23681059
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.0173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.8602    1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    0.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663    0.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361    1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  1  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23681059

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAAAAAADQSAmAIyDsAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeIyPCO4AADAAAQAADAAAYAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S)-2-(6-methoxy-2-naphthyl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S)-2-(6-methoxy-2-naphthalenyl)propanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>S</I>)-2-(6-methoxynaphthalen-2-yl)propanoate

>  <PUBCHEM_IUPAC_NAME>
sodium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S)-2-(6-methoxy-2-naphthyl)propionate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O3.Na/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);/q;+1/p-1/t9-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CDBRNDSHEYLDJV-FVGYRXGTSA-M

>  <PUBCHEM_EXACT_MASS>
252.076239

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H13NaO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+]

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

>  <PUBCHEM_CACTVS_TPSA>
49.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.076239

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  3  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
13  17  8
14  16  8
16  17  8
5  12  6
6  10  8
6  9  8
7  13  8
7  8  8
7  9  8
8  11  8
8  14  8

$$$$
