Mrv0541 02231216362D          

 21 20  0  0  1  0            999 V2000
    9.0454   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1888   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02992

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H](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>
InChIKey=YAEYOLVKVWEHNB-JWXFUTCRSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
28.422554275358287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
355.043333479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H19NO11P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-6.088667846136007

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
355.1734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4956421678035006

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5793238417825295

> <JCHEM_PKA_STRONGEST_BASIC>
6.765462657903969

> <JCHEM_POLAR_SURFACE_AREA>
217.23999999999995

> <JCHEM_REFRACTIVITY>
66.28529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-[(phosphonomethyl)amino]hexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02992

> <DRUG_GROUPS>
experimental

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

$$$$