11781
  -OEChem-11232513212D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAAAAAADAjBHgQ+wPMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylindole

> <PUBCHEM_IUPAC_CAS_NAME>
1-methylindole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methylindole

> <PUBCHEM_IUPAC_NAME>
1-methylindole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylindole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BLRHMMGNCXNXJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
131.073499291

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9N

> <PUBCHEM_MOLECULAR_WEIGHT>
131.17

> <PUBCHEM_SMILES>
CN1C=CC2=CC=CC=C21

> <PUBCHEM_CONNECTIVITY_SMILES>
CN1C=CC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
4.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.073499291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

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

$$$$
