Mrv2304 11062323222D          

 19 19  0  0  0  0            999 V2000
    1.3717    0.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    0.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    0.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
  6  4  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00474

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)

> <INCHI_KEY>
NZXKDOXHBHYTKP-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O3

> <MOLECULAR_WEIGHT>
262.3043

> <EXACT_MASS>
262.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02759747902366508

> <JCHEM_AVERAGE_POLARIZABILITY>
27.363764114177588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hex-3-yn-2-yl)-1-methyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <JCHEM_LOGP>
2.286783320666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.731308963370931

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5252625545480238

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
71.50710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methohexital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00474

> <SECONDARY_ACCESSION_NUMBERS>
APRD00058

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methohexital

> <SYNONYMS>
(±)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid; 5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione; 5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid; Methohexital; Methohexitalum; Methohexitone; Metohexital; α-DL-1-methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid

> <PRODUCTS>
Brevital Sodium; Brietal Sodium Ampoule 660

> <INTERNATIONAL_BRANDS>
Brevital; Brietal

> <SALTS>
Methohexital sodium

$$$$