
 CHEMBL3577177

 69 69  0  0  0  0  0  0  0  0999 V2000
   12.8834    8.0982    8.6812 C   0  0  0  0  0
   11.6876    7.7816    7.7975 C   0  0  0  0  0
   12.1183    7.1223    6.4878 C   0  0  0  0  0
   10.9137    6.8231    5.5943 C   0  0  0  0  0
   11.3461    6.1735    4.2797 C   0  0  0  0  0
   10.1490    5.9119    3.3680 C   0  0  0  0  0
   10.5857    5.3049    2.0380 C   0  0  0  0  0
    9.4292    5.0548    1.2267 O   0  0  0  0  0
    9.4081    5.8744    0.1284 C   0  0  0  0  0
    8.6526    7.0449    0.2019 C   0  0  0  0  0
    8.5775    7.8915   -0.9018 C   0  0  0  0  0
    9.2428    7.5566   -2.0800 C   0  0  0  0  0
    9.9751    6.3693   -2.1607 C   0  0  0  0  0
   10.0627    5.5079   -1.0575 C   0  0  0  0  0
   10.8176    4.2077   -1.1755 C   0  0  0  0  0
    9.8806    3.0213   -1.3506 C   0  0  0  0  0
   10.6502    1.7441   -1.1683 C   0  0  0  0  0
   11.2009    1.1352   -2.0748 O   0  0  0  0  0
   10.6745    1.3954    0.1478 O   0  0  0  0  0
   11.3791    0.1872    0.4685 C   0  0  0  0  0
   10.4394   -1.0031    0.3468 C   0  0  0  0  0
   11.1111   -2.2927    0.7844 C   0  0  0  0  0
   10.1824   -3.3557    0.6470 O   0  0  0  0  0
   10.6268   -4.7760    1.2443 P   0  0  0  0  0
   12.0710   -5.1214    1.1000 O   0  0  0  0  0
   10.1122   -4.6625    2.7569 O   0  0  0  0  0
    9.5845   -5.8223    0.6219 O   0  0  0  0  0
    9.8771   -7.2015    0.7992 C   0  0  0  0  0
    8.9302   -8.0481   -0.0541 C   0  0  0  0  0
    9.3265   -7.8974   -1.5273 C   0  0  0  0  0
    8.9800   -7.0107   -2.2898 O   0  0  0  0  0
   10.1744   -8.8648   -1.9540 O   0  0  0  0  0
    8.9810   -9.4760    0.3578 N   0  0  0  0  0
   12.5522    8.5660    9.6136 H   0  0  0  0  0
   13.5693    8.7887    8.1799 H   0  0  0  0  0
   13.4361    7.1880    8.9348 H   0  0  0  0  0
   11.1419    8.7086    7.5862 H   0  0  0  0  0
   11.0037    7.1189    8.3404 H   0  0  0  0  0
   12.6570    6.1916    6.7037 H   0  0  0  0  0
   12.8146    7.7825    5.9563 H   0  0  0  0  0
   10.3744    7.7547    5.3833 H   0  0  0  0  0
   10.2183    6.1588    6.1216 H   0  0  0  0  0
   11.8638    5.2292    4.4878 H   0  0  0  0  0
   12.0613    6.8275    3.7660 H   0  0  0  0  0
    9.6064    6.8465    3.1830 H   0  0  0  0  0
    9.4341    5.2402    3.8592 H   0  0  0  0  0
   11.0684    4.3367    2.2149 H   0  0  0  0  0
   11.3227    5.9511    1.5418 H   0  0  0  0  0
    8.1209    7.2937    1.1156 H   0  0  0  0  0
    7.9947    8.8069   -0.8459 H   0  0  0  0  0
    9.1812    8.2148   -2.9431 H   0  0  0  0  0
   10.4705    6.1179   -3.0961 H   0  0  0  0  0
   11.4607    4.0776   -0.2970 H   0  0  0  0  0
   11.5126    4.2532   -2.0245 H   0  0  0  0  0
    9.4264    3.0184   -2.3484 H   0  0  0  0  0
    9.0468    3.0319   -0.6387 H   0  0  0  0  0
   11.7245    0.2903    1.5030 H   0  0  0  0  0
   12.2721    0.0696   -0.1568 H   0  0  0  0  0
   10.0774   -1.1008   -0.6843 H   0  0  0  0  0
    9.5342   -0.8300    0.9427 H   0  0  0  0  0
   11.4318   -2.2234    1.8295 H   0  0  0  0  0
   11.9853   -2.5015    0.1589 H   0  0  0  0  0
    9.1679   -4.4260    2.7805 H   0  0  0  0  0
    9.7457   -7.4347    1.8620 H   0  0  0  0  0
   10.9213   -7.3962    0.5291 H   0  0  0  0  0
    7.8963   -7.6998    0.0447 H   0  0  0  0  0
   10.3618   -8.6092   -2.8832 H   0  0  0  0  0
    9.8941   -9.8411    0.0666 H   0  0  0  0  0
    8.3149   -9.9955   -0.2162 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  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 49  1  0  0  0
 11 12  2  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  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 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  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
M  END

>  <Chemical Name>
CHEMBL3577177

>  <PubChem CID>
122177523

>  <Formula>
C22H36NO9P

>  <Molecular Weight>
489.502000

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

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C22H36NO9P/c1-2-3-4-5-8-14-29-20-11-7-6-10-18(20)12-13-21(24)30-15-9-16-31-33(27,28)32-17-19(23)22(25)26/h6-7,10-11,19H,2-5,8-9,12-17,23H2,1H3,(H,25,26)(H,27,28)/t19-/m0/s1

>  <InChI Key>
FMJWNEQNALGMKR-IBGZPJMESA-N

