7224
  -OEChem-11232513212D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6783   -0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  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>
7224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAiBHgAywPLJkACgAyRiRACCgCAhAiAImSAwZJgIIOLAkZGEIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1H-indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1<I>H</I>-indole

> <PUBCHEM_IUPAC_NAME>
2-methyl-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1H-indole

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

> <PUBCHEM_IUPAC_INCHIKEY>
BHNHHSOHWZKFOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
131.073499291

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9N

> <PUBCHEM_MOLECULAR_WEIGHT>
131.17

> <PUBCHEM_SMILES>
CC1=CC2=CC=CC=C2N1

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC2=CC=CC=C2N1

> <PUBCHEM_CACTVS_TPSA>
15.8

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

$$$$
