Mrv0541 08081309442D          

 16 16  0  0  1  0            999 V2000
    1.8711    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00306

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
BJVVMKUXKQHWJK-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O3

> <MOLECULAR_WEIGHT>
224.2563

> <EXACT_MASS>
224.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24943159789131666

> <JCHEM_AVERAGE_POLARIZABILITY>
22.482020735327588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.14833825700984

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.478768535925881

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00306

> <SECONDARY_ACCESSION_NUMBERS>
APRD01333

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Talbutal

> <SYNONYMS>
(RS)-5-allyl-5-sec-butylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-allyl-5-sec-butylbarbituric acid; sec-Butyl allyl barbituric acid; Talbutal; Talbutale; Talbutalum

> <INTERNATIONAL_BRANDS>
Lotusate

$$$$