70972700
  -OEChem-04192421462D

 43 43  0     1  0  0  0  0  0999 V2000
    6.3301   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  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
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 37  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>
70972700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCwmAMyCIAABgCIAiDSCAACAAAkAAAIiAEACMgYNjKANRiCcQAlwAEIuYfKyKCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[hydroxy(methoxy)methyl]-2-methyl-butyl] 2-(dihydroxymethyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(dihydroxymethyl)benzoic acid [2-[hydroxy(methoxy)methyl]-2-methylbutyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[hydroxy(methoxy)methyl]-2-methylbutyl] 2-(dihydroxymethyl)benzoate

> <PUBCHEM_IUPAC_NAME>
[2-[hydroxy(methoxy)methyl]-2-methylbutyl] 2-(dihydroxymethyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[methoxy(oxidanyl)methyl]-2-methyl-butyl] 2-[bis(oxidanyl)methyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dihydroxymethyl)benzoic acid [2-[hydroxy(methoxy)methyl]-2-methyl-butyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O6/c1-4-15(2,14(19)20-3)9-21-13(18)11-8-6-5-7-10(11)12(16)17/h5-8,12,14,16-17,19H,4,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KRIZEZLHAQVOHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
298.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
298.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(COC(=O)C1=CC=CC=C1C(O)O)C(O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(COC(=O)C1=CC=CC=C1C(O)O)C(O)OC

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  19  8
17  20  8
19  21  8
20  21  8
9  3  3
7  11  3

$$$$