70357003
  -OEChem-04192419172D

 39 40  0     0  0  0  0  0  0999 V2000
    4.2690    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70357003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADACgmAIyCMAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-pentoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[oxo(pentoxy)methyl]-2-naphthalenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-pentoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-pentoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pentoxycarbonylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amoxycarbonyl-2-naphthoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O4/c1-2-3-6-11-21-17(20)15-13-8-5-4-7-12(13)9-10-14(15)16(18)19/h4-5,7-10H,2-3,6,11H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LQVKJWLJBGGEKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
286.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
11  15  8
11  18  8
12  17  8
15  17  8
16  19  8
18  20  8
19  20  8
9  10  8
9  11  8
9  16  8

$$$$