Molecule Details

NAU-LAT-2fed8305-8 View Submission
O=C(Cc1cncc2ccccc12)Nc1ccc(Cl)s1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cncc2ccccc12)Nc1ccc(Cl)s1
MW: 302.03
Fraction sp3: 0.07
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 41.99
cLogP: 4.13
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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O=C(Nc1cncc2ccccc12)C1=CCCc2ccc(Cl)cc21

MAT-POS-0c8fa4a7-1

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.591

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.562

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.514

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.507

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.506

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.500

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.487

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-8
0.471

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CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2
0.469

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COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1

MAT-POS-6344a35d-1
0.457

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O=C(Cc1ccc(Cl)s1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-6
0.455

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O=C(Cc1cncc2ccccc12)NC1CNCc2ccc(Cl)cc21

DAR-DIA-6a49afbe-11
0.455

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.453

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-5
0.446

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

DAR-DIA-6a49afbe-12
0.442

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-7
0.441

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.438

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-6
0.432

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-3
0.429

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.421

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-2
0.419

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.419

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O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21

DAR-DIA-6a49afbe-10
0.413

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.411

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CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-4
0.410

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CCCCN(C(=O)Cc1cncc2ccccc12)c1ccc(N(C)C)cc1

MAK-UNK-b7886382-3
0.405

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CC(=O)Nc1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-3
0.402

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-10
0.398

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O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.397

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O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.395

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-17
0.395

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O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.395

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-11
0.394

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Cc1nnc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)s1

ALP-POS-b3306dea-1
0.394

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CC(C)CN(C(=O)Cc1cncc2ccccc12)c1ccc(N(C)C)cc1

MAK-UNK-b7886382-4
0.393

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

MAT-POS-fce787c2-2
0.392

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O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.391

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.390

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-6
0.389

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C

MIC-UNK-a28eba03-1
0.386

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O=C(Cc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21

JOH-UNI-ea1df7a8-1
0.385

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-c3a96089-3
0.384

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O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12

RAL-THA-2d450e86-33
0.383

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

MAT-POS-23a8a11a-1
0.383

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

RAL-THA-2d450e86-14
0.381

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.381

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O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.380

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CC1CN(C(=O)Cc2cncc3ccccc23)Cc2ccc(Cl)c(Cl)c21

JUL-TUD-06b2044f-52
0.380

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O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.380

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O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.378

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O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.375

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

MAT-POS-6c284e65-2
0.374

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

ALP-POS-c3a96089-4
0.374

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O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-5
0.373

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CNC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-7c6e02c7-2
0.373

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-75715966-2
0.372

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.372

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O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1cccc(Cl)c1

NAU-LAT-a5c7d7cb-4
0.372

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COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.372

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1

PET-UNK-1901c25b-1
0.370

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.369

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.369

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.369

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.369

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.369

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O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.369

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.369

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.369

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CN(C)CCCN(Cc1cccs1)C(=O)Cc1cncc2ccccc12

ALP-POS-64a710fa-2
0.367

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O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.366

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.366

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

RAL-THA-2d450e86-15
0.365

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.365

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

RAL-THA-2d450e86-6
0.365

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.365

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.364

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CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.364

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.362

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.362

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1CNS(N)(=O)=O

MIC-UNK-460e637d-1
0.362

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O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-b9c208fe-2
0.361

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O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-2
0.361

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.361

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O=C(Cc1cccc(Cl)c1CO)Nc1cncc2ccccc12

MAK-UNK-c749d764-32
0.360

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O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.360

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Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-c3a96089-1
0.359

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.357

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

RAL-THA-2d450e86-21
0.356

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.356

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

MIC-UNK-df9dcda8-4
0.356

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CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.354

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

MIC-UNK-df9dcda8-3
0.352

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CC(=O)N1CCN(C(C(=O)Cc2cncc3ccccc23)c2ccc(N(C)C)cc2)CC1

NAU-LAT-a5c7d7cb-5
0.352

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Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-c3a96089-2
0.351

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)C2CCCCN2)cc1

MAK-UNK-b7886382-5
0.351

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CN(C)c1cnc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-7c6e02c7-1
0.351

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.350

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CNc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)C2CCN(C(C)=O)CC2)c1

DAR-DIA-6a49afbe-3
0.350

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

RAL-THA-2d450e86-9
0.349

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

RAL-THA-2d450e86-17
0.348

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Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic Synthesis - Wed, 28 Oct 2020 08:49:03 +0000