Molecule Details

BRU-UNI-248b30bc-29 View Submission
COc1ccc(Cl)c(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
Molecular Properties
SMILES:
COc1ccc(Cl)c(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
MW: 543.17
Fraction sp3: 0.48
HBA: 7
HBD: 3
Rotatable Bonds: 7
TPSA: 94.5
cLogP: 2.41
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7775633666
MolPort: MolPort-019-933-335

high halogen content (>3)

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.364

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.364

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-4
0.303

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O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

UNK-UNK-2ede4078-24
0.297

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COC(=O)c1cc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(C(F)(F)F)c3)c2=O)oc1C

MAT-POS-a3f7f96a-5
0.260

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O=C(c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1

UNK-UNK-2ede4078-76
0.243

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O=C(NCC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-6
0.238

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-4
0.237

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COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.237

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1

UNK-CYC-68f84b31-40
0.234

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

BEN-DND-7e92b6ca-12
0.232

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O=C(Nc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1

KEI-TRE-d5e2018a-94
0.232

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5
0.232

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.231

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O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.230

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Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C

MAT-POS-b5746674-115
0.230

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O=C(NNC(=O)c1c(Cl)cccc1Cl)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-4
0.230

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.229

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COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.227

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CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C

UNK-UNK-2ede4078-93
0.224

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O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1

MAT-POS-450cb4f9-1
0.224

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Cc1cc(/C=C(/C#N)C(=O)OCC(=O)NC(C)C)c(C)n1-c1cccc(C(F)(F)F)c1

UNK-CYC-68f84b31-49
0.224

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CN1CCN(c2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)CC1

LYN-UNI-c2dd631d-6
0.223

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.223

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COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-7
0.222

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N#CC1CC2(C1)CC(C(=O)NS(=O)(=O)c1cnn(-c3cccc(C(F)(F)F)c3)c1)C2

UNK-CYC-68f84b31-25
0.222

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)cc1

NIM-UNI-310206f0-33
0.221

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1

MAR-TRE-a9136c7b-76
0.221

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-2
0.220

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O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1

MAT-POS-b5746674-73
0.220

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CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1

JAG-UCB-1d922829-6
0.220

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Cc1cc(/C=C(/C#N)C(=O)OCc2nc(=O)[nH][nH]2)c(C)n1-c1cccc(C(F)(F)F)c1

UNK-CYC-68f84b31-37
0.219

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-15
0.218

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.217

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1

IND-SYN-6c8299e8-2
0.217

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COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-1
0.217

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O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.217

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COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1

BEN-DND-1e24cf73-6
0.216

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.216

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.216

View
Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-64
0.215

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

SAD-SAT-5b1897b2-4
0.215

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CC(C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1)n1cnc(C#N)n1

MAT-POS-a3f7f96a-4
0.215

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COC(=O)C[C@@H](C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-81
0.214

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5c(F)cccc5F)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-10
0.214

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-13
0.214

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CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.213

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COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-32
0.213

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COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1

DAR-DIA-8e329c92-10
0.213

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CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.212

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CCOC(=O)C(C)NC(=O)C(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-62
0.212

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COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.212

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)cc1

NIM-UNI-310206f0-11
0.211

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COc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)cc1

NIM-UNI-310206f0-48
0.211

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Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-59
0.211

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.211

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O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-4
0.209

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COc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-b265e4fd-6
0.209

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F

DAR-DIA-1a77c53a-20
0.209

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(CF)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-9
0.208

View
O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1

TAT-ENA-80bfd3e5-35
0.208

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O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

MAR-TRE-d0525fbf-84
0.208

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COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1

JUL-TUD-06b2044f-74
0.207

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COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.207

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N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.207

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.206

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COc1cccc(N2CC3(CN(C(=O)c4cc(=O)[nH]c5ccccc45)C3)C2)c1

ERI-UCB-a0b0dbcb-1
0.206

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CCCN1CCN(c2nnc(-n3cccc3CN3CCN(c4cccc(OC)c4)CC3)s2)CC1

MAT-POS-b5746674-7
0.206

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COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1

BRU-UNI-248b30bc-40
0.205

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.205

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COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-4
0.205

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COCC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)OC

UNK-CYC-68f84b31-60
0.205

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O=C(c1cncc2ccccc12)C(F)(F)C1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-2
0.203

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CCCCc1ccc(CN2CCC(C(=O)Nc3ccc4nc(-c5ccc(OC)cc5Br)oc4c3)CC2)cc1

DRA-CSI-0a78d9ba-8
0.203

View
CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.202

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.202

View
CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1

MED-COV-4280ac29-38
0.202

View
O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.202

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COc1cc(OC)cc(N2CCC(CNC(=O)c3cncnc3)C2)c1

MAR-TRE-be9ff7d2-95
0.202

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COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-64
0.202

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OC(F)(F)F)cc12

MAT-POS-90fd5f68-24
0.202

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Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.202

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.201

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-6
0.201

View
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1

UNK-UNK-2ede4078-92
0.200

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.200

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O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F

MAR-TRE-3724962b-5
0.200

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1

GIA-UNK-7337c2f3-13
0.200

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)n1

BEN-VAN-ed886787-17
0.200

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CN1C[C@@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O

MEL-NAT-8c3652c8-1
0.200

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COc1cccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c12

MAT-POS-3b536971-2
0.200

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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
0.199

View
O=C1CC(Oc2cccc(N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)c2)N1

ERI-UCB-ce40166b-21
0.199

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2
0.198

View
COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1

MAR-TRE-a9136c7b-5
0.198

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COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.198

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Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O

ROD-LAS-d5538ff9-1
0.198

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C=C(C)C(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccccc2Cl)C1

RAV-REL-e0cd5b56-2
0.198

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COc1ccc(Cl)cc1C(=O)N1CCN(C(C)c2cccc(F)c2)CC1

JAR-KUA-8c13982c-20
0.198

View
Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.198

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Discussion:

Contributor: Bruce Milne, University of Coimbra, Portugal - Wed, 13 May 2020 14:50:01 +0000