6852386
  -OEChem-05251322002D

 49 53  0     1  0  0  0  0  0999 V2000
    3.5746    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.8575    6.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    4.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    9.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    8.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    9.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    4.6512    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0345    5.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1284    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    6.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9284    4.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    5.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    4.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    7.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    6.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    8.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    8.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903    4.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    9.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    5.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    3.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    3.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    5.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    2.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    5.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    6.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    5.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    4.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    4.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    5.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    2.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    5.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512    3.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512    4.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   10.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   10.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 25  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 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  1  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  6  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  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  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 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
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6852386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAAAAAASJEgAA8YIAAAAAAAEixQAAAHgAAAAAADDzhmAcyDoMABACIAiDSCACCCAAkIAAIiAEOjMgfJzaEtRunMWpl4BGeqQf6+f+eoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;bromide

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxol[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20NO6.BrH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BWXCECYGGMGBHD-GRTNUQQKSA-M

> <PUBCHEM_EXACT_MASS>
461.047399

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20BrNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
462.2906

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.047399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  33  6
12  14  8
12  18  8
14  19  8
17  20  8
17  24  8
18  21  8
19  23  8
20  25  8
21  23  8
24  27  8
25  26  8
26  27  8
9  30  5

$$$$