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urdof7 commited on
Commit
7c4c907
·
verified ·
1 Parent(s): 5030755

Added 291 molecules from epoch 17431 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +291 -0
O15379_molecules.csv CHANGED
@@ -28462,3 +28462,294 @@ rxn:2:99008:126600,Cc1ccc(C(C)NC(CN(C)C)C2CCCCC2)c(OS(=O)(=O)F)c1,YNMLSXAYGJOWOH
28462
  rxn:2:99424:126600,Cc1ccc(C(C)NC2CC(C)CN(C3CCC3C)C2)c(OS(=O)(=O)F)c1,IYWQWVBARYUKSD-UHFFFAOYSA-N
28463
  rxn:2:99672:126600,Cc1ccc(C(C)NC2CCN(Cc3cc(C4CC4)nn3C)CC2)c(OS(=O)(=O)F)c1,LSYUPTAIXKTWLC-UHFFFAOYSA-N
28464
  rxn:2:99692:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1cc2c(cc1N1CCOCC1)OC(C)(C)C2,PRQVOBLSCYKUKM-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
28462
  rxn:2:99424:126600,Cc1ccc(C(C)NC2CC(C)CN(C3CCC3C)C2)c(OS(=O)(=O)F)c1,IYWQWVBARYUKSD-UHFFFAOYSA-N
28463
  rxn:2:99672:126600,Cc1ccc(C(C)NC2CCN(Cc3cc(C4CC4)nn3C)CC2)c(OS(=O)(=O)F)c1,LSYUPTAIXKTWLC-UHFFFAOYSA-N
28464
  rxn:2:99692:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1cc2c(cc1N1CCOCC1)OC(C)(C)C2,PRQVOBLSCYKUKM-UHFFFAOYSA-N
28465
+ rxn:1:10575:62271,O=S(Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)C(F)F,BVZJQJHENZGTJG-UHFFFAOYSA-N
28466
+ rxn:1:10965:62271,CCN(Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)S(=O)(=O)c1ccccc1,VSKDSBVZJAAALK-UHFFFAOYSA-N
28467
+ rxn:1:11000:62271,CCN(Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)S(=O)(=O)c1ccc(Br)cc1,BJFOWJQIYLVYDH-UHFFFAOYSA-N
28468
+ rxn:1:11052:60331,CC(C)(C1c2ccccc2OCC2=CNNN21)n1cc(COc2nonc2C(=O)N2CC(O)C2)nn1,QVUJURPOLSEDEV-UHFFFAOYSA-N
28469
+ rxn:1:11153:62271,CCN(Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)S(=O)(=O)c1ccc(Cl)cc1,OPSPQAHHJUMEQN-UHFFFAOYSA-N
28470
+ rxn:1:11177:62271,CCN(Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)S(=O)(=O)c1cccc(Cl)c1,INNKFBTYDGOXTG-UHFFFAOYSA-N
28471
+ rxn:1:11204:44823,CC1CCN(S(=O)(=O)c2ccc(OCc3cn(CC4(O)CN5CCC4CC5)nn3)cc2)CC1,KORQCLUYCFAZMH-UHFFFAOYSA-N
28472
+ rxn:1:11303:62052,N=c1c2nc(-n3cc(CN(c4cccc(Br)c4)S(=O)(=O)c4ccccc4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,GRAKKQTWGRLUSE-UHFFFAOYSA-N
28473
+ rxn:1:11309:62052,N=c1c2nc(-n3cc(CN(c4ccc(Br)cc4)S(=O)(=O)c4ccccc4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,HNTRIKINJIADRO-UHFFFAOYSA-N
28474
+ rxn:1:11390:62052,N=c1c2nc(-n3cc(CN(c4ccccc4)S(=O)(=O)c4ccc(F)cc4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,XGBQLFZIQOBEQG-UHFFFAOYSA-N
28475
+ rxn:1:11490:62052,N=c1c2nc(-n3cc(CN(c4ccccc4F)S(=O)(=O)c4cccs4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,UONCZBOEQHYGEN-UHFFFAOYSA-N
28476
+ rxn:1:11492:62052,N=c1c2nc(-n3cc(CN(c4cccc5cccnc45)S(=O)(=O)c4cccs4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,YQQYRXGEROYYRZ-UHFFFAOYSA-N
28477
+ rxn:1:11502:61714,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4ccccc4)S(=O)(=O)c4cccs4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,MVRXNZFNEUCKIX-RVVMJOECSA-N
28478
+ rxn:1:11508:62052,N=c1c2nc(-n3cc(CN(c4ccc(Cl)cn4)S(=O)(=O)c4cccs4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,FHAMYBPRVCBJLG-UHFFFAOYSA-N
28479
+ rxn:1:11514:62052,N=c1c2nc(-n3cc(CN(c4ccc(I)cc4F)S(=O)(=O)c4cccs4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,WBBTYYBVYYHWTK-UHFFFAOYSA-N
28480
+ rxn:1:11525:62052,N=c1c2nc(-n3cc(CN(c4cccc(Br)c4)S(=O)(=O)c4cccc(Cl)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,HXAMBSIYNSFJJP-UHFFFAOYSA-N
28481
+ rxn:1:11558:62052,N=c1c2nc(-n3cc(CN(c4cccc(Br)c4)S(=O)(=O)c4ccccc4Cl)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,SPCKMMWFXZUUOG-UHFFFAOYSA-N
28482
+ rxn:1:11597:55992,CCOC(=O)[C@H]1C[C@](F)(Cn2cc(CSc3nc4cc(C(=O)N5CC(O)C5)ccc4[nH]3)nn2)C1,QRHASGZIUZUQFB-XLOAEROZSA-N
28483
+ rxn:1:11601:61525,COC(=O)/C(=C/c1ccc(OC)c(F)c1)n1cc(CSc2nc3cc(C(=O)N4CCCCCC4)ccc3[nH]2)nn1,LBEGIEKHPCNIFW-OYKKKHCWSA-N
28484
+ rxn:1:11602:61525,COC(=O)/C(=C/c1ccc(OC)c(F)c1)n1cc(CSc2nc3cc(C(=O)N4CCC(C)CC4)ccc3[nH]2)nn1,YHUIZEKICNUMIA-CFRMEGHHSA-N
28485
+ rxn:1:12278:64277,O=C1CC(Cn2cc(-c3cc(Br)cc(OS(=O)(=O)F)c3)nn2)CN1[C@H]1CC[C@H](CO)CC1,WTKQQFWKRQJJQE-WPNLLHSBSA-N
28486
+ rxn:1:1374:43447,CC(C)(C)OC(=O)N1CCC1c1cn(CC#Cc2ccc(N3CCNCC3)cc2)nn1,WOSOEXYCAWRTTI-UHFFFAOYSA-N
28487
+ rxn:1:1487:41279,N#CC1(c2ccc(C=CCn3cc(C4CCCN(S(=O)(=O)C5CC5)C4)nn3)cc2)CC1,CZEYDALZWAKMCW-UHFFFAOYSA-N
28488
+ rxn:1:1488:41279,N#CC1(c2ccc(C=CCn3cc(C4CCN(S(=O)(=O)C5CC5)CC4)nn3)cc2)CC1,YJWRSUNWRGGAHT-UHFFFAOYSA-N
28489
+ rxn:1:16102:49466,N#Cc1cn(-c2ccc(-c3cn(C4CCN(S(=O)(=O)C5CCCCC5)CC4)nn3)cc2)nc1CC1CCC1,WYZNFRPFQYUMLZ-UHFFFAOYSA-N
28490
+ rxn:1:16681:49466,N#Cc1cnn(-c2ccc(-c3cn(C4CCN(S(=O)(=O)C5CCCCC5)CC4)nn3)cc2)c1CC1CCC1,XHSVVSPTTYSJBF-UHFFFAOYSA-N
28491
+ rxn:1:16681:49479,N#Cc1cnn(-c2ccc(-c3cn(C4CCN(S(=O)(=O)N5CCCC5)CC4)nn3)cc2)c1CC1CCC1,JVUYZYYWOZLNOX-UHFFFAOYSA-N
28492
