2227769
  -OEChem-04192405012D

 48 50  0     0  0  0  0  0  0999 V2000
    4.3211    2.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    2.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -1.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -3.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -3.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -3.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -2.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -4.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599   -4.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -3.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    3.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    2.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    4.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    1.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    4.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    3.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2227769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADAjBngQ+wPPMEACoAzV3VACCgCA1AiAI2KE4ZNgIIPrA1ZGEIYhghgDIyccciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-1-pentyl-indole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-pentyl-N-(phenylmethyl)-3-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-1-pentylindole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-1-pentylindole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pentyl-N-(phenylmethyl)indole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amyl-N-benzyl-indole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O/c1-2-3-9-14-23-16-19(18-12-7-8-13-20(18)23)21(24)22-15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OLACYTSBFXCDOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
320.188863393

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C=C(C2=CC=CC=C21)C(=O)NCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C=C(C2=CC=CC=C21)C(=O)NCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
34

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.188863393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
13  16  8
15  16  8
19  20  8
19  21  8
2  10  8
2  6  8
20  22  8
21  23  8
22  24  8
23  24  8
6  12  8
6  7  8
7  13  8
7  9  8
9  10  8

$$$$