2733661
  -OEChem-05302104252D

 29 30  0     1  0  0  0  0  0999 V2000
    2.5369   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  6  3  1  6  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  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 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHgAQCAAADCjBmAQwCMBAAgCIAiDSCAACAAAgAAAIiIGAAIgKIDKAkRGAYAAkkAAIiAeYyOCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-(2-naphthyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(2-naphthalenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-naphthalen-2-ylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-naphthalen-2-ylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-naphthalen-2-yl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-(2-naphthyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JPZXHKDZASGCLU-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
215.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
215.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C=CC2=C1)C[C@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  11  8
12  15  8
13  16  8
15  16  8
6  3  6
5  10  8
5  8  8
7  12  8
7  8  8
7  9  8
9  11  8
9  13  8

$$$$
