
 CHEMBL360399

 93 94  0  0  0  0  0  0  0  0999 V2000
   11.6024   -4.0506    2.3307 C   0  0  0  0  0
   10.7133   -3.0702    1.5827 C   0  0  0  0  0
   11.0433   -1.6237    1.9488 C   0  0  0  0  0
   10.1426   -0.6410    1.1989 C   0  0  0  0  0
   10.4866    0.8059    1.5529 C   0  0  0  0  0
    9.5984    1.7934    0.7942 C   0  0  0  0  0
    9.9683    3.2370    1.1360 C   0  0  0  0  0
    9.1347    4.2375    0.3341 C   0  0  0  0  0
    9.5496    5.6441    0.6574 C   0  0  0  0  0
   10.2876    6.4057   -0.1647 C   0  0  0  0  0
   10.7594    7.7901    0.1725 C   0  0  0  0  0
   12.2566    7.7816    0.4860 C   0  0  0  0  0
   12.7871    9.1920    0.7407 C   0  0  0  0  0
   14.2745    9.1637    1.0988 C   0  0  0  0  0
   14.8492   10.5770    1.1881 C   0  0  0  0  0
   16.3535   10.5566    1.4742 C   0  0  0  0  0
   16.9786   11.9286    1.2318 C   0  0  0  0  0
   18.4461   11.8206    0.8910 C   0  0  0  0  0
   19.2978   11.7793    1.7801 O   0  0  0  0  0
   18.8659   11.7396   -0.4014 N   0  0  0  0  0
   18.1595   11.6976   -1.6972 C   0  0  0  0  0
   17.3555   10.3929   -1.8669 C   0  0  0  0  0
   16.9177   10.0657   -3.2735 C   0  0  0  0  0
   17.8572    9.7611   -4.2673 C   0  0  0  0  0
   17.4376    9.4223   -5.5549 C   0  0  0  0  0
   16.0793    9.3966   -5.8618 C   0  0  0  0  0
   15.1337    9.6592   -4.8739 C   0  0  0  0  0
   15.5518   10.0037   -3.5875 C   0  0  0  0  0
   15.7330    9.0352   -7.1347 O   0  0  0  0  0
   14.9340   10.0122   -7.8113 C   0  0  0  0  0
   15.8100   10.9870   -8.5574 C   0  0  0  0  0
   16.1876   10.7483   -9.8805 C   0  0  0  0  0
   17.0076   11.6700  -10.5128 C   0  0  0  0  0
   17.4765   12.7920   -9.9231 N   0  0  0  0  0
   17.1163   12.9921   -8.6377 C   0  0  0  0  0
   16.2975   12.1336   -7.9233 C   0  0  0  0  0
   17.3286   12.9635   -1.9738 C   0  0  0  0  0
   17.3154   13.2598   -3.3647 O   0  0  0  0  0
   16.6021   14.6291   -3.7769 P   0  0  0  0  0
   15.2845   14.9157   -3.1469 O   0  0  0  0  0
   17.7242   15.7396   -3.5632 O   0  0  0  0  0
   16.5150   14.5988   -5.3703 O   0  0  0  0  0
   11.3521   -5.0786    2.0508 H   0  0  0  0  0
   11.4714   -3.9515    3.4129 H   0  0  0  0  0
   12.6579   -3.8816    2.0951 H   0  0  0  0  0
    9.6641   -3.2841    1.8177 H   0  0  0  0  0
   10.8413   -3.2194    0.5042 H   0  0  0  0  0
   12.0936   -1.4157    1.7103 H   0  0  0  0  0
   10.9234   -1.4806    3.0296 H   0  0  0  0  0
    9.0931   -0.8407    1.4464 H   0  0  0  0  0
   10.2549   -0.7912    0.1183 H   0  0  0  0  0
   11.5391    1.0003    1.3120 H   0  0  0  0  0
   10.3692    0.9596    2.6325 H   0  0  0  0  0
    8.5459    1.6135    1.0439 H   0  0  0  0  0
    9.7087    1.6308   -0.2847 H   0  0  0  0  0
   11.0341    3.3970    0.9280 H   0  0  0  0  0
    9.8242    3.4081    2.2107 H   0  0  0  0  0
    8.0700    4.1192    0.5672 H   0  0  0  0  0
    9.2472    4.0397   -0.7391 H   0  0  0  0  0
    9.2480    6.0296    1.6292 H   0  0  0  0  0
