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1
urdof7 commited on
Commit
7595497
·
verified ·
1 Parent(s): ed7324b

Added 213 molecules from epoch 17441 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +213 -0
O15379_molecules.csv CHANGED
@@ -31486,3 +31486,216 @@ rxn:2:98703:117066,CC(NCCN(C1CC1)C1CCN(C)CC1)c1ccc(OS(=O)(=O)[O-])cc1,QHRGGSCHLA
31486
  rxn:2:99230:126600,Cc1ccc(C(C)NC2CN(CC3CCOCC3)C2)c(OS(=O)(=O)F)c1,YHJVKIMFSQBRBB-UHFFFAOYSA-N
31487
  rxn:2:99566:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3nc(N4CCN(C)CC4)ns3)C2(F)F)nc1,OJDNGPICFPHSTD-UHFFFAOYSA-N
31488
  rxn:2:99675:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC1CCC3CC1C3)C2,IBRYPVNCCCWJTG-UHFFFAOYSA-M
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
31486
  rxn:2:99230:126600,Cc1ccc(C(C)NC2CN(CC3CCOCC3)C2)c(OS(=O)(=O)F)c1,YHJVKIMFSQBRBB-UHFFFAOYSA-N
31487
  rxn:2:99566:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3nc(N4CCN(C)CC4)ns3)C2(F)F)nc1,OJDNGPICFPHSTD-UHFFFAOYSA-N
31488
  rxn:2:99675:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC1CCC3CC1C3)C2,IBRYPVNCCCWJTG-UHFFFAOYSA-M
31489
+ rxn:2:101171:101723,CN1[C@@H]2CCC(NC3CCC(N4CCN(C(C)(C)C)CC4)CC3)[C@H]1CC2,NYKZYWBTAWWLIG-UCYAAXKESA-N
31490
+ rxn:2:102196:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3ccc(OC4(C)CCCC4)nn3)C2(F)F)nc1,UDEJSUMDMOSKAP-UHFFFAOYSA-N
31491
+ rxn:2:102455:126600,Cc1ccc(C(C)NCc2cn(C3CCCOC3)nc2C2CCC2)c(OS(=O)(=O)F)c1,XBGCIHNYPLKBIY-UHFFFAOYSA-N
31492
+ rxn:2:102611:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1cc(C2CCC2)nn1C(C)C1CCCCC1,BNRMJRKVCLNUJU-UHFFFAOYSA-N
31493
+ rxn:2:102793:137832,CC(CC(C)(C)S(=O)(=O)c1cccs1)NCC1C(F)(F)C12CCOCC2,OJXQIYFBHIXWLV-UHFFFAOYSA-N
31494
+ rxn:2:103149:128454,CN1[C@@H]2CC[C@H]1CC(NCC(C)(C)N1CCCCC1)C2,ZTGJPNHRBRIUDH-MQVJKMGUSA-N
31495
+ rxn:2:103149:129060,CN1[C@@H]2CC[C@H]1CC(NCC(C)(C)CN1CCCCCC1)C2,UHGRNJNVPIGPLV-AYHJJNSGSA-N
31496
+ rxn:2:103779:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCC1CC3CCCC(C1)N3C1CC1)C2,RNDVFAPIODDFQU-UHFFFAOYSA-M
31497
+ rxn:2:104119:169889,Cc1cc(C)cc(C(NC2CCC(C3CCCCC3)CC2)c2ccc(C(C)(C)C)cc2)c1,CZWDKQYXRUIWGZ-UHFFFAOYSA-N
31498
+ rxn:2:104370:126170,CCCC(C(Nc1ccc(N2CCC(OCC)CC2)cc1C)c1ccc2c(c1)CCC2)N1CCCC1,DTEALOPHZFIHLA-UHFFFAOYSA-N
31499
+ rxn:2:104540:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC1(C3C4CC5CC(C4)CC3C5)CC13CCCC3)C2,FRWVQOKMSNOSNV-UHFFFAOYSA-M
31500
+ rxn:2:104835:144000,CCOCC1(CNC2CCc3cc(-c4cnc(N5CCOCC5)nc4)ccc32)CC2(CC2)C1,FXXPAFGKHDBILS-UHFFFAOYSA-N
31501
+ rxn:2:104835:145175,CCOCC1(CNC2CCc3cc(-c4cnn(C5CCOC5)c4)ccc3C2)CC2(CC2)C1,WNQKVXPAEGMERF-UHFFFAOYSA-N
31502
+ rxn:2:104835:152729,CCOCC1(CNC2CCOc3cc(-c4ccnn4C4CCCC4)ccc32)CC2(CC2)C1,ITTAQUKGQRPFAG-UHFFFAOYSA-N
31503
+ rxn:2:104835:153678,CCOCC1(CNC2CCc3ccc(-c4cnn(C5CCCCO5)c4)cc32)CC2(CC2)C1,YBJHDVKHQKBYPU-UHFFFAOYSA-N
31504
+ rxn:2:104835:155914,CCOCC1(CNC2CCCc3ccc(-c4ccn(C5CCCCO5)n4)cc32)CC2(CC2)C1,LCCRWJAFUAVPRZ-UHFFFAOYSA-N
31505
+ rxn:2:104835:156937,CCOCC1(CNC(CC2c3ccccc3-c3cncn32)C2CCCCC2)CC2(CC2)C1,RDOVGJQIVPJVQV-UHFFFAOYSA-N
31506
+ rxn:2:104835:167709,CCOCC1(CNC2CCSc3ccc(-c4cnn(C5CCC5)c4)cc32)CC2(CC2)C1,ZZXCYCFJWDXJJL-UHFFFAOYSA-N
