Molecule Details

PET-UNK-94460c07-6 View Submission
CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O
Molecular Properties
SMILES:
CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O
MW: 327.08
Fraction sp3: 0.12
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 56.89
cLogP: 2.73
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter82_pyridinium

O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-3

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1

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O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-1

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-5
0.716

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.610

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-2
0.523

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-3
0.519

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O=C(c1ccc(Cn2cc(-c3cccc(Br)c3)c(=O)n(-c3cccnc3)c2=O)cc1)N1CCOCC1

NIM-UNI-534877e5-2
0.444

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Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.439

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O=c1c2cc(F)c(Cl)cc2n(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-3
0.402

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.383

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-1
0.374

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Cc1c(F)c(Cl)cc2c1c(=O)n(-c1cccnc1)c(=O)n2-c1ccccc1

MAK-UNK-9e4a73aa-35
0.367

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O=c1c2cc(F)c(Cl)cc2n(-c2cccnc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-18
0.361

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.360

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-7
0.357

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-6
0.356

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O=c1c2cc(Cl)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-10
0.349

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Cc1c(Cl)c(F)cc2c(=O)n(-c3cccnc3)c(=O)n(-c3ccccc3)c12

MAK-UNK-9e4a73aa-36
0.348

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-2
0.345

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Cc1ccc(-n2c(=O)n(-c3cccnc3)c(=O)c3cc(F)c(Cl)cc32)cc1

MAK-UNK-9e4a73aa-34
0.344

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Cc1cccc(-n2c(=O)n(-c3cccnc3)c(=O)c3cc(F)c(Cl)cc32)c1

MAK-UNK-9e4a73aa-33
0.344

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-2
0.341

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-24
0.341

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O=c1c2cc(F)c(Cl)cc2n(-c2ccncc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-19
0.341

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-22
0.341

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-23
0.341

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-26
0.341

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-27
0.341

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-25
0.341

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Cc1c(C)n(-c2ccccc2)c(=O)n(-c2cccnc2)c1=O

RAI-NOV-c18e0037-7
0.338

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O=c1c2cc(Cl)c(F)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-12
0.337

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.337

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O=C(c1ccc(COc2ncc(-c3cccc(Br)c3)c(=O)n2-c2cccnc2)cc1)N1CCOCC1

NIM-UNI-534877e5-3
0.336

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccn2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-17
0.333

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.330

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Cc1ccccc1-n1c(=O)n(-c2cccnc2)c(=O)c2cc(F)c(Cl)cc21

MAK-UNK-9e4a73aa-32
0.326

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O=C1c2ccc(Cl)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-18
0.325

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O=c1c2ccccc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-4
0.321

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CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-5
0.319

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O=c1c2cc(F)c(Cl)nc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-21
0.319

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O=c1c2nc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-20
0.315

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O=c1c2ccc(Br)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-1
0.315

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O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.310

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O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1

MED-COV-4280ac29-3
0.309

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O=c1c2cc(F)c(F)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-11
0.307

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=S)n1-c1cccnc1

MAK-UNK-9e4a73aa-7
0.304

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.296

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-1
0.296

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O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.295

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.294

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O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.293

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O=c1[nH]c2nccc(F)c2cc1-c1cccc(Cl)c1

MAT-POS-67c9d7d9-1
0.291

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O=c1n(-c2cccnc2)c(=S)c2cc(F)c(Cl)cc2n1-c1ccccc1

MAK-UNK-9e4a73aa-8
0.290

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.290

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Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.290

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O=C(CCl)c1cccc2c1n(-c1cccnc1)c(=O)n2-c1ccccc1

NIM-UNI-0ea3b7bf-4
0.287

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O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2cccc(Cl)c2)cc1)N1CCOCC1

NIM-UNI-7f77122c-3
0.286

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.280

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O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.280

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.280

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O=C(CCl)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-0ea3b7bf-1
0.280

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-9
0.279

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O=c1c(-c2cccc(Cl)c2)cccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-1
0.278

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.278

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CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-12
0.277

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33
0.273

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Cc1c(-c2ccccc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-14
0.272

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Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.272

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.271

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Cc1c(-c2ccncc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-15
0.269

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Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.269

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Fc1cc2c(=S)n(-c3cccnc3)c(=S)n(-c3ccccc3)c2cc1Cl

MAK-UNK-9e4a73aa-9
0.269

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O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)N1c1cccnc1

MAK-UNK-9e4a73aa-3
0.268

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.267

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.267

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CC(=O)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-3
0.264

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O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-7f77122c-1
0.263

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-1
0.263

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-14
0.262

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O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

MAR-TRE-d0525fbf-84
0.262

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O=C1c2ccc(F)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-26
0.262

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.261

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O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.261

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-9
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.259

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Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1

JAN-GHE-83b26c96-24
0.258

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Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1

EDG-MED-0da5ad92-19
0.258

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.258

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

MAR-TRE-04c86cea-65
0.257

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.256

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CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

BAR-COM-0f94fc3d-38
0.255

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CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-16
0.255

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Cc1ccccc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1C

DAR-DIA-5d6f1b43-16
0.255

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-2
0.254

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.253

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.253

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.253

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.253

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[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.253

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Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1

JAN-GHE-83b26c96-25
0.253

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C=C1NC=C(c2cccc(Br)c2)C(=O)N1c1cccnc1

NIM-UNI-534877e5-1
0.253

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Cc1ncc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-9
0.253

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Discussion:

Contributor: Peter Kenny - Tue, 09 Feb 2021 03:28:19 +0000