65126
  Mrv0541 02271202102D          

 25 27  0  0  1  0            999 V2000
    2.4206    0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    2.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.2272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350   -0.4022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3975   -1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020998

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=CC(C(C)C)=C(O)C(O)=C3[C@]1(CCCC2(C)C)C(O)=O

> <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>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11895526118904

> <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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.551732124188296

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.292945414120731

> <JCHEM_PKA_STRONGEST_BASIC>
-6.00916058522994

> <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>
salvin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carnosic acid

$$$$