Molecule Details

ABI-SAT-e641dd33-5 View Submission
N#CC(C(F)(F)F)S(=O)(=O)C1CC1
Molecular Properties
SMILES:
N#CC(C(F)(F)F)S(=O)(=O)C1CC1
MW: 213.01
Fraction sp3: 0.83
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 57.93
cLogP: 1.02
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ABI-SAT-e641dd33-2
0.516

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

ABI-SAT-e641dd33-3
0.484

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

ABI-SAT-e641dd33-4
0.432

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.257

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

ABI-SAT-ddc50085-3
0.235

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

ABI-SAT-e641dd33-1
0.229

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

MAK-UNK-95198336-12
0.220

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

MAK-UNK-be3f299e-3
0.205

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.200

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

MAK-UNK-95198336-13
0.200

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.200

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

ABI-SAT-2adc218e-1
0.200

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

ABI-SAT-128a7dc3-9
0.196

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

ABI-SAT-128a7dc3-7
0.191

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

ASH-UNK-e28bb067-2
0.189

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N#CC1CC1

MAK-UNK-95198336-1
0.188

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.188

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

ABI-SAT-3cb25904-2
0.184

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

ABI-SAT-2adc218e-10
0.182

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.176

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.176

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

JON-UIO-066ce08b-6
0.176

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

VIJ-CYC-1a381570-12
0.175

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

ABI-SAT-3cb25904-4
0.175

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.175

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.174

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.172

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.171

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.171

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

MAK-UNK-95198336-17
0.171

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

ABI-SAT-3cb25904-5
0.171

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.167

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

MAK-UNK-95198336-15
0.167

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

SAD-SAT-edc8a235-9
0.167

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

ABI-SAT-ddc50085-4
0.164

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

SAD-SAT-89668ff1-9
0.162

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

SAD-SAT-89668ff1-8
0.161

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.159

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

ABI-SAT-37d087dc-1
0.157

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.154

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

MAK-UNK-95198336-14
0.154

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.153

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.152

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.150

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.150

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.149

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

MAR-TRE-14ce9fd6-99
0.149

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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C

MAT-POS-7ed7af85-1
0.149

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

DRV-UNK-7620afc8-1
0.148

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.148

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N#CC12CC1C2

MAK-UNK-95198336-2
0.147

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.145

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.145

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.145

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.145

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.143

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.143

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NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1

WAR-XCH-b72a1bbc-44
0.143

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.143

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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1NCNC1=O)C2(C)C

ALE-ALC-f14a0fae-1
0.141

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N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.141

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.141

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.140

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

MAK-UNK-6c8f5f75-1
0.140

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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
0.139

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.139

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.139

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.139

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.139

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O=C(CCl)N1CCC(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-6
0.138

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N#Cc1ccc(S(=O)(=O)CCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)nc1

UNK-CYC-68f84b31-91
0.138

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cnccc3C(F)(F)F)C2)CCC1

EDJ-MED-343bb62d-4
0.137

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)Cl)S(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3NCNC3=O)[C@H]21

JAK-UCS-5a86e276-1
0.137

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.136

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.136

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N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-36
0.136

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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@H]1C(=O)NCC1N)C2(C)C

ALE-ALC-eee7d543-1
0.135

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N#Cc1ccc(SCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-34
0.135

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.135

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.135

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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
0.135

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

MAR-TRE-14ce9fd6-98
0.135

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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
0.135

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O=C(CCl)N1CCC(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-7
0.134

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N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1

FAR-UNI-736b943a-9
0.134

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

DAV-AUT-fa25ac7f-1
0.133

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N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.133

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.133

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

JOH-UNI-c7afdb96-1
0.133

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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
0.133

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CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.133

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CCCC(C#N)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-32
0.133

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N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.133

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CCN(CC(C)C#N)C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-31
0.133

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CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-57
0.132

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

SAD-SAT-edc8a235-7
0.132

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CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cnccc2C(F)(F)F)C1

EDJ-MED-343bb62d-3
0.132

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-42
0.132

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.132

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Discussion:

Contributor: Abintha, SATEC - Tue, 26 May 2020 16:13:55 +0000