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urdof7 commited on
Commit
9865bb4
·
verified ·
1 Parent(s): c46adee

Added 293 molecules from epoch 17434 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +293 -0
O15379_molecules.csv CHANGED
@@ -29298,3 +29298,296 @@ rxn:2:99006:162583,CN(C)CC1CCCN1CCNC(c1ccc(-c2cnn(S(C)(=O)=O)c2)cc1)C1CC1,SPDVHE
29298
  rxn:2:99110:126170,CCCC(C(Nc1cnc2c(c1)CN(CC)CC2)c1ccc2c(c1)CCC2)N1CCCC1,MYMPLUYSXOJKSO-UHFFFAOYSA-N
29299
  rxn:2:99521:118088,CC(=O)c1sccc1C1C(CSC(C)NCC23CC(S(C)(=O)=O)(CO2)C3)C1(F)F,FGLCXAPKKLAHKK-UHFFFAOYSA-N
29300
  rxn:2:99534:139138,CC1CCCC(Oc2ccsc2CNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)C1,YIOIOSJTGPICBS-UHFFFAOYSA-M
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
29298
  rxn:2:99110:126170,CCCC(C(Nc1cnc2c(c1)CN(CC)CC2)c1ccc2c(c1)CCC2)N1CCCC1,MYMPLUYSXOJKSO-UHFFFAOYSA-N
29299
  rxn:2:99521:118088,CC(=O)c1sccc1C1C(CSC(C)NCC23CC(S(C)(=O)=O)(CO2)C3)C1(F)F,FGLCXAPKKLAHKK-UHFFFAOYSA-N
29300
  rxn:2:99534:139138,CC1CCCC(Oc2ccsc2CNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)C1,YIOIOSJTGPICBS-UHFFFAOYSA-M
29301
+ rxn:3:10480:59852:100874,COC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CSc5ncnc6sc(C)cc56)nn4)C3)CCO2)CS(=O)(=O)C1,FGRFMBRZAOHNEM-CJHNXZANSA-N
29302
+ rxn:3:10480:59852:100889,COC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CSc5ncnc6sc(C)cc56)nn4)C3)CCO2)CCS(=O)(=O)CC1,VSUWNNAFSBCKJG-FKHRANHKSA-N
29303
+ rxn:3:1057:64126:125145,O=C1CC(Cn2cc(-c3ccc(SC(F)F)cc3)nn2)CN1C[C@H]1CC[C@H](C(=O)NC(=[Se])C2CC2)CC1,LZBNNNTUDVPZMO-RVDLWCBHSA-N
29304
+ rxn:3:1086:65592:104666,COc1cccc(CNC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,RMTCQMZUPPLPSS-UHFFFAOYSA-N
29305
+ rxn:3:1086:65592:136600,COc1cccc(C2CC(NC(=O)Cc3nnc(N4CC(Cn5cc(CN6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)C2)c1,NQYGMXLYPYHXNL-UHFFFAOYSA-N
29306
+ rxn:3:1086:65592:140068,CC[C@H](NC(=O)Cc1nnc(N2CC(Cn3cc(CN4CCC(F)(F)CC4)nn3)CC2=O)[nH]1)c1ccsc1,LFUHDGMQVXVRAE-CVMIBEPCSA-N
29307
+ rxn:3:1086:65592:96374,COc1ccc(C2(NC(=O)Cc3nnc(N4CC(Cn5cc(CN6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)CCCC2)cc1,FLUXIZVPKOANEM-UHFFFAOYSA-N
29308
+ rxn:3:12099:59852:100874,CCCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(OC)CS(=O)(=O)C4)C3)C2)nn1,VYVPHRLLUMCHEN-SYUDBMKNSA-N
29309
+ rxn:3:12137:59852:114276,COCCC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C(F)(F)c5ccncc5)nn4)C3)CCO2)CCS(=O)(=O)C1,RKUQYDPKJDLEGB-SGOJDMRXSA-N
29310
+ rxn:3:12138:59852:96604,COCCC(C)(NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(C(F)(F)c4cccnc4)nn3)C2)CCO1)C1CC1,FFFFYDQYTIZZHK-GONVIQNPSA-N
29311
+ rxn:3:12138:62829:125145,O=C(NC(=[Se])C1CC1)[C@H](C1CCCCC1)N1CC(Cn2cc(C(F)(F)c3cccnc3)nn2)CC1=O,UDHHGAHESFOMGS-XLDIYJRPSA-N
29312
+ rxn:3:12139:59852:109427,C[Si](C)(C)CC1CC(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C(F)(F)c5cncnc5)nn4)C3)CCO2)C1,OUDXSGZCYOJILE-LCAVHASFSA-N
29313
+ rxn:3:12139:59852:122756,C[Si]1(C)CCC(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C(F)(F)c5cncnc5)nn4)C3)CCO2)CC1,JFDUHXZMLHHCNH-QOCBGMSTSA-N
29314
+ rxn:3:12139:59852:134203,C[Si]1(C)CCC(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C(F)(F)c5cncnc5)nn4)C3)CCO2)C1,QZPVLXCNGOBHSF-MAKTXDPSSA-N
29315
+ rxn:3:12139:59852:99561,CCOC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C(F)(F)c5cncnc5)nn4)C3)CCO2)CS(=O)(=O)C1,ZBWHEWLFCBRSKW-RIBPFEIKSA-N
29316
+ rxn:3:12139:62829:92932,COc1ccc(OC)c(NC(=O)[C@H](C2CCCCC2)N2CC(Cn3cc(C(F)(F)c4cncnc4)nn3)CC2=O)c1,PSQYFDUSVUBTOO-IHZSNKTASA-N
29317
+ rxn:3:12155:62722:70417,CCC(C(=O)NCC(F)(F)C12CC(C1)C2)N1CC(Cn2cc(C3CC(N(C)C)C3)nn2)CC1=O,FOUMWIZLRXQHTG-UHFFFAOYSA-N
29318
+ rxn:3:12213:59852:99561,CCOC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc([C@@H]5CN(C)C[C@H]5F)nn4)C3)CCO2)CS(=O)(=O)C1,RRCDJMQWLFQYRQ-JKXXWOPSSA-N
29319
+ rxn:3:12213:62653:89742,CC(C)C(C(=O)N[C@H]1C[C@H]2CC[C@H](O2)[C@H]1F)N1CC(Cn2cc([C@@H]3CN(C)C[C@H]3F)nn2)CC1=O,WJJMGLIMMJPYMW-IEONWMJMSA-N
29320
+ rxn:3:12213:62669:123559,CC(CN1CC(Cn2cc([C@@H]3CN(C)C[C@H]3F)nn2)CC1=O)C(=O)NCCSc1cccs1,OAOJMOHDZZQJHL-OPQOLIRYSA-N
29321
+ rxn:3:13895:49937:134358,CCCCC[C@H]1CC[C@@H](c2cn(CC3C(c4cn[nH]c4C(=O)NC(C)=[Se])C3(F)F)nn2)CC1,CJWGSOFKYWTLSU-KLHFOMLHSA-N
29322
+ rxn:3:14351:62849:70754,COCCC(NC(=O)C(C)(C)N1CC(Cn2cc(C34CC(C#N)(C3)C4)nn2)CC1=O)c1ccsc1,ZOMZHYWAACQPHU-UHFFFAOYSA-N
29323
+ rxn:3:1753:62782:125145,O=C(NC(=[Se])C1CC1)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)cc3F)nn2)CC1=O,CCBSJBSDDQLRCG-UHFFFAOYSA-N
29324
+ rxn:3:1753:62782:129094,CC(NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)cc3F)nn2)CC1=O)C1CC(F)C1,KUMYPYBPRJGXSE-UHFFFAOYSA-N
29325
+ rxn:3:1753:62829:112224,CC(NC(=O)[C@H](C1CCCCC1)N1CC(Cn2cc(CSc3ccc(F)cc3F)nn2)CC1=O)C1(F)CC1,UKPPKUCQCCPPJQ-KRFIBBNCSA-N
29326
+ rxn:3:1754:59852:134916,C=C=CCNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(CSc4ccc(F)c(F)c4)nn3)C2)CCO1,HTTSZJIECMBFAV-AVUCRCDLSA-N
29327
+ rxn:3:1754:62782:106201,CC(NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1(C)CC1,AABJFIAKALIGAF-UHFFFAOYSA-N
29328
+ rxn:3:1754:62782:90408,C[C@H](NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1CCC1,FKAQRYAGJNXVHX-MNDQGUFCSA-N
