LMFPULWYBSFDBN-UHFFFAOYSA-N
rxn:2:136802:146106,Cc1cc(C(C)Nc2cnc3ncccn23)ccc1-c1cnc2ncccn12,PXTXPAJSPZRLKO-UHFFFAOYSA-N
rxn:2:114340:150227,COc1ccc(-c2ccc(C(C)Nc3cccc4n[nH]c(=O)cc34)c(=O)[nH]2)c(OC)c1,JFOYWFWIXOOTQL-UHFFFAOYSA-N
rxn:2:72326:161836,Cc1cc(C(C)C)ncc1NC(C)c1ccc(-c2ccc3cc[nH]c3c2C)cn1,MLSPKRMFFCAHSG-UHFFFAOYSA-N
rxn:2:144863:79435,Cc1ccc(C(C)C)cc1-c1[nH]nc(CNC2c3cn[nH]c3CCC2C)c1C,IUOWZKRYQBAVPE-UHFFFAOYSA-N
rxn:2:121618:162238,COc1cc2c(cc1-c1ccc3c(cnn3C)c1)CCC2Nc1n[nH]c(=O)c2[nH]ccc12,OUKPHZYCWYOYTI-UHFFFAOYSA-N
rxn:2:72054:107573,CCC(C)c1ccc2c(c1)C(Nc1nnc(CC(C)C)cc1C)CCC2,MLRQSYMGATVKBD-UHFFFAOYSA-N
rxn:2:93970:79435,COc1cc(C(C)C)ccc1C(F)(F)CNC1c2cn[nH]c2CCC1C,DNQYLSLYOLWLGS-UHFFFAOYSA-N
rxn:2:153842:80745,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2cnn3c2CCC3)cc1,AMVSRUAXIMMWTI-UHFFFAOYSA-N
rxn:2:138615:169840,CCCn1nnnc1NC(C)c1ccc(-c2coc3ccccc23)c(C)c1,ALVYLSSMFSNRGB-UHFFFAOYSA-N
rxn:2:138879:82442,COc1ncc(C(C)Nc2n[nH]c(=O)n3nc(C)nc23)n2cnnc12,ABQFFZCKHFAHAK-UHFFFAOYSA-N
rxn:2:130925:146521,Cc1ccn2c(C(C)C)nnc2c1NC(C)c1ccc(-c2ccc3c(c2)c(C)nn3C)cn1,OZLOFJKXSONZDE-UHFFFAOYSA-N
rxn:2:69594:171602,CC(C)c1ccc(NC(C)c2ccc(-c3ccc4ncccc4c3)cc2)c(=O)n1C1CC1,COBRCGUKGLDXTI-UHFFFAOYSA-N
rxn:2:165900:161370,Cc1ccc(-c2nncn2C2CC2)cc1NC(C)c1ccc(-c2ccc3ocnc3c2)cn1,IBIWZDGAZXOXKA-UHFFFAOYSA-N
rxn:2:112676:150136,COCCOc1cccc(-c2ccc3c(c2)C(Nc2nnn(C(C)C)c2C2CC2)CCC3)c1,DVUOCQGBXOLYAA-UHFFFAOYSA-N
rxn:2:113387:171841,Cc1c(-c2ccc3c(c2)CCCC3Nc2cccc3c(=O)[nH]n(C)c23)ccc2[nH]ncc12,KOVUYMPKCWAOMU-UHFFFAOYSA-N
rxn:2:131421:79435,COc1ccc(C(C)C)cc1C(F)(F)CNC1c2cn[nH]c2CCC1C,NJNOIAWJNASSAZ-UHFFFAOYSA-N
rxn:2:87213:118558,CCc1c(C(C)CC)n[nH]c1NC1CC(C)(C)Cc2c1cc(C)n2C(C)(C)C,AUBNFQQFYHPRMO-UHFFFAOYSA-N
rxn:2:68960:171099,CCc1cc(C)cc(CC)c1-c1cccc2c1CCCC2Nc1n[nH]c(=O)n1C,ZWCWKILWZGZIHM-UHFFFAOYSA-N
rxn:2:138879:168910,CC(=O)n1ncc2c(-c3cccc(C(C)Nc4n[nH]c(=O)n5nc(C)nc45)n3)cccc21,UEIKKUZFNJRZLE-UHFFFAOYSA-N
rxn:2:139209:172702,Cc1ccc(C)c(-c2ccc(CCC(C)Nc3n[nH]c(=O)[nH]3)cc2)c1,NQPJWXDHMYLURF-UHFFFAOYSA-N
rxn:2:70047:82007,CCc1c(C(C)C(C)C)n[nH]c1NC(COC(C)(C)C)c1cccc(C)c1,RZODBDOWXNDQGY-UHFFFAOYSA-N
rxn:2:168605:119011,C=C=Cc1cc(C(C)Nc2cc(=O)[nH]n2C(C)c2ccc(C(C)C)cc2)ccc1OC,OKBGWHIOLFMWDM-UHFFFAOYSA-N
rxn:2:146232:109244,Cc1ccc(OCCc2cc(NC(c3cn[nH]c3)C(C)C)on2)cc1C,UCVWDEYNSPZBOE-UHFFFAOYSA-N
rxn:2:84345:111389,Cc1cc(NC(c2cnn[nH]2)C2CC2)c2occc2c1,SKEJTHDOSKCLFR-UHFFFAOYSA-N
rxn:2:82294:145744,Cc1cc(C)c2nncc(NC(C)c3ccc(-c4ncnc5[nH]c(C)cc45)c(C)c3)c2c1,RGPOUHROXMHJRD-UHFFFAOYSA-N
rxn:2:101839:79435,CCc1cc(C)cc(CC)c1C(F)(F)CNC1c2cn[nH]c2CCC1C,CAPBSKLBWPXZFJ-UHFFFAOYSA-N
rxn:2:110360:171471,CC(C)Cc1ccc(-c2ccc(C(C)Nn3c(=O)[nH][nH]c3=O)cc2)cc1,XXRVDHJOSZUEET-UHFFFAOYSA-N
rxn:2:95030:150227,COc1ccc(-c2ccc(C(C)Nc3cccc4c(=O)[nH]ncc34)c(=O)[nH]2)c(OC)c1,JNKKSGQMDQDXQE-UHFFFAOYSA-N
rxn:2:165314:158674,CCOc1ccc(C(C)n2[nH]c(=O)cc2NC(CC)c2ccc(-c3ccn(C4COC4)n3)cc2)cc1,PAYKQZUFLKKAHI-UHFFFAOYSA-N
rxn:2:80980:173020,Cc1cc(C(C)Nc2ncnc3occc23)ccc1-c1cncc(C2CC2)c1,RRHTYKMRVBBRNO-UHFFFAOYSA-N
rxn:2:98047:83458,CCn1nnnc1NC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C,JXMXBCREALMQBS-UHFFFAOYSA-N
rxn:2:154455:150003,COc1ccccc1-c1nc(C(C)Nc2ccc3nc(N4CCOCC4)oc3c2)[nH]c1C,FIMDCAJWEZWDCI-UHFFFAOYSA-N
rxn:2:90428:169560,CCc1cccc2c(C(CCC(C)C)Nc3nnn(C(C)C)c3C(C)C)c[nH]c12,XKFGRYZLXGWEKA-UHFFFAOYSA-N
rxn:2:81971:170641,Cc1[nH][nH]c(=O)c1NC1CCc2cc(-c3cc(C)c4ncccc4c3)ccc2C1,MCQRQQPBTKVGHW-UHFFFAOYSA-N
rxn:2:139863:162703,COc1ccc2c(c1)CCC(c1ccccc1)C2Nc1[nH]nc(C(C)C(C)C)c1C,JRSQQRVYULDWLR-UHFFFAOYSA-N
rxn:1:60111:1286,O=C(O)c1ccnc(NCc2cn(I)nn2)c1F,MLWIENWLJFTSEJ-UHFFFAOYSA-N
rxn:1:42534:2168,CNC1(C(=O)c2cn(CC#Cc3cc(Cl)cc(F)c3O)nn2)CCCC1,XXPWGEIHHQRYRU-UHFFFAOYSA-N
rxn:1:43669:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3ccc(Br)cc3O)nn1)C2,KLRWPBLOTNUDBV-UHFFFAOYSA-N
rxn:1:62374:31811,CC(N)c1ccc(-c2cn([C@H](C)c3ccccc3Br)nn2)cc1Cl,XEABOFJJAGEKDO-PIJUOVFKSA-N
rxn:1:59974:18240,CN[C@@H](C)Cn1cc(Cn2ncc(C3CC3)c2I)nn1,ASTGJYACVVGHGL-VIFPVBQESA-N
rxn:1:64426:22698,CCc1cc(I)n(-c2cncc(-c3cn(CC4CC(=O)N(c5ncc(Br)cc5O)C4)nn3)c2)n1,XIQXTQQDXAUSSN-UHFFFAOYSA-N
rxn:1:63084:32494,C[C@H](N)c1ccc(-c2cn([C@@H](C)c3ccccc3Br)nn2)cc1Cl,XEABOFJJAGEKDO-RYUDHWBXSA-N
rxn:1:62374:31229,C[C@H](c1ccccc1Br)n1cc(-c2cc(Cl)cn3cncc23)nn1,FMAVYKLIHKNCSD-LLVKDONJSA-N
rxn:1:52102:36152,COc1cccc(C)c1-c1ccc(-c2cn(CC(C)(O)CBr)nn2)nc1,HTGUHOYHDJKRBY-UHFFFAOYSA-N
rxn:1:59853:32306,C[C@@H]1CNC[C@@H]1n1cc(Cn2nc(Cl)cc2I)nn1,COOHLZYNUOFCRB-APPZFPTMSA-N
rxn:1:43668:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3cc(Br)ccc3O)nn1)C2,XLTRAWBXURYOAR-UHFFFAOYSA-N
rxn:1:43699:2066,CCc1cc(Br)ccc1C#CCn1cc(CC(=O)C2(N)CCC2)nn1,NFHPBLNMILPVRI-UHFFFAOYSA-N
rxn:1:53084:18240,Ic1c(C2CC2)cnn1Cc1cn(C2CC3CCCC(C2)N3)nn1,DMZBNIPMUNUYAW-UHFFFAOYSA-N
rxn:1:45448:24183,NCCCC(c1cn(-c2cc3cc(Br)c(OCC(=O)O)cc3oc2=O)nn1)C(F)(F)F,AXJDCFUVSQSBGU-UHFFFAOYSA-N
rxn:1:59847:7439,C[Si](C)(CCCCl)c1cn([C@@H]2CCCCC[C@H]2I)nn1,IBFQAHIWRZZMBI-CHWSQXEVSA-N
rxn:1:59847:30323,CC(C)n1ccc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)n1,UCYUCXVGGSYPAI-IUODEOHRSA-N
rxn:1:63084:31229,C[C@@H](c1ccccc1Br)n1cc(-c2cc(Cl)cn3cncc23)nn1,FMAVYKLIHKNCSD-NSHDSACASA-N
rxn:1:40229:2770,COc1c(F)cc(Br)cc1-c1cn(CC=Cc2cnc(O)cc2C)nn1,SOMWWVIZPJFENP-UHFFFAOYSA-N
rxn:1:62374:32494,C[C@H](N)c1ccc(-c2cn([C@H](C)c3ccccc3Br)nn2)cc1Cl,XEABOFJJAGEKDO-NWDGAFQWSA-N
rxn:1:56080:2763,NCC1(Cn2cc(-c3cc(Cl)cc(Br)c3O)nn2)CC1,HZHSGCWCMUAQGA-UHFFFAOYSA-N
rxn:1:49437:5164,Cc1c(Br)cccc1C(C)Cc1cn(C2(CI)CCNCC2)nn1,RQJNPVPKDDKZBQ-UHFFFAOYSA-N
rxn:1:62863:14011,O=C(CCl)Nc1nonc1-n1cc(-c2ccc(OCC3CC3)c(Cl)c2)nn1,CFFNPNOZXVRQCO-UHFFFAOYSA-N
rxn:1:57482:1582,NC(c1cn(CCCc2c(Br)cncc2Br)nn1)C1CC1,LYCOXCAYAWMALW-UHFFFAOYSA-N
rxn:1:63084:31811,CC(N)c1ccc(-c2cn([C@@H](C)c3ccccc3Br)nn2)cc1Cl,XEABOFJJAGEKDO-KIYNQFGBSA-N
rxn:1:42532:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3cc(F)cc(Cl)c3O)nn1)C2,IWINHQKDKZVRCL-UHFFFAOYSA-N
rxn:1:51452:3595,CC(C)c1cc(I)cc(C#N)c1OCc1cn(C2CC(=O)CCC2(C)C)nn1,QXZQEPFKVFTNKC-UHFFFAOYSA-N
rxn:1:42145:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3cc(Cl)ccc3O)nn1)C2,MHFTXWGRYAZHEW-UHFFFAOYSA-N
rxn:1:62863:22481,O=C(CCl)Nc1nonc1-n1cc(-c2cccc(Cn3ncc(C4CC4)c3I)c2)nn1,QXKUMSWNCIFXGD-UHFFFAOYSA-N
rxn:1:42029:28851,Cc1ccc(-n2cc(-c3ccccc3C3C(CC(=O)O)C3(F)F)nn2)cc1I,XIWZAXFXISGSID-UHFFFAOYSA-N
rxn:1:42146:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3ccc(Cl)cc3O)nn1)C2,PJYYINSPRYROSN-UHFFFAOYSA-N
rxn:1:55201:2150,NC(Cc1cn(CC2CC2c2ccc(Br)cc2Cl)nn1)C(=O)C1CCC1,VYHLCTIGEKJZKP-UHFFFAOYSA-N
rxn:1:44511:36152,COc1cccc(C)c1-c1ccc(-c2cn(CC(O)CCl)nn2)nc1,UJMUAZNYLMTUKW-UHFFFAOYSA-N
rxn:1:62374:31500,C[C@H](c1ccccc1Br)n1cc(-c2ccc([C@@H](C)N)c(Cl)c2)nn1,XEABOFJJAGEKDO-VXGBXAGGSA-N
rxn:1:42534:9327,CC1=CC2CC1C(C(O)c1cn(CC#Cc3cc(Cl)cc(F)c3O)nn1)C2,FJFHZXNGDWXLTK-UHFFFAOYSA-N
rxn:1:41518:6165,OCC(Cc1cn(CC=Cc2ccccc2CCl)nn1)C1CC1,GCZYVKNNFOTSNR-UHFFFAOYSA-N
rxn:5:180882:226462:223324,C#Cc1cc(-c2cc3ncn(CC)c3cc2F)ccc1-c1cc(C)c2cn[nH]c2c1,UFPZDPYIIHOLHD-UHFFFAOYSA-N
rxn:5:199275:225580:223456,CCn1cc(-c2cccc(-c3ccc4c(C)cc(-c5ccc(=O)[nH]n5)nc4c3C)c2)cn1,VNHRJDDTKJTACN-UHFFFAOYSA-N
rxn:5:198237:226134:228537,Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1cccc2occc12,NQPHYQOYJUWDFS-UHFFFAOYSA-N
rxn:5:180880:223456:228368,C#Cc1cc(-c2ccc(=O)[nH]n2)cc(-c2cccc([N+](=O)[O-])c2C)c1,DXTSKVZUTIVQNL-UHFFFAOYSA-N
rxn:5:199098:226955:223456,Cc1ccc(-c2ccc3c(-c4ccc(=O)[nH]n4)ccnc3c2C)c2ncccc12,RKQCUGUPJLBZBA-UHFFFAOYSA-N
rxn:5:181431:227130:223456,COc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1ccc(-c2ccoc2)cc1,GYWMBYPYRKJPPM-UHFFFAOYSA-N
rxn:5:180877:228131:223248,C#Cc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(F)cc(CC#N)c2)c1,PNMZYNGQQIQTPU-UHFFFAOYSA-N
rxn:5:197427:226693:223456,COc1ccc2c(-c3ccc(-c4ccoc4)nc3F)c(-c3ccc(=O)[nH]n3)cnc2c1,JTLBIFDTRPLOES-UHFFFAOYSA-N
rxn:5:196356:223456:228840,Cc1c(F)ccc(F)c1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)ccn2)cc1,HJELUKVGRQUJJY-UHFFFAOYSA-N
rxn:5:178712:223456:227397,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccnc(-c2ccco2)c1,BNBHDQNWAMROGL-UHFFFAOYSA-N
rxn:5:198230:227828:223086,Cc1cc(-c2cc3[nH]ncc3cc2C(F)(F)F)ncc1-c1cccc(C2CC2)c1C,SIHDWWXWYJMTDD-UHFFFAOYSA-N
rxn:5:198430:228510:223248,CC(C)c1ccccc1-c1cc(-c2cnc3[nH]c(=O)ccc3c2)cc2ncoc12,AVFQAOZPBAAIHX-UHFFFAOYSA-N
rxn:5:194946:223315:226923,Cc1cc(C2CC2)c(C)cc1-c1cccc(-c2c(C)ccc3[nH]ncc23)c1C#N,MRLKXCKGQXWQNH-UHFFFAOYSA-N
rxn:5:191908:227130:223456,Cc1c(-c2ccc(-c3ccoc3)cc2)cc(CC#N)cc1-c1ccc(=O)[nH]n1,QUJASANPXJOHFC-UHFFFAOYSA-N
rxn:5:177191:223164:223456,O=C(Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(NC2CC2)c1)C1CC1,QQBDXPRQWYHKGJ-UHFFFAOYSA-N
rxn:5:199098:228009:223456,Cc1c(-c2ccc(C3CC3)c(F)c2)ccc2c(-c3ccc(=O)[nH]n3)ccnc12,PGGDMXXCKSNWTE-UHFFFAOYSA-N
rxn:5:194934:228132:228593,C#Cc1nc(-c2ccncc2C2CC2)ccc1-c1cccc(CC#N)c1F,NOGVHEVYDWDOLE-UHFFFAOYSA-N
rxn:5:182849:225515:223456,CC1(C)COc2cccc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3C(=O)CC4)c2OC1,DSAQAHJMDNOUHY-UHFFFAOYSA-N
rxn:5:179863:225595:223456,C#Cc1ccc(-c2cc(-c3ccc(F)c(CN4CCCC4)c3)cc(-c3ccc(=O)[nH]n3)c2)cc1,SXUHXRGGGLIWRF-UHFFFAOYSA-N
rxn:5:196356:223456:227199,CN1C(=O)Cc2ccc(-c3ccc(-c4cc(-c5ccc(=O)[nH]n5)ccn4)cc3)cc21,NQERTNQDLVQYMB-UHFFFAOYSA-N
rxn:5:195526:228753:223456,CCc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(F)c1C#N,XQEUIIXYGCLSGH-UHFFFAOYSA-N
rxn:5:194934:226320:228593,C#Cc1nc(-c2ccncc2C2CC2)ccc1-c1cc(C2(C#N)CC2)ccc1F,NGXUJFUWQAIVCG-UHFFFAOYSA-N
rxn:5:182891:228763:227036,CCc1c(F)cncc1-c1cccc2c1CCC2c1cc(C2CC2)ccc1C#N,RVLNSZQKRWYRMD-UHFFFAOYSA-N
rxn:5:180413:222417:223365,Cc1cc(-c2cc3[nH]ncc3cc2F)c(C)cc1C(=O)c1ccc(-c2cnc(=O)[nH]c2C(C)C)cc1,KUJJHZCRRKXQHO-UHFFFAOYSA-N
rxn:5:195525:228165:223375,CCOc1ccc(F)c(-c2cnc(-c3cc(F)cc4[nH]ncc34)cc2CC)c1,LVFYMKGIHWMIJE-UHFFFAOYSA-N
rxn:5:191553:223248:228123,CCOc1cncc(C)c1-c1cc(OC)c(C#N)cc1-c1cnc2[nH]c(=O)ccc2c1,ILMQGEZAJMSJLZ-UHFFFAOYSA-N
rxn:5:196403:223456:223214,O=C1NCCc2cc(-c3ccc(-c4cncc(-c5ccc(=O)[nH]n5)c4)cc3)ccc21,MJCJNLXSIOHQMR-UHFFFAOYSA-N
rxn:5:198672:223456:223378,O=c1ccc(-c2ccc3ccc(-c4cnc5c(c4)NCCO5)cc3n2)n[nH]1,PSXVACMPRQBOIM-UHFFFAOYSA-N
rxn:5:198645:227947:223365,Cc1cc(C#N)cc(C)c1-c1cnc2cc(-c3cc4[nH]ncc4cc3F)ccc2c1,QNZMEKPZLLWMKZ-UHFFFAOYSA-N
rxn:5:194934:226051:227280,C#Cc1nc(-c2cc(C#N)ncc2C(C)C)ccc1-c1c(OC(F)(F)F)ccc(F)c1F,AIJZKRGGGRPRSG-UHFFFAOYSA-N
rxn:5:198235:223329:223324,Cc1cnc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(C)ccc2cn[nH]c12,XCMUXTUGULMVLJ-UHFFFAOYSA-N
rxn:5:196771:223456:227066,Cc1ccccc1-c1cnc(-c2ccc(=O)[nH]n2)cc1-c1cccc(C(=O)C2CC2)c1,ASBLWAFDKSQZSI-UHFFFAOYSA-N
rxn:5:198230:228547:223324,CCCc1ccncc1-c1cnc(-c2cc(C)c3cn[nH]c3c2)cc1C,HLENFZFJGRCGSQ-UHFFFAOYSA-N
rxn:5:182636:223324:228597,Cc1cccc(C#N)c1-c1ccc(-c2cc(C)c3cn[nH]c3c2)c2occc12,ZZPZAJZFOFNXRZ-UHFFFAOYSA-N
rxn:5:181284:223456:227964,CCc1cc(-c2cncc(C3(C)CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,JZBHEEBGIOMONB-UHFFFAOYSA-N
rxn:5:198235:223321:223324,Cc1cnc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccc(C)c2[nH]ncc12,KHHCBIIPAFCHDI-UHFFFAOYSA-N
rxn:5:180882:223456:223427,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccccc1/C=N/O,HVLSGKNWBGTJEX-UDWIEESQSA-N
rxn:5:181431:226921:223456,COc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(C2CC2)c(C)cc1C,FJNGAXSLTSEVLC-UHFFFAOYSA-N
rxn:5:182898:223456:225802,O=c1ccc(-c2cc3c(c(-c4ccc(OC5CCCC5)nc4F)c2)CCC3)n[nH]1,VHQZCLSMNAMJHQ-UHFFFAOYSA-N
rxn:2:153842:154765,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCC(C)(C)c3ccc(-c4cnoc4C)cc32)cc1,TYRSYHRBRPQWJK-UHFFFAOYSA-N
rxn:2:87213:142584,CCc1c(C(C)CC)n[nH]c1NC1c2ccccc2-c2ccc(-c3ccnn3C)cc21,UGTPNSMHULRNKP-UHFFFAOYSA-N
rxn:2:165196:101242,CC(OCC(Nc1ccc2c(c1)-n1nnnc1C(C)(C)O2)c1ccco1)c1ccccc1,ZPWOPNSJOAYTLC-UHFFFAOYSA-N
rxn:2:92424:166915,CCOc1cc(C)c(-c2ccnc(C(C)Nc3cnnc4cc(OC)ccc34)c2)cn1,ZDQIUKITERFNQG-UHFFFAOYSA-N
rxn:2:101839:68086,CCc1cc(C)cc(CC)c1C(F)(F)CNC1c2cnn(C)c2CC1C,HSQHVSQFQKZMRR-UHFFFAOYSA-N
rxn:2:101839:109244,CCc1cc(C)cc(CC)c1C(F)(F)CNC(c1cn[nH]c1)C(C)C,OQMYZUVDOKKVTP-UHFFFAOYSA-N
rxn:2:165196:137695,CC(CCc1ccccn1)C(Nc1ccc2c(c1)-n1nnnc1C(C)(C)O2)c1ccccc1,RYLBNMOMBUWAKW-UHFFFAOYSA-N
rxn:2:147486:154232,CCC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)c1ccc2c(C)cc(=O)oc2c1,NLLYSNMVXWWUEX-UHFFFAOYSA-N
rxn:2:130370:172107,COc1cccc(-c2cc(C(C)Nc3cc(=O)c4[nH]nnc4[nH]3)ccc2C)c1C,VEMQCWSSYCGVNH-UHFFFAOYSA-N
rxn:2:86056:79435,COc1ccc(C(F)(F)C(C)NC2c3cn[nH]c3CCC2C)c(OC)c1C,OYUZJYCAGPYGCS-UHFFFAOYSA-N
rxn:2:114506:98737,COc1c(C)cc(C(Nc2cc(=O)[nH][nH]2)C(C)C)cc1C,MWGJXEPUDIKWJA-UHFFFAOYSA-N
rxn:2:70970:79435,CC1CCc2[nH]ncc2C1NCC(F)(F)c1cccc([Si](C)(C)C)c1,RRHVVUNFHFJSFW-UHFFFAOYSA-N
rxn:2:91355:156106,CCCn1nnnc1-c1ccncc1NC(C)c1c(OC)cccc1-c1ccc2[nH]ncc2c1,PBLUFSHUTRAXJA-UHFFFAOYSA-N
rxn:2:113864:150663,CCn1nccc1-c1ccc2c(c1)C(Nc1ccccc1-c1nnnn1C1CC1)c1ccccc1-2,TWACXRNVGNUCLU-UHFFFAOYSA-N
rxn:2:72054:100382,Cc1ccc(C(C)C)cc1C(C)Nc1nnc(CC(C)C)cc1C,OUUITKSOTLHBSR-UHFFFAOYSA-N
rxn:2:70109:109244,CC(C)C(Nc1cccc2c1CCC21CC1)c1cn[nH]c1,MLZHBYWHTJBOKK-UHFFFAOYSA-N
rxn:2:139991:162005,CCCC(NC(C)c1ncc(-c2cc3cccc(OC)c3[nH]2)cc1OC)c1nnn[nH]1,DELZFCXJOGFEBI-UHFFFAOYSA-N
rxn:2:148549:153014,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(C)c1ccc(C)c(-c2c[nH]nc2C)c1,PVBKWVNXCDYOQK-UHFFFAOYSA-N
rxn:2:143711:81380,Cc1cc(NC(c2cn[nH]c2)C(C)(C)C)nc2nc3ccccc3n12,HJTOTRUBFAOHHO-UHFFFAOYSA-N
rxn:2:137744:164881,COc1ccc(-c2ccc(C(C)Nc3cc(=O)[nH]n3CC3CC3)nc2)c(OC)c1C,HYRGXHNYXSHDND-UHFFFAOYSA-N
rxn:2:142172:78670,CCc1c(C2CCC2)n[nH]c1NC1CC(C)(C)Cc2c1cc(C)n2C1CCC1,XKZPWTOWPKLILX-UHFFFAOYSA-N
rxn:2:165196:95801,Cc1cc(C(C)Nc2ccc3c(c2)-n2nnnc2C(C)(C)O3)ccc1-c1cc[nH]c1,BZYYWCFOIOGZKS-UHFFFAOYSA-N
rxn:2:157363:169290,CCCc1ccc(-c2ccc(C(CC)Nc3cc(=O)[nH]n3Cc3cc(C)c(OC)c(C)c3)o2)cc1,ILTBFHKZMVVROZ-UHFFFAOYSA-N
rxn:2:81971:149757,Cc1nn(C)cc1-c1ccc(C2CCC(Nc3c(C)[nH][nH]c3=O)CC2)cc1,HFTZFYFUSIMHKH-UHFFFAOYSA-N
rxn:2:97474:167678,Cc1cc2nccc(NC(C)c3ccc(-c4ccc5ncncc5c4)c(C)c3)c2cc1C,VSUFYVFWZHJYQW-UHFFFAOYSA-N
rxn:2:163874:109244,CCc1nn(-c2cccc(OC(C)C)c2)cc1NC(c1cn[nH]c1)C(C)C,CESYTPWFCVFIDT-UHFFFAOYSA-N
rxn:2:119257:89884,CC(C)c1cccc2c1OCCCC2Nc1cccn(CCC2CC2)c1=O,GSZJFVHDJUINKI-UHFFFAOYSA-N
rxn:2:160626:164385,CC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1cc2cc(-c3cnn(C4CCOC4)c3)ccc2o1,VMUCJQNKMCAHCR-UHFFFAOYSA-N
rxn:2:152133:172707,c1cc(-c2ccc3c(c2)C(Nc2ncnc4c(C5CC5)c(C5CC5)nn24)CCC3)c2ocnc2c1,GWEHXQBUEYJTJZ-UHFFFAOYSA-N
rxn:2:124087:120084,CC(C)Cn1nnnc1-c1cccnc1NC(C)c1ccccc1C1CCC1,GJYAEIRQXONHNA-UHFFFAOYSA-N
rxn:2:80077:129574,CCc1ccc2c(NC(CC)c3cccc4cnccc34)cnnc2c1,AKXPSVXXPNEPMW-UHFFFAOYSA-N
rxn:2:81212:78108,Cc1cc(OC(C)C)c(C(C)C)cc1C(Nc1nnn[n-]1)C1CC1,LXIYTRNBZSJMJM-UHFFFAOYSA-N
rxn:2:113458:157263,Cc1cc(C(C)NCc2nn(C)c3c2CC(F)C3)ccc1-c1cc(N2CCOCC2)ccn1,LQDVOLMUHKXZJR-UHFFFAOYSA-N
rxn:2:130925:168750,COc1cc2ccc(C(C)Nc3c(C)ccn4c(C(C)C)nnc34)cc2cc1OC,AXNQSDYRIFFKIN-UHFFFAOYSA-N
rxn:2:139209:173227,Cc1cc(Oc2ccc(C(C)Nc3n[nH]c(=O)[nH]3)cc2)ccc1C(C)C,YBLLIMHNGLNBQA-UHFFFAOYSA-N
rxn:2:110843:109244,Cc1cc(C)c2cc(NC(c3cn[nH]c3)C(C)C)cnc2c1,ALIJGHLPJXBLKE-UHFFFAOYSA-N
rxn:3:50803:24137:71676,O=C(NCC1(C2(C3CCC3)COC2)CCC1)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1,NZKCNQDNCJCDQY-RTWAWAEBSA-N
rxn:3:60638:31366:114199,Cc1cc(F)nc(-c2cn(-c3ccc(C(=O)NCC4CC4(C)c4ccco4)c(C)c3)nn2)c1,VRXWGDCPFRSYDJ-UHFFFAOYSA-N
rxn:3:50803:927:70239,CC1Cc2cc(C(NC(=O)c3ccc(-n4cc(CCC(C)(C)C#N)nn4)cc3)C(C)(C)C)ccc2O1,FYXLAZGHIOMHHE-UHFFFAOYSA-N
rxn:3:50803:3846:135283,COc1cc(C)c(C#CCCNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)c(C)c1,ZIRJHKFBWRZPAF-UHFFFAOYSA-N
rxn:3:49517:31762:126389,CCC(C)(CC)NC(=O)C1C(c2ccccc2-n2cc(-c3cncn3C(C)C)nn2)C1(F)F,GUJNQSWEABVAAY-UHFFFAOYSA-N
rxn:3:48101:31762:81370,CC(C)n1cncc1-c1cn(-c2cccc(OCC(=O)NC3(Cc4ccc5c(c4)OCO5)CCC3)c2)nn1,WBQUHRFACMAUAQ-UHFFFAOYSA-N
rxn:3:60338:6155:115197,CC(Cc1ccc2c(c1)CC(C)O2)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,IWMOLJSIYFCDFA-UHFFFAOYSA-N
rxn:3:50803:3846:103335,CC(C)c1ccccc1C#CCCNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,QAFGWLYSROWADG-UHFFFAOYSA-N
rxn:3:50803:808:135283,COc1cc(C)c(C#CCCNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)c(C)c1,IJCPDALHQRWLLT-UHFFFAOYSA-N
rxn:3:40071:2946:93908,CCn1cncc1-c1cn(-c2cccc(C(=O)NCCOC3CCC34CCC43CC3)c2)nn1,FETGVGUWJDVKIZ-UHFFFAOYSA-N
rxn:3:59820:31762:138124,CC(C)n1cncc1-c1cn(-c2cc(C(=O)NC(C)(C)C(C)C)cc(C(F)(F)F)c2)nn1,KXWQAELVIHFNEO-UHFFFAOYSA-N
rxn:3:48101:31762:164096,Cc1ccc2cc(C3(CNC(=O)COc4cccc(-n5cc(-c6cncn6C(C)C)nn5)c4)CC3C)ccc2c1,KYTCZPOMLCRWPI-UHFFFAOYSA-N
rxn:3:60338:24137:96227,CC1(c2ccc3c(c2)OCCCO3)CC1NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)c1,HDIXLXRTOFZYCQ-VFICGRSJSA-N
rxn:3:48101:31762:139822,Cc1cc(C)c2c(c1)OCC2CNC(=O)COc1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,LGSULZAPWMAUOG-UHFFFAOYSA-N
rxn:3:59818:3297:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)c1cc(-n2cc(C3(C)CCC3)nn2)ccc1F,YCKXCFJBGNSHBG-UHFFFAOYSA-N
rxn:3:60368:31762:79879,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)N[C@H](c3ccoc3)C(C)(C)C)c2F)nn1,JJGIAOZDGKXUAQ-JOCHJYFZSA-N
rxn:3:60340:39087:78747,Cc1ccccc1OCCCNC(=O)c1ccc(-n2cc(C3CC3)nn2)c(C)c1,YETXUBGXXZMKAP-UHFFFAOYSA-N
rxn:3:48101:31762:161556,CC(C)n1cncc1-c1cn(-c2cccc(OCC(=O)NCC3CC3c3ccc4c5c(cccc35)CC4)c2)nn1,FMVVDHJSUSFGKG-UHFFFAOYSA-N
rxn:3:60338:11684:127662,CCCCc1cn(-c2cc(C(=O)N[C@@H]3C[C@H]3COc3ccccc3C)ccc2C(F)(F)F)nn1,QRERUFPAWZAHMS-GHTZIAJQSA-N
rxn:3:59820:12104:139568,CCc1cn(-c2cc(C(=O)NC3CCCC3OC3CCCC(C)C3)cc(C(F)(F)F)c2)nn1,XYRDTLGVBGEDRV-UHFFFAOYSA-N
rxn:3:60638:12104:138951,CCc1cn(-c2ccc(C(=O)NCC3(Cc4coc5ccccc45)COC3)c(C)c2)nn1,JEEUHDHPWOAESA-UHFFFAOYSA-N
rxn:3:50803:8716:135283,COc1cc(C)c(C#CCCNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)c(C)c1,QOLOIJUXBANYRI-UHFFFAOYSA-N
rxn:3:59820:8716:122831,Cc1ccccc1C(C)CCNC(=O)c1cc(-n2cc(C3CC3(F)F)nn2)cc(C(F)(F)F)c1,YHKUBEIHNOLPSM-UHFFFAOYSA-N
rxn:3:60368:31762:110822,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)N[C@@H](c3ccoc3)C(C)(C)C)c2F)nn1,JJGIAOZDGKXUAQ-QFIPXVFZSA-N
rxn:3:50803:39269:118461,COc1cccc(CCNC(=O)c2ccc(-n3cc(C4CCC4)nn3)cc2)c1C,PJYYWXGQEXABEF-UHFFFAOYSA-N
rxn:3:60638:2758:128154,CCC(CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1C)Cc1ccco1,AZIQXMALPYBWMU-UHFFFAOYSA-N
rxn:3:60338:11684:83673,CCCCc1cn(-c2cc(C(=O)Nc3cc(C)ccc3C3C4CC5CC(C4)CC3C5)ccc2C(F)(F)F)nn1,HEOQHOIURKMAHF-UHFFFAOYSA-N
rxn:3:60580:31477:93130,C=CC[C@@H](C(=O)NOC(C)(C)CC)n1cc(-c2cc(C)c(F)cc2F)nn1,NIJOZZUPWMYEPI-KRWDZBQOSA-N
rxn:3:60638:23186:136863,Cc1ccc(C(C)C)c(OCC(NC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2C)C(C)(C)C)c1,BIZLJBLIJARWII-XSSWLBODSA-N
rxn:3:50803:32083:130473,C=C1CC(c2cn(-c3ccc(C(=O)NC(C)(C)C(F)c4ccccc4)cc3)nn2)C1,SYQHJECTQZLFMU-UHFFFAOYSA-N
rxn:3:50803:2758:110574,COc1ccc(C2C3CCC(C3)C2NC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)cc1,BDBVODXCCMPNKG-UHFFFAOYSA-N
rxn:3:60338:32083:134026,C=C1CC(c2cn(-c3cc(C(=O)Nc4cc(C)ccc4C4CCCCC4C)ccc3C(F)(F)F)nn2)C1,SABIGLNDYSBEMZ-UHFFFAOYSA-N
rxn:3:50803:2758:139729,Cc1cc2c(cc1CC1(CNC(=O)c3ccc(-n4cc(CC(F)F)nn4)cc3)CC1)OCCO2,KTTRIRDZPBQFRC-UHFFFAOYSA-N
rxn:3:59818:3205:133174,Cc1ccc2c(c1C)C(NC(=O)c1cc(-n3cc(CC4CC(F)(F)C4)nn3)ccc1F)CC2,KYOBSWVJAXAHJG-UHFFFAOYSA-N
rxn:3:49156:38894:106620,CCOC1(CNC(=O)C(COC)n2cc(-c3cc(C)ccc3F)nn2)CC1,CGOFFORXXPFCPI-UHFFFAOYSA-N
rxn:3:48101:31762:135584,COc1ccccc1C1(CNC(=O)COc2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2)COC1,JJLXTDMXMNWPKP-UHFFFAOYSA-N
rxn:3:50803:3846:74397,CC(CNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1)CC1(C(C)(C)C)COC1,UDOOOWVCKSSTQZ-UHFFFAOYSA-N
rxn:3:46256:28576:142033,CONC(=O)c1ccc(C=CCCn2cc(C3(c4cccc(F)c4)CCC3)nn2)c(C)c1,JKCODIIIZKAXHT-UHFFFAOYSA-N
rxn:3:50803:28725:139244,CCc1ccc(CCC(NC(=O)c2ccc(-n3cc([C@H]4C[C@@H](C#N)C4)nn3)cc2)C(C)(C)C)cc1,YGZUQYLWTRSBLI-PAZKDMBFSA-N
rxn:5:194934:225796:223365,C#Cc1nc(-c2cc3[nH]ncc3cc2F)ccc1-c1ccc(-n2ccnc2)cc1OC,KRBTZYCDWXJUOQ-UHFFFAOYSA-N
rxn:5:198230:227149:223324,Cc1cc(-c2cc(C)c3cn[nH]c3c2)ncc1-c1c(C)ccc2c1cnn2C,IBFXLLWQGMOWJG-UHFFFAOYSA-N
rxn:5:196087:223324:227028,Cc1cc(-c2cc(-c3cccc(C4(C#N)CC4)c3)c(C(C)C)cn2)cc2[nH]ncc12,CLJPUUSELZMMRU-UHFFFAOYSA-N
rxn:5:196340:228678:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1ccnn1CC(C)C,XIZPFKMEHVMEHB-UHFFFAOYSA-N
rxn:5:198237:226134:228065,Cc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1ccc2onc(C)c2c1,CTHDUHOYGRHMET-UHFFFAOYSA-N
rxn:5:178713:223329:223324,C#CCc1cc(-c2cc(C)c3cn[nH]c3c2)ccc1-c1c(C)ccc2cn[nH]c12,UNDPJFWBLBQQGR-UHFFFAOYSA-N
rxn:5:180662:225939:223456,COC(=O)C1=Cc2cc(-c3ccc(=O)[nH]n3)cc(-c3cnc(C(F)(F)F)c(C(C)C)c3)c2OC1,FGXXITQOCDLAHB-UHFFFAOYSA-N
rxn:5:192084:225515:223456,CC1(C)COc2cccc(-c3ccc(C4(C#N)CC4)c(-c4ccc(=O)[nH]n4)c3)c2OC1,JLBZZLZNLHLALW-UHFFFAOYSA-N
rxn:5:198235:228065:223324,Cc1cnc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccc2onc(C)c2c1,HUDHTKQZEARKFG-UHFFFAOYSA-N
rxn:5:198235:228980:223324,C#Cc1cccc(-c2cc(-c3cc(C)c4cn[nH]c4c3)ncc2C)c1,OYENMZXDZIOECM-UHFFFAOYSA-N
rxn:5:194934:223244:225602,C#Cc1nc(-c2cc(C3(C#N)CCC3)ccc2F)ccc1-c1cc2cn[nH]c2cc1OC,JMVLKCDBOPNRMT-UHFFFAOYSA-N
rxn:5:198235:223086:223324,Cc1cnc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cc2[nH]ncc2cc1C(F)(F)F,OZRYQWMMGWDUPP-UHFFFAOYSA-N
rxn:5:195913:223456:223427,O=c1ccc(-c2cc(-c3ccc(-c4ccccc4/C=N/O)cc3)no2)n[nH]1,VYCWNVHZRMORPV-CIAFOILYSA-N
rxn:5:199092:223456:228483,Cc1cc(-c2ccc(=O)[nH]n2)c2nccc(-c3ccc([N+](=O)[O-])cc3F)c2c1,VYCQJIQQPMRIRQ-UHFFFAOYSA-N
rxn:5:180882:226219:223324,C#Cc1cc(-c2ccc3ccc(C)nc3c2F)ccc1-c1cc(C)c2cn[nH]c2c1,IFFHGIAHGVSWRJ-UHFFFAOYSA-N
rxn:5:198235:228415:223324,Cc1cnc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cc(F)ccc1C(F)F,UQOAUIPOYLGVCD-UHFFFAOYSA-N
rxn:5:182653:227057:223324,COc1cccc(-c2coc3c(-c4cc(C)c5cn[nH]c5c4)cccc23)c1C1CC1,IMZNAFKADYQCKY-UHFFFAOYSA-N
rxn:5:195464:226320:226135,Cc1cc(-c2cc(C3CC3)c(C#N)cc2C)c(C#N)c(-c2cc(C3(C#N)CC3)ccc2F)c1,LWMBDKAZKSGZJG-UHFFFAOYSA-N
rxn:5:177279:227369:223248,CC(C)COc1cccc(-c2cnc3[nH]c(=O)ccc3c2)c1-c1cc(F)ccc1OC1CC1,CRTCKBXJTVNSJC-UHFFFAOYSA-N
rxn:5:197761:223456:223209,COc1cccc2cc(-c3cc4c(C(C)C)ccc(-c5ccc(=O)[nH]n5)c4cn3)[nH]c12,DTFDLJCXNMYYRS-UHFFFAOYSA-N
rxn:5:198495:223456:226059,CC(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2=CC(=O)N=3)c(C(C)C)c1,UKGTVCQVMKKKDP-UHFFFAOYSA-N
rxn:5:195525:228132:228719,CCc1cc(-c2cc(C#N)ncc2C)ncc1-c1cccc(CC#N)c1F,TZIDZDNMTADURX-UHFFFAOYSA-N
rxn:5:199055:228100:223456,CCCn1nc(C)c(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2)c1C,ADRIFRVPSUDGSW-UHFFFAOYSA-N
rxn:5:177000:223456:226329,CCOc1ccc(-c2ccc(=O)[nH]n2)c(OC)c1-c1ccc(C2(C#N)CC2)c(F)c1,NNUMDHIBALOTRK-UHFFFAOYSA-N
rxn:5:198749:223456:226956,Cc1ccnc2c(-c3ccc4ncc(-c5ccc(=O)[nH]n5)cc4c3)cccc12,BARFJWYHYGOQKE-UHFFFAOYSA-N
rxn:5:198122:223456:227900,CC(C#N)c1ccccc1-c1ccc(-c2ccc(=O)[nH]n2)nc1,LZTOSBRILNWTEF-UHFFFAOYSA-N
rxn:5:195528:227107:223459,CCc1cnc(-c2cc(C)cc(C3CC3)c2F)cc1-c1[nH]ncc1C,GYNLPQYDCRGJOJ-UHFFFAOYSA-N
rxn:5:176752:227704:223248,CCCOc1ccc(-c2cc(C(F)F)ncc2OC)c(-c2cnc3[nH]c(=O)ccc3c2)c1,LTEAIAUBFBISLO-UHFFFAOYSA-N
rxn:5:182641:228625:223456,CCc1ccc(-c2coc3cc(-c4ccc(=O)[nH]n4)ccc23)c(F)c1,SFIDVRRVUPQBEH-UHFFFAOYSA-N
rxn:5:199275:227357:223456,CCC(=O)c1cc(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2C)ccc1F,MWIXNHSTYWKCDI-UHFFFAOYSA-N
rxn:5:176757:227704:223248,CCCOc1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C(F)F)ncc2OC)c1,YGSMDCXVLUDHRN-UHFFFAOYSA-N
rxn:5:199082:223456:225608,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(Oc2ccccn2)cc1,BYYZHJLBPDSLSB-UHFFFAOYSA-N
rxn:5:194936:223369:227828,C#Cc1ncc(-c2cc(F)c3cn[nH]c3c2)cc1-c1cccc(C2CC2)c1C,ZQZHGULTHJPQNR-UHFFFAOYSA-N
rxn:5:194941:223329:223324,Cc1ccc2cn[nH]c2c1-c1ccc(C#N)c(-c2cc(C)c3cn[nH]c3c2)c1,IBGWGMBMWKNQSB-UHFFFAOYSA-N
rxn:5:199055:223456:226589,Cc1cc(-c2cc(C(F)F)ncc2C(C)C)nc2cc(-c3ccc(=O)[nH]n3)ccc12,XOAWGHWLIBSLIV-UHFFFAOYSA-N
rxn:5:180882:223365:226132,C#Cc1cc(-c2cc3[nH]ncc3cc2F)ccc1-c1ccc(C2(C#N)CC2)cc1C,VKTNENDPRBTIME-UHFFFAOYSA-N
rxn:5:198418:223456:227853,Cn1ccc2c(-c3noc4c(-c5ccc(=O)[nH]n5)cccc34)cccc21,BOPZIDLCKUTWQB-UHFFFAOYSA-N
rxn:2:163724:116789,COc1ccc2c(c1)C(Nc1cc(-c3nnnn3C3CC3)ccc1OC)C(F)(F)CC2,MPLDLOWYWZGCJO-UHFFFAOYSA-N
rxn:2:122047:129807,CC(Nc1cccn(C2CC3(CCC3)C2)c1=O)c1ncccc1C(C)(C)C,OBCQMIVVMFTUHH-UHFFFAOYSA-N
rxn:2:143829:168034,COc1cc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cccc4[nH]ncc34)cc2C)ccc1C,PAELXSDECZITKO-UHFFFAOYSA-N
rxn:2:165560:101242,Cc1cc(NC(COC(C)c2ccccc2)c2ccco2)ccc1-n1nnnc1C1CC1,CHUXKMKVYMELAD-UHFFFAOYSA-N
rxn:2:70109:71009,Cc1c(C(C)Nc2cccc3c2CCC32CC2)cn[nH]c1=O,DAFOUFWSDJROMT-UHFFFAOYSA-N
rxn:2:88851:160321,CC(C)c1cn[nH]c(=O)c1NC(C)n1ncc2c(-c3cccc4c3C(=O)CO4)cccc21,RXCBPKWUBNCTJY-UHFFFAOYSA-N
rxn:2:129172:171841,CCc1nnc2c(NC3CCCc4cc(-c5ccc6[nH]ncc6c5C)ccc43)c(C)ccn12,KXFXEIOTWYIIHR-UHFFFAOYSA-N
rxn:2:97138:122449,CCC(Nc1cccc(O[Si](C)(C)C(C)(C)C)c1)c1nnn[nH]1,LFBLDHOZKBHXEN-UHFFFAOYSA-N
rxn:2:160626:148925,CC(Nc1ccc2c(c1)[nH]c(=O)n2C1CC1)c1ccc(-c2ccc3nn(C)cc3c2)cc1,ILRDORCLNXIDNT-UHFFFAOYSA-N
rxn:2:148549:156234,Cc1cc(C(F)(F)c2nnn[nH]2)c(C)cc1NC(C)c1ccc(-c2nccn3ccnc23)c(C)c1,WDRMUPCWHYNPNL-UHFFFAOYSA-N
rxn:2:165196:69983,CCC(C)(CC)C(Nc1ccc2c(c1)-n1nnnc1C(C)(C)O2)c1ccccc1,XBPUINAWEKFZOI-UHFFFAOYSA-N
rxn:2:112676:169977,CCc1cccc2c(C(Nc3nnn(C(C)C)c3C3CC3)C(CC)CC)c[nH]c12,PQLRTZBUZDRSHU-UHFFFAOYSA-N
rxn:2:138562:153680,COc1ccc(C(Nc2cc(-c3ccc(=O)[nH]n3)[nH]n2)c2cccc(-c3ccnn3C)c2)cc1,BBAYCRKSXKFWJC-UHFFFAOYSA-N
rxn:2:69594:150501,CCn1cnc2cc(-c3ccc4c(c3)C(Nc3ccc(C(C)C)n(C5CC5)c3=O)CC4)ccc21,PMJFEEXWBOXUKP-UHFFFAOYSA-N
rxn:2:69594:154765,Cc1oncc1-c1ccc2c(c1)C(Nc1ccc(C(C)C)n(C3CC3)c1=O)CCC2(C)C,OLYGMTSVQZFHMH-UHFFFAOYSA-N
rxn:2:72054:135161,CCC(Nc1nnc(CC(C)C)cc1C)c1cc(C)c(C)cc1C,YMOWOVUIGOCSKH-UHFFFAOYSA-N
rxn:2:73951:163118,CC(Nc1cn[nH]c(=O)c1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12,NDADBUAHFITGTP-UHFFFAOYSA-N
rxn:2:68063:150997,CCn1c(NC(C)c2c(C)[nH]c3cc4c(cc23)CCC4)n[nH]c1=O,BEKGFVKUPVBENF-UHFFFAOYSA-N
rxn:2:86497:169747,CCn1nnnc1-c1cccnc1NC(C)c1c(OC)cccc1-c1ccccc1C1CC1,CPKQZAKJMJDYKN-UHFFFAOYSA-N
rxn:2:72481:169258,Cc1ccc(C(C)Nc2ncnc3nncn23)cc1-c1cccc2c1CCC2,COEJDHDPJGFRCX-UHFFFAOYSA-N
rxn:2:125845:170836,Cc1c(-c2ccc(CCC(C)Nc3n[nH]c(=O)c(=O)[nH]3)cc2)ccc2[nH]ncc12,CBPTZVBMQOQZGK-UHFFFAOYSA-N
rxn:2:156259:171819,Cc1cnc2[nH]cc(-c3ccc(C(C)Nc4cc(C5CC5)nc5c(C6CCC6)cnn45)cc3C)c2c1,ASVGTTBUJKGGCG-UHFFFAOYSA-N
rxn:2:145112:74721,COc1cccc2c1CC(Nc1c(C)cc(C(F)(F)c3nnn[nH]3)cc1C)CC2,GQJPVZSBDXKNFM-UHFFFAOYSA-N
rxn:2:137531:89402,CCc1cccc2c(C(CC)NC(C)Cc3nnn[nH]3)c[nH]c12,DQNLVXANDTURQM-UHFFFAOYSA-N
rxn:2:68063:155380,CCn1c(NC(C)c2cc3c(cc2N2Cc4ccccc4C2)OCO3)n[nH]c1=O,XTSCDFSVHBWKOQ-UHFFFAOYSA-N
rxn:2:163874:79435,CCc1nn(-c2cccc(OC(C)C)c2)cc1NC1c2cn[nH]c2CCC1C,ZNCYYYXYBXCOPY-UHFFFAOYSA-N
rxn:2:153002:144517,Cc1c(-c2ccnc(C(C)Nc3cccc4c(=O)[n-][nH]c(=O)c34)c2)ccc2c1cnn2C,SFYPFXYUPZWIOB-UHFFFAOYSA-M
rxn:2:73951:98344,CC(Nc1cn[nH]c(=O)c1)c1ccc2c(c1)CCN2CC1CC1,AXSSAVFOBMTMCG-UHFFFAOYSA-N
rxn:2:83611:169487,COc1ccc2c(c1)CCC1C2CCC2(C)C(NCc3n[nH]c(=O)n3C3CC3)CCC12,XSSRUCBPGSENIO-UHFFFAOYSA-N
rxn:2:141847:170926,CCOc1ccc(-c2ccc3c(c2)CCC3Nn2cnnn2)cc1C,RGOZHLHPLUIBAR-UHFFFAOYSA-N
rxn:2:163724:77187,COc1ccc(-c2nnnn2C2CC2)cc1NC1CC(c2ccc3c(c2)CCO3)C1,DEPMHHRIFFDXFJ-UHFFFAOYSA-N
rxn:2:114340:169102,Cc1cccc(-c2cccc(C(C)Nc3cccc4n[nH]c(=O)cc34)c2C)c1C,HCJWVFMBVLWUKI-UHFFFAOYSA-N
rxn:2:153842:157102,Cc1cc(=O)[nH]nc1-c1ccc(NC(Cn2c(=O)oc3ccccc32)c2ccco2)cc1,CFJNIBSUKKROLK-UHFFFAOYSA-N
rxn:2:107500:144858,CCC(C)(C)c1n[nH]c(NC2c3ccccc3-c3cccc(C)c32)c1CC(C)C,BGGGVZOQXCAODI-UHFFFAOYSA-N
rxn:2:91847:88598,Cc1c(CC2CCCC2)n[nH]c1NC1CCCc2nn[nH]c21,DSKOJJKDFLWOOF-UHFFFAOYSA-N
rxn:2:165314:148547,CCOc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2ccc(OC)c(-c3ccc(C)o3)c2)cc1,PPJAJFYTPLHVRH-UHFFFAOYSA-N
rxn:2:150564:122276,CCc1nc(NC(c2cc[nH]c2)C(C)(C)C)ccc1-c1ccccc1OC,MHRSUYFYNCHIIB-UHFFFAOYSA-N
rxn:2:139863:154057,Cc1c(C(C)C(C)C)n[nH]c1NC1c2ccccc2CC1(C)c1ccccc1,LGKOVGRVFQPFBN-UHFFFAOYSA-N
rxn:2:74989:112203,CCCn1nnnc1-c1ncccc1NC1CCc2c1cc(C)c(OC)c2C,QLUMXZMYIWNKRU-UHFFFAOYSA-N
rxn:2:73951:169567,CC(Nc1cn[nH]c(=O)c1)c1ccc2ccc3cccc4ccc1c2c34,KUKLHAOAKWQIBE-UHFFFAOYSA-N
rxn:2:68063:170611,CCn1c(NC(C)c2ccccc2Oc2cccc(C(C)(C)C)c2)n[nH]c1=O,YNOPRUZWYWWHFT-UHFFFAOYSA-N
rxn:2:74989:130246,CCCn1nnnc1-c1ncccc1NC1COc2c1cccc2C(C)(C)C,FLKGANARGAUKOT-UHFFFAOYSA-N
rxn:4:211535:223910,COc1ccc(COc2cccc(-c3cc(Cl)c4cncn4c3)c2Cl)cc1,WGALSEDLECNGGN-UHFFFAOYSA-N
rxn:4:183159:225762,CC(C)COc1cc(-c2ccc3c(c2)C(=O)CCCC3)cc(Cl)c1F,UOWALKJWXGJWKB-UHFFFAOYSA-N
rxn:4:198861:226337,N#Cc1cc(C2CC2)cc(-c2cnc3c(c2)CCOC3=O)c1Cl,DHWLQLRUWRNTBG-UHFFFAOYSA-N
rxn:4:205045:226838,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C#N)c(C(F)(F)F)c2)c1F,PXYSAMUDLUUVES-UHFFFAOYSA-N
rxn:4:218209:226148,C[Si](C)(C)C#Cc1cccc(-c2nnc3c[nH]c(Cl)cc2-3)c1,QHFDPTKVUPDQAG-UHFFFAOYSA-N
rxn:4:212095:223165,CC(=O)Nc1ccc(-c2c(Cl)c(C)cc3[nH]ncc23)c(Cl)c1C,MSIRHMVYSHWZEY-UHFFFAOYSA-N
rxn:4:218056:226148,C[Si](C)(C)C#Cc1cccc(-c2cnc3[nH]ncc3c2Cl)c1,XJBLQZRWYRXJRH-UHFFFAOYSA-N
rxn:4:188459:229038,COC(=O)c1cc([N+](=O)[O-])c(-c2cc(C)ccc2Cl)cc1Cl,XLLVZQMLUWJASX-UHFFFAOYSA-N
rxn:4:221068:226923,Cc1cc(C2CC2)c(C)cc1-c1cnc2c(N)[nH]cnc1-2,QVUUQULIXMAQIT-UHFFFAOYSA-N
rxn:4:214122:228235,CCOC(=O)c1cnc2c(-c3ccnc(F)c3C(C)C)cnn2c1C(C)C,CMZMDZATVNETAN-UHFFFAOYSA-N
rxn:4:197856:227332,CC(C)Oc1ccc(Cl)cc1-c1ccc2c(c1)OC(=O)N(C1CCC1)C2,BFZYIKRKPLWUND-UHFFFAOYSA-N
rxn:4:218164:225220,CC1CCCCN1c1ncc(-c2c[nH]c3c(Cl)ncnc23)cc1Cl,COWOUBOUFFYVDQ-UHFFFAOYSA-N
rxn:4:197856:228022,CC(C)c1ccc(Cl)cc1-c1ccc2c(c1)OC(=O)N(C1CCC1)C2,ZAXFFHLSRSMDDK-UHFFFAOYSA-N
rxn:4:217614:228169,CCOc1ccc(-c2cc(C3CC3)cc3[nH]nnc23)cc1Cl,KBCLEPGXJYYOQH-UHFFFAOYSA-N
rxn:4:217666:226352,Cc1cc(-c2cn(C(C)C)c3ncnc(Cl)c23)c(Cl)cc1OC(C)C,NNXZFEOMKUOAAT-UHFFFAOYSA-N
rxn:4:212188:226148,Cc1[nH]ccc2c(-c3cccc(C#C[Si](C)(C)C)c3)cnc1-2,NYHVNMLSTWFMPB-UHFFFAOYSA-N
rxn:4:220686:222964,C#CCCC(=O)Nc1cccc(-c2ccc(-c3nn[nH]n3)cc2Cl)c1,OQWPWDIHHISVNR-UHFFFAOYSA-N
rxn:4:183227:226326,CC1(C)CCOc2c(Cl)cc(-c3cccc(C4(C#N)CC4)c3F)cc21,OEKVBOFPWRZAKL-UHFFFAOYSA-N
rxn:4:176862:227794,COC(=O)c1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c(Cl)c1OC,YGDZHLZWBQHFHT-UHFFFAOYSA-N
rxn:4:216448:228716,Cc1cc(-c2nc(Cl)c(C)nc2C#N)cnc1C#N,CKZGETBWPPVRGN-UHFFFAOYSA-N
rxn:4:217491:224993,Cc1c(-c2ccc(Cn3ccccc3=O)cc2)ccc2c(C#N)n[nH]c12,RANGBDAHNLVRRK-UHFFFAOYSA-N
rxn:4:197727:227332,CC(C)Oc1ccc(Cl)cc1-c1ccc2c(c1)OC(=O)N(C1CC1)C2,MEMCSTJBVQEMRL-UHFFFAOYSA-N
rxn:4:221576:228790,N#CCn1nc([N+](=O)[O-])nc1-c1cccc(C(F)F)c1,KCJKXUYCOHVPNL-UHFFFAOYSA-N
rxn:4:194706:226326,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3cccc(C4(C#N)CC4)c3F)cc21,VAMAYVSWUSBZTD-UHFFFAOYSA-N
rxn:4:218167:226148,C[Si](C)(C)C#Cc1cccc(-c2c[nH]c3cnc(Cl)nc23)c1,IKCOQHOCOLHGSN-UHFFFAOYSA-N
rxn:4:221068:225203,Cc1cc(C2CC2)c(C(F)(F)F)cc1-c1cnc2c(N)[nH]cnc1-2,LAYCNQHRVRDIEC-UHFFFAOYSA-N
rxn:4:197856:226601,CC(C)Oc1ccc(F)c(F)c1-c1ccc2c(c1)OC(=O)N(C1CCC1)C2,UVDPGVPWMNYSRS-UHFFFAOYSA-N
rxn:4:205245:223366,CCc1cc(C#N)ncc1-c1cc(Cl)c2cn[nH]c2c1,AWOWMYGLMPKSFI-UHFFFAOYSA-N
rxn:4:220853:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc(C(F)F)c3nnnn3c2)c1Cl,JSJLINZYERAHBA-UHFFFAOYSA-N
rxn:4:197908:227323,CCC(C)c1cc(-c2ccc3c(c2)OC(=O)N(C2CCCC2)C3)cnc1Cl,SOGZMLGITSBTJP-UHFFFAOYSA-N
rxn:4:216071:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc2[nH]cc(C3(C(F)(F)F)N=N3)c2c1,ANOWWUBOOJXEGK-UHFFFAOYSA-N
rxn:4:212428:226286,CC(C)COc1cc(-c2ccc3c(c2)-n2c(noc2=O)CO3)ccc1Cl,SIKGFGVHWGJUFE-UHFFFAOYSA-N
rxn:4:218067:224657,CC(C)(C)[Si](C)(C)Oc1cccc(-c2cn3c(Cl)cnc3cn2)c1F,BQJQAYYUGJYWEZ-UHFFFAOYSA-N
