936
  Mrv0541 02231216112D          

 26 28  0  0  0  0            999 V2000
    2.4981   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -2.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    3.3140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2451    3.9271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6041    3.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <DATABASE_ID>
DB02400

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=O)C2=C(C(COC3=CC=C(C=C3)[N+]([O-])=O)=C(C)N2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3

> <INCHI_KEY>
InChIKey=IBLWSLZYYZHSRG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73424701510021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
356.100836254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.018396324666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
356.3294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612915333506788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612573393481456

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
95.98499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione

$$$$