Molecule Details

JOH-UNI-27ac80fd-12 View Submission
N#CN1CCN(CN2CCCOCC2)CC1
Molecular Properties
SMILES:
N#CN1CCN(CN2CCCOCC2)CC1
MW: 224.308
Fraction sp3: 0.91
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 42.74
cLogP: -0.235119999999999
Covalent Warhead: ✔️
Covalent Fragment: ✔️

non_ring_CH2O_acetal

cyanate/aminonitrile/thiocyanate

Methylendiamines (1)

Filter86_cyanamide

acyclic N-C-N

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

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.549

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.526

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.517

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.509

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.509

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

JOH-UNI-27ac80fd-3
0.509

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CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-6
0.419

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

JOH-UNI-27ac80fd-11
0.409

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

JOH-UNI-27ac80fd-17
0.404

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

JOH-UNI-27ac80fd-21
0.400

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.394

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.393

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.379

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N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.379

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

JOH-UNI-27ac80fd-16
0.379

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.373

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.357

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

JOH-UNI-27ac80fd-5
0.348

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

JOH-UNI-27ac80fd-10
0.348

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.339

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.333

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CC1CN(C(=O)CF)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-7
0.329

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N#CN1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-27
0.279

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CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.267

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.257

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

MAR-TRE-6c5ef77a-21
0.254

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

JOR-UNI-61e7b1d5-10
0.237

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.235

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

JOH-UNI-9dc98897-8
0.233

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

JOH-UNI-9dc98897-5
0.233

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

JOH-UNI-9dc98897-10
0.233

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

MAR-TRE-0fda4e82-37
0.229

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

JOH-UNI-27ac80fd-19
0.226

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N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.225

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N#Cc1ncc(N2CCCOCC2)cc1Cl

JOH-UNI-9dc98897-6
0.225

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

ORN-MSD-f9d8c68a-1
0.223

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N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.222

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N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.222

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.219

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NC1=C=NC(N2CCCOCC2)=N1

MAK-UNK-9955b1f3-14
0.219

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

MAR-TRE-a3327163-41
0.213

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N#Cc1ncc(N2CCCOCC2)cc1C(F)F

JOH-UNI-9dc98897-4
0.213

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

JOH-UNI-9dc98897-7
0.213

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

AAR-POS-d2a4d1df-21
0.211

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

JOH-UNI-9dc98897-2
0.211

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

ORN-MSD-5b974918-1
0.209

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

JOR-UNI-2fc98d0b-9
0.208

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

JOR-UNI-61e7b1d5-11
0.208

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N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.205

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

JOH-UNI-27ac80fd-41
0.205

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.204

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N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1

JOH-UNI-abdb2f0c-4
0.200

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

JOH-UNI-27ac80fd-40
0.197

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

MAK-UNK-be3f299e-5
0.197

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.197

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

JOH-UNI-27ac80fd-20
0.191

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.190

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.185

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.185

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.184

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.182

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.182

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.179

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Cl[Au+]=c1n(CCCN2CCOCC2)ccn1CCCN1CCOCC1

MAR-TRE-d3c2bf0e-64
0.179

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

JOH-UNI-27ac80fd-36
0.179

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

PAT-GYR-359dbb24-1
0.178

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

PAT-GYR-de8eec61-4
0.177

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

JOH-UNI-27ac80fd-37
0.176

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.176

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Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.174

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

PAT-GYR-359dbb24-2
0.173

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

KEI-TRE-fa9ada3e-9
0.172

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

PAT-GYR-de8eec61-7
0.172

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O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.172

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O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.171

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O=C1Cc2ccncc2N1c1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-31
0.170

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

MAR-TRE-6c5ef77a-83
0.169

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

PAT-GYR-359dbb24-4
0.169

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O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12

MAR-LAB-ff9967db-17
0.169

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.169

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

RED-RED-10c9212c-53
0.169

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

JOH-UNI-abdb2f0c-2
0.168

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.167

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CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1

MAR-TRE-dab8f6ea-26
0.167

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N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.165

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.165

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.165

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

MAR-TRE-dab8f6ea-18
0.163

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.163

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CN(C)c1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-37
0.163

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

PAT-GYR-de8eec61-1
0.163

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

PAT-GYR-359dbb24-3
0.163

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.162

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.162

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.162

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

GIA-UNK-3f36037a-1
0.162

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.161

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.161

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c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1

JAR-KUA-672ec752-7
0.161

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Cc1ccncc1NCCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-8
0.161

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Discussion:

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