156391
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 31 32  0     1  0  0  0  0  0999 V2000
   -0.0164    1.3546    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -8.2195    1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -6.1228    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -6.3780   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0741   -4.8712   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -2.7788   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -2.0985    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -4.1839   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -4.2024   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -2.8426    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -6.8917   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -2.0364   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.6941    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -6.8970    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.6776   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.0207    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -6.7265   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -4.7159   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -4.7716   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -2.3378    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -6.5432   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -6.5163   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -7.9816   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -2.5433   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.1629    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.1105   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -8.5045    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.7306    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    1.7402   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    3.0992    0.0083 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  0  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>
(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>
230.25916

> <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

$$$$