Molecule Details

JOH-UNI-27ac80fd-14 View Submission
CC1CN(CN2CCCOCC2)CCN1C#N
Molecular Properties
SMILES:
CC1CN(CN2CCCOCC2)CCN1C#N
MW: 238.335
Fraction sp3: 0.92
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 42.74
cLogP: 0.153380000000001
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)CC1C

JOH-UNI-27ac80fd-6
0.565

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

JOH-UNI-27ac80fd-11
0.545

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.530

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.526

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.492

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.443

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

JOH-UNI-27ac80fd-5
0.400

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

JOH-UNI-27ac80fd-10
0.397

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.394

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

JOH-UNI-27ac80fd-3
0.394

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.394

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.384

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CC1CN(C(=O)CF)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-7
0.378

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.343

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.328

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.312

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

JOH-UNI-27ac80fd-16
0.271

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CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.268

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

JOH-UNI-27ac80fd-17
0.254

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

MAR-TRE-6c5ef77a-21
0.240

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.236

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N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.236

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.233

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.229

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

JOH-UNI-27ac80fd-21
0.224

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

JOH-UNI-27ac80fd-20
0.216

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

ORN-MSD-f9d8c68a-1
0.216

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N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.215

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

JOH-UNI-27ac80fd-19
0.214

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

JOH-ILL-da934517-1
0.213

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.213

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

JOR-UNI-61e7b1d5-11
0.212

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.208

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

JOH-UNI-9dc98897-8
0.207

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

JOH-UNI-9dc98897-10
0.207

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

JOR-UNI-61e7b1d5-10
0.206

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

JOH-UNI-9dc98897-7
0.205

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

MAR-TRE-0fda4e82-37
0.203

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

ORN-MSD-5b974918-1
0.202

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N#Cc1ncc(N2CCCOCC2)cc1Cl

JOH-UNI-9dc98897-6
0.200

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N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.198

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N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.198

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

MAR-TRE-6c5ef77a-83
0.193

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

JOH-UNI-9dc98897-5
0.193

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NC1=C=NC(N2CCCOCC2)=N1

MAK-UNK-9955b1f3-14
0.192

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N#Cc1ncc(N2CCCOCC2)cc1C(F)F

JOH-UNI-9dc98897-4
0.190

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

MAR-TRE-a3327163-41
0.190

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

MAK-UNK-be3f299e-5
0.189

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

JOH-UNI-9dc98897-2
0.188

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.188

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

MAR-TRE-dab8f6ea-26
0.188

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

MAR-TRE-c317dd82-69
0.185

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

MAR-TRE-dab8f6ea-37
0.185

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

MAK-UNK-95198336-10
0.182

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.181

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

JOH-ILL-da934517-4
0.180

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N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1

JOH-UNI-abdb2f0c-4
0.180

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

MAR-TRE-e82e6c98-52
0.180

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.179

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

JOR-UNI-2fc98d0b-9
0.179

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

MAR-TRE-dab8f6ea-33
0.178

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

MAR-LAB-ff9967db-17
0.178

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CCC(C(=O)NC1C2CCCCN(C(=O)C3CCOC3C)C21)C(C)C

UNK-CYC-68f84b31-16
0.177

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.176

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CO[C@@H]1COC[C@H]1NC(=O)N1CCC[C@@H]1CN

RAF-POL-f691468c-2
0.176

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

JAN-GHE-fd8d85a5-12
0.175

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N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-1
0.175

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.173

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.173

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

GIA-UNK-3f36037a-1
0.173

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.173

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

AAR-POS-d2a4d1df-21
0.173

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

SAD-SAT-f25ee457-4
0.172

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

MAR-TRE-6c5ef77a-88
0.171

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N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.170

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.170

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

MAR-TRE-dab8f6ea-20
0.170

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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
0.170

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.169

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.169

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.168

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.168

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CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.167

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Cc1ccc(CNC(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cc1

MAT-POS-ea426761-27
0.167

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.167

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

JOH-UNI-abdb2f0c-2
0.165

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.165

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O=C(c1cc2sccc2s1)N1CCOC(CN2CCOCC2)C1

JAR-KUA-672ec752-1
0.163

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Cc1ccncc1CCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-16
0.163

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.163

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.162

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.162

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CN1CCCc2ccc(S(=O)(=O)NCN3CCOCC3)cc21

MAK-UNK-0b1cbb06-1
0.161

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.161

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CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.161

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.160

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CC1C(OCC2CN(Cc3ccccc3)CCO2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-20
0.160

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

MAR-TRE-dab8f6ea-18
0.160

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N#Cc1cc(S(=O)(=O)c2ccoc(=O)c2)ccc1N1CCO[C@@H]2CCC[C@H]21

LUI-IND-2c46affe-2
0.160

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COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.160

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Discussion:

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