71201004
  -OEChem-05132407252D

 33 34  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
    5.1350    0.9827    0.0000 C   0  0  0  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
    6.0010    1.4827    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
    4.2690   -0.5173    0.0000 C   0  0  2  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
    6.0010   -0.5173    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
    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
    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
    4.9230    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.9576    0.0000 H   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
    7.7538    2.1373    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
    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 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71201004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADQSAmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqAcCAkwBEIqAeIyPCOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h5-9H,3-4H2,1-2H3,(H,15,16)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJDCFHVFFMABRM-VIFPVBQESA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
232.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=C(CC1)C=C(C=C2)OC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC2=C(CC1)C=C(C=C2)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.109944368

> <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>
11  14  8
13  16  8
14  16  8
7  11  8
7  9  8
8  12  6
9  13  8

$$$$