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>
149100

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000066728

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Hydroxy-5-hydroxymethyl-2-methyl-4-pyridincarbaldehyd
4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (9CI)
5-21-13-00044 (Beilstein Handbook Reference)
66-72-8
BRN 0383768
EINECS 200-630-8
PYRIDOXAL
Pyridoxaldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
66-72-8

> <PUBCHEM_XREF_EXT_ID>
000066728

> <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=000066728

> <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

$$$$