52660071
  -OEChem-04192409522D

 48 51  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
    6.7619    2.4035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2619    1.5374    0.0000 C   0  0  1  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
    5.2619    1.5374    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
    8.2619    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
    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
    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
    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
    6.1419    2.4035    0.0000 H   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
    7.6542    1.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.1914    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
    6.4519    0.1345    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
    8.7988    2.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    3.5795    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 13  2  0  0  0  0
  7  2  1  6  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  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
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52660071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgAQAAAADSjBnwQz0PbJkACoAydydACCgC2nEqAJmaG4dNiIaPLAnbGUIQholgLIyacYiYCeAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O/c1-3-13(2)19(20-23-16-10-6-7-11-17(16)24-20)25-21(26)18-12-14-8-4-5-9-15(14)22-18/h4-13,19,22H,3H2,1-2H3,(H,23,24)(H,25,26)/t13-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FIABQYZGVZZHPY-YJYMSZOUSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
346.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

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

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

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  14  8
12  17  8
14  20  8
15  16  8
16  19  8
17  21  8
18  19  8
18  23  8
19  24  8
7  2  6
20  22  8
21  22  8
23  25  8
24  26  8
25  26  8
3  12  8
3  9  8
4  14  8
4  9  8
5  15  8
5  18  8
6  10  6

$$$$