
 CHEMBL1098805

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.4803    0.5619   -1.0356 C   0  0  0  0  0
    1.8395    0.4253   -0.4440 C   0  0  0  0  0
    2.8952    1.0798   -0.8754 N   0  0  0  0  0
    3.9994    0.7577   -0.1036 C   0  0  0  0  0
    3.7652   -0.1587    0.9192 C   0  0  0  0  0
    2.1070   -0.6182    0.8915 S   0  0  0  0  0
    4.7868   -0.5731    1.7829 C   0  0  0  0  0
    6.0673   -0.0292    1.6028 C   0  0  0  0  0
    6.3586    0.8934    0.5841 C   0  0  0  0  0
    5.3036    1.2735   -0.2696 C   0  0  0  0  0
    7.7235    1.4451    0.4090 C   0  0  0  0  0
    7.9364    2.7768    0.0117 C   0  0  0  0  0
    9.2316    3.2973   -0.1713 C   0  0  0  0  0
   10.3552    2.4918    0.0619 C   0  0  0  0  0
   10.1597    1.1692    0.4636 C   0  0  0  0  0
    8.8650    0.6564    0.6258 C   0  0  0  0  0
   11.5799    3.0741   -0.1310 O   0  0  0  0  0
   12.7406    2.2824    0.1229 C   0  0  0  0  0
   13.9718    3.1053   -0.1679 C   0  0  0  0  0
   14.1972    3.6107   -1.4569 C   0  0  0  0  0
   15.3473    4.3497   -1.7380 C   0  0  0  0  0
   16.2837    4.5913   -0.7349 C   0  0  0  0  0
   16.0697    4.0972    0.5504 C   0  0  0  0  0
   14.9201    3.3571    0.8337 C   0  0  0  0  0
    9.3687    4.6574   -0.6085 C   0  0  0  0  0
    9.4294    5.7611   -0.9733 N   0  0  0  0  0
   -0.1915   -0.2464   -0.7304 H   0  0  0  0  0
    0.5440    0.5504   -2.1283 H   0  0  0  0  0
    0.0345    1.5136   -0.7293 H   0  0  0  0  0
    4.5934   -1.2877    2.5773 H   0  0  0  0  0
    6.8451   -0.3403    2.2992 H   0  0  0  0  0
    5.4625    1.9699   -1.0875 H   0  0  0  0  0
    7.0835    3.4348   -0.1562 H   0  0  0  0  0
   10.9895    0.4956    0.6536 H   0  0  0  0  0
    8.7642   -0.3891    0.9138 H   0  0  0  0  0
   12.7580    1.3997   -0.5287 H   0  0  0  0  0
   12.7478    1.9606    1.1715 H   0  0  0  0  0
   13.4701    3.4357   -2.2473 H   0  0  0  0  0
   15.5095    4.7406   -2.7391 H   0  0  0  0  0
   17.1775    5.1695   -0.9538 H   0  0  0  0  0
   16.7977    4.2910    1.3339 H   0  0  0  0  0
   14.7704    2.9828    1.8437 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
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 24 42  1  0  0  0
 25 26  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1098805

>  <PubChem CID>
46888043

>  <Formula>
C22H16N2OS

>  <Molecular Weight>
356.443000

>  <IUPAC Name>
5-(2-methyl-1,3-benzothiazol-5-yl)-2-phenylmethoxybenzonitrile

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(S1)C=CC(=C2)C3=CC(=C(C=C3)OCC4=CC=CC=C4)C#N

>  <Isomeric SMILES>
CC1=NC2=C(S1)C=CC(=C2)C3=CC(=C(C=C3)OCC4=CC=CC=C4)C#N

>  <InChI Std. ID>
InChI=1S/C22H16N2OS/c1-15-24-20-12-18(8-10-22(20)26-15)17-7-9-21(19(11-17)13-23)25-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3

>  <InChI Key>
GGOPQZHINXTGIV-UHFFFAOYSA-N

