Mrv1572004221605372D          

 40 41  0  0  0  0            999 V2000
   -2.9770    2.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -5.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -5.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    2.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -1.9868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -4.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -2.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
  7 20  1  4  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24  8  1  0  0  0  0
 24  9  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  1  1  0  0  0  0
 28 18  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019309

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.COC1=CC(C=CC(=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)/b;2-1-

> <INCHI_KEY>
XSTJTOKYCAJVMJ-BTJKTKAUSA-N

> <FORMULA>
C26H35N3O9

> <MOLECULAR_WEIGHT>
533.578

> <EXACT_MASS>
533.237329719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0962145563139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 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>
71.55000000000001

> <JCHEM_REFRACTIVITY>
115.35639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinepazide maleate

> <CAS>
26328-04-1

$$$$