Added 310 molecules from epoch 17442 for O15379

O15379_molecules.csv

@@ -31699,3 +31699,313 @@ rxn:2:97754:73038,CCOCC1CCN(c2ccccc2NC(CC)c2cnc(N3CCN(CC)CC3)cc2C)C1,NKOAFAVGUSE
 rxn:2:97909:169584,CCN1CCCC1c1n[nH]c2c1C(NC(C)c1cccc(-c3cnc(OCC(C)C)c(C)c3)c1)CCC2,AXBZEBSWQQVPSW-UHFFFAOYSA-N
 rxn:2:98467:139138,CC1CCN(CC(NC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)c2cccs2)CC1,FTJINMVBJOBNTH-UHFFFAOYSA-M
 rxn:2:98694:144596,CCO[C@H]1CC[C@](C)(N2CCC(NC(c3ccc4c(c3)OCO4)c3nccn3CC)CC2)CC1,VAMNNJDIONIECK-DAEBXUFFSA-N
+rxn:3:10393:63963:120779,O=C1CC(Cn2cc(CSc3ncnc4sc5c(c34)CCCC5)nn2)CN1C1(C(=O)NC2CC3C(C2)C3(F)F)CCCC1,FXAORSCKIGMAOS-UHFFFAOYSA-N
+rxn:3:1086:65592:124926,C[Si](C)(C)C#Cc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,VWAJMLBFPPJOET-UHFFFAOYSA-N
+rxn:3:11519:62781:119857,C=C(C)C[N+](C)(C)Cc1cn(CC2CC(=O)N(C(C(=O)NC3CCC4C(C3)C4(F)F)C3CC3)C2)nn1,NQTXJOXUERWBJN-UHFFFAOYSA-O
+rxn:3:11519:62781:85432,C=C(C)C[N+](C)(C)Cc1cn(CC2CC(=O)N(C(C(=O)NC3CCCC4C3C4(F)F)C3CC3)C2)nn1,BUPVBHBIQRCHKP-UHFFFAOYSA-O
+rxn:3:11707:59852:100874,C=CCn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(OC)CS(=O)(=O)C5)C4)C3)nn2)cn1,TYMMLEDQQLPYLZ-CJHNXZANSA-N
+rxn:3:11707:59852:76650,C=CCn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(COC)CS(=O)(=O)C5)C4)C3)nn2)cn1,VDWXTTZTTSRUDC-CKALXEAQSA-N
+rxn:3:11707:59852:99561,C=CCn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(OCC)CS(=O)(=O)C5)C4)C3)nn2)cn1,OEUZNQUDUOZZLA-CKALXEAQSA-N
+rxn:3:12213:62653:116207,CCSC1(CNC(=O)C(C(C)C)N2CC(Cn3cc([C@@H]4CN(C)C[C@H]4F)nn3)CC2=O)COC1,OGZNVUXYTIGNPR-BKVYSMKUSA-N
+rxn:3:12214:62645:108690,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N(C(C)C(=O)NOCOC)C3)nn2)C1,UOIJWLNJNRLBCI-NEXFUWMNSA-N
+rxn:3:12214:62653:109967,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N(C(C(=O)NC4COCC4OC)C(C)C)C3)nn2)C1,WSKODGLDMYWKEP-CPAZAXSJSA-N
+rxn:3:12214:62653:135842,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N(C(C(=O)Nc4ccsc4OC)C(C)C)C3)nn2)C1,ANZPAMGYQQREMJ-CXIVCQEWSA-N
+rxn:3:12214:62653:88326,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N(C(C(=O)NCOC)C(C)C)C3)nn2)C1,GYYJRLNMMGYUIQ-BWRBCVJASA-N
+rxn:3:12214:62662:69182,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N([C@H](C(=O)NCc4cscc4OC)C(C)C)C3)nn2)C1,YFJMCRNUQNWAFY-UMSAHDAASA-N
+rxn:3:12214:62662:71470,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N([C@H](C(=O)Nc4ccsc4)C(C)C)C3)nn2)C1,MDLZVPKGTMEAFJ-FKWPEGBYSA-N
+rxn:3:12214:62781:69182,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N(C(C(=O)NCc4cscc4OC)C4CC4)C3)nn2)C1,XPDQFDUQYFMDDM-ZQXNBRMPSA-N
+rxn:3:1754:59852:134358,CC(=[Se])NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(CSc4ccc(F)c(F)c4)nn3)C2)CCO1,OFCAIFNAFQWCQX-ZKSQUDLQSA-N
+rxn:3:1754:62782:82904,C[C@H](NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)c1ccc2c(c1)CC2,UMCHGDVAKJOONC-BVSSOPRRSA-N
+rxn:3:17887:59852:105340,CCCc1ccnc(-n2nccc2-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCS(=O)(=O)F)C4)C3)nn2)c1,CPLOXZFVKWHFES-YHNKWQPZSA-N
+rxn:3:17887:59852:121443,CCCc1ccnc(-n2nccc2-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NOS(C)(=O)=O)C4)C3)nn2)c1,DKLADSZAKJMRRC-VJOPYQGCSA-N
+rxn:3:17887:59852:90515,CCCc1ccnc(-n2nccc2-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)N[C@H]5CC[C@@H](CS(=O)(=O)F)CC5)C4)C3)nn2)c1,VBNXVXWNJXGIQQ-QOPNFDOUSA-N
+rxn:3:1911:59852:129658,C=CCN(C)Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)N[Si](C)(C)C(C)C)C3)C2)nn1,WRXILYYRULJWIX-ZJBPFHOOSA-N
+rxn:3:20088:59852:140611,N#Cc1cnc2nc(SCc3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCCC(F)(F)C6)C5)C4)nn3)nn2c1,WBUUIOXTNPVKAF-JJZDCNPZSA-N
+rxn:3:20088:59852:79002,CS(=O)(=O)CCONC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(CSc4nc5ncc(C#N)cn5n4)nn3)C2)CCO1,XCTJKQNFOIAVOJ-RIBPFEIKSA-N
+rxn:3:20088:62782:128859,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NC5CC(F)(F)C5)C5CCCC5)C4)nn3)nn2c1,LBBKEHMCIYAGML-UHFFFAOYSA-N
+rxn:3:20088:62782:129417,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NC5C6CCCC(F)(F)C65)C5CCCC5)C4)nn3)nn2c1,CUBBKKROLOONOD-UHFFFAOYSA-N
+rxn:3:20088:62782:74279,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NC5CC5(F)F)C5CCCC5)C4)nn3)nn2c1,JJHBDMSESMIAIH-UHFFFAOYSA-N
+rxn:3:20088:62782:81112,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NC[C@H]5CC(F)(F)CO5)C5CCCC5)C4)nn3)nn2c1,VHCQWIQOQQNXKP-PWOUQQLPSA-N
+rxn:3:20088:62782:84513,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NC5C6CC(F)(F)CC65)C5CCCC5)C4)nn3)nn2c1,WJJGMPLSJMDUHG-UHFFFAOYSA-N
+rxn:3:20088:62784:129417,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NC5C6CCCC(F)(F)C65)C5CCCCC5)C4)nn3)nn2c1,YYRBHEDBJDKNJM-UHFFFAOYSA-N
+rxn:3:20088:62784:69578,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NCC5C6CCC(F)(F)C65)C5CCCCC5)C4)nn3)nn2c1,UWHIGUHUGGCMGM-UHFFFAOYSA-N
+rxn:3:20088:62824:100024,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N([C@@H](C(=O)NC5CC56CC(F)(F)C6)C5=CCC=CC5)C4)nn3)nn2c1,AOKDGYOOZZPQPZ-MUEFNIMKSA-N
+rxn:3:20088:62824:118957,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N([C@@H](C(=O)NCC5CCC(F)(F)C5)C5=CCC=CC5)C4)nn3)nn2c1,LOOQOVMOECZGOA-RGELYXPASA-N
+rxn:3:20088:62824:95491,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N([C@@H](C(=O)NCC5CCC(F)(F)CC5)C5=CCC=CC5)C4)nn3)nn2c1,CBNDSAAVBNTSGV-GBAXHLBXSA-N
