6451245
 OpenBabel05082101102D

 34 33  0  0  0  0  0  0  0  0999 V2000
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    8.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    8.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    7.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    6.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    6.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    9.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    9.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6451245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSwmAMyCIAAAgCAAiBCAAACAAAgAAAIiAAACIgJNiKAERCAcAAlwAEJmAeAwKAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
glycerol;o-tolylmethanediol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2-methylphenyl)methanediol;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methylphenyl)methanediol;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_NAME>
(2-methylphenyl)methanediol;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methylphenyl)methanediol;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycerol;o-tolylmethanediol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O2.C3H8O3/c1-6-4-2-3-5-7(6)8(9)10;4-1-3(6)2-5/h2-5,8-10H,1H3;3-6H,1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
WNARAGIYGCZQQM-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
230.115424

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(O)O.C(C(CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(O)O.C(C(CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.115424

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
15  16  8
6  10  8
6  7  8
7  11  8

$$$$
