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>
T3D2721

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
21.410874790436942

> <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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.151890058493215

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.482024390046842

> <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>
butabarbital

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2721

> <NAME>
Butabarbital

> <CAS>
125-40-6

> <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; Butabarbitone; Butalan; Butisol; Butrate; Sarisol No. 2; Secbubarbital; Secbutabarbital; Secbutobarbital; Secbutobarbitone; Sodium Butabarbital

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Anxiety Agent; Hypnotic and Sedative; Barbiturate; Metabolite; Synthetic Compound

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