Mrv1652306031606292D          

 24 25  0  0  0  0            999 V2000
    5.1757    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9268    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6567    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3867   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0365    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3065    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    1.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13286

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)

> <INCHI_KEY>
FLWFHHFTIRLFPV-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3

> <MOLECULAR_WEIGHT>
326.396

> <EXACT_MASS>
326.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.066801682049174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N,N'-diphenylhydrazinecarbonyl)hexanoic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
4.722469983666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.536850622282806

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352266501149799

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013309923439629

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
93.54239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bumadizone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13286

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bumadizone

> <SYNONYMS>
bumadizona; Bumadizone

$$$$