4470790
  -OEChem-02092012133D

 42 44  0     0  0  0  0  0  0999 V2000
    1.0553   -0.6966    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    3.4617   -0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    1.9546   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674   -0.5597    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    0.5138   -1.2708 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1839    0.6051    0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -2.0556    0.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702    0.4356   -0.1094 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1453   -1.0816   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.0772   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -0.7092   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -2.2938   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -0.8796   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    1.3586   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -0.0264    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -3.6611   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -3.0776    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    2.0843   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    1.4576    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -0.4187    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.3284   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -0.2283    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    4.0661    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.0452   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.0551    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    0.1467    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7495   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -0.0006   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -4.1661    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -4.2589   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -3.6555   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -2.9246    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -2.9777   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -4.0785    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    2.0117    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -0.4733   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.2988    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    5.1501    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    3.7517    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    3.8487    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.0169   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.1985    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB02400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBLWSLZYYZHSRG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$