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>
3747

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00463

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.13.11.17
Is a reactant or product of enzyme EC 1.14.16.-
Is a reactant or product of enzyme EC 4.1.99.1
Is a reactant or product of enzyme EC 4.2.1.20

> <PUBCHEM_SUBSTANCE_SYNONYM>
120-72-9
2,3-Benzopyrrole
C00463
Indole

> <PUBCHEM_GENERIC_REGISTRY_NAME>
120-72-9

> <PUBCHEM_XREF_EXT_ID>
C00463

> <PUBCHEM_GENBANK_PROTEIN_ID>
1421252
1421253
1421254
1421255
1431671
1431672
1431673
2098381
2098382
2098383
2098384
2098385
2098386
2914379
2914380
2914381
2914382
3212365
3212366
3212367
3212368
3659998
3659999
4699587
4699588
4699590
4699591
4699592
4699619
4699620
4699723
4699724
6730159
6730160
6730203
6730204
6730206
6730207
6980564
6980565
6980600
6980601
11513797
11513798
11513799
11513800
12084524
12084525
13096580
13096581
21730418
21730419
21730424
21730425
21730439
21730440
21730441
21730442
22218914
22218915
22218916
22218917
27573695
27573696
28373461
28373462
34810385
38492419
38492420
38492421
38492422
56554464
56554465
56554468
56554469
58176564
58176565
60593956
61680101
61680102
61680106
61680107
61680108
61680109
61680224
61680225
73535402
73535403
73535404
73535405
73535406
73535407
73535408
73535409
73535410
73535411
73535412
73535413

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00463

> <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

$$$$