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>
148980

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000061541

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Amino-2 ethyl)-3 indole [French]
1H-Indole-3-ethanamine
2-(3-Indolyl)ethylamine
2-(Indol-3-yl)ethylamine
3-(2-Aminoethyl)indole
343-94-2
34685-69-3
5-22-10-00045 (Beilstein Handbook Reference)
61-54-1
BRN 0125513
EINECS 200-510-5
Indol-3-ethylamine
Indole, 3-(2-aminoethyl)-
TRYPTAMINE

> <PUBCHEM_GENERIC_REGISTRY_NAME>
343-94-2
34685-69-3
61-54-1

> <PUBCHEM_XREF_EXT_ID>
000061541

> <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=000061541

> <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

$$$$