4544
  -OEChem-05102422092D

 53 57  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
    7.5047   -0.4952    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  3  0  0  0  0  0  0  0  0  0
    5.7563   -0.4606    0.0000 C   0  0  3  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
    8.3708   -2.9952    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
    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
    8.3708    0.0048    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
    5.2108   -1.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -0.7487    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
    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
    8.6808   -0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    0.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    0.5417    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 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEixQAAAHgAAAAAADDzhmAcyDoMABACIAiDSCACCCAAkIAAIiAEOjMgfJzaEtRunMWpn4BWeqQf6+f+eoAABCAAYQABAAAIQADCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
AKNNEGZIBPJZJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
413.14745207

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

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

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

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.14745207

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  1  3
11  13  8
11  16  8
13  19  8
15  18  8
15  23  8
16  20  8
18  24  8
19  21  8
20  21  8
23  25  8
24  26  8
25  26  8
9  8  3

$$$$