rxn:4:197727:227253,CCCOc1ccc(Cl)cc1-c1ccc2c(c1)OC(=O)N(C1CC1)C2,GLAFYAJUMYHGFK-UHFFFAOYSA-N
rxn:4:197908:227324,CC(C)Cc1cc(-c2ccc3c(c2)OC(=O)N(C2CCCC2)C3)cnc1Cl,ZVHXAKPCSBLGLD-UHFFFAOYSA-N
rxn:4:197908:228262,COc1c(-c2ccc3c(c2)OC(=O)N(C2CCCC2)C3)ccc(C)c1Cl,DVSNREXJYFIYID-UHFFFAOYSA-N
rxn:4:221032:228880,N#Cc1cc(-c2nnc3c(Cl)[nH]cnc2-3)cc(Cl)n1,GBTXOJSVMOILNM-UHFFFAOYSA-N
rxn:4:212071:226775,COC(=O)c1cc(F)c(-c2cc(C)c3c(Cl)n[nH]c3c2)cc1Cl,DKFCULJTPDJIAO-UHFFFAOYSA-N
rxn:5:182891:228131:227036,N#CCc1cc(F)cc(-c2cccc3c2CCC3c2cc(C3CC3)ccc2C#N)c1,DEISYIBEZNCHOP-UHFFFAOYSA-N
rxn:5:198919:228483:223456,Cc1cc(-c2ccc(=O)[nH]n2)cc2cc(-c3ccc([N+](=O)[O-])cc3F)[nH]c12,SUTAPVHXTIBNAP-UHFFFAOYSA-N
rxn:5:192084:227822:223456,Cc1cccc(C(C)C)c1-c1ccc(C2(C#N)CC2)c(-c2ccc(=O)[nH]n2)c1,FTJMRQVOSSRPAE-UHFFFAOYSA-N
rxn:5:182581:225515:223456,Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cccc2c1OCC(C)(C)CO2,QMOKOCARYUTWSY-UHFFFAOYSA-N
rxn:5:195912:223456:227331,CC(C)Oc1cccc(F)c1-c1ccc(-c2cnc(-c3ccc(=O)[nH]n3)o2)cc1,NNHXLRXYLNUKLD-UHFFFAOYSA-N
rxn:5:198750:228117:223456,CC(C)Oc1cncc(-c2cnc3c(-c4ccc(=O)[nH]n4)cccc3c2)c1,SDQPEAFNUWQZDV-UHFFFAOYSA-N
rxn:5:190743:223216:223456,CCOC(=O)c1cnc2c(C)c(-c3ccc4c(c3)CCC(=O)N4)ccc2c1-c1ccc(=O)[nH]n1,XMFLVNHZILLUAZ-UHFFFAOYSA-N
rxn:5:199055:228690:223456,CCOc1cncc(-c2ccc3c(C)cc(-c4ccc(=O)[nH]n4)nc3c2)c1,JLIWWJPHNXUGNF-UHFFFAOYSA-N
rxn:5:180882:223423:227036,C#Cc1cc(-c2cccc(C=NO)c2)ccc1-c1cc(C2CC2)ccc1C#N,XAGBTJHIBZNXNJ-UHFFFAOYSA-N
rxn:5:182641:228132:223456,N#CCc1cccc(-c2coc3cc(-c4ccc(=O)[nH]n4)ccc23)c1F,FSSLNNIZUHGUKE-UHFFFAOYSA-N
rxn:5:198235:226978:223324,Cc1cnc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cccc2cccc(F)c12,VQZNTGJTFSBYOW-UHFFFAOYSA-N
rxn:5:199092:223314:229292,Cc1cc(-c2ccc3[nH]ncc3c2C)c2nccc(-c3ccoc3C)c2c1,QZSBQYYLVWALPR-UHFFFAOYSA-N
rxn:5:180023:223456:226059,CC(C)c1ccc(-c2cc(Cc3ccccc3)cc(-c3ccc(=O)[nH]n3)c2)c(C(C)C)c1,VYPQJBKXGBNCJF-UHFFFAOYSA-N
rxn:5:192566:223456:227985,CC(C)c1cc(-c2cc(-c3ccc(=O)[nH]n3)cc(C3(C#N)CCC3)c2)ccc1F,YVEORILCCNBHPA-UHFFFAOYSA-N
rxn:5:198400:223341:223456,O=C1Cc2cc(-c3ccc4oc(-c5ccc(=O)[nH]n5)nc4c3)ccc2N1,OGDPJJPVBVZIGX-UHFFFAOYSA-N
rxn:5:180876:223216:227036,C#Cc1ccc(-c2ccc3c(c2)CCC(=O)N3)cc1-c1cc(C2CC2)ccc1C#N,MHDZUZMMMOQFPY-UHFFFAOYSA-N
rxn:5:182499:225942:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cnc(C(C)C)c(C(F)(F)F)c1,WJHKWWISMLGSHF-UHFFFAOYSA-N
rxn:5:191683:227107:223459,CCOc1ccc(-c2[nH]ncc2C)nc1-c1cc(C)cc(C2CC2)c1F,RLBCQCVVVYDBTN-UHFFFAOYSA-N
rxn:5:181962:223456:226059,Cc1ccc(-c2cccc(-c3ccc(=O)[nH]n3)c2)cc1-c1ccc(C(C)C)cc1C(C)C,SGQJIOKZPKPNQG-UHFFFAOYSA-N
rxn:5:195924:223456:223206,N#Cc1ccc2cc(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccoc3)[nH]c2c1,WMRGXXOROJXMSM-UHFFFAOYSA-N
rxn:5:198748:226881:223456,COc1c(F)c(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3cnccc23)c(F)c1F,VNWUCSWQJLGSLD-UHFFFAOYSA-N
rxn:5:194934:227355:228888,C#Cc1nc(-c2cc(C#N)ncc2F)ccc1-c1c(OCC)ccc(C)c1F,ATJNDTYIAMGCTR-UHFFFAOYSA-N
rxn:5:199068:228156:223324,COc1ccc(OC)c(-c2c(C)nc(-c3cc(C)c4cn[nH]c4c3)c3ccccc23)c1,XDFXXQUNDSODKQ-UHFFFAOYSA-N
rxn:5:194934:223149:227947,C#Cc1nc(-c2c(C)cc(C#N)cc2C)ccc1-c1cc2[nH]ncc2cc1OCC,FBILWWSFPJRDBD-UHFFFAOYSA-N
rxn:5:199275:223456:225816,Cc1cc(-c2cc(C3CC3)ccc2C(F)(F)F)nc2c(C)c(-c3ccc(=O)[nH]n3)ccc12,KNHRQSDMDOMDBW-UHFFFAOYSA-N
rxn:5:180879:226398:223324,C#Cc1cc(-c2cc(C)c3cn[nH]c3c2)ccc1-c1cccc(-n2ccnc2C)c1,AEJRYSWLECKICU-UHFFFAOYSA-N
rxn:5:178467:226596:223456,CCOC(=O)C1=Cc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(F)c(OC(C)C)c3F)c2OC1,LFBPCCMIMHWNLQ-UHFFFAOYSA-N
rxn:5:189503:223456:229110,Cc1cc(Oc2ccc(-c3ccc(=O)[nH]n3)cc2C#N)ccc1-c1ccnc(F)c1C,JKPVKEFSCYJIGJ-UHFFFAOYSA-N
rxn:5:197491:228832:223456,CCc1c[nH]c2cc(-c3ccc(=O)[nH]n3)c(-c3cc(C)cc(F)c3F)cc12,RMKRQKUPYBWKBE-UHFFFAOYSA-N
rxn:5:180020:223164:223456,O=C1CCCC1Oc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(NC2CC2)c1,UAJGIGIEWOSPQW-UHFFFAOYSA-N
rxn:5:196772:223456:223186,Cc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2cnn(C3CCCCO3)c2)c1,XMGPCDWMCCIVRY-UHFFFAOYSA-N
rxn:5:198237:223329:226907,Cc1cc(-c2c(C)ccc3cn[nH]c23)ncc1-c1cccc2c1CCC21CC1,WAVHHACKCIEFOG-UHFFFAOYSA-N
rxn:5:198415:227978:223324,Cc1cc(-c2ncc(-c3cc(C(C)C)ccc3F)c3occc23)cc2[nH]ncc12,LXUHYLOXUQXOPA-UHFFFAOYSA-N
rxn:5:182824:225630:223456,Cc1cc(C)n(-c2ccc(-c3ccc4c(-c5ccc(=O)[nH]n5)cccc4c3)cc2)n1,LZVDJEXPUAWYFX-UHFFFAOYSA-N
rxn:5:189036:223456:223375,N#Cc1cc(-c2ccc(=O)[nH]n2)ccc1Oc1ccccc1-c1cc(F)cc2[nH]ncc12,IFSPKNMGVLFJOI-UHFFFAOYSA-N
rxn:5:198672:223456:225706,CC(C)n1cnc2cc(-c3ccc4ccc(-c5ccc(=O)[nH]n5)nc4c3)c(F)cc21,RDAVPBVCKDDHBZ-UHFFFAOYSA-N
rxn:5:181411:225981:223456,O=c1ccc(-c2ccc(C3CC3)c(-c3cnn(-c4cc(F)cc(F)c4)c3)c2)n[nH]1,ZAEUIJBLHDUFCD-UHFFFAOYSA-N
rxn:5:198495:223456:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(-c2ccc(=O)[nH]n2)cc2c1=CC(=O)N=2,VYQYFMYNJABAPB-UHFFFAOYSA-N
rxn:5:195464:228283:226135,CC(=O)c1cc(F)ccc1-c1cc(C)cc(-c2cc(C3CC3)c(C#N)cc2C)c1C#N,PEYHRUPKCVRIGK-UHFFFAOYSA-N
rxn:5:198685:228062:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1cncc2c1CCCO2,CUSCJTXOZDMCEN-UHFFFAOYSA-N
rxn:5:195912:223456:226608,CC(C)Oc1c(-c2ccc(-c3cnc(-c4ccc(=O)[nH]n4)o3)cc2)ccc(F)c1F,IEFCGEHWXZTUHY-UHFFFAOYSA-N
rxn:5:198122:223456:226940,Cc1nccc2cccc(-c3ccc(-c4ccc(=O)[nH]n4)nc3)c12,MXPDUJGLMUTXTH-UHFFFAOYSA-N
rxn:2:153842:146839,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCOc3c2c(C(C)(C)C)nn3C(C)(C)C)cc1,SYZUYCDLPHVMLU-UHFFFAOYSA-N
rxn:2:139209:107666,CC(C)C(Nc1n[nH]c(=O)[nH]1)c1ccc2c(c1)CCCC2,WJVQOYBSFSJAEE-UHFFFAOYSA-N
rxn:2:74376:153114,CCCc1c(C(C)C)n[nH]c1NC1c2ccccc2-c2ccc(-c3ccc4nccn4n3)cc21,HTQPDHDKBJVTBH-UHFFFAOYSA-N
rxn:2:72255:169977,CCc1cccc2c(C(Nc3nnn(Cc4ccccc4)c3CC)C(CC)CC)c[nH]c12,KITVIKADRLGGLB-UHFFFAOYSA-N
rxn:2:136026:101242,CCOc1cc(NC(COC(C)c2ccccc2)c2ccco2)ccc1-n1cnnn1,WMNYJFSAMFEEEY-UHFFFAOYSA-N
rxn:2:146530:151604,CC(Nc1cc(=O)[nH]c(Cc2ccccc2)n1)c1cc2c(o1)CCc1cn[nH]c1-2,IEHDZLHTOQBYBI-UHFFFAOYSA-N
rxn:2:138562:158190,CC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1cc(-c2cccc3c2ccn3C)ccn1,SUNOPAULZWCVLU-UHFFFAOYSA-N
rxn:2:152878:169508,CCCn1c(=O)oc2cc(NC(c3ccccc3)c3cncc(-c4cc5ccccc5[nH]4)c3)ccc21,VGONBCCSHOMZLT-UHFFFAOYSA-N
rxn:2:153842:71205,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)CCC2(C3CCC3)COC2)cc1,LYUMCXZGYAQBAO-UHFFFAOYSA-N
rxn:2:133962:107140,Cc1ccoc1C(CC(C)C)Nc1[nH]nc(CC(C)C(C)(C)C)c1C,CGYQCDNTXRPZRO-UHFFFAOYSA-N
rxn:2:112676:169367,CC(C)c1cccc2c(C(Nc3nnn(C(C)C)c3C3CC3)C3CCCC3)c[nH]c12,FFDMIWHICOEOIZ-UHFFFAOYSA-N
rxn:2:153842:86567,Cc1cc(=O)[nH]nc1-c1ccc(NC(CCc2ccccn2)c2ccccc2)cc1,SHDQCHGLEMNWNO-UHFFFAOYSA-N
rxn:2:68063:81262,CCn1c(NC(Cc2ncc[nH]2)c2cc(C)cc(C)c2)n[nH]c1=O,WBZGTIDIMSYCMD-UHFFFAOYSA-N
rxn:2:70109:126174,CC(C)C(Nc1cccc2c1CCC21CC1)c1cccc2nn[nH]c12,KMFGWWKWKGWDMG-UHFFFAOYSA-N
rxn:2:165196:164585,Cc1c(C(C)Nc2ccc3c(c2)-n2nnnc2C(C)(C)O3)[nH]c2c(C)cccc12,BRJMCYUDHQRXLY-UHFFFAOYSA-N
rxn:2:113387:161731,COc1ccccc1-c1ccc(C(C)Nc2cccc3c(=O)[nH]n(C)c23)c(=O)[nH]1,QYXZXKDQMZBETJ-UHFFFAOYSA-N
rxn:2:70047:143059,CCc1c(C(C)C(C)C)n[nH]c1NC1COc2ccc(-c3ccccc3C)cc21,SQYKEKOZIHAXLA-UHFFFAOYSA-N
rxn:2:153842:133386,CCn1cc(CC(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)c2ccco2)cn1,PBXAFASSGXXTBV-UHFFFAOYSA-N
rxn:2:153842:66793,CCn1c(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)nc2ccccc21,BYZOBAIMNBXDHQ-UHFFFAOYSA-N
rxn:2:114340:149076,Cc1ccc(-c2cnc(C(C)Nc3cccc4n[nH]c(=O)cc34)cn2)cc1,LORIJFZMVGAMHJ-UHFFFAOYSA-N
rxn:2:146195:81380,CCc1nn(-c2cncc(C(C)(C)C)c2)cc1NC(c1cn[nH]c1)C(C)(C)C,UJNBCXCWSMLQOS-UHFFFAOYSA-N
rxn:2:153842:165386,CCc1c(C)nc(-c2cnccn2)nc1N1CCC(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)CC1,CUNXULBQIVOJIJ-UHFFFAOYSA-N
rxn:2:153002:144856,COc1ccc(-c2cnc(C(C)Nc3cccc4c(=O)[n-][nH]c(=O)c34)nc2)cc1C,BYVFZMDGDOVWML-UHFFFAOYSA-M
rxn:2:81404:159152,COc1cc(C)cc2c(NC(C)c3cn(C)c4c(OC)nccc34)cnnc12,IJIMQCJIODMDAL-UHFFFAOYSA-N
rxn:2:82349:101622,Cc1ccc(C(F)(F)c2nnn[nH]2)c(NC(C)c2cc(C)c(C)cc2C)c1,JCYWEDCJUZGSMK-UHFFFAOYSA-N
rxn:2:122936:85353,Cc1cc(C)c(C(Nc2[nH]nc(C3CC4CCC3C4)c2C)C(C)C)c(C)c1,QKJHLMRBSCVEAH-UHFFFAOYSA-N
rxn:2:112676:66477,CCc1cccc2c1C(Nc1nnn(C(C)C)c1C1CC1)CCC2,VORLLUHEMCVINT-UHFFFAOYSA-N
rxn:2:91526:154699,CCCCn1nnnc1NC(C)c1ccc(-c2cnc(C)c(C)c2)c(C)c1,PVCSHZMOZAIZNQ-UHFFFAOYSA-N
rxn:2:163812:154699,Cc1cc(C(C)Nc2ncnc3c2[nH]c(=O)c(=O)n3C(C)C)ccc1-c1cnc(C)c(C)c1,NWGZOQSFONEIAW-UHFFFAOYSA-N
rxn:2:157276:81380,CCc1nn(-c2ccnc(C(C)(C)C)c2)cc1NC(c1cn[nH]c1)C(C)(C)C,YSMHRSRJIVOIBY-UHFFFAOYSA-N
rxn:2:145112:141472,Cc1cc(C(F)(F)c2nnn[nH]2)cc(C)c1NC1CC2CC1CC21CC1,GCLIDWSHLQZAMY-UHFFFAOYSA-N
rxn:2:149650:109244,COc1cccc(-n2cc(C(C)C)c(NC(c3cn[nH]c3)C(C)C)n2)c1C,GTPWRZXHKPJANV-UHFFFAOYSA-N
rxn:2:72054:150065,C=C=Cc1c(OC)ccc2cc(C(C)Nc3nnc(CC(C)C)cc3C)ccc12,IPITVSFRFOUDAS-UHFFFAOYSA-N
rxn:2:114177:109244,CC(C)C(Nc1cc2cc[nH]c2cc1C(C)(C)C)c1cn[nH]c1,TUCMFNOLUMEVMZ-UHFFFAOYSA-N
rxn:2:93644:154330,Cc1cccc2c(C(C)Nc3cn[nH]n3)c3c(nc12)CCCC3,NTLASFVPFDWQMR-UHFFFAOYSA-N
rxn:2:72847:169977,CCc1cccc2c(C(Nc3cc(C)n(C(C)C4CC4)n3)C(CC)CC)c[nH]c12,YFMQKVKJPCRBQU-UHFFFAOYSA-N
rxn:2:76493:163173,CCN1CCc2n[nH]c(NC3CCCc4cc(-c5ccc(=O)n(CC)c5)ccc43)c2C1,ZDCQHAMRPBUHPE-UHFFFAOYSA-N
rxn:2:163724:87623,COc1ccc(-c2nnnn2C2CC2)cc1NC1CCC12CCC2,ABDYKAQHGUUSOU-UHFFFAOYSA-N
rxn:1:55442:5190,CCCC(Cc1cn(CC2CC2c2c(Br)cncc2Br)nn1)c1cc(Cl)ccc1Cl,LRXMPIIISSSDIT-UHFFFAOYSA-N
rxn:1:49091:21594,CC(C)Cc1cc(-c2cn(CC3(C#N)CC3)nn2)n(Cc2c(F)cccc2I)n1,KTLDQQDVULYRAX-UHFFFAOYSA-N
rxn:1:60332:5190,CCCC(Cc1cn(-c2n[nH]c(CC)n2)nn1)c1cc(Cl)ccc1Cl,WUENFJSGAYCZAZ-UHFFFAOYSA-N
rxn:1:47638:22850,CCCc1nn(-c2cncc(-c3cn(-c4cn[nH]c(=O)c4Cl)nn3)c2)c(N)c1I,FYHDXZNOKLPXRC-UHFFFAOYSA-N
rxn:1:62688:2800,Oc1c(F)cccc1Cc1cn(-c2cc(I)cc(I)c2I)nn1,YEFDBLVFHGNBSS-UHFFFAOYSA-N
rxn:1:63976:846,O=C(c1ncon1)n1cc(Cn2cc(I)cn2)nn1,QQGWGVOOMKSYKJ-UHFFFAOYSA-N
rxn:1:45180:31526,CN1C(=O)C(Cl)=C(n2cc(-c3cc(I)cc(I)c3)nn2)C1O,ZQWBDCVFJJKHAR-UHFFFAOYSA-N
rxn:1:57744:23783,Oc1c(Br)cc(Br)cc1CCCn1cc(C2(n3cc(Br)cn3)CCCC2)nn1,FHYFIQRZKQRHNN-UHFFFAOYSA-N
rxn:1:48295:23447,CC(C)(C)c1ccc(-c2cn(CC(O)C(O)c3cc(Br)cc(Br)c3O)nn2)c(Cl)n1,VOGSFEUGSOTQOZ-UHFFFAOYSA-N
rxn:1:60111:3216,Brc1nccc(-c2cn(I)nn2)n1,PHZSBDSCBAADMS-UHFFFAOYSA-N
rxn:1:59109:23215,Oc1ccc(Cl)nc1CCCCn1cc(-c2ccc(Br)c(CBr)c2)nn1,YZOTZXAMEPVLRW-UHFFFAOYSA-N
rxn:1:59985:31500,C[C@@H](N)c1ccc(-c2cn([C@@H]3CC[C@H]3I)nn2)cc1Cl,LJQXAZPQWZTGMI-IHPUGEDLSA-N
rxn:1:60111:28062,CC1(C)OB(C(CC(=O)O)c2ccccc2-c2cn(I)nn2)OC1(C)C,SCXNJGVEPTTZIA-UHFFFAOYSA-N
rxn:1:62688:2987,O=C(O)C=Cc1ccccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,MLADMMISGCBMEN-UHFFFAOYSA-N
rxn:1:59830:15036,COc1cc(-c2cn(Cc3ccc(Br)o3)nn2)ccc1-n1[nH]c(=O)cc1I,MZAVZKVBTGSAMQ-UHFFFAOYSA-N
rxn:1:46072:161,Nc1cc(Cl)cc(C=CCCn2cc(-c3ccc(Br)c(Cl)c3Cl)nn2)c1O,IYEIWCZCRSGYCD-UHFFFAOYSA-N
rxn:1:48296:15961,COc1ccc(-n2cc(-c3cn(CC(O)C(O)c4cc(Cl)cc(Br)c4O)nn3)c(C3CC3)n2)cc1Cl,CPFVYOQIIOTYDC-UHFFFAOYSA-N
rxn:1:49287:17760,O=C1Nc2c(I)cc(-c3cn(CCC(O)C(O)c4c[nH]c5nc(Cl)nc(Cl)c45)nn3)cc2C1C1CC1,CPDQEPQPUARPFD-UHFFFAOYSA-N
rxn:1:59985:31628,O=C(c1ccc(I)cc1)c1cn([C@@H]2CC[C@H]2I)nn1,YQMVMKFYZGXRAY-ZYHUDNBSSA-N
rxn:1:59985:32494,C[C@H](N)c1ccc(-c2cn([C@@H]3CC[C@H]3I)nn2)cc1Cl,LJQXAZPQWZTGMI-REAQECSSSA-N
rxn:1:55729:6165,OCC(Cc1cn(CC2CC2c2cc(Br)c(O)c(Br)c2)nn1)C1CC1,YDALLKDLGXJODJ-UHFFFAOYSA-N
rxn:1:60211:22701,CCc1nn(-c2cncc(-c3cn(C(C)CNC)nn3)c2)c(I)c1I,KDRRJRRQRIHAHK-UHFFFAOYSA-N
rxn:1:45437:37390,Cc1cc(CO)ccc1-c1cncc(-c2cn(-c3cc4cc(Cl)c(O)c(Cl)c4oc3=O)nn2)c1,FRRMJYDDXONJLE-UHFFFAOYSA-N
rxn:1:41677:9327,CC1=CC2CC1C(C(O)c1cn(CC=Cc3cc(Br)cc(Br)c3O)nn1)C2,POHCCDKKZDGNBC-UHFFFAOYSA-N
rxn:1:65189:347,O=C1CC(Cn2cc(Cc3cccc(I)c3)nn2)CN1c1cc(Cl)nnc1Cl,FOVCAVHCKNWNQY-UHFFFAOYSA-N
rxn:1:59907:24172,COc1ccc(Br)cc1-n1cc([C@H]2CNC[C@@H]2C)nn1,HZOWSGWHTWZPRS-ONGXEEELSA-N
rxn:1:57743:1358,Cc1cc(-c2cn(CCCc3cc(Cl)cc(Br)c3O)nn2)oc1C,KCZZDBKJMAIZKK-UHFFFAOYSA-N
rxn:1:59968:27812,CC1(C)CC(=O)c2cc(-c3cn(C4=C(Br)C(=O)OC4)nn3)ccc21,XQDJBKVXFPKJEP-UHFFFAOYSA-N
rxn:1:42029:31188,Cc1ccc(-n2cc(CC3CCC(=O)CC3)nn2)cc1I,INPLWZLQPQHTDL-UHFFFAOYSA-N
rxn:1:47710:5155,Cc1ccc(C(C)Cc2cn(-c3nccc4c(I)c[nH]c34)nn2)cc1Br,ASVAKURILGTQTG-UHFFFAOYSA-N
rxn:1:62386:16080,O=C(Cl)CCn1cc(-c2ccc(-n3cc(I)c(CC4CC4)n3)cc2)nn1,VDMBBLOHLJOYRK-UHFFFAOYSA-N
rxn:1:58585:26960,CC(C)(C)c1ccc(-n2cc(C3CC(=O)N(c4ncc(I)cn4)C3)nn2)cc1,NRBWWEDIXJCEAH-UHFFFAOYSA-N
rxn:1:55132:3402,OC1(c2cn(C3CCc4c(Br)cccc43)nn2)CCC12CCCC2,GCCKFYTVGDMUCD-UHFFFAOYSA-N
rxn:3:43543:12104:71253,CCc1cn(CC#Cc2cc(C(=O)NC3(C4(c5ccccc5)CC4)CC3)cc(C(F)(F)F)c2)nn1,OKZYXLGKUDTZAW-UHFFFAOYSA-N
rxn:3:60340:31366:102139,Cc1cc(F)nc(-c2cn(-c3ccc(C(=O)NCC4(C)CC4c4ccccc4)cc3C)nn2)c1,TXXRYRHCQNMALA-UHFFFAOYSA-N
rxn:3:60368:31762:105547,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC3(C4CC4)CCCCCC3)c2F)nn1,PZUVZSREILGTTB-UHFFFAOYSA-N
rxn:3:60368:31762:120256,Cc1cccc(C(NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)C2(C)CC2)c1C,CVVLFRKAOUZDMP-UHFFFAOYSA-N
rxn:3:60368:31762:122064,CCc1cccc(CC)c1CNC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F,JQKPGFLDTIRAFE-UHFFFAOYSA-N
rxn:3:56855:23772:127495,O=C(NC1CC1F)c1ccc(C2CC2Cn2cc(C3(n4cc(F)cn4)CC3)nn2)c(C(F)(F)F)c1,WFQQWWVCZDOFBJ-UHFFFAOYSA-N
rxn:3:60368:31762:69062,Cc1ccc(CC(C)(C)NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)c(C)c1,ITAHZHJPXCIHFA-UHFFFAOYSA-N
rxn:3:60368:31762:131143,CCC1(NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)CCC(F)CC1,HRXXYJPHTLEGQA-UHFFFAOYSA-N
rxn:3:60368:31762:98999,Cc1cccc(C2(NC(=O)c3cccc(-n4cc(-c5cncn5C(C)C)nn4)c3F)CCCC2)c1C,RXVYOOVWYJLQKT-UHFFFAOYSA-N
rxn:3:59820:31762:115664,COCC1(NC(=O)c2cc(-n3cc(-c4cncn4C(C)C)nn3)cc(C(F)(F)F)c2)CC2CCC1C2,VUSFVXNBDTVEGE-UHFFFAOYSA-N
rxn:3:43200:31762:138124,CC(C)n1cncc1-c1cn(CC#Cc2cc(F)c(F)cc2C(=O)NC(C)(C)C(C)C)nn1,CRJCBKJYRSCTJE-UHFFFAOYSA-N
rxn:3:60368:2946:79792,CCC(C)CC(C)NC(=O)c1cccc(-n2cc(-c3cncn3CC)nn2)c1F,FUXDDPALRDLHCF-UHFFFAOYSA-N
rxn:3:59820:31762:84320,CC[C@@H]1C[C@@]1(NC(=O)c1cc(-n2cc(-c3cncn3C(C)C)nn2)cc(C(F)(F)F)c1)c1cccc(C)c1,VQODCOJRHYFOJS-HRFSGMKKSA-N
rxn:3:60368:31762:114798,COCC1(NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)CCCCCC1,QXTXVQYDHZDXGF-UHFFFAOYSA-N
rxn:3:60368:31762:86795,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC(C)(Cc3ccccc3)C3CC3)c2F)nn1,XIZOSYWMXMOXNF-UHFFFAOYSA-N
rxn:3:59820:32416:121040,Cc1cccc(CC2(CNC(=O)c3cc(-n4cc(C5CC(C)(C#N)C5)nn4)cc(C(F)(F)F)c3)CC2)c1C,IZZUAADHTHNWNB-UHFFFAOYSA-N
rxn:3:48101:31762:139427,CC(C)n1cncc1-c1cn(-c2cccc(OCC(=O)NC3CC3(C)c3ccc4c(c3)CCO4)c2)nn1,VRSXOCWVPGFSSD-UHFFFAOYSA-N
rxn:3:60368:31762:95064,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC3c4ccccc4CC3(C)C)c2F)nn1,OFCQEQMTKVAWDP-UHFFFAOYSA-N
rxn:3:60338:6355:70740,CCC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cc(C)c(F)cn3)nn2)c1)c1ccco1,HUXAOKMKJUZRKQ-GOSISDBHSA-N
rxn:3:50803:12099:114436,CCCc1cn(-c2ccc(C(=O)NC(Cc3ccc(OC)cc3)C3CC3)cc2)nn1,YTUFKSOQFSLEII-UHFFFAOYSA-N
rxn:3:60368:2946:119381,CC[C@H](C)[C@@H](C)NC(=O)c1cccc(-n2cc(-c3cncn3CC)nn2)c1F,GPTUQCJYTRKDHU-UONOGXRCSA-N
rxn:3:43458:38272:132551,CCOCC(C(=O)NC1(C2CC2(C)C)CC1)n1cc(-c2cc(F)c(F)c(F)c2)nn1,AWKDAYFJEGCQMB-UHFFFAOYSA-N
rxn:3:60368:31762:92992,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NCC3(C(C)C)CC3)c2F)nn1,CQBBSHIPNWJXEF-UHFFFAOYSA-N
rxn:3:60368:31762:80661,Cc1ccc(C)c(CC(C)(C)NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)c1,DHWXHKMCDMUFPF-UHFFFAOYSA-N
rxn:3:60368:31762:112418,Cc1cccc(CC2(CNC(=O)c3cccc(-n4cc(-c5cncn5C(C)C)nn4)c3F)CC2)c1,GQYCIRAIPPSVOL-UHFFFAOYSA-N
rxn:3:60340:31366:111349,Cc1cc(F)nc(-c2cn(-c3ccc(C(=O)NC[C@]4(C)CC4c4ccccc4)cc3C)nn2)c1,TXXRYRHCQNMALA-YQAGWJQESA-N
rxn:3:60368:31762:124515,CC1CCC(C)(NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)CC1C,NPJDKGDFRWIUMU-UHFFFAOYSA-N
rxn:3:60368:31762:119761,CCC1(NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)CCCC(C)C1,SGOHZMQBGDVUMT-UHFFFAOYSA-N
rxn:3:59823:23206:122739,CCc1cccc(C#CCNC(=O)c2ccc(-n3cc(-c4ncn(C)n4)nn3)c(C(F)(F)F)c2)c1,GTPPOWAHABGMDZ-UHFFFAOYSA-N
rxn:3:60638:12099:75342,CCCc1cn(-c2ccc(C(=O)NCC(C)(C)c3ccco3)c(C)c2)nn1,CBDJIVLWGYAVTH-UHFFFAOYSA-N
rxn:3:60338:6155:79837,Cc1cccc(C2CC2C2CC2NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4nnn(C)n4)nn3)c2)c1,YMRNSRQREUMOQH-UHFFFAOYSA-N
rxn:3:60368:2946:88461,CCC(C(C)C)C(C)NC(=O)c1cccc(-n2cc(-c3cncn3CC)nn2)c1F,WFYKJYLMOQTROW-UHFFFAOYSA-N
rxn:3:60368:31762:70093,CCC1CCCC(C)(NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)C1,KTGIXZUELSGURK-UHFFFAOYSA-N
rxn:3:50803:31345:112418,Cc1cccc(CC2(CNC(=O)c3ccc(-n4cc(-c5ccc(C)c(F)n5)nn4)cc3)CC2)c1,AHLLIOCVTUWTKD-UHFFFAOYSA-N
rxn:3:60638:6155:131242,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NC(C)CC(C)(C)c1ccccc1,DHJZULRLXQCBFT-UHFFFAOYSA-N
rxn:3:60368:31762:100395,CCC1CCC(C)(NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)CC1,IFLRKGQFBXDJBC-UHFFFAOYSA-N
rxn:3:60368:31762:142093,CCC(CCc1cccc(C)c1)NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F,XCOWEUJJCHHKCN-UHFFFAOYSA-N
rxn:1:62535:23629,Cc1cc(-n2cc(C(C)n3cc(I)cn3)nn2)cnc1Cl,XVDHDOXVWZRESL-UHFFFAOYSA-N
rxn:1:65609:27896,O=C1CC(C(=O)O)Oc2cc(-c3cn(-c4c(Br)cc(Br)cc4Br)nn3)c(F)cc21,YOGPXQDPSOLTPL-UHFFFAOYSA-N
rxn:1:45259:32521,Oc1ccc(Cl)nc1C#CCCn1cc(-c2cnc(F)c(Br)c2)nn1,VMKFVRCBRRPDLR-UHFFFAOYSA-N
rxn:1:44511:36672,COc1c(C)cccc1-c1ccc(-c2cn(CC(O)CCl)nn2)cc1,AOKROPRDXMBRPY-UHFFFAOYSA-N
rxn:1:62374:2646,C[C@H](c1ccccc1Br)n1cc(-c2ccc(C3(N)CC3)cc2)nn1,XFMRIRKMJCTRIL-CYBMUJFWSA-N
rxn:1:56115:17755,CC1(C)C(=O)Nc2c(I)cc(-c3cn(CC4CC4c4ccc(C(=O)O)cc4Br)nn3)cc21,XTYVYJZYXGCYRB-UHFFFAOYSA-N
rxn:1:62688:6694,O=C(O)Cc1c2c(nn1Cc1cn(-c3cc(I)cc(I)c3I)nn1)CCCC2,HYEDZFWCZPOWSK-UHFFFAOYSA-N
rxn:1:48694:771,CC1(C)OI(n2cc(CCC3(CCI)N=N3)nn2)c2ccccc21,ZVDVDEXYGUTGPW-UHFFFAOYSA-N
rxn:1:53420:14014,CC(C)Oc1ccc(Br)cc1-c1cn(Cc2ncoc2C(F)F)nn1,RNTYJMIZHBLZBP-UHFFFAOYSA-N
rxn:1:48460:17309,CC(C)c1cc(-c2cn(-c3cccc(C(O)C(O)C(N)=O)c3)nn2)nn1-c1ccc(Cl)cc1Br,MAQOAUGZQFQSQH-UHFFFAOYSA-N
rxn:1:62374:28642,C[C@H](c1ccccc1Br)n1cc(-c2ccc3c(c2)CCC3N)nn1,FPKKHIOKLVBYGZ-GKOGFXNCSA-N
rxn:1:44511:37179,Cc1cc(F)c(C=O)cc1-c1ccc(-c2cn(CC(O)CCl)nn2)nc1,OYPSPDDHBUFBQW-UHFFFAOYSA-N
rxn:1:40941:15475,N#CCC1(Cn2cc(Cn3cc(I)c(C4CCCC4)n3)nn2)CC1,HPDFFOHZNUCTMV-UHFFFAOYSA-N
rxn:1:61809:27787,O=C(O)c1ccc2ccc(-c3cn(Cc4cc(Br)cc5c4OCC5)nn3)cc2n1,MNJBFLUXAIOMDL-UHFFFAOYSA-N
rxn:1:49433:23725,O=NN1CCC(c2cn(C3(CI)CNC3)nn2)C1,CMXUMWTXPUKHLK-UHFFFAOYSA-N
rxn:1:65609:5855,O=C(O)Cc1coc2cc(-c3cn(-c4c(Br)cc(Br)cc4Br)nn3)ccc12,WHLUVNRPYJISAB-UHFFFAOYSA-N
rxn:1:60026:31500,C[C@@H](N)c1ccc(-c2cn([C@@H]3CCc4c(Br)cccc43)nn2)cc1Cl,NDQIMCFOXPUFLQ-NSPYISDASA-N
rxn:1:53819:771,FC1(F)C(CCn2cc(CCC3(CCI)N=N3)nn2)C1c1c(Br)cncc1Br,PTVCJKUWMAXZJO-UHFFFAOYSA-N
rxn:1:60111:29098,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(Cc2cn(I)nn2)c1,QSXRRKJXIMRYFV-UHFFFAOYSA-N
rxn:1:53562:31628,O=C(c1ccc(I)cc1)c1cn(Cc2ccc(Br)cc2I)nn1,HTMRTFPSBKURRO-UHFFFAOYSA-N
rxn:1:43658:23883,OC[C@H]1CNC[C@H]1c1cn(CC#Cc2cc(Br)ccc2Br)nn1,QUUGTQXMCUOTTG-TZMCWYRMSA-N
rxn:1:49931:20555,Nc1ccc(C2C(Cn3cc(-c4cnc(Cl)c(I)c4N)nn3)C2(F)F)cc1N,GCOZHCQLCVHUAB-UHFFFAOYSA-N
rxn:1:60079:18240,Clc1nc(Br)ccc1Cn1cc(Cn2ncc(C3CC3)c2I)nn1,HBVKUIALMXQVIL-UHFFFAOYSA-N
rxn:1:51661:8693,C[Si](C)(CCCI)c1cn(CCC2CC2c2cnc(Br)cn2)nn1,RRPVGNFZWSNWTB-UHFFFAOYSA-N
rxn:1:62513:31229,Clc1ccc2c(c1)CC[C@H]2n1cc(-c2cc(Cl)cn3cncc23)nn1,SBPMIOBCQCYCTC-QGZVFWFLSA-N
rxn:1:60071:11835,Cc1cc(-n2cc(CCNc3nccc(C(=O)O)c3F)nn2)cc(C)c1I,WJCJFGYQHQWSMU-UHFFFAOYSA-N
rxn:1:55132:31811,CC(N)c1ccc(-c2cn(C3CCc4c(Br)cccc43)nn2)cc1Cl,NDQIMCFOXPUFLQ-UHFFFAOYSA-N
rxn:1:58140:8693,Cc1cc(-n2cc([Si](C)(C)CCCI)nn2)nc(Cl)c1C#N,CYBHUMFSNFXAPW-UHFFFAOYSA-N
rxn:1:57482:11964,OC(c1ccc(Cl)c(Cl)c1)c1cn(CCCc2c(Br)cncc2Br)nn1,KXELVQYCLDQITC-UHFFFAOYSA-N
rxn:1:62688:4510,COC(=O)C1(NCc2cn(-c3cc(I)cc(I)c3I)nn2)CCCCC1C,JUXIHOSCFWHHHL-UHFFFAOYSA-N
rxn:1:47710:4712,CC(Cc1cn(-c2nccc3c(I)c[nH]c23)nn1)C(=O)Nc1cc(Cl)cc(Cl)c1,IGMNAMUVBNRQFB-UHFFFAOYSA-N
rxn:1:42071:26396,Cc1cccc(Cl)c1C#CCn1cc(C2CC(=O)N(c3c(Cl)cncc3I)C2)nn1,QFPWTYLBKDXONL-UHFFFAOYSA-N
rxn:1:55014:26948,Cc1ccc(C2CC2Cn2cc(C3CC(=O)N(c4cc(Cl)c(I)cn4)C3)nn2)cc1,JWEBZTFCPHTFSF-UHFFFAOYSA-N
rxn:1:61753:22741,FC1(F)COCC1n1cc(-c2cncc(-n3nc(C4CC4)c(I)c3I)c2)nn1,YYFOOIAWQMOZKN-UHFFFAOYSA-N
rxn:1:46720:32154,Cc1ccc(Br)cc1C(O)c1cn(CCC=Cc2nc(Cl)ccc2O)nn1,RNTULSUAOIASHC-UHFFFAOYSA-N
rxn:1:43658:23784,Brc1ccc(Br)c(C#CCn2cc(C3(n4cc(Br)cn4)CCOCC3)nn2)c1,ZNHIBCSDJKENBB-UHFFFAOYSA-N
rxn:1:61679:31229,Cc1ccc2c(c1)[C@@H](n1cc(-c3cc(Cl)cn4cncc34)nn1)CCC2,SUWXWALKVTXSCQ-IBGZPJMESA-N
rxn:1:47638:5798,CC(C)(OCc1cccc(I)c1)c1cn(-c2cn[nH]c(=O)c2Cl)nn1,GOHPOEZVXDNKCE-UHFFFAOYSA-N
rxn:1:59847:3099,OC[C@H]1CC[C@@H](c2cn([C@@H]3CCCCC[C@H]3I)nn2)CC1,WBJMHJUWORATMI-HLPPOEQASA-N
rxn:1:52987:38353,Nc1cc(Cl)c(C2CC2CCn2cc(-c3nc(Br)cnc3N)nn2)cc1[N+](=O)[O-],RXZRPDDHZIVHTQ-UHFFFAOYSA-N
rxn:1:59968:16442,CCc1c(-c2cn(C3=C(Br)C(=O)OC3)nn2)cnn1-c1ccccc1OC(C)C,ZNEKKCCOKDALOZ-UHFFFAOYSA-N
rxn:4:179414:227793,COC(=O)c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1C,ABLOLTQNMZHWGT-UHFFFAOYSA-N
rxn:4:179654:226340,Cc1cc(CC2CO2)cc(-c2cc(C#N)cc(C3CC3)c2Cl)c1,LHMKLGSMMYEWGI-UHFFFAOYSA-N
rxn:4:216071:223922,CN(C(=O)c1cc(-c2ccc3[nH]cc(C4(C(F)(F)F)N=N4)c3c2)ccc1Cl)C1CCCCC1,JHIFZDKMMOTUDR-UHFFFAOYSA-N
rxn:4:215371:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cnc(C2(C(F)(F)F)N=N2)c(Cl)c1,BGZKPZDGJKFTAL-UHFFFAOYSA-N
rxn:4:218508:226043,COc1c(F)cc(Cl)c(-c2c(C)c3c(Cl)ncnn3c2C)c1[N+](=O)[O-],XUYORXMDYLSYEI-UHFFFAOYSA-N
rxn:4:210107:225762,CC(C)COc1cc(-c2c(F)ccc3c(Cl)c(C#N)cnc23)cc(Cl)c1F,DIXPDVNAMUATEC-UHFFFAOYSA-N
rxn:4:190737:224704,COc1cc2c(cc1-c1cc(F)c(F)c(N3CCC(C)CC3)c1)oc(=O)n2CC1CC1,ASAMXNQCUMGMPY-UHFFFAOYSA-N
rxn:4:182242:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cccc(C34CC3COC4=O)c2)ccc1Cl,KQORPVQRXXLLTF-UHFFFAOYSA-N
rxn:4:194805:226327,CC(=O)ON1C(=O)c2cccc3c(-c4ccc(C5(C#N)CC5)cc4Cl)ccc(c23)C1=O,HWEWNANVFJSRRF-UHFFFAOYSA-N
rxn:4:209579:227798,Cc1cc(F)ccc1-c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2F)nn1,LCTWHCOOBKYJPH-UHFFFAOYSA-N
rxn:4:212071:228187,COCc1ccc(-c2cc(C)c3c(Cl)n[nH]c3c2)c(Cl)c1,ANCQIZNQNWGGCF-UHFFFAOYSA-N
rxn:4:219804:227127,O=C(Cn1ncnn1)c1ccc(-c2ccccc2-c2ccoc2)cc1Cl,CXNVSYUNPMLQQY-UHFFFAOYSA-N
rxn:4:188169:226814,O=[N+]([O-])c1cc(F)c(-c2cnc(-c3ccco3)nc2Cl)c(OC(F)F)c1,GPCCQHDODIIJQQ-UHFFFAOYSA-N
rxn:4:212079:226775,COC(=O)c1cc(F)c(-c2ccc3[nH]nc(C)c3c2Cl)cc1Cl,YYPDQNBKMATLAO-UHFFFAOYSA-N
rxn:4:211535:226326,N#CC1(c2cccc(-c3cc(Cl)c4cncn4c3)c2F)CC1,ZQGKSVRLILEWLR-UHFFFAOYSA-N
rxn:4:218220:227990,CC(C)c1cc(Cl)ccc1-c1cc2[nH]n[n+]([O-])c2cc1F,RXIWTUBJQDLTMM-UHFFFAOYSA-N
rxn:4:212082:226772,COC(=O)c1cc(F)c(-c2cc(Cl)c3c(C)n[nH]c3c2)c(F)c1,GGOLQYLWQQNWRZ-UHFFFAOYSA-N
rxn:4:200137:229189,COC(=O)Cc1ccc(-c2c(F)ccnc2Cl)c(C#N)c1[N+](=O)[O-],GCJNUJDBMKYNJZ-UHFFFAOYSA-N
rxn:4:210275:225311,O=[N+]([O-])c1c(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)cc(F)c2cnccc12,KDEZTJHZYOMGOT-UHFFFAOYSA-N
rxn:4:212109:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1cc2c(cnn2C)cc1F,IRYXASZLBRTZQG-UHFFFAOYSA-N
rxn:4:196572:228714,Cc1cc(C#N)ncc1-c1ccc([Si](C)(C)C)c(Cl)n1,JYPNERQCJWJBAK-UHFFFAOYSA-N
rxn:4:217502:223570,Cc1cc(-c2c(F)ncc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)cc2[nH]nc(C#N)c12,QFEQIVLHGUYKRJ-UHFFFAOYSA-N
rxn:4:178780:227797,O=C(c1cc(-c2cc(Cl)c(F)cc2[N+](=O)[O-])c(Cl)cc1F)C(F)(F)F,DWYIJWTXWHWJKG-UHFFFAOYSA-N
rxn:4:218450:227734,Cc1nc2c(Cl)[nH]cnc-2c1-c1cc(Cl)cc([N+](=O)[O-])c1C,KCLPXJMNCXNXTE-UHFFFAOYSA-N
rxn:4:210458:224381,Cc1cn(-c2ccc(-c3c(C)ccc4c(Cl)c(C#N)cnc34)cc2C(F)(F)F)cn1,MQZFGUGPMOFRDE-UHFFFAOYSA-N
rxn:4:212144:224305,Cn1cc2ccc(F)c(-c3ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c3F)c2n1,NUDFGOQXGMAPFZ-UHFFFAOYSA-N
rxn:4:179721:228251,COc1cc(Cl)c(-c2ccc(OC3CCOC3=O)cc2)cc1C,AALWYIPVRUYRKE-UHFFFAOYSA-N
rxn:4:210305:226043,C#Cc1nn(C)c2ccc(-c3c(Cl)cc(F)c(OC)c3[N+](=O)[O-])cc12,UTJKKDSEMXYXRE-UHFFFAOYSA-N
rxn:4:220686:224700,Fc1cc(Cl)ccc1Oc1ccc(-c2ccc(-c3nn[nH]n3)cc2Cl)cc1,WGCVDVJAHVYGOL-UHFFFAOYSA-N
rxn:4:191592:226893,COC(=O)c1nc(Cl)c(-c2cc(Cl)c(C(F)(F)F)cc2F)cc1F,LGKSSXFQQJNKDO-UHFFFAOYSA-N
rxn:4:175144:223374,COCCOc1cc(C)c(-c2ccc3c(Cl)n[nH]c3c2)cc1F,SDMGPWBDBZIPRT-UHFFFAOYSA-N
rxn:4:218450:227980,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(C2CC2)cc1F,ACKRWYVVEBCIIQ-UHFFFAOYSA-N
rxn:4:195175:223043,O=C(NC1CC1)c1ccc(-c2c(F)cc([N+](=O)[O-])cc2Cl)cc1Cl,ZYDKCLQQJPFMES-UHFFFAOYSA-N
rxn:4:210204:223165,COc1cc(-c2ccc(NC(C)=O)c(C)c2Cl)c2c(Cl)[nH]nc2c1,ZNZZOVFPJAFZAA-UHFFFAOYSA-N
rxn:4:210368:227101,Cc1cc(-c2ccc3[nH]c(C#N)cc3c2C)c(Cl)cc1C1CC1,UFBOGGLTSLFRAE-UHFFFAOYSA-N
rxn:4:210533:225284,CC(C)Cc1cc(-c2cccc3c2nc(Cl)n3C2CC2)cnc1C(F)(F)F,VXTQXRPYQWNYNZ-UHFFFAOYSA-N
rxn:4:208152:228009,O=[N+]([O-])c1cc(Cl)c(-c2ccc(C3CC3)c(F)c2)cn1,VXCFIJLAOFLFIY-UHFFFAOYSA-N
rxn:4:205203:226344,COc1cc(-c2cnc(CC#N)c(C)c2)c(C2CC2)cc1Cl,MVARCSVZFQOXDY-UHFFFAOYSA-N
rxn:4:221010:226922,Cc1cc(C2CC2)cc(C)c1-c1cnc2c(Cl)ncnn12,WDABPDLUGNVTDG-UHFFFAOYSA-N
rxn:4:198752:226326,N#CC1(c2cccc(-c3cccc4cncc(Cl)c34)c2F)CC1,QHLDYZYSIRJUBL-UHFFFAOYSA-N
rxn:2:153842:165324,COc1ccccc1-n1cnc(C(C)Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)n1,UQJRNSRGGQXBGF-UHFFFAOYSA-N
rxn:2:135685:168588,CCC(Nc1cccnc1-c1nnnn1CC)n1nc2c(c1C(C)(C)C)C(=O)c1ccccc1-2,FSRWZFRUUQIRBV-UHFFFAOYSA-N
rxn:2:112818:169977,CCCC(C)n1ccc(NC(c2c[nH]c3c(CC)cccc23)C(CC)CC)n1,DHGBAVASIIDTMI-UHFFFAOYSA-N
rxn:2:124718:109244,Cc1c2c(c(NC(c3cn[nH]c3)C(C)C)c3c1CCC3)CCC2,KTPFVWNTMNSBAW-UHFFFAOYSA-N
rxn:2:147486:151109,COc1ccc2c(c1)c1c(n2C)C(Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)CC1,PIICFMNPAPGZMD-UHFFFAOYSA-N
rxn:2:135685:152324,CCn1nnnc1-c1ncccc1NC(C)c1ccc(-c2ccc3[nH]ncc3c2)cc1,ANHFEPLVPKBJLV-UHFFFAOYSA-N
rxn:2:68063:172007,CCCC(Nc1n[nH]c(=O)n1CC)c1ccc(-c2ccc3c(c2)OCO3)cc1,UNGKYCDLCRUJMI-UHFFFAOYSA-N
rxn:2:134710:170015,COc1cc(-c2cc(C(C)Nc3cccc4nncn34)ccc2C)ccc1C,LAESKABJNPXCJA-UHFFFAOYSA-N
rxn:2:72410:170211,CCC(C)(C)c1[nH]nc(NC2c3ccccc3-c3ccc4ccccc4c32)c1C,IJEIAUQNDZKOAL-UHFFFAOYSA-N
rxn:2:148986:95150,CC(C)CC1CCCCC1Nc1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,JUIGELSHNZFVGT-UHFFFAOYSA-N
rxn:2:72847:159875,Cc1cc(NC(CN(C)CC(C)C)c2c[nH]c3ccccc23)nn1C(C)C1CC1,KDIBGKCYIIPTLM-UHFFFAOYSA-N
rxn:2:124587:112249,CCc1cc(CC)c(C(CC)NCC2(c3nnn[nH]3)CC2)c(CC)c1,WTFQISNWOCJBMC-UHFFFAOYSA-N
rxn:2:116100:155993,COn1c(NC2CCC(n3cc(-c4cccc5c4OCC5)cn3)CC2)c(N=O)c(=O)[nH]c1=O,TWTKFHTWQWPYRX-UHFFFAOYSA-N
rxn:2:153842:150386,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccccn2)c2nc3ccccc3n2C)cc1,LSIFZBUKFFVAAU-UHFFFAOYSA-N
rxn:2:72481:170015,COc1cc(-c2cc(C(C)Nc3ncnc4nncn34)ccc2C)ccc1C,ASWUYMJGEZLMMF-UHFFFAOYSA-N
rxn:2:147486:143205,CCOC(C)n1cc(-c2ccc3c(c2)OCCC3Nc2cc(-c3ccc(=O)[nH]n3)ccc2C)cn1,LFYDGLCWNWGCQQ-UHFFFAOYSA-N
rxn:2:67823:150000,Cc1ncc2c(NC(C)c3ccc(C)c(-c4ccc5c(c4)CC5)c3)ncnc2n1,JHBDGNPRVKSIRU-UHFFFAOYSA-N
rxn:2:66023:156825,COc1cc2[nH]ncc2cc1-c1ccc(C(C)Nc2cc(C)nc3c(C4CC4)cnn23)cc1C,FGCMAACTPBXFJJ-UHFFFAOYSA-N
rxn:2:153842:122394,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2cccc(C(C)C)c2)c2ccco2)cc1,YRHWXEBCMCHWNW-UHFFFAOYSA-N
rxn:2:91526:147508,CCCCn1nnnc1NC(C)c1ccc(OC)c(-c2cnn(C3CCCC3)c2)c1,IUSLRWYSVZIGCH-UHFFFAOYSA-N
rxn:2:136355:151132,CC(=O)n1cc(-c2ccc3oc(=O)c(C(C)Nc4cccc(-c5ccc(=O)[nH]n5)c4)cc3c2)cn1,BPKSRIZRPUXLRH-UHFFFAOYSA-N
rxn:2:96951:159190,Cc1cc(C(C)Nc2ccnc3occc23)ccc1-c1cnc2cc[nH]c2c1,RQWMXSBVLAHGAU-UHFFFAOYSA-N
rxn:2:125488:129807,CCC(C)Cn1cccc(NC(C)c2ncccc2C(C)(C)C)c1=O,GNOGEIMYPJARCS-UHFFFAOYSA-N
rxn:2:122351:171222,Cc1cc(-c2ccnc(OC(C)(C)C)c2)ccc1C(C)Nc1c[nH]nn1,FZYOXUGASVDVDN-UHFFFAOYSA-N
rxn:2:72417:76835,CCn1nnnc1-c1ccncc1NC1CCc2c(C3CC3)cccc21,JOJOFDDKSQOEAD-UHFFFAOYSA-N
rxn:2:131907:173045,Cc1cc(C)c(-c2ccc(C3CCC(Nc4ncc(=O)[nH]n4)CC3)cc2)cc1C,VIRZAFDQOCNTBV-UHFFFAOYSA-N
rxn:2:141159:81060,CC1(C)CC12CCCC2Nc1ccc(-c2nnnn2C2CC2)cc1,NVRRIKOQPVXLKY-UHFFFAOYSA-N
rxn:2:73951:159146,Cc1cc(C)c2cccc(C(C)Nc3cn[nH]c(=O)c3)c2n1,WPDWBPSECMTEPQ-UHFFFAOYSA-N
rxn:2:164149:146194,COc1ccc(Cn2[nH]c(=O)cc2NC2COc3cccc4c(OC)ccc2c34)cc1C,JMXZSKOKKJTDGD-UHFFFAOYSA-N
rxn:2:95030:173118,CCC(Nc1cccc2c(=O)[nH]ncc12)c1ccc(-c2cc3cn[nH]c3cc2C)cc1,KZRXUEZXJKSHDB-UHFFFAOYSA-N
rxn:2:151212:81380,COc1cc(C)cc(C)c1-c1[nH]nc(NC(c2cn[nH]c2)C(C)(C)C)c1C,APVIPQSXDXUKKR-UHFFFAOYSA-N
rxn:2:87213:134535,CCc1c(C(C)CC)n[nH]c1NC(COC(C)(C)C)c1ccc(C)cc1C,ZEJINIPTCXIAKS-UHFFFAOYSA-N
rxn:2:165196:142887,CC1(C)Oc2ccc(NC3CCc4cc(-c5ccc6[nH]c(=O)[nH]c6c5)ccc4C3)cc2-n2nnnc21,SGEZWZXMOUVMBE-UHFFFAOYSA-N
rxn:2:167890:107085,COc1cccc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C(C)C)cc2)n1,GUDDFLWZAAXQTO-UHFFFAOYSA-N
rxn:2:122572:103965,C=C=Cc1cccc2c1CCCC2Nc1[nH]nc(C(C)C(C)C)c1CC(C)C,FECVNOSUTZVTIU-UHFFFAOYSA-N
rxn:2:92434:139653,CC(C)CC(NC(C)c1cccc2c1C(F)(F)OC2(F)F)c1nnn[nH]1,YSTUMDPHGZWTMP-UHFFFAOYSA-N
rxn:2:112676:169539,CC(C)n1nnc(NC2c3ccccc3-c3ccc(-c4ccc5cn[nH]c5c4)cc32)c1C1CC1,OKOYYKXMFWISOZ-UHFFFAOYSA-N
rxn:2:81404:104850,COc1cc2nccn2cc1C(C)Nc1cnnc2c(OC)cc(C)cc12,LPBMCTIYBUIVIA-UHFFFAOYSA-N
rxn:2:130370:159114,COc1ccc(C)cc1-n1cc(C(C)Nc2cc(=O)c3[nH]nnc3[nH]2)c(=O)cc1C,UHQKOVCOIYUOAR-UHFFFAOYSA-N
rxn:2:163812:168058,COc1ccc2c(c1)CCc1cc(C(C)Nc3ncnc4c3[nH]c(=O)c(=O)n4C(C)C)ccc1-2,SNAWCSOYHIVABK-UHFFFAOYSA-N
rxn:3:60338:38746:128708,CCCC(C)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ncc(F)cn3)nn2)c1)c1ccc2c(c1)COC2,MGNSYWVUXRWCTM-UHFFFAOYSA-N
rxn:3:50803:2758:107244,O=C(NC1CCC12CCCc1ccccc12)c1ccc(-n2cc(CC(F)F)nn2)cc1,HHHVFQXRBJCALI-UHFFFAOYSA-N
rxn:3:59820:5993:142033,CONC(=O)c1cc(-n2cc(-c3nn(CC4CC4)c4ccccc34)nn2)cc(C(F)(F)F)c1,RELYPOWVFWAIMS-UHFFFAOYSA-N
rxn:3:60368:31762:138741,CCOc1ccc(C2CC2C(C)NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)cc1,YOKRMVGFETZCHJ-UHFFFAOYSA-N
rxn:3:60368:31762:73389,Cc1cc2c(c(C)c1NC(=O)c1cccc(-n3cc(-c4cncn4C(C)C)nn3)c1F)OCO2,RKTXEWADHQKDES-UHFFFAOYSA-N
rxn:3:60582:39496:82231,C=CC[C@H](C(=O)Nc1c(C2CCCC2)cccc1C1CCCC1)n1cc(C2CC3CC3C2)nn1,REOCMFDKQBNNLR-MSUZHBRESA-N
rxn:3:60340:23188:93192,Cc1cc(C(=O)NC2(c3ccc4c(c3)CCO4)CC2)ccc1-n1cc(CC2(C#N)CC(F)(F)C2)nn1,MEXHSOUOVWRRBX-UHFFFAOYSA-N
rxn:3:60368:31762:109691,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC3C4CCC(C4)C3c3ccco3)c2F)nn1,YOGNPCCABLDMQD-UHFFFAOYSA-N
rxn:3:51064:23806:110163,COc1cccc(C2C(Cn3cc(C4(n5cncn5)CC4)nn3)C2(F)F)c1C(=O)NCCc1ccc2ccccc2c1,NJKKMDCFJAJIFB-UHFFFAOYSA-N
rxn:3:60368:31762:97595,COc1cccc(CC2CCCC2NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)c1,JECREEBBQDFSTG-UHFFFAOYSA-N
rxn:3:60368:31762:108423,Cc1cc(C)c2c(c1)OCCCC2NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F,OCFHFVZMQSLERV-UHFFFAOYSA-N
rxn:3:50803:24137:136898,CC(C)(C)CC(NC(=O)c1ccc(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)cc1)c1ccc2c(c1)COC2,ZUIGCDRPCHYXGA-NHIDMIJISA-N
rxn:3:52488:31762:69062,Cc1ccc(CC(C)(C)NC(=O)c2cccc(C3CC3CCn3cc(-c4cncn4C(C)C)nn3)n2)c(C)c1,YJOVCGUXBRNAMF-UHFFFAOYSA-N
rxn:3:60368:31762:107073,CC[C@H](NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F)c1ccc2c(c1)CCO2,LMCIWCCIDKLQGE-FQEVSTJZSA-N
rxn:3:40071:31762:71253,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC3(C4(c5ccccc5)CC4)CC3)c2)nn1,OACYZIWULYBEAZ-UHFFFAOYSA-N
rxn:3:59820:17612:108745,CC(C)C(C)n1nc(-c2cn(-c3cc(C(=O)N[C@@H]4C[C@@H]4F)cc(C(F)(F)F)c3)nn2)cc1C1CC1,QHPRLAOYQMFSEV-WFELRXAXSA-N
rxn:3:60368:31762:141412,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC(CCc3ccco3)C3CC3)c2F)nn1,BHAKGOREMFGSFV-UHFFFAOYSA-N
rxn:3:60338:2758:86332,CC1(C)CC1(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1,GAABNZPHXPAUNE-UHFFFAOYSA-N
rxn:3:49156:38256:103418,CCC1(C(C)NC(=O)C(COC)n2cc(-c3ccc(F)c(F)c3)nn2)COC1,RHKBCWKJRJUPTA-UHFFFAOYSA-N
rxn:3:50803:8803:73949,C=CCCc1cn(-c2ccc(C(=O)NCC(C)c3cc(C)ccc3C)cc2)nn1,BYVGHTPPDSXWPG-UHFFFAOYSA-N
rxn:3:50803:8716:105514,COc1cc(C)c(CC2(NC(=O)c3ccc(-n4cc(C5CC5(F)F)nn4)cc3)CC2)cc1C,SFDQQUJFXOFJKL-UHFFFAOYSA-N
