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1
urdof7 commited on
Commit
4396ad7
·
verified ·
1 Parent(s): 7c8b10b

Added 209 molecules from epoch 17412 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +209 -0
O15379_molecules.csv CHANGED
@@ -23284,3 +23284,212 @@ rxn:1:757:49433,CN(Cc1cn(C2(CI)CNC2)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,AXJHIKLHEAPZP
23284
  rxn:1:8266:59596,CC1(C)OB(C(F)=C2COCC2n2cc(C(=O)N3CC(c4n[nH]c5ncccc45)C3)nn2)OC1(C)C,DANHWMPQCBTLPY-UHFFFAOYSA-N
23285
  rxn:1:9419:49285,O=C(NC1CCCCCCC1)OCc1cn(CCC(O)C(O)c2ccc3ncnc(Cl)c3c2)nn1,SWDQVQPVMXEHOE-UHFFFAOYSA-N
23286
  rxn:1:9420:49287,O=C(NC1CCCCCC1)OCc1cn(CCC(O)C(O)c2c[nH]c3nc(Cl)nc(Cl)c23)nn1,WJABVCPDBKNTBR-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
23284
  rxn:1:8266:59596,CC1(C)OB(C(F)=C2COCC2n2cc(C(=O)N3CC(c4n[nH]c5ncccc45)C3)nn2)OC1(C)C,DANHWMPQCBTLPY-UHFFFAOYSA-N
23285
  rxn:1:9419:49285,O=C(NC1CCCCCCC1)OCc1cn(CCC(O)C(O)c2ccc3ncnc(Cl)c3c2)nn1,SWDQVQPVMXEHOE-UHFFFAOYSA-N
23286
  rxn:1:9420:49287,O=C(NC1CCCCCC1)OCc1cn(CCC(O)C(O)c2c[nH]c3nc(Cl)nc(Cl)c23)nn1,WJABVCPDBKNTBR-UHFFFAOYSA-N
23287
+ rxn:3:1086:62782:106025,O=C(NC(c1cccs1)c1cccs1)C(C1CCCC1)N1CC(Cn2cc(CN3CCC(F)(F)CC3)nn2)CC1=O,PWHZMZKHGXDTPE-UHFFFAOYSA-N
23288
+ rxn:3:11407:52848:102946,COS(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3CCn3cc(C4CCN(C5CCCC5)CC4)nn3)ncc2F)cc1,LDUJZLZWBGSIJN-UHFFFAOYSA-N
23289
+ rxn:3:11407:52848:138685,COS(=O)(=O)c1ccccc1NC(=O)c1cc(C2CC2CCn2cc(C3CCN(C4CCCC4)CC3)nn2)ncc1F,RPYKUFVLRLERKX-UHFFFAOYSA-N
23290
+ rxn:3:11407:52849:102946,COS(=O)(=O)c1ccc(NC(=O)c2ccnc(C3CC3CCn3cc(C4CCN(C5CCCC5)CC4)nn3)c2F)cc1,GHDIWMOFQQWQHT-UHFFFAOYSA-N
23291
+ rxn:3:11407:52849:138685,COS(=O)(=O)c1ccccc1NC(=O)c1ccnc(C2CC2CCn2cc(C3CCN(C4CCCC4)CC3)nn2)c1F,ZHMQGYNAGJCUMN-UHFFFAOYSA-N
23292
+ rxn:3:12138:59852:76822,CS(=O)(=O)CCNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(C(F)(F)c4cccnc4)nn3)C2)CCO1,MMNZBDFIIUOBPP-SYUDBMKNSA-N
23293
+ rxn:3:12139:59852:90179,CCC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C(F)(F)c5cncnc5)nn4)C3)CCO2)CCCS1(=O)=O,IDKULPRYRNKTLJ-MVTIMUQTSA-N
23294
+ rxn:3:1754:62633:116550,CC(C)C(NC(=O)C1CCCC(N2CC(Cn3cc(CSc4ccc(F)c(F)c4)nn3)CC2=O)C1)c1ccsc1,JOJAMNQAJWHJMN-UHFFFAOYSA-N
23295
+ rxn:3:1754:62782:82576,CC(C)C1(NC(=O)C(C2CCCC2)N2CC(Cn3cc(CSc4ccc(F)c(F)c4)nn3)CC2=O)COC1,AEHHLRXRLLNQSL-UHFFFAOYSA-N
23296
+ rxn:3:1754:62782:83045,C[C@@H](NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)c1cccs1,ZLHNJHUAUSBEAK-VTZQIPSXSA-N
23297
+ rxn:3:1754:62824:105039,CC(NC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1CCOC1,HOJPPMNCCMYLCH-NXRRMNSPSA-N
23298
+ rxn:3:21151:62466:129999,CCC(C)n1nc(C2CCCCC2)cc1-c1cn(C2CCC(C(=O)Nc3ccccc3OS(=O)(=O)F)C3CCC32)nn1,BHVKXFUPIVKZFL-UHFFFAOYSA-N
23299
+ rxn:3:21151:62466:134600,CCC(C)n1nc(C2CCCCC2)cc1-c1cn(C2CCC(C(=O)NC(C)C(F)(F)c3ccccc3OC)C3CCC32)nn1,PALVKARUNPYQPP-UHFFFAOYSA-N
23300
+ rxn:3:21974:62466:129999,CCC(C)n1nc(C2CCCC2)cc1-c1cn(C2CCC(C(=O)Nc3ccccc3OS(=O)(=O)F)C3CCC32)nn1,UEIAUGXCRLIOFI-UHFFFAOYSA-N
23301
+ rxn:3:21974:62466:134600,CCC(C)n1nc(C2CCCC2)cc1-c1cn(C2CCC(C(=O)NC(C)C(F)(F)c3ccccc3OC)C3CCC32)nn1,DVILPMXCJWDPJJ-UHFFFAOYSA-N
23302
+ rxn:3:23105:59852:113367,O=C(NCCOCC1CC1(F)F)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(C4CN5CCN4CC5)nn3)C2)CCO1,WQSOFKYTCRQKPF-MNUQEIPCSA-N
23303
+ rxn:3:23175:43417:102749,C[Si](C)(C)C#Cc1cccc(CNC(=O)C2CC=CC(n3cc(C4CCN(CC(F)(F)F)CC4)nn3)C2)c1,XLSKQWICTZQFSQ-UHFFFAOYSA-N
23304
+ rxn:3:23175:43417:137759,C[Si](C)(C)C#Cc1ccc(NC(=O)C2CC=CC(n3cc(C4CCN(CC(F)(F)F)CC4)nn3)C2)cc1,FNXOXQMOCPWRIG-UHFFFAOYSA-N
23305
