1PL
  Mrv0541 02241213042D          

 20 22  0  0  0  0            999 V2000
    0.4200   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8899   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1900    0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    0.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6025    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    3.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  1  0  0  0
  6  5  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  6  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06903

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CC[C@]2([H])C(=C[C@@]3([H])CC(C)(C)C[C@@]123)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1

> <INCHI_KEY>
DCFDRCCHOOORSB-JOXOIDLHSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944244926536975

> <JCHEM_AVERAGE_POLARIZABILITY>
26.70955215803525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.292850785333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748712579950295

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.41159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

$$$$