Molecule Details

ABI-SAT-3cb25904-5 View Submission
CC1C(C#N)C1S(C)(=O)=O
Molecular Properties
SMILES:
CC1C(C#N)C1S(C)(=O)=O
MW: 159.04
Fraction sp3: 0.83
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: 0.19
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.435

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.385

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.385

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

MAK-UNK-95198336-13
0.355

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

ABI-SAT-2adc218e-5
0.344

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

MAK-UNK-95198336-12
0.333

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

ABI-SAT-3cb25904-4
0.323

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

MAK-UNK-95198336-15
0.286

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

ABI-SAT-e641dd33-1
0.276

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

ABI-SAT-ddc50085-3
0.267

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.259

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

MAK-UNK-95198336-14
0.258

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

ABI-SAT-e641dd33-3
0.250

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.250

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

ABI-SAT-128a7dc3-7
0.250

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

ABI-SAT-3cb25904-2
0.238

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

MAK-UNK-95198336-17
0.235

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

ABI-SAT-2adc218e-9
0.235

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.233

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.207

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.206

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.206

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.206

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

SAD-SAT-edc8a235-9
0.200

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.191

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

ABI-SAT-27442b71-2
0.186

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N#CC1CC1

MAK-UNK-95198336-1
0.185

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.176

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.176

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.176

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CC#N

MAK-UNK-4b073b5c-7
0.174

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.172

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.172

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

ABI-SAT-e641dd33-2
0.171

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.171

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

ABI-SAT-e641dd33-5
0.171

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N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.170

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

MAK-UNK-6c8f5f75-3
0.170

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

SAD-SAT-6b5a89f0-5
0.170

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

SAD-SAT-6b5a89f0-7
0.170

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.167

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.167

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

MAK-UNK-95198336-9
0.167

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.167

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.167

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.167

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.167

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C[C@H]1c2cnc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-1
0.162

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.161

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.160

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

MAK-UNK-6c8f5f75-1
0.159

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

MAK-UNK-95198336-10
0.159

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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
0.158

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.158

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.156

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

ASH-UNK-e28bb067-9
0.156

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

ABI-SAT-37d087dc-1
0.152

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

SAD-SAT-edc8a235-7
0.149

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

MAR-TRE-0fda4e82-51
0.148

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.147

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.146

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

MAK-UNK-6c8f5f75-4
0.146

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

SAD-SAT-6b5a89f0-4
0.146

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CC1COC(c2ccc([S@](C)(=N)=O)cc2)CN(C)C1=O

MIK-CHE-f7b1aeed-1
0.145

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.143

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.143

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.143

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.143

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.143

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

MAK-UNK-6c8f5f75-5
0.143

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.143

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C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-5
0.141

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

MAR-TRE-a3327163-57
0.140

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

MAK-UNK-10dfa458-46
0.140

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

MAR-TRE-6c5ef77a-73
0.140

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

MAK-UNK-72659d64-14
0.140

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

ABI-SAT-e641dd33-4
0.140

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

MAR-TRE-6c5ef77a-34
0.140

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.140

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C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-2
0.139

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CC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-1
0.139

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C[C@H]1CN(c2cncc3ccccc23)C(=O)[C@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-99706bb8-1
0.139

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C[C@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-17e27e9c-1
0.139

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C[C@@H]1CN(c2cncc3ccccc23)C(=O)[C@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-623fe2a6-1
0.139

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C[C@@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-2c0ad173-1
0.139

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N#CC12CC1C2

MAK-UNK-95198336-2
0.138

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

SAD-SAT-89668ff1-8
0.138

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

MAR-TRE-6c5ef77a-76
0.137

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Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.137

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

MAK-UNK-6c8f5f75-2
0.137

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CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-3
0.136

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.136

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.136

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.136

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.136

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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
0.135

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.135

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CC(O)N1CCN(C2=C(C#N)C(F)=C(Cl)CC2C(O)S(N)(=O)=O)CC1C

JON-UIO-f971c856-5
0.135

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.135

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.135

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 20:31:10 +0000