Mrv0541 11291315092D          

 38 41  0  0  0  0            999 V2000
    7.2598    0.4956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    1.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -1.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1145    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5435    0.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5435   -0.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2580   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -1.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    1.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 27 29  1  0  0  0  0
 32 33  1  1  0  0  0
 30 34  1  1  0  0  0
 28 35  1  6  0  0  0
 31 36  1  6  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00981

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)/t15?,17-,18-,19+,20-,23?/m0/s1

> <INCHI_KEY>
QGESYIGEZXWVIN-AZNQAGSMSA-N

> <FORMULA>
C24H27N3O10S

> <MOLECULAR_WEIGHT>
549.55

> <EXACT_MASS>
549.141714789

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2414637141174805

> <JCHEM_AVERAGE_POLARIZABILITY>
54.6359959102357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-({6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.8424999658178763

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.660385087247688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968826563430856

> <JCHEM_PKA_STRONGEST_BASIC>
5.622954285551318

> <JCHEM_POLAR_SURFACE_AREA>
187.98

> <JCHEM_REFRACTIVITY>
131.78260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00981

> <NAME>
para-O-Glucuronide rosiglitazone

$$$$