Mrv1909 11151922412D          

 18 18  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8580   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  1  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  0  0  0  0
  8 10  1  1  0  0  0
 10 11  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  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03218

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
UQKBNLXZEGBQAF-JAJWTYFOSA-N

> <FORMULA>
C9H16N2O7

> <MOLECULAR_WEIGHT>
264.2325

> <EXACT_MASS>
264.095750876

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.925864489986402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.5655116396666666

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485000411372186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.332492439823897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980249905107754

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
55.26729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03218

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetyl-N'-beta-D-glucopyranosyl urea

$$$$