52221734
  -OEChem-04242407312D

 45 48  0     1  0  0  0  0  0999 V2000
    8.2619    1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -0.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7619    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    2.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    2.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    2.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -1.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -1.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -3.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -3.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -3.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  6  2  1  1  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  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>
52221734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgAQAAAADSjBnwQz0PbJkACoAydydACCgC2nEqAJmaG4dNiIaPLAnbGUIQholgLIyacYiYCeAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O/c1-12(2)18(19-22-15-9-5-6-10-16(15)23-19)24-20(25)17-11-13-7-3-4-8-14(13)21-17/h3-12,18,21H,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YDFHUEJKLNPGAA-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
332.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

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

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

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
11  18  8
13  19  8
14  17  8
15  16  8
15  22  8
16  17  8
16  23  8
18  20  8
19  21  8
6  2  5
20  21  8
22  24  8
23  25  8
24  25  8
3  11  8
3  8  8
4  13  8
4  8  8
5  14  8
5  15  8

$$$$