7821
  Mrv1652304062013022D          

 27 26  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096106

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
QCHSJPKDWOFACC-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.771082495463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-4-methylpentan-1-ol

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.346451198666667

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68156860288402

> <JCHEM_PKA_STRONGEST_BASIC>
-1.625881893098529

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.357099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylisopentylcarbinol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096106

> <GENERIC_NAME>
2-Ethyl-4-methyl-1-pentanol

$$$$