
 CHEMBL94011

 84 84  0  0  0  0  0  0  0  0999 V2000
   12.5728   -4.4872    0.9991 C   0  0  0  0  0
   11.5746   -3.4359    0.5419 C   0  0  0  0  0
   11.8946   -2.0642    1.1342 C   0  0  0  0  0
   10.8810   -1.0142    0.6774 C   0  0  0  0  0
   11.2095    0.3618    1.2549 C   0  0  0  0  0
   10.1997    1.4106    0.7942 C   0  0  0  0  0
   10.5497    2.7873    1.3629 C   0  0  0  0  0
    9.5865    3.8663    0.8623 C   0  0  0  0  0
    9.9811    5.2049    1.4154 C   0  0  0  0  0
   10.6413    6.1322    0.7055 C   0  0  0  0  0
   11.1201    7.4344    1.2770 C   0  0  0  0  0
   12.6333    7.3862    1.4923 C   0  0  0  0  0
   13.1725    8.7237    1.9951 C   0  0  0  0  0
   14.7002    8.6996    2.0779 C   0  0  0  0  0
   15.2581   10.0900    2.3813 C   0  0  0  0  0
   16.7657   10.1681    2.1102 C   0  0  0  0  0
   17.1506   11.5479    1.5805 C   0  0  0  0  0
   18.5276   11.5333    0.9585 C   0  0  0  0  0
   19.5133   11.1657    1.5983 O   0  0  0  0  0
   18.7113   11.9391   -0.3288 N   0  0  0  0  0
   17.7677   12.3333   -1.3914 C   0  0  0  0  0
   16.8211   11.1725   -1.7794 C   0  0  0  0  0
   16.4249   11.1445   -3.2380 C   0  0  0  0  0
   17.3376   10.7227   -4.2131 C   0  0  0  0  0
   16.9635   10.6740   -5.5580 C   0  0  0  0  0
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   15.4352   10.9542   -7.2951 O   0  0  0  0  0
   14.3605   11.7396   -7.7968 C   0  0  0  0  0
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   16.3919   14.1803   -2.2180 O   0  0  0  0  0
   15.4999   15.4835   -1.9765 P   0  0  0  0  0
   14.4806   15.4030   -0.8941 O   0  0  0  0  0
   16.5316   16.6917   -1.8724 O   0  0  0  0  0
   14.8270   15.7836   -3.3913 O   0  0  0  0  0
   12.3278   -5.4586    0.5584 H   0  0  0  0  0
   12.5576   -4.5946    2.0884 H   0  0  0  0  0
   13.5899   -4.2221    0.6936 H   0  0  0  0  0
   10.5656   -3.7441    0.8394 H   0  0  0  0  0
   11.5874   -3.3800   -0.5529 H   0  0  0  0  0
   12.9035   -1.7591    0.8304 H   0  0  0  0  0
   11.8920   -2.1255    2.2294 H   0  0  0  0  0
    9.8739   -1.3136    0.9917 H   0  0  0  0  0
   10.8759   -0.9605   -0.4181 H   0  0  0  0  0
   12.2180    0.6592    0.9409 H   0  0  0  0  0
   11.2149    0.3114    2.3505 H   0  0  0  0  0
    9.1916    1.1277    1.1160 H   0  0  0  0  0
   10.1913    1.4600   -0.3013 H   0  0  0  0  0
   11.5747    3.0494    1.0750 H   0  0  0  0  0
   10.5265    2.7493    2.4595 H   0  0  0  0  0
    8.5619    3.6378    1.1736 H   0  0  0  0  0
    9.5866    3.8875   -0.2349 H   0  0  0  0  0
    9.7464    5.3895    2.4620 H   0  0  0  0  0
   10.8964    5.9371   -0.3348 H   0  0  0  0  0
   10.6149    7.6583    2.2239 H   0  0  0  0  0
   10.8596    8.2390    0.5789 H   0  0  0  0  0
   13.1294    7.1239    0.5487 H   0  0  0  0  0
   12.8843    6.5979    2.2136 H   0  0  0  0  0
   12.7478    8.9584    2.9781 H   0  0  0  0  0
   12.8558    9.5172    1.3068 H   0  0  0  0  0
   15.0975    8.3497    1.1171 H   0  0  0  0  0
   15.0298    7.9871    2.8431 H   0  0  0  0  0
   15.0539   10.3576    3.4253 H   0  0  0  0  0
   14.7256   10.8227    1.7634 H   0  0  0  0  0
   17.0665    9.4079    1.3792 H   0  0  0  0  0
   17.3205    9.9474    3.0305 H   0  0  0  0  0
   17.1451   12.2908    2.3852 H   0  0  0  0  0
   16.4062   11.8626    0.8562 H   0  0  0  0  0
   19.6857   11.8606   -0.6009 H   0  0  0  0  0
   18.4196   12.5343   -2.2523 H   0  0  0  0  0
   15.9184   11.1831   -1.1576 H   0  0  0  0  0
   17.3067   10.2105   -1.5627 H   0  0  0  0  0
   18.3435   10.4165   -3.9350 H   0  0  0  0  0
   17.6780   10.3369   -6.3051 H   0  0  0  0  0
   13.7472   11.7402   -5.2489 H   0  0  0  0  0
   14.3994   11.8256   -2.8999 H   0  0  0  0  0
   14.3567   11.6410   -8.8868 H   0  0  0  0  0
   14.5024   12.7987   -7.5563 H   0  0  0  0  0
   13.3950   11.3772   -7.4308 H   0  0  0  0  0
   17.7777   14.3987   -0.7285 H   0  0  0  0  0
   16.3090   13.5347   -0.2784 H   0  0  0  0  0
   16.9672   16.8438   -2.7301 H   0  0  0  0  0
   13.8677   15.6114   -3.3381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
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  8 53  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 12 13  1  0  0  0
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 20 21  1  0  0  0
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 32 33  1  0  0  0
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 36 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94011

>  <PubChem CID>
44325339

>  <Formula>
C28H48NO6P

>  <Molecular Weight>
525.667000

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

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C28H48NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(30)29-26(24-35-36(31,32)33)23-25-19-21-27(34-2)22-20-25/h10-11,19-22,26H,3-9,12-18,23-24H2,1-2H3,(H,29,30)(H2,31,32,33)/b11-10-/t26-/m1/s1

>  <InChI Key>
HZKLUBCHTUBBKC-ZXAYODBVSA-N