+ rxn:1:16741:49479,Cc1ccc(-n2ncc(-c3cn(C4CCN(S(=O)(=O)N5CCCC5)CC4)nn3)c2C2CCCCC2)c(C)c1,GFURZIMLSVRUAX-UHFFFAOYSA-N
28493
+ rxn:1:16741:59779,Cc1ccc(-n2ncc(-c3cn(C4CCN(S(=O)(=O)N5CCCCCC5)CC4)nn3)c2C2CCCCC2)c(C)c1,RHCBQCNOQDDEOI-UHFFFAOYSA-N
28494
+ rxn:1:16741:59780,Cc1ccc(-n2ncc(-c3cn(C4CCCN(S(=O)(=O)N5CCCCCC5)C4)nn3)c2C2CCCCC2)c(C)c1,JGLDXTHRDWBCER-UHFFFAOYSA-N
28495
+ rxn:1:17235:59740,N#Cc1cc(C2CCCCC2)n(-c2ccc(-c3cn(C4CCCN(S(=O)(=O)C5CC5)C4)nn3)cc2)n1,CBLZEEAABXFRSA-UHFFFAOYSA-N
28496
+ rxn:1:17334:46780,COc1ccc(-n2nc(-c3cn(-c4cccc(C=C(CO)B5OC(C)(C)C(C)(C)O5)c4)nn3)cc2C2CCC2)cc1O,FIONIMNQCAPWIM-UHFFFAOYSA-N
28497
+ rxn:1:17415:59643,COc1ccc(C(=O)N2CCC(n3cc(CSc4nnc(N5CCN(c6ccc(F)cc6)CC5)s4)nn3)CC2)cc1OC,MMZIIOPWHGFDEO-UHFFFAOYSA-N
28498
+ rxn:1:1815:62167,CN1C[C@](C)(O)[C@@](O)(c2cn(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)nn2)C[C@H]1c1ccccc1,OQHIJOYZFHBHRP-HOMYEVMFSA-N
28499
+ rxn:1:20913:60895,CCC(c1cc(F)ccc1C)n1nc(C2CCC2)cc1-c1cn(CC(=O)N2CC(OC)C(OC)C2)nn1,KJCQDWHTAOPQBU-UHFFFAOYSA-N
28500
+ rxn:1:21993:61949,CCC(c1ccc(F)c(F)c1)n1nc(C2CCCC2)cc1-c1cn(-c2ccc(C(=O)N3CCCC(CO)C3)cc2)nn1,XHNMBERDEVQAHA-UHFFFAOYSA-N
28501
+ rxn:1:22585:54803,COC(=O)c1cnn(-c2ccc(-c3cn(CCC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)cc2OC)c1Cl,QHMYHRNEWRURRV-UHFFFAOYSA-N
28502
+ rxn:1:22604:54802,COC(=O)c1cnn(-c2ccc(-c3cn(CCC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)cc2OC)c1Br,CIHVGTWHIMZCOQ-UHFFFAOYSA-N
28503
+ rxn:1:22622:54803,COC(=O)c1cnn(-c2ccc(-c3cn(CCC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)cc2OC)c1I,PDBXSAKXHGFNCA-UHFFFAOYSA-N
28504
+ rxn:1:22918:59887,CC(C)(C)OC(=O)N1CCC(=Cn2cc(-c3cncc(-n4nc(C5CNC5)c(Cl)c4Br)c3)nn2)CC1,KUSLHTLFWAFRQH-UHFFFAOYSA-N
28505
+ rxn:1:22926:59833,O=S(=O)(NC12CC3CC(CC(C3)C1)C2)n1cc(-c2cncc(-n3nc(C4CNC4)c(Cl)c3O)c2)nn1,WMPALCRNFYKBFV-UHFFFAOYSA-N
28506
+ rxn:1:23188:58993,CC(C)(C)C1CCN(CCn2cc(CC3(C#N)CC(F)(F)C3)nn2)CC1,SVYYCEXWEHGESK-UHFFFAOYSA-N
28507
+ rxn:1:23655:54860,COC(=O)c1cc(-c2cn(CCC3C(c4ccc(N5CCN(C)CC5)cc4)C3(F)F)nn2)cc(C(=O)OC)n1,PDTMKBQBEVMATG-UHFFFAOYSA-N
28508
+ rxn:1:2493:62297,O=c1ccn(C2CC(n3cc(CNCC(O)CF)nn3)C(COP(=O)(O)O)O2)c(=O)[nH]1,PAUYXFSFVARETQ-UHFFFAOYSA-N
28509
+ rxn:1:25217:48058,COC(=O)c1cc(Cl)cc(N2CC(c3cn(CC(O)C(O)c4ccc(N5CCNCC5)cc4)nn3)CC2=O)c1,PJMDQAIQKSULQF-UHFFFAOYSA-N
28510
+ rxn:1:29555:59013,CC12CCC3C4CCCC=C4CCC3C1CCC2(O)c1cn(S(=O)(=O)c2ccccc2F)nn1,RKCBRKQAVGIDPN-UHFFFAOYSA-N
28511
+ rxn:1:29555:59811,CC12CCC3C4CCCC=C4CCC3C1CCC2(O)c1cn(C2Cc3ccccc3C2)nn1,FKNRGSDOUZRINM-UHFFFAOYSA-N
28512
+ rxn:1:29767:59970,CC(C)(C)OC(=O)N1CCC(N2CCC(c3cn(-c4cccc5c(Br)cccc45)nn3)CC2)CC1,QNHVRARLKGEZFT-UHFFFAOYSA-N
28513
+ rxn:1:30006:62162,O=C1NCCCN(Cc2ccncc2F)CCOc2ccccc2[C@H]2C[C@@H]1CN(C(=O)c1cn(CC[C@H](O)C(=O)O)nn1)C2,AQEDJXVGSWWNBT-VRUMLPLGSA-N
28514
+ rxn:1:30705:43493,CCCC(=O)N1CCCn2cc(cn2)C(=O)N(C)CC2(CCC1)CCCN(C(=O)c1cn(CC3CC(F)(F)C3)nn1)C2,RSAXABFUNKCSQS-UHFFFAOYSA-N
28515
+ rxn:1:31303:43398,CC(C)(C)OC(=O)N1CCN(C2CC2)C(c2cn(CC#Cc3cc4cccnc4cc3F)nn2)C1,MLLSVJDPTBOXBG-UHFFFAOYSA-N
28516
+ rxn:1:31303:43711,CC(C)(C)OC(=O)N1CCN(C2CC2)C(c2cn(CC#Cc3n[nH]c4cc(Br)ccc34)nn2)C1,JQHPQSJZNHMAJX-UHFFFAOYSA-N
28517
+ rxn:1:31890:52588,CC(C)(C)OC(=O)N1CCC(CF)(c2cn(CCC3CC3c3cnc4nc[nH]c4c3)nn2)CC1,KCNODPOJXDVZII-UHFFFAOYSA-N
28518
+ rxn:1:31890:59367,CC(C)(C)OC(=O)N1CCC(CF)(c2cn(CCCCc3ccc4[nH]c(=O)[nH]c4c3)nn2)CC1,RTGMHEZTFGUSBY-UHFFFAOYSA-N
28519
+ rxn:1:31890:61336,CC(C)(C)OC(=O)N1CCC(CF)(c2cn(C3CN(Cc4ccncc4)C3)nn2)CC1,ALLKUNHIZYMYBW-UHFFFAOYSA-N
28520
+ rxn:1:36080:49479,Cc1cc2c(c(-c3ccc(-c4cn(C5CCN(S(=O)(=O)N6CCCC6)CC5)nn4)cc3)c1)OCCC2=O,FPOPGPNFTGDRHU-UHFFFAOYSA-N
28521
+ rxn:1:37439:59779,CC(=O)c1ccc(-c2ccccc2-c2cn(C3CCN(S(=O)(=O)N4CCCCCC4)CC3)nn2)c2c1OCO2,BXRMZJRUNMGIGV-UHFFFAOYSA-N
28522
+ rxn:1:3897:43446,CC(C)(C)OC(=O)N1CC(c2cn(CC#Cc3cccc(N4CCNCC4)c3)nn2)C2(CC2)C1,COKQXNORFFQMMD-UHFFFAOYSA-N
28523
+ rxn:1:40366:29914,C=CCCn1cc(C(=O)N2CCC3(CCCN(Cc4ccncc4F)CCn4cc(cn4)C(=O)N(C)C3)CC2)nn1,CKZNNCPARGFFHV-UHFFFAOYSA-N
28524
+ rxn:1:40608:29914,COCC(COC)n1cc(C(=O)N2CCC3(CCCN(Cc4ccncc4F)CCn4cc(cn4)C(=O)N(C)C3)CC2)nn1,YMFIHLZEKKPVQF-UHFFFAOYSA-N
28525
+ rxn:1:40793:30410,CC(C)C(=O)N1CCCC2(CCN(C(=O)c3cn(CCC(F)(F)Cl)nn3)CC2)CN(C)C(=O)c2cnn(c2)CC1,FEZVFSCBHZTRRP-UHFFFAOYSA-N
28526
+ rxn:1:40793:30535,CC(C)C(=O)N1CCCCn2cc(cn2)C(=O)N(C)CC2(CCC1)CN(C(=O)c1cn(CCC(F)(F)Cl)nn1)CCO2,LHBAPIFCIXTMAZ-UHFFFAOYSA-N
28527
+ rxn:1:42752:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CC#Cc2cnc3c(c2)CCN3)nn1,XLVKZBAMCUYXRH-UHFFFAOYSA-N
28528
+ rxn:1:43378:31783,CC(C)(C)OC(=O)N1CCC(N2CC(c3cn(CC#Cc4ccc5ncc(Cl)nc5c4)nn3)C2)CC1,JAQFJWNFINBADN-UHFFFAOYSA-N
28529
+ rxn:1:43389:9534,O=C(OCc1cn(CC#Cc2cnn([C@@H]3CCCCO3)c2)nn1)N1CCC(c2nc3cc(F)ccc3[nH]2)CC1,DEIZTWZKQCEXCY-VWLOTQADSA-N
28530
+ rxn:1:43446:2847,CCOC(=O)N1CCC(c2cn(CC#Cc3cccc(N4CCNCC4)c3)nn2)CC1,CDXLRFIOEIKJKQ-UHFFFAOYSA-N
