5463840
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463840

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwAIAAAgCAAiBCAAACAAAgIAAIiAAAAIgJNCKAERCAcAAhwAAJmAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-phenylbut-3-ene-1,2,3-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-phenyl-3-butene-1,2,3-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-phenylbut-3-ene-1,2,3-triol

>  <PUBCHEM_IUPAC_NAME>
(Z)-4-phenylbut-3-ene-1,2,3-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-phenylbut-3-ene-1,2,3-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-phenylbut-3-ene-1,2,3-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-6,10-13H,7H2/b9-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
FSDPQZPRLPFVLK-TWGQIWQCSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
180.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.2

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C(/C(CO)O)\O

>  <PUBCHEM_CACTVS_TPSA>
60.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
4  1  3
10  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$
