65126
  Mrv2104 08242109112D          

 24 26  0  0  1  0            999 V2000
    2.8250    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8877   -0.0020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3002   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002020

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1=C(O)C(O)=C2C(CC[C@H]3C(C)(C)CCC[C@]23C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1

> <INCHI_KEY>
QRYRORQUOLYVBU-VBKZILBWSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0008407229509249

> <JCHEM_AVERAGE_POLARIZABILITY>
37.29537052089125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.141634084666667

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.551732124188296

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.292945414120731

> <JCHEM_PKA_STRONGEST_BASIC>
-6.009160585229941

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
93.40579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carnosic acid

> <JCHEM_VEBER_RULE>
0

$$$$