249484
  -OEChem-07031816043D

 33 32  0     1  0  0  0  0  0999 V2000
   -3.5403   -0.4238    1.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    2.2324    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    0.8157   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -0.5139    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -1.2494   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -0.5445   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.3060    0.5082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1164    0.2095   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.0648    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -2.1139   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    0.1121   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    1.6812    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.0359   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    0.5273    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.9599    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -0.7975   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -2.2803   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -1.5966   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -0.1299   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -1.8638    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.0923    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.5545    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -1.6821   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -2.1704    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -3.1394   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    0.5883   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    0.5869   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554   -0.9347   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    1.7920    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    2.2006    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    2.1979   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -0.2590    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    2.8713   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02123

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$