Mrv0541 05061306222D          

 20 22  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 15  2  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026892

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C2C(NC3=C2C(=O)C(C)=CC3=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO4/c1-7-4-10(17)14-13(15(7)18)8-5-11(19-2)12(20-3)6-9(8)16-14/h4-6,16H,1-3H3

> <INCHI_KEY>
NIRRSVHUEHTZSM-UHFFFAOYSA-N

> <FORMULA>
C15H13NO4

> <MOLECULAR_WEIGHT>
271.268

> <EXACT_MASS>
271.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.1451677429799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.5932890253333336

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.091768451271115

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.329890559610911

> <JCHEM_PKA_STRONGEST_BASIC>
-4.603501361607819

> <JCHEM_POLAR_SURFACE_AREA>
68.39

> <JCHEM_REFRACTIVITY>
74.4307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-3-methyl-9H-carbazole-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Koeniginequinone B

$$$$