780945
  -OEChem-04262404422D

 38 40  0     0  0  0  0  0  0999 V2000
    8.9030    1.8870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -2.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -2.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -2.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
780945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIQAAAADArBniQz0LfMEACoAyVydACCgC0hF6AJ2CE4dpiIaKLBm5GUIAhokQLIyCcQgAAOBAAAAAAAACAIAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[(4-chlorophenyl)methyl]-2-benzimidazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(4-chlorobenzyl)benzimidazol-2-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClN3O/c1-2-16(22)20-17-19-14-5-3-4-6-15(14)21(17)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3,(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
TWDDFGUXTRUDSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
313.0981898

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
313.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.0981898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
10  15  8
11  13  8
12  16  8
13  16  8
14  19  8
15  20  8
19  21  8
20  21  8
3  6  8
3  8  8
4  8  8
4  9  8
6  11  8
6  9  8
9  12  8

$$$$