Mrv1718001281811402D          

 16 15  0  0  0  0            999 V2000
   -0.0009   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06797

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)C(C)(COC(N)=O)COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)

> <INCHI_KEY>
LEROTMJVBFSIMP-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.355745261286362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.214271980333334

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.710415401370756

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.242204067312645

> <JCHEM_POLAR_SURFACE_AREA>
104.64000000000001

> <JCHEM_REFRACTIVITY>
57.5853

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebutamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06797

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mebutamate

> <SYNONYMS>
2-Methyl-2-sec-butyl-1,3-propanediol dicarbamate; 2-sec-Butyl-2-methyl-1,3-propanediol dicarbamate; 2-sec-Butyl-2-methylpropane-1,3-diyl dicarbamate; 2-sec-Butyl-2-methyltrimethylene dicarbamate; 2,2-Dicarbamyloxymethyl-3-methylpentane; Dicamoylmethtane; Mebutamate; Mebutamato; Mebutamatum

> <INTERNATIONAL_BRANDS>
Dormate

$$$$