rxn:3:50803:12104:76538,CCc1cn(-c2ccc(C(=O)NCC3CC3c3ccccc3OC)cc2)nn1,ZMZSTIGTGIGXEX-UHFFFAOYSA-N
rxn:3:60368:31762:97843,COc1cc([C@H](NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)C2CC2)ccc1C,GGDFPVYQIAESSL-AREMUKBSSA-N
rxn:3:49508:8781:157940,C=CCc1cn(-c2cccc(C#CC(=O)Nc3cc4c(C)cc(=O)oc4cc3C)c2)nn1,ZVEFEPPEPFDBHN-UHFFFAOYSA-N
rxn:3:60368:31762:91645,CC[C@@H](NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F)c1ccc2c(c1)CCO2,LMCIWCCIDKLQGE-HXUWFJFHSA-N
rxn:3:60368:31762:138586,COc1cc([C@@H]2CC[C@H]2NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)c(OC)cc1C,DGXIUULKHQZLLM-GHTZIAJQSA-N
rxn:3:60368:31762:122277,CC[C@@H](NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F)c1cc(OC)c2c(c1)OCO2,JIOQJNPMPJWWFI-GOSISDBHSA-N
rxn:3:50803:2758:73266,Cc1cccc2c1OCCCC2(C)CNC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,ZWVGXIBJMHPAJD-UHFFFAOYSA-N
rxn:3:50803:6155:109472,CC(CNC(=O)c1ccc(-n2cc(-c3nnn(C)n3)nn2)cc1)Cc1ccccc1,ZPGCQGFBLKLEQB-UHFFFAOYSA-N
rxn:3:60638:39087:71741,Cc1cc(-n2cc(C3CC3)nn2)ccc1C(=O)NCC(F)c1ccc2c(c1)CCO2,FNEIOSLYHFKTTE-UHFFFAOYSA-N
rxn:3:50803:8803:114740,C=CCCc1cn(-c2ccc(C(=O)NCC3CC34CCc3ccccc34)cc2)nn1,XESGGBQPBAIDDL-UHFFFAOYSA-N
rxn:3:60368:31762:89843,CC(NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F)C1CC1c1ccc2c(c1)CCO2,QQFUJRUTRVLWJV-UHFFFAOYSA-N
rxn:3:50803:3279:73949,Cc1ccc(C)c(C(C)CNC(=O)c2ccc(-n3cc(C(C)(C)C#N)nn3)cc2)c1,MTVPDWMKJQRBMP-UHFFFAOYSA-N
rxn:3:60368:31762:132405,CCC(C)[C@H](NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F)c1cccc2c1OCCO2,VCEYGUYUWTXLMH-IHZSNKTASA-N
rxn:3:60368:31762:84394,COc1ccccc1CC(NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1F)C1CCOC1,FTVQBQDPLIUHDW-UHFFFAOYSA-N
rxn:3:50803:1255:73665,CC(CNC(=O)c1ccc(-n2cc(-c3c(F)c(F)cc(F)c3F)nn2)cc1)c1c2c(cc3c1OCC3)OCC2,RHGPWRSSZWTSGH-UHFFFAOYSA-N
rxn:3:60338:808:118899,Cc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)c(-n3cc(CCCF)nn3)c1)C(F)CC2,GILBMUVNEIZSNB-UHFFFAOYSA-N
rxn:3:42877:12104:76478,CCc1cn(CC#Cc2ccc(C(=O)NCC(C)(C)c3ccccc3C)cc2F)nn1,CTYDIASDMSDIJN-UHFFFAOYSA-N
rxn:3:60338:2758:131626,CC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC(F)F)nn2)c1)(CC1COC1)c1ccco1,FVYXMHHIAIWOLU-UHFFFAOYSA-N
rxn:3:60338:35117:85776,C=C(C)c1cn(-c2cc(C(=O)NC[C@@H](C)c3ccc4ccccc4c3)ccc2C(F)(F)F)nn1,OYLMFZQTXDXOKQ-QGZVFWFLSA-N
rxn:3:50803:31361:144500,N#CC1CC(c2cn(-c3ccc(C(=O)Nc4cc5ccc4CCc4ccc(cc4)CC5)cc3)nn2)C1,YCZZOPQVIZWYHQ-UHFFFAOYSA-N
rxn:3:48101:2946:139755,CCn1cncc1-c1cn(-c2cccc(OCC(=O)N[C@H](c3cc(OC)ccc3OC)C(C)(C)C)c2)nn1,HUGDRUBECBEPAD-HHHXNRCGSA-N
rxn:3:50803:927:137649,CC(C)(C#N)CCc1cn(-c2ccc(C(=O)NCC3CC34CCOc3ccccc34)cc2)nn1,DDWKLKMIDKYXAU-UHFFFAOYSA-N
rxn:3:50803:39087:94173,CC(C)C(CNC(=O)c1ccc(-n2cc(C3CC3)nn2)cc1)C1(c2ccco2)COC1,JSTSARZWNOOXDE-UHFFFAOYSA-N
rxn:3:60340:39087:82110,COC1C(NC(=O)c2ccc(-n3cc(C4CC4)nn3)c(C)c2)C1(C)c1ccccc1,AWVBXKKZIGAXDQ-UHFFFAOYSA-N
rxn:3:60338:39496:116168,Cc1ccc(CC2COCCC2NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC5CC5C4)nn3)c2)cc1,MRJREOBFCDKLOO-UHFFFAOYSA-N
rxn:3:60338:31762:126389,CCC(C)(CC)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cncn3C(C)C)nn2)c1,MVIZKEMYMAZSES-UHFFFAOYSA-N
rxn:3:60638:39087:88271,COc1cccc2c1C(CNC(=O)c1ccc(-n3cc(C4CC4)nn3)cc1C)CC2,GWYQMOLMQDPFEF-UHFFFAOYSA-N
rxn:3:50803:23186:155192,CC(NC(=O)c1ccc(-n2cc([C@H]3C[C@H]3C#N)nn2)cc1)c1ccc2oc3ccccc3c2c1,BSSYMSCKWBKOMI-GNAUSZLLSA-N
rxn:3:59818:31762:92333,CC(C)n1cncc1-c1cn(-c2ccc(F)c(C(=O)NC[C@@H](C)c3ccccc3)c2)nn1,ORLZOSXPXBNDHH-QGZVFWFLSA-N
rxn:3:60580:28656:134993,C=CC[C@@H](C(=O)NC1(C2CCCO2)CC1)n1cc(-c2cc(F)ccc2C(F)F)nn1,LNRYTYLWTIAQLK-ZENAZSQFSA-N
rxn:3:60338:39496:96984,CCC(CCC(C)(C)C)(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1)C(C)C,DVBLXVKNIFHCDQ-UHFFFAOYSA-N
rxn:3:60054:31762:80661,Cc1ccc(C)c(CC(C)(C)NC(=O)C23CC(Cn4cc(-c5cncn5C(C)C)nn4)(C2)C3)c1,RXYCXIRLOOSBDU-UHFFFAOYSA-N
rxn:3:60638:32416:114594,COc1cccc(OCC(NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2C)C(C)(C)C)c1,GTXQOXTXQHTZAK-UHFFFAOYSA-N
rxn:3:50803:808:74609,Cc1ccc(C)c(OCC(C)NC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)c1,AIFOAAKRHWEUDV-UHFFFAOYSA-N
rxn:3:60638:3846:89559,Cc1cc(-n2cc(C3CC(F)C3)nn2)ccc1C(=O)NC1CC1(C)c1ccco1,GURDPAIQYNMLEI-UHFFFAOYSA-N
rxn:3:43542:23799:142033,CONC(=O)c1ccc(C#CCn2cc(C3(n4cccn4)CCCC3)nn2)cc1C(F)(F)F,PKXPMFZTYZGQBW-UHFFFAOYSA-N
rxn:3:49156:27844:66069,COCC(C(=O)NC1CCCC12CC2)n1cc(-c2ccc3c(F)cccc3n2)nn1,BOQXAMVBMRHDRM-UHFFFAOYSA-N
rxn:3:50803:6155:113765,COc1ccc([C@H](NC(=O)c2ccc(-n3cc(-c4nnn(C)n4)nn3)cc2)C2CCC2)cc1C,ROZIVBUMQNAXLQ-JOCHJYFZSA-N
rxn:3:50803:32195:109319,CC(NC(=O)c1ccc(-n2cc(-c3cc(F)cnc3F)nn2)cc1)C(F)(F)c1ccc2c(c1)OCCCO2,SOFSNUNWEYVFGE-UHFFFAOYSA-N
rxn:3:49156:27844:91000,COCC(C(=O)NC1CC1C1CC1C)n1cc(-c2ccc3c(F)cccc3n2)nn1,CJTULLJGDYWHHT-UHFFFAOYSA-N
rxn:3:50803:12191:117790,CCOc1cc(C)c(CC(C)(C)NC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2)cc1C,KTRPROYFPCHBMX-BJKOFHAPSA-N
rxn:3:40071:32416:76724,Cc1cccc(C)c1OCC(NC(=O)c1cccc(-n2cc(C3CC(C)(C#N)C3)nn2)c1)C(C)(C)C,NLMIBDWRMMBHPW-UHFFFAOYSA-N
rxn:3:56164:30887:142033,CONC(=O)c1ccc(C2CC2Cn2cc(C[n+]3cccc4ccccc43)nn2)c(C)c1,FDZWYMZIWTXHRN-UHFFFAOYSA-O
rxn:3:60338:32083:163321,C=C1CC(c2cn(-c3cc(C(=O)NCC4(Cc5cccc6ccccc56)CC4)ccc3C(F)(F)F)nn2)C1,JHIMIOLEJYAKRW-UHFFFAOYSA-N
rxn:3:50803:2998:105173,COc1cc(C(C)(C)NC(=O)c2ccc(-n3cc(Cc4cc(F)cc(F)c4)nn3)cc2)ccc1C,YTUQZYNZASXFOO-UHFFFAOYSA-N
rxn:3:50803:39087:138532,Cc1cccc(OCC(C)CNC(=O)c2ccc(-n3cc(C4CC4)nn3)cc2)c1C,VXRHNHQCNGPUKQ-UHFFFAOYSA-N
rxn:3:48101:2946:86245,CCn1cncc1-c1cn(-c2cccc(OCC(=O)N[C@H](c3ccoc3)C3CCC3)c2)nn1,OXKJMACUGWCQGE-DEOSSOPVSA-N
rxn:3:50803:39714:73549,CC(CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1)Cc1ccc2c(c1)OCO2,LBQKRCAIGOAJFS-UHFFFAOYSA-N
rxn:3:62284:29621:142242,CCCC(C)(CNC(=O)[C@H](CC(C)C)n1cc(-c2ccn(C)c2)nn1)C1CCCC1,OSCCIUGDFNDMGH-OWJIYDKWSA-N
rxn:3:60368:2946:124620,CCn1cncc1-c1cn(-c2cccc(C(=O)N[C@]3(COC)C[C@@H]4CC[C@H]3C4)c2F)nn1,IRYWCLJTQQAHDI-SYJLOODJSA-N
rxn:3:59820:11968:139336,O=C(NCC1C[C@H]2CC[C@@H]1C2)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,QRPLTUWVQABETB-BTPDTDQASA-N
rxn:3:59820:39087:91659,CC1(C)C2CCC(C2)C1NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,YNRLNEATLGVJDO-UHFFFAOYSA-N
rxn:3:60338:12104:166472,CCc1cn(-c2cc(C(=O)Nc3ccc4oc(=O)cc(C)c4c3)ccc2C(F)(F)F)nn1,FJOSARWKNPRHOU-UHFFFAOYSA-N
rxn:3:60338:24137:85331,CC(NC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)c1)C(F)(F)c1ccc2c(c1)CCCC2,KEYROJBWIJCAFX-CGDWMNPFSA-N
rxn:3:42911:18905:118657,COc1ccccc1C(NC(=O)Cc1ccc(C#CCn2cc(-c3ccnn3C(C)c3cccc(F)c3F)nn2)cc1)c1ccco1,IJTPKNMJECQTBJ-UHFFFAOYSA-N
rxn:3:60338:6155:102731,COc1cc(C(C)C)ccc1C1(C)CC1CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3nnn(C)n3)nn2)c1,JEQWXRXAUQMHMX-UHFFFAOYSA-N
rxn:3:59820:12104:118989,CCc1cn(-c2cc(C(=O)NCCCC3CCc4c(cccc4OC)C3)cc(C(F)(F)F)c2)nn1,KKUPRONOEJPSNN-UHFFFAOYSA-N
rxn:3:60338:39027:106087,CCC(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ccc(F)nc3)nn2)c1)C1(c2ccco2)COC1,ZKYJLBUMTXIVFQ-UHFFFAOYSA-N
rxn:3:50803:8716:66946,COc1ccc([C@@H](NC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)C(C)C)cc1OC,DHFKQPMLKLFHIQ-YSYXNDDBSA-N
rxn:3:62819:8803:71253,C=CCCc1cn(Cc2ccc(C(=O)NC3(C4(c5ccccc5)CC4)CC3)cn2)nn1,JYPVEYFJSPHCLV-UHFFFAOYSA-N
rxn:3:47746:39087:70525,CC(C)[C@@H](C#CC1CC1)NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4CC4)nn3)c(F)cc2c1=O,CTLTZPVSJXGNAB-OAQYLSRUSA-N
rxn:3:59820:11968:117832,O=C(NCCCc1coc2ccccc12)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,NTMXLPULDBIUMS-UHFFFAOYSA-N
rxn:3:60338:39496:130556,CC(C)OCCC1Cc2ccccc2C1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC4CC4C3)nn2)c1,RWLPVPFLWVUKEP-UHFFFAOYSA-N
rxn:3:50803:9307:78264,CC(NC(=O)c1ccc(-n2cc(-c3cncc(F)c3)nn2)cc1)C(C)(C)c1ccccc1,KZVVSYCPUSNTPR-UHFFFAOYSA-N
rxn:3:49156:38590:74254,COCC(C(=O)NC(C)(C)[C@H]1CCOC1)n1cc(-c2cc(F)cc(F)c2)nn1,GEJFKIGDPYIRTQ-CWQZNGJJSA-N
rxn:3:59820:12099:69471,CCCc1cn(-c2cc(C(=O)NCCC3CC3c3cccc4c3OCO4)cc(C(F)(F)F)c2)nn1,VHPYLERUFUEZOI-UHFFFAOYSA-N
rxn:3:43458:9305:132521,CCOCC(C(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C)n1cc(-c2cc(F)ccc2F)nn1,IARCETDTOPNMFH-WNNIHLGRSA-N
rxn:3:50803:39007:88718,Cc1ccc(C2CC2CNC(=O)c2ccc(-n3cc(-c4ncc(C)cc4F)nn3)cc2)cc1,JHQOCXZQNUSPPE-UHFFFAOYSA-N
rxn:3:59820:2758:120972,O=C(Nc1c2c(cc3c1C1(CC3)CC1)CCC2)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,QUAUISPAHTUOCG-UHFFFAOYSA-N
rxn:3:59820:12104:81297,CCc1cn(-c2cc(C(=O)NOC(C)C3C4CC5CC(C4)CC3C5)cc(C(F)(F)F)c2)nn1,QWLXRCVUPKQXMT-UHFFFAOYSA-N
rxn:3:60638:39714:67336,Cc1cc(-n2cc(CCCC#N)nn2)ccc1C(=O)NC(Cc1cccc2ccccc12)C(C)C,SAYZVBLJFIYBHB-UHFFFAOYSA-N
rxn:3:50803:927:169819,CCC(C)[C@@H](NC(=O)c1ccc(-n2cc(CCC(C)(C)C#N)nn2)cc1)c1ccc(C)c2ccccc12,BTWJTWIMIOUWEB-NLLRYDLESA-N
rxn:3:60338:32082:139822,Cc1cc(C)c2c(c1)OCC2CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cnn(C)n3)nn2)c1,CRRALPYTJPVYNX-UHFFFAOYSA-N
rxn:3:60340:39087:82032,Cc1cc(C(=O)NCC2c3ccccc3CC2(C)C)ccc1-n1cc(C2CC2)nn1,GHTQUXGMUPLFAW-UHFFFAOYSA-N
rxn:3:60638:39714:101713,CCC(C)(CNC(=O)c1ccc(-n2cc(CCCC#N)nn2)cc1C)CC1CCCC1,MIIZYKNCFJXRPW-UHFFFAOYSA-N
rxn:4:221892:228147,CCCc1cc(-c2c[nH]c3c(N=[N+]=[N-])nccc23)cnc1Cl,JRWZPUIRMNLNRI-UHFFFAOYSA-N
rxn:4:188740:226340,N#Cc1cc(-c2ccc([N+](=O)[O-])cc2OC2CC2)c(Cl)c(C2CC2)c1,PWJLUQUXVCXRCO-UHFFFAOYSA-N
rxn:4:217551:222400,Cc1cc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ncc([N+](=O)[O-])n2c1,ZEWOYZPUECRKOR-UHFFFAOYSA-N
rxn:4:191620:226814,O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)cc1-c1cnc(-c2ccco2)nc1Cl,APSXQLNTNRFWNQ-UHFFFAOYSA-N
rxn:4:201241:229189,COC(=O)c1c(-c2c(F)ccnc2Cl)cc(C#N)cc1[N+](=O)[O-],BXWIBYGPCQLKNK-UHFFFAOYSA-N
rxn:4:181853:222898,COC(=O)CNC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2Cl)cc1,JWPJFZSTPABYNB-UHFFFAOYSA-N
rxn:4:217015:222949,Cc1nc(-c2ccc(-c3cc4[nH]ncc4cc3OC(F)(F)F)cc2Cl)n[nH]1,RGCVUNPHRMDWBO-UHFFFAOYSA-N
rxn:4:176867:226935,Cc1cncc2ccc(-c3ccc(Cl)c(OCC(C)(F)F)c3)cc12,KBGVAODPCGJBOZ-UHFFFAOYSA-N
rxn:4:204974:226043,C#CCn1cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])cn1,WPHBTHYBCKLXBI-UHFFFAOYSA-N
rxn:4:179721:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(OC2CCOC2=O)cc1,SYWAXXGQSZPTOG-UHFFFAOYSA-N
rxn:4:191365:225064,Cc1ccccc1-c1cc(-c2ccc(F)c(CC#N)c2F)cnc1Cl,XTYLUZAKSLQAJC-UHFFFAOYSA-N
rxn:4:182113:226043,COc1c(F)cc(Cl)c(-c2ccc3oc(C(F)F)cc3c2)c1[N+](=O)[O-],GFIIRAVXYFMMRE-UHFFFAOYSA-N
rxn:4:195924:228714,Cc1cc(C#N)ncc1-c1cc(Cl)c(-c2ccoc2)cn1,QTQJQUQCTRQXSZ-UHFFFAOYSA-N
rxn:4:212119:226043,COc1c(F)cc(Cl)c(-c2nn(C)c3cccc(F)c23)c1[N+](=O)[O-],OPVNKKPZDJGPPY-UHFFFAOYSA-N
rxn:4:191936:224302,CO/N=C/c1cc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2F)cc(F)c1F,HKUIVPVTQOEZPK-OPEKNORGSA-N
rxn:4:191633:226814,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2cnc(-c3ccco3)nc2Cl)c1F,GFBWMBQFALPIDW-UHFFFAOYSA-N
rxn:4:180504:223366,Clc1cc(-c2ccc(C3CC3)c(C3CCCCO3)c2)cc2[nH]ncc12,XVOQABFRMBYTPX-UHFFFAOYSA-N
rxn:4:196468:226326,N#CC1(c2cccc(-c3cncc(-c4cccc(F)c4Cl)c3)c2F)CC1,LOJPJRUJSWYWOS-UHFFFAOYSA-N
rxn:4:211535:226907,Clc1cc(-c2cccc3c2CCC32CC2)cn2cncc12,DFBWSCXIIPOCIZ-UHFFFAOYSA-N
rxn:4:217536:227520,CCn1cc(-c2cnc(OC(C)C)cc2F)c2ncnc(Cl)c21,LGQLZHBCNYZHAE-UHFFFAOYSA-N
rxn:4:221576:228876,N#CCn1nc([N+](=O)[O-])nc1-c1cnn(C2CC2F)c1,DWEISEOXYLWXCH-UHFFFAOYSA-N
rxn:4:195539:226853,CCc1ncc(-c2c(Cl)ccc(OC)c2[N+](=O)[O-])cc1F,HTIYOEVZESSUDG-UHFFFAOYSA-N
rxn:4:218144:226189,Fc1cc(-c2ccc(C3CCCC3)c(F)c2)c2[nH]nnc2c1,GCYARPXQGLZBSD-UHFFFAOYSA-N
rxn:4:216424:226894,Cc1nc([N+](=O)[O-])c(-c2cc(Cl)c(F)cc2C(F)(F)F)[nH]1,XHNWRLUESJTEAX-UHFFFAOYSA-N
rxn:4:199067:226134,Cc1c(-c2nc(Cl)c(C)c3ccccc23)cc(C#N)cc1C1CC1,WPLYDQIMPWDASE-UHFFFAOYSA-N
rxn:4:218122:226148,C[Si](C)(C)C#Cc1cccc(-c2cc(Cl)nc3cn[nH]c23)c1,RZBFYWWVUKXCIL-UHFFFAOYSA-N
rxn:4:218450:222647,Cc1cc(-c2c(C)nc3c(Cl)[nH]cnc2-3)c(C)cc1NC(=O)OC(C)(C)C,QDTARRJJDKBEOB-UHFFFAOYSA-N
rxn:4:188221:227723,O=C(C[N+](=O)[O-])c1ccc(-c2ccc(OC(F)F)c(Cl)c2)cc1,SRUCARFBSHWWTH-UHFFFAOYSA-N
rxn:4:212061:228716,Cc1cc(-c2c[nH]c3c(Cl)ncc(C)c23)cnc1C#N,MOXNOEQLEYIIEQ-UHFFFAOYSA-N
rxn:4:181836:226780,COc1c(F)cc(-c2ccc([Si](C)(C)C)cc2)c(OC)c1Cl,WNEPXFJTFJUVFD-UHFFFAOYSA-N
rxn:4:218439:226510,Cc1[nH]c2c(Cl)ncnc2c1-c1ccnc(OCC(C)C)c1Cl,VUCNXIQGWGFGGW-UHFFFAOYSA-N
rxn:4:220659:227101,Cc1cc(-c2cn(-c3cnc(Cl)cn3)cn2)c(Cl)cc1C1CC1,OQQQGGNRTAOJFB-UHFFFAOYSA-N
rxn:4:195175:227793,O=[N+]([O-])c1cc(F)c(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1,RDDUFTBCTPMCKV-UHFFFAOYSA-N
rxn:4:210294:224604,Cc1nc2cc(-c3cc(F)c4c(Cl)nccc4c3[N+](=O)[O-])c(F)cc2n1C(C)(C)C,OYPPRZXKTLRXDM-UHFFFAOYSA-N
rxn:4:212138:226043,COc1c(F)cc(Cl)c(-c2nn(C)c3c(F)cccc23)c1[N+](=O)[O-],NJRKNUBQZLWKDA-UHFFFAOYSA-N
rxn:4:206199:226327,N#Cc1nc(C2CCCC2)ccc1-c1ccc(C2(C#N)CC2)cc1Cl,BYWMARKXDJXYEM-UHFFFAOYSA-N
rxn:4:218400:226134,Cc1c(-c2nn(C)c3nccc(Cl)c23)cc(C#N)cc1C1CC1,IFHWPDHQBIJFJE-UHFFFAOYSA-N
rxn:1:52160:31628,O=C(c1ccc(I)cc1)c1cn(CCC2CC2c2cc(Cl)c(Cl)cc2Cl)nn1,BIGQYIFQYCLXJR-UHFFFAOYSA-N
rxn:1:58648:6165,OCC(Cc1cn(-c2ccccc2CCCBr)nn1)C1CC1,CUSZMOQXCNFSHM-UHFFFAOYSA-N
rxn:1:57591:39842,NC(c1cn(CCCc2cc(Cl)c(Cl)c(Cl)c2)nn1)c1ccccc1Cl,OIPHOSBVTTXJHX-UHFFFAOYSA-N
rxn:1:48364:16328,CCCc1c(-c2cn(CC(O)C(O)c3cc(I)c[nH]3)nn2)cnn1-c1ccc(F)cc1Br,WIVOUADQAFSLQN-UHFFFAOYSA-N
rxn:1:58905:31229,Clc1cc(-c2cn(CCCCc3c(Br)cccc3Br)nn2)c2cncn2c1,RCSPFXRRTMEPQM-UHFFFAOYSA-N
rxn:1:62688:30489,Cn1ncc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c1C1CC1,FEZHXWGDKJFJFI-UHFFFAOYSA-N
rxn:1:62374:15036,COc1cc(-c2cn([C@H](C)c3ccccc3Br)nn2)ccc1-n1[nH]c(=O)cc1I,CGPYJUROTGBFSG-GFCCVEGCSA-N
rxn:1:49433:3607,Cc1c(I)cc(C#N)c(OCc2cn(C3(CI)CNC3)nn2)c1C,ROQGXLCBCIZSGG-UHFFFAOYSA-N
rxn:1:62688:7224,Ic1cc(I)c(I)c(-n2cc(-c3cnc(OCC4CCCNC4)cn3)nn2)c1,CHVBIDFSFKFUDS-UHFFFAOYSA-N
rxn:1:64971:14232,Cc1c(I)cccc1-c1cn(CC2CC(=O)N(c3nc(Cl)c4[nH]cnc4n3)C2)nn1,KUQYWVGGSAEPEG-UHFFFAOYSA-N
rxn:1:59974:22799,CN[C@@H](C)Cn1cc(-c2cncc(-n3nc(CC(C)C)cc3I)c2)nn1,ZDDAZDOKSUXCQT-ZDUSSCGKSA-N
rxn:1:48826:23447,CC(C)(C)c1ccc(-c2cn(CCC(O)C(O)c3cc(Cl)cc(F)c3Cl)nn2)c(Cl)n1,HGNQRDWSIXAIDK-UHFFFAOYSA-N
rxn:1:41718:1652,O=C(O)COc1cccc(-c2cn(-c3cc(Br)ccc3I)nn2)c1,HGCONHILGHSQRC-UHFFFAOYSA-N
rxn:1:55183:31229,Cc1c(Br)cccc1C1CC1Cn1cc(-c2cc(Cl)cn3cncc23)nn1,AKYGPTXTYQNDCM-UHFFFAOYSA-N
rxn:1:41570:17560,CCC(C)n1nc(-c2cn(CC=Cc3nc(Br)ccc3O)nn2)cc1C,PCGYQGYXVAQVFT-UHFFFAOYSA-N
rxn:1:62688:12142,FC(F)(c1ccoc1)c1cn(-c2cc(I)cc(I)c2I)nn1,MQOCBDLCKIHCAA-UHFFFAOYSA-N
rxn:1:57196:31229,Cc1ccc(Cl)cc1CCCn1cc(-c2cc(Cl)cn3cncc23)nn1,RPRNUBKOFGTHKZ-UHFFFAOYSA-N
rxn:1:49093:16080,COC(C#N)Cn1cc(-c2ccc(-n3cc(I)c(CC4CC4)n3)cc2)nn1,MKNICZIKPXAUDN-UHFFFAOYSA-N
rxn:1:59608:4419,CCC(CO)NCc1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc2Cl)nn1,OWGDAXXGWUWBFP-UHFFFAOYSA-N
rxn:1:57743:23101,CC1(C)CNCC1c1cn(CCCc2cc(Cl)cc(Br)c2O)nn1,ZSXYZWNUYKWIEV-UHFFFAOYSA-N
rxn:1:48225:22259,CCc1cnoc1-c1cn(CC(O)C(O)c2c(C)cc(Br)cc2C)nn1,MQHIPWWBVAAVKZ-UHFFFAOYSA-N
rxn:1:64357:39451,O=C1CC(Cn2cc(-c3cccc(C4CCC4)c3)nn2)CN1c1c(Cl)cncc1I,PVPHBADYGJJCGO-UHFFFAOYSA-N
rxn:1:55674:5290,CCCc1nnnn1Cc1cn(CC2CC2c2cc(Br)cc(C=O)c2)nn1,JUVSPOXTUSRDES-UHFFFAOYSA-N
rxn:1:63084:15036,COc1cc(-c2cn([C@@H](C)c3ccccc3Br)nn2)ccc1-n1[nH]c(=O)cc1I,CGPYJUROTGBFSG-LBPRGKRZSA-N
rxn:1:55161:31229,Cc1cccc(Cl)c1C1CC1Cn1cc(-c2cc(Cl)cn3cncc23)nn1,XAEIWRAQSZMEJI-UHFFFAOYSA-N
rxn:1:55147:31229,ClCc1ccccc1C1CC1Cn1cc(-c2cc(Cl)cn3cncc23)nn1,AUBMQNNLRRSPJD-UHFFFAOYSA-N
rxn:1:55573:31229,FC(F)c1ccccc1C1CC1Cn1cc(-c2cc(Cl)cn3cncc23)nn1,NKTZRIWMJTUHER-UHFFFAOYSA-N
rxn:1:55674:23749,O=Cc1cc(Br)cc(C2CC2Cn2cc([C@H]3C[C@@H](n4cc(CBr)nn4)C3)nn2)c1,XOQSAUVQEFPRCM-YJLMUDETSA-N
rxn:1:45360:39612,O=c1oc2c(F)cccc2cc1-n1cc(C2(c3ccc(Br)cc3)CCC2)nn1,FSJTZYRKXWMRQA-UHFFFAOYSA-N
rxn:1:54908:32686,CC1(C)OB(c2ccc(C3C(CCn4cc(-c5nc(Cl)ccc5Cl)nn4)C3(F)F)nc2)OC1(C)C,KOZHNSLHZPBMQE-UHFFFAOYSA-N
rxn:1:42187:3658,Cc1nc(Cl)ncc1C#CCn1cc([I+]c2ccccc2)nn1,OSMHDVZAMDTMMX-UHFFFAOYSA-N
rxn:1:55798:31229,Cc1c(N)ccc(C2CC2Cn2cc(-c3cc(Cl)cn4cncc34)nn2)c1Cl,VEGSIZLLVZYUDQ-UHFFFAOYSA-N
rxn:1:62688:18000,FC(F)(F)Cn1nc2c(c1-c1cn(-c3cc(I)cc(I)c3I)nn1)COC2,PKCWKPOVLVDHAZ-UHFFFAOYSA-N
rxn:1:62386:16234,O=C(Cl)CCn1cc(-c2ccc(-n3cc(Br)c(C4CCCCC4)n3)cc2)nn1,DJTKEWDSROCUON-UHFFFAOYSA-N
rxn:1:55182:31229,Cc1c(F)cccc1C1CC1Cn1cc(-c2cc(Cl)cn3cncc23)nn1,BJDHJQLPVNNMBT-UHFFFAOYSA-N
rxn:1:42204:15036,COc1cc(-c2cn(C(C)c3ccccc3Cl)nn2)ccc1-n1[nH]c(=O)cc1I,USASFPKPILEGBA-UHFFFAOYSA-N
rxn:5:194934:223302:228108,C#Cc1nc(-c2cc(C#N)cnc2CC)ccc1-c1c(C)ccc2[nH]ccc12,KZRHTBYMCSWHCH-UHFFFAOYSA-N
rxn:5:194934:226218:227505,C#Cc1nc(-c2ccc(/C=C/[N+](=O)[O-])cc2)ccc1-c1c(F)ccc2ccc(C)nc12,SONZWHNMPDUIMC-CCEZHUSRSA-N
rxn:5:181737:223456:229058,N#Cc1ncccc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1,OZTCCTSVOKPZEN-UHFFFAOYSA-N
rxn:5:179864:227972:223456,C#Cc1cccc(-c2cc(-c3cncc(C4CCC4)c3)cc(-c3ccc(=O)[nH]n3)c2)c1,KIYKZKOGGZKQBR-UHFFFAOYSA-N
rxn:5:194934:228504:227525,C#Cc1nc(-c2cc(C(F)F)ncc2CC)ccc1-c1cccc2c1CCC2,SMBVHEGSLCZJFY-UHFFFAOYSA-N
rxn:5:182653:223346:223456,O=C1NCc2cc(-c3coc4c(-c5ccc(=O)[nH]n5)cccc34)ccc21,LMBODRIUZGRQSB-UHFFFAOYSA-N
rxn:5:199080:225515:223456,Cc1cc2cc(-c3ccc(=O)[nH]n3)ccc2c(-c2cccc3c2OCC(C)(C)CO3)n1,LJDWBGNTIRFPAA-UHFFFAOYSA-N
rxn:5:194936:227028:228252,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2)cc1-c1c(OC)ccc(C)c1F,IQBXZFHPSXOTTH-UHFFFAOYSA-N
rxn:5:194934:228774:226589,C#Cc1nc(-c2cc(C(F)F)ncc2C(C)C)ccc1-c1c(F)cccc1OC,AOCCRHDTYUBUNL-UHFFFAOYSA-N
rxn:5:188408:222416:223319,Cc1cc(-c2cc(-c3ccc4[nH]c(=O)[nH]c4c3)ccc2OC(C)C#N)cc2cn[nH]c12,DCAQZSJSYFGBJR-UHFFFAOYSA-N
rxn:5:180233:223456:228653,Cc1cc(C(=O)c2ccc(-c3ccc(=O)[nH]n3)cc2)ccc1-c1cnn2c1CCCC2,VLYPFBNQOUBMBV-UHFFFAOYSA-N
rxn:5:181282:223419:223442,CCc1ccc(-c2ccc(NC)cc2)c(-c2cc3ccncc3[nH]2)c1,MIXXOOGIXNOXGM-UHFFFAOYSA-N
rxn:5:182641:228258:223456,COc1c(F)ccc(C)c1-c1coc2cc(-c3ccc(=O)[nH]n3)ccc12,HRASCVZLKVPVMF-UHFFFAOYSA-N
rxn:5:194934:223316:227947,C#Cc1nc(-c2c(C)cc(C#N)cc2C)ccc1-c1ccc2[nH]nc(C)c2c1,DACAMDCOIXVYEO-UHFFFAOYSA-N
rxn:5:195429:227107:223459,CC(=O)c1ncc(-c2cc(C)cc(C3CC3)c2F)cc1-c1[nH]ncc1C,ZNOLBPFWGMVOBY-UHFFFAOYSA-N
rxn:5:194934:223238:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1cccc(-c2cn[nH]c2)c1,FJTAOTQJZMCBDA-UHFFFAOYSA-N
rxn:5:198326:227107:228312,COc1cnc(C#N)cc1-c1nc(C)c(-c2cc(C)cc(C3CC3)c2F)cc1C,WSMGIOBBUTUVNQ-UHFFFAOYSA-N
rxn:5:199098:226342:223456,COC(=O)c1c(C)cc(-c2ccc3c(-c4ccc(=O)[nH]n4)ccnc3c2C)cc1C,ZXCYWFHKOQAJJK-UHFFFAOYSA-N
rxn:5:198433:228625:223456,CCc1ccc(-c2ccc(-c3ccc(=O)[nH]n3)c3ncoc23)c(F)c1,VBYCLYIQGNCLAV-UHFFFAOYSA-N
rxn:5:194934:227947:228234,C#Cc1nc(-c2c(C3CC3)ccnc2F)ccc1-c1c(C)cc(C#N)cc1C,JFKOMNUUWONDCZ-UHFFFAOYSA-N
rxn:5:180445:223456:228239,COc1nc(C)c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)cc(C(C)C)c3)cc2)cc1C,BEPOKQODJZCLDK-UHFFFAOYSA-N
rxn:5:178985:223302:223248,CCOc1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1-c1c(C)ccc2[nH]ccc12,XUQILHPRBCAXQJ-UHFFFAOYSA-N
rxn:5:182636:223403:223302,Cc1ccc2[nH]ccc2c1-c1ccc(-c2ccc3cn[nH]c3c2)c2occc12,WEOQWOUTKRDCSB-UHFFFAOYSA-N
rxn:5:194934:223315:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1c(C)ccc2[nH]ncc12,IOBYWGUYEYZPFI-UHFFFAOYSA-N
rxn:5:199082:223456:226444,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C2CCCO2)nc1C,GEHCJTPSLZEABD-UHFFFAOYSA-N
rxn:5:196333:223456:227279,CC(C)n1nc(C2CC2)cc1-c1cccc(-c2ccc(-c3ccc(=O)[nH]n3)nc2)c1,WIAPQOKNCWVPAR-UHFFFAOYSA-N
rxn:5:198415:223456:228118,COc1cccc(-c2ncc(-c3ccc(=O)[nH]n3)c3occc23)c1C#N,DCACSLAWKNXHAL-UHFFFAOYSA-N
rxn:5:194934:227952:228377,C#Cc1nc(-c2cc(C)cc([N+](=O)[O-])c2)ccc1-c1cc(C)c(C#N)cc1C,XVKSQCYATVUAAM-UHFFFAOYSA-N
rxn:5:195525:228037:226134,CCc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1cccc2cn(C)nc12,ZWMGMJDJMTVMOA-UHFFFAOYSA-N
rxn:5:180566:225625:223456,COC(=O)c1cc2cc(-c3ccc(=O)[nH]n3)cc(-c3cc(OC4CCCC4)ccc3F)c2o1,YCPXUEPOBSKVQS-UHFFFAOYSA-N
rxn:5:194934:223329:228109,C#Cc1nc(-c2cc(C#N)nc(CC)c2)ccc1-c1c(C)ccc2cn[nH]c12,CZBMOYFZBWPCMM-UHFFFAOYSA-N
rxn:5:198433:227829:223324,Cc1cc(-c2ccc(-c3ccccc3C3CCC3)c3ocnc23)cc2[nH]ncc12,HMNMRJSPCHNXTL-UHFFFAOYSA-N
rxn:5:180882:223456:227507,C#Cc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(C=C[N+](=O)[O-])c1,SDZBZQFCPXXUGY-UHFFFAOYSA-N
rxn:5:194934:228242:228593,C#Cc1nc(-c2ccncc2C2CC2)ccc1-c1cc(C)c(F)cc1OC,YAAXVIIBHGODOT-UHFFFAOYSA-N
rxn:5:196340:227107:223459,Cc1cc(-c2c(-c3ccc(-c4[nH]ncc4C)cc3)noc2C)c(F)c(C2CC2)c1,OCVKAEBNTDKOFM-UHFFFAOYSA-N
rxn:5:197491:227130:223456,CCc1c[nH]c2cc(-c3ccc(=O)[nH]n3)c(-c3ccc(-c4ccoc4)cc3)cc12,DLONNGGOWSHLOY-UHFFFAOYSA-N
rxn:5:198527:228118:223456,COc1cccc(-c2ccc3c(-c4ccc(=O)[nH]n4)c[nH]c3c2)c1C#N,QGCOSGFKBFACTA-UHFFFAOYSA-N
rxn:4:178821:227367,CCOc1cc(Cl)c(-c2ccc(Cl)cc2OC(C)=O)cc1C,FGMJADQTCXSWNM-UHFFFAOYSA-N
rxn:4:217475:228716,Cc1cc(-c2c(C)cc([N+](=O)[O-])c3nonc23)cnc1C#N,IDGHEZUMGVIZPY-UHFFFAOYSA-N
rxn:4:202930:228645,CCOC(=O)c1cnc(-c2cc(C)c(Cl)cc2C)nc1,ASXWKOZVLSKPSY-UHFFFAOYSA-N
rxn:4:191625:228751,N#Cc1cc(Cl)ccc1-c1cc(C(F)(F)F)cc([N+](=O)[O-])c1F,WENUUYMDEXPXHN-UHFFFAOYSA-N
rxn:4:198861:228446,COc1cc(F)cc(-c2cnc3c(c2)CCOC3=O)c1Cl,YHQHSJLDQXREOX-UHFFFAOYSA-N
rxn:4:218450:226675,Cc1nc2c(Cl)[nH]cnc-2c1-c1cnc(C2CCCC2)nc1Cl,KUJYHPQRTHCAHJ-UHFFFAOYSA-N
rxn:4:221892:226791,Cc1nc(-n2cccn2)ncc1-c1c[nH]c2c(N=[N+]=[N-])nccc12,XIUUPMSSWZSUEK-UHFFFAOYSA-N
rxn:4:189741:228427,COc1ccc(-c2ccc(C(=O)N(C)c3ccccc3F)cc2Cl)c(F)c1Cl,YNAJPESCQNYCMJ-UHFFFAOYSA-N
rxn:4:195172:229151,N#Cc1cnc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)cn1,FIPSHFCNLRAHRT-UHFFFAOYSA-N
rxn:4:221909:227100,Cc1cc(C2CC2)cc(F)c1-c1cnc(Cl)n2nnnc12,YAARVBPUAVSYDD-UHFFFAOYSA-N
rxn:4:196212:227033,Cc1cnc(-c2ccc(C3CC3)c(C#N)c2)cc1C1CC1,LZKNMJDGICMXRT-UHFFFAOYSA-N
rxn:4:201505:228444,COC(=O)c1cc(-c2ccc(Cl)c(C(F)F)c2)nn1Cc1ccccc1F,DPEJZEPYFRSDNT-UHFFFAOYSA-N
rxn:4:217963:226148,C[Si](C)(C)C#Cc1cccc(-c2nccc3cn[nH]c23)c1,SPJLKFHWRLAJFK-UHFFFAOYSA-N
rxn:4:216421:226894,Cc1n[nH]c([N+](=O)[O-])c1-c1cc(Cl)c(F)cc1C(F)(F)F,MXZMXYVXZNVEQC-UHFFFAOYSA-N
rxn:4:211658:226148,C[Si](C)(C)C#Cc1cccc(-c2c(Cl)c(F)cc3[nH]ncc23)c1,ZHSIBGHEAUBKBN-UHFFFAOYSA-N
rxn:4:212140:226148,Cc1c(F)cc(-c2cccc(C#C[Si](C)(C)C)c2)c2cn[nH]c12,HVWSIZVNNDDBDQ-UHFFFAOYSA-N
rxn:4:220571:226894,Cn1nc(-c2cc(Cl)c(F)cc2C(F)(F)F)c([N+](=O)[O-])n1,CHJPDDUXWBWRGR-UHFFFAOYSA-N
rxn:4:221909:229151,N#Cc1cnc(-c2cnc(Cl)n3nnnc23)cn1,VEOWNGMLQWEJAV-UHFFFAOYSA-N
rxn:4:217019:225011,Cc1nnc(Cl)n1-c1ccc(-c2cccc(C3(C#N)CCCC3)c2F)cc1F,RYZQLYNGFABAAT-UHFFFAOYSA-N
rxn:4:188370:228251,COc1cc(Cl)c(-c2cc(F)c(OCC#N)cc2C)cc1C,CNPHOGNYDPOFPA-UHFFFAOYSA-N
rxn:4:195466:227100,Cc1cc(C#N)c(Cl)cc1-c1c(C)cc(C2CC2)cc1F,YTBFVBKOOHTZHW-UHFFFAOYSA-N
rxn:4:208022:226148,C[Si](C)(C)C#Cc1cccc(-c2cn[nH]c2C(F)F)c1,LTJSQGXLIBAMII-UHFFFAOYSA-N
rxn:4:179610:228714,CCOc1c(Cl)cc(-c2cnc(C#N)cc2C)c(C)c1F,QTFRPAKWLGOUJZ-UHFFFAOYSA-N
rxn:4:210460:227345,Cc1ccc(-c2ccc(OC(C)C)cc2F)c2ncc(C#N)c(Cl)c12,HYVDWSDNEZKVPI-UHFFFAOYSA-N
rxn:4:210206:226337,COc1cc(Cl)c2c(-c3cc(C4CC4)cc(C#N)c3Cl)n[nH]c2c1,WXJCGUHFEBEMGZ-UHFFFAOYSA-N
rxn:4:186138:223386,CCOc1cnc(-c2cc(/C=N/O)ccc2Cl)c(OCC)c1,KMGBHHISECTJGR-DJKKODMXSA-N
rxn:4:216452:224146,Cc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1-c1ccc(N=[N+]=[N-])c(Cl)c1,XPIGHHUOLYVSIH-UHFFFAOYSA-N
rxn:4:221892:226051,[N-]=[N+]=Nc1nccc2c(-c3c(OC(F)(F)F)ccc(F)c3F)c[nH]c12,NUADXVRBCNEWAJ-UHFFFAOYSA-N
rxn:4:216420:224309,CCc1[nH]nnc1-c1c(Cl)ccc(O[Si](C)(C)C(C)(C)C)c1F,YVVDCOSMKGDMNS-UHFFFAOYSA-N
rxn:4:210207:223382,COc1cc(-c2cnc(NC3CC3)nc2)cc2n[nH]c(Cl)c12,YUIGMMKESWDCHP-UHFFFAOYSA-N
rxn:4:182721:223557,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(-c3ccc4c(c3F)C(=O)CO4)c(F)ccc21,QFHQSNOPRFSOOA-UHFFFAOYSA-N
rxn:4:183613:227272,COCc1ccc(OC)c(-c2c(C)cc(OCCCCC#N)cc2C)c1,OHDIHFUEDXIKTF-UHFFFAOYSA-N
rxn:4:207305:225601,COc1cc(-c2ccc(C3(C#N)CCC3)cc2F)c2ccnc(C#N)c2c1,AHQBSUKMYSXWOT-UHFFFAOYSA-N
rxn:4:216389:229194,N#Cc1ncc(Cl)nc1-c1cc(F)nc(Cl)c1,IOSRUPKNHLPECW-UHFFFAOYSA-N
rxn:4:184345:226337,CCOC(=O)CC(=O)c1ncc(-c2cc(C3CC3)cc(C#N)c2Cl)cc1Cl,IKUOYFYXEDRTAW-UHFFFAOYSA-N
rxn:4:198683:227441,O=C1CCc2cc(-c3cnc(C4CCC4)c(Cl)c3)c(Cl)nc21,YSUUEIZPJGVMBT-UHFFFAOYSA-N
rxn:4:197724:226286,CC(C)COc1cc(-c2ccc3c(c2)C(=O)C(=O)N3C(C)C)ccc1Cl,NLVZWIKZVJQWFN-UHFFFAOYSA-N
rxn:4:203244:228380,N#Cc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(F)n2)c(F)c1Cl,UCPVKUHNGPMGAW-UHFFFAOYSA-N
rxn:4:183613:227218,Cc1cc(OCCCCC#N)cc(C)c1-c1ccccc1OCCCF,ROEBNICNGXKPLM-UHFFFAOYSA-N
rxn:3:59820:7401:73728,O=C(NC1CC1)c1cc(-n2cc(-c3cnn4c3CCCC4)nn2)cc(C(F)(F)F)c1,MXGVHYBOGVNETF-UHFFFAOYSA-N
rxn:3:49508:2946:76478,CCn1cncc1-c1cn(-c2cccc(C#CC(=O)NCC(C)(C)c3ccccc3C)c2)nn1,YGFNKMHQIQWGSE-UHFFFAOYSA-N
rxn:3:50803:709:110752,CC=Cc1cn(-c2ccc(C(=O)NCC(C)(C)c3cccc(C4CC4)c3)cc2)nn1,KJMPIDNRIXKFQO-UHFFFAOYSA-N
rxn:3:40071:31762:98154,CC(C)C(CCc1ccco1)NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,RGOXTZVNGSYTIS-UHFFFAOYSA-N
rxn:3:50803:11968:67336,CC(C)C(Cc1cccc2ccccc12)NC(=O)c1ccc(-n2cc(CC3CC3)nn2)cc1,NXOIMWBZLQTYDZ-UHFFFAOYSA-N
rxn:3:50803:32195:76784,COc1ccc(OC)c(CC2(NC(=O)c3ccc(-n4cc(-c5cc(F)cnc5F)nn4)cc3)CC2)c1,MHFWNCATDQQDNT-UHFFFAOYSA-N
rxn:3:60638:6549:144835,COc1ccc(C2(NC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3C)CC2)c2ccccc12,OROYKZZDENUIOA-UHFFFAOYSA-N
rxn:3:50803:22939:100210,Cc1cc(OC2COC2)ccc1CNC(=O)c1ccc(-n2cc(-c3nccc(C)c3F)nn2)cc1,XIQDBFBZNSGAPD-UHFFFAOYSA-N
rxn:3:59818:39087:106879,O=C(Nc1cccc2c1CCC1(CC1)C2)c1cc(-n2cc(C3CC3)nn2)ccc1F,QGFXQFCSKICWOR-UHFFFAOYSA-N
rxn:3:50803:23186:148585,COc1ccc(Cc2cccc(NC(=O)c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)c2)c(OC)c1,HERAMFQHOOXLQN-OFVILXPXSA-N
rxn:3:59937:7847:66398,CC1(C(NC(=O)C23CCC(n4cc(-c5ccc(C#N)cc5C(F)(F)F)nn4)C2C3)C2C3CC4CC(C3)CC2C4)CC1,XTOGWHALXMIFAR-UHFFFAOYSA-N
rxn:3:50803:12191:86643,COc1ccc(C2C(NC(=O)c3ccc(-n4cc([C@H]5CCC[C@H]5F)nn4)cc3)C2(C)C)cc1C,JHUNEQPPOZEMJI-NEKQABHASA-N
rxn:3:50803:3122:144500,O=C(Nc1cc2ccc1CCc1ccc(cc1)CC2)c1ccc(-n2cc(C3(C(F)F)CC3)nn2)cc1,HAVOJBGMQBEKIK-UHFFFAOYSA-N
rxn:3:59820:12099:102839,CCCc1cn(-c2cc(C(=O)NC3CC3C3CC3c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2)nn1,LHVBQABFZFVALM-UHFFFAOYSA-N
rxn:3:60368:2946:92378,CCn1cncc1-c1cn(-c2cccc(C(=O)NC3(COC(C)(C)C)CCOCC3)c2F)nn1,PLJXFEDZLSSQJT-UHFFFAOYSA-N
rxn:3:60338:39027:119424,CC(C)C1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4ccc(F)nc4)nn3)c2)CCCC1,GAVRKLWNLIFSCT-UHFFFAOYSA-N
rxn:3:59820:12104:68780,CCc1cn(-c2cc(C(=O)NCC3CC(OC(C)(C)C)C3(C)C)cc(C(F)(F)F)c2)nn1,VTXDOCAHIRSQJY-UHFFFAOYSA-N
rxn:3:44517:2890:88237,Cc1c(F)cccc1-c1cn(CCC#Cc2ccc(C(=O)NOC3CC3)cn2)nn1,LFSSDZRXMZFWKS-UHFFFAOYSA-N
rxn:3:60638:12191:116732,Cc1cc(C)c(C)c(OC(C)(C)CNC(=O)c2ccc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc2C)c1,ZHDVWHORIQXIET-BJKOFHAPSA-N
rxn:3:59820:2092:159046,COc1ccc([C@H](CC2CC2)NC(=O)c2cc(-n3cc(C(C)C4CC4)nn3)cc(C(F)(F)F)c2)c2ccccc12,CMPLLIPDCLGSTG-UEEDVJNSSA-N
rxn:3:60368:31762:163806,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC(C)(C)C3(c4coc5ccccc45)COC3)c2F)nn1,ALPDHWZMBPYJBG-UHFFFAOYSA-N
rxn:3:60638:8716:83648,Cc1cc(-n2cc(C3CC3(F)F)nn2)ccc1C(=O)NCCc1c(C)cccc1C,JVNIBDXPFUVOMK-UHFFFAOYSA-N
rxn:3:60338:23186:87905,Cc1cc(C)c(CC2(NC(=O)c3ccc(C(F)(F)F)c(-n4cc([C@H]5C[C@H]5C#N)nn4)c3)CCC2)c(C)c1,ZGONOZUSRHUIPN-SFTDATJTSA-N
rxn:3:60338:39087:92153,CC1CCC(C)C(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(C4CC4)nn3)c2)C1F,ZYLORXNTQTZVHJ-UHFFFAOYSA-N
rxn:3:50803:3205:140889,CCOc1ccccc1C#CCCNC(=O)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,SUPHXLCTOJBIDD-UHFFFAOYSA-N
rxn:3:50803:9307:100562,COc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(-c4cncc(F)c4)nn3)cc2)cc1OC,XKVBXVKUKNRTIE-UHFFFAOYSA-N
rxn:3:60338:29586:119787,CC=C(C)c1cn(-c2cc(C(=O)NCC(C)(CC3COC3)c3c(C)cc(C)cc3C)ccc2C(F)(F)F)nn1,RDVAZMWQHIXZBF-UHFFFAOYSA-N
rxn:3:47746:12104:156148,CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCc4occc4COc4cc(C)cc(C)c4C)cn(C4CC4)c3c2F)nn1,OMEOCYSPUGHNTD-UHFFFAOYSA-N
rxn:3:50803:11968:79847,Cc1ccc(C#CCCNC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)cc1C,OZHMGNUOFXVSPS-UHFFFAOYSA-N
rxn:3:56855:5160:113646,CCONC(=O)c1ccc(C2CC2Cn2cc(C(C)Cc3c(F)cccc3F)nn2)c(C(F)(F)F)c1,QWDZHUCOIHIWKH-UHFFFAOYSA-N
rxn:3:50803:39007:140390,Cc1cnc(-c2cn(-c3ccc(C(=O)NCC(C)(C)c4ccc5c(c4)OCO5)cc3)nn2)c(F)c1,HASXXDOTXFSAGJ-UHFFFAOYSA-N
rxn:3:60338:12104:84979,CCc1cn(-c2cc(C(=O)N[C@@H]3CC[C@H]4[C@H]5CC[C@H](C5)[C@H]43)ccc2C(F)(F)F)nn1,OWKRSJBQFFTEHU-VXLUQLENSA-N
rxn:3:51019:2758:133507,Cc1ccccc1OC(C)CNC(=O)c1cc(F)c(C2C(Cn3cc(CC(F)F)nn3)C2(F)F)c(F)c1,OJTOAXJMYHIIGU-UHFFFAOYSA-N
rxn:3:59969:38845:69610,Cc1cc(-c2cn([C@@H]3C[C@@]4(C(=O)NC(c5ccoc5)C(C)C)C[C@@H]34)nn2)ccc1F,BXTLFDAQYVAIED-WXWZEGHYSA-N
rxn:3:60368:2946:110161,CCn1cncc1-c1cn(-c2cccc(C(=O)NCC3(CCOC)CCCCC3)c2F)nn1,JQYMVLNJCIUVKH-UHFFFAOYSA-N
rxn:3:50803:3846:128508,CCc1ccc(C(CNC(=O)c2ccc(-n3cc(C4CC(F)C4)nn3)cc2)C2CCOCC2)cc1,PDFSXVRSSRPITQ-UHFFFAOYSA-N
rxn:3:60340:32277:115210,Cc1cnc(-c2cn(-c3ccc(C(=O)NC4CCC4(C)c4ccccc4)cc3C)nn2)cc1F,GSIBMVFVKHRXRE-UHFFFAOYSA-N
rxn:5:192425:223456:228763,CCc1c(F)cncc1-c1ccc(Oc2ccc(-c3ccc(=O)[nH]n3)cn2)cc1,LOFWBCSNKYTYHS-UHFFFAOYSA-N
rxn:5:188070:222990:223456,N#CCOc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(N2CCC(O)CC2)cc1,CISCUJKZNTXWIG-UHFFFAOYSA-N
rxn:5:195468:229034:223456,Cc1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc(C#N)c2C)c1,FKOCDRAJBOEAII-UHFFFAOYSA-N
rxn:5:195794:227117:223459,Cc1cn[nH]c1-c1cc(-c2cc(C3CC3)cc(C)c2F)ncc1C1CC1,VABSBGJQCGRVRL-UHFFFAOYSA-N
rxn:5:198235:226029:223456,CCOc1c(F)c(F)c(-c2cc(-c3ccc(=O)[nH]n3)ncc2C)c(F)c1F,LWQJWHKEKNYVOT-UHFFFAOYSA-N
rxn:5:181958:228678:223456,Cc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccnn2CC(C)C)c1,BULXUTJWQDXCBU-UHFFFAOYSA-N
rxn:5:199081:228720:223456,Cc1cnn(C(C)C)c1-c1ccc2nc(-c3ccc(=O)[nH]n3)cc(C)c2c1,VUFQMHNPSJQLDW-UHFFFAOYSA-N
rxn:5:199076:227679:223456,Cc1ccc2c(-c3ccc(=O)[nH]n3)ncc(-c3ccc4c(c3)OC(F)(F)O4)c2c1,ZQHBHHNIIGGOQT-UHFFFAOYSA-N
rxn:5:194936:226134:228073,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1c(F)ccc2ccoc12,JIOQFXNAIGCQIW-UHFFFAOYSA-N
rxn:5:182891:223248:226923,Cc1cc(C2CCc3c(-c4cnc5[nH]c(=O)ccc5c4)cccc32)c(C)cc1C1CC1,ZVBRDXFPQCWJSS-UHFFFAOYSA-N
rxn:5:194934:227952:227704,C#Cc1nc(-c2cc(C(F)F)ncc2OC)ccc1-c1cc(C)c(C#N)cc1C,GAOZABFXHYPXSQ-UHFFFAOYSA-N
rxn:5:181284:227408:223456,CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(C3CCC3)ncc2F)c1,YAZPMULOKVJRSX-UHFFFAOYSA-N
rxn:5:194936:229099:226710,C#Cc1ncc(-c2c(C)ccnc2F)cc1-c1ccc(F)c([Si](C)(C)C)c1F,HUQDVBUQUDTAPG-UHFFFAOYSA-N
rxn:5:194934:228774:227908,C#Cc1nc(-c2cccnc2CC(C)C)ccc1-c1c(F)cccc1OC,SADVDMUISXOMLF-UHFFFAOYSA-N
rxn:5:198628:228118:223456,COc1cccc(-c2cccc3nc(-c4ccc(=O)[nH]n4)ccc23)c1C#N,KGONCFMAJSOMHX-UHFFFAOYSA-N
rxn:5:194934:228531:226589,C#Cc1nc(-c2cc(C(F)F)ncc2C(C)C)ccc1-c1cccc2c1CCO2,HVHDWNQCCLQQCR-UHFFFAOYSA-N
rxn:5:178985:227127:223248,CCOc1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1-c1ccccc1-c1ccoc1,BTJLHFYGDSSANL-UHFFFAOYSA-N
rxn:5:198474:223456:226854,COc1ccc(F)c(-c2cc(-c3ccc(=O)[nH]n3)cc3ocnc23)c1[N+](=O)[O-],ZFCNTMPXMNZXGU-UHFFFAOYSA-N
rxn:5:199085:227199:227284,Cc1cc(-c2ccc3c(c2)N(C)C(=O)C3)c2cccc(-c3cc(C#N)ncc3C3CC3)c2n1,VBCQBJSNAXEVSM-UHFFFAOYSA-N
rxn:5:183228:223456:226369,Cc1ccccc1-n1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OC(C)(C)CC3)cn1,ZGQUYSUHXBLGFV-UHFFFAOYSA-N
rxn:5:178711:223456:223379,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1ccc2[nH]c(=O)oc2c1,VJQCKHLBTUNDGH-UHFFFAOYSA-N
rxn:5:180875:227524:223248,C#Cc1ccc(-c2cc(OC)c(C#N)cc2F)c(-c2cnc3[nH]c(=O)ccc3c2)c1,SEVWBLSMMCLFBE-UHFFFAOYSA-N
rxn:5:198226:223324:228277,COc1ccc(F)c(C)c1-c1cnc(-c2cc(C)c3cn[nH]c3c2)c(C)c1,VQHSITDNYMSIFF-UHFFFAOYSA-N
rxn:5:194946:228018:223343,N#Cc1c(-c2cc(F)cc(C3CC3)c2)cccc1-c1ccc2c(c1)NC(=O)C2,WUWISUXILADNCO-UHFFFAOYSA-N
rxn:5:178712:223324:228747,C#CCc1ccc(-c2cc(C)c3cn[nH]c3c2)cc1-c1c(F)cccc1C#N,FUFQXTSUUXITRZ-UHFFFAOYSA-N
