
 CHEMBL187402

 48 47  0  0  0  0  0  0  0  0999 V2000
    7.3790   -2.4493    1.5075 C   0  0  0  0  0
    6.2316   -1.4969    1.2095 C   0  0  0  0  0
    6.6775   -0.0398    1.3163 C   0  0  0  0  0
    5.5404    0.9206    0.9621 C   0  0  0  0  0
    5.9997    2.3468    1.0556 C   0  0  0  0  0
    6.3347    3.0897   -0.0098 C   0  0  0  0  0
    6.8374    4.5009    0.0800 C   0  0  0  0  0
    8.3593    4.5420   -0.0655 C   0  0  0  0  0
    8.8877    5.9759   -0.0213 C   0  0  0  0  0
   10.4168    6.0027   -0.0677 C   0  0  0  0  0
   10.9466    7.4362   -0.0445 C   0  0  0  0  0
   12.4756    7.4665   -0.0400 C   0  0  0  0  0
   12.9978    8.9012   -0.0066 C   0  0  0  0  0
   14.5191    8.9501    0.0450 C   0  0  0  0  0
   14.9174   10.3122    0.1156 O   0  0  0  0  0
   16.4844   10.6552    0.0142 P   0  0  0  0  0
   17.7008    9.8040    1.2292 S   0  0  0  0  0
   16.7681   10.4394   -1.5467 O   0  0  0  0  0
   16.4491   12.2554    0.0788 O   0  0  0  0  0
    7.0417   -3.4878    1.4280 H   0  0  0  0  0
    7.7667   -2.2935    2.5198 H   0  0  0  0  0
    8.2022   -2.3052    0.7991 H   0  0  0  0  0
    5.4117   -1.6880    1.9106 H   0  0  0  0  0
    5.8523   -1.6989    0.2013 H   0  0  0  0  0
    7.5259    0.1315    0.6416 H   0  0  0  0  0
    7.0334    0.1626    2.3340 H   0  0  0  0  0
    4.6945    0.7769    1.6458 H   0  0  0  0  0
    5.1687    0.7025   -0.0473 H   0  0  0  0  0
    6.0810    2.7669    2.0563 H   0  0  0  0  0
    6.2731    2.6603   -1.0086 H   0  0  0  0  0
    6.5415    4.9551    1.0342 H   0  0  0  0  0
    6.3625    5.0942   -0.7110 H   0  0  0  0  0
    8.6594    4.0712   -1.0097 H   0  0  0  0  0
    8.8192    3.9585    0.7422 H   0  0  0  0  0
    8.5416    6.4692    0.8950 H   0  0  0  0  0
    8.4812    6.5421   -0.8677 H   0  0  0  0  0
   10.7686    5.4944   -0.9736 H   0  0  0  0  0
   10.8175    5.4486    0.7904 H   0  0  0  0  0
   10.5684    7.9526    0.8459 H   0  0  0  0  0
   10.5700    7.9806   -0.9186 H   0  0  0  0  0
   12.8592    6.9551   -0.9315 H   0  0  0  0  0
   12.8506    6.9189    0.8334 H   0  0  0  0  0
   12.5895    9.4322    0.8628 H   0  0  0  0  0
   12.6454    9.4535   -0.8872 H   0  0  0  0  0
   14.9487    8.4879   -0.8497 H   0  0  0  0  0
   14.8832    8.4207    0.9304 H   0  0  0  0  0
   16.1465   10.8891   -2.1420 H   0  0  0  0  0
   15.7210   12.6636   -0.4175 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  2  0  0  0
  5 29  1  0  0  0
  6  7  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 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  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 47  1  0  0  0
 19 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL187402

>  <PubChem CID>
11220562

>  <Formula>
C14H29O3PS

>  <Molecular Weight>
308.417000

>  <IUPAC Name>
dihydroxy-sulfanylidene-[(E)-tetradec-9-enoxy]-$l^{5}-phosphane

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC=CCCCCCCCCOP(=S)(O)O

>  <Isomeric SMILES>
CCCC/C=C/CCCCCCCCOP(=S)(O)O

>  <InChI Std. ID>
InChI=1S/C14H29O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(15,16)19/h5-6H,2-4,7-14H2,1H3,(H2,15,16,19)/b6-5+

>  <InChI Key>
JIUMNBPJJCCLAG-AATRIKPKSA-N