28531
+ rxn:1:43446:36972,CC(C)(C)OC(=O)N1CC=C(c2ccccc2-c2cn(CC#Cc3cccc(N4CCNCC4)c3)nn2)CC1,YHFJHYDDFNACPZ-UHFFFAOYSA-N
28532
+ rxn:1:43447:31369,CC(C)(C)OC(=O)N1CCC(=Cc2cn(CC#Cc3ccc(N4CCNCC4)cc3)nn2)CC1,QDKKLRZANXYLBT-UHFFFAOYSA-N
28533
+ rxn:1:43447:3668,CC(C)(C)OC(=O)N1CCNCC1c1cn(CC#Cc2ccc(N3CCNCC3)cc2)nn1,SXCWMLGICLRERK-UHFFFAOYSA-N
28534
+ rxn:1:43447:38519,CC(C)(C)OC(=O)N1CCC(c2cn(CC#Cc3ccc(N4CCNCC4)cc3)nn2)CC1,DBCMMQQVGBOBDR-UHFFFAOYSA-N
28535
+ rxn:1:43447:3897,CC(C)(C)OC(=O)N1CC(c2cn(CC#Cc3ccc(N4CCNCC4)cc3)nn2)C2(CC2)C1,NGTPZBBSTAHSOJ-UHFFFAOYSA-N
28536
+ rxn:1:43447:39118,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cn(CC#Cc2ccc(N3CCNCC3)cc2)nn1,MDSCRUHIZUVKRO-JOCHJYFZSA-N
28537
+ rxn:1:43711:31303,CC(C)(C)OC(=O)N1CCN(C2CC2)C(c2cn(CC#Cc3n[nH]c4cc(Br)ccc34)nn2)C1,JQHPQSJZNHMAJX-UHFFFAOYSA-N
28538
+ rxn:1:43739:31783,CC(C)(C)OC(=O)N1CCC(N2CC(c3cn(CC#Cc4ccnc5cc(Cl)ccc45)nn3)C2)CC1,RYZBLGAHEPADEL-UHFFFAOYSA-N
28539
+ rxn:1:4411:45281,O=C(C1CCCN1CCc1cn(CCC#Cc2c[nH]c3nccc(Cl)c23)nn1)N1CCNCC1,FNWHOOMYTINHPX-UHFFFAOYSA-N
28540
+ rxn:1:4411:45282,O=C(C1CCCN1CCc1cn(CCC#Cc2c[nH]c3ncc(Br)cc23)nn1)N1CCNCC1,YMJJARQTUGBVMX-UHFFFAOYSA-N
28541
+ rxn:1:44798:29060,CC1(C)OB(C(F)=CC2(c3cn(CCC#Cc4ccc(O)c([N+](=O)[O-])n4)nn3)CC2)OC1(C)C,PFWYHNISVHEBED-UHFFFAOYSA-N
28542
+ rxn:1:45050:4791,O=C(C1CCCCN1Cc1cn(CCC#Cc2ccc3nc(Cl)ccc3c2)nn1)N1CCNCC1,CBCKMICPWPXAQJ-UHFFFAOYSA-N
28543
+ rxn:1:45099:25174,COC(=O)c1ccc(OC)c(N2CC(c3cn(CCC#Cc4cccc(N5CCNCC5)c4)nn3)CC2=O)c1,ZVDWBHXIVUCBMD-UHFFFAOYSA-N
28544
+ rxn:1:45099:25213,COC(=O)c1cnc(N2CC(c3cn(CCC#Cc4cccc(N5CCNCC5)c4)nn3)CC2=O)c(Br)c1,BDQLABAYYIHHFX-UHFFFAOYSA-N
28545
+ rxn:1:45100:33378,COC(=O)C1CCN(C(=O)c2ccc(-c3cn(CCC#Cc4ccc(N5CCNCC5)cc4)nn3)cc2Cl)C1,QZBYQNPVIFWGBU-UHFFFAOYSA-N
28546
+ rxn:1:45100:34113,COC(=O)[C@H]1CCCN1C(=O)c1ccc(-c2cn(CCC#Cc3ccc(N4CCNCC4)cc3)nn2)cc1Cl,IBJHCCHFPMFZRT-HHHXNRCGSA-N
28547
+ rxn:1:45129:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC#Cc5n[nH]c6c([N+](=O)[O-])cccc56)nn4)ncn3)CC2)OC1(C)C,PXGJEXBIRCMCJX-UHFFFAOYSA-N
28548
+ rxn:1:45302:4791,O=C(C1CCCCN1Cc1cn(CCC#Cc2ccc3ncnc(Cl)c3c2)nn1)N1CCNCC1,AXBGOPIBRMQWSE-UHFFFAOYSA-N
28549
+ rxn:1:45812:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CCC=Cc4cc(F)c(Cl)c(F)c4)nn3)nc2)CC1,KVTAIDULQJUFQC-MXVIHJGJSA-N
28550
+ rxn:1:46741:8605,C=CC1(c2cn(CCC=Cc3c[nH]c4ncc(Br)cc34)nn2)COCCN1C(=O)OC(C)(C)C,AIWITBSHIDJPLQ-UHFFFAOYSA-N
28551
+ rxn:1:46780:18458,COc1cccc(-n2cc(C3CCC3)c(-c3cn(-c4cccc(C=C(CO)B5OC(C)(C)C(C)(C)O5)c4)nn3)n2)c1O,DQWZVZWTKNRJOZ-UHFFFAOYSA-N
28552
+ rxn:1:49465:35310,Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4cc(NC(=O)C5CCCCCC5)ccc4C)nn3)CC2)s1,PWZWHBAVRBBHAM-UHFFFAOYSA-N
28553
+ rxn:1:49466:16974,CCS(=O)(=O)c1ccc(-n2ncc(-c3cn(C4CCN(S(=O)(=O)C5CCCCC5)CC4)nn3)c2C2CCCCC2)cc1,MKGSTRGJGAXROO-UHFFFAOYSA-N
28554
+ rxn:1:49472:34946,Cc1ccc(NC(=O)CC2CCCCC2)cc1-c1cn(C2CCN(S(=O)(=O)c3ccc(F)cc3C)CC2)nn1,JVNKQKNBPQLXLV-UHFFFAOYSA-N
28555
+ rxn:1:50096:29914,CCOCC(OC)n1cc(C(=O)N2CCC3(CCCN(Cc4ccncc4F)CCn4cc(cn4)C(=O)N(C)C3)CC2)nn1,NMINIIRZIBNHDU-UHFFFAOYSA-N
28556
+ rxn:1:50318:29386,CCN1CCN(C(=O)c2ccccc2-c2cn(CC3C(c4c[nH]nc4C(=O)OC)C3(F)F)nn2)CC1,SFZIJTJAWBSBRS-UHFFFAOYSA-N
28557
+ rxn:1:50318:35381,CC[C@H]1COCCN1C(=O)c1ccc(-c2cn(CC3C(c4c[nH]nc4C(=O)OC)C3(F)F)nn2)cc1Cl,XICYTFSPWQFZJR-JTOQLSFASA-N
28558
+ rxn:1:50318:3745,CCC1(CC)CCN(CCc2cn(CC3C(c4c[nH]nc4C(=O)OC)C3(F)F)nn2)C1,DSMGMKBTXAFTHL-UHFFFAOYSA-N
28559
+ rxn:1:50327:33976,CCN1CCC(C(=O)Nc2ccc(-c3cn(CC4C(c5cnc(Cl)nc5OC)C4(F)F)nn3)nc2)CC1,XKGXXBPUSKADBX-UHFFFAOYSA-N
28560
+ rxn:1:50433:25220,COC(=O)c1ccnc(N2CC(c3cn(CC4C(c5c[nH]c(C(=O)OC)c5)C4(F)F)nn3)CC2=O)c1,BLLNQBJYPPYDAR-UHFFFAOYSA-N
28561
+ rxn:1:50687:33976,CCN1CCC(C(=O)Nc2ccc(-c3cn(CC4C(c5c(OC)cccc5OC)C4(F)F)nn3)nc2)CC1,LAKULLRFVGKTCB-UHFFFAOYSA-N
28562
+ rxn:1:50696:25238,COC(=O)c1n[nH]c(N2CC(c3cn(CC4C(c5ccc(OC)c(OC)c5)C4(F)F)nn3)CC2=O)n1,WDUZXKOQBQNDCN-UHFFFAOYSA-N
28563
+ rxn:1:50712:8213,COCc1nnc(C2CCN(C(=O)c3cn(CC4C(c5ccccc5C(=O)OC)C4(F)F)nn3)CC2)o1,KQTVKCLCCSALCQ-UHFFFAOYSA-N
28564
+ rxn:1:50770:5252,CCN1CCCC(C(C)Nc2cccc(-c3cn(CC4C(c5ccc(C(=O)O)c(O)c5)C4(F)F)nn3)c2)C1,PGORFFHSBIDXMJ-UHFFFAOYSA-N
28565
+ rxn:1:50872:3704,CCC1(CC)CN(Cc2cn(CC3C(c4cccnc4C(=O)OC)C3(F)F)nn2)CCS1,WZRUHZZITWFHRX-UHFFFAOYSA-N
28566
+ rxn:1:50872:4196,CCCN1CCC(NCc2cn(CC3C(c4cccnc4C(=O)OC)C3(F)F)nn2)CC1,WIHVMOGCSUSVTK-UHFFFAOYSA-N
28567
+ rxn:1:50890:3704,CCC1(CC)CN(Cc2cn(CC3C(c4cnccc4C(=O)OC)C3(F)F)nn2)CCS1,LAQPJXFVRQHKAZ-UHFFFAOYSA-N
28568
+ rxn:1:50890:39585,CCN1CCC(NCc2cn(CC3C(c4cnccc4C(=O)OC)C3(F)F)nn2)CC1,BEZJTZCUUSWZHL-UHFFFAOYSA-N
28569
+ rxn:1:50890:39626,CCC1(C)CCN(Cc2cn(CC3C(c4cnccc4C(=O)OC)C3(F)F)nn2)CC1,FRLQXIXFTIVUJE-UHFFFAOYSA-N
28570
+ rxn:1:50890:4196,CCCN1CCC(NCc2cn(CC3C(c4cnccc4C(=O)OC)C3(F)F)nn2)CC1,KKXGTWQWXPJWBS-UHFFFAOYSA-N