+ rxn:3:23188:65592:75983,CC(C)(ONC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1)c1ccccc1,SNYAYRBGGXTLTN-UHFFFAOYSA-N
23306
+ rxn:3:24204:63988:108160,CC(c1cn(CC2CC(=O)N(CC(=O)NC(c3cccs3)C3COCCO3)C2)nn1)N1CCC(F)(F)C1,KAWNETJPEBKQSM-UHFFFAOYSA-N
23307
+ rxn:3:24204:63988:126902,CC(c1cn(CC2CC(=O)N(CC(=O)Nc3ccccc3OCC3CCCO3)C2)nn1)N1CCC(F)(F)C1,PHVMPWMSKBBRHB-UHFFFAOYSA-N
23308
+ rxn:3:24204:63988:148324,CC(c1cn(CC2CC(=O)N(CC(=O)NC(c3csc4ccccc34)C3CCCCO3)C2)nn1)N1CCC(F)(F)C1,FBQPLGAHYRIQPP-UHFFFAOYSA-N
23309
+ rxn:3:24206:65445:79412,COc1cccc(ONC(=O)c2csc(N3CC(Cn4cc(C(C)N5CCC(F)(F)CC5)nn4)CC3=O)n2)c1,QBAKJQYXASHADS-UHFFFAOYSA-N
23310
+ rxn:3:24207:62645:108160,CC(c1cn(CC2CC(=O)N(C(C)C(=O)NC(c3cccs3)C3COCCO3)C2)nn1)N1CCCC(F)(F)C1,DUNVASLFMALKAU-UHFFFAOYSA-N
23311
+ rxn:3:24207:62746:108160,CC(c1cn(CC2CC(=O)N([C@@H](C)C(=O)NC(c3cccs3)C3COCCO3)C2)nn1)N1CCCC(F)(F)C1,DUNVASLFMALKAU-NBVXSQKBSA-N
23312
+ rxn:3:24207:63988:108160,CC(c1cn(CC2CC(=O)N(CC(=O)NC(c3cccs3)C3COCCO3)C2)nn1)N1CCCC(F)(F)C1,KAMRCSCWSUCWOV-UHFFFAOYSA-N
23313
+ rxn:3:24207:63988:148324,CC(c1cn(CC2CC(=O)N(CC(=O)NC(c3csc4ccccc34)C3CCCCO3)C2)nn1)N1CCCC(F)(F)C1,DEBODVKUKCXEBE-UHFFFAOYSA-N
23314
+ rxn:3:24207:65592:97118,CC(c1cn(CC2CC(=O)N(c3nnc(CC(=O)NC4CCCCCC4c4ccccc4)[nH]3)C2)nn1)N1CCCC(F)(F)C1,JFEGYEUWDCEXIE-UHFFFAOYSA-N
23315
+ rxn:3:24229:65592:121392,CC1CC(CNC(=O)Cc2nnc(N3CC(Cn4cc(C5CCC6C(C5)C6(F)F)nn4)CC3=O)[nH]2)(c2ccccc2)C1,AMNRUIZRTPXLOA-UHFFFAOYSA-N
23316
+ rxn:3:24229:65592:72837,CC(CNC(=O)Cc1nnc(N2CC(Cn3cc(C4CCC5C(C4)C5(F)F)nn3)CC2=O)[nH]1)C1CCCCC1c1ccccc1,JDUHEEUTGRBZJT-UHFFFAOYSA-N
23317
+ rxn:3:24229:65592:73257,COc1ccc(SNC(=O)Cc2nnc(N3CC(Cn4cc(C5CCC6C(C5)C6(F)F)nn4)CC3=O)[nH]2)c(OC)c1,MNFHGWJHNPDRLV-UHFFFAOYSA-N
23318
+ rxn:3:24229:65592:80995,CCC(C)(C)C(NC(=O)Cc1nnc(N2CC(Cn3cc(C4CCC5C(C4)C5(F)F)nn3)CC2=O)[nH]1)c1ccccc1,OZQPRKDDEHHIBW-UHFFFAOYSA-N
23319
+ rxn:3:2582:62782:106025,O=C(NC(c1cccs1)c1cccs1)C(C1CCCC1)N1CC(Cn2cc(C3(CF)CC3)nn2)CC1=O,ZMMVDIKCHXJQAF-UHFFFAOYSA-N
23320
+ rxn:3:2766:62782:108160,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NC(c3cccs3)C3COCCO3)C3CCCC3)C2)nn1,HWODBPDFIVZVQF-UHFFFAOYSA-N
23321
+ rxn:3:2766:62782:68334,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NC(c3ccco3)C3CCCC3)C3CCCC3)C2)nn1,PZDVWHSLNBKHQA-UHFFFAOYSA-N
23322
+ rxn:3:2766:62782:77797,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NC3CCOC(c4cccs4)C3)C3CCCC3)C2)nn1,YGCFTXCSCWJFFO-UHFFFAOYSA-N
23323
+ rxn:3:2766:62784:77797,CC(C)(CC(F)(F)F)c1cn(CC2CC(=O)N(C(C(=O)NC3CCOC(c4cccs4)C3)C3CCCCC3)C2)nn1,SHUYTNDBVMKOAQ-UHFFFAOYSA-N
23324
+ rxn:3:28707:59852:72355,CS(=O)(=O)CCCONC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cccnc4N4CC(F)(F)C4)nn3)C2)CCO1,YGIWKMKXRDFZLW-IERKJGKXSA-N
23325
+ rxn:3:29454:47746:106025,O=C(NC(c1cccs1)c1cccs1)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,LYWDRWMLVXWKIY-UHFFFAOYSA-O
23326
+ rxn:3:29454:47746:128176,O=C(Nc1ccc2oc(=O)oc2c1)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,GASSVULAUVEIKT-UHFFFAOYSA-O
23327
+ rxn:3:29454:47746:71470,O=C(Nc1ccsc1)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,GLTJCUVFTUEDHK-UHFFFAOYSA-O
23328
+ rxn:3:29454:47746:77976,O=C(Nc1ccco1)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,RWAXRFIQBXAIAG-UHFFFAOYSA-O
23329
+ rxn:3:29454:47746:87926,O=C(Nc1cccc2ccc(=O)oc12)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,PJGJVXBHPTWZRP-UHFFFAOYSA-O
23330
+ rxn:3:29454:47746:88863,O=C(Nc1cc(=O)c2ccccc2s1)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,RUYKVWJJGZMYLR-UHFFFAOYSA-O
23331
+ rxn:3:29454:47746:98516,O=C(Nc1ccc2c(c1)OCO2)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,XNWAGTSMKBXHCV-UHFFFAOYSA-O
23332
