Mrv1909 02102020332D          

 17 18  0  0  0  0            999 V2000
    2.0396   -1.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -0.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    1.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -0.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3  4  2  0  0  0  0
 10 11  1  0  0  0  0
  8  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  2  0  0  0  0
  1  2  2  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
 16 11  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>
UTRLJOWPWILGSB-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O5

> <MOLECULAR_WEIGHT>
236.1809

> <EXACT_MASS>
236.043321376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.540278866002133e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
21.094643681992146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
nadph

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04085

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(N-maleimidomethyl)ether

> <SYNONYMS>
N,N'-(Oxydimethylene)dimaleimide

$$$$