Mrv1533004151519122D          

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   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 27 28  2  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C3OC(C)(C)C=CC3=C2)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-11-16(26-4)10-18-19(20(11)25)14(23)9-17(27-18)13-7-12-5-6-22(2,3)28-21(12)15(24)8-13/h5-10,24-25H,1-4H3

> <INCHI_KEY>
WVODPTIXOWVJNY-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.396

> <EXACT_MASS>
380.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.803070361715015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-7-methoxy-6-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.266627981

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.458030827900382

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.746324955862547

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5418319823409075

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
106.83080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
muxiangrine II

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0059795

> <GENERIC_NAME>
5-Hydroxy-2-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-7-methoxy-6-methyl-4H-1-benzopyran-4-one

$$$$