204109
  -OEChem-10051722053D

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   -7.1426   -1.6203   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238    2.9433    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4382    0.6492   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -0.9776    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -0.1769   -0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9840   -1.0428    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -0.1112    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -0.0645    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -1.1653   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -2.0793   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856   -0.4906   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -2.1415   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -1.2119   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    0.8650    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.2333    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    0.8031    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8050    1.8521   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.7393    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    0.6059   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -0.1465    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    1.2361   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999   -0.2689    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605    1.1137   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468    0.3614   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -2.0058    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5348    0.7363    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.8462   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.9603   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -2.0159   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    1.6829    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513    0.5942   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    1.5939    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.7120    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.7251    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    1.8232   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -0.8546    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085    1.6037   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850    0.2660   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09199

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(COC2=CC=C3C=C(CC4SC(=O)NC4=O)C=CC3=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)

> <INCHI_KEY>
PKWDZWYVIHVNKS-UHFFFAOYSA-N

> <FORMULA>
C21H16FNO3S

> <MOLECULAR_WEIGHT>
381.42

> <EXACT_MASS>
381.083492716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92619438299258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.646306905

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.572426280527928

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613586391133686

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8669463286778285

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
102.39489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
netoglitazone

> <JCHEM_VEBER_RULE>
0

$$$$