Molecule Details

ABI-SAT-128a7dc3-3 View Submission
CC(F)C#N
Molecular Properties
SMILES:
CC(F)C#N
MW: 73.03
Fraction sp3: 0.67
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 23.79
cLogP: 0.87
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: BBV-43540351

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

ABI-SAT-e641dd33-1
0.350

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

ASH-UNK-e28bb067-2
0.333

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.333

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CC#N

MAK-UNK-4b073b5c-7
0.308

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

ABI-SAT-e641dd33-3
0.304

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.300

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N#CCF

ABI-SAT-2adc218e-7
0.250

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

ABI-SAT-e641dd33-2
0.240

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N#CCl

MAK-UNK-4b073b5c-9
0.214

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.211

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.200

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.200

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

ABI-SAT-3cb25904-4
0.192

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.190

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.190

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.188

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

ABI-SAT-e641dd33-5
0.188

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CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1

VIJ-CYC-1a381570-12
0.186

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

MAK-UNK-95198336-15
0.182

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.182

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.182

View
N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.182

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.174

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

MAR-TRE-6c5ef77a-52
0.167

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.167

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

MAK-UNK-95198336-14
0.160

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.160

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N#CC1CC1

MAK-UNK-95198336-1
0.158

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

MAK-UNK-be3f299e-3
0.156

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.154

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.154

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.154

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.154

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.154

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.152

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

ABI-SAT-2adc218e-1
0.152

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.152

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.152

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N#CC12CC1C2

MAK-UNK-95198336-2
0.150

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.150

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.148

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.148

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.148

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.146

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

ABI-SAT-e641dd33-4
0.146

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.146

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Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.146

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CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O

SAD-SAT-89668ff1-8
0.143

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.143

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

ABI-SAT-128a7dc3-7
0.143

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
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#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.143

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.143

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

ABI-SAT-3cb25904-5
0.143

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

MAK-UNK-95198336-13
0.143

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.143

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.143

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CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.143

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.140

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

ABI-SAT-2adc218e-5
0.138

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.138

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.138

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.138

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.138

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.138

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.136

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.136

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.136

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.136

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.133

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

MAK-UNK-95198336-12
0.133

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

MAK-UNK-be3f299e-5
0.133

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.132

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N#CC(N)C(C#N)n1ccn(C(C#N)C(N)C#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-35
0.132

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N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.130

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.130

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.130

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.130

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.130

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.130

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

MAR-TRE-85681e92-35
0.130

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.130

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.130

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N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1

JON-UIO-066ce08b-8
0.127

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COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.127

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.127

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.125

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.125

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.125

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.125

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

AAR-RCN-390aeb1f-1
0.125

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.125

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.125

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

ABI-SAT-2adc218e-10
0.125

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.125

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.125

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.122

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.122

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N#CCC(C(C#N)C#N)n1ccn(C(CC#N)C(C#N)C#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-30
0.122

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 19:58:12 +0000