
 CHEMBL2172457

 92 91  0  0  0  0  0  0  0  0999 V2000
   11.3383   -3.9853    2.4023 C   0  0  0  0  0
   10.4630   -2.9980    1.6471 C   0  0  0  0  0
   10.8869   -1.5541    1.9148 C   0  0  0  0  0
    9.9999   -0.5658    1.1560 C   0  0  0  0  0
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    9.5487    1.8651    0.6431 C   0  0  0  0  0
    9.9875    3.3101    0.8861 C   0  0  0  0  0
    9.1285    4.2927    0.0885 C   0  0  0  0  0
    9.5645    5.7100    0.3276 C   0  0  0  0  0
   10.1523    6.4766   -0.6042 C   0  0  0  0  0
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   12.1142    8.0141   -0.3999 C   0  0  0  0  0
   12.5583    9.4673   -0.2262 C   0  0  0  0  0
   14.0834    9.5892   -0.2012 C   0  0  0  0  0
   14.5149   11.0503   -0.0696 C   0  0  0  0  0
   16.0359   11.1878    0.0049 C   0  0  0  0  0
   16.4443   12.6514    0.1178 C   0  0  0  0  0
   17.9335   12.7863    0.2912 C   0  0  0  0  0
   18.4936   12.8622    1.3748 O   0  0  0  0  0
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   19.9972   12.9416   -0.8823 C   0  0  0  0  0
   20.5412   12.3789   -2.2081 C   0  0  0  0  0
   21.9540   12.0408   -2.1551 N   0  0  0  0  0
   22.5280   10.9022   -1.6693 C   0  0  0  0  0
   23.7441   10.8661   -1.4885 O   0  0  0  0  0
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    8.9557   -0.6970    1.4651 H   0  0  0  0  0
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   11.4770    1.0087    1.1047 H   0  0  0  0  0
   10.3790    1.0964    2.4839 H   0  0  0  0  0
    8.5036    1.7418    0.9523 H   0  0  0  0  0
    9.5973    1.6419   -0.4297 H   0  0  0  0  0
   11.0409    3.4251    0.6002 H   0  0  0  0  0
    9.9196    3.5388    1.9573 H   0  0  0  0  0
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    9.1811    4.0473   -0.9794 H   0  0  0  0  0
    9.3819    6.1119    1.3223 H   0  0  0  0  0
   10.3351    6.0718   -1.5978 H   0  0  0  0  0
   10.2075    8.2652    0.5878 H   0  0  0  0  0
   10.1478    8.5252   -1.1522 H   0  0  0  0  0
   12.5030    7.6251   -1.3495 H   0  0  0  0  0
   12.5468    7.3991    0.3995 H   0  0  0  0  0
   12.1447    9.8696    0.7067 H   0  0  0  0  0
   12.1536   10.0728   -1.0463 H   0  0  0  0  0
   14.5044    9.1631   -1.1198 H   0  0  0  0  0
   14.4835    9.0085    0.6388 H   0  0  0  0  0
   14.0652   11.4853    0.8314 H   0  0  0  0  0
   14.1365   11.6212   -0.9264 H   0  0  0  0  0
   16.4966   10.7423   -0.8854 H   0  0  0  0  0
   16.4173   10.6282    0.8682 H   0  0  0  0  0
   15.9641   13.1269    0.9812 H   0  0  0  0  0
   16.1313   13.2226   -0.7639 H   0  0  0  0  0
   20.4112   12.3434   -0.0601 H   0  0  0  0  0
   20.4097   13.1067   -3.0170 H   0  0  0  0  0
   19.9711   11.4906   -2.4976 H   0  0  0  0  0
   22.6055   12.8207   -2.1841 H   0  0  0  0  0
   20.7179    9.9963   -0.9431 H   0  0  0  0  0
   22.1722    9.0553   -0.6862 H   0  0  0  0  0
   22.3606    8.5691   -3.1142 H   0  0  0  0  0
   20.9636    9.5728   -3.4661 H   0  0  0  0  0
   19.5178    8.0798   -2.0716 H   0  0  0  0  0
   20.9169    7.0723   -1.6928 H   0  0  0  0  0
   21.2133    6.5575   -4.1221 H   0  0  0  0  0
   19.8247    7.5749   -4.5128 H   0  0  0  0  0
   18.3476    6.1054   -3.1305 H   0  0  0  0  0
   19.7323    5.0935   -2.7144 H   0  0  0  0  0
   20.0664    4.5456   -5.1355 H   0  0  0  0  0
   18.6888    5.5641   -5.5599 H   0  0  0  0  0
   18.5637    3.0767   -3.7727 H   0  0  0  0  0
   18.0327    3.1798   -5.4602 H   0  0  0  0  0
   17.1796    4.0986   -4.2081 H   0  0  0  0  0
   20.0285   14.7642    0.2931 H   0  0  0  0  0
   19.8570   15.0353   -1.4417 H   0  0  0  0  0
   23.2359   16.0443   -0.6342 H   0  0  0  0  0
   21.8967   16.2057    0.5221 H   0  0  0  0  0
   21.6633   16.6478   -1.2016 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2172457

>  <PubChem CID>
71458950

>  <Formula>
C30H57NO4

>  <Molecular Weight>
495.789000

>  <IUPAC Name>
[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate

>  <XlogP>
9.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(CNC(=O)CCCCCCC)COC

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)CCCCCCC)COC

>  <InChI Std. ID>
InChI=1S/C30H57NO4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-28(27-34-3)26-31-29(32)24-22-20-9-7-5-2/h14-15,28H,4-13,16-27H2,1-3H3,(H,31,32)/b15-14-

>  <InChI Key>
AQYBJBONZWDDJB-PFONDFGASA-N

