70638227
  -OEChem-04182415282D

 39 41  0     1  0  0  0  0  0999 V2000
    7.7331   -1.5173    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
    6.0010   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9827    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
    9.4651   -0.5173    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
    6.8671    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    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
    9.4651    1.4827    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
   11.2251   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.0035    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
    9.4651   -1.1373    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
    7.4040    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    9.4651    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    1.3156    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
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 39  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  6  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  2  0  0  0  0
 11 18  1  0  0  0  0
 11 21  2  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAACAAADQSAmAAyCMAAAgCIAqDSCAACAAAkAAAIiAEAAMgIIDKAFRCAYQAkwAEIiYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[3-(naphthalene-2-carbonyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[3-[2-naphthalenyl(oxo)methyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[3-(naphthalene-2-carbonyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[3-(naphthalene-2-carbonyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(3-naphthalen-2-ylcarbonylphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[3-(2-naphthoyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16O3/c1-13(20(22)23)15-7-4-8-17(11-15)19(21)18-10-9-14-5-2-3-6-16(14)12-18/h2-13H,1H3,(H,22,23)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MOINHRKKUXTDAL-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
304.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=CC=C1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
11  21  8
12  17  8
15  17  8
16  18  8
20  22  8
21  23  8
22  23  8
4  14  6
5  12  8
5  7  8
6  15  8
6  7  8
8  13  8
8  16  8
9  11  8
9  13  8
9  20  8

$$$$