233195
  -OEChem-05251308262D

 36 37  0     0  0  0  0  0  0999 V2000
    2.8660   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.7673    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 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
233195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAAAAAADACgmAIyCMAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCCIAAkgAAIiAeIyPCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-(1-naphthyl)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-naphthalenyl)butanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 4-naphthalen-1-ylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-naphthalen-1-ylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-naphthyl)butyric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O2/c1-2-18-16(17)12-6-10-14-9-5-8-13-7-3-4-11-15(13)14/h3-5,7-9,11H,2,6,10,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CLIGSMWJCIJRGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
242.13068

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.31292

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCCC1=CC=CC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCCC1=CC=CC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.13068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  15  8
11  12  8
13  16  8
15  16  8
4  6  8
4  9  8
6  10  8
6  8  8
8  11  8
8  13  8
9  12  8

$$$$