rxn:5:182891:223347:227028,N#CC1(c2cccc(C3CCc4c(-c5cccc6c5CNC6=O)cccc43)c2)CC1,TWMJNJSBGRDEEE-UHFFFAOYSA-N
rxn:5:189502:223456:225481,NOC(=O)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3cccc(-c4ccccc4)c3F)c2)cc1,KIEFUEYPUJXXPK-UHFFFAOYSA-N
rxn:5:181581:227944:223456,CC(C)c1cc(-c2cncc(C(C)(C)C)c2)cc(-c2ccc(=O)[nH]n2)c1,KMDTVIRWPOQBCB-UHFFFAOYSA-N
rxn:5:188956:225449:223456,CC(C)COc1cc(-c2cccc(OC3CCCCC3)c2)cnc1-c1ccc(=O)[nH]n1,GZVKJJWVAFILQV-UHFFFAOYSA-N
rxn:5:198657:223011:223456,CC(C)Oc1cc2cn[nH]c2cc1-c1ccnc2c(-c3ccc(=O)[nH]n3)cccc12,MPQJRXKIIFIJNM-UHFFFAOYSA-N
rxn:5:199082:223456:226215,CO/N=C1\CCc2cc(-c3nc4cc(-c5ccc(=O)[nH]n5)ccc4cc3C)ccc21,DGZQIWPFDIPORT-SGWCAAJKSA-N
rxn:5:194936:222422:227447,C#Cc1ncc(-c2c[nH]c(=O)[nH]c2=O)cc1-c1c(F)ccc(C2CC2)c1F,XIXCXSFVZDISFP-UHFFFAOYSA-N
rxn:5:198120:226976:223456,O=c1ccc(-c2ccc(-c3c(F)ccc4ccccc34)cn2)n[nH]1,XHMYARDQGXOBSM-UHFFFAOYSA-N
rxn:5:194414:223248:227995,COc1c(C)cc(C)cc1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc2c1CCN2CC1CC1,YYMKLEKMWBFIGL-UHFFFAOYSA-N
rxn:5:198400:227369:223456,O=c1ccc(-c2nc3cc(-c4cc(F)ccc4OC4CC4)ccc3o2)n[nH]1,NJSMNHVMRODNIL-UHFFFAOYSA-N
rxn:5:196331:223456:228994,N#Cc1ccccc1-c1ccc(-c2cccc(-c3ccc(=O)[nH]n3)n2)cc1,MRQSMBAGIJCFHI-UHFFFAOYSA-N
rxn:5:198474:223456:226059,CC(C)c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3ocnc23)c(C(C)C)c1,NDNLBAOYZZOAOZ-UHFFFAOYSA-N
rxn:5:196337:223456:228461,O=c1ccc(-c2cc(-c3ccc(-c4cccnc4OC(F)F)cc3)ccn2)n[nH]1,YWFJTYVLZAUXBD-UHFFFAOYSA-N
rxn:5:180023:226329:223456,N#CC1(c2ccc(-c3cc(Cc4ccccc4)cc(-c4ccc(=O)[nH]n4)c3)cc2F)CC1,FOVSVKVABGUNAG-UHFFFAOYSA-N
rxn:3:50803:12104:109778,CCc1cn(-c2ccc(C(=O)NCCC3C(c4cccc(C)c4C)C3(F)F)cc2)nn1,ATNNZFKEQUQBTJ-UHFFFAOYSA-N
rxn:3:59818:2946:68082,CCC(C)[C@@H](NC(=O)c1cc(-n2cc(-c3cncn3CC)nn2)ccc1F)c1ccoc1,PIDHNRRSWPTNDM-ZZAPORBBSA-N
rxn:3:60338:29586:71985,CC=C(C)c1cn(-c2cc(C(=O)NCC(C)(OC)c3ccccc3)ccc2C(F)(F)F)nn1,XVWVWYQSPNHUOY-UHFFFAOYSA-N
rxn:3:50803:12104:80380,CCc1cn(-c2ccc(C(=O)NCC3(Cc4ccccc4OC)CCC3)cc2)nn1,BXPGRNUCKHGAHJ-UHFFFAOYSA-N
rxn:3:60368:2946:124513,CCn1cncc1-c1cn(-c2cccc(C(=O)NC(C)(C)c3ccc4c(c3)OCO4)c2F)nn1,NFVCCXCDSWGVEX-UHFFFAOYSA-N
rxn:3:50803:927:81026,CC(C)(C#N)CCc1cn(-c2ccc(C(=O)NCCc3ccc4c(c3)COCC4)cc2)nn1,IVPXRKSENSAIFU-UHFFFAOYSA-N
rxn:3:50803:28725:90858,COCC(C)(Cc1cccc2ccccc12)NC(=O)c1ccc(-n2cc([C@H]3C[C@@H](C#N)C3)nn2)cc1,OYZLEPZWWQLJIQ-SAUHNJPHSA-N
rxn:3:59969:38870:141179,CC(NC(=O)[C@@]12C[C@@H](n3cc(-c4ccc(F)c(C#N)c4)nn3)[C@@H]1C2)c1ccc(C2CC2)o1,BNJXUVYHTROZQA-PIPIJCFDSA-N
rxn:3:50803:2582:74777,CCc1cccc2cccc(NC(=O)c3ccc(-n4cc(C5(CF)CC5)nn4)cc3)c12,GERYVVDAMQXHCE-UHFFFAOYSA-N
rxn:3:50803:39496:89694,COC(CNC(=O)c1ccc(-n2cc(C3CC4CC4C3)nn2)cc1)c1ccccc1,YURQGIDFVMEELW-UHFFFAOYSA-N
rxn:3:50803:3205:81026,O=C(NCCc1ccc2c(c1)COCC2)c1ccc(-n2cc(CC3CC(F)(F)C3)nn2)cc1,ITYURRWADRMYJU-UHFFFAOYSA-N
rxn:3:50435:36681:98118,Cc1cccc(-c2cncc(-c3cn(CC4C(c5cccc(C(=O)NC6CCCc7cc8c(cc76)CCO8)n5)C4(F)F)nn3)c2)c1C,SWDNHTFATKLSSC-UHFFFAOYSA-N
rxn:3:60338:1258:107782,Cc1ccc(C)c2c1CCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3c(F)cncc3F)nn2)c1,RXPNMLQHRJIYLR-UHFFFAOYSA-N
rxn:3:60638:32416:85222,COc1cc(C)c(C2(C)CC2NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2C)c(OC)c1,VDIHYVBPSSTWPH-UHFFFAOYSA-N
rxn:3:50803:18624:117790,CCOc1cc(C)c(CC(C)(C)NC(=O)c2ccc(-n3cc(-c4cn(CCC#N)nc4C)nn3)cc2)cc1C,SQFRJDYSFYUTPZ-UHFFFAOYSA-N
rxn:3:59958:31762:138586,COc1cc([C@@H]2CC[C@H]2NC(=O)[C@@H]2CCC[C@@H](n3cc(-c4cncn4C(C)C)nn3)C2)c(OC)cc1C,GZTOIKCWEFXZEZ-CUDBPUKSSA-N
rxn:3:60368:31762:105126,COc1ccc(OC)c(C#CCCNC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)c1,IAMXDNPFOZKOSG-UHFFFAOYSA-N
rxn:3:50803:39496:75218,COc1ccc2cc(CNC(=O)c3ccc(-n4cc(C5CC6CC6C5)nn4)cc3)ccc2c1,FNDNSRFTUGPKFV-UHFFFAOYSA-N
rxn:3:50803:23186:167639,COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)c2ccccc12,AHPXWONQFUCVDO-XZZVZQAVSA-N
rxn:3:60338:3846:107286,CCC(CC)(Cc1cccc(C)c1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)C3)nn2)c1,RANLFGAVTVMENV-UHFFFAOYSA-N
rxn:3:50803:8716:116076,Cc1ccc(C)c2c1C(C)CC2NC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,LMSITYJLHFDFPU-UHFFFAOYSA-N
rxn:3:60340:31366:123238,Cc1cc(F)nc(-c2cn(-c3ccc(C(=O)NCc4ccc(OC5COC5)cc4)cc3C)nn2)c1,LTXIYSJNQGDJSN-UHFFFAOYSA-N
rxn:3:60338:23186:172028,N#C[C@@H]1C[C@@H]1c1cn(-c2cc(C(=O)N[C@H](c3cccc4ccccc34)C3CCCC3)ccc2C(F)(F)F)nn1,XUJFDCFXRVUHFC-VSPOGIRPSA-N
rxn:3:59820:808:125941,Cc1coc(C)c1CNC(=O)c1cc(-n2cc(CCCF)nn2)cc(C(F)(F)F)c1,VXELLBDDQSDEHO-UHFFFAOYSA-N
rxn:3:59820:39087:131626,CC(CNC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1)(CC1COC1)c1ccco1,QZOLYKSAYXTURU-UHFFFAOYSA-N
rxn:3:60638:32416:121639,Cc1ccc(C2CC2CCNC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2C)c(C)c1,NUGFPGXHSHHBNG-UHFFFAOYSA-N
rxn:3:60338:24137:73533,COc1ccc(C)cc1C(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc([C@@H]3CC[C@@H]3C(F)(F)F)nn2)c1)C(C)C,NWCYHGIZPGGKQG-IZWFHCBGSA-N
rxn:3:50803:2758:112549,CC(C)(C)c1ccc2c(c1)[C@H](NC(=O)c1ccc(-n3cc(CC(F)F)nn3)cc1)CC2,YTHVUOZBEXUYCG-OAQYLSRUSA-N
rxn:3:50803:2758:92387,Cc1cccc(C2(C3(CNC(=O)c4ccc(-n5cc(CC(F)F)nn5)cc4)CCC3)COC2)c1,GJPBPQIVOVQZGA-UHFFFAOYSA-N
rxn:3:50803:12191:71512,O=C(NCCC1CC1c1ccc2occc2c1)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,QVWBSZIMBKSHDD-DZXJHWIPSA-N
rxn:3:60340:2758:101094,Cc1ccc(C)c(C2(C)CC2NC(=O)c2ccc(-n3cc(CC(F)F)nn3)c(C)c2)c1,FPVPBCBKGGGGNP-UHFFFAOYSA-N
rxn:3:56164:38456:74279,Cc1cc(C(=O)NC2CC2(F)F)ccc1C1CC1Cn1cc(C(C)(C)n2cccc2)nn1,GPCUAUSPFIUKIZ-UHFFFAOYSA-N
rxn:3:50803:808:122998,CC(C)(NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C1(c2ccccc2)CC1,CQUDLUAWWSKWJE-UHFFFAOYSA-N
rxn:3:60638:6549:110752,Cc1cc(-n2cc(CC(C)(C)C#N)nn2)ccc1C(=O)NCC(C)(C)c1cccc(C2CC2)c1,RKPYZRZLAQKHGT-UHFFFAOYSA-N
rxn:3:50803:32416:111665,COc1ccc([C@@H](NC(=O)c2ccc(-n3cc(C4CC(C)(C#N)C4)nn3)cc2)C2CCCC2)c(OC)c1,DUCHEZXMGMJQOR-SRBKWPPBSA-N
rxn:3:60338:23192:98769,C[C@@H](Cc1ccc2c(c1)CCOC2)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3(C(F)F)CC(F)(F)C3)nn2)c1,HDGCODOSMPIVNY-INIZCTEOSA-N
rxn:3:50803:24101:140179,CC(CNC(=O)c1ccc(-n2cc(-c3cnc(F)c(F)c3)nn2)cc1)C(C)(C)C,PHTMYEHUFVLCFB-UHFFFAOYSA-N
rxn:3:59820:39087:68921,O=C(NOC1CCC2CCC21)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,YXMPCBYTAYXRFD-UHFFFAOYSA-N
rxn:3:60338:23206:109511,Cn1cnc(-c2cn(-c3cc(C(=O)N[C@@H]4C[C@]45CCCc4ccccc45)ccc3C(F)(F)F)nn2)n1,NZGACIYDFFBIBJ-QPPBQGQZSA-N
rxn:3:59820:12099:113224,CCCc1cn(-c2cc(C(=O)NC(C)C3Cc4ccccc4C3)cc(C(F)(F)F)c2)nn1,OMUKCKMNFCDJPW-UHFFFAOYSA-N
rxn:3:41107:12104:166472,CCc1cn(CC=Cc2ccc(C(=O)Nc3ccc4oc(=O)cc(C)c4c3)c(OC)c2)nn1,JUCQVJVEZFJHHQ-UHFFFAOYSA-N
rxn:3:50803:39087:83117,O=C(NC1CCCCC1Cc1ccco1)c1ccc(-n2cc(C3CC3)nn2)cc1,ZCYDHBOTWSQPSH-UHFFFAOYSA-N
rxn:3:60580:31477:126580,C=CC[C@@H](C(=O)NC12CCCC(C1)OC2)n1cc(-c2cc(C)c(F)cc2F)nn1,PMYZLYYJZLVIMX-QRGXEKKJSA-N
rxn:3:49508:2946:141412,CCn1cncc1-c1cn(-c2cccc(C#CC(=O)NC(CCc3ccco3)C3CC3)c2)nn1,VLANKLSMJHKGRW-UHFFFAOYSA-N
rxn:3:60638:12191:92394,CCOc1ccccc1C(NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1C)C1CCCC1,UJZGMSSCOWDTCH-ZZRPCJPRSA-N
rxn:3:50803:8716:95832,COc1cc(C)ccc1C1C(CCNC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)C1(F)F,MBWAHUMRVCFJBM-UHFFFAOYSA-N
rxn:3:50803:32188:72135,CC(Cc1ccc2ccoc2c1)NC(=O)c1ccc(-n2cc(-c3cnnn3C(C)C)nn2)cc1,JILGJDGKHMOLJS-UHFFFAOYSA-N
rxn:3:60638:39087:139822,Cc1cc(C)c2c(c1)OCC2CNC(=O)c1ccc(-n2cc(C3CC3)nn2)cc1C,XUEKKTHOSDCIBU-UHFFFAOYSA-N
rxn:3:42926:23186:106239,COc1c(C)cc(C(F)(F)C(C)NC(=O)c2ccc(-c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)o2)c(C)c1C,MVXQFLYRAYLVTP-FLJXZVEISA-N
rxn:3:42680:2088:112615,CCCC(C)(C)c1cn(CC#Cc2ccc(C(=O)NCCC3CCc4ccc5c(c43)CCO5)nc2)nn1,LYANJYVCSCTILS-UHFFFAOYSA-N
rxn:3:50803:8716:68642,COc1ccc2c(c1)CCCCC2NC(=O)c1ccc(-n2cc(C3CC3(F)F)nn2)cc1,IWOIGTAYRNICOL-UHFFFAOYSA-N
rxn:3:40071:31762:133465,Cc1cccc(C(C)C(C)NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2)c1,CIMCJVLBXHUWOF-UHFFFAOYSA-N
rxn:3:60038:31762:98154,CC(C)C(CCc1ccco1)NC(=O)C1CCCC(n2cc(-c3cncn3C(C)C)nn2)C1,VCRRJYRYAADSOC-UHFFFAOYSA-N
rxn:3:40071:31762:122988,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)NC3CCC(c4ccco4)C3)c2)nn1,QMWYZZXASJFCGQ-UHFFFAOYSA-N
rxn:3:50803:3846:126106,CCc1ccc(C2(CC(C)(C)NC(=O)c3ccc(-n4cc(C5CC(F)C5)nn4)cc3)COC2)cc1,BGWZKGAGYGDPMY-UHFFFAOYSA-N
rxn:3:62819:30887:96332,O=C(NOCC1CC1)c1ccc(Cn2cc(C[n+]3cccc4ccccc43)nn2)nc1,XTOHEKTWGMGDEO-UHFFFAOYSA-O
rxn:3:50803:808:90362,COc1ccccc1C(C)C(C)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1,JVJYPJKZBKFMJZ-UHFFFAOYSA-N
rxn:3:40071:8716:79879,CC(C)(C)[C@H](NC(=O)c1cccc(-n2cc(C3CC3(F)F)nn2)c1)c1ccoc1,NZADFYACPLDXHP-UHUGOGIASA-N
rxn:3:50803:23213:143931,COc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(-c4cc(F)ccc4CC#N)nn3)cc2)c2ccccc12,ULVIFYZQNCSZQO-UHFFFAOYSA-N
rxn:3:50803:31361:124357,CC(CNC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1)CC1(c2ccc3c(c2)CCO3)COC1,JCZZTDIHVWYHEH-UHFFFAOYSA-N
rxn:3:60638:3846:75284,CCC(C)(CNC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1C)Oc1c(C)cc(C)cc1C,WQJNCIDXHRBNHT-UHFFFAOYSA-N
rxn:3:60368:31762:74116,COCC1CCc2cc3c(c(NC(=O)c4cccc(-n5cc(-c6cncn6C(C)C)nn5)c4F)c21)CCC3,RJFLWQQEGITCSA-UHFFFAOYSA-N
rxn:3:49156:38371:132336,COCC(C(=O)NC1CC2CC1C1CC21)n1cc(-c2cccc(C(F)(F)F)c2)nn1,WXZPOTSHVARVSL-UHFFFAOYSA-N
rxn:3:60338:23188:81211,CCc1oc2c(c1C(C)NC(=O)c1ccc(C(F)(F)F)c(-n3cc(CC4(C#N)CC(F)(F)C4)nn3)c1)CCCC2,IANUDJHEGRYOFK-UHFFFAOYSA-N
rxn:3:50803:23186:127870,COc1ccc2c(c1)CCCC(NC(=O)c1ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc1)C2,ZJLBBYJWZPLQAB-OKVILHKKSA-N
rxn:3:60340:12104:105711,CCc1cn(-c2ccc(C(=O)N[C@@H](C)c3cccc(OC)c3C)cc2C)nn1,KDNLOWOIDUIJCZ-INIZCTEOSA-N
rxn:3:60338:8781:102883,C=CCc1cn(-c2cc(C(=O)NC(C(C)C)C3(c4ccccc4)CC3)ccc2C(F)(F)F)nn1,CGSONUIEWFUBHF-UHFFFAOYSA-N
rxn:3:50803:6494:132609,CCc1ccc2oc(CCNC(=O)c3ccc(-n4cc(-c5cnn(CC#N)c5)nn4)cc3)cc2c1,ISTMFYNGLYYURC-UHFFFAOYSA-N
rxn:3:59820:12191:93199,COc1cc([C@H](NC(=O)c2cc(-n3cc([C@H]4CCC[C@H]4F)nn3)cc(C(F)(F)F)c2)C(C)(C)C)cc2c1OCO2,KDQHNFLGSHXDAV-DFIYOIEZSA-N
rxn:3:40071:808:69161,CC(C)[C@@H]1C[C@H](NC(=O)c2cccc(-n3cc(CCCF)nn3)c2)c2ccccc21,KSBYFXWPPZMQGS-GOTSBHOMSA-N
rxn:3:50803:11968:66117,CCc1ccc2c(c1)CC(CNC(=O)c1ccc(-n3cc(CC4CC4)nn3)cc1)O2,ROIWPPZDJOSOEJ-UHFFFAOYSA-N
rxn:3:60338:12104:88256,CCc1cn(-c2cc(C(=O)NC(c3ccco3)C3(c4ccccc4)CC3)ccc2C(F)(F)F)nn1,TXXMCABIDHKMTA-UHFFFAOYSA-N
rxn:3:60340:11968:128133,COc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(CC4CC4)nn3)c(C)c2)cc1,KVNGOUUVWAINKX-UHFFFAOYSA-N
rxn:3:50803:6494:98075,N#CCn1cc(-c2cn(-c3ccc(C(=O)NCCC4CC4c4coc5ccccc45)cc3)nn2)cn1,QJTMDVPRHUYAMC-UHFFFAOYSA-N
rxn:3:60340:32195:69700,Cc1cc(C(=O)NC(C)Cc2cccc3c2CCO3)ccc1-n1cc(-c2cc(F)cnc2F)nn1,HLIFUKXZAJXFCS-UHFFFAOYSA-N
rxn:3:59820:39087:141722,COc1cc(C)cc(C2CC2CCNC(=O)c2cc(-n3cc(C4CC4)nn3)cc(C(F)(F)F)c2)c1,QHWVXGUFQOGDHN-UHFFFAOYSA-N
rxn:3:43458:38335:90337,CCOCC(C(=O)NC1C2(CC2)C12CC2)n1cc(-c2ccc3ccccc3c2)nn1,QCZJTFMOQMIXNK-UHFFFAOYSA-N
rxn:3:60340:808:99340,COc1cccc(C(C)CNC(=O)c2ccc(-n3cc(CCCF)nn3)c(C)c2)c1,JLIPOEJPBCSPFB-UHFFFAOYSA-N
rxn:3:50803:3205:67349,COc1ccc(C)c(NC(=O)c2ccc(-n3cc(CC4CC(F)(F)C4)nn3)cc2)c1C1CC1,QSFIMWBPIYNPLR-UHFFFAOYSA-N
rxn:3:60638:6155:92360,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NCCc1ccc2occ(C)c2c1,FOYVRGAXKCBOPW-UHFFFAOYSA-N
rxn:3:40071:39087:137243,Cc1cccc2c1CCC[C@H]2NC(=O)c1cccc(-n2cc(C3CC3)nn2)c1,XVKPNONRCQCYAB-OAQYLSRUSA-N
rxn:3:40071:2946:109691,CCn1cncc1-c1cn(-c2cccc(C(=O)NC3C4CCC(C4)C3c3ccco3)c2)nn1,NPECKZODJSZGKY-UHFFFAOYSA-N
rxn:3:49156:38272:84305,COCC(C(=O)NC(C)COc1ccccc1C)n1cc(-c2cc(F)c(F)c(F)c2)nn1,LECJAOADCNEQCB-UHFFFAOYSA-N
rxn:3:50803:11968:104612,O=C(NCCOc1ccccc1-c1ccccc1)c1ccc(-n2cc(CC3CC3)nn2)cc1,BKXVYCHSKXJOED-UHFFFAOYSA-N
rxn:3:49127:2946:79879,CCOC(Cn1cc(-c2cncn2CC)nn1)C(=O)N[C@H](c1ccoc1)C(C)(C)C,APCYOMLXTILJFC-MUMRKEEXSA-N
rxn:3:60638:32416:109219,Cc1cc(-n2cc(C3CC(C)(C#N)C3)nn2)ccc1C(=O)NC1(COc2c(C)cccc2C)CC1,FFKLLBLYVRSABN-UHFFFAOYSA-N
rxn:3:50803:3205:68683,Cc1ccc(-c2cccc(NC(=O)c3ccc(-n4cc(CC5CC(F)(F)C5)nn4)cc3)c2C)cc1,GUKQQDSQYGFPTH-UHFFFAOYSA-N
rxn:3:41072:38363:141691,N#Cc1ccc(-c2cn(CC=Cc3c(F)cc(C(=O)NC4CC5CC5C4)cc3F)nn2)cn1,AAQHEFTWUUUZIE-UHFFFAOYSA-N
rxn:3:60580:31788:115576,C=CC[C@@H](C(=O)NCC12CC(C1)C2)n1cc(-c2cccc3cccc(C)c23)nn1,BZNXJLCPAWBNAL-LBVATQBMSA-N
rxn:3:50803:12191:131507,CCC(C)(CC12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1,JHDDUZKXDUZPDM-VLYMEEAQSA-N
rxn:3:48101:2946:163073,CCn1cncc1-c1cn(-c2cccc(OCC(=O)N[C@H](C)c3ccc4c(c3)Cc3ccccc3-4)c2)nn1,BSLKWGUBHYZWEV-HXUWFJFHSA-N
rxn:3:60368:31762:135997,Cc1ccc(C(OC(C)C)C(C)NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2F)o1,ZMPIBEYYWHRSRJ-UHFFFAOYSA-N
rxn:3:50803:39087:155654,CCC(CNC(=O)c1ccc(-n2cc(C3CC3)nn2)cc1)C1(c2coc3ccccc23)COC1,KCLNYEOGZVAZFF-UHFFFAOYSA-N
rxn:3:50803:16:124724,CC(NC(=O)c1ccc(-n2cc(-c3ccc(C(F)F)cn3)nn2)cc1)C(C)c1ccccc1,SQDWPQCOLNSVLF-UHFFFAOYSA-N
rxn:3:60338:8716:84777,CC(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3CC3(F)F)nn2)c1)c1cccc2c1OCO2,LEXGBKRPVTWBFT-MUMRKEEXSA-N
rxn:3:50803:808:110164,O=C(NC[C@H]1CCc2ccccc2O1)c1ccc(-n2cc(CCCF)nn2)cc1,KUESBMYOKQFDKT-HXUWFJFHSA-N
rxn:3:59820:8716:122451,C[C@@H]1[C@@H](CNC(=O)c2cc(-n3cc(C4CC4(F)F)nn3)cc(C(F)(F)F)c2)C[C@H]2C[C@@H]1C2(C)C,GLTHADLHOAQHFI-MESLMMSXSA-N
rxn:3:50803:12099:140848,CCCc1cn(-c2ccc(C(=O)NC(C)C(C)c3cccc(OC)c3)cc2)nn1,WAJSXLPCUDQYNE-UHFFFAOYSA-N
rxn:3:60368:31762:151970,COc1ccc2c(C)c(C(NC(=O)c3cccc(-n4cc(-c5cncn5C(C)C)nn4)c3F)C(C)C)oc2c1,VVWBCSBSRKGZTI-UHFFFAOYSA-N
rxn:3:60338:808:97102,CC1OCC2(CCC(CNC(=O)c3ccc(C(F)(F)F)c(-n4cc(CCCF)nn4)c3)O2)C1C,HAQWGIQERRQZQS-UHFFFAOYSA-N
rxn:3:61640:881:121149,Cc1cc(F)cc(-c2cn(CCOc3cc(C(=O)NC4(C5(C)CC5)CC4)ccc3C)nn2)c1,KLDZNPHHQDULPJ-UHFFFAOYSA-N
rxn:3:60638:32416:136898,Cc1cc(-n2cc(C3CC(C)(C#N)C3)nn2)ccc1C(=O)NC(CC(C)(C)C)c1ccc2c(c1)COC2,JYXWDUDCAHSNCE-UHFFFAOYSA-N
rxn:3:50803:23192:138009,CCOc1cc(C)c(C(C)NC(=O)c2ccc(-n3cc(CC4(C(F)F)CC(F)(F)C4)nn3)cc2)c(C)c1,QVUBKQPZALQJIM-UHFFFAOYSA-N
rxn:3:59820:12099:89116,CCCc1cn(-c2cc(C(=O)NCCC(C)Cc3cccc4ccccc34)cc(C(F)(F)F)c2)nn1,NAUVFDSRDWOFFM-UHFFFAOYSA-N
rxn:3:59820:12104:148150,CCc1cn(-c2cc(C(=O)NC3CC(C)(C)Oc4c3ccc3ccccc43)cc(C(F)(F)F)c2)nn1,VCNGFKBJLUSRLF-UHFFFAOYSA-N
rxn:3:50803:808:83219,Cc1ccc(OCc2ccccc2CNC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)cc1,OOQMYOGWZGLPGP-UHFFFAOYSA-N
rxn:3:50803:17855:139442,Cc1ccc(C(F)(F)CNC(=O)c2ccc(-n3cc(-c4nccn4-c4c(F)cc(F)cc4F)nn3)cc2)cc1C,IDWAOMIMUKKCTR-UHFFFAOYSA-N
rxn:3:40071:39087:127283,Cc1cccc2c1CCC[C@@H]2NC(=O)c1cccc(-n2cc(C3CC3)nn2)c1,XVKPNONRCQCYAB-NRFANRHFSA-N
rxn:3:50803:39007:69374,Cc1cnc(-c2cn(-c3ccc(C(=O)N[C@H](C)C4CCc5ccccc5C4)cc3)nn2)c(F)c1,VHIPRQULAQSFJU-ITUIMRKVSA-N
rxn:3:43542:23797:108745,CC(C)(c1cn(CC#Cc2ccc(C(=O)N[C@@H]3C[C@@H]3F)c(C(F)(F)F)c2)nn1)n1cccn1,DJHQCTYDCLVVCR-ZWKOTPCHSA-N
rxn:3:40791:6149:88237,CCc1c(-c2cn(CC=Cc3ccc(C(=O)NOC4CC4)cc3C)nn2)cnn1C,XBMGTTSWCQQGTH-UHFFFAOYSA-N
rxn:3:60638:6549:101030,COc1ccc(CC2(CNC(=O)c3ccc(-n4cc(CC(C)(C)C#N)nn4)cc3C)CCOCC2)cc1,CWYHVPASLCZKTL-UHFFFAOYSA-N
rxn:3:59820:11968:105767,CC(C)C1(C)OCC1NC(=O)c1cc(-n2cc(CC3CC3)nn2)cc(C(F)(F)F)c1,YKNLRHWTZGXNNB-UHFFFAOYSA-N
rxn:3:50803:39693:91721,COc1ccc(C(C)(C)CNC(=O)c2ccc(-n3cc(-c4ncccn4)nn3)cc2)cc1,QMYDRTRKALNUMU-UHFFFAOYSA-N
rxn:3:59969:22937:127259,CCc1cccc(-c2cn([C@@H]3C[C@@]4(C(=O)N[C@H](c5ccc(C)c(C)c5)C5CCC5)C[C@@H]34)nn2)n1,IJQGDWQDOHHRIZ-PBPLDAPSSA-N
rxn:3:62284:39496:117838,CC(C)C[C@@H](C(=O)NCCC(C)(C)c1ccc2c(c1)CCO2)n1cc(C2CC3CC3C2)nn1,MEXGNZFAOCRUCU-HFHBMHTISA-N
rxn:3:60638:39087:71506,Cc1cc(-n2cc(C3CC3)nn2)ccc1C(=O)NCC(C)(C)Cc1ccco1,WVRDAXWDDJIELE-UHFFFAOYSA-N
rxn:3:40071:11968:99176,Cc1cccc2c1CC(C)CC2NC(=O)c1cccc(-n2cc(CC3CC3)nn2)c1,GIWGJVMXTREGNP-UHFFFAOYSA-N
rxn:3:48101:12191:69062,Cc1ccc(CC(C)(C)NC(=O)COc2cccc(-n3cc([C@H]4CCC[C@H]4F)nn3)c2)c(C)c1,HUPOLBKWRSKYNW-BJKOFHAPSA-N
rxn:3:50803:24137:100861,COc1ccc(C2CC2CNC(=O)c2ccc(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)cc2)c(C)c1,CADKPAGUBMUSMM-HQGPSQQTSA-N
rxn:3:49127:32416:86795,CCOC(Cn1cc(C2CC(C)(C#N)C2)nn1)C(=O)NC(C)(Cc1ccccc1)C1CC1,SISDKNDFKVCWTH-UHFFFAOYSA-N
rxn:3:60338:3122:67450,COc1cccc2c1CCC(F)C2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(C(F)F)CC3)nn2)c1,OBHJJYKLOQYLFE-UHFFFAOYSA-N
rxn:3:60368:2946:131204,CCn1cncc1-c1cn(-c2cccc(C(=O)NC(C)(c3cc(C)ccc3OC)C3CC3)c2F)nn1,NGGYTQCMWDSVIJ-UHFFFAOYSA-N
rxn:3:50803:11968:144769,CC(Cc1ccc2oc3ccccc3c2c1)NC(=O)c1ccc(-n2cc(CC3CC3)nn2)cc1,URWUXTRTSISAGG-UHFFFAOYSA-N
rxn:3:46255:38858:136738,Cc1ccc(C)c(C(CNC(=O)c2ccc(C)c(C=CCCn3cc(-c4cc(C(F)(F)F)ncn4)nn3)c2)C2CCCO2)c1,APPMTRPXMMEVFN-UHFFFAOYSA-N
rxn:3:60338:6549:90828,COc1cc([C@H](CC(C)C)NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC(C)(C)C#N)nn3)c2)cc2c1OCO2,DSARRNPTVOZVRM-NRFANRHFSA-N
rxn:3:60368:2946:116732,CCn1cncc1-c1cn(-c2cccc(C(=O)NCC(C)(C)Oc3cc(C)cc(C)c3C)c2F)nn1,UNVSKCSVLACAIE-UHFFFAOYSA-N
rxn:3:59820:39087:131267,O=C(NOCC1(C23CC4CC(CC(C4)C2)C3)CC1)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,QRXMZCJJJKSLHR-UHFFFAOYSA-N
rxn:3:59818:2946:79273,CCn1cncc1-c1cn(-c2ccc(F)c(C(=O)N[C@H](CC3CC3)c3ccccc3C)c2)nn1,KZBMGZJDAXLBHI-HSZRJFAPSA-N
rxn:3:59820:39087:100265,COc1cccc(OC2CC2)c1NC(=O)c1cc(-n2cc(C3CC3)nn2)cc(C(F)(F)F)c1,FFCKSPJNNYOHBC-UHFFFAOYSA-N
rxn:3:49156:512:111688,COCC(C(=O)NC(C)C12CC(C1)C2)n1cc(-c2cc(C(F)(F)F)ccc2F)nn1,VWPYACQENRDCEN-UHFFFAOYSA-N
rxn:3:49499:927:92846,CC(C)(C#N)CCc1cn(C[C@H]2C[C@H](C(=O)NC3(C)C4CCC(C4)C3(C)C)C2)nn1,MYQRSSNBHBTYEM-VPMGPPFBSA-N
rxn:3:50803:927:136018,CCOc1ccc2c(c1)CC(CNC(=O)c1ccc(-n3cc(CCC(C)(C)C#N)nn3)cc1)O2,VISXXIXYPGJARX-UHFFFAOYSA-N
rxn:3:50803:39269:82595,Cc1ccc(C)c(C2(CC(C)(C)NC(=O)c3ccc(-n4cc(C5CCC5)nn4)cc3)COC2)c1,FWJIZEZKAGMMLW-UHFFFAOYSA-N
rxn:3:60338:8716:91132,O=C(NC(c1ccc2c(c1)CCC2)C1CC2CCC1C2)c1ccc(C(F)(F)F)c(-n2cc(C3CC3(F)F)nn2)c1,WPVXIZSDYOWROY-UHFFFAOYSA-N
rxn:3:50803:3846:134401,O=C(NCC1CCC12CCOCC2)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,KSTKDXHPGOBOTI-UHFFFAOYSA-N
rxn:3:60338:31732:73228,CC1(C)CCCCc2ccccc2C1NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(C#N)CCCCC3)nn2)c1,RDUVBNVFBRTDOI-UHFFFAOYSA-N
rxn:3:50803:37866:86795,CC(Cc1ccccc1)(NC(=O)c1ccc(-n2cc(-c3ccc(F)nc3F)nn2)cc1)C1CC1,IVXSSOPFEKQKOL-UHFFFAOYSA-N
rxn:3:50803:3846:70109,O=C(Nc1cccc2c1CCC21CC1)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,NHWWBIFQVXGSBI-UHFFFAOYSA-N
rxn:3:44730:6543:128145,Cc1cc(C(=O)NC2C[C@@H]2F)ccc1C#CCCn1cc(C(C)(C)Cc2ccccc2F)nn1,SBOQVIOOTQKVKN-UXMRNZNESA-N
rxn:3:50803:39496:86616,COc1ccc(C(C)(NC(=O)c2ccc(-n3cc(C4CC5CC5C4)nn3)cc2)C2CCCC2)cc1,VKQYOAZDBICCLC-UHFFFAOYSA-N
rxn:3:50803:11968:82110,COC1C(NC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)C1(C)c1ccccc1,AWJFVJYMZLXMTP-UHFFFAOYSA-N
rxn:3:60338:14753:135317,Cc1ccc(C(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cc(F)n(C)n4)nn3)c2)CC2(C)COC2)cc1,AAPLKNSTYVYNTM-UHFFFAOYSA-N
rxn:3:50803:31361:94425,CCC(CC)(Cc1cc(C)cc(C)c1)NC(=O)c1ccc(-n2cc(C3CC(C#N)C3)nn2)cc1,LURQAGURHCBQIJ-UHFFFAOYSA-N
rxn:3:43541:411:141397,CNC(=O)c1ccc(C#CCn2cc(-c3cnccc3C)nn2)c(C(F)(F)F)c1,DSHFFWHUPMMBTA-UHFFFAOYSA-N
rxn:3:50803:39693:112813,Cc1ccc(C(C)CNC(=O)c2ccc(-n3cc(-c4ncccn4)nn3)cc2)cc1,PMPMHURFZXYWCZ-UHFFFAOYSA-N
rxn:3:50803:12099:122555,CCCc1cn(-c2ccc(C(=O)NCC3(c4ccccc4)CCCO3)cc2)nn1,ZAVLRPYUOXRGBK-UHFFFAOYSA-N
rxn:3:42917:25236:142033,CONC(=O)c1ccc(C#CCn2cc(Cc3c(C)cccc3C)nn2)c(C)c1,SRIJTCTYQUZTDU-UHFFFAOYSA-N
rxn:3:60638:32416:106744,Cc1cc(-n2cc(C3CC(C)(C#N)C3)nn2)ccc1C(=O)NCC(C)(Cc1ccco1)c1ccccc1C,COUYAQSCGCSZBX-UHFFFAOYSA-N
rxn:3:60340:2582:71985,COC(C)(CNC(=O)c1ccc(-n2cc(C3(CF)CC3)nn2)c(C)c1)c1ccccc1,XDSHLOJDTAPHNV-UHFFFAOYSA-N
rxn:3:50803:32083:110437,C=C1CC(c2cn(-c3ccc(C(=O)NC(C)C4CC4c4ccccc4OC)cc3)nn2)C1,LKQULGWUXUMWEJ-UHFFFAOYSA-N
rxn:3:59820:2758:112845,O=C(N[C@H](CC1CC1)c1cccc2c1OCCO2)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1,VHYFPBBLGGZUCS-HXUWFJFHSA-N
rxn:3:59820:12104:100966,CCc1cn(-c2cc(C(=O)NC(C)C3(c4cccc(OC)c4)COC3)cc(C(F)(F)F)c2)nn1,NALVTMGDLSVIJR-UHFFFAOYSA-N
rxn:5:194936:226326:228170,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)cc1-c1cc(F)ccc1OCC,FECPXOKVSHMEHA-UHFFFAOYSA-N
rxn:5:198670:222994:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3cccc(N4CCC(O)CC4)c3)cncc12,QSTPTWZBOYPSPW-UHFFFAOYSA-N
rxn:5:179175:223456:226840,CO/C=C/c1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C#N)nc(C(F)(F)F)c1,CAKWBTXHGVFLTN-VOTSOKGWSA-N
rxn:5:183190:225460:223456,Cc1ccccc1-c1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)ccn1,LQYXOTUXSKJFNI-UHFFFAOYSA-N
rxn:5:181738:228359:223456,Cc1ccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2-c2cnn(-c3ccco3)c2)o1,QYXOTQZMSCKOGO-UHFFFAOYSA-N
rxn:5:191678:228061:223456,CCOc1cc(-c2cccc3onc(C)c23)cnc1-c1ccc(=O)[nH]n1,YMRCRKPNCHCHBJ-UHFFFAOYSA-N
rxn:5:182506:223248:223318,Cc1cc2c(-c3c(C)cccc3-c3cnc4[nH]c(=O)ccc4c3)ccnc2[nH]1,PPUUAIHZKPLXPQ-UHFFFAOYSA-N
rxn:5:189777:226434:223456,O=c1ccc(-c2ccc(CCN3CCCC3)c(-c3cc(F)cc(-n4cccc4)c3)c2)n[nH]1,DWJUDKWLHPLCBS-UHFFFAOYSA-N
rxn:5:198621:223380:227713,O=c1[nH]c2cc(-c3cccc4c(-c5cc(F)ccc5OC(F)F)ccnc34)ccc2o1,XUVVJIILTXNQQK-UHFFFAOYSA-N
rxn:5:195464:226134:227026,Cc1cc(-c2ccc(C#N)c(C3CC3)c2)c(C#N)c(-c2cc(C#N)cc(C3CC3)c2C)c1,JJLZAGHWCUKFIF-UHFFFAOYSA-N
rxn:5:180023:227655:223456,CN(C)c1cc(-c2cc(Cc3ccccc3)cc(-c3ccc(=O)[nH]n3)c2)cc(F)c1F,JBNNZFXXGLRSEH-UHFFFAOYSA-N
rxn:5:181281:223456:227780,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1c(F)ccc([N+](=O)[O-])c1F,VROBLBVILWZRMU-UHFFFAOYSA-N
rxn:5:188459:228711:226411,COC(=O)c1cc([N+](=O)[O-])c(-c2cc(C)cnc2C#N)cc1-c1ccc(N2CCOCC2)cc1,MCFKVDMVNBXNRG-UHFFFAOYSA-N
rxn:5:194946:227107:228236,Cc1cc(-c2cccc(-c3ccnc(F)c3C3CC3)c2C#N)c(F)c(C2CC2)c1,DLPOFTIQXGPZAU-UHFFFAOYSA-N
rxn:5:189502:223456:227084,Cc1nc(C(C)(C)C)ccc1-c1cc(-c2ccc(C(=O)ON)cc2)cc(-c2ccc(=O)[nH]n2)c1,FFGDCELWQIEKST-UHFFFAOYSA-N
rxn:5:196342:226329:223456,Cc1onc(-c2cccc(-c3ccc(=O)[nH]n3)c2)c1-c1ccc(C2(C#N)CC2)c(F)c1,JFRPRDKKAOWXOF-UHFFFAOYSA-N
rxn:5:189502:223456:226431,NOC(=O)c1ccc(-c2cc(-c3ccc(N4CCCC4)c(F)c3)cc(-c3ccc(=O)[nH]n3)c2)cc1,ZJDKAJXPHUJRFJ-UHFFFAOYSA-N
rxn:5:189502:223456:227313,CCC(C)c1cc(-c2cc(-c3ccc(C(=O)ON)cc3)cc(-c3ccc(=O)[nH]n3)c2)c(F)cn1,UOYJGMYPHHGPIL-UHFFFAOYSA-N
rxn:5:195464:227282:226135,Cc1cc(-c2cc(C3CC3)c(C#N)cc2C)c(C#N)c(-c2cc(C#N)cnc2C(C)C)c1,KUBILRZJDIDXOS-UHFFFAOYSA-N
rxn:5:196333:223456:223419,O=c1ccc(-c2ccc(-c3cccc(-c4cc5ccncc5[nH]4)c3)cn2)n[nH]1,YKAQRFYDIKSODD-UHFFFAOYSA-N
rxn:5:180146:225874:223456,COc1ccc(-c2cc(-c3ccc(F)c(N4CCOCC4)c3)cc(-c3ccc(=O)[nH]n3)c2)cc1,WQIMWQZWOIRSBK-UHFFFAOYSA-N
rxn:5:195464:223216:228156,COc1ccc(OC)c(-c2cc(C)cc(-c3ccc4c(c3)CCC(=O)N4)c2C#N)c1,SHKDXGWWDBLZBY-UHFFFAOYSA-N
rxn:5:178712:223456:226338,C#CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccnc(OC2CCCC2)c1,LQMHLVNNQULDNN-UHFFFAOYSA-N
rxn:5:199275:223143:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2c(C)c(-c3cccc(N4CCC(O)C4)c3)ccc12,UKEKIYOXZJVAAS-UHFFFAOYSA-N
rxn:5:179864:227322:223456,C#Cc1cccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3cncc(C(C)C)c3OC)c2)c1,RLEXVJVCCOZSKL-UHFFFAOYSA-N
rxn:5:198670:228506:223248,CCCc1ccccc1-c1cncc2c(-c3cnc4[nH]c(=O)ccc4c3)cccc12,UNSRBTUEAIPMHT-UHFFFAOYSA-N
rxn:5:199055:226442:223456,Cc1nc(-c2ccco2)ccc1-c1ccc2c(C)cc(-c3ccc(=O)[nH]n3)nc2c1,WSUVKERRULJWCT-UHFFFAOYSA-N
rxn:5:197759:223456:226395,CCc1cc2ccc(-c3ccc(=O)[nH]n3)c(C)c2nc1-c1cncc(N2CCCCC2)c1,WNYHLSWZKODRBU-UHFFFAOYSA-N
rxn:5:183190:223218:223456,Cc1c(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)ccc2c1NCCO2,LEAZCKGWABRKSL-UHFFFAOYSA-N
rxn:5:196331:223456:227987,COc1c(C)ccc(-c2ccc(-c3cccc(-c4ccc(=O)[nH]n4)n3)cc2)c1C,OKPSRXQWTQBKHV-UHFFFAOYSA-N
rxn:5:194936:228170:226326,C#Cc1ncc(-c2cc(F)ccc2OCC)cc1-c1cccc(C2(C#N)CC2)c1F,PMLUFQOTDZPEAE-UHFFFAOYSA-N
rxn:5:182635:226753:223456,COc1ccc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c(C(F)(F)F)c1,LMBOPJHIBQKAJE-UHFFFAOYSA-N
rxn:5:194946:228671:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc(-c2cccc3oncc23)c1C#N,GBQDDYSUIBPDFN-UHFFFAOYSA-N
rxn:5:198474:223456:226391,Cc1nccn1-c1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc3ocnc23)cc1,SHTSALJCZISZOL-UHFFFAOYSA-N
rxn:5:199272:223323:223373,Cc1cc(-c2cc3[nH]ncc3cc2C)c2nc(C)cc(-c3c(F)ccc4[nH]ncc34)c2c1,SFVJCKONUZVMFN-UHFFFAOYSA-N
rxn:5:194934:223326:227911,C#Cc1nc(-c2ccc(CC)c(C#N)c2)ccc1-c1cccc2c(C)n[nH]c12,AHEWGEMYVIDQDO-UHFFFAOYSA-N
rxn:5:191678:228131:223456,CCOc1cc(-c2cc(F)cc(CC#N)c2)cnc1-c1ccc(=O)[nH]n1,IONYDFUCDZRJIQ-UHFFFAOYSA-N
rxn:5:194936:226326:227914,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)cc1-c1ccccc1OC(C)C,MHMNIVOYMOPKRX-UHFFFAOYSA-N
rxn:5:198630:223456:226464,COc1ccc2c(c1-c1cnc3cc(-c4ccc(=O)[nH]n4)ccc3c1)OCCO2,KPQXHZHEOYIJCW-UHFFFAOYSA-N
rxn:5:198435:226462:223456,CCn1cnc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4oncc34)c(F)cc21,XEJYNSPLAIWIMB-UHFFFAOYSA-N
rxn:5:194936:223324:227825,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1cccc(C2CCC2)c1,MWQVVHPPVKVVJZ-UHFFFAOYSA-N
rxn:5:194934:228079:226138,C#Cc1nc(-c2c(C)cc(C#N)cc2C2CC2)ccc1-c1cccc2c1COC2=O,YCMILLRSGVQNMG-UHFFFAOYSA-N
rxn:1:62588:3557,CC(C)c1cc(I)cc(C(=O)O)c1OCc1cn(C2CCCC2I)nn1,UMZNAHISDLTFEV-UHFFFAOYSA-N
rxn:1:42926:18486,CCCc1cn(Cc2cn(-c3ccc(-c4ccc(C(=O)O)o4)cc3)nn2)nc1I,FHRQBENJLYAUJH-UHFFFAOYSA-N
rxn:1:64364:22633,NCc1cnn(-c2ccc(-c3cn(CC4CC(=O)N(c5c(C(=O)O)cc(Cl)c(Br)c5F)C4)nn3)cc2)c1I,SPPKXWDFVJMQBQ-UHFFFAOYSA-N
rxn:1:47638:2694,COc1cc(Br)c(-c2cn(-c3cn[nH]c(=O)c3Cl)nn2)c(OC)c1,MVOCWDDJJKELOZ-UHFFFAOYSA-N
rxn:1:62863:22700,CCc1nn(-c2cncc(-c3cn(-c4nonc4NC(=O)CCl)nn3)c2)c(I)c1Cl,RXBNVKBAWRTCCA-UHFFFAOYSA-N
rxn:1:59878:15032,O=c1cc(I)n(-c2ccc(-c3cn(Cc4c(Br)cccc4Br)nn3)cc2)[nH]1,BXXMDDSMAKGAHK-UHFFFAOYSA-N
rxn:1:59968:22265,CC(C)Cc1cnoc1-c1cn(C2=C(Br)C(=O)OC2)nn1,DNHHCVVNNPXPRP-UHFFFAOYSA-N
rxn:1:61592:19508,COc1cccc(Cn2cc(-c3cn([C@@H](CCl)[C@H](O)CCl)nn3)cn2)c1C,BJCOLHQVHAAYKX-DLBZAZTESA-N
rxn:1:43320:1481,CCC(C)(Oc1nccnc1Cl)c1cn(CC#Cc2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)nn1,PSRXKCCHOQGEMY-UHFFFAOYSA-N
rxn:1:49482:3522,CC(C)c1cc(I)cc(C=O)c1OCc1cn(C2CCCC2OC(=O)Cl)nn1,HGBUUATYBIISJP-UHFFFAOYSA-N
rxn:1:44266:15036,COc1cc(-c2cn(CCC#Cc3ccccc3C(C)C)nn2)ccc1-n1[nH]c(=O)cc1I,BPKHVUZCJICMMG-UHFFFAOYSA-N
rxn:1:59261:10968,CCC(N)Cc1cn(CCCCc2cc(Br)cc(Br)c2N)nn1,RUGNFIJBZRVWFE-UHFFFAOYSA-N
rxn:1:52799:38494,Cc1cc(Br)ncc1OCc1cn(CCC2CC2c2cncc([N+](=O)[O-])c2Cl)nn1,TVXNSMWJGWLOFE-UHFFFAOYSA-N
rxn:1:41314:15032,CCC(c1ccccc1F)n1cc(-c2ccc(-n3[nH]c(=O)cc3I)cc2)nn1,ZBWOSYXBKJGKKM-UHFFFAOYSA-N
rxn:1:63084:15025,C[C@@H](c1ccccc1Br)n1cc(-c2ccc(-n3[nH]c(=O)cc3Cl)cc2)nn1,LTUPJMOZWXKDOF-LBPRGKRZSA-N
rxn:1:42098:31229,Cc1cccc(C)c1C#CCn1cc(-c2cc(Cl)cn3cncc23)nn1,HZEYHPFGWROPMM-UHFFFAOYSA-N
rxn:1:62588:15036,COc1cc(-c2cn(C3CCCC3I)nn2)ccc1-n1[nH]c(=O)cc1I,YDKHOVKGMGAVPQ-UHFFFAOYSA-N
rxn:1:61810:15036,COc1cc(-c2cn(-c3cccc(OC)c3C)nn2)ccc1-n1[nH]c(=O)cc1I,HILQWLJXIQVRMF-UHFFFAOYSA-N
rxn:1:59931:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(-c2ccc(Br)c(Cl)c2Cl)nn1,CJGYXQNQKFTZRX-UHFFFAOYSA-N
rxn:1:62530:5190,CCCC(Cc1cn([C@H](C)c2ccc(Br)c(C)c2)nn1)c1cc(Cl)ccc1Cl,NKVFVKMYWJYPEH-LDCVWXEPSA-N
rxn:1:55529:2140,NC1(C(=O)c2cn(CC3CC3c3c(Cl)ccc(Cl)c3Cl)nn2)CC1,FBURQQXNBOWAHO-UHFFFAOYSA-N
rxn:1:62221:1582,NC(c1cn(Cc2cc(Cl)cc(Cl)n2)nn1)C1CC1,GQTGFEYXRPEXNI-UHFFFAOYSA-N
rxn:1:49799:23748,FC1(F)C(Cn2cc([C@H]3C[C@H](n4cc(CBr)nn4)C3)nn2)C1c1cc(Br)ccc1Br,CJOZRDALWHJELX-BAQYBNPQSA-N
rxn:1:59847:37733,Cc1cc(Cl)cc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)n1,ICECACVPLKXARM-IUODEOHRSA-N
rxn:1:48151:22265,CC(C)Cc1cnoc1-c1cn(CC(O)C(O)c2ccc(Br)cc2)nn1,IEUIZHTTWVKTOW-UHFFFAOYSA-N
rxn:1:59886:5222,COc1cc(OC)c(CC(C)c2cn(-c3cnc(Br)c(C)c3)nn2)cc1Cl,CSJDQULSMOENKT-UHFFFAOYSA-N
rxn:1:59878:2944,FC(F)(F)c1cc(-c2cn(Cc3c(Br)cccc3Br)nn2)ccc1Cl,MVZXEDINDNLNIJ-UHFFFAOYSA-N
rxn:1:62070:15032,C[C@@H](c1ccc(Br)cc1F)n1cc(-c2ccc(-n3[nH]c(=O)cc3I)cc2)nn1,GWPXHFGRKUOSQC-NSHDSACASA-N
rxn:1:62688:2861,Cc1ccc(O)c(CCc2cn(-c3cc(I)cc(I)c3I)nn2)c1,LKWVQHDODFXXSN-UHFFFAOYSA-N
rxn:1:61668:15032,CC[C@H](c1ccccc1F)n1cc(-c2ccc(-n3[nH]c(=O)cc3I)cc2)nn1,ZBWOSYXBKJGKKM-GOSISDBHSA-N
rxn:1:49163:28683,OC1CNC(c2cn(-c3cc(CCl)cnc3Cl)nn2)C1,OIVGRTGKLQYRCZ-UHFFFAOYSA-N
rxn:1:65609:5181,CCC(Cc1cn(-c2c(Br)cc(Br)cc2Br)nn1)c1ccncc1,XLHRMOPKNRASCM-UHFFFAOYSA-N
rxn:1:53562:7289,O=C(O)c1cc(-c2cn(Cc3ccc(Br)cc3I)nn2)ccc1F,AUFLAZIGKKFSCJ-UHFFFAOYSA-N
rxn:1:57744:5605,Oc1c(Br)cc(Br)cc1CCCn1cc(C2(Oc3ccccc3Cl)CCCC2)nn1,ATWTVBXUNKRXCT-UHFFFAOYSA-N
rxn:1:62071:15032,C[C@H](c1ccc(Br)cc1F)n1cc(-c2ccc(-n3[nH]c(=O)cc3I)cc2)nn1,GWPXHFGRKUOSQC-LLVKDONJSA-N
rxn:1:52431:347,Ic1cccc(Cc2cn(CC3CCNCC3)nn2)c1,NHFBGQGNLQUZRR-UHFFFAOYSA-N
rxn:1:47369:36309,CC(C)n1cc(-c2cccc(-c3cn(CC(O)C(O)c4cc(Cl)c(O)cc4Cl)nn3)c2F)cn1,QGOOFPZMHURZMY-UHFFFAOYSA-N
rxn:1:59986:24176,FC1(c2cn(-c3c(Br)cc(Cl)cc3Br)nn2)CNCCC12CCC2,NCKYZIBROHYXAH-UHFFFAOYSA-N
rxn:1:43612:5190,CCCC(Cc1cn(C(CO)c2ccc(C)cc2)nn1)c1cc(Cl)ccc1Cl,CFWLQDWJEDOAAS-UHFFFAOYSA-N
rxn:1:49433:1549,CC(Oc1ncc(I)cc1C(F)(F)F)c1cn(C2(CI)CNC2)nn1,YBRVJPIQPTYDLP-UHFFFAOYSA-N
rxn:1:60073:5190,CCCC(Cc1cn([C@@H](CO)c2ccc(Br)cc2)nn1)c1cc(Cl)ccc1Cl,ARIOXKBLVLZUAP-FXMQYSIJSA-N
rxn:1:62531:5190,CCCC(Cc1cn([C@@H](C)c2ccc(Br)c(C)c2)nn1)c1cc(Cl)ccc1Cl,NKVFVKMYWJYPEH-MYJWUSKBSA-N
rxn:5:182653:223403:228714,Cc1cc(C#N)ncc1-c1cccc2c(-c3ccc4cn[nH]c4c3)coc12,JIVWZEDZQVFQEE-UHFFFAOYSA-N
rxn:5:181957:223217:223369,Cc1ccc(-c2cc(F)c3cn[nH]c3c2)cc1-c1ccc(-c2ccc3c(=O)[nH]ccc3c2)cc1,XLWHSTOSRYBRCC-UHFFFAOYSA-N
rxn:5:195464:227927:226135,CCC(=O)c1cccc(-c2cc(C)cc(-c3cc(C4CC4)c(C#N)cc3C)c2C#N)c1,QBLGAEIFVITIGV-UHFFFAOYSA-N
rxn:5:195526:223338:223456,CCc1nc(-c2ccc(=O)[nH]n2)ccc1-c1cc(F)cc2[nH]ccc12,ONBWCZCWNWDBOJ-UHFFFAOYSA-N
rxn:5:180875:227780:223248,C#Cc1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)c(-c2cnc3[nH]c(=O)ccc3c2)c1,XDBCTGPXBFZEPC-UHFFFAOYSA-N
rxn:5:198326:228774:227525,CCc1cnc(C(F)F)cc1-c1nc(C)c(-c2c(F)cccc2OC)cc1C,HEOMTJZRZYRDQJ-UHFFFAOYSA-N
rxn:5:198913:225704:223456,CCn1c(C)nc2cc(-c3cc(-c4ccc(=O)[nH]n4)cc4[nH]c(C)cc34)c(F)cc21,WGMHRZLGBQKIFP-UHFFFAOYSA-N
rxn:5:197759:223456:227996,CCc1cc2ccc(-c3ccc(=O)[nH]n3)c(C)c2nc1-c1ccc(C(C)=O)cc1C,VKSJETHOFLXJMY-UHFFFAOYSA-N
rxn:5:194934:225651:227779,C#Cc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C)cc(-c2cnn(C)c2)c1,GKTBAJXBYHVJSJ-UHFFFAOYSA-N
rxn:5:181432:228101:223377,N#Cc1cc(C#N)cc(-c2c(-c3cnc4c(c3)CC(=O)N4)cccc2C2CC2)c1,ISHPTKNORWLUEU-UHFFFAOYSA-N
rxn:5:197844:228653:223456,O=c1ccc(-c2ccc3c(c2)N=C(c2ccc(-c4cnn5c4CCCC5)cc2)CO3)n[nH]1,LUCXSZCZRPXZLI-UHFFFAOYSA-N
rxn:5:180232:223456:228043,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cccc2ncn(C)c12,AMCOGCJHPXIZEG-UHFFFAOYSA-N
rxn:5:194245:228069:223456,COC(=O)c1cnc(-c2ccc(=O)[nH]n2)c2ccc(-c3ccc(F)c4ccoc34)cc12,CKRQBEYSVDEVPR-UHFFFAOYSA-N
rxn:5:199079:228177:225683,COCc1ccc(F)cc1-c1cccc2cc(C)nc(-c3ccc(C4CCCOC4)nc3C)c12,AXAPVRBREWFUIG-UHFFFAOYSA-N
rxn:5:181409:223324:228784,COc1cc(-c2cc(-c3cc(C)c4cn[nH]c4c3)ccc2C2CC2)ccc1F,QJXAEHVAPMYDDE-UHFFFAOYSA-N
rxn:5:198237:226134:228557,COCc1cccc(-c2cnc(-c3cc(C#N)cc(C4CC4)c3C)cc2C)c1,ZHJXCEMBYJASBC-UHFFFAOYSA-N
rxn:5:182653:227130:223456,O=c1ccc(-c2cccc3c(-c4ccc(-c5ccoc5)cc4)coc23)n[nH]1,QEPCLPPNXMWPEQ-UHFFFAOYSA-N
rxn:5:181737:227847:223456,O=c1ccc(-c2cccc(-c3ccc(-c4cnc5ccccc5c4)cc3)c2)n[nH]1,IOQLFMDLQQTTOD-UHFFFAOYSA-N
rxn:5:188956:226081:223456,COc1ccc2c(-c3cnc(-c4ccc(=O)[nH]n4)c(OCC(C)C)c3)cccc2c1,XWMDZSXQBNHYHD-UHFFFAOYSA-N
rxn:5:191946:223456:226710,CC(=O)c1cc([N+](=O)[O-])c(-c2ccc(=O)[nH]n2)cc1-c1ccc(F)c([Si](C)(C)C)c1F,ORLIOOXKTRVZSM-UHFFFAOYSA-N
rxn:5:194934:226924:226839,C#Cc1nc(-c2cc(C(F)(F)F)ncc2C#N)ccc1-c1cc(C)cc(C2CC2)c1C,XFWDSOGHVCDPNX-UHFFFAOYSA-N
rxn:5:177450:223456:223216,O=C1CCc2cc(-c3ccc(-c4ccc(=O)[nH]n4)cc3OCC3CCC3)ccc2N1,NSXBTCVQTGRQJF-UHFFFAOYSA-N
