5576
  -OEChem-10051719133D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.1474    1.3792    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.0562    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.4912    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -0.5320   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    0.3423   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -0.9221    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.4549   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    0.4544    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.8253    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -1.4370   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    0.3760   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.3322   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.4288   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    1.4286    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.3322    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.3744    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -1.1831   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.4755   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.2920    0.9178 H   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
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$