29329
+ rxn:3:1754:62829:129094,CC(NC(=O)[C@H](C1CCCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1CC(F)C1,WREQAGYXHGRTHE-PCTXHXLCSA-N
29330
+ rxn:3:1754:62829:93942,CC(NC(=O)[C@H](C1CCCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1CCC1,XERSZZBLQIUZLE-BNXSYVIRSA-N
29331
+ rxn:3:1911:62781:66440,C=CCN(C)Cc1cn(CC2CC(=O)N(C(C(=O)NC3CC4CCCC(C3)C4(F)F)C3CC3)C2)nn1,BWJBUTFMRFLRCQ-UHFFFAOYSA-N
29332
+ rxn:3:20088:64126:74279,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C[C@H]5CC[C@H](C(=O)NC6CC6(F)F)CC5)C4)nn3)nn2c1,DDRBSYAYPNFRKP-BIKIHBLESA-N
29333
+ rxn:3:2029:62824:84946,CN1CCCC(c2cn(CC3CC(=O)N([C@@H](C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C4=CCC=CC4)C3)nn2)C1,QEWODJQRZNEJLH-AISLOGHRSA-N
29334
+ rxn:3:20566:65592:79412,COc1cccc(ONC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(C(F)(F)F)CC5)nn4)CC3=O)[nH]2)c1,VUIGXMIYLSBLAH-UHFFFAOYSA-N
29335
+ rxn:3:2093:62824:92547,CN1CCCC1c1cn(CC2CC(=O)N([C@@H](C(=O)Nc3ccc(OS(=O)(=O)F)cc3)C3=CCC=CC3)C2)nn1,SNKMWJJTDSRHGO-JGTPTAJGSA-N
29336
+ rxn:3:2196:62824:84946,CN1CCCCC1c1cn(CC2CC(=O)N([C@@H](C(=O)NCc3ccc(OS(=O)(=O)F)cc3)C3=CCC=CC3)C2)nn1,QUTAKYDFAFQEIK-OXYYZFCESA-N
29337
+ rxn:3:23105:59852:67830,CC(CC(C)(F)F)NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(C4CN5CCN4CC5)nn3)C2)CCO1,QBTNWXHFJJGORX-LBVJBQCRSA-N
29338
+ rxn:3:23173:62669:75840,CC(CN1CC(Cn2cc(C3CCN(CCF)CC3)nn2)CC1=O)C(=O)NCC#Cc1ccsc1,WYFSJPGDCPIJSD-UHFFFAOYSA-N
29339
+ rxn:3:23186:62784:84946,N#C[C@@H]1C[C@@H]1c1cn(CC2CC(=O)N(C(C(=O)NCc3ccc(OS(=O)(=O)F)cc3)C3CCCCC3)C2)nn1,ZHIMRKCQYFMAIB-YCERQUJMSA-N
29340
+ rxn:3:23186:63963:84946,N#C[C@@H]1C[C@@H]1c1cn(CC2CC(=O)N(C3(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)CCCC3)C2)nn1,ZMKTVITUMYIMDU-WSTRIDTPSA-N
29341
+ rxn:3:23186:63966:84946,N#C[C@@H]1C[C@@H]1c1cn(CC2CC(=O)N(C3(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)CCCCC3)C2)nn1,QAZMVGCQLLFUII-ZDZADGERSA-N
29342
+ rxn:3:23188:65592:130386,CCC(NC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1)c1cccc(C)c1,HXOLENDWTDVDCL-UHFFFAOYSA-N
29343
+ rxn:3:23188:65592:133611,N#CC1(Cc2cn(CC3CC(=O)N(c4nnc(CC(=O)NC(c5cccs5)C5CCCCCC5)[nH]4)C3)nn2)CC(F)(F)C1,ZSDSHBIMQROHRQ-UHFFFAOYSA-N
29344
+ rxn:3:23727:64276:84946,O=C1CC(Cn2cc(C3(F)CSC3)nn2)CN1[C@H]1CC[C@@H](C(=O)NCc2ccc(OS(=O)(=O)F)cc2)CC1,OMKMZUGVVVJPLL-YQQQUEKLSA-N
29345
+ rxn:3:24124:65514:79412,COc1cccc(ONC(=O)c2cnc(N3CC(Cn4cc(C5CCCN(CC(F)F)C5)nn4)CC3=O)s2)c1,XQEBSMLPJOFMAJ-UHFFFAOYSA-N
29346
+ rxn:3:24201:59852:128822,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCOC4CCS(=O)(=O)C4)C3)C2)nn1)N1CC(F)(F)C1,COOWWDKBFLCGCF-VCLIUJBWSA-N
29347
+ rxn:3:24201:59852:99962,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCCOC4CCS(=O)(=O)C4)C3)C2)nn1)N1CC(F)(F)C1,JPXNSJVHGYHSTL-IACPXPJESA-N
29348
+ rxn:3:24201:63345:128112,CCC(NC(=O)c1cccc(OC)c1N1CC(Cn2cc(C(C)N3CC(F)(F)C3)nn2)CC1=O)C1COC1,CLHSIFYYFBSTIG-UHFFFAOYSA-N
29349
+ rxn:3:24201:63345:140009,CCC(NC(=O)c1cccc(OC)c1N1CC(Cn2cc(C(C)N3CC(F)(F)C3)nn2)CC1=O)C1CCOC1,ZXTAYAIFTVRXFO-UHFFFAOYSA-N
29350
+ rxn:3:24229:59852:100996,CCCC1(CCNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C5CCC6C(C5)C6(F)F)nn4)C3)CCO2)CS(=O)(=O)C1,ZPOCOSNYSOWNBH-BXSAEJGYSA-N
29351
+ rxn:3:2577:59852:98601,CC(C)(CF)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCS(=O)(=O)C4CC4)C3)C2)nn1,DYAGFOZIZMODEM-QNZPCDNOSA-N
29352
+ rxn:3:2690:59852:128822,CC(F)(F)C1(c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)C5)C4)C3)nn2)CC1,GUVIZDIGZFRVPN-UVHRUJRTSA-N
29353
+ rxn:3:2690:59852:99962,CC(F)(F)C1(c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCCOC5CCS(=O)(=O)C5)C4)C3)nn2)CC1,OJLNOZLKJXMOFW-HJLBWTBNSA-N
29354
+ rxn:3:2787:65592:104666,COc1cccc(CNC(=O)Cc2nnc(N3CC(Cn4cc(CC5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,SDZWEQIDAFHYPQ-UHFFFAOYSA-N
29355
+ rxn:3:2787:65592:109170,COc1cccc(C2(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)CC2)c1,XDTCECMIMCVIIT-UHFFFAOYSA-N
29356
+ rxn:3:2787:65592:111961,COc1ccc2sc(CNC(=O)Cc3nnc(N4CC(Cn5cc(CC6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)cc2c1,OGDNIFBSUMUHNB-UHFFFAOYSA-N
29357
+ rxn:3:2787:65592:140068,CC[C@H](NC(=O)Cc1nnc(N2CC(Cn3cc(CC4CCC(F)(F)CC4)nn3)CC2=O)[nH]1)c1ccsc1,HFAXAAYISUYGLD-OZBJMMHXSA-N
29358
+ rxn:3:2787:65592:67625,CCOc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CC5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,NSMKBEDPCBBPCA-UHFFFAOYSA-N
29359
+ rxn:3:2787:65592:68801,C[Si](C)(CNC(=O)Cc1nnc(N2CC(Cn3cc(CC4CCC(F)(F)CC4)nn3)CC2=O)[nH]1)c1ccccc1,ADDAYVDNMRETTD-UHFFFAOYSA-N
29360
+ rxn:3:2787:65592:95472,O=BOc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CC5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,ILDIMVUJMUCDKE-UHFFFAOYSA-N
29361
+ rxn:3:28707:59852:134203,C[Si]1(C)CCC(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5cccnc5N5CC(F)(F)C5)nn4)C3)CCO2)C1,WVHGZHRCSSLOIY-LXEVQABCSA-N
29362
+ rxn:3:29454:47746:126683,O=C(NC1CSC1)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,UWOWLGLLUYMSDJ-UHFFFAOYSA-O
29363
+ rxn:3:29454:49937:75511,COCC12CC(CNC(=O)c3[nH]ncc3C3C(Cn4cc(C[N+]56CN7CN(CN(C7)C5)C6)nn4)C3(F)F)(C1)C2,PNRAAJSBBJACLF-UHFFFAOYSA-O
