Mrv0541 02231217542D          

 26 26  0  0  1  0            999 V2000
   -0.4599   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    2.3779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    2.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    2.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -0.5945    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
    3.6587   -0.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4606   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.7834    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
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04765

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@@](C)(CCC(O)=O)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1

> <INCHI_KEY>
CNIVMJHNGQZEAY-AWEZNQCLSA-N

> <FORMULA>
C14H21N2O9P

> <MOLECULAR_WEIGHT>
392.2983

> <EXACT_MASS>
392.098466792

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9736954006508087

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46434000302316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-4.286036986796542

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9182139223954244

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.00419481101941

> <JCHEM_PKA_STRONGEST_BASIC>
9.916439945732675

> <JCHEM_POLAR_SURFACE_AREA>
186.51

> <JCHEM_REFRACTIVITY>
87.49249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE

$$$$