520752
  -OEChem-04262415272D

 31 33  0     1  0  0  0  0  0999 V2000
    2.5836    0.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.6969    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    0.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7835    0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    2.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    2.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    1.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -3.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -2.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEixAAAAHgAQAAAADCzBmAcyDoLABACAAiBCAACCCAAgIAAAiIAOjIgdJyKEsRukMCpn0BWOqAew8L8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline

> <PUBCHEM_IUPAC_NAME>
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxol[4,5-h]isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15NO3/c1-7-10-8(3-4-13-7)5-9(14-2)11-12(10)16-6-15-11/h5,7,13H,3-4,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YEGBVDVRKMCCON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
221.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
221.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C3C(=C(C=C2CCN1)OC)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=C3C(=C(C=C2CCN1)OC)OCO3

> <PUBCHEM_CACTVS_TPSA>
39.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
5  12  3
6  10  8
6  7  8
7  11  8

$$$$