28571
+ rxn:1:50999:33655,CCN1CCC(C(=O)Nc2cncc(-c3cn(CC4C(c5cc(F)cc(C(=O)OC)c5)C4(F)F)nn3)c2)CC1,QTKDYIIERUQTRN-UHFFFAOYSA-N
28572
+ rxn:1:51240:26067,O=C1CC(c2cn(CC3C(c4ccccc4N4CCCC4)C3(F)F)nn2)CN1CCOS(=O)(=O)O,KXZOPJQDXVAZNQ-UHFFFAOYSA-N
28573
+ rxn:1:51244:26067,O=C1CC(c2cn(CC3C(c4cccc(N5CCCC5)c4)C3(F)F)nn2)CN1CCOS(=O)(=O)O,GJGYRSVGISGBJS-UHFFFAOYSA-N
28574
+ rxn:1:51305:12681,CC(=O)N1CCC(OC(=O)c2ccc(-c3cn(CC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)cc2)CC1,WVPHNALITMWZHY-UHFFFAOYSA-N
28575
+ rxn:1:51305:25174,COC(=O)c1ccc(OC)c(N2CC(c3cn(CC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)CC2=O)c1,UJVLHDNYXSWSMK-UHFFFAOYSA-N
28576
+ rxn:1:51305:31863,O=C(O)c1cc(OCc2cn(CC3C(c4cccc(N5CCNCC5)c4)C3(F)F)nn2)cc(C(=O)O)c1,RXMOIYQOOKANEB-UHFFFAOYSA-N
28577
+ rxn:1:51305:33378,COC(=O)C1CCN(C(=O)c2ccc(-c3cn(CC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)cc2Cl)C1,INJQLAGGGDFTOA-UHFFFAOYSA-N
28578
+ rxn:1:51306:13728,COC(=O)C1CCCN1C(=O)c1ccc(-c2cn(CC3C(c4ccc(N5CCNCC5)cc4)C3(F)F)nn2)cc1,SRSJYFYCJXYQJB-UHFFFAOYSA-N
28579
+ rxn:1:51306:25173,COC(=O)c1ccc(O)c(N2CC(c3cn(CC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)CC2=O)c1,BCFUBPUIHOLUQA-UHFFFAOYSA-N
28580
+ rxn:1:51306:33378,COC(=O)C1CCN(C(=O)c2ccc(-c3cn(CC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)cc2Cl)C1,NCXCHPMMKPTQLC-UHFFFAOYSA-N
28581
+ rxn:1:51334:23655,COC(=O)c1cc(-c2cn(CC3C(c4cccc(N5CCOCC5)c4)C3(F)F)nn2)cc(C(=O)OC)n1,PQOKHCFJQGORLD-UHFFFAOYSA-N
28582
+ rxn:1:51334:9594,Cc1c(C(=O)OCc2cn(CC3C(c4cccc(N5CCOCC5)c4)C3(F)F)nn2)sc2nnc(C(C)C)n12,JSDWUDMSDLXHSM-UHFFFAOYSA-N
28583
+ rxn:1:51335:9594,Cc1c(C(=O)OCc2cn(CC3C(c4ccc(N5CCOCC5)cc4)C3(F)F)nn2)sc2nnc(C(C)C)n12,RUJZGVYTZAASFD-UHFFFAOYSA-N
28584
+ rxn:1:51456:11600,COC(=O)c1cc(C2C(Cn3cc(CSc4nc5cc(C(=O)N6CCOCC6)ccc5[nH]4)nn3)C2(F)F)cc2[nH]ncc12,HDPDTOKJKAKCQL-UHFFFAOYSA-N
28585
+ rxn:1:51456:13108,CCOC1CCCN(C(=O)c2cccc(-c3cn(CC4C(c5cc(C(=O)OC)c6cn[nH]c6c5)C4(F)F)nn3)c2)C1,WYRLLMFLCNUMDT-UHFFFAOYSA-N
28586
+ rxn:1:51456:25220,COC(=O)c1ccnc(N2CC(c3cn(CC4C(c5cc(C(=O)OC)c6cn[nH]c6c5)C4(F)F)nn3)CC2=O)c1,GTHSMQIPXYRNKX-UHFFFAOYSA-N
28587
+ rxn:1:51456:29725,COC(=O)c1cc(C2C(Cn3cc(-c4cccc(C(=O)N5CCCC(CO)C5)c4)nn3)C2(F)F)cc2[nH]ncc12,LIJJCMUVTPOBDE-UHFFFAOYSA-N
28588
+ rxn:1:51456:39626,CCC1(C)CCN(Cc2cn(CC3C(c4cc(C(=O)OC)c5cn[nH]c5c4)C3(F)F)nn2)CC1,CUGBNZMUMXDRRE-UHFFFAOYSA-N
28589
+ rxn:1:51457:13493,COC(=O)c1ccc2c(C3C(Cn4cc(-c5cccc(C(=O)N6CCN(C7CCCCC7)CC6)c5)nn4)C3(F)F)n[nH]c2c1,JOKGKQBVIXQWBG-UHFFFAOYSA-N
28590
+ rxn:1:51457:29706,CCN1CCN(C(=O)c2ccc(-c3cn(CC4C(c5n[nH]c6cc(C(=O)OC)ccc56)C4(F)F)nn3)cc2)CC1,BLVUPONYMMTXNC-UHFFFAOYSA-N
28591
+ rxn:1:51457:3704,CCC1(CC)CN(Cc2cn(CC3C(c4n[nH]c5cc(C(=O)OC)ccc45)C3(F)F)nn2)CCS1,FESPPPAEVCKUHH-UHFFFAOYSA-N
28592
+ rxn:1:51474:23001,COC(=O)c1ccc(-c2cn(CC3C(c4ccc(C5(O)CCNCC5)cc4)C3(F)F)nn2)cc1N1CCCC1,NVOKMIHNZVAHJY-UHFFFAOYSA-N
28593
+ rxn:1:51645:29090,COc1ccc(-n2cc(-c3cc(N4CCC(=C(F)B5OC(C)(C)C(C)(C)O5)CC4)ncn3)nn2)cc1OC,SWNNYAJXHGHQGH-UHFFFAOYSA-N
28594
+ rxn:1:52561:31890,CC(C)(C)OC(=O)N1CCC(CF)(c2cn(CCC3CC3c3cccc4[nH]cnc34)nn2)CC1,CXERMIYOICJRQJ-UHFFFAOYSA-N
28595
+ rxn:1:52620:4411,O=C(C1CCCN1CCc1cn(CCC2CC2c2c[nH]c3ncc(Br)cc23)nn1)N1CCNCC1,FFWJRZLOIOLWNT-UHFFFAOYSA-N
28596
+ rxn:1:52788:30410,CC(C)C(=O)N1CCCC2(CCN(C(=O)c3cn(CCC(F)(F)F)nn3)CC2)CN(C)C(=O)c2cnn(c2)CC1,PUJGMFARCHRDKB-UHFFFAOYSA-N
28597
+ rxn:1:52788:30535,CC(C)C(=O)N1CCCCn2cc(cn2)C(=O)N(C)CC2(CCC1)CN(C(=O)c1cn(CCC(F)(F)F)nn1)CCO2,KVYZWQZGTVCWCM-UHFFFAOYSA-N
28598
+ rxn:1:52788:30705,CCCC(=O)N1CCCn2cc(cn2)C(=O)N(C)CC2(CCC1)CCCN(C(=O)c1cn(CCC(F)(F)F)nn1)C2,UUMPCSOWFDXEMC-UHFFFAOYSA-N
28599
+ rxn:1:53163:32101,CC(C)(C)OC(=O)N1CCC2(CC(c3cn(CCC4CC4c4c[nH]nc4-c4cccc(F)c4)nn3)C2)C1,MVHLOZNXDWGNOK-UHFFFAOYSA-N
28600
+ rxn:1:53356:35459,CCCC1CCN(C(=O)c2ccc(-c3cn(CCC4C(c5cn[nH]c5C)C4(F)F)nn3)c(C)c2)CC1,UUWGBSJURYCEIA-UHFFFAOYSA-N
28601
+ rxn:1:53426:33976,CCN1CCC(C(=O)Nc2ccc(-c3cn(CCC4C(c5c(C)n[nH]c5C)C4(F)F)nn3)nc2)CC1,UMEYLVLPZKMHBR-UHFFFAOYSA-N
28602
+ rxn:1:53872:35687,CC[C@H]1COCCN1C(=O)c1ccc(-c2cn(CCC3C(c4ncccc4OC)C3(F)F)nn2)c(C)c1,BCFNOFONQORKBR-RNQSCQIESA-N
28603
+ rxn:1:53878:35306,COC[C@H]1CCCN1C(=O)c1ccc(-c2cn(CCC3C(c4cnccc4OC)C3(F)F)nn2)c(C)c1,KPGLICHYIYECTL-FMGIXGHUSA-N
28604
+ rxn:1:53969:25220,COC(=O)c1ccnc(N2CC(c3cn(CCC4C(c5ccc(OC)c(O)c5)C4(F)F)nn3)CC2=O)c1,MUWDKSIZHWUCQQ-UHFFFAOYSA-N
28605
+ rxn:1:5417:56123,CC(C)(C)OC(=O)N1CCC(F)(Cn2cc(Cn3ccc4c3CCN=C4c3ccncc3)nn2)CC1,BUZPVTKSCNOFTO-UHFFFAOYSA-N
28606
+ rxn:1:54469:33976,CCN1CCC(C(=O)Nc2ccc(-c3cn(CCC4C(c5cc(O)c(O)c(OC)c5)C4(F)F)nn3)nc2)CC1,YMYZRXBAXABWTB-UHFFFAOYSA-N
28607
+ rxn:1:54737:24869,COC(C)(CN1CC(c2cn(CCC3C(c4ccc5nc[nH]c(=O)c5c4)C3(F)F)nn2)CC1=O)OC,AVEYQWGGHQQNNR-UHFFFAOYSA-N
28608
+ rxn:1:54753:27891,O=C(O)c1ccc(-c2cn(CCC3C(c4ccc(N5CCCC5)cc4)C3(F)F)nn2)cc1N1CCOCC1,UMRCCVFJIXGIOA-UHFFFAOYSA-N
