Mrv0541 02231217242D          

 17 18  0  0  0  0            999 V2000
    3.5949   -0.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -3.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    0.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04085

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2

> <INCHI_KEY>
InChIKey=UTRLJOWPWILGSB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.095391674476414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.043321376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.8227522856666662

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
236.1809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188370793134278

> <JCHEM_POLAR_SURFACE_AREA>
83.99000000000001

> <JCHEM_REFRACTIVITY>
55.1897

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione

$$$$