Mrv1909 01132014032D          

 22 22  0  0  0  0            999 V2000
    0.1914   -0.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    1.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.0726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230    0.3399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.8977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230   -1.3102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1914   -0.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9060   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
 12  9  1  6  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04013

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([H])C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1

> <INCHI_KEY>
ZQTAMPRAONLFQI-FMTWGGRWSA-N

> <FORMULA>
C9H16N2O8

> <MOLECULAR_WEIGHT>
280.2319

> <EXACT_MASS>
280.090665498

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8561662156994973e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.80666632482086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-3.3915571756666667

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485677350886883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.951047358724086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878065530314

> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002

> <JCHEM_REFRACTIVITY>
56.8129

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04013

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide

$$$$