241
  Mrv0541 02231214322D          

 16 16  0  0  0  0            999 V2000
    4.7291    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    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
    4.0145   -1.0717    0.0000 N   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
    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
    3.3001    1.5948    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
    4.0145   -0.2467    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
    2.4751    1.5948    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
    3.3001   -1.4842    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 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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00241

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O

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

> <INCHI_KEY>
UZVHFVZFNXBMQJ-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>
-0.24829942501427676

> <JCHEM_AVERAGE_POLARIZABILITY>
22.426821178610727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151206288215349

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.48139772413818

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00241

> <SECONDARY_ACCESSION_NUMBERS>
APRD00266

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Butalbital

> <SYNONYMS>
5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione; 5-allyl-5-(2-methylpropyl)barbituric acid; 5-allyl-5-(2'-methyl-n-propyl) barbituric acid; 5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione; 5-allyl-5-isobutylbarbituric acid; 5-isobutyl-5-allylbarbituric acid; Allylbarbital; Allylbarbitone; Allylbarbituric acid; Butalbarbital; Butalbital; Butalbitalum; iso-butylallylbarbituric acid; Itobarbital; Tetrallobarbital

> <PRODUCTS>
Acetaminophen, Butalbital and Caffeine; Alagesic LQ; Allzital; Ascomp with Codeine; Bupap; Butal/APAP/Caff; Butalbita,Acetaminophen and Caffeine; Butalbital Acetaminophen and Caffeine; Butalbital And Acetaminophen; Butalbital Compound; Butalbital and Acetaminophen; Butalbital and Acetaminophen 50 mg/325 mg; Butalbital, Acetaminophen and Caffeine; Butalbital, Acetaminophen and Caffeine Plus; Butalbital, Acetaminophen and Caffeine with Codeine Phosphate; Butalbital, Acetaminophen, Caffeine; Butalbital, Acetaminophen, Caffeine and Codeine Phosphate; Butalbital, Acetaminophen, Caffeine, and Codeine Phosphate; Butalbital, Acetaminophen, and Caffeine; Butalbital, Acetominophen and Caffeine; Butalbital, Aspirin and Caffeine; Butalbital, Aspirin, Caffeine and Codeine Phosphate; Butalbital, Aspirin, Caffeine, and Codeine Phosphate; Butalbital, Aspirin, and Caffeine; Butalbital, aspirin, and caffeine; Butalbital/Acetaminophen/Caffeine; Butapap; Capacet; Dolgic Plus; Esgic; Esgic-Plus; Fioricet; Fioricet with Codeine; Fiorinal; Fiorinal Tab; Fiorinal with Codeine; Fiorinal-C 1/2; Fiorinal-C 1/4; Margesic; Marten-Tab; Orbivan; Orbivan CF; PMS-pharnal Capsules; PMS-pharnal Tablets; PMS-pharnal-C 1/4 Capsules; PMS-pharnal-C1/2 Capsules; Phrenilin; Phrenilin Forte; Pronal - C1/2 Capsules; Pronal C1/4 Capsules; Pronal Capsules; Pronal Tablets; Tencon; Teva-tecnal; Teva-tecnal C 1/2; Teva-tecnal C 1/4; Trianal Capsules; Trianal C¼; Trianal C½; Trianal Tablet; Vanatol LQ; Vanatol S; Vtol LQ; Zebutal

> <INTERNATIONAL_BRANDS>
Sandoptal

> <SALTS>
Butalbital sodium

$$$$