
 CHEMBL2037519

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.5113    0.1928   -0.6309 C   0  0  0  0  0
    0.2877   -1.3345   -0.7384 C   0  0  0  0  0
    1.5157   -2.0430   -1.1324 N   0  0  0  0  0
    2.7652   -1.6125   -0.4878 C   0  0  0  0  0
    2.8646   -0.0735   -0.4024 C   0  0  0  0  0
    1.6831    0.6033    0.1831 N   0  0  0  0  0
    1.4689    0.2756    1.6041 C   0  0  0  0  0
    2.5768    0.7791    2.5424 C   0  0  0  0  0
    2.8260    2.2840    2.4501 C   0  0  0  0  0
    1.6394    3.1082    2.9403 C   0  0  0  0  0
    0.8257    2.6223    3.7313 O   0  0  0  0  0
    1.5902    4.4865    2.4701 C   0  0  0  0  0
    2.4921    5.0146    1.6699 N   0  0  0  0  0
    2.1660    6.3334    1.4045 C   0  0  0  0  0
    2.8908    7.2123    0.5739 C   0  0  0  0  0
    2.4508    8.5284    0.4021 C   0  0  0  0  0
    1.3034    8.9774    1.0475 C   0  0  0  0  0
    0.5639    8.1248    1.8735 C   0  0  0  0  0
    1.0131    6.8036    2.0359 C   0  0  0  0  0
    0.3257    5.5307    2.9660 S   0  0  0  0  0
    1.3690   -3.4359   -1.1463 C   0  0  0  0  0
    2.4726   -4.2050   -1.0985 N   0  0  0  0  0
    2.3114   -5.5413   -1.0932 C   0  0  0  0  0
    1.0884   -6.1561   -1.1311 C   0  0  0  0  0
    0.0174   -5.3048   -1.1871 C   0  0  0  0  0
    0.1320   -3.9633   -1.1998 N   0  0  0  0  0
    0.6436    0.5996   -1.6428 H   0  0  0  0  0
   -0.3977    0.6699   -0.2434 H   0  0  0  0  0
   -0.4985   -1.5006   -1.4858 H   0  0  0  0  0
   -0.0813   -1.7095    0.2252 H   0  0  0  0  0
    2.8425   -2.0343    0.5229 H   0  0  0  0  0
    3.6304   -1.9640   -1.0641 H   0  0  0  0  0
    3.7772    0.2068    0.1352 H   0  0  0  0  0
    3.0069    0.3215   -1.4181 H   0  0  0  0  0
    1.3555   -0.8033    1.7625 H   0  0  0  0  0
    0.5212    0.7255    1.9240 H   0  0  0  0  0
    3.5132    0.2492    2.3358 H   0  0  0  0  0
    2.3039    0.5109    3.5712 H   0  0  0  0  0
    3.0773    2.5573    1.4210 H   0  0  0  0  0
    3.6821    2.5464    3.0826 H   0  0  0  0  0
    3.7865    6.8577    0.0721 H   0  0  0  0  0
    3.0121    9.2028   -0.2399 H   0  0  0  0  0
    0.9729   10.0051    0.9076 H   0  0  0  0  0
   -0.3332    8.4759    2.3751 H   0  0  0  0  0
    3.2313   -6.1170   -1.0536 H   0  0  0  0  0
    0.9774   -7.2305   -1.1201 H   0  0  0  0  0
   -1.0006   -5.6810   -1.2228 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037519

>  <PubChem CID>
60165543

>  <Formula>
C19H21N5OS

>  <Molecular Weight>
367.471000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCC(=O)C2=NC3=CC=CC=C3S2)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CCCC(=O)C2=NC3=CC=CC=C3S2)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C19H21N5OS/c25-16(18-22-15-5-1-2-7-17(15)26-18)6-3-10-23-11-13-24(14-12-23)19-20-8-4-9-21-19/h1-2,4-5,7-9H,3,6,10-14H2

>  <InChI Key>
ITMQGDDPFZOVDW-UHFFFAOYSA-N

