Molecule Details

MAR-TRE-423310b6-63 View Submission
O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1
Molecular Properties
SMILES:
O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1
MW: 293.06
Fraction sp3: 0.7
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 86.29
cLogP: 2.09
Covalent Warhead: ✗
Covalent Fragment: ✗

Sulfonic acid

Filter6_benzyl_halide

S/PO3 groups

Sulfonic acid

Hetero_hetero

Alkyl Halide

CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.365

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CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.354

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.347

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.338

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COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.333

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CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.333

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.333

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.333

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O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.319

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.319

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CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.319

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COC(CN(C)c1c[nH]nc1CCl)OC

MAR-TRE-423310b6-37
0.318

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O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.304

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CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.299

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N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.286

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O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.284

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CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.279

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O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.278

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CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-44
0.277

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N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O

MAR-TRE-423310b6-67
0.276

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COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O

MAR-TRE-423310b6-74
0.274

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O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.270

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O=C(O)CC(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-71
0.268

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O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.265

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.262

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COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.261

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O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl

MAR-TRE-423310b6-6
0.259

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O=C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-51
0.250

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O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.246

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.244

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O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.243

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C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.241

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O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.240

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CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.240

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NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.239

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CC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-54
0.239

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O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.237

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CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.236

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NCc1ccc(CNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-28
0.236

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O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.236

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COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.236

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NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.234

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O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.234

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NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.233

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COC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-22
0.233

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O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.233

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COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.232

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O=c1c(F)cn(C2CCCO2)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-34
0.230

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O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.230

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N=C(N)NCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-59
0.230

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O=C(O)CNC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-17
0.230

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CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.230

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NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.230

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O=C1NC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-35
0.229

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.229

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COC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-27
0.228

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NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.228

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O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.227

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CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.227

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.227

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OCC(O)C(O)C(O)C(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-87
0.227

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O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.227

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C=CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-29
0.227

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NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-19
0.225

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NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.225

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.225

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COC(=O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-14
0.224

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NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.224

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Oc1cc(CNc2c[nH]nc2CCl)on1

MAR-TRE-423310b6-50
0.224

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O=C1COc2cccnc2N1c1c[nH]nc1CCl

MAR-TRE-423310b6-38
0.224

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O=C(NCC1CCCCO1)c1conc1CCl

MAR-TRE-a78003aa-48
0.222

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CCOC(CNc1c[nH]nc1CCl)OCC

MAR-TRE-423310b6-15
0.222

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.221

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.221

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NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.221

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NCCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-81
0.216

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N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.216

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COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.215

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O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.215

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CCOCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-3
0.214

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O=C(O)CC(C(=O)Oc1csc(CCl)n1)C1CCCCC1

MAR-TRE-36bf7dba-68
0.214

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CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.213

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.212

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.212

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Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCc1ccn[nH]1)C1CCCCC1

CHA-KIN-cd2ef30b-2
0.212

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OCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-80
0.211

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NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.210

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O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.210

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O=C(NCC1CCCO1)c1conc1CCl

MAR-TRE-a78003aa-100
0.210

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CS(=O)(=O)N(CN(C(=O)NC1C=NCCC1)C1CCCCC1)C1C=CC=C1

AND-WAB-7d3788f1-1
0.209

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Cc1ccncc1NC(=O)N(CCCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-2
0.208

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C=COCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-2
0.208

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OCCOCCN1CCN(c2c[nH]nc2CCl)CC1

MAR-TRE-423310b6-11
0.207

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O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.207

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.207

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O=C(N/N=C/c1c[nH]cn1)C1CCCCC1

ROD-LAS-d5538ff9-3
0.205

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NC(CCOCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-47
0.205

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O=C(CCl)C1NCN(S(=O)(=O)C2CCCCC2F)CC1=O

DAV-CRI-10b5d502-1
0.205

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COC1C=CC(CNc2c[nH]nc2CCl)(OC)O1

MAR-TRE-423310b6-18
0.205

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CNS(=O)(=O)NCCCCN(C(=O)Nc1cnccc1C)C1CCCCC1

CHA-KIN-f512e507-3
0.204

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:48:18 +0000