
 CHEMBL3621957

 72 71  0  0  0  0  0  0  0  0999 V2000
   13.2732   -4.0123   -5.2214 C   0  0  0  0  0
   12.1363   -3.0025   -5.2265 C   0  0  0  0  0
   12.6448   -1.5889   -4.9483 C   0  0  0  0  0
   11.5012   -0.5720   -4.9460 C   0  0  0  0  0
   12.0177    0.8316   -4.6247 C   0  0  0  0  0
   10.8785    1.8525   -4.5583 C   0  0  0  0  0
   11.3591    3.2854   -4.2981 C   0  0  0  0  0
   12.0940    3.4405   -2.9636 C   0  0  0  0  0
   12.5128    4.8592   -2.7033 C   0  0  0  0  0
   12.6035    5.3850   -1.4712 C   0  0  0  0  0
   13.1474    6.7599   -1.2066 C   0  0  0  0  0
   12.5025    7.4223    0.0140 C   0  0  0  0  0
   13.0359    8.8366    0.2810 C   0  0  0  0  0
   14.5362    8.8621    0.5895 C   0  0  0  0  0
   15.0267   10.2647    0.9602 C   0  0  0  0  0
   16.5421   10.3280    1.1989 C   0  0  0  0  0
   16.9931    9.4538    2.3650 C   0  0  0  0  0
   18.4734    9.5807    2.6537 C   0  0  0  0  0
   19.2803    8.7220    2.3110 O   0  0  0  0  0
   18.8162   10.7094    3.3540 N   0  0  0  0  0
   20.1650   10.9294    3.8785 C   0  0  0  0  0
   20.7245   12.3005    3.4330 C   0  0  0  0  0
   20.7231   12.4678    1.9764 N   0  0  0  0  0
   20.1580   10.7950    5.4093 C   0  0  0  0  0
   19.3194   11.7892    5.9897 O   0  0  0  0  0
   19.2009   11.7687    7.5820 P   0  0  0  0  0
   18.8063   10.4854    8.2225 O   0  0  0  0  0
   20.5431   12.4356    8.1205 O   0  0  0  0  0
   18.1530   12.9274    7.9112 O   0  0  0  0  0
   12.8886   -5.0174   -5.4206 H   0  0  0  0  0
   13.7792   -4.0285   -4.2507 H   0  0  0  0  0
   14.0140   -3.7728   -5.9909 H   0  0  0  0  0
   11.3987   -3.2888   -4.4675 H   0  0  0  0  0
   11.6311   -3.0327   -6.1987 H   0  0  0  0  0
   13.3851   -1.3070   -5.7069 H   0  0  0  0  0
   13.1552   -1.5697   -3.9775 H   0  0  0  0  0
   10.7508   -0.8657   -4.2020 H   0  0  0  0  0
   11.0057   -0.5694   -5.9242 H   0  0  0  0  0
   12.7452    1.1400   -5.3852 H   0  0  0  0  0
   12.5449    0.7962   -3.6653 H   0  0  0  0  0
   10.1672    1.5606   -3.7762 H   0  0  0  0  0
   10.3281    1.8404   -5.5073 H   0  0  0  0  0
   10.4884    3.9532   -4.3174 H   0  0  0  0  0
   12.0138    3.6001   -5.1209 H   0  0  0  0  0
   13.0061    2.8339   -2.9750 H   0  0  0  0  0
   11.4591    3.0711   -2.1492 H   0  0  0  0  0
   12.8249    5.4504   -3.5622 H   0  0  0  0  0
   12.3487    4.7747   -0.6071 H   0  0  0  0  0
   13.0120    7.4026   -2.0850 H   0  0  0  0  0
   14.2242    6.6503   -1.0388 H   0  0  0  0  0
   12.6682    6.8015    0.9040 H   0  0  0  0  0
   11.4158    7.4790   -0.1295 H   0  0  0  0  0
   12.4860    9.2556    1.1332 H   0  0  0  0  0
   12.8229    9.4785   -0.5820 H   0  0  0  0  0
   15.1052    8.5149   -0.2796 H   0  0  0  0  0
   14.7331    8.1651    1.4109 H   0  0  0  0  0
   14.5005   10.6162    1.8560 H   0  0  0  0  0
   14.7741   10.9603    0.1502 H   0  0  0  0  0
   16.8225   11.3717    1.3854 H   0  0  0  0  0
   17.0726   10.0273    0.2866 H   0  0  0  0  0
   16.7981    8.3955    2.1621 H   0  0  0  0  0
   16.4367    9.7111    3.2744 H   0  0  0  0  0
   18.1123   11.4018    3.5745 H   0  0  0  0  0
   20.8262   10.1478    3.4838 H   0  0  0  0  0
   21.7515   12.4038    3.8016 H   0  0  0  0  0
   20.1347   13.1166    3.8642 H   0  0  0  0  0
   21.0642   11.6141    1.5312 H   0  0  0  0  0
   21.3637   13.2144    1.7125 H   0  0  0  0  0
   21.1735   10.9096    5.8045 H   0  0  0  0  0
   19.7825    9.8063    5.6970 H   0  0  0  0  0
   20.5439   13.3922    7.9384 H   0  0  0  0  0
   17.3387   12.5322    8.2778 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 71  1  0  0  0
 29 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3621957

>  <PubChem CID>
10410675

>  <Formula>
C21H43N2O5P

>  <Molecular Weight>
434.558000

>  <IUPAC Name>
[(2R)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CN)COP(=O)(O)O

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

>  <InChI Std. ID>
InChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20H,2-8,11-19,22H2,1H3,(H,23,24)(H2,25,26,27)/b10-9-/t20-/m1/s1

>  <InChI Key>
PCWJRPGQHNDFDW-GDCKJWNLSA-N

