
 CHEMBL244585

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.8905    0.2516   -0.2128 C   0  0  0  0  0
    2.3590    0.0408   -0.0939 C   0  0  0  0  0
    3.2541    0.9945   -0.2257 N   0  0  0  0  0
    4.5261    0.4764   -0.0445 C   0  0  0  0  0
    4.5814   -0.8901    0.2267 C   0  0  0  0  0
    2.9798   -1.5203    0.2555 S   0  0  0  0  0
    5.7993   -1.5534    0.4318 C   0  0  0  0  0
    6.9809   -0.8032    0.3636 C   0  0  0  0  0
    6.9731    0.5735    0.0967 C   0  0  0  0  0
    5.7323    1.2055   -0.1096 C   0  0  0  0  0
    8.2286    1.3431    0.0389 C   0  0  0  0  0
    8.3877    2.5240    0.7848 C   0  0  0  0  0
    9.5764    3.2567    0.7371 C   0  0  0  0  0
   10.6322    2.8201   -0.0603 C   0  0  0  0  0
   10.4990    1.6501   -0.8118 C   0  0  0  0  0
    9.3042    0.9193   -0.7610 C   0  0  0  0  0
   11.5829    1.1963   -1.6333 C   0  0  0  0  0
   12.4610    0.8262   -2.2952 N   0  0  0  0  0
    0.4012   -0.5864   -0.7193 H   0  0  0  0  0
    0.6826    1.1579   -0.7907 H   0  0  0  0  0
    0.4436    0.3709    0.7792 H   0  0  0  0  0
    5.8287   -2.6177    0.6447 H   0  0  0  0  0
    7.9252   -1.3175    0.5404 H   0  0  0  0  0
    5.6763    2.2675   -0.3316 H   0  0  0  0  0
    7.5807    2.8791    1.4247 H   0  0  0  0  0
    9.6765    4.1661    1.3253 H   0  0  0  0  0
   11.5549    3.3965   -0.0908 H   0  0  0  0  0
    9.2059    0.0152   -1.3613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  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 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 28  1  0  0  0
 17 18  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL244585

>  <PubChem CID>
44427389

>  <Formula>
C15H10N2S

>  <Molecular Weight>
250.319000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C15H10N2S/c1-10-17-14-8-13(5-6-15(14)18-10)12-4-2-3-11(7-12)9-16/h2-8H,1H3

>  <InChI Key>
QCTQEXSACACMOJ-UHFFFAOYSA-N

