
 CHEMBL2037518

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0385    1.3048    0.1269 C   0  0  0  0  0
   -0.0607    0.2711    0.3863 C   0  0  0  0  0
    0.4152   -1.1207    0.2566 N   0  0  0  0  0
    1.6187   -1.3616    1.0716 C   0  0  0  0  0
    2.7242   -0.3342    0.8060 C   0  0  0  0  0
    2.2379    1.1037    1.0749 C   0  0  0  0  0
    1.9656    1.4274    2.5510 C   0  0  0  0  0
    1.0200    2.3968    2.9298 C   0  0  0  0  0
    0.7542    2.6722    4.2756 C   0  0  0  0  0
    1.4479    2.0034    5.2768 C   0  0  0  0  0
    2.4228    1.0762    4.9306 C   0  0  0  0  0
    2.6874    0.8030    3.5845 C   0  0  0  0  0
   -0.6849   -2.0302    0.6446 C   0  0  0  0  0
   -0.4123   -3.5228    0.4042 C   0  0  0  0  0
   -0.0773   -3.8695   -1.0459 C   0  0  0  0  0
   -1.2568   -3.6990   -1.9980 C   0  0  0  0  0
   -2.3942   -3.4887   -1.5720 O   0  0  0  0  0
   -0.9363   -3.8574   -3.4111 C   0  0  0  0  0
    0.2497   -4.2328   -3.8454 N   0  0  0  0  0
    0.2369   -4.3061   -5.2279 C   0  0  0  0  0
    1.3247   -4.6760   -6.0445 C   0  0  0  0  0
    1.1721   -4.7049   -7.4344 C   0  0  0  0  0
   -0.0465   -4.3708   -8.0168 C   0  0  0  0  0
   -1.1415   -4.0033   -7.2288 C   0  0  0  0  0
   -0.9776   -3.9783   -5.8343 C   0  0  0  0  0
   -2.1223   -3.5770   -4.6133 S   0  0  0  0  0
    1.3827    1.2015   -0.9119 H   0  0  0  0  0
    0.6271    2.3169    0.1922 H   0  0  0  0  0
   -0.8594    0.4424   -0.3462 H   0  0  0  0  0
   -0.4981    0.4393    1.3784 H   0  0  0  0  0
    1.3691   -1.3742    2.1394 H   0  0  0  0  0
    2.0344   -2.3454    0.8273 H   0  0  0  0  0
    3.6171   -0.5833    1.3877 H   0  0  0  0  0
    3.0366   -0.4149   -0.2450 H   0  0  0  0  0
    3.0336    1.7937    0.7626 H   0  0  0  0  0
    0.4596    2.9590    2.1886 H   0  0  0  0  0
    0.0022    3.4122    4.5377 H   0  0  0  0  0
    1.2376    2.2123    6.3217 H   0  0  0  0  0
    2.9824    0.5611    5.7069 H   0  0  0  0  0
    3.4707    0.0821    3.3701 H   0  0  0  0  0
   -1.5864   -1.7515    0.0861 H   0  0  0  0  0
   -0.9314   -1.8920    1.7063 H   0  0  0  0  0
   -1.2960   -4.0896    0.7236 H   0  0  0  0  0
    0.4067   -3.8612    1.0496 H   0  0  0  0  0
    0.2257   -4.9227   -1.0895 H   0  0  0  0  0
    0.7641   -3.2625   -1.3970 H   0  0  0  0  0
    2.2739   -4.9357   -5.5863 H   0  0  0  0  0
    2.0139   -4.9899   -8.0612 H   0  0  0  0  0
   -0.1510   -4.3959   -9.0996 H   0  0  0  0  0
   -2.0924   -3.7440   -7.6843 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 13  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
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037518

>  <PubChem CID>
60165541

>  <Formula>
C22H24N2OS

>  <Molecular Weight>
364.507000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1C2=CC=CC=C2)CCCC(=O)C3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1CN(CCC1C2=CC=CC=C2)CCCC(=O)C3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C22H24N2OS/c25-20(22-23-19-9-4-5-11-21(19)26-22)10-6-14-24-15-12-18(13-16-24)17-7-2-1-3-8-17/h1-5,7-9,11,18H,6,10,12-16H2

>  <InChI Key>
IAMJESJLDAFTKX-UHFFFAOYSA-N

