Molecule Details

MAR-TRE-3724962b-6 View Submission
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
Molecular Properties
SMILES:
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
MW: 491.12
Fraction sp3: 0.23
HBA: 7
HBD: 3
Rotatable Bonds: 6
TPSA: 113.08
cLogP: 4.14
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8184125016
MolPort: MolPort-019-905-610

Nc1cncnc1

AAR-POS-d2a4d1df-18

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CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O

MAR-TRE-3724962b-3
0.504

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CS(=O)(=O)c1cccc(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1

MIC-UNK-37660950-1
0.300

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O=C1CCc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc2N1

MAR-TRE-92684b97-94
0.289

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Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1

MAR-TRE-fd17a9b8-40
0.281

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O=C1CCc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(F)cc2N1

MAR-TRE-8190bb11-66
0.252

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.244

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CS(=O)(=O)c1cccc(CN(c2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)S(C)(=O)=O)c1

MIC-UNK-e8d6fb58-4
0.227

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CS(=O)(=O)c1cccc(COc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1

MIC-UNK-e8d6fb58-3
0.227

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O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1

LON-WEI-b2874fec-4
0.220

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O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAK-UNK-009ebe36-7
0.219

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.218

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Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1

JAG-UCB-ef2c0e8e-5
0.214

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NS(=O)(=O)c1cccc(CNCC(O)COc2ccc(F)cc2)c1

WIL-UNI-1faa9b10-38
0.211

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O=C(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2)Nc1cccnc1

MAR-TRE-2fd8122f-83
0.211

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CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-20
0.209

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CS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-30
0.209

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

ERI-BAS-bd3ef700-1
0.209

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O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1

MAR-TRE-799db12b-9
0.206

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)Cc3cccc4cncc2c34)cc1

MIC-UNK-8849923c-4
0.205

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CS(=O)(=O)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-9
0.204

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O=C1Nc2cnccc2C12CCC2Cc1cccc(Cl)c1

SAD-SAT-7d5528d9-47
0.203

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CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-73
0.202

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CS(=O)(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-15
0.201

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CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-12
0.200

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-52
0.200

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCc3cccc4cncc2c34)cc1

MIC-UNK-8849923c-3
0.199

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CNCc1cc(-c2c(F)cccc2N2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-24
0.199

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CS(=O)(=O)c1cccc(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1

MIC-UNK-06e5f114-2
0.199

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CCNc1cc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nc(C)n1

MAR-TRE-f5c2d31c-79
0.198

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CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1

KEI-TRE-fa9ada3e-20
0.197

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COC(=O)C1C(=O)C[C@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-4
0.197

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COC(=O)C1C(=O)C[C@@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-3
0.197

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CC(C)(C)c1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-52
0.197

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

TAT-ENA-80bfd3e5-35
0.197

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CS(=O)(=O)c1cc(Cl)c2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

EDJ-MED-c5ca5386-2
0.197

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Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)c(C)c1

MAR-TRE-9d18ae8c-3
0.197

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CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.197

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CC(C)(C)c1ccc(N(C(=O)c2nc[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-2
0.196

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CS(=O)(=O)c1ccc(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)cc1

MIC-UNK-37660950-2
0.196

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CS(=O)(=O)c1cccc(NC(=O)NC(CO)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-11
0.195

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)COc3cccc4cncc2c34)cc1

MIC-UNK-8849923c-5
0.195

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCc3ccncc32)cc1

MIC-UNK-8849923c-1
0.195

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Cc1cc(S(C)(=O)=O)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-8feb6e35-2
0.194

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CCNc1nnc(C#N)nc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-24
0.194

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-1
0.194

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-2
0.194

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CNCc1cc(-c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-21
0.194

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NS(=O)(=O)c1ccc(Nc2ccnc(Nc3cncnc3)n2)cc1

MAR-TRE-85681e92-100
0.193

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(F)(F)F)nc1

ALP-POS-e980f4ea-37
0.193

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCc2ccccc21

ALP-POS-e980f4ea-23
0.192

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CCc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-1
0.192

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CC2C1

BRU-THA-92256091-2
0.192

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CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.192

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

MAK-UNK-148caf23-23
0.192

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CC(C)(C)c1ccc(N(C(=O)c2cc(CO)[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-38
0.192

View
CS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1

MIC-UNK-e7433122-1
0.191

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(S(=O)(=O)C2CCCC2)cc1

ALP-POS-e980f4ea-17
0.191

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)(F)F)c12

MIC-UNK-668ac5de-1
0.190

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CC(C)(C#N)C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

PET-UNK-7d68125a-2
0.190

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CC(C)(C)c1ccc(N(C(=O)C(F)(F)C#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-7d68125a-3
0.190

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1

LON-WEI-babf2c61-8
0.190

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.190

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N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-9
0.190

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Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1

JAG-UCB-a3ef7265-21
0.190

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCCc3ccncc32)cc1

MIC-UNK-8849923c-2
0.190

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CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-c6bcc80b-7
0.189

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CC(C)(C)c1ccc(N(C(=O)c2[nH]c(=O)[nH]c(=O)c2F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-20
0.189

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCc2ccccc21

BRU-THA-92256091-45
0.188

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(S(=O)(=O)C2CCCC2)cc1

BRU-THA-92256091-83
0.188

View
CC(C)(C)c1ccc(N(C(=O)c2n[nH]c(=O)[nH]c2=O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-35
0.188

View
Cn1nc2c(c1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)CS(=O)(=O)CC2

ALP-POS-305f6ec3-25
0.188

View
CC(C)(C)c1ccc(N(C(=O)c2cnc(C3CCOC3)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-29
0.188

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCCC1

ALP-POS-e980f4ea-22
0.188

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCC1

ALP-POS-e980f4ea-13
0.188

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1

MAK-UNK-9a6be56d-15
0.187

View
CC(C)(C)c1ccc(N(C(=O)c2nc3cnccc3s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-17
0.187

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(F)cc1

DAN-RED-da448e80-7
0.187

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CCNc1ncc(C#N)cc1Nc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-18
0.186

View
Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-5
0.186

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O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1

ALP-POS-95f71980-34
0.186

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COCCS(=O)(=O)Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-4
0.185

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Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-4
0.185

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CC2)C1

BRU-THA-92256091-34
0.185

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

ALP-POS-ced8ea4d-9
0.185

View
CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.185

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.185

View
CC(C)(CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)NS(C)(=O)=O

MIC-UNK-4fbd4db9-6
0.184

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Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5cccc(F)c5)cc34)[nH]c2c1

VOL-CHA-cc800c76-4
0.184

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1

LON-WEI-babf2c61-4
0.184

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)(F)F)nc1

BRU-THA-92256091-32
0.184

View
CC(C)(C)c1cnc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)o1

ALP-POS-95f71980-14
0.184

View
CC(C)S(=O)(=O)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-5
0.184

View
CC(C)(C)c1ccc(N(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-39
0.184

View
CN1C(=O)CCc2cc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

ALP-POS-e980f4ea-1
0.184

View
Cn1ncc2c(NCc3ccc4cccnc4c3)ncnc21

WIL-UNI-2a57d06c-19
0.183

View
CCNc1ncc(C#N)nc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-23
0.183

View
CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-25
0.183

View
CC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-edabd372-2
0.183

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CCC2)C1

BRU-THA-92256091-36
0.183

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C(F)(F)F)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-5c19d660-1
0.183

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 29 May 2020 16:21:52 +0000