Mrv1909 07262222192D          

 25 28  0  0  0  0            999 V2000
   -0.0338    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6782    0.2083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6782    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7459   -0.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0338   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.0334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4589    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -2.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  3 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5 16  1  0  0  0  0
 15 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  2  0  0  0  0
  2  3  1  0  0  0  0
  5 18  1  0  0  0  0
  7  2  1  0  0  0  0
  2 19  1  1  0  0  0
  8  9  1  0  0  0  0
  7 20  1  6  0  0  0
  9 10  1  0  0  0  0
  8 21  1  1  0  0  0
 10  3  1  0  0  0  0
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 23  1  6  0  0  0
  3  4  1  1  0  0  0
 23 24  2  0  0  0  0
  5  4  1  1  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16870

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]3(C)C[C@@]1(CC3=O)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
KFVUFODCZDRVSS-XGBBNYNSSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2341497628667357e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22110747440985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.501221237666668

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650878015070426

> <JCHEM_PKA_STRONGEST_BASIC>
-7.48093399775336

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
88.20579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16870

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Isosteviol

> <SYNONYMS>
Iso-steviol; Ketoisostevic acid

$$$$