
 CHEMBL42334

 81 85  0  0  0  0  0  0  0  0999 V2000
   10.6502    1.2948    8.1301 C   0  0  0  0  0
    9.6828    0.3127    7.4577 C   0  0  0  0  0
    8.7952   -0.4032    8.4762 C   0  0  0  0  0
    8.9946   -1.7931    8.6141 C   0  0  0  0  0
    8.3003   -2.5321    9.5678 C   0  0  0  0  0
    7.3963   -1.8935   10.4073 C   0  0  0  0  0
    7.1529   -0.5198   10.2938 C   0  0  0  0  0
    6.2339    0.0917   11.1634 C   0  0  0  0  0
    5.9551    1.4524   11.0750 C   0  0  0  0  0
    6.5856    2.2183   10.1069 C   0  0  0  0  0
    7.5067    1.6252    9.2371 C   0  0  0  0  0
    7.8357    0.2505    9.3097 C   0  0  0  0  0
    8.8998    0.9117    6.3881 N   0  0  0  0  0
    9.4917    1.3395    5.2161 C   0  0  0  0  0
   10.7040    1.3338    5.0366 O   0  0  0  0  0
    8.4926    1.8063    4.1763 C   0  0  0  0  0
    9.1230    2.2904    2.8755 C   0  0  0  0  0
   10.0924    3.4396    3.0756 C   0  0  0  0  0
    9.8743    4.3723    3.8434 O   0  0  0  0  0
   11.1995    3.3687    2.2372 N   0  0  0  0  0
   11.3940    2.1175    1.5138 C   0  0  0  0  0
   10.0101    1.0119    1.9533 S   0  0  0  0  0
   11.3855    2.3016    0.0026 C   0  0  0  0  0
   12.2054    1.5326   -0.8444 C   0  0  0  0  0
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   11.0813    2.6744   -4.5086 Cl  0  0  0  0  0
   13.3427    0.3853   -0.2331 Cl  0  0  0  0  0
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   14.5000    3.7072    1.5904 O   0  0  0  0  0
   13.1093    5.0990    0.4122 N   0  0  0  0  0
   13.9986    5.1648   -0.7321 C   0  0  0  0  0
   13.5072    6.1504   -1.7865 C   0  0  0  0  0
   14.4913    6.2189   -2.9620 C   0  0  0  0  0
   14.1352    7.2566   -3.9433 N   0  0  0  0  0
   15.2554    7.5481   -4.8560 C   0  0  0  0  0
   15.5203    6.4478   -5.8872 C   0  0  0  0  0
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   13.0851    5.8444   -5.7463 C   0  0  0  0  0
   12.9182    6.9641   -4.7165 C   0  0  0  0  0
   11.4078    1.6499    7.4244 H   0  0  0  0  0
   11.1786    0.8156    8.9622 H   0  0  0  0  0
   10.1483    2.1847    8.5197 H   0  0  0  0  0
   10.3122   -0.4406    6.9635 H   0  0  0  0  0
    9.7141   -2.3126    7.9835 H   0  0  0  0  0
    8.4760   -3.5996    9.6653 H   0  0  0  0  0
    6.8768   -2.4858   11.1592 H   0  0  0  0  0
    5.7256   -0.4951   11.9262 H   0  0  0  0  0
    5.2475    1.9099   11.7606 H   0  0  0  0  0
    6.3698    3.2807   10.0254 H   0  0  0  0  0
    7.9669    2.2710    8.4945 H   0  0  0  0  0
    7.8946    0.8045    6.4245 H   0  0  0  0  0
    7.9143    2.6237    4.6258 H   0  0  0  0  0
    7.7947    0.9845    3.9708 H   0  0  0  0  0
    8.3292    2.6633    2.2168 H   0  0  0  0  0
   12.3186    1.6703    1.8871 H   0  0  0  0  0
   12.7492    1.0468   -2.8781 H   0  0  0  0  0
    9.6666    4.0057   -2.4266 H   0  0  0  0  0
    9.7987    3.7937    0.0135 H   0  0  0  0  0
   12.8017    3.8194    3.4830 H   0  0  0  0  0
   11.9948    5.2266    2.8015 H   0  0  0  0  0
   12.1392    5.3657    0.2952 H   0  0  0  0  0
   14.0758    4.1564   -1.1544 H   0  0  0  0  0
   14.9938    5.4469   -0.3693 H   0  0  0  0  0
   13.3913    7.1439   -1.3351 H   0  0  0  0  0
   12.5140    5.8368   -2.1272 H   0  0  0  0  0
   14.5838    5.2306   -3.4268 H   0  0  0  0  0
   15.4773    6.4584   -2.5424 H   0  0  0  0  0
   16.1705    7.7491   -4.2852 H   0  0  0  0  0
   15.0341    8.4848   -5.3848 H   0  0  0  0  0
   16.3096    6.7718   -6.5752 H   0  0  0  0  0
   15.8896    5.5440   -5.3885 H   0  0  0  0  0
   14.0128    6.9613   -7.3359 H   0  0  0  0  0
   14.4369    5.2508   -7.3250 H   0  0  0  0  0
   12.1657    5.7483   -6.3356 H   0  0  0  0  0
   13.2359    4.8847   -5.2395 H   0  0  0  0  0
   12.6224    7.8821   -5.2422 H   0  0  0  0  0
   12.0746    6.7366   -4.0567 H   0  0  0  0  0
  1  2  1  0  0  0
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  3  4  2  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL42334

>  <PubChem CID>
44288959

>  <Formula>
C33H38Cl2N4O3S

>  <Molecular Weight>
641.652000

>  <IUPAC Name>
2-[(2R,5R)-2-(2,4-dichlorophenyl)-4-oxo-3-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]-1,3-thiazolidin-5-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC(=O)CC3C(=O)N(C(S3)C4=C(C=C(C=C4)Cl)Cl)CC(=O)NCCCN5CCCCC5

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)C[C@@H]3C(=O)N([C@H](S3)C4=C(C=C(C=C4)Cl)Cl)CC(=O)NCCCN5CCCCC5

>  <InChI Std. ID>
InChI=1S/C33H38Cl2N4O3S/c1-22(25-12-7-10-23-9-3-4-11-26(23)25)37-30(40)20-29-32(42)39(33(43-29)27-14-13-24(34)19-28(27)35)21-31(41)36-15-8-18-38-16-5-2-6-17-38/h3-4,7,9-14,19,22,29,33H,2,5-6,8,15-18,20-21H2,1H3,(H,36,41)(H,37,40)/t22-,29-,33-/m1/s1

>  <InChI Key>
COUJFDKQCHWQLT-PCLMVKJGSA-N

