187353
  -OEChem-05112414462D

 42 42  0     1  0  0  0  0  0999 V2000
    6.0010   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
187353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(carboxymethyl)hexoxy-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(2-hydroxy-2-oxoethyl)hexoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CCNOZWPVQWCJFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
308.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
308.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.12598835

> <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  19  8
18  20  8
19  21  8
20  21  8
7  8  3

$$$$