736186
  -OEChem-04282423462D

 24 24  0     0  0  0  0  0  0999 V2000
    4.2690   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3-hydroxy-4-methoxy-phenyl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

> <PUBCHEM_IUPAC_INCHIKEY>
QURCVMIEKCOAJU-HWKANZROSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
194.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
194.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C/C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5  7  8
5  9  8
6  10  8
6  8  8
7  8  8
9  10  8

$$$$
