Mrv0541 05041405522D          

 23 23  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
  7 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03327

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1

> <INCHI_KEY>
WHDCJKAOZPBUAY-SSDOTTSWSA-N

> <FORMULA>
C10H18N2O8P2

> <MOLECULAR_WEIGHT>
356.206

> <EXACT_MASS>
356.053838586

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1448922919654456

> <JCHEM_AVERAGE_POLARIZABILITY>
30.387018319242927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-5.218286689293825

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7449943873640816

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6071940791829511

> <JCHEM_PKA_STRONGEST_BASIC>
8.991111089926541

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
76.73589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03327

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid

$$$$