31507
+ rxn:2:105790:147815,CC(NCC(C)(C1C2CC3CC(C2)CC1C3)N(C)C)c1ccc2[nH]c(=O)[nH]c2c1,VYCDKUXWGPVXOM-UHFFFAOYSA-N
31508
+ rxn:2:105790:165045,CC(NCC(C)(C1C2CC3CC(C2)CC1C3)N(C)C)c1ccc2oc(=O)[nH]c2c1,RVFWYKAORPVZFD-UHFFFAOYSA-N
31509
+ rxn:2:107285:171582,CCCC(C(Nc1ccc(CC)cc1N1CCCCC1)c1ccc2c(c1)CCCC2)N1CCCC1,RJQKLADWVFPHGL-UHFFFAOYSA-N
31510
+ rxn:2:107769:118870,CC(=O)c1ccc(C2C(CSC(C)Nc3cncnc3OCC3(C)COC3)C2(F)F)s1,APSJWPUPBPFTAD-UHFFFAOYSA-N
31511
+ rxn:2:107875:126600,Cc1ccc(C(C)NCC2CCCN(C3COC3)C2)c(OS(=O)(=O)F)c1,WBTMJQPVPYCPFH-UHFFFAOYSA-N
31512
+ rxn:2:107993:126600,Cc1ccc(C(C)NCC2CCCCN2C2COC2)c(OS(=O)(=O)F)c1,FGSWOXTUBUJUKN-UHFFFAOYSA-N
31513
+ rxn:2:108912:106196,CC(NCC(C)(C)N(C)c1n[nH]c(=O)[nH]c1=O)c1cnccc1OCCN1CCOCC1,LOHLIOXJNNCXSL-UHFFFAOYSA-N
31514
+ rxn:2:109579:100357,CCCCC1CCC(c2cc(NC3CCC(c4ccc(C)cc4)(N(C)C)CC3)[nH]n2)CC1,LBYYWLAVMBPAKJ-UHFFFAOYSA-N
31515
+ rxn:2:109579:104090,CCCCC1CCC(c2cc(NC3CCC(C(c4ccccc4)N(C)C)CC3)[nH]n2)CC1,NGBCKYIMMSPEQW-UHFFFAOYSA-N
31516
+ rxn:2:109579:172118,CCCCC1CCC(c2cc(NC3CCc4cc(-c5cc(C)cc(OC(C)C)c5)ccc4C3)[nH]n2)CC1,PJYYPOBIZSFRJU-UHFFFAOYSA-N
31517
+ rxn:2:109752:164467,CCC(NCC(OC)C1CC(F)(F)C1)c1ccc2oc(=O)c(=O)n(OC(C)C)c2c1,ZPRQDWQPRUGRJX-UHFFFAOYSA-N
31518
+ rxn:2:109800:127163,CCC(C(N[C@H]1CC[C@H](OC)CC1)c1ccccc1)N1CCCOCC1,BMNZXOGTHANZHA-IJDVVPKISA-N
31519
+ rxn:2:110460:126600,Cc1ccc(C(C)NCC#CC2(C)CCCN2C2CC2)c(OS(=O)(=O)F)c1,HPPOECBIUKOXHP-UHFFFAOYSA-N
31520
+ rxn:2:111156:143973,CN1CCN(c2ccnc(CNC3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)n2)CC1,KFYOGWDRPJPXDS-UHFFFAOYSA-N
31521
+ rxn:2:112001:143973,COC1CCN(C(CNC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2cccnc2)CC1,ZKEVGNULDVWKIU-UHFFFAOYSA-N
31522
+ rxn:2:112086:124520,C[C@@H]1C[C@H]2[C@@H](CC1NC1c3ccccc3CCC1OC1CCC1)C2(C)C,ULAXZFBYCZDBCW-COVONWRDSA-N
31523
+ rxn:2:112086:127554,CCC(NC1c2ccccc2CCC1OC1CCC1)C1CC2(CCC2)C1,CGINLIGEROFIQC-UHFFFAOYSA-N
31524
+ rxn:2:112507:162524,CCc1ccc(C(CCc2nc3ccccc3[nH]2)NCCN2CCC3(CC2)CC(OC)CCO3)cc1,ALXIPIANVHRKBH-UHFFFAOYSA-N
31525
+ rxn:2:112507:165376,CCCC(NCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2n[nH]c3ncccc23)cc1,LTVZXMLPFGXLKT-UHFFFAOYSA-N
31526
+ rxn:2:112507:168973,CCCC(NCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2cc3cc[nH]c3nc2C)cc1,WVPQAVYOGYPYJG-UHFFFAOYSA-N
31527
+ rxn:2:112507:172013,CCCC(NCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2cccc3nccnc23)cc1,DUIYFZSKSQFCFV-UHFFFAOYSA-N
31528
+ rxn:2:112507:172563,CCCC(NCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2ccnc3[nH]cc(C)c23)cc1,FOBHJSOTHSTUIQ-UHFFFAOYSA-N
31529
+ rxn:2:112651:126170,CCCC(C(NCC1(F)CCN(CCC)CC1)c1ccc2c(c1)CCC2)N1CCCC1,KDQHQWLVNZFLBO-UHFFFAOYSA-N
31530
+ rxn:2:113005:161156,CCCOC1CCCN(CC2CCCC2Nc2n[nH]c(C3CC3)c2-c2ccc(C(C)C)cc2)C1,ZTVGHORHHQTPHD-UHFFFAOYSA-N
31531
+ rxn:2:113260:171582,CCCC(C(NC1CC2(CCN(C)C2)C1)c1ccc2c(c1)CCCC2)N1CCCC1,BUMVAQBYPVEFGZ-UHFFFAOYSA-N
31532
+ rxn:2:113415:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NC1(C2CCCO2)CCOCC1,MFFRKOLAHILXJD-UHFFFAOYSA-N
31533
+ rxn:2:113527:130197,CCC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)c1ccc(N2CCN(C)CC2)nc1C,UQQSBUQCJWZSOM-UHFFFAOYSA-N
