Molecule Details

MAR-TRE-d0525fbf-80 View Submission
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2
Molecular Properties
SMILES:
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2
MW: 385.11
Fraction sp3: 0.32
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 80.76
cLogP: 2.35
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-6102410070
MolPort: MolPort-007-676-994

Long aliphatic chain

O=C(CN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-52
0.719

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-84
0.670

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Cc1ccc(CNC(=O)CCCN2C(=O)CSc3ncccc32)cc1

MAR-TRE-74c6519b-98
0.667

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.663

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1Br

MAR-TRE-3e4e6814-97
0.600

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.556

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.551

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c2cccnc21

MAR-TRE-d0525fbf-39
0.453

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.448

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.442

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O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2

MAR-TRE-f5c2d31c-59
0.426

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.420

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COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.418

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COc1ccccc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-70
0.411

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.410

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.398

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1OC

MAR-TRE-d0525fbf-69
0.394

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COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.393

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.387

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CC(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-13
0.375

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N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.374

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COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.373

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C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)CSc3ncccc32)C1

MAR-TRE-74c6519b-93
0.369

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O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.369

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

MAR-TRE-fd17a9b8-77
0.360

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CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-5e7d1b3e-55
0.348

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CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-4d77710c-55
0.348

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O=C(COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1)NCc1ccc2c(c1)OCO2

DAV-UNK-07f953a2-3
0.347

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.339

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CCCNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-57
0.336

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CC(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-40
0.331

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-4d77710c-10
0.330

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-5e7d1b3e-10
0.330

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O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.330

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CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-13
0.328

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NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-19
0.327

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Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1

MAR-LAB-ff9967db-28
0.326

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O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-21
0.317

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O=C(Cc1ccc2c(c1)OCO2)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-42
0.311

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O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCc2ccccc21

MAR-TRE-b77b7921-38
0.310

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O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)c1ccccc1

MAR-TRE-b77b7921-56
0.308

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccc2c(c1)OCO2

YUN-WES-58b0dbae-6
0.308

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccc2c(c1)OCO2

YUN-WES-85ecc354-1
0.308

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-04c86cea-61
0.307

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Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1

MAR-TRE-a3327163-47
0.305

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.303

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.303

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C[C@@H](c1ccccc1)n1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-b77b7921-94
0.303

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O

MAR-TRE-e86a56b5-72
0.302

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O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-14
0.302

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O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-9
0.301

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O=C(CCc1ccc2c(c1)OCO2)N1CCOC2(CCN(c3ncccn3)C2)C1

MAR-TRE-dab8f6ea-22
0.301

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O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCCc2ccccc21

MAR-TRE-04c86cea-28
0.301

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O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1

MAR-TRE-3e4e6814-38
0.300

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-f6f5f473-32
0.296

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.296

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-79
0.292

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Cc1ccccc1Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-04c86cea-98
0.292

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O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-12
0.292

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O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-64
0.292

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Cc1cccc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-37
0.292

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O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-37
0.289

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2

ARI-TAT-5792557e-1
0.287

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Cc1ccc(C)c(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-13
0.285

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O=C1/C(=C/c2ccc(O)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2

LON-WEI-ff7b210a-1
0.282

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Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

MAR-TRE-b77b7921-99
0.282

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CC(C)(C)OC(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O

MAR-TRE-e86a56b5-44
0.281

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O=C1Nc2ccccc2OC1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAT-POS-b5746674-52
0.279

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O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.278

View
O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-74c6519b-22
0.278

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CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53
0.276

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O

MAR-TRE-e86a56b5-4
0.276

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.276

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O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-17
0.275

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CCNc1ccc(CNC(=O)CCCN2CCN(C(=O)CCl)CC2)cn1

MAK-UNK-af83ef51-31
0.272

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CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-67513f76-10
0.270

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.269

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O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2C1

JOH-UNI-e19b918c-11
0.269

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O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-28
0.267

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(Br)cc2)C1=O

MAR-TRE-e86a56b5-78
0.265

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(F)cc2)C1=O

MAR-TRE-e86a56b5-95
0.265

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Cl[Au+]=c1n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc2c(c1)OCO2

MAR-TRE-d3c2bf0e-27
0.265

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

MAR-TRE-67513f76-34
0.263

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CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.261

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CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.260

View
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccnc1

MAR-TRE-fd17a9b8-69
0.259

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Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6
0.259

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NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12

FAR-UNI-9a76d7b5-3
0.257

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NC(=O)CCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12

AAR-POS-fca48359-13
0.257

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OCCOCCN1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-38
0.257

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COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.257

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O

MAR-TRE-e86a56b5-80
0.256

View
COCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-3e4e6814-17
0.256

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.256

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O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2

MAR-TRE-e86a56b5-96
0.255

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CC(=O)NCc1cc2c(cc1CCCC(=O)Nc1cnccc1C)OCO2

NAT-WAB-78d8bb1c-1
0.254

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O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCc1ccco1

MAR-TRE-4b834d9a-91
0.254

View
CCCNC(=O)C[C@H]1Sc2ncccc2N(CC)C1=O

MAR-TRE-7f7bb9f0-51
0.252

View
O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2CC1

JOH-UNI-e19b918c-3
0.252

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.252

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 17:21:47 +0000