29364
+ rxn:3:29454:59842:125434,CCOC1(CNC(=O)[C@H]2CC=C[C@H](n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2)CCS(=O)(=O)C1,KPGKGGGDAMOLOX-XTIMDYPVSA-O
29365
+ rxn:3:29454:59842:85613,O=C(NC1(C23CC(F)(C2)C3)CC1)[C@H]1CC=C[C@H](n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C1,PNQRYCJRHWWOJL-YPTQCGQMSA-O
29366
+ rxn:3:31053:59852:100874,C=CCSCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(OC)CS(=O)(=O)C4)C3)C2)nn1,JWIQXEWCQOYIQN-RIBPFEIKSA-N
29367
+ rxn:3:31053:59852:104267,C=CCSCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC(C)CC4CC(F)(F)C4)C3)C2)nn1,YUDDNUOLFPQGIT-BXAPWDIWSA-N
29368
+ rxn:3:31053:59852:128963,C=CCSCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(F)CCS(=O)(=O)CC4)C3)C2)nn1,NUKNGYXJLUIVJW-SAMMEDMISA-N
29369
+ rxn:3:31053:59852:94303,C=CCSCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCC4CC(F)(F)C4)C3)C2)nn1,CVOUFIMNGZJKTP-SAMMEDMISA-N
29370
+ rxn:3:31053:62782:129417,C=CCSCc1cn(CC2CC(=O)N(C(C(=O)NC3C4CCCC(F)(F)C43)C3CCCC3)C2)nn1,OMCMYLDXGCCNFC-UHFFFAOYSA-N
29371
+ rxn:3:31053:62782:86559,C=CCSCc1cn(CC2CC(=O)N(C(C(=O)NC3C(F)(F)C34CC4)C3CCCC3)C2)nn1,VFZTUVGNCWQHSH-UHFFFAOYSA-N
29372
+ rxn:3:31238:62653:108616,COCC12CC(NC(=O)C(C(C)C)N3CC(Cn4cc(CN5CC(F)(F)C5)nn4)CC3=O)(CO1)C2,LXCCELFMPZGNOX-UHFFFAOYSA-N
29373
+ rxn:3:31238:62662:108616,COCC12CC(NC(=O)[C@H](C(C)C)N3CC(Cn4cc(CN5CC(F)(F)C5)nn4)CC3=O)(CO1)C2,LXCCELFMPZGNOX-CAWAVKPOSA-N
29374
+ rxn:3:31238:62722:65828,CCC(C(=O)N[C@@H](c1sccc1C)C1CCOCC1)N1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O,DDEVEKDDFOVLBJ-PSGUAHCZSA-N
29375
+ rxn:3:31238:62737:114238,CC[C@@H](C(=O)NC1(c2ccccc2OC)COC1)N1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O,ONWGIXLXUMRDCG-OZBJMMHXSA-N
29376
+ rxn:3:31535:62829:130003,CC(C)C1CC(NC(=O)[C@H](C2CCCCC2)N2CC(Cn3cc(CSc4ccnc(C(F)(F)F)c4)nn3)CC2=O)C1,SZMNUWWQKNVPCC-RXTZNKIHSA-N
29377
+ rxn:3:31535:62829:93942,CC(NC(=O)[C@H](C1CCCCC1)N1CC(Cn2cc(CSc3ccnc(C(F)(F)F)c3)nn2)CC1=O)C1CCC1,BBXFAICWZZWLQI-CPHAMLGRSA-N
29378
+ rxn:3:31848:62737:84946,CC[C@@H](C(=O)NCc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc([C@H]3[C@@H]4CCCC[C@@H]43)nn2)CC1=O,YAAHGQIMZYCWJZ-VBGKGTQMSA-N
29379
+ rxn:3:35117:59852:112703,C=C(C)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(OCC)CCS(=O)(=O)CC4)C3)C2)nn1,WWJRTGODSDRZGU-JLMWTWJWSA-N
29380
+ rxn:3:3705:49937:101562,CC1(CNC(=O)c2[nH]ncc2C2C(Cn3cc(CCCN4CCSC(C)(C)C4)nn3)C2(F)F)CS(=O)(=O)CCO1,RDZJIEVULOALAD-UHFFFAOYSA-N
29381
+ rxn:3:3749:59842:99561,CCOC1(CNC(=O)[C@H]2CC=C[C@H](n3cc(CCN4CCN(C)C(C)(C)C4)nn3)C2)CS(=O)(=O)C1,PTFZALPZEVALBH-FPOVZHCZSA-N
29382
+ rxn:3:37650:59852:117997,CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CCSc5ncc6nccnc6n5)nn4)C3)CCO2)CCCS1(=O)=O,ACLDXRQWMBQRDP-JWGUCRCDSA-N
29383
+ rxn:3:37650:59852:72152,CCC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CCSc5ncc6nccnc6n5)nn4)C3)CCO2)CCS(=O)(=O)C1,ZJRJBXBSDZIZHH-JOHLHELWSA-N
29384
+ rxn:3:37650:59852:86265,COC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CCSc5ncc6nccnc6n5)nn4)C3)CCO2)CCCS(=O)(=O)C1,OZCNTCAQDNBKFA-JOHLHELWSA-N
29385
+ rxn:3:37650:59852:90179,CCC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CCSc5ncc6nccnc6n5)nn4)C3)CCO2)CCCS1(=O)=O,WIOGGULSLYNJFS-JOHLHELWSA-N
29386
+ rxn:3:37650:59852:92547,O=C(Nc1ccc(OS(=O)(=O)F)cc1)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(CCSc4ncc5nccnc5n4)nn3)C2)CCO1,YNIRIRXYYLQHLM-MMCXAJBUSA-N
29387
+ rxn:3:37767:59852:95622,CC1(C)[C@H]2CC=C(c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NOC6CCS(=O)(=O)C6)C5)C4)nn3)[C@@H]1C2,PTBBLXJYYOXACR-FJOTXRPZSA-N
29388
+ rxn:3:37772:59852:95622,CC(F)(F)c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NOC5CCS(=O)(=O)C5)C4)C3)nn2)cc1,NYBSRYSTUOGBTJ-USLGIFOWSA-N
29389
+ rxn:3:39072:49937:95878,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC(c4cccs4)C4CCCC4)C3(F)F)nn2)C(C)(C)CCC1,TVYQZQKAOMETFG-UHFFFAOYSA-N
29390
+ rxn:3:39321:59852:120322,CN(C)CCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(CS(=O)(=O)F)CC4)C3)C2)nn1,LCKMNROZFLMNQW-RIBPFEIKSA-N
29391
+ rxn:3:40007:35117:69696,C=C(C)c1cn(CC=Cc2cscc2C(=O)NC(C)(C)C(F)(F)C2CCCC2)nn1,VQSFADHNCZFKCW-UHFFFAOYSA-N
29392
+ rxn:3:40441:35117:68267,C=C(C)c1cn(CC=Cc2cnc(C(=O)NC3(CCOC)CCC(F)(F)CC3)nc2)nn1,RNHPBRXXJMBHGG-UHFFFAOYSA-N
29393
+ rxn:3:40441:35117:69561,C=C(C)c1cn(CC=Cc2cnc(C(=O)NCC(OCC)C3CCC(F)(F)CC3)nc2)nn1,BWEXFWSJIDNTGJ-UHFFFAOYSA-N
29394
+ rxn:3:40554:17548:140411,CCn1nc(-c2cn(CC=Cc3cncc(C(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)cc1C,XUOXXYDMAVLXHZ-UHFFFAOYSA-N
29395
+ rxn:3:40554:35117:69509,C=C(C)c1cn(CC=Cc2cncc(C(=O)NCC3(OCC)CCC(F)(F)CC3)c2)nn1,RSLXUWGUAVMLAV-UHFFFAOYSA-N
29396
+ rxn:3:40558:35117:68267,C=C(C)c1cn(CC=Cc2cc(C(=O)NC3(CCOC)CCC(F)(F)CC3)ccn2)nn1,DKBMDVOZRBNJFQ-UHFFFAOYSA-N
29397
+ rxn:3:40558:8620:69182,COc1cscc1CNC(=O)c1ccnc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,MJSGHZWJSAOMAV-UHFFFAOYSA-N
29398
+ rxn:3:40785:258:140411,COC(CNC(=O)c1ccc(C=CCn2cc(Cc3nncn3C)nn2)cc1C)C1CCC(F)(F)CC1,NZGRAZSJKFOXPH-UHFFFAOYSA-N
29399
+ rxn:3:40791:283:140411,COC(CNC(=O)c1ccc(C=CCn2cc(Cc3cscn3)nn2)c(C)c1)C1CCC(F)(F)CC1,QMPLZHQANNYKJB-UHFFFAOYSA-N
