Molecule Details

ASH-UNK-e28bb067-6 View Submission
COC1CC1C#N
Molecular Properties
SMILES:
COC1CC1C#N
MW: 97.05
Fraction sp3: 0.8
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 33.02
cLogP: 0.54
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-90842042
Mcule: MCULE-2983127683

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

LON-WEI-8f408cad-3

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.455

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.435

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.375

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CSC1CC1C#N

ASH-UNK-e28bb067-7
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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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
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)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.220

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.214

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

MAR-TRE-ebcc4ad6-27
0.200

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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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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.188

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

ABI-SAT-3cb25904-4
0.182

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COC1CCC(C2CCN(C(C)(C)O)CN2)CC1O

VIT-UNK-b055a17e-1
0.182

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.179

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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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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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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.162

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.161

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.161

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.158

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.158

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.158

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COC1CC2=CC=CNC2CC1OS(=O)(=O)O

WIL-LEE-364b6ea8-12
0.155

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.154

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.154

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

MAK-UNK-be3f299e-3
0.154

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COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.154

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

MAR-TRE-0fda4e82-8
0.153

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

SAD-SAT-6b5a89f0-7
0.152

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

AAR-RCN-390aeb1f-1
0.152

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.152

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.150

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.150

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

ABI-SAT-2adc218e-1
0.150

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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#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.147

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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
0.147

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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
0.147

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

MAR-TRE-6c5ef77a-34
0.146

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CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.145

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COC1COCC1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-72
0.145

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

ABI-SAT-2adc218e-9
0.143

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
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#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.140

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.139

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.137

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.136

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N#CCl

MAK-UNK-4b073b5c-9
0.136

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.136

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CNC1C=C(C(C2CCPC2)C2CNC(S(N)(=O)=O)C(C#N)C2)C=CN1C(=O)CCl

YOI-UNK-144e4c15-4
0.136

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.136

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.136

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

MAK-UNK-be3f299e-5
0.135

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.135

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

MAR-TRE-1c920f6f-13
0.134

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
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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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.133

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

MAR-TRE-14ce9fd6-60
0.133

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
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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CCOC1CCC(C#N)c2cc(-c3nnco3)sc21

DOU-UNK-b5326f8f-16
0.132

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.132

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

SAD-SAT-edc8a235-7
0.130

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CC(=O)OC1CC(C)CCC1C(C)C

MAK-UNK-0cb6a3ad-6
0.130

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C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-4
0.130

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

ABI-SAT-e641dd33-1
0.129

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

DOU-UNK-b5326f8f-1
0.129

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COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-26
0.128

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.128

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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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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.127

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Discussion:

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