
 CHEMBL2037529

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9392   -1.0195   -0.5663 C   0  0  0  0  0
    1.9106   -2.2098   -0.7695 C   0  0  0  0  0
    3.1444   -1.7803   -1.4395 N   0  0  0  0  0
    3.7706   -0.5580   -0.9215 C   0  0  0  0  0
    2.7212    0.5616   -0.7352 C   0  0  0  0  0
    1.5306    0.1889    0.0649 N   0  0  0  0  0
    1.8291   -0.0655    1.4835 C   0  0  0  0  0
    2.3315    1.1758    2.2359 C   0  0  0  0  0
    2.4948    0.9282    3.7396 C   0  0  0  0  0
    3.5914   -0.0851    4.0632 C   0  0  0  0  0
    3.7531   -0.2434    5.5654 C   0  0  0  0  0
    4.5902    0.4448    6.1578 O   0  0  0  0  0
    2.8708   -1.2052    6.2124 C   0  0  0  0  0
    1.9714   -1.9134    5.5598 N   0  0  0  0  0
    1.2936   -2.7347    6.4461 C   0  0  0  0  0
    0.2619   -3.6358    6.1137 C   0  0  0  0  0
   -0.3373   -4.4070    7.1152 C   0  0  0  0  0
    0.0780   -4.2907    8.4379 C   0  0  0  0  0
    1.0997   -3.4049    8.7936 C   0  0  0  0  0
    1.6944   -2.6352    7.7804 C   0  0  0  0  0
    2.9581   -1.4727    7.8999 S   0  0  0  0  0
    4.0424   -2.8099   -1.7184 C   0  0  0  0  0
    3.5898   -4.0759   -1.7656 N   0  0  0  0  0
    4.4670   -5.0476   -2.0820 C   0  0  0  0  0
    5.7890   -4.8159   -2.3553 C   0  0  0  0  0
    6.1704   -3.5030   -2.2798 C   0  0  0  0  0
    5.3285   -2.5006   -1.9652 N   0  0  0  0  0
    0.5448   -0.7233   -1.5478 H   0  0  0  0  0
    0.0668   -1.3538    0.0089 H   0  0  0  0  0
    1.3829   -2.9599   -1.3720 H   0  0  0  0  0
    2.1439   -2.6645    0.2019 H   0  0  0  0  0
    4.2705   -0.7603    0.0347 H   0  0  0  0  0
    4.5260   -0.1792   -1.6213 H   0  0  0  0  0
    3.2035    1.4552   -0.3256 H   0  0  0  0  0
    2.3672    0.8680   -1.7294 H   0  0  0  0  0
    2.5498   -0.8809    1.5935 H   0  0  0  0  0
    0.9044   -0.3938    1.9762 H   0  0  0  0  0
    1.6189    1.9981    2.0954 H   0  0  0  0  0
    3.2938    1.5123    1.8350 H   0  0  0  0  0
    1.5383    0.6039    4.1665 H   0  0  0  0  0
    2.7370    1.8824    4.2253 H   0  0  0  0  0
    4.5518    0.2520    3.6537 H   0  0  0  0  0
    3.3946   -1.0649    3.6166 H   0  0  0  0  0
   -0.0608   -3.7250    5.0810 H   0  0  0  0  0
   -1.1336   -5.1008    6.8554 H   0  0  0  0  0
   -0.3971   -4.8961    9.2075 H   0  0  0  0  0
    1.4230   -3.3149    9.8264 H   0  0  0  0  0
    4.0532   -6.0508   -2.1129 H   0  0  0  0  0
    6.4770   -5.6070   -2.6137 H   0  0  0  0  0
    7.1938   -3.2006   -2.4795 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037529

>  <PubChem CID>
60165411

>  <Formula>
C20H23N5OS

>  <Molecular Weight>
381.498000

>  <IUPAC Name>
1-(1,3-benzothiazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCCC(=O)C2=NC3=CC=CC=C3S2)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CCCCC(=O)C2=NC3=CC=CC=C3S2)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H23N5OS/c26-17(19-23-16-6-1-2-8-18(16)27-19)7-3-4-11-24-12-14-25(15-13-24)20-21-9-5-10-22-20/h1-2,5-6,8-10H,3-4,7,11-15H2

>  <InChI Key>
DYFDYWXRTZSUEM-UHFFFAOYSA-N

