75330
  -OEChem-05052413382D

 52 52  0     0  0  0  0  0  0999 V2000
    7.1962    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  2 52  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  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 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  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 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 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 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-dodecoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-dodecoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-dodecoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-dodecoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-dodecoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-lauryloxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ALQLYJHDBAKLBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.1

> <PUBCHEM_EXACT_MASS>
306.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.21949481

> <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

$$$$