Mrv1909 11151922072D          

 17 18  0  0  0  0            999 V2000
   -0.2690    0.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1434    1.0400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2690    1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.0400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3809    1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.3255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2059    0.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -0.3889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3809   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.5718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    0.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.8179    0.0000 O   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
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02964

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1

> <INCHI_KEY>
OEWLGQKSTDZKFN-WWHASAIZSA-N

> <FORMULA>
C8H12N2O6S

> <MOLECULAR_WEIGHT>
264.256

> <EXACT_MASS>
264.041606816

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.295591600905624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.4356276273333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.351761708036282

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.212404013927967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9808774238600906

> <JCHEM_POLAR_SURFACE_AREA>
131.28

> <JCHEM_REFRACTIVITY>
56.95689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02964

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8,9,10-Trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1,3-diaza-spiro[4.5]decan-4-one

$$$$