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
> <DATABASE_ID>
DB00423

> <DATABASE_NAME>
drugbank

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

> <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

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.275226498817677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.095022595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4450462073333332

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
241.2405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81327126592846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.595917919817158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3962357043964646

> <JCHEM_POLAR_SURFACE_AREA>
91.01

> <JCHEM_REFRACTIVITY>
59.067400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methocarbamol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00423

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methocarbamol

> <SYNONYMS>
(RS)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate; Méthocarbamol; Methocarbamolum; Metocarbamol; Metocarbamolo

> <BRANDS>
Bolaxin; Carbaflex; Delaxin; DoloVisan; Fubaxin; Lumirelax; Metocarbamol; Mioflex; Miorel; Musxan; Ortoton; Rebamol; Robaxin; Robaxin-750; Robinax; Sinaxar; Taspan

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