
 CHEMBL331661

 69 68  0  0  0  0  0  0  0  0999 V2000
   11.5627    6.8114  -11.7476 C   0  0  0  0  0
   11.9320    6.7337  -10.2753 C   0  0  0  0  0
   13.2356    7.4789   -9.9819 C   0  0  0  0  0
   13.5676    7.5410   -8.4879 C   0  0  0  0  0
   13.8343    6.1659   -7.8705 C   0  0  0  0  0
   14.2267    6.2309   -6.3923 C   0  0  0  0  0
   13.1030    6.7626   -5.4965 C   0  0  0  0  0
   13.4862    6.6601   -4.0184 C   0  0  0  0  0
   12.4908    7.1862   -3.0190 C   0  0  0  0  0
   11.2667    7.6904   -3.2579 C   0  0  0  0  0
   10.2959    8.2214   -2.2315 C   0  0  0  0  0
   10.7903    8.2153   -0.7812 C   0  0  0  0  0
    9.7448    8.7719    0.1862 C   0  0  0  0  0
   10.2828    8.9304    1.6122 C   0  0  0  0  0
   10.6681    7.6080    2.2848 C   0  0  0  0  0
   11.1467    7.8517    3.7176 C   0  0  0  0  0
   11.5957    6.5646    4.4097 C   0  0  0  0  0
   12.0639    6.8380    5.8298 C   0  0  0  0  0
   11.7481    7.8430    6.4570 O   0  0  0  0  0
   12.8451    5.8305    6.3546 N   0  0  0  0  0
   13.3553    5.8721    7.7143 C   0  0  0  0  0
   14.8791    5.9585    7.7254 C   0  0  0  0  0
   15.4520    6.3037    9.0967 C   0  0  0  0  0
   15.2572    5.1060   10.3908 P   0  0  0  0  0
   15.9312    5.3726   11.6933 O   0  0  0  0  0
   13.6867    4.8697   10.5798 O   0  0  0  0  0
   15.7058    3.6983    9.7731 O   0  0  0  0  0
   10.6491    6.2396  -11.9376 H   0  0  0  0  0
   12.3592    6.3983  -12.3741 H   0  0  0  0  0
   11.3848    7.8473  -12.0529 H   0  0  0  0  0
   12.0272    5.6789   -9.9975 H   0  0  0  0  0
   11.1166    7.1567   -9.6770 H   0  0  0  0  0
   13.1550    8.5068  -10.3571 H   0  0  0  0  0
   14.0636    7.0081  -10.5252 H   0  0  0  0  0
   12.7437    8.0409   -7.9673 H   0  0  0  0  0
   14.4556    8.1713   -8.3552 H   0  0  0  0  0
   14.6458    5.6770   -8.4236 H   0  0  0  0  0
   12.9520    5.5244   -7.9684 H   0  0  0  0  0
   15.1228    6.8519   -6.2731 H   0  0  0  0  0
   14.4975    5.2186   -6.0667 H   0  0  0  0  0
   12.1858    6.1910   -5.6841 H   0  0  0  0  0
   12.8971    7.8100   -5.7445 H   0  0  0  0  0
   14.4286    7.1998   -3.8601 H   0  0  0  0  0
   13.6812    5.6090   -3.7714 H   0  0  0  0  0
   12.8527    7.1338   -1.9948 H   0  0  0  0  0
   10.9003    7.7410   -4.2815 H   0  0  0  0  0
    9.3740    7.6310   -2.3016 H   0  0  0  0  0
   10.0373    9.2485   -2.5174 H   0  0  0  0  0
   11.7056    8.8151   -0.7031 H   0  0  0  0  0
   11.0401    7.1883   -0.4913 H   0  0  0  0  0
    8.8598    8.1248    0.1925 H   0  0  0  0  0
    9.4161    9.7575   -0.1660 H   0  0  0  0  0
    9.5138    9.4285    2.2154 H   0  0  0  0  0
   11.1520    9.5998    1.5973 H   0  0  0  0  0
   11.4667    7.1137    1.7210 H   0  0  0  0  0
    9.8048    6.9318    2.2920 H   0  0  0  0  0
   10.3412    8.3232    4.2940 H   0  0  0  0  0
   11.9829    8.5619    3.7075 H   0  0  0  0  0
   12.4109    6.1009    3.8429 H   0  0  0  0  0
   10.7647    5.8512    4.4612 H   0  0  0  0  0
   13.0359    5.0095    5.7958 H   0  0  0  0  0
   13.0160    4.9499    8.1928 H   0  0  0  0  0
   12.9189    6.7199    8.2520 H   0  0  0  0  0
   15.2057    6.7275    7.0136 H   0  0  0  0  0
   15.2995    5.0089    7.3730 H   0  0  0  0  0
   15.0346    7.2581    9.4367 H   0  0  0  0  0
   16.5296    6.4674    8.9750 H   0  0  0  0  0
   13.4705    4.3887   11.4004 H   0  0  0  0  0
   15.8441    3.0172   10.4580 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
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
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 16 58  1  0  0  0
 17 18  1  0  0  0
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 17 60  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 64  1  0  0  0
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 23 24  1  0  0  0
 23 66  1  0  0  0
 23 67  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 68  1  0  0  0
 27 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331661

>  <PubChem CID>
44344023

>  <Formula>
C21H42NO4P

>  <Molecular Weight>
403.544000

>  <IUPAC Name>
3-[[(Z)-octadec-9-enoyl]amino]propylphosphonic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NCCCP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)NCCCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C21H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-27(24,25)26/h9-10H,2-8,11-20H2,1H3,(H,22,23)(H2,24,25,26)/b10-9-

>  <InChI Key>
OGYVFRIFTOYZBU-KTKRTIGZSA-N

