Molecule Details

MAK-UNK-be3f299e-10 View Submission
N#CC(N)C1CCOC1
Molecular Properties
SMILES:
N#CC(N)C1CCOC1
MW: 126.08
Fraction sp3: 0.83
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 59.04
cLogP: -0.13
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-54431
Mcule: MCULE-5323995036
MolPort: MolPort-004-311-503

cyanohydrin

N-C-Hal or cyano methyl

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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

MAK-UNK-be3f299e-3
0.559

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CC(NCc1ccc(C#N)cc1)C1CCOC1

MAK-UNK-be3f299e-6
0.293

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

RAF-POL-950dada1-10
0.258

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.257

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

MAR-TRE-e82e6c98-56
0.242

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O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-78
0.216

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

ABI-SAT-e641dd33-1
0.194

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

MAR-TRE-67513f76-89
0.192

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

ASH-UNK-e28bb067-2
0.189

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N#CC1CC1

MAK-UNK-95198336-1
0.188

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.186

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

MAR-TRE-9c797165-58
0.186

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

MAR-TRE-7f7bb9f0-82
0.184

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.183

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

MAR-TRE-67513f76-80
0.181

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.179

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.179

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.178

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

MAR-TRE-9c797165-43
0.177

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.176

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.176

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

MAR-TRE-0fda4e82-37
0.175

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.174

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

ABI-SAT-e641dd33-5
0.174

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.174

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.174

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

GIA-UNK-20b63697-2
0.174

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-799db12b-62
0.173

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

MAR-TRE-9c797165-28
0.173

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.171

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O=C(C1CCN(c2cc(C3CCOC3)ncn2)CC1)N1CCOCC1

MAR-TRE-dab8f6ea-39
0.171

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

ABI-SAT-2adc218e-9
0.171

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

PHI-UNK-c3ab17cb-1
0.169

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O=C(NC(c1nnc(C2CC2)o1)C1CCCOC1)c1cncnc1

MAR-TRE-92684b97-3
0.169

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

ABI-SAT-e641dd33-4
0.167

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.167

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.167

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.167

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-a9136c7b-29
0.165

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-17
0.164

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

MAR-TRE-be9ff7d2-29
0.164

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-15
0.164

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-4
0.164

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

RED-RED-10c9212c-47
0.164

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

PET-UNK-f92d7c0c-3
0.164

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

SAD-SAT-89668ff1-8
0.161

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O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1

BAR-COM-4e090d3a-50
0.160

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CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.160

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.160

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

DAV-IMP-59dd6621-13
0.159

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N[C@@H](C1CC1)N1CCCCCC1

JOH-IMS-0f19a540-5
0.159

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

MAR-TRE-4b834d9a-92
0.159

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CCC1COCCN1C(=O)CCc1c(C)nc(O)nc1C

MAR-TRE-dab8f6ea-38
0.157

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.157

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

PET-UNK-f92d7c0c-4
0.156

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

PET-UNK-f92d7c0c-5
0.156

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

ABI-SAT-2adc218e-10
0.156

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.155

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

MAK-UNK-be3f299e-5
0.155

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.155

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.155

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CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.153

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

JOH-UNI-27ac80fd-17
0.153

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.153

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.152

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.152

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

PRA-FNM-00b4ace8-1
0.152

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.152

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

SAD-SAT-6b5a89f0-7
0.151

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

MAR-TRE-be9ff7d2-12
0.151

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

MAR-TRE-be9ff7d2-35
0.151

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.150

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.149

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Oc1cc(O)cc(NC2OCC(C(O)CCl)CC2F)c1

VIT-UNK-525497ca-4
0.149

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

MAR-TRE-0fda4e82-57
0.149

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Cc1c(C#N)nc2ccc3n2c1[C@H](N[C@H](C=O)C1CC1)OC3

CLI-TLC-c9509d6c-1
0.148

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N#CC12CC1C2

MAK-UNK-95198336-2
0.147

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

MAR-TRE-6c5ef77a-83
0.147

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

MAK-UNK-6ca90168-22
0.147

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

ABI-SAT-e641dd33-2
0.146

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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

MAT-POS-590ac91e-27
0.145

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

MAT-POS-590ac91e-14
0.145

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.145

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

JON-UIO-066ce08b-6
0.145

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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
0.145

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.143

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.143

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NCC1OC(C2C(O)CCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-12
0.143

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

MAK-UNK-95198336-17
0.143

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CC(C#N)C(=O)NC1CC2CCC1N(C(=O)CC(C)C1CCCO1)C2

UNK-CYC-68f84b31-33
0.143

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.143

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Cc1ccncc1NC(=O)C1C2CCOCC21

MAT-POS-590ac91e-28
0.143

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.143

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O=C1CN(C(=O)C[C@@H]2COCCN2)c2ccncc2N1

MAR-TRE-7f7bb9f0-41
0.141

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

MAR-TRE-2fd8122f-7
0.141

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCOC1

PET-UNK-f92d7c0c-7
0.141

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.141

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

MAR-TRE-6c5ef77a-69
0.140

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

MAK-UNK-95198336-10
0.140

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Discussion:

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