Mrv1572004221604522D          

 30 34  0  0  1  0            999 V2000
    4.3529   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2488   -0.3165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7479    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -1.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.4456    0.0000 H   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  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 18 19  1  1  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018437

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(OC(=O)C2=C1C=CC(OC)=C2OC)[C@@]1([H])N(C)CCC2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1

> <INCHI_KEY>
JZUTXVTYJDCMDU-RBUKOAKNSA-N

> <FORMULA>
C21H21NO6

> <MOLECULAR_WEIGHT>
383.4

> <EXACT_MASS>
383.1368874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87749260629904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-6,7-dimethoxy-3-[(5S)-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>
2.22

> <JCHEM_LOGP>
2.738381303666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.048712208518538

> <JCHEM_PKA_STRONGEST_BASIC>
7.262576168194452

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
100.61289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-hydrastine

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,9R)-beta-Hydrastine

> <CAS>
29617-43-4

$$$$