Molecule Details

MAR-TRE-6c5ef77a-77 View Submission
N#Cc1cc(Cl)ccc1OCC(=O)O
Molecular Properties
SMILES:
N#Cc1cc(Cl)ccc1OCC(=O)O
MW: 211.0
Fraction sp3: 0.11
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 70.32
cLogP: 1.68
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3429630711
MolPort: MolPort-000-894-054

N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl

MAR-TRE-6c5ef77a-43
0.312

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.286

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.262

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N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.257

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.256

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.253

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.250

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CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.250

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COc1ccc(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-2
0.247

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N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.244

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COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-94
0.243

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.243

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.241

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.238

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N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl

MAR-TRE-6c5ef77a-44
0.238

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.238

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CC(C)C[C@H](NC(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C(=O)NCCN(C)C

UNK-CYC-68f84b31-50
0.237

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N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-0fda4e82-48
0.234

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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

MAK-UNK-0cb6a3ad-12
0.233

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

MAT-POS-3b536971-1
0.233

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-2
0.233

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.233

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COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21

VLA-UNK-eaa804fd-1
0.233

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.232

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.232

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.232

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.230

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COC(=O)C1(O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-1
0.229

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C=CC(=O)Nc1ccc(Cl)c(C#N)c1

DAV-IMP-59dd6621-1
0.227

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.227

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.227

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.227

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.226

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.226

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CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.226

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1

CHO-MSK-6e55470f-23
0.225

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.224

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-17
0.224

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CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N

JUL-TUD-06b2044f-9
0.224

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.224

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.222

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.222

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.222

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N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-46
0.222

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.222

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N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1

JOH-UNI-c7afdb96-2
0.222

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COC(=O)C1(CC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-11
0.221

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.221

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.221

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.221

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.221

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.220

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Cc1ccc(Cl)cc1NC(=O)CSCC#N

MAR-TRE-14ce9fd6-51
0.219

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N#Cc1cc(Cl)cc(C(=O)NC2=CS(=O)(=O)C=C2Cl)c1

ABI-SAT-4d06482b-5
0.219

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.219

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.219

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.219

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CCN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-49
0.218

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COC(=O)c1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-63
0.218

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N#Cc1ccc(C(=O)CCl)c2c1[nH]c(=O)n2-c1cccnc1

NIM-UNI-0ea3b7bf-3
0.217

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CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-43
0.217

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N=C(NCC(=O)O)n1ccn(C(=N)NCC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-77
0.217

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.216

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.216

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.216

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O=C(CCl)N1CCN(C(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-db50bf6e-3
0.215

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COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94
0.214

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CC(=O)c1cc(C#N)c(SCC(=O)O)nc1C

MAR-TRE-6c5ef77a-48
0.214

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.214

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.213

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-48
0.213

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.213

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.213

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N#CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-10dfa458-28
0.213

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.213

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.212

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Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32
0.212

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.212

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.211

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.211

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.211

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C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2cn1

MAK-UNK-0d6072ac-11
0.211

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O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O

LON-WEI-1908424e-13
0.211

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N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1

ABI-SAT-4d06482b-4
0.211

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N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-35
0.210

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.210

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.210

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.210

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.210

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.209

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.208

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.208

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CN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-94
0.208

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C#N)c2c1

MAK-UNK-10dfa458-34
0.208

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.207

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.207

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N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-3
0.207

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C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1

LON-WEI-1908424e-5
0.206

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N#Cc1c[nH]c2cc(C(=O)O)c(F)cc12

ABI-SAT-aa268ad7-3
0.206

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CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1

JAG-UCB-ef2c0e8e-6
0.205

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000