Molecule Details

JOH-UNI-27ac80fd-22 View Submission
N#CN1CCN(C(F)N2CCCOCC2)CC1
Molecular Properties
SMILES:
N#CN1CCN(C(F)N2CCCOCC2)CC1
MW: 242.298
Fraction sp3: 0.91
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 42.74
cLogP: 0.0604799999999999
Covalent Warhead: ✔️
Covalent Fragment: ✔️

alpha_halo_amine

alpha_halo_heteroatom

non_ring_acetal

cyanate/aminonitrile/thiocyanate

Methylendiamines (1)

Filter52_NC_haloamine

Filter86_cyanamide

acyclic N-C-N

N-C-Hal or cyano methyl

Aminonitrile

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

View

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

JOH-UNI-27ac80fd-16
0.390

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.379

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

JOH-UNI-27ac80fd-17
0.367

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.367

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.361

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.286

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N#Cc1ccc(N2CCCOCC2)c(C(F)F)n1

JOH-UNI-9dc98897-5
0.260

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

JOH-UNI-9dc98897-8
0.260

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N#Cc1ncc(N2CCCOCC2)cc1C(F)F

JOH-UNI-9dc98897-4
0.257

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N#Cc1ncc(N2CCCOCC2)cc1Cl

JOH-UNI-9dc98897-6
0.254

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

JOH-UNI-27ac80fd-21
0.246

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

JOH-UNI-9dc98897-7
0.240

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.236

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.235

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N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.233

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N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.233

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NC1=C=NC(N2CCCOCC2)=N1

MAK-UNK-9955b1f3-14
0.231

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.229

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O=C(CCl)N1CCN([C@@H](c2cccc3ccccc23)N2CCCOCC2)CC1

JOO-IND-3132366c-1
0.227

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N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1

JOH-UNI-9dc98897-10
0.227

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N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F

JOH-UNI-9dc98897-2
0.221

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N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.219

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.219

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

MAK-UNK-be3f299e-5
0.209

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.203

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CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-20
0.203

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CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-19
0.200

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.197

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.196

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N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1

JOH-UNI-abdb2f0c-4
0.195

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N#CN1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-27
0.194

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.192

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N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-36
0.191

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.191

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.190

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N#CN1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-37
0.188

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

KEI-TRE-fa9ada3e-9
0.186

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COCCc1cc(Br)sc1C1(N2CCN(C#N)CC2)CC1

JOH-UNI-27ac80fd-41
0.185

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.181

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.181

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.179

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

AAR-POS-d2a4d1df-21
0.173

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N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.173

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C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-10
0.173

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.173

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CC1CN(C(=O)CF)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-7
0.173

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-11
0.173

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OC(NCCC1CNCC(NC(O)C2(C3CCCCC3)CCC(N3CCCOCC3)CC2)C1)C1CCCCC1F

MAR-UNA-b7712903-1
0.171

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.169

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CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-6
0.169

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CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.169

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O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.167

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CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-5
0.167

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N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.165

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COCc1cc(C2(N3CCN(C#N)CC3)CC2)sc1Br

JOH-UNI-27ac80fd-40
0.163

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.161

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.160

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

MAR-TRE-0fda4e82-37
0.158

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.157

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

MAK-UNK-be3f299e-3
0.155

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NC(=O)NCCc1c[nH]c2c(CCN3CCCOCC3)cc(F)cc12

ORN-MSD-5b974918-1
0.155

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O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.154

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O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.154

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.153

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O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CC(O)CN1CCOCC1

RED-RED-10c9212c-53
0.152

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.152

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CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.152

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

MAR-TRE-6c5ef77a-83
0.150

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N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1

JON-UIO-066ce08b-8
0.150

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NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-4
0.150

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Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.148

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.148

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NC(=O)NCCC1=CNC2C(CCN3CCCOCC3)=CC(F)=CC12

ORN-MSD-f9d8c68a-1
0.147

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-f734c343-2
0.147

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

MAR-TRE-6c5ef77a-21
0.147

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O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.146

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.146

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.146

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OCC(O)N1CCN(S(O)(O)C2CCCC(F)C2)CC1

MAX-MCD-98db36d7-1
0.145

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O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.145

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Cc1nc(C2CCCN(CC(=O)N3CCOCC3)C2)cc(N2CCCC2)n1

MAR-TRE-dab8f6ea-33
0.143

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

PAT-GYR-359dbb24-1
0.143

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O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.143

View
O=C(Nc1cccnc1)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-1
0.143

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.141

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Cc1ccc([C@@H](CNC(=O)Cc2c[nH]c3ccccc23)N2CCOCC2)cc1

AAR-UNI-c25c2f1e-34
0.140

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CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1

MAR-TRE-fffca54f-43
0.140

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.138

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.138

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

ASH-UNK-e28bb067-2
0.137

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.137

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Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1

MAR-TRE-c8530538-2
0.137

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Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-43
0.137

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O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.137

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O=C(NCc1ccc(C#Cc2cccc(CCO)c2)cc1)N1CCOCC1

PAT-GYR-de8eec61-6
0.137

View
CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.136

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

PET-SGC-cb83a00c-1
0.136

View
O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.136

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.136

View
Nc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-18
0.135

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 02 Apr 2020 16:14:14 +0000