2723602
 OpenBabel05082101102D

 18 17  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2723602

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
27.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-methylbutan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-methyl-1-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-methylbutan-1-ol

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-methylbutan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-methylbutan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-methylbutan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QPRQEDXDYOZYLA-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
88.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
88.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  5  5

$$$$
