Molecule Details

MAK-UNK-be3f299e-11 View Submission
N#CC1(O)CC2CCC1C2
Molecular Properties
SMILES:
N#CC1(O)CC2CCC1C2
MW: 137.08
Fraction sp3: 0.88
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 44.02
cLogP: 1.06
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-024-413-441

cyanohydrin

α-Hydroxy nitriles

Filter21_cyanhydrin

Cyanohydrin

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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N#CC12CC1C2

MAK-UNK-95198336-2
0.333

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.303

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.233

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.216

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N#CC1CC1

MAK-UNK-95198336-1
0.207

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.194

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.194

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.194

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.188

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.188

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.186

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.176

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.176

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.171

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

ABI-SAT-2adc218e-10
0.167

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

MAK-UNK-f983951f-15
0.163

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

MAK-UNK-f983951f-14
0.163

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

MAK-UNK-be3f299e-3
0.163

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.163

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.163

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.162

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.162

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

ABI-SAT-e641dd33-5
0.159

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.159

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.158

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

MAK-UNK-f983951f-8
0.157

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.156

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

MAK-UNK-95198336-13
0.154

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O=C(CCl)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-1
0.152

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

MAK-UNK-f983951f-17
0.152

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N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1

ABI-SAT-4d06482b-4
0.152

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.152

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.152

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CC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-3
0.149

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

MAK-UNK-6c8f5f75-1
0.149

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.147

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.147

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.147

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.146

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C1CCC2CCC(C1)CC(CCC1CC3CCCCC(CC3)C1)C2

BUT-UNK-efbf8c2c-3
0.146

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.146

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.145

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

MAR-TRE-14ce9fd6-98
0.143

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.140

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.140

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.139

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

ABI-SAT-128a7dc3-9
0.137

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.136

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.136

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.136

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O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-2
0.135

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.133

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

MAR-TRE-14ce9fd6-99
0.133

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.133

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

ABI-SAT-ddc50085-3
0.132

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CC(Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-4
0.132

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

MAR-TRE-6c5ef77a-34
0.132

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.132

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.132

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.132

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.131

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.130

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C1CC23CC2CC2C4C5CC6C7C8CC9CC9(C1)C1C3C(C1C867)C254

FAY-UNK-1ba33a02-1
0.130

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.130

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OCC(CO)N[C@H]1C[C@@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O

MAR-TRE-fffca54f-76
0.130

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.128

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.128

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

ABI-SAT-128a7dc3-7
0.128

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CC(Cl)C(=O)NC(C)C1CC2CCC1C2

MAK-UNK-f983951f-7
0.127

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O=C(CC1CCCCC1)Nc1cncc2nccn12

SID-ELM-2583a2cd-2
0.127

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

ABI-SAT-2adc218e-9
0.125

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

BET-COM-8a5969bb-1
0.125

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CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

NJA-MAN-b8640440-4
0.125

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

MAK-UNK-987948f6-8
0.125

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1

UNK-CYC-68f84b31-86
0.125

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

MAK-UNK-95198336-10
0.125

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.125

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

MAK-UNK-0cb6a3ad-3
0.125

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.125

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CC1(C)CC[C@]2(O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)CC5C(C)(C)C[C@]43C)[C@@H]2C1

PRA-UNK-0f64e2ac-1
0.123

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CC1(C)CC[C@]2(O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)CC5C(C)(C)C[C@]43C)[C@@H]2C1

PRA-UNK-9de93893-1
0.123

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.123

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CC(=O)N1[C@@H](CC(N)=O)C2C[C@]1(C(C)=O)CN2C(=O)CCl

MAK-UNK-ec98eaf6-30
0.123

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.122

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.122

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N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)co1

UNK-CYC-68f84b31-85
0.122

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

ABI-SAT-2adc218e-5
0.122

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N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1

UNK-CYC-68f84b31-2
0.122

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.121

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O=C(N1CCOCC1)N1C[C@@H]2C[C@]2(C(=O)O)C1

RAF-POL-b61b4b25-1
0.121

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C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-c7afdb96-17
0.121

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COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.121

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.121

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N#Cc1cc(C(=O)N2CCCCC3C(NC(=O)C4CC4(F)F)C32)co1

UNK-CYC-68f84b31-76
0.120

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

UNK-CYC-68f84b31-33
0.120

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.119

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.119

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C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

MAK-UNK-2f4e0e87-1
0.119

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Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.119

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.119

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Discussion:

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