Molecule Details

MAR-TRE-6c5ef77a-54 View Submission
N#CCSc1nc2cc(Cl)ccc2[nH]1
Molecular Properties
SMILES:
N#CCSc1nc2cc(Cl)ccc2[nH]1
MW: 223.0
Fraction sp3: 0.11
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 52.47
cLogP: 2.83
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6247318752
MolPort: MolPort-002-104-356

Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.618

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Cc1cccc(CCc2nc3cc(Cl)ccc3[nH]2)c1

CAS-DEP-167c18e3-3
0.320

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Cc1sc2nc(SCC#N)[nH]c(=O)c2c1C

MAR-TRE-1c920f6f-33
0.282

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.280

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.266

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Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(Cl)cnc2[nH]1

RED-RED-10c9212c-14
0.264

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

MAK-UNK-10dfa458-28
0.263

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N#CCc1nnc(-c2cccc(Cl)c2)[nH]1

MAR-TRE-1c920f6f-88
0.257

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.254

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

MAR-TRE-14ce9fd6-51
0.253

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N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1

MAR-TRE-14ce9fd6-38
0.250

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

MAR-TRE-a3327163-48
0.250

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.237

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.236

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.233

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O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TAT-ENA-80bfd3e5-29
0.232

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.232

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Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.232

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.230

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

MAK-UNK-0d6072ac-11
0.228

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

MAR-TRE-1c920f6f-2
0.221

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C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-32
0.220

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CNCc1c[nH]c2ccc(Cl)cc12

DAR-DIA-eace69ff-37
0.214

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.213

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.211

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.210

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N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-2
0.208

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N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-6
0.208

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

MAR-TRE-6c5ef77a-91
0.206

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N[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-26
0.205

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.205

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

MAR-TRE-6c5ef77a-44
0.203

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

MAR-TRE-0fda4e82-35
0.203

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-3
0.203

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

AAR-POS-fca48359-20
0.203

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C[C@H](C([O])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-14
0.203

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.203

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C[C@H](C(O)=S)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-5
0.203

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

GER-UNI-ec786817-1
0.203

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

MAK-UNK-0d6072ac-4
0.203

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

AAR-POS-fca48359-19
0.203

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

MAR-TRE-6c5ef77a-49
0.203

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.202

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C[C@H](C(=O)O)c1cnc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-31
0.202

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.202

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

MAR-TRE-1c920f6f-61
0.202

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N#CCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-6
0.200

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

MAR-TRE-14ce9fd6-88
0.200

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N#CCN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-2
0.200

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

MAR-TRE-6c5ef77a-96
0.200

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-42
0.198

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.198

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Cc1c(C(C)CCOC2CNC2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-4
0.198

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

MAR-TRE-6c5ef77a-85
0.198

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.198

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N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.198

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.198

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

MAR-TRE-a3327163-89
0.198

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.197

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.197

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O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2CN2[C@@H]1CCCS2(=O)=O

MIC-UNK-89b52b17-4
0.196

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

MAR-TRE-0fda4e82-60
0.196

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COC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-24
0.195

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Cc1cc([C@@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

ALP-POS-4f3627cc-1
0.195

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.195

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-10
0.195

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Cc1cc([C@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

MAK-UNK-0d6072ac-21
0.195

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C[O+]C(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-25
0.195

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C[C@H](C(=O)O)c1nnc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-34
0.195

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

MAR-TRE-a3327163-54
0.194

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C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-5
0.194

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CC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-11
0.194

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CCc1nc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-94
0.194

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.193

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-12
0.193

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N#CCN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-11
0.193

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N#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-5
0.193

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N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.192

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COc1ccnc(NC(=O)C(C#N)c2cccc(Cl)c2)c1

RIT-UNK-fa3975ff-1
0.191

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

MAR-TRE-6c5ef77a-43
0.191

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Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.190

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Cc1c(C(C)C(=O)CCCOC(C)C)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-9
0.189

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-3
0.189

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COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-9
0.189

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

MAR-TRE-0fda4e82-96
0.189

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CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-100
0.189

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CNC(COC(C)C)C(C)c1ccc2c([nH]c3ccc(Cl)cc32)c1C

MAK-UNK-230cdef2-1
0.189

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

MAR-TRE-6c5ef77a-92
0.189

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.189

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N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-1
0.189

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N#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-8
0.189

View
O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2CN2[C@@H]1CCS2(=O)=O

MIC-UNK-89b52b17-5
0.189

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N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.189

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N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-7
0.189

View
N#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-2
0.189

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.188

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O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

MAR-TRE-f5c2d31c-14
0.188

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CN(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-13
0.188

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

MAK-UNK-0d6072ac-23
0.188

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.188

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Discussion:

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