Mrv0541 05061312072D          

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    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033916

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C(=O)C2=C(C3=CC=CC=C3N2)C1=O)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3

> <INCHI_KEY>
FKJFKIPTKQPIFB-UHFFFAOYSA-N

> <FORMULA>
C26H16N2O4

> <MOLECULAR_WEIGHT>
420.4162

> <EXACT_MASS>
420.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.194404927807796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-(3-methyl-1,4-dioxo-4,9-dihydro-1H-carbazol-2-yl)-4,9-dihydro-1H-carbazole-1,4-dione

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.2555008593333326

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232851318386592

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630185790476197

> <JCHEM_PKA_STRONGEST_BASIC>
-7.210573103503162

> <JCHEM_POLAR_SURFACE_AREA>
99.85999999999999

> <JCHEM_REFRACTIVITY>
120.71859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-(3-methyl-1,4-dioxo-9H-carbazol-2-yl)-9H-carbazole-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bismurrayaquinone A

> <CAS>
155519-86-1

$$$$