Mrv1909 01072020502D          

 22 22  0  0  0  0            999 V2000
    2.0077    1.7395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    1.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5787    0.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1357    1.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5787    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    1.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5787   -0.7355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2931   -1.1480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2931   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
 16  1  1  6  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 14  3  1  1  0  0  0
 17  4  1  1  0  0  0
 18  5  1  6  0  0  0
  9 19  1  0  0  0  0
 10 20  2  0  0  0  0
 12 11  1  6  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04561

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@H](C[C@H](O)[C@H]1NC(C)=O)P(O)(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1

> <INCHI_KEY>
QITAGYVZDNZULE-HDBWYCHPSA-N

> <FORMULA>
C10H20NO9P

> <MOLECULAR_WEIGHT>
329.2409

> <EXACT_MASS>
329.087567755

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.21777600900181

> <JCHEM_AVERAGE_POLARIZABILITY>
29.209160606924613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-4.396252867666667

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.856349315145512

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.294547429973431

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3439872356426308

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
66.82050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-1-({4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoyloxy}methyl)-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04561

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-acetamido-2,4-didexoy-D-glycero-beta-D-galacto-octopyranosylphosphonic acid

$$$$