
 CHEMBL1770475

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1998    2.8103    0.7891 C   0  0  0  0  0
    2.8509    3.5145    0.5650 S   0  0  0  0  0
    3.8245    2.1527    1.2853 C   0  0  0  0  0
    5.3318    2.3770    1.1618 C   0  0  0  0  0
    5.8755    3.6166    1.8921 C   0  0  0  0  0
    5.6193    3.5702    3.3779 C   0  0  0  0  0
    5.7096    2.4791    4.1118 N   0  0  0  0  0
    5.5918    2.8915    5.4073 C   0  0  0  0  0
    5.6487    2.1119    6.5732 C   0  0  0  0  0
    5.5679    2.7425    7.8156 C   0  0  0  0  0
    5.4308    4.1253    7.8922 C   0  0  0  0  0
    5.3532    4.9157    6.7369 C   0  0  0  0  0
    5.4276    4.2757    5.4896 C   0  0  0  0  0
    5.3875    4.6912    4.1728 N   0  0  0  0  0
    5.1984    6.0234    3.5930 C   0  0  0  0  0
    4.9011    7.1723    4.5228 C   0  0  0  0  0
    3.5856    7.4457    4.9303 C   0  0  0  0  0
    3.3077    8.5531    5.7388 C   0  0  0  0  0
    4.3404    9.4014    6.1502 C   0  0  0  0  0
    5.6553    9.1260    5.7636 C   0  0  0  0  0
    5.9338    8.0198    4.9551 C   0  0  0  0  0
    4.0523   10.5559    6.9516 C   0  0  0  0  0
    3.8214   11.4939    7.5940 N   0  0  0  0  0
    7.3276    3.6666    1.7644 N   0  0  0  0  0
    7.9533    4.2227    0.6751 C   0  0  0  0  0
    7.3469    4.8137   -0.2111 O   0  0  0  0  0
    9.4402    4.1219    0.6349 C   0  0  0  0  0
   10.1454    3.1036    1.2907 C   0  0  0  0  0
   11.5417    3.0736    1.2382 C   0  0  0  0  0
   12.2373    4.0495    0.5252 C   0  0  0  0  0
   11.5406    5.0517   -0.1479 C   0  0  0  0  0
   10.1458    5.0857   -0.0977 C   0  0  0  0  0
    1.1300    1.8321    0.3061 H   0  0  0  0  0
    0.4605    3.4749    0.3345 H   0  0  0  0  0
    0.9735    2.7130    1.8539 H   0  0  0  0  0
    3.5670    1.2306    0.7526 H   0  0  0  0  0
    3.5322    2.0233    2.3316 H   0  0  0  0  0
    5.6047    2.4318    0.0991 H   0  0  0  0  0
    5.8371    1.4781    1.5428 H   0  0  0  0  0
    5.4612    4.5198    1.4364 H   0  0  0  0  0
    5.7694    1.0368    6.4979 H   0  0  0  0  0
    5.6226    2.1491    8.7247 H   0  0  0  0  0
    5.3840    4.6043    8.8683 H   0  0  0  0  0
    5.2512    5.9881    6.8414 H   0  0  0  0  0
    4.3705    5.9341    2.8781 H   0  0  0  0  0
    6.1058    6.2451    3.0180 H   0  0  0  0  0
    2.7655    6.8030    4.6126 H   0  0  0  0  0
    2.2790    8.7537    6.0348 H   0  0  0  0  0
    6.4703    9.7755    6.0790 H   0  0  0  0  0
    6.9638    7.8295    4.6567 H   0  0  0  0  0
    7.8550    3.1931    2.4857 H   0  0  0  0  0
    9.6321    2.3116    1.8272 H   0  0  0  0  0
   12.0878    2.2836    1.7487 H   0  0  0  0  0
   13.3237    4.0235    0.4861 H   0  0  0  0  0
   12.0814    5.8065   -0.7134 H   0  0  0  0  0
    9.6088    5.8699   -0.6281 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  3  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1770475

>  <PubChem CID>
3939767

>  <Formula>
C26H24N4OS

>  <Molecular Weight>
440.565000

>  <IUPAC Name>
N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CSCCC(C1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)C#N)NC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CSCCC(C1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)C#N)NC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H24N4OS/c1-32-16-15-23(29-26(31)21-7-3-2-4-8-21)25-28-22-9-5-6-10-24(22)30(25)18-20-13-11-19(17-27)12-14-20/h2-14,23H,15-16,18H2,1H3,(H,29,31)

>  <InChI Key>
DHNKGZRZFTXMAC-UHFFFAOYSA-N

