197835
  -OEChem-04252412422D

 49 53  0     1  0  0  0  0  0999 V2000
    6.5678    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    1.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    2.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   -1.9744    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7448   -1.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7563   -0.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6387   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   -3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9006   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -3.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -4.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -3.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -0.8752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -1.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -4.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -0.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    0.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615   -2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615   -2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    3.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    3.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    3.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    2.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    1.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  6  0  0  0
  9 14  1  0  0  0  0
  9 30  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEixQAAAHgAAAAAADDzhmAcyDoMABACIAiDSCACCCAAkIAAIiAEOjMgfJzaEtRunMWpl4BGeqQf6+f+eoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-6,7-dimethoxy-3-[(5<I>R</I>)-6-methyl-7,8-dihydro-5<I>H</I>-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3<I>H</I>-2-benzofuran-1-one

> <PUBCHEM_IUPAC_NAME>
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxol[4,5-g]isoquinolin-5-yl]phthalide

> <PUBCHEM_IUPAC_INCHI>
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+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JZUTXVTYJDCMDU-MOPGFXCFSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
383.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.13688739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  12  8
10  15  8
12  18  8
14  17  8
14  22  8
15  19  8
17  23  8
18  21  8
19  21  8
22  24  8
23  25  8
24  25  8
8  29  6
9  30  5

$$$$