395
  Mrv0541 02231214392D          

 18 17  0  0  1  0            999 V2000
    6.3799   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00395

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carisoprodol

> <SYNONYMS>
Carisoprodate; Carisoprodatum; Isomeprobamate; Isoprotane; Isoprothane

> <BRANDS>
Apesan; Artifar; Arusal; Atonalyt; Caridolin; Carisoma; Chinchen; Fibrosona; Flexagilt; Flexagit; Flexal; Flexartal; Flexidon; Listaflex; Meprodat; Mioartrina; Miolisodal; Mioratrina; Mioril; Muslax; Neotica; Nospasm; Relasom; Sanoma; Scutamil-C; Skutamil; Soma; Somanil

> <CHEMICAL_FORMULA>
C12H24N2O4

> <MOLECULAR_WEIGHT>
260.33

> <EXACT_MASS>
260.173607266

> <IUPAC_NAME>
2-methyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

> <INCHI_KEY>
InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N

> <SMILES>
CCCC(C)(COC(N)=O)COC(=O)NC(C)C

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
15.56

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.92

> <ALOGPS_LOGS>
-2.5

> <JCHEM_POLARIZABILITY>
28.77

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
67.1

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

$$$$