
 CHEMBL1081469

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.2239   -4.1694   -3.1902 C   0  0  0  0  0
   -1.2953   -4.1296   -2.1177 C   0  0  0  0  0
   -1.5103   -2.3575   -1.8759 S   0  0  0  0  0
    0.1670   -2.0990   -2.3409 C   0  0  0  0  0
    0.7354   -3.0750   -2.9634 N   0  0  0  0  0
    0.6640   -0.8880   -1.9639 N   0  0  0  0  0
    2.0051   -0.4833   -1.8639 C   0  0  0  0  0
    2.2871    0.8628   -1.5819 C   0  0  0  0  0
    3.6049    1.3312   -1.4985 C   0  0  0  0  0
    4.6790    0.4619   -1.7058 C   0  0  0  0  0
    4.4060   -0.8778   -1.9973 C   0  0  0  0  0
    3.0884   -1.3356   -2.0921 C   0  0  0  0  0
    6.1075    0.9427   -1.6143 C   0  0  0  0  0
    6.8433    0.8413   -2.9563 C   0  0  0  0  0
    8.2182    1.2918   -2.8461 N   0  0  0  0  0
    9.1832    0.4690   -2.3842 C   0  0  0  0  0
    9.0062   -0.7867   -2.0500 N   0  0  0  0  0
   10.2015   -1.3497   -1.6365 C   0  0  0  0  0
   10.3868   -2.6806   -1.2088 C   0  0  0  0  0
   11.6597   -3.1196   -0.8286 C   0  0  0  0  0
   12.7458   -2.2510   -0.8701 C   0  0  0  0  0
   12.5872   -0.9250   -1.2849 C   0  0  0  0  0
   11.3035   -0.4950   -1.6612 C   0  0  0  0  0
   10.7900    1.0548   -2.2004 S   0  0  0  0  0
   -0.6584   -4.0664   -4.1927 H   0  0  0  0  0
    0.3016   -5.1299   -3.1633 H   0  0  0  0  0
   -0.9316   -4.5766   -1.1868 H   0  0  0  0  0
   -2.2176   -4.6284   -2.4242 H   0  0  0  0  0
   -0.0002   -0.2812   -1.5039 H   0  0  0  0  0
    1.4764    1.5705   -1.4245 H   0  0  0  0  0
    3.7793    2.3802   -1.2706 H   0  0  0  0  0
    5.2180   -1.5853   -2.1558 H   0  0  0  0  0
    2.9369   -2.3844   -2.3306 H   0  0  0  0  0
    6.6214    0.3560   -0.8425 H   0  0  0  0  0
    6.1326    1.9833   -1.2654 H   0  0  0  0  0
    6.3346    1.4703   -3.6973 H   0  0  0  0  0
    6.8075   -0.1794   -3.3571 H   0  0  0  0  0
    8.3970    2.2850   -2.9232 H   0  0  0  0  0
    9.5372   -3.3556   -1.1807 H   0  0  0  0  0
   11.7981   -4.1475   -0.5015 H   0  0  0  0  0
   13.7315   -2.6059   -0.5761 H   0  0  0  0  0
   13.4349   -0.2474   -1.3166 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 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 38  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081469

>  <PubChem CID>
46880224

>  <Formula>
C18H18N4S2

>  <Molecular Weight>
354.490000

>  <IUPAC Name>
N-[2-[4-(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=C(C=C2)CCNC3=NC4=CC=CC=C4S3

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

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

>  <InChI Key>
FTGKJTDOICYFTN-UHFFFAOYSA-N