+rxn:3:20088:62829:84513,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N([C@H](C(=O)NC5C6CC(F)(F)CC65)C5CCCCC5)C4)nn3)nn2c1,JXTVATAITUGXRN-QCWJYCNSSA-N
+rxn:3:23188:65592:71310,N#CC1(Cc2cn(CC3CC(=O)N(c4nnc(CC(=O)NC(c5ccsc5)C5CCCCCC5)[nH]4)C3)nn2)CC(F)(F)C1,BQWMOEDVPISFQL-UHFFFAOYSA-N
+rxn:3:23188:65592:83960,C[C@]1(NC(=O)Cc2nnc(N3CC(Cn4cc(CC5(C#N)CC(F)(F)C5)nn4)CC3=O)[nH]2)C[C@@H](c2ccccc2)C1,KMVONAZGMHUHIG-NATKPLEHSA-N
+rxn:3:23188:65592:87002,C[C@H](ONC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1)c1ccccc1,CHPYKEBOYOEREO-BHWOMJMDSA-N
+rxn:3:2512:59852:126814,N#Cc1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)N[C@H]5C[C@@H](F)C5)C4)C3)nn2)cc1F,HVWWXPFMQKBFBV-XHPXUCHRSA-N
+rxn:3:29454:49937:96991,CSc1c(NC(=O)c2[nH]ncc2C2C(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2(F)F)c(=O)c1=O,AJEBAWURKWSOCN-UHFFFAOYSA-O
+rxn:3:29726:49937:160959,CCC[C@H](NC(=O)c1[nH]ncc1C1C(Cn2cc(C3=CCCCCCCCCCC3)nn2)C1(F)F)c1ccc2cc(OC)ccc2c1,CLDGIHZNZMHXSS-AIJCFQAPSA-N
+rxn:3:30323:59852:83860,CC(C)n1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4)C3)nn2)n1,SLWXSNXBBPYSKQ-YUBCUAJFSA-N
+rxn:3:30333:59852:107562,CCCn1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CCC5)C4)C3)nn2)n1,HYGGCVITNVBRHL-VJOPYQGCSA-N
+rxn:3:30333:59852:99561,CCCn1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(OCC)CS(=O)(=O)C5)C4)C3)nn2)n1,UPCXXOYKDNYFBT-VJOPYQGCSA-N
+rxn:3:31205:59852:135135,N#Cc1nc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCC5(F)CCC5)C4)C3)nn2)ccc1F,LPXDFMMQNVLWBL-JGUPTHKFSA-N
+rxn:3:3163:62829:140068,CC[C@H](NC(=O)[C@H](C1CCCCC1)N1CC(Cn2cc(Cc3ccc(F)c(F)c3)nn2)CC1=O)c1ccsc1,NLARUXNRFYQFAH-AJIRKQHISA-N
+rxn:3:31837:62784:134564,N#Cc1ncc(-c2cn(CC3CC(=O)N(C(C(=O)NC[C@@H]4C[C@@H]4F)C4CCCCC4)C3)nn2)cc1F,BSLXTIKKZPTVDM-BQCMUSHCSA-N
+rxn:3:31848:62666:84946,CC(CC(=O)NCc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc([C@H]3[C@@H]4CCCC[C@@H]43)nn2)CC1=O,UFHYKKDSTMCVCG-NIPMDFAYSA-N
+rxn:3:31848:62722:84946,CCC(C(=O)NCc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc([C@H]3[C@@H]4CCCC[C@@H]43)nn2)CC1=O,YAAHGQIMZYCWJZ-ZZLAFWFNSA-N
+rxn:3:32271:59852:112976,C[Si](C)(C)ONC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cc5nc(C6CC6)cn5cc4F)nn3)C2)CCO1,JDRIVBKGXKYXOS-AHTUAUCYSA-N
+rxn:3:3396:59852:83860,CC(C)n1ccnc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)C2)nn1,OPMRIBSCXAVLHG-BIGQVAPZSA-N
+rxn:3:3396:59852:92547,CC(C)n1ccnc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C3)C2)nn1,DLMGPYNYFWWKHH-BIGQVAPZSA-N
+rxn:3:35117:59852:102398,C=C(C)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NOCCCC(C)C)C3)C2)nn1,XKYRZZIRFZTXBP-AQFHOAJTSA-N
+rxn:3:35117:59852:70461,C=C(C)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCCCC(C)C)C3)C2)nn1,MONLCWIESAZMDG-JLMWTWJWSA-N
+rxn:3:35821:59852:100874,C=C(C)c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(OC)CS(=O)(=O)C5)C4)C3)nn2)cc1,AWVAGRWILKYQMK-PSJAQFSKSA-N
+rxn:3:35821:59852:131930,C=C(C)c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CC(C(C)(C)OC)C5)C4)C3)nn2)cc1,UQFKUZFKZVIDOR-AOAFUABBSA-N
+rxn:3:3716:59852:112976,C[Si](C)(C)ONC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccnn4C4CC4(F)F)nn3)C2)CCO1,DWLXFHXCQARMIK-JZFKGDSASA-N
+rxn:3:37650:59852:109946,COC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CCSc5ncc6nccnc6n5)nn4)C3)CCO2)CCS(=O)(=O)C1,AQGUZFIXQJYTGM-JWGUCRCDSA-N
+rxn:3:37650:59852:118061,CC1(C)C(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CCSc5ncc6nccnc6n5)nn4)C3)CCO2)CCS1(=O)=O,ZJGIOHPZGRCNKR-RSVNRSQSSA-N
+rxn:3:37650:59852:119311,CC(C)(C)[Si](C)(C)ONC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(CCSc4ncc5nccnc5n4)nn3)C2)CCO1,YXKLDQIVQWRLGU-CKALXEAQSA-N
+rxn:3:37650:59852:129364,COCC1(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CCSc5ncc6nccnc6n5)nn4)C3)CCO2)CC(F)(F)C1,AWGRGORDAHNBTH-CJHNXZANSA-N
+rxn:3:38870:59852:137368,N#Cc1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CC(F)C5)C4)C3)nn2)ccc1F,CPMKYFISEWFQLP-HQMHWAGKSA-N
+rxn:3:40007:17548:68267,CCn1nc(-c2cn(CC=Cc3cscc3C(=O)NC3(CCOC)CCC(F)(F)CC3)nn2)cc1C,ZNYVZPJOUKEBQE-UHFFFAOYSA-N
+rxn:3:40295:17548:123778,CCn1nc(-c2cn(CC=Cc3csc(CC(=O)NC4(COC)CCC(F)(F)CC4)c3)nn2)cc1C,QVVYHLNRSQQYQK-UHFFFAOYSA-N
+rxn:3:40554:8620:69067,COC(C)CNC(=O)c1cncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,VGSHOBJJAGDILI-UHFFFAOYSA-N
+rxn:3:40554:8620:69401,COCCCNC(=O)c1cncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,MMXMZCVZMXLFIE-UHFFFAOYSA-N
+rxn:3:40559:8620:80289,CCC(NC(=O)c1cccc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)n1)c1cscc1C,YTSJJNMRXCCGFH-UHFFFAOYSA-N
+rxn:3:40856:8620:66336,Cc1cscc1CCCCNC(=O)C1(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)CC1,AXAKXSNIYROTQW-UHFFFAOYSA-N
+rxn:3:40863:8620:67306,CC(NC(=O)[C@H](C)n1cc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1(C)CCC1,VEDKNULREIYYJQ-XJDOXCRVSA-N
+rxn:3:40919:35117:68267,C=C(C)c1cn(CC=Cc2cc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c(F)cn2)nn1,YYZHNKYEBNETQV-UHFFFAOYSA-N
+rxn:3:40919:8620:134916,C=C=CCNC(=O)c1cc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ncc1F,VTMDFGSYISXULU-UHFFFAOYSA-N