31534
+ rxn:2:113994:139138,CSc1ccc(CN2CCC(NC3CC4CCC3(CS(=O)(=O)[O-])C4(C)C)CC2)cc1,XPVAHHJAPZCRRJ-UHFFFAOYSA-M
31535
+ rxn:2:114498:127327,CCC(CN1CCC(N(C)C)CC1)NCCCC1CCC(c2ccccn2)CC1,IZZCKZQZTWFVIQ-UHFFFAOYSA-N
31536
+ rxn:2:114502:136378,COCC#Cc1cccc(CNC2CCN(CCOS(C)(=O)=O)CC2)n1,PIHQQAPLGNKYIH-UHFFFAOYSA-N
31537
+ rxn:2:115428:125530,COC1C(NC2CCCC2c2ccc(C(C)(C)C)cc2)COC12CCC2,BJFXMWOILDIINE-UHFFFAOYSA-N
31538
+ rxn:2:115520:125295,O=S(=O)(F)CC1CC(NCCc2ncc(C3C4CC5CC(C4)CC3C5)[nH]2)C1,RVVYLWXWQBVBQO-UHFFFAOYSA-N
31539
+ rxn:2:115807:143784,CCC(Nc1cccnc1N1CCC(C(C)(F)F)CC1)c1ccc2oc(=O)c(=O)n(OCC(C)C)c2c1,JPMSPPVINGMBIQ-UHFFFAOYSA-N
31540
+ rxn:2:116102:165217,Cc1[nH]c(C2CCC(NC3COc4cccc(-c5cnn(S(C)(=O)=O)c5)c43)CC2)nc1C1CCCC1,ZBAYHFDDGKJBSL-UHFFFAOYSA-N
31541
+ rxn:2:118993:170234,CCCC(C(NC1CCN([C@]2(C)CC[C@@H](OC)CC2)CC1)c1cccc2ccccc12)N1CCCC1,WYNNQFXCDXYDDQ-LPWDPNAJSA-N
31542
+ rxn:2:119334:126600,Cc1ccc(C(C)NCc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)c(OS(=O)(=O)F)c1,QACRWCUXYLQIKL-UHFFFAOYSA-N
31543
+ rxn:2:119548:139138,CN(Cc1ccccc1CNC1CC2CCC1(CS(=O)(=O)[O-])C2(C)C)C1CCSC1,DSLXOROYUTVSAG-UHFFFAOYSA-M
31544
+ rxn:2:121127:171582,CCCC(C(Nc1ccc(OCC2CCCO2)nn1)c1ccc2c(c1)CCCC2)N1CCCC1,ZVGSRCSUFYVHKO-UHFFFAOYSA-N
31545
+ rxn:2:121864:136378,CCOc1ncc(C2C(CNC3CCN(CCOS(C)(=O)=O)CC3)C2(F)F)cn1,BIERZPVOYKEKQU-UHFFFAOYSA-N
31546
+ rxn:2:122613:139138,COc1ccc(CNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)cc1CN1CCOCC1,LQSPTVWRRHFUTD-UHFFFAOYSA-M
31547
+ rxn:2:123858:154947,CCC1CCCC(n2cnc(NC(CN3CCC(N(C)C)CC3)c3c[nH]c4ccccc34)n2)C1,AYZQCXILAZUGTM-UHFFFAOYSA-N
31548
+ rxn:2:123873:171582,CCCC(C(Nc1cc(CC)ccc1N1CCCCC1)c1ccc2c(c1)CCCC2)N1CCCC1,GTTFASMBSQFQTK-UHFFFAOYSA-N
31549
+ rxn:2:125848:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cc(CN(C)C4CCCCC4)on3)C2(F)F)nc1,KGNCMDGLEPCOID-UHFFFAOYSA-N
31550
+ rxn:2:126170:162893,CCCC(C(Nc1[nH]nc(C2CCC2)c1-c1ccc(CC)cc1)c1ccc2c(c1)CCC2)N1CCCC1,MBMXWGAKPJPQHW-UHFFFAOYSA-N
31551
+ rxn:2:127586:126170,CCCC(C(Nc1ccc(OCC2CCC2)c(C)c1)c1ccc2c(c1)CCC2)N1CCCC1,CXWSTGKULIFEIR-UHFFFAOYSA-N
31552
+ rxn:2:131626:139138,CC(CNC1CC2CCC1(CS(=O)(=O)[O-])C2(C)C)(CC1COC1)c1ccco1,OYZRBUKSLBAGKE-UHFFFAOYSA-M
31553
+ rxn:2:132288:170379,CCCOC1CCCN(C2CCCCC2NC(c2ccc(-c3cccc4[nH]ncc34)cc2)C(C)C2CC2)C1,UVUCFGDQBFVDMB-UHFFFAOYSA-N
31554
+ rxn:2:132288:173115,CCCOC1CCCN(C2CCCCC2NC(c2ccc(C)cc2)c2ccc3c(c2)CCCC3)C1,WCNVVIUOVLDXAD-UHFFFAOYSA-N
31555
+ rxn:2:133551:126170,CCCC(C(Nc1nccnc1OC1CCCC1)c1ccc2c(c1)CCC2)N1CCCC1,ASXYAKUVJNQIHQ-UHFFFAOYSA-N
31556
+ rxn:2:134081:149840,CCCC1CCC(Nc2cccc(-c3cn(CC4(F)CCC4)nn3)c2)C(CN(C)CC)C1,DUHMIOCDVGSQON-UHFFFAOYSA-N
31557
+ rxn:2:134501:133491,CCCCN1CCCC1c1cccnc1NC(c1ccccc1)C(C)N1CCC(CC)CC1,YLQAFYKEAUIREJ-UHFFFAOYSA-N
31558
+ rxn:2:135584:139138,COc1ccccc1C1(CNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)COC1,SEGXIFJEIZCITK-UHFFFAOYSA-M
31559
+ rxn:2:136108:126600,Cc1ccc(C(C)NCCc2nncn2C2C3CC4CC(C3)CC2C4)c(OS(=O)(=O)F)c1,FWLFQODTFFVCLG-UHFFFAOYSA-N
31560
+ rxn:2:136217:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC1(c3ccsc3)CCOCC1)C2,HSVZYXZWCSBFIQ-UHFFFAOYSA-M
31561
