Mrv0541 05061309222D          

 22 23  0  0  0  0            999 V2000
    0.3565   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -0.4125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    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
    4.2868    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015786

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3

> <INCHI_KEY>
VAQFTHFEFSWPGQ-UHFFFAOYSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11275895182042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.9657147759999996

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20053330998967

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.500113043057727

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2245661454895518

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.92549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015786

> <GENERIC_NAME>
Sagittariol

$$$$