+rxn:3:40948:455:140411,COC(CNC(=O)c1ncc(C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)cc1C)C1CCC(F)(F)CC1,ZTUFBLYLVQPBMB-UHFFFAOYSA-N
+rxn:3:40949:8620:80289,CCC(NC(=O)Cc1ccc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)c1cscc1C,UFZLMGGJLLELNI-UHFFFAOYSA-N
+rxn:3:426:59852:120322,CC(C)n1cnc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(CS(=O)(=O)F)CC6)C5)C4)nn3)ncnc21,XEEUPVAJVLOUGY-AQFHOAJTSA-N
+rxn:3:42681:17653:69106,CCCc1cc(-c2cn(CC#Cc3cccnc3C(=O)NC3CCC(F)(F)c4cc(OC)ccc43)nn2)nn1C1CCCC1,MTSLUKZDTRSMDU-UHFFFAOYSA-N
+rxn:3:42681:35051:140411,CCCc1ccc(-c2cn(CC#Cc3cccnc3C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cc1,OFWWLMKIFPRJEL-UHFFFAOYSA-N
+rxn:3:42681:8620:65938,CN(C)C1(c2cn(CC#Cc3cccnc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CCC(F)(F)CC1,MNDNLSNEGRXOBK-UHFFFAOYSA-N
+rxn:3:42683:8620:66990,CCOC1CC1NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,NKVNHCYVNLXQLP-UHFFFAOYSA-N
+rxn:3:42684:12214:66743,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3cccc(C(=O)N[C@@H](c4ccccc4OC)C4CC4)n3)nn2)C1,QPCQSCYIWGLPBF-AZSVPQILSA-N
+rxn:3:42684:12214:66865,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3cccc(C(=O)NC(c4ccccc4OC)C4CCC4)n3)nn2)C1,UTRHWCMFAFTKSA-KDKXARBFSA-N
+rxn:3:42685:12214:66743,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3ccc(C(=O)N[C@@H](c4ccccc4OC)C4CC4)cn3)nn2)C1,SDQBCBKFQSSJEV-FKCDAAJZSA-N
+rxn:3:42685:8620:69401,COCCCNC(=O)c1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)nc1,HQFLMRNNWCSCRR-UHFFFAOYSA-N
+rxn:3:42686:5180:123778,CCCC(Cc1cn(CC#Cc2ncccc2C(=O)NC2(COC)CCC(F)(F)CC2)nn1)c1cccnc1,WNEFIUHEDWFDCC-UHFFFAOYSA-N
+rxn:3:42686:6149:80299,CCc1c(-c2cn(CC#Cc3ncccc3C(=O)NC(C)(C)C3CCCC(F)(F)C3)nn2)cnn1C,JOVNIXQDKQHCMR-UHFFFAOYSA-N
+rxn:3:42688:8620:68326,CCCC(NC(=O)c1cc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1)c1cccs1,COEJMBGNGARTPP-UHFFFAOYSA-N
+rxn:3:42987:12214:66865,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3cnn([C@@H](C)C(=O)NC(c4ccccc4OC)C4CCC4)c3)nn2)C1,LHVQCALYHFACSJ-AHIFJFPDSA-N
+rxn:3:42987:8620:65891,C[C@@H](C(=O)Nc1csc(C2CCC2)c1)n1cc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,XZBZHSRNWIZNSX-IBGZPJMESA-N
+rxn:3:43044:8620:69936,Cc1csc(C)c1NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1F,MPUWSSYGGSTPCJ-UHFFFAOYSA-N
+rxn:3:43074:2259:68958,CCN1CCC(c2cn(CC#Cc3ccc(CC(=O)NC(c4ccc(OC)cc4)C4CC4)nc3)nn2)CC1,SFUSTVQEZYMTFH-UHFFFAOYSA-N
+rxn:3:43074:8620:65938,CN(C)C1(c2cn(CC#Cc3ccc(CC(=O)NCC4COCCS(=O)(=O)C4)nc3)nn2)CCC(F)(F)CC1,JSSBSIZIGPQNED-UHFFFAOYSA-N
+rxn:3:43074:8620:67005,CCC[C@@H](NC(=O)Cc1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1CCCC1,WBSIKBXGPUGKNO-RUZDIDTESA-N
+rxn:3:43164:16799:68820,CCc1c(-c2cn(CC#Cc3ccc(CC(=O)NC4CSC4C4CCCC4)cc3F)nn2)cnn1C1CC1,IKPFNTWHRJQDOI-UHFFFAOYSA-N
+rxn:3:43217:16799:66755,CCc1c(-c2cn(CC#Cc3ccc(OC)c(C(=O)NCC(C)C4CCC(F)(F)CC4)c3)nn2)cnn1C1CC1,USDYLCLITYJKLG-UHFFFAOYSA-N
+rxn:3:432:59852:120322,CC(C)n1ncc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(CS(=O)(=O)F)CC6)C5)C4)nn3)ncnc21,CWEWGWWOKQTDKM-IERKJGKXSA-N
+rxn:3:43417:11519:69578,C=C(C)C[N+](C)(C)Cc1cn(C2C=CCC(C(=O)NCC3C4CCC(F)(F)C43)C2)nn1,AZOGZUZXHFNJBZ-UHFFFAOYSA-O
+rxn:3:43417:5906:68267,COCCC1(NC(=O)C2CC=CC(n3cc(CSc4c(C)nc5ccccn45)nn3)C2)CCC(F)(F)CC1,GFGJYMADTWBYDF-UHFFFAOYSA-N
+rxn:3:43417:6449:68267,C=CCCn1cc(-c2cn(C3C=CCC(C(=O)NC4(CCOC)CCC(F)(F)CC4)C3)nn2)cn1,IRKGTEDVGIZWSR-UHFFFAOYSA-N
+rxn:3:43417:6590:67726,N#Cc1c(C2CCC2)nn2ccn(Cc3cn(C4C=CCC(C(=O)NCC(F)(F)C5CC5)C4)nn3)c12,JWVNWILUHQHMCR-UHFFFAOYSA-N
+rxn:3:43417:6614:69696,CC(C)(NC(=O)C1CC=CC(n2cc(Cn3ccn4ncc(C#N)c34)nn2)C1)C(F)(F)C1CCCC1,RGEJSDUZGBUDCO-UHFFFAOYSA-N
+rxn:3:43417:6660:67879,C[Si](C)(C)OCCCNC(=O)C1CC=CC(n2cc(Cn3nc(-c4cnccn4)c4c3CCC4)nn2)C1,WZRPELYGUUPGBY-UHFFFAOYSA-N
+rxn:3:43417:6825:69509,CCOC1(CNC(=O)C2CC=CC(n3cc(Cn4cc(C#N)c(-c5ccncc5)n4)nn3)C2)CCC(F)(F)CC1,DWZDYJRPZIVTCG-UHFFFAOYSA-N
+rxn:3:43417:7654:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3ncnc4ccsc34)nn2)C1)C1CCC(F)(F)CC1,VURAEHAHEAHKEH-UHFFFAOYSA-N
+rxn:3:43417:8620:108829,Cc1cscc1C#CCCNC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,CJYKKEOWUPMYRR-UHFFFAOYSA-N
+rxn:3:43417:8620:109670,Cc1sccc1C#CCNC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,QTFVMGSDTHZJHM-UHFFFAOYSA-N
+rxn:3:43417:8620:110835,CCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1csc(C)c1,BVLHEHVYTFRUBP-UHFFFAOYSA-N
+rxn:3:43417:8620:113279,CSCc1sccc1C#CCNC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,DLGOKPKDSKWFCS-UHFFFAOYSA-N
+rxn:3:43417:8620:118677,CCCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1ccc2c(c1)CCC2,DKHZGSWZINYDFZ-UHFFFAOYSA-N
+rxn:3:43417:8620:125975,CC(C)Oc1ccc(SNC(=O)C2CC=CC(n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2)cc1,YDKCDFTXUNWBQR-UHFFFAOYSA-N
+rxn:3:43417:8620:130438,CCC(CC)Oc1ccc(NC(=O)C2CC=CC(n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2)cc1,FLPKVSHKBLIRSC-UHFFFAOYSA-N
+rxn:3:43417:8620:133540,CCCCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1ccc(C)c(C)c1,PVELZPOPKYFFDJ-UHFFFAOYSA-N
+rxn:3:43417:8620:133988,CC(C)c1sccc1NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,PEZYITPETCKBKE-UHFFFAOYSA-N
+rxn:3:43417:8620:138656,CCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1cc(C)cs1,RCUXEJUBVNFTTL-UHFFFAOYSA-N
