
 CHEMBL118636

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.8057   -0.9988   -2.1121 C   0  0  0  0  0
    3.0352    0.2838   -1.3216 C   0  0  0  0  0
    4.5080    0.4120   -0.9080 C   0  0  0  0  0
    4.8344    1.5787   -0.0532 N   0  0  0  0  0
    6.2648    1.5379    0.3302 C   0  0  0  0  0
    6.5953    0.4094    1.3197 C   0  0  0  0  0
    8.0360    0.5070    1.8028 C   0  0  0  0  0
    4.4509    2.8678   -0.6848 C   0  0  0  0  0
    4.6525    4.1811    0.1764 C   0  0  0  0  0
    4.9337    5.2174   -0.8646 C   0  0  0  0  0
    5.1273    4.6379   -2.1387 C   0  0  0  0  0
    5.0367    3.1571   -2.1172 C   0  0  0  0  0
    5.3722    5.5031   -3.1542 C   0  0  0  0  0
    5.4616    6.8671   -3.0310 C   0  0  0  0  0
    5.2929    7.4171   -1.7383 C   0  0  0  0  0
    5.0180    6.5894   -0.6240 C   0  0  0  0  0
    5.7111    7.4952   -4.2391 N   0  0  0  0  0
    5.7688    6.5954   -5.1999 C   0  0  0  0  0
    5.5803    4.9437   -4.7051 S   0  0  0  0  0
    5.9723    6.9124   -6.4893 N   0  0  0  0  0
    1.7556   -1.0800   -2.4097 H   0  0  0  0  0
    3.0598   -1.8806   -1.5157 H   0  0  0  0  0
    3.4172   -1.0116   -3.0208 H   0  0  0  0  0
    2.3942    0.2803   -0.4326 H   0  0  0  0  0
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    5.1364    0.4109   -1.8080 H   0  0  0  0  0
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    6.9055    1.4514   -0.5559 H   0  0  0  0  0
    6.4621   -0.5730    0.8566 H   0  0  0  0  0
    5.9237    0.4607    2.1847 H   0  0  0  0  0
    8.7354    0.4425    0.9629 H   0  0  0  0  0
    8.2597   -0.3103    2.4953 H   0  0  0  0  0
    8.2126    1.4525    2.3259 H   0  0  0  0  0
    3.3585    2.8348   -0.8091 H   0  0  0  0  0
    5.4957    4.1461    0.8675 H   0  0  0  0  0
    3.7429    4.4212    0.7367 H   0  0  0  0  0
    4.3704    2.7725   -2.8957 H   0  0  0  0  0
    6.0393    2.7400   -2.2471 H   0  0  0  0  0
    5.3706    8.4927   -1.6097 H   0  0  0  0  0
    4.8817    7.0023    0.3695 H   0  0  0  0  0
    6.3274    7.8452   -6.6650 H   0  0  0  0  0
    6.3253    6.1972   -7.1120 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL118636

>  <PubChem CID>
10637198

>  <Formula>
C16H23N3S

>  <Molecular Weight>
289.441000

>  <IUPAC Name>
7-N,7-N-dipropyl-7,8-dihydro-6H-cyclopenta[g][1,3]benzothiazole-2,7-diamine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC)C1CC2=C(C1)C3=C(C=C2)N=C(S3)N

>  <Isomeric SMILES>
CCCN(CCC)C1CC2=C(C1)C3=C(C=C2)N=C(S3)N

>  <InChI Std. ID>
InChI=1S/C16H23N3S/c1-3-7-19(8-4-2)12-9-11-5-6-14-15(13(11)10-12)20-16(17)18-14/h5-6,12H,3-4,7-10H2,1-2H3,(H2,17,18)

>  <InChI Key>
BAJOTSCRNKRKED-UHFFFAOYSA-N

