5280953
  -OEChem-04252406242D

 28 30  0     0  0  0  0  0  0999 V2000
    2.6720   -0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    1.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    1.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8909    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgAQAAAADAzBngY+xvLJlACgAzRnRACCiCQxMiAI2SA+fJgMZuLEsZuUMChm0BnI6AeQ0PMOoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-1-methyl-9<I>H</I>-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_NAME>
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-1-methyl-9H-beta-carboline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BXNJHAXVSOCGBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
212.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
212.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

> <PUBCHEM_CACTVS_TPSA>
37.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.094963011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  14  8
12  13  8
2  6  8
2  7  8
3  14  8
3  8  8
4  5  8
4  7  8
4  9  8
5  11  8
5  6  8
6  8  8
7  10  8
9  13  8

$$$$