Molecule Details

MAR-TRE-92684b97-52 View Submission
O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1
Molecular Properties
SMILES:
O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1
MW: 281.12
Fraction sp3: 0.54
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 92.18
cLogP: 1.19
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-4f781e27-22
0.603

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.408

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O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1

MAR-TRE-e82e6c98-8
0.400

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

MAR-TRE-a9136c7b-7
0.400

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

MAR-TRE-9d18ae8c-76
0.397

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

MAR-TRE-be9ff7d2-54
0.395

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.392

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

MAR-TRE-c317dd82-86
0.392

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

MAR-TRE-9d18ae8c-96
0.385

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.382

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.380

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O=C(NCC1(OCCO)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-be9ff7d2-70
0.378

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

MAR-TRE-c317dd82-37
0.377

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O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1

MAR-TRE-4f781e27-76
0.373

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

MAR-TRE-c317dd82-68
0.373

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

MAR-TRE-92684b97-14
0.368

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

MAR-TRE-c317dd82-25
0.367

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.367

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.366

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.365

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

MAR-TRE-be9ff7d2-67
0.364

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.362

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

MAR-TRE-9d18ae8c-31
0.361

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

MAR-TRE-c317dd82-12
0.358

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

MAR-TRE-be9ff7d2-91
0.358

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.357

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O=C(NCC(Cc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-75
0.356

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.356

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.355

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

MAR-TRE-e82e6c98-40
0.354

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.354

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.353

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

MAR-TRE-9d18ae8c-39
0.353

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.352

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O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1

MAR-TRE-e82e6c98-48
0.351

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O=C(NCC(Cc1ccc(Cl)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-72
0.351

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

MAR-TRE-9d18ae8c-13
0.350

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

MAR-TRE-4f781e27-53
0.349

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O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1

MAR-TRE-be9ff7d2-74
0.348

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.348

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.348

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

MAR-TRE-be9ff7d2-49
0.347

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

MAR-TRE-9d18ae8c-71
0.347

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O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1

MAR-TRE-be9ff7d2-14
0.346

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CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1

MAR-TRE-4f781e27-77
0.346

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.345

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

MAR-TRE-e82e6c98-41
0.343

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

MAR-TRE-e82e6c98-55
0.342

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COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.342

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.342

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.342

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.342

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

MAR-TRE-a9136c7b-97
0.342

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

MAR-TRE-be9ff7d2-95
0.341

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

MAR-TRE-c317dd82-47
0.341

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

MAR-TRE-9d18ae8c-95
0.338

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.338

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

MAR-TRE-e82e6c98-56
0.338

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O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.338

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O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.338

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.338

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O=C1NC(=O)C2(CCOC(CNC(=O)c3cncnc3)C2)N1

MAR-TRE-e82e6c98-36
0.338

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.337

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O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.337

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.333

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

MAR-TRE-9d18ae8c-32
0.333

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.333

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O=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-66
0.333

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.333

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

MAR-TRE-be9ff7d2-76
0.333

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

MAR-TRE-e82e6c98-77
0.333

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O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-20
0.333

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

MAR-TRE-799db12b-54
0.333

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

MAR-TRE-8190bb11-2
0.333

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.333

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O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.333

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.333

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O=C(NCc1cccc(NS(=O)(=O)C2CC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-36
0.333

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CN(C)CC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1

MAR-TRE-c317dd82-49
0.330

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.329

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CC(=O)N1CCC(c2nc(CNC(=O)c3cncnc3)n[nH]2)CC1

MAR-TRE-be9ff7d2-99
0.329

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O=C(NCC1CCC(c2ncn[nH]2)O1)c1cncnc1

MAR-TRE-e82e6c98-61
0.329

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.329

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O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.329

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.329

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.329

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CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.329

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

MAR-TRE-e82e6c98-1
0.329

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.329

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Cc1nnc(O)c(CNC(=O)c2cncnc2)c1C

MAR-TRE-be9ff7d2-11
0.329

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O=C(NC(=O)N1CC(O)CC1C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-38
0.329

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Cc1sc(C)c(C(=O)O)c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-74
0.329

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CC(=O)NCc1cn(CC2(CNC(=O)c3cncnc3)CCOCC2)nn1

MAR-TRE-c317dd82-31
0.326

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Cn1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-78
0.326

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.326

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O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.325

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O=C(NCC1CCC(c2nc[nH]n2)O1)c1cncnc1

MAR-TRE-e82e6c98-2
0.325

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O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1

MAR-TRE-e82e6c98-99
0.325

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

MAR-TRE-92684b97-37
0.325

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

MAR-TRE-92684b97-73
0.325

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 19:50:31 +0000