60410630
  -OEChem-04262423312D

 51 53  0     1  0  0  0  0  0999 V2000
   12.7619   -3.8971    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1651    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60410630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrSjBnwQz0LbJkACoAydydACCgC2lEqQJmaE4dPiIaLrA3ZGUIQholgLIy7cYiACOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]amino]-3-oxo-propyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[[1-(1<I>H</I>-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]amino]-3-oxidanylidene-propyl]-4-bromanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]amino]-3-keto-propyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23BrN4O2/c1-13(2)19(20-24-16-5-3-4-6-17(16)25-20)26-18(27)11-12-23-21(28)14-7-9-15(22)10-8-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LDYLXYUSFVALRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
442.10044

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
443.3

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

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

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.10044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  14  8
13  17  8
14  19  8
17  20  8
19  21  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  10  8
5  13  8
6  10  8
6  14  8
8  9  3

$$$$