+ rxn:3:29454:59842:127912,CCC(CCC(C)(F)F)NC(=O)[C@H]1CC=C[C@H](n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C1,HBZGPZOWCIZZER-GCSLORGYSA-O
23333
+ rxn:3:29454:59842:128305,CC[C@H](F)CNC(=O)[C@H]1CC=C[C@H](n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C1,CGGZSEPNAFOQEZ-LNLFQRSKSA-O
23334
+ rxn:3:29454:59842:138695,CCC(CNC(=O)[C@H]1CC=C[C@H](n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C1)(OC)C(C)C,XRWKNAJVHYTKOE-RJHJHSSFSA-O
23335
+ rxn:3:29454:59842:138805,COCCCCNC(=O)[C@H]1CC=C[C@H](n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C1,VNUAEOQRQOIZEX-ICSRJNTNSA-O
23336
+ rxn:3:29454:59842:95201,O=C(NCCCOC1CCOC1)[C@H]1CC=C[C@H](n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C1,HZQXHMGXBZDOPS-QUCQDJGISA-O
23337
+ rxn:3:29454:59937:66635,O=C(NCC1(F)CCSC1)C12CCC(n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C1C2,JZUVTTZOHSFGAG-UHFFFAOYSA-O
23338
+ rxn:3:29454:59937:81033,O=C(NCCCC1(F)CC1)C12CCC(n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C1C2,BCYYXUOKGACSKA-UHFFFAOYSA-O
23339
+ rxn:3:31238:62669:128352,CC(CN1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O)C(=O)NC(c1ccsc1)C1CCCC1,VSVUURLHHMJQAT-UHFFFAOYSA-N
23340
+ rxn:3:31238:62722:128352,CCC(C(=O)NC(c1ccsc1)C1CCCC1)N1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O,PVROGDGFIQNPMD-UHFFFAOYSA-N
23341
+ rxn:3:31238:62782:106025,O=C(NC(c1cccs1)c1cccs1)C(C1CCCC1)N1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O,IBFOYXOLCNKKLR-UHFFFAOYSA-N
23342
+ rxn:3:31238:62784:106025,O=C(NC(c1cccs1)c1cccs1)C(C1CCCCC1)N1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O,CUIQPIMKSHOODV-UHFFFAOYSA-N
23343
+ rxn:3:31238:62829:106025,O=C(NC(c1cccs1)c1cccs1)[C@H](C1CCCCC1)N1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O,CUIQPIMKSHOODV-SYCQMTRVSA-N
23344
+ rxn:3:31535:62653:78481,COC1COCC(NC(=O)C(C(C)C)N2CC(Cn3cc(CSc4ccnc(C(F)(F)F)c4)nn3)CC2=O)C1,WFBNJPRAPHBVDG-UHFFFAOYSA-N
23345
+ rxn:3:31535:62653:92811,CC(C)C(C(=O)NC1C2CCOC2C12CCCC2)N1CC(Cn2cc(CSc3ccnc(C(F)(F)F)c3)nn2)CC1=O,UYOADZXSKLZNLU-UHFFFAOYSA-N
23346
+ rxn:3:35117:59852:132683,C=C(C)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCCC(F)(F)c4cccs4)C3)C2)nn1,XWZHJCRAAYMQSA-KUBVQFIISA-N
23347
+ rxn:3:35117:59852:138885,C=C(C)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC(F)(F)c4cccs4)C3)C2)nn1,UDWXAARWMYVUNF-QNZPCDNOSA-N
23348
+ rxn:3:39072:49937:109775,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)N[C@]4(c5ccccc5)C[C@@H](F)C4)C3(F)F)nn2)C(C)(C)CCC1,CMCCHWURWXNSPT-BWLFHFKMSA-N
23349
+ rxn:3:39072:49937:128352,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC(c4ccsc4)C4CCCC4)C3(F)F)nn2)C(C)(C)CCC1,WFVBQWGUMOAEPY-UHFFFAOYSA-N
23350
+ rxn:3:39072:49937:135976,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccccc5)CC(F)C4)C3(F)F)nn2)C(C)(C)CCC1,CMCCHWURWXNSPT-UHFFFAOYSA-N
23351
+ rxn:3:39072:49937:66512,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC(c4ccccc4)C4CCC4)C3(F)F)nn2)C(C)(C)CCC1,BVWKDKMWUWXKPK-UHFFFAOYSA-N
23352
+ rxn:3:39072:49937:90418,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC(c4ccccc4)C4CC4)C3(F)F)nn2)C(C)(C)CCC1,QZIPOLMRYYREFC-UHFFFAOYSA-N
23353
+ rxn:3:42132:23143:69106,CCN1CC(c2cn(CC#Cc3cscc3C(=O)NC3CCC(F)(F)c4cc(OC)ccc43)nn2)C1,DCBDDYOIYUJZFU-UHFFFAOYSA-N
23354
+ rxn:3:42132:35117:66755,C=C(C)c1cn(CC#Cc2cscc2C(=O)NCC(C)C2CCC(F)(F)CC2)nn1,UVWLWJXOUIVBAG-UHFFFAOYSA-N
23355
+ rxn:3:42132:35117:69871,C=C(C)c1cn(CC#Cc2cscc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,LPRJGOFNWOOXEJ-UHFFFAOYSA-N
23356
+ rxn:3:42679:35117:69871,C=C(C)c1cn(CC#Cc2cncc(C(=O)NC(C)CC3CCC(F)(F)CC3)c2)nn1,XARWVXCOYAXPDK-UHFFFAOYSA-N
23357
+ rxn:3:42688:35117:69561,C=C(C)c1cn(CC#Cc2ccnc(C(=O)NCC(OCC)C3CCC(F)(F)CC3)c2)nn1,ATCDZEKUKJDULZ-UHFFFAOYSA-N
