Molecule Details

ALV-UNI-7ff1a6f9-11 View Submission
Cc1cnc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2c1
Molecular Properties
SMILES:
Cc1cnc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2c1
MW: 304.328
Fraction sp3: 0.06
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 43.08
cLogP: 3.90582
Covalent Warhead: ✗
Covalent Fragment: ✔️

Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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Cc1cnc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-10
0.691

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Cc1cnc2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-27
0.657

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Cc1cnc2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-25
0.652

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Cc1cnc2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-26
0.630

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Cc1cnc2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-23
0.582

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Cc1cnc2c(-c3ccnn3C)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-24
0.573

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Cc1cnc2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-22
0.562

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Cc1cnc2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-28
0.560

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Cc1cnc2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-12
0.537

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Cc1cnc2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-21
0.518

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Cc1ccc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-5
0.468

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Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-1
0.378

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Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-43
0.373

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Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccc(F)cc1

MAT-POS-b5746674-121
0.365

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-8
0.360

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-38
0.360

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Cc1ccc2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-35
0.307

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Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-2
0.302

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Cc1ccc2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-33
0.292

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Cc1ccc2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-6
0.286

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Cc1ccc2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-34
0.286

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O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-5
0.283

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Cc1ccc2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-31
0.278

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Cc1ccc2c(-c3ccnn3C)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-32
0.278

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Cc1cnc2c(c1)nc(-c1ccc(F)cc1)n2-c1ccncc1

ALV-UNI-7ff1a6f9-4
0.270

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Cc1cc(-c2c(-c3ccc(F)cc3)nn3nc(C)ccc23)[nH]n1

ALV-UNI-7ff1a6f9-36
0.270

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Cc1ccc2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-29
0.265

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COc1cc(Cl)c(C)cc1-n1ccnc1-c1cccnc1

MAT-POS-ea426761-57
0.258

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Cc1ccc2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-30
0.258

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

MAR-TRE-3e4e6814-66
0.258

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Cc1cc(F)cc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-17
0.255

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Cc1ccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-19
0.247

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Cc1cn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-42
0.247

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

KEI-TRE-d5e2018a-62
0.243

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Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-7
0.242

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.241

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Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.239

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O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-49
0.235

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.235

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Cc1ccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-18
0.234

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

ALV-UNI-7ff1a6f9-20
0.231

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-9
0.231

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Cc1cn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-44
0.231

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Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-37
0.228

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Cc1ccn2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-16
0.228

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Cc1ccn2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-13
0.227

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CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1

MAT-POS-b5746674-127
0.226

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.225

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

MAK-UNK-9e4a73aa-34
0.224

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-17
0.224

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Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1

MAR-TRE-74c6519b-30
0.224

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O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1

NAU-LAT-445f63e5-2
0.224

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Cc1ccn2c(-c3ccnn3C)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-17
0.223

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CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.223

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CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccnc2)c2ccc(F)cc2)CC1

MAR-TRE-d0525fbf-97
0.223

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-18
0.222

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

JAR-KUA-8c13982c-1
0.222

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Cc1ccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-41
0.221

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2c(F)cccc2F)c1

AGN-NEW-891393a6-6
0.221

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N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1

MAR-TRE-a3327163-85
0.221

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Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1

ASH-UNK-40b46b30-1
0.220

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-39
0.219

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

FRA-BIO-8bf1eac9-1
0.219

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Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-7f7bb9f0-93
0.217

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.216

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Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Br)c1

AUS-ARG-7cfdce8f-9
0.216

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O=C(Nc1cccnc1)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-2fd8122f-10
0.216

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O=C(Nc1cccnc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-4b834d9a-42
0.216

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

ALV-UNI-7ff1a6f9-15
0.214

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Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Cl)c1

AUS-ARG-7cfdce8f-10
0.214

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1

FOC-CAS-e3a94da8-1
0.214

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.212

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7
0.212

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O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-58
0.212

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.211

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-04c86cea-73
0.211

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Cc1ccn2c(-c3ccnn3C)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-40
0.211

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O=C(Nc1cccnc1)Nc1cccc(F)c1-c1cccc(=O)[nH]1

HUB-UNK-9845d277-14
0.210

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccc(F)cc2F)c1

AGN-NEW-891393a6-7
0.210

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Cc1cc2ncn(-c3nc(-c4cccnc4)nc4ccccc34)c2cc1C

AUS-ARG-7cfdce8f-5
0.210

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CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

WIL-UNI-5578df48-33
0.210

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O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.209

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CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.208

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

MAK-UNK-9e4a73aa-35
0.208

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

STE-UNK-28609fce-1
0.208

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ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.207

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

MAR-TRE-74c6519b-26
0.207

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Cc1ccc2c(c1)nc(-c1ccc(F)cc1)n2-c1ccncc1

ALV-UNI-7ff1a6f9-3
0.207

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1nnc(-c2ccccc2)o1

ALP-POS-95f71980-40
0.206

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Cc1cc2ncn(C3(c4cccnc4)CCCCC3)c2cc1C

WAR-XCH-79d12f6e-12
0.206

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Cc1ccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-14
0.206

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.206

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CNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-33
0.206

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3cccnc3)c3cccnc32)cc1

MAR-TRE-04c86cea-80
0.206

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Cc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-74c6519b-70
0.205

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.205

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.205

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.204

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

MAK-UNK-9e4a73aa-33
0.204

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O=C(CCl)N1Cc2ccccc2C(c2ccc(F)cc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-8
0.204

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Discussion:

Contributor: Álvaro Lorente Macías, University of Edinburgh - Thu, 26 Mar 2020 15:05:01 +0000