Molecule Details

MAR-TRE-e82e6c98-99 View Submission
O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1
Molecular Properties
SMILES:
O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1
MW: 325.11
Fraction sp3: 0.64
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 98.25
cLogP: 0.33
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.440

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

MAR-TRE-c317dd82-68
0.397

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

MAR-TRE-e82e6c98-41
0.387

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.381

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.373

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COC(=O)C1CC(NC(=O)c2cncnc2)CS1(=O)=O

MAR-TRE-c317dd82-46
0.362

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.360

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

MAR-TRE-e82e6c98-47
0.359

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

MAR-TRE-be9ff7d2-19
0.354

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.345

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.341

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.341

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

MAR-TRE-be9ff7d2-69
0.341

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.341

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

MAR-TRE-e82e6c98-65
0.341

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O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.341

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

MAR-TRE-92684b97-57
0.338

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.337

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.337

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O=C(NC1CC2(CCCC2)Oc2ccc(Cl)cc21)c1cncnc1

MAR-TRE-8190bb11-75
0.337

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

MAR-TRE-9d18ae8c-78
0.333

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

MAR-TRE-c317dd82-44
0.333

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.333

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

MAR-TRE-c317dd82-34
0.329

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O=C(NC(=O)C1COC2(CCNCC2)C1)c1cncnc1

MAR-TRE-c317dd82-93
0.329

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.329

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

MAR-TRE-92684b97-52
0.325

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CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2

MAR-TRE-c317dd82-89
0.322

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Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.322

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

MAR-TRE-c317dd82-53
0.321

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.319

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O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1

MAR-TRE-9d18ae8c-38
0.318

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.318

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O=C(O)c1cc(C(=O)O)c2c(c1)C(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-20
0.318

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O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-41
0.318

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.318

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

MAR-TRE-be9ff7d2-70
0.318

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

MAR-TRE-be9ff7d2-41
0.317

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

MAR-TRE-9d18ae8c-96
0.316

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O=C(NC(c1nnc(C2CC2)o1)C1CCCOC1)c1cncnc1

MAR-TRE-92684b97-3
0.315

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.314

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

MAR-TRE-92684b97-19
0.314

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.314

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.314

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

MAR-TRE-e82e6c98-56
0.314

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1

MAR-TRE-66ac689e-2
0.314

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

MAR-TRE-9d18ae8c-76
0.312

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CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1

MAR-TRE-be9ff7d2-52
0.309

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.307

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

MAR-TRE-66ac689e-5
0.307

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O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1

MAR-TRE-92684b97-7
0.306

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

MAR-TRE-4f781e27-22
0.306

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O=C1NC(=O)C(Cc2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-4f781e27-31
0.306

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.304

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

MAR-TRE-a9136c7b-97
0.303

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.301

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

MAR-TRE-e82e6c98-55
0.301

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CC(C)(C)c1cc(NC(=O)c2cncnc2)n(C2CCS(=O)(=O)C2)n1

MAR-TRE-c317dd82-58
0.301

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COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.301

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COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.301

View
O=C(NS(=O)(=O)NC1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-98
0.300

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

MAR-TRE-8190bb11-33
0.299

View
O=C1CC(Cc2ccc(NC(=O)c3cncnc3)cc2)C(=O)N1

MAR-TRE-9d18ae8c-29
0.299

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

MAR-TRE-e82e6c98-34
0.299

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.298

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.298

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.298

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O=C(NC1CCCCC1NS(=O)(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-93
0.298

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.297

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.297

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

MAR-TRE-9d18ae8c-95
0.296

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.295

View
CC(C)c1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1

MAR-TRE-e82e6c98-69
0.295

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

MAR-TRE-92684b97-95
0.294

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

MAR-TRE-be9ff7d2-76
0.294

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

MAR-TRE-e82e6c98-48
0.294

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-799db12b-62
0.293

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

MAR-TRE-8190bb11-7
0.292

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CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.292

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

MAR-TRE-4f781e27-7
0.292

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

MAR-TRE-9d18ae8c-39
0.291

View
O=C(NC(=O)C1CCOC1C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-9
0.291

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

MAR-TRE-e82e6c98-1
0.291

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

MAR-TRE-92684b97-39
0.291

View
Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.290

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O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO

MAR-TRE-4f781e27-12
0.289

View
O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.289

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CC(C)c1ccc2c(c1)C(NC(=O)c1cncnc1)C(=O)N2

MAR-TRE-9d18ae8c-98
0.289

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

MAR-TRE-be9ff7d2-54
0.289

View
COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.289

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

MAR-TRE-be9ff7d2-74
0.287

View
O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.287

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

MAR-TRE-e82e6c98-66
0.287

View
O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-78
0.287

View
COCc1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1

MAR-TRE-c317dd82-3
0.286

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

MAR-TRE-c317dd82-14
0.286

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

MAR-TRE-e82e6c98-36
0.286

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

MAR-TRE-a9136c7b-7
0.284

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.284

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

MAR-TRE-4f781e27-76
0.284

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Discussion:

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