4947
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4947

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCNRqCcQElwBUJuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
propyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl 3,4,5-tris(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
212.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
10  12  8
12  15  8
13  15  8
8  10  8
8  9  8
9  13  8

$$$$
