52470608
  -OEChem-04182413372D

 39 42  0     1  0  0  0  0  0999 V2000
    8.2619    1.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -0.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619    1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    3.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -1.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -1.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -2.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -2.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -3.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  6  2  1  1  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52470608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgAQAAAADCjBnwQz0PbJkACoAydydACCgC2nEqAJmaG4dNiIaPLAnbGUIQholgLIyacYiYCeAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O/c1-11(17-21-14-8-4-5-9-15(14)22-17)19-18(23)16-10-12-6-2-3-7-13(12)20-16/h2-11,20H,1H3,(H,19,23)(H,21,22)/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LKPHJJMGBFONSZ-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
304.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  17  8
12  13  8
12  18  8
13  15  8
13  19  8
16  20  8
17  21  8
18  22  8
19  23  8
6  2  5
20  21  8
22  23  8
3  7  8
3  8  8
4  12  8
4  9  8
5  11  8
5  7  8
8  11  8
8  16  8
9  15  8

$$$$