50878551
  -OEChem-05122405192D

 42 43  0     0  0  0  0  0  0999 V2000
    2.8660   -0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -0.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -0.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133   -0.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -3.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    1.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    1.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853    2.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2596    2.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919    1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    2.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    3.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50878551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngY+xvPJlACgAzRnRACCiCAxIiAI2aA+bJgMJuLEsZuEMChk0BHI6Aew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-allyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-en-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-prop-2-enyl-2-propen-1-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(5-methoxy-1<I>H</I>-indol-3-yl)ethyl]-<I>N</I>-prop-2-enylprop-2-en-1-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-prop-2-enyl-prop-2-en-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diallyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HGRHWEAUHXYNNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
270.173213330

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
270.37

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

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

> <PUBCHEM_CACTVS_TPSA>
28.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.173213330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  14  8
13  15  8
14  15  8
3  8  8
3  9  8
5  7  8
5  9  8
7  12  8
7  8  8
8  13  8

$$$$