+rxn:3:43417:8620:140064,CCCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1cccc(C)c1C,OYPSELYKRMBFOA-UHFFFAOYSA-N
+rxn:3:43417:8620:141793,CC(CCc1cccs1)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,UAGYPPFYWGUSNP-UHFFFAOYSA-N
+rxn:3:43417:8620:85769,CCCC(Cc1cccc(C)c1)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,YXWOVUZAAOURPX-UHFFFAOYSA-N
+rxn:3:43417:8620:88283,CC[C@H](NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1sccc1C,YDEIYFQCJRISCG-MHJFOBGBSA-N
+rxn:3:43417:8620:88821,Cc1sccc1C#CCCNC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,VODQBYGYTXPZGV-UHFFFAOYSA-N
+rxn:3:43417:8620:91909,Cc1cscc1C#CCNC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,VKUYTCLUSJQULN-UHFFFAOYSA-N
+rxn:3:43417:8620:93001,CCCC(Cc1ccc(C)cc1)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,JEQMILZGDRKPBY-UHFFFAOYSA-N
+rxn:3:43417:8620:99909,CC(C)CCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1ccsc1,CYHITEFJFXIBFC-UHFFFAOYSA-N
+rxn:3:43417:9994:68777,COCC1(NC(=O)C2CC=CC(n3cc(CSc4nc(-c5ccc(F)c(F)c5)cs4)nn3)C2)CC(C)(C)C1,MGZGXFRCCBPHTB-UHFFFAOYSA-N
+rxn:3:43458:1911:84513,C=CCN(C)Cc1cn(C(COCC)C(=O)NC2C3CC(F)(F)CC32)nn1,DPWNESDWILFTFE-UHFFFAOYSA-N
+rxn:3:43458:29454:85714,CCOCC(C(=O)NCC1CCC(F)(F)CO1)n1cc(C[N+]23CN4CN(CN(C4)C2)C3)nn1,ALDNRNWUINRDFU-UHFFFAOYSA-O
+rxn:3:43458:35117:123778,C=C(C)c1cn(C(COCC)C(=O)NC2(COC)CCC(F)(F)CC2)nn1,URJKUVCMZJGBOH-UHFFFAOYSA-N
+rxn:3:43458:35117:68267,C=C(C)c1cn(C(COCC)C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,PANRCANNCFQELY-UHFFFAOYSA-N
+rxn:3:43458:8620:66029,CCOCC(C(=O)NOCc1csc2ccccc12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,TXOBQTPETVAMID-UHFFFAOYSA-N
+rxn:3:43780:1032:66061,C[C@@H](NC(=O)CC#Cc1cccc(-n2cc(CCN3CCN(C)CC3)nn2)c1)C1CC(F)C1,XPZDTHUHYNYAPT-JSRJAPPDSA-N
+rxn:3:43780:11707:68267,C=CCn1cc(-c2cn(-c3cccc(C#CCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)cn1,FHXIHVCMFBWCCQ-UHFFFAOYSA-N
+rxn:3:43780:17548:68267,CCn1nc(-c2cn(-c3cccc(C#CCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)cc1C,BICQZIAEZGYEID-UHFFFAOYSA-N
+rxn:3:43780:17621:68267,CCn1nc(-c2cn(-c3cccc(C#CCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)cc1C1CCC1,ITWAMXKODUIBRK-UHFFFAOYSA-N
+rxn:3:43780:28143:140411,COC(CNC(=O)CC#Cc1cccc(-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)c1)C1CCC(F)(F)CC1,HNWLBTGVAHSJAG-PAZKDMBFSA-N
+rxn:3:43780:28143:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)c2)CCC(F)(F)CC1,BPASFDYZHHFQKU-PSWAGMNNSA-N
+rxn:3:43780:28143:82501,C[C@H](NC(=O)CC#Cc1cccc(-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)c1)C1CCC(F)(F)CC1,GBSKAQZIBYPJOA-NKKJXINNSA-N
+rxn:3:43780:31814:65834,CCCC(CCC)NC(=O)CC#Cc1cccc(-n2cc(C3(CN(C)C)CC3)nn2)c1,DAEKZAYDYHSPDJ-UHFFFAOYSA-N
+rxn:3:43780:3731:69665,COC[C@@]1(C)CCC[C@@H]1NC(=O)CC#Cc1cccc(-n2cc(-c3ccn(C4CC4(F)F)n3)nn2)c1,FIPCMRQCVVAAMS-OPEVTLNRSA-N
+rxn:3:43780:5180:66436,CCCC(Cc1cn(-c2cccc(C#CCC(=O)N[C@H]3CCCC[C@H](OC)C3)c2)nn1)c1cccnc1,NVESLQSJCUXRJC-AQKBOXHLSA-N
+rxn:3:43780:5478:67306,CC(NC(=O)CC#Cc1cccc(-n2cc(CN3CCC(N(C)C)C3)nn2)c1)C1(C)CCC1,CKJMAGQIDJSWMQ-UHFFFAOYSA-N
+rxn:3:43780:5558:67374,CC(C)(NC(=O)CC#Cc1cccc(-n2cc(-c3cnn(CC4CC4)c3)nn2)c1)C1CCC(F)(F)C1,MWCNWDVVIRQILE-UHFFFAOYSA-N
+rxn:3:43780:5558:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4cnn(CC5CC5)c4)nn3)c2)CCC(F)(F)CC1,JDGXOBRLOCLOOR-UHFFFAOYSA-N
+rxn:3:43780:6136:116232,CCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NC(C)(C)CC(F)(F)C4CCCC4)c3)nn2)c1C1CCC1,JPNRIEUUCPUXII-UHFFFAOYSA-N
+rxn:3:43780:6149:68267,CCc1c(-c2cn(-c3cccc(C#CCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)cnn1C,FGULOMDVNMHEMH-UHFFFAOYSA-N
+rxn:3:43780:6382:67474,CCC1C(F)(F)C12CCC(NC(=O)CC#Cc1cccc(-n3cc(-c4nccc(N(C)C)n4)nn3)c1)CC2,JANCELUCPRUGJZ-UHFFFAOYSA-N
+rxn:3:43780:6403:66044,CC[C@H](NC(=O)CC#Cc1cccc(-n2cc(-c3cnc(N4CCN(C)CC4)nc3)nn2)c1)c1cc(OC)cc(OC)c1,URTSNOSUTXUJMX-LJAQVGFWSA-N
+rxn:3:43780:8620:69083,CC(NC(=O)CC#Cc1cccc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1COC1,HQDLACRWAGEHBW-UHFFFAOYSA-N
+rxn:3:44002:35117:68267,C=C(C)c1cn(CCC#Cc2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)s2)nn1,ODBVOGRICHKZOV-UHFFFAOYSA-N
+rxn:3:44053:35117:68267,C=C(C)c1cn(CCC#Cc2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)o2)nn1,XRQDYIJHOXTIJA-UHFFFAOYSA-N
+rxn:3:4420:59852:120322,N#Cc1ncn(Cc2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CC5)C4)C3)nn2)n1,XOEGPRDKQIWNLA-SYUDBMKNSA-N
+rxn:3:44414:2259:67435,CCN1CCC(c2cn(CCC#Cc3cnc(C(=O)NC(c4ccccc4)C4(O[Si](C)(C)C)CCC4)nc3)nn2)CC1,NMKQGDZDRSIVJY-UHFFFAOYSA-N
+rxn:3:44518:35117:69427,C=C(C)c1cn(CCC#Cc2ncccc2C(=O)N[C@@H](c2cccc(OC)c2OC)C2CCCC2)nn1,ANUPVFMGQWOEFX-HHHXNRCGSA-N
+rxn:3:44520:17548:140411,CCn1nc(-c2cn(CCC#Cc3ccnc(C(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)cc1C,BPQYCABYNNEBTG-UHFFFAOYSA-N
+rxn:3:44520:6136:67374,CCn1ncc(-c2cn(CCC#Cc3ccnc(C(=O)NC(C)(C)C4CCC(F)(F)C4)c3)nn2)c1C1CCC1,KONWPXFWXQTPRJ-UHFFFAOYSA-N
+rxn:3:44520:6149:69871,CCc1c(-c2cn(CCC#Cc3ccnc(C(=O)NC(C)CC4CCC(F)(F)CC4)c3)nn2)cnn1C,PCAOMWWMFSBQDA-UHFFFAOYSA-N
+rxn:3:44520:6149:75644,CCc1c(-c2cn(CCC#Cc3ccnc(C(=O)NCC(F)(F)C(OC)C4CC4)c3)nn2)cnn1C,LFEJCGOLQBITEQ-UHFFFAOYSA-N
