25659
  -OEChem-09272320472D

 45 48  0     0  0  0  0  0  0999 V2000
    4.6775    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0688    5.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    7.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    4.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    4.7127    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7204    5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    5.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    5.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    7.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    7.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795    4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    6.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    7.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    7.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    5.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    8.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    8.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    6.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    3.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    4.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    3.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    3.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8398    7.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    7.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998    7.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    3.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    2.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8713    3.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEjx/AAAHgAAAAAADAzBngc+zvMMFACgAzRnRACCiCAxICAI2CAuzJgdJuLEsZukMCpkwBHO6Aew0PMO4AADQAASQADAAAaAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

> <PUBCHEM_IUPAC_NAME>
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QLDAACVSUMUMOR-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
383.0924357

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
383.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
40.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.0924357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  12  8
10  19  8
11  16  8
11  17  8
12  13  8
12  21  8
14  16  8
15  18  8
17  20  8
18  20  8
19  23  8
21  24  8
23  24  8
6  13  8
6  7  8
7  8  8
7  9  8
8  10  8
8  14  8
9  11  8
9  15  8

$$$$