Molecule Details

KOV-VNK-5e1a909f-55 View Submission
Cc1cccc(-c2noc(-c3cccn4c(=O)[nH]nc34)n2)c1
Molecular Properties
SMILES:
Cc1cccc(-c2noc(-c3cccn4c(=O)[nH]nc34)n2)c1
MW: 293.09
Fraction sp3: 0.07
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 89.08
cLogP: 2.05
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5588744336
MolPort: MolPort-008-427-902

O=c1[nH]nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12

KOV-VNK-5e1a909f-54
0.733

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Cc1ccc(-c2noc(-c3cccn4c(=O)[nH]nc34)n2)cc1

KOV-VNK-5e1a909f-53
0.722

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O=c1[nH]nc2c(-c3nc(-c4ccccc4)no3)cccn12

KOV-VNK-5e1a909f-51
0.685

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O=c1[nH]nc2c(-c3nc(-c4ccc(F)cc4)no3)cccn12

KOV-VNK-5e1a909f-56
0.645

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O=c1[nH]nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn12

KOV-VNK-5e1a909f-52
0.636

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)c1

KOV-VNK-5e1a909f-40
0.538

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cccc5C)nc34)n2)c1

KOV-VNK-5e1a909f-33
0.536

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(Cc5cc(=O)n6ccccc6n5)nc34)n2)c1

KOV-VNK-5e1a909f-19
0.495

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-14
0.485

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCN(c6ccccc6)CC5)nc34)n2)c1

KOV-VNK-5e1a909f-50
0.472

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Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-34
0.421

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Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O

KOV-VNK-5e1a909f-35
0.411

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CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O

KOV-VNK-5e1a909f-41
0.408

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O=c1n(Cc2cc(F)cc(F)c2)nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12

KOV-VNK-5e1a909f-11
0.400

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Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-20
0.390

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O=c1n(Cc2ccccc2F)nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12

KOV-VNK-5e1a909f-9
0.388

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CC1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)CC1

KOV-VNK-5e1a909f-49
0.383

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccccc5)nc34)n2)cc1

KOV-VNK-5e1a909f-3
0.381

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)cc1

KOV-VNK-5e1a909f-38
0.380

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Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-25
0.380

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O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCC1

KOV-VNK-5e1a909f-39
0.376

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Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-21
0.376

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(C)ccc5C)nc34)n2)cc1

KOV-VNK-5e1a909f-29
0.374

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)cc5Cl)nc34)n2)cc1

KOV-VNK-5e1a909f-32
0.367

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CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-36
0.366

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-17
0.366

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Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-26
0.366

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CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)C1

KOV-VNK-5e1a909f-48
0.363

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O=c1n(Cc2cccc(F)c2)nc2c(-c3nc(-c4ccccc4)no3)cccn12

KOV-VNK-5e1a909f-10
0.359

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COc1cccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-4
0.358

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Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-24
0.358

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C)c5C)nc34)n2)cc1

KOV-VNK-5e1a909f-28
0.358

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CCc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-27
0.358

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O=c1n(Cc2ccc3c(c2)OCO3)nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12

KOV-VNK-5e1a909f-7
0.357

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccc6c(c5)OCO6)nc34)n2)cc1

KOV-VNK-5e1a909f-6
0.349

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COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-30
0.349

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CCOc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-31
0.345

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COC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-1
0.343

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COc1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1F

KOV-VNK-5e1a909f-12
0.339

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O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NC1CCCCC1

KOV-VNK-5e1a909f-37
0.339

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CC(C)OC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-2
0.337

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COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-23
0.336

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-15
0.336

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CCCCN(C)C(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-42
0.333

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COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-22
0.333

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O=C1CCCN1c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-8
0.330

View
O=c1n(Cc2ccc3c(c2)OCO3)nc2c(-c3nc(-c4ccccc4)no3)cccn12

KOV-VNK-5e1a909f-5
0.327

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-13
0.324

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

JAN-GHE-83b26c96-25
0.322

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O=c1n(Cc2ccccn2)nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn12

KOV-VNK-5e1a909f-18
0.321

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O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2)CC1

KOV-VNK-5e1a909f-43
0.315

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O=C1CCCN1c1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-1ef4e90e-23
0.315

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CCCCN(C)C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-46
0.312

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O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccc(F)cc2)CC1

KOV-VNK-5e1a909f-45
0.310

View
COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-16
0.304

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O=C1CCCN1Cc1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-8c7d23dc-14
0.304

View
CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1

KOV-VNK-5e1a909f-47
0.302

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2F)CC1

KOV-VNK-5e1a909f-44
0.299

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O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.223

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

COM-UCB-8c7d23dc-3
0.223

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Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12

TIM-UNK-4ca1325a-1
0.219

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

PET-UNK-5eca9d1d-1
0.212

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1

MAK-UNK-e4a48a85-6
0.210

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.202

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Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1

ERI-BAS-bd3ef700-1
0.198

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Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.196

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Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.196

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.196

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Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.195

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.193

View
COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.192

View
COc1cc(OC)cc(-c2nc(-c3c(C)nc4sccn34)no2)c1

JAR-KUA-41bd5a3d-17
0.192

View
Cc1cccc(NC2C=NS(=O)(=O)C2)c1

MAK-UNK-942dcb71-11
0.191

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Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1

UNK-UNK-2ede4078-79
0.191

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Cc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-2
0.189

View
Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1

AUS-ARG-7cfdce8f-8
0.189

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

PET-UNK-e8933450-1
0.189

View
Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.189

View
Cc1cccn2c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cnc12

MAR-TRE-c8530538-73
0.188

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Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.187

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.187

View
Cc1cc(=O)[nH]c(CCNC(=O)Cc2cnc3c(C)cccn23)n1

MAR-TRE-c8530538-29
0.186

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Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.186

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

DAR-DIA-5d6f1b43-1
0.183

View
Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-29
0.183

View
Cn1cnnc1-c1cccc(NS(=O)(=O)c2c(Cl)nc3sccn23)c1

WIL-UNI-d4749f31-26
0.181

View
O=c1[nH]cc(-c2ccccc2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-2
0.181

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Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.181

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Cc1ccn2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-15
0.180

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Cc1ccn2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-20
0.180

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

KEI-TRE-d5e2018a-24
0.179

View
Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.179

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Cc1cccc(SCC(=O)NCCNC(=O)c2cccc(F)c2)c1

AAR-UNI-c25c2f1e-94
0.178

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

MAR-TRE-d0525fbf-35
0.177

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

KEI-TRE-d5e2018a-11
0.177

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ncccn2)c1

AGN-NEW-891393a6-10
0.176

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CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1

DAR-DIA-5d6f1b43-7
0.176

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Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)Nc1cccnc1

MAR-TRE-f6f5f473-46
0.176

View
Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.176

View
Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.175

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Discussion:

Contributor: Kovalenko Sergiy Mykolayovych, V. N. Karazin Kharkiv National University, Kharkiv, Ukraine - Tue, 22 Sep 2020 19:41:06 +0000