
 CHEMBL1079731

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.6413    1.3858    0.6985 C   0  0  0  0  0
   -1.4857    0.1879    0.3096 C   0  0  0  0  0
   -0.3264   -1.1761    0.5030 S   0  0  0  0  0
    1.0164   -0.0838    0.1841 C   0  0  0  0  0
    0.7497    1.1744    0.2644 N   0  0  0  0  0
    2.1770   -0.7222   -0.1343 N   0  0  0  0  0
    3.4384   -0.1842   -0.4362 C   0  0  0  0  0
    3.7140    1.1865   -0.4387 C   0  0  0  0  0
    4.9843    1.6705   -0.7603 C   0  0  0  0  0
    6.0085    0.7880   -1.0858 C   0  0  0  0  0
    5.7733   -0.5901   -1.0929 C   0  0  0  0  0
    4.4863   -1.0607   -0.7752 C   0  0  0  0  0
    6.8924   -1.5399   -1.4592 C   0  0  0  0  0
    7.2573   -2.5530   -0.3671 C   0  0  0  0  0
    7.6991   -1.8876    0.8537 N   0  0  0  0  0
    8.1438   -2.6784    1.8596 C   0  0  0  0  0
    8.6633   -3.8711    1.6955 N   0  0  0  0  0
    8.9803   -4.4316    2.9191 C   0  0  0  0  0
    9.5553   -5.7029    3.1201 C   0  0  0  0  0
    9.7985   -6.1588    4.4195 C   0  0  0  0  0
    9.4774   -5.3642    5.5156 C   0  0  0  0  0
    8.9167   -4.0944    5.3421 C   0  0  0  0  0
    8.6795   -3.6462    4.0318 C   0  0  0  0  0
    8.0185   -2.1524    3.4919 S   0  0  0  0  0
   -0.6570    1.5487    1.7835 H   0  0  0  0  0
   -1.0382    2.2932    0.2308 H   0  0  0  0  0
   -1.7934    0.2501   -0.7390 H   0  0  0  0  0
   -2.3712    0.0784    0.9407 H   0  0  0  0  0
    2.1208   -1.7304   -0.1244 H   0  0  0  0  0
    2.9473    1.9150   -0.1921 H   0  0  0  0  0
    5.1676    2.7421   -0.7579 H   0  0  0  0  0
    6.9901    1.1855   -1.3353 H   0  0  0  0  0
    4.2975   -2.1320   -0.7975 H   0  0  0  0  0
    7.7912   -0.9674   -1.7225 H   0  0  0  0  0
    6.5969   -2.0794   -2.3678 H   0  0  0  0  0
    8.0579   -3.1940   -0.7576 H   0  0  0  0  0
    6.3979   -3.1972   -0.1448 H   0  0  0  0  0
    7.1112   -1.1096    1.1413 H   0  0  0  0  0
    9.8008   -6.3187    2.2607 H   0  0  0  0  0
   10.2386   -7.1417    4.5698 H   0  0  0  0  0
    9.6663   -5.7333    6.5216 H   0  0  0  0  0
    8.6694   -3.4742    6.1982 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079731

>  <PubChem CID>
46879525

>  <Formula>
C18H18N4S2

>  <Molecular Weight>
354.490000

>  <IUPAC Name>
N-[2-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CSC(=N1)NC2=CC=CC(=C2)CCNC3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1CSC(=N1)NC2=CC=CC(=C2)CCNC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C18H18N4S2/c1-2-7-16-15(6-1)22-18(24-16)19-9-8-13-4-3-5-14(12-13)21-17-20-10-11-23-17/h1-7,12H,8-11H2,(H,19,22)(H,20,21)

>  <InChI Key>
ALPQYURZBRREHP-UHFFFAOYSA-N