+ rxn:2:136378:131102,COc1ccncc1C(F)(F)CNC1CCN(CCOS(C)(=O)=O)CC1,PSOWYVRFIHDCQH-UHFFFAOYSA-N
31562
+ rxn:2:136378:131608,COc1ccc2c(c1)C(NC1CCN(CCOS(C)(=O)=O)CC1)C(F)CC2,VXFWKLDPHVPXPB-UHFFFAOYSA-N
31563
+ rxn:2:136378:134924,CCOc1ccc(C2C(CNC3CCN(CCOS(C)(=O)=O)CC3)C2(F)F)cn1,LINZPIORSFMYPH-UHFFFAOYSA-N
31564
+ rxn:2:136378:147135,Cc1ccc2ccc(C(CNC3CCN(CCOS(C)(=O)=O)CC3)C3CC3)nc2c1,AQRDJNQEZZBENY-UHFFFAOYSA-N
31565
+ rxn:2:136378:152346,COc1ncccc1-n1ncc(CNC2CCN(CCOS(C)(=O)=O)CC2)c1C1CC1,YMZJGGMFQBYZSG-UHFFFAOYSA-N
31566
+ rxn:2:137038:133816,CC1(C)Cc2ccc(C(C)(C)C)cc2C(NC2CCCC3(COC3)C2)C1,PCLLOQSEMNXQKE-UHFFFAOYSA-N
31567
+ rxn:2:137807:169615,CCCCSC(=N)C(F)(F)c1ccc2c(c1)C(Nc1nc(=O)nc(C3CCCCS3)[nH]1)CC2,YMIQKQLPWNUQBE-UHFFFAOYSA-N
31568
+ rxn:2:137842:152149,CCC1CCC(CNC2CCc3ccc(-c4ncccc4C4CC4)cc32)C(OC2CCC2)C1,BGHJOYLJHLYDNK-UHFFFAOYSA-N
31569
+ rxn:2:137912:140192,CC(=O)c1cn([C@H]2C[C@H](CSC(C)NCC(F)(F)CN3CCOCC3)C2)nn1,DDXMIHHJCJCMLA-KURUOMIPSA-N
31570
+ rxn:2:138126:161479,CC(CCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1)NCC(F)(F)CN1CCCSCC1,WZTYXUMXFCZBMD-UHFFFAOYSA-N
31571
+ rxn:2:138546:130197,CCC(Nc1ccc(N2CCC(N(C)C)CC2)cn1)c1ccc(N2CCN(C)CC2)nc1C,IDFHULPWMIDGEN-UHFFFAOYSA-N
31572
+ rxn:2:138546:164290,Cc1[nH]c2ccccc2c1C(CN1CCN(C)CC1)Nc1ccc(N2CCC(N(C)C)CC2)cn1,STUGOWSLWOVSRM-UHFFFAOYSA-N
31573
+ rxn:2:139310:145413,CC(NCC1CC(OS(C)(=O)=O)C1)c1cccc(-c2ccc(N3CCN(C)CC3)nc2)n1,AFZWOFHVDVKHMJ-UHFFFAOYSA-N
31574
+ rxn:2:139310:146246,CC(NCC1CC(OS(C)(=O)=O)C1)c1ccnc(-c2ccc(OC3CCOCC3)nc2)c1,GQYGGXJBZCYLLT-UHFFFAOYSA-N
31575
+ rxn:2:139310:162854,CC(NCC1CC(OS(C)(=O)=O)C1)c1ccc(-c2ccc(N3CCN(C)CC3)nc2)cn1,MRQJOXZWAHRPOW-UHFFFAOYSA-N
31576
+ rxn:2:140012:118545,COC1CCOC2(CCN(CCCNC(c3ccc4cc[nH]c4n3)C(C)C)C2)C1,SZECWFLAFPGMBO-UHFFFAOYSA-N
31577
+ rxn:2:140012:153195,COC1CCOC2(CCN(CCCNC(C)c3csc(CS(=O)(=O)c4ccccn4)n3)C2)C1,LIKYQAYDKUMNGV-UHFFFAOYSA-N
31578
+ rxn:2:140012:164211,CCCC(NCCCN1CCC2(CC(OC)CCO2)C1)c1ccc2oc(-c3ccncc3)nc2c1,PEMXWURUZSXCOH-UHFFFAOYSA-N
31579
+ rxn:2:140012:166811,CCC(NCCCN1CCC2(CC(OC)CCO2)C1)c1ccc(-c2ccc(C)cn2)cc1,NXYLQMWGQHYXBA-UHFFFAOYSA-N
31580
+ rxn:2:140012:168973,CCCC(NCCCN1CCC2(CC(OC)CCO2)C1)c1ccc(-c2cc3cc[nH]c3nc2C)cc1,WXNYWQWTCCMMBT-UHFFFAOYSA-N
31581
+ rxn:2:140012:170731,CCCC(NCCCN1CCC2(CC(OC)CCO2)C1)c1ccc(-c2nccc3cc[nH]c23)cc1,SJHLVPSMAUDVGB-UHFFFAOYSA-N
31582
+ rxn:2:140012:172581,COC1CCOC2(CCN(CCCNC(c3ccc(-c4cc5cc[nH]c5nc4C)cc3)C(C)C)C2)C1,FVJJMADTFOCBNF-UHFFFAOYSA-N
31583
+ rxn:2:140175:139138,CC1CCN(C(c2cccs2)C(C)NC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)CC1,HQPUXVICAQTPOT-UHFFFAOYSA-M
31584
+ rxn:2:141402:159916,COc1ccc(C(NCC(F)(F)COS(C)(=O)=O)C23CN4CN(CN(C4)C2)C3)cc1,IJRURBQIKKYPJL-UHFFFAOYSA-N
31585
+ rxn:2:141632:126600,Cc1ccc(C(C)NCC2(N3CCOCC3)CCSC2)c(OS(=O)(=O)F)c1,XRXOATYZNGHFIC-UHFFFAOYSA-N
31586
+ rxn:2:142045:143818,Cc1nnc(CC2CC(NC(C)CC(c3ccc4[nH]c(=O)[nH]c4c3)N(C)C)C2)n1C1CCCC1,GHBSMYFMHUPDJY-UHFFFAOYSA-N
31587
+ rxn:2:142442:126170,CCCC(C(NCC1(c2nccc3cc(OC)ccc23)CCC1)c1ccc2c(c1)CCC2)N1CCCC1,UNUIAFALCWDQJC-UHFFFAOYSA-N
31588
+ rxn:2:142888:156384,CCCCCC#Cc1cnc2nc(NC3CC4(CCC(F)(F)CC4)Oc4cc(OC)ccc43)sc2n1,DLRULQPXIYXFLD-UHFFFAOYSA-N
31589
