Mrv1572004221604212D          

 27 30  0  0  0  0            999 V2000
   -3.5642    5.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    6.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620    5.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    5.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    6.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5312    5.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    4.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1922    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6402    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    6.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    6.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.6715    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
   -7.7797    4.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    5.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9728    4.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1153    5.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721    3.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010064

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C=CC(=O)N1C1=CC=C(CC2=CC=C(C=C2)N2C(=O)C=CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H14N2O4/c24-18-9-10-19(25)22(18)16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-20(26)11-12-21(23)27/h1-12H,13H2

> <INCHI_KEY>
XQUPVDVFXZDTLT-UHFFFAOYSA-N

> <FORMULA>
C21H14N2O4

> <MOLECULAR_WEIGHT>
358.353

> <EXACT_MASS>
358.095356939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89169188867234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-{[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]methyl}phenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.6100113896666666

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.10679630496684367

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
99.73059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl}phenyl)pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Pyrrole-2,5-dione, 1,1'-(methylenedi-4,1-phenylene)bis-

> <CAS>
13676-54-5

> <SYNONYMS>
1,1'-(methylenedi-p-phenylene)bismaleimide; 1-(4-{[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]methyl}phenyl)-2,5-dihydro-1H-pyrrole-2,5-dione; Bismaleimide

$$$$