23358
+ rxn:3:43044:2259:68334,CCN1CCC(c2cn(CC#Cc3nccc(C(=O)NC(c4ccco4)C4CCCC4)c3F)nn2)CC1,VVLRPHSDNKEQGZ-UHFFFAOYSA-N
23359
+ rxn:3:43162:2259:69859,CCN1CCC(c2cn(CC#Cc3ccc(F)c(CC(=O)N[C@H]4CC[Se]C4)c3)nn2)CC1,FQFRPGOMITWNKS-NRFANRHFSA-N
23360
+ rxn:3:43417:11681:69696,CC(C)(NC(=O)C1CC=CC(n2cc(CN3CCCCC3c3cccnc3)nn2)C1)C(F)(F)C1CCCC1,WLHQNGSHYHTYHV-UHFFFAOYSA-N
23361
+ rxn:3:43417:1858:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3cnc4cccnc4c3)nn2)C1)C1CCC(F)(F)CC1,MIQITHGXBNYSAG-UHFFFAOYSA-N
23362
+ rxn:3:43417:6316:67374,CC(C)(NC(=O)C1CC=CC(n2cc(Cn3nncc3-c3ccsc3)nn2)C1)C1CCC(F)(F)C1,VTFCRGLWRIONGC-UHFFFAOYSA-N
23363
+ rxn:3:43417:6323:69696,CC(C)(NC(=O)C1CC=CC(n2cc(Cn3nnc4c3CCc3ccccc3-4)nn2)C1)C(F)(F)C1CCCC1,ZKRUIKVLJKFODM-UHFFFAOYSA-N
23364
+ rxn:3:43417:6393:67374,CC(C)(NC(=O)C1CC=CC(n2cc(-c3cnn(Cc4cccnc4)c3)nn2)C1)C1CCC(F)(F)C1,KLDCQNVLWGQDIE-UHFFFAOYSA-N
23365
+ rxn:3:43417:6393:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4cnn(Cc5cccnc5)c4)nn3)C2)CCC(F)(F)CC1,ARXLMKJINYKQGV-UHFFFAOYSA-N
23366
+ rxn:3:43417:6393:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3cnn(Cc4cccnc4)c3)nn2)C1)C1CCC(F)(F)CC1,ZRKJNBMILWZYII-UHFFFAOYSA-N
23367
+ rxn:3:43417:6393:69696,CC(C)(NC(=O)C1CC=CC(n2cc(-c3cnn(Cc4cccnc4)c3)nn2)C1)C(F)(F)C1CCCC1,QQLQHZPRGNCKSM-UHFFFAOYSA-N
23368
+ rxn:3:43417:6419:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ccc(-c5ccncc5)s4)nn3)C2)CCC(F)(F)CC1,LHGVSSORYNYKMA-UHFFFAOYSA-N
23369
+ rxn:3:43417:6419:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3ccc(-c4ccncc4)s3)nn2)C1)C1CCC(F)(F)CC1,FFPQHOYLMFWQRK-UHFFFAOYSA-N
23370
+ rxn:3:43417:6420:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ccc(-c5cncnc5)s4)nn3)C2)CCC(F)(F)CC1,QUUNXPSNXCOJAL-UHFFFAOYSA-N
23371
+ rxn:3:43417:6431:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4cc(-c5cccnc5)cs4)nn3)C2)CCC(F)(F)CC1,HAAYVNDAXSJDIH-UHFFFAOYSA-N
23372
+ rxn:3:43417:6432:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4cc(-c5ccncc5)cs4)nn3)C2)CCC(F)(F)CC1,GOUMDDASHIWDAV-UHFFFAOYSA-N
23373
+ rxn:3:43417:6432:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3cc(-c4ccncc4)cs3)nn2)C1)C1CCC(F)(F)CC1,HKMXIYXHPYRVIX-UHFFFAOYSA-N
23374
+ rxn:3:43417:6661:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CC=CC(n2cc(Cn3nc(-c4ccncc4)c4c3CCC4)nn2)C1,BSJBUTJDFLCMKX-UHFFFAOYSA-N
23375
+ rxn:3:43417:6663:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CC=CC(n2cc(Cn3nc(-c4ccccn4)c4c3CCC4)nn2)C1,SPHREIDQZDFCOP-UHFFFAOYSA-N
23376
+ rxn:3:43417:6878:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CC=CC(n2cc(Cn3nc(-c4cccnc4)cc3C3CC3)nn2)C1,OVUSAFQUJPLOBB-UHFFFAOYSA-N
23377
+ rxn:3:43417:7155:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3cncc4c3cnn4-c3ccccn3)nn2)C1)C1CCC(F)(F)CC1,UNGYPIMRRORLIX-UHFFFAOYSA-N
23378
+ rxn:3:43417:8680:102749,C[Si](C)(C)C#Cc1cccc(CNC(=O)C2CC=CC(n3cc(C4CC5(CCC(F)(F)CC5)C4)nn3)C2)c1,CUFOHKSYGVISKM-UHFFFAOYSA-N
23379
+ rxn:3:43417:9959:67374,CC(C)(NC(=O)C1CC=CC(n2cc(CSc3nc(-c4cccnc4)cs3)nn2)C1)C1CCC(F)(F)C1,GAUJTKXJLCEEKS-UHFFFAOYSA-N
23380
+ rxn:3:43417:9959:68267,COCCC1(NC(=O)C2CC=CC(n3cc(CSc4nc(-c5cccnc5)cs4)nn3)C2)CCC(F)(F)CC1,XWNYSVOUDFPOBE-UHFFFAOYSA-N
23381
+ rxn:3:43435:35117:66627,C=C(C)c1cn(CC#Cc2ccc(C3(C(=O)NC4CC(F)(F)CCC4(C)C)CC3)cc2)nn1,GWJLKKANATYOGD-UHFFFAOYSA-N
23382
+ rxn:3:43435:35117:66755,C=C(C)c1cn(CC#Cc2ccc(C3(C(=O)NCC(C)C4CCC(F)(F)CC4)CC3)cc2)nn1,UMQURUDXSNFVST-UHFFFAOYSA-N
23383
+ rxn:3:43458:27942:66627,CCOCC(C(=O)NC1CC(F)(F)CCC1(C)C)n1cc(-c2cnccc2N(C)C)nn1,OPIUHBHZADTMKN-UHFFFAOYSA-N
23384
+ rxn:3:43488:8680:106190,CCCC(NC(=O)C(C)(C)c1ccc(C#CCn2cc(C3CC4(CCC(F)(F)CC4)C3)nn2)cc1)c1ccsc1,POJSLIYINFBSPI-UHFFFAOYSA-N
