156391
 OpenBabel05082101102D

 31 32  0  0  1  0  0  0  0  0999 V2000
    9.5312    1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0912    0.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9372    0.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  1  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
156391

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
277

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADQSAmAIyDsAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAcCAkwBEIqAeIyPCO4AADAAAQAADAAAYAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(6-methoxy-2-naphthyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(6-methoxy-2-naphthalenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(6-methoxynaphthalen-2-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(6-methoxy-2-naphthyl)propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CMWTZPSULFXXJA-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
230.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
12  16  8
13  14  8
14  16  8
4  11  6
5  8  8
5  9  8
6  12  8
6  7  8
6  8  8
7  10  8
7  13  8
9  10  8

$$$$
