
 CHEMBL297854

 64 67  0  0  0  0  0  0  0  0999 V2000
   13.0909    2.5132    2.9959 C   0  0  0  0  0
   12.0610    3.5447    2.8570 N   0  0  0  0  0
   12.7022    4.8459    2.6272 C   0  0  0  0  0
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   10.3809    0.4157   -0.9226 C   0  0  0  0  0
   11.6258    0.9218   -2.1525 S   0  0  0  0  0
   10.6945    2.4272   -2.5812 C   0  0  0  0  0
    9.9613    2.7773   -1.2921 C   0  0  0  0  0
    9.5814    3.9058   -0.9976 O   0  0  0  0  0
   11.5989    3.5648   -3.0274 C   0  0  0  0  0
   10.7709    4.6381   -3.7040 C   0  0  0  0  0
    9.6622    4.4265   -4.1866 O   0  0  0  0  0
   11.4023    5.8540   -3.7857 N   0  0  0  0  0
   10.7433    6.9828   -4.3971 C   0  0  0  0  0
   11.5757    8.2349   -4.2736 C   0  0  0  0  0
   12.4785    8.5182   -5.3148 C   0  0  0  0  0
   13.2772    9.6541   -5.2751 C   0  0  0  0  0
   13.1902   10.5227   -4.1916 C   0  0  0  0  0
   12.3142   10.2638   -3.1277 C   0  0  0  0  0
   12.2467   11.1556   -2.0442 C   0  0  0  0  0
   11.3911   10.9178   -0.9707 C   0  0  0  0  0
   10.5975    9.7792   -0.9636 C   0  0  0  0  0
   10.6527    8.8825   -2.0345 C   0  0  0  0  0
   11.4989    9.1029   -3.1471 C   0  0  0  0  0
    9.3924   -0.5635   -1.5392 C   0  0  0  0  0
    9.6241   -1.9533   -1.5142 C   0  0  0  0  0
    8.7583   -2.8447   -2.1593 C   0  0  0  0  0
    7.6501   -2.3609   -2.8456 C   0  0  0  0  0
    7.3899   -0.9966   -2.8832 C   0  0  0  0  0
    8.2497   -0.1075   -2.2326 C   0  0  0  0  0
    6.6006   -3.4537   -3.6594 Cl  0  0  0  0  0
   10.9857   -2.6421   -0.6997 Cl  0  0  0  0  0
   12.6539    1.5580    3.3026 H   0  0  0  0  0
   13.8018    2.7829    3.7856 H   0  0  0  0  0
   13.6526    2.3604    2.0674 H   0  0  0  0  0
   13.3883    5.0912    3.4458 H   0  0  0  0  0
   11.9536    5.6454    2.5966 H   0  0  0  0  0
   13.2680    4.8665    1.6877 H   0  0  0  0  0
   11.6907    3.1908    0.8090 H   0  0  0  0  0
   10.4343    4.1048    1.6525 H   0  0  0  0  0
    9.7823    2.0441    2.9236 H   0  0  0  0  0
   10.9384    1.1073    1.9796 H   0  0  0  0  0
    8.5271    2.6329    0.8813 H   0  0  0  0  0
    8.6440    0.8841    1.0745 H   0  0  0  0  0
   10.8971   -0.0200   -0.0634 H   0  0  0  0  0
    9.9561    2.1593   -3.3436 H   0  0  0  0  0
   12.3290    3.2187   -3.7688 H   0  0  0  0  0
   12.1418    4.0008   -2.1800 H   0  0  0  0  0
   12.3402    5.9749   -3.4253 H   0  0  0  0  0
    9.7457    7.1077   -3.9622 H   0  0  0  0  0
   10.5729    6.7390   -5.4534 H   0  0  0  0  0
   12.5552    7.8501   -6.1705 H   0  0  0  0  0
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   13.8193   11.4105   -4.1824 H   0  0  0  0  0
   12.8644   12.0511   -2.0296 H   0  0  0  0  0
   11.3476   11.6197   -0.1424 H   0  0  0  0  0
    9.9309    9.5835   -0.1273 H   0  0  0  0  0
   10.0176    8.0010   -1.9801 H   0  0  0  0  0
    8.9550   -3.9137   -2.1361 H   0  0  0  0  0
    6.5280   -0.6128   -3.4247 H   0  0  0  0  0
    8.0174    0.9545   -2.2937 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
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 28 33  1  0  0  0
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 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297854

>  <PubChem CID>
44288897

>  <Formula>
C27H29Cl2N3O2S

>  <Molecular Weight>
530.508000

>  <IUPAC Name>
2-[(2R,5R)-2-(2,4-dichlorophenyl)-3-[3-(dimethylamino)propyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(naphthalen-1-ylmethyl)acetamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCN1C(SC(C1=O)CC(=O)NCC2=CC=CC3=CC=CC=C32)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CN(C)CCCN1[C@H](S[C@@H](C1=O)CC(=O)NCC2=CC=CC3=CC=CC=C32)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H29Cl2N3O2S/c1-31(2)13-6-14-32-26(34)24(35-27(32)22-12-11-20(28)15-23(22)29)16-25(33)30-17-19-9-5-8-18-7-3-4-10-21(18)19/h3-5,7-12,15,24,27H,6,13-14,16-17H2,1-2H3,(H,30,33)/t24-,27-/m1/s1

>  <InChI Key>
DQBBVQXMZLHEOK-SHQCIBLASA-N

