1150
  -OEChem-02210614322D

 24 25  0     0  0  0  0  0  0999 V2000
    2.0000   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.3838    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 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAc8AAAAAAAAAAAAAAAAAAYAEAADAAAAAAAAABWAAAHAAA8AAAEADBCAwAwDwEHgCQyfJnNAOggIIARCACMSA4oNkIIAiYZJGRwOJgCCCEyMgAkMCAEAcAAIAOAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)ethanamine

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

> <PUBCHEM_CACTVS_XLOGP>
1.115

> <PUBCHEM_OPENEYE_MF>
C10H12N2

> <PUBCHEM_OPENEYE_MW>
160.216

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

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

> <PUBCHEM_CACTVS_TPSA>
41.81

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3688

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00398

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.3.4
Is a reactant or product of enzyme EC 1.4.3.6
Is a reactant or product of enzyme EC 2.1.1.49
Is a reactant or product of enzyme EC 4.1.1.28
Is a reactant or product of enzyme EC 4.3.3.2

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-(2-Aminoethyl)indole
61-54-1
C00398
Tryptamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
61-54-1

> <PUBCHEM_XREF_EXT_ID>
C00398

> <PUBCHEM_GENBANK_PROTEIN_ID>
1421629
1421630
1942036
1942037
2780996
2780997
2981718
2981719
3114536
3212275
3212276
3212277
3212278
3212279
3212280
5822225
5822226
5822227
5822228
5822229
5822230
6980790
6980791
6980792
6980793
6980794
6980795
7546627
7546628
10120785
10120786
10120787
16975044
16975045
16975046
16975047
17942695
17942696
17942911
17942912
22218800
22218801
22218802
22218803
22218804
22218805
22218806
22218807
28373362
28373363
28373364
28373365
28373370
28373371
34810417
34810418
34810419
34810420
34810421
34810422
34810423
34810424
34810425
34810426
34810427
34810428
34810429
34810430
34810431
34810432
34810433
34810434
34810750
34810751
47168985
47168986
47168987
47168988
47168989
47168990
47168991
47168992
48425080
48425081
48425082
48425083
48425795
48425796
48425797
48425798
55669738
55669739
56966622
56966623
56966624
56966625
58176579
61680007
61680008
61680064
61680065
61680914
61680915
61680916
61680917
61680918
61680919
66360059
66360060
71042599

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00398

> <PUBCHEM_CID_ASSOCIATIONS>
1150  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  4  8
3  8  8
4  9  8
5  10  8
5  12  8
8  10  8
8  9  8
9  12  8

$$$$