Molecule Details

ABI-SAT-ddc50085-3 View Submission
CS(=O)(=O)C1CCC(CF)C(C#N)C1
Molecular Properties
SMILES:
CS(=O)(=O)C1CCC(CF)C(C#N)C1
MW: 219.07
Fraction sp3: 0.89
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 57.93
cLogP: 1.31
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAK-UNK-95198336-13
0.357

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

MAK-UNK-95198336-12
0.341

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.282

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

ABI-SAT-3cb25904-5
0.267

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

ABI-SAT-3cb25904-2
0.264

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.250

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.250

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

MAK-UNK-95198336-15
0.244

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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
0.241

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

ASH-UNK-e28bb067-9
0.241

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

ABI-SAT-e641dd33-5
0.235

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.225

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

ABI-SAT-e641dd33-3
0.222

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.222

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.222

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.213

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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
0.212

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.210

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.209

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

ABI-SAT-128a7dc3-7
0.204

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

MAK-UNK-6c8f5f75-1
0.200

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

MAK-UNK-95198336-14
0.200

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

ABI-SAT-2adc218e-10
0.196

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

ABI-SAT-37d087dc-1
0.193

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

SAD-SAT-edc8a235-7
0.190

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

MAK-UNK-95198336-17
0.188

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.188

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

SAD-SAT-edc8a235-9
0.186

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

MAK-UNK-95198336-9
0.185

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.183

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

ABI-SAT-e641dd33-1
0.182

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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
0.182

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

MAR-TRE-a3327163-19
0.179

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

MAK-UNK-95198336-10
0.179

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.178

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.178

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

MAK-UNK-6c8f5f75-2
0.177

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.175

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N#CC1CC1

MAK-UNK-95198336-1
0.175

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

SAD-SAT-89668ff1-8
0.174

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.172

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.172

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.171

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

MAK-UNK-be3f299e-3
0.170

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

VIJ-CYC-1a381570-12
0.169

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.167

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.167

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

SAD-SAT-6b5a89f0-4
0.167

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CS(=O)(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-33
0.167

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.167

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

MAK-UNK-6c8f5f75-3
0.167

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

SAD-SAT-6b5a89f0-5
0.167

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

ABI-SAT-e641dd33-2
0.167

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.167

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

SAD-SAT-6b5a89f0-7
0.167

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.167

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

ABI-SAT-3cb25904-4
0.167

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccc(F)c1

MAK-UNK-3f402c2b-2
0.167

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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
0.165

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

MAR-TRE-a3327163-68
0.164

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCC2F)CC1

KAT-UNK-c8a6cb16-1
0.164

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

IND-SYN-2c708b29-5
0.164

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

IND-SYN-aa221fbf-1
0.164

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.164

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NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1

SEL-UNI-cd366922-3
0.163

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

MAR-TRE-0fda4e82-8
0.163

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CC1CC(CN(C)C(=O)NC2CC2C(C)C2NC3CN(CCN3C3CCC(S(C)(=O)=O)CC3)N2)NO1

ALI-UNA-2b043f64-1
0.162

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Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-5
0.162

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

MAR-UNI-9d4da90d-2
0.162

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

MAR-TRE-6c5ef77a-34
0.161

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CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-57
0.161

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

ABI-SAT-e641dd33-4
0.161

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.161

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

SAD-SAT-d8079f6f-1
0.161

View
CCOC1CCC(C#N)c2cc(-c3nnco3)sc21

DOU-UNK-b5326f8f-16
0.160

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N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.160

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.160

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

DOU-UNK-b5326f8f-1
0.160

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

ABI-SAT-2adc218e-5
0.160

View
CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.159

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.159

View
CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.159

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

MAR-TRE-14ce9fd6-94
0.159

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

ABI-SAT-ddc50085-4
0.159

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)C2C=CC=C2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-2
0.158

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.157

View
N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.157

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

JON-UIO-066ce08b-6
0.157

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

DAV-AUT-fa25ac7f-5
0.157

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.157

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CNC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-bf9c9ac8-4
0.156

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.156

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.156

View
Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-5
0.155

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

DAV-AUT-fa25ac7f-2
0.155

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CCc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-2
0.155

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.155

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CC(C#N)C(=O)NC1CC2CCC1N(C(=O)CC(C)C1CCCO1)C2

UNK-CYC-68f84b31-33
0.154

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CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.154

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1F

MAK-UNK-3f402c2b-11
0.154

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Discussion:

Contributor: Abintha, SATEC - Sun, 14 Jun 2020 16:01:55 +0000