Molecule Details

ASH-UNK-e28bb067-7 View Submission
CSC1CC1C#N
Molecular Properties
SMILES:
CSC1CC1C#N
MW: 113.03
Fraction sp3: 0.8
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 23.79
cLogP: 1.26
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-94888092

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.435

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.391

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.375

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.357

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.357

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.333

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.296

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.290

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.280

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.257

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N#CC1CC1

MAK-UNK-95198336-1
0.250

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.240

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.235

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.231

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.222

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.222

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.222

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.214

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.214

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.214

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.211

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.207

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.200

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.194

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N#CC12CC1C2

MAK-UNK-95198336-2
0.192

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.190

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CC#N

MAK-UNK-4b073b5c-7
0.190

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.190

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.188

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.184

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.182

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.179

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CC1C(C#N)C1S(C)(=O)=O

ABI-SAT-3cb25904-5
0.176

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.171

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.171

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CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.171

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.167

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.163

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.161

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.158

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.154

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.154

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.153

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.152

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

ABI-SAT-e641dd33-3
0.152

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.152

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.150

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.150

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.150

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.147

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.147

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.147

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.146

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.143

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.143

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N#CC1C(O)C1C(N)=O

ABI-SAT-2adc218e-9
0.143

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.140

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

MAK-UNK-6c8f5f75-1
0.140

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.139

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

MAR-TRE-0fda4e82-82
0.138

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N#CCl

MAK-UNK-4b073b5c-9
0.136

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.135

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.135

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.134

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.133

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.133

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.133

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.133

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.132

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.132

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.132

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.130

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.129

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CSc1nc(N)nc(SC2C=CCCC2)c1C#N

MAR-TRE-f5c2d31c-61
0.129

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

ABI-SAT-e641dd33-1
0.129

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N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.128

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.128

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.128

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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.128

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.127

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.127

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.127

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.125

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.125

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.125

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.125

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.123

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

MAR-TRE-6c5ef77a-48
0.123

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

MAR-TRE-1c920f6f-85
0.123

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.122

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N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.122

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N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.122

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.122

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.122

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.122

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.121

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CSC1CN=C(CC=O)C1NCCc1ccccc1

MAK-UNK-194150d3-5
0.121

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.121

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.121

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Discussion:

Contributor: Ashvethaa Rameshkumar - Fri, 22 May 2020 21:19:08 +0000