Mrv0541 05061307432D          

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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    3.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028371

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C2=C(C(O)=C1)C(=O)C1=C(O)C=C(C)C(O)=C1C2=O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O12/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(43-3)21(23)22-16(44-4)8-14(36)18-24(22)32(42)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,33-38H,1-4H3

> <INCHI_KEY>
KWJYPXPZYJXQFD-UHFFFAOYSA-N

> <FORMULA>
C32H22O12

> <MOLECULAR_WEIGHT>
598.5099

> <EXACT_MASS>
598.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.47598651982435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
8.301500012666665

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.976251353610722

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.441705072009277

> <JCHEM_PKA_STRONGEST_BASIC>
-4.580986752578676

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
156.27440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fusaroskyrin

$$$$