Mrv0541 05061305512D          

 30 33  0  0  0  0            999 V2000
    0.9340    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 28  5  1  0  0  0  0
 28 13  1  0  0  0  0
 29  6  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025210

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C(O)C2OC2(C)C)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO7/c1-22(2)21(30-22)19(26)15-13(28-5)9-11(24)14-17(15)23(3)16-10(18(14)25)7-8-12(27-4)20(16)29-6/h7-9,19,21,24,26H,1-6H3

> <INCHI_KEY>
IPKWOZPFADULKT-UHFFFAOYSA-N

> <FORMULA>
C22H25NO7

> <MOLECULAR_WEIGHT>
415.4364

> <EXACT_MASS>
415.163102159

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71908415099481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3,3-dimethyloxiran-2-yl)(hydroxy)methyl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.8272113736666658

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.114050990302708

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.97157129798143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6633792958747535

> <JCHEM_POLAR_SURFACE_AREA>
100.99000000000001

> <JCHEM_REFRACTIVITY>
109.61669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,3-dimethyloxiran-2-yl)(hydroxy)methyl]-1-hydroxy-3,5,6-trimethoxy-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Margrapine B

> <CAS>
185417-69-0

$$$$