10322579
  -OEChem-12152013163D

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    0.9840   -5.2206   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    1.5902   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6091    0.9194    2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    4.4424   -2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8572   -0.8903    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(OC)C=CC(=C1)[C@@H](CS(C)(=O)=O)N1CC2=CC=CC(NC(=O)C3CC3)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1

> <INCHI_KEY>
QDZOBXFRIVOQBR-LJQANCHMSA-N

> <FORMULA>
C24H28N2O6S

> <MOLECULAR_WEIGHT>
472.56

> <EXACT_MASS>
472.166807804

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5087801345256094e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
49.52069060816997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-3-oxo-2,3-dihydro-1H-isoindol-4-yl}cyclopropanecarboxamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.1953702746666663

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.142578260947003

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.844608421683146

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9271700940053387

> <JCHEM_POLAR_SURFACE_AREA>
102.00999999999999

> <JCHEM_REFRACTIVITY>
125.77179999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$