rxn:5:197430:228069:223456,COc1cc2c(-c3ccc(=O)[nH]n3)ccnc2cc1-c1ccc(F)c2ccoc12,QPXCZPKOADNHRH-UHFFFAOYSA-N
rxn:5:196772:223456:227518,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)ncc2-c2cccc(C)c2)c(F)c1C#N,QGKMMYFLKOGDPZ-UHFFFAOYSA-N
rxn:5:180143:223456:229036,Cc1ccc(-c2ccc(=O)[nH]n2)cc1Oc1ccc(-c2ccc(F)cc2C)cc1,NLMYSLNKRBXNQB-UHFFFAOYSA-N
rxn:5:180146:223456:225647,COc1ccc(-c2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(-n4cc(C)cn4)cc3C)c2)cc1,HDUJXULNNNVDJY-UHFFFAOYSA-N
rxn:5:180413:223456:225858,Cc1cnn(-c2ccc(-c3cc(C)c(C(=O)c4ccc(-c5ccc(=O)[nH]n5)cc4)cc3C)c(F)c2)c1,NVELTGZSJGYTNU-UHFFFAOYSA-N
rxn:5:182710:223456:227050,Cc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC3=O)ccc1OC(C)C,GCFZWXYEAVGNIE-UHFFFAOYSA-N
rxn:5:199055:223281:223456,Cc1cc(-c2ccc(=O)[nH]n2)nc2cc(-c3ccc(C4(O)COC4)nc3)ccc12,BZVWEKRHQZZWJT-UHFFFAOYSA-N
rxn:5:199074:228145:223324,COc1ccc(C#N)c(-c2cnc(-c3cc(C)c4cn[nH]c4c3)c3cccc(C)c23)c1,VUDOCPHUVQCYSD-UHFFFAOYSA-N
rxn:5:180882:226674:223324,C#Cc1cc(-c2ccc(-n3ccnc3)cc2F)ccc1-c1cc(C)c2cn[nH]c2c1,NKBZWZUOTXOXMZ-UHFFFAOYSA-N
rxn:5:182819:223456:227705,COc1cc(C(F)F)ncc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)cc2c1,VDTRXMJNLFFZSR-UHFFFAOYSA-N
rxn:5:188409:223315:223373,Cc1ccc2[nH]ncc2c1-c1cc(-c2c(F)ccc3[nH]ncc23)ccc1C#CCON,SWEHQRWBNKDCDB-UHFFFAOYSA-N
rxn:5:192952:226136:223456,COc1ccc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)c(-c2cc(C3CC3)c(C)cc2C#N)c1,OFKHYZUYXKVHJO-UHFFFAOYSA-N
rxn:5:198628:223456:228573,Cc1cc(C#N)ccc1-c1ccc2c(-c3ccc(=O)[nH]n3)cccc2n1,XWWNHHJGRNCRTL-UHFFFAOYSA-N
rxn:5:182891:227091:223456,O=c1ccc(C2CCc3c(-c4cncc(C5CCCC5)c4)cccc32)n[nH]1,NZGTZJMAIAUWPB-UHFFFAOYSA-N
rxn:5:198451:227931:223456,O=c1ccc(-c2ccc(-c3ccccc3OC3CC3)c3cnoc23)n[nH]1,MZEFLBXDLLZLLT-UHFFFAOYSA-N
rxn:5:178985:223248:227058,CCOc1c(-c2cnc3[nH]c(=O)ccc3c2)cccc1-c1cc(C2CC2)ccc1OC,MSQAWHWQSNUADP-UHFFFAOYSA-N
rxn:5:178976:228749:223248,CCOc1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1-c1cc(C#N)ccc1F,SXVYOHIZQLHGOZ-UHFFFAOYSA-N
rxn:5:182653:223426:228714,Cc1cc(C#N)ncc1-c1cccc2c(-c3cccc(/C=N/O)c3)coc12,MQLCFEQUQSWQHD-OPEKNORGSA-N
rxn:5:195467:226464:223248,COc1ccc2c(c1-c1c(C)cc(C#N)cc1-c1cnc3[nH]c(=O)ccc3c1)OCCO2,SUVZKTFFZWBTNT-UHFFFAOYSA-N
rxn:5:196082:227832:227779,Cc1cc(C2CC2)ccc1-c1ccc(-c2cc([N+](=O)[O-])cc(F)c2F)nc1C(C)C,PMQBWXRSGBHPEO-UHFFFAOYSA-N
rxn:5:198919:229162:223456,COc1cnc(-c2cc3cc(-c4ccc(=O)[nH]n4)cc(C)c3[nH]2)cn1,BLXCBZVHQDSTRY-UHFFFAOYSA-N
rxn:3:59818:2946:71506,CCn1cncc1-c1cn(-c2ccc(F)c(C(=O)NCC(C)(C)Cc3ccco3)c2)nn1,DEUOQGOMMDEIRP-UHFFFAOYSA-N
rxn:3:60338:3846:139396,O=C(NCCC1CC1c1ccc2c(c1)CCO2)c1ccc(C(F)(F)F)c(-n2cc(C3CC(F)C3)nn2)c1,MURCFKJSKZWFJH-UHFFFAOYSA-N
rxn:3:49156:38590:153294,COCC(C(=O)Nc1ccc(Oc2ccccc2C)c(C)c1)n1cc(-c2cc(F)cc(F)c2)nn1,INMBGWLXCYWFMF-UHFFFAOYSA-N
rxn:3:64276:12184:110730,CC(C)CC1(NC(=O)[C@H]2CC[C@@H](N3CC(Cn4cc(C5(C(F)F)CCCC5)nn4)CC3=O)CC2)CCC(F)(F)CC1,COPYJUUMYIKKSE-NOTZXAQLSA-N
rxn:3:62035:8781:86795,C=CCc1cn(Cc2cccc(C(=O)NC(C)(Cc3ccccc3)C3CC3)c2)nn1,XYOFXAZRTHOBHN-UHFFFAOYSA-N
rxn:3:48101:12191:119421,CCC(NC(=O)COc1cccc(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)C(C)c1ccccc1,MHOVZDHIXUFZDB-RJRJSUJNSA-N
rxn:3:50803:23186:132280,Cc1ccc(OCC2(NC(=O)c3ccc(-n4cc([C@H]5C[C@H]5C#N)nn4)cc3)CC2)cc1C,WCNOUTKJTLAQEZ-UGKGYDQZSA-N
rxn:3:61926:28653:132267,CC(NC(=O)[C@@H](COC(C)(C)C)n1cc(-c2ccc(F)c(C(F)F)c2)nn1)C1CC1(C)C,YSVQLRPZKHXQSW-NSRCDFIJSA-N
rxn:3:58664:32416:79879,CC1(C#N)CC(c2cn(-c3ccccc3CCCC(=O)N[C@H](c3ccoc3)C(C)(C)C)nn2)C1,GCNGQECGHQLYRD-PYLWXJQRSA-N
rxn:3:60340:826:115707,Cc1cc(C(=O)NCC2(Cc3ccccc3)CCC2)ccc1-n1cc(-c2ncccc2F)nn1,XVZLFVVDVJCLPM-UHFFFAOYSA-N
rxn:3:48101:12191:86332,CC1(C)CC1(Cc1ccccc1)NC(=O)COc1cccc(-n2cc([C@H]3CCC[C@H]3F)nn2)c1,QMVFXASJGPDMCW-FOCHENRBSA-N
rxn:3:60638:12191:113771,Cc1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)ccc1C(=O)NC(c1ccc2ccccc2c1)C(C)C,LHNSDDDAWWZQCD-VEPNZUSMSA-N
rxn:3:61593:22939:79536,Cc1ccc(OCCn2cc(-c3nccc(C)c3F)nn2)c(C(=O)NCC2CCOCC2(C)C)c1,ODOCVOKPWNMNCY-UHFFFAOYSA-N
rxn:3:60338:39535:98339,CCC[C@H](NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(C4CC4)CC3)nn2)c1)c1c(C)cccc1C,LZUVLYZFEIRSOC-QFIPXVFZSA-N
rxn:3:60368:2946:128366,CCn1cncc1-c1cn(-c2cccc(C(=O)NC3(c4cc(C)ccc4C)CC3(C)C)c2F)nn1,GTJGISLBCXMRDX-UHFFFAOYSA-N
rxn:3:40071:31762:74700,Cc1ccc(CC(C)(C)NC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2)cc1C,LKAOMAXLFTUSBF-UHFFFAOYSA-N
rxn:3:60368:2946:108955,CCn1cncc1-c1cn(-c2cccc(C(=O)NC3CCCC3Oc3ccccc3OC)c2F)nn1,LOCLSDFZMJYDPK-UHFFFAOYSA-N
rxn:3:40071:31762:72176,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)N[C@H](C)C3COc4ccccc4O3)c2)nn1,VRTSHEJOGQDNIX-BPNWFJGMSA-N
rxn:3:50803:3075:125185,CC(C)C(CNC(=O)c1ccc(-n2cc(-c3c(F)ccc(F)c3F)nn2)cc1)C1(C(C)(C)C)COC1,ANQVVWCYMIIJAS-UHFFFAOYSA-N
rxn:3:60338:179:112106,Cc1cnc(F)c(-c2cn(-c3cc(C(=O)NC4(CCc5ccccc5)CC4)ccc3C(F)(F)F)nn2)c1,ZAOXTNFYMPFRKK-UHFFFAOYSA-N
rxn:3:50803:2758:78846,COc1cc(C)cc(C)c1C1(C)CC1NC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1,JYOIAVFQEDQJLV-UHFFFAOYSA-N
rxn:3:50803:32083:163596,C=C1CC(c2cn(-c3ccc(C(=O)NC(C)c4ccc5c(c4)Cc4ccccc4-5)cc3)nn2)C1,MSNPOZXUEAVWOM-UHFFFAOYSA-N
rxn:3:40071:13955:166472,CCCC(C)c1cn(-c2cccc(C(=O)Nc3ccc4oc(=O)cc(C)c4c3)c2)nn1,OOFNYFUCCFCDGX-UHFFFAOYSA-N
rxn:3:40791:31732:142033,CONC(=O)c1ccc(C=CCn2cc(C3(C#N)CCCCC3)nn2)c(C)c1,HCXPZRSSQWHQNN-UHFFFAOYSA-N
rxn:3:60338:12104:137314,CCc1cn(-c2cc(C(=O)NC3(C(CC)(CC)c4ccccc4)CC3)ccc2C(F)(F)F)nn1,LWDNTCKCADIPDE-UHFFFAOYSA-N
rxn:3:60638:12099:112550,CCCc1cn(-c2ccc(C(=O)NCC3(C)CCCc4ccccc43)c(C)c2)nn1,GIVAQLJORGVBRF-UHFFFAOYSA-N
rxn:3:50803:2758:113414,CC(C)CC[C@H](NC(=O)c1ccc(-n2cc(CC(F)F)nn2)cc1)c1cccc2c1OCO2,XYNYONYBSMEGFB-FQEVSTJZSA-N
rxn:3:60638:23186:149900,Cc1cc(-n2cc([C@H]3C[C@H]3C#N)nn2)ccc1C(=O)NC(C)CC1(c2ccc3ccccc3c2)COC1,KYSFMGRLRIYIMU-NBDQMKMOSA-N
rxn:3:60582:27838:109359,C=CC[C@H](C(=O)NC12CC(C1)C2(F)F)n1cc(-c2ccc3c(C)c(C)ccc3n2)nn1,AVYOWFKIEAZULP-YOMPXFNTSA-N
rxn:3:60638:6155:70255,Cc1cc(-n2cc(-c3nnn(C)n3)nn2)ccc1C(=O)NCCc1cccc2c1OCCC2,BHWDANDHBIRWJB-UHFFFAOYSA-N
rxn:3:60338:23206:79806,COc1ccc2c(c1)OCCC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ncn(C)n3)nn2)c1,AJHNMTCYHDEAPJ-UHFFFAOYSA-N
rxn:3:50803:38559:120253,CCOc1ccc(C(C)(F)CNC(=O)c2ccc(-n3cc(Cn4ccnn4)nn3)cc2)cc1,PSWOZMZGEZCDCW-UHFFFAOYSA-N
rxn:3:60340:927:78517,Cc1cc(C)c(C2(C)CC2NC(=O)c2ccc(-n3cc(CCC(C)(C)C#N)nn3)c(C)c2)cc1C,XBPGJSDQDXBCLK-UHFFFAOYSA-N
rxn:3:60338:8803:89883,C=CCCc1cn(-c2cc(C(=O)NC(CC)CCc3ccc4c(c3)OCCO4)ccc2C(F)(F)F)nn1,DYYLGDZKRXXHSG-UHFFFAOYSA-N
rxn:3:60580:38272:132910,C=CC[C@@H](C(=O)NC1CCCC2OCC(C)C12)n1cc(-c2cc(F)c(F)c(F)c2)nn1,WMUVOFREXQNFHY-QAIMJKNXSA-N
rxn:3:60338:23206:97243,Cc1ccccc1C(CC1CCCC1)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ncn(C)n3)nn2)c1,WKEXRBZHHMPCEP-UHFFFAOYSA-N
rxn:3:60338:39714:111297,N#CCCCc1cn(-c2cc(C(=O)NCC3(Cc4ccc5c(c4)CCO5)CCC3)ccc2C(F)(F)F)nn1,UPZVJSDNNUPZQV-UHFFFAOYSA-N
rxn:3:52964:38333:122862,Cc1cccc([C@@H](NC(=O)c2cc(C3CC3CCn3cc(-c4cccc(F)c4)nn3)c(F)cc2F)C2CC2)c1,ZCASYEXFLGYNIP-JNEGJYOXSA-N
rxn:3:54432:32416:86795,Cc1c(C(=O)NC(C)(Cc2ccccc2)C2CC2)cccc1C1C(CCn2cc(C3CC(C)(C#N)C3)nn2)C1(F)F,ZICYJMYSBUPSJR-UHFFFAOYSA-N
rxn:3:51060:2623:88237,COc1cc(C2C(Cn3cc(-c4cccc5c4ccn5C)nn3)C2(F)F)ccc1C(=O)NOC1CC1,LKOZTOUMMJEFSN-UHFFFAOYSA-N
rxn:3:49156:38894:69760,COCC(C(=O)NC(C)(C)C1CCO1)n1cc(-c2cc(C)ccc2F)nn1,KCZKYBIRPNLHSS-UHFFFAOYSA-N
rxn:3:41421:21267:110719,CC(C)c1cn(CC=Cc2ccc(C(=O)NOCC(C)(F)F)c(C(F)(F)F)c2)nn1,VRNICIQPVLIDSB-UHFFFAOYSA-N
rxn:2:74989:157231,CCCn1nnnc1-c1ncccc1NC(C1CC1)n1nc(C(C)(C)C)c2c1-c1ccccc1C2=O,KVPPUUUHHMQLSB-UHFFFAOYSA-N
rxn:2:107532:169656,Cc1ccc(C(C)Nc2cncc3nncn23)cc1-c1cccc(C2CC2)c1,LYGNEMSEFJFAET-UHFFFAOYSA-N
rxn:2:167890:150390,COc1ccnc2c1c(C(C)Nc1cc(=O)[nH]n1Cc1ccc(C(C)C)cc1)cn2C,BIDFUVXSZBFAHO-UHFFFAOYSA-N
rxn:2:77323:164301,Cc1ccc2oc(C(Nc3oncc3C3CC3)C(C)(C)C)cc2c1,CGSPEJUNRCNNLY-UHFFFAOYSA-N
rxn:2:103815:167478,CCc1c(C(C)(C)CC)n[nH]c1NC1CCCc2c(C)cc(-c3ccn(C4COC4)n3)c(C)c21,JCWFWDHFVXNGHI-UHFFFAOYSA-N
rxn:2:76605:123195,CCC(C)Cc1nnc2c(NC3CC(C)(C)C3c3ccccc3)nccn12,JNAXMRNRFJEJHH-UHFFFAOYSA-N
rxn:2:108599:169560,CCc1cccc2c(C(CCC(C)C)Nc3nccn4c(C(CC)CC)nnc34)c[nH]c12,CLGWCGAGLHURHW-UHFFFAOYSA-N
rxn:2:164972:109244,Cc1cc(NC(c2cn[nH]c2)C(C)C)cnc1Oc1cccc(C(C)C)c1,QMWXMYYEBVIRGF-UHFFFAOYSA-N
rxn:2:131907:125894,O=c1cnc(NC2CCC(c3ccc4c(c3)CCCO4)CC2)n[nH]1,YLHUURVJOORVRF-UHFFFAOYSA-N
rxn:2:66908:166644,Cc1cc(NC(C)Oc2ccccc2C(=O)c2ccc(C)c(C)c2)n(-c2c(C)cncc2C)n1,DKPCWZMCEXJRLS-UHFFFAOYSA-N
rxn:2:89756:147263,COc1ccc2noc(NC(C)c3ccc(-c4ccc5c(=O)[nH]ncc5c4)c(C)c3)c2c1,GDNUCACFRAIFOA-UHFFFAOYSA-N
rxn:2:68063:171612,CCn1c(NC2CCC(c3ccccc3)(c3ccccc3)CC2)n[nH]c1=O,KHCDZEWDZSEYGK-UHFFFAOYSA-N
rxn:2:153842:80532,CCC(C)CC1(C)CCC(Nc2ccc(-c3n[nH]c(=O)cc3C)cc2)C1,YEDAQJAQAQWGGA-UHFFFAOYSA-N
rxn:2:88851:173045,Cc1cc(C)c(-c2ccc(C3CCC(Nc4c(C(C)C)cn[nH]c4=O)CC3)cc2)cc1C,BYJUGGHSDCLMLJ-UHFFFAOYSA-N
rxn:2:131388:129001,Cc1cc(C)c2c(c1)C(Nc1ccc(N(C)C)c(-n3cnnc3)c1)CCCC2,BCHVRRGMGFEUIZ-UHFFFAOYSA-N
rxn:2:152325:104330,Cc1ccc(-n2nnnc2C(C)C)c(NC(C)c2ccc(-c3cc[nH]c3)cc2C)c1,MZAQFZLBRFZJME-UHFFFAOYSA-N
rxn:2:143421:151116,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3cccn(C)c3=O)cc2)cc1,UBAJZKSDNBAMJS-UHFFFAOYSA-N
rxn:2:107532:169102,Cc1cccc(-c2cccc(C(C)Nc3cncc4nncn34)c2C)c1C,UZFGBYXIXVUILF-UHFFFAOYSA-N
rxn:2:113387:156042,CCn1nccc1-c1ccc2oc(=O)c(C(C)Nc3cccc4c(=O)[nH]n(C)c34)cc2c1,WTKKYZWELOCBSC-UHFFFAOYSA-N
rxn:2:102223:125599,CCc1c(CC(C)C)n[nH]c1NC1c2ccccc2CCC1(CC)CC,PPHADHTZQQRYFO-UHFFFAOYSA-N
rxn:2:79824:109662,CCC(Nc1cccn(CC2(C)CCC2)c1=O)C(C)(C)c1ccccc1,HAINREQVJDNJFA-UHFFFAOYSA-N
rxn:2:107035:75718,COc1cccc(C)c1C(C)Nc1cc(C)cn2c(CC(C)C)nnc12,WJEPNACCZHVJOT-UHFFFAOYSA-N
rxn:2:87213:167478,CCc1c(C(C)CC)n[nH]c1NC1CCCc2c(C)cc(-c3ccn(C4COC4)n3)c(C)c21,YYVMJRCTAANOPZ-UHFFFAOYSA-N
rxn:2:153796:91577,CCc1cc(C(F)(F)c2nnn[nH]2)ccc1NC1CCc2c(OC)ccc(OC)c21,JOMSHDRBXHWRPI-UHFFFAOYSA-N
rxn:2:83611:151489,Cc1n[nH]cc1-c1ccc2oc(=O)c(C(C)NCc3n[nH]c(=O)n3C3CC3)cc2c1,NGFKQWVJMAXLAR-UHFFFAOYSA-N
rxn:2:78438:163916,Cc1cc(-c2ccc(C(C)Nc3ccc4nccn4n3)cc2C)c(=O)[nH]n1,GKZNGEVKNGTORP-UHFFFAOYSA-N
rxn:2:167890:136822,Cc1nc(C(C)Nc2cc(=O)[nH]n2Cc2ccc(C(C)C)cc2)c(C)o1,IZWUGQCBQIRWJE-UHFFFAOYSA-N
rxn:2:114445:111389,Cc1cc(N(C)CCC2CCCC2)ncc1NC(c1cnn[nH]1)C1CC1,IVBBJMUSSJOQGE-UHFFFAOYSA-N
rxn:2:153002:88169,CC(C)C(Nc1cccc2c(=O)[n-][nH]c(=O)c12)c1ccc2c(c1)CCO2,NXBIFQFFYIQHEP-UHFFFAOYSA-M
rxn:2:136355:168588,CCC(Nc1cccc(-c2ccc(=O)[nH]n2)c1)n1nc2c(c1C(C)(C)C)C(=O)c1ccccc1-2,IVSZYQMEUUNHLS-UHFFFAOYSA-N
rxn:2:163724:149753,COc1ccc(-c2nnnn2C2CC2)cc1NC(C)c1ccc(-c2ccc3nc(C)[nH]c3c2)cn1,ZLGUVUTZAKFNRJ-UHFFFAOYSA-N
rxn:2:165196:130899,CC1(C)Oc2ccc(NC3CCCC(C45CC(C4)C5)C3)cc2-n2nnnc21,NSOMZCAVVBTFRC-UHFFFAOYSA-N
rxn:2:72054:90239,CCC(C)(C)C(Nc1nnc(CC(C)C)cc1C)c1ccc(C)cc1,YQJBMWMEQKNLDM-UHFFFAOYSA-N
rxn:2:152325:100712,Cc1ccc(-n2nnnc2C(C)C)c(NC(C)c2cc(C)c(C)c(C)c2)c1,PEPAAHRHYBEAFA-UHFFFAOYSA-N
rxn:2:134870:69808,CCc1c(C2CC3CCC2C3)n[nH]c1NC1CCCC2(CCc3ccccc32)C1,TXTBGNXQKIVSTG-UHFFFAOYSA-N
rxn:2:130925:111741,Cc1ccn2c(C(C)C)nnc2c1NC(C)c1cc(C)n(C(C)C)c1C,DGOSRVXGXRRSQQ-UHFFFAOYSA-N
rxn:2:72054:128120,Cc1ccc2c(c1)C(Nc1nnc(CC(C)C)cc1C)C(C)(C)C2,JRKWLMMNZSHARZ-UHFFFAOYSA-N
rxn:2:146285:153718,COc1cc(C(F)(F)c2nnn[nH]2)cnc1NC(C)c1c(C)cc(-c2ccnn2C)cc1C,KANPJJVWFMUZIL-UHFFFAOYSA-N
rxn:2:80077:157311,CCc1ccc2c(NC(C)c3ccc(C)c(-c4cccc5c4cnn5C(C)=O)c3)cnnc2c1,ASRZFSUXMLCHTB-UHFFFAOYSA-N
rxn:2:157668:110337,CCC(Nc1cc(=O)[nH]n1Cc1ccc(C)c(C)c1)C1CC1,NUBNMIKLIZJOAZ-UHFFFAOYSA-N
rxn:2:92434:154050,Cc1ccc2c(c1)OC1(CCC(F)(F)CC1)CC2NC(CC(C)C)c1nnn[nH]1,KZSSZWDUQCMFNQ-UHFFFAOYSA-N
rxn:2:147486:159488,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(c1ccc(-c2ccc3[nH]ncc3c2)cc1)C1CC1,QJXPYKHQRDEPFC-UHFFFAOYSA-N
rxn:2:127399:146208,CC(C)Cn1nnnc1-c1ccc(NC2CCc3ccc(-c4cccc5[nH]ccc45)cc32)cn1,RJCKYFLVWDFRHC-UHFFFAOYSA-N
rxn:2:168605:125117,Cc1ccc(-c2ccc(C(C)Nc3cc(=O)[nH]n3C(C)c3ccc(C(C)C)cc3)cc2)o1,LSQZWRIYNPZUPZ-UHFFFAOYSA-N
rxn:2:157668:161786,Cc1ccc(Cn2[nH]c(=O)cc2NC(C)c2cccc(C#CCn3cccn3)c2)cc1C,ZRILQTGJKBEPKO-UHFFFAOYSA-N
rxn:2:81212:169818,Cc1cc(-c2ccc(OC3CC3)cc2)cc(C)c1C(C)Nc1nnn[n-]1,QUEFOJZMXMMHNJ-UHFFFAOYSA-N
rxn:2:109486:90675,Cc1cc(C(F)(F)c2nnn[nH]2)cnc1NC(C)CCc1c[nH]c2cccnc12,QKRSHUFQPVMPSR-UHFFFAOYSA-N
rxn:2:91526:70591,CCCCn1nnnc1NC(CC)c1c(C)cc(OCC(C)C)cc1C,NOMWINQILLIXRC-UHFFFAOYSA-N
rxn:2:97817:157581,CCC(C)c1[nH]nc(NC2c3ccccc3-c3ccc(-c4[nH]ncc4C)cc32)c1C,VWNNGTACUJNFDL-UHFFFAOYSA-N
rxn:2:120516:164531,CCOc1ccc(-c2cccc3c2CCC3Nc2c(N=O)c(=O)[nH]c(=O)n2C)cc1,YSIUFUXANIVNLZ-UHFFFAOYSA-N
rxn:2:163812:148042,CC(Nc1ncnc2c1[nH]c(=O)c(=O)n2C(C)C)c1cc2cc(-c3ccnn3C)ccc2oc1=O,RHHKDBNOLWZVIK-UHFFFAOYSA-N
rxn:2:153842:152955,Cc1cc(=O)[nH]nc1-c1ccc(NC(Cc2nc3ccccc3[nH]c2=O)c2ccco2)cc1,QIZZTVRCZXFLGF-UHFFFAOYSA-N
rxn:2:110360:171232,CCC(Nn1c(=O)[nH][nH]c1=O)c1ccc(-c2ccc(C3CC3)cc2)cc1,JJRDFMGKIOWWCN-UHFFFAOYSA-N
rxn:2:162235:109244,COc1ccc(C)cc1CCc1[nH]c(NC(c2cn[nH]c2)C(C)C)nc1C,ULHYSQFWFPQWIH-UHFFFAOYSA-N
rxn:2:69594:169548,CCCCOc1cccc(-c2ccc3c(c2)C(Nc2ccc(C(C)C)n(C4CC4)c2=O)CCO3)c1,YSMHPJNJLCOELU-UHFFFAOYSA-N
rxn:2:127643:89884,CC(C)c1cccc2c1OCCCC2Nc1ccc(N2C(C)CCCC2C)nn1,YYGSXCIOBPDOMG-UHFFFAOYSA-N
rxn:2:148704:103069,Cc1ccc(C)c2c1C(Nc1ccc3c(c1)-n1nnnc1C(F)(F)O3)CC2(C)C,VTOQPPUSUXEJCF-UHFFFAOYSA-N
rxn:2:82128:90520,CCC(Nc1ccccc1-c1nnnn1C(C)C)c1ccccc1OC(C)C,ZZCZNHLAGHIINV-UHFFFAOYSA-N
rxn:2:139906:170704,O=c1[nH]nc2n1CCCCC2NC1CCCc2c(-c3cccc(C4CC4)c3)cccc21,PTWMRDPQJPNSHE-UHFFFAOYSA-N
rxn:2:141847:129749,CCC(Nn1cnnn1)c1ccc(C(C)C)cc1C(C)C,YCIRPBXETIVPEE-UHFFFAOYSA-N
rxn:2:68063:171132,CCOc1cc(C)c(-c2ccc3c(c2)C(Nc2n[nH]c(=O)n2CC)CC3)c(C)c1,STLLNUUKPXPHLF-UHFFFAOYSA-N
rxn:2:107035:163179,Cc1cc(NC2CCc3ccc(-c4ccccc4C)cc32)c2nnc(CC(C)C)n2c1,AFKPGCZZYRZKRC-UHFFFAOYSA-N
rxn:2:125298:91754,COc1c(C(Nc2cccn3c(C4CCC4)nnc23)C2CC2)cc(C)cc1C(C)(C)C,XQDIXKRBQZGCAH-UHFFFAOYSA-N
rxn:2:90128:115927,COc1ccc(C(Nc2nccn3c(CC(C)(C)C)nnc23)C2(C)CC2)cc1C,PYVOSBXXIGLDQE-UHFFFAOYSA-N
rxn:2:138562:171548,CCC(Nc1cc(-c2ccc(=O)[nH]n2)[nH]n1)c1ccc(-c2cccc3ccn(C)c23)cc1C,CZGHUOMMNSVDPZ-UHFFFAOYSA-N
rxn:2:114340:163265,COc1ccc(C(C)Nc2cccc3n[nH]c(=O)cc23)cc1-c1ccc(-c2cn[nH]c2)cc1,HSOKPYXCMUEISC-UHFFFAOYSA-N
rxn:2:157668:100841,CCC1CCC1Nc1cc(=O)[nH]n1Cc1ccc(C)c(C)c1,NPDLIKRHVQZDKL-UHFFFAOYSA-N
rxn:2:122572:119956,CCC1CCc2ccccc2C1Nc1[nH]nc(C(C)C(C)C)c1CC(C)C,TYSHZZJLYGPPPR-UHFFFAOYSA-N
rxn:2:153842:80279,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2nnn3c2CC(C)(C)C3)cc1,KNWDSJKPEOCMIO-UHFFFAOYSA-N
rxn:2:121000:132034,Cc1cc2c(cc1C)C(Nc1[nH]nc(C3CCCCCC3)c1C)CCC2,CFPMJPCIVBLOPU-UHFFFAOYSA-N
rxn:2:107035:81963,Cc1cc(NC(C)CCc2ccc3[nH]ccc3c2)c2nnc(CC(C)C)n2c1,PJXMNHKOSRFNAJ-UHFFFAOYSA-N
rxn:2:89354:81380,CCc1cccc2cc(NC(c3cn[nH]c3)C(C)(C)C)nnc12,NJCYWJJRTDOJAQ-UHFFFAOYSA-N
rxn:2:75165:164469,Cc1cc(C(C)Nc2ccc(C3CC3)nn2)ccc1-c1ccc2cc[nH]c(=O)c2c1,BBKWZQYICSUVFK-UHFFFAOYSA-N
rxn:2:97652:167491,CC(C)n1nnnc1-c1cccc(NC2CCCc3c2c2cccc4c2n3CCC4)c1,UPCNEUSKSAKNDI-UHFFFAOYSA-N
rxn:2:156970:81380,COc1ccc(C)cc1COc1ccc(NC(c2cn[nH]c2)C(C)(C)C)nc1,RYCTVGGBKGBRHZ-UHFFFAOYSA-N
rxn:4:211540:223568,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(-c3cn4cncc4cc3Cl)cnc21,VNIHBUJEUKCVAU-UHFFFAOYSA-N
rxn:4:217296:227472,CCCOc1ncc(Cl)cc1-c1cc(Cl)c2c(C#N)n[nH]c2c1,PHLLUMHSGLADFC-UHFFFAOYSA-N
rxn:4:218212:224076,CC(C)(C)[Si](C)(C)n1ccc2cc(-c3cnc4c(Cl)[nH]cnc3-4)ccc21,RIAKKYOTSNTCDI-UHFFFAOYSA-N
rxn:4:217019:226043,COc1c(F)cc(Cl)c(-c2ccc(-n3c(C)nnc3Cl)c(F)c2)c1[N+](=O)[O-],JDDIXYZDHIZMCM-UHFFFAOYSA-N
rxn:4:191621:227797,O=[N+]([O-])c1cc(F)c(Cl)cc1-c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,JMBCGBMEPRBDRY-UHFFFAOYSA-N
rxn:4:217334:227110,Cc1cc(Cl)c(-c2nccc3c([N+](=O)[O-])c[nH]c23)cc1C1CC1,JLZXEDQAMZFBCG-UHFFFAOYSA-N
rxn:4:218450:222506,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(C(=O)NCc2cccc(F)c2)cc1Cl,SQQKTUCGHKUAGW-UHFFFAOYSA-N
rxn:4:211527:226448,Clc1ncc(-c2c[nH]c3cncc(Cl)c23)cc1C1CCCC1,NTXKHEGBIVDCPM-UHFFFAOYSA-N
rxn:4:183613:223112,Cc1cc(OCCCCC#N)cc(C)c1-c1c(C(C)C)ccc2[nH]ncc12,PCBMBGKPFRWIGS-UHFFFAOYSA-N
rxn:4:198683:228143,CCCc1ncc(-c2cc3c(nc2Cl)C(=O)CC3)cc1Cl,RKWZJJINAQNWBX-UHFFFAOYSA-N
rxn:4:217536:228865,CCOc1cnc(-c2cn(CC)c3c(Cl)ncnc23)cn1,BCHJBWQJDJGAAJ-UHFFFAOYSA-N
rxn:4:212061:228889,CCc1nc(Cl)ncc1-c1c[nH]c2c(Cl)ncc(C)c12,LUFBQOYEHYRZMJ-UHFFFAOYSA-N
rxn:4:184848:226327,CCOc1cc(-c2ccc(C3(C#N)CC3)cc2Cl)ccc1C(=O)ON1C(=O)CCC1=O,AXXKCKBFUDXUSQ-UHFFFAOYSA-N
rxn:4:196882:226339,N#Cc1cc(Cl)c(C2CC2)c(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c1,SFVIGOYKXOVWTJ-UHFFFAOYSA-N
rxn:4:208087:226148,C[Si](C)(C)C#Cc1cccc(-c2cnc(C#N)cc2F)c1,XGYIHTYUEPXQKF-UHFFFAOYSA-N
rxn:4:182019:227994,CC(C)c1ccc(Cl)c(-c2ccc(C3CC(=O)CC(=O)C3)cc2)c1,RFNDRWGFDWOWKQ-UHFFFAOYSA-N
rxn:4:216424:227790,Cc1nc([N+](=O)[O-])c(-c2ccc(Cl)nc2C(F)(F)F)[nH]1,SHZLBUQPAMXNOW-UHFFFAOYSA-N
rxn:4:210533:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc2c1nc(Cl)n2C1CC1,IWJQGXSFZOYNHB-UHFFFAOYSA-N
rxn:4:219798:223368,Clc1ccc(-c2ccc(Cl)c3[nH]ncc23)cc1OCc1nnn[nH]1,NOKXDYOJUFTLPV-UHFFFAOYSA-N
rxn:4:188052:227101,CCOC(=O)c1cc(-c2cc(C)c(C3CC3)cc2Cl)no1,YQHRMGIUMFSKTH-UHFFFAOYSA-N
rxn:4:208321:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1c(C)cc(C#N)nc1Cl,WTHPIUSKQAOCBD-UHFFFAOYSA-N
rxn:4:216421:225203,Cc1cc(C2CC2)c(C(F)(F)F)cc1-c1c(C)n[nH]c1[N+](=O)[O-],STUOAFHDIUDFOE-UHFFFAOYSA-N
rxn:4:197469:222883,CC(=O)N1C(=O)C(=O)c2cc(-c3ccc(C(=O)NC(C)(C)C)cc3Cl)ccc21,BCPAQAPBPSGULL-UHFFFAOYSA-N
rxn:4:218450:226021,Cc1nc2c(Cl)[nH]cnc-2c1-c1cc(Cl)ccc1OCC(F)(F)F,CGZNQMAQTUUDAN-UHFFFAOYSA-N
rxn:4:220757:225288,Cc1cc(-c2ccc(OC(C)C)cc2C(F)(F)F)cnc1-n1cnnc1,MLXUQQJTEASCBZ-UHFFFAOYSA-N
rxn:4:217536:227989,CC#Cc1ccc(F)c(-c2cn(CC)c3c(Cl)ncnc23)c1,VGZWXBBXVILMOE-UHFFFAOYSA-N
rxn:4:195175:226528,CCOC(=O)c1ccc(-c2c(F)cc([N+](=O)[O-])cc2Cl)c(Cl)c1,IVACNYRJENQBJV-UHFFFAOYSA-N
rxn:4:205350:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cncc(C2CC2)c1C#N,QQEIXDFIKHVVGL-UHFFFAOYSA-N
rxn:4:195799:223385,ON=Cc1ccc(Cl)c(-c2c(C3CC3)ccnc2Cl)c1,JKXWCKGFUMPANH-UHFFFAOYSA-N
rxn:4:218439:226672,Cc1[nH]c2c(Cl)ncnc2c1-c1ccc(-n2cccn2)c(Cl)c1,YXFIDTWJHCKEDH-UHFFFAOYSA-N
rxn:4:178767:226816,O=C(c1c(-c2cnc(-c3ccoc3)nc2Cl)ccc(Cl)c1F)C(F)F,CTRBMCZBNYUNEX-UHFFFAOYSA-N
rxn:4:178767:226814,O=C(c1c(-c2cnc(-c3ccco3)nc2Cl)ccc(Cl)c1F)C(F)F,UKAJHOPGFXJCBI-UHFFFAOYSA-N
rxn:4:210107:223003,N#Cc1cnc2c(-c3ccc(Cl)c(C4CCNCC4)c3)c(F)ccc2c1Cl,YKAHXYSBIGXFCI-UHFFFAOYSA-N
rxn:4:191980:223385,CCCc1ccnc(Cl)c1-c1cc(C=NO)ccc1Cl,FENDPMRCEPCUCR-UHFFFAOYSA-N
rxn:4:182720:224304,CC(C)(C)[Si](C)(C)Oc1ccc(F)c(-c2cc(F)c3c(c2)OCC3=O)c1Cl,KWTMYOWMHHXVDN-UHFFFAOYSA-N
rxn:4:206171:224075,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3nccc(C4CCCC4)c3C#N)cc21,ILJYLPUUSLQBMH-UHFFFAOYSA-N
rxn:4:191980:223386,CCCc1ccnc(Cl)c1-c1cc(/C=N/O)ccc1Cl,FENDPMRCEPCUCR-DJKKODMXSA-N
rxn:4:197724:225680,CC(C)N1C(=O)C(=O)c2cc(-c3cc(Cl)cc(-c4ccccn4)c3)ccc21,DKIDYCLICAPTMR-UHFFFAOYSA-N
rxn:3:60638:11968:162732,Cc1cc(-n2cc(CC3CC3)nn2)ccc1C(=O)NC(COc1ccc2ccccc2c1)C(C)(C)C,GWQRPOCZJWPRQB-UHFFFAOYSA-N
rxn:3:50803:12191:147341,CC(C)(NC(=O)c1ccc(-n2cc([C@H]3CCC[C@H]3F)nn2)cc1)C1(c2ccc3ccccc3c2)COC1,DTVHZXLUYARCRQ-IZZNHLLZSA-N
rxn:3:60338:14753:127588,Cc1ccccc1OC(C)(C)CC(C)NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cc(F)n(C)n3)nn2)c1,FEVLFRYPDOURRJ-UHFFFAOYSA-N
rxn:3:60338:32082:82696,Cc1cc2c(o1)C(C)(C)CC2NC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3cnn(C)n3)nn2)c1,FWBRZMOKQDICNP-UHFFFAOYSA-N
rxn:3:49508:2946:123942,CCn1cncc1-c1cn(-c2cccc(C#CC(=O)NC3(COC)CCCCC3)c2)nn1,QOOKZULVQJBHNF-UHFFFAOYSA-N
rxn:3:50803:8716:136095,CCc1ccc(OC)c(C2(C)CC2NC(=O)c2ccc(-n3cc(C4CC4(F)F)nn3)cc2)c1,QLYDUDPQVCXVEE-UHFFFAOYSA-N
rxn:3:60638:12191:98582,Cc1cc(-n2cc([C@H]3CCC[C@H]3F)nn2)ccc1C(=O)NC(C)Cc1cccc2c1CCOC2,CKGMBKSQTNFSNJ-LTCITEBFSA-N
rxn:3:50803:32083:77451,C=C1CC(c2cn(-c3ccc(C(=O)Nc4cccc(CCc5ccccc5)c4)cc3)nn2)C1,BPTMGJLMXRGPGR-UHFFFAOYSA-N
rxn:3:50803:2758:76937,COc1cc(C)cc(C2C(CCNC(=O)c3ccc(-n4cc(CC(F)F)nn4)cc3)C2(F)F)c1,RMKIPQGMNSPSGH-UHFFFAOYSA-N
rxn:3:59820:3745:142033,CCC1(CC)CCN(CCc2cn(-c3cc(C(=O)NOC)cc(C(F)(F)F)c3)nn2)C1,OSBIGNICXNLLKW-UHFFFAOYSA-N
rxn:3:59820:12104:127734,CCc1cccc(C(NC(=O)c2cc(-n3cc(CC)nn3)cc(C(F)(F)F)c2)C2(C)CC2)c1,SCVTYKIZDBLHGO-UHFFFAOYSA-N
rxn:3:48101:39909:86332,CC1(C)CC1(Cc1ccccc1)NC(=O)COc1cccc(-n2cc(Cn3cc(C#N)cn3)nn2)c1,NHJLAGWFIYITER-UHFFFAOYSA-N
rxn:3:62550:12191:119421,CCC(NC(=O)[C@@H]1CC[C@H]1Cn1cc([C@H]2CCC[C@H]2F)nn1)C(C)c1ccccc1,FSQDGRGXDAOZDL-OFRWPCPVSA-N
rxn:3:42917:6146:142033,CONC(=O)c1ccc(C#CCn2cc(-c3cnn(C)c3CC(C)C)nn2)c(C)c1,NRSULOGBWANCMF-UHFFFAOYSA-N
rxn:3:60638:12104:104863,CCc1cn(-c2ccc(C(=O)NCCC3CC3c3cc4ccccc4o3)c(C)c2)nn1,IYYFXADFOIDMAL-UHFFFAOYSA-N
rxn:3:59937:12191:119421,CCC(NC(=O)C12CCC(n3cc([C@H]4CCC[C@H]4F)nn3)C1C2)C(C)c1ccccc1,XZCDRDFPQDOWPG-MODWLIRTSA-N
rxn:3:59818:5169:71506,CC(Cc1cn(-c2ccc(F)c(C(=O)NCC(C)(C)Cc3ccco3)c2)nn1)c1ccc(C#N)cc1,ILBMWTDQDIHOFD-UHFFFAOYSA-N
rxn:3:60338:12104:130222,CCc1cn(-c2cc(C(=O)NC(c3cccc(OC)c3)C3(C)CC3)ccc2C(F)(F)F)nn1,BHGNZIMWXNHILZ-UHFFFAOYSA-N
rxn:3:40071:31762:134600,COc1ccccc1C(F)(F)C(C)NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,DRVBSUCSDSIQAL-UHFFFAOYSA-N
rxn:3:60338:37866:112550,CC1(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4ccc(F)nc4F)nn3)c2)CCCc2ccccc21,CMUKEVZZJYFAAS-UHFFFAOYSA-N
rxn:3:50439:39087:81590,Cc1ccc(C(NC(=O)c2cc(C3C(Cn4cc(C5CC5)nn4)C3(F)F)ccn2)C2(C)CC2)cc1,SOLRYIAISKRGTK-UHFFFAOYSA-N
rxn:3:59446:39496:108769,CCC(C)C(C)(CC1CCCC1)NC(=O)[C@H]1C[C@@H](n2cc(C3CC4CC4C3)nn2)C1,RXHMNTHFPAAFSZ-NNBNTCKKSA-N
rxn:3:60338:12104:84027,CCc1cn(-c2cc(C(=O)NC3CC(C)(C)C3OCc3ccccc3)ccc2C(F)(F)F)nn1,FMLHYROYLAJIPX-UHFFFAOYSA-N
rxn:3:60338:32083:126365,C=C1CC(c2cn(-c3cc(C(=O)NC(c4c(C)cc(C)cc4C)C4(C)CC4)ccc3C(F)(F)F)nn2)C1,ZOGOMDUCEHUAAN-UHFFFAOYSA-N
rxn:3:40302:12191:86332,CC1(C)CC1(Cc1ccccc1)NC(=O)c1cccc(C=CCn2cc([C@H]3CCC[C@H]3F)nn2)c1,QOVVLKBWJCALAI-FEFWDCFMSA-N
rxn:3:50803:3846:137251,CC(NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1)C1COc2ccccc21,NFXJWUCENNOCKB-UHFFFAOYSA-N
rxn:3:50803:39087:136261,O=C(NCC1CCCc2ccccc2C1)c1ccc(-n2cc(C3CC3)nn2)cc1,MRQCIWJFRDTIHH-UHFFFAOYSA-N
rxn:3:40071:2946:83957,CCC(Cc1cccc2ccoc12)NC(=O)c1cccc(-n2cc(-c3cncn3CC)nn2)c1,NWQSLNHHFRAYDB-UHFFFAOYSA-N
rxn:3:50803:8781:105224,C=CCc1cn(-c2ccc(C(=O)NC3CC3(C)Cc3ccc(OC)cc3)cc2)nn1,QJZPMNGUSHLAPC-UHFFFAOYSA-N
rxn:3:40071:31762:75760,COCC(NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1)C12CC(C1)C2,YRJLMEGXMANIRE-UHFFFAOYSA-N
rxn:3:60582:24046:105047,C=CC[C@H](C(=O)NC1(C2CC2C)CC1)n1cc(-c2nccc3cc(F)ccc23)nn1,XUSQFUFVBRRZPL-FPMRRHDISA-N
rxn:3:59823:6155:123418,CC(NC(=O)c1ccc(-n2cc(-c3nnn(C)n3)nn2)c(C(F)(F)F)c1)c1ccccc1OC(C)C(C)(C)C,SIHTZZLUIONCPA-UHFFFAOYSA-N
rxn:3:60338:710:147432,CCC(C)Cc1cn(-c2cc(C(=O)NC(c3ccoc3)c3ccc4c(c3)OCCO4)ccc2C(F)(F)F)nn1,TWYXADIEPMBZGX-UHFFFAOYSA-N
rxn:3:60638:6549:96342,Cc1cc(-n2cc(CC(C)(C)C#N)nn2)ccc1C(=O)NC(CC(C)C)C1CC1c1ccccc1,LTILKVYESOTZGF-UHFFFAOYSA-N
rxn:3:59820:3122:78557,CCC(C)[C@H](NC(=O)c1cc(-n2cc(C3(C(F)F)CC3)nn2)cc(C(F)(F)F)c1)c1c(C)cc(C)cc1C,BQPDUPHHMDAECW-ODOSRFNGSA-N
rxn:3:49508:12104:142096,CCc1cn(-c2cccc(C#CC(=O)NC(C)C3CCc4ccccc4C3)c2)nn1,NMTQZSKRUCQKJK-UHFFFAOYSA-N
rxn:3:50803:6155:98985,CCC(C)(CNC(=O)c1ccc(-n2cc(-c3nnn(C)n3)nn2)cc1)Cc1cccc(C)c1,SZHZYRRJVNOGCB-UHFFFAOYSA-N
rxn:3:50803:808:95834,Cc1ccccc1CC(NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C1CCOCC1,ZOBRDFBYISXWJM-UHFFFAOYSA-N
rxn:3:50803:31790:66907,Cc1ccccc1CC1(CNC(=O)c2ccc(-n3cc(-c4cccn5cnnc45)nn3)cc2)CC1,DSICCBZSZFODLN-UHFFFAOYSA-N
rxn:3:59820:808:85539,CCC1(C(C)NC(=O)c2cc(-n3cc(CCCF)nn3)cc(C(F)(F)F)c2)CC1,QYYMGKMXXUEPGY-UHFFFAOYSA-N
rxn:3:60338:12104:90621,CCc1cn(-c2cc(C(=O)N[C@@H]3CC(C)(C)[C@@H]3OCc3ccccc3)ccc2C(F)(F)F)nn1,FMLHYROYLAJIPX-IFMALSPDSA-N
rxn:3:60338:32083:76669,C=C1CC(c2cn(-c3cc(C(=O)NC4CCCC4CCc4ccco4)ccc3C(F)(F)F)nn2)C1,AHZLESHWNNIMBX-UHFFFAOYSA-N
rxn:1:53029:32306,Clc1cc(I)n(Cc2cn(C3CC4CCC(C3)N4)nn2)n1,HJQVJMAPVHEUOF-UHFFFAOYSA-N
rxn:1:43041:17495,O=C(O)c1ncc(C#CCn2cc(Cn3nc(I)cc3C3CCCC3)nn2)cc1Cl,XAZHKTJPPVJSOQ-UHFFFAOYSA-N
rxn:1:42234:18240,Clc1ncc(C#CCn2cc(Cn3ncc(C4CC4)c3I)nn2)c(Cl)n1,MKYCIFBRWUDEBE-UHFFFAOYSA-N
rxn:1:59931:14804,CC(Cc1cn(-c2ccc(Br)c(Cl)c2Cl)nn1)O[Si](C)(C)C(C)(C)C,GJMFQULXEGJHJS-UHFFFAOYSA-N
rxn:1:59856:6442,C[C@@H]1CNC[C@H]1n1cc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)nn1,VZKXBHAKMVMTDO-IUODEOHRSA-N
rxn:1:53755:22260,CC(C)c1cnoc1-c1cn(CCC2C(c3cc(N)ccc3Cl)C2(F)F)nn1,GWBRJXHQKIPCSO-UHFFFAOYSA-N
rxn:1:41677:5161,Cc1ccc(C(C)Cc2cn(CC=Cc3cc(Br)cc(Br)c3O)nn2)c(F)c1,WNIHTISJZPHBJC-UHFFFAOYSA-N
rxn:1:43650:5190,CCCC(Cc1cn(CC#Cc2ccc(Br)cc2Cl)nn1)c1cc(Cl)ccc1Cl,OHSXHBLIGNMRRH-UHFFFAOYSA-N
rxn:1:55804:5190,CCCC(Cc1cn(Cc2ccc(C)c(C)c2)nn1)c1cc(Cl)ccc1Cl,ITOGVIJHGZHYRQ-UHFFFAOYSA-N
rxn:1:54567:1674,COc1cc(C2C(CCn3cc(-c4ccc(I)o4)nn3)C2(F)F)c(Cl)cc1N,UZAPRGCJIIULKH-UHFFFAOYSA-N
rxn:1:59968:22799,CC(C)Cc1cc(I)n(-c2cncc(-c3cn(C4=C(Br)C(=O)OC4)nn3)c2)n1,YZBLFHWLKGLKOA-UHFFFAOYSA-N
rxn:1:41929:2150,NC(Cc1cn(-c2cccc(Cl)c2Br)nn1)C(=O)C1CCC1,ZNRUWAQVGNEPMJ-UHFFFAOYSA-N
rxn:1:62688:706,CC1=C(Cc2cn(-c3cc(I)cc(I)c3I)nn2)C(=O)C[C@@H]1O,HIJXRMILSOUIMF-ZDUSSCGKSA-N
rxn:1:58897:15036,COc1cc(-c2cn(CCCCc3cccc(Br)c3F)nn2)ccc1-n1[nH]c(=O)cc1I,GIKWIGMIFCUHJI-UHFFFAOYSA-N
rxn:1:60111:26773,O=C1CC(c2cn(I)nn2)CN1c1ccc(Br)cc1OC(F)F,LFVKAPKSQFIIQN-UHFFFAOYSA-N
rxn:1:43373:19096,CCCC(c1cnn[nH]1)n1cc(-c2ccnn2Cc2cc(F)ccc2I)nn1,MFUXEHNUHBCQLN-UHFFFAOYSA-N
rxn:1:42304:31330,O=c1[nH]nc(Cl)cc1-c1cn(CC#Cc2c(Cl)cncc2Cl)nn1,NAEBFDQMLNCWEZ-UHFFFAOYSA-N
rxn:1:45437:28672,Cc1cc(C)[n+](Cc2cn(-c3cc4cc(Cl)c(O)c(Cl)c4oc3=O)nn2)c2cc(O)ccc12,YTIQZNXBGQCYBM-UHFFFAOYSA-O
rxn:1:42845:347,Nc1ncnc2[nH]nc(C#CCn3cc(Cc4cccc(I)c4)nn3)c12,OTSKYPDXRZXCBB-UHFFFAOYSA-N
rxn:1:60057:5798,CC(C)(OCc1cccc(I)c1)c1cn(Cc2c(F)cncc2Cl)nn1,CLGVNLAOERCVKH-UHFFFAOYSA-N
rxn:1:42074:27423,Cc1cccc(C#CCn2cc(C3CC(=O)N(c4nc(Cl)nc(Cl)n4)C3)nn2)c1Cl,ICDDESZDYHGARN-UHFFFAOYSA-N
rxn:1:59986:22685,Cc1nn(-c2cncc(-c3cn(-c4c(Br)cc(Cl)cc4Br)nn3)c2)c(O)c1I,AGDDYMRYASRXHN-UHFFFAOYSA-N
rxn:1:56565:8693,C[Si](C)(CCCI)c1cn(CC2CC2c2cc(Cl)cc(C(=O)O)c2N)nn1,YIVHFSJHABCBFL-UHFFFAOYSA-N
rxn:1:59576:26747,O=C1CC(c2cn(-c3cccc(CCCCCl)c3)nn2)CN1c1ccc(Br)nn1,PMSAJADCFKHQBC-UHFFFAOYSA-N
rxn:1:65686:8693,Cn1cncc1C=CCn1cc([Si](C)(C)CCCI)nn1,JPONNELKJUAPPX-UHFFFAOYSA-N
rxn:1:45259:1570,ON=Cc1cc(I)c(OCc2cn(CCC#Cc3nc(Cl)ccc3O)nn2)c(I)c1,YAWFGCIQDMNOEV-UHFFFAOYSA-N
rxn:1:52714:14232,Cc1c(I)cccc1-c1cn(CCC2CC2c2cc(C(=O)O)ccc2F)nn1,YKEWDKRJEIAXPG-UHFFFAOYSA-N
rxn:1:45437:8693,C[Si](C)(CCCI)c1cn(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)nn1,XJVVXWYGPQRQPW-UHFFFAOYSA-N
rxn:1:59596:31526,CC1(C)OB(C(F)=C2COCC2n2cc(-c3cc(I)cc(I)c3)nn2)OC1(C)C,DTRJQVWESSZMFE-UHFFFAOYSA-N
rxn:1:60612:24238,Brc1ccc(I)c(-c2cn(Cc3c[nH]nc3C3CC3)nn2)c1,ARUULMZEJCQAKI-UHFFFAOYSA-N
rxn:1:64725:153,CC1(C)C(=O)Nc2ccc(-c3cn(CC4CC(=O)N(c5ccc(I)c(F)n5)C4)nn3)cc21,GGCSTWYSBJRHBH-UHFFFAOYSA-N
rxn:1:49163:18603,Cc1nn(Cc2cn(-c3cc(CCl)cnc3Cl)nn2)cc1I,SQDXHXKSFUYFHL-UHFFFAOYSA-N
rxn:1:60108:1549,CC(Oc1ncc(I)cc1C(F)(F)F)c1cn(P(N)Cl)nn1,RTNNBFMMESCICG-UHFFFAOYSA-N
rxn:1:53723:39921,Nc1cccc(C2C(CCn3cc(-c4ccc(I)nn4)nn3)C2(F)F)c1N,FLMKHOJLIQLCOR-UHFFFAOYSA-N
rxn:1:48210:29060,CC1(C)OB(C(F)=CC2(c3cn(CC(O)C(O)c4cc(Cl)nc(Cl)c4)nn3)CC2)OC1(C)C,NVUXXRKXEHNTIY-UHFFFAOYSA-N
rxn:3:50803:3846:73618,O=C(NCC1(Cc2ccc3c(c2)CCCO3)CCC1)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,JXNBEXVFUZBGLS-UHFFFAOYSA-N
rxn:3:60580:38256:92380,C=CC[C@@H](C(=O)NC1(CCC)Cc2ccccc21)n1cc(-c2ccc(F)c(F)c2)nn1,QZKAMRHYMSCISW-OWJIYDKWSA-N
rxn:3:60338:23193:145791,O=C(Nc1c2c(cc3ccccc13)CCCC2)c1ccc(C(F)(F)F)c(-n2cc(CC3(C(F)F)CCC3)nn2)c1,QOMWVRHBUKVKLU-UHFFFAOYSA-N
rxn:3:60338:39693:142242,CCCC(C)(CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(-c3ncccn3)nn2)c1)C1CCCC1,NVGOTRYTKOLPFT-UHFFFAOYSA-N
rxn:3:50803:18889:142033,CCC(c1ccccc1C)n1nccc1-c1cn(-c2ccc(C(=O)NOC)cc2)nn1,UEBMJIPJQAXJQS-UHFFFAOYSA-N
rxn:3:50708:30489:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4cnn(C)c4C4CC4)nn3)C2(F)F)c(C)c1,PQADBWFQIMCMTF-UHFFFAOYSA-N
rxn:3:59820:2758:117078,Cc1ccc(C(NC(=O)c2cc(-n3cc(CC(F)F)nn3)cc(C(F)(F)F)c2)C2(C)CCCO2)o1,VGHKRPILMBUCJA-UHFFFAOYSA-N
rxn:3:59820:23188:142033,CONC(=O)c1cc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)cc(C(F)(F)F)c1,NVTDTCLZMCGZCM-UHFFFAOYSA-N
rxn:3:40560:2758:131980,Cc1ccccc1C1(CNC(=O)c2ccc(C=CCn3cc(CC(F)F)nn3)nc2)CC1,CNRGOJGFGCMNLK-UHFFFAOYSA-N
rxn:3:49156:9305:140606,COCC(C(=O)Nc1ccc(OC(C)c2ccccc2)cc1)n1cc(-c2cc(F)ccc2F)nn1,MWRGWWJOHPSGDG-UHFFFAOYSA-N
rxn:3:60338:3205:123987,COc1ccc2c(c1)OCC2CNC(=O)c1ccc(C(F)(F)F)c(-n2cc(CC3CC(F)(F)C3)nn2)c1,HBSGOWVCJDYMCQ-UHFFFAOYSA-N
rxn:3:43231:12104:166472,CCc1cn(CC#Cc2cc(OC)cc(C(=O)Nc3ccc4oc(=O)cc(C)c4c3)c2)nn1,JWNCPBLPXCEYCZ-UHFFFAOYSA-N
rxn:3:60638:6155:72858,COc1ccc2oc(CNC(=O)c3ccc(-n4cc(-c5nnn(C)n5)nn4)cc3C)cc2c1,XAWWRQZWLNFQDH-UHFFFAOYSA-N
rxn:3:50803:3846:127662,Cc1ccccc1OC[C@@H]1C[C@H]1NC(=O)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,YVSOMXXFZAAMCE-GTECDBCCSA-N
rxn:3:60338:29586:86575,CC=C(C)c1cn(-c2cc(C(=O)NC(c3ccc4c(c3)CCO4)C(C)(C)CC)ccc2C(F)(F)F)nn1,YAGMFDDFKRWSGV-UHFFFAOYSA-N
rxn:3:50803:18721:124724,Cc1ccnc(-c2cn(-c3ccc(C(=O)NC(C)C(C)c4ccccc4)cc3)nn2)c1C1CC1,AZORSKFYTVTMMP-UHFFFAOYSA-N
rxn:3:62284:39496:159085,CC(C)C[C@@H](C(=O)NC(c1ccccc1)c1ccc2c(c1)CCCO2)n1cc(C2CC3CC3C2)nn1,BMLYKKHSLDFKTK-GADZNUIXSA-N
rxn:3:52750:31762:133465,Cc1cccc(C(C)C(C)NC(=O)c2cc(C)ccc2C2CC2CCn2cc(-c3cncn3C(C)C)nn2)c1,MCTZHVSZRPJHNQ-UHFFFAOYSA-N
rxn:3:40071:31762:109750,Cc1cccc2c1OC(C)C2NC(=O)c1cccc(-n2cc(-c3cncn3C(C)C)nn2)c1,YBORZWXESFPJDV-UHFFFAOYSA-N
rxn:3:60338:32416:131023,CCCc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)c(-n3cc(C4CC(C)(C#N)C4)nn3)c1)C(C)O2,WCOTWCJZRWNLGG-UHFFFAOYSA-N
rxn:3:59823:6155:91378,Cc1ccc(C(C)C)cc1C1(CNC(=O)c2ccc(-n3cc(-c4nnn(C)n4)nn3)c(C(F)(F)F)c2)CC1C,RRJJUKLOAHQHNF-UHFFFAOYSA-N
rxn:3:49156:4287:112106,COCC(C(=O)NC1(CCc2ccccc2)CC1)n1cc(-c2cc(F)cc(F)c2F)nn1,CKSOPEQVGWLSMM-UHFFFAOYSA-N
rxn:3:62466:32416:86795,CC1(C#N)CC(c2cn(C3CCC(C(=O)NC(C)(Cc4ccccc4)C4CC4)C4CCC43)nn2)C1,XYBQPKJFHTTXAF-UHFFFAOYSA-N
rxn:3:40791:2537:142033,CONC(=O)c1ccc(C=CCn2cc(-c3ccccc3C(C)C)nn2)c(C)c1,ZZUNWBGQPWFUDD-UHFFFAOYSA-N
rxn:3:40071:31762:101319,Cc1cc(C(C)CNC(=O)c2cccc(-n3cc(-c4cncn4C(C)C)nn3)c2)c(C)o1,ODMKNYLNPMGOLD-UHFFFAOYSA-N
rxn:3:60638:8781:78805,C=CCc1cn(-c2ccc(C(=O)NCC3(C)Cc4ccccc4C3)c(C)c2)nn1,UJGWFGXOAOLYSZ-UHFFFAOYSA-N
rxn:3:50803:11968:98471,COc1ccc2c(c1C)CCC[C@@H]2NC(=O)c1ccc(-n2cc(CC3CC3)nn2)cc1,NIKIHBKWUMXCSL-QHCPKHFHSA-N
rxn:3:60638:3846:91573,Cc1cc(-n2cc(C3CC(F)C3)nn2)ccc1C(=O)Nc1cccc(-c2ccccc2C)c1C,BUFUEHVUAHNINF-UHFFFAOYSA-N
rxn:3:59820:11968:118899,Cc1ccc2c(c1)C(NC(=O)c1cc(-n3cc(CC4CC4)nn3)cc(C(F)(F)F)c1)C(F)CC2,GGKFJVXURCZHLO-UHFFFAOYSA-N
rxn:3:40071:31762:78901,CC(C)n1cncc1-c1cn(-c2cccc(C(=O)N[C@@H]3C[C@H]3c3ccc4ccccc4c3)c2)nn1,RNTREMWEKDXIAG-LOSJGSFVSA-N
rxn:3:50803:2641:116307,CC(C)(C)C(Cc1ccccc1)NC(=O)c1ccc(-n2cc(-c3cc(F)ccn3)nn2)cc1,SLWCHQBNSCMZOR-UHFFFAOYSA-N
rxn:3:49156:38261:73472,COCC(C(=O)NCC1(c2ccccc2)CC1C)n1cc(-c2ccc(F)cc2)nn1,LXUZKERUVZMCIB-UHFFFAOYSA-N
rxn:3:50803:1255:81890,COc1ccc(C2CC2CCNC(=O)c2ccc(-n3cc(-c4c(F)c(F)cc(F)c4F)nn3)cc2)cc1,JJADWKWWPWFCSK-UHFFFAOYSA-N
rxn:3:49156:38892:140095,COCC(C(=O)NOC1CC2CCC1C2)n1cc(-c2ccc(F)cc2F)nn1,JTFUGFYOCUYVNW-UHFFFAOYSA-N
rxn:3:50803:3846:75705,O=C(NCC1C2Cc3ccccc3C12)c1ccc(-n2cc(C3CC(F)C3)nn2)cc1,AADFNFDHPZGJSY-UHFFFAOYSA-N
rxn:3:60582:38256:77317,C=CC[C@H](C(=O)NC1CC2(CCC2)C1OC)n1cc(-c2ccc(F)c(F)c2)nn1,FDIXGDOSBVGKCO-CUYAVPTFSA-N
rxn:3:59820:12104:89161,CCc1cn(-c2cc(C(=O)NCC(F)(F)C3(OC)CCOCC3)cc(C(F)(F)F)c2)nn1,SKNUNIIWXNBCNM-UHFFFAOYSA-N
rxn:3:42926:23186:112949,CC(Cc1cccc2ccoc12)NC(=O)c1ccc(-c2ccc(-n3cc([C@H]4C[C@H]4C#N)nn3)cc2)o1,OBPJDTYOCJIZJA-ZONZVIQZSA-N
