Mrv1909 12161923222D          

 19 20  0  0  0  0            999 V2000
   -0.1435    0.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -0.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    0.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -0.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9685   -0.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3810    0.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9685    0.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7539    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02447

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N(O)C(=O)[C@]11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1

> <INCHI_KEY>
IHDZZZHACPJCFJ-WWHASAIZSA-N

> <FORMULA>
C8H12N2O8

> <MOLECULAR_WEIGHT>
264.1895

> <EXACT_MASS>
264.05936537

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3264804677435176

> <JCHEM_AVERAGE_POLARIZABILITY>
21.987247214948695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.328678939

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.024397389008685

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3145187403454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878750521107

> <JCHEM_POLAR_SURFACE_AREA>
159.79000000000002

> <JCHEM_REFRACTIVITY>
50.7306

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02447

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione

$$$$