249494
  -OEChem-07031816033D

 34 33  0     1  0  0  0  0  0999 V2000
    2.3834   -1.4427    0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -2.3226    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    1.1719   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8185    0.9010   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.5264   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.2040   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.2617    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.0376    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.3786    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.6231   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.7926    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.2868   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    1.4332   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.8014   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.1173   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -0.3416    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.3559    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    1.0846   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.5918   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.2753    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.2255    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.6519    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    3.2499    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    2.1703    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.2427   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.0136   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.4165   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.7397    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.9808    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.4466    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -1.0991   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -1.6424   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.1886    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -3.1040   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCO)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

> <INCHI_KEY>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

> <FORMULA>
C10H22O2

> <MOLECULAR_WEIGHT>
174.2805

> <EXACT_MASS>
174.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
21.731143828715183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloctane-1,7-diol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.686520113666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530768510898326

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798187390325

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1613571050759623

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.472199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxycitronellol

> <JCHEM_VEBER_RULE>
0

$$$$