Molecule Details

MAR-TRE-a78003aa-16 View Submission
O=C(NCC(Br)C(=O)O)c1conc1CCl
Molecular Properties
SMILES:
O=C(NCC(Br)C(=O)O)c1conc1CCl
MW: 309.94
Fraction sp3: 0.38
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 92.43
cLogP: 0.99
Covalent Warhead: ✗
Covalent Fragment: ✗

secondary_halide_sulfate

Filter1_2_halo_ether

Filter6_benzyl_halide

Filter9_metal

Filter75_alkyl_Br_I

Filter84_nitrogen_mustard

Alkyl Halide

O=C(NCC(CBr)C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-11
0.685

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CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.684

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NC(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-20
0.679

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O=C(NCC(O)CBr)c1conc1CCl

MAR-TRE-a78003aa-4
0.673

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CC(O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-51
0.654

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O=C(NCC(O)CCl)c1conc1CCl

MAR-TRE-a78003aa-6
0.642

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O=C(NCC(O)CO)c1conc1CCl

MAR-TRE-a78003aa-23
0.630

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O=C(NCC(O)CF)c1conc1CCl

MAR-TRE-a78003aa-15
0.630

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COC(CNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-99
0.618

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O=C(O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-85
0.596

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CCOC(CNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-66
0.586

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COC(=O)C(Cl)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-10
0.586

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COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.586

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COC(=O)C(CBr)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-3
0.583

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O=C(O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-72
0.564

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O=C(O)C(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-36
0.564

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CC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-27
0.564

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COC(=O)CC(CNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-22
0.548

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O=C(NCCCO)c1conc1CCl

MAR-TRE-a78003aa-68
0.545

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O=C(CCl)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-69
0.545

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CC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-83
0.545

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CCC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-91
0.544

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O=C(O)CC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-12
0.544

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C=C(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-24
0.544

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CC(C)(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-32
0.534

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O=C(CBr)C(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-17
0.534

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O=C(NCCC(O)CBr)c1conc1CCl

MAR-TRE-a78003aa-94
0.533

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COC(CCNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-60
0.533

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CCC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-40
0.526

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NC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-76
0.526

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CC(CO)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-30
0.518

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O=C(NCCS(=O)(=O)O)c1conc1CCl

MAR-TRE-a78003aa-92
0.517

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COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.517

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CC(=O)C(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-43
0.509

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CCOC(CCNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-41
0.508

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COC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-44
0.500

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CC(NC(=O)c1conc1CCl)C(N)=O

MAR-TRE-a78003aa-34
0.500

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CCC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-37
0.500

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O=C(NCC1OCCO1)c1conc1CCl

MAR-TRE-a78003aa-88
0.500

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.500

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CC(=O)OCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-62
0.492

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COC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-64
0.492

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COC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-80
0.492

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O=C(NCS(=O)(=O)c1ccccc1)c1conc1CCl

MAR-TRE-a78003aa-78
0.484

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CC(=O)C(NC(=O)c1conc1CCl)C(=O)N(C)C

MAR-TRE-a78003aa-71
0.484

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CC(C)(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-59
0.483

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CCCOC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-97
0.476

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COCCOCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-58
0.476

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O=C(CCNC(=O)c1conc1CCl)c1ccccc1

MAR-TRE-a78003aa-29
0.470

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CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.469

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C=CCOC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-73
0.469

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CCC(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-67
0.468

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O=C(NCC1CCCO1)c1conc1CCl

MAR-TRE-a78003aa-100
0.462

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COC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-49
0.458

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O=C(NCC1CCCCO1)c1conc1CCl

MAR-TRE-a78003aa-48
0.455

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CCOC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-52
0.455

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CCOC(=O)C(CC)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-96
0.453

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O=C1NCC(CNC(=O)c2conc2CCl)O1

MAR-TRE-a78003aa-56
0.448

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O=C(Nc1cccc(F)c1C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-50
0.441

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CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.441

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Nc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-35
0.441

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O=C(CCCNC(=O)c1conc1CCl)c1ccc(O)cc1

MAR-TRE-a78003aa-70
0.435

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Nc1cccc(NC(=O)c2conc2CCl)c1C(=O)O

MAR-TRE-a78003aa-57
0.435

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Nc1cc(Br)c(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-86
0.435

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O=C(Nc1cccc(C(=O)O)c1O)c1conc1CCl

MAR-TRE-a78003aa-75
0.433

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.429

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Nc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-84
0.426

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O=C(O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-79
0.426

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O=C(Nc1cc(F)c(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-21
0.424

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.422

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Nc1cc(Cl)c(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-74
0.420

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O=C(O)c1cc(F)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-26
0.420

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Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-42
0.420

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O=C(NCCCOC1CCCCO1)c1conc1CCl

MAR-TRE-a78003aa-19
0.419

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O=C(Nc1ccc(Cl)cc1O)c1conc1CCl

MAR-TRE-a78003aa-47
0.418

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O=C(Nc1cc(O)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-54
0.418

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O=C(Nc1cc(F)cc(Br)c1O)c1conc1CCl

MAR-TRE-a78003aa-38
0.414

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O=C(Nc1ncccc1C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-82
0.412

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O=C(Nc1ccc(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-90
0.412

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Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.412

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CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-89
0.409

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COc1cccc(NC(=O)c2conc2CCl)c1O

MAR-TRE-a78003aa-87
0.408

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O=C(O)Cc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-1
0.408

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COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-7
0.408

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CC(=O)c1cc(Cl)sc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-2
0.406

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CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.406

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O=C(Nc1cc(F)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-39
0.406

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O=C(Nc1cc(F)cc(F)c1O)c1conc1CCl

MAR-TRE-a78003aa-25
0.406

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N=Nc1ccccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-65
0.406

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O=C(Nc1ncccc1O)c1conc1CCl

MAR-TRE-a78003aa-55
0.403

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CSc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-53
0.403

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O=C(Nc1cc(F)cc(Cl)c1O)c1conc1CCl

MAR-TRE-a78003aa-31
0.400

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O=C(Nc1cccc2cccnc12)c1conc1CCl

MAR-TRE-a78003aa-98
0.394

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COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.394

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C=CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-61
0.391

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.389

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COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.389

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COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.389

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N=C(N)SCc1ccc(NC(=O)c2conc2CCl)cc1

MAR-TRE-a78003aa-77
0.380

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O=C(O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-20
0.306

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 01 Aug 2020 15:03:10 +0000