Molecule Details

UNK-UNK-2ede4078-13 View Submission
Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3cnccc23)c1
Molecular Properties
SMILES:
Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3cnccc23)c1
MW: 334.17
Fraction sp3: 0.24
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 51.22
cLogP: 4.68
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2021-05-26

COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.462

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O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12

UNK-UNK-2ede4078-51
0.435

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O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1cccc2cnccc12

UNK-UNK-2ede4078-60
0.404

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O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F

UNK-UNK-2ede4078-23
0.387

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.376

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O=C(Nc1cccc2cnccc12)c1nc(N2CCCC2)ncc1Cl

UNK-UNK-2ede4078-30
0.366

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O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc2cnccc12

UNK-UNK-2ede4078-61
0.364

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O=C(Nc1cccc2cnccc12)C1COc2ccccc21

UNK-UNK-2ede4078-50
0.354

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O=C(Nc1cccc2cnccc12)C1COc2ccc(Cl)cc21

ALF-EVA-a24cc7ce-1
0.350

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O=C(Nc1cccc2cnccc12)C1CCOc2c(F)cccc21

ALF-EVA-a24cc7ce-5
0.343

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O=C(Nc1cccc2cnccc12)N1CCCC1c1cccc(Cl)c1

UNK-UNK-2ede4078-35
0.343

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C=CC(=O)NCCCNc1cccc2cnccc12

LON-WEI-af038623-9
0.340

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O=C(Nc1cccc2cnccc12)C1CCCc2[nH]ncc21

UNK-UNK-2ede4078-56
0.340

View
O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.337

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Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12

JUL-TUD-06b2044f-84
0.324

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O=C(COc1ccc2c(c1)CCC2)Nc1cccc2ccccc12

UNK-UNK-2ede4078-20
0.317

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.309

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.296

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.289

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C1=C(CNc2cccc3cnccc23)COc2ccccc21

UNK-UNK-2ede4078-38
0.288

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Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.287

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2cnccc12

VLA-UNK-82501c2c-1
0.286

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Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

RUB-POS-1325a9ea-4
0.284

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.284

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.282

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.279

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.279

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.279

View
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.278

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Cc1ccncc1NC(=O)CCNc1ccc2[nH]ncc2c1

GAB-REV-70cc3ca5-12
0.276

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.275

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.275

View
CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.273

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Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.273

View
COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.273

View
Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-29385cc1-3
0.272

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-6
0.272

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.271

View
O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.270

View
O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.270

View
COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.270

View
Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.270

View
COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.269

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O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-16ccb665-1
0.269

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O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

PET-UNK-8c422e11-3
0.269

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.268

View
O=C(Cc1cc(Cl)cc(OCC2CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-3
0.268

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O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.267

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CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.267

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NC(CCC(=O)Nc1cccc2ccccc12)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-62
0.266

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O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-bb7ffe78-2
0.266

View
Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.266

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-7
0.265

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Cc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1OC1CC(=O)N1

EDJ-MED-50011917-2
0.265

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.265

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.264

View
O=C(Cc1cc(Cl)cc(OC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-cf04cb02-1
0.263

View
Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.263

View
COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.263

View
Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.263

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.263

View
COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.263

View
COc1ncc(Br)cc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-10
0.262

View
O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.262

View
COC(C(=O)Nc1cncc2ccccc12)c1ccc(F)c(Cl)c1

VLA-UNK-9a7dc93f-6
0.262

View
CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.261

View
CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.261

View
Cc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-3
0.261

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.260

View
Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.260

View
COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.260

View
Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.259

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COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4
0.259

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O=C(Cc1cc(Cl)cc(OCCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-6
0.259

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cc(-c3ccc(Cl)cc3)no2)c1

CHO-MSK-6e55470f-19
0.258

View
Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.258

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.258

View
Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.258

View
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.257

View
O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.257

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.257

View
Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1

EDJ-MED-e58735b6-4
0.257

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N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.257

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Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12

GAB-REV-70cc3ca5-8
0.257

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Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.257

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-5
0.257

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CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-18
0.257

View
Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.257

View
O=C(Cc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-2
0.256

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2n[nH]c3ccccc23)c1

MAT-POS-173a45da-2
0.256

View
O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.255

View
O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-23
0.255

View
Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1

ANN-UNI-98d2bf15-5
0.255

View
Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.255

View
CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.255

View
COc1c(Cl)cccc1CCCC(=O)Nc1cncc2ccccc12

IVS-FNM-f9a14d04-1
0.255

View
CC(=O)N[C@H](C)CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-2
0.254

View
CC(C)CN1CC(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-46
0.254

View
O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.254

View
O=C(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)Nc1cnccn1

KAD-UNI-877d7bed-15
0.254

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Discussion:

Contributor: UNK, UNK - Sun, 30 May 2021 01:49:55 +0000