+rxn:3:44520:6149:80299,CCc1c(-c2cn(CCC#Cc3ccnc(C(=O)NC(C)(C)C4CCCC(F)(F)C4)c3)nn2)cnn1C,XLBAYUADGAJTQI-UHFFFAOYSA-N
+rxn:3:44520:709:116232,CC=Cc1cn(CCC#Cc2ccnc(C(=O)NC(C)(C)CC(F)(F)C3CCCC3)c2)nn1,UVGOFWOEWKTJSY-UHFFFAOYSA-N
+rxn:3:44703:35117:67005,C=C(C)c1cn(CCC#Cc2cc(C(=O)N[C@H](CCC)C3CCCC3)ccc2F)nn1,YQTUWBXQEXIWQL-HSZRJFAPSA-N
+rxn:3:44710:35117:67005,C=C(C)c1cn(CCC#Cc2ccc(C(=O)N[C@H](CCC)C3CCCC3)c(F)c2)nn1,LBWJRGGIRPLCHL-HSZRJFAPSA-N
+rxn:3:44822:35117:69427,C=C(C)c1cn(CCC#Cc2cc(C(=O)N[C@@H](c3cccc(OC)c3OC)C3CCCC3)c(F)cn2)nn1,OTDBHSMLYRXPQW-HHHXNRCGSA-N
+rxn:3:44824:35117:68023,C=C(C)c1cn(CCC#Cc2nccc(C(=O)N[C@H](c3ccc(OC)cc3C)C3CCCCC3)c2F)nn1,ZSPZXBXHUWDFLE-LJAQVGFWSA-N
+rxn:3:46055:35117:69509,C=C(C)c1cn(CCC=Cc2cccnc2C(=O)NCC2(OCC)CCC(F)(F)CC2)nn1,RJGGYQTYWRFUKR-UHFFFAOYSA-N
+rxn:3:46056:8620:68455,C[C@@H](Cc1ccsc1)NC(=O)c1ccnc(C=CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,LWLPSLPZJJBDRL-FQEVSTJZSA-N
+rxn:3:462:59852:120322,CC(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CC5)C4)C3)nn2)cn1,OWTAWQGWFODFIL-CKALXEAQSA-N
+rxn:3:49507:1911:140411,C=CCN(C)Cc1cn(-c2ccccc2C#CC(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,MZQGUWCPPDQBGS-UHFFFAOYSA-N
+rxn:3:49508:16799:80299,CCc1c(-c2cn(-c3cccc(C#CC(=O)NC(C)(C)C4CCCC(F)(F)C4)c3)nn2)cnn1C1CC1,BTIQQSXLSRXIFP-UHFFFAOYSA-N
+rxn:3:49508:17548:140411,CCn1nc(-c2cn(-c3cccc(C#CC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)cc1C,OOHIRTZVKGYRSC-UHFFFAOYSA-N
+rxn:3:49508:8620:65834,CCCC(CCC)NC(=O)C#Cc1cccc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,CCVQCVWEOBYEKC-UHFFFAOYSA-N
+rxn:3:49508:8620:65919,Cc1csc(C2CC2CCNC(=O)C#Cc2cccc(-n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)c1,SNHOUTXJICDTBK-UHFFFAOYSA-N
+rxn:3:49508:8620:66222,C[C@H](CNC(=O)C#Cc1cccc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1CC(F)C1,IMSKRZAVXXOOOX-KMFTYDHNSA-N
+rxn:3:49508:8620:68856,CCCCC(CC)NC(=O)C#Cc1cccc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,VJXNGNMJLDYUHK-UHFFFAOYSA-N
+rxn:3:49508:8620:69346,CC1CC(NC(=O)C#Cc2cccc(-n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)CC(C)O1,DGHLEENJPGWTMQ-UHFFFAOYSA-N
+rxn:3:49508:8620:69498,CC1CC1CCCNC(=O)C#Cc1cccc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,VOXFEVIWSPHCAB-UHFFFAOYSA-N
+rxn:3:49937:27942:69733,CN(C)c1ccncc1-c1cn(CC2C(c3cn[nH]c3C(=O)NCC3(OC4COC4)CCCCC3)C2(F)F)nn1,AGBUEFCMJFTRKI-UHFFFAOYSA-N
+rxn:3:50700:17647:134358,CCC(CC)n1nc(-c2cn(CC3C(c4ccc(C(=O)NC(C)=[Se])c(C)c4)C3(F)F)nn2)cc1C1CCCC1,SZOBOZKOQNQWCN-UHFFFAOYSA-N
+rxn:3:50788:12049:100517,CCSC1CC(NC(=O)[C@H](C)n2cc(C3C(Cn4cc(C5(N(C)C)CCCCC5)nn4)C3(F)F)cn2)C1,SJEPFDRNOFEHJF-JMQGYIBLSA-N
+rxn:3:50788:23195:69859,C[C@@H](C(=O)N[C@H]1CC[Se]C1)n1cc(C2C(Cn3cc(CC4(CN(C)C)CCC4)nn3)C2(F)F)cn1,KLXDSQKKGXMGEQ-GYIPLFPLSA-N
+rxn:3:50788:28143:127434,COC1(CNC(=O)[C@H](C)n2cc(C3C(Cn4cc([C@H]5CC[C@@H](N(C)C)CC5)nn4)C3(F)F)cn2)COC1,IWUJLGQQBINUMQ-JDVAUVQTSA-N
+rxn:3:50788:28143:86312,CC(NC(=O)[C@H](C)n1cc(C2C(Cn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)C2(F)F)cn1)C1(C)COCOC1,NPVRXZBEAJXKEA-NACPOQNJSA-N
+rxn:3:50788:31814:112224,CC(NC(=O)[C@H](C)n1cc(C2C(Cn3cc(C4(CN(C)C)CC4)nn3)C2(F)F)cn1)C1(F)CC1,YRPSCBGPDHNHKQ-XTHYRFMTSA-N
+rxn:3:50788:31814:135904,CC(NC(=O)[C@H](C)n1cc(C2C(Cn3cc(C4(CN(C)C)CC4)nn3)C2(F)F)cn1)C1CCCOC1,LEJVXZYCXGOCDE-GDIMNFGDSA-N
+rxn:3:50788:39618:141744,CC1CC(NC(=O)[C@H](C)n2cc(C3C(Cn4cc(CN(C)C5CCN(C)CC5)nn4)C3(F)F)cn2)C1,JDAADSAFFMPZCH-BQFXUBIOSA-N
+rxn:3:50788:7852:69083,CC(NC(=O)[C@H](C)n1cc(C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)cn1)C1COC1,QAGPNMXJSUYWRL-HPZNONBHSA-N
+rxn:3:50788:7852:96838,C[C@@H](C(=O)NC1COCOC1)n1cc(C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)cn1,ULLFDSGHHOCHOE-YQHFOJDRSA-N
+rxn:3:50788:8634:65952,C[C@@H](C(=O)NOC1CCOC1)n1cc(C2C(Cn3cc(C4(N(C)C)CCC4)nn3)C2(F)F)cn1,CAFPWXIQMTXHNM-SZVPOOPASA-N
+rxn:3:50803:8620:65834,CCCC(CCC)NC(=O)c1ccc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1,CCMGSLCDNRSEPX-UHFFFAOYSA-N
+rxn:3:50873:17647:142033,CCC(CC)n1nc(-c2cn(CC3C(c4cnc(C(=O)NOC)c(C)c4)C3(F)F)nn2)cc1C1CCCC1,WHCZQYCWYYLJJC-UHFFFAOYSA-N
+rxn:3:50874:7852:107453,CCC(CC)NC(=O)Cc1ccc(C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)cn1,STMNVRRVEKPZSX-UHFFFAOYSA-N
+rxn:3:50874:7852:71167,CC(NC(=O)Cc1ccc(C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)cn1)C1(C)COC1,GLXPGUJPVJHRMF-UHFFFAOYSA-N
+rxn:3:51042:16799:68373,CCc1c(-c2cn(CC3C(c4ccc(OC)c(C(=O)NCC5(C)CSC5)c4)C3(F)F)nn2)cnn1C1CC1,RYEHCUWYKXCUKT-UHFFFAOYSA-N
+rxn:3:51060:15501:115804,CCC(C)n1cc(-c2cn(CC3C(c4ccc(C(=O)Nc5sccc5C)c(OC)c4)C3(F)F)nn2)c(C2CCCC2)n1,WSLMCOMZJNUVDV-UHFFFAOYSA-N
+rxn:3:51060:15501:92663,CCC(C)n1cc(-c2cn(CC3C(c4ccc(C(=O)Nc5ccsc5C)c(OC)c4)C3(F)F)nn2)c(C2CCCC2)n1,WDPMDOUFTLIUHJ-UHFFFAOYSA-N
+rxn:3:51060:16887:101193,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5scc6c5CCC6)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,BYATYEVAYFKJSM-UHFFFAOYSA-N
+rxn:3:51060:16887:111277,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5c(C)cccc5C)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,ANWMBODDYPRGAS-UHFFFAOYSA-N
+rxn:3:51060:16887:131041,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)NC5CCc6cscc6C5)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,HBCCNPRRLGXKEJ-UHFFFAOYSA-N
