187354
  -OEChem-04262416002D

 43 43  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
    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
    6.8671    2.0950    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
    6.0010    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
    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
    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
    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
    7.9451    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.7027    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 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
187354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgINjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O5/c1-2-3-6-12(9-10-17)11-21-16(20)14-8-5-4-7-13(14)15(18)19/h4-5,7-8,12,17H,2-3,6,9-11H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IQAMQMMPNPVMFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
294.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
294.34

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
6  7  3

$$$$