Molecule Details

JON-UNI-bb9dc649-4 View Submission
CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1
Molecular Properties
SMILES:
CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1
MW: 279.14
Fraction sp3: 0.5
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 53.51
cLogP: 0.9
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.413

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CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.343

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CC(=O)N1CCN(C(=O)C(F)c2ncccc2Cl)CC1

JON-UIO-066ce08b-4
0.338

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COc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC

JON-UNI-bb9dc649-18
0.333

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COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-16
0.324

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CC(=O)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-19
0.323

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CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-7
0.320

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CSc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC

JON-UNI-bb9dc649-17
0.312

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CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1

UNK-UNK-2ede4078-53
0.305

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COc1c(SC)ccnc1C(=O)N1CCN(C(=O)C/C=C/F)CC1

JON-UNI-bb9dc649-1
0.305

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.294

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.291

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.288

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.288

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

AAR-POS-0daf6b7e-21
0.286

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.286

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.284

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.284

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O

IAN-BAS-d38e7e67-1
0.282

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.280

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CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.278

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20
0.275

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CC(=O)N1CCN(C(=O)C(c2cnc[nH]2)c2ncccc2Cl)CC1

EMM-WAB-00d33046-1
0.274

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C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1

SAD-SAT-b55127ae-8
0.274

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.273

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.273

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.269

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CN1CCN(C(=O)Nc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-12
0.268

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CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.267

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.266

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.265

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.265

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.264

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.263

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.263

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1

BEN-DND-6de5dfa0-20
0.263

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CC(=O)N1CCN(Cc2ccc(-c3ncnc(C)c3C)c(F)c2)CC1

BEN-VAN-c986b20b-15
0.262

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CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.262

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CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.262

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CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.261

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O=C(CCl)N1CCN(C(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-4
0.261

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.260

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CNc1ncccc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-2
0.260

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O=C(Nc1ccccc1)Nc1cccnc1N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

MAK-UNK-de8f6d00-1
0.260

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.260

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.260

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CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.260

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-3aa4e743-1
0.259

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-6c8299e8-5
0.259

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34
0.259

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N#Cc1ccnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1

UNK-UNK-2ede4078-43
0.258

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1

MAT-POS-ea426761-85
0.258

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.257

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.257

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.256

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.256

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CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-9
0.256

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NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-43
0.256

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CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-6435e6c2-5
0.254

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CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-31
0.254

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.254

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C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.253

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.253

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.253

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CC(=O)NCCc1c[nH]c2cc(N3CCN(C(=O)Cc4c[nH]c5ncccc45)CC3)c(F)cc12

MAK-UNK-10572812-13
0.250

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.250

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1C

ASH-SAT-43770c7d-10
0.250

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CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.250

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.250

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.250

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CC#Cc1cnc(Nc2ccccc2)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-2
0.250

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.250

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.250

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.250

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COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-11
0.250

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CC(=O)c1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2)c(F)c1

UNK-UNK-2ede4078-74
0.250

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.250

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.250

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2)CC1

BEN-VAN-c986b20b-2
0.250

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.250

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.247

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CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.247

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.247

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.247

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.247

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NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2
0.247

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.247

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CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-2
0.245

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CC(=O)N1CCN(C(CCNS(C)(=O)=O)C(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-10
0.244

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CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-19
0.244

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NCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-42
0.244

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CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.244

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COc1ccnc(/C(F)=C(/C2CCN(C(C)=O)CC2)S(N)(=O)=O)c1OC

JON-UNI-bb9dc649-5
0.244

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.244

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.244

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CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.244

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COc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC

JON-UNI-bb9dc649-12
0.244

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.244

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CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1

ISA-SCH-8e98219b-3
0.244

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.243

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Discussion:

Contributor: Jonas Verhellen, University of Oslo - Thu, 04 Jun 2020 14:53:08 +0000