Mrv0541 11291315072D          

 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
    1.4576   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -3.2214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4574   -3.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1719   -3.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1720   -2.3965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0285   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -3.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -4.4588    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
 22 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
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 33  1  1  0  0  0
 31 34  1  1  0  0  0
 32 35  1  6  0  0  0
 30 36  1  6  0  0  0
 33 37  1  0  0  0  0
 33 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00968

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
YDRMOALONMVDNG-TUCRDTSBSA-N

> <FORMULA>
C24H27N3O10S

> <MOLECULAR_WEIGHT>
549.55

> <EXACT_MASS>
549.141714789

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6230830359353885

> <JCHEM_AVERAGE_POLARIZABILITY>
53.245629798277676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-({2-[(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>
0.55

> <JCHEM_LOGP>
-0.9064891996947663

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.726050309447217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.200121364592255

> <JCHEM_PKA_STRONGEST_BASIC>
5.971967370783253

> <JCHEM_POLAR_SURFACE_AREA>
187.98

> <JCHEM_REFRACTIVITY>
131.78260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00968

> <NAME>
ortho-O-Glucuronide rosiglitazone

$$$$