
 benzimidazole, 13

 49 53  0  0  0  0  0  0  0  0999 V2000
    3.1722    3.2704   -1.6537 C   0  0  0  0  0
    3.9757    3.8832   -0.5166 C   0  0  0  0  0
    3.7024    3.1898    0.7789 C   0  0  0  0  0
    2.7337    3.5391    1.6007 N   0  0  0  0  0
    2.7654    2.6433    2.6332 C   0  0  0  0  0
    1.9247    2.5494    3.7526 C   0  0  0  0  0
    2.1400    1.5228    4.6787 C   0  0  0  0  0
    3.1725    0.6063    4.4916 C   0  0  0  0  0
    4.0178    0.6825    3.3792 C   0  0  0  0  0
    3.7928    1.7216    2.4605 C   0  0  0  0  0
    4.3879    2.0901    1.2644 N   0  0  0  0  0
    5.4374    1.3561    0.5746 C   0  0  0  0  0
    6.7470    1.2001    1.3614 C   0  0  0  0  0
    7.2777   -0.1559    0.9231 C   0  0  0  0  0
    6.0931   -0.9401    0.6381 N   0  0  0  0  0
    5.0043   -0.0725    0.2217 C   0  0  0  0  0
    6.1914   -2.3115    0.4407 C   0  0  0  0  0
    7.2844   -2.8734    0.5207 O   0  0  0  0  0
    5.0024   -3.0729    0.0944 C   0  0  0  0  0
    3.6464   -2.8818    0.2995 C   0  0  0  0  0
    2.9315   -3.9238   -0.3462 C   0  0  0  0  0
    3.8755   -4.8199   -0.8386 C   0  0  0  0  0
    5.1120   -4.3077   -0.5207 N   0  0  0  0  0
    3.5209   -5.9971   -1.5093 C   0  0  0  0  0
    2.1557   -6.2398   -1.6996 C   0  0  0  0  0
    1.2036   -5.3430   -1.2286 C   0  0  0  0  0
    1.5640   -4.1868   -0.5418 C   0  0  0  0  0
   -0.0955   -5.5961   -1.4402 F   0  0  0  0  0
    3.3714    3.8027   -2.5893 H   0  0  0  0  0
    2.0962    3.3315   -1.4537 H   0  0  0  0  0
    3.4248    2.2155   -1.8009 H   0  0  0  0  0
    3.6937    4.9381   -0.4140 H   0  0  0  0  0
    5.0430    3.8775   -0.7569 H   0  0  0  0  0
    1.1176    3.2614    3.8833 H   0  0  0  0  0
    1.4921    1.4402    5.5477 H   0  0  0  0  0
    3.3225   -0.1878    5.2221 H   0  0  0  0  0
    4.8064   -0.0500    3.2466 H   0  0  0  0  0
    5.6659    1.8759   -0.3608 H   0  0  0  0  0
    6.5876    1.2036    2.4439 H   0  0  0  0  0
    7.4562    2.0059    1.1455 H   0  0  0  0  0
    7.8591   -0.0710   -0.0022 H   0  0  0  0  0
    7.8994   -0.6357    1.6860 H   0  0  0  0  0
    4.8575   -0.1861   -0.8584 H   0  0  0  0  0
    4.0830   -0.3498    0.7241 H   0  0  0  0  0
    3.1731   -2.0773    0.8402 H   0  0  0  0  0
    5.9994   -4.7444   -0.7339 H   0  0  0  0  0
    4.2681   -6.6947   -1.8731 H   0  0  0  0  0
    1.8268   -7.1333   -2.2211 H   0  0  0  0  0
    0.7994   -3.5063   -0.1820 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
benzimidazole, 13

>  <PubChem CID>
24776353

>  <Formula>
C22H21FN4O

>  <Molecular Weight>
376.435000

>  <IUPAC Name>
[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=NC2=CC=CC=C2N1C3CCN(C3)C(=O)C4=CC5=C(N4)C=CC(=C5)F

>  <Isomeric SMILES>
CCC1=NC2=CC=CC=C2N1[C@@H]3CCN(C3)C(=O)C4=CC5=C(N4)C=CC(=C5)F

>  <InChI Std. ID>
InChI=1S/C22H21FN4O/c1-2-21-25-18-5-3-4-6-20(18)27(21)16-9-10-26(13-16)22(28)19-12-14-11-15(23)7-8-17(14)24-19/h3-8,11-12,16,24H,2,9-10,13H2,1H3/t16-/m1/s1

>  <InChI Key>
DJFOTTYJRUVOFU-MRXNPFEDSA-N

