Mrv1572004191602432D          

 24 26  0  0  0  0            999 V2000
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   -1.8934   -6.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -6.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1268   -5.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -4.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -7.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
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 14  8  1  0  0  0  0
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 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
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 24 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009515

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=O)N(CC2=CC(CN3C(=O)C=C(C)C3=O)=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-8H,9-10H2,1-2H3

> <INCHI_KEY>
MIIBUHIQXLFJFP-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O4

> <MOLECULAR_WEIGHT>
324.336

> <EXACT_MASS>
324.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.63863331454749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-({3-[(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenyl}methyl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.4423476786666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8735920970582582

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
88.37759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-({3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]phenyl}methyl)pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Pyrrole-2,5-dione, 1,1'-[1,3-phenylenebis(methylene)]bis[3-methyl-

> <CAS>
119462-56-5

$$$$