Mrv1652305052017402D          

 23 25  0  0  1  0            999 V2000
    6.6809   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    1.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3236    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  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  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 19  3  1  6  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  6  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  1  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109681

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C12CCC3=C(C=CC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1

> <INCHI_KEY>
NFWKVWVWBFBAOV-IPNZSQQUSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86173532722014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.748764728000001

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.545782514802338

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.44399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0109681

> <GENERIC_NAME>
Dehydroabietic acid

$$$$