rxn:3:50803:31795:96235,CC(C)(CCNC(=O)c1ccc(-n2cc(-c3cc(F)cnc3C#N)nn2)cc1)c1ccccc1,FOGDIQXUXQSPFD-UHFFFAOYSA-N
rxn:3:62154:2877:69105,C=Cc1ccc(-c2cn([C@@H](C)C(=O)NCC3(CC4CC4)CC3)nn2)cc1,JCPKCIRZEBKTCI-HNNXBMFYSA-N
rxn:3:50803:39087:137339,C[C@H](NC(=O)c1ccc(-n2cc(C3CC3)nn2)cc1)c1cccc(Oc2ccccc2)c1,VDCPWGFIDYGYST-SFHVURJKSA-N
rxn:3:50803:2758:100452,Cc1ccc(OCC(C)NC(=O)c2ccc(-n3cc(CC(F)F)nn3)cc2)cc1C,YUXPNTUJEIEXEL-UHFFFAOYSA-N
rxn:5:194934:227155:228368,C#Cc1nc(-c2cccc([N+](=O)[O-])c2C)ccc1-c1cc(C)c2cnn(C)c2c1,YSQVYLGSQWVEKN-UHFFFAOYSA-N
rxn:5:181737:223318:223456,Cc1cc2c(-c3ccc(-c4cccc(-c5ccc(=O)[nH]n5)c4)cc3)ccnc2[nH]1,VHHZZDLGWQVEAV-UHFFFAOYSA-N
rxn:5:197429:225515:223456,CC(=O)c1c[nH]c2c(-c3cccc4c3OCC(C)(C)CO4)ccc(-c3ccc(=O)[nH]n3)c12,QGGSGDIPFJLJQF-UHFFFAOYSA-N
rxn:5:180148:223456:226935,COc1ccccc1-c1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc2cncc(C)c2c1,ARDSOVLXSVFHOF-UHFFFAOYSA-N
rxn:5:195525:227988:223250,CCc1cc(-c2ccc3c(c2)NC(=O)CO3)ncc1-c1cccc(C2CC2)c1F,YGQNZDBIXNUQIT-UHFFFAOYSA-N
rxn:5:178267:223259:223456,CC(=O)Nc1cc(C)c(-c2cc(C)c(OCc3cccc(-c4ccc(=O)[nH]n4)c3)c(C)c2)cn1,JDZYRWRQXPPWMX-UHFFFAOYSA-N
rxn:5:182817:223456:227916,O=c1ccc(-c2cccc3cc(-c4ccc(OC5CC5)cc4)ccc23)n[nH]1,VSMGZXAGRHBUFQ-UHFFFAOYSA-N
rxn:5:182641:225579:223456,N#Cc1cc(-n2cccc2)ccc1-c1coc2cc(-c3ccc(=O)[nH]n3)ccc12,RCTVNMCQGVCKMY-UHFFFAOYSA-N
rxn:5:179537:226588:223456,CCOc1cc(C)c(-c2cc(OC3CCC3)ncc2F)cc1-c1ccc(=O)[nH]n1,PYWXLBVQDNKXPW-UHFFFAOYSA-N
rxn:5:198913:226200:223456,Cc1cc2c(-c3ccc4c(c3)ncn4C(C)C)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,HUKZBKGSHAKIGT-UHFFFAOYSA-N
rxn:5:198527:223456:228765,CCc1cc(F)c(-c2c[nH]c3cc(-c4ccc(=O)[nH]n4)ccc23)cn1,ZRBZXLAGSYGFTP-UHFFFAOYSA-N
rxn:5:194934:227947:228132,C#Cc1nc(-c2cccc(CC#N)c2F)ccc1-c1c(C)cc(C#N)cc1C,NNSNUUHCVFKXAO-UHFFFAOYSA-N
rxn:5:194936:226326:228020,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)cc1-c1c(F)cccc1C1CC1,MZDIOMVGMYQJDW-UHFFFAOYSA-N
rxn:5:182896:226326:227914,CC(C)Oc1ccccc1-c1ccc(-c2cccc(C3(C#N)CC3)c2F)c2c1CCC2,STECJJRCCZLNLC-UHFFFAOYSA-N
rxn:5:197842:223456:226391,Cc1nccn1-c1ccc(-c2nc3cc(-c4ccc(=O)[nH]n4)ccc3cc2-c2ccccc2)cc1,RAMVECHROLKKNT-UHFFFAOYSA-N
rxn:5:192951:223456:227034,COc1cc(-c2ccnc(-c3c(C#N)cccc3C3CC3)c2)cc(-c2ccc(=O)[nH]n2)c1,UFVLDVUUPSYWIQ-UHFFFAOYSA-N
rxn:5:176756:228714:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cnc(C#N)cc1C,NVQNXMHNKVGTIF-UHFFFAOYSA-N
rxn:5:197565:226601:223456,CCc1cc2cc(-c3c(OC(C)C)ccc(F)c3F)ccc2nc1-c1ccc(=O)[nH]n1,BEBTVAUABLZQJZ-UHFFFAOYSA-N
rxn:5:199098:223210:223456,COc1cccc2[nH]c(-c3ccc4c(-c5ccc(=O)[nH]n5)ccnc4c3C)cc12,CMQRWTLMAXTSIM-UHFFFAOYSA-N
rxn:5:191946:223456:227826,CC(=O)c1cc([N+](=O)[O-])c(-c2ccc(=O)[nH]n2)cc1-c1cccc(C(C)(C)C)c1,HGJWUFPGGMXUKE-UHFFFAOYSA-N
rxn:5:194945:226937:223456,Cc1nccc2c(-c3ccc(-c4ccc(=O)[nH]n4)cc3C#N)cccc12,JWTFRYZJQIOFJD-UHFFFAOYSA-N
rxn:5:194946:227205:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc(-c2cccc3c2OCCCO3)c1C#N,XHUJKAIBQIWVHR-UHFFFAOYSA-N
rxn:5:198663:223456:228292,O=c1ccc(-c2cc3cc(-c4ccnc5c4OCCO5)ccc3cn2)n[nH]1,RNVIAPOGHVFSRJ-UHFFFAOYSA-N
rxn:5:182709:223456:226067,O=C1COc2c1cc(-c1ccc(C3=CCCCC3)cc1)cc2-c1ccc(=O)[nH]n1,HVXSNOLAEQZKJC-UHFFFAOYSA-N
rxn:5:194936:226326:227869,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)cc1-c1ccc2c(c1)CC(C)O2,UWMZFMGVHXFXBC-UHFFFAOYSA-N
rxn:5:198638:223456:227876,Cc1oc2ccccc2c1-c1ccc2ccc(-c3ccc(=O)[nH]n3)cc2n1,RSMXGSJTLXRHNQ-UHFFFAOYSA-N
rxn:5:181580:228980:223369,C#Cc1cccc(-c2cc(-c3cc(F)c4cn[nH]c4c3)ccc2C(C)C)c1,JJRLIDUZDFETHM-UHFFFAOYSA-N
rxn:5:197761:227509:223456,CC(C)Oc1cc(-c2ccc(C(C)C)c3cc(-c4ccc(=O)[nH]n4)ncc23)cnc1F,HXIVDIKDGLTHHH-UHFFFAOYSA-N
rxn:5:183190:226599:223456,CCOc1c(F)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)c(C)c1F,FDQUXGXVPGWFDX-UHFFFAOYSA-N
rxn:5:196188:222990:223456,O=c1ccc(-c2ccc(C3=NOCC3)c(-c3ccc(N4CCC(O)CC4)cc3)c2)n[nH]1,ALHWNKVOJHWEPK-UHFFFAOYSA-N
rxn:5:194934:223149:228207,C#Cc1nc(-c2cc(C3CC3)cnc2F)ccc1-c1cc2[nH]ncc2cc1OCC,ZMHLGBPIUNWLBU-UHFFFAOYSA-N
rxn:5:188408:223456:228330,CCOc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2OC(C)C#N)cnc1F,KIJIIMMPEXIZSQ-UHFFFAOYSA-N
rxn:5:198415:223456:227150,Cc1cc(-c2ncc(-c3ccc(=O)[nH]n3)c3occc23)cc2cnn(C)c12,JWNQMNMMPRNKRX-UHFFFAOYSA-N
rxn:5:196771:223456:225613,Cc1ccccc1-c1cnc(-c2ccc(=O)[nH]n2)cc1-c1ccnc(OC2CCCCC2)c1,SNTXANUKMPFLJP-UHFFFAOYSA-N
rxn:5:198328:227545:223324,CCOc1ccc(F)c(-c2cnc(-c3cc(C)c4cn[nH]c4c3)c(C)c2C)c1F,WCIDWROLGFQBSV-UHFFFAOYSA-N
rxn:5:179537:226134:223361,CCOc1cc(C)c(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1ccc(C(C)=NO)cc1,MMTJXGOTSKLWBH-UHFFFAOYSA-N
rxn:5:195798:226059:223456,CC(C)c1ccc(-c2cnc(-c3ccc(=O)[nH]n3)c(C3CC3)c2)c(C(C)C)c1,AGBYNQGIOCGGGG-UHFFFAOYSA-N
rxn:2:111229:157581,Cc1cn[nH]c1-c1ccc2c(c1)C(Nc1[nH]nc3c1CCCC3(C)C)c1ccccc1-2,PTTDROZHFRQKOV-UHFFFAOYSA-N
rxn:2:79824:81380,CC1(Cn2cccc(NC(c3cn[nH]c3)C(C)(C)C)c2=O)CCC1,POAOHZDNUCYHOS-UHFFFAOYSA-N
rxn:2:107532:173094,COc1c(-c2cccc(C(C)C)c2)cccc1C(C)Nc1cncc2nncn12,CFXSFSIHWASVGJ-UHFFFAOYSA-N
rxn:2:80077:158687,CCc1ccc2c(NC(C)c3ccc(OC)c(-c4cnc5c(c4)ncn5C)c3)cnnc2c1,COYKFWOASSDUOZ-UHFFFAOYSA-N
rxn:2:73189:145796,CCCc1nonc1NC(CCC)n1nc2c3c(cccc31)C(=O)c1ccccc1-2,GBLOELKNFUQSCU-UHFFFAOYSA-N
rxn:2:114206:150065,C=C=Cc1c(OC)ccc2cc(C(C)Nc3nccn4c(C(C)C)nnc34)ccc12,UKDJSALKYLUHRD-UHFFFAOYSA-N
rxn:2:69594:74749,CCC(Nc1ccc(C(C)C)n(C2CC2)c1=O)C1CCN(c2ccc(OC)c(OC)c2)C1,OLNUMLCWMYEIGI-UHFFFAOYSA-N
rxn:2:95462:169258,Cc1ccc(C(C)Nc2cnnc3[nH]nnc23)cc1-c1cccc2c1CCC2,MRXKKLMAXXKEKL-UHFFFAOYSA-N
rxn:2:107532:171491,COc1c(-c2cccc3c2CCC3)cccc1C(C)Nc1cncc2nncn12,ZXQYSRSOGRKWCE-UHFFFAOYSA-N
rxn:2:136355:100175,CC(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1cccc(C(C)(C)C)c1,TWMOFPCUHONZTJ-UHFFFAOYSA-N
rxn:2:107532:172098,Cc1ccc(C(C)Nc2cncc3nncn23)cc1-c1cnn(CCC(C)C)c1,BXBLYJNBOKSZFQ-UHFFFAOYSA-N
rxn:2:93644:135161,CCC(Nc1cn[nH]n1)c1cc(C)c(C)cc1C,VYUNVWMSEYMMQS-UHFFFAOYSA-N
rxn:2:167596:65889,Cc1ccc(C(C)n2[nH]c(=O)cc2NC(C)c2cccc3cn[nH]c23)cc1C,XFBYEIHUJVARSM-UHFFFAOYSA-N
rxn:2:76605:120493,CCC(C)Cc1nnc2c(NC(CC(C)C)c3c[nH]c4ccccc34)nccn12,PDCYCKIENOOGDM-UHFFFAOYSA-N
rxn:2:122936:143059,Cc1ccccc1-c1ccc2c(c1)C(Nc1[nH]nc(C3CC4CCC3C4)c1C)CO2,QZNJFKXMQMDGDE-UHFFFAOYSA-N
rxn:2:113387:144538,CCn1nccc1-c1cccc2c1CCC2Nc1cccc2c(=O)[nH]n(C)c12,JVWHGLMGCWOPCX-UHFFFAOYSA-N
rxn:2:113387:154752,CCC(Nc1cccc2c(=O)[nH]n(C)c12)c1cccc(-c2ccnn2CC(C)C)c1,VWITWAJCHBFVKM-UHFFFAOYSA-N
rxn:2:75319:152138,CCC(Nc1cnnc2cc(C)ccc12)c1ccc(OC)c2ncccc12,AQXVROPXRKKWBU-UHFFFAOYSA-N
rxn:2:107105:138523,CC(C)c1ccccc1C(Nc1cccn2c(C(C)(C)C)nnc12)C(C)C,YLZJMRLGDNKFER-UHFFFAOYSA-N
rxn:2:108599:118558,CCC(CC)c1nnc2c(NC3CC(C)(C)Cc4c3cc(C)n4C(C)(C)C)nccn12,JAQMJUGKPOPSEN-UHFFFAOYSA-N
rxn:2:158417:149207,O=c1[nH]c2cccc(NC3CCc4cc(-c5cccc6[nH]ncc56)ccc4C3)c2[nH]c1=O,UZZARHSTVJDSCH-UHFFFAOYSA-N
rxn:2:143421:145444,COc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(-c3ccc4c(c3)CCO4)cc2)cc1,NIVNIPSORQYOKH-UHFFFAOYSA-N
rxn:2:107532:151927,COc1ccc(C(C)Nc2cncc3nncn23)cc1-c1cccc(OC)c1C,YIOPHGQFASJAES-UHFFFAOYSA-N
rxn:2:162671:169680,Cc1cc(C(C)Nc2cccc3c(=O)[nH][nH]c(=O)c23)ccc1-c1ccccc1OC1CC1,WEBBZWHQYZWVOB-UHFFFAOYSA-N
rxn:2:92233:157459,CCc1c(C(C)C)n[nH]c1NC(C)c1ccc(-c2ccnn2C)cc1C,XTDFZRYQDZTJQX-UHFFFAOYSA-N
rxn:2:126745:142262,Cc1cc(C(C)Nc2cnc3c(c2)CCCO3)ccc1-c1cc(=O)[nH]c2ccccc12,IKUQSTLMJXLHFU-UHFFFAOYSA-N
rxn:2:163724:167679,COc1ccc(-c2nnnn2C2CC2)cc1NC(C)n1cc(-c2ccc3c(c2)CCC(=O)C3)cn1,GXNJVHLXFZMEMR-UHFFFAOYSA-N
rxn:2:136355:111140,CC(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1ccccc1[Si](C)(C)C,DFDVQUKYHHUFGO-UHFFFAOYSA-N
rxn:2:69594:144417,COc1cc(-c2ccc(C(C)Nc3ccc(C(C)C)n(C4CC4)c3=O)c(OC)c2)ccn1,KXDYYUNNTWNYGK-UHFFFAOYSA-N
rxn:2:156874:100411,C=C=CC(Nc1cc(-c2nnnn2CC)ccc1OCC)c1cccc(C)c1,WEVMMEVYMNMNTN-UHFFFAOYSA-N
rxn:2:122810:112249,CCc1cc(CC)c(C(CC)Nc2ccnc3nc(C)ccc23)c(CC)c1,TWYFEMCYCJAAIT-UHFFFAOYSA-N
rxn:2:68063:173241,CCn1c(NC(C)c2cccc(C(F)(F)c3nc4ccccc4o3)c2)n[nH]c1=O,RFXBPIKDNSDRIX-UHFFFAOYSA-N
rxn:2:140711:109244,Cc1ccc2nc(NC(c3cn[nH]c3)C(C)C)n(C)c2c1C,WFLSVDLNAHPFBY-UHFFFAOYSA-N
rxn:2:165900:166653,Cc1ccc(-c2nncn2C2CC2)cc1NC1CCc2ccc(-c3ccc[nH]3)cc21,KSVDKHFPHXBBMV-UHFFFAOYSA-N
rxn:2:92434:110962,Cc1ccc2c(c1)CC(C)C2NC(CC(C)C)c1nnn[nH]1,JFDGJNVGXIRILO-UHFFFAOYSA-N
rxn:2:138879:159606,Cc1nc2c(NC(C)c3ccc(-c4ccc(-c5ccc(=O)[nH]n5)cc4)cn3)n[nH]c(=O)n2n1,KHIVBEXKEJVDNF-UHFFFAOYSA-N
rxn:2:139209:172666,CC(C)c1ccccc1-c1ccc(C(Nc2n[nH]c(=O)[nH]2)C2CC2)cc1,NFZJGFZWCRFGFU-UHFFFAOYSA-N
rxn:2:100318:171708,CCc1cccc(-c2cccc(C(C)Nc3cn[nH]c(=O)n3)c2OC)c1,NVKIZJCZYRMPGG-UHFFFAOYSA-N
rxn:2:74989:125045,CCCn1nnnc1-c1ncccc1NC(C)CCc1ccc2ccccc2c1,RQKVEMAQQFJTAC-UHFFFAOYSA-N
rxn:2:73954:135161,CCC(Nc1nccn2c(CC3CC3)nnc12)c1cc(C)c(C)cc1C,JCAXCBCHVANFKY-UHFFFAOYSA-N
rxn:2:167998:122335,COc1cc(C)c(C(C)Nc2c(C)cc(C)cc2C(F)(F)c2nnn[nH]2)cc1OC,RPDSWXWMRCZHSV-UHFFFAOYSA-N
rxn:2:136282:146230,COc1nc(NC(C)c2c[nH]c3ncc(-c4ccc5[nH]ncc5c4C)cc23)nc(OC)n1,ZTOWREVJDHYFJP-UHFFFAOYSA-N
rxn:2:160626:76764,CC(C)c1cncc(C(C)Nc2ccc3c(c2)[nH]c(=O)n3C2CC2)c1C(C)C,NFYHCOMUJVGYQI-UHFFFAOYSA-N
rxn:2:73954:160081,CC(Nc1nccn2c(CC3CC3)nnc12)c1cn(C)c2nccc(C3CC3)c12,JXXJIDRGCCUBTD-UHFFFAOYSA-N
rxn:2:123076:142967,Cc1n[nH]c(=O)c(NC2CCc3cc(-c4cccc5cc[nH]c45)ccc3C2)c1C,RGKSAFLVVYXBBY-UHFFFAOYSA-N
rxn:2:134870:117232,CCc1c(C2CC3CCC2C3)n[nH]c1NC(C)c1ccc(-c2ccoc2)cc1C,XPUHIXVVLWSIFF-UHFFFAOYSA-N
rxn:2:81212:171461,COc1ccc(C(C)Nc2nnn[n-]2)cc1-c1ccnc(OC(C)(C)C)c1,UDYKPHKZOFJPLV-UHFFFAOYSA-N
rxn:2:70047:137975,CCc1c(C(C)C(C)C)n[nH]c1NC(CC(C)(C)C)c1ccccc1OC,LIDIDOUFMDGJSX-UHFFFAOYSA-N
rxn:2:139991:133341,CCCC(NC(CC)c1cc(C)ccc1OCC(C)C)c1nnn[nH]1,AFCFCRIHWAXYMB-UHFFFAOYSA-N
rxn:2:108599:143158,CCC(CC)c1nnc2c(NC(CC(C)(C)C)c3c[nH]c4ccc(OC)cc34)nccn12,JVTCOQWQVDMMAO-UHFFFAOYSA-N
rxn:2:107532:158214,Cc1ccc(C(C)Nc2cncc3nncn23)cc1-c1cccc2[nH]ncc12,WJFANEVUUOYNHK-UHFFFAOYSA-N
rxn:2:139697:160081,COc1cccc2c(NC(C)c3cn(C)c4nccc(C5CC5)c34)cnnc12,NOPXJJHVQNWBHL-UHFFFAOYSA-N
rxn:2:147486:155915,C=C=CC(Nc1cc(-c2ccc(=O)[nH]n2)ccc1C)c1cccc2ccccc12,LLYKSXJCOKQEEJ-UHFFFAOYSA-N
rxn:2:131421:102564,COc1ccc(C(C)C)cc1C(F)(F)CNC(c1cn[nH]c1)C1CC1,NBRNRDMOADMCNI-UHFFFAOYSA-N
rxn:2:168382:168037,COc1ccc(C(F)(F)c2nnn[nH]2)cc1NC1CCCc2ccc(-c3c(C)nn(C)c3C)cc21,STAFZLAXHZJXCN-UHFFFAOYSA-N
rxn:2:153842:161633,CCc1ccccc1-n1ncc2c1CC(C)CC2Nc1ccc(-c2n[nH]c(=O)cc2C)cc1,BXDRTZAARMSNHG-UHFFFAOYSA-N
rxn:2:138615:171162,CCCn1nnnc1NC(C)c1ccc(-c2cc(C)ccc2OCC)c(C)c1,NRRKKVUQKGFXAW-UHFFFAOYSA-N
rxn:2:68063:153022,CCn1c(NC(Cc2cccc(OC)c2)c2c[nH]c3ccc(OC)cc23)n[nH]c1=O,REOWLRFAZGKFSC-UHFFFAOYSA-N
rxn:2:69549:149155,CCc1c(C(C)(C)C)n[nH]c1NC1c2ccccc2-c2ccc(-c3ccnc4ccnn34)cc21,XJAGJHMCEBJQAN-UHFFFAOYSA-N
rxn:2:92434:153510,CC(C)CC(NC1c2cccc(-c3ccco3)c2CC1C)c1nnn[nH]1,AIMUCTWIHRZWTK-UHFFFAOYSA-N
rxn:2:80077:74223,CCOc1c(C)cc(C(CC)Nc2cnnc3cc(CC)ccc23)cc1C,OOXMAUQCPCHIPT-UHFFFAOYSA-N
rxn:2:105851:149514,COc1ccc(-c2ccc3c(c2)CCC(Nc2c(N=O)c(=O)n(C)c(=O)n2C)C3)cc1C,YGPVWNUTOACMBE-UHFFFAOYSA-N
rxn:2:136355:86544,CCCC(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1ccccc1CC,QBOYYVBHFOMBEW-UHFFFAOYSA-N
rxn:2:165900:140797,COc1cccc2c1C(Nc1cc(-c3nncn3C3CC3)ccc1C)CCC2,OFLKYTSMZFYSAU-UHFFFAOYSA-N
rxn:2:113864:151098,Cc1ccc(OCc2ccno2)c(C(C)Nc2ccccc2-c2nnnn2C2CC2)c1,CYNIBXLCAGAKAX-UHFFFAOYSA-N
rxn:2:160626:152598,Cc1cccc2c1ccc1[nH]c(C(C)Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)cc12,HISJQGWEFUORAZ-UHFFFAOYSA-N
rxn:2:92963:169656,Cc1ccc(C(C)Nc2ncncc2C(C)C)cc1-c1cccc(C2CC2)c1,HSVWATUGBVTIOM-UHFFFAOYSA-N
rxn:2:74989:125831,CCCn1nnnc1-c1ncccc1NC1CCc2ccc(OC)cc2C1CC,GKXNNNMNSGQHFZ-UHFFFAOYSA-N
rxn:2:126924:85031,CC(c1cn[nH]c1)n1cc(NC(c2ccccc2C2CC2)C2(C)CC2)cn1,JQGGOELBJVCOIB-UHFFFAOYSA-N
rxn:2:166916:148876,COc1cc2c(cc1-c1ccc3[nH]c(=O)[nH]c3c1)CCC2Nc1c(N=O)c(=O)[nH]c2ncnn12,JOZOUZFWUKDXGT-UHFFFAOYSA-N
rxn:2:90235:171756,CCCC(Nc1nnnn1C1CC1)c1ccc(-c2cc(C)c(C)c(C)c2)cc1,HWYIEIVSCUTHBC-UHFFFAOYSA-N
rxn:2:130925:157581,Cc1cn[nH]c1-c1ccc2c(c1)C(Nc1c(C)ccn3c(C(C)C)nnc13)c1ccccc1-2,FTIMFIBYJVFMAQ-UHFFFAOYSA-N
rxn:2:165196:118558,Cc1cc2c(n1C(C)(C)C)CC(C)(C)CC2Nc1ccc2c(c1)-n1nnnc1C(C)(C)O2,KBWAJCFYZOWOMM-UHFFFAOYSA-N
rxn:2:73951:147418,Cc1cc2nccnc2cc1-c1ccccc1C(C)Nc1cn[nH]c(=O)c1,LDSGGLMOHWDXKU-UHFFFAOYSA-N
rxn:2:100318:98737,COc1c(C)cc(C(Nc2cn[nH]c(=O)n2)C(C)C)cc1C,OKKAKQWAPMZZAJ-UHFFFAOYSA-N
rxn:2:104429:161882,COc1ccc2cc(C(C)Nc3cc(=O)nc(C4CC4)[nH]3)ccc2c1-c1ccnn1C,DIENRICCEXNXKD-UHFFFAOYSA-N
rxn:2:147486:148157,CCc1cc2ncc(C(C)Nc3cc(-c4ccc(=O)[nH]n4)ccc3C)cc2nc1OC,JEWUSXCYVHVFBR-UHFFFAOYSA-N
rxn:2:139209:172518,CCOc1cc(C)c(-c2cc(C)c(C(C)Nc3n[nH]c(=O)[nH]3)c(C)c2)c(C)c1,FHFAYLHXGRZJBQ-UHFFFAOYSA-N
rxn:2:134870:127316,CCc1c(C2CC3CCC2C3)n[nH]c1NC(c1cc(C)ccc1C)C1CC1,KCDSDJVEJBWNCJ-UHFFFAOYSA-N
rxn:2:147486:85884,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(c1ccc2c(c1)N(C(C)C)CCC2)C1CC1,WYOIZFBEJXRJHJ-UHFFFAOYSA-N
rxn:2:163724:143199,COc1ccc(-c2nnnn2C2CC2)cc1NC(c1ccoc1)c1c[nH]c2ccccc12,YPPFRYAPIKIBHC-UHFFFAOYSA-N
rxn:2:160725:81380,CC(C)(C)C(Nc1cc2cccc3c2n(c1=O)CC3)c1cn[nH]c1,GLUMATABHOCOOD-UHFFFAOYSA-N
rxn:2:147486:163286,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1nc(-c2ccc3c(c2)CCCO3)c[nH]1,NYEUUBAQLPNSOX-UHFFFAOYSA-N
rxn:2:72054:168058,COc1ccc2c(c1)CCc1cc(C(C)Nc3nnc(CC(C)C)cc3C)ccc1-2,QKVIKEJFSFBNLW-UHFFFAOYSA-N
rxn:2:79824:66793,CCn1c(C(C)Nc2cccn(CC3(C)CCC3)c2=O)nc2ccccc21,LCCBUAZJANZGGX-UHFFFAOYSA-N
rxn:2:106592:97126,CCc1c(C2CC2C)n[nH]c1NC(CC(C)C)c1cccc(C)c1C,QTHRZWNYVDHKDK-UHFFFAOYSA-N
rxn:2:153842:136155,Cc1cc(=O)[nH]nc1-c1ccc(NC(C)c2ccn(CC(C)C)n2)cc1,JLIKCHIXIHPRFV-UHFFFAOYSA-N
rxn:2:148948:114252,CCCc1ccnc(-n2nc(C)c(CC)c2NC(CC)c2cn[nH]c2)c1,FPBINBQHTOHFQK-UHFFFAOYSA-N
rxn:2:94771:169656,Cc1ccc(C(C)Nn2cnnc2)cc1-c1cccc(C2CC2)c1,KCLCIAYWVMHBDQ-UHFFFAOYSA-N
rxn:2:81011:75223,Cc1ccc(C(C)C)cc1C1CCC(Nc2ccccc2Cc2nnn[nH]2)CC1,RVEXPRBBJBPLCK-UHFFFAOYSA-N
rxn:2:127801:166144,CC(Nc1cc(=O)[nH]n1CC1CCC1)c1ncc(-c2cccc(OC3CC3)c2)cn1,FRZFBMLEAWQXBM-UHFFFAOYSA-N
rxn:2:72234:163916,Cc1cc(-c2ccc(C(C)Nc3n[nH]c4nccnc34)cc2C)c(=O)[nH]n1,AXAVJBKQFYRYRT-UHFFFAOYSA-N
rxn:2:129773:111440,CCC1CC(NC(c2nnn[nH]2)c2cc(C)ccc2C)C1,QGDOJOMGDRQPEL-UHFFFAOYSA-N
rxn:2:76605:96934,CCC(C)Cc1nnc2c(NC(C#C[Si](C)(C)C)C(C)(C)C)nccn12,SQLBAIOODRQHDE-UHFFFAOYSA-N
rxn:2:69594:152669,COc1ccc(-n2c(C)cc3c2CC(C)CC3Nc2ccc(C(C)C)n(C3CC3)c2=O)cc1OC,SRBCHUCWZUZCCX-UHFFFAOYSA-N
rxn:2:165196:157036,CC1(C)Oc2ccc(NC3CCCc4c3[nH]c3ccc(-c5ccco5)cc43)cc2-n2nnnc21,GTEJXZCUALGUAK-UHFFFAOYSA-N
rxn:2:122351:80572,CC(C)Cc1ccc2c(c1)CCCCC2Nc1c[nH]nn1,LKLTUHRLBPXOGI-UHFFFAOYSA-N
rxn:2:153756:163916,Cc1cc(-c2ccc(C(C)Nc3cccc4c3ncc(=O)n4C)cc2C)c(=O)[nH]n1,LZPGQEWCMVMMGX-UHFFFAOYSA-N
rxn:2:160626:164842,Cc1ccc(-c2nnc(C(Nc3ccc4c(c3)[nH]c(=O)n4C3CC3)C3CC3)o2)c(C)c1,BENZTFMEUQQHFA-UHFFFAOYSA-N
rxn:2:157430:171364,COc1ccccc1-c1ccc(C2CCC(Nc3c(N=O)c(=O)[nH]c(=O)n3Cc3ccco3)CC2)cc1,FKFHGVSGILCNEA-UHFFFAOYSA-N
rxn:2:107035:161575,Cc1cc(NC(C)c2ccc3cccc4c3c2CC4)c2nnc(CC(C)C)n2c1,ISFNMVYTQOSCIO-UHFFFAOYSA-N
rxn:2:139209:171202,CC(Nc1n[nH]c(=O)[nH]1)c1ccc(C(F)(F)c2nc3ccccc3o2)cc1,LDWOWMIOFPXGJV-UHFFFAOYSA-N
rxn:2:138615:171474,CCCn1nnnc1NC(C)c1ccc(-c2cnn(CCC(C)C)c2)c(C)c1,SVCJBKWEZNDGEY-UHFFFAOYSA-N
rxn:2:134278:112249,CCc1cc(CC)c(C(CC)Nc2cc(C)c3nnnn3n2)c(CC)c1,PHDBWFSAGMIJIE-UHFFFAOYSA-N
rxn:2:147486:145270,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(C)c1cnc2cc([Si](C)(C)C)oc2c1,ROZJKMBNCHHHDU-UHFFFAOYSA-N
rxn:2:142433:75223,COc1ccc(C(F)(F)c2nnn[nH]2)c(NC2CCC(c3cc(C(C)C)ccc3C)CC2)c1,ZJEBUNROKWIVJN-UHFFFAOYSA-N
rxn:2:146293:81380,CC(C)(C)C(Nc1ccc(OC2CCCc3ccccc32)cc1)c1cn[nH]c1,ZJUZYVLQXISVLG-UHFFFAOYSA-N
rxn:2:77173:169627,CC(CCc1ccc(-c2cccc3c2CCC3)cc1)N[C@@H](C)Cc1nnn[nH]1,DDHAZUQOGKZLPH-DJNXLDHESA-N
rxn:2:88078:153124,CCc1ccc2nncc(NC(C)c3ccc(-c4ccc5nccn5c4C)c(C)c3)c2c1,LCSUWPZCIMUFEO-UHFFFAOYSA-N
rxn:2:159840:158469,Cc1c(-c2ccc3cn[nH]c3c2)cccc1C(C)Nc1cc(=O)[nH]c(Cc2ccccn2)n1,JFXCCEMVFUILKP-UHFFFAOYSA-N
rxn:2:81212:161725,CCc1c(C(C)Nc2nnn[n-]2)oc2c(C)cccc12,OPZZDTDYAPVIBZ-UHFFFAOYSA-N
rxn:2:74989:145655,CCCn1nnnc1-c1ncccc1NC1CCCc2c1n(C)c1c(CC)cccc21,RZCVBIZCPVWREH-UHFFFAOYSA-N
rxn:2:163140:170521,Cc1nc2[nH]c(=O)c(N=O)c(NC(C)c3ccc(-c4ccc5c(c4)CCC5)cc3)n2n1,ZEYDCMXAQJWGOG-UHFFFAOYSA-N
rxn:2:138615:103551,CCCn1nnnc1NC(CC)c1cccc(O[Si](C)(C)C(C)(C)C)c1,PQIDPDXGBRXARM-UHFFFAOYSA-N
rxn:2:119257:118386,CC(Nc1cccn(CCC2CC2)c1=O)c1ccccc1N(C)C(C)C,REBBYSPKDRLBJZ-UHFFFAOYSA-N
rxn:2:125298:160081,CC(Nc1cccn2c(C3CCC3)nnc12)c1cn(C)c2nccc(C3CC3)c12,PKSFPTIJQZJNJK-UHFFFAOYSA-N
rxn:2:160631:138649,Cc1ccc(C)c(C(Nc2cc(C)cn3c(C(C)(C)C)nnc23)C(C)C)c1,QTOQRCSEQAOMKW-UHFFFAOYSA-N
rxn:4:210458:226658,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1ccc(N2CCCC2)nc1F,MSTZLDQOCHNSRM-UHFFFAOYSA-N
rxn:4:210207:225468,COc1cc(-c2ccc(-c3ccccc3C)nc2)cc2n[nH]c(Cl)c12,ALMJEDNBVRDCCK-UHFFFAOYSA-N
rxn:4:184679:223291,CCN(Cc1ccc(-c2ccc(-c3nn[nH]n3)cc2)c(Cl)c1)CC(F)(F)F,JOVPUYARAUTUOB-UHFFFAOYSA-N
rxn:4:212426:226191,Fc1ccc(C2CCCC2)cc1-c1ccc2oc3c(Cl)ncnc3c2c1,OXOXXYGFMZMBRD-UHFFFAOYSA-N
rxn:4:211349:226181,Clc1ncnc2c(-c3ccc(C4=CCCCC4)nc3)coc12,MMAJQTWITRREII-UHFFFAOYSA-N
rxn:4:202978:228645,Cc1cc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)c(C)cc1Cl,OJBWOJNPQNGBMZ-UHFFFAOYSA-N
rxn:4:201282:223386,CCCOc1ccc(-c2cc(/C=N/O)ccc2Cl)c(C#N)n1,FMAUNDUGSOKJDJ-VXLYETTFSA-N
rxn:4:221032:229151,N#Cc1cnc(-c2nnc3c(Cl)[nH]cnc2-3)cn1,SGCVQEHCHZOEGT-UHFFFAOYSA-N
rxn:4:208058:223386,N#Cc1nccc(Cl)c1-c1cc(/C=N/O)ccc1Cl,ZZXGCZNQNDWLFH-CNHKJKLMSA-N
rxn:4:178768:228755,COc1cncc(-c2ccc(Cl)c(C(=O)C(F)F)c2F)c1C,HVFTWIMAPUJBSX-UHFFFAOYSA-N
rxn:4:203218:228951,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(Cl)c(F)c2F)nc1,AQBYVFQIWQHFKU-UHFFFAOYSA-N
rxn:4:208320:225288,Cc1cc(-c2ccc(OC(C)C)cc2C(F)(F)F)c(Cl)nc1C#N,IBCJCRBGJDTVTC-UHFFFAOYSA-N
rxn:4:178282:226973,Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc2c(c1)C(C)(C)CO2,MTYWLCNWSOXHDZ-UHFFFAOYSA-N
rxn:4:202679:228433,COc1ccc(Cl)c(F)c1-c1cc2ccn([Si](C(C)C)(C(C)C)C(C)C)c2c(Cl)n1,FCGGKRNJHUATLY-UHFFFAOYSA-N
rxn:4:179024:226337,COCc1cc(Cl)cc(-c2cc(C3CC3)cc(C#N)c2Cl)c1F,NQXQZXSARDLTIG-UHFFFAOYSA-N
rxn:4:211693:226545,CCCOc1c(Cl)ccc(-c2cnc3ocnc3c2C)c1F,CFPMHBMNLXZILC-UHFFFAOYSA-N
rxn:4:208453:227584,COc1cc(-c2ncc([N+](=O)[O-])c(C)c2Cl)cc(OC)c1Cl,ZHERDJGUSVZUAP-UHFFFAOYSA-N
rxn:4:212075:228889,CCc1nc(Cl)ncc1-c1cnc2[nH]c(C)cc2c1Cl,PCGWRJKHWRVRMN-UHFFFAOYSA-N
rxn:4:178767:229321,O=C(c1c(-c2ccoc2Cl)ccc(Cl)c1F)C(F)F,ZWWJLVNARUIOLP-UHFFFAOYSA-N
rxn:4:175361:223324,Cc1cc(-c2ccc(COC(C)C)cc2C(F)(F)F)cc2[nH]ncc12,WVURKZKPNCRXFI-UHFFFAOYSA-N
rxn:4:191973:223386,CCCc1ncccc1-c1cc(/C=N/O)ccc1Cl,FXCBAOKUEVDDMX-VCHYOVAHSA-N
rxn:4:212426:227102,CC(C)(C)c1ccc(F)c(-c2ccc3oc4c(Cl)ncnc4c3c2)c1,ACKRVRKJOYDKDL-UHFFFAOYSA-N
rxn:4:212426:224775,FC(F)(F)c1ncc(-c2ccc3oc4c(Cl)ncnc4c3c2)cc1C1CCCC1,NIFVTRYIUBULHW-UHFFFAOYSA-N
rxn:4:178767:226879,O=C(c1c(-c2cnn(-c3ncc(Cl)cn3)c2)ccc(Cl)c1F)C(F)F,YKBSTBYCZLHHMD-UHFFFAOYSA-N
rxn:4:220914:227447,Fc1ccc(C2CC2)c(F)c1-c1ccc(-n2ncc3c(Cl)ncnc32)cc1,HNKUOJMGSLGNEO-UHFFFAOYSA-N
rxn:4:202679:228129,COc1cc(C#N)ccc1-c1cc2ccn([Si](C(C)C)(C(C)C)C(C)C)c2c(Cl)n1,BREQYTSBYRWWIS-UHFFFAOYSA-N
rxn:4:201298:226340,CCC(CC#N)c1cccc(-c2cc(C#N)cc(C3CC3)c2Cl)n1,IMIWSNJPKGCULU-UHFFFAOYSA-N
rxn:4:212059:228889,CCc1nc(Cl)ncc1-c1cnc2[nH]cc(Cl)c2c1C,FBHUDSMBADWMTD-UHFFFAOYSA-N
rxn:4:191338:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2cc(CC#N)ccc2Cl)c1F,DCPWMWXYRTXBME-UHFFFAOYSA-N
rxn:4:202679:227578,COc1cc(OC)c(-c2cc3ccn([Si](C(C)C)(C(C)C)C(C)C)c3c(Cl)n2)cc1Cl,JSVCQJABRPTORE-UHFFFAOYSA-N
rxn:4:212059:228362,Cc1c(-c2cnc(Cl)nc2C2CC2)cnc2[nH]cc(Cl)c12,GNMVALHMQGKXER-UHFFFAOYSA-N
rxn:4:182711:223033,CCCNC(=O)c1ccc(-c2cc3c(cc2Cl)C(=O)CO3)c(Cl)c1,XEIQKIMGFZGVPC-UHFFFAOYSA-N
rxn:1:44511:1548,CC(C)(Oc1ncc(I)cc1C(F)(F)F)c1cn(CC(O)CCl)nn1,RHKIEEDZMQMORL-UHFFFAOYSA-N
rxn:1:65609:31826,Nc1ncc(Cl)c(-c2cn(-c3c(Br)cc(Br)cc3Br)nn2)c1Cl,CHVIDHNXIMNTSB-UHFFFAOYSA-N
rxn:1:59878:19780,Cc1cc(-c2cn(Cc3c(Br)cccc3Br)nn2)n(Cc2cccc(O)c2Br)n1,WKCIZIBXKUNWEE-UHFFFAOYSA-N
rxn:1:62688:17805,CC(=O)c1cc(-c2cn(-c3cc(I)cc(I)c3I)nn2)c2c(c1)C(C)(C)C(=O)N2,QHXLLYKDNLHJTG-UHFFFAOYSA-N
rxn:1:59125:31526,Nc1cccc(CCCCn2cc(-c3cc(I)cc(I)c3)nn2)c1O,DZZZJEYYFJHLRK-UHFFFAOYSA-N
rxn:1:40941:15036,COc1cc(-c2cn(CC3(CC#N)CC3)nn2)ccc1-n1[nH]c(=O)cc1I,SJDXMNRASWQRAG-UHFFFAOYSA-N
rxn:1:45260:18486,CCCc1cn(Cc2cn(CCC#Cc3nc(Br)ccc3O)nn2)nc1I,JITAUJWIUPPXHI-UHFFFAOYSA-N
rxn:1:59509:18603,Cc1nn(Cc2cn(CCCCc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)cc1I,VBASKHKSFZCWLV-UHFFFAOYSA-N
rxn:1:54917:11935,CC(O)C(C)Cc1cn(-c2cccc(C3C(CCBr)C3(F)F)c2)nn1,MLPYBYWEXLHPMF-UHFFFAOYSA-N
rxn:1:62327:19096,CC(CBr)Cn1cc(-c2ccnn2Cc2cc(F)ccc2I)nn1,NJEWDMWTAQLVDJ-UHFFFAOYSA-N
rxn:1:43373:21086,CCCC(c1cnn[nH]1)n1cc(-c2cc(C3CCC3)nn2Cc2ccccc2I)nn1,XKONSYKJMMZXBD-UHFFFAOYSA-N
rxn:1:64596:31836,Cc1cc(C#N)ncc1-c1cn(Cc2ccccc2I)nn1,YUJKZRYSILLAGQ-UHFFFAOYSA-N
rxn:1:49799:22260,CC(C)c1cnoc1-c1cn(CC2C(c3cc(Br)ccc3Br)C2(F)F)nn1,LNQFIANUQFJYRT-UHFFFAOYSA-N
rxn:1:44788:28662,CC(C)(CCBr)c1cn(-c2cc3ccc(OCC(=O)O)cc3oc2=O)nn1,FVMKUHBSCMSFJH-UHFFFAOYSA-N
rxn:1:62649:17329,COc1ccc(-n2nc(-c3cn(-c4cn[nH]c(=O)c4Br)nn3)cc2C2CC2)cc1Cl,JGLVGTSIFNVQCI-UHFFFAOYSA-N
rxn:1:41570:14755,Nc1cnc(OCCc2cn(CC=Cc3nc(Br)ccc3O)nn2)c(Br)c1,FNMZNXSKOUXGOV-UHFFFAOYSA-N
rxn:1:52477:36322,Cc1cc(=O)[nH]cc1-c1cccc(-c2cn(CCC3CC3c3c(F)cc(N)cc3F)nn2)c1,MGFGZJURLFYUQW-UHFFFAOYSA-N
rxn:1:48196:23466,CC(C)(C)c1cc(Cl)c(-c2cn(CC(O)C(O)c3ccc(Br)cc3O)nn2)cn1,JKWIEEVSIXPADF-UHFFFAOYSA-N
rxn:1:65166:17762,Nc1cc(-c2cn(CC3CC(=O)N(c4cc(Cl)cc(Cl)c4O)C3)nn2)cc2c1NC(=O)C2C1CC1,XQZVCJBZDZSYAM-UHFFFAOYSA-N
rxn:1:40229:23629,Cc1cc(O)ncc1C=CCn1cc(C(C)n2cc(I)cn2)nn1,UJPGNQDZODSNCK-UHFFFAOYSA-N
rxn:1:49432:5148,Cc1ccc(O)c(CC(C)c2cn(C3(CI)CCNC3)nn2)c1,JOFQTNAZBBPCKG-UHFFFAOYSA-N
rxn:1:62054:18202,O=C(c1nn[nH]c1Cl)n1cc(-c2ccc(-n3ncc(C4CCC4)c3Cl)cc2)nn1,IDIJZXHYEOKAHY-UHFFFAOYSA-N
rxn:1:59847:173,Nc1ccc(-c2cn([C@@H]3CCCCC[C@H]3I)nn2)c(Cl)c1Cl,LEMNUNHWTPMRIP-ZWNOBZJWSA-N
rxn:1:41677:11949,Cc1cc(C)c(C(O)c2cn(CC=Cc3cc(Br)cc(Br)c3O)nn2)c(C)c1,GNUDWZBSEJOLLC-UHFFFAOYSA-N
rxn:1:43760:1554,O=c1c(Br)cc(Cl)nn1Cc1cn(-c2cccc(C#CCBr)c2)nn1,ZAPMKXPYXIFJKL-UHFFFAOYSA-N
rxn:1:58010:39921,Clc1ccnc2[nH]cc(CCCn3cc(-c4ccc(I)nn4)nn3)c12,GYKNWMJDGOFBQN-UHFFFAOYSA-N
rxn:1:54921:771,COC(=O)CC1C(c2cccc(-n3cc(CCC4(CCI)N=N4)nn3)c2)C1(F)F,KAIAARRGYNSMSK-UHFFFAOYSA-N
rxn:1:56015:39921,Clc1ccnc2[nH]cc(C3CC3Cn3cc(-c4ccc(I)nn4)nn3)c12,DTGCZRWPLMIDKC-UHFFFAOYSA-N
rxn:1:58417:22637,COc1cc(-c2cn(CCCc3cc(F)cc([N+](=O)[O-])c3O)nn2)ccc1-n1ncc(CN)c1I,BKMIGGMAPWBOTJ-UHFFFAOYSA-N
rxn:1:62530:8678,Cc1cc([C@@H](C)n2cc(-c3cnc(C#N)c(C)c3)nn2)ccc1Br,OAAIXNOONKRFOP-CYBMUJFWSA-N
rxn:1:55948:12201,CN1C[C@@H](O)[C@@H](c2cn(CCI)nn2)C1,KTUFCKJMWLHLHP-VXNVDRBHSA-N
rxn:1:62688:5277,CC(=O)Nc1cccc(-c2nnnn2Cc2cn(-c3cc(I)cc(I)c3I)nn2)c1,JPOQPZADYMGTEN-UHFFFAOYSA-N
rxn:1:56572:1549,CC(C#N)Cn1cc(C(C)Oc2ncc(I)cc2C(F)(F)F)nn1,IIHYAFYDAGEHGJ-UHFFFAOYSA-N
rxn:1:43741:32211,CC(C)(OCCCI)c1cn(CC#Cc2c[nH]c3nc(Cl)nc(Cl)c23)nn1,LKALJAWJPXSMAQ-UHFFFAOYSA-N
rxn:1:60111:18238,Clc1c(C2CCC2)cnn1Cc1cn(I)nn1,RQZALUWMHZZJRK-UHFFFAOYSA-N
rxn:1:51538:16657,O=C(Cl)Cn1cc(-c2ccc(-n3ncc(I)c3CC3CC3)cc2)nn1,DUJAWAXRMSKMGN-UHFFFAOYSA-N
rxn:4:179407:226336,COc1cc(Cl)c(C(C)=O)cc1-c1cc(C#N)c(C2CC2)cc1Cl,GYQWLXCETKMDBG-UHFFFAOYSA-N
rxn:4:220693:226336,N#Cc1cc(-c2cc(-c3ncccn3)ncn2)c(Cl)cc1C1CC1,BZRHDSTWWZKGEV-UHFFFAOYSA-N
rxn:4:220871:226493,COCCOc1ccc(-c2c(C)nn3cc(C#N)cnc23)c(Cl)c1,SQAADLMAOMOQSK-UHFFFAOYSA-N
rxn:4:191908:228427,COc1ccc(-c2cc(CC#N)cc(Cl)c2C)c(F)c1Cl,ZTZSXCNOSKPKCV-UHFFFAOYSA-N
rxn:4:219798:226814,Clc1ccc(-c2cnc(-c3ccco3)nc2Cl)cc1OCc1nnn[nH]1,RXLCTYRHINZTJP-UHFFFAOYSA-N
rxn:4:179295:226853,COc1ccc(Cl)c(-c2cc(C)cc(F)c2C(=O)C(F)(F)F)c1[N+](=O)[O-],GIWQROYXGPDCFE-UHFFFAOYSA-N
rxn:4:214409:226888,COC(=O)c1n[nH]c([N+](=O)[O-])c1-c1cc(Cl)c(F)c(C(F)(F)F)c1,XDJHAXVYSMRMHM-UHFFFAOYSA-N
rxn:4:180385:226352,Cc1cc(-c2c(C)cc(O[C@@H]3CCOC3)cc2C)c(Cl)cc1OC(C)C,SQZWRNQREKEMKK-QGZVFWFLSA-N
rxn:4:215371:228273,COc1cc(Cl)cc(C)c1-c1cnc(C2(C(F)(F)F)N=N2)c(Cl)c1,LMZYUMYASAEUID-UHFFFAOYSA-N
rxn:4:217548:227555,CCOc1c(Cl)ccc(-c2n[nH]c3c([N+](=O)[O-])ccc(C)c23)c1F,WSJSMWFPKZHIIF-UHFFFAOYSA-N
rxn:4:219798:225707,O=[N+]([O-])c1cccc2c(-c3ccc(Cl)c(OCc4nnn[nH]4)c3)cccc12,FOYUBSCYTRPVEC-UHFFFAOYSA-N
rxn:4:181848:226419,C[Si](C)(C)c1cccc(-c2ccc(N3CCCC3)cc2Cl)c1Cl,WNRHSMSBAGYYFM-UHFFFAOYSA-N
rxn:4:218141:226148,C[Si](C)(C)C#Cc1cccc(-c2cc(Cl)[nH]c3cnnc2-3)c1,IVAYPXBNSXHJIM-UHFFFAOYSA-N
rxn:4:211535:226134,Cc1c(-c2cc(Cl)c3cncn3c2)cc(C#N)cc1C1CC1,GMHWPIUIOQLTGY-UHFFFAOYSA-N
rxn:4:218439:226607,Cc1[nH]c2c(Cl)ncnc2c1-c1cc(Cl)cc(OC(C)C)c1F,CPDWISODYXZLTH-UHFFFAOYSA-N
rxn:4:216994:226340,Cc1nc(-c2cccc(-c3cc(C#N)cc(C4CC4)c3Cl)c2)n[nH]1,VYNMYYZWZNPTBI-UHFFFAOYSA-N
rxn:4:181848:226507,CC(C)COc1cc(-c2cccc([Si](C)(C)C)c2Cl)c(F)cn1,YMDOJNFNIIEEPX-UHFFFAOYSA-N
rxn:4:211658:224833,Fc1cc2[nH]ncc2c(-c2cc(-c3ncon3)cc(C(F)(F)F)c2)c1Cl,IMMQFSJLZDAFAP-UHFFFAOYSA-N
rxn:4:180613:226355,COC(=O)c1cc2cc(Cl)cc(-c3cc(C4CC4)c(OC)cc3Cl)c2oc1=O,YKZPOEPJRUFFHF-UHFFFAOYSA-N
rxn:4:191769:223371,COc1c(-c2cc(Cl)cc3[nH]ncc23)cc(Cl)cc1[N+](=O)[O-],KDPWYTWXJDQVLF-UHFFFAOYSA-N
rxn:4:220010:227991,CCOC(=O)c1cnc2nc(-c3ccc(Cl)cc3C3CC3)nn2c1,RFDXWEYJORRSSB-UHFFFAOYSA-N
rxn:4:197725:224075,CCN1C(=O)C(=O)c2cc(-c3ccc4ccn([Si](C)(C)C(C)(C)C)c4c3)cc(C)c21,RQMPCBVGXROKDB-UHFFFAOYSA-N
rxn:4:202869:227101,CCOC(=O)c1[nH]c(-c2cc(C)c(C3CC3)cc2Cl)nc1Cl,WKQIZIRAOARWBT-UHFFFAOYSA-N
rxn:4:217561:227480,CCCOc1nccc(-c2n[nH]c3c([N+](=O)[O-])c(C)ccc23)c1Cl,PJDXBKRTPSPCIC-UHFFFAOYSA-N
rxn:4:209489:226340,Cc1cccc(-c2ccc(-c3cc(C#N)cc(C4CC4)c3Cl)nn2)c1,FTYUKAYAYQDBNF-UHFFFAOYSA-N
rxn:4:217296:227704,COc1cnc(C(F)F)cc1-c1cc(Cl)c2c(C#N)n[nH]c2c1,GMNJWIVXFLTWTM-UHFFFAOYSA-N
rxn:4:214960:225196,CCOC(=O)c1nn2cc(-c3cc(Cl)c(F)c(OC4CCCC4)c3)cnc2c1Cl,XGNKREMCBHMDNQ-UHFFFAOYSA-N
rxn:4:181700:223385,Cc1ccc(-c2cc(C=NO)ccc2Cl)c(C2CC2)c1,AFMIQBURWKTYPH-UHFFFAOYSA-N
rxn:4:181865:223170,C[Si](C)(C)c1ccc(-c2cnc(C3CCCNC3)nc2)c(Cl)c1F,QRSQDDPRJGIVCB-UHFFFAOYSA-N
rxn:4:181865:227499,CCN(C)c1cc(-c2ccc([Si](C)(C)C)c(F)c2Cl)cnc1Cl,NQVQZKZDYVIBJS-UHFFFAOYSA-N
rxn:4:218352:223568,Cc1ccn2ncnc2c1-c1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1Cl,QKSYBILAASVQMG-UHFFFAOYSA-N
rxn:4:195165:225893,COCCOc1c(Cl)ccc(-c2ccc(F)c([N+](=O)[O-])c2Cl)c1F,ODTOGHCNOYILGZ-UHFFFAOYSA-N
rxn:4:210233:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc2cc([N+](=O)[O-])cnc2c1,DAIZXMGWSXFDPQ-UHFFFAOYSA-N
rxn:4:188371:228469,COc1c(CC#N)ccc(-c2cc([N+](=O)[O-])cnc2C)c1Cl,YEOZDEXTNNNAKJ-UHFFFAOYSA-N
rxn:4:218450:226770,COC(=O)c1cc(-c2c(C)nc3c(Cl)[nH]cnc2-3)c(F)cc1Cl,MFSHKACPQIJLAQ-UHFFFAOYSA-N
rxn:4:201298:227174,CCC(CC#N)c1cccc(-c2cccc3c(Cl)nccc23)n1,HAKJGYUKDNOFMG-UHFFFAOYSA-N
rxn:4:179721:227787,O=C1OCCC1Oc1ccc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc1,VWOTXKQLMGNSAF-UHFFFAOYSA-N
rxn:5:195526:226349:227779,CCc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(F)cc(OC(C)(C)C)c1,KEGLUBZEOHVIQI-UHFFFAOYSA-N
rxn:5:182824:227911:223456,CCc1ccc(-c2ccc3c(-c4ccc(=O)[nH]n4)cccc3c2)cc1C#N,IHMKYGRYDUIWEB-UHFFFAOYSA-N
rxn:5:194934:226326:229163,C#Cc1nc(-c2cnnc(OC)c2)ccc1-c1cccc(C2(C#N)CC2)c1F,JDNACCYOVUUJSR-UHFFFAOYSA-N
rxn:5:194934:226668:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1cc(F)cc(-n2ccnc2)c1,CXGLTZAVQQPIJT-UHFFFAOYSA-N
rxn:5:194522:223248:227355,CCOc1ccc(C)c(F)c1-c1c(-c2cnc3[nH]c(=O)ccc3c2)ccc2c1CCN2CC(C)C,RHHVDHDXQLJQJS-UHFFFAOYSA-N
rxn:5:195525:228179:223375,CCc1cc(-c2cc(F)cc3[nH]ncc23)ncc1-c1cc(F)cc(COC)c1,LTOUDICHALDKGL-UHFFFAOYSA-N
rxn:5:178711:227447:223380,C#CCc1cc(-c2c(F)ccc(C3CC3)c2F)ccc1-c1ccc2oc(=O)[nH]c2c1,SWUMYOPPNCXTFT-UHFFFAOYSA-N
rxn:5:195464:223380:227034,Cc1cc(-c2ccc3oc(=O)[nH]c3c2)c(C#N)c(-c2c(C#N)cccc2C2CC2)c1,OCCJUWMZLOCNBH-UHFFFAOYSA-N
rxn:5:180023:228193:223456,O=c1ccc(-c2cc(Cc3ccccc3)cc(-c3cnn(C4CCCC4)c3)c2)n[nH]1,UKMHDWUZUZQTAA-UHFFFAOYSA-N
rxn:5:194140:223248:227336,CC(=O)Oc1c[nH]c2ccc(-c3cnc4[nH]c(=O)ccc4c3)c(-c3ccc(F)cc3OC(C)C)c12,MUYBAEPSJPPGJD-UHFFFAOYSA-N
rxn:5:196403:223456:228134,CCOc1ccc(-c2ccc(-c3cncc(-c4ccc(=O)[nH]n4)c3)cc2)c(C)n1,UPBYADLXFXRCDR-UHFFFAOYSA-N
rxn:5:198403:223456:225444,O=c1ccc(-c2cc(-c3cccc(Oc4ccccc4)c3)c3ocnc3c2)n[nH]1,NBDFBHVYKRXBQE-UHFFFAOYSA-N
rxn:5:194934:223149:226462,C#Cc1nc(-c2cc3ncn(CC)c3cc2F)ccc1-c1cc2[nH]ncc2cc1OCC,LZNOYSQIEDTXBP-UHFFFAOYSA-N
rxn:5:177900:223456:227924,CCOc1ccc(-c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3C(=O)OC)c2)c(C)c1,RBIKQOHYYKRDAG-UHFFFAOYSA-N
rxn:5:194934:228510:228207,C#Cc1nc(-c2cc(C3CC3)cnc2F)ccc1-c1ccccc1C(C)C,RFFWTIODGYKEIR-UHFFFAOYSA-N
rxn:5:195464:226326:228597,Cc1cc(-c2cccc(C3(C#N)CC3)c2F)c(C#N)c(-c2c(C)cccc2C#N)c1,GCPFVBZFTHZPNR-UHFFFAOYSA-N
rxn:5:196165:226924:223456,Cc1cc(-c2c(C)c([N+](=O)[O-])cc(C)c2-c2ccc(=O)[nH]n2)c(C)c(C2CC2)c1,PUXPYWFXVOEMFU-UHFFFAOYSA-N
rxn:5:180142:228681:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccnn2CC2CC2)c1,VGFZNZGXRWIVMO-UHFFFAOYSA-N
rxn:5:198630:223456:227167,O=c1ccc(-c2ccc3cc(-c4ccc(F)c5cccnc45)cnc3c2)n[nH]1,KCUZFWMSUKISRN-UHFFFAOYSA-N
rxn:5:198665:223456:223320,Cc1cc(-c2ccc3cc(-c4ccc(=O)[nH]n4)ncc3c2)c2cn[nH]c2c1,YEGOEKSZFDRIRY-UHFFFAOYSA-N
rxn:5:195525:223302:223324,CCc1cc(-c2cc(C)c3cn[nH]c3c2)ncc1-c1c(C)ccc2[nH]ccc12,XGNMMUJCHXKXAU-UHFFFAOYSA-N
rxn:5:192425:223218:223456,Cc1c(-c2ccc(Oc3ccc(-c4ccc(=O)[nH]n4)cc3)nc2)ccc2c1NCCO2,MWBOWRLOOWBYFJ-UHFFFAOYSA-N
rxn:5:195435:226693:223456,CC(=O)c1cc(-c2ccc(=O)[nH]n2)cc(-c2ccc(-c3ccoc3)nc2F)n1,WXCWKHYCHWUQDL-UHFFFAOYSA-N
rxn:5:198672:223456:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc2ccc(-c3ccc(=O)[nH]n3)nc2c1,MJYUHIVUZUSQBP-UHFFFAOYSA-N
rxn:5:179881:227495:223456,CCN(C)c1cc(-c2cccc(C(=O)c3cccc(-c4ccc(=O)[nH]n4)c3)c2)c(F)cn1,QFKZGZLPLQIEHP-UHFFFAOYSA-N
rxn:5:198636:223456:227737,Cc1cc(C(F)(F)F)ncc1-c1cc2cccc(-c3ccc(=O)[nH]n3)c2cn1,QGVRMYIBXRLWTI-UHFFFAOYSA-N
rxn:5:198621:223243:228073,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3c(F)ccc4ccoc34)ccnc12,UOUCVKUSMPWEFF-UHFFFAOYSA-N
rxn:5:180882:222417:227028,C#Cc1cc(-c2cnc(=O)[nH]c2C(C)C)ccc1-c1cccc(C2(C#N)CC2)c1,SNBMIXJIQCIJQM-UHFFFAOYSA-N
rxn:5:182819:223456:226783,COc1cc(F)c(F)c(OC)c1-c1ccc2ccc(-c3ccc(=O)[nH]n3)cc2c1,ZFVRPWNLQYQPAQ-UHFFFAOYSA-N
rxn:5:197650:223324:226937,Cc1cc(-c2cccc3c(-c4cccc5c(C)nccc45)cc(C4CC4)nc23)cc2[nH]ncc12,ZLKMIMQTPCGTAL-UHFFFAOYSA-N
rxn:5:194934:228252:228865,C#Cc1nc(-c2cnc(OCC)cn2)ccc1-c1c(OC)ccc(C)c1F,ZNBGNBMSUKLTCP-UHFFFAOYSA-N
rxn:5:194934:227690:227037,C#Cc1nc(-c2cc(C#N)ccc2C2CC2)ccc1-c1ccc([N+](=O)[O-])cc1OC,CJQGGBJRJDZAQX-UHFFFAOYSA-N
rxn:5:190585:223456:226132,CCOC(=O)c1[nH]c2cc(-c3ccc(C4(C#N)CC4)cc3C)ccc2c1-c1ccc(=O)[nH]n1,FEOUCZJHUMDQDN-UHFFFAOYSA-N
rxn:5:181580:223319:223369,Cc1cc(-c2cc(-c3cc(F)c4cn[nH]c4c3)ccc2C(C)C)cc2cn[nH]c12,OLUANMAAYRSDGU-UHFFFAOYSA-N
rxn:5:198919:227968:223456,Cc1cc(-c2ccc(=O)[nH]n2)cc2cc(-c3cnccc3C3CCC3)[nH]c12,HIEGIGHTXYSIMM-UHFFFAOYSA-N
rxn:5:198655:223456:226876,O=c1ccc(-c2ccnc3cc(-c4ccc(F)cc4OC(F)(F)F)ccc23)n[nH]1,UUNGIAGAHBIFFU-UHFFFAOYSA-N
rxn:5:198418:226326:228597,Cc1cccc(C#N)c1-c1noc2c(-c3cccc(C4(C#N)CC4)c3F)cccc12,MKWGKFLBZOVTQJ-UHFFFAOYSA-N
rxn:4:178779:228899,COc1nc(Cl)ccc1-c1c(Cl)ccc(F)c1C(=O)C(F)(F)F,RFPZVMRFYDSKAE-UHFFFAOYSA-N
rxn:4:208732:225815,[O-]c1c[n+](-c2ccc(-c3ccc(C4CC4)cc3C(F)(F)F)cc2)no1,VNBHRIJHDXWHMP-UHFFFAOYSA-N
rxn:4:211693:226134,Cc1c(-c2cnc3ocnc3c2C)cc(C#N)cc1C1CC1,MLTKBWZTJWNWPP-UHFFFAOYSA-N
rxn:4:220666:223921,CN(C(=O)c1ccc(-c2ccc(-n3cnnn3)c(F)c2)c(Cl)c1)c1ccccc1,NMPNDBHBQZNDIE-UHFFFAOYSA-N
rxn:4:194651:222400,Cc1cc(=O)n(Cc2ccc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc2)c2ccccc12,GONCEEKFAXTEAO-UHFFFAOYSA-N
rxn:4:210381:223155,CCNC(=O)c1cc(Cl)cc(-c2cc3ncnc(OC)c3cc2Cl)c1,QDMXAAFUTDCWIN-UHFFFAOYSA-N
rxn:4:220837:226148,C[Si](C)(C)C#Cc1cccc(-c2c[nH]c3ncnc(C#N)c23)c1,BDUSHPRHDBDCNH-UHFFFAOYSA-N
rxn:4:179203:228216,CCC(=O)c1cc(Cl)cc(-c2cncc(C3CC3)c2Cl)c1,QAQBQLRMUPAEJV-UHFFFAOYSA-N
