60410608
  -OEChem-05072405412D

 49 51  0     1  0  0  0  0  0999 V2000
   13.7619   -1.7320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  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 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60410608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrSzBnwQz0LbJkACoA6dydACCgC2lEqQJmaE4dPiIaLLAnZGUIQholgLIy7cdiICOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophenyl)-4-oxo-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophenyl)-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophenyl)-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophenyl)-4-oxobutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophenyl)-4-oxidanylidene-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophenyl)-4-keto-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22BrN3O2/c1-13(2)20(21-23-16-5-3-4-6-17(16)24-21)25-19(27)12-11-18(26)14-7-9-15(22)10-8-14/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DXPLASQZSQLAQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
427.08954

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.3

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CCC(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.08954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
12  17  8
13  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  12  8
5  9  8
6  13  8
6  9  8
7  8  3

$$$$