Mrv0541 05061307072D          

 29 33  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
    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
    1.3556    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
    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
    1.3556    3.1729    0.0000 O   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
   -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
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  9  1  0  0  0  0
 27 13  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027646

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3

> <INCHI_KEY>
LMGZCSKYOKDBES-UHFFFAOYSA-N

> <FORMULA>
C21H21NO7

> <MOLECULAR_WEIGHT>
399.3939

> <EXACT_MASS>
399.131802031

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.42077328466052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.4224625602198373

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.92040089667858

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.096837267099675

> <JCHEM_PKA_STRONGEST_BASIC>
10.314408636530214

> <JCHEM_POLAR_SURFACE_AREA>
86.69000000000001

> <JCHEM_REFRACTIVITY>
102.59379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Narcotoline

> <CAS>
521-40-4

$$$$