Mrv1909 12031923222D          

 17 18  0  0  0  0            999 V2000
   -0.8473   -0.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    0.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    1.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    1.2707    0.0000 C   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
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13629

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1C(=O)NN(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)

> <INCHI_KEY>
REOJLIXKJWXUGB-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O2

> <MOLECULAR_WEIGHT>
232.283

> <EXACT_MASS>
232.121177763

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.472060926797937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-1-phenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.2541632513333334

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.778673443698908

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.609008966096487

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
64.084

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mofebutazone

> <SYNONYMS>
Mofebutazona; Mofebutazone; Mofebutazonum

$$$$