60376534
  -OEChem-05052402162D

 40 42  0     0  0  0  0  0  0999 V2000
   13.7619   -1.5630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60376534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrAzBnwQx0LbJkACoA6dydACCgC2lEqQJmaE4dPiIaLLAnZGUIQholgLIy7cdiICOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxo-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME>
N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxobutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxidanylidene-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-keto-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16BrN3O2/c19-13-7-5-12(6-8-13)16(23)9-10-18(24)20-11-17-21-14-3-1-2-4-15(14)22-17/h1-8H,9-11H2,(H,20,24)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
SPDGBXOMSIWAGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
385.04259

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)CNC(=O)CCC(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)CNC(=O)CCC(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.04259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  12  8
10  15  8
12  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
4  10  8
4  7  8
6  12  8
6  7  8

$$$$