+rxn:3:51060:16887:69936,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5c(C)csc5C)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,HTWYDXGZHBBIPH-UHFFFAOYSA-N
+rxn:3:51060:16887:82186,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5scc(C)c5C)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,HLMKVYQKHDQXMZ-UHFFFAOYSA-N
+rxn:3:51063:16887:115804,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(OC)cc4C(=O)Nc4sccc4C)C3(F)F)nn2)c1C1CCCC1,TTZWHECTZWSTLV-UHFFFAOYSA-N
+rxn:3:51281:17569:134358,CCc1cc(-c2cn(CC3C(c4ccc(C5(C(=O)NC(C)=[Se])CC5)cc4)C3(F)F)nn2)nn1C1CCCCC1,OUIQFWRIEOLZHK-UHFFFAOYSA-N
+rxn:3:5199:59852:120368,CC(Cc1cccs1)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NOCC4CC(F)(F)C4)C3)C2)nn1,OHAQEFWRYJEWHN-RQOSSDEQSA-N
+rxn:3:52876:8620:134645,CCc1sccc1NC(=O)c1ncc(C2CC2CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1C,ZFMRAZNNACTXJT-UHFFFAOYSA-N
+rxn:3:52876:8620:76320,Cc1cscc1NC(=O)c1ncc(C2CC2CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1C,ZPFLENPDBZBFEC-UHFFFAOYSA-N
+rxn:3:54202:7852:119359,CCC(NC(=O)c1ccncc1C1C(CCn2cc(C3(N(C)C)CCN(C)CC3)nn2)C1(F)F)C1CC1,DIVXLBVZDAWMFR-UHFFFAOYSA-N
+rxn:3:5463:65592:102072,CC[C@H](NC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)c1ccc(OC)c(C)c1,BLNNJSXHHKYQEN-ZYZRXSCRSA-N
+rxn:3:5463:65592:69156,CCC(NC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)c1ccc(OC)c(C)c1,BLNNJSXHHKYQEN-UHFFFAOYSA-N
+rxn:3:5477:59852:132400,CS(=O)(=O)CNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cnn(C5CC5(F)F)c4)nn3)C2)CCO1,SZISLWZJBNURQF-FLUDSOCJSA-N
+rxn:3:55877:8620:137180,CCCC(NC(=O)c1cncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)c1sccc1C,ABEYFXUKNRXRIB-UHFFFAOYSA-N
+rxn:3:55877:8620:68832,COCC(C)ONC(=O)c1cncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,STKKUQIMOGEGHC-UHFFFAOYSA-N
+rxn:3:56245:8620:67306,CC(NC(=O)[C@H](C)n1cc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1(C)CCC1,HALNWGGYRMCPMF-GXYLUKSESA-N
+rxn:3:56245:8680:69877,COCC#Cc1cccc(NC(=O)[C@H](C)n2cc(C3CC3Cn3cc(C4CC5(CCC(F)(F)CC5)C4)nn3)cn2)c1,GJVUHXDFXKHTGM-YDOZCGBKSA-N
+rxn:3:56436:16799:68820,CCc1c(-c2cn(CC3CC3c3ccc(CC(=O)NC4CSC4C4CCCC4)c(F)c3)nn2)cnn1C1CC1,IKVOWQWFDJFEOX-UHFFFAOYSA-N
+rxn:3:57297:8620:68255,CC(C)c1ccc(NC(=O)c2cscc2CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)s1,RVIAGMSWNFWXNZ-UHFFFAOYSA-N
+rxn:3:57:59852:121443,CS(=O)(=O)ONC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4nc(C(F)(F)F)cs4)nn3)C2)CCO1,BGCRDVDDNHPEMQ-QAYQGLBKSA-N
+rxn:3:57881:8620:69067,COC(C)CNC(=O)c1cncc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,JNPNMNRJEQJUPR-UHFFFAOYSA-N
+rxn:3:57881:8620:69632,CO[C@@H](C)CNC(=O)c1cncc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,JNPNMNRJEQJUPR-KRWDZBQOSA-N
+rxn:3:57883:8620:69642,CC(Cc1ccsc1)NC(=O)c1ccc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,KUHLEROGNHDHMU-UHFFFAOYSA-N
+rxn:3:57890:8620:66915,C[C@H](NC(=O)c1ccncc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CC1,XCBOYHMRBOIRCW-SFHVURJKSA-N
+rxn:3:58229:35117:68023,C=C(C)c1cn(CCCc2cc(C(=O)N[C@H](c3ccc(OC)cc3C)C3CCCCC3)c(F)cn2)nn1,GUAURONHTIRELM-NDEPHWFRSA-N
+rxn:3:59852:27942:120368,CN(C)c1ccncc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NOCC4CC(F)(F)C4)C3)C2)nn1,HXOCZWUFKQMOOO-SCCQQYQZSA-N
+rxn:3:59852:31205:81033,N#Cc1nc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCCC5(F)CC5)C4)C3)nn2)ccc1F,LLCDZQDTQYQHGW-JGUPTHKFSA-N
+rxn:3:59852:31205:86559,N#Cc1nc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5C(F)(F)C56CC6)C4)C3)nn2)ccc1F,BPNVBIDUGIPXOD-KXQCHAAKSA-N
+rxn:3:59852:3396:83860,CC(C)n1ccnc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)C2)nn1,OPMRIBSCXAVLHG-BIGQVAPZSA-N
+rxn:3:59852:34484:92547,CC(C)n1nccc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C3)C2)nn1,MNVWIZKIHLWDQQ-YUBCUAJFSA-N
+rxn:3:59852:39288:85328,CCN(C)Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)N[C@H](COC)C(C)C)C3)C2)nn1,SJODGAVUKJSJNL-JQMRATEZSA-N
+rxn:3:59852:39909:120368,N#Cc1cnn(Cc2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NOCC5CC(F)(F)C5)C4)C3)nn2)c1,WVAOSEFLRBPGAV-SAMMEDMISA-N
+rxn:3:59957:8620:66336,Cc1cscc1CCCCNC(=O)C[C@H](C)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,BGQNRRUSBALDAO-SFHVURJKSA-N
+rxn:3:60038:8620:68951,CCCCC#Cc1ccccc1NC(=O)C1CCCC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,KMTBOKQOPUCEMM-UHFFFAOYSA-N
+rxn:3:60340:8620:65834,CCCC(CCC)NC(=O)c1ccc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c(C)c1,HEULLLDEMVLYSR-UHFFFAOYSA-N
+rxn:3:60580:1251:116232,C=CC[C@@H](C(=O)NC(C)(C)CC(F)(F)C1CCCC1)n1cc(-c2ccc(N(C)C)nc2)nn1,MYZBSQLIJWDAOB-FQEVSTJZSA-N
+rxn:3:60580:2850:116232,C=CC[C@@H](C(=O)NC(C)(C)CC(F)(F)C1CCCC1)n1cc(-c2cccnc2N(C)C)nn1,GCGVJBFBJYGYFZ-FQEVSTJZSA-N
+rxn:3:60580:2850:140411,C=CC[C@@H](C(=O)NCC(OC)C1CCC(F)(F)CC1)n1cc(-c2cccnc2N(C)C)nn1,XFOKEYMGGGCBRY-XJDOXCRVSA-N
+rxn:3:60580:31814:82628,C=CC[C@@H](C(=O)NC(C1CC1)C(C)(F)F)n1cc(C2(CN(C)C)CC2)nn1,AJTRAWVWXNQOIT-LBAUFKAWSA-N
+rxn:3:60580:32254:140411,C=CC[C@@H](C(=O)NCC(OC)C1CCC(F)(F)CC1)n1cc(-c2cncc(N(C)C)c2)nn1,AFMBMOVFNOTVBA-BGERDNNASA-N
+rxn:3:60580:8620:105967,C=CC[C@@H](C(=O)N[C@@H](c1ccsc1)C1CCCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,QDDVRZTWBUJMJG-RBBKRZOGSA-N
