71347477
  -OEChem-04172422052D

 35 36  0     1  0  0  0  0  0999 V2000
    5.2321   -0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8661   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -0.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71347477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-tert-butyl-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-tert-butyl-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>tert</I>-butyl-2<I>H</I>-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-tert-butyl-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-tert-butyl-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tert-butyl-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O2/c1-14(2,3)15(13(16)17)10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
KFWHOLJQOOYXQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
230.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1(CC=CC2=CC=CC=C21)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1(CC=CC2=CC=CC=C21)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
14  16  8
15  17  8
16  17  8
3  10  3
6  11  8
6  14  8

$$$$