Mrv1652306031607502D          

 32 37  0  0  0  0            999 V2000
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   -1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1604   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2405   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044176

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H23NO3/c1-3-29(4-2)19-14-15-23-25(17-19)31-24-16-13-18-9-5-6-10-20(18)26(24)28(23)22-12-8-7-11-21(22)27(30)32-28/h5-17H,3-4H2,1-2H3

> <INCHI_KEY>
HMNGPLGXLQFPFN-UHFFFAOYSA-N

> <FORMULA>
C28H23NO3

> <MOLECULAR_WEIGHT>
421.496

> <EXACT_MASS>
421.167793605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.901827413400156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8'-(diethylamino)-3H-10'-oxaspiro[2-benzofuran-1,5'-tetraphene]-3-one

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
6.298609991333333

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.306277996375511

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
127.63429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8'-(diethylamino)-10'-oxaspiro[2-benzofuran-1,5'-tetraphene]-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Spiro(12H-benzo(a)xanthene-12,1'(3'H)-isobenzofuran)-3'-one, 9-(diethylamino)-

> <CAS>
52636-82-5

$$$$