
 CHEMBL43758

 76 80  0  0  0  0  0  0  0  0999 V2000
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   -4.0355    9.8603    7.2254 C   0  0  0  0  0
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    0.6338    8.5051    6.6600 C   0  0  0  0  0
    1.1318    7.1499    6.5113 N   0  0  0  0  0
    2.4709    6.8513    6.3939 C   0  0  0  0  0
    3.3702    7.6795    6.4912 O   0  0  0  0  0
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    3.3308    4.7311    7.3797 N   0  0  0  0  0
    2.6448    4.7428    8.6636 C   0  0  0  0  0
    3.8872    4.2583    9.8958 S   0  0  0  0  0
    5.0789    3.6602    8.6674 C   0  0  0  0  0
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    0.2095    1.8625    7.9332 C   0  0  0  0  0
    1.2843    2.7469    7.8393 C   0  0  0  0  0
   -1.7725    3.1280   11.1400 Cl  0  0  0  0  0
    0.5791    5.2825   10.8974 Cl  0  0  0  0  0
   -2.6831   10.0317    8.8881 H   0  0  0  0  0
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   -4.7576    9.2915    7.8198 H   0  0  0  0  0
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   -3.5399   11.8076    5.4706 H   0  0  0  0  0
   -3.8651   13.0934    6.6328 H   0  0  0  0  0
   -1.4060   12.5736    6.5797 H   0  0  0  0  0
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   -0.4700   10.7656    5.4291 H   0  0  0  0  0
   -2.0674   10.0942    5.1488 H   0  0  0  0  0
   -0.3378    8.4527    4.7466 H   0  0  0  0  0
   -1.3573    7.9158    6.0563 H   0  0  0  0  0
    0.4033    8.6470    7.7199 H   0  0  0  0  0
    1.4086    9.2248    6.3748 H   0  0  0  0  0
    0.4700    6.3972    6.6578 H   0  0  0  0  0
    3.3881    5.2494    5.3303 H   0  0  0  0  0
    1.8059    4.8319    5.9640 H   0  0  0  0  0
    2.3511    5.7785    8.8555 H   0  0  0  0  0
    5.0066    2.5700    8.6068 H   0  0  0  0  0
    6.7298    3.8510   10.0675 H   0  0  0  0  0
    6.5566    5.2228    8.9686 H   0  0  0  0  0
    7.8365    5.2753    7.2437 H   0  0  0  0  0
    8.7281    3.2620    5.7456 H   0  0  0  0  0
    9.9728    3.3032    6.9773 H   0  0  0  0  0
   10.7818    5.6765    7.7243 H   0  0  0  0  0
   11.8402    7.7314    6.8752 H   0  0  0  0  0
   11.5870    8.3735    4.5168 H   0  0  0  0  0
   10.7234    7.9573    2.2850 H   0  0  0  0  0
    9.4365    6.5887    0.6992 H   0  0  0  0  0
    8.3294    4.5075    1.4702 H   0  0  0  0  0
    8.4979    3.8036    3.7881 H   0  0  0  0  0
   -1.5382    1.2937    9.0403 H   0  0  0  0  0
    0.1095    1.0496    7.2163 H   0  0  0  0  0
    2.0103    2.5771    7.0466 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
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 35 36  2  0  0  0
 35 40  1  0  0  0
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 36 42  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
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 40 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43758

>  <PubChem CID>
44288827

>  <Formula>
C31H34Cl2N4O4S

>  <Molecular Weight>
629.597000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCCNC(=O)CN2C(SC(C2=O)CC(=O)NCC3=CC=CC4=CC=CC=C43)C5=C(C(=CC=C5)Cl)Cl

>  <Isomeric SMILES>
C1COCCN1CCCNC(=O)CN2[C@H](S[C@@H](C2=O)CC(=O)NCC3=CC=CC4=CC=CC=C43)C5=C(C(=CC=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C31H34Cl2N4O4S/c32-25-11-4-10-24(29(25)33)31-37(20-28(39)34-12-5-13-36-14-16-41-17-15-36)30(40)26(42-31)18-27(38)35-19-22-8-3-7-21-6-1-2-9-23(21)22/h1-4,6-11,26,31H,5,12-20H2,(H,34,39)(H,35,38)/t26-,31-/m1/s1

>  <InChI Key>
DWBNDBPNTDYBBR-MXBOTTGLSA-N

