Molecule Details

MAR-TRE-9d18ae8c-72 View Submission
COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1
Molecular Properties
SMILES:
COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1
MW: 297.11
Fraction sp3: 0.25
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 81.18
cLogP: 0.92
Covalent Warhead: ✗
Covalent Fragment: ✗

Ester

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

MAR-TRE-92684b97-76
0.768

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

MAR-TRE-9d18ae8c-39
0.685

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

MAR-TRE-e82e6c98-41
0.550

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.533

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O=C(NC1(C(=O)O)Cc2ccc(Br)cc2C1)c1cncnc1

MAR-TRE-9d18ae8c-33
0.456

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.438

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

MAR-TRE-9d18ae8c-96
0.435

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

MAR-TRE-9d18ae8c-95
0.424

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

MAR-TRE-4f781e27-35
0.405

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

MAR-TRE-9d18ae8c-76
0.403

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

MAR-TRE-c317dd82-68
0.400

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

MAR-TRE-66ac689e-83
0.397

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O=C(NC1(C(=O)O)CCCCc2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-27
0.392

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O=C(NC1(CO)CCCc2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-68
0.387

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.382

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.377

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

MAR-TRE-9d18ae8c-42
0.375

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COC(=O)CC1(NC(=O)c2cncnc2)CCOC1

MAR-TRE-e82e6c98-55
0.366

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

MAR-TRE-92684b97-73
0.364

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

MAR-TRE-a9136c7b-27
0.362

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.361

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-4f781e27-86
0.356

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

MAR-TRE-92684b97-14
0.355

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CC1(NC(=O)c2cncnc2)CCOc2ccccc21

MAR-TRE-66ac689e-55
0.355

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CC1CCC(CO)(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-9d18ae8c-32
0.354

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

MAR-TRE-e82e6c98-1
0.351

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

MAR-TRE-92684b97-4
0.346

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.342

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O=C(NC(CCO)c1ccccc1Br)c1cncnc1

MAR-TRE-4f781e27-91
0.342

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CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-4f781e27-79
0.342

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I

MAR-TRE-4f781e27-40
0.338

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

MAR-TRE-e82e6c98-65
0.338

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.338

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CC1(C)Cc2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2O1

MAR-TRE-8190bb11-19
0.338

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CC1CCc2ccccc2N1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-43
0.338

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

MAR-TRE-9d18ae8c-13
0.338

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O=C(NC(=O)C1CNc2ccccc2C1)c1cncnc1

MAR-TRE-92684b97-79
0.333

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

MAR-TRE-9d18ae8c-71
0.333

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

MAR-TRE-c317dd82-53
0.333

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COc1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-57
0.333

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

MAR-TRE-66ac689e-80
0.333

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.333

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COc1cccc(C(C)S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-29
0.333

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br

MAR-TRE-4f781e27-32
0.333

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CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-66ac689e-70
0.333

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1

MAR-TRE-4f781e27-14
0.333

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COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-94
0.333

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COCCC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-79
0.333

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O=C(NC1(CO)CCOc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-90
0.329

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.329

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.329

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

MAR-TRE-be9ff7d2-66
0.329

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O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2

MAR-TRE-9d18ae8c-78
0.329

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.329

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COC(=O)C(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-9d18ae8c-17
0.325

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.325

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

MAR-TRE-92684b97-19
0.325

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

MAR-TRE-e82e6c98-56
0.325

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.324

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COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-92
0.324

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-18
0.324

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COC(=O)C(C)(NC(=O)c1cncnc1)c1cc(F)ccc1F

MAR-TRE-be9ff7d2-28
0.321

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COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-37
0.321

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

MAR-TRE-799db12b-54
0.321

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

MAR-TRE-8190bb11-20
0.321

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

MAR-TRE-be9ff7d2-76
0.320

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

MAR-TRE-92684b97-71
0.320

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

MAR-TRE-92684b97-95
0.320

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COc1ccc(C(CCO)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-47
0.320

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.320

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

MAR-TRE-66ac689e-95
0.320

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O=C(NC(C(=O)O)c1ccccc1Br)c1cncnc1

MAR-TRE-92684b97-50
0.319

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.319

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

MAR-TRE-c317dd82-48
0.319

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-92684b97-2
0.317

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-92684b97-68
0.317

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O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1

MAR-TRE-92684b97-61
0.316

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

MAR-TRE-66ac689e-5
0.316

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COCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-80
0.316

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COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.316

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.316

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COC(=O)c1ccc(O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-799db12b-10
0.316

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

MAR-TRE-4f781e27-22
0.316

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

MAR-TRE-9d18ae8c-40
0.316

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

MAR-TRE-799db12b-46
0.316

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O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1cncnc1

MAR-TRE-66ac689e-39
0.316

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

MAR-TRE-be9ff7d2-49
0.315

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl

MAR-TRE-8190bb11-62
0.315

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COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-66ac689e-23
0.315

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

MAR-TRE-66ac689e-86
0.315

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COCC(NC(=O)c1cncnc1)c1cc2ccccc2s1

MAR-TRE-92684b97-93
0.313

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

MAR-TRE-be9ff7d2-2
0.313

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O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-92684b97-37
0.312

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COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.312

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.312

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1

MAR-TRE-c317dd82-44
0.312

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

MAR-TRE-a9136c7b-97
0.312

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COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.312

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COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.312

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O=C(NCC1CS(=O)(=O)c2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-67
0.312

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 21:26:49 +0000