29400
+ rxn:3:40794:283:140411,COC(CNC(=O)c1cccc(C=CCn2cc(Cc3cscn3)nn2)c1C)C1CCC(F)(F)CC1,VPPXSJFOKUNLBM-UHFFFAOYSA-N
29401
+ rxn:3:40917:35117:67769,C=C(C)c1cn(CC=Cc2cnc(F)c(C(=O)NCCOC3(C)CCOCC3)c2)nn1,WNKCRFJNCGFHPQ-UHFFFAOYSA-N
29402
+ rxn:3:40919:35117:67769,C=C(C)c1cn(CC=Cc2cc(C(=O)NCCOC3(C)CCOCC3)c(F)cn2)nn1,LDLKDAOQFMTWFZ-UHFFFAOYSA-N
29403
+ rxn:3:40920:35117:67769,C=C(C)c1cn(CC=Cc2nccc(C(=O)NCCOC3(C)CCOCC3)c2F)nn1,QGZPQCJDYGYBKV-UHFFFAOYSA-N
29404
+ rxn:3:40948:337:140411,COC(CNC(=O)c1ncc(C=CCn2cc(Cc3ccncc3)nn2)cc1C)C1CCC(F)(F)CC1,AUZVGCGESVGEAF-UHFFFAOYSA-N
29405
+ rxn:3:40949:8620:69859,CN(C)C1(c2cn(CC=Cc3ccc(CC(=O)N[C@H]4CC[Se]C4)nc3)nn2)CCC(F)(F)CC1,HLNLYQGFYZKDNM-FQEVSTJZSA-N
29406
+ rxn:3:41106:427:140411,COc1cc(C=CCn2cc(-c3ncnc4nccnc34)nn2)cc(C(=O)NCC(OC)C2CCC(F)(F)CC2)c1,UBIANNALBZLYFF-UHFFFAOYSA-N
29407
+ rxn:3:41109:127:140411,COc1ccc(C(=O)NCC(OC)C2CCC(F)(F)CC2)c(C=CCn2cc(-c3ccc4nncn4n3)nn2)c1,ZNFMHJKUFSKLTE-UHFFFAOYSA-N
29408
+ rxn:3:41110:127:140411,COc1ccc(C=CCn2cc(-c3ccc4nncn4n3)nn2)c(C(=O)NCC(OC)C2CCC(F)(F)CC2)c1,ZEAQADBABLCSHM-UHFFFAOYSA-N
29409
+ rxn:3:41111:427:140411,COc1cccc(C=CCn2cc(-c3ncnc4nccnc34)nn2)c1C(=O)NCC(OC)C1CCC(F)(F)CC1,OAHGAJDXHQZPJS-UHFFFAOYSA-N
29410
+ rxn:3:417:62633:92547,CC1CC(Cn2cc(-c3cn(CC4CC(=O)N(C5CCCC(C(=O)Nc6ccc(OS(=O)(=O)F)cc6)C5)C4)nn3)cn2)C1,JFKJRBHLRJPQFY-UHFFFAOYSA-N
29411
+ rxn:3:42130:23143:69294,CCN1CC(c2cn(CC#Cc3sccc3C(=O)NCC3(OC)CC4CCC3CC4)nn2)C1,FZEPPEAUHXLXBG-UHFFFAOYSA-N
29412
+ rxn:3:42686:8620:69673,CN(C)C1(c2cn(CC#Cc3ncccc3C(=O)NC3CCOC4CC34)nn2)CCC(F)(F)CC1,UWGQUBHHORLDLU-UHFFFAOYSA-N
29413
+ rxn:3:42688:8620:69673,CN(C)C1(c2cn(CC#Cc3ccnc(C(=O)NC4CCOC5CC45)c3)nn2)CCC(F)(F)CC1,CYFWYQLUIQYFQM-UHFFFAOYSA-N
29414
+ rxn:3:42987:2259:69106,CCN1CCC(c2cn(CC#Cc3cnn([C@@H](C)C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)CC1,JADQDGITTNNPGN-DQUNLGLBSA-N
29415
+ rxn:3:43042:2259:65920,CCN1CCC(c2cn(CC#Cc3cc(C(=O)NC4(c5ccc(OC)cc5)CC4)c(F)cn3)nn2)CC1,OOZLXDILUQQZDV-UHFFFAOYSA-N
29416
+ rxn:3:43217:35117:67754,C=C(C)c1cn(CC#Cc2ccc(OC)c(C(=O)NCC(F)(F)CCC3CC3)c2)nn1,HMNYYQJQSAZSLQ-UHFFFAOYSA-N
29417
+ rxn:3:43231:35117:67754,C=C(C)c1cn(CC#Cc2cc(OC)cc(C(=O)NCC(F)(F)CCC3CC3)c2)nn1,IPYINWYOCNIOLQ-UHFFFAOYSA-N
29418
+ rxn:3:43235:35117:67754,C=C(C)c1cn(CC#Cc2ccc(OC)cc2C(=O)NCC(F)(F)CCC2CC2)nn1,PKRYKBIMYPMTNB-UHFFFAOYSA-N
29419
+ rxn:3:43236:35117:66755,C=C(C)c1cn(CC#Cc2cccc(OC)c2C(=O)NCC(C)C2CCC(F)(F)CC2)nn1,YCJFTDHRILNMBA-UHFFFAOYSA-N
29420
+ rxn:3:43417:11519:67960,C=C(C)C[N+](C)(C)Cc1cn(C2C=CCC(C(=O)NC3CCOCC3(F)F)C2)nn1,UXBMZANDUSLWRN-UHFFFAOYSA-O
29421
+ rxn:3:43417:1881:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3cnc4scnc4c3)nn2)C1)C1CCC(F)(F)CC1,JGQGZVALHQPJLZ-UHFFFAOYSA-N
29422
+ rxn:3:43417:1911:66635,C=CCN(C)Cc1cn(C2C=CCC(C(=O)NCC3(F)CCSC3)C2)nn1,UEGFGJGUBALOGJ-UHFFFAOYSA-N
29423
+ rxn:3:43417:2947:66635,CC(C)N(C)CCCc1cn(C2C=CCC(C(=O)NCC3(F)CCSC3)C2)nn1,QWVHBLSPDNWVOC-UHFFFAOYSA-N
29424
+ rxn:3:43417:2947:67280,CC(C)N(C)CCCc1cn(C2C=CCC(C(=O)NC3CCC(F)(F)CC3F)C2)nn1,OIPGUAZNXTYRQX-UHFFFAOYSA-N
29425
+ rxn:3:43417:4364:66635,CC(C)CCN(C)Cc1cn(C2C=CCC(C(=O)NCC3(F)CCSC3)C2)nn1,NNDQUNYDZRDGGF-UHFFFAOYSA-N
29426
+ rxn:3:43417:5477:68777,COCC1(NC(=O)C2CC=CC(n3cc(-c4cnn(C5CC5(F)F)c4)nn3)C2)CC(C)(C)C1,WHHBWXWRDOQNCJ-UHFFFAOYSA-N
29427
+ rxn:3:43417:8620:110613,CN(C)C1(c2cn(C3C=CCC(C(=O)NCCC4CC4c4ccsc4)C3)nn2)CCC(F)(F)CC1,CDKZFXCDZRKWFJ-UHFFFAOYSA-N
29428
+ rxn:3:43417:8620:124252,CN(C)C1(c2cn(C3C=CCC(C(=O)NC4(C)CC5CCC(C4)S5)C3)nn2)CCC(F)(F)CC1,HQKZRINBUKGTOW-UHFFFAOYSA-N
29429
+ rxn:3:43417:8620:130434,CN(C)C1(c2cn(C3C=CCC(C(=O)NC4CC5CC6CC(C5)CC4C6)C3)nn2)CCC(F)(F)CC1,VOPAUMHQYBZVRN-UHFFFAOYSA-N
29430
+ rxn:3:43417:8620:69486,CN(C)C1(c2cn(C3C=CCC(C(=O)NCc4cc5sccc5s4)C3)nn2)CCC(F)(F)CC1,PBWOTGCYJFEAPD-UHFFFAOYSA-N
29431
+ rxn:3:4364:59852:100500,CC(C)CCN(C)Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CC5CC(F)(F)C5C4)C3)C2)nn1,AZWVFJSIVPJGGU-WKIJPYQASA-N
29432
+ rxn:3:4364:59852:126814,CC(C)CCN(C)Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)N[C@H]4C[C@@H](F)C4)C3)C2)nn1,PHCUFRZEYAKTMZ-ZLWNPHLJSA-N
29433
+ rxn:3:4364:59852:128859,CC(C)CCN(C)Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CC(F)(F)C4)C3)C2)nn1,UHZDNRXHOZCJMP-QOCBGMSTSA-N
29434
+ rxn:3:4364:59852:71646,CC(C)CCN(C)Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)N[C@H]4C[C@H](F)C4)C3)C2)nn1,PHCUFRZEYAKTMZ-OGFOOKBVSA-N
29435
+ rxn:3:43780:16894:86559,CCCc1c(-c2cn(-c3cccc(C#CCC(=O)NC4C(F)(F)C45CC5)c3)nn2)cnn1C1CCC1,OZEPBJNITKMVGQ-UHFFFAOYSA-N
29436
+ rxn:3:43780:28143:115749,CC[C@@H](NC(=O)CC#Cc1cccc(-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)c1)C1CC(F)(F)CCO1,BASONVUZUFJJDN-HRYKSYLWSA-N
29437
+ rxn:3:43780:28143:69871,CC(CC1CCC(F)(F)CC1)NC(=O)CC#Cc1cccc(-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)c1,QMXHHMDDVQRLSE-UYPFPJBKSA-N
29438
+ rxn:3:43780:31814:69871,CC(CC1CCC(F)(F)CC1)NC(=O)CC#Cc1cccc(-n2cc(C3(CN(C)C)CC3)nn2)c1,HRASLZBUICEMCP-UHFFFAOYSA-N
29439
+ rxn:3:43780:39618:112224,CC(NC(=O)CC#Cc1cccc(-n2cc(CN(C)C3CCN(C)CC3)nn2)c1)C1(F)CC1,WRSXOSYKPPMHSL-UHFFFAOYSA-N
29440
