Molecule Details

MAK-UNK-9b4e5ff2-3 View Submission
N#CC1C2CC12
Molecular Properties
SMILES:
N#CC1C2CC12
MW: 79.04
Fraction sp3: 0.8
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 23.79
cLogP: 0.78
Covalent Warhead: ✗
Covalent Fragment: ✔️

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
0.389

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.368

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.350

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.350

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.333

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.333

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N#CC1CC1

MAK-UNK-95198336-1
0.333

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.318

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.300

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.286

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.286

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.280

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.280

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.280

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.273

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.269

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.269

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

ABI-SAT-3cb25904-4
0.269

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.269

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.261

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

MAK-UNK-95198336-13
0.259

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.259

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

ABI-SAT-2adc218e-9
0.259

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

ABI-SAT-3cb25904-5
0.259

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

ABI-SAT-2adc218e-5
0.250

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N#CC12CC1C2

MAK-UNK-95198336-2
0.250

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

MAK-UNK-95198336-12
0.241

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.231

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.227

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

ABI-SAT-2adc218e-10
0.226

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.200

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.200

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.194

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

ABI-SAT-3cb25904-2
0.189

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CC#N

MAK-UNK-4b073b5c-7
0.188

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N#CCl

MAK-UNK-4b073b5c-9
0.188

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.185

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.176

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.176

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

MAK-UNK-6c8f5f75-3
0.175

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.171

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

MAK-UNK-95198336-9
0.171

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.167

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.167

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

ABI-SAT-128a7dc3-7
0.167

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

ABI-SAT-ddc50085-3
0.167

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

MAK-UNK-95198336-10
0.162

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

MAK-UNK-6c8f5f75-1
0.162

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N#CCF

ABI-SAT-2adc218e-7
0.158

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

ASH-UNK-e28bb067-9
0.158

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

SAD-SAT-edc8a235-7
0.150

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.147

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

MAK-UNK-be3f299e-3
0.147

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

SAD-SAT-6b5a89f0-4
0.146

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

SAD-SAT-6b5a89f0-7
0.146

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

SAD-SAT-6b5a89f0-5
0.146

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

ABI-SAT-128a7dc3-9
0.146

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

ABI-SAT-e641dd33-5
0.143

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.143

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

MAR-TRE-14ce9fd6-99
0.143

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.143

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.143

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

ABI-SAT-2adc218e-1
0.143

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.143

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.138

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

MAK-UNK-6c8f5f75-2
0.136

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

MAK-UNK-95198336-17
0.133

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.130

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.125

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

MAR-TRE-14ce9fd6-98
0.125

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.125

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C1CCC2CCC(C1)CC(CCC1CC3CCCCC(CC3)C1)C2

BUT-UNK-efbf8c2c-3
0.125

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.125

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.125

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N#C[C@H]1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-2
0.122

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.120

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.120

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.120

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

MAK-UNK-95198336-15
0.120

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

MAR-TRE-a3327163-19
0.120

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.120

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

SAD-SAT-edc8a235-9
0.120

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.120

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.120

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

MAK-UNK-6c8f5f75-4
0.119

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CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-82
0.118

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.118

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

MAK-UNK-6c8f5f75-5
0.116

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.115

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

ABI-SAT-e641dd33-1
0.115

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.114

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.114

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

ABI-SAT-e641dd33-4
0.114

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

MAR-TRE-6c5ef77a-34
0.114

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N#Cc1cn(C2C=C(F)C=N2)s1

YOI-UNK-4c10088f-3
0.114

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OCC(CO)N[C@H]1C[C@@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O

MAR-TRE-fffca54f-76
0.111

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C1CC23CC2CC2C4C5CC6C7C8CC9CC9(C1)C1C3C(C1C867)C254

FAY-UNK-1ba33a02-1
0.111

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

ASH-UNK-e28bb067-2
0.111

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.111

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.111

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 16:26:30 +0000