Molecule Details

NIM-UNI-6eebfcd4-2 View Submission
O=C(CCl)CNc1cncc(CCNC(=O)c2cccc(Cl)c2)c1
Molecular Properties
SMILES:
O=C(CCl)CNc1cncc(CCNC(=O)c2cccc(Cl)c2)c1
MW: 366.248
Fraction sp3: 0.24
HBA: 4
HBD: 2
Rotatable Bonds: 8
TPSA: 71.09
cLogP: 2.9273
Covalent Warhead: ✗
Covalent Fragment: ✔️

Ketones

Filter64_halo_ketone_sulfone

aliphatic ketone not ring and not di-carbonyl

Ketone

O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

NIM-UNI-6eebfcd4-1
0.538

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COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.366

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.362

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O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.354

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.344

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

AAR-UNI-c25c2f1e-57
0.343

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CC(CNc1cncc(CCNC(=O)Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-2b40d25a-1
0.340

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.338

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.326

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.326

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O=C(NCCc1cncc(Nc2ccccc2Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-6f418dc2-1
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.298

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.295

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

COM-UCB-8c7d23dc-3
0.295

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.291

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.287

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.284

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.284

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

CHR-SOS-7098f804-2
0.281

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.280

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O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12

MAT-POS-f7918075-8
0.278

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.278

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

RUB-POS-1325a9ea-1
0.276

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

MAT-POS-f7918075-7
0.276

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.274

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.274

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.274

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O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.273

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CC(C)n1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

MIC-UNK-f2576da4-1
0.273

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F

BEN-DND-1e24cf73-5
0.273

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C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MAT-POS-c0143b99-1
0.272

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NCc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1

NAU-LAT-b7d8c353-1
0.272

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O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22
0.271

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12

JIN-POS-6dc588a4-13
0.271

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.270

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.270

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.270

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.269

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncoc12

RUB-POS-1325a9ea-11
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

RUB-POS-1325a9ea-2
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncc2oncc12

PET-UNK-b1ef24dc-3
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncc2nccnc12

JIN-POS-6dc588a4-10
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncc2sncc12

PET-UNK-b1ef24dc-4
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.267

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N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-5ecb6237-1
0.267

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

WIL-UNI-2e73223c-4
0.267

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Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.267

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.267

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O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccnc1

RYA-UNI-f4a878f6-1
0.266

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O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.266

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

AAR-UNI-c25c2f1e-89
0.266

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NS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-29
0.265

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CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-20
0.265

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.264

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.264

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O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.263

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.263

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NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.263

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O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.263

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CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-2
0.262

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.262

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Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-7
0.262

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.261

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.261

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

MAK-UNK-37f1d6fa-6
0.261

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NS(=O)(=O)c1ccncc1NC(=O)C(=O)c1cccc(Cl)c1

SAD-SAT-1b030f84-3
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12

MAT-POS-90fd5f68-38
0.260

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

ROM-UNK-ef52a3c9-4
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)O)cc12

MAT-POS-90fd5f68-37
0.260

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1

MAR-TRE-04c86cea-65
0.260

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

DAR-DIA-bd041b9b-19
0.259

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O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1

RYA-UNI-c3f66fb2-1
0.259

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.258

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

EDG-MED-0da5ad92-1
0.258

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

JAN-GHE-83b26c96-15
0.258

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O=C(C(=O)N1CSCN(C(=O)CCl)C1)c1cccc(Cl)c1

SAD-SAT-1b030f84-6
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.258

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.258

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12

PET-UNK-b1ef24dc-1
0.258

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.258

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.258

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Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.258

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.258

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(F)c12

MIC-UNK-67d4a29a-2
0.257

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CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-12
0.257

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.256

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Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.256

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

TRY-UNI-1fd04853-5
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cncn2cnnc12

EDJ-MED-076d6e64-1
0.255

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CC(=O)Nc1cnccc1C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-5
0.255

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CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-22
0.255

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.253

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O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.253

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Discussion:

Contributor: Nimesh Mistry, University of Leeds - Tue, 31 Mar 2020 21:49:16 +0000