Molecule Details

MAR-TRE-c8530538-53 View Submission
CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1
Molecular Properties
SMILES:
CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1
MW: 287.14
Fraction sp3: 0.29
HBA: 5
HBD: 3
Rotatable Bonds: 5
TPSA: 99.77
cLogP: 0.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4719270935
MolPort: MolPort-044-713-978

Cc1cc(=O)[nH]c(CCNC(=O)c2cccnc2O)n1

MAR-TRE-c8530538-45
0.700

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CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.662

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.525

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COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.525

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COc1cc(C(=O)NCCc2nc(C)cc(=O)[nH]2)ccn1

MAR-TRE-c8530538-69
0.506

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Cc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-83
0.506

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CCc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-84
0.494

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

MAR-TRE-c8530538-70
0.483

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.470

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1

MAR-TRE-c8530538-79
0.465

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

MAR-TRE-c8530538-87
0.453

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.443

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Cc1ccc2nc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c(F)n2c1

MAR-TRE-c8530538-67
0.433

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2cnc3c(C)cccn23)n1

MAR-TRE-c8530538-29
0.429

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CCC(c1cccnc1)N(C)C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-65
0.429

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CCNC(=O)c1ccnc(NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-24
0.425

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Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1

MAR-TRE-c8530538-2
0.402

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.365

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

MAR-TRE-c8530538-14
0.352

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Cc1sc2nc(CCNC(=O)CNc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-80
0.284

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Cc1cc(NCc2nc(C)cc(=O)[nH]2)nc(-c2cccnc2)n1

MAR-TRE-c8530538-44
0.281

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

MAR-TRE-c8530538-58
0.279

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.269

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O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.265

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CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.265

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Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.263

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NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2c1CCCC2

DAR-DIA-8e329c92-12
0.257

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2c1CCCC2

MAT-POS-35d3f55a-2
0.255

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O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.253

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NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc12

DAR-DIA-8e329c92-11
0.248

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O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-37
0.247

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.247

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COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3Oc3ccn[nH]3)c12

EDJ-MED-bbe8e3da-1
0.246

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O=C(NCCOc1cc(Cl)cc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-20
0.243

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CCc1nc(C)c(CC(=O)NCCc2ccncc2)c(=O)[nH]1

MAR-TRE-c8530538-90
0.242

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Cc1ncc(C(=O)NCCNc2ccncc2C)c(=O)[nH]1

MAR-TRE-c8530538-43
0.242

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O=C(Nc1ncccc1C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-82
0.242

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O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-16
0.241

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Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

ADA-UCB-b1b30a00-1
0.240

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CNc1ncccc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-2
0.239

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COc1ccccc1Cc1nc(CNC(=O)c2cncc(C)c2)cc(=O)[nH]1

MAR-TRE-c8530538-28
0.239

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12

EDJ-MED-6af13d92-1
0.238

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CN1CCCc2c(S(N)(=O)=O)ccc(CCNC(=O)c3cc(=O)[nH]c4ccccc34)c21

DAR-DIA-8e329c92-13
0.237

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CC(=O)Nc1cncc(CCNC(=O)c2ccccc2F)c1C

DOU-UNK-b5326f8f-2
0.237

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COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.237

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CNC(=O)COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-bbe8e3da-4
0.236

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.236

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

VLA-UNK-eaa804fd-3
0.236

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAT-POS-916a2c5a-2
0.235

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CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-19
0.235

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O=C(NCCOc1cccc2c1OCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-2
0.235

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.234

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COCCn1cc(CCNC(=O)c2cc(F)cc(F)c2)c2cccnc21

MAR-TRE-3159af1a-3
0.234

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.234

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Cc1cc(=O)[nH]c(C(C)(C)NC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-39
0.233

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-6af13d92-3
0.233

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O=C(NCCOc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-a5c7d7cb-7
0.233

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CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.232

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.232

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O=C(NCCc1nnc2n1CCC2)c1cc(O)nc2ccccc12

RED-RED-10c9212c-27
0.231

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CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-11
0.230

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CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1

BEN-DND-7e92b6ca-3
0.230

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.230

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O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-4
0.229

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O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ALP-POS-3fc1724e-2
0.228

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O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-17
0.228

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12

EDJ-MED-6af13d92-2
0.226

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-32
0.226

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CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.226

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O=C(NCCOc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-19
0.224

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CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O

MAR-TRE-3159af1a-58
0.223

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O=C(NCCOc1cccc2c1CCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-1
0.223

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Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.222

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COc1c(Cl)cccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-3fc1724e-1
0.222

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.222

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

MAT-POS-3b536971-1
0.222

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-2
0.222

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O=C1CCC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-18
0.222

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O=C1CC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-13
0.221

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O=C(NCCOc1cccc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-15
0.221

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

MAR-UCB-f313ec4d-4
0.221

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Cc1ccc(Cn2c(=O)n(CCNC(=O)c3ccco3)c3ncccc32)cc1

MAR-TRE-74c6519b-59
0.220

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COc1ccc(F)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-bbe8e3da-3
0.220

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O=C(Nc1ncccc1O)c1conc1CCl

MAR-TRE-a78003aa-55
0.220

View
O=C1CCC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-14
0.219

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O=C(CCl)Nc1nc2c(C(=O)NCCc3cccc(F)c3)cccc2s1

WAL-WAB-df110a02-1
0.219

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.219

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CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1

ASH-UNK-40b46b30-4
0.218

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Cc1nc(C)c(CC(=O)NCCCNc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-32
0.218

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

MAR-TRE-c8530538-38
0.218

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CC[C@H](C)n1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O

MAR-TRE-9c797165-76
0.217

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Cc1ccc(C(=O)N(CC2CCCCC2)c2nc3c(C)ccnc3[nH]2)cc1

WAR-XCH-bdd24732-13
0.217

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CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-35
0.217

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Cc1ccc(NC(=O)c2cccc3ncccc23)c2cccnc12

COM-UCB-1ef4e90e-1
0.216

View
Cn1ncc2ccc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

ALP-POS-e980f4ea-38
0.216

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Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53
0.216

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.216

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Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.215

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C(C)C)c(=O)c2[nH]1

MAR-TRE-9c797165-49
0.214

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COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3OCC3CC3)c12

EDJ-MED-bbe8e3da-2
0.214

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 09 Jun 2020 21:05:19 +0000