70632725
  -OEChem-05122415452D

 42 43  0     0  0  0  0  0  0999 V2000
    7.1962   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    2.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280   -0.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70632725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADACgmAIyCMAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hexoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[hexoxy(oxo)methyl]-2-naphthalenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hexoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-hexoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-hexoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hexoxycarbonyl-2-naphthoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O4/c1-2-3-4-5-10-22-18(21)15-9-7-13-6-8-14(17(19)20)11-16(13)12-15/h6-9,11-12H,2-5,10H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZAGHYGBAJGYBRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
300.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
300.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)C=C1

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  12  8
11  14  8
11  18  8
12  16  8
12  19  8
13  14  8
13  17  8
16  17  8
18  20  8
19  21  8
20  21  8

$$$$