Molecule Details

DAR-DIA-eace69ff-35 View Submission
COc1ccc2[nH]cc(CN(C)C)c2c1
Molecular Properties
SMILES:
COc1ccc2[nH]cc(CN(C)C)c2c1
MW: 204.273
Fraction sp3: 0.33
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 28.26
cLogP: 2.2381
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-197563
Enamine SCR: Z2469657313
Mcule: MCULE-4301474786
MolPort: MolPort-000-141-386

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.686

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COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.627

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.533

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.533

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.533

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.533

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COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.492

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.478

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.444

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.425

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COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-34
0.421

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COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.403

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CN(C)CCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-19
0.400

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CN(C)CCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-9
0.400

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CN(C)CCc1c[nH]c2ccc(S(N)(=O)=O)cc12

ANT-OPE-47f3bb65-4
0.369

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COc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-21
0.352

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CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.347

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CN(C)CCc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12

ANT-OPE-47f3bb65-5
0.343

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CN(C)CCc1c[nH]c2ccc(CS(N)(=O)=O)cc12

ANT-OPE-47f3bb65-2
0.333

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CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)C)cc12

ANT-OPE-47f3bb65-3
0.329

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

TOM-OIS-cbf37265-2
0.329

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

ANT-OPE-47f3bb65-1
0.329

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

LON-WEI-b8d98729-34
0.329

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COc1ccc2[nH]cc(C(C)CNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-7
0.325

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CN(C)CCc1c[nH]c2ccccc12

JOH-MSK-a63bdd1d-10
0.311

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.311

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COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.310

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.309

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.309

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CNCc1c[nH]c2ccc(Cl)cc12

DAR-DIA-eace69ff-37
0.306

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.306

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.304

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CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12

MAR-TRE-fffca54f-95
0.304

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CCCc1cc(CC)cc2c(CN(C)C)c[nH]c12

DAR-DIA-eace69ff-34
0.303

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CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12

JOH-MSK-a63bdd1d-6
0.302

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CN(C)Cc1c[nH]c2c(-c3ccccc3)cc(F)cc12

DAR-DIA-eace69ff-32
0.296

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COc1ccc2[nH]cc(C3CCN(C(C)c4cnccn4)CC3)c2c1

AUS-ARG-7cfdce8f-4
0.294

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CC(C)[C@H](O)C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-1
0.293

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COc1ccc2c(CCn3ccn(CCc4c[nH]c5cc(OC)ccc45)c3=[Au+]Cl)c[nH]c2c1

MAR-TRE-d3c2bf0e-19
0.293

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.292

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(F)cc12

DAR-DIA-eace69ff-30
0.288

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CC(=O)N(CCc1c[nH]c2ccc(O)cc12)c1cncnc1

MAR-TRE-85681e92-10
0.286

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.286

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.286

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CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.286

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NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.279

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COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.279

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CCc1cc(OC2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-18
0.276

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CCc1cc(OC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-27
0.276

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.275

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.274

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.274

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.274

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COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-15
0.274

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CCc1cc(NC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-24
0.273

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CN(C)Cc1c[nH]c2c(C3=CC=CC3)cc(F)cc12

DAR-DIA-eace69ff-33
0.270

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

JOH-MEM-5e386bbd-4
0.264

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O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.259

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COc1ccc(N(Cc2ccoc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-8ed8d9ec-2
0.258

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COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.257

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.257

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O=C(O)CC(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-8
0.257

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.257

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COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1

MAR-TRE-3724962b-29
0.255

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(Cl)cc12

DAR-DIA-eace69ff-31
0.253

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.253

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CCc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-25
0.250

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Cn1ccn(C(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-31
0.250

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(CF)cc12

DAR-DIA-eace69ff-22
0.250

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CCc1cc(CC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-29
0.250

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O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1

MAR-TRE-85681e92-45
0.247

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-be6e1b75-1
0.247

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NCCC(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-8
0.247

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-0ab64bbd-1
0.247

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(CCl)cc12

DAR-DIA-eace69ff-23
0.247

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.244

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COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-26
0.244

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Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.244

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CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12

TOM-OIS-cbf37265-1
0.242

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.241

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O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-75
0.241

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CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12

MAR-UCB-195bc32d-5
0.240

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Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.239

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Cn1ccn(C(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-51
0.238

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.237

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.237

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.236

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1

MAT-POS-b5746674-64
0.236

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C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1

JAN-GHE-c863d918-1
0.235

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1

MAR-TRE-3724962b-25
0.235

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.235

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Cc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-57
0.235

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.235

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.234

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Cn1ccn(C(Cc2c[nH]c3ccc(F)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-26
0.233

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O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.229

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.229

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.229

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CCC(CC)c1cc(=O)c2ccc(OC)cc2o1

LYN-UNI-c2dd631d-1
0.229

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COCCOc1ncccc1NC(=O)Cc1c[nH]c2ccc(F)cc12

MAR-TRE-7f7bb9f0-83
0.228

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 23 Mar 2020 22:07:44 +0000