347
  Mrv0541 02231214372D          

 10 10  0  0  0  0            999 V2000
    2.6897    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.4598    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  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
M  END
> <DATABASE_ID>
DB00347

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)OC(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3

> <INCHI_KEY>
IRYJRGCIQBGHIV-UHFFFAOYSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.1406

> <EXACT_MASS>
143.058243159

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.588461525029217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.5041463303333331

> <ALOGPS_LOGS>
0.17

> <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>
33.200199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00347

> <SECONDARY_ACCESSION_NUMBERS>
APRD00315

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimethadione

> <SYNONYMS>
Trimetadiona; Trimethadion; Triméthadione; Trimethadione; Trimethadionum; Trimethinum; Troxidone

> <PRODUCTS>
Tridione

> <INTERNATIONAL_BRANDS>
Minoale

$$$$