
 CHEMBL265967

 97 98  0  0  0  0  0  0  0  0999 V2000
   11.1285   -3.4905    6.1653 C   0  0  0  0  0
   10.3264   -2.2168    5.9403 C   0  0  0  0  0
   11.2136   -1.0045    5.6685 C   0  0  0  0  0
   12.0694   -1.1596    4.4073 C   0  0  0  0  0
   12.9702    0.0454    4.1448 C   0  0  0  0  0
   13.9660    0.2805    5.2816 C   0  0  0  0  0
   14.8498    1.4879    5.0015 C   0  0  0  0  0
   15.7819    1.7662    6.1808 C   0  0  0  0  0
   16.6291    2.9661    5.8877 C   0  0  0  0  0
   16.4214    4.1717    6.4380 C   0  0  0  0  0
   17.2137    5.3910    6.0716 C   0  0  0  0  0
   16.5311    6.1402    4.9268 C   0  0  0  0  0
   17.3023    7.3981    4.5386 C   0  0  0  0  0
   16.6098    8.1313    3.3865 C   0  0  0  0  0
   17.3278    9.4417    3.0791 C   0  0  0  0  0
   16.6976   10.1943    1.9025 C   0  0  0  0  0
   17.4083   11.5211    1.6094 C   0  0  0  0  0
   18.8724   11.3123    1.2567 C   0  0  0  0  0
   19.7152   11.1647    2.1448 O   0  0  0  0  0
   19.1396   11.2602   -0.0925 N   0  0  0  0  0
   20.4760   10.9824   -0.6831 C   0  0  0  0  0
   20.3122   10.7753   -2.2136 C   0  0  0  0  0
   21.5831   10.5243   -2.9935 C   0  0  0  0  0
   22.2764   11.5827   -3.5972 C   0  0  0  0  0
   23.4742   11.3506   -4.2814 C   0  0  0  0  0
   23.9890   10.0584   -4.4043 C   0  0  0  0  0
   23.3026    9.0035   -3.8058 C   0  0  0  0  0
   22.1093    9.2341   -3.1071 C   0  0  0  0  0
   25.1782    9.9779   -5.0708 O   0  0  0  0  0
   25.5767    8.7161   -5.6168 C   0  0  0  0  0
   27.0882    8.6202   -5.6960 C   0  0  0  0  0
   27.6123    7.8732   -6.7015 N   0  0  0  0  0
   28.9560    7.7326   -6.7337 C   0  0  0  0  0
   29.8111    8.2858   -5.7985 C   0  0  0  0  0
   29.2603    9.0157   -4.7533 C   0  0  0  0  0
   27.8821    9.1920   -4.7017 C   0  0  0  0  0
   30.1555    9.5315   -3.8566 O   0  0  0  0  0
   29.6397    9.7951   -2.5547 C   0  0  0  0  0
   21.5070   12.0952   -0.3783 C   0  0  0  0  0
   21.8285   12.1255    0.9974 O   0  0  0  0  0
   22.8556   13.2272    1.5066 P   0  0  0  0  0
   24.1817   13.2572    0.8308 O   0  0  0  0  0
   22.0726   14.6131    1.3830 O   0  0  0  0  0
   22.8793   13.0224    3.0869 O   0  0  0  0  0
   10.4597   -4.3249    6.3917 H   0  0  0  0  0
   11.8256   -3.3699    7.0011 H   0  0  0  0  0
   11.7046   -3.7680    5.2779 H   0  0  0  0  0
    9.7274   -2.0150    6.8365 H   0  0  0  0  0
    9.6263   -2.3594    5.1104 H   0  0  0  0  0
   11.8443   -0.8496    6.5497 H   0  0  0  0  0
   10.5837   -0.1115    5.5700 H   0  0  0  0  0
   11.4129   -1.3102    3.5416 H   0  0  0  0  0
   12.7076   -2.0462    4.4801 H   0  0  0  0  0
   12.3541    0.9386    3.9895 H   0  0  0  0  0
   13.5204   -0.1291    3.2115 H   0  0  0  0  0
   14.5848   -0.6141    5.4239 H   0  0  0  0  0
   13.4350    0.4602    6.2215 H   0  0  0  0  0
   14.2133    2.3641    4.8212 H   0  0  0  0  0
   15.4308    1.3167    4.0873 H   0  0  0  0  0
