Mrv1909 01122019412D          

 25 26  0  0  0  0            999 V2000
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0716   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 12  4  1  1  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
 14  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04295

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N([H])C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1

> <INCHI_KEY>
JSBCZGSPFATCOV-BZNQNGANSA-N

> <FORMULA>
C14H18N2O7

> <MOLECULAR_WEIGHT>
326.3019

> <EXACT_MASS>
326.11140094

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00043182734949997364

> <JCHEM_AVERAGE_POLARIZABILITY>
31.674497423476456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.7113372013333334

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49757217247722

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.368605031861062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980249905109826

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
75.93780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04295

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Benzoylcarbamoyl)-beta-D-glucopyranosylamine

> <SYNONYMS>
N-benzoyl-N'-beta-D-glucopyranosyl urea

$$$$