rxn:4:190039:226797,Cc1cccc(N(C)C(=O)c2cccc(-c3cnc(-n4ccnc4)c(Cl)c3)c2Cl)c1,TUIISFDVGVVZKX-UHFFFAOYSA-N
rxn:4:181257:226879,CC(=O)c1c(-c2cnn(-c3ncc(Cl)cn3)c2)cc(Cl)c(F)c1F,VWMVDHHXTAPFPC-UHFFFAOYSA-N
rxn:4:209419:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(-c2cnn(C)c2)c(Cl)c1,ABGSGPPFIRZSJD-UHFFFAOYSA-N
rxn:4:201298:227111,CCC(CC#N)c1cccc(-c2c(C)cc(C3CC3)cc2Cl)n1,QXQWMAMYELWAHC-UHFFFAOYSA-N
rxn:4:212426:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc2oc3c(Cl)ncnc3c2c1,YALBHPNQNHWOCX-UHFFFAOYSA-N
rxn:4:190743:228216,CCOC(=O)c1cnc2c(C)c(-c3cncc(C4CC4)c3Cl)ccc2c1Cl,ROELJJLJPHRAQP-UHFFFAOYSA-N
rxn:4:216464:224309,CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(-c2[nH]nnc2C2CC2)c1F,PZLIGNAGOWKWSF-UHFFFAOYSA-N
rxn:4:216582:228169,CCOc1ccc(-c2ccc(N=[N+]=[N-])cc2C)cc1Cl,RNKQVVHTWXXBMV-UHFFFAOYSA-N
rxn:4:219804:225664,O=C(Cn1ncnn1)c1ccc(-c2ccc(N3CCCCC3)cc2Cl)cc1Cl,FDSZZCXDOKWJMJ-UHFFFAOYSA-N
rxn:4:188911:228489,CON(C)C(=O)c1cc(Cl)c(-c2ccc(Cl)cc2[N+](=O)[O-])cc1F,RHTSJHXRKIDDQW-UHFFFAOYSA-N
rxn:4:186556:226043,CCN(CC)Cc1cc(Cl)cc(-c2c(Cl)cc(F)c(OC)c2[N+](=O)[O-])c1,MITOJVIFWLWHRI-UHFFFAOYSA-N
rxn:4:178282:227463,Cc1cc(OCC2(C)COC2)cc(C)c1-c1cc(F)c(F)c2ccoc12,OASPPOCFLJMZQI-UHFFFAOYSA-N
rxn:4:220574:224302,CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(-c2cccc(N=[N+]=[N-])n2)c1F,QYMPFMFBGYYHOE-UHFFFAOYSA-N
rxn:4:217364:226028,N#Cc1c(C(F)(F)F)ccc(-c2cc([N+](=O)[O-])cc3[nH]nc(Cl)c23)c1F,PMAVSIUTAOIYJI-UHFFFAOYSA-N
rxn:4:192141:223386,CCC=Cc1ccc(-c2cc(/C=N/O)ccc2Cl)nc1,GGZXBBMJNRRFSZ-ZZRQNPMWSA-N
rxn:4:185770:227155,Cc1cc(-c2ccc(OCCON)c(Cl)c2)cc2c1cnn2C,RSGISJSFBDUILV-UHFFFAOYSA-N
rxn:4:180385:227828,Cc1cc(O[C@@H]2CCOC2)cc(C)c1-c1cccc(C2CC2)c1C,BTZLXVBOBFXXOW-GOSISDBHSA-N
rxn:4:195168:227112,Cc1cc(C2CC2)c(Cl)cc1-c1c(Cl)ccc([N+](=O)[O-])c1F,JTAPFARCBPVCNV-UHFFFAOYSA-N
rxn:4:198861:227262,CCCOc1cccc(-c2cnc3c(c2)CCOC3=O)c1Cl,FNNZAVBEDFIYNY-UHFFFAOYSA-N
rxn:4:209929:226479,CCCCOc1nccc(-c2cc(C#N)c3cc[nH]c3c2)c1Cl,CTUOPQQDJFRNJV-UHFFFAOYSA-N
rxn:4:211932:223005,Cc1ccc(-c2ccc(C3CCNCC3)c(Cl)c2)c2nc[nH]c12,UIUOSKZMPWIMDD-UHFFFAOYSA-N
rxn:4:212426:223127,Fc1cc(CNC2CC2)ccc1-c1ccc2oc3c(Cl)ncnc3c2c1,VKPSOVRBWISEDS-UHFFFAOYSA-N
rxn:4:218450:224705,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(N2CCC(C)CC2)c(F)c1F,IVMQFTOBNAQODP-UHFFFAOYSA-N
rxn:4:219798:222770,O=C(NC1CCCC1)c1ccc(-c2ccc(Cl)c(OCc3nnn[nH]3)c2)cc1Cl,WKIREBSSNDGTRU-UHFFFAOYSA-N
rxn:4:220564:227321,COc1c(-c2n[nH]c([N+](=O)[O-])n2)cncc1C1CC1,YIZSGGJBSDGHRU-UHFFFAOYSA-N
rxn:5:182653:228374:223456,Cc1cc([N+](=O)[O-])ccc1-c1coc2c(-c3ccc(=O)[nH]n3)cccc12,GENVBWNYMDIOOO-UHFFFAOYSA-N
rxn:5:179881:229102:223456,Cn1ccc(-c2cccc(C(=O)c3cccc(-c4ccc(=O)[nH]n4)c3)c2)cc1=O,SYQOAHAZRNLUNI-UHFFFAOYSA-N
rxn:5:176756:223232:223456,CCCOc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cccc(-c2cc[nH]n2)c1,YLXSUAHSOICHIC-UHFFFAOYSA-N
rxn:5:198230:227107:223410,Cc1cc(-c2cnc(-c3c[nH]c4cnccc34)cc2C)c(F)c(C2CC2)c1,VGMJXTJRWHMEID-UHFFFAOYSA-N
rxn:5:195924:223456:223210,COc1cccc2[nH]c(-c3cc(-c4ccc(=O)[nH]n4)ncc3-c3ccoc3)cc12,KNFZSQDFHGYUOW-UHFFFAOYSA-N
rxn:5:197790:223456:226710,C[Si](C)(C)c1c(F)ccc(-c2cccc3nc(-c4ccccc4-c4ccc(=O)[nH]n4)oc(=O)c23)c1F,NWDAUIQFLJWANF-UHFFFAOYSA-N
rxn:5:199082:223456:227501,Cc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(C=C[N+](=O)[O-])cc1,YRJBMDSYRZBNEM-UHFFFAOYSA-N
rxn:5:178267:227524:223456,COc1cc(-c2cc(C)c(OCc3cccc(-c4ccc(=O)[nH]n4)c3)c(C)c2)c(F)cc1C#N,ONJHYBSYYYFDIL-UHFFFAOYSA-N
rxn:5:198326:228774:228593,COc1cccc(F)c1-c1cc(C)c(-c2ccncc2C2CC2)nc1C,UYMKVMGWROLRPU-UHFFFAOYSA-N
rxn:5:199074:226218:223324,Cc1ccc2ccc(F)c(-c3cnc(-c4cc(C)c5cn[nH]c5c4)c4cccc(C)c34)c2n1,IANZFROOCHUOMB-UHFFFAOYSA-N
rxn:5:180882:223365:225853,C#Cc1cc(-c2cc3[nH]ncc3cc2F)ccc1-c1ccc(-n2ccnc2C)cc1F,JYDPGDZGNIRNRY-UHFFFAOYSA-N
rxn:5:194934:223149:226042,C#Cc1nc(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1-c1cc2[nH]ncc2cc1OCC,DDHDIDCHBPGZJB-UHFFFAOYSA-N
rxn:5:182636:223456:228257,COc1cc(C)cc(F)c1-c1ccc(-c2ccc(=O)[nH]n2)c2occc12,UGRDLOYWDMXCSV-UHFFFAOYSA-N
rxn:5:198670:227897:223243,COc1cc2cn[nH]c2cc1-c1cccc2c(-c3cccc(C=CC#N)c3)cncc12,VVKRPLQBYAYOGF-UHFFFAOYSA-N
rxn:5:194447:227155:223456,CCCc1cc(-c2ccc(=O)[nH]n2)c2ccc(-c3cc(C)c4cnn(C)c4c3)c(C)c2n1,KLGHLTDERLJLID-UHFFFAOYSA-N
rxn:5:180232:223456:227281,Cc1cc(C(=O)c2cccc(-c3ccc(=O)[nH]n3)c2)ccc1-c1cc(C#N)nc(C(C)C)c1,ARTSYYNRPZWVHL-UHFFFAOYSA-N
rxn:5:199062:223456:223337,Cc1c(-c2cc3cc[nH]c3cc2F)ccc2c(-c3ccc(=O)[nH]n3)ccnc12,SWCZKCKOKZRQAL-UHFFFAOYSA-N
rxn:5:195524:223315:223373,CCc1cc(-c2c(C)ccc3[nH]ncc23)cnc1-c1c(F)ccc2[nH]ncc12,CILMJGFRHHKDHK-UHFFFAOYSA-N
rxn:5:199074:222995:223456,Cc1cccc2c(-c3ccc(=O)[nH]n3)ncc(-c3cccc(N4CCCC(O)C4)c3)c12,PYEPVKSQBYCNPX-UHFFFAOYSA-N
rxn:5:179979:226754:223456,CCOc1c(F)cc(F)c(-c2ccc(OC(C)(C)C)c(-c3ccc(=O)[nH]n3)c2)c1F,YIYKTDVINBEMDM-UHFFFAOYSA-N
rxn:5:179881:228999:223456,C#Cc1cncc(-c2cccc(C(=O)c3cccc(-c4ccc(=O)[nH]n4)c3)c2)c1,NCCCFITZZNTWSC-UHFFFAOYSA-N
rxn:5:197169:223456:225511,COc1cc(C)c2cc(-c3cc4c(c(-c5ccc(=O)[nH]n5)c3)OCC(C#N)=C4)ccc2n1,ADXORDOBRYWCLU-UHFFFAOYSA-N
rxn:5:180876:223375:228508,C#Cc1ccc(-c2cc(F)cc3[nH]ncc23)cc1-c1cccc(C(C)C)c1,LIKSESXUFZANAL-UHFFFAOYSA-N
rxn:5:180723:223456:225872,CC(C)Oc1ccc2cc(-c3ccc(=O)[nH]n3)ccc2c1-c1cc(F)c(F)c(N2CCCC2)c1,YRKSZRKPTAWVEM-UHFFFAOYSA-N
rxn:5:199275:223456:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc(C)c2ccc(-c3ccc(=O)[nH]n3)c(C)c2n1,CEHWOYIPUOERGN-UHFFFAOYSA-N
rxn:5:194936:225603:228537,C#Cc1ncc(-c2cccc(C3(C#N)CCC3)c2F)cc1-c1cccc2occc12,NRZZSETVDVXIFU-UHFFFAOYSA-N
rxn:5:191336:223456:228415,N#CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2cc(F)ccc2C(F)F)c1,GULQLCDPFDKVRE-UHFFFAOYSA-N
rxn:5:194934:223315:227960,C#Cc1nc(-c2ccncc2C2CCC2)ccc1-c1c(C)ccc2[nH]ncc12,VTLAPCUKGBSZOV-UHFFFAOYSA-N
rxn:5:194936:223324:227985,C#Cc1ncc(-c2cc(C)c3cn[nH]c3c2)cc1-c1ccc(F)c(C(C)C)c1,KPAZPTLOFBSJBX-UHFFFAOYSA-N
rxn:5:199056:223112:227034,Cc1cc(-c2c(C#N)cccc2C2CC2)c2cccc(-c3c(C(C)C)ccc4[nH]ncc34)c2n1,OKBVLQNYNQNGTN-UHFFFAOYSA-N
rxn:5:199069:223112:223112,Cc1ccc2c(-c3c(C(C)C)ccc4[nH]ncc34)ccnc2c1-c1c(C(C)C)ccc2[nH]ncc12,MFXIRRRFAGGZCB-UHFFFAOYSA-N
rxn:5:195309:223324:227821,CCc1c(C)cc(C)cc1-c1cnc(-c2cc(C)c3cn[nH]c3c2)c(OC)c1,NRWYHZBXISEGKT-UHFFFAOYSA-N
rxn:5:179537:225508:223456,CCOc1cc(C)c(-c2ccc3c(c2)c(C2CC2)nn3C)cc1-c1ccc(=O)[nH]n1,WPOKMJWZKYRTMF-UHFFFAOYSA-N
rxn:5:182824:227505:223456,O=c1ccc(-c2cccc3cc(-c4ccc(/C=C/[N+](=O)[O-])cc4)ccc23)n[nH]1,ZJHRRRIMDYBRAP-OUKQBFOZSA-N
rxn:5:191908:228980:223369,C#Cc1cccc(-c2cc(CC#N)cc(-c3cc(F)c4cn[nH]c4c3)c2C)c1,PJVBXGQKDSOYPH-UHFFFAOYSA-N
rxn:5:194934:228252:223238,C#Cc1nc(-c2cccc(-c3cn[nH]c3)c2)ccc1-c1c(OC)ccc(C)c1F,GKNPBCSZWUCGIG-UHFFFAOYSA-N
rxn:5:179881:228755:223456,COc1cncc(-c2cccc(C(=O)c3cccc(-c4ccc(=O)[nH]n4)c3)c2)c1C,QBLDZYLKKLRGHW-UHFFFAOYSA-N
rxn:4:212071:223049,Cc1cc(-c2ccc(C(=O)NC3CC3)cc2F)cc2[nH]nc(Cl)c12,BQCCYVFBOFYIKB-UHFFFAOYSA-N
rxn:4:192542:222400,Cc1cc(C2(C#N)CC2)ccc1-c1ccc(C(=O)Nc2nnn[nH]2)cc1,UDVNLBDTDBGAEY-UHFFFAOYSA-N
rxn:4:207314:228331,CCOc1nccc(-c2ccc3c(C#N)cn(CC)c3c2)c1Cl,JVMNPACTFHFDLV-UHFFFAOYSA-N
rxn:4:218352:225821,Cc1ccn2ncnc2c1-c1ccc(C2CC2)c(C(F)(F)F)c1,IDJOGEMWYSKBFV-UHFFFAOYSA-N
rxn:4:191694:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(CON)cc2Cl)ccc1Cl,QKSRYBURJCMHOM-UHFFFAOYSA-N
rxn:4:188417:223385,CCOc1cc(C#N)cc(F)c1-c1cc(C=NO)ccc1Cl,RMUHODCKPYNTAZ-UHFFFAOYSA-N
rxn:4:218450:223262,CNC(=O)c1ccc(-c2c(C)nc3c(Cl)[nH]cnc2-3)cc1Cl,VJUMQCOIPIOKNP-UHFFFAOYSA-N
rxn:4:178754:226814,O=C(c1ccc(Cl)cc1-c1cnc(-c2ccco2)nc1Cl)C(F)(F)F,DGRMSQMLEVNDHZ-UHFFFAOYSA-N
rxn:4:220686:225602,N#CC1(c2ccc(F)c(-c3ccc(-c4nn[nH]n4)cc3Cl)c2)CCC1,UKILJZWKVLIQOK-UHFFFAOYSA-N
rxn:4:197176:226043,COc1c(F)cc(Cl)c(-c2cc(C(F)(F)F)c3cc[nH]c3c2)c1[N+](=O)[O-],GERJQXIGEKXJBG-UHFFFAOYSA-N
rxn:4:181865:228938,Cc1cnc(Cl)c(F)c1-c1ccc([Si](C)(C)C)c(F)c1Cl,YIKBYIBGLSEYGC-UHFFFAOYSA-N
rxn:4:198894:223570,Cc1cc2cccc(-c3c(F)ncc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)c2[nH]1,HKQPIADKYDSBHI-UHFFFAOYSA-N
rxn:4:182579:223568,Cc1cc(C)c(Cl)c(-c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2Cl)c1,QQKPQSZJCWFMNC-UHFFFAOYSA-N
rxn:4:181631:225205,Cc1cc(C(F)(F)F)c(C2CC2)cc1-c1ccc(C2CC(=O)C2)c(F)c1,UQRVEVIEYCTCHB-UHFFFAOYSA-N
rxn:4:217227:226344,COc1cc(-c2n[nH]c3c(C#N)cccc23)c(C2CC2)cc1Cl,YGGQYCKFVWPLJA-UHFFFAOYSA-N
rxn:4:215670:227121,Cc1nncn1Cc1ccc(-c2ccc(C(C)(C)C)cc2Cl)cc1,QKVORJDFNCZIKD-UHFFFAOYSA-N
rxn:4:206031:228224,Cc1cc(C#N)cc(-c2nccc(C(C)(C)C)c2C#N)c1Cl,YIUSIXLMQHATLT-UHFFFAOYSA-N
rxn:4:220437:227781,N#Cc1n[nH]c2cc(-c3cnc(Cl)cc3C(F)(F)F)cc([N+](=O)[O-])c12,PVBAVUHILXIYQC-UHFFFAOYSA-N
rxn:4:197208:228014,N#CC1CCc2cc(-c3cccc(C4CC4)c3Cl)ccc21,AYTYSQPZDHOWQR-UHFFFAOYSA-N
rxn:4:218067:223919,CN(C(=O)c1ccc(-c2cn3c(Cl)cnc3cn2)cc1Cl)C1CCCCC1,AYSDGFJPAXEHPD-UHFFFAOYSA-N
rxn:4:178779:228101,N#Cc1cc(C#N)cc(-c2c(Cl)ccc(F)c2C(=O)C(F)(F)F)c1,AYOBHFWGIFFAEH-UHFFFAOYSA-N
rxn:4:185737:228302,N#Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2OCC(F)F)cc(C#N)n1,BQQQJFDHQGYITO-UHFFFAOYSA-N
rxn:4:220570:225197,Cn1nc(-c2cc(F)c(OC3CCCC3)c(Cl)c2)nc1[N+](=O)[O-],KACIMWJLDSIAFB-UHFFFAOYSA-N
rxn:4:196882:223165,CC(=O)Nc1ccc(-c2ccc(C3CC(=O)CC(=O)C3)nc2)c(Cl)c1C,PWPHWVCKIKVAGP-UHFFFAOYSA-N
rxn:4:210159:223385,COc1ccnc2c(-c3cc(C=NO)ccc3Cl)c[nH]c12,ZSMUFECLRVCMFI-UHFFFAOYSA-N
rxn:4:188300:223570,COc1ccc(CC#N)cc1-c1c(F)ncc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C,KWYNTTHYKMFKHH-UHFFFAOYSA-N
rxn:4:218220:222478,Cc1ccccc1CNC(=O)c1ccc(Cl)c(-c2cc3[nH]n[n+]([O-])c3cc2F)c1,DMPLPZIWTWFLSF-UHFFFAOYSA-N
rxn:4:220878:228226,Cc1c(Cl)cc(C#N)cc1-c1c(C)c([N+](=O)[O-])cn2ncnc12,YLOKRIBMHIFYMP-UHFFFAOYSA-N
rxn:4:182709:228310,CCCc1nc(Cl)ncc1-c1cc(Cl)cc2c1OCC2=O,BMRCRAIDWPFLKZ-UHFFFAOYSA-N
rxn:4:188360:223385,CCOc1cc(C#N)ccc1-c1cc(C=NO)ccc1Cl,FMQYNSOZNZOVCX-UHFFFAOYSA-N
rxn:4:186127:229276,CC(F)(F)COc1c(F)cc([N+](=O)[O-])cc1-c1cnc(Cl)cn1,KAMHAVNJMLHNPM-UHFFFAOYSA-N
rxn:4:217296:228382,COc1nc(C)c(Cl)cc1-c1cc(Cl)c2c(C#N)n[nH]c2c1,OQSHJMXEMCXKEL-UHFFFAOYSA-N
rxn:4:180981:223386,O/N=C/c1ccc(Cl)c(-c2cccc([B-](F)(F)F)c2F)c1,MONLPGISIBGIMQ-IFRROFPPSA-N
rxn:4:180613:229277,COC(=O)c1cc2cc(Cl)cc(-c3cnn(C)c3Cl)c2oc1=O,RFWTYEWJCLVDSJ-UHFFFAOYSA-N
rxn:4:202978:227675,COc1cc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)c(F)c(F)c1C,JWAZLUDKRMRUQV-UHFFFAOYSA-N
rxn:1:53376:2763,Oc1c(Br)cc(Cl)cc1-c1cn(Cc2ncoc2C2CC2)nn1,MZXJXUYOEAQHGU-UHFFFAOYSA-N
rxn:1:56435:32306,O=C(O)Cc1ccc(C2CC2Cn2cc(Cn3nc(Cl)cc3I)nn2)cc1Cl,LRZXRMIUKCDXIA-UHFFFAOYSA-N
rxn:1:45319:347,O=c1oc2c(Br)cccc2cc1-n1cc(Cc2cccc(I)c2)nn1,SWVOTVOAKULJHZ-UHFFFAOYSA-N
rxn:1:62588:30489,Cn1ncc(-c2cn(C3CCCC3I)nn2)c1C1CC1,JERCKSVOTPQPTQ-UHFFFAOYSA-N
rxn:1:43640:20750,Oc1cccc(Cn2nc(C3CC3)cc2-c2cn(CC#Cc3ccccc3CBr)nn2)c1Cl,KMPRYEVWTQWFRP-UHFFFAOYSA-N
rxn:1:43650:8553,C[Si](C)(CCCN)c1cn(CC#Cc2ccc(Br)cc2Cl)nn1,XYFHJFQIJGTGLJ-UHFFFAOYSA-N
rxn:1:43686:17612,Cc1cccc(Br)c1-n1cc(-c2cc(C3CC3)n(C(C)C(C)C)n2)nn1,YKNOXHTZDFVULP-UHFFFAOYSA-N
rxn:1:42204:32981,CC(c1ccccc1Cl)n1cc(-c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)nn1,RSKNJQZTXBZWPI-UHFFFAOYSA-N
rxn:1:45249:31811,CC(N)c1ccc(-c2cn(CCC#Cc3ccnc(Cl)c3Cl)nn2)cc1Cl,WMUMUFGETKMZMZ-UHFFFAOYSA-N
rxn:1:64693:15032,N#Cc1ccc(Cn2cc(-c3ccc(-n4[nH]c(=O)cc4I)cc3)nn2)c(F)c1,QSKHJSPIHKTMPX-UHFFFAOYSA-N
rxn:1:55927:3038,Cc1ccc(Br)cc1C1(c2cn(-c3cncc(CCl)c3)nn2)CC1,PXKVZGGWEVDPKA-UHFFFAOYSA-N
rxn:1:41907:20796,Cc1c(O)cccc1Cn1nc(C2CC2)cc1-c1cn(-c2ccc(I)cc2Cl)nn1,PBGPYLNYSVJKPM-UHFFFAOYSA-N
rxn:1:44218:17758,Cc1cc(O)ncc1C#CCCn1cc(-c2ccc3c(c2)C(C2CCC2)C(=O)N3)nn1,WXJWZSAIRMRNHQ-UHFFFAOYSA-N
rxn:1:41907:20104,CCc1cc(-c2cn(-c3ccc(I)cc3Cl)nn2)n(Cc2cccc(O)c2Cl)n1,NBTXHCNYKIBNNV-UHFFFAOYSA-N
rxn:1:61832:771,CC(C)(C)c1cccc(-n2cc(CCC3(CCI)N=N3)nn2)c1,UFLDVLIIDQXQED-UHFFFAOYSA-N
rxn:1:62688:398,Cc1noc(C(=O)O)c1-c1cn(-c2cc(I)cc(I)c2I)nn1,DNXDOUDMNWFOFD-UHFFFAOYSA-N
rxn:1:62688:680,CC(Cc1cn(-c2cc(I)cc(I)c2I)nn1)OC(=O)C1C(C)CC2(C)CC1C(=O)O2,XWJDGTIDNJNSIR-UHFFFAOYSA-N
rxn:1:43650:21051,Oc1cccc(Cn2nc(C3CCC3)cc2-c2cn(CC#Cc3ccc(Br)cc3Cl)nn2)c1Cl,MEDJQSPGAAVJMP-UHFFFAOYSA-N
rxn:1:41907:20105,CCc1cc(-c2cn(-c3ccc(I)cc3Cl)nn2)n(Cc2c(O)cccc2Cl)n1,GRLDVDDABJKAEY-UHFFFAOYSA-N
rxn:1:52412:1570,Cc1cc(C2CC2CCn2cc(COc3c(I)cc(C=NO)cc3I)nn2)c(Cl)cc1N,DPSPPIACDMIIQI-UHFFFAOYSA-N
rxn:1:57324:5208,CCC(Cc1cn(CCCc2cccc(Br)c2O)nn1)c1ccc(Cl)c(C)c1,KVBLDFGMXCIMHY-UHFFFAOYSA-N
rxn:1:43653:20796,Cc1c(O)cccc1Cn1nc(C2CC2)cc1-c1cn(-c2c(Cl)cccc2Cl)nn1,CKCXKDTUQCFQMB-UHFFFAOYSA-N
rxn:1:41994:6551,CC(C)CCC(C)(C)c1cn(CC#Cc2ccc(O)nn2)nn1,XLECVXQQVIVZHE-UHFFFAOYSA-N
rxn:1:43675:20796,Cc1c(O)cccc1Cn1nc(C2CC2)cc1-c1cn(-c2cccc(Br)c2Cl)nn1,ZNUYDZCTLXLHJS-UHFFFAOYSA-N
rxn:1:43675:39283,O=C(c1cn(-c2cccc(Br)c2Cl)nn1)C1CCC1,OGUKQMWSTFEKNO-UHFFFAOYSA-N
rxn:1:65609:39314,CC(C)(Cc1cn(-c2c(Br)cc(Br)cc2Br)nn1)C(=O)Cl,PXSRVDNIDSCDLJ-UHFFFAOYSA-N
rxn:1:52423:1570,Cc1cc(C2CC2CCn2cc(COc3c(I)cc(C=NO)cc3I)nn2)cc(Cl)c1N,IQLXZVKVZOJLRI-UHFFFAOYSA-N
rxn:1:62054:18240,O=C(c1nn[nH]c1Cl)n1cc(Cn2ncc(C3CC3)c2I)nn1,SIQKYBOOHNCMJN-UHFFFAOYSA-N
rxn:1:59879:2252,Cc1cc(Cl)cc(Br)c1-n1cc(C2(N)CCC(C(C)(C)C)CC2)nn1,RVXZLHWEJDAXTC-UHFFFAOYSA-N
rxn:1:41711:5151,Cc1cccc(O)c1C(C)Cc1cn(-c2ccc(I)cc2Br)nn1,VMWTXMZFEWAEBM-UHFFFAOYSA-N
rxn:1:62688:5187,COc1cccc(CC(C)c2cn(-c3cc(I)cc(I)c3I)nn2)c1O,GKNMYMQDFUDJIC-UHFFFAOYSA-N
rxn:1:41732:2371,CC(Cc1cn(CC=Cc2c(F)cccc2I)nn1)Nc1cc(C(=O)O)ccn1,BNVOWCNJGSIAIY-UHFFFAOYSA-N
rxn:1:64791:38872,O=C(c1cn(-c2cc(Br)ccc2O)nn1)C1CCCC1,KUXXXNNLCPWHCO-UHFFFAOYSA-N
rxn:1:56469:22637,COc1cc(-c2cn(CC3CC3c3cc(Cl)c(C(=O)O)cc3F)nn2)ccc1-n1ncc(CN)c1I,CFYRSWOTCAWEPM-UHFFFAOYSA-N
rxn:1:53562:22267,Brc1ccc(Cn2cc(-c3oncc3C3CCCC3)nn2)c(I)c1,NFZZANHORRQIRL-UHFFFAOYSA-N
rxn:5:191336:223456:223410,N#CCc1cc(-c2ccc(=O)[nH]n2)cc(-c2c[nH]c3cnccc23)c1,LDBLJBZUCYIFFR-UHFFFAOYSA-N
rxn:5:197844:223456:228681,O=c1ccc(-c2ccc(C3=Nc4cc(-c5ccnn5CC5CC5)ccc4OC3)cc2)n[nH]1,RXIGJKASQYQYCV-UHFFFAOYSA-N
rxn:5:182843:223456:225474,Cc1cccc(-c2cncc(-c3cc(-c4ccc(=O)[nH]n4)cc4c3CCC4=O)c2)c1,YZSNKJUCBYHCEM-UHFFFAOYSA-N
rxn:5:197491:223013:223456,CCc1c[nH]c2cc(-c3ccc(=O)[nH]n3)c(-c3cc4ccc(C(=O)OC)cc4[nH]3)cc12,JVZIOPMIKQZAKX-UHFFFAOYSA-N
rxn:5:198749:223456:228772,CCc1c(-c2ccc3ncc(-c4ccc(=O)[nH]n4)cc3c2)ccnc1F,HJMZECTZODJWQT-UHFFFAOYSA-N
rxn:5:194934:225576:223415,C#Cc1nc(-c2cccc3[nH]cnc23)ccc1-c1ccc(N2CCCC2)c(C#N)c1,MBIQVDBUSKWXDM-UHFFFAOYSA-N
rxn:5:196082:223324:223324,Cc1cc(-c2ccc(-c3cc(C)c4cn[nH]c4c3)c(C(C)C)n2)cc2[nH]ncc12,GJQKKFJTTKXRFX-UHFFFAOYSA-N
rxn:5:194936:226134:228531,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1cccc2c1CCO2,OMLAZKJOEBVYSX-UHFFFAOYSA-N
rxn:5:195525:227821:227704,CCc1cc(-c2cc(C(F)F)ncc2OC)ncc1-c1cc(C)cc(C)c1CC,BJNCBZZQMGWVHD-UHFFFAOYSA-N
rxn:5:180023:223456:226084,O=C1CCCCc2ccc(-c3cc(Cc4ccccc4)cc(-c4ccc(=O)[nH]n4)c3)cc21,KQUZBAUPGPKTFF-UHFFFAOYSA-N
rxn:5:192951:223456:226147,COc1cc(-c2ccnc(-c3c(C)cc(OC(C)C)cc3C)c2)cc(-c2ccc(=O)[nH]n2)c1,XYSGUYBBGIDUBY-UHFFFAOYSA-N
rxn:5:197759:225514:223456,CCc1cc2ccc(-c3cccc4c3OCC3(CC3)CO4)c(C)c2nc1-c1ccc(=O)[nH]n1,PCWRMIGGMXAOHU-UHFFFAOYSA-N
rxn:5:199105:228747:223456,Cc1nc(-c2ccc(=O)[nH]n2)cc2ccc(-c3c(F)cccc3C#N)cc12,LZJYCSAMXXNKJQ-UHFFFAOYSA-N
rxn:5:194934:228204:228865,C#Cc1nc(-c2cnc(OCC)cn2)ccc1-c1cc(C)cc(C#N)c1F,CILOACYUOFVICM-UHFFFAOYSA-N
rxn:5:195464:226464:227026,COc1ccc2c(c1-c1cc(C)cc(-c3ccc(C#N)c(C4CC4)c3)c1C#N)OCCO2,YRVVHZQYTWTYNJ-UHFFFAOYSA-N
rxn:5:194934:223237:227960,C#Cc1nc(-c2ccncc2C2CCC2)ccc1-c1[nH]ncc1-c1ccccc1,RLSUIHDLIUWWDS-UHFFFAOYSA-N
rxn:5:182636:223112:228576,Cc1ccc(C#N)cc1-c1ccc(-c2c(C(C)C)ccc3[nH]ncc23)c2occc12,IXIYJJSVHXSSAB-UHFFFAOYSA-N
rxn:5:196765:228681:223456,Cc1cc(-c2ccnc(-c3ccc(=O)[nH]n3)c2)ccc1-c1ccnn1CC1CC1,UUOWIVYLIMIFEJ-UHFFFAOYSA-N
rxn:5:198670:227829:223375,Fc1cc(-c2cccc3c(-c4ccccc4C4CCC4)cncc23)c2cn[nH]c2c1,HJIICCZVXOKXAD-UHFFFAOYSA-N
rxn:5:197169:227317:223456,CC(C)(C)Oc1cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2OCC(C#N)=C3)ccn1,RPEDSNCYSLETLV-UHFFFAOYSA-N
rxn:5:198418:223319:228984,Cc1ccc(C)c(-c2noc3c(-c4cc(C)c5[nH]ncc5c4)cccc23)c1,LVUAPWGZZAJFIT-UHFFFAOYSA-N
rxn:5:198629:228780:223324,COc1c(F)cccc1-c1cnc(-c2cc(C)c3cn[nH]c3c2)c2ccccc12,YXMWRCZGLYABHA-UHFFFAOYSA-N
rxn:5:198670:226077:223245,COc1ccc2ccccc2c1-c1cncc2c(-c3ccc4[nH]ncc4c3OC)cccc12,ACRHRONANJMBAA-UHFFFAOYSA-N
rxn:5:180141:225809:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1ccc(-c2cc(F)ccc2OC2CCOC2)cc1,KTLXVRDKRNCOQI-UHFFFAOYSA-N
rxn:5:198418:223365:226922,Cc1cc(C2CC2)cc(C)c1-c1noc2c(-c3cc4[nH]ncc4cc3F)cccc12,QNIRDRCBRFVPMT-UHFFFAOYSA-N
rxn:5:194934:225853:223426,C#Cc1nc(-c2cccc(/C=N/O)c2)ccc1-c1ccc(-n2ccnc2C)cc1F,LWEVILBJVPAIIW-JFLMPSFJSA-N
rxn:5:194946:228666:226135,Cc1cc(C#N)c(C2CC2)cc1-c1cccc(-c2ccc3ocnc3c2)c1C#N,KGSRFNBYZKGNPK-UHFFFAOYSA-N
rxn:5:195464:227988:229248,Cc1cc(-c2cccc(C3CC3)c2F)c(C#N)c(-c2c(C)cnn2C)c1,NBBZXJIJMXBBNS-UHFFFAOYSA-N
rxn:5:195464:223343:227058,COc1ccc(C2CC2)cc1-c1cc(C)cc(-c2ccc3c(c2)NC(=O)C3)c1C#N,DLIYTHMVVQDTIJ-UHFFFAOYSA-N
rxn:5:194941:222417:226907,CC(C)c1[nH]c(=O)ncc1-c1ccc(C#N)c(-c2cccc3c2CCC32CC2)c1,OLZWQKPHZZLRFQ-UHFFFAOYSA-N
rxn:5:188409:227447:223380,NOCC#Cc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1-c1c(F)ccc(C2CC2)c1F,SIQZKEZSPNXKBO-UHFFFAOYSA-N
rxn:5:180882:223365:227501,C#Cc1cc(-c2cc3[nH]ncc3cc2F)ccc1-c1ccc(C=C[N+](=O)[O-])cc1,ZXVXKNFIKCLUES-UHFFFAOYSA-N
rxn:5:196677:223456:222998,O=c1ccc(-c2ccc(-c3cc(F)cc(C4CCCNC4)c3)c(N3CCCC3)c2)n[nH]1,NMRDIOIBNPOXSV-UHFFFAOYSA-N
rxn:5:180882:223365:227505,C#Cc1cc(-c2cc3[nH]ncc3cc2F)ccc1-c1ccc(/C=C/[N+](=O)[O-])cc1,ZXVXKNFIKCLUES-MDZDMXLPSA-N
rxn:5:198237:223324:227914,Cc1cc(-c2cc(C)c3cn[nH]c3c2)ncc1-c1ccccc1OC(C)C,NIYCUZXUDFVFOP-UHFFFAOYSA-N
rxn:2:130925:170616,COc1cccc(C)c1-c1ccc2c(c1)C(Nc1c(C)ccn3c(C(C)C)nnc13)CC(C)(C)O2,FJKIWJSLLLYQGM-UHFFFAOYSA-N
rxn:2:147486:77187,Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC1CC(c2ccc3c(c2)CCO3)C1,SEIPADMJZUAIIZ-UHFFFAOYSA-N
rxn:2:152191:100564,Cc1cc(C)c(Cn2[nH]c(=O)cc2NC(C)c2ccc3c(c2)OC2(CC2)CO3)cc1C,DHLGJSGPDRNRAW-UHFFFAOYSA-N
rxn:2:122310:163916,CCc1cc(NC(C)c2ccc(-c3cc(C)n[nH]c3=O)c(C)c2)cnn1,AIQYVPJDBDVKNT-UHFFFAOYSA-N
rxn:2:113387:166240,Cn1[nH]c(=O)c2cccc(NC3CCCc4c(-c5cccc(-c6nnco6)c5)cccc43)c21,LLTCAZOYCIKLMY-UHFFFAOYSA-N
rxn:2:139697:156397,COc1cc2c(c3ccccc13)CCCCC2Nc1cnnc2c(OC)cccc12,RFXODVVBIFVUBD-UHFFFAOYSA-N
rxn:2:73189:66933,CCCc1nonc1NC(CC)c1cc(C)c(OC(C)C)c(C)c1,VNWSAYPWGKQOIP-UHFFFAOYSA-N
rxn:2:125488:161725,CCc1c(C(C)Nc2cccn(CC(C)CC)c2=O)oc2c(C)cccc12,NVZINZKUOSFPKV-UHFFFAOYSA-N
rxn:2:134278:124774,Cc1cc(C)cc(C(CC(C)C)Nc2cc(C)c3nnnn3n2)c1,UAAYHXHENGFLMK-UHFFFAOYSA-N
rxn:2:114506:73581,O=c1cc(NC(c2cccc(C3CC3)c2)C2CC2)[nH][nH]1,NLUDGIOWCSFSQV-UHFFFAOYSA-N
rxn:2:77173:92817,CC(CCCc1ccc(-c2ccccc2)cc1)N[C@@H](C)Cc1nnn[nH]1,PNISAHFVZDMWTO-DJNXLDHESA-N
rxn:2:87213:169947,CCc1c(C(C)CC)n[nH]c1NC1c2ccccc2-c2ccc(OC)c3cccc1c23,UHQGMVCUVWJZME-UHFFFAOYSA-N
rxn:2:69594:171646,COc1ccc(-c2ccc3c(ccn3C)c2)cc1C(C)Nc1ccc(C(C)C)n(C2CC2)c1=O,RGEMYVNAHBXYEZ-UHFFFAOYSA-N
rxn:2:113387:164574,COc1ccccc1-c1cccc2c1CCCC2Nc1cccc2c(=O)[nH]n(C)c12,FMCUGUUFJMUNRA-UHFFFAOYSA-N
rxn:2:70047:85052,CCc1c(C(C)C(C)C)n[nH]c1NC(CC(C)CC(C)(C)C)c1ccco1,CAEZPBXCCHOVBI-UHFFFAOYSA-N
rxn:2:77753:111389,CCc1cc(C)c(C)cc1NC(c1cnn[nH]1)C1CC1,JHWZCAFGZHJCRL-UHFFFAOYSA-N
rxn:2:73951:169257,CCC(C)c1ccccc1-c1ccc(C(C)Nc2cn[nH]c(=O)c2)c2c1OCO2,BYYCLMADJGVMTH-UHFFFAOYSA-N
rxn:2:72054:168007,Cc1cc(C)c2c3c(n(C)c2c1)C(Nc1nnc(CC(C)C)cc1C)CCC3,VYSKHVXIAMPLNB-UHFFFAOYSA-N
rxn:2:153796:158214,CCc1cc(C(F)(F)c2nnn[nH]2)ccc1NC(C)c1ccc(C)c(-c2cccc3[nH]ncc23)c1,ORAHIOHNRBCJDJ-UHFFFAOYSA-N
rxn:2:93854:169258,Cc1ccc(C(C)Nc2cccn3nncc23)cc1-c1cccc2c1CCC2,CYKQEQMBOIPCMG-UHFFFAOYSA-N
rxn:2:156874:94059,CCOc1ccc(-c2nnnn2CC)cc1NC(CC)Cc1nccc2ccccc12,HECNJYXZKUPNMQ-UHFFFAOYSA-N
rxn:2:112460:80925,CCCC(C)Cn1cccc(NC(CC)c2nc3ccccc3n2CC)c1=O,WJPIVIZUYXPYDW-UHFFFAOYSA-N
rxn:2:147473:158272,CCc1ccc(Cn2[nH]c(=O)cc2NC(C)c2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1,QXSSKJJGCJHEGF-UHFFFAOYSA-N
rxn:2:138615:165577,CCCn1nnnc1NC(CC)c1cnc(N(C)Cc2ccccc2)c(C)c1,RIJHVMFMJBKTCG-UHFFFAOYSA-N
rxn:2:121000:122992,Cc1c(C2CCCCCC2)n[nH]c1NC1CCCC[C@@H]1C1CCCCC1,OLSNJOTZYAQQLF-VQCQRNETSA-N
rxn:2:153842:150169,Cc1cc(=O)[nH]nc1-c1ccc(NC(c2ccc(C(C)C)cc2)C(C)(C)n2cncn2)cc1,WHBURWIAMKQFFE-UHFFFAOYSA-N
rxn:2:125845:98737,COc1c(C)cc(C(Nc2n[nH]c(=O)c(=O)[nH]2)C(C)C)cc1C,RFFDGCHIKUDJHM-UHFFFAOYSA-N
rxn:2:125298:168588,CCC(Nc1cccn2c(C3CCC3)nnc12)n1nc2c(c1C(C)(C)C)C(=O)c1ccccc1-2,FUGZQCFXSDDQTC-UHFFFAOYSA-N
rxn:2:95462:170015,COc1cc(-c2cc(C(C)Nc3cnnc4[nH]nnc34)ccc2C)ccc1C,ATQSKUKFBNJZQX-UHFFFAOYSA-N
rxn:2:133078:80925,CCC(Nc1cccn(CC2CC(C)(C)C2)c1=O)c1nc2ccccc2n1CC,NJEOJDLUWSWZQO-UHFFFAOYSA-N
rxn:1:59986:22260,CC(C)c1cnoc1-c1cn(-c2c(Br)cc(Cl)cc2Br)nn1,WACGRBWJYYJUKR-UHFFFAOYSA-N
rxn:1:47367:5219,CCC(Cc1cn(CC(O)C(O)c2cc(Cl)cc(F)c2O)nn1)c1ccc(OC)cc1Cl,JCFCHRLWFHNTJO-UHFFFAOYSA-N
rxn:1:40941:5164,Cc1c(Br)cccc1C(C)Cc1cn(CC2(CC#N)CC2)nn1,PLABOLRTUIIXLT-UHFFFAOYSA-N
rxn:1:59968:3659,CC1(c2cn(C3=C(Br)C(=O)OC3)nn2)CCNC1,COIAKHNXNUAOCB-UHFFFAOYSA-N
rxn:1:59930:7829,N[C@@H]1COC[C@@H]1n1cc([B-](F)(F)F)nn1,WZLPPAFJGLVWRA-UHNVWZDZSA-N
rxn:1:62380:6033,CCOc1c(-c2cn([C@@H](C)c3ccccc3Br)nn2)cnn1C(C)(C)C,PRFHLXUTVGVTPA-ZDUSSCGKSA-N
rxn:1:59819:31405,O=C(O)c1ccc(Br)c(-n2cc(-c3cc(F)cc(Cl)c3Br)nn2)c1,REYSTOVCNKEQOV-UHFFFAOYSA-N
rxn:1:52344:8807,CC(Cl)c1cn(CCC2CC2c2cc(Br)cc(Br)c2O)nn1,DWILZPBMVKUEHZ-UHFFFAOYSA-N
rxn:1:57740:1398,CCC(O)(C=CCl)c1cn(CCCc2cc(Cl)cc(F)c2O)nn1,NMFFXGOMPHCFJG-UHFFFAOYSA-N
rxn:1:62374:6033,CCOc1c(-c2cn([C@H](C)c3ccccc3Br)nn2)cnn1C(C)(C)C,PRFHLXUTVGVTPA-CYBMUJFWSA-N
rxn:1:59819:531,O=C(O)c1ccc(Br)c(-n2cc(-c3cc(Cl)c(F)cc3Br)nn2)c1,PHZMETNCGUJJTE-UHFFFAOYSA-N
rxn:1:42053:3658,Cc1n[nH]c(N)c1C#CCn1cc([I+]c2ccccc2)nn1,CQHNXHGDNWIRGE-UHFFFAOYSA-N
rxn:1:60109:16352,N=P(N)(Cl)n1cc(-c2cnn(-c3ccc(F)cc3Br)c2CC2CCC2)nn1,MWHXHALKCJBUMU-UHFFFAOYSA-N
rxn:1:63465:18290,O[C@@H]1CCC[C@H]1n1cc(-c2nn(-c3ccc(I)cc3)cc2C2CCC2)nn1,FMMXRNBHTSIDLP-RTBURBONSA-N
rxn:1:58951:2168,CNC1(C(=O)c2cn(CCCCc3cccc(Br)c3O)nn2)CCCC1,SIHJUANUCILBQR-UHFFFAOYSA-N
rxn:1:65609:39850,NC(c1cn(-c2c(Br)cc(Br)cc2Br)nn1)c1ccco1,PPWHLJBHNJUWIM-UHFFFAOYSA-N
rxn:1:42109:5290,CCCc1nnnn1Cc1cn(CC#Cc2cccc(Cl)c2Cl)nn1,AZOFHPNOSCSNMN-UHFFFAOYSA-N
rxn:1:45202:20786,CCN1C(=O)C(Cl)=C(n2cc(-c3cc(C4CC4)nn3Cc3ccccc3I)nn2)C1O,ZRMIIYJBGOVMAN-UHFFFAOYSA-N
rxn:1:51165:18290,O[C@H]1CCC[C@H]1n1cc(-c2nn(-c3ccc(I)cc3)cc2C2CCC2)nn1,FMMXRNBHTSIDLP-MOPGFXCFSA-N
rxn:1:51156:22852,CCCc1nn(-c2cncc(-c3cn([C@H]4CCC[C@H]4OC(=O)Cl)nn3)c2)c(Cl)c1Br,AWYAJIRAKAQUFZ-JKSUJKDBSA-N
rxn:1:47673:14232,Cc1c(I)cccc1-c1cn(CC(O)C(O)c2cc(Cl)cc(C=O)c2O)nn1,RVZUYEVFEGBCLQ-UHFFFAOYSA-N
rxn:1:47106:21555,Cc1ccc(F)c(Cn2nc(CC(C)C)cc2-c2cn(CC(O)C(O)c3ccc(N)cc3Cl)nn2)c1Br,LSKJRKGJPNYJDY-UHFFFAOYSA-N
rxn:1:59879:3038,Cc1ccc(Br)cc1C1(c2cn(-c3c(C)cc(Cl)cc3Br)nn2)CC1,YMDYRYFNHCMURH-UHFFFAOYSA-N
rxn:1:47895:22923,O=C(O)c1c(F)ccc(C(O)C(O)Cn2cc(-c3cncc(-n4nc(C5CNC5)c(I)c4I)c3)nn2)c1F,VQFMQMWWULAQDV-UHFFFAOYSA-N
rxn:1:61592:34625,Cc1cc(I)ccc1C(=O)Nc1ccc(-c2cn([C@@H](CCl)[C@H](O)CCl)nn2)nc1,WDPKRLACVLYIAY-ZWKOTPCHSA-N
rxn:1:59879:23681,CCC(C=CCl)(OC(N)=O)c1cn(-c2c(C)cc(Cl)cc2Br)nn1,VLZCQBXZCKGOLC-UHFFFAOYSA-N
rxn:1:61877:846,FC1(F)CNCCC1Cn1cc(Cn2cc(I)cn2)nn1,XNRAIQOHOINKTC-UHFFFAOYSA-N
rxn:1:62688:31659,O=C1C[C@H](O)[C@](CO)(c2cn(-c3cc(I)cc(I)c3I)nn2)O1,XNSMYDAYZXSWPU-GWCFXTLKSA-N
rxn:1:45337:48,N#Cc1cn(Cc2cn(-c3cc4cccc(Cl)c4oc3=O)nn2)nc1Br,QTCDJDAYRLSNPC-UHFFFAOYSA-N
rxn:2:133962:80634,Cc1c(CC(C)C(C)(C)C)n[nH]c1NC(CC1CC1)c1ccncc1,QSBYECMKLYMACZ-UHFFFAOYSA-N
rxn:2:136355:151553,Cc1n[nH]cc1-c1ccc2c(c1)C(Nc1cccc(-c3ccc(=O)[nH]n3)c1)CCC2(C)C,DFXVTVRTDOESGA-UHFFFAOYSA-N
rxn:2:110192:109244,COc1cccc2cc(NC(c3cn[nH]c3)C(C)C)cnc12,MUBQAMPUGRFBFE-UHFFFAOYSA-N
rxn:2:77903:91421,CCc1c(CC2CCCC2)n[nH]c1NC1c2cncn2CC1(C)C,WSQWESYJFARQOH-UHFFFAOYSA-N
rxn:2:91847:95116,Cc1c(CC2CCCC2)n[nH]c1NC1CCCCC12CCCCO2,SNHKNDIAHJEROM-UHFFFAOYSA-N
rxn:2:141847:173227,Cc1cc(Oc2ccc(C(C)Nn3cnnn3)cc2)ccc1C(C)C,HUSBECTXFAXVQK-UHFFFAOYSA-N
rxn:2:82441:110743,CCCOc1ccc(NC(C)c2cc(C)c(OC)c(C)c2)cc1-n1cnnn1,MCNPANXUAXYSIR-UHFFFAOYSA-N
rxn:2:84428:112249,CCc1cc(CC)c(C(CC)Nc2cncc3nnn(C)c23)c(CC)c1,GWHLGMSQBSRTNN-UHFFFAOYSA-N
rxn:2:74533:88550,Cc1ccc(CCC(Nc2cccc3cn[nH]c(=O)c23)C2CC2)c(C)c1,UJJJYNDJJPNBGF-UHFFFAOYSA-N
rxn:2:153575:160201,CCc1c(C)nn(-c2ccc(C(C)Nc3cc(=O)[nH]n3C(C)c3ccc(OC)cc3)cc2)c1C,WYBMFSIJBDLJEQ-UHFFFAOYSA-N
rxn:2:137744:169560,CCc1cccc2c(C(CCC(C)C)Nc3cc(=O)[nH]n3CC3CC3)c[nH]c12,LRNRKNOKMCDPLX-UHFFFAOYSA-N
rxn:2:97543:170143,CC(CCc1ccc(-c2ccccc2C(C)C)cc1)NCCc1nnn[nH]1,MCTMMFJHJNIZGH-UHFFFAOYSA-N
rxn:2:99137:170620,CCn1nnnc1-c1ccnc(NC(C)c2ccc(-c3cc4ccc(OC)cc4[nH]3)cc2OC)c1,MKZPVDKFKMSUQY-UHFFFAOYSA-N
rxn:2:108599:144917,CCC(CC)c1nnc2c(NC3CCOc4ccc(-c5ccc(C)cn5)cc43)nccn12,KIWHHVMUJTVHJG-UHFFFAOYSA-N
rxn:2:157363:151136,COc1c(C)cc(Cn2[nH]c(=O)cc2NC(C)c2cc3cc(-c4cc[nH]c4)ccc3o2)cc1C,SUTJXWQAYWLXSO-UHFFFAOYSA-N
rxn:2:74989:158141,CCCn1nnnc1-c1ncccc1NC(CC)c1cc2c(C)cc(=O)oc2c(C)c1OC,MTBXFNFKOZQOGF-UHFFFAOYSA-N
rxn:2:106664:81380,COc1ccc(C)c(-n2cc(C)c(NC(c3cn[nH]c3)C(C)(C)C)n2)c1,PTTDKQPKXAZWRG-UHFFFAOYSA-N
rxn:2:114206:168588,CCC(Nc1nccn2c(C(C)C)nnc12)n1nc2c(c1C(C)(C)C)C(=O)c1ccccc1-2,OQSCESCYUFJPCW-UHFFFAOYSA-N
rxn:2:109483:83450,COc1cccc(-c2ccco2)c1C(C)Nc1cnccc1-c1nnnn1CC(C)C,YREUIKNQQFVNPT-UHFFFAOYSA-N
rxn:2:114506:171970,COc1ccc(C(C)Nc2cc(=O)[nH][nH]2)cc1-c1cc2c(OC)cccc2[nH]1,SMQAPSLVTGNEFF-UHFFFAOYSA-N
rxn:2:161942:167198,CCc1cc(NC(C)c2ccc(-c3ccc4c(=O)nc[nH]c4c3)c(C)c2)n2ncc(C3CC3)c2n1,IMPXYZIFTGLFIO-UHFFFAOYSA-N
rxn:2:74533:89673,Cc1ccc(C)c(CCC(Nc2cccc3cn[nH]c(=O)c23)C2CC2)c1,BXAFKGNEBNQTGC-UHFFFAOYSA-N
rxn:2:74533:132188,Cc1cccc(CCC(Nc2cccc3cn[nH]c(=O)c23)C2CC2)c1C,JGELUSMCEUNTBT-UHFFFAOYSA-N
rxn:2:134719:79474,CCCc1nnnn1-c1ccc(C)cc1NC(C)c1ccccc1OC(C)C,WQODTZXEECNYSB-UHFFFAOYSA-N
rxn:2:153842:68690,Cc1cc(=O)[nH]nc1-c1ccc(NC2CCCC3(CCC3)n3nccc32)cc1,KEHMSESITGNPHE-UHFFFAOYSA-N
rxn:2:95030:162975,Cc1cc(C(C)Nc2cccc3c(=O)[nH]ncc23)ccc1-c1c(C)nn2cccnc12,QUTOMTRTEQTJRF-UHFFFAOYSA-N
rxn:2:153315:81380,Cc1ccc(OCCn2cc(NC(c3cn[nH]c3)C(C)(C)C)cn2)cc1C,UOLODZJDSSKLJN-UHFFFAOYSA-N
rxn:4:210458:225196,Cc1ccc2c(Cl)c(C#N)cnc2c1-c1cc(Cl)c(F)c(OC2CCCC2)c1,VYAWKVZBRAZLOW-UHFFFAOYSA-N
rxn:4:222298:228015,O=c1c2nnn(-c3ccccc3)c2ncn1Cc1nc(-c2ccc(-c3cccc(Cl)c3C3CC3)cc2)no1,HPILEHADSMYBDP-UHFFFAOYSA-N
rxn:4:182552:224146,Cc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1-c1c(C)ccc(F)c1Cl,BMLSENJHLHPQPU-UHFFFAOYSA-N
rxn:4:178754:226879,O=C(c1ccc(Cl)cc1-c1cnn(-c2ncc(Cl)cn2)c1)C(F)(F)F,JYYVTGGBNHCOLZ-UHFFFAOYSA-N
rxn:4:212071:225288,Cc1cc(-c2ccc(OC(C)C)cc2C(F)(F)F)cc2[nH]nc(Cl)c12,XJRRVEPIDOBYAY-UHFFFAOYSA-N
rxn:4:191592:224309,COC(=O)c1nc(Cl)c(-c2c(Cl)ccc(O[Si](C)(C)C(C)(C)C)c2F)cc1F,TZACDYUVAVZKPO-UHFFFAOYSA-N
rxn:4:187170:227112,COc1cc(N(C(C)C)C(C)C)ccc1-c1cc(Cl)c(C2CC2)cc1C,NCNCKAYXFKWYQW-UHFFFAOYSA-N
rxn:4:183613:223011,Cc1cc(OCCCCC#N)cc(C)c1-c1cc2[nH]ncc2cc1OC(C)C,RAWIUHDIPTYSMH-UHFFFAOYSA-N
rxn:4:202978:225762,CC(C)COc1cc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)cc(Cl)c1F,MWMMEULVHVPQBQ-UHFFFAOYSA-N
rxn:4:218057:228716,Cc1cc(-c2cc(Cl)cc3n[nH]nc23)cnc1C#N,ZTORDKXPGHNSQJ-UHFFFAOYSA-N
rxn:4:210209:223049,COc1cc(-c2ccc(C(=O)NC3CC3)cc2F)cn2ncc(Cl)c12,OFOBUNKPQNJGRV-UHFFFAOYSA-N
rxn:4:189723:223422,CN(C(=O)c1ccc(-c2ccc(/C=N/O)cc2)c(Cl)c1)c1ccccc1,FCPJLGKJQLFRKY-OEAKJJBVSA-N
rxn:4:207260:228937,COC(=O)c1n[nH]c2cc(-c3c(F)cnc(Cl)c3C)cc(F)c12,HEAGBAMKJRBGPY-UHFFFAOYSA-N
rxn:4:201298:223376,CCC(CC#N)c1cccc(-c2c(Cl)ccc3[nH]ncc23)n1,WDVRDQKVXFHCEB-UHFFFAOYSA-N
rxn:4:218139:228147,CCCc1cc(-c2cc3nn[nH]c3cc2Cl)cnc1Cl,QPYRXNJGALYEJE-UHFFFAOYSA-N
rxn:4:220574:226607,CC(C)Oc1cc(Cl)cc(-c2cccc(N=[N+]=[N-])n2)c1F,HHLDRKAUSJWVAI-UHFFFAOYSA-N
rxn:4:208152:227254,CCCOc1ccc(-c2cnc([N+](=O)[O-])cc2Cl)cc1Cl,MJMKLUCETHMFEF-UHFFFAOYSA-N
rxn:4:208245:226023,O=[N+]([O-])c1cc(Cl)[n+]([O-])cc1-c1ccc(Cl)c(OCC(F)F)c1F,BHZDJNSOCYHQHQ-UHFFFAOYSA-N
rxn:4:207138:228938,COC(=O)c1n[nH]c2cc(-c3c(C)cnc(Cl)c3F)ccc12,GHOAMNOXOAOAFS-UHFFFAOYSA-N
rxn:4:215356:227441,CCn1nc(-c2cnc(C3CCC3)c(Cl)c2)cc1[N+](=O)[O-],KDMLBRNFRNFRSY-UHFFFAOYSA-N
rxn:4:207267:228937,COC(=O)c1n[nH]c2cc(-c3c(F)cnc(Cl)c3C)c(F)cc12,QFHPIMKRJJWKFP-UHFFFAOYSA-N
rxn:4:198546:226482,COCCOc1ncc(-c2c(F)cc(Cl)c3[nH]ccc23)cc1C,ZHYMJIDHILHTAG-UHFFFAOYSA-N
rxn:4:191679:226188,CCOc1nc(Cl)ccc1-c1cc(C)c([Si](C)(C)C)cc1C,PMJMTGSPLXBJMZ-UHFFFAOYSA-N
rxn:4:178768:228310,CCCc1nc(Cl)ncc1-c1ccc(Cl)c(C(=O)C(F)F)c1F,RHCXSUVDPHYZKF-UHFFFAOYSA-N
rxn:4:207138:228937,COC(=O)c1n[nH]c2cc(-c3c(F)cnc(Cl)c3C)ccc12,SGIXJSJKGVJUJN-UHFFFAOYSA-N
rxn:4:182507:224146,Cc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1-c1c(C)cccc1Cl,QIKDUOVJQKTVJD-UHFFFAOYSA-N
rxn:4:208300:223371,Cc1cc(-c2cc(Cl)cc3[nH]ncc23)cnc1C#N,PXLYDSVOGFODPV-UHFFFAOYSA-N
rxn:4:218934:228984,CCOc1ccc(-c2n[nH]cc2-c2nc(-c3ccc(-c4cc(C)ccc4C)cc3)no2)cc1Cl,CTZFXJLUVLRLFV-UHFFFAOYSA-N
rxn:4:182440:224146,Cc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1-c1ccccc1Cl,QVUZILCFRLEZDC-UHFFFAOYSA-N
rxn:4:181867:226221,Cc1c(Cl)c(-c2ccc([Si](C)(C)C)c(F)c2F)cc2cccnc12,RVRUXGNVZZFPIP-UHFFFAOYSA-N
rxn:4:182457:224146,Cc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1-c1c(F)cccc1Cl,KUJSPFFFMCOFAF-UHFFFAOYSA-N
rxn:4:218393:226352,Cc1cc(-c2nc3c(Cl)nccc3n2C)c(Cl)cc1OC(C)C,HCWVHWNPDZGDOK-UHFFFAOYSA-N
rxn:4:207260:228938,COC(=O)c1n[nH]c2cc(-c3c(C)cnc(Cl)c3F)cc(F)c12,BEBFGAUIVQQKLW-UHFFFAOYSA-N
rxn:4:195175:223257,CONC(=O)c1ccc(-c2c(F)cc([N+](=O)[O-])cc2Cl)cc1,NNHLGTRCBJMBMJ-UHFFFAOYSA-N
rxn:4:217666:226354,COc1cc(-c2cn(C(C)C)c3ncnc(Cl)c23)c(Cl)c(C2CC2)c1,UNDJAYSNJUVARV-UHFFFAOYSA-N
rxn:4:217296:226021,N#Cc1n[nH]c2cc(-c3cc(Cl)ccc3OCC(F)(F)F)cc(Cl)c12,AKWPSYYZOJIRBG-UHFFFAOYSA-N
rxn:4:220564:226737,N#Cc1cc(-c2n[nH]c([N+](=O)[O-])n2)ccc1C(F)(F)F,CTRRNNNTUSJXML-UHFFFAOYSA-N
rxn:4:205636:228642,Cc1cc(Cl)c(-c2cnc(OC3CCOC3)cn2)cc1C,DLQKXBKRWCYMAF-UHFFFAOYSA-N
rxn:4:192443:228891,N#Cc1c(Cl)cncc1-c1cc(F)c(Cn2ccoc2=O)c(F)c1,ZIGGNSIJXBOKNI-UHFFFAOYSA-N
rxn:4:212259:225011,Cc1c(-c2cccc(C3(C#N)CCCC3)c2F)ccc2c(Cl)ncnc12,VAMZPLHJJMZWSC-UHFFFAOYSA-N
rxn:4:212259:225082,Cc1c(-c2cc3nc(C)n(C(C)C)c3cc2F)ccc2c(Cl)ncnc12,PHKLPYLUHAQZGV-UHFFFAOYSA-N
rxn:4:197724:225127,Cc1cc(-c2ccc3c(c2)C(=O)C(=O)N3C(C)C)c(F)c(OCC(C)C)c1F,LIUWQUCRWXYBRV-UHFFFAOYSA-N
rxn:4:210028:226348,CC(C)(C)Oc1ccc(-c2cccc3c(Cl)c(C#N)cnc23)c(Cl)c1,MHQKTKSPQASLKS-UHFFFAOYSA-N
rxn:4:220564:222577,Cc1ccc(NC(=O)c2ccc(-c3n[nH]c([N+](=O)[O-])n3)cc2)cc1Cl,MXLZAIRYARIWDT-UHFFFAOYSA-N
rxn:4:186753:228022,COc1cc(CN(C)C2CC2)ccc1-c1cc(Cl)ccc1C(C)C,SEIBUZLKXPJRQV-UHFFFAOYSA-N
rxn:4:217221:223368,O=[N+]([O-])c1ccc(-c2ccc(Cl)c3[nH]ncc23)c2nonc12,KZVJPSZQDPDNKM-UHFFFAOYSA-N
rxn:4:180901:227793,C#Cc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)c1F,ZKCQVOCFMSMRCD-UHFFFAOYSA-N
rxn:4:216432:227112,Cc1cc(C2CC2)c(Cl)cc1-c1nc(C)c([N+](=O)[O-])[nH]1,LSBKXSGOBWPUHE-UHFFFAOYSA-N
rxn:4:208156:226356,COc1cc(-c2ccc([N+](=O)[O-])c(Cl)n2)c(Cl)cc1C1CC1,HBYHJPRHXZBSNN-UHFFFAOYSA-N
rxn:4:220570:225670,Cn1nc(-c2cccc(-c3cccc(Cl)n3)c2)nc1[N+](=O)[O-],AGSFFNOZDYXPAH-UHFFFAOYSA-N
rxn:4:221576:225861,Cc1cnn(-c2ccc(-c3nc([N+](=O)[O-])nn3CC#N)c(Cl)c2)c1,AIUCAJRNNFPVTA-UHFFFAOYSA-N
rxn:4:208152:224600,Cc1ccc(-c2cc(F)c(-c3cnc([N+](=O)[O-])cc3Cl)cc2F)cc1,HHHHDEVVJCQKHA-UHFFFAOYSA-N
rxn:4:217478:224814,O=[N+]([O-])c1cnc2nc(-c3ccc(-n4cccn4)cc3C(F)(F)F)ccc2c1Cl,DRXKKNAIWONXOX-UHFFFAOYSA-N
rxn:4:202382:226337,CCOC(=O)c1cnc2c(-c3cc(C4CC4)cc(C#N)c3Cl)cc(C#N)cc2c1Cl,IMEYDRLQFUXBSW-UHFFFAOYSA-N
rxn:4:209969:225311,O=[N+]([O-])c1cc(-c2cc(C(F)(F)F)c(C3CC3)cc2Cl)c2cc[nH]c2c1,PWEUZMJSJZVYAG-UHFFFAOYSA-N
rxn:4:191628:223385,O=[N+]([O-])c1cc(Cl)c(-c2cc(C=NO)ccc2Cl)c(C(F)(F)F)c1,JFQKMPPCOMTEIK-UHFFFAOYSA-N
rxn:4:191940:226340,Cc1c(C#N)cc(C(F)F)cc1-c1cc(C#N)cc(C2CC2)c1Cl,UBBWDNXZANXZKB-UHFFFAOYSA-N
rxn:4:182406:223366,Clc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc2[nH]ncc12,MIYRNJIXLJELPT-UHFFFAOYSA-N