+ rxn:3:43780:39618:75644,COC(C1CC1)C(F)(F)CNC(=O)CC#Cc1cccc(-n2cc(CN(C)C3CCN(C)CC3)nn2)c1,ONFIMMNXJVSXPZ-UHFFFAOYSA-N
29441
+ rxn:3:43780:5478:66222,C[C@H](CNC(=O)CC#Cc1cccc(-n2cc(CN3CCC(N(C)C)C3)nn2)c1)C1CC(F)C1,UGFSPIRRJZDTIQ-MLPHTRQZSA-N
29442
+ rxn:3:43780:5478:69871,CC(CC1CCC(F)(F)CC1)NC(=O)CC#Cc1cccc(-n2cc(CN3CCC(N(C)C)C3)nn2)c1,BMQRJRNGWOIWPL-UHFFFAOYSA-N
29443
+ rxn:3:43780:6403:66897,CC[C@@H](NC(=O)CC#Cc1cccc(-n2cc(-c3cnc(N4CCN(C)CC4)nc3)nn2)c1)c1cc(OC)ccc1OC,OODZNIOYZOGYDE-MUUNZHRXSA-N
29444
+ rxn:3:43780:6474:69871,CC(CC1CCC(F)(F)CC1)NC(=O)CC#Cc1cccc(-n2cc(-c3cnn(C4CCC4)c3)nn2)c1,JGZQECKJBBOYMZ-UHFFFAOYSA-N
29445
+ rxn:3:43780:8620:66802,CCCC1CC(CNC(=O)CC#Cc2cccc(-n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,GIPFVRCONJEDHR-UHFFFAOYSA-N
29446
+ rxn:3:43780:8620:69787,CCCCC1CC(CNC(=O)CC#Cc2cccc(-n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,CWENUSSQSVESQU-UHFFFAOYSA-N
29447
+ rxn:3:44513:8620:66276,CN(C)C1(c2cn(CCC#Cc3ccc(C(=O)NC[C@]45C[C@H]4CS(=O)(=O)C5)nc3)nn2)CCC(F)(F)CC1,HOZXVKVFRNBEED-RDPSFJRHSA-N
29448
+ rxn:3:44516:8620:66276,CN(C)C1(c2cn(CCC#Cc3cccc(C(=O)NC[C@]45C[C@H]4CS(=O)(=O)C5)n3)nn2)CCC(F)(F)CC1,CPXMEXNHFLXFOD-CYFREDJKSA-N
29449
+ rxn:3:45142:8620:69760,CN(C)C1(c2cn(-c3ccc(OCC(=O)NC(C)(C)C4CCO4)cc3)nn2)CCC(F)(F)CC1,FLDJGOVNOWRDIP-UHFFFAOYSA-N
29450
+ rxn:3:45560:35117:66755,C=C(C)c1cn(CCC=Cc2sccc2C(=O)NCC(C)C2CCC(F)(F)CC2)nn1,ACAURKVZZVPHLD-UHFFFAOYSA-N
29451
+ rxn:3:46056:35117:69509,C=C(C)c1cn(CCC=Cc2cc(C(=O)NCC3(OCC)CCC(F)(F)CC3)ccn2)nn1,UOOJUJYPJWEXFI-UHFFFAOYSA-N
29452
+ rxn:3:46061:35117:66755,C=C(C)c1cn(CCC=Cc2cnccc2C(=O)NCC(C)C2CCC(F)(F)CC2)nn1,PYLDZBXYFRCKMN-UHFFFAOYSA-N
29453
+ rxn:3:46061:35117:69871,C=C(C)c1cn(CCC=Cc2cnccc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,ACFREYQQRWPQMS-UHFFFAOYSA-N
29454
+ rxn:3:46061:8620:65938,CN(C)C1(c2cn(CCC=Cc3cnccc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CCC(F)(F)CC1,ATASQAUQBFQXDX-UHFFFAOYSA-N
29455
+ rxn:3:46342:35117:67402,C=C(C)c1cn(CCC=Cc2cc(C(=O)NCC3(c4ccc(OC)cc4)CCCCC3)c(F)cn2)nn1,UQADJTBGZPXFOG-UHFFFAOYSA-N
29456
+ rxn:3:49508:8620:66403,CN(C)C1(c2cn(-c3cccc(C#CC(=O)NC(C4CC4)C4COCCO4)c3)nn2)CCC(F)(F)CC1,BZTVDHGULPGBTR-UHFFFAOYSA-N
29457
+ rxn:3:49937:2259:66055,CCN1CCC(c2cn(CC3C(c4cn[nH]c4C(=O)NOc4ccc(OC)cc4OC)C3(F)F)nn2)CC1,KMZKOPGZFRZXFR-UHFFFAOYSA-N
29458
+ rxn:3:49937:2259:66202,CCN1CCC(c2cn(CC3C(c4cn[nH]c4C(=O)NC(C)(C)Cc4ccccc4OC)C3(F)F)nn2)CC1,VILKNALUXMOEBI-UHFFFAOYSA-N
29459
+ rxn:3:49937:2259:66939,CCN1CCC(c2cn(CC3C(c4cn[nH]c4C(=O)NC(C)c4ccc(OC)cc4C)C3(F)F)nn2)CC1,HZTMOCDPZQEANP-UHFFFAOYSA-N
29460
+ rxn:3:49937:2259:69353,CCN1CCC(c2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccc(OC5CCOC5)cc4OC)C3(F)F)nn2)CC1,IJVRTZQCBMADFC-UHFFFAOYSA-N
29461
+ rxn:3:50150:39618:69859,CN1CCC(N(C)Cc2cn(CC3C(c4csc(CC(=O)N[C@H]5CC[Se]C5)c4)C3(F)F)nn2)CC1,FFRDUKYYZDXNPD-HLFJOQDNSA-N
29462
+ rxn:3:50437:35117:69782,C=C(C)c1cn(CC2C(c3ncccc3C(=O)NCC3(COC)CCOCC3)C2(F)F)nn1,HKBTWLAZWCXKMR-UHFFFAOYSA-N
29463
+ rxn:3:51049:35117:67769,C=C(C)c1cn(CC2C(c3ccc(C(=O)NCCOC4(C)CCOCC4)cc3OC)C2(F)F)nn1,OYRDGPIDZQTRRU-UHFFFAOYSA-N
29464
+ rxn:3:51059:16887:93954,CCC(C)n1ncc(-c2cn(CC3C(c4cc(OC)cc(C(=O)NC5Cc6cscc6C5)c4)C3(F)F)nn2)c1C1CCCC1,PYRREGIGQRULQU-UHFFFAOYSA-N
29465
+ rxn:3:51071:38382:134554,CSc1ncc(C2C(Cn3cc(C45CC6CC(CC(C6)C4)C5)nn3)C2(F)F)c(C(=O)Nc2cccc(S(=O)(=O)[O-])c2)n1,CPXZYYAHEMVIDN-UHFFFAOYSA-M
29466
+ rxn:3:51307:16799:65873,CCc1c(-c2cn(CC3C(c4ccc5[nH]nc(C(=O)NC6CCCOc7cc(OC)ccc76)c5c4)C3(F)F)nn2)cnn1C1CC1,ZRSDNIDPJXUPDW-UHFFFAOYSA-N
29467
+ rxn:3:51307:2259:65920,CCN1CCC(c2cn(CC3C(c4ccc5[nH]nc(C(=O)NC6(c7ccc(OC)cc7)CC6)c5c4)C3(F)F)nn2)CC1,TYHRYYJZDNZYGE-UHFFFAOYSA-N
29468
+ rxn:3:52483:8620:69859,CN(C)C1(c2cn(CCC3CC3c3cncc(C(=O)N[C@H]4CC[Se]C4)c3)nn2)CCC(F)(F)CC1,ZOYFOTKTNOGOMT-SGDIKTSBSA-N
29469
+ rxn:3:52484:29726:89075,Cc1cc(S(=O)(=O)[O-])ccc1NC(=O)c1ccc(C2CC2CCn2cc(C3=CCCCCCCCCCC3)nn2)cn1,QIZCUNDFSODHFJ-UHFFFAOYSA-M
29470
+ rxn:3:52486:8620:69859,CN(C)C1(c2cn(CCC3CC3c3cc(C(=O)N[C@H]4CC[Se]C4)ccn3)nn2)CCC(F)(F)CC1,NFUUBNGCJLKQMU-SYYJFZTOSA-N
29471
+ rxn:3:52492:29726:89075,Cc1cc(S(=O)(=O)[O-])ccc1NC(=O)c1ccncc1C1CC1CCn1cc(C2=CCCCCCCCCCC2)nn1,OEKOSYIVUYVKOS-UHFFFAOYSA-M
29472
+ rxn:3:53635:2259:69632,CCN1CCC(c2cn(CCC3C(c4cscc4C(=O)NC[C@H](C)OC)C3(F)F)nn2)CC1,OCXKADYCTDIGBJ-ULUNDTCASA-N
29473
+ rxn:3:53841:27942:66039,CN(C)c1ccncc1-c1cn(CCC2C(c3scnc3C(=O)NCC3CC4(CCCC4)C3)C2(F)F)nn1,KXGGYFRZIXDLSV-UHFFFAOYSA-N
29474
+ rxn:3:54202:2259:69067,CCN1CCC(c2cn(CCC3C(c4cnccc4C(=O)NCC(C)OC)C3(F)F)nn2)CC1,CRWMQNNTTMJDAO-UHFFFAOYSA-N
29475
+ rxn:3:5463:65592:141741,COC(CNC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)c1sccc1C,AQDNQXIJKHAWQJ-UHFFFAOYSA-N
29476
+ rxn:3:5463:65592:66904,CCCOc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)c1,SSWOZABYQPALIS-UHFFFAOYSA-N
29477
+ rxn:3:5463:65592:81634,COc1ccc(C2(NC(=O)Cc3nnc(N4CC(Cn5cc(C6CC7(C6)CC(F)(F)C7)nn5)CC4=O)[nH]3)COC2)cc1,IQJNXOJUXRWWQT-UHFFFAOYSA-N
29478
+ rxn:3:54804:2259:65920,CCN1CCC(c2cn(CCC3C(c4ccc5[nH]nc(C(=O)NC6(c7ccc(OC)cc7)CC6)c5c4)C3(F)F)nn2)CC1,XJXWEHAQHJSCEX-UHFFFAOYSA-N
29479
+ rxn:3:54935:8620:69859,CN(C)C1(c2cn(-c3ccccc3C3CC3C(=O)N[C@H]3CC[Se]C3)nn2)CCC(F)(F)CC1,CESFSFZHMYVJGP-IVMQYODDSA-N
