Molecule Details

MAR-TRE-3159af1a-25 View Submission
COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21
Molecular Properties
SMILES:
COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21
MW: 357.12
Fraction sp3: 0.26
HBA: 4
HBD: 1
Rotatable Bonds: 7
TPSA: 56.15
cLogP: 3.31
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1515062987
MolPort: MolPort-010-902-961

dyes5A(27)

COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

MAR-TRE-3159af1a-27
0.699

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COCCn1cc(CCNC(=O)c2cc(F)cc(F)c2)c2cccnc21

MAR-TRE-3159af1a-3
0.686

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COCCn1cc(CCNC(=O)C(C)C)c2cccnc21

MAR-TRE-3159af1a-94
0.675

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COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

MAR-TRE-3159af1a-38
0.663

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CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98
0.646

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COCCn1cc(CCNC(=O)c2ccnn2C)c2cccnc21

MAR-TRE-3159af1a-34
0.640

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COCCn1cc(CCNC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-30
0.620

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.611

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COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-64
0.588

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COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21

MAR-TRE-3159af1a-55
0.583

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COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21

MAR-TRE-3159af1a-12
0.562

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COCCn1cc(CCNC(=O)Nc2ccc(F)cc2F)c2cccnc21

MAR-TRE-3159af1a-15
0.551

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COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46
0.495

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.490

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COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

MAR-TRE-3159af1a-13
0.478

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COCCn1cc(CC(=O)NC(C)C)c2cccnc21

MAR-TRE-3159af1a-100
0.478

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.473

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.473

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.464

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CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1

MAR-TRE-3159af1a-47
0.455

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COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85
0.455

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COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21

MAR-TRE-3159af1a-18
0.454

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.448

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COCCn1cc(CC(=O)Nc2cccc(SC)c2)c2cccnc21

MAR-TRE-3159af1a-59
0.441

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CCCn1cc(CCNC(=O)C2CCCO2)c2cccnc21

MAR-TRE-3159af1a-97
0.440

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COCCn1cc(CC(=O)NC(C)c2ccccn2)c2cccnc21

MAR-TRE-3159af1a-22
0.426

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CCCn1cc(CCNS(=O)(=O)c2c[nH]cn2)c2cccnc21

MAR-TRE-3159af1a-96
0.394

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Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53
0.370

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O=C(CCl)CNc1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-2
0.366

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.323

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O=C(CCl)CN(C(=O)Nc1ccccc1)c1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-1
0.319

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.317

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CCc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12

MAR-TRE-4b834d9a-10
0.313

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.312

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1cccc(Cl)c1

NIC-BIO-3276ca7f-6
0.309

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.308

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O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.301

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.299

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.299

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Cc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12

MAR-TRE-4b834d9a-12
0.298

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Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3cccc(Cl)c3)c3ncccc32)cc1

MAR-TRE-f6f5f473-93
0.293

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Cc1ccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)cc1

MAR-TRE-f6f5f473-42
0.292

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.288

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.288

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.288

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N#Cc1cccc(C(=O)NCCn2c(=O)n(Cc3ccccc3)c3cccnc32)c1

MAR-TRE-04c86cea-14
0.288

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Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.284

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O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.284

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N#Cc1cccc(C(=O)NCCn2c(=O)n(Cc3ccc(F)cc3)c3cccnc32)c1

MAR-TRE-04c86cea-54
0.283

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.282

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O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-3
0.281

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.278

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Cc1ccncc1OCCNC(=O)C(C)(C)c1cccc(Cl)c1

WIL-UNI-2e73223c-4
0.278

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Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.276

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-b77b7921-8
0.275

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.274

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.272

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.272

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CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1

ROM-UNK-ef52a3c9-4
0.271

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.270

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.269

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-f6f5f473-96
0.269

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.268

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CCn1c(=O)c(=O)n(CC(=O)NCCOC)c2cccnc21

MAR-TRE-7f7bb9f0-39
0.267

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COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-4b834d9a-3
0.265

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.265

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-2
0.265

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.265

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Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.264

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O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12

RUB-POS-1325a9ea-8
0.264

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COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1

BEN-DND-1e24cf73-7
0.264

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2
0.261

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.260

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COCCNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-74
0.259

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Cn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21

MAR-TRE-4b834d9a-2
0.259

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COc1cccc(CCNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-3e4e6814-72
0.259

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.258

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.257

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COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.257

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.255

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C=Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-1
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ncccn12

EDJ-MED-6e43a462-4
0.255

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O=C(NCCOc1cccc(Cl)c1)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-28
0.255

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COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-6e43a462-1
0.255

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12

ROB-UNI-b2e39629-11
0.254

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CN1CCN(C(=O)Cc2c(C(=O)NCCc3c[nH]c4ccc(F)cc34)[nH]c3ncccc23)CC1

MAK-UNK-10572812-14
0.254

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.253

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O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.252

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.252

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COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-97c1bf5c-2
0.252

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COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1

BEN-DND-1e24cf73-6
0.252

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O=C(NCCOc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-a5c7d7cb-7
0.250

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COc1nnc2c(NC(=O)Cc3cccc(Cl)c3)c(O)ncn12

EDJ-MED-97c1bf5c-1
0.250

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COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-7bb79bc5-1
0.250

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.250

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-23
0.250

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O=C(Nc1cccnc1)Nc1cccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-6
0.250

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.250

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Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.250

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Cc1cccn2c(NC(=O)Cc3cccc(Cl)c3)cnc12

EDJ-MED-b24713dc-4
0.250

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 25 Jun 2020 23:42:19 +0000