60356725
  -OEChem-05102406312D

 43 45  0     0  0  0  0  0  0999 V2000
   12.7619   -3.7281    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60356725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrAzBnwQx0LbJkACoA6dydACCgC2lEqQJmaE4dPiIaLLA3ZGUIQholgLIy7cdiICOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18BrN3O2/c20-14-7-5-13(6-8-14)17(24)9-10-19(25)21-12-11-18-22-15-3-1-2-4-16(15)23-18/h1-8H,9-12H2,(H,21,25)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CDGVCGVWSNGHIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
399.05824

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.3

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

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

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.05824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
10  15  8
11  16  8
15  19  8
16  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
4  10  8
4  9  8
6  11  8
6  9  8

$$$$