Mrv0541 05061308002D          

 24 25  0  0  0  0            999 V2000
    0.7145    3.7125    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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.8377    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -1.4289    3.3000    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
   -2.1434    1.2375    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
    0.0000    3.3000    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
    0.0000    2.4750    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.9192    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028710

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC(C)(C1CCC(=C)C2CCC(=C)C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,5-12H2,3-4H3,(H,23,24)

> <INCHI_KEY>
SHHPWUDUFQJUTF-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39881731862923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4,5-dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.3340331086666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.793186079789312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.670782491510542

> <JCHEM_PKA_STRONGEST_BASIC>
-2.957642363037926

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
94.05999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4,5-dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-oic acid

$$$$