Molecule Details

MAT-POS-ea426761-49 View Submission
CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1
Molecular Properties
SMILES:
CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1
MW: 272.12
Fraction sp3: 0.5
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 46.5
cLogP: 3.18
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7169227807
MolPort: MolPort-020-192-737
Activity Data
IC50 (µM) - Fluorescence: 23.0520465897136
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-10-21

CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.612

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.609

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CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1

MAT-POS-ea426761-53
0.592

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CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.554

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CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1

MAT-POS-ea426761-52
0.547

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CCCCc1nc(-c2nccn2C(C)c2ccc(C)nc2)c[nH]1

MAT-POS-ea426761-74
0.444

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CCCCc1nc(-c2c(-c3ccccc3)ncn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-75
0.356

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CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1

MAT-POS-ea426761-54
0.315

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CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1

MAT-POS-ea426761-73
0.275

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Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.261

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.226

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CCCCc1c(F)ccc(CS(N)(=O)=O)c1C

JOH-IMS-54aa76a2-2
0.203

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-21
0.196

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

WAR-XCH-bdd24732-11
0.196

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Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1

JUL-TUD-06b2044f-125
0.194

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CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C

MAT-POS-ea426761-87
0.190

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c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1

MAT-POS-b5746674-3
0.184

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-17
0.184

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COc1cc(-c2nccn2CCO)c(OC)cc1SC

MAT-POS-ea426761-69
0.180

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.179

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-10
0.178

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.172

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CCCc1c[nH]c2c(Oc3cc(C)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-4
0.172

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COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.171

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Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.171

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FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1

JON-UNI-57097b3f-2
0.170

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CCCc1c[nH]c2c(Oc3nccc(C)c3F)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-3
0.170

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N#Cc1nccn1CCCc1cccc(Cl)c1

AAR-RCN-845f9611-1
0.169

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.167

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.167

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.167

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Cc1c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-2
0.164

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CCCc1c[nH]c2c(Oc3nccc(C)c3F)cc(F)c(F)c12

BEN-VAN-d8fd1356-2
0.163

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.162

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CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-22
0.161

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CCC1N=C[C@@H](NC(=O)NC(C)C)C2=NN3C=C(Cl)[C@@H](n4ccc(C(C)=O)n4)C3=NN21

JAR-IMP-f500b4ba-1
0.161

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Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.160

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CCCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-6
0.159

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.158

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CO[C@@]1(/C(=N\CC(F)(F)F)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-5
0.158

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.158

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Cc1ccnc(Oc2cc(F)cc3c(C(F)(F)F)c[nH]c23)c1

BEN-VAN-d8fd1356-19
0.158

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Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.157

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.156

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CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.156

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.156

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CCCCc1cc(C)cc(C(=O)OC2=C(C)CC=C2C)c1NC(=O)c1nc(F)c2c(=N)nc(N)[nH]n12

JAR-IMP-b007c7c2-3
0.156

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.156

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.156

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.156

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.156

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CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.156

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.156

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CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1

TAT-ENA-80bfd3e5-40
0.155

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.155

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O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.155

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

BEN-VAN-d8fd1356-9
0.155

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.154

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COC1=CN(CCCc2ccccc2C)C=NC1

HAN-FNM-eeb9c1b3-1
0.154

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.154

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1

MAT-POS-ea426761-85
0.153

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.153

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CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.153

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CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.153

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CCC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

EDJ-MED-827e7cb4-6
0.153

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O=C(O)c1n[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-1
0.152

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Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.152

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CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12

JOH-CHE-3504ac3d-2
0.152

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CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.152

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.152

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O=C(O)c1c[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-2
0.152

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.152

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CCCc1c[nH]c2c(Oc3cc(Cc4ccn[nH]4)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-5
0.152

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

ALV-UNI-7ff1a6f9-39
0.151

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.151

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

ALV-UNI-7ff1a6f9-9
0.151

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.150

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Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.150

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1

MAR-TRE-3724962b-25
0.150

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CCCCOC(=O)C1CCC(=O)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-84
0.150

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Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1

MAR-TRE-c8530538-38
0.150

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Cc1sc2nc(CSCC(=O)Nc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-f6f5f473-71
0.150

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.149

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.149

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.149

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O=C(O)CCCNS(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-23
0.149

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CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1ccccc1

AAR-UNI-c25c2f1e-80
0.149

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

JOH-UNI-ee5ed7c8-3
0.149

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

JOH-UNI-3fc3434e-3
0.149

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CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1cccc(F)c1

AAR-UNI-c25c2f1e-19
0.148

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-26
0.148

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.147

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Cc1ccncc1Cc1n[nH]cc1-c1nccc(C2CC2)c1C

STE-UNK-e42f3418-1
0.147

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.147

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Cc1ccccc1Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-94
0.147

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O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-72
0.147

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CCCCN1C(=O)CC(C(=O)Nc2cccnc2)C1c1ccc(OC)cc1

MAR-TRE-2fd8122f-75
0.147

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.146

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CC(=O)NCCc1c[nH]c2cc(N3CCN(C(=O)Cc4c[nH]c5ncccc45)CC3)c(F)cc12

MAK-UNK-10572812-13
0.146

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CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10
0.146

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000