44416423
  -OEChem-05062423552D

 56 60  0     0  0  0  0  0  0999 V2000
   14.9426   -2.4003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4426   -1.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590   -0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4426    0.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4426    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4426    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9426   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9426   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4426   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4426    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4426   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4426    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9426   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    1.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -0.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516    1.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6326    1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6326   -1.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526    1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526   -1.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1326    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7526   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7526    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5626   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  2  0  0  0  0
  3 27  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAFgB9AAAHgIQAAAADQqBnyAx0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiACOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23ClN4O2/c27-21-8-4-3-7-20(21)26(33)28-18-11-9-16(10-12-18)24-30-22-14-13-19(15-23(22)31-24)29-25(32)17-5-1-2-6-17/h3-4,7-15,17H,1-2,5-6H2,(H,28,33)(H,29,32)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
SVNZONKBEHMWAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
458.1509537

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
458.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.1509537

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  15  8
14  17  8
15  16  8
16  18  8
17  19  8
18  19  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
5  16  8
5  20  8
6  18  8
6  20  8

$$$$