Mrv1572004221603172D          

 24 26  0  0  0  0            999 V2000
    5.7725    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13364

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3

> <INCHI_KEY>
RBBWCVQDXDFISW-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O2

> <MOLECULAR_WEIGHT>
320.392

> <EXACT_MASS>
320.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1304706492684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methylbut-2-en-1-yl)-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.017237380666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.171626767261297

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
94.1569

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zepelin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Feprazone

> <SYNONYMS>
Feprazone

$$$$