CAH
  Mrv0541 02231216292D          

 14 15  0  0  0  0            999 V2000
   -0.3250   -0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1005   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7005   -0.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4886   -0.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02817

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C[C@@]2(C)C(=O)C[C@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1

> <INCHI_KEY>
DJQYBVLXBVJHMU-PJKMHFRUSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.300643085765169e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.619657834052276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2442207930000007

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.881161111936825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.850777884154712

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.08449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02817

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Exo-Hydroxycamphor

$$$$