5353656
  -OEChem-08271216092D

 27 29  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160   -2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -1.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3239   -1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    1.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   -0.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    1.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119    2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAQAAAAAgQAAAAAAAAEAAAAAAHgAQAAAADAzBgAQCAALAAACIAqRSQACAAAAgAgAICIAIAEgIAAAAgAAEAAAAkACIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one

> <PUBCHEM_IUPAC_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2,3,4,9-tetrahydro-$b-carbolin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRQDWQWZCNKKAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
200.094963

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
200.23648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.094963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
42

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  6  8
4  6  8
4  7  8
7  10  8

$$$$