Mrv1652304282202592D          

 26 29  0  0  0  0            999 V2000
    4.0668   -8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -4.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -9.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812  -10.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -9.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C(=O)\C=C\C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)10-9-15-17(26-21)8-5-14(20(15)23)16(22)6-3-13-4-7-18-19(11-13)25-12-24-18/h3-11,23H,12H2,1-2H3/b6-3+

> <INCHI_KEY>
WKEIAFLNVZWDKU-ZZXKWVIFSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.886868382548045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.760616857

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.38457367264475

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.056666282095966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5223758267161935

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
99.01820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glabrachromene II

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0054733

> <GENERIC_NAME>
Glabrachromene II

$$$$