348154
  -OEChem-01121013412D

 23 23  0     0  0  0  0  0  0999 V2000
    4.2690    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
348154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGiIgJJjKCERKAcAEkwBEJmAeIyLCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydroxyphenyl)propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

> <PUBCHEM_NIST_INCHIKEY>
DZAUWHJDUNRCTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
182.057909

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
182.1733

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.057909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_SUBSTANCE_ID>
49658779

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:48400

> <PUBCHEM_SUBSTANCE_SYNONYM>
3,4-dihydroxybenzenepropanoic acid
3,4-dihydroxyhydrocinnamic acid
3,4-dihydroxyphenylpropionic acid
3-(3,4-dihydroxyphenyl)propanoic acid
3-(3,4-dihydroxyphenyl)propionic acid
CHEBI:48400
dihydrocaffeic acid
hydrocaffeic acid

> <PUBCHEM_XREF_EXT_ID>
CHEBI:48400

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48400

> <PUBCHEM_CID_ASSOCIATIONS>
348154  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$