Mrv1718010271711072D          

 37 40  0  0  0  0            999 V2000
    7.2072   14.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   14.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    8.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    8.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    9.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   14.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057   11.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341   10.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326    7.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    9.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   13.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    6.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   15.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   15.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   14.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   14.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   13.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   13.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533   13.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487   13.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926   12.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    6.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   16.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   15.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   14.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    8.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   13.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   14.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   10.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   13.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   13.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.0938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 24  7  2  0  0  0  0
 24 19  1  0  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 32 21  1  0  0  0  0
 33 23  2  0  0  0  0
 34  9  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
 36 18  1  0  0  0  0
 36 22  1  0  0  0  0
 37 14  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01111

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C(OC2=C(NCCOC3=CC=C(CC4SC(=O)N=C4O)C=C3)N=CC=C2)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O10S/c27-15-16(28)18(21(31)32)36-22(17(15)29)35-13-2-1-7-24-19(13)25-8-9-34-12-5-3-11(4-6-12)10-14-20(30)26-23(33)37-14/h1-7,14-18,22,27-29H,8-10H2,(H,24,25)(H,31,32)(H,26,30,33)

> <INCHI_KEY>
NLGMKXBTZZJJFK-UHFFFAOYSA-N

> <FORMULA>
C23H25N3O10S

> <MOLECULAR_WEIGHT>
535.524

> <EXACT_MASS>
535.126064725

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.63934825441852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({2-[(2-{4-[(4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)methyl]phenoxy}ethyl)amino]pyridin-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.2921646455582496

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2586084195583265

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.08967701238808

> <JCHEM_PKA_STRONGEST_BASIC>
6.2413919057953375

> <JCHEM_POLAR_SURFACE_AREA>
200.25999999999996

> <JCHEM_REFRACTIVITY>
127.86949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({2-[(2-{4-[(4-hydroxy-2-oxo-5H-1,3-thiazol-5-yl)methyl]phenoxy}ethyl)amino]pyridin-3-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01111

> <NAME>
N-Desmethyl glucuronide rosiglitazone

$$$$