Molecule Details

JON-UNI-bb9dc649-11 View Submission
COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1
Molecular Properties
SMILES:
COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1
MW: 294.14
Fraction sp3: 0.47
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 49.85
cLogP: 1.4
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.508

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

JON-UIO-066ce08b-1
0.422

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

JON-UIO-066ce08b-4
0.391

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.367

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COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-20
0.351

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COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1

MAR-TRE-a9136c7b-5
0.349

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COc1cccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)c1

JOH-UNK-14e6adc5-8
0.342

View
COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.338

View
COc1cccc(C(O)C(=O)Nc2cnccc2C)c1

BAR-COM-0f94fc3d-19
0.333

View
COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.325

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COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1

ANT-OPE-7824651a-1
0.321

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COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.321

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.320

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

JON-UNI-bb9dc649-16
0.319

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.317

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CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-a9136c7b-78
0.317

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

MAK-UNK-6435e6c2-6
0.313

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COc1cccc(C(C)S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-29
0.312

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.312

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.312

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COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.309

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

MAK-UNK-6435e6c2-5
0.304

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

JON-UIO-066ce08b-8
0.303

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COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.302

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.300

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CC(=O)N1CCN(CC(=O)c2cccc(CS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-6
0.291

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COc1cccc([C@H](CNC(=O)C(=O)Nc2cccnc2)OC)c1

MAR-TRE-4b834d9a-73
0.291

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.287

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COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1

LUI-IND-2c46affe-3
0.286

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.286

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CC(=O)N1CCN(C(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2cccs2)CC1

MAK-UNK-902cc841-9
0.284

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CC(=O)N1CCN(C(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-7
0.281

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CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.279

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CC(=O)N1CCN(C(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-10
0.278

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

MAK-UNK-6ca90168-19
0.277

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COc1cccc(CC(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-9d18ae8c-19
0.276

View
CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-6435e6c2-1
0.275

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CC(=O)N1CCN(C(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-8
0.275

View
COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

ANT-STE-dbb91f63-2
0.273

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

WIL-LEE-23e8b574-1
0.271

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

JAN-GHE-1d98ec1c-2
0.269

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

JOH-UNI-27ac80fd-31
0.268

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.267

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5
0.264

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

BEN-DND-7e92b6ca-12
0.264

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.263

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COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1

JOH-UNK-14e6adc5-7
0.263

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.261

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Cc1ccccc1CN1CCN(C(=O)N2CCN(C(=O)C(C)F)CC2)CC1

JON-UIO-066ce08b-16
0.259

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COC(=O)c1cccc(NS(=O)(=O)C(c2ccsc2)N2CCN(C(C)=O)CC2)c1

MAK-UNK-902cc841-14
0.258

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.256

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

PAT-UNK-b2d83456-3
0.256

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

EMM-WAB-00d33046-1
0.256

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

DAN-MCD-5c762fbe-1
0.253

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

PAT-UNK-b2d83456-1
0.253

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COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.253

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COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1

JON-UNI-bb9dc649-3
0.253

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COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.253

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COC(=O)c1cccc(NS(=O)(=O)C(c2cccs2)N2CCN(C(C)=O)CC2)c1

MAK-UNK-902cc841-12
0.253

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.253

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.253

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CC(=O)N1CCN(C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-13
0.253

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.250

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

JAN-GHE-fd8d85a5-7
0.250

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CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.250

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.250

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

JON-UIO-066ce08b-3
0.250

View
COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.250

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCCc3ccncc32)cc1

DAN-RED-da448e80-15
0.247

View
CC(=O)N1CCN(C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-11
0.247

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

JAN-GHE-1d98ec1c-8
0.247

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

PAT-UNK-b2d83456-2
0.247

View
CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.247

View
CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.246

View
CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.246

View
CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.246

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COc1ccc(Cl)cc1C(=O)N1CCN(C(C)c2cccc(F)c2)CC1

JAR-KUA-8c13982c-20
0.244

View
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.244

View
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.244

View
CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.244

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

BEN-DND-6de5dfa0-21
0.244

View
CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.243

View
COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.242

View
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCc3ccncc32)cc1

DAN-RED-da448e80-14
0.242

View
CC(=O)N1CCN(C(C(=O)Nc2cc[nH]c(=O)c2)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-6
0.242

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.241

View
CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.241

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.241

View
COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.241

View
Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.241

View
COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.241

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.241

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

WIL-LEE-23e8b574-4
0.240

View
CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.240

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.240

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.240

View
COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

MAR-TRE-f5c2d31c-82
0.240

View
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.239

View
CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.238

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

WIL-LEE-23e8b574-3
0.237

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Discussion:

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