
 CHEMBL3577167

 70 70  0  0  0  0  0  0  0  0999 V2000
   12.0042    9.8933    7.7414 C   0  0  0  0  0
   10.8771    9.3757    6.8625 C   0  0  0  0  0
   11.4073    8.4879    5.7374 C   0  0  0  0  0
   10.2711    7.9860    4.8456 C   0  0  0  0  0
   10.8017    7.1080    3.7125 C   0  0  0  0  0
    9.6709    6.6326    2.8035 C   0  0  0  0  0
   10.2038    5.7983    1.6435 C   0  0  0  0  0
    9.0997    5.3369    0.8534 O   0  0  0  0  0
    9.1377    5.8625   -0.4114 C   0  0  0  0  0
    8.3655    6.9954   -0.6693 C   0  0  0  0  0
    8.3499    7.5459   -1.9486 C   0  0  0  0  0
    9.0911    6.9518   -2.9688 C   0  0  0  0  0
    9.8415    5.8006   -2.7145 C   0  0  0  0  0
    9.8693    5.2351   -1.4317 C   0  0  0  0  0
   10.6686    3.9819   -1.1763 C   0  0  0  0  0
    9.7892    2.7537   -0.9652 C   0  0  0  0  0
   10.6054    1.6714   -0.3133 C   0  0  0  0  0
   11.6730    1.2548   -0.7424 O   0  0  0  0  0
    9.9969    1.2233    0.8188 O   0  0  0  0  0
   10.7415    0.2818    1.6035 C   0  0  0  0  0
   10.2807   -1.1618    1.3797 C   0  0  0  0  0
   10.4084   -1.6172   -0.0779 C   0  0  0  0  0
    9.8886   -2.9360   -0.2000 O   0  0  0  0  0
    9.9786   -3.6097   -1.6499 P   0  0  0  0  0
    9.6839   -2.7130   -2.8052 O   0  0  0  0  0
   11.4565   -4.2261   -1.6306 O   0  0  0  0  0
    9.0749   -4.9285   -1.5388 O   0  0  0  0  0
    8.7642   -5.5964   -2.7537 C   0  0  0  0  0
    7.7821   -6.7380   -2.4820 C   0  0  0  0  0
    6.4071   -6.1442   -2.1669 C   0  0  0  0  0
    6.0109   -5.7530   -1.0813 O   0  0  0  0  0
    5.6069   -6.0423   -3.2543 O   0  0  0  0  0
    7.7021   -7.6538   -3.6518 N   0  0  0  0  0
   11.0435   -2.0258    2.2377 O   0  0  0  0  0
   11.6020   10.5219    8.5419 H   0  0  0  0  0
   12.7103   10.4945    7.1597 H   0  0  0  0  0
   12.5543    9.0665    8.2018 H   0  0  0  0  0
   10.3316   10.2273    6.4394 H   0  0  0  0  0
   10.1689    8.8108    7.4797 H   0  0  0  0  0
   11.9451    7.6328    6.1649 H   0  0  0  0  0
   12.1272    9.0523    5.1322 H   0  0  0  0  0
    9.7312    8.8424    4.4236 H   0  0  0  0  0
    9.5533    7.4157    5.4477 H   0  0  0  0  0
   11.3256    6.2405    4.1323 H   0  0  0  0  0
   11.5337    7.6731    3.1227 H   0  0  0  0  0
    9.1166    7.4925    2.4087 H   0  0  0  0  0
    8.9443    6.0422    3.3755 H   0  0  0  0  0
   10.7157    4.9096    2.0307 H   0  0  0  0  0
   10.9368    6.3726    1.0606 H   0  0  0  0  0
    7.7770    7.4456    0.1247 H   0  0  0  0  0
    7.7558    8.4329   -2.1516 H   0  0  0  0  0
    9.0781    7.3801   -3.9681 H   0  0  0  0  0
   10.4018    5.3466   -3.5291 H   0  0  0  0  0
   11.3253    4.1493   -0.3136 H   0  0  0  0  0
   11.3519    3.7956   -2.0157 H   0  0  0  0  0
    9.3940    2.3748   -1.9140 H   0  0  0  0  0
    8.9255    2.9803   -0.3303 H   0  0  0  0  0
   10.5802    0.5467    2.6555 H   0  0  0  0  0
   11.8241    0.3780    1.4511 H   0  0  0  0  0
    9.2324   -1.2610    1.6846 H   0  0  0  0  0
   11.4585   -1.6285   -0.3884 H   0  0  0  0  0
    9.8373   -0.9622   -0.7418 H   0  0  0  0  0
   11.5712   -4.8115   -0.8609 H   0  0  0  0  0
    9.7003   -5.9870   -3.1692 H   0  0  0  0  0
    8.3408   -4.8804   -3.4676 H   0  0  0  0  0
    8.0956   -7.3246   -1.6106 H   0  0  0  0  0
    4.7946   -5.6189   -2.9024 H   0  0  0  0  0
    7.2184   -7.1450   -4.3996 H   0  0  0  0  0
    7.0614   -8.4135   -3.4171 H   0  0  0  0  0
   11.9345   -2.1152    1.8579 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
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 16 57  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 34  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577167

>  <PubChem CID>
122177513

>  <Formula>
C22H36NO10P

>  <Molecular Weight>
505.501000

>  <IUPAC Name>
(2S)-2-amino-3-[[(2R)-3-[3-(2-heptoxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCOC1=CC=CC=C1CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCOC1=CC=CC=C1CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C22H36NO10P/c1-2-3-4-5-8-13-30-20-10-7-6-9-17(20)11-12-21(25)31-14-18(24)15-32-34(28,29)33-16-19(23)22(26)27/h6-7,9-10,18-19,24H,2-5,8,11-16,23H2,1H3,(H,26,27)(H,28,29)/t18-,19+/m1/s1

>  <InChI Key>
PEIJVSZKYNNUKV-MOPGFXCFSA-N

