669
  Mrv1909 06251922362D          

 31 33  0  0  0  0            999 V2000
    6.5961    0.3301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    1.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.7426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -2.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -2.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8298   -1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -1.3955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2777   -1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7841   -2.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0812   -0.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -2.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -3.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -3.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -4.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 15 16  2  0  0  0  0
 11 19  1  0  0  0  0
 18 11  2  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  6  0  0  0
 20 22  1  0  0  0  0
 23 26  1  6  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  1  0  0  0
 25 23  1  0  0  0  0
 21 25  1  0  0  0  0
 25 28  1  1  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02584

> <DATABASE_NAME>
drugbank

> <SMILES>
CNS(=O)(=O)CC1=CC2=C(NC=C2CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O10S/c1-19-31(27,28)7-8-2-3-11-10(4-8)9(6-20-11)5-12(21)29-18-15(24)13(22)14(23)16(30-18)17(25)26/h2-4,6,13-16,18-20,22-24H,5,7H2,1H3,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1

> <INCHI_KEY>
LITWLFMIHOIPGH-PDHYLSHYSA-N

> <FORMULA>
C18H22N2O10S

> <MOLECULAR_WEIGHT>
458.44

> <EXACT_MASS>
458.09951609

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.97207981924339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetyl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.6461943883333339

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.191371656477301

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3768094066802674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898699567793

> <JCHEM_POLAR_SURFACE_AREA>
195.48

> <JCHEM_REFRACTIVITY>
102.39269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02584

> <NAME>
Sumatriptan Metabolite Ester Glucuronide of GR49336

$$$$