Mrv1652309272007472D          

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 9996.828710000.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1184 9999.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.547810000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.261610000.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.975310000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.9753 9999.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.547810001.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.683710001.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.832410000.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024612

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=CC(O)=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3

> <INCHI_KEY>
JKOMBLYQDHTFJC-UHFFFAOYSA-N

> <FORMULA>
C19H18O5

> <MOLECULAR_WEIGHT>
326.3432

> <EXACT_MASS>
326.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.977808811494086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.573405310666668

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.158204870675855

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103052899957726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.727845731729198

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
91.48409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,7-Dihydroxy-3-methoxy-2-prenylxanthone

> <CAS>
77741-58-3

$$$$