1833
  -OEChem-08130916302D

 28 29  0     0  0  0  0  0  0999 V2000
    2.8660    0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    1.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9897    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
    2.0000   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    0.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngY+xvLJlACgAzRnRACCiCAxIiAI2aA+bJgMJuLEsZuEMChk0BHI6Aew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-methoxy-1H-indol-3-yl)ethylamine

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

> <PUBCHEM_NIST_INCHIKEY>
JTEJPPKMYBDEMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
190.110613

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
190.24166

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)NC=C2CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)NC=C2CCN

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.110613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
46530516

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:2089

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(5-methoxy-1H-indol-3-yl)ethanamine
2-(5-methoxyindol-3-yl)ethylamine
3-(2-aminoethyl)-5-methoxyindole
5-MT
5-MeOT
5-Methoxytryptamine
5-methoxy-1H-indole-3-ethanamine
5MOT
608-07-1
CHEBI:2089
O-methylserotonin
mexamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
608-07-1

> <PUBCHEM_XREF_EXT_ID>
CHEBI:2089

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2089

> <PUBCHEM_CID_ASSOCIATIONS>
1833  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
2  7  8
2  8  8
4  5  8
4  8  8
5  7  8
5  9  8
7  11  8
9  12  8

$$$$