Molecule Details

ASH-UNK-e28bb067-1 View Submission
CC1C(O)C1C#N
Molecular Properties
SMILES:
CC1C(O)C1C#N
MW: 97.05
Fraction sp3: 0.8
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 44.02
cLogP: 0.14
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-94890605

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

LON-WEI-8f408cad-3

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.588

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.500

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

ABI-SAT-3cb25904-4
0.458

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

ABI-SAT-2adc218e-5
0.423

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

ABI-SAT-2adc218e-9
0.385

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

ABI-SAT-3cb25904-5
0.385

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.333

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.333

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.318

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.296

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.296

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.292

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.261

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.259

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.250

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

ABI-SAT-2adc218e-10
0.250

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N#CC1CC1

MAK-UNK-95198336-1
0.238

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CC#N

MAK-UNK-4b073b5c-7
0.235

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.217

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.214

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.214

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.214

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.214

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.208

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.208

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.208

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.200

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.200

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

MAK-UNK-95198336-13
0.200

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.200

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.194

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.192

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

MAK-UNK-95198336-12
0.188

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COC1C(O)C(O)C(O)C(O)C1O

MAR-TRE-ebcc4ad6-27
0.185

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

MAK-UNK-95198336-10
0.184

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.182

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

ASH-UNK-e28bb067-9
0.179

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.179

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N#CC12CC1C2

MAK-UNK-95198336-2
0.174

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

SAD-SAT-6b5a89f0-7
0.167

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

MAR-TRE-85681e92-35
0.167

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.167

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

MAK-UNK-6c8f5f75-3
0.167

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N#CCl

MAK-UNK-4b073b5c-9
0.167

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

ABI-SAT-128a7dc3-9
0.167

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.163

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

MAK-UNK-95198336-9
0.162

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

ABI-SAT-ddc50085-3
0.159

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

ABI-SAT-128a7dc3-7
0.158

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.156

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.154

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.154

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

MAK-UNK-95198336-15
0.154

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.154

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

MAK-UNK-6c8f5f75-1
0.154

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.154

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.152

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.150

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

ABI-SAT-3cb25904-2
0.150

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.149

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.149

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

ABI-SAT-e641dd33-1
0.148

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.147

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.146

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

MAR-TRE-14ce9fd6-98
0.146

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

ASH-UNK-e28bb067-2
0.143

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.143

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.143

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.143

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

SAD-SAT-edc8a235-7
0.143

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N#CCF

ABI-SAT-2adc218e-7
0.143

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

SAD-SAT-6b5a89f0-5
0.140

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

SAD-SAT-6b5a89f0-4
0.140

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.140

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.140

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.139

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.139

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.139

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

MAK-UNK-be3f299e-3
0.139

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.138

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.138

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.136

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

ABI-SAT-2adc218e-1
0.135

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.135

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.135

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.135

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.135

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C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-37
0.135

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

MAR-TRE-1c920f6f-40
0.135

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.135

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.133

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.133

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.133

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

MAR-TRE-6c5ef77a-73
0.133

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

MAR-TRE-6c5ef77a-34
0.133

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

MAK-UNK-72659d64-14
0.133

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

ABI-SAT-e641dd33-3
0.133

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.132

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.132

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.132

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Discussion:

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