
 CHEMBL329422

 96 96  0  0  0  0  0  0  0  0999 V2000
    9.8917   -2.0996    5.0198 C   0  0  0  0  0
    9.2287   -1.2794    3.9247 C   0  0  0  0  0
    9.5216    0.2113    4.0882 C   0  0  0  0  0
    8.8492    1.0360    2.9891 C   0  0  0  0  0
    9.1635    2.5237    3.1464 C   0  0  0  0  0
    8.5081    3.3574    2.0437 C   0  0  0  0  0
    8.8669    4.8361    2.1940 C   0  0  0  0  0
    8.2722    5.6831    1.0676 C   0  0  0  0  0
    8.7199    7.1111    1.2001 C   0  0  0  0  0
    9.6536    7.6645    0.4115 C   0  0  0  0  0
   10.1836    9.0594    0.5770 C   0  0  0  0  0
   11.5928    9.0132    1.1694 C   0  0  0  0  0
   12.2616   10.3877    1.1744 C   0  0  0  0  0
   13.6727   10.2948    1.7594 C   0  0  0  0  0
   14.4626   11.5851    1.5423 C   0  0  0  0  0
   15.9239   11.4137    1.9690 C   0  0  0  0  0
   16.8136   12.5045    1.3765 C   0  0  0  0  0
   18.2448   12.0363    1.2780 C   0  0  0  0  0
   19.0068   12.1434    2.2414 O   0  0  0  0  0
   18.7205   11.4425    0.1510 N   0  0  0  0  0
   18.1395   11.2188   -1.1843 C   0  0  0  0  0
   16.9716   10.2125   -1.1530 C   0  0  0  0  0
   16.4414    9.7815   -2.4982 C   0  0  0  0  0
   17.1549    8.8871   -3.3036 C   0  0  0  0  0
   16.6339    8.4790   -4.5345 C   0  0  0  0  0
   15.4076    8.9712   -4.9813 C   0  0  0  0  0
   14.6803    9.8423   -4.1741 C   0  0  0  0  0
   15.1992   10.2533   -2.9447 C   0  0  0  0  0
   14.9616    8.4868   -6.1806 O   0  0  0  0  0
   14.4045    9.4613   -7.0717 C   0  0  0  0  0
   15.5202   10.0937   -7.9054 C   0  0  0  0  0
   15.0330   11.2027   -8.8514 C   0  0  0  0  0
   14.5225   12.4261   -8.0866 C   0  0  0  0  0
   16.1701   11.6205   -9.7867 C   0  0  0  0  0
   17.8035   12.5334   -1.9103 C   0  0  0  0  0
   18.0098   12.3709   -3.3048 O   0  0  0  0  0
   17.4114   13.5023   -4.2600 P   0  0  0  0  0
   15.9546   13.7843   -4.1544 O   0  0  0  0  0
   18.3588   14.7591   -4.0010 O   0  0  0  0  0
   17.8888   13.0256   -5.7049 O   0  0  0  0  0
    9.6735   -3.1632    4.8816 H   0  0  0  0  0
    9.5255   -1.8031    6.0079 H   0  0  0  0  0
   10.9787   -1.9708    5.0032 H   0  0  0  0  0
    8.1465   -1.4518    3.9508 H   0  0  0  0  0
    9.5893   -1.6246    2.9487 H   0  0  0  0  0
   10.6057    0.3767    4.0607 H   0  0  0  0  0
    9.1685    0.5506    5.0696 H   0  0  0  0  0
    7.7639    0.8829    3.0246 H   0  0  0  0  0
    9.1936    0.6896    2.0071 H   0  0  0  0  0
   10.2503    2.6711    3.1194 H   0  0  0  0  0
    8.8154    2.8726    4.1263 H   0  0  0  0  0
    7.4192    3.2350    2.0821 H   0  0  0  0  0
    8.8418    2.9957    1.0635 H   0  0  0  0  0
    9.9596    4.9430    2.1965 H   0  0  0  0  0
    8.5091    5.2042    3.1641 H   0  0  0  0  0
    7.1772    5.6471    1.1006 H   0  0  0  0  0
    8.5736    5.2739    0.0955 H   0  0  0  0  0
    8.2798    7.6895    2.0096 H   0  0  0  0  0
   10.1041    7.0725   -0.3836 H   0  0  0  0  0
    9.5279    9.6577    1.2206 H   0  0  0  0  0
   10.1965    9.5451   -0.4058 H   0  0  0  0  0
   12.2138    8.3159    0.5917 H   0  0  0  0  0
   11.5481    8.6229    2.1944 H   0  0  0  0  0
   11.6643   11.0998    1.7556 H   0  0  0  0  0
   12.3102   10.7659    0.1459 H   0  0  0  0  0
   14.2051    9.4644    1.2787 H   0  0  0  0  0
   13.6187   10.0650    2.8302 H   0  0  0  0  0
   14.0053   12.4107    2.1000 H   0  0  0  0  0
   14.4132   11.8522    0.4799 H   0  0  0  0  0
   16.2899   10.4247    1.6697 H   0  0  0  0  0
   15.9928   11.4355    3.0639 H   0  0  0  0  0
   16.7857   13.4000    2.0090 H   0  0  0  0  0
   16.4617   12.8234    0.3964 H   0  0  0  0  0
   19.6967   11.1867    0.2587 H   0  0  0  0  0
   18.9555   10.7396   -1.7428 H   0  0  0  0  0
   16.1388   10.6288   -0.5844 H   0  0  0  0  0
   17.2771    9.3136   -0.6003 H   0  0  0  0  0
   18.1114    8.4876   -2.9742 H   0  0  0  0  0
   17.1857    7.7702   -5.1467 H   0  0  0  0  0
   13.6925   10.1897   -4.4585 H   0  0  0  0  0
   14.6118   10.9338   -2.3309 H   0  0  0  0  0
   13.7993   10.2084   -6.5542 H   0  0  0  0  0
   13.7200    8.9229   -7.7373 H   0  0  0  0  0
   16.0021    9.2957   -8.4861 H   0  0  0  0  0
   16.3042   10.4846   -7.2449 H   0  0  0  0  0
   14.2140   10.8122   -9.4684 H   0  0  0  0  0
   15.2742   12.7954   -7.3808 H   0  0  0  0  0
   13.6131   12.1952   -7.5242 H   0  0  0  0  0
   14.2770   13.2418   -8.7752 H   0  0  0  0  0
   17.0236   12.0137   -9.2236 H   0  0  0  0  0
   15.8366   12.3968  -10.4835 H   0  0  0  0  0
   16.5183   10.7686  -10.3804 H   0  0  0  0  0
   18.4613   13.3400   -1.5689 H   0  0  0  0  0
   16.7682   12.8365   -1.7269 H   0  0  0  0  0
   18.1094   15.5100   -4.5677 H   0  0  0  0  0
   17.3956   12.2334   -5.9850 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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  7  8  1  0  0  0
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  9 10  2  0  0  0
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 36 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL329422

>  <PubChem CID>
44325365

>  <Formula>
C32H56NO6P

>  <Molecular Weight>
581.775000

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

>  <XlogP>
8.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C32H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(34)33-30(27-39-40(35,36)37)26-29-20-22-31(23-21-29)38-25-24-28(2)3/h11-12,20-23,28,30H,4-10,13-19,24-27H2,1-3H3,(H,33,34)(H2,35,36,37)/b12-11-/t30-/m1/s1

>  <InChI Key>
IZCBSRVXYMBWHV-FNFBAFLYSA-N

