Mrv1652309112220442D          

 28 31  0  0  0  0            999 V2000
    3.4222   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -3.6130    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC2=C1C=CC(C)(C)O2)C1(O)COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-20(2)7-6-12-15(28-20)5-4-13(18(12)26-3)21(25)10-27-16-9-11(22)8-14(23)17(16)19(21)24/h4-9,22-23,25H,10H2,1-3H3

> <INCHI_KEY>
SYJLLCMGTNPNAB-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.384

> <EXACT_MASS>
384.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49644649811493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
3.1826579089999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.362910238261902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.740649907086907

> <JCHEM_PKA_STRONGEST_BASIC>
-4.425497110849435

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
101.79820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sophoronol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0318315

> <GENERIC_NAME>
sophoronol

$$$$