28609
+ rxn:1:54802:13730,CC(=O)N1CCC(OC(=O)c2ccc(-c3cn(CCC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)cc2)C1,OWKVIXMTVVPCFO-UHFFFAOYSA-N
28610
+ rxn:1:54802:1836,COC(=O)c1ccc(OCc2cn(CCC3C(c4cccc(N5CCNCC5)c4)C3(F)F)nn2)cc1O,KUFJRQVJHDVWQQ-UHFFFAOYSA-N
28611
+ rxn:1:54802:22585,COC(=O)c1cnn(-c2ccc(-c3cn(CCC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)cc2OC)c1Cl,DQUUKPLGKMDIMV-UHFFFAOYSA-N
28612
+ rxn:1:54802:22622,COC(=O)c1cnn(-c2ccc(-c3cn(CCC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)cc2OC)c1I,FCCOGCJEQOTNKZ-UHFFFAOYSA-N
28613
+ rxn:1:54802:25234,COC(=O)c1cncc(N2CC(c3cn(CCC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)CC2=O)c1,TWQFKYHEXZXQKF-UHFFFAOYSA-N
28614
+ rxn:1:54802:5720,O=C(O)c1ccccc1C(=O)OCc1cn(CCC2C(c3cccc(N4CCNCC4)c3)C2(F)F)nn1,KDHFVDBNLIEGDK-UHFFFAOYSA-N
28615
+ rxn:1:54803:1836,COC(=O)c1ccc(OCc2cn(CCC3C(c4ccc(N5CCNCC5)cc4)C3(F)F)nn2)cc1O,AAUQPQVYVKJNGU-UHFFFAOYSA-N
28616
+ rxn:1:54803:25232,COC(=O)c1cnc(N2CC(c3cn(CCC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)CC2=O)o1,APTBCGZIAQFBJN-UHFFFAOYSA-N
28617
+ rxn:1:54803:25240,COC(=O)c1cccc(N2CC(c3cn(CCC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)CC2=O)n1,HHYXOKTWNTUJQT-UHFFFAOYSA-N
28618
+ rxn:1:54803:27255,O=C(O)c1cccc(N2CC(c3cn(CCC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)CC2=O)n1,LBHFEHGMBABMEF-UHFFFAOYSA-N
28619
+ rxn:1:54803:3183,O=C(O)C1(c2ccc(-c3cn(CCC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)cc2)CCCC1,HPIRXQFFBACXBS-UHFFFAOYSA-N
28620
+ rxn:1:54803:34618,COC(=O)C1=CCN(C(=O)c2ccc(-c3cn(CCC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)c(C)c2)CC1,KWCZAWRQMPNSTQ-UHFFFAOYSA-N
28621
+ rxn:1:54803:4633,O=C(O)C(NCc1cn(CCC2C(c3ccc(N4CCNCC4)cc3)C2(F)F)nn1)c1ccc2c(c1)OCO2,IBPZZASXECZUIN-UHFFFAOYSA-N
28622
+ rxn:1:54829:27892,O=C(O)c1ccc(-c2cn(CCC3C(c4ccc(N5CCOCC5)cc4)C3(F)F)nn2)cc1N1CCCC1,IFXMUYTWCDFGQJ-UHFFFAOYSA-N
28623
+ rxn:1:54868:16505,COC(=O)c1cnn(-c2ccc(-c3cn(CCC4C(c5ccc(C6(O)CCNCC6)cc5)C4(F)F)nn3)cc2)c1C1CC1,PTTLEVCNKBFHBD-UHFFFAOYSA-N
28624
+ rxn:1:54868:28573,COC(=O)c1cc(-c2cn(CCC3C(c4ccc(C5(O)CCNCC5)cc4)C3(F)F)nn2)cc(OC)n1,GHSIDIGJVVVKDZ-UHFFFAOYSA-N
28625
+ rxn:1:56736:32101,CC(C)(C)OC(=O)N1CCC2(CC(c3cn(CC4CC4c4c[nH]nc4-c4ccc(Cl)cc4)nn3)C2)C1,SJEYTIIDWLJASC-UHFFFAOYSA-N
28626
+ rxn:1:58717:29914,CN1CC2(CCCN(Cc3ccncc3F)CCn3cc(cn3)C1=O)CCN(C(=O)c1cn(CCCCc3nc(Br)cs3)nn1)CC2,BPACHUTTWFBXBW-UHFFFAOYSA-N
28627
+ rxn:1:59553:39229,C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@]2(O)c1cn(-c2ccc(N)cc2)nn1,AFMZFEYBWUDDOG-WVZXCZDFSA-N
28628
+ rxn:1:59755:16987,CCC(CC)n1ncc(-c2cn(C3CCCN(S(=O)(=O)c4ccc(C#N)cc4)C3)nn2)c1C1CCCCC1,NOCAZBMCYWGFRD-UHFFFAOYSA-N
28629
+ rxn:1:59755:23892,COC1(c2cn(C3CCCN(S(=O)(=O)c4ccc(C#N)cc4)C3)nn2)CN2CCC1CC2,BNBFFFWYFZUGMO-UHFFFAOYSA-N
28630
+ rxn:1:59779:15484,CCS(=O)(=O)c1ccc(-n2cc(-c3cn(C4CCN(S(=O)(=O)N5CCCCCC5)CC4)nn3)c(C3CCCC3)n2)cc1,XGXWCXWJWLZRON-UHFFFAOYSA-N
28631
+ rxn:1:60020:23832,CC(C)(C)OC(=O)N1CCC(c2cn(C3C=C(C#N)CC3)nn2)(n2ccnc2)CC1,UPKSCVKKXRBBKD-UHFFFAOYSA-N
28632
+ rxn:1:60056:17622,CC(C)(C)OC(=O)N1CC=C(n2cc(-c3cc(C4CCC4)n(CCF)n3)nn2)CC1,LGGZNWCGGLWDLA-UHFFFAOYSA-N
28633
+ rxn:1:601:64824,C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@]2(O)c1cn(-c2ccc(C#N)cc2)nn1,CTQITDBMAHIIGA-QHFDHLANSA-N
28634
+ rxn:1:60253:29914,CN1CC2(CCCN(Cc3ccncc3F)CCn3cc(cn3)C1=O)CCN(C(=O)c1cn(-c3ccc([As](=O)(O)O)cc3)nn1)CC2,LVZRXEMNIVBMJQ-UHFFFAOYSA-N
28635
+ rxn:1:60331:11584,COP(=O)(NC1(c2cn(C(C)(C)C3c4ccccc4OCC4=CNNN43)nn2)CCCCC1)OC,LPNPZIVDZWOXKF-UHFFFAOYSA-N
28636
+ rxn:1:60331:13725,CC(C)(C1c2ccccc2OCC2=CNNN21)n1cc(-c2ccc(C(=O)OC3CCCCC3)cc2)nn1,YRJUGDFQNJKDLA-UHFFFAOYSA-N
28637
+ rxn:1:60331:14726,CC(C)(C1c2ccccc2OCC2=CNNN21)n1cc(-c2cc(F)cc(C(=O)N3CCCCC3)c2)nn1,BQVQJLQYKNJLHW-UHFFFAOYSA-N
28638
+ rxn:1:60331:17743,CC(C)(C1c2ccccc2OCC2=CNNN21)n1cc(-c2cc(Br)c3c(c2)C2(CCCCC2)C(=O)N3)nn1,BUYMCFGRLABBMA-UHFFFAOYSA-N
28639
+ rxn:1:60414:38297,COC(=O)c1ccc2nc(C(F)(F)c3ccccc3-n3cc(CN4CCNCCNCCNCC4)nn3)oc2c1,CXEIQFLOZYTOJQ-UHFFFAOYSA-N
28640
+ rxn:1:60448:38297,COC(=O)c1ccc2oc(C(F)(F)c3cccc(-n4cc(CN5CCNCCNCCNCC5)nn4)c3)nc2c1,MHUAYLGKVWJNBV-UHFFFAOYSA-N
28641
+ rxn:1:60452:38297,O=S(=O)(O)c1ccc2oc(C(F)(F)c3cccc(-n4cc(CN5CCNCCNCCNCC5)nn4)c3)nc2c1,LHUQYAZBKAFMTC-UHFFFAOYSA-N
28642
+ rxn:1:60658:16741,Cc1ccc(-n2ncc(-c3cn(C4CCN(S(=O)(=O)N5CCCCCC5)C4)nn3)c2C2CCCCC2)c(C)c1,CXNLZQIRELSTCE-UHFFFAOYSA-N
28643
+ rxn:1:60658:17234,N#Cc1cc(CC2CC2)n(-c2ccc(-c3cn(C4CCN(S(=O)(=O)N5CCCCCC5)C4)nn3)cc2)n1,SIRQDEJVVJEQBH-UHFFFAOYSA-N
28644
+ rxn:1:60658:31226,N#Cc1ccc(C2CC2c2cn(C3CCN(S(=O)(=O)N4CCCCCC4)C3)nn2)cc1,RBMYMKGBOLGRFU-UHFFFAOYSA-N
28645
+ rxn:1:60684:9534,CC(C)(C)OC1CC(n2cc(COC(=O)N3CCC(c4nc5cc(F)ccc5[nH]4)CC3)nn2)C1,RNSBDHADPACCFL-UHFFFAOYSA-N
28646
