Mrv0541 02241205082D          

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   -2.2021    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2339

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(N)=O)C2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)

> <INCHI_KEY>
GEWLYFZWVLXQME-UHFFFAOYSA-N

> <FORMULA>
C16H13NO7

> <MOLECULAR_WEIGHT>
331.2769

> <EXACT_MASS>
331.069201775

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.379715947268195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.6561918033333336

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.140936623355142

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.291678938273075

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6279869892143344

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
84.27989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2339

> <NAME>
Cercosporamide

> <CAS>
131436-22-1

> <SYNONYMS>
(-)-Cercosporamide; (9aS)-8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide; (R)-8-Acetyl-9,9a-dihydro-1,3,7-trihydroxy-9alpha,beta-methyl-9-oxodibenzofuran-4-carboxamide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Amine; Dibenzofuran; Amide; Ester; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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