6432903
 OpenBabel05082101102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432903

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAMgIJCKAMRCCMAAkwAEIqYeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethyl (Z)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methyl-2-butenoic acid 2-phenylethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylethyl (<I>Z</I>)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_NAME>
2-phenylethyl (Z)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethyl (Z)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-methylbut-2-enoic acid phenethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
KVMWYGAYARXPOL-JYOAFUTRSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
204.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OCCC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(/C)\C(=O)OCCC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
4  6  8
4  7  8
6  8  8
7  9  8
8  12  8
9  12  8

$$$$
