637520
  DSViewer          3D                             0

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.0764    2.8658    0.0002 O   0  0  0  0  0  0  0  0  0  1
    2.7957    2.8392   -0.0000 O   0  0  0  0  0  0  0  0  0  2
    2.6102   -1.3564    0.0002 C   0  0  0  0  0  0  0  0  0  3
    1.4382   -1.9890    0.0002 C   0  0  0  0  0  0  0  0  0  4
    3.8585   -2.1250    0.0004 C   0  0  0  0  0  0  0  0  0  5
    2.6500    0.1042    0.0002 C   0  0  0  0  0  0  0  0  0  6
    1.3964   -3.4534    0.0002 C   0  0  0  0  0  0  0  0  0  7
    3.8204   -3.4564    0.0005 C   0  0  0  0  0  0  0  0  0  8
    2.5306   -4.1523    0.0004 C   0  0  0  0  0  0  0  0  0  9
    3.8194    0.7391    0.0002 C   0  0  0  0  0  0  0  0  0 10
    3.8534    2.1987    0.0001 C   0  0  0  0  0  0  0  0  0 11
    4.8563    4.2793    0.0001 C   0  0  0  0  0  0  0  0  0 12
    0.5102   -1.4172    0.0001 H   0  0  0  0  0  0  0  0  0 13
    4.8176   -1.6070    0.0004 H   0  0  0  0  0  0  0  0  0 14
    1.7210    0.6742    0.0000 H   0  0  0  0  0  0  0  0  0 15
    0.4372   -3.9712    0.0002 H   0  0  0  0  0  0  0  0  0 16
    4.7483   -4.0283    0.0006 H   0  0  0  0  0  0  0  0  0 17
    2.4993   -5.2418    0.0004 H   0  0  0  0  0  0  0  0  0 18
    4.7496    0.1709    0.0003 H   0  0  0  0  0  0  0  0  0 19
    5.8155    4.7969    0.0002 H   0  0  0  0  0  0  0  0  0 20
    4.2926    4.5599    0.8899 H   0  0  0  0  0  0  0  0  0 21
    4.2928    4.5598   -0.8899 H   0  0  0  0  0  0  0  0  0 22
  1 11  1  0  0  0
  1 12  1  0  0  0
  2 11  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4 13  1  0  0  0
  5  8  2  0  0  0
  5 14  1  0  0  0
  6 10  2  0  0  0
  6 15  1  0  0  0
  7  9  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACAmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCAMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
CCRCUPLGCSFEDV-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
162.068

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
162.185

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C=CC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)/C=C/C1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$
