Mrv0541 02241216582D          

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   -2.2703   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.8005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8413   -1.8005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5876   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7310    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB019331

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1

> <INCHI_KEY>
RGLTYROISYBKIW-BDUQCRIQSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29205323312571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,4b-diol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.641288608000001

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48929787129786

> <JCHEM_PKA_STRONGEST_BASIC>
-0.018511598281091057

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.5072

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019331

> <GENERIC_NAME>
Oryzalexin E

$$$$