Mrv0541 05061310332D          

 25 28  0  0  0  0            999 V2000
    8.2588   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018023

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2C=CC3=C4CCN(C)CC4=C(O)C(OC)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3

> <INCHI_KEY>
QOWFEPGZJDCIKG-UHFFFAOYSA-N

> <FORMULA>
C20H21NO4

> <MOLECULAR_WEIGHT>
339.385

> <EXACT_MASS>
339.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.926689401350735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,13-dimethoxy-5-methyl-5-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1,7,9,11,13,15,17-heptaene-8,14-diol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.806824756684445

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.811700591417347

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.98829515483833

> <JCHEM_PKA_STRONGEST_BASIC>
7.457172527070641

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
97.69889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,13-dimethoxy-5-methyl-5-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1,7,9,11,13,15,17-heptaene-8,14-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018023

> <GENERIC_NAME>
Litebamine

$$$$