Mrv0541 02241221492D          

  7  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025591

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3

> <INCHI_KEY>
ZXNBBWHRUSXUFZ-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.783747141918472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentan-2-ol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5868697970000003

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.346120272468948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3352069928220818

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.0253

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-pentanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Methylpentan-2-ol

$$$$