6284401
 OpenBabel05082101102D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5411    2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6284401

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACwmAMwCIAABACAAiBCAAACAAAgAAAIiAAAAIgZJCKAMRCiMAAggAAOqAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-styryl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-phenylethenyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-2-phenylethenyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-[(E)-2-phenylethenyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-phenylethenyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-styryl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
JQLASNFFJHGQTK-VOTSOKGWSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
176.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(O1)C=CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC(O1)/C=C/C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
10  12  8
11  13  8
12  13  8
8  10  8
8  9  8
9  11  8

$$$$
