798
  -OEChem-05302104122D

 16 17  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
    3.7320   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6970    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
    5.2619    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
    5.8819    0.1970    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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  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 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
101

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ8wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
indole

> <PUBCHEM_IUPAC_CAS_NAME>
1H-indole

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

> <PUBCHEM_IUPAC_NAME>
1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

> <PUBCHEM_IUPAC_INCHIKEY>
SIKJAQJRHWYJAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
117.057849228

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7N

> <PUBCHEM_MOLECULAR_WEIGHT>
117.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CN2

> <PUBCHEM_CACTVS_TPSA>
15.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.057849228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

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

$$$$