+ rxn:2:144011:171582,CCCC(C(NC1(c2nc3ccccc3[nH]2)CCC(CC)CC1)c1ccc2c(c1)CCCC2)N1CCCC1,GASRQOJKELDSQV-UHFFFAOYSA-N
31590
+ rxn:2:144205:171582,CCCC(C(Nc1n[nH]c(C2CC2)c1-c1ccc(CC)cc1)c1ccc2c(c1)CCCC2)N1CCCC1,IRTYBYHIELERLW-UHFFFAOYSA-N
31591
+ rxn:2:144454:171582,CCCC(C(Nc1c2c(nc3ccc(OC)cc13)CCCCC2)c1ccc2c(c1)CCCC2)N1CCCC1,QQZNYLIAHNFINY-UHFFFAOYSA-N
31592
+ rxn:2:148511:171582,CCCC(C(NC1CCCc2cc(OCc3ncon3)ccc21)c1ccc2c(c1)CCCC2)N1CCCC1,FWWXHLJLMCRZAO-UHFFFAOYSA-N
31593
+ rxn:2:150817:126170,CCCC(C(NCc1nn2c(c1-c1ccc(OC)cc1)CCC2)c1ccc2c(c1)CCC2)N1CCCC1,GZAMIUONTJHPNT-UHFFFAOYSA-N
31594
+ rxn:2:151424:171582,CCCC(C(Nc1cn(-c2ccc(CC)cc2)nc1C1CCC1)c1ccc2c(c1)CCCC2)N1CCCC1,VVPQBZAGEJMZCJ-UHFFFAOYSA-N
31595
+ rxn:2:155852:126170,CCCC(C(Nc1nc2ccc(OC3CCCC3)cc2s1)c1ccc2c(c1)CCC2)N1CCCC1,CLDDMHIKARJMSI-UHFFFAOYSA-N
31596
+ rxn:2:157407:155396,CC(=O)c1ccc(C2C(CSC(C)NC3(c4c[nH]c5nc(C)c(C)nc45)CCCCC3)C2(F)F)nc1,HNFITDJNALYRBD-UHFFFAOYSA-N
31597
+ rxn:2:163507:172704,CCOc1c(OC)[nH]c2nc(NC(C)c3cncc(C(F)(F)C(=N)SC4CCCC4)c3)nn2c1=O,RQEIHHNGHROUAQ-UHFFFAOYSA-N
31598
+ rxn:2:163833:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3c(N(C)C4CCCC4)ccc4scnc34)C2(F)F)nc1,RUUJUDZLZFVMIG-UHFFFAOYSA-N
31599
+ rxn:2:164144:171582,CCCC(C(Nc1[nH]nc(C)c1-c1ccc(OCC)cc1C)c1ccc2c(c1)CCCC2)N1CCCC1,UAXQEHUCKTXYHR-UHFFFAOYSA-N
31600
+ rxn:2:167182:171582,CCCC(C(Nc1cn(-c2ccc(CC)cc2)nc1C1CC1)c1ccc2c(c1)CCCC2)N1CCCC1,VZKJIEUNXWTWFV-UHFFFAOYSA-N
31601
+ rxn:2:167459:126170,CCCC(C(Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1)c1ccc2c(c1)CCC2)N1CCCC1,GBIHGCBTGKQGBV-UHFFFAOYSA-N
31602
+ rxn:2:167751:172704,COc1cc(OC)c(-c2[nH]ncc2NC(C)c2cncc(C(F)(F)C(=N)SC3CCCC3)c2)c(OC)c1,GZUKGMLBGHKXTN-UHFFFAOYSA-N
31603
+ rxn:2:66038:157069,COc1cc(-c2ccnc(OC3CC3)c2)cnc1C(C)NC1CCC(OS(C)(=O)=O)CC1,IBVQYWZUABPCIN-UHFFFAOYSA-N
31604
+ rxn:2:66060:109579,CCCCC1CCC(c2cc(NC3CCC(c4cccc(C)c4)(N(C)C)CC3)[nH]n2)CC1,GFFXSYRCFJQDEL-UHFFFAOYSA-N
31605
+ rxn:2:66216:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCC(c1cccs1)N1CCOCC1)C2,PPQMEFNXNBUUNQ-UHFFFAOYSA-M
31606
+ rxn:2:66318:172108,CCCC(NC1CCN(CC2(F)CCSCC2)CC1)c1ccc(-c2[nH]nc3cc(OC)ccc23)cc1,UYEGWIKDSYRIHE-UHFFFAOYSA-N
31607
+ rxn:2:66678:73124,CC(=O)c1cncc(C#CCCSC(C)Nc2nccnc2OCCN2CCOCC2)c1,GBJACYQXDFBOGW-UHFFFAOYSA-N
31608
+ rxn:2:66790:95986,CC#CC1(F)CC(NC(c2ccc(CN3CCCC3)cc2)C2CCC2)C1,ZTRNNYOBINBTCD-UHFFFAOYSA-N
31609
+ rxn:2:66851:123260,CCOC1CCCN(c2[nH]c(C)nc2NC2CCC(c3ccccn3)(N(C)C)CC2)C1,BVPNGFQVIQXVKU-UHFFFAOYSA-N
31610
+ rxn:2:66913:168973,CCCC(NCCN1CCC2(CC(OC)CCO2)C1)c1ccc(-c2cc3cc[nH]c3nc2C)cc1,VHOITKLPRIGXBR-UHFFFAOYSA-N
31611
+ rxn:2:66991:126170,CCCC(C(NC1CN(Cc2ccc(OC)cc2)C1)c1ccc2c(c1)CCC2)N1CCCC1,VPGCTZSYHNZVCS-UHFFFAOYSA-N
31612
+ rxn:2:67477:126170,CCCC(C(Nc1ccnc(OC2CCCC2)c1)c1ccc2c(c1)CCC2)N1CCCC1,MUJAPZGQPMYZHS-UHFFFAOYSA-N
31613
+ rxn:2:68220:88564,CC12COC3(S(=O)(=O)[O-])C1CCC2(C)C3NCC1CC(C[Si](C)(C)C)C1,BOLIBDBEEZSMCW-UHFFFAOYSA-M
31614
+ rxn:2:68426:73038,CCC(Nc1ncn(COC2CCCC2)n1)c1cnc(N2CCN(CC)CC2)cc1C,XPGBXKCUVBTIPS-UHFFFAOYSA-N
31615
+ rxn:2:68654:165217,COC1CCC(N2CCC(NC3COc4cccc(-c5cnn(S(C)(=O)=O)c5)c43)CC2)CC1,HZSISZUPWCQDKN-UHFFFAOYSA-N
31616
+ rxn:2:69724:126600,Cc1ccc(C(C)NC2CCOC3(CCCN(C)C3)C2)c(OS(=O)(=O)F)c1,LMZPOJUXYFMGGJ-UHFFFAOYSA-N
