60506430
  -OEChem-05072404072D

 64 67  0     1  0  0  0  0  0999 V2000
    7.5673    0.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    2.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.8932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    2.2561    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    5.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -2.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -1.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -1.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -0.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    2.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    1.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -3.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    2.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    1.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    1.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247    3.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    4.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    5.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    5.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520    2.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7308    3.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963    3.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 26  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 45  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60506430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADSzBngYyxvPJlACoAyVyVACCiCAhIiAImaG+bJgMZuLEsbuUMChm1hHI6AeQwOAOgAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(2-methoxyphenyl)ethyl]-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2-methoxyphenyl)ethyl]-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(2-methoxyphenyl)ethyl]-2-[4-(2-methyl-1<I>H</I>-indol-3-yl)piperidin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(2-methoxyphenyl)ethyl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(2-methoxyphenyl)ethyl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2-methoxyphenyl)ethyl]-2-[4-(2-methyl-1H-indol-3-yl)piperidino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33N3O2/c1-17(21-9-6-8-12-24(21)31-4)28-26(30)19(3)29-15-13-20(14-16-29)25-18(2)27-23-11-7-5-10-22(23)25/h5-12,17,19-20,27H,13-16H2,1-4H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JFJJCUGMVJIZAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
419.25727730

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
419.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)C(C)C(=O)NC(C)C4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)C(C)C(=O)NC(C)C4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
57.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.25727730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  13  8
11  14  8
12  16  3
13  15  8
13  19  8
15  20  8
19  22  8
20  23  8
21  25  3
22  23  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  14  8
4  15  8

$$$$