Mrv1909 12152018162D          

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   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1712   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4087   -1.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16242

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16242

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CC-11050

$$$$