
 CHEMBL3577143

 80 79  0  0  0  0  0  0  0  0999 V2000
   12.2298   -4.3639    2.6068 C   0  0  0  0  0
   11.1935   -3.4046    2.0440 C   0  0  0  0  0
   11.6146   -1.9483    2.2379 C   0  0  0  0  0
   10.5704   -0.9885    1.6658 C   0  0  0  0  0
   10.9981    0.4689    1.8431 C   0  0  0  0  0
    9.9704    1.4268    1.2387 C   0  0  0  0  0
   10.4104    2.8824    1.3986 C   0  0  0  0  0
    9.4222    3.8399    0.7313 C   0  0  0  0  0
    9.8757    5.2635    0.8807 C   0  0  0  0  0
   10.3541    6.0034   -0.1317 C   0  0  0  0  0
   10.8277    7.4196    0.0201 C   0  0  0  0  0
   12.3450    7.5118   -0.1535 C   0  0  0  0  0
   12.8301    8.9535   -0.0030 C   0  0  0  0  0
   14.3515    9.0519   -0.1322 C   0  0  0  0  0
   14.8171   10.4997    0.0212 C   0  0  0  0  0
   16.3367   10.6245   -0.0850 C   0  0  0  0  0
   16.7670   12.0765    0.0760 C   0  0  0  0  0
   18.2642   12.2203    0.0155 C   0  0  0  0  0
   18.9836   12.3270    0.9973 O   0  0  0  0  0
   18.6896   12.2274   -1.2790 O   0  0  0  0  0
   20.0882   12.5180   -1.4662 C   0  0  0  0  0
   20.3262   14.0114   -1.6835 C   0  0  0  0  0
   19.5010   14.5765   -2.8353 C   0  0  0  0  0
   19.7359   15.9758   -2.9837 O   0  0  0  0  0
   18.6350   16.7933   -3.8079 P   0  0  0  0  0
   18.1582   16.1452   -5.0641 O   0  0  0  0  0
   17.4973   17.0045   -2.6997 O   0  0  0  0  0
   19.2240   18.2757   -3.9536 O   0  0  0  0  0
   18.5886   19.1179   -4.9027 C   0  0  0  0  0
   19.2366   20.5070   -4.9119 C   0  0  0  0  0
   20.6094   20.4187   -5.5997 C   0  0  0  0  0
   21.6072   19.9266   -5.0950 O   0  0  0  0  0
   20.6261   20.9290   -6.8558 O   0  0  0  0  0
   18.3523   21.4968   -5.5706 N   0  0  0  0  0
   20.0274   14.6941   -0.5457 F   0  0  0  0  0
   21.6494   14.2129   -1.9220 F   0  0  0  0  0
   11.9096   -5.3994    2.4546 H   0  0  0  0  0
   12.3688   -4.2055    3.6810 H   0  0  0  0  0
   13.1971   -4.2312    2.1116 H   0  0  0  0  0
   10.2315   -3.5832    2.5382 H   0  0  0  0  0
   11.0537   -3.6127    0.9768 H   0  0  0  0  0
   12.5798   -1.7770    1.7459 H   0  0  0  0  0
   11.7558   -1.7442    3.3062 H   0  0  0  0  0
    9.6072   -1.1517    2.1643 H   0  0  0  0  0
   10.4230   -1.2005    0.5997 H   0  0  0  0  0
   11.9717    0.6258    1.3625 H   0  0  0  0  0
   11.1253    0.6889    2.9101 H   0  0  0  0  0
    8.9980    1.2811    1.7243 H   0  0  0  0  0
    9.8389    1.1974    0.1744 H   0  0  0  0  0
   11.4058    3.0136    0.9548 H   0  0  0  0  0
   10.5021    3.1227    2.4656 H   0  0  0  0  0
    8.4302    3.7375    1.1869 H   0  0  0  0  0
    9.3117    3.5798   -0.3284 H   0  0  0  0  0
    9.8129    5.6898    1.8801 H   0  0  0  0  0
   10.4233    5.5734   -1.1291 H   0  0  0  0  0
   10.5425    7.8196    1.0008 H   0  0  0  0  0
   10.3245    8.0387   -0.7321 H   0  0  0  0  0
   12.6331    7.1290   -1.1408 H   0  0  0  0  0
   12.8415    6.8787    0.5932 H   0  0  0  0  0
   12.5210    9.3443    0.9743 H   0  0  0  0  0
   12.3546    9.5811   -0.7666 H   0  0  0  0  0
   14.6661    8.6636   -1.1083 H   0  0  0  0  0
   14.8274    8.4282    0.6343 H   0  0  0  0  0
   14.4860   10.8884    0.9921 H   0  0  0  0  0
   14.3444   11.1188   -0.7513 H   0  0  0  0  0
   16.6765   10.2392   -1.0541 H   0  0  0  0  0
   16.8176   10.0080    0.6846 H   0  0  0  0  0
   16.4321   12.4757    1.0409 H   0  0  0  0  0
   16.3196   12.7151   -0.6948 H   0  0  0  0  0
   20.4166   11.9601   -2.3504 H   0  0  0  0  0
   20.6936   12.1470   -0.6310 H   0  0  0  0  0
   18.4337   14.4191   -2.6476 H   0  0  0  0  0
   19.7761   14.0889   -3.7760 H   0  0  0  0  0
   17.8727   17.4161   -1.8995 H   0  0  0  0  0
   17.5309   19.1973   -4.6242 H   0  0  0  0  0
   18.6506   18.6557   -5.8950 H   0  0  0  0  0
   19.4191   20.8553   -3.8888 H   0  0  0  0  0
   19.7536   21.2862   -7.0998 H   0  0  0  0  0
   17.9063   21.1707   -6.4227 H   0  0  0  0  0
   18.7877   22.4128   -5.6618 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 14 63  1  0  0  0
 15 16  1  0  0  0
 15 64  1  0  0  0
 15 65  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 17 69  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 70  1  0  0  0
 21 71  1  0  0  0
 22 36  1  0  0  0
 22 35  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 72  1  0  0  0
 23 73  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 74  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 75  1  0  0  0
 29 76  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 30 77  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 78  1  0  0  0
 34 79  1  0  0  0
 34 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577143

>  <PubChem CID>
122177495

>  <Formula>
C24H44F2NO8P

>  <Molecular Weight>
543.586000

>  <IUPAC Name>
(2S)-2-amino-3-[[2,2-difluoro-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)(F)F

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](C(=O)O)N)(F)F

>  <InChI Std. ID>
InChI=1S/C24H44F2NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)33-19-24(25,26)20-35-36(31,32)34-18-21(27)23(29)30/h9-10,21H,2-8,11-20,27H2,1H3,(H,29,30)(H,31,32)/b10-9-/t21-/m0/s1

>  <InChI Key>
LHORUJHJKOSXDJ-YUQDSPFASA-N

