
 CHEMBL344354

 42 42  0  0  0  0  0  0  0  0999 V2000
    1.6208    0.7386    0.6933 C   0  0  0  0  0
    1.4262    2.2234    0.4283 C   0  0  0  0  0
    2.5349    3.1001    1.0142 C   0  0  0  0  0
    3.9073    2.8511    0.3838 C   0  0  0  0  0
    4.9525    3.8214    0.9391 C   0  0  0  0  0
    6.3365    3.5544    0.3454 C   0  0  0  0  0
    7.3758    4.5264    0.9074 C   0  0  0  0  0
    8.7645    4.2629    0.3202 C   0  0  0  0  0
    9.7912    5.2723    0.8515 C   0  0  0  0  0
   11.2040    5.0310    0.3052 C   0  0  0  0  0
   11.2408    5.1849   -1.1521 N   0  0  0  0  0
   12.5958    5.6400   -1.5496 C   0  0  0  0  0
   13.0174    6.7435   -0.5916 C   0  0  0  0  0
   12.3640    6.2370    1.0178 S   0  0  0  0  0
   13.5921    4.4794   -1.5877 C   0  0  0  0  0
   13.3402    3.2974   -1.4044 O   0  0  0  0  0
   14.8313    4.8602   -1.9586 O   0  0  0  0  0
    0.7458    0.1781    0.3490 H   0  0  0  0  0
    1.7492    0.5429    1.7625 H   0  0  0  0  0
    2.4932    0.3478    0.1617 H   0  0  0  0  0
    0.4710    2.5334    0.8690 H   0  0  0  0  0
    1.3467    2.3941   -0.6515 H   0  0  0  0  0
    2.5927    2.9410    2.0981 H   0  0  0  0  0
    2.2562    4.1507    0.8643 H   0  0  0  0  0
    3.8397    2.9669   -0.7047 H   0  0  0  0  0
    4.2305    1.8232    0.5829 H   0  0  0  0  0
    4.9980    3.7259    2.0307 H   0  0  0  0  0
    4.6500    4.8520    0.7170 H   0  0  0  0  0
    6.2933    3.6526   -0.7462 H   0  0  0  0  0
    6.6400    2.5239    0.5660 H   0  0  0  0  0
    7.4156    4.4328    1.9994 H   0  0  0  0  0
    7.0716    5.5559    0.6820 H   0  0  0  0  0
    8.7071    4.3230   -0.7729 H   0  0  0  0  0
    9.0847    3.2450    0.5737 H   0  0  0  0  0
    9.8076    5.2073    1.9474 H   0  0  0  0  0
    9.4538    6.2868    0.5991 H   0  0  0  0  0
   11.5494    4.0310    0.5916 H   0  0  0  0  0
   11.0602    4.2724   -1.5771 H   0  0  0  0  0
   12.5393    6.0248   -2.5739 H   0  0  0  0  0
   14.0995    6.8858   -0.5280 H   0  0  0  0  0
   12.5515    7.6961   -0.8645 H   0  0  0  0  0
   15.3418    4.0219   -1.9916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL344354

>  <PubChem CID>
44361271

>  <Formula>
C13H25NO2S

>  <Molecular Weight>
259.408000

>  <IUPAC Name>
2-nonyl-1,3-thiazolidine-4-carboxylic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCC1NC(CS1)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCCC1NC(CS1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H25NO2S/c1-2-3-4-5-6-7-8-9-12-14-11(10-17-12)13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16)

>  <InChI Key>
ADAICNXXCJLEEG-UHFFFAOYSA-N

