Mrv1533004251505212D          

 30 33  0  0  0  0            999 V2000
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   -3.4105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0056603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(C=C1OC)C1=COC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3

> <INCHI_KEY>
WNIRAQXHOVJVDB-UHFFFAOYSA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.422

> <EXACT_MASS>
410.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.30725934940919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.111612638

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.552802165070956

> <JCHEM_PKA_STRONGEST_BASIC>
-4.257242715020104

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
111.5041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toxicarolisoflavone

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0056603

> <GENERIC_NAME>
Toxicarolisoflavone

$$$$