Mrv1652306131721582D          

 30 34  0  0  0  0            999 V2000
    2.8485    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  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
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
DB05608

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC(=CC=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)

> <INCHI_KEY>
OVSKGTONMLKNPZ-UHFFFAOYSA-N

> <FORMULA>
C22H16N4O4

> <MOLECULAR_WEIGHT>
400.394

> <EXACT_MASS>
400.117155011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.108499043285406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.285132972333334

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711756646639435

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882589817155744

> <JCHEM_POLAR_SURFACE_AREA>
99.17

> <JCHEM_REFRACTIVITY>
110.54249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-methyl-6-nitroindol-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05608

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MKC-1

$$$$