Mrv0541 05061311562D          

 29 32  0  0  0  0            999 V2000
   11.8526    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  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  6  1  0  0  0  0
 23 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020327

> <DATABASE_NAME>
foodb

> <SMILES>
CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
ZWRGIDKDYJXLHP-UHFFFAOYSA-N

> <FORMULA>
C21H21NO7

> <MOLECULAR_WEIGHT>
399.3939

> <EXACT_MASS>
399.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.88083883509271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
-0.2314369366905803

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.042707485670444

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429020810691629

> <JCHEM_PKA_STRONGEST_BASIC>
8.39487112351728

> <JCHEM_POLAR_SURFACE_AREA>
94.53000000000002

> <JCHEM_REFRACTIVITY>
103.27039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020327

> <GENERIC_NAME>
Adlumidiceine

$$$$