Mrv1652306031607512D          

 34 39  0  0  0  0            999 V2000
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    0.6671   -5.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0923   -2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6381   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3406    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM044182

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(C1=CC=C(C)C=C1)C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H25NO3/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)33-27-16-11-20(3)17-26(27)30(25)24-8-6-5-7-23(24)29(32)34-30/h5-18H,4H2,1-3H3

> <INCHI_KEY>
WZEDZFRFJVWYBI-UHFFFAOYSA-N

> <FORMULA>
C30H25NO3

> <MOLECULAR_WEIGHT>
447.534

> <EXACT_MASS>
447.183443669

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.13364354374202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3'-[ethyl(4-methylphenyl)amino]-7'-methyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
7.534726041000001

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7280647025498983

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
135.4722

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-[ethyl(4-methylphenyl)amino]-7'-methylspiro[2-benzofuran-1,9'-xanthene]-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
6'-[ethyl(4-methylphenyl)amino]-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <CAS>
42228-32-0

$$$$