6736
  -OEChem-11232504222D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6783   -0.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  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>
6736

> <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>
AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ+wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
skatole

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZFRKQXVRDFCRJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
131.073499291

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9N

> <PUBCHEM_MOLECULAR_WEIGHT>
131.17

> <PUBCHEM_SMILES>
CC1=CNC2=CC=CC=C12

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CNC2=CC=CC=C12

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

$$$$
