44416501
  -OEChem-05082410302D

 52 55  0     0  0  0  0  0  0999 V2000
   14.2260   -2.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260    0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360    1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4160    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0360   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0360    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8460   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgIQAAAADQqBnyAz0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiACOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[4-[6-(2-methylpropanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[4-[6-[(2-methyl-1-oxopropyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[4-[6-(2-methylpropanoylamino)-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[4-[6-(2-methylpropanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[4-[6-(2-methylpropanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[4-[6-(isobutyrylamino)-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21ClN4O2/c1-14(2)23(30)27-17-11-12-20-21(13-17)29-22(28-20)15-7-9-16(10-8-15)26-24(31)18-5-3-4-6-19(18)25/h3-14H,1-2H3,(H,26,31)(H,27,30)(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XCOFCEWPEWTFOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
432.1353036

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.1353036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  12  8
11  16  8
14  18  8
14  19  8
15  16  8
18  23  8
19  24  8
22  23  8
22  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
4  10  8
4  8  8
5  10  8
5  9  8
8  12  8
8  9  8
9  15  8

$$$$