Molecule Details

ABI-SAT-2adc218e-1 View Submission
N#CC1C=NN=S1C(F)(F)F
Molecular Properties
SMILES:
N#CC1C=NN=S1C(F)(F)F
MW: 180.99
Fraction sp3: 0.5
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 48.51
cLogP: 1.2
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.231

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.229

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.225

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

ABI-SAT-2adc218e-10
0.209

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

ABI-SAT-3cb25904-4
0.205

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.205

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

ABI-SAT-e641dd33-5
0.200

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.189

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

ABI-SAT-e641dd33-4
0.189

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

ABI-SAT-e641dd33-3
0.179

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.176

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.176

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

ABI-SAT-e641dd33-2
0.175

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

ABI-SAT-128a7dc3-9
0.173

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.171

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.171

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.171

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.171

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.171

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

YOI-UNK-4c10088f-3
0.167

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.167

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.167

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

ABI-SAT-aa268ad7-6
0.161

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.156

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N#CC1CC1

MAK-UNK-95198336-1
0.152

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.152

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.150

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.150

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.149

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N#Cc1cn(C2N=CC(F)=C2F)s1

YOI-UNK-50175d1a-1
0.148

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.147

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.146

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.146

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-19
0.145

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

ABI-SAT-ddc50085-4
0.143

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.143

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.143

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.141

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.140

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.140

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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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N#CC(Cc1ccccc1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-41
0.138

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.138

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.136

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
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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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.135

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.135

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.135

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
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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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.133

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N#CC1CN(C(=O)C(=O)Nc2cccc(-n3nccc3C(F)(F)F)c2)CCO1

UNK-CYC-68f84b31-13
0.133

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N#CC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)c1c(F)cccc1Cl

UNK-CYC-68f84b31-53
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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CCN(CC(C)C#N)C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-31
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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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.132

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

ABI-SAT-897caeb8-5
0.131

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CC(C)c1nc(C#N)c(NNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)o1

UNK-CYC-68f84b31-90
0.130

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N#Cc1cc(C(F)F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-8
0.130

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.130

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.130

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N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.129

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.129

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N#CC1C=CC(c2cccnc2)=NC1=O

MAR-TRE-1c920f6f-64
0.129

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

ABI-SAT-a53b70f8-3
0.128

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

ASH-UNK-e28bb067-2
0.128

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.128

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.127

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

MAK-UNK-6c8f5f75-5
0.127

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.127

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

JOH-UNI-9dc98897-2
0.127

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.127

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.127

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

UNK-CYC-68f84b31-83
0.126

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CCC(CC#N)NC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-43
0.126

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N#CCF

ABI-SAT-2adc218e-7
0.125

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N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1

JON-UIO-066ce08b-12
0.125

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.125

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CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.125

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O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-1
0.123

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CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.122

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

UNK-CYC-68f84b31-68
0.122

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.122

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.122

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.122

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.122

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N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-24
0.121

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CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1)n1cccn1

UNK-CYC-68f84b31-88
0.121

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.120

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

ABI-SAT-128a7dc3-7
0.120

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CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-80
0.120

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

JOH-UNI-c7afdb96-8
0.119

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.119

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.119

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N#Cc1c[nH]c2ccc(C(F)(F)F)cc12

ABI-SAT-aa268ad7-1
0.119

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.119

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 16:58:55 +0000