Mrv0541 05041405002D          

 25 24  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
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  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
    1.3480   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    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
   -0.7954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.4125    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
   -0.0809   -0.3020    0.0000 P   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  6  0  0  0
  6 24  1  1  0  0  0
  7 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02992

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1

> <INCHI_KEY>
YAEYOLVKVWEHNB-DBRKOABJSA-N

> <FORMULA>
C7H19NO11P2

> <MOLECULAR_WEIGHT>
355.1734

> <EXACT_MASS>
355.043333479

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4381285592745514

> <JCHEM_AVERAGE_POLARIZABILITY>
28.778422537566417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-6.088716999854408

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4956445407798418

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5793211072733478

> <JCHEM_PKA_STRONGEST_BASIC>
8.634621879777736

> <JCHEM_POLAR_SURFACE_AREA>
217.23999999999995

> <JCHEM_REFRACTIVITY>
66.2853

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02992

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol

$$$$