474
  Mrv0541 02231214422D          

 19 19  0  0  1  0            999 V2000
    4.7291   -0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2803

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
27.402358268553048

> <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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.286783320666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.73130483464523

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
71.5071

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methohexital

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2803

> <NAME>
Methohexital

> <CAS>
151-83-7

> <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; alpha-DL-1-Methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid; Brevital; Brietal; Methodrexitone; Methohexitalum; Methohexitone; Metohexital

> <TYPES>
Organic Compound; Amine; Amide; Drug; Barbiturate; Anesthetic; Anesthetic, Intravenous; Metabolite; Synthetic Compound

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