129891
  -OEChem-10051720213D

 26 25  0     0  0  0  0  0  0999 V2000
   -3.1069    1.1018   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    1.3588   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -0.0143   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.5485   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.4930   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.9138   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.7519    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    0.1402   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.8361    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -0.1403   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.1464   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    1.2714    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.0925    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -1.1584   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -0.3850   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.8331   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.1910   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.9986    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.6824    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.1219    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.4450    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -1.4919   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    1.6670    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    0.4723   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.8769    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.5159    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  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
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3

> <INCHI_KEY>
FGPMBONEKHYAHO-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9370339907852535e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
16.858909632315694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-6-methylheptan-3-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.212393243666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.379851436018432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6326489408255966

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.0353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$