Mrv1652304282207392D          

 26 29  0  0  1  0            999 V2000
    0.7719   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    0.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -0.9561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5628   -1.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0950   -2.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -0.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9339    0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -0.3116    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
  3 17  1  0  0  0  0
 18  2  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@H]2OC3=C([C@H]2[C@@H]1O)C(O)=C(C=C3)C(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1

> <INCHI_KEY>
BIKNREOOENVYGF-ZLMOQVSZSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.386

> <EXACT_MASS>
352.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96036307993573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[(2S,3S,6R)-3,12-dihydroxy-4,4-dimethyl-5,7-dioxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-11-yl]-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.058296237333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.506555553472033

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.200127794749782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4855355527987486

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
97.2647

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[(2S,3S,6R)-3,12-dihydroxy-4,4-dimethyl-5,7-dioxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-11-yl]-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0060644

> <GENERIC_NAME>
(+)-Tephrosone

$$$$