Mrv1533004201501122D          

 29 32  0  0  0  0            999 V2000
    4.9279   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(OC)=C2OC(=C(OC)C(=O)C2=C1OC)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c1-23-16-12-13(21)18(24-2)15(9-5-6-10-11(7-9)28-8-27-10)29-17(12)20(26-4)14(22)19(16)25-3/h5-7,22H,8H2,1-4H3

> <INCHI_KEY>
MRWINNLHVMLDLR-UHFFFAOYSA-N

> <FORMULA>
C20H18O9

> <MOLECULAR_WEIGHT>
402.355

> <EXACT_MASS>
402.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93856913437831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.6800424890000007

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.380750054866049

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198092689505985

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
100.8272

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0059892

> <GENERIC_NAME>
2-(1,3-Benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-1-benzopyran-4-one

$$$$