Molecule Details

MAR-TRE-a3327163-13 View Submission
CCc1nc(SCC#N)c2oc3ccccc3c2n1
Molecular Properties
SMILES:
CCc1nc(SCC#N)c2oc3ccccc3c2n1
MW: 269.06
Fraction sp3: 0.21
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 62.71
cLogP: 3.55
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5387962897
MolPort: MolPort-002-634-179

Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.703

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.536

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.275

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.263

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.259

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.250

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.247

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.231

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CN(C)c1nc(SCC#N)nc(N(C)C)n1

MAR-TRE-6c5ef77a-91
0.225

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.222

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N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.215

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

GER-UNI-9e096ee1-1
0.214

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C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O

MAR-TRE-0fda4e82-17
0.213

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.207

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.206

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.206

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.205

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Cc1nc(SCC#N)c2c(C)c(C)sc2n1

MAR-TRE-1c920f6f-40
0.205

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.204

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COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1

MAR-TRE-14ce9fd6-28
0.204

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Cc1cc(C)c2nc(SCC#N)cc(C)c2c1

MAR-TRE-14ce9fd6-88
0.202

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COc1cccc2c(C)cc3nnc(SCC#N)n3c12

MAR-TRE-1c920f6f-67
0.202

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O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.202

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

MAR-TRE-14ce9fd6-48
0.202

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CC1CCc2c(sc3ncnc(SCC#N)c23)C1

MAR-TRE-14ce9fd6-64
0.202

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.198

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.198

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.196

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

MAR-TRE-a3327163-24
0.192

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.192

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.191

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CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-ee5ed7c8-7
0.190

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CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-3fc3434e-7
0.190

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.190

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.190

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CN(C)c1nc(NC(C)(C)C)nc(SCC#N)n1

MAR-TRE-6c5ef77a-59
0.190

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.190

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

MAR-TRE-a3327163-37
0.190

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CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.189

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N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-34
0.189

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

MAR-TRE-1c920f6f-92
0.188

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.188

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CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-70
0.187

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

ANT-OPE-6a16a9ad-2
0.187

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COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.187

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.186

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CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

MAT-POS-b5746674-116
0.186

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

MAR-TRE-14ce9fd6-65
0.186

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O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-48
0.186

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

MAR-TRE-14ce9fd6-68
0.185

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CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1

SER-UNI-985a0e14-4
0.185

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.185

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.185

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.184

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.184

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.183

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COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.183

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Cc1[nH]c2ncnc(NC(=O)Cc3noc4ccccc34)c2c1C

COM-UCB-1ef4e90e-12
0.183

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Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.183

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-ee5ed7c8-6
0.183

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-3fc3434e-6
0.183

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O=C(CCl)N(c1ccc(-c2cccc3c2oc2ccc4ccccc4c23)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-3
0.183

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.182

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.181

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.181

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CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-11
0.181

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.181

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.180

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.180

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O=c1cc(CC2CC=CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-14
0.180

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.179

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.178

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Cc1cc2c(=O)n(C)c(SCC#N)nc2s1

MAR-TRE-0fda4e82-35
0.178

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C=C(C)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-76
0.178

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CC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-6c5ef77a-49
0.178

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.178

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N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.178

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.176

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COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.176

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.176

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.176

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Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.176

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CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N

ALP-POS-02c6a514-35
0.176

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CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N

ALP-POS-b0bc6a46-20
0.176

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

MAR-TRE-1c920f6f-25
0.176

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CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-83
0.176

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.176

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.176

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COCCNc1oc(-c2cccc(Cl)c2)nc1C#N

MAR-TRE-a3327163-89
0.175

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

MAR-TRE-1c920f6f-17
0.175

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N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1

MAR-TRE-1c920f6f-34
0.175

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.175

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.175

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.175

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N#CCSc1nc2cc(Cl)ccc2[nH]1

MAR-TRE-6c5ef77a-54
0.174

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O=c1cc(-c2ccccc2)oc2ccc(Br)cc12

LYN-UNI-7bb260d6-7
0.174

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.174

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.174

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.173

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.173

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Discussion:

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