Molecule Details

ABI-SAT-3cb25904-1 View Submission
CC(N)CC#N
Molecular Properties
SMILES:
CC(N)CC#N
MW: 84.07
Fraction sp3: 0.75
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 49.81
cLogP: 0.25
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-75221
Enamine SCR: Z1267773800
Mcule: MCULE-2350352782
MolPort: MolPort-013-055-942

CCC(=N)N

AAR-POS-d2a4d1df-17

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.300

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

ABI-SAT-e641dd33-1
0.292

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N#CCF

ABI-SAT-2adc218e-7
0.263

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

MAK-UNK-95198336-15
0.250

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

SAD-SAT-edc8a235-9
0.250

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.250

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CC#N

MAK-UNK-4b073b5c-7
0.235

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

MAK-UNK-95198336-14
0.222

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.217

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.211

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.200

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

SAD-SAT-89668ff1-8
0.200

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.200

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.194

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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
0.190

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

ASH-UNK-e28bb067-2
0.185

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.174

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.172

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

ABI-SAT-e641dd33-3
0.172

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.172

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

MAK-UNK-be3f299e-3
0.171

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.171

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.170

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N#CCl

MAK-UNK-4b073b5c-9
0.167

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.167

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.167

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.167

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

ABI-SAT-e641dd33-2
0.167

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.167

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.163

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

MAR-TRE-6c5ef77a-6
0.161

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N#CC1C(O)C1C(N)=O

ABI-SAT-2adc218e-9
0.161

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

MAK-UNK-95198336-13
0.161

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.160

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.159

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.159

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

MAR-TRE-14ce9fd6-74
0.159

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

MAR-TRE-1c920f6f-89
0.158

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

MAR-TRE-6c5ef77a-15
0.155

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.154

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

MAK-UNK-6ca90168-18
0.154

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.154

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.154

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.154

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.152

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

MAR-TRE-6c5ef77a-69
0.152

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

MAR-TRE-a3327163-37
0.152

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.150

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

MAR-TRE-6c5ef77a-91
0.150

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.150

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

MAR-TRE-1c920f6f-59
0.149

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

MAR-TRE-85681e92-37
0.148

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.148

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.147

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

ABI-SAT-37d087dc-1
0.146

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

MAR-TRE-14ce9fd6-98
0.146

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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
0.146

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.146

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

VIJ-CYC-1a381570-12
0.146

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CC(NCc1ccc(C#N)cc1)C1CCOC1

MAK-UNK-be3f299e-6
0.145

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

MAR-TRE-14ce9fd6-4
0.145

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

MAR-TRE-6c5ef77a-4
0.145

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

MAR-TRE-0fda4e82-50
0.143

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.143

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.143

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N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.143

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.143

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.143

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.143

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.140

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

ABI-SAT-897caeb8-5
0.140

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.140

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

MAR-TRE-1c920f6f-71
0.140

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.139

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

MAR-TRE-d3c2bf0e-72
0.139

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.138

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.138

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.138

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.137

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.137

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.136

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COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1

MAR-TRE-e86a56b5-79
0.136

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

MAR-TRE-6c5ef77a-62
0.136

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.136

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

MAR-TRE-0fda4e82-41
0.136

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CCC(=N)N

AAR-POS-d2a4d1df-17
0.136

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.136

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

MAR-TRE-0fda4e82-74
0.136

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

MAR-TRE-0fda4e82-97
0.136

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

MAR-TRE-14ce9fd6-99
0.135

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

JOH-UNI-c7afdb96-11
0.135

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Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.135

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.135

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

MAR-TRE-6c5ef77a-34
0.133

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.133

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CCc1nc(SC(C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-73
0.133

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.133

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.133

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.133

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.133

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 20:31:10 +0000