Molecule Details

ABI-SAT-95eab675-1 View Submission
Cn1cc(C#N)s1
Molecular Properties
SMILES:
Cn1cc(C#N)s1
MW: 112.01
Fraction sp3: 0.25
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 28.72
cLogP: 0.96
Covalent Warhead: ✗
Covalent Fragment: ✗

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

YOI-UNK-50175d1a-1
0.317

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

YOI-UNK-4c10088f-3
0.310

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.250

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.242

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.239

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.233

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

MAR-TRE-6c5ef77a-73
0.222

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.220

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.220

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

MAR-TRE-6c5ef77a-76
0.217

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.216

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.216

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Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.214

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.212

View
N#Cc1nncs1

MAK-UNK-987948f6-14
0.212

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.212

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.211

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.208

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.206

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.206

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.206

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.200

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.200

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.200

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.195

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.194

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.194

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.191

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.191

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.191

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

ABI-SAT-ddc50085-4
0.191

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.191

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.191

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N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-70
0.190

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.190

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CC#N

MAK-UNK-4b073b5c-7
0.190

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.190

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.189

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.189

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.189

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.189

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.189

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.189

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.189

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

MAK-UNK-10dfa458-46
0.189

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Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.189

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.188

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.188

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.188

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.186

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.185

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.185

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.183

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.183

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.182

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.182

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.182

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.182

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.180

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

JOH-UNI-27ac80fd-36
0.180

View
CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.180

View
N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.180

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.179

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.179

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

DRR-IMP-dff87f5e-9
0.179

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.179

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.179

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.179

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

MAR-TRE-1c920f6f-71
0.178

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.178

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

MAK-UNK-95198336-17
0.176

View
Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.176

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

MAR-TRE-6c5ef77a-6
0.176

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.176

View
CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.175

View
CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.175

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.175

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CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.175

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.175

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.175

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

MAR-TRE-0fda4e82-41
0.174

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

IND-SYN-aa221fbf-1
0.174

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.174

View
CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.174

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

IND-SYN-2c708b29-5
0.174

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.174

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

DRV-UNK-7620afc8-1
0.174

View
CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.173

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.173

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.173

View
Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-31
0.172

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.172

View
N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.172

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.172

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.172

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.171

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.171

View
N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.171

View
N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.170

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Discussion:

Contributor: Abintha, SATEC - Wed, 27 May 2020 01:18:09 +0000