
 CHEMBL276322

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1037    1.6081   -2.2773 C   0  0  0  0  0
   -0.4124    1.5017   -2.1089 C   0  0  0  0  0
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    2.8818    1.7905    0.4109 N   0  0  0  0  0
    3.0168    2.3259    1.7583 C   0  0  0  0  0
    2.2421    3.6418    1.9595 C   0  0  0  0  0
    2.3381    4.1519    3.3832 C   0  0  0  0  0
    3.5786    4.4898    3.9496 C   0  0  0  0  0
    3.6602    4.9452    5.2664 C   0  0  0  0  0
    2.5035    5.0786    6.0302 C   0  0  0  0  0
    1.2651    4.7581    5.4783 C   0  0  0  0  0
    1.1813    4.2963    4.1627 C   0  0  0  0  0
    2.7642    4.6379    1.0662 O   0  0  0  0  0
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   -4.5583    0.4114   -1.4585 N   0  0  0  0  0
   -4.9823   -0.2213   -0.2695 C   0  0  0  0  0
   -6.2672   -0.7583   -0.3783 C   0  0  0  0  0
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   -4.2632   -0.3460    0.9125 C   0  0  0  0  0
   -4.0066   -1.1733    3.4686 Cl  0  0  0  0  0
   -6.9385   -0.4714   -1.9896 S   0  0  0  0  0
   -5.4538    0.3413   -2.5139 C   0  0  0  0  0
   -5.2961    0.7798   -3.6438 O   0  0  0  0  0
    1.3613    1.4376   -3.3306 H   0  0  0  0  0
    1.4267    2.6281   -2.0383 H   0  0  0  0  0
   -0.9138    2.0891   -2.8861 H   0  0  0  0  0
   -0.7141    1.9172   -1.1417 H   0  0  0  0  0
   -0.3781   -1.9071   -2.4657 H   0  0  0  0  0
    0.3795   -0.7518   -3.5527 H   0  0  0  0  0
    0.9843   -1.2708   -0.6039 H   0  0  0  0  0
    2.0491   -1.5071   -1.9690 H   0  0  0  0  0
    2.8911    0.5489   -1.7269 H   0  0  0  0  0
    3.4644    2.2058   -0.3049 H   0  0  0  0  0
    4.0917    2.4800    1.9041 H   0  0  0  0  0
    2.6781    1.5678    2.4739 H   0  0  0  0  0
    1.1915    3.4978    1.6820 H   0  0  0  0  0
    4.4929    4.3989    3.3666 H   0  0  0  0  0
    4.6272    5.1942    5.6965 H   0  0  0  0  0
    2.5672    5.4314    7.0563 H   0  0  0  0  0
    0.3624    4.8629    6.0752 H   0  0  0  0  0
    0.2040    4.0440    3.7549 H   0  0  0  0  0
    2.5667    5.5025    1.4690 H   0  0  0  0  0
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   -6.5995   -2.0779    2.7127 H   0  0  0  0  0
   -3.2599    0.0518    1.0196 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 10 44  1  0  0  0
 11 18  1  0  0  0
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 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL276322

>  <PubChem CID>
44271223

>  <Formula>
C23H24ClN3O4S

>  <Molecular Weight>
473.972000

>  <IUPAC Name>
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C(=O)NCC(C2=CC=CC=C2)O)C(=O)CN3C4=C(C=CC(=C4)Cl)SC3=O

>  <Isomeric SMILES>
C1CN(CCC1C(=O)NCC(C2=CC=CC=C2)O)C(=O)CN3C4=C(C=CC(=C4)Cl)SC3=O

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O4S/c24-17-6-7-20-18(12-17)27(23(31)32-20)14-21(29)26-10-8-16(9-11-26)22(30)25-13-19(28)15-4-2-1-3-5-15/h1-7,12,16,19,28H,8-11,13-14H2,(H,25,30)

>  <InChI Key>
AXEBQNVEEPLLRV-UHFFFAOYSA-N

