
 CHEMBL3621958

 70 69  0  0  0  0  0  0  0  0999 V2000
   17.8275    2.4152   -4.2326 C   0  0  0  0  0
   16.4234    2.2656   -4.7964 C   0  0  0  0  0
   15.4510    1.7432   -3.7383 C   0  0  0  0  0
   14.0385    1.5972   -4.3068 C   0  0  0  0  0
   13.0422    0.9981   -3.3102 C   0  0  0  0  0
   12.7848    1.8943   -2.0952 C   0  0  0  0  0
   11.6787    1.3133   -1.2091 C   0  0  0  0  0
   11.3928    2.1524    0.0420 C   0  0  0  0  0
   10.8923    3.5332   -0.2766 C   0  0  0  0  0
   11.3043    4.6462    0.3547 C   0  0  0  0  0
   10.7995    6.0200    0.0185 C   0  0  0  0  0
   11.9542    6.9873   -0.2672 C   0  0  0  0  0
   11.4829    8.3938   -0.6547 C   0  0  0  0  0
   10.7772    8.4304   -2.0130 C   0  0  0  0  0
   10.3605    9.8513   -2.4011 C   0  0  0  0  0
    9.7479    9.9261   -3.8036 C   0  0  0  0  0
    8.4032    9.2070   -3.9157 C   0  0  0  0  0
    7.8277    9.2991   -5.3164 C   0  0  0  0  0
    8.5200    9.2836   -6.3282 O   0  0  0  0  0
    6.4518    9.3221   -5.3428 N   0  0  0  0  0
    5.6986    9.3850   -6.5938 C   0  0  0  0  0
    4.2183    9.1295   -6.3113 C   0  0  0  0  0
    5.9056   10.7098   -7.3512 C   0  0  0  0  0
    5.4804   11.8202   -6.5713 O   0  0  0  0  0
    5.5261   13.2395   -7.3041 P   0  0  0  0  0
    6.7977   13.6261   -7.9778 O   0  0  0  0  0
    4.2591   13.2419   -8.2737 O   0  0  0  0  0
    5.0788   14.2712   -6.1747 O   0  0  0  0  0
   18.5068    2.7948   -5.0017 H   0  0  0  0  0
   18.2138    1.4525   -3.8824 H   0  0  0  0  0
   17.8400    3.1166   -3.3918 H   0  0  0  0  0
   16.4499    1.5800   -5.6511 H   0  0  0  0  0
   16.0803    3.2375   -5.1696 H   0  0  0  0  0
   15.4449    2.4346   -2.8888 H   0  0  0  0  0
   15.7989    0.7724   -3.3662 H   0  0  0  0  0
   14.0726    0.9468   -5.1902 H   0  0  0  0  0
   13.6730    2.5736   -4.6491 H   0  0  0  0  0
   13.3986    0.0159   -2.9780 H   0  0  0  0  0
   12.0948    0.8283   -3.8375 H   0  0  0  0  0
   12.5039    2.8959   -2.4413 H   0  0  0  0  0
   13.6995    1.9975   -1.5016 H   0  0  0  0  0
   11.9661    0.3042   -0.8895 H   0  0  0  0  0
   10.7570    1.2064   -1.7954 H   0  0  0  0  0
   12.2944    2.1972    0.6653 H   0  0  0  0  0
   10.6215    1.6396    0.6304 H   0  0  0  0  0
   10.1502    3.6096   -1.0660 H   0  0  0  0  0
   12.0286    4.5714    1.1641 H   0  0  0  0  0
   10.2095    6.3947    0.8618 H   0  0  0  0  0
   10.1287    5.9651   -0.8435 H   0  0  0  0  0
   12.5974    6.5851   -1.0603 H   0  0  0  0  0
   12.5803    7.0709    0.6318 H   0  0  0  0  0
   12.3589    9.0526   -0.6901 H   0  0  0  0  0
   10.8192    8.7890    0.1231 H   0  0  0  0  0
    9.8885    7.7936   -1.9802 H   0  0  0  0  0
   11.4441    8.0211   -2.7811 H   0  0  0  0  0
   11.2400   10.5051   -2.3729 H   0  0  0  0  0
    9.6488   10.2443   -1.6642 H   0  0  0  0  0
   10.4575    9.5221   -4.5351 H   0  0  0  0  0
    9.6041   10.9826   -4.0657 H   0  0  0  0  0
    7.6999    9.6272   -3.1895 H   0  0  0  0  0
    8.5122    8.1382   -3.6974 H   0  0  0  0  0
    5.9508    9.4948   -4.4809 H   0  0  0  0  0
    6.0749    8.5746   -7.2310 H   0  0  0  0  0
    3.8003    9.8879   -5.6397 H   0  0  0  0  0
    4.0814    8.1557   -5.8294 H   0  0  0  0  0
    3.6358    9.1327   -7.2377 H   0  0  0  0  0
    5.3327   10.6894   -8.2850 H   0  0  0  0  0
    6.9601   10.8510   -7.6087 H   0  0  0  0  0
    4.2503   14.0435   -8.8270 H   0  0  0  0  0
    5.8462   14.5556   -5.6475 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 23 68  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 69  1  0  0  0
 28 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3621958

>  <PubChem CID>
10432221

>  <Formula>
C21H42NO5P

>  <Molecular Weight>
419.543000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H42NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-20(2)19-27-28(24,25)26/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H2,24,25,26)/b11-10-/t20-/m1/s1

>  <InChI Key>
ZKHUPQDOUPORJL-JPMGXVIASA-N

