660
  Mrv0541 02231214522D          

 16 17  0  0  1  0            999 V2000
    4.4610    1.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00660

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)

> <INCHI_KEY>
IMWZZHHPURKASS-UHFFFAOYSA-N

> <FORMULA>
C12H15NO3

> <MOLECULAR_WEIGHT>
221.2524

> <EXACT_MASS>
221.105193351

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.179434446682564e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.739774249903082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.371813386

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.143908605518101

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853175271283958

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
59.322

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00660

> <SECONDARY_ACCESSION_NUMBERS>
APRD00514

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metaxalone

> <SYNONYMS>
Metassalone; Metaxalon; Metaxalona; Metaxalone; Metaxalonum

> <PRODUCTS>
Lorvatus PharmaPak; Metaxall; Metaxalone; Skelaxin

$$$$