Molecule Details

MAR-TRE-6c5ef77a-69 View Submission
CCOC(=O)c1c(C)oc(N)c1C#N
Molecular Properties
SMILES:
CCOC(=O)c1c(C)oc(N)c1C#N
MW: 194.07
Fraction sp3: 0.33
HBA: 5
HBD: 1
Rotatable Bonds: 2
TPSA: 89.25
cLogP: 1.22
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9197766940
MolPort: MolPort-000-680-367

aniline

Ester

CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.364

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.316

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.270

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.267

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.250

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.247

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.242

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.240

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CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.239

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.234

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CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-69
0.234

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CCOC(=O)COc1nc(C)c(Br)c(COC)c1C#N

MAR-TRE-6c5ef77a-99
0.233

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CCOC(=O)C(=O)Nc1sc2c(c1C#N)CCC(C)C2

MAR-TRE-14ce9fd6-69
0.231

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CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.230

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

MAR-TRE-a3327163-79
0.228

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.224

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CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-a3327163-10
0.222

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.221

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Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.221

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.219

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.219

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.219

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CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-37
0.219

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.218

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CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-96
0.218

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.217

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.217

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CCc1nc(SCC(=O)OC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-15
0.216

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.214

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.213

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COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.213

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CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-80
0.213

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Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.212

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CCOC(=O)CC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-83
0.211

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

MAR-TRE-1c920f6f-68
0.211

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.209

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Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.208

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CCc1nc(SCC(=O)OC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-23
0.208

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.208

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COC(=O)C(C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-64
0.206

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.206

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CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.206

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

MAR-TRE-8a25d817-62
0.206

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COC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-79
0.205

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CCOC(=O)/C(C#N)=C1\C=CN(C)C(C)=N1

MAR-TRE-6c5ef77a-100
0.203

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N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1

JON-UIO-066ce08b-8
0.203

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.202

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CCc1nc(SC(C)C(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-91
0.202

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Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.200

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.200

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.200

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.200

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.200

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CCOC(=O)C(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-88
0.200

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CC)c2nc1C

MAT-POS-b5746674-135
0.197

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

MAR-TRE-6c5ef77a-94
0.197

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.197

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

MAR-TRE-0fda4e82-97
0.197

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

MAR-TRE-0fda4e82-74
0.197

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

MAR-TRE-d3c2bf0e-80
0.197

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N#CC(F)C(N)=O

ASH-UNK-e28bb067-2
0.196

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CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-85
0.195

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.195

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.195

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.195

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

MAR-TRE-423310b6-75
0.194

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.194

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.192

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Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29
0.192

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

MAR-TRE-a78003aa-96
0.192

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Cc1oc(C)c(S(=O)(=O)NC(=O)c2cncnc2)c1C(=O)O

MAR-TRE-be9ff7d2-63
0.192

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.191

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COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.191

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CCOC(=O)C(C)(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-34
0.191

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CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.191

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.191

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COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N

MAR-TRE-6c5ef77a-5
0.190

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CCc1nc(SCC(=O)NCC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-4
0.190

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COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-8
0.189

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C=COC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-25
0.189

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CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-8
0.189

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CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-8
0.189

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CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.188

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CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.188

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

MAR-TRE-a3327163-44
0.188

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.188

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

MAR-TRE-a3327163-37
0.188

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.188

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CCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-7
0.188

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CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12

CHO-MSK-6e55470f-17
0.187

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CCc1nc(SC(C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-73
0.187

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.187

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.186

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.186

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

MAR-TRE-423310b6-88
0.186

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CCOC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-19
0.186

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CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.186

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.185

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.185

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C=C(C)c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-3
0.185

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Discussion:

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