Mrv0541 02231219552D          

 12 12  0  0  0  0            999 V2000
   23.1990  -13.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4873  -13.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726  -11.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493  -11.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8126  -13.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2865  -11.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9865  -11.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4616  -11.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0513  -12.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2271  -12.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8117  -11.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2239  -11.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  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
  6  8  1  0  0  0  0
  7 11  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
M  END
> <DATABASE_ID>
BMDB0004290

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
GNKXHPULSPWUAK-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.162

> <EXACT_MASS>
167.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.288363560559585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.47146918633333307

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.671856362300794

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.024199046676518

> <JCHEM_PKA_STRONGEST_BASIC>
4.779660957525114

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
43.873400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopyridoxal

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004290

> <GENERIC_NAME>
Isopyridoxal

> <SYNONYMS>
5-hydroxy-4-(hydroxymethyl)-6-methyl-3-Pyridinecarboxaldehyde; 5-hydroxy-4-(hydroxymethyl)-6-methyl-Nicotinaldehyde; 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde

$$$$