18898
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5032   -1.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18898

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACASgkAIyBoAABkCIAKhSgAICCAAkIAAIiAFGiMgNJzaGNB6CWWOl4BULuYeITgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-hydroxy-2-furyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3-hydroxy-2-furanyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-hydroxyfuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3-hydroxyfuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-oxidanylfuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-hydroxy-2-furyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HPIGCVXMBGOWTF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
126.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C=CO1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C=CO1)O

>  <PUBCHEM_CACTVS_TPSA>
50.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1  4  8
1  8  8
4  5  8
5  7  8
7  8  8

$$$$
