Molecule Details

AHN-ATE-25a8153f-1 View Submission
N#CCC1C=CC=C1
Molecular Properties
SMILES:
N#CCC1C=CC=C1
MW: 105.06
Fraction sp3: 0.29
HBA: 1
HBD: 0
Rotatable Bonds: 1
TPSA: 23.79
cLogP: 1.64
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.258

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.250

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.250

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.235

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N#CCF

ABI-SAT-2adc218e-7
0.208

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

MAR-TRE-14ce9fd6-99
0.205

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.179

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.179

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.179

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.174

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.172

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

MAK-UNK-6c8f5f75-5
0.170

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.167

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.167

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

SAD-SAT-edc8a235-9
0.167

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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#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.161

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

MAR-TRE-14ce9fd6-98
0.156

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

ABI-SAT-37d087dc-1
0.156

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.154

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N#CCCNCC1COc2ccccc2O1

MAR-TRE-a3327163-81
0.153

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

MAK-UNK-95198336-14
0.152

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.151

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N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.150

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.150

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.149

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N#CC1CC1

MAK-UNK-95198336-1
0.148

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

ABI-SAT-897caeb8-5
0.148

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

MAR-TRE-d3c2bf0e-30
0.146

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.145

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.143

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.143

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N#CC12CC1C2

MAK-UNK-95198336-2
0.143

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.143

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.143

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.143

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Cc1cc(C)c2nc(SCC#N)cc(C)c2c1

MAR-TRE-14ce9fd6-88
0.140

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Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.140

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.140

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.139

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

MAR-TRE-6c5ef77a-6
0.139

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.138

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

MAK-UNK-6ca90168-18
0.136

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.136

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.135

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

MAR-TRE-1c920f6f-59
0.135

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N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-0fda4e82-48
0.135

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.135

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.133

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

MAR-TRE-d3c2bf0e-49
0.133

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.133

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.133

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.133

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

MAR-TRE-d3c2bf0e-81
0.133

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.133

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CN(C)c1nc(SCC#N)nc(N(C)C)n1

MAR-TRE-6c5ef77a-91
0.133

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

MAR-TRE-a3327163-52
0.133

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.132

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.132

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.132

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.132

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.132

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.131

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N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.130

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N#CCl

MAK-UNK-4b073b5c-9
0.130

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CC#N

MAK-UNK-4b073b5c-7
0.130

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.130

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

MAR-TRE-14ce9fd6-78
0.130

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.130

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.129

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.129

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.129

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.129

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

MAR-TRE-1c920f6f-80
0.128

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

MAR-TRE-1c920f6f-72
0.128

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

MAR-TRE-0fda4e82-50
0.128

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CSc1nc(N)nc(SC2C=CCCC2)c1C#N

MAR-TRE-f5c2d31c-61
0.127

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

ABI-SAT-128a7dc3-9
0.125

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

MAR-TRE-1c920f6f-71
0.125

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.125

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.125

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

AAR-RCN-390aeb1f-1
0.125

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.125

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.125

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

ABI-SAT-2adc218e-10
0.125

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.125

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

ABI-SAT-aa268ad7-5
0.125

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.125

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.125

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.123

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

IND-SYN-2c708b29-5
0.122

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

IND-SYN-aa221fbf-1
0.122

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

MAR-TRE-0fda4e82-74
0.122

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.122

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

MAR-TRE-0fda4e82-41
0.122

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

MAR-TRE-6c5ef77a-62
0.122

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

MAK-UNK-be3f299e-3
0.122

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.122

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.121

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Discussion:

Contributor: Ahnaf Khan, ATEC - Fri, 29 May 2020 06:17:48 +0000