Molecule Details

MAR-TRE-e86a56b5-15 View Submission
O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
Molecular Properties
SMILES:
O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
MW: 317.13
Fraction sp3: 0.47
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 94.91
cLogP: 1.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1372716909

phthalimide

Filter78_bicyclic_Imide

cytochalasin

C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.559

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.508

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.500

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O

MAR-TRE-e86a56b5-6
0.484

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.419

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Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-40
0.403

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.400

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.371

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.371

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COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.362

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.354

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N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O

MAR-TRE-e86a56b5-99
0.349

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.347

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.344

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.344

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.338

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COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-52
0.338

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CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-81
0.324

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COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.321

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C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.318

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-56
0.308

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.307

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CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.304

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.304

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.304

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.304

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O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.301

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.297

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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccco1

MAR-TRE-e86a56b5-67
0.296

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Cn1ccn(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-25
0.293

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.292

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O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1

MAR-TRE-e86a56b5-65
0.288

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.284

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COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.284

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.282

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.280

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1

VOL-CHA-d666e5ae-4
0.278

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C[C@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

MAR-TRE-e86a56b5-42
0.275

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.267

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Cn1ccn(C(Cc2ccc(N)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-44
0.267

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.260

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O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-8
0.258

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O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O

MAR-UCB-195bc32d-43
0.254

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C[C@@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-97
0.253

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.253

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.250

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CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.250

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.247

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.247

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N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2ccccc2c1

MAR-TRE-e86a56b5-77
0.247

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.247

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.244

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.244

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C=C(CC)COC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C

VOL-CHA-d666e5ae-1
0.244

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.244

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.244

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Cn1ccn(C(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-21
0.244

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-2
0.241

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Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.241

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Cn1ccn(C(Cc2ccc(O)c(F)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-13
0.237

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Cn1ccn(C(Cc2ccc(O)c(I)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-30
0.237

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Cn1ccn(C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-32
0.237

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CCc1cnn(C)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-3
0.236

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.235

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COc1cc2c(cc1OC)[C@@](Cc1ccc(O)cc1)(C(=O)O)NCC2

MAR-TRE-e86a56b5-2
0.235

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NOCC(F)(F)C(F)F

VOL-CHA-d666e5ae-2
0.235

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Cn1ccn(C(Cc2ccc(O)c(N)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-24
0.235

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O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.234

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COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.234

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COc1cc2c(cc1O)CCN[C@]2(Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-30
0.233

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CC(=O)c1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-40
0.232

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)c1nccs1

VOL-CHA-d666e5ae-3
0.232

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)C[C@@H]1Cc1ccc(O)cc1

SEA-TRI-8252c13b-1
0.230

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.227

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.224

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Nc1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-71
0.224

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.223

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.222

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.221

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N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-88
0.221

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NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F)c1ccccc1

CHA-KIN-bfe9b535-8
0.220

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CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.220

View
O=C(O)c1ccc(CN2CCCN(Cc3ccc(C(=O)O)c(O)c3)C2=O)cc1O

LAU-OPA-3eee07c1-2
0.219

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CC(Cc1ccsc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C

MAR-UCB-195bc32d-14
0.218

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.217

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Cn1ccn(C(C(=O)O)c2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-66
0.216

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O=C(CCl)N1CCC(c2ccc(O)cc2)OC1

NIM-UNI-43fe0159-3
0.216

View
O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

MAR-TRE-fffca54f-45
0.216

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N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.215

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O=C(CCl)N1C2CC([C@@H]1Cc1ccc(O)cc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-10799360-33
0.215

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CS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1

MAK-UNK-c44f4be0-14
0.215

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Cn1cc(Cl)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-4
0.215

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Cc1nn(C)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)c1Cl

CHA-KIN-bfe9b535-7
0.215

View
O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.214

View
C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.214

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Cn1ccn(C(C)(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-41
0.212

View
O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-77
0.212

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O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-89
0.211

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-17
0.211

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.211

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:00:53 +0000