189060
  -OEChem-04282423192D

 49 53  0     1  0  0  0  0  0999 V2000
    7.1377   -2.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752   -2.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7866   -1.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.5081    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1415   -1.0358    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2596    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9624    1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6507   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625    2.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -1.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -1.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    1.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    3.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436    0.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -2.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -3.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5272   -3.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -2.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1513   -2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9628   -1.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864   -0.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3386    0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 24  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 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>
189060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEjxVAAAHgAAAAAADAzhmAcyzsMABACAAiRCQACCCAAhIAAIiAAOzIgdJyLEsZukMCpnwBHO6Afw0PMO4AADQAAaQADAAAaAADSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21NO5/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

> <PUBCHEM_IUPAC_INCHIKEY>
LVWAKZBZWYHYCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
379.14197277

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

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

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

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.14197277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
10  14  8
11  17  8
12  13  8
12  19  8
13  18  8
13  20  8
14  18  8
15  21  8
17  24  8
19  22  8
20  23  8
21  24  8
22  23  8
8  10  8
8  12  8
9  11  8
9  15  8

$$$$
