52715011
  -OEChem-04242419492D

 45 48  0     0  0  0  0  0  0999 V2000
    6.7619   -1.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455    2.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455    0.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238    1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238    0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -2.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    2.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    1.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -3.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529    2.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    3.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -0.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0607    2.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0607    0.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 15  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52715011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgAQAAAADAjBnwQz0PfNkACoAydydACCgC2nEqAJ2aG4dNiIaPLA3bGUIQholgLIyacYiYCeAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-2-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)ethyl]-1-ethylindole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethylindole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O/c1-2-24-17-10-6-3-7-14(17)13-18(24)20(25)21-12-11-19-22-15-8-4-5-9-16(15)23-19/h3-10,13H,2,11-12H2,1H3,(H,21,25)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IUQSNQIQCYJRMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
332.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C=C1C(=O)NCCC3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C=C1C(=O)NCCC3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
62.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  20  8
16  21  8
18  19  8
18  22  8
19  23  8
2  6  8
2  7  8
20  21  8
22  24  8
23  25  8
24  25  8
4  15  8
4  18  8
5  15  8
5  19  8
6  14  8
6  8  8
7  10  8
8  10  8
8  16  8

$$$$