Molecule Details

ALV-UNI-7ff1a6f9-39 View Submission
Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2n1
Molecular Properties
SMILES:
Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2n1
MW: 343.365
Fraction sp3: 0.05
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 58.87
cLogP: 4.38712
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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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-9
0.624

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

ALV-UNI-7ff1a6f9-44
0.568

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

ALV-UNI-7ff1a6f9-38
0.512

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

ALV-UNI-7ff1a6f9-37
0.500

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

ALV-UNI-7ff1a6f9-40
0.488

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

ALV-UNI-7ff1a6f9-41
0.482

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

ALV-UNI-7ff1a6f9-6
0.447

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

ALV-UNI-7ff1a6f9-12
0.417

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

ALV-UNI-7ff1a6f9-13
0.316

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

ALV-UNI-7ff1a6f9-15
0.298

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

ALV-UNI-7ff1a6f9-20
0.298

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

ALV-UNI-7ff1a6f9-8
0.296

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

ALV-UNI-7ff1a6f9-7
0.281

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

ALV-UNI-7ff1a6f9-43
0.278

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

ALV-UNI-7ff1a6f9-17
0.276

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

ALV-UNI-7ff1a6f9-42
0.274

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

ALV-UNI-7ff1a6f9-18
0.273

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

ALV-UNI-7ff1a6f9-19
0.273

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

ALV-UNI-7ff1a6f9-16
0.264

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

COM-UCB-1ef4e90e-23
0.259

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

ALV-UNI-7ff1a6f9-14
0.255

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

COM-UCB-8c7d23dc-14
0.250

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

ALV-UNI-7ff1a6f9-34
0.221

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

ALV-UNI-7ff1a6f9-28
0.221

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Cc1cnc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-11
0.219

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

ALV-UNI-7ff1a6f9-24
0.219

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

ALV-UNI-7ff1a6f9-4
0.218

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

ALV-UNI-7ff1a6f9-26
0.217

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

ALV-UNI-7ff1a6f9-10
0.214

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

ALV-UNI-7ff1a6f9-27
0.212

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

ALV-UNI-7ff1a6f9-5
0.212

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

MAT-POS-b5746674-121
0.212

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

ALV-UNI-7ff1a6f9-2
0.208

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

ALV-UNI-7ff1a6f9-29
0.207

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

ALV-UNI-7ff1a6f9-36
0.206

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

ALV-UNI-7ff1a6f9-22
0.205

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.205

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

ALV-UNI-7ff1a6f9-25
0.204

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

ALV-UNI-7ff1a6f9-21
0.204

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

ALV-UNI-7ff1a6f9-32
0.202

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

ALV-UNI-7ff1a6f9-35
0.202

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Cc1ccncc1N1C(=O)Cc2ccc(NC(=O)c3ncnc4[nH]ccc34)cc21

VLA-UCB-00f2c2b3-6
0.202

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Cc1cc(F)cc(-c2cc(CCc3nc4c(C)ccnc4[nH]3)ccn2)c1

WAR-XCH-bdd24732-11
0.200

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

ALV-UNI-7ff1a6f9-3
0.198

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

ALV-UNI-7ff1a6f9-31
0.196

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

ALV-UNI-7ff1a6f9-23
0.195

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

ALV-UNI-7ff1a6f9-1
0.194

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

ALV-UNI-7ff1a6f9-33
0.190

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

ALV-UNI-7ff1a6f9-30
0.189

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c1ccc(COc2ccc(-c3noc(-c4ncnc5[nH]ccc45)n3)cc2)cc1

COM-UCB-8c7d23dc-9
0.186

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

KOV-VNK-5e1a909f-25
0.186

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

KOV-VNK-5e1a909f-56
0.183

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Cc1ccncc1N1CC(OCCc2ncnc3[nH]ccc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-4
0.182

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CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1

MAR-TRE-fffca54f-42
0.182

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.181

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O=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12

RAF-POL-950dada1-7
0.180

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

KEI-TRE-d5e2018a-62
0.179

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

MAR-TRE-3e4e6814-66
0.179

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c1nc(N2CCC(Cc3nc(C4CCCCC4)no3)CC2)c2cc[nH]c2n1

COM-UCB-1ef4e90e-9
0.176

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COc1cccc(-c2nccn2-c2ccc(-c3nnc(C)[nH]3)cc2)c1OC

MAT-POS-ea426761-59
0.175

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CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2

DAV-UNK-d94803a2-2
0.175

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Cc1sc2nc(CCNc3cc(Cl)c4cc[nH]c4n3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-30
0.175

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CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1

MAT-POS-b5746674-67
0.174

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Cc1ccn2ncc(C(=O)NC(C)c3nnc4c(=O)[nH]ccn34)c2n1

WIL-UNI-2a57d06c-15
0.174

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

MAR-TRE-a3327163-85
0.173

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CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1

LON-WEI-ff7b210a-2
0.173

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CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1

MAT-POS-e10a589d-3
0.173

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O=C(NC(c1ccc(F)cc1)c1ncc[nH]1)c1cncnc1

MAR-TRE-66ac689e-42
0.173

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

KOV-VNK-5e1a909f-26
0.172

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.170

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CC1(C)CNC(=O)c2nc(CCNc3cccnc3)[nH]c2C1

MAT-POS-ea426761-67
0.170

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)no1

MAR-TRE-66ac689e-94
0.168

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

KEI-TRE-d5e2018a-42
0.168

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

RED-RED-10c9212c-10
0.168

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Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O

MAR-TRE-fffca54f-77
0.168

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Cc1nc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1-c1nnc[nH]1

ALP-POS-305f6ec3-8
0.168

View
Cc1ccn2c(F)c(C(=O)NCCc3nc(C)cc(=O)[nH]3)nc2c1

MAR-TRE-c8530538-87
0.167

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Cn1c(=O)c(-c2cc[nH]c(=O)c2)cc2ccccc21

STE-DES-31efaedb-1
0.167

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O=C(c1c[nH]c(-c2ccccc2)n1)N1CC(Nc2ncnc3[nH]ccc23)C1

COM-UCB-1ef4e90e-22
0.165

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.165

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O=c1[nH]c2nccc(F)c2cc1-c1cccc(Cl)c1

MAT-POS-67c9d7d9-1
0.165

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.165

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Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12

VLA-UNK-c3e99b7a-6
0.164

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

MAR-TRE-4b834d9a-18
0.164

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1

DRA-CSI-7ec17797-7
0.164

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.164

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

WAR-XCH-bdd24732-17
0.164

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C[C@H]1COc2c(-c3ccc(F)cc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-13
0.163

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Cc1cc(C(=O)Nc2cnc3nccn3c2)nn1-c1ccc(F)cc1

WIL-UNI-d4749f31-15
0.162

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Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12

WAR-XCH-b0339bbe-1
0.162

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.162

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O=C(NCc1cc(F)cc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-1
0.161

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Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.161

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Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1

TRY-UNI-9f475305-4
0.161

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Cc1ccnc2[nH]c(C3(C#CC4CCC[N]C4)CCCCC3)nc12

WAR-XCH-bdd24732-10
0.161

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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
0.161

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O=c1[nH]cc(-c2cn(-c3cncc4ccccc34)c(=O)cc2-c2cc(Cl)cc(OCCC(F)(F)F)c2)c(=O)[nH]1

DAR-DIA-d6e5861b-3
0.161

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Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-7
0.161

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O=C(NC(Cc1nccc(O)n1)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-84
0.160

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COc1cccc(-c2nccn2-c2cccc(-c3nnc(C)s3)c2)c1OC

MAT-POS-ea426761-58
0.160

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Discussion:

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