Mrv0541 02241218072D          

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   -2.4992   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7850    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7862    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023259

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2=C(C=CC(O)=C2C=C1)C1=CC2=CC=C(O)C=C2OC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3

> <INCHI_KEY>
NGGYSPUAKQMTNP-UHFFFAOYSA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.3545

> <EXACT_MASS>
322.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07498492471448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.986108861333333

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.743105974207852

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129382801095653

> <JCHEM_PKA_STRONGEST_BASIC>
-4.611443392843117

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
94.12660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glabrene

> <CAS>
60008-03-9

$$$$