181121
  -OEChem-12132109212D

 49 53  0     1  0  0  0  0  0999 V2000
    6.2697   -2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752   -1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7866   -0.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.2159    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1415   -0.7436    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2596    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9624    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6507   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -2.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -1.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -0.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625    2.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    2.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    3.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    3.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436    1.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -2.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5272   -2.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -2.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1513   -1.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9628   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864    0.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3386    0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  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 13  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 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  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>
181121

> <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>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEjxVAAAHgAACAAADCzhmAcyzsMABgCAAiRCQACCCAAhIAAIiAAOzIgfNiLEsZukcCpmwBHe6Afw8P8O4AADQAAaQADAAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1,2-dimethoxy-12-methyl-13<I>H</I>-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol

> <PUBCHEM_IUPAC_NAME>
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GKBDCSXIKLSKMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <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)CO

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

> <PUBCHEM_CACTVS_TPSA>
60.4

> <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>
10  17  8
11  18  8
12  15  8
12  20  8
14  21  8
15  19  8
15  22  8
17  19  8
18  23  8
20  24  8
21  23  8
22  25  8
24  25  8
7  13  3
8  10  8
8  12  8
9  11  8
9  14  8

$$$$
