Molecule Details

VLA-UNK-56836b69-6 View Submission
O=C1C[C@]2(NC(=O)N(c3cncc4cnccc34)C2=O)c2cc(Cl)c(Cl)cc2N1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1C[C@]2(NC(=O)N(c3cncc4cnccc34)C2=O)c2cc(Cl)c(Cl)cc2N1
MW: 427.02
Fraction sp3: 0.11
HBA: 5
HBD: 2
Rotatable Bonds: 1
TPSA: 104.29
cLogP: 3.23
Covalent Warhead: ✗
Covalent Fragment: ✗

hydantoin

O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1

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O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1

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

MAT-POS-23a8a11a-1

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1

MAT-POS-8d5af1ef-1

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O=C1C[C@]2(NC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)c(Cl)cc2N1

VLA-UNK-56836b69-5
0.726

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O=C1N[C@]2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-56836b69-2
0.394

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O=C1NC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-1
0.371

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O=C1N[C@]2(COc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-2
0.361

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O=C1N[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-1
0.355

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O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-4
0.346

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O=C1N[C@]2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-83c3754c-1
0.346

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-a639d434-1
0.345

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-8c78ee15-3
0.345

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

MAT-POS-ddfe83c6-4
0.345

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NC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-a639d434-2
0.342

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NC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-8c78ee15-4
0.342

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O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-11
0.339

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O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1
0.339

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O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-cf7facf1-1
0.339

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N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

JOH-MSK-ccc6e4c0-1
0.331

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O=C1N[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-MRT-8c78ee15-2
0.327

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O=C1NC2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-MRT-8c78ee15-1
0.327

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O=C1N[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-MRT-a639d434-3
0.327

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O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccc(F)cc12

MAT-POS-61f37a1a-14
0.315

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O=C1NC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-2
0.315

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-11
0.312

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O=C1CC(CCc2ccc(Cl)c(Cl)c2)CN1c1cncc2cnccc12

JUL-TUD-06b2044f-109
0.311

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COC(=O)CN1CC2(NC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-3
0.308

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COCC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-4f704dc9-2
0.304

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

MIK-ENA-f156d06e-1
0.302

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

MAT-POS-c2d406ed-1
0.302

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O=C1N(c2cncc3ccccc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-10
0.301

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O=C1NCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-4
0.297

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O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.296

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O=C1NC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-12
0.291

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O=C1NCC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

YVE-CNR-7d92d73e-1
0.289

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O=C1NC(c2ccc(Cl)c(Cl)c2)C(=O)N1c1cncc2ccccc12

MAT-POS-1f3f1a6f-5
0.288

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CC1(C)CCN(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-45
0.288

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O=C1NC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccc(F)cc12

MAT-POS-11ebe265-1
0.288

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O=C1NCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-6
0.287

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

VLA-UCB-1dbca3b4-18
0.284

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

PET-UNK-abc197b8-1
0.284

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-12
0.282

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O=C1CCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-3
0.276

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O=C1CNC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-5
0.276

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O=C1CC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-3
0.274

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CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1cc(Cl)c(Cl)cc12

VLA-UNK-56836b69-3
0.274

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O=C1N(c2cncc3ccncc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-5
0.271

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

VLA-UNK-82501c2c-1
0.267

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O=C1C[C@]2(COc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-4
0.265

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

PET-UNK-b78139fa-18
0.263

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O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1

JOH-MSK-b735e33c-1
0.263

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O=C(NCCOc1cncc2cnccc12)C1COc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-41
0.263

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CNC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-5
0.262

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CNC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-2
0.262

View
O=C1C[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-3
0.261

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O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-7
0.259

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

VLA-UNK-56836b69-4
0.259

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-4f704dc9-1
0.259

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MIC-UNK-ea4eb352-7
0.259

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O=C1CN[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-ba665ac8-1
0.258

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O=C1CC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-3
0.258

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O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-6
0.258

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-28
0.258

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

VLA-UCB-1dbca3b4-13
0.257

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O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.256

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O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.256

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O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.256

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CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(C)(=O)=O)Cc1ccc(Cl)cc12

MAT-POS-2e8b2191-8
0.256

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(C)(=O)=O)Cc1ccc(Cl)cc12

EDJ-MED-7587a9ee-1
0.256

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CNC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-2
0.256

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CNC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-5
0.256

View
O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.255

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C[C@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MAT-POS-c74bc7b3-2
0.254

View
O=C1C(c2ccc(Cl)c(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-4
0.254

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C[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MAT-POS-c74bc7b3-1
0.254

View
O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-2
0.254

View
CNC(=O)CN1C[C@]2(CNC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-4c71d490-1
0.254

View
CNC(=O)CN1CC2(CNC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-4c71d490-5
0.254

View
O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccncc12

ALP-POS-e0fe77e5-2
0.252

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

PET-UNK-4b4f2bb7-9
0.252

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-4
0.252

View
O=C1C(c2ccc(Cl)c(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-3
0.250

View
O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-10
0.250

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-21
0.250

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCOCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-13
0.250

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

JUL-TUD-06b2044f-46
0.250

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CC1(C(=O)Nc2cncc3cnccc23)CC1c1cc(Cl)cc(Cl)c1

JUL-TUD-06b2044f-51
0.250

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-3
0.250

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-6
0.250

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C[C@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-9e38fd34-5
0.250

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C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-9e38fd34-6
0.250

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CC1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-9e38fd34-4
0.250

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O=C1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-1
0.250

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-14
0.248

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-14
0.248

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12COc1ccc(Cl)cc12

VLA-UNK-83c3754c-2
0.248

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O=C(Nc1cncc2cnccc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-1
0.248

View
CC1(C(=O)Nc2cncc3ccccc23)CNc2cc(Cl)c(Cl)cc21

EDJ-MED-2f867453-2
0.248

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O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-6
0.248

View
O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-6
0.248

View
O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-17
0.248

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=S)N(c2cncc4ccccc24)C3=O)CC1

MAT-POS-c2d406ed-3
0.246

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-12
0.246

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Discussion:

Contributor: Vladas Oleinikovas - Tue, 05 Jan 2021 00:02:34 +0000