Molecule Details

MAR-TRE-6a44bbf2-91 View Submission
O=C(CCl)NC[C@@H]1COc2ccccc2O1
Molecular Properties
SMILES:
O=C(CCl)NC[C@@H]1COc2ccccc2O1
MW: 241.05
Fraction sp3: 0.36
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 47.56
cLogP: 1.18
Covalent Warhead: ✔️
Covalent Fragment: ✗

CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

MAR-TRE-6a44bbf2-80
0.516

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N#CCCNCC1COc2ccccc2O1

MAR-TRE-a3327163-81
0.516

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccccc12

MAT-POS-54c4bf04-1
0.487

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.469

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-31
0.457

View
Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1

MAT-POS-fa06b69f-4
0.446

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Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1

TAT-ENA-80bfd3e5-32
0.446

View
CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-51
0.364

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CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-33
0.356

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CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-55
0.356

View
CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-34
0.337

View
CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12

MAT-POS-590ac91e-52
0.330

View
CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-50
0.326

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.319

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COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.297

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

MAR-TRE-66ac689e-67
0.284

View
O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.282

View
O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@@H]1COc2ccccc2O1

MAR-TRE-74c6519b-11
0.280

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.266

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.261

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2

JOH-MSK-ec639444-4
0.259

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2

MAR-TRE-fffca54f-67
0.259

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CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1

ANT-OPE-6a16a9ad-1
0.257

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.256

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.254

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.254

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O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1

GIA-UNK-d2defdc3-7
0.250

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.250

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O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-6
0.247

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.246

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.243

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.239

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O=C(CCl)NCC(=O)N1CCCC1

SAD-SAT-65574d3f-7
0.238

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.237

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.237

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.237

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CC(=O)c1cc2c(cc1NC(=O)CCl)OCO2

MAR-TRE-6a44bbf2-60
0.236

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.236

View
O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.235

View
O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.235

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.235

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.231

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O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2

MAR-TRE-6a44bbf2-95
0.231

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.229

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.229

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.228

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.228

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CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.227

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.227

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.226

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O=C(CCl)NC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-72
0.225

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O=C(CCl)N1c2ccccc2N(C(=O)CCl)c2ccccc21

AAA-OOO-6ef70637-1
0.224

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.224

View
N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.224

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

MAR-TRE-6a44bbf2-84
0.224

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

MAR-TRE-a78003aa-56
0.222

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O=C(CC1C=CS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-752736de-5
0.221

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.221

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.221

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.221

View
O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.221

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.221

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.219

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.219

View
O=C(CC1C=NS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-9
0.218

View
O=C(CC1CS(=O)(=O)C=N1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-10
0.218

View
O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.218

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.218

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35
0.218

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CCC(=O)NCC[C@@H]1CCc2ccccc21

ANT-OPE-7c194559-1
0.218

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.217

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

MAR-TRE-6a44bbf2-11
0.217

View
CNCC(=O)NCC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-7
0.217

View
CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.216

View
CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.215

View
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-30
0.215

View
COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.215

View
O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.214

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.214

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.214

View
O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.214

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O=C(CN(Cc1ccco1)C(=O)CCl)Nc1ccccc1C(F)(F)F

TAT-ENA-80bfd3e5-28
0.213

View
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.213

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.213

View
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.213

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Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C)c2C)C(=O)C2CCN(C(=O)CCl)CC2)c1C

SAD-SAT-29425be4-5
0.213

View
CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.213

View
CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.213

View
NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.212

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.212

View
Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.212

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COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C

UNK-UNK-2ede4078-47
0.212

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.212

View
O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.211

View
O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.211

View
O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.211

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CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.211

View
O=C(CCl)c1c(O)c(C(=O)C2COc3cc(O)c(F)cc3C2)n2ccccc12

AMY-UNI-7a9b5e6e-1
0.210

View
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.210

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CNCC12

DAV-CRI-eab5efcb-5
0.210

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Mon, 06 Jul 2020 16:28:07 +0000