5318169
  -OEChem-04282423232D

 19 19  0     0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-hydroxyphenyl)-2-propenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(2-hydroxyphenyl)prop-2-enal

> <PUBCHEM_IUPAC_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-hydroxyphenyl)acrolein

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+

> <PUBCHEM_IUPAC_INCHIKEY>
BSDNZCQPDVTDET-HWKANZROSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
148.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
148.16

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.052429494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  6  8
5  7  8
6  9  8
7  9  8

$$$$