31617
+ rxn:2:70561:126600,Cc1ccc(C(C)NCC(CN2CCCC2)C2CC2)c(OS(=O)(=O)F)c1,FJXQEWKRHPLAHL-UHFFFAOYSA-N
31618
+ rxn:2:70683:134280,COCc1cc(OS(=O)(=O)F)ccc1NC1CCOC12CCS(=O)(=O)CC2,GVELCIJRCGWHFX-UHFFFAOYSA-N
31619
+ rxn:2:71152:107617,CCOC1CCN(CC(NC2(c3n[nH]c(C4CC4)n3)CCC(CC)CC2)c2ccccc2)CC1,FATKFJSSVATBIL-UHFFFAOYSA-N
31620
+ rxn:2:71614:136378,COCC#Cc1cc(CNC2CCN(CCOS(C)(=O)=O)CC2)ccn1,YOARMARMMUVJGA-UHFFFAOYSA-N
31621
+ rxn:2:73164:147764,CCCCCC1CCC(NCC(c2ccc3[nH]c(C4CC4)nc3c2)N(C)C)CC1,IDGZNCWKNUYFJF-UHFFFAOYSA-N
31622
+ rxn:2:73538:76140,CC#CCC(NC1CCC(C2CCC(C)(C)CC2)CC1)c1ccccc1C,NFGOILRJXYEJTQ-UHFFFAOYSA-N
31623
+ rxn:2:73538:77940,CC#CCC(NC1CCC([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1)c1ccccc1C,FEOBGPNFIIYTSF-YKASGRDRSA-N
31624
+ rxn:2:74153:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cccnc3N3CCC(N(C)C)CC3)C2(F)F)nc1,MUTUHCFKCQYJBK-UHFFFAOYSA-N
31625
+ rxn:2:74888:159435,CC(NCC(C1CCOC1)N1CCC(N(C)C)CC1)c1ccc(-n2ccc3nnsc3c2=O)cc1,KUOMYSJYQYSRTF-UHFFFAOYSA-N
31626
+ rxn:2:75173:78054,CCCC1CCC(NC2(c3cccc(C4CCOCOC4)c3)CC2)C(OC)C1,ZBNBVHCOIYJBDN-UHFFFAOYSA-N
31627
+ rxn:2:75655:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCC(CN1CCOCC1)c1cccs1)C2,BTOOEZBMVIKOSQ-UHFFFAOYSA-M
31628
+ rxn:2:75815:126170,CCCC(C(NC1CCCN(Cc2ccc(OC)cc2)C1)c1ccc2c(c1)CCC2)N1CCCC1,FGWGUJIIVIXCIP-UHFFFAOYSA-N
31629
+ rxn:2:76179:152258,CCC(NCCC[C@H]1CC[C@@H](OC)CC1)c1cccc(-c2cnc(N3CCOCC3)nc2)c1,FQEHHMMZNJBATR-OILLYGADSA-N
31630
+ rxn:2:76179:157142,CO[C@H]1CC[C@@H](CCCNC(c2ccccc2)c2ccc(N3CCOCC3)nc2C)CC1,PVKMDRHZEJTLPM-PAZKDMBFSA-N
31631
+ rxn:2:76179:169347,CO[C@H]1CC[C@@H](CCCNC2CCCc3cc(-c4cccnc4OC(C)(C)C)ccc32)CC1,JVHHHTZRGPENPJ-PMYCBEDMSA-N
31632
+ rxn:2:76179:169450,CCC(C)c1ccccc1-c1cnn(C2CCC(NCCC[C@H]3CC[C@@H](OC)CC3)CC2)c1,XGZUYOXFJSQFSA-XMAXKRQCSA-N
31633
+ rxn:2:76179:78215,CO[C@H]1CC[C@@H](CCCNC2CCN(c3ccc4c(c3)OCO4)C2(C)C)CC1,ZZZGFJVFSHKFIB-RYKNDIGVSA-N
31634
+ rxn:2:76179:80088,CO[C@H]1CC[C@@H](CCCNC(CC2=NCCO2)c2ccc3c(c2)OCO3)CC1,JSYZIGRZKXOZIW-TWJQXLOASA-N
31635
+ rxn:2:76519:155396,CC(=O)c1ccc(C2C(CSC(C)NC3(C)CN(C)CCN(C)C3)C2(F)F)nc1,YLIVXGIMLXYOQT-UHFFFAOYSA-N
31636
+ rxn:2:76532:118545,COC1CCOC2(CCN(CCCNC(c3ccc4cc[nH]c4n3)C(C)C)CC2)C1,KSTPLOIELZCTCR-UHFFFAOYSA-N
31637
+ rxn:2:76532:142615,CCC(NCCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-n2nnnc2-c2ccccn2)cc1,AMPFPGOTLVXNOU-UHFFFAOYSA-N
31638
+ rxn:2:76532:150062,COC1CCOC2(CCN(CCCNC(Cc3nc4ccccc4o3)c3sccc3C)CC2)C1,SGAGVCRQELZBLA-UHFFFAOYSA-N
31639
+ rxn:2:76532:158132,CCSc1ccc(-c2cnc(C(C)NCCCN3CCC4(CC3)CC(OC)CCO4)[nH]2)cc1,FTXDEVCNMLVMMK-UHFFFAOYSA-N
31640
+ rxn:2:76532:158347,CCC(NCCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2c[nH]nc2C)cc1C,CABZSNXDBDZNSC-UHFFFAOYSA-N
31641
+ rxn:2:76532:158674,CCC(NCCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2ccn(C3COC3)n2)cc1,IQKYRBAKBLNDAY-UHFFFAOYSA-N
31642
+ rxn:2:76532:160246,COC1CCOC2(CCN(CCCNC(Cc3nc4ccccc4o3)c3cc(C)ccc3C)CC2)C1,MLHXRBVBUFPKIJ-UHFFFAOYSA-N
31643
+ rxn:2:76532:161081,CCC(NCCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2ccc(-c3nnn(C)n3)nc2)cc1,LWJQAGQAQQTWPL-UHFFFAOYSA-N
31644