rxn:4:208159:224644,O=[N+]([O-])c1ncc(Cl)cc1-c1ccc(Cl)c(OCc2cccnc2)c1,BMFBMAHHTUOAAE-UHFFFAOYSA-N
rxn:4:201632:227569,CCOC(=O)C1(C)CC(c2ccc(-c3c(OC)ccc(F)c3OC)cn2)=NO1,BFCMXRUSVXEMDL-UHFFFAOYSA-N
rxn:4:175038:229151,C#Cc1cc(F)c(OCC2CC2)c(-c2cnc(C#N)cn2)c1,JLUXIFYTRMRDNW-UHFFFAOYSA-N
rxn:4:194706:222948,CC(C)(C)[Si](C)(C)n1ccc2ccc(-c3cnc(N4CCC(O)CC4)nc3Cl)cc21,LNVRVZADNJJLLG-UHFFFAOYSA-N
rxn:4:210859:222400,CC(C)(C)n1ncc2c(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)cc(F)cc21,RRWHNGBSNKZUMU-UHFFFAOYSA-N
rxn:4:218450:222497,Cc1nc2c(Cl)[nH]cnc-2c1-c1ccc(NC(=O)OCc2ccccc2)c(Cl)c1,TWMONNDSCDMTGJ-UHFFFAOYSA-N
rxn:4:218139:225603,N#CC1(c2cccc(-c3cc4nn[nH]c4cc3Cl)c2F)CCC1,MUCOTWGUTHHEMU-UHFFFAOYSA-N
rxn:4:188174:228950,O=[N+]([O-])c1cc(-c2c(Cl)ccc(F)c2F)c(F)cc1OC(F)F,XYOFNJVSPYPEKI-UHFFFAOYSA-N
rxn:4:205040:227030,N#Cc1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2C#N)c(C2CC2)c1,WOATUARLIABEHB-UHFFFAOYSA-N
rxn:4:181922:227501,C[Si](C)(C)c1c(F)c(F)c(-c2ccc(C=C[N+](=O)[O-])cc2)c(F)c1F,MAKURYZOVNGLCF-UHFFFAOYSA-N
rxn:4:191624:228731,N#Cc1c(Cl)cccc1-c1cc([N+](=O)[O-])c(F)c(C(F)(F)F)c1,IUQGUADZAOCNAN-UHFFFAOYSA-N
rxn:5:195464:227337:227026,Cc1cc(-c2ccc(C#N)c(C3CC3)c2)c(C#N)c(-c2cc(F)ccc2OC(C)C)c1,VNUGKPCCAKOUQS-UHFFFAOYSA-N
rxn:5:182846:226037:223456,COc1c(C(F)(F)F)ccc(-c2cc3c(c(-c4ccc(=O)[nH]n4)c2)C(=O)CC3)c1F,YHNSLDSSFKQUTA-UHFFFAOYSA-N
rxn:5:196081:223324:223324,Cc1cc(-c2cnc(-c3cc(C)c4cn[nH]c4c3)c(C(C)C)c2)cc2[nH]ncc12,LOMWZWWEXBTCHR-UHFFFAOYSA-N
rxn:5:179548:223248:226670,CCOc1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(C)c1-c1cc(F)cc(-n2cccn2)c1,IINRHSJDNKZXIF-UHFFFAOYSA-N
rxn:5:179551:223324:228514,CCOc1ccc(-c2cc(C)c3cn[nH]c3c2)c(C)c1-c1cccc(C2CC2)c1,LNNJNERXRQLCPH-UHFFFAOYSA-N
rxn:5:197761:223456:229147,COCn1ccc(-c2cc3c(C(C)C)ccc(-c4ccc(=O)[nH]n4)c3cn2)n1,XNUJCSKXWAYSRX-UHFFFAOYSA-N
rxn:5:182710:226059:223456,CC(C)c1ccc(-c2cc3c(c(-c4ccc(=O)[nH]n4)c2)OCC3=O)c(C(C)C)c1,NGLUGKSCLSHIPK-UHFFFAOYSA-N
rxn:5:182891:228112:227997,COc1ccc(C#N)cc1-c1cccc2c1CCC2c1cc(C2CC2)ccc1F,QZAQTLIKNQVMKS-UHFFFAOYSA-N
rxn:5:195526:227329:227779,CCc1nc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1-c1cc(C(C)=O)ccc1OC,NLOSBOAESTUPAI-UHFFFAOYSA-N
rxn:5:198685:226028:223456,Cc1cc2oc(-c3ccc(=O)[nH]n3)nc2cc1-c1ccc(C(F)(F)F)c(C#N)c1F,XYSNEDQTEGTBFM-UHFFFAOYSA-N
rxn:5:194936:228711:227985,C#Cc1ncc(-c2cc(C)cnc2C#N)cc1-c1ccc(F)c(C(C)C)c1,QGCDCTNMMALLDQ-UHFFFAOYSA-N
rxn:5:180142:223144:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccc(N3CCC(O)C3)cc2)c1,AEKISZKUJVWYFR-UHFFFAOYSA-N
rxn:5:195315:229292:226134,COc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1ccoc1C,PPAZKHGTKPRBJG-UHFFFAOYSA-N
rxn:5:194936:226326:227150,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)cc1-c1cc(C)c2c(cnn2C)c1,OVYHIDLJJXTKPU-UHFFFAOYSA-N
rxn:5:194934:228252:228918,C#Cc1nc(-c2cnccc2C(F)F)ccc1-c1c(OC)ccc(C)c1F,LJJYIVZEHYKLLW-UHFFFAOYSA-N
rxn:5:194934:228774:227025,C#Cc1nc(-c2cc(C3CC3)cnc2CC)ccc1-c1c(F)cccc1OC,KLSVDJPWCKDUHH-UHFFFAOYSA-N
rxn:5:195464:228721:227026,Cc1cc(-c2ccc(C#N)c(C3CC3)c2)c(C#N)c(-c2ccnn2C(C)(C)C)c1,XBJYUNRGRGKFFP-UHFFFAOYSA-N
rxn:5:197844:223456:226209,COc1ccc(-c2ccc3c(c2)N=C(c2ccc(-c4ccc(=O)[nH]n4)cc2)CO3)c2cccnc12,HYQKTIVAAAFLIH-UHFFFAOYSA-N
rxn:5:195914:229241:223456,Cc1c(-c2ccc(-c3cc(-c4ccc(=O)[nH]n4)on3)cc2)cnn1C,DHBWZCGHEVGTRS-UHFFFAOYSA-N
rxn:5:188961:223456:223164,CC(C)COc1ncc(-c2ccc(=O)[nH]n2)cc1-c1cc(F)c(F)c(NC2CC2)c1,ZOFUJXVKHGCLES-UHFFFAOYSA-N
rxn:5:180023:226957:223456,Cc1ncc(-c2cc(Cc3ccccc3)cc(-c3ccc(=O)[nH]n3)c2)c2ccccc12,VGCGWNJCLZKXAH-UHFFFAOYSA-N
rxn:5:181409:223369:228512,CC#Cc1cccc(-c2cc(-c3cc(F)c4cn[nH]c4c3)ccc2C2CC2)c1,GVIJJBRMGWKDAG-UHFFFAOYSA-N
rxn:5:194934:228252:225938,C#Cc1nc(-c2cc(C(F)(F)F)ncc2C2CC2)ccc1-c1c(OC)ccc(C)c1F,HEWVWIRQOTVZOQ-UHFFFAOYSA-N
rxn:5:195606:223456:223337,Cc1c(-c2cc3cc[nH]c3cc2F)cc(-c2ccc(=O)[nH]n2)cc1[N+](=O)[O-],GYVZDTXYVMAJAL-UHFFFAOYSA-N
rxn:5:195917:223456:227566,COc1ccc(-c2ccc(-c3ncc(-c4ccc(=O)[nH]n4)o3)cc2)c(OC)c1F,IIOZTZDJLHPORD-UHFFFAOYSA-N
rxn:5:195528:223456:227759,CCc1cnc(-c2ccc(=O)[nH]n2)cc1-c1c(F)cc(F)c(OC)c1F,BSPHLDISNISJRO-UHFFFAOYSA-N
rxn:5:179173:223324:227978,CO/C=C/c1c(-c2cc(C)c3cn[nH]c3c2)cccc1-c1cc(C(C)C)ccc1F,PRRSMLAGXIVIIA-ZHACJKMWSA-N
rxn:5:179551:223456:226036,CCOc1ccc(-c2ccc(=O)[nH]n2)c(C)c1-c1cc(C(F)(F)F)cc(F)c1OC,RXAOACCOEDPYLG-UHFFFAOYSA-N
rxn:5:194934:228252:226588,C#Cc1nc(-c2cc(OC3CCC3)ncc2F)ccc1-c1c(OC)ccc(C)c1F,FSFRTNCLMJXKJH-UHFFFAOYSA-N
rxn:5:192966:228057:223456,Cc1nc2cc(-c3cnc(Oc4ccc(-c5ccc(=O)[nH]n5)cc4)cc3C)ccc2o1,NYFSYHXHVBTDFX-UHFFFAOYSA-N
rxn:5:191336:223456:226081,COc1ccc2c(-c3cc(CC#N)cc(-c4ccc(=O)[nH]n4)c3)cccc2c1,QUWFPCFMLPRDIA-UHFFFAOYSA-N
rxn:5:193542:223248:226945,Cc1cc(-c2c(CN3CCCCC3)cccc2-c2cnc3[nH]c(=O)ccc3c2)c2ncccc2c1,DQRXRJDFJQFZIH-UHFFFAOYSA-N
rxn:5:194934:223315:226401,C#Cc1nc(-c2cccc(-c3cnccn3)c2)ccc1-c1c(C)ccc2[nH]ncc12,PDLCMGHBLJNHJK-UHFFFAOYSA-N
rxn:5:197761:223456:225630,Cc1cc(C)n(-c2ccc(-c3cc4c(C(C)C)ccc(-c5ccc(=O)[nH]n5)c4cn3)cc2)n1,RKUFSACTYMFFRE-UHFFFAOYSA-N
rxn:5:179548:223248:225851,CCOc1c(-c2cnc3[nH]c(=O)ccc3c2)ccc(C)c1-c1cc(F)cc(-n2ccnc2C)c1,VQEHHVOOGBGKLY-UHFFFAOYSA-N
rxn:5:192951:223456:227102,COc1cc(-c2ccnc(-c3cc(C(C)(C)C)ccc3F)c2)cc(-c2ccc(=O)[nH]n2)c1,VAGFPWVRXIAPFN-UHFFFAOYSA-N
rxn:5:182892:226391:223456,Cc1nccn1-c1ccc(-c2ccc3c(c2)CCC3c2ccc(=O)[nH]n2)cc1,BBYYCHMBWGOJQG-UHFFFAOYSA-N
rxn:3:60338:2582:81937,CCC(CC)C(NC(=O)c1ccc(C(F)(F)F)c(-n2cc(C3(CF)CC3)nn2)c1)c1ccc2c(c1)COC2,FIJNZHGXMOXZFT-UHFFFAOYSA-N
rxn:3:50708:18547:142033,CONC(=O)c1ccc(C2C(Cn3cc(-c4nn(C(C)C(C)(C)C)cc4C(C)C)nn3)C2(F)F)c(C)c1,IXIHTVVBGKXMFL-UHFFFAOYSA-N
rxn:3:60338:32277:112705,Cc1ccc(C)c(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cc(F)c(C)cn4)nn3)c2)c1,VEEPKMFTFRNQIX-UHFFFAOYSA-N
rxn:3:62819:6614:84681,N#Cc1cnn2ccn(Cc3cn(Cc4ccc(C(=O)NCC5(C6CC6)CC5)cn4)nn3)c12,IYOGOZFQLKHZKB-UHFFFAOYSA-N
rxn:3:59818:2092:115575,CCC1(NC(=O)c2cc(-n3cc(C(C)C4CC4)nn3)ccc2F)CCOc2ccccc21,FZWRRANTXLLAMM-UHFFFAOYSA-N
rxn:3:60340:808:132901,Cc1cc(C(=O)NCCC2CC2Cc2ccccc2)ccc1-n1cc(CCCF)nn1,UWVZVRXMXSUHIA-UHFFFAOYSA-N
rxn:3:59818:2092:70612,Cc1cccc(C2(NC(=O)c3cc(-n4cc(C(C)C5CC5)nn4)ccc3F)CC2)c1C,RUFIBGAVTBSRGY-UHFFFAOYSA-N
rxn:3:62819:9305:86332,CC1(C)CC1(Cc1ccccc1)NC(=O)c1ccc(Cn2cc(-c3cc(F)ccc3F)nn2)nc1,RBMLVUOWCNXTMS-UHFFFAOYSA-N
rxn:3:60338:2758:118528,COc1ccc2c(c1)CC(CC(C)NC(=O)c1ccc(C(F)(F)F)c(-n3cc(CC(F)F)nn3)c1)CC2,WPMICEXKCMWYFN-UHFFFAOYSA-N
rxn:3:59820:2758:83418,CCCc1oc(C)cc1C(NC(=O)c1cc(-n2cc(CC(F)F)nn2)cc(C(F)(F)F)c1)c1ccccc1,HGEIPJBTXAMSJG-UHFFFAOYSA-N
rxn:3:47746:2648:164048,CC(C)(c1cn(-c2c(F)cc3c(=O)c(C(=O)Nc4cccc(Cc5ccc6c(c5)CCCO6)c4)cn(C4CC4)c3c2F)nn1)C1CCCC1,DVOPWBBPVXJXPF-UHFFFAOYSA-N
rxn:3:50803:11968:129581,CCOc1cccc(CCNC(=O)c2ccc(-n3cc(CC4CC4)nn3)cc2)c1,PKNDGHQVIFUDGW-UHFFFAOYSA-N
rxn:3:59842:31762:80661,Cc1ccc(C)c(CC(C)(C)NC(=O)[C@H]2CC=C[C@H](n3cc(-c4cncn4C(C)C)nn3)C2)c1,IOGJIEMDTACOOV-GMAHTHKFSA-N
rxn:3:59820:12104:89650,CCc1cn(-c2cc(C(=O)NC(C)c3oc4ccccc4c3CC)cc(C(F)(F)F)c2)nn1,NDNLLVVKCSOGSA-UHFFFAOYSA-N
rxn:3:62284:39496:134339,CC(C)Cc1ccc(C(NC(=O)[C@H](CC(C)C)n2cc(C3CC4CC4C3)nn2)c2ccco2)cc1,RWOHGNJHQKILGM-ZTAUTUAFSA-N
rxn:3:59818:2092:104348,CC(c1cn(-c2ccc(F)c(C(=O)NC3(C4COc5ccccc5C4)CC3)c2)nn1)C1CC1,RUSVMFGGYBIDLK-UHFFFAOYSA-N
rxn:3:60338:2758:97536,COc1ccc2oc(C(C)NC(=O)c3ccc(C(F)(F)F)c(-n4cc(CC(F)F)nn4)c3)c(C)c2c1,ODCZIZHDVLEDKT-UHFFFAOYSA-N
rxn:3:50803:2582:120229,O=C(NCc1ccccc1C1CCCC1)c1ccc(-n2cc(C3(CF)CC3)nn2)cc1,HRUANHMRLRPQTC-UHFFFAOYSA-N
rxn:3:60338:38195:110741,CCC1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4cncc(C)c4)nn3)c2)CC1c1ccccc1,PRBFYNGVFZKHSO-UHFFFAOYSA-N
rxn:3:59820:2758:132910,CC1COC2CCCC(NC(=O)c3cc(-n4cc(CC(F)F)nn4)cc(C(F)(F)F)c3)C12,QZUNICZKXCQUAE-UHFFFAOYSA-N
rxn:3:50803:543:86332,CC1(C)CC1(Cc1ccccc1)NC(=O)c1ccc(-n2cc(-c3c(F)c(F)nc(F)c3F)nn2)cc1,WYCSRKIVWJPZMZ-UHFFFAOYSA-N
rxn:3:50803:4287:101917,CCC(CNC(=O)c1ccc(-n2cc(-c3cc(F)cc(F)c3F)nn2)cc1)(OC)c1ccccc1,VPEVOUCMCAAPJD-UHFFFAOYSA-N
rxn:3:59818:2092:110741,CCC1(NC(=O)c2cc(-n3cc(C(C)C4CC4)nn3)ccc2F)CC1c1ccccc1,VOTPPLCSOFKKBV-UHFFFAOYSA-N
rxn:3:50803:23192:87038,COc1c(NC(=O)c2ccc(-n3cc(CC4(C(F)F)CC(F)(F)C4)nn3)cc2)cccc1C1(OC)CCOC1,BZWBHKVTXGBNDH-UHFFFAOYSA-N
rxn:3:40071:9154:83031,Cc1c2cccn2cc[n+]1Cc1cn(-c2cccc(C(=O)NC3C(F)(F)C34CCC4)c2)nn1,UQDRECSONMWKQJ-UHFFFAOYSA-O
rxn:3:60638:39007:118843,Cc1cnc(-c2cn(-c3ccc(C(=O)NC4CC4(C)c4ccccc4)c(C)c3)nn2)c(F)c1,PPTUUTKQGLNKTP-UHFFFAOYSA-N
rxn:3:62284:39496:114211,Cc1ccc([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)n2cc(C3CC4CC4C3)nn2)cc1C,BMLXAYFOPQOSTK-OCTSOESTSA-N
rxn:3:49508:2946:100854,CCn1cncc1-c1cn(-c2cccc(C#CC(=O)NC(C)(C)C3CCCOC3)c2)nn1,SKUHKHXUCWLAQS-UHFFFAOYSA-N
rxn:3:60338:11968:92907,Cc1c(CCNC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4CC4)nn3)c2)ccc2c1CCC(C)(C)O2,FGIMKBOFMSAHMZ-UHFFFAOYSA-N
rxn:3:60338:39023:118742,CC(C)C[C@@]1(NC(=O)c2ccc(C(F)(F)F)c(-n3cc(CC4(C#N)CCCCC4)nn3)c2)C[C@@H]1c1ccccc1,IFYQOJICAHNQPF-PDDLMNHVSA-N
rxn:3:50803:12104:101917,CCc1cn(-c2ccc(C(=O)NCC(CC)(OC)c3ccccc3)cc2)nn1,DWNCDQUETAYSHM-UHFFFAOYSA-N
rxn:3:59820:12104:97076,CCc1cn(-c2cc(C(=O)NC3[C@H]4CC[C@]3(C)C4(C)C)cc(C(F)(F)F)c2)nn1,HNWREAKAKGKNMG-ZYLKAMJESA-N
rxn:3:50803:7667:71253,O=C(NC1(C2(c3ccccc3)CC2)CC1)c1ccc(-n2cc(-c3ncnc4cc(F)ccc34)nn2)cc1,KIBJOYUXRCTZOU-UHFFFAOYSA-N
rxn:3:40560:12104:84864,CCc1cn(CC=Cc2ccc(C(=O)NC(C)C3(c4ccccc4)CC3)cn2)nn1,RUJFRJURVJWHKM-UHFFFAOYSA-N
rxn:3:62284:39496:131240,Cc1ccc(C(NC(=O)[C@H](CC(C)C)n2cc(C3CC4CC4C3)nn2)C(C)C)cc1C,QLFYUDUHAFVZGE-JSGDDZNVSA-N
rxn:3:62819:7626:105711,COc1cccc([C@H](C)NC(=O)c2ccc(Cn3cc(-c4cc(C#N)ccc4F)nn3)nc2)c1C,DCTCMBZLZUJUGJ-KRWDZBQOSA-N
rxn:1:63099:1582,NC(c1cn([C@@H]2CCc3cc(Cl)ccc32)nn1)C1CC1,CSIWTEWAMBLNCU-GICMACPYSA-N
rxn:1:47367:26521,O=C1CC(c2cn(CC(O)C(O)c3cc(Cl)cc(F)c3O)nn2)CN1c1cc(Br)ccc1I,QKZGWWRXYFJOEF-UHFFFAOYSA-N
rxn:1:61968:7829,O=C1C[C@H](n2cc([B-](F)(F)F)nn2)CN1,HGKXKDBOTBXTEM-BYPYZUCNSA-N
rxn:1:48336:5208,CCC(Cc1cn(CC(O)C(O)c2cccc(O)c2Br)nn1)c1ccc(Cl)c(C)c1,PDKSNAXYBYINKZ-UHFFFAOYSA-N
rxn:1:60104:16679,Clc1cnn(-c2ccc(-c3cn(-c4ncc[nH]4)nn3)cc2)c1CC1CCC1,HXNLKFQSFRLJPH-UHFFFAOYSA-N
rxn:1:62374:17614,CCC(C)n1nc(-c2cn([C@H](C)c3ccccc3Br)nn2)cc1C1CC1,MBTWRIDNGRIOCI-ARLHGKGLSA-N
rxn:1:51009:31526,Ic1cc(I)cc(-c2cn(-c3nc[nH]n3)nn2)c1,WYWOOQOJDOEIMM-UHFFFAOYSA-N
rxn:1:60111:29078,CC1(C)OB(C(F)=Cc2cn(Cc3cn(I)nn3)nc2C(F)(F)F)OC1(C)C,LJBFICOLMLEUCE-UHFFFAOYSA-N
rxn:1:62688:18891,CCC(c1cccc(O)c1C)n1nccc1-c1cn(-c2cc(I)cc(I)c2I)nn1,LMWUMTMRFMHXTL-UHFFFAOYSA-N
rxn:1:65609:14373,Brc1ccc(C2(c3cn(-c4c(Br)cc(Br)cc4Br)nn3)CCCC2)cc1,QIQZOBFTIAOTIJ-UHFFFAOYSA-N
rxn:1:63399:18290,OC[C@@H](c1ccccc1)n1cc(-c2nn(-c3ccc(I)cc3)cc2C2CCC2)nn1,ZUFAIEQPAYUFRK-QFIPXVFZSA-N
rxn:1:55715:2075,O=Cc1cc(Cl)c(OCc2cn(CC3CC3c3cc(Cl)cc(Cl)c3O)nn2)c(Cl)c1,DDGLFJHKADKEPW-UHFFFAOYSA-N
rxn:1:43689:5149,CCC(Cc1cn(CC#Cc2nc(Br)ccc2O)nn1)c1ccc(O)cc1C,OFVRMEDWSGKNIF-UHFFFAOYSA-N
rxn:1:45448:18043,O=C(O)COc1cc2oc(=O)c(-n3cc(-c4c5c(nn4CCF)CNC5)nn3)cc2cc1Br,ZCERPBACDXUYMZ-UHFFFAOYSA-N
rxn:1:61750:3038,Cc1ccc(Br)cc1C1(c2cn(-c3cnn(C)c(=O)c3Cl)nn2)CC1,ZQWJZYCSWPCQPY-UHFFFAOYSA-N
rxn:1:43759:26999,O=C1CC(c2cn(-c3ccccc3C#CCBr)nn2)CN1c1ncnc(Cl)c1Cl,RZEJYCFFICHWCK-UHFFFAOYSA-N
rxn:1:41677:23101,CC1(C)CNCC1c1cn(CC=Cc2cc(Br)cc(Br)c2O)nn1,SAYBWPJSNJWODW-UHFFFAOYSA-N
rxn:1:60812:16328,CCCc1c(-c2cn([C@@H]3CCC[C@H]3OC(=O)Cl)nn2)cnn1-c1ccc(F)cc1Br,LOMGHRLSORUKRT-RTBURBONSA-N
rxn:1:59609:94,CC1OCCC1c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc2)nn1,SJSSWZMVLMRBDG-UHFFFAOYSA-N
rxn:1:61750:23629,CC(c1cn(-c2cnn(C)c(=O)c2Cl)nn1)n1cc(I)cn1,HTTPBRNEOPZGFI-UHFFFAOYSA-N
rxn:1:47369:18888,Cc1cccc(C)c1C(C)n1nccc1-c1cn(CC(O)C(O)c2cc(Cl)c(O)cc2Cl)nn1,YFUFLAYHEBPUGK-UHFFFAOYSA-N
rxn:1:51855:1345,CNC1(C(=O)c2cn(CCC3CC3c3cc(Cl)cc(Cl)c3)nn2)CCC1,ITVSFUSWCXNHDC-UHFFFAOYSA-N
rxn:1:59847:3607,Cc1c(I)cc(C#N)c(OCc2cn([C@@H]3CCCCC[C@H]3I)nn2)c1C,FXKHYWDKADFSRR-SJLPKXTDSA-N
rxn:1:42324:6363,N#Cc1cnc(-c2cn(CC#Cc3cnc(O)c(Cl)c3)nn2)c(Cl)c1,LXERSIFGAFBSKC-UHFFFAOYSA-N
rxn:1:51009:22862,CCCc1nn(-c2cncc(-c3cn(-c4nc[nH]n4)nn3)c2)c(I)c1I,XGXIREFQHJIMFX-UHFFFAOYSA-N
rxn:1:59847:31732,N#CC1(c2cn([C@@H]3CCCCC[C@H]3I)nn2)CCCCC1,BRLVISXQOMUDMZ-ZIAGYGMSSA-N
rxn:1:40063:8693,Cc1nc(Cl)ncc1C=CCn1cc([Si](C)(C)CCCI)nn1,IDTOWNHCNCYIIZ-UHFFFAOYSA-N
rxn:1:57552:17745,Nc1nc(Cl)cnc1CCCn1cc(-c2cc(Br)c3c(c2)C2(CCCC2)C(=O)N3)nn1,NFOLUZCFOGTJMX-UHFFFAOYSA-N
rxn:1:59892:3038,Cc1ccc(Br)cc1C1(c2cn(-c3cc([N+](=O)[O-])ccc3Cl)nn2)CC1,SAIBYHWGEMNFRS-UHFFFAOYSA-N
rxn:1:62863:19388,COc1ccc(Cn2cc(-c3cn(-c4nonc4NC(=O)CCl)nn3)cn2)c(Cl)c1,WNUYKGZNASYBRE-UHFFFAOYSA-N
rxn:1:45191:28578,O=C1C(Cl)=C(n2cc(C3(c4cccc(Br)c4)CCC3)nn2)C(O)N1C1CC1,VMAAGUAVVKAKSL-UHFFFAOYSA-N
rxn:1:50416:2842,Cc1cc(-c2cn(CC3C(c4cc(Cl)c(N)cc4Cl)C3(F)F)nn2)cc(Cl)n1,UJAUNMKIAAJKNT-UHFFFAOYSA-N
rxn:1:53551:39550,Brc1ccc(-n2cc(-c3cc(Br)co3)nn2)nc1,IPSCJYAGHGQFHD-UHFFFAOYSA-N
rxn:1:45657:38524,NC1(Cc2cn(Cc3cc4c(I)cccc4nc3Cl)nn2)CCCCC1,DAWBMLXCRFEHGA-UHFFFAOYSA-N
rxn:1:59609:39283,CC1(C)OB(C(F)=C(Cn2cc(C(=O)C3CCC3)nn2)c2ccc(Cl)cc2)OC1(C)C,CIMXBVSTVQGAPW-UHFFFAOYSA-N
rxn:1:44515:24238,O=C(O)c1ccnc(C#CCCn2cc(-c3cc(Br)ccc3I)nn2)c1,YRXVXXQJDVAQPA-UHFFFAOYSA-N
rxn:1:42532:5606,CC(C)(Oc1cccc(Cl)c1)c1cn(CC#Cc2cc(F)cc(Cl)c2O)nn1,LCPXVNZNQZLELN-UHFFFAOYSA-N
rxn:5:198655:223456:227872,O=C1CCc2cc(-c3ccc4c(-c5ccc(=O)[nH]n5)ccnc4c3)ccc21,ZWMGQUUWWGSHPK-UHFFFAOYSA-N
rxn:5:179195:223248:228587,CCC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)c(-c2cc(C)cc(C#N)c2)c1,WTEQRJQTKBWMFZ-UHFFFAOYSA-N
rxn:5:195315:225609:226134,COc1cc(-c2cc(C#N)cc(C3CC3)c2C)ncc1-c1cccc(Oc2ccccn2)c1,GWLBINXCCYYWLB-UHFFFAOYSA-N
rxn:5:177970:223456:223370,O=c1ccc(-c2cc(OCC3CCCC3)cc(-c3ccc(F)c4[nH]ncc34)c2)n[nH]1,QJKZOGRSCHWKBQ-UHFFFAOYSA-N
rxn:5:180232:222417:227952,Cc1cc(-c2ccc(C(=O)c3cccc(-c4cnc(=O)[nH]c4C(C)C)c3)cc2C)c(C)cc1C#N,QGMZKFQPPQMLOB-UHFFFAOYSA-N
rxn:5:194934:229064:223456,C#Cc1nc(-c2ccc(=O)[nH]n2)ccc1-c1ccnn1C1CC1,NRSBVIHOSUTZBX-UHFFFAOYSA-N
rxn:5:198423:226710:223456,C[Si](C)(C)c1c(F)ccc(-c2cccc3oc(-c4ccc(=O)[nH]n4)nc23)c1F,BSHCEBLLUQRIGT-UHFFFAOYSA-N
rxn:5:176994:223456:226745,CCc1ncc(C(F)(F)F)cc1-c1ccc(-c2ccc(=O)[nH]n2)cc1OCC1CC1,NOFSCFMTHBRJTL-UHFFFAOYSA-N
rxn:5:177445:223456:223337,CC(C)=CCOc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc2cc[nH]c2cc1F,KFPULLMZUNLOBK-UHFFFAOYSA-N
rxn:5:198120:223338:226134,Cc1c(-c2ccc(-c3cc(F)cc4[nH]ccc34)cn2)cc(C#N)cc1C1CC1,BEYBLZGTXNQGQT-UHFFFAOYSA-N
rxn:5:196772:223456:226203,Cc1cccc(-c2cnc(-c3ccc(=O)[nH]n3)cc2-c2ccc3c(cnn3C3CC3)c2)c1,ORZGCKKOVATVLH-UHFFFAOYSA-N
rxn:5:179393:223144:223456,O=c1ccc(-c2cc(OC3COC3)cc(-c3ccc(N4CCC(O)C4)cc3)c2)n[nH]1,ISXYNHDTFFCUFX-UHFFFAOYSA-N
rxn:5:180232:222417:228749,Cc1cc(C(=O)c2cccc(-c3cnc(=O)[nH]c3C(C)C)c2)ccc1-c1cc(C#N)ccc1F,LMZDOQBFBZIHLL-UHFFFAOYSA-N
rxn:5:180233:222417:228883,Cc1cc(C(=O)c2ccc(-c3cnc(=O)[nH]c3C(C)C)cc2)ccc1-c1cc(C#N)cnc1F,UUTNLBKCQDHIGG-UHFFFAOYSA-N
rxn:5:177516:223456:223112,CC(C)c1ccc2[nH]ncc2c1-c1ccccc1OCc1ccc(-c2ccc(=O)[nH]n2)cc1,ZPJOLUYHDYJZSD-UHFFFAOYSA-N
rxn:5:180142:223147:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccc(C3CNCCO3)cc2)c1,ZBMYAVSVTJOATF-UHFFFAOYSA-N
rxn:5:180232:222417:228378,Cc1cc(C(=O)c2cccc(-c3cnc(=O)[nH]c3C(C)C)c2)ccc1-c1ccc(C#N)c(F)c1F,KZXVCLQOXDTWHT-UHFFFAOYSA-N
rxn:5:194936:226134:227383,C#Cc1ncc(-c2cc(C#N)cc(C3CC3)c2C)cc1-c1cccc(-n2ccnc2)c1,AHCZVYBBFJMECB-UHFFFAOYSA-N
rxn:5:182653:228358:228714,Cc1cc(C#N)ncc1-c1cccc2c(-c3cnn(-c4ccoc4)c3)coc12,XAXIEZOOYAPHRF-UHFFFAOYSA-N
rxn:5:179535:229301:223324,Cc1cc(-c2ccc(OC(C)C)c(-c3cccnn3)c2)cc2[nH]ncc12,DUGBGANLEJIWGF-UHFFFAOYSA-N
rxn:5:180232:222417:229060,Cc1cc(C(=O)c2cccc(-c3cnc(=O)[nH]c3C(C)C)c2)ccc1-c1ccc(C#N)nc1,AJEKKYSZRLNAFD-UHFFFAOYSA-N
rxn:5:198120:223335:226134,Cc1c(-c2ccc(-c3c(F)ccc4[nH]ccc34)cn2)cc(C#N)cc1C1CC1,KNIDWHKZQIRPKA-UHFFFAOYSA-N
rxn:5:180445:223456:222983,CC(C)c1cc(-c2ccc(-c3cccc(CN4CCC(O)C4)c3)cc2)cc(-c2ccc(=O)[nH]n2)c1,QHYFEWPSJUPQHR-UHFFFAOYSA-N
rxn:5:192951:223456:227818,CCC(C)c1cccc(-c2cc(-c3cc(OC)cc(-c4ccc(=O)[nH]n4)c3)ccn2)c1,YRAPHWMTMFDCFI-UHFFFAOYSA-N
rxn:5:180233:222417:227947,Cc1cc(C(=O)c2ccc(-c3cnc(=O)[nH]c3C(C)C)cc2)ccc1-c1c(C)cc(C#N)cc1C,JWFJMVFYRVMWGZ-UHFFFAOYSA-N
rxn:5:182819:223396:223456,O=c1ccc(-c2ccc3ccc(-c4ccc5c(c4)NCC5)cc3c2)n[nH]1,WNEMDQANXASEGG-UHFFFAOYSA-N
rxn:5:180232:222417:223245,COc1c(-c2ccc(C(=O)c3cccc(-c4cnc(=O)[nH]c4C(C)C)c3)cc2C)ccc2[nH]ncc12,NNXDELRLYZVNSJ-UHFFFAOYSA-N
rxn:5:197566:223456:225843,CCc1cc2ccc(-c3ccc(=O)[nH]n3)cc2nc1-c1ccc(-n2cnc(C)c2)cc1F,XMYBKVHSXUVCAP-UHFFFAOYSA-N
rxn:5:180142:228057:223456,COc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cccc(-c2ccc3oc(C)nc3c2)c1,UATHQCOFBIOESJ-UHFFFAOYSA-N
rxn:5:199092:223243:226138,COc1cc2cn[nH]c2cc1-c1cc(C)cc2c(-c3c(C)cc(C#N)cc3C3CC3)ccnc12,AWJQYDNIJQAWJS-UHFFFAOYSA-N
rxn:5:195526:228267:228473,CCc1nc(-c2cc([N+](=O)[O-])ccc2F)ccc1-c1c(F)ccc(C)c1OC,ZHHUEFFXQWXWJI-UHFFFAOYSA-N
rxn:5:180232:222417:228888,Cc1cc(C(=O)c2cccc(-c3cnc(=O)[nH]c3C(C)C)c2)ccc1-c1cc(C#N)ncc1F,FEGLTYAIJVFQGE-UHFFFAOYSA-N
rxn:5:181411:229292:226134,Cc1occc1-c1cc(-c2cc(C#N)cc(C3CC3)c2C)ccc1C1CC1,ZLIWXBSMBZXRKU-UHFFFAOYSA-N
rxn:5:191678:225417:223456,CCOc1cc(-c2c(OCC)ccc3ccccc23)cnc1-c1ccc(=O)[nH]n1,ZCLMQFPCVBZWHT-UHFFFAOYSA-N
rxn:5:180232:222417:227947,Cc1cc(C(=O)c2cccc(-c3cnc(=O)[nH]c3C(C)C)c2)ccc1-c1c(C)cc(C#N)cc1C,SVFWKAFRQJFHIH-UHFFFAOYSA-N
rxn:5:181908:227988:223456,Cc1cc(-c2cccc(C3CC3)c2F)c(-c2ccc(=O)[nH]n2)cc1C1OCCO1,FDUINIYWMVBTHU-UHFFFAOYSA-N
rxn:5:194934:225602:228865,C#Cc1nc(-c2cnc(OCC)cn2)ccc1-c1cc(C2(C#N)CCC2)ccc1F,OXQUROPFQIBHKH-UHFFFAOYSA-N
rxn:4:176094:226842,CC(C)(C)[Si](C)(C)OCc1cc(-c2cncc(C(=O)C(F)(F)F)c2)ccc1Cl,PFVGXWOKXSJRIQ-UHFFFAOYSA-N
rxn:4:192059:226340,N#Cc1ccc(-c2cc(C#N)cc(C3CC3)c2Cl)c(C2CC2)c1,DOSLQHRYCJPIHJ-UHFFFAOYSA-N
rxn:4:202679:228614,CCc1ccc(Cl)cc1-c1cc2ccn([Si](C(C)C)(C(C)C)C(C)C)c2c(Cl)n1,KNYPTDUOQPIEOA-UHFFFAOYSA-N
rxn:4:192088:228014,N#CC1(c2cc(F)cc(-c3cccc(C4CC4)c3Cl)c2)CC1,KTJIJVKIDOBXOL-UHFFFAOYSA-N
rxn:4:206042:223386,C[Si](C)(C)C#Cc1cnc(-c2cc(/C=N/O)ccc2Cl)nc1,MCLTZMYCRSBJFB-RGVLZGJSSA-N
rxn:4:220846:227578,COc1cc(OC)c(-c2ncnc3c([N+](=O)[O-])c[nH]c23)cc1Cl,WKVVGTVLXXBBKI-UHFFFAOYSA-N
rxn:4:174098:222400,CCOC(=O)CC(C)c1ccc(-c2ccc(C(=O)Nc3nnn[nH]3)cc2)c(F)c1,MBUWSXGVLNCNDM-UHFFFAOYSA-N
rxn:4:178777:224486,CC(C)N(C(=O)c1cccc(-c2ccc(F)c(C(=O)C(F)(F)F)c2Cl)c1)C(C)C,NAYHTUHMQIPHAB-UHFFFAOYSA-N
rxn:4:220570:226220,Cc1cc(Cl)c2cc(-c3nc([N+](=O)[O-])n(C)n3)ccc2n1,IVKSXOLDEHENQP-UHFFFAOYSA-N
rxn:4:209969:226923,Cc1cc(C2CC2)c(C)cc1-c1cc([N+](=O)[O-])cc2[nH]ccc12,LTKQYRNPWSVHIB-UHFFFAOYSA-N
rxn:4:217019:223920,Cc1nnc(Cl)n1-c1ccc(-c2ccc(C(=O)N(C)C3CCCCC3)cc2Cl)cc1F,SQESHTUBBGTXEO-UHFFFAOYSA-N
rxn:4:216432:226505,Cc1nc(-c2cnc(OCC(C)C)c(Cl)c2)[nH]c1[N+](=O)[O-],LQDSXOXUOKDYTG-UHFFFAOYSA-N
rxn:4:183613:227356,CCOc1cc(F)c(C)cc1-c1c(C)cc(OCCCCC#N)cc1C,GCUPUJVDAKNVHK-UHFFFAOYSA-N
rxn:4:179142:223570,COc1cccc(OC)c1-c1c(F)ncc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C,YMYDDNFDZSNILO-UHFFFAOYSA-N
rxn:4:212426:225011,N#CC1(c2cccc(-c3ccc4oc5c(Cl)ncnc5c4c3)c2F)CCCC1,UHJMYZLYHLBBFB-UHFFFAOYSA-N
rxn:4:209677:227101,Cc1cc(-c2cc(N3CCCCC3=O)ccn2)c(Cl)cc1C1CC1,UTFSUPWGGDUFIS-UHFFFAOYSA-N
rxn:4:211746:227323,CCC(C)c1cc(-c2cccc3cncnc23)cnc1Cl,FWSLINJKSDMZPB-UHFFFAOYSA-N
rxn:4:218057:226189,Fc1cc(-c2cc(Cl)cc3n[nH]nc23)ccc1C1CCCC1,XIRHIMWVNHFAHX-UHFFFAOYSA-N
rxn:4:208057:225203,Cc1cc(C2CC2)c(C(F)(F)F)cc1-c1cc(Cl)c(C#N)cn1,VDKJEKXWRKEMBN-UHFFFAOYSA-N
rxn:4:202901:224652,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(CC#N)cc(C(F)(F)F)n2)ccc1Cl,UVOVQPWJQITVBD-UHFFFAOYSA-N
rxn:4:185925:227101,CCOc1ccc(CC#N)cc1-c1cc(C)c(C2CC2)cc1Cl,QTPWJKUFLQMMFO-UHFFFAOYSA-N
rxn:4:217302:227734,Cc1c(-c2cc(F)cc3[nH]nc(C#N)c23)cc(Cl)cc1[N+](=O)[O-],OXZFMDKWLRHZHY-UHFFFAOYSA-N
rxn:4:188249:227774,CC(=O)Oc1c(C#N)cc(Cl)cc1-c1cc(Cl)ncc1C(F)(F)F,ONWQZUSLKCAUBN-UHFFFAOYSA-N
rxn:4:199398:224302,CN1OCC2COc3ccc(-c4ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c4F)cc3C21,DCHDGLPPNFIIOM-UHFFFAOYSA-N
rxn:4:216421:227576,CCOc1c(Cl)cc(F)cc1-c1c(C)n[nH]c1[N+](=O)[O-],AXXNVXNSNHEYAD-UHFFFAOYSA-N
rxn:4:195509:224652,CC(C)c1cnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)o1,FEDHXBDYYHFBAT-UHFFFAOYSA-N
rxn:4:220666:227121,CC(C)(C)c1ccc(-c2ccc(-n3cnnn3)c(F)c2)c(Cl)c1,VGXMFKCTMYNLBL-UHFFFAOYSA-N
rxn:4:219818:225432,CCOc1ccc(-c2cccc(COC3CCCC3)c2)cc1-n1cnnn1,VFSFRQZSQXETIU-UHFFFAOYSA-N
rxn:4:188744:223325,COc1cc(-c2cccc3[nH]nc(C)c23)ccc1C=C[N+](=O)[O-],RXASNDAHVSRARO-UHFFFAOYSA-N
rxn:4:217914:227310,CCC(C)c1ncc(-c2nc(Cl)n[nH]2)cc1Cl,WSZOYMMCUMGDAN-UHFFFAOYSA-N
rxn:4:215670:227762,Cc1nncn1Cc1ccc(-c2cccc(Cl)c2C(F)(F)F)cc1,GNQMRBZDHKHDPF-UHFFFAOYSA-N
rxn:4:217302:226340,N#Cc1cc(-c2cc(F)cc3[nH]nc(C#N)c23)c(Cl)c(C2CC2)c1,NOYXEJPDXNCUNZ-UHFFFAOYSA-N
rxn:4:195460:223920,Cc1cc(-c2ccc(C(=O)N(C)C3CCCCC3)cc2Cl)cc(Cl)c1C#N,NHJPOUJIERQJBF-UHFFFAOYSA-N
rxn:4:190649:226136,CCOC(=O)c1cnc2cc(-c3cc(C4CC4)c(C)cc3C#N)ccc2c1Cl,KTUWMVVDKRDLHY-UHFFFAOYSA-N
rxn:4:201298:227318,CCC(CC#N)c1cccc(-c2cnc(CC(C)C)c(Cl)c2)n1,CAGUZEIKITVGPL-UHFFFAOYSA-N
rxn:3:62466:38870:162218,Cc1occc1C(NC(=O)C1CCC(n2cc(-c3ccc(F)c(C#N)c3)nn2)C2CCC12)c1ccc2c(c1)CCC2,TXQWLOULGQGQMO-UHFFFAOYSA-N
rxn:3:50803:12104:131242,CCc1cn(-c2ccc(C(=O)NC(C)CC(C)(C)c3ccccc3)cc2)nn1,GMQIDTXVKFOZMS-UHFFFAOYSA-N
rxn:3:62819:5169:86332,CC(Cc1cn(Cc2ccc(C(=O)NC3(Cc4ccccc4)CC3(C)C)cn2)nn1)c1ccc(C#N)cc1,LNCMVJPRMLJMRD-UHFFFAOYSA-N
rxn:3:49156:29586:109574,CC=C(C)c1cn(C(COC)C(=O)Nc2ccc(-c3ccccc3C)cc2)nn1,GIDWUNFZFHGCSM-UHFFFAOYSA-N
rxn:3:60338:24137:113456,COc1cc2c(cc1OC)C(NC(=O)c1ccc(C(F)(F)F)c(-n3cc([C@@H]4CC[C@@H]4C(F)(F)F)nn3)c1)COCC2,LFUUSHILBZNBTQ-JUAJCIKASA-N
rxn:3:50803:3279:140259,CC(C)(C#N)c1cn(-c2ccc(C(=O)NC[C@@H]3C[C@H]3c3cccc4c3CCO4)cc2)nn1,RTVUTXLNOLCRLP-LAUBAEHRSA-N
rxn:3:59818:12092:78856,CC(C)Cc1cn(-c2ccc(F)c(C(=O)NC(C)(C)CCCc3ccccc3)c2)nn1,MKTOKZKPOUNKPS-UHFFFAOYSA-N
rxn:3:60340:39087:137917,Cc1ccccc1CC(C(C)C)C(C)NC(=O)c1ccc(-n2cc(C3CC3)nn2)c(C)c1,KCDKEPHNHWJCPN-UHFFFAOYSA-N
rxn:3:50803:543:110101,CC1(C)CCC(NC(=O)c2ccc(-n3cc(-c4c(F)c(F)nc(F)c4F)nn3)cc2)c2ccccc21,QVUXLRIHNXHHMC-UHFFFAOYSA-N
rxn:3:59818:2092:87957,CC(c1cn(-c2ccc(F)c(C(=O)NC(C)(C)CC3Cc4ccccc4C3)c2)nn1)C1CC1,ZDXNCQQAOAPONB-UHFFFAOYSA-N
rxn:3:60338:710:150317,CCC(C)Cc1cn(-c2cc(C(=O)NCc3occc3Cc3ccc4c(c3)OCO4)ccc2C(F)(F)F)nn1,RQJKSQYYDBSXSV-UHFFFAOYSA-N
rxn:3:50803:8803:87822,C=CCCc1cn(-c2ccc(C(=O)NCC3(c4ccccc4)CCOC3)cc2)nn1,ZEXYNBMTHHSDDG-UHFFFAOYSA-N
rxn:3:50803:12099:86668,CCCc1cn(-c2ccc(C(=O)N[C@H](C)Cc3cccc(OC)c3C)cc2)nn1,BDQGEBSRNWEEKU-MRXNPFEDSA-N
rxn:3:45168:12191:86795,CC(Cc1ccccc1)(NC(=O)CCc1cccc(-n2cc([C@H]3CCC[C@H]3F)nn2)c1)C1CC1,GZEKMWAEMKGHJY-UJAFYSHSSA-N
rxn:3:60638:23188:91378,Cc1cc(-n2cc(CC3(C#N)CC(F)(F)C3)nn2)ccc1C(=O)NCC1(c2cc(C(C)C)ccc2C)CC1C,XFUCVDPKDXMZNI-UHFFFAOYSA-N
rxn:3:50803:1728:86843,O=C(NCCC1CC1c1ccoc1)c1ccc(-n2cc(C3CC(F)(F)C3)nn2)cc1,CBHWLJJWEGLZOT-UHFFFAOYSA-N
rxn:3:59818:2092:78856,CC(c1cn(-c2ccc(F)c(C(=O)NC(C)(C)CCCc3ccccc3)c2)nn1)C1CC1,GTDAPOSRJCKXKW-UHFFFAOYSA-N
rxn:3:60582:23904:103223,C=CC[C@H](C(=O)N[C@]12CC[C@](C)(C1)OC2)n1cc(-c2cc(F)cc(C(F)F)c2)nn1,HXZHVOZTDMXDNN-DUXKGJEZSA-N
rxn:3:59818:32416:130506,C[C@@H](c1ccc2c(c1NC(=O)c1cc(-n3cc(C4CC(C)(C#N)C4)nn3)ccc1F)CC2)C1CC1,QQBJJTYLGIGFMM-RQODQEBOSA-N
rxn:3:60338:39693:77755,COc1ccc(C(C)(CNC(=O)c2ccc(C(F)(F)F)c(-n3cc(-c4ncccn4)nn3)c2)C(C)C)cc1C,MSQABROSCONBOD-UHFFFAOYSA-N
rxn:3:49485:2946:76478,CCn1cncc1-c1cn(C2CC(C(=O)NCC(C)(C)c3ccccc3C)C2)nn1,ZRYYMFIEODVDOL-UHFFFAOYSA-N
rxn:3:42917:38362:88237,Cc1cc(C(=O)NOC2CC2)ccc1C#CCn1cc(-c2ncccc2C)nn1,PFOHLTSZXXUKHE-UHFFFAOYSA-N
rxn:3:60338:1255:135052,CC1(C)CC2CCC1(CNC(=O)c1ccc(C(F)(F)F)c(-n3cc(-c4c(F)c(F)cc(F)c4F)nn3)c1)C2,XPGILKLQZOQAOS-UHFFFAOYSA-N
rxn:3:50803:3864:121040,Cc1cccc(CC2(CNC(=O)c3ccc(-n4cc(-c5cnccc5F)nn4)cc3)CC2)c1C,HCDRDZYOTZMJIX-UHFFFAOYSA-N
rxn:3:50803:8781:163321,C=CCc1cn(-c2ccc(C(=O)NCC3(Cc4cccc5ccccc45)CC3)cc2)nn1,DACDJPKYAWTHPZ-UHFFFAOYSA-N
rxn:3:59820:12104:86048,CCc1cn(-c2cc(C(=O)N[C@@H](c3cccc(OC4CCCC4)c3)C(C)C)cc(C(F)(F)F)c2)nn1,AVRIDCLUOKGLIG-RUZDIDTESA-N
rxn:3:50803:2582:86668,COc1cccc(C[C@@H](C)NC(=O)c2ccc(-n3cc(C4(CF)CC4)nn3)cc2)c1C,KRKGDXNJFLTEJQ-MRXNPFEDSA-N
rxn:3:60340:31366:141717,CCC(C)(C)C(C)NC(=O)c1ccc(-n2cc(-c3cc(C)cc(F)n3)nn2)c(C)c1,GOVXZLHZMDSWHC-UHFFFAOYSA-N
rxn:3:50803:39023:145420,CC(C)(C)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(-n2cc(CC3(C#N)CCCCC3)nn2)cc1,PUUURLGOHZFSBO-UHFFFAOYSA-N
rxn:3:60580:38902:68921,C=CC[C@@H](C(=O)NOC1CCC2CCC21)n1cc(-c2ccc(F)c(C(F)(F)F)c2)nn1,XIAGQMFGLWUWDY-YIOIXQNDSA-N
rxn:3:50803:3279:108314,Cc1ccc(CC2(CNC(=O)c3ccc(-n4cc(C(C)(C)C#N)nn4)cc3)CC2)cc1,SQGFOBBOXYOWGI-UHFFFAOYSA-N
rxn:3:60340:2758:68512,Cc1cc(C(=O)NC(C)CCc2ccc3c(c2)OCCO3)ccc1-n1cc(CC(F)F)nn1,MYIAQWAETYRNFH-UHFFFAOYSA-N
rxn:3:50803:709:131242,CC=Cc1cn(-c2ccc(C(=O)NC(C)CC(C)(C)c3ccccc3)cc2)nn1,KHAPFRSLDFLWFI-UHFFFAOYSA-N
rxn:5:196331:223456:223404,O=c1ccc(-c2cccc(-c3ccc(-c4cccc5[nH]ncc45)cc3)n2)n[nH]1,JWWHOJWGRSPUSR-UHFFFAOYSA-N
rxn:5:194934:227155:228888,C#Cc1nc(-c2cc(C#N)ncc2F)ccc1-c1cc(C)c2cnn(C)c2c1,LWNGELWIDMCQQX-UHFFFAOYSA-N
rxn:5:196082:223324:226854,COc1ccc(F)c(-c2ccc(-c3cc(C)c4cn[nH]c4c3)c(C(C)C)n2)c1[N+](=O)[O-],RGDTZCFVJZFQKY-UHFFFAOYSA-N
rxn:5:198912:223456:227428,Cc1cc2c(-c3cncc(-c4ccco4)c3)cc(-c3ccc(=O)[nH]n3)cc2[nH]1,XAPAYJQXLKZYML-UHFFFAOYSA-N
rxn:5:197491:226838:223456,CCc1c[nH]c2cc(-c3ccc(=O)[nH]n3)c(-c3cnc(C#N)c(C(F)(F)F)c3)cc12,YIALZJSTJMQZIW-UHFFFAOYSA-N
rxn:5:181281:223456:225446,CCc1ccc(-c2ccc(=O)[nH]n2)cc1-c1cc(C)cc(OC2CCCC2)c1,HXUUDOLOCHIPDK-UHFFFAOYSA-N
rxn:5:178711:223456:223364,C#CCc1cc(-c2ccc(=O)[nH]n2)ccc1-c1cnc2[nH]cc(F)c2c1,ZGPNGKNZNCJHFN-UHFFFAOYSA-N
rxn:5:181958:228547:223456,CCCc1ccncc1-c1cccc(-c2cc(-c3ccc(=O)[nH]n3)ccc2C)c1,VKEJPVXOEGSQAT-UHFFFAOYSA-N
rxn:5:182891:223456:227442,O=c1ccc(-c2cccc3c2CCC3c2cncc(-c3ccoc3)c2)n[nH]1,TUJFCEZDRPRFJH-UHFFFAOYSA-N
rxn:5:195914:229049:223456,O=c1ccc(-c2cc(-c3ccc(-c4cnc5n4CCC5)cc3)no2)n[nH]1,NGFZBINMTGXRBQ-UHFFFAOYSA-N
rxn:5:196331:223456:228065,Cc1noc2ccc(-c3ccc(-c4cccc(-c5ccc(=O)[nH]n5)n4)cc3)cc12,ZYQIHWZYSZPGEH-UHFFFAOYSA-N
rxn:5:180232:222417:223241,Cc1cc(C(=O)c2cccc(-c3cnc(=O)[nH]c3C(C)C)c2)ccc1-c1cncc(C2CCNC2)c1,LYENBZHYEIWSNJ-UHFFFAOYSA-N
rxn:5:183190:226030:223456,COc1c(F)cc(-c2cc(-c3ccc(=O)[nH]n3)cc3c2CC(C)(C)C3=O)cc1C(F)(F)F,JJHGOFYWSWMHRB-UHFFFAOYSA-N
rxn:5:180882:222417:226218,C#Cc1cc(-c2cnc(=O)[nH]c2C(C)C)ccc1-c1c(F)ccc2ccc(C)nc12,NYCFXAVBFZCVOM-UHFFFAOYSA-N
rxn:5:194936:226326:223207,C#Cc1ncc(-c2cccc(C3(C#N)CC3)c2F)cc1-c1ccc2[nH]nc(CC)c2c1,ZDDYMTVRYNJSSK-UHFFFAOYSA-N
rxn:5:194948:226320:223248,N#Cc1ccc(-c2cc(C3(C#N)CC3)ccc2F)c(-c2cnc3[nH]c(=O)ccc3c2)c1,XYJPTUYFVHRGCS-UHFFFAOYSA-N
rxn:5:182818:223456:226680,O=c1ccc(-c2cc(-c3cc(-n4cccc4)ncc3F)c3ccccc3c2)n[nH]1,BNPQSTZSEPPDQR-UHFFFAOYSA-N
rxn:5:194934:227955:223365,C#Cc1nc(-c2cc3[nH]ncc3cc2F)ccc1-c1cc(C)cnc1C(C)C,TYDOCJGVXVRBDB-UHFFFAOYSA-N
rxn:5:195464:223343:226907,Cc1cc(-c2ccc3c(c2)NC(=O)C3)c(C#N)c(-c2cccc3c2CCC32CC2)c1,ULWBJTUGXGWYKR-UHFFFAOYSA-N
rxn:5:180876:226320:228840,C#Cc1ccc(-c2cc(C3(C#N)CC3)ccc2F)cc1-c1c(F)ccc(F)c1C,VISXMFUDOFJFDB-UHFFFAOYSA-N
rxn:5:194934:226200:223365,C#Cc1nc(-c2cc3[nH]ncc3cc2F)ccc1-c1ccc2c(c1)ncn2C(C)C,AEYWXACFFKPXLQ-UHFFFAOYSA-N
rxn:5:196340:228222:223456,Cc1onc(-c2ccc(-c3ccc(=O)[nH]n3)cc2)c1-c1cc(F)nc(C(C)C)c1,UVPLBUFXVWXVGA-UHFFFAOYSA-N
rxn:5:181738:223365:223456,Cc1ccc(-c2ccc(-c3ccc(=O)[nH]n3)cc2-c2cc3[nH]ncc3cc2F)o1,FZXSHFZEKAPJEY-UHFFFAOYSA-N
rxn:5:194245:226068:223456,COC(=O)c1cnc(-c2ccc(=O)[nH]n2)c2ccc(-c3c(C)cc(C(C)(C)C)cc3C)cc12,XETMGBUKARIWTA-UHFFFAOYSA-N
rxn:5:197491:228714:223456,CCc1c[nH]c2cc(-c3ccc(=O)[nH]n3)c(-c3cnc(C#N)cc3C)cc12,VRTPCTLNTQIHPD-UHFFFAOYSA-N
rxn:5:199128:225440:223456,Cc1ccc2cc(-c3ccc(=O)[nH]n3)cc(-c3ccc(C4(C#N)CCCC4)cc3)c2n1,OVQLAPIRDIMHJO-UHFFFAOYSA-N
rxn:5:195911:227354:223456,CC(C)Oc1cc(-c2cc(-c3ccc(=O)[nH]n3)ccc2-c2cocn2)ccc1F,RBPMPLKYUSVZPO-UHFFFAOYSA-N
rxn:5:182819:223456:228504,O=c1ccc(-c2ccc3ccc(-c4cccc5c4CCC5)cc3c2)n[nH]1,HGXQOFOGZDTZJN-UHFFFAOYSA-N
rxn:5:180142:227051:223456,CCC(=O)c1ccc(-c2cccc(-c3cc(-c4ccc(=O)[nH]n4)ccc3OC)c2)c(C)c1,XDZGZGZUNXFMPC-UHFFFAOYSA-N
rxn:5:180882:223423:226326,C#Cc1cc(-c2cccc(C=NO)c2)ccc1-c1cccc(C2(C#N)CC2)c1F,MRPBVFYVRRSYMM-UHFFFAOYSA-N
rxn:5:182636:223456:227846,Cn1cc(-c2ccc(-c3ccc(=O)[nH]n3)c3occc23)c2ccccc21,VUTGDVVQFJCQFY-UHFFFAOYSA-N
rxn:5:194934:228065:228110,C#Cc1nc(-c2cc(C#N)ncc2CC)ccc1-c1ccc2onc(C)c2c1,KQNLXLRNDPXLMN-UHFFFAOYSA-N
rxn:5:198750:228178:223324,COCc1ccc(F)c(-c2cnc3c(-c4cc(C)c5cn[nH]c5c4)cccc3c2)c1,BNVSRFLUNHJHHF-UHFFFAOYSA-N
rxn:5:197491:228716:223456,CCc1c[nH]c2cc(-c3ccc(=O)[nH]n3)c(-c3cnc(C#N)c(C)c3)cc12,ZYYCLJBVUQUREF-UHFFFAOYSA-N
rxn:5:189502:223456:225630,Cc1cc(C)n(-c2ccc(-c3cc(-c4ccc(C(=O)ON)cc4)cc(-c4ccc(=O)[nH]n4)c3)cc2)n1,OTNLTFUGSWRTLU-UHFFFAOYSA-N
rxn:5:199082:223456:228179,COCc1cc(F)cc(-c2nc3cc(-c4ccc(=O)[nH]n4)ccc3cc2C)c1,ASTLVYAEVWXWSI-UHFFFAOYSA-N
rxn:4:181866:227578,COc1cc(OC)c(-c2cc(F)c([Si](C)(C)C)c(F)c2)cc1Cl,CJVGBQYBOSXNSY-UHFFFAOYSA-N
rxn:4:191799:226148,COc1cc([N+](=O)[O-])c(F)cc1-c1cccc(C#C[Si](C)(C)C)c1,LQTCAGXFHKHXTJ-UHFFFAOYSA-N
rxn:4:205481:224652,CC(C)c1ccnc(-c2ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c2)c1C#N,LHUVHXOAEDXTAT-UHFFFAOYSA-N
rxn:4:198433:223921,CN(C(=O)c1ccc(-c2ccc(Cl)c3ncoc23)c(Cl)c1)c1ccccc1,YWVXUYCDMLUZJK-UHFFFAOYSA-N
rxn:4:218189:225227,CC1CCN(c2ncc(-c3cnc4c[nH]cnc3-4)cc2Cl)CC1,HJUSMJNNKHSYKM-UHFFFAOYSA-N
rxn:4:196922:226340,N#Cc1cc(-c2cc(Cl)cc(N3CCCCC3=O)c2)c(Cl)c(C2CC2)c1,UVVGMRWAEKMIPX-UHFFFAOYSA-N
rxn:4:210460:223049,Cc1ccc(-c2ccc(C(=O)NC3CC3)cc2F)c2ncc(C#N)c(Cl)c12,JVYJEOYOLHBBTF-UHFFFAOYSA-N
rxn:4:191371:226493,COCCOc1ccc(-c2ccc(CC#N)c(F)c2F)c(Cl)c1,CMPTWJNIPYFFOW-UHFFFAOYSA-N
rxn:4:211349:226128,O=C(CC1CC1)c1ccc(-c2coc3c(Cl)ncnc23)cc1,JIUQGSKCFIQJHC-UHFFFAOYSA-N
rxn:4:211349:227323,CCC(C)c1cc(-c2coc3c(Cl)ncnc23)cnc1Cl,ANCDHUVIVHFXHT-UHFFFAOYSA-N
rxn:4:187164:223366,CC(C)(C)[Si](C)(C)OCc1cncc(-c2cc(Cl)c3cn[nH]c3c2)c1,DRPQARRZJLMAPW-UHFFFAOYSA-N
rxn:4:183613:223899,COc1cc(C(=O)N(C(C)C)C(C)C)ccc1-c1c(C)cc(OCCCCC#N)cc1C,QPVOZAIIDZKQAP-UHFFFAOYSA-N
rxn:4:176594:227578,COc1cc(OC)c(-c2ccc(OCC(C)=O)cc2Cl)cc1Cl,NDUBFSIZTQJXCX-UHFFFAOYSA-N
rxn:4:197526:222883,CC(=O)N1CC(=O)c2c1ccc(-c1ccc(C(=O)NC(C)(C)C)cc1Cl)c2Cl,BMZTZSNRQRUTPK-UHFFFAOYSA-N
rxn:4:201298:227952,CCC(CC#N)c1cccc(-c2cc(C)c(C#N)cc2C)n1,CNWZSXFTLLLRGP-UHFFFAOYSA-N
rxn:4:217250:226352,Cc1cc(-c2c[nH]c3c(C#N)ccnc23)c(Cl)cc1OC(C)C,OSDPGVGEJVSRGG-UHFFFAOYSA-N
rxn:4:210086:226138,Cc1cc(C#N)cc(C2CC2)c1-c1cc(Cl)c2ccnc(C#N)c2c1,NOVOGFCIDUXDPK-UHFFFAOYSA-N
rxn:4:216372:227419,O=[N+]([O-])c1c[nH]c(-c2ccc(C3CCC3)nc2F)n1,OEJQGGOWALJDKJ-UHFFFAOYSA-N
rxn:4:190737:222400,COc1cc2c(cc1-c1ccc(C(=O)Nc3nnn[nH]3)cc1)oc(=O)n2CC1CC1,LRDUWSVIXQAPGZ-UHFFFAOYSA-N
rxn:4:211759:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc3c(Cl)cnnc3c2)cc(F)c1F,WPLWNTLTMRDVDF-UHFFFAOYSA-N
rxn:4:188407:228004,CCOC(=O)c1cnc(-c2ccc(C3CC3)c(Cl)c2)cc1F,FWHIADHSMNYLCH-UHFFFAOYSA-N
rxn:4:219819:227947,COc1ccc(-c2c(C)cc(C#N)cc2C)cc1Cc1nnn[nH]1,SDQZZSRPSXRZPW-UHFFFAOYSA-N
rxn:4:178172:226337,Cc1cc(OCC2OCCO2)cc(C)c1-c1cc(C2CC2)cc(C#N)c1Cl,BDMMMNWTUNBGLU-UHFFFAOYSA-N
rxn:4:188744:227853,COc1cc(-c2cccc3c2ccn3C)ccc1C=C[N+](=O)[O-],LJUPPHZVMANWEQ-UHFFFAOYSA-N
rxn:4:210086:225231,CC1CCCCN1c1cc(-c2cc(Cl)c3ccnc(C#N)c3c2)cnc1Cl,QKEJMSKUTUWNPT-UHFFFAOYSA-N
rxn:4:197526:224188,CC(=O)N1CC(=O)c2c1ccc(-c1ccc(C(=O)N(C(C)C)C(C)C)cc1Cl)c2Cl,WHHUFOWDNGPIOC-UHFFFAOYSA-N
rxn:4:212071:228216,Cc1cc(-c2cncc(C3CC3)c2Cl)cc2[nH]nc(Cl)c12,WICDADOZCSUBGR-UHFFFAOYSA-N
rxn:4:220564:223430,O=[N+]([O-])c1nc(-c2ccc3[nH]nnc3c2)n[nH]1,SGIMCUQRUSYFFG-UHFFFAOYSA-N
rxn:4:182709:227262,CCCOc1cccc(-c2cc(Cl)cc3c2OCC3=O)c1Cl,XAKYLGMGICOJFA-UHFFFAOYSA-N
rxn:4:191360:224983,N#CCc1cc(-c2ccc(C3CC3)cc2-n2cccn2)c(F)cc1Cl,SFJWEPOLDQJANN-UHFFFAOYSA-N
rxn:4:197747:226340,CCN1C(=O)CCc2cc(-c3cc(C#N)cc(C4CC4)c3Cl)ccc21,LBSSNSIFUSNPNK-UHFFFAOYSA-N