
 CHEMBL43092

 76 80  0  0  0  0  0  0  0  0999 V2000
    5.6994   -1.0968    8.6519 C   0  0  0  0  0
    5.2772   -0.6323   10.0577 C   0  0  0  0  0
    6.3361    0.0501   10.7362 O   0  0  0  0  0
    6.8567    1.1346    9.9577 C   0  0  0  0  0
    7.2913    0.6750    8.5587 C   0  0  0  0  0
    6.2195   -0.0027    7.7938 N   0  0  0  0  0
    5.1188    0.8869    7.3750 C   0  0  0  0  0
    5.5501    2.0217    6.4378 C   0  0  0  0  0
    4.3567    2.8518    5.9607 C   0  0  0  0  0
    3.7270    3.5676    7.0524 N   0  0  0  0  0
    2.4284    3.3504    7.4590 C   0  0  0  0  0
    1.6633    2.5561    6.9223 O   0  0  0  0  0
    2.0241    4.1611    8.6940 C   0  0  0  0  0
    2.5396    3.5609    9.9204 N   0  0  0  0  0
    1.6418    3.0382   10.9359 C   0  0  0  0  0
    2.5401    3.2955   12.5011 S   0  0  0  0  0
    4.1588    3.2091   11.6676 C   0  0  0  0  0
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    4.7010    4.2495    9.5301 O   0  0  0  0  0
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    6.8648    4.7246   16.9294 C   0  0  0  0  0
    1.2073    1.6038   10.6600 C   0  0  0  0  0
    1.6884    0.4798   11.3574 C   0  0  0  0  0
    1.2357   -0.8098   11.0526 C   0  0  0  0  0
    0.3049   -1.0200   10.0439 C   0  0  0  0  0
   -0.1792    0.0747    9.3415 C   0  0  0  0  0
    0.2568    1.3679    9.6464 C   0  0  0  0  0
   -1.3364   -0.1601    8.0899 Cl  0  0  0  0  0
    1.8410   -2.1534   11.9425 Cl  0  0  0  0  0
    6.4980   -1.8426    8.7579 H   0  0  0  0  0
    4.8662   -1.6100    8.1581 H   0  0  0  0  0
    5.0071   -1.5011   10.6660 H   0  0  0  0  0
    4.4000    0.0212   10.0216 H   0  0  0  0  0
    6.1067    1.9260    9.8933 H   0  0  0  0  0
    7.7158    1.5454   10.4973 H   0  0  0  0  0
    7.7164    1.5123    7.9970 H   0  0  0  0  0
    8.1142   -0.0430    8.6749 H   0  0  0  0  0
    4.6014    1.3135    8.2401 H   0  0  0  0  0
    4.3790    0.2796    6.8371 H   0  0  0  0  0
    6.0639    1.6030    5.5643 H   0  0  0  0  0
    6.2552    2.6909    6.9436 H   0  0  0  0  0
    4.7081    3.6137    5.2569 H   0  0  0  0  0
    3.6265    2.2235    5.4414 H   0  0  0  0  0
    4.3257    4.1159    7.6729 H   0  0  0  0  0
    0.9332    4.2376    8.7329 H   0  0  0  0  0
    2.4198    5.1792    8.5999 H   0  0  0  0  0
    0.7532    3.6773   10.9908 H   0  0  0  0  0
    4.4329    2.1535   11.5705 H   0  0  0  0  0
    4.9135    4.9628   12.7325 H   0  0  0  0  0
    6.0653    4.2397   11.6338 H   0  0  0  0  0
    4.4065    3.8083   14.7262 H   0  0  0  0  0
    6.7488    2.1719   15.6705 H   0  0  0  0  0
    5.0785    1.8615   16.1231 H   0  0  0  0  0
    4.2534    2.7957   18.0695 H   0  0  0  0  0
    4.3440    4.4294   19.9061 H   0  0  0  0  0
    5.9852    6.2582   19.8693 H   0  0  0  0  0
    7.8190    7.4541   18.7835 H   0  0  0  0  0
    9.4286    7.6943   16.9380 H   0  0  0  0  0
    9.4503    6.0404   15.0879 H   0  0  0  0  0
    7.8879    4.1770   15.0817 H   0  0  0  0  0
    2.4181    0.5795   12.1579 H   0  0  0  0  0
   -0.0407   -2.0226    9.8092 H   0  0  0  0  0
   -0.1524    2.1960    9.0709 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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 33 73  1  0  0  0
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 35 36  2  0  0  0
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 37 38  2  0  0  0
 37 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL43092

>  <PubChem CID>
44289278

>  <Formula>
C31H34Cl2N4O4S

>  <Molecular Weight>
629.597000

>  <IUPAC Name>
2-[(2R,5R)-2-(3,5-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=CC(=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=CC(=CC(=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C31H34Cl2N4O4S/c32-24-15-23(16-25(33)17-24)31-37(20-29(39)34-9-4-10-36-11-13-41-14-12-36)30(40)27(42-31)18-28(38)35-19-22-7-3-6-21-5-1-2-8-26(21)22/h1-3,5-8,15-17,27,31H,4,9-14,18-20H2,(H,34,39)(H,35,38)/t27-,31-/m1/s1

>  <InChI Key>
BFIDXNCLUPAVKR-DLFZDVPBSA-N