+ rxn:2:76532:162116,CCC(NCCCN1CCC2(CC1)CC(OC)CCO2)c1c(-c2ccncc2)noc1C,LSAJATJMYPPNSE-UHFFFAOYSA-N
31645
+ rxn:2:76532:162251,COC1CCOC2(CCN(CCCNC(c3ccc4c(c3)OCCO4)c3ccccn3)CC2)C1,MGIRHNFVZWCUSI-UHFFFAOYSA-N
31646
+ rxn:2:76532:166812,COC1CCOC2(CCN(CCCNC(Cc3nc4ccccc4o3)c3ccccc3C)CC2)C1,SYHZTBLQXZLJJP-UHFFFAOYSA-N
31647
+ rxn:2:76532:170209,COC1CCOC2(CCN(CCCNC(Cc3ccc4ccccc4n3)c3sccc3C)CC2)C1,APIGMLLAGMFWAW-UHFFFAOYSA-N
31648
+ rxn:2:76532:171290,COC1CCOC2(CCN(CCCNC(CSc3nc4ccccc4[nH]3)c3ccc(C)cc3C)CC2)C1,XVVAMNRKRCGWMD-UHFFFAOYSA-N
31649
+ rxn:2:76532:172281,COC1CCOC2(CCN(CCCNC(Cc3nc4ccccc4s3)c3sccc3C)CC2)C1,OOOJGEVLXVMLES-UHFFFAOYSA-N
31650
+ rxn:2:76532:172581,COC1CCOC2(CCN(CCCNC(c3ccc(-c4cc5cc[nH]c5nc4C)cc3)C(C)C)CC2)C1,CXKSEBJRFXBSAR-UHFFFAOYSA-N
31651
+ rxn:2:76532:173192,CCCC(NCCCN1CCC2(CC1)CC(OC)CCO2)c1ccc(-c2ccc3cc[nH]c3c2C)cc1,HLMAHBFFHNPFPF-UHFFFAOYSA-N
31652
+ rxn:2:76532:84592,CCCc1ccc(C(NCCCN2CCC3(CC2)CC(OC)CCO3)c2cccnc2)cc1,ABJQGNOGWRYOPD-UHFFFAOYSA-N
31653
+ rxn:2:76659:109579,CCCCC1CCC(c2cc(NC(c3cc(C)ccc3OC(C)C)C3CC3)[nH]n2)CC1,NDWNRCQJANOVMZ-UHFFFAOYSA-N
31654
+ rxn:2:77349:102793,CC(CC(C)(C)S(=O)(=O)c1cccs1)NOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,KTKPORRUTDOOAN-XQJIBGEZSA-N
31655
+ rxn:2:77361:139138,CC1CCCCN1Cc1ccc(C#CCNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)cc1,KIJCEMHUTUIBGD-UHFFFAOYSA-M
31656
+ rxn:2:77965:155396,CC(=O)c1ccc(C2C(CSC(C)NCC34COCCN3CCOC4)C2(F)F)nc1,BPPCJUJWFWFBFG-UHFFFAOYSA-N
31657
+ rxn:2:78113:103149,CN1[C@@H]2CC[C@H]1CC(NCC(C)(C)N1CCCCCC1)C2,FNKRTBALMYLELS-ALOPSCKCSA-N
31658
+ rxn:2:79025:168837,Cc1cc2c(cc1-c1cnn(S(C)(=O)=O)c1)C(Nc1cc(N3CCN(C4CCCC4)CC3)ncn1)CC2,DHQZWWVNDPFKOX-UHFFFAOYSA-N
31659
+ rxn:2:79917:136205,CC(=O)c1cn(C2CCC2SC(C)NCC(F)(F)CN2CCSC(C)CC2)nn1,FCEUVSCCAAZMOW-UHFFFAOYSA-N
31660
+ rxn:2:79966:143973,CN1CCCC(c2ccnc(C3(NC4CCN(C5=NS(=O)(=O)c6ccccc65)CC4)CC3)n2)C1,IYRYQZPFHXDRGU-UHFFFAOYSA-N
31661
+ rxn:2:80311:161239,COc1cccc(C(CSc2n[nH]c(=O)[nH]c2=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)c1,FUVWONDMYAIPGP-UHFFFAOYSA-N
31662
+ rxn:2:80429:152541,CC(CC(C)(C)n1[se]c2cccnc2c1=O)NCC(F)(F)CN1CC(C)SC(C)C1,LWZXAINRCKPIDK-UHFFFAOYSA-N
31663
+ rxn:2:80483:143818,COCC12CCC(NC(C)CC(c3ccc4[nH]c(=O)[nH]c4c3)N(C)C)(CC1)CC2,DQEWOGQFESEAQW-UHFFFAOYSA-N
31664
+ rxn:2:80875:136378,COCC#Cc1cncc(CNC2CCN(CCOS(C)(=O)=O)CC2)c1,NGEXYPDZKZBZGL-UHFFFAOYSA-N
31665
+ rxn:2:82725:126076,CCCCC(NC1CCC(C(c2cccnc2)N(C)C)CC1)c1ccc2c(c1)CCCC2,REUCIVOKNZCFQT-UHFFFAOYSA-N
31666
+ rxn:2:84269:126600,Cc1ccc(C(C)NCCN2CCN(C3CCN(C)CC3)CC2)c(OS(=O)(=O)F)c1,SFRYZWXLWXZMPT-UHFFFAOYSA-N
31667
+ rxn:2:84594:125860,CN(C1CCC(NC2CC3CCCC2C3)CC1)C(C)(C)C,VQITVDTUSZEHCK-UHFFFAOYSA-N
31668
+ rxn:2:84594:81805,CN(C1CCC(N[C@H]2CC[C@@H]3CCC[C@@H]32)CC1)C(C)(C)C,CIDGHGDKTJEBBJ-FHZKDXSVSA-N
31669
+ rxn:2:84594:96410,CN(C1CCC(N[C@H]2[C@@H]3CCCC[C@@H]32)CC1)C(C)(C)C,KUNMRPSZCGRLSV-NDQLQDMOSA-N
31670
+ rxn:2:84594:97288,CN(C1CCC(NC2CC3CCC(C2)N3C2CCC2)CC1)C(C)(C)C,RPISYMIWKKZGBV-UHFFFAOYSA-N
31671
+ rxn:2:85455:134307,CCCC(Nc1ccn(C2CCC(F)C2)n1)C1CCCCN1CC1CC1,QSKKSMMSSAGJIC-UHFFFAOYSA-N
31672
+ rxn:2:85945:168837,Cc1cc2c(cc1-c1cnn(S(C)(=O)=O)c1)C(NC1CCC(c3nncn3C3CCCC3)CC1)CC2,PTBMBEOJQMQSTG-UHFFFAOYSA-N