+ rxn:1:60891:25229,COC(=O)c1cccc(N2CC(c3cn(CCN4CC(OC)C(n5ccnc5)C4)nn3)CC2=O)c1F,JLWQCGIFRUXYHY-UHFFFAOYSA-N
28647
+ rxn:1:60896:9534,COC1CN(CCn2cc(COC(=O)N3CCC(c4nc5cc(F)ccc5[nH]4)CC3)nn2)CC1OC,WKPWUANGPOZNSO-UHFFFAOYSA-N
28648
+ rxn:1:60969:8439,COCC1CN(CCn2cc(C(=O)N3CCC(c4nccnc4Oc4ccc(Cl)cc4)CC3)nn2)CC1(C)C,GZYUWVGCDXOFAD-UHFFFAOYSA-N
28649
+ rxn:1:61019:15470,CN(C)CCn1cc(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)c(C2CCC2)n1,LDAGMVJZJWUPKD-UHFFFAOYSA-N
28650
+ rxn:1:61019:1650,CC(C)(C)C(=O)COc1cccc(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)c1,FBQPPRPEZOQQJX-UHFFFAOYSA-N
28651
+ rxn:1:61019:17627,CC(C)(C)n1nc(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)cc1C1CCC1,MEWHYVOWSHREMT-UHFFFAOYSA-N
28652
+ rxn:1:61019:17629,CC(C)(C)Cn1nc(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)cc1C1CCC1,PDNFLOOOGBQBJE-UHFFFAOYSA-N
28653
+ rxn:1:61019:22405,O=C(CNc1cccc(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)c1)N1CCOCC1,GOWCXWAUPQWOKE-UHFFFAOYSA-N
28654
+ rxn:1:61019:29118,CC1(C)COB(c2ccc(-c3cn(CC(=O)N4CCN(CCF)CC4)nn3)cc2)OC1,VTIOSTUXWTUOPB-UHFFFAOYSA-N
28655
+ rxn:1:61019:3048,CC(C)(C)OC(=O)Nc1ccc(Cl)c(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)c1,RIXNDORRNUBXHB-UHFFFAOYSA-N
28656
+ rxn:1:61019:3162,CC(C)(C)OC(=O)Nc1ccc(F)c(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)c1,JZHRBDDOHIDLLD-UHFFFAOYSA-N
28657
+ rxn:1:61019:34879,CCC(C)(NC(=O)c1cnc2ccc(Cl)cc2c1)c1cn(CC(=O)N2CCN(CCF)CC2)nn1,JDLBTZFWOWRAAG-UHFFFAOYSA-N
28658
+ rxn:1:61019:35272,CO[C@H]1C[C@@H](NC(=O)c2ccc(-c3cn(CC(=O)N4CCN(CCF)CC4)nn3)cc2Cl)C1,ZPOKVGCXKCFHQP-CALCHBBNSA-N
28659
+ rxn:1:61019:38671,CC(C)(C)OC(=O)Nc1cccc(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)c1,RRQBDPZQLRKRCH-UHFFFAOYSA-N
28660
+ rxn:1:61019:38693,CC(C)(C)OC(=O)Nc1cc(-c2cn(CC(=O)N3CCN(CCF)CC3)nn2)ccn1,PBYHCNSIDMMJJG-UHFFFAOYSA-N
28661
+ rxn:1:61019:39737,CC1=C(C=Cc2cn(CC(=O)N3CCN(CCF)CC3)nn2)C(C)(C)CCC1,KRDPWYYGVPVKQT-UHFFFAOYSA-N
28662
+ rxn:1:61033:16614,CCCc1c(I)cnn1-c1ccc(-c2cn(CC(=O)N3CCN(C4CCCC4)CC3)nn2)cc1OC,YWXZNNKMYNFKQE-UHFFFAOYSA-N
28663
+ rxn:1:61066:29914,COC1CN(CCn2cc(C(=O)N3CCC4(CCCN(Cc5ccncc5F)CCn5cc(cn5)C(=O)N(C)C4)CC3)nn2)C1,USOAWCTUCHNHBG-UHFFFAOYSA-N
28664
+ rxn:1:61141:29060,CC(=O)N1CC(n2cc(C3(C=C(F)B4OC(C)(C)C(C)(C)O4)CC3)nn2)C1,GDAOPAODXFSIKY-UHFFFAOYSA-N
28665
+ rxn:1:61214:29073,CC1(C)OB(C(F)=Cc2cc(-c3ccncc3)nn2Cc2cn(C3CN(C(=O)c4cc[nH]c(=O)c4)C3)nn2)OC1(C)C,KQIJRKFGWXSYTC-UHFFFAOYSA-N
28666
+ rxn:1:61230:29052,COc1ncccc1C(=O)N1CC(n2cc(CCC=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1,HGRNUUJQMNWSMX-UHFFFAOYSA-N
28667
+ rxn:1:61256:29914,CC1CC(n2cc(C(=O)N3CCC4(CCCN(Cc5ccncc5F)CCn5cc(cn5)C(=O)N(C)C4)CC3)nn2)CC(C)(C)C1,XKSYPUXCRIRNTK-UHFFFAOYSA-N
28668
+ rxn:1:61262:9888,CC(O)(c1cn(C2CN(C3CCCCCC3)C2)nn1)C1CC2C=CC1C2,WOMAXGKCXMTLNE-UHFFFAOYSA-N
28669
+ rxn:1:61266:9888,CC(O)(c1cn(C2CN(C3CCSCC3)C2)nn1)C1CC2C=CC1C2,KYHCQYXBGVOSHZ-UHFFFAOYSA-N
28670
+ rxn:1:61269:9888,CC(O)(c1cn(C2CN(C3CCCCC3)C2)nn1)C1CC2C=CC1C2,ACLDNQQXPXIVMX-UHFFFAOYSA-N
28671
+ rxn:1:61312:35153,CCOCCN1CC(n2cc(-c3ccc(C(=O)N(CC)C4CCOCC4)c(Cl)c3)nn2)C1,QXZDMSGRSUWFGL-UHFFFAOYSA-N
28672
+ rxn:1:61320:31890,CC(C)(C)OC(=O)N1CCC(CF)(c2cn(C3CN(Cc4cn5ccccc5n4)C3)nn2)CC1,RERJFRJHOXQOMK-UHFFFAOYSA-N
28673
+ rxn:1:61362:17973,CC(C)(C)OC(=O)N1CCC(n2cc(COc3ccc(-n4nc(C5CCC5)cc4Br)cc3)nn2)CC1,HJOKYIMEHDOXHM-UHFFFAOYSA-N
28674
+ rxn:1:61416:32610,CC(C)(C)[Si](C)(C)OCC1(c2cn(Cc3ccc(C(=O)N4CC(O)C4)o3)nn2)CC1,DAQROWSGTIRHEZ-UHFFFAOYSA-N
28675
+ rxn:1:61545:15799,CC(C)(C)OC(=O)N1CC=CC1Cn1cc(-c2cn(-c3ccc(I)cc3)nc2C2CCCCC2)nn1,NNVAGDKFCFIQIN-UHFFFAOYSA-N
28676
+ rxn:1:61550:12250,COC(=O)C12CCC(c3cn(Cc4cc(OS(=O)(=O)F)cc(C(=O)O)c4)nn3)(CC1)C2,CARAJJWHGGFSFM-UHFFFAOYSA-N
28677
+ rxn:1:61876:29912,COc1cncc(CN2CCCC3(CCN(C(=O)c4cn(CC5OCCNCC5(F)F)nn4)CC3)CN(C)C(=O)c3cnn(c3)CC2)c1,VNLLSLZDQCWYNS-UHFFFAOYSA-N
28678
+ rxn:1:61876:30069,O=C1NCCN(C(=O)c2cscn2)CCCOc2ccccc2[C@@H]2C[C@H]1CN(C(=O)c1cn(CC3OCCNCC3(F)F)nn1)C2,DCOHOFONALNXLF-CFNLWSCMSA-N
28679
+ rxn:1:61949:12747,Cc1cc(N2CCN(C(=O)c3ccc(-c4cn(-c5ccc(C(=O)N6CCCC(CO)C6)cc5)nn4)cc3)CC2)ncc1Br,GDWPTXLGLZWBJU-UHFFFAOYSA-N
28680
+ rxn:1:61949:8057,O=C(c1ccc(-n2cc(C(=O)N3CCCC(Cc4nc5ccc(F)cc5[nH]4)C3)nn2)cc1)N1CCCC(CO)C1,JTNHFGFRAMKNPT-UHFFFAOYSA-N
28681
+ rxn:1:62017:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(-c5ccc(C(=O)N6CCC(C#N)CC6)cc5)nn4)ncn3)CC2)OC1(C)C,PYCGJWDHMQOJRG-UHFFFAOYSA-N
28682
+ rxn:1:62052:11228,CN(C)S(=O)(=O)N(Cc1cn(-c2nc3c(=N)n4cnc3n2C2OC(COP(=O)(O)OP(=O)(O)OCC3OC4C(O)C3O)C(O)C2O)nn1)C1CCCC1,KDEZBMMAEYGWSQ-UHFFFAOYSA-N
28683
+ rxn:1:62052:11522,N=c1c2nc(-n3cc(CN(c4ccc(F)cc4)S(=O)(=O)c4cccc(Cl)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,TXHRIUHWSCUARC-UHFFFAOYSA-N
28684
+ rxn:1:62052:11537,N=c1c2nc(-n3cc(CN(c4ccc(Cl)cc4)S(=O)(=O)c4cccc(Cl)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,YHBATGLEXXFSKX-UHFFFAOYSA-N
