Molecule Details

SAD-SAT-2ceae68f-8 View Submission
C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
Molecular Properties
SMILES:
C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
MW: 274.13
Fraction sp3: 0.4
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 42.01
cLogP: 1.25
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-26583211
Enamine SCR: Z2934274854
Enamine REAL: Z2934274854
Enamine Extended REAL: m_273270____12942228____10884640
Mcule: MCULE-9743669810
MolPort: MolPort-044-591-224

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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

MAK-UNK-7c9d1431-14
0.667

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OCCOCCN1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-38
0.537

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.508

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

JOH-UNI-e19b918c-9
0.508

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.500

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.500

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.500

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.492

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O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.484

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

JOH-UNI-e19b918c-4
0.477

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.471

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.471

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.460

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

MAT-POS-b5746674-52
0.460

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.455

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.439

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.431

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

MAR-TRE-fd17a9b8-44
0.429

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.426

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

MAR-TRE-d3c2bf0e-27
0.418

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.418

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C=CC(=O)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-5
0.410

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.403

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.403

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

JOH-UNI-e19b918c-11
0.403

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.397

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.390

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.387

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Cn1c(=O)c2c(nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O

BRU-UNI-248b30bc-44
0.384

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.384

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

MAR-TRE-fd17a9b8-7
0.383

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.382

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CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.381

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

MAR-TRE-e86a56b5-54
0.380

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C=CC(=O)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-13
0.377

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.376

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

JOH-UNI-e19b918c-3
0.375

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

JOH-IMS-7e73aedd-1
0.373

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.373

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1

SEA-TRI-98d2cd42-1
0.363

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

LON-WEI-ff7b210a-1
0.360

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

MAR-TRE-e86a56b5-96
0.356

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

MAR-TRE-fd17a9b8-13
0.355

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

MAR-TRE-fd17a9b8-77
0.354

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.354

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

MAR-TRE-d0525fbf-19
0.344

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.344

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C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.344

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C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1

JAN-GHE-bf40f168-9
0.341

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

MAR-TRE-36bf7dba-42
0.341

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O=C(c1ccc2c(c1)OCO2)N1CCCCCC1

AAR-POS-0daf6b7e-43
0.338

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C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1

SAD-SAT-f0a2747f-9
0.338

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O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1

LON-WEI-8f408cad-11
0.338

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O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1

LON-WEI-b8d98729-3
0.338

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.337

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C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-9
0.337

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.337

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

MAR-TRE-d0525fbf-40
0.333

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

MAR-TRE-e86a56b5-78
0.326

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

MAR-TRE-e86a56b5-95
0.326

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

MAR-TRE-8190bb11-17
0.325

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C=CC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1

SAD-SAT-b55127ae-1
0.324

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.324

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C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.324

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.324

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C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.323

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.323

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.323

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

MAR-TRE-f5c2d31c-59
0.322

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

MAR-TRE-3e4e6814-38
0.321

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

MAR-TRE-b77b7921-56
0.320

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

MAR-TRE-04c86cea-61
0.319

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

MAR-TRE-d0525fbf-13
0.316

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.315

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

MAR-TRE-e86a56b5-44
0.315

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

DAV-UNK-07f953a2-3
0.313

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

MAR-TRE-d0525fbf-57
0.313

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

MAR-TRE-b77b7921-79
0.312

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

MAR-TRE-e86a56b5-72
0.312

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

MAR-TRE-b77b7921-14
0.312

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

MAR-TRE-e86a56b5-80
0.311

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.311

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.310

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C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.310

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C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-14
0.310

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C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-7
0.308

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CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.307

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.306

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.306

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.306

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.306

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-80
0.303

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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
0.303

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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
0.303

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.301

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.301

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

MAR-TRE-92684b97-22
0.301

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.300

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O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl

MAR-TRE-8a25d817-17
0.300

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

MAR-TRE-b77b7921-94
0.299

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Discussion:

Contributor: Sadit Joarder, SATEC - Mon, 01 Jun 2020 20:40:23 +0000