262
 OpenBabel05082101102D

 16 15  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    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    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    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
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
262

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
30.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butane-2,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
butane-2,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butane-2,3-diol

>  <PUBCHEM_IUPAC_NAME>
butane-2,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane-2,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butane-2,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OWBTYPJTUOEWEK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.9

>  <PUBCHEM_EXACT_MASS>
90.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
90.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3  1  3
4  2  3

$$$$
