49756
  -OEChem-05052416032D

 37 38  0     0  0  0  0  0  0999 V2000
    2.8660   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    0.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139   -1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    2.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  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 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngYyxvPJlACgAyRiRACCiCAhIiAImSA+bJgMJuLEsZuEMChk0BHI6Aew0PMOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-methoxy-2-methyl-1<I>H</I>-indol-3-yl)-<I>N</I>,<I>N</I>-dimethylethanamine

> <PUBCHEM_IUPAC_NAME>
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N2O/c1-10-12(7-8-16(2)3)13-9-11(17-4)5-6-14(13)15-10/h5-6,9,15H,7-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ACEHBQPPDDGCGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
232.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
232.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(N1)C=CC(=C2)OC)CCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(N1)C=CC(=C2)OC)CCN(C)C

> <PUBCHEM_CACTVS_TPSA>
28.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.157563266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
12  14  8
13  14  8
2  7  8
2  8  8
4  6  8
4  7  8
6  10  8
6  8  8
8  12  8

$$$$