1054
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1054

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAzhngYuhpIIEgCgAxRnRASCgCAxYCAA2CA9TJgKN2LSkZOEcAhnwBHY2AfwUAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

>  <PUBCHEM_IUPAC_NAME>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4,5-dimethylol-pyridin-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.8

>  <PUBCHEM_EXACT_MASS>
169.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)CO)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)CO)CO

>  <PUBCHEM_CACTVS_TPSA>
73.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
4  11  8
4  8  8
5  6  8
5  7  8
6  11  8
7  8  8

$$$$
