
 CHEMBL143172

 54 54  0  0  0  0  0  0  0  0999 V2000
    1.3841   -0.9721   -0.0118 C   0  0  0  0  0
    2.8787   -0.8042    0.2111 C   0  0  0  0  0
    3.3196    0.6417   -0.0150 C   0  0  0  0  0
    4.8245    0.8051    0.2048 C   0  0  0  0  0
    5.2633    2.2548   -0.0074 C   0  0  0  0  0
    6.7695    2.4174    0.2045 C   0  0  0  0  0
    7.2043    3.8701    0.0056 C   0  0  0  0  0
    8.7121    4.0339    0.2047 C   0  0  0  0  0
    9.1414    5.4885    0.0072 C   0  0  0  0  0
   10.6520    5.6553    0.1817 C   0  0  0  0  0
   11.0757    7.1106   -0.0332 C   0  0  0  0  0
   12.5951    7.2776    0.1104 C   0  0  0  0  0
   13.0548    8.7453   -0.0017 C   0  0  0  0  0
   12.8552    9.2665   -1.3467 N   0  0  0  0  0
   13.1070   10.7189   -1.4300 C   0  0  0  0  0
   14.5901   11.0255   -1.2217 C   0  0  0  0  0
   15.0945   10.5837    0.1424 C   0  0  0  0  0
   14.8238    8.8159    0.4298 S   0  0  0  0  0
   12.6839   11.2912   -2.7889 C   0  0  0  0  0
   12.6435   12.4788   -3.0703 O   0  0  0  0  0
   12.3538   10.3724   -3.7179 O   0  0  0  0  0
    1.0901   -2.0125    0.1585 H   0  0  0  0  0
    1.1079   -0.7045   -1.0367 H   0  0  0  0  0
    0.8115   -0.3404    0.6747 H   0  0  0  0  0
    3.4210   -1.4703   -0.4704 H   0  0  0  0  0
    3.1266   -1.1134    1.2331 H   0  0  0  0  0
    2.7740    1.3031    0.6691 H   0  0  0  0  0
    3.0621    0.9495   -1.0358 H   0  0  0  0  0
    5.3696    0.1508   -0.4864 H   0  0  0  0  0
    5.0839    0.4885    1.2223 H   0  0  0  0  0
    4.7217    2.9076    0.6880 H   0  0  0  0  0
    4.9990    2.5742   -1.0229 H   0  0  0  0  0
    7.3106    1.7719   -0.4980 H   0  0  0  0  0
    7.0364    2.0897    1.2165 H   0  0  0  0  0
    6.6680    4.5139    0.7134 H   0  0  0  0  0
    6.9297    4.2005   -1.0037 H   0  0  0  0  0
    9.2477    3.3926   -0.5056 H   0  0  0  0  0
    8.9891    3.7024    1.2129 H   0  0  0  0  0
    8.6156    6.1277    0.7270 H   0  0  0  0  0
    8.8494    5.8233   -0.9956 H   0  0  0  0  0
   11.1776    5.0108   -0.5333 H   0  0  0  0  0
   10.9447    5.3302    1.1874 H   0  0  0  0  0
   10.5661    7.7508    0.6972 H   0  0  0  0  0
   10.7508    7.4308   -1.0290 H   0  0  0  0  0
   13.0970    6.6594   -0.6465 H   0  0  0  0  0
   12.8866    6.8765    1.0910 H   0  0  0  0  0
   12.4965    9.3345    0.7355 H   0  0  0  0  0
   11.9083    9.0804   -1.6747 H   0  0  0  0  0
   12.4869   11.2335   -0.6848 H   0  0  0  0  0
   15.1885   10.5544   -2.0142 H   0  0  0  0  0
   14.7613   12.1049   -1.3241 H   0  0  0  0  0
   16.1672   10.7854    0.2241 H   0  0  0  0  0
   14.5960   11.1480    0.9378 H   0  0  0  0  0
   12.1949   10.8941   -4.5301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 13 18  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL143172

>  <PubChem CID>
11782043

>  <Formula>
C17H33NO2S

>  <Molecular Weight>
315.516000

>  <IUPAC Name>
2-dodecyl-1,3-thiazinane-4-carboxylic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCC1NC(CCS1)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCC1NC(CCS1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-18-15(17(19)20)13-14-21-16/h15-16,18H,2-14H2,1H3,(H,19,20)

>  <InChI Key>
AEKPADVEYLYFFD-UHFFFAOYSA-N

