Molecule Details

JOH-UNI-27ac80fd-6 View Submission
CC(=O)N1CCN(CN2CCCOCC2)CC1C
Molecular Properties
SMILES:
CC(=O)N1CCN(CN2CCCOCC2)CC1C
MW: 255.362
Fraction sp3: 0.92
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 36.02
cLogP: 0.218800000000001
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_CH2O_acetal

Methylendiamines (1)

acyclic N-C-N

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

JOH-UNI-27ac80fd-11
0.746

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.729

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.565

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.561

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

JOH-UNI-27ac80fd-5
0.500

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

JOH-UNI-27ac80fd-3
0.476

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.453

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.453

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

JOH-UNI-27ac80fd-10
0.451

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.437

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CC1CN(C(=O)CF)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-7
0.431

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.419

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.400

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.357

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.323

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.308

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

JOH-UNI-27ac80fd-19
0.303

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

JOH-UNI-27ac80fd-20
0.300

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CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.280

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

ORN-MSD-f9d8c68a-1
0.263

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.241

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

ORN-MSD-5b974918-1
0.237

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

JOH-UNI-27ac80fd-17
0.233

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

MAR-TRE-e82e6c98-52
0.233

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.232

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.232

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

JOH-ILL-da934517-1
0.225

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

MAR-TRE-dab8f6ea-26
0.223

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

MAR-TRE-dab8f6ea-37
0.222

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.219

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CC(=O)N1CCN(Cc2cccs2)CC1C1C(O)CCCN1Cc1ccccc1

MAK-UNK-b1d4dcd7-10
0.218

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

JOR-UNI-2fc98d0b-9
0.212

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CC(=O)N1CC(CNC(=O)c2cncnc2)OC2COCC21

MAR-TRE-c317dd82-33
0.211

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

JOR-UNI-61e7b1d5-11
0.211

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

MAR-TRE-c317dd82-69
0.209

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

MAR-TRE-c317dd82-23
0.208

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C[C@H]1NCC[C@@H]1C(=O)N1CCC[C@H]2CNC[C@H]21

RAF-POL-9fce0577-5
0.207

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.207

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O=C(CCl)N1CCCO1

MAK-UNK-4b073b5c-19
0.206

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CC1CCCC(C2CN(C(=O)CS)CCN2C2CCCCC2N2CCOCC2)C1

KAT-FAI-9b65c29e-3
0.206

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

MAR-TRE-6c5ef77a-21
0.205

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.205

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

JOR-UNI-61e7b1d5-10
0.204

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.203

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.203

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

GIA-UNK-3f36037a-1
0.203

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

RAF-POL-f691468c-2
0.202

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.202

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

MAR-LAB-ff9967db-17
0.202

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

MIH-UNI-e573136b-6
0.202

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

MAR-TRE-dab8f6ea-33
0.200

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

UNK-CYC-68f84b31-16
0.200

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.200

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

MAR-TRE-0fda4e82-37
0.200

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

JOH-UNI-27ac80fd-16
0.200

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

JAN-GHE-fd8d85a5-12
0.198

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O=C(c1cc2sccc2s1)N1CCOC(CN2CCOCC2)C1

JAR-KUA-672ec752-1
0.198

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

MAR-TRE-dab8f6ea-41
0.198

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N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.198

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.197

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.197

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.195

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.195

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

WIL-LEE-1f71e281-4
0.193

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.192

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

MAR-TRE-dab8f6ea-20
0.192

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

MAR-TRE-a9136c7b-11
0.192

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.191

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CCCC1COCCN1C(=O)CN1CCN(c2ncccn2)CC1

MAR-TRE-dab8f6ea-44
0.191

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CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.191

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.191

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.191

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CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.190

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.190

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.190

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

JOH-UNI-27ac80fd-21
0.190

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NC1=C=NC(N2CCCOCC2)=N1

MAK-UNK-9955b1f3-14
0.189

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.189

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CC(=O)N1CCOC(CNc2nc(C)nc(O)c2Cl)C1

MAR-TRE-dab8f6ea-21
0.189

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.188

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

MAR-TRE-dab8f6ea-16
0.188

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

MAT-POS-ea426761-27
0.188

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.188

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O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1

BAR-COM-4e090d3a-45
0.188

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CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.188

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CC1CN(C(=O)Cn2cccn2)CCO1

AAR-POS-0daf6b7e-38
0.188

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.188

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C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.185

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

JAN-GHE-fd8d85a5-6
0.185

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

PAT-GYR-359dbb24-3
0.184

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Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1

JOH-IMS-cc7b4c67-4
0.184

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

AUS-WAB-916db9c0-2
0.184

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.183

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

MAR-TRE-c317dd82-27
0.182

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

MAR-TRE-dab8f6ea-18
0.182

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

SAD-SAT-d8079f6f-1
0.182

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.182

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.182

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Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.181

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

TAM-UNI-d1c3dd9f-12
0.181

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Discussion:

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