Molecule Details

MAR-TRE-a3327163-81 View Submission
N#CCCNCC1COc2ccccc2O1
Molecular Properties
SMILES:
N#CCCNCC1COc2ccccc2O1
MW: 218.11
Fraction sp3: 0.42
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 54.28
cLogP: 1.33
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2102797938
MolPort: MolPort-002-536-851

Aliphatic long chain

Unbranched chain

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

MAR-TRE-6a44bbf2-91
0.516

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

MAR-TRE-6a44bbf2-80
0.391

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

MAT-POS-54c4bf04-1
0.369

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

MAT-POS-fa06b69f-4
0.362

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

TAT-ENA-80bfd3e5-32
0.362

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

MAT-POS-590ac91e-31
0.348

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

MAT-POS-590ac91e-30
0.344

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

MAT-POS-590ac91e-33
0.277

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

MAT-POS-590ac91e-34
0.274

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

MAT-POS-590ac91e-51
0.271

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

MAT-POS-590ac91e-52
0.270

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

MAT-POS-590ac91e-55
0.265

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

MAT-POS-590ac91e-50
0.265

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.229

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

MAR-TRE-74c6519b-11
0.226

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

MAR-TRE-6a44bbf2-75
0.210

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N#CCCCOc1ccc2c(c1)OCO2

MAR-TRE-6c5ef77a-13
0.208

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.203

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.192

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

MAR-TRE-66ac689e-67
0.191

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

MAK-UNK-752736de-5
0.189

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O=C(O)c1ccccc1C(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2

BRU-UNI-248b30bc-16
0.189

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N#CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-5
0.188

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N#CCCSCc1ccc(C(=O)O)o1

MAR-TRE-1c920f6f-55
0.187

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N#CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-11
0.185

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COCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-1c920f6f-84
0.184

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.183

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.183

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.182

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Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.181

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.179

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N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.178

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.177

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O=C(C[C@H]1CCOc2ccccc21)N1CCSc2ncccc21

MAR-TRE-04c86cea-47
0.176

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.176

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COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.174

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.174

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

MAK-UNK-942dcb71-9
0.174

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

MAK-UNK-942dcb71-10
0.174

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.171

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N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.170

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.170

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

MAR-TRE-2fd8122f-49
0.170

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.169

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COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.169

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O=C1Nc2ccccc2OC1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAT-POS-b5746674-52
0.168

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.167

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CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.167

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.167

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COCCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-0fda4e82-87
0.167

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.167

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.167

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N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.167

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c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.165

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Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1

MAR-TRE-a3327163-47
0.165

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.165

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.165

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.165

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O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-1
0.163

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COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.163

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.163

View
N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.163

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.163

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C[C@@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-11
0.162

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

UNK-UNK-2ede4078-47
0.162

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C[C@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-8
0.162

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.162

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COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.161

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.161

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CN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-94
0.161

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.160

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.160

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-13
0.160

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c1ccc(CN2CCOC(COC3CCN(Cc4ccsc4)CC3)C2)cc1

MAK-UNK-a7992eb3-10
0.160

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.160

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.160

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O=S1(=O)CC(Oc2ccccc2CNc2nc3ccccc3[nH]2)C1

MAK-UNK-1bb0b7ee-12
0.160

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CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.160

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CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.159

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O=C(CCl)N1CC2(c3ccccc3)CC1c1ccccc12

MAK-UNK-3f402c2b-23
0.159

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CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-4d77710c-55
0.159

View
CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-5e7d1b3e-55
0.159

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-7
0.159

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O=C(Nc1cncc2ccccc12)[C@]1(OCC2(F)CNCC2CO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-55
0.159

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.159

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

MAR-TRE-2fd8122f-91
0.158

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

MAK-UNK-942dcb71-17
0.158

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.158

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CC(C)(C)n1cnnc1NC(=O)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-1
0.158

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

MAR-TRE-4b834d9a-45
0.158

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

KEI-TRE-d5e2018a-37
0.158

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CCN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-49
0.157

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Cc1cc2c(cc1C)[C@H](C(=O)Nc1cccnc1)CO2

JAG-UCB-a3ef7265-7
0.157

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CSC1CN=C(CC=O)C1NCCc1ccccc1

MAK-UNK-194150d3-5
0.157

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CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.157

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.157

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CC(NCc1ccc(C#N)cc1)C1CCOC1

MAK-UNK-be3f299e-6
0.157

View
N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.157

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.157

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N#CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21

MAR-TRE-a3327163-45
0.156

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000