2750
  -OEChem-10051722053D

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   -5.0088   -0.8622   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1792   -1.7632    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.4023   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -0.7920   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.8716   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.2805    0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1874   -1.8374    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    0.3279   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.7626    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    1.5747    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    2.5312    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)

> <INCHI_KEY>
YZFWTZACSRHJQD-UHFFFAOYSA-N

> <FORMULA>
C18H23NO3S

> <MOLECULAR_WEIGHT>
333.45

> <EXACT_MASS>
333.139864779

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35825690641037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.281939212999999

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.671911674467246

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613586421327052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842983524126304

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
91.25879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciglitazone

> <JCHEM_VEBER_RULE>
0

$$$$