449588
  -OEChem-10051720173D

 18 19  0     1  0  0  0  0  0999 V2000
    2.3015    0.2859    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.0108   -0.0510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1146    0.8701   -0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7219   -0.2078   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    0.0625    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    1.3504    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -1.3310    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.0193    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.8994   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.6346   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.1821   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.7714   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.1756    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.1788    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    2.1021    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    1.7714    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -2.1414   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.5209    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@]([H])(C1)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1

> <INCHI_KEY>
KPMKEVXVVHNIEY-NTSWFWBYSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.188169930425296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S)-bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.4099050716666668

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4164068106455225

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.9673

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$