23385
+ rxn:3:43488:8680:123705,CCC(NC(=O)C(C)(C)c1ccc(C#CCn2cc(C3CC4(CCC(F)(F)CC4)C3)nn2)cc1)c1ccsc1,VHNDGRLFOLWIKK-UHFFFAOYSA-N
23386
+ rxn:3:43488:8680:124708,CC(C)(C(=O)NC1(c2ccsc2)CC1)c1ccc(C#CCn2cc(C3CC4(CCC(F)(F)CC4)C3)nn2)cc1,LOXQNUDICKZEFT-UHFFFAOYSA-N
23387
+ rxn:3:43488:8680:93649,CCC(NC(=O)C(C)(C)c1ccc(C#CCn2cc(C3CC4(CCC(F)(F)CC4)C3)nn2)cc1)c1cccs1,RHZRMKFQHDSDIK-UHFFFAOYSA-N
23388
+ rxn:3:43780:6136:66755,CCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NCC(C)C4CCC(F)(F)CC4)c3)nn2)c1C1CCC1,RPQXSXHJJOCPEZ-UHFFFAOYSA-N
23389
+ rxn:3:43780:6136:69871,CCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NC(C)CC4CCC(F)(F)CC4)c3)nn2)c1C1CCC1,NXXXBPDMKHJKOQ-UHFFFAOYSA-N
23390
+ rxn:3:43780:6147:69871,CCCc1c(-c2cn(-c3cccc(C#CCC(=O)NC(C)CC4CCC(F)(F)CC4)c3)nn2)cnn1C,OQSASGQIQIZEFV-UHFFFAOYSA-N
23391
+ rxn:3:43780:6366:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4ccnc(C5CC5)n4)nn3)c2)CCC(F)(F)CC1,ATNBCBQAPBFOTH-UHFFFAOYSA-N
23392
+ rxn:3:43780:6381:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4cc(C5CC5)ncn4)nn3)c2)CCC(F)(F)CC1,PPXUPSAQIYRBKM-UHFFFAOYSA-N
23393
+ rxn:3:43780:6474:67374,CC(C)(NC(=O)CC#Cc1cccc(-n2cc(-c3cnn(C4CCC4)c3)nn2)c1)C1CCC(F)(F)C1,OHLAUJWRVDFYPQ-UHFFFAOYSA-N
23394
+ rxn:3:43780:8607:66627,CN(C)C(c1cn(-c2cccc(C#CCC(=O)NC3CC(F)(F)CCC3(C)C)c2)nn1)C1CC1,ABTYWNSFZUTVNP-UHFFFAOYSA-N
23395
+ rxn:3:44512:35117:66755,C=C(C)c1cn(CCC#Cc2cncc(C(=O)NCC(C)C3CCC(F)(F)CC3)c2)nn1,BFZQSPSZDHZUOR-UHFFFAOYSA-N
23396
+ rxn:3:44516:35117:69696,C=C(C)c1cn(CCC#Cc2cccc(C(=O)NC(C)(C)C(F)(F)C3CCCC3)n2)nn1,FKILKRCHMRZOIB-UHFFFAOYSA-N
23397
+ rxn:3:44520:35117:69561,C=C(C)c1cn(CCC#Cc2ccnc(C(=O)NCC(OCC)C3CCC(F)(F)CC3)c2)nn1,DDBGEQPSGIPNHB-UHFFFAOYSA-N
23398
+ rxn:3:44820:35117:68555,C=C(C)c1cn(CCC#Cc2cnc(F)c(C(=O)NC3CCCC(C(C)C)C3)c2)nn1,LLCJDTKKZHBQAI-UHFFFAOYSA-N
23399
+ rxn:3:46056:35117:66755,C=C(C)c1cn(CCC=Cc2cc(C(=O)NCC(C)C3CCC(F)(F)CC3)ccn2)nn1,GKCJWODTOWLRME-UHFFFAOYSA-N
23400
+ rxn:3:46056:35117:67374,C=C(C)c1cn(CCC=Cc2cc(C(=O)NC(C)(C)C3CCC(F)(F)C3)ccn2)nn1,AKJWYWRPNJBPHA-UHFFFAOYSA-N
23401
+ rxn:3:46057:8620:65938,CN(C)C1(c2cn(CCC=Cc3cccc(C(=O)NCC4COCCS(=O)(=O)C4)n3)nn2)CCC(F)(F)CC1,IHQILDXDPLIKGP-UHFFFAOYSA-N
23402
+ rxn:3:49508:16799:67374,CCc1c(-c2cn(-c3cccc(C#CC(=O)NC(C)(C)C4CCC(F)(F)C4)c3)nn2)cnn1C1CC1,SDCWFJOTWZYAKU-UHFFFAOYSA-N
23403
+ rxn:3:49937:27942:67869,CN(C)c1ccncc1-c1cn(CC2C(c3cn[nH]c3C(=O)NC3COC4(COC4)C3)C2(F)F)nn1,OALQNYLVBRIKTF-UHFFFAOYSA-N
23404
+ rxn:3:49937:35117:67796,C=C(C)c1cn(CC2C(c3cn[nH]c3C(=O)Nc3ccc(OCC4CCOCC4)cc3OC)C2(F)F)nn1,BAHBMEFTKCBKMK-UHFFFAOYSA-N
23405
+ rxn:3:50437:2259:69182,CCN1CCC(c2cn(CC3C(c4ncccc4C(=O)NCc4cscc4OC)C3(F)F)nn2)CC1,UDHCWONLQWBDKI-UHFFFAOYSA-N
23406
+ rxn:3:51049:28204:94102,C=C1CN2CCCC2(c2cn(CC3C(c4ccc(C(=O)NC(c5ccsc5)C5CCC5)cc4OC)C3(F)F)nn2)C1,PDJWKSYRLMZOGM-UHFFFAOYSA-N
23407
+ rxn:3:51049:35117:66635,C=C(C)c1cn(CC2C(c3ccc(C(=O)NCC4(F)CCSC4)cc3OC)C2(F)F)nn1,RGFTYQIKUCRZLA-UHFFFAOYSA-N
23408
+ rxn:3:51060:16887:107071,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5sc6ccccc6c5C)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,BBVQDBDVBJBSHU-UHFFFAOYSA-N
23409
+ rxn:3:51060:16887:127944,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5cccc6ccsc56)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,LENKERRGQFQSHZ-UHFFFAOYSA-N
23410
+ rxn:3:51497:35117:66188,C=C(C)c1cn(CC2C(c3ccc(-c4cc(C(=O)NCC5OCCOC56CCC6)[nH]n4)cc3)C2(F)F)nn1,XBYLZSNTRBFYGR-UHFFFAOYSA-N
23411
+ rxn:3:51876:35117:69871,C=C(C)c1cn(CCC2CC2c2cscc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,DMOIIFXGUIAXKE-UHFFFAOYSA-N
23412
+ rxn:3:52483:35117:66755,C=C(C)c1cn(CCC2CC2c2cncc(C(=O)NCC(C)C3CCC(F)(F)CC3)c2)nn1,CUFXSCHRDDMGRY-UHFFFAOYSA-N
