Mrv1718003271813562D          

 21 22  0  0  0  0            999 V2000
    0.4415    0.3254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8540    1.0399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4415    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    1.0399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0915    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9165    0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.3890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0915   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -0.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    0.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    1.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  6  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03835

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1

> <INCHI_KEY>
MAHIOGAAEAWGLR-UTAYWCBXSA-N

> <FORMULA>
C10H15N3O8

> <MOLECULAR_WEIGHT>
305.2414

> <EXACT_MASS>
305.085914471

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.74741393121194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.9149465803333334

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.214825699491598

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166582755750046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878490748287

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
61.8319

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03835

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide

$$$$