19188
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19188

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASgkAIwDoAABgCIACDSCAICCAAgIAAIiABGCIgNJiKEMR6COCCkwBELqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenoxyacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenoxyacetic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenoxyacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-phenoxyacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenoxyethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenoxyacetic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <PUBCHEM_IUPAC_INCHIKEY>
LCPDWSOZIOUXRV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <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>
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>
4  5  8
4  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$
