
 CHEMBL3621353

 72 70  0  0  0  0  0  0  0  0999 V2000
    3.4826    4.5180   -1.2148 C   0  0  0  0  0
    4.8673    5.1290   -1.3609 C   0  0  0  0  0
    5.9870    4.2459   -0.8054 C   0  0  0  0  0
    6.0792    2.8817   -1.4936 C   0  0  0  0  0
    7.2192    2.0040   -0.9638 C   0  0  0  0  0
    8.6276    2.5939   -1.1022 C   0  0  0  0  0
    8.9877    2.9271   -2.5541 C   0  0  0  0  0
   10.3981    3.4933   -2.7428 C   0  0  0  0  0
   10.6271    4.7994   -2.0318 C   0  0  0  0  0
   11.8300    5.1921   -1.5863 C   0  0  0  0  0
   12.0812    6.4853   -0.8630 C   0  0  0  0  0
   12.5051    7.6100   -1.8106 C   0  0  0  0  0
   12.8127    8.9272   -1.0849 C   0  0  0  0  0
   11.6537    9.5228   -0.2732 C   0  0  0  0  0
   10.4220    9.8465   -1.1274 C   0  0  0  0  0
    9.2702   10.4728   -0.3395 C   0  0  0  0  0
    8.6659    9.5278    0.6959 C   0  0  0  0  0
    7.4372   10.1444    1.3344 C   0  0  0  0  0
    7.4277   11.2429    1.8619 O   0  0  0  0  0
    6.4266    9.2411    1.3358 O   0  0  0  0  0
    5.1992    9.6513    1.9774 C   0  0  0  0  0
    5.1323    9.1186    3.4190 C   0  0  0  0  0
    6.2300    9.7254    4.3010 C   0  0  0  0  0
    6.2089    9.2730    5.7637 C   0  0  0  0  0
    6.4722    7.4827    5.9154 P   0  0  0  0  0
    7.8174    7.1032    5.3354 O   0  0  0  0  0
    6.5311    7.2519    7.5044 O   0  0  0  0  0
    5.2690    6.7363    5.3947 O   0  0  0  0  0
    7.6674   10.2673    6.6743 Br  0  0  0  0  0
    3.8516    9.4112    3.9732 O   0  0  0  0  0
    8.6620    6.7474    3.6617 Na  0  0  0  0  0
    2.7199    5.2317   -1.5365 H   0  0  0  0  0
    3.2812    4.2468   -0.1746 H   0  0  0  0  0
    3.3735    3.6212   -1.8347 H   0  0  0  0  0
    4.8855    6.0889   -0.8321 H   0  0  0  0  0
    5.0585    5.3467   -2.4188 H   0  0  0  0  0
    5.8419    4.1039    0.2729 H   0  0  0  0  0
    6.9292    4.7935   -0.9286 H   0  0  0  0  0
    6.1773    3.0180   -2.5776 H   0  0  0  0  0
    5.1466    2.3292   -1.3407 H   0  0  0  0  0
    7.1835    1.0414   -1.4915 H   0  0  0  0  0
    7.0337    1.7818    0.0931 H   0  0  0  0  0
    9.3476    1.8630   -0.7102 H   0  0  0  0  0
    8.7160    3.4811   -0.4685 H   0  0  0  0  0
    8.8995    2.0133   -3.1577 H   0  0  0  0  0
    8.2706    3.6446   -2.9647 H   0  0  0  0  0
   10.5473    3.6639   -3.8138 H   0  0  0  0  0
   11.1356    2.7492   -2.4236 H   0  0  0  0  0
    9.7661    5.4595   -1.9114 H   0  0  0  0  0
   12.6952    4.5500   -1.7428 H   0  0  0  0  0
   12.8628    6.3170   -0.1161 H   0  0  0  0  0
   11.1772    6.7690   -0.3110 H   0  0  0  0  0
   11.7292    7.7755   -2.5699 H   0  0  0  0  0
   13.4034    7.3043   -2.3607 H   0  0  0  0  0
   13.1419    9.6649   -1.8253 H   0  0  0  0  0
   13.6608    8.7672   -0.4099 H   0  0  0  0  0
   12.0078   10.4455    0.2069 H   0  0  0  0  0
   11.3914    8.8392    0.5419 H   0  0  0  0  0
   10.0546    8.9416   -1.6194 H   0  0  0  0  0
   10.7172   10.5437   -1.9186 H   0  0  0  0  0
    8.4862   10.7638   -1.0467 H   0  0  0  0  0
    9.6052   11.3986    0.1473 H   0  0  0  0  0
    9.3790    9.2940    1.4980 H   0  0  0  0  0
    8.3957    8.5799    0.2173 H   0  0  0  0  0
    4.3749    9.2232    1.3950 H   0  0  0  0  0
    5.0558   10.7392    1.9352 H   0  0  0  0  0
    5.2453    8.0290    3.3574 H   0  0  0  0  0
    6.1454   10.8158    4.2665 H   0  0  0  0  0
    7.2062    9.4541    3.8770 H   0  0  0  0  0
    5.2947    9.5743    6.2749 H   0  0  0  0  0
    6.5704    6.2986    7.7125 H   0  0  0  0  0
    3.6487    8.6741    4.5885 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 16 62  1  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 17 64  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 65  1  0  0  0
 21 66  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 67  1  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 23 69  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 70  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 71  1  0  0  0
 30 72  1  0  0  0
M  CHG  2  28  -1  31   1
M  END

>  <Chemical Name>
CHEMBL3621353

>  <PubChem CID>
122191108

>  <Formula>
C22H41BrNaO6P

>  <Molecular Weight>
535.432000

>  <IUPAC Name>
sodium;[(3S)-1-bromo-3-hydroxy-4-[(Z)-octadec-9-enoyl]oxybutyl]-hydroxyphosphinate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(CC(P(=O)(O)[O-])Br)O.[Na+]

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CC(P(=O)(O)[O-])Br)O.[Na+]

>  <InChI Std. ID>
InChI=1S/C22H42BrO6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)29-19-20(24)18-21(23)30(26,27)28;/h9-10,20-21,24H,2-8,11-19H2,1H3,(H2,26,27,28);/q;+1/p-1/b10-9-;/t20-,21?;/m0./s1

>  <InChI Key>
YSWFDTRXGWWOEH-ILEFDEQDSA-M

