64961
  -OEChem-05102420482D

 21 23  0     0  0  0  0  0  0999 V2000
    4.5274    0.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHAAQAAAADAjBHgQ8wPLJkACgAzRnRACCgCQxEiAI2SA4dJgIYOLAkZGUIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
9H-pyrido[3,4-b]indole

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

> <PUBCHEM_IUPAC_NAME>
9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9H-beta-carboline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H

> <PUBCHEM_IUPAC_INCHIKEY>
AIFRHYZBTHREPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
168.068748264

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=C(N2)C=NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=C(N2)C=NC=C3

> <PUBCHEM_CACTVS_TPSA>
28.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.068748264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1  5  8
1  6  8
11  12  8
2  10  8
2  13  8
3  4  8
3  5  8
3  7  8
4  6  8
4  9  8
5  8  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$