8285
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8285

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
51.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-bis(hydroxymethyl)propane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylolpropane-1,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
WXZMFSXDPGVJKK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
136.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CO)(CO)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CO)(CO)CO)O

>  <PUBCHEM_CACTVS_TPSA>
80.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
