Mrv1909 02092017132D          

 26 28  0  0  0  0            999 V2000
   -1.0564   -2.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -2.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -3.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    3.1202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2271    3.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    3.2917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3663   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  8 11  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 20  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
 25 26  1  0  0  0  0
  6 25  1  0  0  0  0
M  CHG  2  20   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>
IBLWSLZYYZHSRG-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O6

> <MOLECULAR_WEIGHT>
356.3294

> <EXACT_MASS>
356.100836254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9946759799799125e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.770473161617396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.018396324666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.619983596087071

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
94.98079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02400

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ES-936

$$$$