
 NDAXAJCKSWCWQI-UHFFFAOYSA-N

 58 59  0  0  0  0  0  0  0  0999 V2000
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    8.6708    2.0687    0.2097 C   0  0  0  0  0
    8.6103    1.0528   -0.9360 C   0  0  0  0  0
    7.1646    0.7589   -1.3488 C   0  0  0  0  0
    7.0744   -0.1744   -2.4677 N   0  0  0  0  0
    6.8341    0.2927   -3.8220 C   0  0  0  0  0
    6.3051   -1.1823   -4.7389 S   0  0  0  0  0
    7.0536   -2.3225   -3.5550 C   0  0  0  0  0
    7.2686   -1.5350   -2.2837 C   0  0  0  0  0
    7.5932   -2.0531   -1.2202 O   0  0  0  0  0
    8.0908    0.9146   -4.4502 C   0  0  0  0  0
    7.8758    1.4937   -5.8534 C   0  0  0  0  0
    9.1732    2.1066   -6.3894 C   0  0  0  0  0
    8.9689    2.7767   -7.7244 C   0  0  0  0  0
    8.7021    4.1507   -7.7931 C   0  0  0  0  0
    8.5108    4.7752   -9.0281 C   0  0  0  0  0
    8.5778    4.0282  -10.2091 C   0  0  0  0  0
    8.8266    2.6527  -10.1452 C   0  0  0  0  0
    9.0218    2.0310   -8.9094 C   0  0  0  0  0
    8.3912    4.6482  -11.5422 C   0  0  0  0  0
    8.2994    4.0549  -12.5996 O   0  0  0  0  0
    8.3615    5.9924  -11.4913 O   0  0  0  0  0
    8.0757    1.4988    1.3741 O   0  0  0  0  0
   14.5548    5.8325   -1.6326 H   0  0  0  0  0
   14.8125    4.3360   -0.7199 H   0  0  0  0  0
   14.1429    5.7667    0.0898 H   0  0  0  0  0
   12.7753    4.2000   -2.1609 H   0  0  0  0  0
   12.1080    5.6254   -1.3634 H   0  0  0  0  0
   12.0828    4.4075    0.8210 H   0  0  0  0  0
   12.7780    2.9826    0.0435 H   0  0  0  0  0
   10.8008    2.8362   -1.4688 H   0  0  0  0  0
   10.0922    4.2565   -0.7001 H   0  0  0  0  0
   10.0841    3.0488    1.5088 H   0  0  0  0  0
   10.7242    1.6164    0.7360 H   0  0  0  0  0
    8.0791    2.9550   -0.0463 H   0  0  0  0  0
    9.0942    0.1185   -0.6260 H   0  0  0  0  0
    9.1672    1.4219   -1.7997 H   0  0  0  0  0
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    7.5316    0.7187   -6.5471 H   0  0  0  0  0
    9.9443    1.3315   -6.4871 H   0  0  0  0  0
    9.5717    2.8373   -5.6739 H   0  0  0  0  0
    8.6449    4.7462   -6.8841 H   0  0  0  0  0
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    8.8745    2.0611  -11.0574 H   0  0  0  0  0
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    8.2680    6.2590  -12.4300 H   0  0  0  0  0
    8.5629    0.6845    1.5959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
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  6 27  1  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
NDAXAJCKSWCWQI-UHFFFAOYSA-N

>  <PubChem CID>
9908595

>  <Formula>
C21H31NO4S

>  <Molecular Weight>
393.542000

>  <IUPAC Name>
4-[3-[3-(3-hydroxyoctyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(CCN1C(SCC1=O)CCCC2=CC=C(C=C2)C(=O)O)O

>  <Isomeric SMILES>
CCCCCC(CCN1C(SCC1=O)CCCC2=CC=C(C=C2)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H31NO4S/c1-2-3-4-7-18(23)13-14-22-19(24)15-27-20(22)8-5-6-16-9-11-17(12-10-16)21(25)26/h9-12,18,20,23H,2-8,13-15H2,1H3,(H,25,26)

>  <InChI Key>
NDAXAJCKSWCWQI-UHFFFAOYSA-N

