Molecule Details

ABI-SAT-f7794817-3 View Submission
N#Cc1c(Cl)c1=O
Molecular Properties
SMILES:
N#Cc1c(Cl)c1=O
MW: 112.97
Fraction sp3: 0.0
HBA: 2
HBD: 0
Rotatable Bonds: 0
TPSA: 40.86
cLogP: 0.45
Covalent Warhead: ✗
Covalent Fragment: ✗

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.318

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N#CCl

MAK-UNK-4b073b5c-9
0.235

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.233

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.212

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N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.200

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.200

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

MAR-TRE-6c5ef77a-6
0.200

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

MAK-UNK-95198336-17
0.200

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.196

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.194

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.192

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

ABI-SAT-128a7dc3-7
0.189

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.188

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.186

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

MAR-TRE-6c5ef77a-23
0.185

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.182

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CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.182

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.180

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.179

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.179

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.179

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Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.179

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.178

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.176

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

MAR-TRE-6c5ef77a-15
0.175

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.174

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.173

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.172

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.172

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.172

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.171

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

MAR-TRE-1c920f6f-72
0.171

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Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.170

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.170

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.167

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

MAK-UNK-72659d64-10
0.167

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.167

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.167

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CC#N

MAK-UNK-4b073b5c-7
0.167

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.167

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.167

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C=CC(=O)Nc1ccc(Cl)c(C#N)c1

DAV-IMP-59dd6621-1
0.167

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.167

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

MAR-TRE-1c920f6f-71
0.167

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.164

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.164

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Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.164

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.164

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Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.163

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.163

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.162

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.162

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.161

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.161

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.161

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.161

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C=COC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-25
0.161

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CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-a3327163-10
0.161

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.160

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.159

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.159

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

MAK-UNK-72659d64-17
0.159

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

MAR-TRE-0fda4e82-55
0.159

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.159

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.159

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.159

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O=c1nn1

MAK-UNK-4b073b5c-5
0.158

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.158

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CCc1nc(SC(C)C(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-75
0.157

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.156

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.156

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.156

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.156

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.156

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.156

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N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.156

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N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1

ABI-SAT-4d06482b-4
0.155

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.155

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.155

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.154

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

MAK-UNK-6ca90168-17
0.154

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

MAK-UNK-95198336-15
0.154

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

MAK-UNK-6c8f5f75-1
0.154

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

SAD-SAT-edc8a235-9
0.154

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.154

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Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.154

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

MAK-UNK-72659d64-12
0.152

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

MAR-TRE-3724962b-26
0.152

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.152

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N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl

MAR-TRE-6c5ef77a-44
0.152

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.152

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.152

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.152

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.151

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N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-81
0.150

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CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12

MAT-GIT-deadff56-2
0.150

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

MAR-TRE-a3327163-52
0.150

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

ASH-UNK-e28bb067-9
0.150

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O=C1NC(=O)N1

MAK-UNK-4b073b5c-3
0.150

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.150

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Discussion:

Contributor: Abintha, SATEC - Fri, 22 May 2020 18:33:47 +0000