29480
+ rxn:3:55246:17707:69106,CCn1nc(-c2cn(CC3CC3c3sccc3C(=O)NC3CCC(F)(F)c4cc(OC)ccc43)nn2)cc1CC1CCCC1,NINWZOLNKMLLFN-UHFFFAOYSA-N
29481
+ rxn:3:55877:1911:80299,C=CCN(C)Cc1cn(CC2CC2c2cncc(C(=O)NC(C)(C)C3CCCC(F)(F)C3)c2)nn1,OEKUEULSCXOPHW-UHFFFAOYSA-N
29482
+ rxn:3:55883:8781:68267,C=CCc1cn(CC2CC2c2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)n2)nn1,DJIHHRICWFYHNV-UHFFFAOYSA-N
29483
+ rxn:3:55884:8781:68267,C=CCc1cn(CC2CC2c2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)cn2)nn1,HGPFSAYMGBGWEP-UHFFFAOYSA-N
29484
+ rxn:3:55885:16799:69106,CCc1c(-c2cn(CC3CC3c3ncccc3C(=O)NC3CCC(F)(F)c4cc(OC)ccc43)nn2)cnn1C1CC1,FIEKXUCXNFIRAX-UHFFFAOYSA-N
29485
+ rxn:3:55887:18011:69106,CCCn1nc(-c2cn(CC3CC3c3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)c2c1CCCC2,HRBSHPMWGYURAN-UHFFFAOYSA-N
29486
+ rxn:3:55887:1911:80299,C=CCN(C)Cc1cn(CC2CC2c2ccnc(C(=O)NC(C)(C)C3CCCC(F)(F)C3)c2)nn1,ZPCGHKALKMNLOQ-UHFFFAOYSA-N
29487
+ rxn:3:56245:29726:116323,C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)n1cc(C2CC2Cn2cc(C3=CCCCCCCCCCC3)nn2)cn1,WUALJVVCQDQGCU-QYWGSMEESA-M
29488
+ rxn:3:56330:29726:89075,Cc1cc(S(=O)(=O)[O-])ccc1NC(=O)Cc1ccc(C2CC2Cn2cc(C3=CCCCCCCCCCC3)nn2)cn1,LNCRXVTVVYCFLD-UHFFFAOYSA-M
29489
+ rxn:3:57628:35117:68267,C=C(C)c1cn(CCCc2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)cc2)nn1,MPEIABGBXKOFAB-UHFFFAOYSA-N
29490
+ rxn:3:57643:35117:68267,C=C(C)c1cn(CCCc2ccccc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,VRCUFEQAXKRRRV-UHFFFAOYSA-N
29491
+ rxn:3:57881:8620:69673,CN(C)C1(c2cn(CCCc3cncc(C(=O)NC4CCOC5CC45)c3)nn2)CCC(F)(F)CC1,KCTAUXDURFCNFH-UHFFFAOYSA-N
29492
+ rxn:3:57881:8620:69859,CN(C)C1(c2cn(CCCc3cncc(C(=O)N[C@H]4CC[Se]C4)c3)nn2)CCC(F)(F)CC1,NREYVLJWOYQBSE-IBGZPJMESA-N
29493
+ rxn:3:57884:8620:69859,CN(C)C1(c2cn(CCCc3cccnc3C(=O)N[C@H]3CC[Se]C3)nn2)CCC(F)(F)CC1,BEZKDHSTPWVATP-SFHVURJKSA-N
29494
+ rxn:3:57885:8620:69182,COc1cscc1CNC(=O)c1ccnc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,PTDZSJVIZOXYSD-UHFFFAOYSA-N
29495
+ rxn:3:57885:8620:69859,CN(C)C1(c2cn(CCCc3cc(C(=O)N[C@H]4CC[Se]C4)ccn3)nn2)CCC(F)(F)CC1,XEJWAFILQKTFPR-IBGZPJMESA-N
29496
+ rxn:3:57888:35117:66755,C=C(C)c1cn(CCCc2ncccc2C(=O)NCC(C)C2CCC(F)(F)CC2)nn1,PHXHMUZJMOEGPD-UHFFFAOYSA-N
29497
+ rxn:3:58665:8620:65938,CN(C)C1(c2cn(-c3cccc(CCCC(=O)NCC4COCCS(=O)(=O)C4)c3)nn2)CCC(F)(F)CC1,AJNIHGBEYTZPAP-UHFFFAOYSA-N
29498
+ rxn:3:59852:29454:120779,O=C(NC1CC2C(C1)C2(F)F)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2)CCO1,QCJKBZLJYGYQQL-YZKKIGRZSA-O
29499
+ rxn:3:59852:29454:75644,COC(C1CC1)C(F)(F)CNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2)CCO1,PXAFWZNOPBWGLC-QCQWSQPTSA-O
29500
+ rxn:3:59852:29454:84513,O=C(NC1C2CC(F)(F)CC21)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2)CCO1,ALQRJSFUZZLBQQ-JOOJPCGKSA-O
29501
+ rxn:3:60054:29454:114276,COCCC1(CNC(=O)C23CC(Cn4cc(C[N+]56CN7CN(CN(C7)C5)C6)nn4)(C2)C3)CCS(=O)(=O)C1,QASOHOHZLXROPY-UHFFFAOYSA-O
29502
+ rxn:3:60054:29454:116435,CCCSc1ccc(OC)c(NC(=O)C23CC(Cn4cc(C[N+]56CN7CN(CN(C7)C5)C6)nn4)(C2)C3)c1,IRZBAYFJUVHEMT-UHFFFAOYSA-O
29503
+ rxn:3:60054:29454:73257,COc1ccc(SNC(=O)C23CC(Cn4cc(C[N+]56CN7CN(CN(C7)C5)C6)nn4)(C2)C3)c(OC)c1,VZXPOUBDXQAQAT-UHFFFAOYSA-O
29504
+ rxn:3:60054:29454:74217,CCC(CNC(=O)C12CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)(C1)C2)(OC)C1CC1C,PBFKRNRJHIRUHA-UHFFFAOYSA-O
29505
+ rxn:3:60054:29454:81914,CCSc1ccc(OC)c(NC(=O)C23CC(Cn4cc(C[N+]56CN7CN(CN(C7)C5)C6)nn4)(C2)C3)c1,GBFXPBRDNFYDHQ-UHFFFAOYSA-O
29506
+ rxn:3:60054:29454:88637,COCc1csc(CNC(=O)C23CC(Cn4cc(C[N+]56CN7CN(CN(C7)C5)C6)nn4)(C2)C3)c1,OKOJSZDXJMYBMX-UHFFFAOYSA-O
29507
+ rxn:3:60054:29454:92547,O=C(Nc1ccc(OS(=O)(=O)F)cc1)C12CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)(C1)C2,PKSSLQSLNRHSQG-UHFFFAOYSA-O
29508
+ rxn:3:60054:8620:70780,CCS(=O)(=O)CNC(=O)C12CC(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)(C1)C2,VYUSLXKVPBTJHV-UHFFFAOYSA-N
29509
+ rxn:3:60580:17653:69106,C=CC[C@@H](C(=O)NC1CCC(F)(F)c2cc(OC)ccc21)n1cc(-c2cc(CCC)n(C3CCCC3)n2)nn1,KIQUGJSQZQFSOE-WKDCXCOVSA-N
29510
+ rxn:3:60580:1911:129417,C=CC[C@@H](C(=O)NC1C2CCCC(F)(F)C21)n1cc(CN(C)CC=C)nn1,BHHNAURTMAJVTD-YSURMTKTSA-N
29511
+ rxn:3:60580:1911:86559,C=CC[C@@H](C(=O)NC1C(F)(F)C12CC2)n1cc(CN(C)CC=C)nn1,GTCMEPVWHJLSBD-CFMCSPIPSA-N
29512
+ rxn:3:60580:29454:84513,C=CC[C@@H](C(=O)NC1C2CC(F)(F)CC21)n1cc(C[N+]23CN4CN(CN(C4)C2)C3)nn1,NXSYRIBLNCENQM-DFQJWARBSA-O
29513
+ rxn:3:60580:39287:115749,C=CC[C@@H](C(=O)N[C@H](CC)C1CC(F)(F)CCO1)n1cc(CN(C)C2CC2)nn1,QJOWAUAUAFRUAP-DVKDBIPTSA-N
29514
+ rxn:3:60580:39618:126993,C=CC[C@@H](C(=O)NC1CC(F)(F)C1C)n1cc(CN(C)C2CCN(C)CC2)nn1,RABASUFRUGCDRX-UYJHFMRCSA-N
29515
+ rxn:3:60580:6662:85714,C=CC[C@@H](C(=O)NCC1CCC(F)(F)CO1)n1cc(Cn2nc(-c3cccnc3)c3c2CCC3)nn1,VXXNHZCEOPTRMN-BPARTEKVSA-N
29516
+ rxn:3:60580:8620:69168,C=CC[C@@H](C(=O)NCCOc1cccc2occc12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,BNDMXGDMWWFUHS-IBGZPJMESA-N
29517
+ rxn:3:60582:1911:86559,C=CC[C@H](C(=O)NC1C(F)(F)C12CC2)n1cc(CN(C)CC=C)nn1,GTCMEPVWHJLSBD-AFYYWNPRSA-N
29518
+ rxn:3:60582:39618:87323,C=CC[C@H](C(=O)NC(C)(C)Cc1ccsc1)n1cc(CN(C)C2CCN(C)CC2)nn1,BMKWBOHJAOEEJI-OAQYLSRUSA-N
