617
  Mrv0541 02231214492D          

 11 11  0  0  1  0            999 V2000
    2.6897    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00617

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C)OC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3

> <INCHI_KEY>
VQASKUSHBVDKGU-UHFFFAOYSA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.1671

> <EXACT_MASS>
157.073893223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.386610378286832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0266687253333333

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
37.7242

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00617

> <SECONDARY_ACCESSION_NUMBERS>
APRD00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Paramethadione

> <SYNONYMS>
Parametadiona; Parametadione; Paramethadione; Paramethadionum

> <INTERNATIONAL_BRANDS>
Paradione

$$$$