110395
  -OEChem-05122404572D

 54 54  0     0  0  0  0  0  0999 V2000
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  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 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  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
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(10-methylundecoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[10-methylundecoxy(oxo)methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(10-methylundecoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(10-methylundecoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(10-methylundecoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(10-methylundecoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-16(2)12-8-6-4-3-5-7-11-15-24-20(23)18-14-10-9-13-17(18)19(21)22/h9-10,13-14,16H,3-8,11-12,15H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WMPOQIAJNPLCFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.2

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$