
 CHEMBL2037531

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.3166    0.0691    1.6551 C   0  0  0  0  0
    1.2000   -0.5447    0.8008 C   0  0  0  0  0
   -0.1343   -0.3156    1.3767 N   0  0  0  0  0
   -0.3686    1.1280    1.5647 C   0  0  0  0  0
    0.6801    1.7457    2.4897 C   0  0  0  0  0
    2.1100    1.5650    1.9465 C   0  0  0  0  0
    2.4437    2.5439    0.8202 C   0  0  0  0  0
    2.3504    3.9262    1.0702 C   0  0  0  0  0
    2.6443    4.8676    0.0804 C   0  0  0  0  0
    3.0542    4.4474   -1.1799 C   0  0  0  0  0
    3.1827    3.0876   -1.4420 C   0  0  0  0  0
    2.8895    2.1466   -0.4491 C   0  0  0  0  0
   -1.2086   -0.8809    0.5344 C   0  0  0  0  0
   -1.1581   -2.4122    0.4280 C   0  0  0  0  0
   -2.3011   -3.0010   -0.4052 C   0  0  0  0  0
   -3.6705   -2.8716    0.2571 C   0  0  0  0  0
   -4.7238   -3.6243   -0.5423 C   0  0  0  0  0
   -5.3872   -3.0155   -1.3866 O   0  0  0  0  0
   -4.8490   -5.0511   -0.2707 C   0  0  0  0  0
   -4.1085   -5.6867    0.6141 N   0  0  0  0  0
   -4.4408   -7.0313    0.6219 C   0  0  0  0  0
   -3.8515   -8.0233    1.4314 C   0  0  0  0  0
   -4.2806   -9.3509    1.3288 C   0  0  0  0  0
   -5.2891   -9.6989    0.4347 C   0  0  0  0  0
   -5.8922   -8.7328   -0.3763 C   0  0  0  0  0
   -5.4515   -7.4035   -0.2675 C   0  0  0  0  0
   -5.9852   -6.0073   -1.1228 S   0  0  0  0  0
    2.3388   -0.4668    2.6145 H   0  0  0  0  0
    3.2918   -0.1162    1.1910 H   0  0  0  0  0
    1.4083   -1.6187    0.7481 H   0  0  0  0  0
    1.2408   -0.1622   -0.2253 H   0  0  0  0  0
   -0.3804    1.6548    0.6021 H   0  0  0  0  0
   -1.3507    1.2804    2.0285 H   0  0  0  0  0
    0.4348    2.7994    2.6620 H   0  0  0  0  0
    0.6124    1.2582    3.4726 H   0  0  0  0  0
    2.8095    1.8206    2.7561 H   0  0  0  0  0
    2.0518    4.2876    2.0520 H   0  0  0  0  0
    2.5566    5.9285    0.2980 H   0  0  0  0  0
    3.2830    5.1762   -1.9517 H   0  0  0  0  0
    3.5174    2.7535   -2.4209 H   0  0  0  0  0
    3.0274    1.1001   -0.7023 H   0  0  0  0  0
   -1.1847   -0.4388   -0.4698 H   0  0  0  0  0
   -2.1706   -0.6060    0.9821 H   0  0  0  0  0
   -1.1644   -2.8587    1.4294 H   0  0  0  0  0
   -0.2252   -2.7218   -0.0549 H   0  0  0  0  0
   -2.0797   -4.0613   -0.5814 H   0  0  0  0  0
   -2.3224   -2.5288   -1.3960 H   0  0  0  0  0
   -3.9809   -1.8219    0.3046 H   0  0  0  0  0
   -3.6540   -3.2386    1.2890 H   0  0  0  0  0
   -3.0648   -7.7496    2.1278 H   0  0  0  0  0
   -3.8207  -10.1143    1.9528 H   0  0  0  0  0
   -5.6118  -10.7350    0.3641 H   0  0  0  0  0
   -6.6786   -9.0059   -1.0737 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 13  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
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
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 25 53  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037531

>  <PubChem CID>
60165413

>  <Formula>
C23H26N2OS

>  <Molecular Weight>
378.534000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H26N2OS/c26-21(23-24-20-10-4-5-12-22(20)27-23)11-6-7-15-25-16-13-19(14-17-25)18-8-2-1-3-9-18/h1-5,8-10,12,19H,6-7,11,13-17H2

>  <InChI Key>
CHGXPKZHRZIZSQ-UHFFFAOYSA-N

