Molecule Details

ABI-SAT-e641dd33-4 View Submission
N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1
Molecular Properties
SMILES:
N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1
MW: 241.01
Fraction sp3: 0.67
HBA: 5
HBD: 1
Rotatable Bonds: 2
TPSA: 82.32
cLogP: -0.19
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ABI-SAT-e641dd33-5
0.432

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

ABI-SAT-37d087dc-1
0.417

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

ABI-SAT-e641dd33-3
0.375

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

ABI-SAT-e641dd33-2
0.366

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.209

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.205

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

ABI-SAT-2adc218e-1
0.189

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

MAK-UNK-95198336-13
0.188

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.188

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N#CC(CC(=O)C1N=CC(Cl)N1)C(N)=O

ABI-SAT-897caeb8-5
0.182

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

ABI-SAT-e641dd33-1
0.182

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

ABI-SAT-ddc50085-4
0.177

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

ABI-SAT-2adc218e-10
0.173

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

JON-UIO-066ce08b-6
0.171

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.170

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

MAK-UNK-be3f299e-3
0.170

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.167

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.167

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

ABI-SAT-128a7dc3-9
0.167

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.163

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

MAR-TRE-0fda4e82-55
0.161

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

ABI-SAT-ddc50085-3
0.161

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

ABI-SAT-128a7dc3-7
0.161

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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
0.158

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

UNK-CYC-68f84b31-1
0.157

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.157

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N#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-10dfa458-27
0.157

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

MAK-UNK-95198336-12
0.157

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CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1

ABI-SAT-a53b70f8-4
0.157

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

ABI-SAT-aa268ad7-6
0.156

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N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F

JOH-UNI-9dc98897-2
0.156

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.155

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N#Cc1cncc(C(=O)CS(=O)(=O)Cc2ncc(C(F)(F)F)[nH]2)c1

ABI-SAT-a53b70f8-3
0.155

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.153

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.153

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.153

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.153

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N#CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-43
0.153

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

ASH-UNK-e28bb067-2
0.152

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

YOI-UNK-144e4c15-2
0.152

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O=C1CC(=O)CC([C@@H](NS(=O)(=O)c2cccs2)c2ccc(F)cc2)C1

DEM-REL-172c3d60-1
0.152

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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
0.152

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

VIJ-CYC-1a381570-12
0.152

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

JOH-UNI-c7afdb96-8
0.151

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-9a85a81e-1
0.150

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-890838c9-1
0.150

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Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F

ABI-SAT-a53b70f8-5
0.149

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.149

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N#CC1(c2ccc(S(=O)(=O)NCCOc3c[nH]nc3C(F)(F)F)cc2)CC1

VIJ-CYC-1a381570-9
0.148

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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
0.147

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

JOH-UNI-c7afdb96-7
0.147

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

MAR-TRE-9d18ae8c-87
0.147

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.147

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.146

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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
0.146

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

DRV-UNK-7620afc8-1
0.145

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

MAK-UNK-6c8f5f75-5
0.145

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

MAR-TRE-be9ff7d2-3
0.145

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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
0.144

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N#CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-30
0.143

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

ABI-SAT-3cb25904-4
0.143

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N#Cc1ncc(N2CCCOCC2)cc1C(F)F

JOH-UNI-9dc98897-4
0.143

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O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.143

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

JOH-UNI-c7afdb96-6
0.143

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.143

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N#CC1(NC(=O)c2ccccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-3
0.143

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

MAT-POS-590ac91e-14
0.143

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N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-1
0.141

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.141

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

MAR-TRE-85681e92-52
0.141

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O=C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-5
0.141

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.141

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.140

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

ABI-SAT-3cb25904-5
0.140

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

MAK-UNK-95198336-17
0.140

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

UNK-CYC-68f84b31-7
0.140

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.140

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.140

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CCOC1CN=C2C(C#N)=CC=CN21

MAR-TRE-a3327163-86
0.139

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC(F)(F)F)nc1

BEN-VAN-d2b455e2-20
0.138

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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
0.138

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.138

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O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-2fd8122f-31
0.138

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.137

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.137

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

MAR-TRE-85681e92-37
0.137

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N#CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-29
0.137

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

EDJ-MED-343bb62d-4
0.136

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.136

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.136

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CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(F)(F)C(F)(F)F

UNK-CYC-68f84b31-15
0.136

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Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1

MAR-TRE-67513f76-20
0.136

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

ABI-SAT-3cb25904-2
0.136

View
N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl

MAR-TRE-799db12b-91
0.135

View
N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.135

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.134

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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
0.134

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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
0.133

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N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2

MAR-TRE-c317dd82-53
0.133

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N#Cc1ccc(S(=O)(=O)Cc2ccn(-c3c(F)cccc3F)n2)cc1C(F)(F)F

UNK-CYC-68f84b31-38
0.133

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Discussion:

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