Mrv0541 05061307072D          

 30 34  0  0  0  0            999 V2000
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    6.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    5.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    5.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    3.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  2  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 28 10  1  0  0  0  0
 28 14  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011479

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3

> <INCHI_KEY>
AKNNEGZIBPJZJG-UHFFFAOYSA-N

> <FORMULA>
C22H23NO7

> <MOLECULAR_WEIGHT>
413.4205

> <EXACT_MASS>
413.147452095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33881977058084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.580710038

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.593243441303297

> <JCHEM_PKA_STRONGEST_BASIC>
6.444144933804222

> <JCHEM_POLAR_SURFACE_AREA>
75.69000000000001

> <JCHEM_REFRACTIVITY>
107.07609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noscapine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011479

> <GENERIC_NAME>
(±)-alpha-Narcotine

$$$$