3055168
  -OEChem-10051722053D

 47 50  0     1  0  0  0  0  0999 V2000
    5.9843    1.4765    0.5865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.0079    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4233    0.2954    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880   -1.6027   -1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.2228    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -0.8397    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.9173   -1.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    0.2712   -0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -1.0563    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -0.0356   -0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8951   -0.1721   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -0.1506   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -0.7747    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152    0.9207   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.5963   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911   -0.5636   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -0.4226    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0429    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -1.3299   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.2511    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -2.0544    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437    1.8279   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.3054    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.0673   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690    0.4904    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    1.5963   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285    1.3915    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198   -0.8495    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -1.1323    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -2.0628   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290    0.2362   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -1.6901   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.2452   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -1.2957    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.4725    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -1.9667   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.9583    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -2.2210    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -2.8855    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594    2.6900   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    0.9404    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -1.5323   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570    0.0500   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220    2.2924   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4528   -1.7801    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6704   -0.8479    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0200   -0.7951    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
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  6 21  1  0  0  0  0
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  8 16  1  0  0  0  0
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  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 22 40  1  0  0  0  0
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 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMSXOLDPMGMWTH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C2N=C(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)N(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)

> <INCHI_KEY>
XMSXOLDPMGMWTH-UHFFFAOYSA-N

> <FORMULA>
C20H19N3O4S

> <MOLECULAR_WEIGHT>
397.45

> <EXACT_MASS>
397.109627278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96191917066925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[(6-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.8138845494840754

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.668672525271457

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.621993441271872

> <JCHEM_PKA_STRONGEST_BASIC>
4.896247459648538

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
105.32570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivoglitazone

> <JCHEM_VEBER_RULE>
0

$$$$