70413802
  -OEChem-04252422252D

 43 44  0     0  0  0  0  0  0999 V2000
    6.3301    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  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 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70413802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pentoxycarbonyl-5-phenyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[oxo(pentoxy)methyl]-5-phenylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-pentoxycarbonyl-5-phenylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-pentoxycarbonyl-5-phenylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentoxycarbonyl-5-phenyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amoxycarbonyl-5-phenyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O4/c1-2-3-7-12-23-19(22)16-11-10-15(13-17(16)18(20)21)14-8-5-4-6-9-14/h4-6,8-11,13H,2-3,7,12H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
OUSLXLLCDVQTRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
312.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)C1=C(C=C(C=C1)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)C1=C(C=C(C=C1)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  13  8
11  17  8
12  13  8
14  18  8
14  19  8
16  17  8
18  21  8
19  22  8
21  23  8
22  23  8
9  12  8
9  16  8

$$$$