
 CHEMBL439518

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9177    2.0937   -2.3782 C   0  0  0  0  0
    2.1385    1.9385   -1.4770 C   0  0  0  0  0
    3.2343    2.8865   -1.7547 N   0  0  0  0  0
    2.8312    4.3010   -1.6441 C   0  0  0  0  0
    2.2894    4.7626   -0.2937 C   0  0  0  0  0
    4.3783    2.5404   -0.8817 C   0  0  0  0  0
    5.6000    3.3704   -1.1533 C   0  0  0  0  0
    6.3438    3.4100   -2.3167 C   0  0  0  0  0
    7.7124    4.4155   -2.1012 S   0  0  0  0  0
    7.2057    4.7690   -0.4883 C   0  0  0  0  0
    6.0884    4.1749   -0.1331 N   0  0  0  0  0
    7.9736    5.5606    0.2968 N   0  0  0  0  0
    7.5268    6.3831    1.3639 C   0  0  0  0  0
    6.1956    6.8262    1.4284 C   0  0  0  0  0
    5.7699    7.6829    2.4397 C   0  0  0  0  0
    6.6659    8.0982    3.4211 C   0  0  0  0  0
    7.9916    7.6446    3.4175 C   0  0  0  0  0
    8.8726    8.0478    4.4352 C   0  0  0  0  0
   10.1876    7.5844    4.4731 C   0  0  0  0  0
   10.6345    6.7082    3.4924 C   0  0  0  0  0
    9.7731    6.3089    2.4660 C   0  0  0  0  0
    8.4377    6.7702    2.3936 C   0  0  0  0  0
    0.2061    1.2855   -2.1763 H   0  0  0  0  0
    1.1965    2.0394   -3.4346 H   0  0  0  0  0
    0.3940    3.0370   -2.1993 H   0  0  0  0  0
    2.5133    0.9177   -1.6313 H   0  0  0  0  0
    1.8210    1.9950   -0.4284 H   0  0  0  0  0
    2.0808    4.5180   -2.4139 H   0  0  0  0  0
    3.6731    4.9482   -1.9193 H   0  0  0  0  0
    1.3641    4.2428   -0.0296 H   0  0  0  0  0
    2.0620    5.8328   -0.3369 H   0  0  0  0  0
    3.0157    4.6149    0.5103 H   0  0  0  0  0
    4.6630    1.4945   -1.0580 H   0  0  0  0  0
    4.1083    2.6156    0.1787 H   0  0  0  0  0
    6.1578    2.8920   -3.2455 H   0  0  0  0  0
    8.8416    5.8958   -0.1014 H   0  0  0  0  0
    5.4772    6.5302    0.6681 H   0  0  0  0  0
    4.7400    8.0300    2.4586 H   0  0  0  0  0
    6.3130    8.7697    4.1992 H   0  0  0  0  0
    8.5353    8.7227    5.2188 H   0  0  0  0  0
   10.8511    7.8963    5.2721 H   0  0  0  0  0
   11.6515    6.3265    3.5273 H   0  0  0  0  0
   10.1524    5.6015    1.7339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL439518

>  <PubChem CID>
44410966

>  <Formula>
C18H21N3S

>  <Molecular Weight>
311.447000

>  <IUPAC Name>
4-(diethylaminomethyl)-N-naphthalen-1-yl-1,3-thiazol-2-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CC1=CSC(=N1)NC2=CC=CC3=CC=CC=C32

>  <Isomeric SMILES>
CCN(CC)CC1=CSC(=N1)NC2=CC=CC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C18H21N3S/c1-3-21(4-2)12-15-13-22-18(19-15)20-17-11-7-9-14-8-5-6-10-16(14)17/h5-11,13H,3-4,12H2,1-2H3,(H,19,20)

>  <InChI Key>
CVSCECQMWMPSDL-UHFFFAOYSA-N

