519187
  -OEChem-04232418202D

 49 49  0     0  0  0  0  0  0999 V2000
    7.1962    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  2 49  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 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
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-undecoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-undecoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-undecoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-undecoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-undecoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-undecoxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
NEJZHJHZOUISSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.6

> <PUBCHEM_EXACT_MASS>
292.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.20384475

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$