Mrv0541 02231217212D          

 19 19  0  0  1  0            999 V2000
    3.4000    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
  6 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04013

> <DATABASE_NAME>
drugbank

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

> <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+/m0/s1

> <INCHI_KEY>
InChIKey=ZQTAMPRAONLFQI-HYMLEYLXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.819679891618144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
280.090665498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.3915571756666667

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MASS>
280.2319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485677350886885

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.951047358724084

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide

$$$$