Mrv1652301121721432D          

 38 39  0  0  0  0            999 V2000
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   -1.1908    4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -2.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -2.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -4.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.7145    0.0000 O   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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002138

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O5.C4H4O4/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;5-3(6)1-2-4(7)8/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b7-6+;2-1-

> <INCHI_KEY>
XSTJTOKYCAJVMJ-GVTSEVKNSA-N

> <FORMULA>
C26H35N3O9

> <MOLECULAR_WEIGHT>
533.578

> <EXACT_MASS>
533.237329719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
46.38174169351854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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; (2Z)-but-2-enedioic acid

> <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>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinepazide; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002138

> <NAME>
Cinepazide Maleate

> <DRUG_DRUGBANK_ID>
DB12123

> <DRUG_NAME>
Cinepazide

> <CAS_NUMBER>
26328-04-1

> <UNII>
Y35B3VA60V

$$$$