169241
  -OEChem-05052415172D

 48 48  0     0  0  0  0  0  0999 V2000
    6.0010   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 48  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  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(8-methylnonoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[8-methylnonoxy(oxo)methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(8-methylnonoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(8-methylnonoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(8-methylnonoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(8-methylnonoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZICLWBMRDQUIDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.1

> <PUBCHEM_EXACT_MASS>
306.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.18310931

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$