1054
  -OEChem-04260609302D

 23 23  0     0  0  0  0  0  0999 V2000
    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
    2.5369   -0.0600    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    0.9400    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
    2.5369   -2.0600    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
    3.4030   -0.5600    0.0000 C   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
    5.1350   -1.5600    0.0000 C   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
    2.0000   -0.3700    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
    4.0569    1.5226    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
    6.3996    0.4149    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   -2.3700    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
    5.6719   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1054

> <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-pyridin-3-ol

> <PUBCHEM_IUPAC_NAME>
4,5-bis(hydroxymethyl)-2-methyl-pyridin-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_NIST_INCHI>
InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
-0.184

> <PUBCHEM_CACTVS_EXACT_MASS>
169.074

> <PUBCHEM_OPENEYE_MF>
C8H11NO3

> <PUBCHEM_OPENEYE_MW>
169.178

> <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>
73.58

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
169.074

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
149073

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000065236

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine
2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine
2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin [German]
2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine
2-Picoline-4,5-dimethanol, 3-hydroxy-
3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-
3-Hydroxy-4,5-dimethylol-alpha-picoline
5-Hydroxy-6-methyl-3,4-pyridinedimethanol
58-56-0
65-23-6
Adermine
EINECS 200-603-0
Gravidox
Hydoxin
PYRIDOXINE
Piridossina [DCIT]
Piridoxina [INN-Spanish]
Pyridoxin
Pyridoxinum [INN-Latin]
Pyridoxol
Pyridoxolum

> <PUBCHEM_GENERIC_REGISTRY_NAME>
58-56-0
65-23-6

> <PUBCHEM_XREF_EXT_ID>
000065236

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000065236

> <PUBCHEM_CID_ASSOCIATIONS>
1054  1

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
4  12  8
4  8  8
8  9  8
9  10  8

$$$$