
 CHEMBL3577142

 80 79  0  0  0  0  0  0  0  0999 V2000
   11.2271   -3.8645    3.4686 C   0  0  0  0  0
   10.2547   -2.9051    2.8014 C   0  0  0  0  0
   10.6970   -1.4521    2.9701 C   0  0  0  0  0
    9.7134   -0.4912    2.3005 C   0  0  0  0  0
   10.1700    0.9607    2.4458 C   0  0  0  0  0
    9.1986    1.9215    1.7582 C   0  0  0  0  0
    9.6795    3.3680    1.8761 C   0  0  0  0  0
    8.7476    4.3305    1.1384 C   0  0  0  0  0
    9.2676    5.7369    1.2219 C   0  0  0  0  0
    9.8186    6.3860    0.1848 C   0  0  0  0  0
   10.3838    7.7742    0.2681 C   0  0  0  0  0
   11.9096    7.7399    0.1659 C   0  0  0  0  0
   12.5040    9.1480    0.1846 C   0  0  0  0  0
   14.0313    9.1033    0.1135 C   0  0  0  0  0
   14.6237   10.5110    0.0582 C   0  0  0  0  0
   16.1496   10.4726   -0.0227 C   0  0  0  0  0
   16.7262   11.8780   -0.1375 C   0  0  0  0  0
   18.2282   11.8332   -0.2409 C   0  0  0  0  0
   18.9714   11.4457    0.6504 O   0  0  0  0  0
   18.6403   12.3083   -1.4479 O   0  0  0  0  0
   20.0606   12.3376   -1.6670 C   0  0  0  0  0
   20.6197   13.7473   -1.5088 C   0  0  0  0  0
   20.5369   14.2721   -0.0805 C   0  0  0  0  0
   20.8963   15.6506   -0.0670 O   0  0  0  0  0
   20.7666   16.4064    1.3406 P   0  0  0  0  0
   19.5087   16.1419    2.0984 O   0  0  0  0  0
   22.1129   15.9577    2.0803 O   0  0  0  0  0
   21.0668   17.9447    1.0037 O   0  0  0  0  0
   20.8333   18.8805    2.0483 C   0  0  0  0  0
   21.0050   20.3065    1.5212 C   0  0  0  0  0
   19.7913   20.6628    0.6568 C   0  0  0  0  0
   19.6200   20.3744   -0.5168 O   0  0  0  0  0
   18.8315   21.3381    1.3316 O   0  0  0  0  0
   21.1479   21.2709    2.6446 N   0  0  0  0  0
   21.9351   13.7205   -1.8818 F   0  0  0  0  0
   10.8948   -4.8980    3.3298 H   0  0  0  0  0
   11.2938   -3.6703    4.5438 H   0  0  0  0  0
   12.2295   -3.7692    3.0390 H   0  0  0  0  0
    9.2574   -3.0440    3.2347 H   0  0  0  0  0
   10.1825   -3.1504    1.7354 H   0  0  0  0  0
   11.6949   -1.3199    2.5343 H   0  0  0  0  0
   10.7764   -1.2120    4.0374 H   0  0  0  0  0
    8.7192   -0.6108    2.7478 H   0  0  0  0  0
    9.6221   -0.7422    1.2367 H   0  0  0  0  0
   11.1694    1.0749    2.0082 H   0  0  0  0  0
   10.2516    1.2177    3.5089 H   0  0  0  0  0
    8.2026    1.8261    2.2072 H   0  0  0  0  0
    9.1044    1.6509    0.6994 H   0  0  0  0  0
   10.6933    3.4482    1.4627 H   0  0  0  0  0
    9.7436    3.6488    2.9351 H   0  0  0  0  0
    7.7436    4.2977    1.5776 H   0  0  0  0  0
    8.6452    4.0193    0.0915 H   0  0  0  0  0
    9.2023    6.2232    2.1931 H   0  0  0  0  0
    9.8931    5.8919   -0.7822 H   0  0  0  0  0
   10.0855    8.2608    1.2046 H   0  0  0  0  0
    9.9627    8.3723   -0.5487 H   0  0  0  0  0
   12.2104    7.2304   -0.7586 H   0  0  0  0  0
   12.3216    7.1573    0.9999 H   0  0  0  0  0
   12.1942    9.6693    1.0985 H   0  0  0  0  0
   12.1112    9.7208   -0.6642 H   0  0  0  0  0
   14.3423    8.5403   -0.7749 H   0  0  0  0  0
   14.4247    8.5707    0.9880 H   0  0  0  0  0
   14.3171   11.0760    0.9469 H   0  0  0  0  0
   14.2236   11.0404   -0.8152 H   0  0  0  0  0
   16.4634    9.8752   -0.8879 H   0  0  0  0  0
   16.5558    9.9738    0.8662 H   0  0  0  0  0
   16.4673   12.4901    0.7338 H   0  0  0  0  0
   16.3131   12.3872   -1.0164 H   0  0  0  0  0
   20.2295   12.0034   -2.6970 H   0  0  0  0  0
   20.6020   11.6243   -1.0341 H   0  0  0  0  0
   20.1061   14.4391   -2.1857 H   0  0  0  0  0
   21.2255   13.7239    0.5702 H   0  0  0  0  0
   19.5190   14.1844    0.3075 H   0  0  0  0  0
   22.8909   16.1240    1.5185 H   0  0  0  0  0
   21.5595   18.6776    2.8437 H   0  0  0  0  0
   19.8258   18.7343    2.4546 H   0  0  0  0  0
   21.8952   20.3869    0.8876 H   0  0  0  0  0
   18.1224   21.4595    0.6641 H   0  0  0  0  0
   20.2328   21.3385    3.1024 H   0  0  0  0  0
   21.2925   22.2008    2.2480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
  5 45  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  2  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
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 24 25  1  0  0  0
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 33 78  1  0  0  0
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 34 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577142

>  <PubChem CID>
122177494

>  <Formula>
C24H45FNO8P

>  <Molecular Weight>
525.595000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C24H45FNO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(25)19-33-35(30,31)34-20-22(26)24(28)29/h9-10,21-22H,2-8,11-20,26H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22-/m0/s1

>  <InChI Key>
DXUUBZLPNHDDHL-QXLPFXRRSA-N

