
 methionine benzimidazole 6

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.7393    6.7032    5.4321 C   0  0  0  0  0
    6.0249    6.4560    4.6641 C   0  0  0  0  0
    6.4088    5.0933    4.8535 O   0  0  0  0  0
    7.3619    4.5879    4.0071 C   0  0  0  0  0
    7.6550    3.2249    4.2055 C   0  0  0  0  0
    8.5780    2.5822    3.3553 C   0  0  0  0  0
    9.1612    3.3387    2.3519 C   0  0  0  0  0
    8.9238    4.6915    2.1396 C   0  0  0  0  0
    8.0109    5.3092    2.9999 C   0  0  0  0  0
    9.9901    2.5767    1.6053 O   0  0  0  0  0
    9.9638    1.3024    2.1151 C   0  0  0  0  0
    9.1207    1.2603    3.2209 C   0  0  0  0  0
    8.8279    0.0905    4.0874 C   0  0  0  0  0
   10.7595    0.3041    1.4206 C   0  0  0  0  0
   10.8621   -0.8722    1.7490 O   0  0  0  0  0
   11.3805    0.8183    0.3077 N   0  0  0  0  0
   12.2855    0.0864   -0.5504 C   0  0  0  0  0
   12.0277    0.5114   -2.0061 C   0  0  0  0  0
   12.8952   -0.2444   -3.0084 C   0  0  0  0  0
   12.5800    0.2590   -4.7366 S   0  0  0  0  0
   10.8496   -0.2441   -4.9072 C   0  0  0  0  0
   13.6756    0.4253   -0.1092 C   0  0  0  0  0
   14.2373    1.6194   -0.1209 N   0  0  0  0  0
   15.5238    1.4263    0.3172 C   0  0  0  0  0
   16.5627    2.3525    0.4838 C   0  0  0  0  0
   17.8080    1.8914    0.9290 C   0  0  0  0  0
   18.0128    0.5368    1.2036 C   0  0  0  0  0
   16.9839   -0.4010    1.0527 C   0  0  0  0  0
   15.7530    0.0866    0.6091 C   0  0  0  0  0
   14.5503   -0.5238    0.3626 N   0  0  0  0  0
    4.4305    7.7487    5.3430 H   0  0  0  0  0
    4.8594    6.4544    6.4907 H   0  0  0  0  0
    3.9370    6.0680    5.0412 H   0  0  0  0  0
    6.8166    7.1120    5.0436 H   0  0  0  0  0
    5.8284    6.6761    3.6091 H   0  0  0  0  0
    7.1571    2.6745    4.9985 H   0  0  0  0  0
    9.4186    5.2322    1.3422 H   0  0  0  0  0
    7.8249    6.3669    2.8432 H   0  0  0  0  0
    8.9575   -0.8550    3.5533 H   0  0  0  0  0
    7.7962    0.1216    4.4521 H   0  0  0  0  0
    9.4964    0.0904    4.9545 H   0  0  0  0  0
   11.4023    1.8318    0.2419 H   0  0  0  0  0
   12.0970   -0.9881   -0.4391 H   0  0  0  0  0
   12.1890    1.5929   -2.1167 H   0  0  0  0  0
   10.9665    0.3339   -2.2201 H   0  0  0  0  0
   12.7427   -1.3250   -2.9239 H   0  0  0  0  0
   13.9554   -0.0484   -2.8189 H   0  0  0  0  0
   10.5775   -0.2299   -5.9660 H   0  0  0  0  0
   10.1932    0.4531   -4.3805 H   0  0  0  0  0
   10.7013   -1.2570   -4.5247 H   0  0  0  0  0
   16.3967    3.4012    0.2648 H   0  0  0  0  0
   18.6238    2.5986    1.0591 H   0  0  0  0  0
   18.9917    0.2040    1.5433 H   0  0  0  0  0
   17.1443   -1.4514    1.2686 H   0  0  0  0  0
   14.3461   -1.5041    0.4948 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
methionine benzimidazole 6

>  <PubChem CID>
4329947

>  <Formula>
C23H25N3O3S

>  <Molecular Weight>
423.531000

>  <IUPAC Name>
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=CC2=C(C=C1)OC(=C2C)C(=O)NC(CCSC)C3=NC4=CC=CC=C4N3

>  <Isomeric SMILES>
CCOC1=CC2=C(C=C1)OC(=C2C)C(=O)NC(CCSC)C3=NC4=CC=CC=C4N3

>  <InChI Std. ID>
InChI=1S/C23H25N3O3S/c1-4-28-15-9-10-20-16(13-15)14(2)21(29-20)23(27)26-19(11-12-30-3)22-24-17-7-5-6-8-18(17)25-22/h5-10,13,19H,4,11-12H2,1-3H3,(H,24,25)(H,26,27)

>  <InChI Key>
AIMYRLXVAOYQLA-UHFFFAOYSA-N

