Mrv0541 02231216122D          

 16 15  0  0  1  0            999 V2000
    3.7125   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02445

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H](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+/m1/s1

> <INCHI_KEY>
InChIKey=LBNVXZROMBUNNQ-ZXXMMSQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.0609480438815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
261.061353005

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16NO8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.972632633479001

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
261.1669

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
[(2R,3R,4S,5R)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02445

> <DRUG_GROUPS>
experimental

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

$$$$