Mrv1718007031816042D          

 13 12  0  0  0  0            999 V2000
    2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4 11  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 13  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02123

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-8(7-9(11)12)5-4-6-10(2,3)13/h8,13H,4-7H2,1-3H3,(H,11,12)

> <INCHI_KEY>
LBBSPQOXZLKDOD-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.723109818102635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3,7-dimethyloctanoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.8029569653333324

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.530768461089963

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.982186973240931

> <JCHEM_PKA_STRONGEST_BASIC>
-1.25444216602035

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.2089

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3,7-dimethyloctanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02123

> <NAME>
7-hydroxycitronellylic acid

> <UNII>
UR74T862RW

$$$$