Mrv1572004091621172D          

 32 35  0  0  0  0            999 V2000
   -1.4441   -6.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    5.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    5.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -3.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -5.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -5.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    6.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    3.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    6.8513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    0.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -6.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -4.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -0.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  4  2  0  0  0  0
 18  5  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21  9  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  2  0  0  0  0
 26  1  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 10  1  0  0  0  0
 27 14  1  0  0  0  0
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 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 25 29  1  4  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04957

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCCCN2C(=O)CN(N=CC3=CC=C(O3)C3=CC=C(Cl)C=C3)C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3

> <INCHI_KEY>
MREBEPTUUMTTIA-UHFFFAOYSA-N

> <FORMULA>
C23H28ClN5O3

> <MOLECULAR_WEIGHT>
457.96

> <EXACT_MASS>
457.1880675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.14557767867737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({[5-(4-chlorophenyl)furan-2-yl]methylidene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.587308548666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.951168471892236

> <JCHEM_PKA_STRONGEST_BASIC>
8.696243225308027

> <JCHEM_POLAR_SURFACE_AREA>
72.6

> <JCHEM_REFRACTIVITY>
124.83049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({[5-(4-chlorophenyl)furan-2-yl]methylidene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04957

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azimilide

> <SYNONYMS>
Azimilide

$$$$