23413
+ rxn:3:52483:35117:69871,C=C(C)c1cn(CCC2CC2c2cncc(C(=O)NC(C)CC3CCC(F)(F)CC3)c2)nn1,CDRZZHPIAVIUOG-UHFFFAOYSA-N
23414
+ rxn:3:52483:8620:65938,CN(C)C1(c2cn(CCC3CC3c3cncc(C(=O)NCC4COCCS(=O)(=O)C4)c3)nn2)CCC(F)(F)CC1,CWKXCDRZNCWBKI-UHFFFAOYSA-N
23415
+ rxn:3:52488:27942:66627,CN(C)c1ccncc1-c1cn(CCC2CC2c2cccc(C(=O)NC3CC(F)(F)CCC3(C)C)n2)nn1,JQOYWMINUIROMB-UHFFFAOYSA-N
23416
+ rxn:3:52488:35117:66755,C=C(C)c1cn(CCC2CC2c2cccc(C(=O)NCC(C)C3CCC(F)(F)CC3)n2)nn1,VNVXOIJJLPBXQJ-UHFFFAOYSA-N
23417
+ rxn:3:52488:35117:69696,C=C(C)c1cn(CCC2CC2c2cccc(C(=O)NC(C)(C)C(F)(F)C3CCCC3)n2)nn1,MKJDBPBQMYJNQK-UHFFFAOYSA-N
23418
+ rxn:3:52489:27942:66627,CN(C)c1ccncc1-c1cn(CCC2CC2c2ccc(C(=O)NC3CC(F)(F)CCC3(C)C)cn2)nn1,HYLKZJPWMLIRAT-UHFFFAOYSA-N
23419
+ rxn:3:52490:27942:66627,CN(C)c1ccncc1-c1cn(CCC2CC2c2ncccc2C(=O)NC2CC(F)(F)CCC2(C)C)nn1,NTMLRUVVJXEFAJ-UHFFFAOYSA-N
23420
+ rxn:3:52491:35117:66755,C=C(C)c1cn(CCC2CC2c2ccnc(C(=O)NCC(C)C3CCC(F)(F)CC3)c2)nn1,ACPLSLKSGKLBON-UHFFFAOYSA-N
23421
+ rxn:3:53841:27942:69134,CN(C)c1ccncc1-c1cn(CCC2C(c3scnc3C(=O)NC3(C4CCC4)CC3)C2(F)F)nn1,JMKOUEHTZZKEKH-UHFFFAOYSA-N
23422
+ rxn:3:54195:2259:69182,CCN1CCC(c2cn(CCC3C(c4cccnc4C(=O)NCc4cscc4OC)C3(F)F)nn2)CC1,IPKOVSQCIOBPBH-UHFFFAOYSA-N
23423
+ rxn:3:54200:39139:69859,O=C(N[C@H]1CC[Se]C1)c1cc(C2C(CCn3cc(C(CN4CCCC4)N4CCCC4)nn3)C2(F)F)ccn1,ZJYWBQDQJFPCCQ-WBZHTJOCSA-N
23424
+ rxn:3:54202:35117:69782,C=C(C)c1cn(CCC2C(c3cnccc3C(=O)NCC3(COC)CCOCC3)C2(F)F)nn1,MYZVGADRPHLJBD-UHFFFAOYSA-N
23425
+ rxn:3:5463:65592:87731,COC(CNC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)c1ccco1,CMGHQSMPBMXQAV-UHFFFAOYSA-N
23426
+ rxn:3:55248:35117:69696,C=C(C)c1cn(CC2CC2c2cscc2C(=O)NC(C)(C)C(F)(F)C2CCCC2)nn1,QZHPCTLKMJMPMD-UHFFFAOYSA-N
23427
+ rxn:3:55594:35117:68267,C=C(C)c1cn(CC2CC2c2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)cc2)nn1,CNPJBKRMTVFSHR-UHFFFAOYSA-N
23428
+ rxn:3:55888:35117:69561,C=C(C)c1cn(CC2CC2c2cnccc2C(=O)NCC(OCC)C2CCC(F)(F)CC2)nn1,FEKXCLNRCZZLLS-UHFFFAOYSA-N
23429
+ rxn:3:56474:35117:65843,C=C(C)c1cn(CC2CC2c2cc(F)c(C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)c(F)c2)nn1,QNHOULYELYCYQQ-UHFFFAOYSA-N
23430
+ rxn:3:57297:35117:69871,C=C(C)c1cn(CCCc2cscc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,FMVVNSZNDHQCSU-UHFFFAOYSA-N
23431
+ rxn:3:57887:8620:65938,CN(C)C1(c2cn(CCCc3ccc(C(=O)NCC4COCCS(=O)(=O)C4)cn3)nn2)CCC(F)(F)CC1,FRLNHPJDJVNVDF-UHFFFAOYSA-N
23432
+ rxn:3:58665:8620:69859,CN(C)C1(c2cn(-c3cccc(CCCC(=O)N[C@H]4CC[Se]C4)c3)nn2)CCC(F)(F)CC1,GFNZAWQJUKSJAB-IBGZPJMESA-N
23433
+ rxn:3:60038:23175:124926,C[Si](C)(C)C#Cc1cccc(NC(=O)C2CCCC(n3cc(C4CCN(CC(F)(F)F)CC4)nn3)C2)c1,DDNWITSJNBQUEK-UHFFFAOYSA-N
23434
+ rxn:3:60038:8680:148343,C[Si](C)(C)C#Cc1ccc2cc(NC(=O)C3CCCC(n4cc(C5CC6(CCC(F)(F)CC6)C5)nn4)C3)ccc2c1,SQFFKTZZPYHIEX-UHFFFAOYSA-N
23435
+ rxn:3:60054:29454:140360,CO[Si](CNC(=O)C12CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)(C1)C2)(OC)OC,NHUPPTPKIYWSSV-UHFFFAOYSA-O
23436
+ rxn:3:60054:29454:76072,CCSCC(F)(F)CNC(=O)C12CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)(C1)C2,WQICSJGKLDKIEA-UHFFFAOYSA-O
23437
+ rxn:3:60637:8620:68326,CCCC(NC(=O)c1cc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccc1OC)c1cccs1,XFLDSBLYUHODGA-UHFFFAOYSA-N
23438
+ rxn:3:61928:35117:69561,C=C(C)c1cn([C@@H](C(=O)NCC(OCC)C2CCC(F)(F)CC2)C(C)C)nn1,GIMHMPBOIQVRBM-QRWMCTBCSA-N
23439
+ rxn:3:62466:11681:69561,CCOC(CNC(=O)C1CCC(n2cc(CN3CCCCC3c3cccnc3)nn2)C2CCC12)C1CCC(F)(F)CC1,HKDVABGWNYUSBK-UHFFFAOYSA-N
23440
+ rxn:3:62466:12040:84946,CC1CN(CCc2cn(C3CCC(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn2)CCS1,NYJQGIHSIZAELF-UHFFFAOYSA-N