31673
+ rxn:2:86111:171582,CCCC(C(Nc1cccc(OC2CCC2)n1)c1ccc2c(c1)CCCC2)N1CCCC1,FSUBMJUGTHEWHC-UHFFFAOYSA-N
31674
+ rxn:2:87240:73038,CCC(Nc1cc(N2CCC(OC)CC2)nc(C)n1)c1cnc(N2CCN(CC)CC2)cc1C,GUVJKRPMEKMCLC-UHFFFAOYSA-N
31675
+ rxn:2:87274:136378,CC#CCOc1ncccc1CNC1CCN(CCOS(C)(=O)=O)CC1,IPYPAMALSHKDEQ-UHFFFAOYSA-N
31676
+ rxn:2:87384:105657,CN(C1CC(NC2C[C@H]3CC[C@H]3C2)C12CCC2)C(C)(C)C,ZBYXVKBUDPMAHP-JJXSXHAKSA-N
31677
+ rxn:2:88214:118146,CCCC1CCC(C2CCC(NC3(c4ccccc4)CC[Si](C)(C)CC3)CC2)CC1,WZCWTWSCZVLYDA-UHFFFAOYSA-N
31678
+ rxn:2:88937:109592,CC1CC(C(C)NC2CCCC2N(C)C)CC(C)(C)C1,SLYBDOOFGRXHEK-UHFFFAOYSA-N
31679
+ rxn:2:89089:111495,O=S(=O)(F)c1ccc(C2CC2CCNC2CCC(c3ncc(C4CCC4)[nH]3)CC2)cc1,TWWIPKICPZTOPO-UHFFFAOYSA-N
31680
+ rxn:2:89309:136378,CC(NC1CCN(CCOS(C)(=O)=O)CC1)c1ccc(OCC2CC2)cn1,RSNCHLNYUKNRAS-UHFFFAOYSA-N
31681
+ rxn:2:91059:140192,CC(=O)c1cn([C@H]2C[C@@H](CSC(C)NCC(F)(F)CN3CCOCC3)C2)nn1,DDXMIHHJCJCMLA-MQVJKMGUSA-N
31682
+ rxn:2:92785:137038,CC1(C)Cc2ccc(C(C)(C)C)cc2C(NC2C3CCOC3C23CCC3)C1,PLNDYGDFVZTNMM-UHFFFAOYSA-N
31683
+ rxn:2:93771:126170,CCCC(C(NC(c1cccnc1)C1CC(OC)C1)c1ccc2c(c1)CCC2)N1CCCC1,NQZFZGNYBPOAGY-UHFFFAOYSA-N
31684
+ rxn:2:93952:166817,CCC(COC1CCCC(C)C1)NC1CCN(C2Cc3cccc4cccc2c34)CC1,YELYDEXNJOAWTD-UHFFFAOYSA-N
31685
+ rxn:2:94006:101165,CCC[C@H]1CC[C@H](c2ccc(C(C)Nc3cnc(OCC4CCCN(C5CC5)C4)nc3)cc2)CC1,KVXOPPMAPVJURH-RHMIKRRMSA-N
31686
+ rxn:2:95064:73401,CCC1CCC(C2CCC(NC3c4ccccc4CC3(C)C)CC2)CC1,XEISMQVCGGFKRS-UHFFFAOYSA-N
31687
+ rxn:2:95500:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cn(CC4CCOC4)c(=O)[nH]c3=O)C2(F)F)nc1,SHGYJQPVMKFFPU-UHFFFAOYSA-N
31688
+ rxn:2:95561:103947,CN1[C@H]2CCC(NCC3CCCCN3C(C)(C)C)[C@@H]1CC2,JVOIKVAKXBGKOF-OTBWCIGPSA-N
31689
+ rxn:2:95572:171582,CCCC(C(Nc1cnc(OC2CCCC2)s1)c1ccc2c(c1)CCCC2)N1CCCC1,GXNFTRCQTPLEGT-UHFFFAOYSA-N
31690
+ rxn:2:95669:126600,COCCN1CCOC(CNC(C)c2ccc(C)cc2OS(=O)(=O)F)CC1,RPKWTQNKCGKFAK-UHFFFAOYSA-N
31691
+ rxn:2:95986:102560,CC#CC1(F)CC(NC(c2cccc(CN3CCSCC3)c2)C2CC2)C1,KBAFWYRGKGZKOP-UHFFFAOYSA-N
31692
+ rxn:2:95986:122663,CC#CC1(F)CC(NC(c2ccc(CN3CCCCC3)cc2)C2CC2)C1,PNFGZACCZZIDEN-UHFFFAOYSA-N
31693
+ rxn:2:96022:126600,Cc1ccc(C(C)NC2CCN(C3CCSCC3)CC2)c(OS(=O)(=O)F)c1,GCVASHRTBSBRCZ-UHFFFAOYSA-N
31694
+ rxn:2:96023:126170,CCCC(C(NC1CCCc2c1ccn2C1CCC(CC)CC1)c1ccc2c(c1)CCC2)N1CCCC1,ABMBEZNFQFSJNA-UHFFFAOYSA-N
31695
+ rxn:2:96023:171582,CCCC(C(NC1CCCc2c1ccn2C1CCC(CC)CC1)c1ccc2c(c1)CCCC2)N1CCCC1,BKCSHTFZPGAREQ-UHFFFAOYSA-N
31696
+ rxn:2:96499:109800,CCC(C(N[C@H]1CC[C@@H](OC)CC1)c1ccccc1)N1CCCOCC1,BMNZXOGTHANZHA-FDRBHKFBSA-N
31697
+ rxn:2:97746:171290,CCCOC1CCC(N2CCC(NC(CSc3nc4ccccc4[nH]3)c3ccc(C)cc3C)CC2)CC1,PMWIDGINCQMVMV-UHFFFAOYSA-N
31698
+ rxn:2:97754:73038,CCOCC1CCN(c2ccccc2NC(CC)c2cnc(N3CCN(CC)CC3)cc2C)C1,NKOAFAVGUSEWEG-UHFFFAOYSA-N
31699
+ rxn:2:97909:169584,CCN1CCCC1c1n[nH]c2c1C(NC(C)c1cccc(-c3cnc(OCC(C)C)c(C)c3)c1)CCC2,AXBZEBSWQQVPSW-UHFFFAOYSA-N
31700
+ rxn:2:98467:139138,CC1CCN(CC(NC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)c2cccs2)CC1,FTJINMVBJOBNTH-UHFFFAOYSA-M
31701
+ rxn:2:98694:144596,CCO[C@H]1CC[C@](C)(N2CCC(NC(c3ccc4c(c3)OCO4)c3nccn3CC)CC2)CC1,VAMNNJDIONIECK-DAEBXUFFSA-N