16582
 OpenBabel05082101102D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  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 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16582

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
188

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAAAAAADQSgmAIyBsAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAeAwLAOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutoxynaphthalene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylpropoxy)naphthalene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylpropoxy)naphthalene

>  <PUBCHEM_IUPAC_NAME>
2-(2-methylpropoxy)naphthalene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylpropoxy)naphthalene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutoxynaphthalene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XOHIHZHSDMWWMS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.8

>  <PUBCHEM_EXACT_MASS>
200.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=CC2=CC=CC=C2C=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC1=CC2=CC=CC=C2C=C1

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  11  8
12  14  8
13  15  8
14  15  8
6  10  8
6  9  8
7  12  8
7  8  8
7  9  8
8  11  8
8  13  8

$$$$
