Mrv1652310201623242D          

 30 32  0  0  0  0            999 V2000
   -3.5724   13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12123

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(\C=C\C(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+

> <INCHI_KEY>
RCUDFXMNPQNBDU-VOTSOKGWSA-N

> <FORMULA>
C22H31N3O5

> <MOLECULAR_WEIGHT>
417.506

> <EXACT_MASS>
417.22637111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.38627961986778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
0.6747918523333332

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.914866733729342

> <JCHEM_POLAR_SURFACE_AREA>
71.55

> <JCHEM_REFRACTIVITY>
115.35639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinepazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12123

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cinepazide

> <SYNONYMS>
Cinepazide

> <SALTS>
Cinepazide Maleate

$$$$