Mrv0541 05031423492D          

 20 19  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  8  1  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
 15  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
  3 17  1  1  0  0  0
  4 18  1  6  0  0  0
  5 19  1  1  0  0  0
  6 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02445

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
LBNVXZROMBUNNQ-SLPGGIOYSA-N

> <FORMULA>
C6H16NO8P

> <MOLECULAR_WEIGHT>
261.1669

> <EXACT_MASS>
261.061353005

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8832655680088787

> <JCHEM_AVERAGE_POLARIZABILITY>
22.325677521681968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.972632633479001

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.514323215006544

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4920500730776385

> <JCHEM_PKA_STRONGEST_BASIC>
8.60870270139968

> <JCHEM_POLAR_SURFACE_AREA>
173.7

> <JCHEM_REFRACTIVITY>
50.934

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02445

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00457

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-2-Amino Glucitol-6-Phosphate

$$$$