71359903
  -OEChem-04162401152D

 40 41  0     1  0  0  0  0  0999 V2000
    3.7320    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 40  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71359903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYeIyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-(4-ethylphenyl)ethoxy-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O4/c1-3-13-4-6-14(7-5-13)12(2)22-18(21)16-10-8-15(9-11-16)17(19)20/h4-12H,3H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
FPODIHDTQFYWLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
298.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
298.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C(C)OC(=O)C2=CC=C(C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C(C)OC(=O)C2=CC=C(C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  20  8
18  21  8
19  20  8
19  21  8
5  13  3
6  8  8
6  9  8
7  11  8
7  12  8
8  11  8
9  12  8

$$$$