423
  Mrv0541 02231214402D          

 17 17  0  0  1  0            999 V2000
    3.7935   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00423

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methocarbamol

> <BRANDS>
AHR 85; Avetil; Delaxin; Etroflex; Forbaxin; Glycerylguaiacolate carbamate; Glycerylguajacol-Carbamat; Guaiacol glyceryl ether carbamate; Guaiphenesin carbamate; Guaiphenesine carbamate; Lumirelax; Methocal; Metocarbamol; Metocarbamolo; Metofenia; Metofenina; Miolaxene; Miorilas; Miowas; Myolaxene; Neuraxin; Parabaxin; Perilax; Reflexyn; Relestrid; Robamol; Robaxan; Robaxin; Robaxine; Robaxon; Robinax; Romethocarb; Surquetil; Traumacut; Tresortil

> <CHEMICAL_FORMULA>
C11H15NO5

> <MOLECULAR_WEIGHT>
241.2405

> <EXACT_MASS>
241.095022595

> <IUPAC_NAME>
2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)

> <INCHI_KEY>
InChIKey=GNXFOGHNGIVQEH-UHFFFAOYSA-N

> <SMILES>
COC1=CC=CC=C1OCC(O)COC(N)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
14.81

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.45

> <ALOGPS_LOGS>
-1.8

> <JCHEM_POLARIZABILITY>
24.28

> <JCHEM_POLAR_SURFACE_AREA>
91.01

> <JCHEM_REFRACTIVITY>
59.07

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

$$$$