Mrv0541 02231217322D          

 22 22  0  0  0  0            999 V2000
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04241

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC(C)(C)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)

> <INCHI_KEY>
NHGDGJKONAZETF-UHFFFAOYSA-N

> <FORMULA>
C12H19N2O7P

> <MOLECULAR_WEIGHT>
334.2622

> <EXACT_MASS>
334.092987484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9788517123175307

> <JCHEM_AVERAGE_POLARIZABILITY>
30.724566213901994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.7781334459441895

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9568538618193925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.059705589516025

> <JCHEM_PKA_STRONGEST_BASIC>
9.656264404293228

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
76.70209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04241

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Pyridoxyl-2-Methylalanine-5-Phosphate

$$$$