28685
+ rxn:1:62052:24906,CC(=O)c1ccc(Cl)c(N2CC(c3cn(-c4nc5c(=N)n6cnc5n4C4OC(COP(=O)(O)OP(=O)(O)OCC5OC6C(O)C5O)C(O)C4O)nn3)CC2=O)c1,KWPZDFLWJDGZOT-UHFFFAOYSA-N
28686
+ rxn:1:62052:25433,CS(=O)(=O)c1ccc(F)c(N2CC(c3cn(-c4nc5c(=N)n6cnc5n4C4OC(COP(=O)(O)OP(=O)(O)OCC5OC6C(O)C5O)C(O)C4O)nn3)CC2=O)c1,MWPBVOBUSJZRPS-UHFFFAOYSA-N
28687
+ rxn:1:62052:29719,N=c1c2nc(-n3cc(-c4cccc(C(=O)N5CC(F)(F)C5)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,DLERZWKLXXXNQI-UHFFFAOYSA-N
28688
+ rxn:1:62052:4012,N=c1c2nc(-n3cc(CN(c4ccc(Cl)cc4)S(=O)(=O)c4ccccc4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,NUPSBXSPOQNJNJ-UHFFFAOYSA-N
28689
+ rxn:1:62052:773,COC(=O)c1ccc(-c2cn(-c3nc4c(=N)n5cnc4n3C3OC(COP(=O)(O)OP(=O)(O)OCC4OC5C(O)C4O)C(O)C3O)nn2)c(F)c1,KJVKZIPCBXQSTF-UHFFFAOYSA-N
28690
+ rxn:1:62052:8936,N=c1c2nc(-n3cc(CN(c4ccccc4)S(=O)(=O)c4ccc(Cl)c(Cl)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,ZMYXUJAQXMRFFC-UHFFFAOYSA-N
28691
+ rxn:1:62068:29914,C[C@H]1C[C@@H](n2cc(C(=O)N3CCC4(CCCN(Cc5ccncc5F)CCn5cc(cn5)C(=O)N(C)C4)CC3)nn2)c2ccsc2S1(=O)=O,LNZANRNDADQPCV-MUAVYFROSA-N
28692
+ rxn:1:62203:39208,CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(COC(=O)c3cc(Cl)c4[nH]c(-c5ccc(F)cc5)nc4c3)nn1)C2,MZEWQGKOEQWNQO-UHFFFAOYSA-N
28693
+ rxn:1:62203:39209,CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(COC(=O)c3cc(Br)c4[nH]c(-c5ccc(Cl)cc5)nc4c3)nn1)C2,RZWZZJUPLAJIKL-UHFFFAOYSA-N
28694
+ rxn:1:62271:10543,O=C(CS(=O)Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)c1ccc(F)cc1,JIAQBLRALSLWOS-UHFFFAOYSA-N
28695
+ rxn:1:62271:10561,O=C(CS(=O)Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)c1ccc(Cl)cc1,DSBDACAXANBTFO-UHFFFAOYSA-N
28696
+ rxn:1:62271:10562,O=C(CS(=O)Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)c1ccc(Br)cc1,ZNHJETVNTNEXAC-UHFFFAOYSA-N
28697
+ rxn:1:62271:10825,O=C(Nc1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1)c1ccc(Br)cc1,FWEDEPHHZZCGIQ-UHFFFAOYSA-N
28698
+ rxn:1:62271:11035,CCC(=NOCc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)c1ccc(Cl)cc1,JIVYINXBKKOLRY-UHFFFAOYSA-N
28699
+ rxn:1:62271:12334,O=C(Nc1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1)c1ccc(Cl)cc1,HDAXJMUGVXQPSL-UHFFFAOYSA-N
28700
+ rxn:1:62271:12661,CN(Cc1ccncc1)C(=O)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,YKHTUYRSHCLQKH-UHFFFAOYSA-N
28701
+ rxn:1:62271:12662,CN(C(=O)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1)c1ccc(Br)cn1,SENCMNSMQLURPY-UHFFFAOYSA-N
28702
+ rxn:1:62271:13037,CC(c1cccnc1)N(C)C(=O)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,DLEBFHBFHAYVLQ-UHFFFAOYSA-N
28703
+ rxn:1:62271:13403,O=C(Nc1ccc(F)cc1)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,DAUPOFXXZUHJEH-UHFFFAOYSA-N
28704
+ rxn:1:62271:13445,COc1ccc(N(C)C(=O)c2ccc(-c3cn(-c4nc5c6ncnc5n4C4OC(COP(=O)(OP(=O)(O)O)OCC5OC(N6)C(O)C5O)C(O)C4O)nn3)cc2)cc1,QNLDKUJQKBFJFS-UHFFFAOYSA-N
28705
+ rxn:1:62271:1467,O=C(Nc1cccc(F)c1C(=O)O)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,VNAVGVWAPXVRSA-UHFFFAOYSA-N
28706
+ rxn:1:62271:1490,O=C(c1cccc(OC(F)(F)F)c1)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,DWYUJXPZJULTSM-UHFFFAOYSA-N
28707
+ rxn:1:62271:1491,O=C(c1ccc(OC(F)(F)F)cc1)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,LQSGRIKBIFDKJN-UHFFFAOYSA-N
28708
+ rxn:1:62271:15075,CN(C)C(=O)c1cc(=O)[nH]n1-c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,YTKOMPMYCVTTLI-UHFFFAOYSA-N
28709
+ rxn:1:62271:1860,CN(C)C(=O)C(C)(O)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,NFNYQSUBMGSROU-UHFFFAOYSA-N
28710
+ rxn:1:62271:24198,O=C1CC(c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)CN1CC(F)(F)F,RHFQERNRRVNPPK-UHFFFAOYSA-N
28711
+ rxn:1:62271:24204,CC(c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)N1CCC(F)(F)C1,VIIDXRKXCBYPCL-UHFFFAOYSA-N
28712
+ rxn:1:62271:300,O=C1c2cccc3c(I)ccc(c23)C(=O)N1Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,KZCOTILHTRMBHY-UHFFFAOYSA-N
28713
+ rxn:1:62271:301,O=C1c2cccc3c(F)ccc(c23)C(=O)N1Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,FJVKEUSFTYAKRR-UHFFFAOYSA-N
28714
+ rxn:1:62271:30831,CC(C)(OC(=O)c1ccc(Cl)cc1)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,ZAXQPGIRNPZBLX-UHFFFAOYSA-N
28715
+ rxn:1:62271:31065,COC(=O)C(N)Cc1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,YNOUQMGZAHNJJO-UHFFFAOYSA-N
28716
+ rxn:1:62271:36725,CN(C)C(=O)c1ccc(-c2cccc(-c3cn(-c4nc5c6ncnc5n4C4OC(COP(=O)(OP(=O)(O)O)OCC5OC(N6)C(O)C5O)C(O)C4O)nn3)c2F)cc1,HOJLWEDYAXBDEO-UHFFFAOYSA-N
28717
+ rxn:1:62271:36814,CN(C)C(=O)c1ccc(F)c(-c2ccccc2-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,IONPEKZJYWORJS-UHFFFAOYSA-N
28718
+ rxn:1:62271:37955,NC(=NO)C(F)(F)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,CBSMJJDIQBWGCU-UHFFFAOYSA-N
28719
