50789407
  -OEChem-04182418142D

 61 64  0     1  0  0  0  0  0999 V2000
    2.6691    0.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6747   -2.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911   -0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6747   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1978    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1747    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.6978    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
   12.6747   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.3022    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
    8.7788    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.1978    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
    8.7788   -0.8022    0.0000 C   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
    7.9128   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1747    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1747   -1.5342    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
   15.6747   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1747    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1747   -1.5342    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
   17.1747   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1747   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6747   -2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670    0.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0921   -0.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7823   -1.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    1.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    2.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    2.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -0.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8647    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8647   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    2.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847   -0.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7573   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0670   -0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1377   -2.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847   -2.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2116   -2.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 31  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  7 56  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50789407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgAQAAAADCzhnwYz1LbJlECoA69y9ACCiC2lMqAJmaE+fNiMbrrEvZuWOSju1hPI6aecyaCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-furyl)-1-methyl-ethyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2-furanyl)propan-2-yl]-2-[2-[4-(1-oxopropylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3<I>H</I>-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-furyl)-1-methyl-ethyl]-2-[2-(4-propionamidophenyl)ethyl]-3H-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N4O3/c1-3-25(31)28-20-10-6-18(7-11-20)8-13-24-29-22-12-9-19(16-23(22)30-24)26(32)27-17(2)15-21-5-4-14-33-21/h4-7,9-12,14,16-17H,3,8,13,15H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SHEGRWCGAHNUGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
444.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=C(C=C1)CCC2=NC3=C(N2)C=C(C=C3)C(=O)NC(C)CC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=C(C=C1)CCC2=NC3=C(N2)C=C(C=C3)C(=O)NC(C)CC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  21  8
1  30  8
11  14  8
11  16  8
14  20  8
15  16  8
15  22  8
17  23  8
17  24  8
20  22  8
21  25  8
23  27  8
24  28  8
25  29  8
26  27  8
26  28  8
29  30  8
4  10  8
4  11  8
6  10  8
6  14  8
8  18  3

$$$$