Molecule Details

KOV-VNK-5e1a909f-54 View Submission
O=c1[nH]nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12
Molecular Properties
SMILES:
O=c1[nH]nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12
MW: 297.07
Fraction sp3: 0.0
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 89.08
cLogP: 1.88
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2562938330
MolPort: MolPort-008-427-906

Cc1cccc(-c2noc(-c3cccn4c(=O)[nH]nc34)n2)c1

KOV-VNK-5e1a909f-55
0.733

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

KOV-VNK-5e1a909f-56
0.712

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

KOV-VNK-5e1a909f-51
0.685

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

KOV-VNK-5e1a909f-53
0.653

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

KOV-VNK-5e1a909f-52
0.636

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

KOV-VNK-5e1a909f-11
0.556

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

KOV-VNK-5e1a909f-9
0.538

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

KOV-VNK-5e1a909f-41
0.526

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

KOV-VNK-5e1a909f-35
0.525

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

KOV-VNK-5e1a909f-34
0.520

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

KOV-VNK-5e1a909f-7
0.490

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

KOV-VNK-5e1a909f-17
0.485

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

KOV-VNK-5e1a909f-10
0.443

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

KOV-VNK-5e1a909f-33
0.393

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

KOV-VNK-5e1a909f-40
0.388

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

KOV-VNK-5e1a909f-19
0.373

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

KOV-VNK-5e1a909f-49
0.370

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

KOV-VNK-5e1a909f-14
0.366

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

KOV-VNK-5e1a909f-4
0.358

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

KOV-VNK-5e1a909f-26
0.354

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

KOV-VNK-5e1a909f-20
0.352

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

KOV-VNK-5e1a909f-12
0.352

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

KOV-VNK-5e1a909f-48
0.351

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

KOV-VNK-5e1a909f-45
0.345

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

KOV-VNK-5e1a909f-50
0.345

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

KOV-VNK-5e1a909f-3
0.340

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

KOV-VNK-5e1a909f-36
0.340

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

KOV-VNK-5e1a909f-18
0.333

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

KOV-VNK-5e1a909f-24
0.333

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

KOV-VNK-5e1a909f-1
0.330

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

KOV-VNK-5e1a909f-21
0.327

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

KOV-VNK-5e1a909f-37
0.327

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

KOV-VNK-5e1a909f-5
0.327

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

KOV-VNK-5e1a909f-38
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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COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-23
0.324

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

KOV-VNK-5e1a909f-29
0.324

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

KOV-VNK-5e1a909f-2
0.324

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

KOV-VNK-5e1a909f-44
0.322

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

KOV-VNK-5e1a909f-28
0.321

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

KOV-VNK-5e1a909f-22
0.321

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

KOV-VNK-5e1a909f-42
0.321

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

KOV-VNK-5e1a909f-32
0.319

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

KOV-VNK-5e1a909f-8
0.318

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

KOV-VNK-5e1a909f-6
0.312

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

KOV-VNK-5e1a909f-15
0.312

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

KOV-VNK-5e1a909f-30
0.312

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

KOV-VNK-5e1a909f-31
0.310

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

KOV-VNK-5e1a909f-27
0.310

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

KOV-VNK-5e1a909f-16
0.304

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

KOV-VNK-5e1a909f-46
0.301

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

JAN-GHE-83b26c96-25
0.293

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

COM-UCB-1ef4e90e-23
0.291

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

KOV-VNK-5e1a909f-47
0.291

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

COM-UCB-8c7d23dc-14
0.281

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

COM-UCB-8c7d23dc-3
0.234

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

MAR-TRE-8190bb11-83
0.223

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O=C(NCc1nnc2c(=O)[nH]ccn12)Nc1cccc(F)c1

WIL-UNI-1faa9b10-12
0.213

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O=C(CCl)N1N=C(c2cccc(F)c2)CC1c1cccs1

UNK-UNK-2ede4078-67
0.204

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O=C(NCc1cccc(-c2cccc(=O)[nH]2)c1)C1=CC=C=CC1Oc1cccc(F)c1

JAS-UNI-326cae60-1
0.203

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NC(=O)C(=O)NN1C(=O)c2cc(-c3cccc(F)c3)ccc21

JON-UIO-d28d79fe-1
0.200

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O=C(NC1(c2cccc(F)c2)CCOCC1)c1cncnc1

MAR-TRE-799db12b-54
0.198

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

STE-UNK-28609fce-1
0.196

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.196

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

TIM-UNK-4ca1325a-1
0.194

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CC(=O)NCCc1c[nH]c2c(Oc3ccc4cn[nH]c4c3)cc(F)cc12

GAB-REV-4a4e2ff3-9
0.192

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-n2cc[nH]c2=O)cc1

ALP-POS-95f71980-35
0.191

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CC(c1cccc(F)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1

JAR-KUA-8c13982c-1
0.190

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CC(=O)NCCc1c[nH]c2c(-c3cccc(-c4ccn[nH]4)c3)cc(F)cc12

GAB-REV-4a4e2ff3-5
0.188

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Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)nc21

ALP-POS-305f6ec3-13
0.187

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

MAR-TRE-c8530538-29
0.186

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O=[N+]([O-])c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-3
0.185

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O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.184

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-10
0.183

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

DAR-DIA-5d6f1b43-1
0.183

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CC(=O)NCCc1c[nH]c2c(Cc3cccc(-c4ccn[nH]4)c3)cc(F)cc12

GAB-REV-4a4e2ff3-1
0.183

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c[nH]c(=O)[nH]c2=O)cc1

ALP-POS-d0876c20-9
0.183

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CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-25
0.183

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O=C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-1
0.182

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

JAR-KUA-41bd5a3d-17
0.181

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

MAR-TRE-74c6519b-26
0.181

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-4b834d9a-69
0.179

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

MAR-TRE-8190bb11-80
0.179

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

PET-UNK-e8933450-1
0.179

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CCCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-9
0.178

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

PET-UNK-5eca9d1d-1
0.178

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

AAR-UNI-c25c2f1e-94
0.178

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Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1

BAR-COM-4e090d3a-2
0.177

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CN1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1

BRU-UNI-248b30bc-6
0.177

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O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.176

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CCNC(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-9
0.176

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O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc(F)c1

KRI-MAR-d2e3ef86-25
0.176

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O=C(CSc1cc(C(F)(F)F)cc(-c2ccc(F)cc2)n1)Nc1cccnc1

KEI-TRE-d5e2018a-62
0.175

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O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.175

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.174

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CCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1CC

RED-RED-10c9212c-10
0.174

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O=C(Nc1cc[nH]c1)Nc1cccc(F)c1

CAS-DEP-751a2458-3
0.174

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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