6017272
 OpenBabel05082101102D

 28 29  0  0  1  0  0  0  0  0999 V2000
    2.9230    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.6149    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6443    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    2.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    3.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    3.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    3.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6017272

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgZJCKAMRCiMAAggAAOqAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-10-9-13-12(14-10)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
MQLAQZSLFAOEAK-BQYQJAHWSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
190.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)C=CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)/C=C/C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  14  8
13  14  8
3  6  3
5  7  3
9  10  8
9  11  8

$$$$
