447414
  -OEChem-10051720033D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.7054    0.8850   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.0418   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -0.9718    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.2151   -0.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7153    0.3562    1.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4936    0.7762   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    1.1908   -0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6268    1.0403    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.6703    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.8290   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -1.9054    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -1.0393   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.2206    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.3179   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    1.6500   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    2.2690    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.6054    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    2.1242    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -1.3484   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -2.7567   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -2.1051    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -2.8182    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -1.4647    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -2.2028    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -0.3944   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -1.6694   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.6882   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    1.0797    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DJQYBVLXBVJHMU-PJKMHFRUSA-N/SDF?record_type=3d

> <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

$$$$