77547
  -OEChem-05302104192D

 23 23  0     0  0  0  0  0  0999 V2000
    5.1350    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGiMgJJjKCNRqCcQEkwBEJuYfK7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxybenzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3,4-bis(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxybenzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KBPUBCVJHFXPOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
182.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
182.17

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.05790880

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
