237
  Mrv0541 02231214322D          

 15 15  0  0  1  0            999 V2000
    4.5080    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    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 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  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 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00237

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
ZRIHAIZYIMGOAB-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O3

> <MOLECULAR_WEIGHT>
212.2456

> <EXACT_MASS>
212.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24803008104352198

> <JCHEM_AVERAGE_POLARIZABILITY>
21.41087479043694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.4486825816666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151890058493217

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.482024390046844

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
53.40189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00237

> <SECONDARY_ACCESSION_NUMBERS>
APRD00752

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Butabarbital

> <SYNONYMS>
5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-ethyl-5-(1-methylpropyl)barbituric acid; 5-sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-sec-butyl-5-ethylbarbituric acid; 5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione; Butabarbital; Secbutabarbital; Secbutabarbitale; Secbutabarbitalum

> <PRODUCTS>
Butisol Sodium; Butisol Sodium Tab 100mg; Butisol Sodium Tab 15mg; Butisol Sodium Tab 30mg; Phenazopyridine Hydrochloride, Hyoscyamine Hydrobromide, and Butabarbital; Phenazopyridine Plus; Pyrelle H.B.

> <INTERNATIONAL_BRANDS>
Butalan; Butisol; Sarisol No. 2

> <SALTS>
Butabarbital sodium

$$$$