Molecule Details

MAK-UNK-be3f299e-9 View Submission
N#CCC1(O)CCOCC1
Molecular Properties
SMILES:
N#CCC1(O)CCOCC1
MW: 141.08
Fraction sp3: 0.86
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 53.25
cLogP: 0.44
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-022-366-591

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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

MAK-UNK-be3f299e-3
0.209

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.209

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

MAK-UNK-be3f299e-5
0.200

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N#CCCSCc1ccc(C(=O)O)o1

MAR-TRE-1c920f6f-55
0.196

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O=C(NCC1(c2nc[nH]n2)CCOCC1)c1cncnc1

MAR-TRE-c317dd82-86
0.191

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CCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-79
0.186

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.184

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CC(C)(C#CCN1CCOCC1)OCCC#N

MAR-TRE-6c5ef77a-21
0.183

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.179

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.178

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Cc1csc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-66
0.176

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Cc1cc(C2(NC(=O)c3cncnc3)CCOCC2)on1

MAR-TRE-e82e6c98-66
0.176

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.175

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.172

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.171

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.171

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.170

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COc1ncc(NC(=O)C2(CN)CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-38
0.167

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CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-83
0.167

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N#CCF

ABI-SAT-2adc218e-7
0.167

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.167

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CN(C)S(=O)(=O)NCC1(CNC(=O)c2cncnc2)CCOCC1

MAR-TRE-be9ff7d2-54
0.167

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Cc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-37
0.167

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NCC1(C(=O)Nc2cc(Br)cnc2O)CCOCC1

MAR-TRE-7f7bb9f0-94
0.164

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Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.164

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Oc1cccnc1CN1CCC2(CCOCC2)C1

RAF-POL-950dada1-18
0.164

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.163

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CCc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-25
0.162

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Clc1cccc(CC2(c3ccc4cc3C4)CCOCC2)c1

SAD-SAT-7d5528d9-20
0.162

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.161

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

MAR-TRE-14ce9fd6-98
0.160

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.159

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.159

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CC(C)c1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-12
0.158

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COCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-2
0.158

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

MAK-UNK-95198336-14
0.158

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.158

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COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O

MAR-TRE-9c797165-41
0.157

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.157

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.157

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.156

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.156

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.156

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.155

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.155

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N#CN1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-17
0.155

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O=C(NC1(c2cccc(F)c2)CCOCC1)c1cncnc1

MAR-TRE-799db12b-54
0.155

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O=C(NC1(c2cccc(Br)c2)CCOCC1)c1cncnc1

MAR-TRE-8190bb11-20
0.155

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O=C(NCC1(c2n[nH]c(C3CC3)n2)CCOCC1)c1cncnc1

MAR-TRE-a9136c7b-7
0.154

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N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2

MAR-TRE-c317dd82-53
0.154

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.154

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N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.154

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O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-55
0.154

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Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-11
0.153

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CC(C)c1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-c317dd82-62
0.153

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.153

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

MAR-TRE-14ce9fd6-99
0.152

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N#CC12CC1C2

MAK-UNK-95198336-2
0.152

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COC(=O)CC1(NC(=O)c2cncnc2)CCOC1

MAR-TRE-e82e6c98-55
0.152

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O=C(NC1(c2nc(C3CC3)no2)CCOCC1)c1cncnc1

MAR-TRE-a9136c7b-97
0.151

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COCc1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-c317dd82-47
0.150

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.150

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.149

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.149

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CC1=CCC(O)(C(C)C)CC1

SUN-DEP-1496052a-2
0.149

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N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.149

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.149

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

MAR-TRE-14ce9fd6-74
0.148

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

MAR-TRE-6c5ef77a-34
0.148

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O=C(NC1(c2nnn[nH]2)CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-76
0.147

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.147

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Cc1ccc(-c2nn(CCC#N)cc2/C=N/O)o1

MAR-TRE-6c5ef77a-56
0.147

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.147

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.147

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

MAR-TRE-6c5ef77a-6
0.146

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.146

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Cc1ccncc1NC(=O)C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-4
0.146

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N=C(N=C(N)N)N1CCOCC1

KEI-TRE-fa9ada3e-9
0.146

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

MAR-TRE-1c920f6f-89
0.146

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N#CN1CCN(CN2CCOCCS2(=O)=O)CC1

JOH-UNI-27ac80fd-21
0.145

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.145

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.145

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N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-1
0.145

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NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.145

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

MAK-UNK-6ca90168-18
0.143

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CC(C)(C)c1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-91
0.143

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.143

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.143

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COc1cccc(C2(NC(=O)c3cncnc3)CCOCC2)c1F

MAR-TRE-a9136c7b-27
0.143

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

MAK-UNK-6c8f5f75-1
0.143

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N#CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21

MAR-TRE-a3327163-45
0.141

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.141

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N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.141

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Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.141

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

MAR-TRE-a3327163-63
0.141

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.140

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.140

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O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1

MAR-TRE-4f781e27-53
0.139

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Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1

TAT-ENA-80bfd3e5-27
0.139

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CC(=O)Nc1cnccc1C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-5
0.139

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Discussion:

Contributor: Maksym Voznyy - Sat, 23 May 2020 13:48:14 +0000