   16.4328    0.9041    6.3665 H   0  0  0  0  0
   15.1933    1.9206    7.0941 H   0  0  0  0  0
   17.4160    2.8360    5.1476 H   0  0  0  0  0
   15.6155    4.3104    7.1558 H   0  0  0  0  0
   18.2360    5.1134    5.7876 H   0  0  0  0  0
   17.2962    6.0357    6.9547 H   0  0  0  0  0
   15.5095    6.4145    5.2188 H   0  0  0  0  0
   16.4474    5.4831    4.0513 H   0  0  0  0  0
   18.3241    7.1293    4.2420 H   0  0  0  0  0
   17.3832    8.0618    5.4078 H   0  0  0  0  0
   15.5641    8.3334    3.6449 H   0  0  0  0  0
   16.6093    7.4923    2.4949 H   0  0  0  0  0
   18.3741    9.2087    2.8567 H   0  0  0  0  0
   17.3184   10.0832    3.9689 H   0  0  0  0  0
   15.6459   10.4055    2.1335 H   0  0  0  0  0
   16.7099    9.5615    1.0074 H   0  0  0  0  0
   17.3672   12.1718    2.4952 H   0  0  0  0  0
   16.8990   12.0494    0.8066 H   0  0  0  0  0
   18.3646   11.4106   -0.7266 H   0  0  0  0  0
   20.8248   10.0517   -0.2177 H   0  0  0  0  0
   19.7964   11.6410   -2.6513 H   0  0  0  0  0
   19.6312    9.9297   -2.3860 H   0  0  0  0  0
   21.9065   12.6034   -3.5237 H   0  0  0  0  0
   24.0125   12.1887   -4.7197 H   0  0  0  0  0
   23.6712    7.9848   -3.8276 H   0  0  0  0  0
   21.6004    8.3890   -2.6481 H   0  0  0  0  0
   25.1488    8.6285   -6.6220 H   0  0  0  0  0
   25.2578    7.8600   -5.0194 H   0  0  0  0  0
   29.3414    7.1375   -7.5568 H   0  0  0  0  0
   30.8826    8.1393   -5.8711 H   0  0  0  0  0
   27.4093    9.7715   -3.9180 H   0  0  0  0  0
   30.4763   10.1004   -1.9193 H   0  0  0  0  0
   29.1994    8.8907   -2.1204 H   0  0  0  0  0
   28.9186   10.6183   -2.5654 H   0  0  0  0  0
   21.1201   13.0714   -0.6889 H   0  0  0  0  0
   22.4453   11.9042   -0.9034 H   0  0  0  0  0
   22.7166   15.3448    1.4133 H   0  0  0  0  0
   21.9699   12.9006    3.4210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
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  5 55  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
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  7  8  1  0  0  0
  7 58  1  0  0  0
  7 59  1  0  0  0
  8  9  1  0  0  0
  8 60  1  0  0  0
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  9 10  2  0  0  0
  9 62  1  0  0  0
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 26 27  1  0  0  0
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 32 33  1  0  0  0
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 44 97  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL265967

>  <PubChem CID>
44392791

>  <Formula>
C34H53N2O7P

>  <Molecular Weight>
632.779000

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

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C34H53N2O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(37)36-31(28-43-44(38,39)40)25-29-19-21-32(22-20-29)42-27-30-26-33(41-2)23-24-35-30/h10-11,19-24,26,31H,3-9,12-18,25,27-28H2,1-2H3,(H,36,37)(H2,38,39,40)/b11-10-/t31-/m1/s1

>  <InChI Key>
CSOSUEZLFQTTOC-SCKSCLOGSA-N

