Mrv0541 02241211252D          

 18 19  0  0  0  0            999 V2000
    2.0431    0.6006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    1.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024302

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO7/c12-3-4-7(14)8(15)9(16)10(17-4)18-6-2-1-5(13)11-6/h1-2,4,6-10,12,14-16H,3H2,(H,11,13)

> <INCHI_KEY>
CAXBOXWWAIDBMS-UHFFFAOYSA-N

> <FORMULA>
C10H15NO7

> <MOLECULAR_WEIGHT>
261.2286

> <EXACT_MASS>
261.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.089198776385366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.560937936

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.163831513268551

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.207447874029572

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19643210092865349

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
56.64039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,5-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydromaleimide beta-D-glucoside

> <CAS>
26696-59-3

$$$$