6862
 OpenBabel05082101102D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    3.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  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 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6862

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADACAmAAwCMAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-naphthyl)acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1-naphthalenyl)acetic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-naphthalen-1-ylacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-naphthalen-1-ylacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-naphthalen-1-ylethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-naphthyl)acetic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
PRPINYUDVPFIRX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
186.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.06808

>  <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>
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  13  8
12  13  8
3  4  8
3  5  8
3  8  8
4  7  8
5  10  8
5  9  8
7  11  8
8  12  8
9  11  8

$$$$
