Mrv0541 02231215242D          

 15 15  0  0  0  0            999 V2000
    1.8569   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01352

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
UORJNBVJVRLXMQ-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O3

> <MOLECULAR_WEIGHT>
210.2298

> <EXACT_MASS>
210.100442324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24938816060297078

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49806032119566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.144694595333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.14844819302882

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.478869260649751

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
53.446

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01352

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Aprobarbital

> <SYNONYMS>
5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-allyl-5-isopropylbarbituric acid; 5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-isopropyl-5-allylbarbituric acid; Allypropymal; Aprobarbital; Aprobarbitale; Aprobarbitalum

> <INTERNATIONAL_BRANDS>
Alurate

> <SALTS>
Aprobarbital sodium

$$$$