23441
+ rxn:3:62466:15517:83860,CCCc1nn(C2CCSCC2)cc1-c1cn(C2CCC(C(=O)Nc3cccc(OS(=O)(=O)F)c3)C3CCC32)nn1,ROZFNIIMMSWXEC-UHFFFAOYSA-N
23442
+ rxn:3:62466:16887:129999,CCC(C)n1ncc(-c2cn(C3CCC(C(=O)Nc4ccccc4OS(=O)(=O)F)C4CCC43)nn2)c1C1CCCC1,ZSDIBWZNPYVLHL-UHFFFAOYSA-N
23443
+ rxn:3:62466:16887:92399,CCC(C)n1ncc(-c2cn(C3CCC(C(=O)NC4c5ccccc5CC4(F)F)C4CCC43)nn2)c1C1CCCC1,ANLOYZUADIFQLY-UHFFFAOYSA-N
23444
+ rxn:3:62466:16946:81597,CCC(C)n1ncc(-c2cn(C3CCC(C(=O)NC(F)(F)c4ccccc4)C4CCC43)nn2)c1CC1CCC1,HGYPLJJUMZEBQA-UHFFFAOYSA-N
23445
+ rxn:3:62466:16946:92399,CCC(C)n1ncc(-c2cn(C3CCC(C(=O)NC4c5ccccc5CC4(F)F)C4CCC43)nn2)c1CC1CCC1,SPMDDPZFWPUYIY-UHFFFAOYSA-N
23446
+ rxn:3:62466:17608:92399,CC(C)(C)CCn1nc(-c2cn(C3CCC(C(=O)NC4c5ccccc5CC4(F)F)C4CCC43)nn2)cc1C1CC1,SDHJDUVMLSCCSA-UHFFFAOYSA-N
23447
+ rxn:3:62466:17657:123984,CCCc1cc(-c2cn(C3CCC(C(=O)NC4(c5ccccc5)CC(F)(F)C4)C4CCC43)nn2)nn1C1CCCSC1,PLMYEUPZUCJDLM-UHFFFAOYSA-N
23448
+ rxn:3:62466:177:69561,CCOC(CNC(=O)C1CCC(n2cc(-c3cc4cccnc4c4ncccc34)nn2)C2CCC12)C1CCC(F)(F)CC1,YKFOZEXQVNFLEI-UHFFFAOYSA-N
23449
+ rxn:3:62466:18541:129999,CC(C)c1cn(C2CCSCC2)nc1-c1cn(C2CCC(C(=O)Nc3ccccc3OS(=O)(=O)F)C3CCC32)nn1,GETGGJVMISYAET-UHFFFAOYSA-N
23450
+ rxn:3:62466:18576:83860,CCCc1cn(C2CCCSC2)nc1-c1cn(C2CCC(C(=O)Nc3cccc(OS(=O)(=O)F)c3)C3CCC32)nn1,HWIGMJZPYFCRFD-UHFFFAOYSA-N
23451
+ rxn:3:62466:1858:69561,CCOC(CNC(=O)C1CCC(n2cc(-c3cnc4cccnc4c3)nn2)C2CCC12)C1CCC(F)(F)CC1,JDNUIAFRZSCRSL-UHFFFAOYSA-N
23452
+ rxn:3:62466:18675:129999,CC(C)c1nn(C2CCCCC2)cc1-c1cn(C2CCC(C(=O)Nc3ccccc3OS(=O)(=O)F)C3CCC32)nn1,SQVBAKRTURETIG-UHFFFAOYSA-N
23453
+ rxn:3:62466:24204:78046,CC(c1cn(C2CCC(C(=O)NCCOS(=O)(=O)c3cccs3)C3CCC32)nn1)N1CCC(F)(F)C1,NORDCCOVVQENCJ-UHFFFAOYSA-N
23454
+ rxn:3:62466:24206:78046,CC(c1cn(C2CCC(C(=O)NCCOS(=O)(=O)c3cccs3)C3CCC32)nn1)N1CCC(F)(F)CC1,JMSYSZBDGYORNG-UHFFFAOYSA-N
23455
+ rxn:3:62466:24207:78046,CC(c1cn(C2CCC(C(=O)NCCOS(=O)(=O)c3cccs3)C3CCC32)nn1)N1CCCC(F)(F)C1,FVFRKGJRLWOSMU-UHFFFAOYSA-N
23456
+ rxn:3:62466:29454:138849,CC(CC(F)(F)C1CC1)NC(=O)C1CCC(n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C2CCC12,JPZVNKYQCDRGEO-UHFFFAOYSA-O
23457
+ rxn:3:62466:4364:67830,CC(C)CCN(C)Cc1cn(C2CCC(C(=O)NC(C)CC(C)(F)F)C3CCC32)nn1,YZLYBVHDCFNCRD-UHFFFAOYSA-N
23458
+ rxn:3:62466:5180:68653,CCCC(Cc1cn(C2CCC(C(=O)NCC3C(c4ccc5c(c4)CC5)C3(F)F)C3CCC32)nn1)c1cccnc1,CHTRTGKLPJGWRK-UHFFFAOYSA-N
23459
+ rxn:3:62466:5986:69561,CCOC(CNC(=O)C1CCC(n2cc(-c3ccc(-c4ncccn4)cc3)nn2)C2CCC12)C1CCC(F)(F)CC1,STKCZRDCUWDIOR-UHFFFAOYSA-N
23460
+ rxn:3:62466:5987:69561,CCOC(CNC(=O)C1CCC(n2cc(-c3cccc(-c4ncccn4)c3)nn2)C2CCC12)C1CCC(F)(F)CC1,KXYKECHCCJMVNR-UHFFFAOYSA-N
23461
+ rxn:3:62466:6086:67374,CC(C)(NC(=O)C1CCC(n2cc(-c3cnc4c(ccc5cccnc54)c3)nn2)C2CCC12)C1CCC(F)(F)C1,KXQHTXWBYZZNAL-UHFFFAOYSA-N
23462
+ rxn:3:62466:6086:69561,CCOC(CNC(=O)C1CCC(n2cc(-c3cnc4c(ccc5cccnc54)c3)nn2)C2CCC12)C1CCC(F)(F)CC1,WQUQFKVPEPJNCP-UHFFFAOYSA-N
23463
+ rxn:3:62466:6413:68267,COCCC1(NC(=O)C2CCC(n3cc(-c4ccc(-c5nccs5)cc4)nn3)C3CCC23)CCC(F)(F)CC1,XZOLDQVVICPSIK-UHFFFAOYSA-N
23464
+ rxn:3:62466:6417:69561,CCOC(CNC(=O)C1CCC(n2cc(-c3ccc(-c4cncnc4)cc3)nn2)C2CCC12)C1CCC(F)(F)CC1,CXLDZFTZWPVEFT-UHFFFAOYSA-N
23465
+ rxn:3:62466:6419:68267,COCCC1(NC(=O)C2CCC(n3cc(-c4ccc(-c5ccncc5)s4)nn3)C3CCC23)CCC(F)(F)CC1,NVKUIZSVWXLKIT-UHFFFAOYSA-N
23466
+ rxn:3:62466:6432:68267,COCCC1(NC(=O)C2CCC(n3cc(-c4cc(-c5ccncc5)cs4)nn3)C3CCC23)CCC(F)(F)CC1,VCVDMXUFHCSFMS-UHFFFAOYSA-N
23467
+ rxn:3:62466:6661:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CCC(n2cc(Cn3nc(-c4ccncc4)c4c3CCC4)nn2)C2CCC12,ORZZOJRCZMBNHI-UHFFFAOYSA-N
23468
+ rxn:3:62466:6662:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CCC(n2cc(Cn3nc(-c4cccnc4)c4c3CCC4)nn2)C2CCC12,PEZONIGITQAIBD-UHFFFAOYSA-N
