6568
 OpenBabel05082101102D

 15 14  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6568

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
19.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butan-2-ol

>  <PUBCHEM_IUPAC_NAME>
butan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BTANRVKWQNVYAZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
74.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
74.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  1  3

$$$$