   10.6018    6.0098   -1.1286 H   0  0  0  0  0
   10.2034    8.1947    1.0269 H   0  0  0  0  0
   10.5525    8.4472   -0.6805 H   0  0  0  0  0
   12.8093    7.3324   -0.3494 H   0  0  0  0  0
   12.4448    7.1540    1.3667 H   0  0  0  0  0
   12.2231    9.6644    1.5537 H   0  0  0  0  0
   12.6334    9.8020   -0.1579 H   0  0  0  0  0
   14.8218    8.5983    0.3342 H   0  0  0  0  0
   14.4180    8.6415    2.0523 H   0  0  0  0  0
   14.3335   11.1465    1.9705 H   0  0  0  0  0
   14.6580   11.0925    0.2389 H   0  0  0  0  0
   16.8451    9.7934    0.8614 H   0  0  0  0  0
   16.5255   10.2549    2.5150 H   0  0  0  0  0
   16.8831   12.5471    2.1325 H   0  0  0  0  0
   16.4581   12.4763    0.4474 H   0  0  0  0  0
   19.8759   11.6506   -0.4452 H   0  0  0  0  0
   18.9771   11.6815   -2.4301 H   0  0  0  0  0
   16.4681   10.4299   -1.2310 H   0  0  0  0  0
   17.9481    9.5439   -1.4998 H   0  0  0  0  0
   18.9220    9.7705   -4.0464 H   0  0  0  0  0
   18.1701    9.1845   -6.3217 H   0  0  0  0  0
   14.0714    9.5802   -5.0844 H   0  0  0  0  0
   14.7995   10.2045   -2.8271 H   0  0  0  0  0
   14.2388   10.5468   -7.1529 H   0  0  0  0  0
   14.3030    9.4706   -8.5259 H   0  0  0  0  0
   15.8576    9.8612  -10.4111 H   0  0  0  0  0
   17.3220   11.5238  -11.5426 H   0  0  0  0  0
   17.5196   13.8892   -8.1763 H   0  0  0  0  0
   16.0606   12.3496   -6.8864 H   0  0  0  0  0
   17.7614   13.8220   -1.4474 H   0  0  0  0  0
   16.2938   12.8404   -1.6399 H   0  0  0  0  0
   18.5069   15.5579   -4.1139 H   0  0  0  0  0
   15.7641   15.1526   -5.6591 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  8 59  1  0  0  0
  9 10  2  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 14 15  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
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 28 83  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 84  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 86  1  0  0  0
 33 34  2  0  0  0
 33 87  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 88  1  0  0  0
 36 89  1  0  0  0
 37 38  1  0  0  0
 37 90  1  0  0  0
 37 91  1  0  0  0
 38 39  1  0  0  0
 39 42  1  0  0  0
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 39 40  2  0  0  0
 41 92  1  0  0  0
 42 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL360399

>  <PubChem CID>
44392769

>  <Formula>
C33H51N2O6P

>  <Molecular Weight>
602.753000

>  <IUPAC Name>
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-4-ylmethoxy)phenyl]propyl] dihydrogen phosphate

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=NC=C2)COP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC1=CC=C(C=C1)OCC2=CC=NC=C2)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(36)35-31(28-41-42(37,38)39)26-29-18-20-32(21-19-29)40-27-30-22-24-34-25-23-30/h9-10,18-25,31H,2-8,11-17,26-28H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t31-/m1/s1

>  <InChI Key>
JKKRVAXVBXZCTF-HWNQJZBBSA-N

