166517
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0010    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166517

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgJJzaCNRqCcUAl4BEKuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropoxyethyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid 2-propan-2-yloxyethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-propan-2-yloxyethyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
2-propan-2-yloxyethyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-propan-2-yloxyethyl 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid 2-isopropoxyethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4/c1-9(2)15-7-8-16-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KFBPVHFUHYKWIF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
224.104859

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OCCOC(=O)C1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OCCOC(=O)C1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
55.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.104859

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$