+rxn:3:60580:8620:68146,C=CC[C@@H](C(=O)Nc1ccc(CCC2CC2)cc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LDMCITMBBJNZFP-QFIPXVFZSA-N
+rxn:3:60580:8620:68334,C=CC[C@@H](C(=O)NC(c1ccco1)C1CCCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LMNGXGXXLBWSFB-YDNXMHBPSA-N
+rxn:3:60580:8620:68498,C=CC[C@@H](C(=O)NCc1ccc(CCC)cc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,MWQWZENUJNSGMZ-NRFANRHFSA-N
+rxn:3:60580:8620:69748,C=CC[C@@H](C(=O)Nc1cc(CC)cc(CC)c1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,VTCAWVKMTCQIDU-NRFANRHFSA-N
+rxn:3:60580:8620:69832,C=CC[C@@H](C(=O)NCCc1ccc2c(c1)OCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LFXVPHDMVTXJFQ-SFHVURJKSA-N
+rxn:3:60580:8620:70226,C=CC[C@@H](C(=O)NCC(CC)c1ccc(C)cc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,GPQQWAUIIASCRE-IAXKEJLGSA-N
+rxn:3:60580:8620:70318,C=CC[C@@H](C(=O)NCCC1CC1c1ccc2ccsc2c1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,XRAODYRCLCROHX-VNXZQDSDSA-N
+rxn:3:60582:1251:116232,C=CC[C@H](C(=O)NC(C)(C)CC(F)(F)C1CCCC1)n1cc(-c2ccc(N(C)C)nc2)nn1,MYZBSQLIJWDAOB-HXUWFJFHSA-N
+rxn:3:60582:2850:116232,C=CC[C@H](C(=O)NC(C)(C)CC(F)(F)C1CCCC1)n1cc(-c2cccnc2N(C)C)nn1,GCGVJBFBJYGYFZ-HXUWFJFHSA-N
+rxn:3:60582:31814:100703,C=CC[C@H](C(=O)NC1(C)CC(F)(F)C1)n1cc(C2(CN(C)C)CC2)nn1,MRIYPJFNEAZODM-CYBMUJFWSA-N
+rxn:3:60582:32254:116232,C=CC[C@H](C(=O)NC(C)(C)CC(F)(F)C1CCCC1)n1cc(-c2cncc(N(C)C)c2)nn1,NLLMHJURDYIOJU-OAQYLSRUSA-N
+rxn:3:60582:8620:65828,C=CC[C@H](C(=O)N[C@@H](c1sccc1C)C1CCOCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,KPGWGAXKDCVXCA-IFMALSPDSA-N
+rxn:3:60582:8620:67936,C=CC[C@H](C(=O)NC1(c2ccc(C3CC3)cc2)CC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,YPWBUFVRFCIUIW-JOCHJYFZSA-N
+rxn:3:60582:8620:68127,C=CC[C@H](C(=O)N[C@@H](c1ccoc1)C1CCCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,IQHXWTMBUPGBAR-IFMALSPDSA-N
+rxn:3:60582:8620:68334,C=CC[C@H](C(=O)NC(c1ccco1)C1CCCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LMNGXGXXLBWSFB-LCQOSCCDSA-N
+rxn:3:60582:8620:69089,C=CC[C@H](C(=O)N[C@@H](C)c1cccc2c1OCCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,JZENGWQPRIBWKK-PKOBYXMFSA-N
+rxn:3:60582:8620:69386,C=CC[C@H](C(=O)NCc1ccccc1-c1csc(C)c1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,SFPXPXMDFBLTJM-HSZRJFAPSA-N
+rxn:3:60582:8620:69428,C=CC[C@H](C(=O)NCCc1cc(C)cc(C)c1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,ZXOFITCHGHQREP-OAQYLSRUSA-N
+rxn:3:60582:8620:69832,C=CC[C@H](C(=O)NCCc1ccc2c(c1)OCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LFXVPHDMVTXJFQ-GOSISDBHSA-N
+rxn:3:60582:8620:69886,C=CC[C@H](C(=O)NCCSc1ccc2c(c1)OCCCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,XAYIXGJZKKESTQ-HXUWFJFHSA-N
+rxn:3:60582:8620:69965,C=CC[C@H](C(=O)NC1(c2ccco2)CC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LTNKSKKUGUJXSY-MRXNPFEDSA-N
+rxn:3:60588:17548:140411,CCn1nc(-c2cn([C@H](CC(C)C)C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cc1C,DLNRLYUIVJNUCB-VQCQRNETSA-N
+rxn:3:60588:39618:77803,CC(C)C[C@H](C(=O)NC1CCC2C1C2(F)F)n1cc(CN(C)C2CCN(C)CC2)nn1,VPQQUKSSIUUZGM-WMGUDHAHSA-N
+rxn:3:6147:59852:100874,CCCc1c(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(OC)CS(=O)(=O)C5)C4)C3)nn2)cnn1C,UALQHIKVKVKKHN-SCCQQYQZSA-N
+rxn:3:6147:59852:107562,CCCc1c(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CCC5)C4)C3)nn2)cnn1C,IWFXPCCZESKVJI-GNPFLCDCSA-N
+rxn:3:61928:12214:66525,CCN1C[C@@H](F)[C@H](c2cn([C@@H](C(=O)NCC(COC)C(C)C)C(C)C)nn2)C1,LBCRNXWTYKHBTC-LACZJNPZSA-N
+rxn:3:61928:1911:86559,C=CCN(C)Cc1cn([C@@H](C(=O)NC2C(F)(F)C23CC3)C(C)C)nn1,RXTNGOXEWHGSQE-AFYYWNPRSA-N
+rxn:3:61928:32254:140411,COC(CNC(=O)[C@@H](C(C)C)n1cc(-c2cncc(N(C)C)c2)nn1)C1CCC(F)(F)CC1,HDPRXMUUIACTIQ-BPGUCPLFSA-N
+rxn:3:61928:39618:77803,CC(C)[C@H](C(=O)NC1CCC2C1C2(F)F)n1cc(CN(C)C2CCN(C)CC2)nn1,YLSCWMAMZGGTHC-GLCUGAKSSA-N
+rxn:3:61928:8620:65855,CC(C)[C@H](C(=O)NCCCCc1csc2ccccc12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,DIHZWHJSBWBZLQ-XMMPIXPASA-N
+rxn:3:61928:8620:67101,CC(C)[C@H](C(=O)NCC#Cc1csc2ccccc12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,FYOIOZXPPANXEO-HSZRJFAPSA-N
+rxn:3:62284:12214:69652,CCN1C[C@@H](F)[C@H](c2cn([C@@H](CC(C)C)C(=O)NC3CC(c4cc(C)ccc4C)C3)nn2)C1,LLEFEFDJEMFTEO-IPGGTPOPSA-N
+rxn:3:62284:29454:120779,CC(C)C[C@@H](C(=O)NC1CC2C(C1)C2(F)F)n1cc(C[N+]23CN4CN(CN(C4)C2)C3)nn1,JWGWMWYOWQQYCI-LWRKGQLUSA-O
+rxn:3:62284:6149:67374,CCc1c(-c2cn([C@@H](CC(C)C)C(=O)NC(C)(C)C3CCC(F)(F)C3)nn2)cnn1C,MLKRSIIJLPTZCG-FUBQLUNQSA-N
+rxn:3:62323:35117:68267,C=C(C)c1cn(CC(C)C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,QAQPLIWNDFUVCX-UHFFFAOYSA-N
+rxn:3:62466:17722:99246,CC(C)n1nc(-c2cn(C3CCC(C(=O)Nc4ccc(S(=O)(=O)OCC5CC5)cc4)C4CCC43)nn2)cc1C1CCCCC1,DUCIDSQBNFXYMR-UHFFFAOYSA-N
+rxn:3:62466:18541:92547,CC(C)c1cn(C2CCSCC2)nc1-c1cn(C2CCC(C(=O)Nc3ccc(OS(=O)(=O)F)cc3)C3CCC32)nn1,AJTIBOXDZYIOKQ-UHFFFAOYSA-N
+rxn:3:62466:18593:102946,COS(=O)(=O)c1ccc(NC(=O)C2CCC(n3cc(-c4nn(C5CCSCC5)cc4C4CCC4)nn3)C3CCC23)cc1,LMWOTGZHLGTFBK-UHFFFAOYSA-N
+rxn:3:62466:19573:129999,Cc1cc(-c2cn(C3CCC(C(=O)Nc4ccccc4OS(=O)(=O)F)C4CCC43)nn2)n(C(C)C2CCSCC2)n1,ZLUMBCJMCIZVOL-UHFFFAOYSA-N
