Mrv1909 12031923082D          

 15 15  0  0  0  0            999 V2000
    0.0285   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -1.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -0.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13577

> <DATABASE_NAME>
drugbank

> <SMILES>
C=CCC1(CC=C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

> <INCHI_KEY>
FDQGNLOWMMVRQL-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.217

> <EXACT_MASS>
208.084792254

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.920567125537154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.9982561776666663

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.147873506508411

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.478342541110409

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
53.5425

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allobarbital

> <SYNONYMS>
Allobarbital; Allobarbitalum

$$$$