29519
+ rxn:3:60582:39618:89154,C=CC[C@H](C(=O)Nc1ccc(CC2CCC(F)(F)CC2)cc1)n1cc(CN(C)C2CCN(C)CC2)nn1,XMBWXPRMZFGNQG-AREMUKBSSA-N
29520
+ rxn:3:60582:8620:68146,C=CC[C@H](C(=O)Nc1ccc(CCC2CC2)cc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LDMCITMBBJNZFP-JOCHJYFZSA-N
29521
+ rxn:3:60582:8620:69059,C=CC[C@H](C(=O)NCCOc1cccc(C)c1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,XAHIMEYMEFEYRO-HXUWFJFHSA-N
29522
+ rxn:3:61926:38382:89657,CC(C)(C)OC[C@H](C(=O)Nc1cccc(S(=O)(=O)OCC2CC2)c1)n1cc(C23CC4CC(CC(C4)C2)C3)nn1,ACWAWXVQXCEIGI-ZSBIDBKNSA-N
29523
+ rxn:3:62284:39287:77803,CC(C)C[C@@H](C(=O)NC1CCC2C1C2(F)F)n1cc(CN(C)C2CC2)nn1,GRKVZOVKUVUHRZ-PYCMUAIMSA-N
29524
+ rxn:3:62466:12049:116323,CN(C)C1(c2cn(C3CCC(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)C4CCC43)nn2)CCCCC1,DYPYVXNZYFPXHB-UHFFFAOYSA-M
29525
+ rxn:3:62466:17722:116323,CC(C)n1nc(-c2cn(C3CCC(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)C4CCC43)nn2)cc1C1CCCCC1,QBQXFFSGXREGLG-UHFFFAOYSA-M
29526
+ rxn:3:62466:24209:84946,CC(c1cn(C2CCC(C(=O)NCc3ccc(OS(=O)(=O)F)cc3)C3CCC32)nn1)N1CCC(F)CC1,MKWVVVLCGAPTHU-UHFFFAOYSA-N
29527
+ rxn:3:62466:29454:109529,COCC1(CNC(=O)C2CCC(n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C3CCC23)CCC(F)(F)CC1,WYWOHAZTAVUXLD-UHFFFAOYSA-O
29528
+ rxn:3:62466:29454:124620,COC[C@@]1(NC(=O)C2CCC(n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C3CCC23)C[C@@H]2CC[C@H]1C2,KAKGYVYAHFNIOQ-OILBUVIMSA-O
29529
+ rxn:3:62466:29454:76329,CC[C@H](COC)NC(=O)C1CCC(n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C2CCC12,KIODMKUIFGJIAI-IXTLXKRYSA-O
29530
+ rxn:3:62466:37650:85563,CC1(CNC(=O)C2CCC(n3cc(CCSc4ncc5nccnc5n4)nn3)C3CCC23)CCS(=O)(=O)CC1,UVTOHFALHHXVGQ-UHFFFAOYSA-N
29531
+ rxn:3:62466:4364:67960,CC(C)CCN(C)Cc1cn(C2CCC(C(=O)NC3CCOCC3(F)F)C3CCC32)nn1,XVXMVZFIKJBRFD-UHFFFAOYSA-N
29532
+ rxn:3:62466:5987:68267,COCCC1(NC(=O)C2CCC(n3cc(-c4cccc(-c5ncccn5)c4)nn3)C3CCC23)CCC(F)(F)CC1,DQCBSOZHQMAUOH-UHFFFAOYSA-N
29533
+ rxn:3:62466:6295:65860,CN1C2CCCC1c1nnn(Cc3cn(C4CCC(C(=O)NC5(C)CCCC5(F)F)C5CCC54)nn3)c1C2,BAARHFFFWKENDW-UHFFFAOYSA-N
29534
+ rxn:3:62466:6878:68267,COCCC1(NC(=O)C2CCC(n3cc(Cn4nc(-c5cccnc5)cc4C4CC4)nn3)C3CCC23)CCC(F)(F)CC1,RHJBCUNTHRLENC-UHFFFAOYSA-N
29535
+ rxn:3:62466:7155:68267,COCCC1(NC(=O)C2CCC(n3cc(-c4cncc5c4cnn5-c4ccccn4)nn3)C3CCC23)CCC(F)(F)CC1,AWDNIATZVXBPDR-UHFFFAOYSA-N
29536
+ rxn:3:62466:8620:117116,CN(C)C1(c2cn(C3CCC(C(=O)Nc4cccc(C#CC5CC5)c4)C4CCC43)nn2)CCC(F)(F)CC1,COATZYHKNCZIIH-UHFFFAOYSA-N
29537
+ rxn:3:62466:8620:131022,CCSC1C2CCCC1CC(NC(=O)C1CCC(n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C3CCC13)C2,MXKJJDLDTHSKKR-UHFFFAOYSA-N
29538
+ rxn:3:62653:39287:89742,CC(C)C(C(=O)N[C@H]1C[C@H]2CC[C@H](O2)[C@H]1F)N1CC(Cn2cc(CN(C)C3CC3)nn2)CC1=O,LAKNZBGFEJPNMK-SQUAJJBQSA-N
29539
+ rxn:3:62669:5274:78712,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NCC1CC(C)(F)C1,XCYWWSVIQJYVSC-UHFFFAOYSA-N
29540
+ rxn:3:62669:5478:75840,CC(CN1CC(Cn2cc(CN3CCC(N(C)C)C3)nn2)CC1=O)C(=O)NCC#Cc1ccsc1,MKMNBYBAIDETDL-UHFFFAOYSA-N
29541
+ rxn:3:62722:2248:68267,CCC(C(=O)NC1(CCOC)CCC(F)(F)CC1)N1CC(Cn2cc(-c3nc4cccnc4n3C)nn2)CC1=O,YXGVARBOYSEGTD-UHFFFAOYSA-N
29542
+ rxn:3:62722:2866:66635,C=Cc1ccccc1-c1cn(CC2CC(=O)N(C(CC)C(=O)NCC3(F)CCSC3)C2)nn1,AHVHYYMXFIWJHP-UHFFFAOYSA-N
29543
+ rxn:3:62722:37767:73257,CCC(C(=O)NSc1ccc(OC)cc1OC)N1CC(Cn2cc(C3=CC[C@H]4C[C@@H]3C4(C)C)nn2)CC1=O,HQTDUJXUVKAIJZ-LDCXFNBKSA-N
29544
+ rxn:3:62722:429:68267,CCC(C(=O)NC1(CCOC)CCC(F)(F)CC1)N1CC(Cn2cc(-c3ncnc4ccncc34)nn2)CC1=O,DGFNLBVEGCWPKU-UHFFFAOYSA-N
29545
+ rxn:3:62722:4461:67806,CCC(C(=O)N[C@@H]1CCCC(F)(F)C1)N1CC(Cn2cc(CN(C)C(C)c3cccs3)nn2)CC1=O,CNRZHUUMMQUJQN-MBEFBZSESA-N
29546
+ rxn:3:62722:4578:68267,CCC(C(=O)NC1(CCOC)CCC(F)(F)CC1)N1CC(Cn2cc(-c3cnc4ccccc4c3)nn2)CC1=O,LEHQNGXDZPKTQW-UHFFFAOYSA-N
29547
+ rxn:3:62722:5274:101175,CCC(C(=O)NCC1(C)CCC(F)(F)CC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,JCGQGDPZUZGUNS-UHFFFAOYSA-N
29548
+ rxn:3:62722:5274:115910,CCC(C(=O)NOCC1CCC(F)(F)CC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,UWUGZUVGZHNPDD-UHFFFAOYSA-N
29549
+ rxn:3:62722:5274:120139,CCC(NC(=O)C(CC)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C1CCC(F)(F)CC1,WSKGQAVLVDGFRM-UHFFFAOYSA-N
29550
+ rxn:3:62722:5274:139479,CCC(C(=O)NCC(C)(C)C1CCC(F)(F)CC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,DJCYKGQEZBLFFC-UHFFFAOYSA-N
29551
+ rxn:3:62722:5274:66627,CCC(C(=O)NC1CC(F)(F)CCC1(C)C)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,QWDAKVUEPLSWQJ-UHFFFAOYSA-N
29552
+ rxn:3:62722:5274:82060,CCC(C(=O)NOC1CCCC(F)(F)CC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,BYXNYGNJVMKKIT-UHFFFAOYSA-N
29553
+ rxn:3:62722:6356:68267,CCC(C(=O)NC1(CCOC)CCC(F)(F)CC1)N1CC(Cn2cc(-c3nccc4sccc34)nn2)CC1=O,SLQXJOBYJQJGCI-UHFFFAOYSA-N
29554
+ rxn:3:62722:9307:68267,CCC(C(=O)NC1(CCOC)CCC(F)(F)CC1)N1CC(Cn2cc(-c3cncc(F)c3)nn2)CC1=O,CCMSJLZMHDNUOB-UHFFFAOYSA-N
29555
+ rxn:3:62781:6164:84946,C[Si]1(C)CCC(c2cn(CC3CC(=O)N(C(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C4CC4)C3)nn2)C1,CRELRTLFAQPJCN-UHFFFAOYSA-N
29556
+ rxn:3:62781:6164:92547,C[Si]1(C)CCC(c2cn(CC3CC(=O)N(C(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C4CC4)C3)nn2)C1,BRUDPSHDWHHGKR-UHFFFAOYSA-N