+rxn:3:62466:6141:83860,CC(C)C1CC(Cc2c(-c3cn(C4CCC(C(=O)Nc5cccc(OS(=O)(=O)F)c5)C5CCC54)nn3)cnn2C)C1,RIXMXGDWSDSCBP-UHFFFAOYSA-N
+rxn:3:62466:8620:70461,CC(C)CCCCNC(=O)C1CCC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C2CCC12,HRDPQHRDHRKGBE-UHFFFAOYSA-N
+rxn:3:62479:8620:67101,CC(C)C(C(=O)NCC#Cc1csc2ccccc12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,FYOIOZXPPANXEO-UHFFFAOYSA-N
+rxn:3:62722:10393:67555,CCC(C(=O)NC1(c2ccccc2)CCC(F)(F)C1)N1CC(Cn2cc(CSc3ncnc4sc5c(c34)CCCC5)nn2)CC1=O,UXIOEBNTERJTEA-UHFFFAOYSA-N
+rxn:3:62737:7049:129999,CC[C@@H](C(=O)Nc1ccccc1OS(=O)(=O)F)N1CC(Cn2cc(-c3cccnc3N3CCCCCC3)nn2)CC1=O,QFBDKLRCVYCAAB-JWIMYKKASA-N
+rxn:3:62779:5265:134358,CCC1Sc2ccccc2N=C1SCc1cn(CC2CC(=O)N(C(C(=O)NC(C)=[Se])c3cccc(F)c3F)C2)nn1,DYOYXJDJESGWAB-UHFFFAOYSA-N
+rxn:3:62782:35117:67830,C=C(C)c1cn(CC2CC(=O)N(C(C(=O)NC(C)CC(C)(F)F)C3CCCC3)C2)nn1,SCPOWIJRPLSEJN-UHFFFAOYSA-N
+rxn:3:62782:39321:75840,CN(C)CCc1cn(CC2CC(=O)N(C(C(=O)NCC#Cc3ccsc3)C3CCCC3)C2)nn1,WGPONSUOWOHIIK-UHFFFAOYSA-N
+rxn:3:62782:6450:126784,C=C(C)Cn1cc(-c2cn(CC3CC(=O)N(C(C(=O)NC(C)(C)C(C)(F)F)C4CCCC4)C3)nn2)cn1,DTZOQXWXZYQGAC-UHFFFAOYSA-N
+rxn:3:62782:6450:85433,C=C(C)Cn1cc(-c2cn(CC3CC(=O)N(C(C(=O)NC(F)(F)CC)C4CCCC4)C3)nn2)cn1,PZZUJHWAJUCPRB-UHFFFAOYSA-N
+rxn:3:62782:881:70045,Cc1cc(F)cc(-c2cn(CC3CC(=O)N(C(C(=O)Nc4ccc(OCC5CCOC5)cc4)C4CCCC4)C3)nn2)c1,MHJKRDJGNLYRMX-UHFFFAOYSA-N
+rxn:3:62784:7680:67726,Cc1ccc2sc(-c3cn(CC4CC(=O)N(C(C(=O)NCC(F)(F)C5CC5)C5CCCCC5)C4)nn3)nc2c1C,SXSGFJZQPWRLMQ-UHFFFAOYSA-N
+rxn:3:62824:35117:85328,C=C(C)c1cn(CC2CC(=O)N([C@@H](C(=O)N[C@H](COC)C(C)C)C3=CCC=CC3)C2)nn1,SAJJVMRPCPAMMR-QOYLUPDXSA-N
+rxn:3:62824:6998:69632,CCc1ncnc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC[C@H](C)OC)C4=CCC=CC4)C3)nn2)c1F,PTSRFBYCNQTALQ-GMQWRUITSA-N
+rxn:3:62824:6998:74562,CCc1ncnc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC(CC)OC)C4=CCC=CC4)C3)nn2)c1F,RPVPAPPICYAWKP-XWKHCGOCSA-N
+rxn:3:62824:7714:73149,CC(C)c1nnc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C4=CCC=CC4)C3)nn2)s1,DZBMQTJTQMGCEV-FBLFFUNLSA-N
+rxn:3:62829:6450:85433,C=C(C)Cn1cc(-c2cn(CC3CC(=O)N([C@H](C(=O)NC(F)(F)CC)C4CCCCC4)C3)nn2)cn1,FWOMNRZUXSOROU-IMMUGOHXSA-N
+rxn:3:6383:59852:128859,CN(C)c1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CC(F)(F)C5)C4)C3)nn2)ncn1,JEONMXIMKQXOKY-LSOHHRALSA-N
+rxn:3:63924:31769:92472,CCC(C)Sc1ccc(OC)c(NC(=O)c2cnn(C)c2N2CC(Cn3cc(C4=CCC(F)(F)CC4)nn3)CC2=O)c1,PIGPXRMLLISSBF-UHFFFAOYSA-N
+rxn:3:64480:35117:65828,C=C(C)c1cn(CC2CC(=O)N(c3cc(F)c(C(=O)N[C@@H](c4sccc4C)C4CCOCC4)cc3F)C2)nn1,KUEDOMPBIVNUAJ-WQGFSJIWSA-N
+rxn:3:6450:59852:101404,C=C(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCCS(=O)(=O)[O-])C4)C3)nn2)cn1,FMWNTHMXXDGMJP-CJHNXZANSA-M
+rxn:3:6450:59852:112703,C=C(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(OCC)CCS(=O)(=O)CC5)C4)C3)nn2)cn1,PIYGQFKWFAOKAB-DXCPIXMJSA-N
+rxn:3:6450:59852:128822,C=C(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)C5)C4)C3)nn2)cn1,UTVDEJLYLUQKLD-RREALDJTSA-N
+rxn:3:6450:59852:139274,C=C(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)N[C@@H]5CC[C@H](CS(=O)(=O)F)C5)C4)C3)nn2)cn1,LATPUFGNRGGBQB-JZMHVZGCSA-N
+rxn:3:6450:59852:98129,C=C(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC(CS(=O)(=O)F)C5)C4)C3)nn2)cn1,LATPUFGNRGGBQB-DJYGSAQLSA-N
+rxn:3:64509:31814:75644,COC(C1CC1)C(F)(F)CNC(=O)c1cncc(-n2cc(C3(CN(C)C)CC3)nn2)c1,BEXPMHPYUUXXQC-UHFFFAOYSA-N
+rxn:3:64509:8620:67114,Cc1ccsc1C1CC1CCNC(=O)c1cncc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,BQXFWPYHYWTHRD-UHFFFAOYSA-N
+rxn:3:64509:8620:68785,CCC[C@@H](NC(=O)c1cncc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)c1c(C)cccc1C,PNQWIGKGTZLMPH-HSZRJFAPSA-N
+rxn:3:64509:8620:89133,CCCCC(NC(=O)c1cncc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)c1sccc1C,BDMSFMJRFLYMCI-UHFFFAOYSA-N
+rxn:3:6496:59852:120322,CCC(C)n1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CC5)C4)C3)nn2)cn1,QJTIPHLIDHESOC-WHRZTLTBSA-N
+rxn:3:6614:59852:120368,N#Cc1cnn2ccn(Cc3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NOCC6CC(F)(F)C6)C5)C4)nn3)c12,OVRRHALJUJHGDI-QOCBGMSTSA-N
+rxn:3:6614:59852:125791,N#Cc1cnn2ccn(Cc3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(F)CCC6)C5)C4)nn3)c12,YDUDNWNJTCXWJA-QOCBGMSTSA-N
+rxn:3:6998:59852:83860,CCc1ncnc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4)C3)nn2)c1F,ZROSKYQKGWEQSQ-DVLOMUPFSA-N
+rxn:3:709:62784:102306,CC=Cc1cn(CC2CC(=O)N(C(C(=O)NCC(F)(F)c3sccc3C)C3CCCCC3)C2)nn1,BKIARFPWIXLQIM-UHFFFAOYSA-N
+rxn:3:7305:59852:140472,CC(C)c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC(CS(=O)(=O)F)CC5)C4)C3)nn2)nc1,UEFGDFNDCWKNMR-VEOBHDOPSA-N
+rxn:3:7713:59852:120322,CC(C)(C)c1nccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CC5)C4)C3)nn2)n1,GOLCAPMXDGEMLX-IERKJGKXSA-N
+rxn:3:8620:49937:100499,CCCC(NC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1(F)F)C1CCCC1,QAMNUQDOUXFFHB-UHFFFAOYSA-N
+rxn:3:8620:49937:133301,CCC1(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)CC1,RUZQKSNPGQZAQF-UHFFFAOYSA-N
+rxn:3:8620:59842:124708,CN(C)C1(c2cn([C@H]3C=CC[C@H](C(=O)NC4(c5ccsc5)CC4)C3)nn2)CCC(F)(F)CC1,XIVGBNYUVQLLRP-HKUYNNGSSA-N
+rxn:3:8620:59842:68359,CCC(CC)Cc1ccc(NC(=O)[C@H]2CC=C[C@H](n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2)cc1,LVBSDSUZYXWXHH-ZCYQVOJMSA-N