Molecule Details

MAR-TRE-e82e6c98-55 View Submission
COC(=O)CC1(NC(=O)c2cncnc2)CCOC1
Molecular Properties
SMILES:
COC(=O)CC1(NC(=O)c2cncnc2)CCOC1
MW: 265.11
Fraction sp3: 0.5
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 90.41
cLogP: -0.07
Covalent Warhead: ✗
Covalent Fragment: ✗

Ester

Long aliphatic chain

COC(=O)CC1(NC(=O)c2cncnc2)CCCOC1

MAR-TRE-e82e6c98-1
0.776

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.423

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.423

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CSc1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-92684b97-19
0.419

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COCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-2
0.418

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O=C(NC1(c2nnn[nH]2)CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-76
0.417

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COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.412

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CS(=O)(=O)c1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-66ac689e-5
0.408

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.408

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Cc1csc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-66
0.405

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.403

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.397

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CCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-79
0.390

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Cc1cc(C2(NC(=O)c3cncnc3)CCOCC2)on1

MAR-TRE-e82e6c98-66
0.387

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CCC1CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-76
0.386

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COc1cccc(C2(NC(=O)c3cncnc3)CCOCC2)c1F

MAR-TRE-a9136c7b-27
0.383

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.382

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.382

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.373

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COC(=O)Cc1cc2c(cc1NC(=O)c1cncnc1)OCCO2

MAR-TRE-c317dd82-90
0.372

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CC(C)c1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-c317dd82-62
0.372

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COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-9d18ae8c-72
0.366

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CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1

MAR-TRE-9d18ae8c-95
0.366

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COCc1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-c317dd82-47
0.365

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O=C(NCC1(c2nc[nH]n2)CCOCC1)c1cncnc1

MAR-TRE-c317dd82-86
0.364

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O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-c317dd82-68
0.362

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.360

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CC1(NC(=O)c2cncnc2)CCOc2ccccc21

MAR-TRE-66ac689e-55
0.359

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O=C(NC1(c2cccc(Br)c2)CCOCC1)c1cncnc1

MAR-TRE-8190bb11-20
0.359

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O=C(NC1(c2cccc(F)c2)CCOCC1)c1cncnc1

MAR-TRE-799db12b-54
0.359

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N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2

MAR-TRE-c317dd82-53
0.356

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.354

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CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.354

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Cc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-37
0.350

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CN(C)S(=O)(=O)NCC1(CNC(=O)c2cncnc2)CCOCC1

MAR-TRE-be9ff7d2-54
0.350

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O=C(NC1(c2nc(C3CC3)no2)CCOCC1)c1cncnc1

MAR-TRE-a9136c7b-97
0.350

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COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.350

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O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.349

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CC(C)c1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-12
0.349

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CC(C)(C)c1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-91
0.349

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COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.347

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-9
0.347

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CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1

MAR-TRE-c317dd82-34
0.346

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.346

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.342

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O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.342

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.342

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COC1COCC1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-72
0.342

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.342

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(C)cc1

MAR-TRE-92684b97-71
0.342

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.342

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.341

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CCc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-25
0.341

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1

MAR-TRE-a9136c7b-65
0.341

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O=C(NCC1CCC(CN2C(=O)NC3(CCOC3)C2=O)CC1)c1cncnc1

MAR-TRE-8190bb11-2
0.341

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-799db12b-66
0.338

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COC(=O)C1CCC(F)(CNC(=O)c2cncnc2)C1

MAR-TRE-4f781e27-22
0.338

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.337

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-74
0.333

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O=C(NC1(CO)CCOc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-90
0.333

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CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C

MAR-TRE-e82e6c98-40
0.329

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CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.329

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COC(=O)Cn1cnc(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-83
0.329

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CC1(C)CCc2onc(CNC(=O)c3cncnc3)c2C1

MAR-TRE-9d18ae8c-55
0.325

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.325

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21

MAR-TRE-9d18ae8c-42
0.325

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.325

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.325

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-95
0.325

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.324

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.324

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COC(=O)C(C)NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-c317dd82-48
0.324

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncnc1

MAR-TRE-a9136c7b-17
0.321

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.321

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1

MAR-TRE-9d18ae8c-40
0.321

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COC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-c317dd82-94
0.321

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.321

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-46
0.321

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-80
0.321

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CC12CC3(C)CC(NC(=O)c4cncnc4)(C1)CC(C(=O)O)(C2)C3

MAR-TRE-9d18ae8c-71
0.320

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COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.320

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.319

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COc1ccc2c(c1)CCCC2(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-92684b97-4
0.318

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COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.317

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.316

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.316

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O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cncnc1

MAR-TRE-9d18ae8c-31
0.316

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.316

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O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.314

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.314

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1

MAR-TRE-799db12b-75
0.313

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O=C(NC(COC1CCOCC1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-79
0.312

View
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.312

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)c1cncnc1

MAR-TRE-c317dd82-22
0.311

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COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.311

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COC1COCC1n1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-c317dd82-11
0.310

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O=C(NCC1(c2n[nH]c(C3CC3)n2)CCOCC1)c1cncnc1

MAR-TRE-a9136c7b-7
0.310

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O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1

MAR-TRE-4f781e27-53
0.310

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O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-799db12b-34
0.310

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COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.310

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 16 Jul 2020 21:52:44 +0000