1050
  -OEChem-02210611482D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5369   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    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
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcsAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgAAIAADhDAwAhi4GngASCJJ3HAOogIIExCBgNSA9IdgANgrYTJOV0nZmSHGE2dgR4ANQ/gcAAIAOAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxaldehyde

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-methyl-5-methylol-isonicotinaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
0.136

> <PUBCHEM_OPENEYE_MF>
C8H9NO3

> <PUBCHEM_OPENEYE_MW>
167.162

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

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

> <PUBCHEM_CACTVS_TPSA>
70.42

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
3549

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00250

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.65
Is a reactant or product of enzyme EC 1.1.1.107
Is a reactant or product of enzyme EC 1.1.3.12
Is a reactant or product of enzyme EC 1.2.3.1
Is a reactant or product of enzyme EC 1.2.3.8
Is a reactant or product of enzyme EC 1.4.3.5
Is a reactant or product of enzyme EC 2.6.1.30
Is a reactant or product of enzyme EC 2.6.1.31
Is a reactant or product of enzyme EC 2.6.1.54
Is a reactant or product of enzyme EC 2.7.1.35
Is a reactant or product of enzyme EC 3.1.3.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
66-72-8
C00250
Pyridoxal

> <PUBCHEM_GENERIC_REGISTRY_NAME>
66-72-8

> <PUBCHEM_XREF_EXT_ID>
C00250

> <PUBCHEM_GENBANK_PROTEIN_ID>
6137743
6137744
6730422
11513353
11513355
11513357
11513359
15825993
28948482
28948483
28948484
28948485
40889995
40889996
40889997
40889998
48425318
48425319
48425320
48425321
48425322
48425323
48425324
48425325
48425326
48425327
48425328
51247358
51247626
51247627
51247948
58177244
58177245
71042031
71042032
71042033

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00250

> <PUBCHEM_CID_ASSOCIATIONS>
1050  1

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
5  8  8
5  9  8
6  7  8
7  8  8

$$$$