Mrv0541 02231219082D          

 12 12  0  0  0  0            999 V2000
   -0.1168    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    0.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11673

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(O)C(CN)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

> <INCHI_KEY>
NHZMQXZHNVQTQA-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.1931

> <EXACT_MASS>
168.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8640916463354746

> <JCHEM_AVERAGE_POLARIZABILITY>
17.524325285309423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.6069905405485954

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.852554104741388

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.809408884689676

> <JCHEM_PKA_STRONGEST_BASIC>
9.612992220108088

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
45.76279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11673

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pyridoxamine

> <SALTS>
Pyridoxamine hydrochloride; Pyridoxamine phosphate

$$$$