Molecule Details

MAK-UNK-be3f299e-3 View Submission
N#C[C@@H](N)C1CCOCC1
Molecular Properties
SMILES:
N#C[C@@H](N)C1CCOCC1
MW: 140.09
Fraction sp3: 0.86
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 59.04
cLogP: 0.26
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7875742796

cyanohydrin

N-C-Hal or cyano methyl

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.559

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.265

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N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.242

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COc1ncc(NC(=O)[C@@H](N)C2CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-80
0.235

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.233

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.233

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Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.229

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.224

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.222

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N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.219

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.219

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Cc1noc(C(NC(=O)c2cncnc2)C2CCOCC2)n1

MAR-TRE-be9ff7d2-29
0.217

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O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.217

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C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.215

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CC(NCc1ccc(C#N)cc1)C1CCOC1

MAK-UNK-be3f299e-6
0.213

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.212

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.212

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.211

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Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43
0.211

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.209

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N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

MAR-TRE-9c797165-28
0.205

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N[C@@H](C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1)C1CCOCC1

MAR-TRE-4b834d9a-92
0.205

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.205

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CC(C)c1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-12
0.203

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-35
0.203

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

MAR-TRE-0fda4e82-37
0.197

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

ASH-UNK-e28bb067-2
0.194

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N#CC1CC1

MAK-UNK-95198336-1
0.194

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(c1cccnc1)C1CCOCC1)c1cccnc1

PRA-FNM-00b4ace8-1
0.193

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C[C@@H](NC(=O)N1CCCCCO1)[C@@H]1CCOC1

RAF-POL-950dada1-10
0.185

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.184

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.183

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.182

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.182

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

MAK-UNK-be3f299e-5
0.179

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.178

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.176

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.176

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.176

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.176

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

JOH-UNI-27ac80fd-17
0.175

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.175

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CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1

JON-UNI-2a110085-1
0.175

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.174

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.174

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.173

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NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1
0.172

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.171

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.171

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C[C@@H]1CS/C(=N\NC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C

AAR-POS-dddeddbf-5
0.171

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C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C

MAT-POS-bfefc3ea-1
0.171

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N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.170

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.170

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.169

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

ABI-SAT-e641dd33-1
0.167

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

PET-SGC-cb83a00c-1
0.167

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.167

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.164

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N[C@@H](C1CC1)N1CCCCCC1

JOH-IMS-0f19a540-5
0.163

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.163

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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
0.160

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

ABI-SAT-2adc218e-10
0.159

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

AAR-POS-d2a4d1df-21
0.159

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.159

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CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.159

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.158

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O=C(NC(COC1CCOCC1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-79
0.157

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.156

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.156

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.155

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

JOH-UNI-27ac80fd-16
0.155

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N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.155

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.154

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

SAD-SAT-6b5a89f0-7
0.154

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.154

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.154

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.153

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CNC(=O)N[C@H]1CCOC(N)(CO)O1

JON-UIO-cc955e79-4
0.153

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

ABI-SAT-897caeb8-5
0.153

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.153

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N#CC12CC1C2

MAK-UNK-95198336-2
0.152

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

ABI-SAT-e641dd33-2
0.150

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O=C(CCl)N1CCC(C(=O)N2CNCO2)CC1

MAK-UNK-704ed37c-6
0.150

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N#Cc1cc(C(F)F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-8
0.149

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

MAR-TRE-6c5ef77a-83
0.149

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.149

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.149

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C[C@H](CN1CCC=C(F)C1)N(C)C1CCOCC1

JOH-ILL-98f23d0b-1
0.147

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.147

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C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-5
0.147

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.147

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

ABI-SAT-2adc218e-9
0.146

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N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.146

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.146

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

MAK-UNK-95198336-13
0.146

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

MAK-UNK-95198336-17
0.146

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O=C(NCc1ccccc1OCCO)C(=O)N[C@H]1C[C@H]1C1CCOCC1

FRA-BIO-8bf1eac9-10
0.146

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NC(=O)c1ccc(CC2C=NC=N2)cc1CNC(=O)C1CCOCC1

PHI-UNK-c3ab17cb-2
0.146

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CC12CCC(CC1)C(C)(C)O2

MAK-UNK-0cb6a3ad-3
0.146

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CC12CCC(CC1)C(C)(C)O2

BET-COM-8a5969bb-1
0.146

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Discussion:

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