7896
  -OEChem-04262420522D

 16 15  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
    6.0010    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
    5.1350    0.2500    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
    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
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    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
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4400    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  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  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>
7896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
28.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
butane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
butane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
butane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
90.068079557

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
90.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCO)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.068079557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3  1  3

$$$$