
 CHEMBL189296

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.9199   -0.1352   -0.0130 C   0  0  0  0  0
    2.4380   -0.0835    0.0428 C   0  0  0  0  0
    2.9540    1.3540   -0.0199 C   0  0  0  0  0
    4.4823    1.3952    0.0260 C   0  0  0  0  0
    5.0067    2.8314   -0.0183 C   0  0  0  0  0
    6.5357    2.8613    0.0114 C   0  0  0  0  0
    7.0685    4.2945   -0.0160 C   0  0  0  0  0
    8.5982    4.3175   -0.0057 C   0  0  0  0  0
    9.1329    5.7502   -0.0198 C   0  0  0  0  0
   10.6626    5.7764   -0.0260 C   0  0  0  0  0
   11.1895    7.2120   -0.0234 C   0  0  0  0  0
   12.7186    7.2496   -0.0286 C   0  0  0  0  0
   13.2337    8.6871    0.0068 C   0  0  0  0  0
   14.7555    8.7447    0.0331 C   0  0  0  0  0
   15.1476   10.1080    0.1169 O   0  0  0  0  0
   16.7092   10.4628   -0.0156 P   0  0  0  0  0
   17.9604    9.5927    1.1504 S   0  0  0  0  0
   16.9551   10.2823   -1.5877 O   0  0  0  0  0
   16.6674   12.0605    0.0848 O   0  0  0  0  0
    0.5741   -1.1725    0.0388 H   0  0  0  0  0
    0.5464    0.3010   -0.9450 H   0  0  0  0  0
    0.4771    0.4127    0.8251 H   0  0  0  0  0
    2.8481   -0.6634   -0.7920 H   0  0  0  0  0
    2.7799   -0.5610    0.9683 H   0  0  0  0  0
    2.5444    1.9288    0.8197 H   0  0  0  0  0
    2.6012    1.8324   -0.9418 H   0  0  0  0  0
    4.8892    0.8293   -0.8209 H   0  0  0  0  0
    4.8354    0.9049    0.9415 H   0  0  0  0  0
    4.6101    3.3940    0.8355 H   0  0  0  0  0
    4.6469    3.3272   -0.9281 H   0  0  0  0  0
    6.9295    2.3066   -0.8490 H   0  0  0  0  0
    6.8957    2.3542    0.9149 H   0  0  0  0  0
    6.6861    4.8450    0.8522 H   0  0  0  0  0
    6.6997    4.8075   -0.9125 H   0  0  0  0  0
    8.9792    3.7743   -0.8791 H   0  0  0  0  0
    8.9681    3.7966    0.8858 H   0  0  0  0  0
    8.7597    6.2885    0.8602 H   0  0  0  0  0
    8.7536    6.2755   -0.9048 H   0  0  0  0  0
   11.0362    5.2481   -0.9114 H   0  0  0  0  0
   11.0431    5.2434    0.8538 H   0  0  0  0  0
   10.8133    7.7372    0.8631 H   0  0  0  0  0
   10.8069    7.7461   -0.9017 H   0  0  0  0  0
   13.0976    6.7437   -0.9248 H   0  0  0  0  0
   13.1025    6.7007    0.8399 H   0  0  0  0  0
   12.8372    9.2090    0.8869 H   0  0  0  0  0
   12.8641    9.2445   -0.8633 H   0  0  0  0  0
   15.1723    8.2982   -0.8758 H   0  0  0  0  0
   15.1384    8.2047    0.9043 H   0  0  0  0  0
   16.3163   10.7406   -2.1569 H   0  0  0  0  0
   15.9256   12.4758   -0.3847 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL189296

>  <PubChem CID>
11312936

>  <Formula>
C14H31O3PS

>  <Molecular Weight>
310.433000

>  <IUPAC Name>
dihydroxy-sulfanylidene-tetradecoxy-$l^{5}-phosphane

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCOP(=S)(O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOP(=S)(O)O

>  <InChI Std. ID>
InChI=1S/C14H31O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(15,16)19/h2-14H2,1H3,(H2,15,16,19)

>  <InChI Key>
BKCMZDGTQVOTOE-UHFFFAOYSA-N