29557
+ rxn:3:62782:28707:105607,COc1coc(NC(=O)C(C2CCCC2)N2CC(Cn3cc(-c4cccnc4N4CC(F)(F)C4)nn3)CC2=O)c1,GFXSXZVTGZFUMQ-UHFFFAOYSA-N
29558
+ rxn:3:62782:28707:92932,COc1ccc(OC)c(NC(=O)C(C2CCCC2)N2CC(Cn3cc(-c4cccnc4N4CC(F)(F)C4)nn3)CC2=O)c1,UZMREMLCDHOSPX-UHFFFAOYSA-N
29559
+ rxn:3:62782:6164:84946,C[Si]1(C)CCC(c2cn(CC3CC(=O)N(C(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C4CCCC4)C3)nn2)C1,XRWXWNYMHCKVLK-UHFFFAOYSA-N
29560
+ rxn:3:62782:6384:68267,COCCC1(NC(=O)C(C2CCCC2)N2CC(Cn3cc(-c4ncnc5sccc45)nn3)CC2=O)CCC(F)(F)CC1,IBLWQUPYKHKKFC-UHFFFAOYSA-N
29561
+ rxn:3:62782:7001:67726,N#Cc1cccnc1-c1cn(CC2CC(=O)N(C(C(=O)NCC(F)(F)C3CC3)C3CCCC3)C2)nn1,RSQJKJJGTVDFRZ-UHFFFAOYSA-N
29562
+ rxn:3:62782:7660:68816,N#Cc1ccncc1-c1cn(CC2CC(=O)N(C(C(=O)NCCC3CCC3(F)F)C3CCCC3)C2)nn1,JYPDXLZJVZLRFE-UHFFFAOYSA-N
29563
+ rxn:3:62782:7660:69159,N#Cc1ccncc1-c1cn(CC2CC(=O)N(C(C(=O)NCCC3CC3(F)F)C3CCCC3)C2)nn1,FQILCXBNYKTQDV-UHFFFAOYSA-N
29564
+ rxn:3:62784:1753:66061,C[C@@H](NC(=O)C(C1CCCCC1)N1CC(Cn2cc(CSc3ccc(F)cc3F)nn2)CC1=O)C1CC(F)C1,UOHTWDNKJGUZTJ-UZMATKGRSA-N
29565
+ rxn:3:62784:1754:66061,C[C@@H](NC(=O)C(C1CCCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1CC(F)C1,WREQAGYXHGRTHE-RODWNUKISA-N
29566
+ rxn:3:62784:1911:66440,C=CCN(C)Cc1cn(CC2CC(=O)N(C(C(=O)NC3CC4CCCC(C3)C4(F)F)C3CCCCC3)C2)nn1,QXVMHUUGGLONGQ-UHFFFAOYSA-N
29567
+ rxn:3:62784:28707:100517,CCSC1CC(NC(=O)C(C2CCCCC2)N2CC(Cn3cc(-c4cccnc4N4CC(F)(F)C4)nn3)CC2=O)C1,DBSXJVARYZPMAX-UHFFFAOYSA-N
29568
+ rxn:3:62784:38813:103117,CCOc1cccc(ONC(=O)C(C2CCCCC2)N2CC(Cn3cc(-c4cnc(C(F)(F)F)nc4)nn3)CC2=O)c1,GNMOABDIMYUNTM-UHFFFAOYSA-N
29569
+ rxn:3:62784:38813:128861,CCOc1ccc(OC)c(NC(=O)C(C2CCCCC2)N2CC(Cn3cc(-c4cnc(C(F)(F)F)nc4)nn3)CC2=O)c1,LCQDLSVXEDDROE-UHFFFAOYSA-N
29570
+ rxn:3:62784:38813:134375,COc1ccc(OC)c(ONC(=O)C(C2CCCCC2)N2CC(Cn3cc(-c4cnc(C(F)(F)F)nc4)nn3)CC2=O)c1,OZHAAZKQQCTBPE-UHFFFAOYSA-N
29571
+ rxn:3:62784:7660:69159,N#Cc1ccncc1-c1cn(CC2CC(=O)N(C(C(=O)NCCC3CC3(F)F)C3CCCCC3)C2)nn1,BZOCWXFWDUMYDN-UHFFFAOYSA-N
29572
+ rxn:3:62784:8781:104829,C=CCc1cn(CC2CC(=O)N(C(C(=O)NCC3C(c4ccccc4)C3(F)F)C3CCCCC3)C2)nn1,KCSHUVPNZRITBZ-UHFFFAOYSA-N
29573
+ rxn:3:62824:23797:121443,CC(C)(c1cn(CC2CC(=O)N([C@@H](C(=O)NOS(C)(=O)=O)C3=CCC=CC3)C2)nn1)n1cccn1,NYOGNYCTOPDCHS-OTOKDRCRSA-N
29574
+ rxn:3:62824:29454:100500,O=C(NC1CC2CC(F)(F)C2C1)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O,UYUSHZLROQCNGQ-MJSMHURZSA-O
29575
+ rxn:3:62824:29454:128859,O=C(NC1CC(F)(F)C1)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O,ZGJJQQAWWBXECO-JKSFWZLDSA-O
29576
+ rxn:3:62829:38813:106103,COc1ccc(OC)c(CNC(=O)[C@H](C2CCCCC2)N2CC(Cn3cc(-c4cnc(C(F)(F)F)nc4)nn3)CC2=O)c1,XGMQGSKDIXZUMZ-IHZSNKTASA-N
29577
+ rxn:3:62829:38813:128861,CCOc1ccc(OC)c(NC(=O)[C@H](C2CCCCC2)N2CC(Cn3cc(-c4cnc(C(F)(F)F)nc4)nn3)CC2=O)c1,LCQDLSVXEDDROE-IHZSNKTASA-N
29578
+ rxn:3:63233:35117:66635,C=C(C)c1cn(CC2CC(=O)N(c3ccc(C(=O)NCC4(F)CCSC4)cc3OC)C2)nn1,UDHAXZNADQKHDK-UHFFFAOYSA-N
29579
+ rxn:3:6382:59852:100996,CCCC1(CCNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5nccc(N(C)C)n5)nn4)C3)CCO2)CS(=O)(=O)C1,YTQCFSSZVLZXTL-OJOWTSHBSA-N
29580
+ rxn:3:63988:17644:86559,CN(C)CCn1nc(-c2cn(CC3CC(=O)N(CC(=O)NC4C(F)(F)C45CC5)C3)nn2)cc1C1CCCC1,CFTNOJFRHPTHSU-UHFFFAOYSA-N
29581
+ rxn:3:64126:17879:92547,O=C1CC(Cn2cc(-c3nccn3C3CCSC3)nn2)CN1C[C@H]1CC[C@H](C(=O)Nc2ccc(OS(=O)(=O)F)cc2)CC1,JOGXBFIUMWHONW-VJMAFPLCSA-N
29582
+ rxn:3:6450:59852:76650,C=C(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(COC)CS(=O)(=O)C5)C4)C3)nn2)cn1,GBZTTZXWWUHLMC-FKHRANHKSA-N
29583
+ rxn:3:64709:35117:69561,C=C(C)c1cn(CC2CC(=O)N(c3ccc(C(=O)NCC(OCC)C4CCC(F)(F)CC4)nc3)C2)nn1,WASGULXCNJQJQL-UHFFFAOYSA-N
29584
+ rxn:3:64921:8620:74338,CCC(CC)ONC(=O)c1ccncc1N1CC(Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)CC1=O,HNEJHXSNKIKQDH-UHFFFAOYSA-N
29585
+ rxn:3:65281:35117:69561,C=C(C)c1cn(CC2CC(=O)N(c3cccc(C(=O)NCC(OCC)C4CCC(F)(F)CC4)n3)C2)nn1,JRSDQJIDLKTQOL-UHFFFAOYSA-N
29586
+ rxn:3:65364:35117:81033,C=C(C)c1cn(CC2CC(=O)N(c3cccnc3C(=O)NCCCC3(F)CC3)C2)nn1,ZGIQAGWEOJKRDD-UHFFFAOYSA-N
29587
+ rxn:3:65514:39498:80486,COc1cccc(OCCNC(=O)c2cnc(N3CC(Cn4cc(C5CCCC(C(F)(F)F)C5)nn4)CC3=O)s2)c1,MZVAHFSPNPWYMX-UHFFFAOYSA-N
29588
+ rxn:3:65592:8620:66990,CCOC1CC1NC(=O)Cc1nnc(N2CC(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)CC2=O)[nH]1,ZSFZVBDQEXQZAA-UHFFFAOYSA-N
29589
+ rxn:3:82:59852:99962,CC(F)(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCCOC4CCS(=O)(=O)C4)C3)C2)nn1)C1CCC1,LIMZPAJKCRQDOA-KMWJSPRZSA-N
29590
+ rxn:3:8620:49937:107002,CCCC1CCC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)CC1,NLENTZXGUHMNQH-UHFFFAOYSA-N
29591
+ rxn:3:8620:59842:83860,CN(C)C1(c2cn([C@H]3C=CC[C@H](C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)nn2)CCC(F)(F)CC1,MHPLWPMKIKLVQD-WMZOPIPTSA-N
29592
+ rxn:3:8658:59852:117699,CSc1ncc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCCCS(=O)(=O)F)C4)C3)nn2)n1C,CRJDIGXCYOEZSJ-LGJCEAAXSA-N
29593
+ rxn:3:8711:59852:99962,CC1(C)CC1c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCCOC4CCS(=O)(=O)C4)C3)C2)nn1,LJBHBWNNQPTBCU-KFSQLKOVSA-N