23469
+ rxn:3:62466:6663:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CCC(n2cc(Cn3nc(-c4ccccn4)c4c3CCC4)nn2)C2CCC12,RFHJKHBCWSSPLV-UHFFFAOYSA-N
23470
+ rxn:3:62466:6663:67374,CC(C)(NC(=O)C1CCC(n2cc(Cn3nc(-c4ccccn4)c4c3CCC4)nn2)C2CCC12)C1CCC(F)(F)C1,NNBNIQWFOOPGMH-UHFFFAOYSA-N
23471
+ rxn:3:62466:6873:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CCC(n2cc(Cn3nc(-c4ccncc4)cc3C3CC3)nn2)C2CCC12,MVYMYUDUQVLAKI-UHFFFAOYSA-N
23472
+ rxn:3:62466:6875:66755,CCc1cc(-c2ccncc2)nn1Cc1cn(C2CCC(C(=O)NCC(C)C3CCC(F)(F)CC3)C3CCC32)nn1,ZHDUHVBMVNKHNB-UHFFFAOYSA-N
23473
+ rxn:3:62466:6878:67374,CC(C)(NC(=O)C1CCC(n2cc(Cn3nc(-c4cccnc4)cc3C3CC3)nn2)C2CCC12)C1CCC(F)(F)C1,FEPANQSNHCYJEB-UHFFFAOYSA-N
23474
+ rxn:3:62466:7139:68267,COCCC1(NC(=O)C2CCC(n3cc(-c4cncc5c4cnn5-c4ccccc4)nn3)C3CCC23)CCC(F)(F)CC1,VMBKFBCVLDNJTD-UHFFFAOYSA-N
23475
+ rxn:3:62466:7139:69561,CCOC(CNC(=O)C1CCC(n2cc(-c3cncc4c3cnn4-c3ccccc3)nn2)C2CCC12)C1CCC(F)(F)CC1,HOEGDZBAUXDJQW-UHFFFAOYSA-N
23476
+ rxn:3:62466:9959:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CCC(n2cc(CSc3nc(-c4cccnc4)cs3)nn2)C2CCC12,FHBRPJNTQOHZLV-UHFFFAOYSA-N
23477
+ rxn:3:62466:9959:67374,CC(C)(NC(=O)C1CCC(n2cc(CSc3nc(-c4cccnc4)cs3)nn2)C2CCC12)C1CCC(F)(F)C1,PIPJTLYEDFWONL-UHFFFAOYSA-N
23478
+ rxn:3:62466:9981:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CCC(n2cc(CSc3nc(-c4ccccn4)cs3)nn2)C2CCC12,VIJUNEGJJIVHGU-UHFFFAOYSA-N
23479
+ rxn:3:62466:9981:68267,COCCC1(NC(=O)C2CCC(n3cc(CSc4nc(-c5ccccn5)cs4)nn3)C3CCC23)CCC(F)(F)CC1,DDLOTFYNZRZKKN-UHFFFAOYSA-N
23480
+ rxn:3:62669:5274:100500,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NC1CC2CC(F)(F)C2C1,ZXSWCWAFTYXTPJ-UHFFFAOYSA-N
23481
+ rxn:3:62669:5274:120779,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NC1CC2C(C1)C2(F)F,VUQBRYUNYAZEGB-UHFFFAOYSA-N
23482
+ rxn:3:62669:5274:129417,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NC1C2CCCC(F)(F)C21,ZUPBXLLVGSHLMV-UHFFFAOYSA-N
23483
+ rxn:3:62669:5274:84513,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NC1C2CC(F)(F)CC21,XCZRKFIBYSRKCB-UHFFFAOYSA-N
23484
+ rxn:3:62669:5274:96721,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NC(C)C1CC(F)(F)C1,DELONRJZKANNHF-UHFFFAOYSA-N
23485
+ rxn:3:62779:35117:67005,C=C(C)c1cn(CC2CC(=O)N(C(C(=O)N[C@H](CCC)C3CCCC3)c3cccc(F)c3F)C2)nn1,UVHMVLYOYXRHTC-LEVHZFOFSA-N
23486
+ rxn:3:62779:35117:68589,C=C(C)c1cn(CC2CC(=O)N(C(C(=O)NCC3CCCSCC3)c3cccc(F)c3F)C2)nn1,QKCWUCACMMGTBJ-UHFFFAOYSA-N
23487
+ rxn:3:62779:6514:71821,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NC3CCCO3)c3cccc(F)c3F)C2)nn1,ILWZIQAGFURKJG-UHFFFAOYSA-N
23488
+ rxn:3:62782:23727:106025,O=C(NC(c1cccs1)c1cccs1)C(C1CCCC1)N1CC(Cn2cc(C3(F)CSC3)nn2)CC1=O,RSGFKYSGNFJCSR-UHFFFAOYSA-N
23489
+ rxn:3:62784:35117:124541,C=C(C)c1cn(CC2CC(=O)N(C(C(=O)NCC(F)(F)c3ccsc3)C3CCCCC3)C2)nn1,OMZMBZBDTCUMBT-UHFFFAOYSA-N
23490
+ rxn:3:62784:35117:131266,C=C(C)c1cn(CC2CC(=O)N(C(C(=O)NCC(F)(F)c3ccc4c(c3)OCO4)C3CCCCC3)C2)nn1,HBBFMXSIWOLUAU-UHFFFAOYSA-N
23491
+ rxn:3:62829:28707:106333,O=C(Nc1csc2ccccc2c1=O)[C@H](C1CCCCC1)N1CC(Cn2cc(-c3cccnc3N3CC(F)(F)C3)nn2)CC1=O,MNVAEXHTTQRRFU-GPIXMLASSA-N
23492
+ rxn:3:63233:35117:67960,C=C(C)c1cn(CC2CC(=O)N(c3ccc(C(=O)NC4CCOCC4(F)F)cc3OC)C2)nn1,HVWKLIGPGXHRQG-UHFFFAOYSA-N
23493
+ rxn:3:64921:35117:69561,C=C(C)c1cn(CC2CC(=O)N(c3cnccc3C(=O)NCC(OCC)C3CCC(F)(F)CC3)C2)nn1,TXRLLCUFGXKUFL-UHFFFAOYSA-N
23494
+ rxn:3:65445:39498:103117,CCOc1cccc(ONC(=O)c2csc(N3CC(Cn4cc(C5CCCC(C(F)(F)F)C5)nn4)CC3=O)n2)c1,PCZBYSIFNUNVLA-UHFFFAOYSA-N
23495
+ rxn:3:65592:8620:105032,CN(C)C1(c2cn(CC3CC(=O)N(c4nnc(CC(=O)NC5COC5c5ccccc5)[nH]4)C3)nn2)CCC(F)(F)CC1,LQRCUCUXVAXDFI-UHFFFAOYSA-N