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
> <DATABASE_ID>
DB00395

> <DATABASE_NAME>
drugbank

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

> <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>
OFZCIYFFPZCNJE-UHFFFAOYSA-N

> <FORMULA>
C12H24N2O4

> <MOLECULAR_WEIGHT>
260.33

> <EXACT_MASS>
260.173607266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.15056062749634e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
28.771920917945785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2-methylpentyl N-(propan-2-yl)carbamate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.9243119289999993

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561383387346432

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.057489105445953

> <JCHEM_POLAR_SURFACE_AREA>
90.64999999999999

> <JCHEM_REFRACTIVITY>
67.10079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00395

> <SECONDARY_ACCESSION_NUMBERS>
APRD00417

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carisoprodol

> <SYNONYMS>
(±)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate; (1-methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester; (RS)-2-{[(aminocarbonyl)oxy]methyl}-2-methylpentyl isopropylcarbamate; 2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate; 2-methyl-2-propyltrimethylene carbamate isopropylcarbamate; carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester; Carisoprodol; Carisoprodolo; Carisoprodolum; Isobamate; Isomeprobamate; Isopropyl meprobamate; Isopropylmeprobamate; N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate

> <PRODUCTS>
CARISOPRODOL Immediate release; Carisoprodol; Carisoprodol Tablets, USP, 350 mg; Carisoprodol and Aspirin; Carisoprodol, Aspirin and Codeine Phosphate; Prazolamine; Soma; Soma Tablets 350mg; Vanadom

> <INTERNATIONAL_BRANDS>
Carisoma; Gencari; Genesafe; Hiranin; Listaflex; Sanoma; Tensaprin

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