637566
  -OEChem-07031813173D

 29 28  0     0  0  0  0  0  0999 V2000
    4.2204   -1.7134   -0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.6359    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    0.7573   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.6658    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    0.7110   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.3525   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.9407   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -0.3304    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -0.1965    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.7551   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -0.3625    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.4494    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -0.2950    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.0230   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.7082   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    1.6728    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.8068    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.9571   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.0908   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -1.2125    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -0.8207    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.8370    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.5020   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -2.0746   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.8643   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.4424    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    0.0386    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    0.1869   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -2.1849    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14183

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

> <INCHI_KEY>
GLZPCOQZEFWAFX-JXMROGBWSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.665728417645045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.5023832959999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330024218725743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067293595

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.1821

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geraniol

> <JCHEM_VEBER_RULE>
1

$$$$