162642249
  -OEChem-04282423502D

 51 54  0     1  0  0  0  0  0999 V2000
    4.8236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    3.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    6.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    8.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    4.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    5.1725    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6024    4.6448    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7204    6.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    5.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    6.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    7.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    7.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    4.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233    6.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    8.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    6.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    8.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795    5.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    6.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    7.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    3.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    4.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    8.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    5.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    4.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    7.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    8.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    5.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    8.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    6.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    3.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    2.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    2.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9881    2.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8359    2.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122    3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    4.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473    5.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7995    5.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162642249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEjxVAAAHgAAAAAADAzhmAcyzsMABACAAiRCQACCCAAhIAAIiAAOzIgdJyLEsZukMCpnwBHO6Afw0PMO4AADQAAaQADAAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,13-trimethoxy-12-methyl-13<I>H</I>-[1,3]benzodioxolo[5,6-c]phenanthridine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21NO5.ClH/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4;/h5-10,22H,11H2,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
IHTYZEWKBYYBBI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
415.1186505

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
415.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.1186505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  16  8
11  15  8
12  18  8
13  14  8
13  20  8
14  19  8
14  21  8
15  19  8
16  22  8
18  25  8
8  2  3
20  23  8
21  24  8
22  25  8
23  24  8
9  11  8
9  13  8

$$$$
