10599
  -OEChem-04262422102D

 43 44  0     1  0  0  0  0  0999 V2000
    2.5369    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -0.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    0.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033    0.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731    1.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADwSAmAIyDsAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqAcCAkwBEIqAeIyPCP4AADAAAQAADAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(6-methoxy-2-naphthalenyl)-2,2-dimethylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(6-methoxy-2-naphthyl)-2,2-dimethyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KHLJKRBMZVNZOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
286.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
286.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
13  16  8
14  15  8
14  17  8
15  16  8
15  18  8
17  20  8
18  19  8
19  20  8
4  6  3
7  11  8
7  13  8

$$$$