4652371
  -OEChem-05122420102D

 35 36  0     0  0  0  0  0  0999 V2000
    7.9244   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -2.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   -3.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179   -3.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524   -2.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -2.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4652371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjBngQywPPMEACoAyVyVACCgCAhAiAI2KE4ZJgIYOLAkZGUIAhglgDIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-methylindol-1-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-methyl-1-indolyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-methylindol-1-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-methylindol-1-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2-methylindol-1-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-methylindol-1-yl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O/c1-3-14(17)15-8-9-16-11(2)10-12-6-4-5-7-13(12)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
XPSXNFMXKDKSLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
230.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
230.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NCCN1C(=CC2=CC=CC=C21)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NCCN1C(=CC2=CC=CC=C21)C

> <PUBCHEM_CACTVS_TPSA>
34

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.141913202

> <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  5  8
2  6  8
5  10  8
5  7  8
6  9  8
7  12  8
7  9  8

$$$$