
 CHEMBL327240

 94 95  0  0  0  0  0  0  0  0999 V2000
   15.9865    9.7615    4.7227 C   0  0  0  0  0
   16.3328    8.4391    5.3901 C   0  0  0  0  0
   17.6991    8.5133    6.0729 C   0  0  0  0  0
   18.0791    7.1912    6.7430 C   0  0  0  0  0
   19.4226    7.2520    7.4808 C   0  0  0  0  0
   20.6437    7.6192    6.6290 C   0  0  0  0  0
   20.9659    6.6061    5.5248 C   0  0  0  0  0
   22.2034    7.0039    4.7042 C   0  0  0  0  0
   22.0482    8.2938    3.9431 C   0  0  0  0  0
   21.1833    8.4709    2.9301 C   0  0  0  0  0
   21.0211    9.7844    2.2117 C   0  0  0  0  0
   19.9897    9.7619    1.0738 C   0  0  0  0  0
   18.5397    9.5253    1.5257 C   0  0  0  0  0
   17.5864    9.5187    0.3194 C   0  0  0  0  0
   16.1312    9.2329    0.7104 C   0  0  0  0  0
   15.1470    9.2964   -0.4749 C   0  0  0  0  0
   15.3964    8.2307   -1.5462 C   0  0  0  0  0
   14.4044    8.2878   -2.6952 C   0  0  0  0  0
   13.8383    9.3134   -3.0702 O   0  0  0  0  0
   14.2499    7.0652   -3.3278 N   0  0  0  0  0
   13.3800    6.8452   -4.4903 C   0  0  0  0  0
   13.5183    5.3908   -5.0074 C   0  0  0  0  0
   14.8041    5.0708   -5.7428 C   0  0  0  0  0
   15.6348    4.0171   -5.3386 C   0  0  0  0  0
   16.7415    3.6430   -6.1146 C   0  0  0  0  0
   17.0221    4.3053   -7.3119 C   0  0  0  0  0
   16.2444    5.4015   -7.6748 C   0  0  0  0  0
   15.1344    5.7671   -6.9111 C   0  0  0  0  0
   18.1051    3.8787   -8.0311 O   0  0  0  0  0
   17.9137    3.8123   -9.4531 C   0  0  0  0  0
   19.2045    4.0235  -10.2221 C   0  0  0  0  0
   20.4445    4.1748   -9.5886 C   0  0  0  0  0
   21.6081    4.3664  -10.3392 C   0  0  0  0  0
   21.5468    4.4086  -11.7308 C   0  0  0  0  0
   20.3216    4.2643  -12.3750 C   0  0  0  0  0
   19.1580    4.0725  -11.6264 C   0  0  0  0  0
   11.8967    7.1393   -4.1767 C   0  0  0  0  0
   11.4079    6.2798   -3.1539 O   0  0  0  0  0
    9.9089    6.5525   -2.6676 P   0  0  0  0  0
    8.8526    6.4494   -3.7128 O   0  0  0  0  0
    9.9360    7.9671   -1.9372 O   0  0  0  0  0
    9.6817    5.5386   -1.4580 O   0  0  0  0  0
   15.0495    9.6763    4.1642 H   0  0  0  0  0
   16.7713   10.0641    4.0241 H   0  0  0  0  0
   15.8708   10.5566    5.4661 H   0  0  0  0  0
   16.3380    7.6451    4.6344 H   0  0  0  0  0
   15.5555    8.1893    6.1213 H   0  0  0  0  0
   18.4501    8.7795    5.3214 H   0  0  0  0  0
   17.6896    9.3133    6.8231 H   0  0  0  0  0
   18.0919    6.3837    6.0026 H   0  0  0  0  0
   17.3034    6.9271    7.4736 H   0  0  0  0  0
   19.6007    6.2847    7.9663 H   0  0  0  0  0
   19.3405    7.9906    8.2885 H   0  0  0  0  0
   21.5112    7.6921    7.2970 H   0  0  0  0  0
   20.5053    8.6183    6.2035 H   0  0  0  0  0
   20.1082    6.4805    4.8551 H   0  0  0  0  0
   21.1547    5.6268    5.9820 H   0  0  0  0  0
   22.4511    6.1992    4.0008 H   0  0  0  0  0
   23.0665    7.0963    5.3741 H   0  0  0  0  0
   22.6826    9.1194    4.2601 H   0  0  0  0  0
   20.5620    7.6389    2.6136 H   0  0  0  0  0
   21.9910   10.0626    1.7780 H   0  0  0  0  0
   20.7493   10.5656    2.9318 H   0  0  0  0  0
   20.2755    8.9986    0.3400 H   0  0  0  0  0
   20.0392   10.7288    0.5564 H   0  0  0  0  0
   18.2460   10.3160    2.2250 H   0  0  0  0  0
   18.4576    8.5712    2.0579 H   0  0  0  0  0
   17.9309    8.7586   -0.3905 H   0  0  0  0  0
   17.6411   10.4884   -0.1888 H   0  0  0  0  0
   15.8119    9.9715    1.4565 H   0  0  0  0  0
   16.0622    8.2507    1.1913 H   0  0  0  0  0
   15.1777   10.2965   -0.9216 H   0  0  0  0  0
   14.1305    9.1665   -0.0827 H   0  0  0  0  0
   15.3556    7.2397   -1.0822 H   0  0  0  0  0
   16.3905    8.3571   -1.9883 H   0  0  0  0  0
   14.8506    6.3008   -3.0395 H   0  0  0  0  0
   13.6972    7.5582   -5.2581 H   0  0  0  0  0
   12.7031    5.1733   -5.7119 H   0  0  0  0  0
   13.3891    4.6885   -4.1720 H   0  0  0  0  0
   15.4166    3.4561   -4.4337 H   0  0  0  0  0
   17.3710    2.8159   -5.7952 H   0  0  0  0  0
   16.4845    5.9987   -8.5504 H   0  0  0  0  0
   14.5191    6.5969   -7.2568 H   0  0  0  0  0
   17.1993    4.5502   -9.8250 H   0  0  0  0  0
   17.5236    2.8128   -9.6948 H   0  0  0  0  0
   20.5175    4.1481   -8.5036 H   0  0  0  0  0
   22.5634    4.4830   -9.8342 H   0  0  0  0  0
   22.4539    4.5549  -12.3110 H   0  0  0  0  0
   20.2707    4.3010  -13.4603 H   0  0  0  0  0
   18.2094    3.9647  -12.1481 H   0  0  0  0  0
   11.2930    6.9787   -5.0793 H   0  0  0  0  0
   11.7566    8.1811   -3.8725 H   0  0  0  0  0
    9.0473    8.3604   -1.8942 H   0  0  0  0  0
    9.3338    4.6873   -1.7759 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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 20 21  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
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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
 34 88  1  0  0  0
 35 36  2  0  0  0
 35 89  1  0  0  0
 36 90  1  0  0  0
 37 38  1  0  0  0
 37 91  1  0  0  0
 37 92  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 93  1  0  0  0
 42 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL327240

>  <PubChem CID>
10282223

>  <Formula>
C34H52NO6P

>  <Molecular Weight>
601.765000

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

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C34H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t32-/m1/s1

>  <InChI Key>
NJLPYJKKKSBCSK-MJPIYRIWSA-N

