21786582
  -OEChem-05092416072D

 34 35  0     1  0  0  0  0  0999 V2000
    2.8660    0.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.5747    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -2.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    2.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    2.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21786582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ+xvPJkgCgAzRnRACCgCAxIiAI2aA+bJgIJuLCkZOEcAhm0BnI2Aew0OMOgAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[ethyl(methyl)amino]ethyl]-1<I>H</I>-indol-4-ol

> <PUBCHEM_IUPAC_NAME>
3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ORWQBKPSGDRPPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
218.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C)CCC1=CNC2=C1C(=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C)CCC1=CNC2=C1C(=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.141913202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
13  16  8
14  16  8
3  8  8
3  9  8
5  7  8
5  9  8
7  11  8
7  8  8
8  13  8

$$$$