+ rxn:1:62271:38040,O=[N+]([O-])c1cccc2[nH]c(C(F)(F)c3ccc(-c4cn(-c5nc6c7ncnc6n5C5OC(COP(=O)(OP(=O)(O)O)OCC6OC(N7)C(O)C6O)C(O)C5O)nn4)cc3)nc12,VUBNIFPTQJMHNA-UHFFFAOYSA-N
28720
+ rxn:1:62271:38109,Cn1cnnc1SC(=N)C(F)(F)c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,SINUWGQEEWPRPY-UHFFFAOYSA-N
28721
+ rxn:1:62271:38111,N=C(Sc1ccncc1)C(F)(F)c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,ZXVVRHNWZBZUMA-UHFFFAOYSA-N
28722
+ rxn:1:62271:38128,N=C(Sc1nnc[nH]1)C(F)(F)c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,GTOOZXAATNEANT-UHFFFAOYSA-N
28723
+ rxn:1:62271:38129,N=C(Sc1nnc[nH]1)C(F)(F)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,YIGSXGONYBVEEH-UHFFFAOYSA-N
28724
+ rxn:1:62271:38313,Cc1ccc([S+](C)CC(=C(F)F)c2ccc(-c3cn(-c4nc5c6ncnc5n4C4OC(COP(=O)(OP(=O)(O)O)OCC5OC(N6)C(O)C5O)C(O)C4O)nn3)cc2)cc1,MSQCGNLJFUVRHV-UHFFFAOYSA-O
28725
+ rxn:1:62271:38450,O=C(NCc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)C(F)(F)F,TZWOMAXAGRYUCB-UHFFFAOYSA-N
28726
+ rxn:1:62271:39842,NC(c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)c1ccccc1Cl,GXFBDSPWYIPIFW-UHFFFAOYSA-N
28727
+ rxn:1:62271:4154,Cc1ccc(N(CC(=O)O)C(=O)c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,HPAOCZIDPWSQHM-UHFFFAOYSA-N
28728
+ rxn:1:62271:7417,O=C(OCc1ccccc1)N1CC(F)(F)CC1c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,AINMSSRPQFRPCY-UHFFFAOYSA-N
28729
+ rxn:1:62271:7419,O=C(OCc1ccccc1)N1CC(F)(F)C[C@@H]1c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,AINMSSRPQFRPCY-KKZOLDPPSA-N
28730
+ rxn:1:62271:7542,CC(c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)N(C)C(=O)Nc1ccc(Cl)cc1,SQLCHAURBVDEAC-UHFFFAOYSA-N
28731
+ rxn:1:62271:773,COC(=O)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c(F)c1,GMXYSCZKGCWBRX-UHFFFAOYSA-N
28732
+ rxn:1:62271:7753,O=C(CCc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)C(F)(F)F,QXPOCOKEDWIAIZ-UHFFFAOYSA-N
28733
+ rxn:1:62271:8227,O=C(c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,NKKGKIQXOVOVBH-UHFFFAOYSA-N
28734
+ rxn:1:62271:8662,COC(=O)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c(Br)c1,NPADIYJDIQQOLB-UHFFFAOYSA-N
28735
+ rxn:1:62297:23530,O=c1ccn(C2CC(n3cc(COCC(O)CCl)nn3)C(COP(=O)(O)O)O2)c(=O)[nH]1,TZUMGEWRFJFHOX-UHFFFAOYSA-N
28736
+ rxn:1:62352:13007,CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(-c3cccc(C(=O)OCc4cc(Br)cs4)c3)nn1)CN2,GTPXYXXLQYOZCY-UHFFFAOYSA-N
28737
+ rxn:1:62352:6954,CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(Cn3nc(-c4ccncc4)cc3CCl)nn1)CN2,XCXBFDLESWBWCG-UHFFFAOYSA-N
28738
+ rxn:1:62396:29073,COC(=O)[C@H]1C[C@@H](n2cc(Cn3nc(-c4ccncc4)cc3C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1,GHYIGVAMLBNERW-IZAXUBKRSA-N
28739
+ rxn:1:62432:39197,CC(C)(C)OC(=O)N1CCC2(CC1)CNCC2Cn1cc(COC(=O)c2cc(Cl)c3[nH]c(-c4ccccc4)nc3c2)nn1,VEXAPYKYBBOAEX-UHFFFAOYSA-N
28740
+ rxn:1:62460:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CC56CNC(=O)C(C5)C6)nn4)ncn3)CC2)OC1(C)C,VXXMYVNMTJEPHM-UHFFFAOYSA-N
28741
+ rxn:1:62699:29767,CC(C)(C)OC(=O)N1CCC(N2CCC(c3cn(-c4cccc5c(I)cccc45)nn3)CC2)CC1,RAAPGJPIIPPPBA-UHFFFAOYSA-N
28742
+ rxn:1:62766:39071,C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(-c2ccccc2N)nn1,BEWKUCHBZQMJSC-XPRLLKJVSA-N
28743
+ rxn:1:63081:39200,CN1CCN(c2ccc(N3CC(Cn4cc(COC(=O)c5cc(Br)c6[nH]c(-c7ccccc7Cl)nc6c5)nn4)CC3=O)nc2)CC1,WDBXBVRFKGGBOU-UHFFFAOYSA-N
28744
+ rxn:1:64333:5252,CCN1CCCC(C(C)Nc2cccc(-c3cn(CC4CC(=O)N(c5ncc(Br)cc5CO)C4)nn3)c2)C1,XGOABSBDTBBTQN-UHFFFAOYSA-N
28745
+ rxn:1:64716:6161,O=C(O)c1cc(OS(=O)(=O)F)cc(-c2cn(CC3CC(=O)N(c4ccc(N5CCOCC5)nc4)C3)nn2)c1,SFICNCDKDKCWHF-UHFFFAOYSA-N
28746
+ rxn:1:65156:29557,CC12CCCC=C1CCC1C2CCC2(C)C1CCC2(O)c1cn(-c2ccc3ccccc3c2)nn1,DZIKVFXIQWRSSR-UHFFFAOYSA-N
28747
+ rxn:1:65610:7474,C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CC[C@@]2(O)c1cn(C2CCCc3ccccc32)nn1,QDBCIEXHDLVCAN-YIVAABNJSA-N
28748
+ rxn:1:6592:59887,CC(C)(C)OC(=O)N1CCC(=Cn2cc(Cn3ccn4nc(C5CC5)c(CCl)c34)nn2)CC1,OYZPPDNKNMASAJ-UHFFFAOYSA-N
28749
+ rxn:1:667:56900,CC(=O)OC(CCCl)c1cn(CCCN(C)C2CCN(C)CC2)nn1,WFCDPFGGSQYKKO-UHFFFAOYSA-N
28750
+ rxn:1:667:61867,CC(=O)OC(CCCl)c1cn(CC(C)(C)C(=O)N2CCOCC2)nn1,WCHJMXVQTUAIEE-UHFFFAOYSA-N
28751
+ rxn:1:693:59533,C[C@@]12CC[C@@H]3[C@H](CCC4=CCCC[C@H]43)[C@H]1CC[C@@]2(O)c1cn(-c2ccc(Oc3ccccc3)cc2)nn1,SYYDFZODLUZEDW-VEHFXGAHSA-N
28752
+ rxn:1:702:43770,C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@]2(O)c1cn(-c2ccccc2C#CC#N)nn1,VTFMZXMVUMAMIC-HCUUSVCTSA-N
28753
+ rxn:1:702:59533,C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@]2(O)c1cn(-c2ccc(Oc3ccccc3)cc2)nn1,SYYDFZODLUZEDW-OKGUDHETSA-N
28754
+ rxn:1:757:56377,CN(Cc1cn(CCCSc2cccs2)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,STFJKUJHGYMJRA-UHFFFAOYSA-N
28755
+ rxn:1:9255:58993,CC1=NOC(=O)C1=Cc1ccc(OCc2cn(CCN3CCC(C(C)(C)C)CC3)nn2)c(Cl)c1,JHRCTHGDBMQRKX-UHFFFAOYSA-N