798
  -OEChem-02210611232D

 16 17  0     0  0  0  0  0  0999 V2000
    2.0000   -0.6970    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
    2.8660   -1.1970    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
    4.6783   -1.0018    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
    3.7321   -0.6970    0.0000 C   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
    4.6783    0.6077    0.0000 N   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
    1.4631    0.6130    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
    2.8660    1.4230    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
    5.8819   -0.1970    0.0000 H   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAcoAAAAAAAAAAAAAAAAAAYAEAADAAAAAAAAABWAAAHAAA8AAAEADBCAwAwDwEHgCQyfJnNAOggIIARCACMSA4oNkIIAiYZJGRwOJgCCCEyMgAkICAEAcAAAAOAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
1H-indole

> <PUBCHEM_IUPAC_NAME>
1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-indole

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

> <PUBCHEM_CACTVS_XLOGP>
1.94

> <PUBCHEM_OPENEYE_MF>
C8H7N

> <PUBCHEM_OPENEYE_MW>
117.148

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

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

> <PUBCHEM_CACTVS_TPSA>
15.79

> <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_SUBSTANCE_ID>
151597

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000120729

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Azaindene
1-Benzazole
1-Benzo(b)pyrrole
120-72-9
1H-Indole
2,3-Benzopyrole
2,3-Benzopyrrole
AI3-01540
Benzopyrrole
CCRIS 4421
Caswell No. 498B
EINECS 204-420-7
EPA Pesticide Chemical Code 025000
FEMA No. 2593
HSDB 599
INDOLE
Indol
Indol [German]
Indole (natural)
Ketole
NSC 1964

> <PUBCHEM_GENERIC_REGISTRY_NAME>
120-72-9

> <PUBCHEM_XREF_EXT_ID>
000120729

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000120729

> <PUBCHEM_CID_ASSOCIATIONS>
798  1

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

$$$$