
 CHEMBL3577152

 64 63  0  0  0  0  0  0  0  0999 V2000
    1.6610   -1.2420    0.7699 C   0  0  0  0  0
    3.1608   -1.0299    0.6390 C   0  0  0  0  0
    3.5170    0.4563    0.6199 C   0  0  0  0  0
    5.0258    0.6641    0.4789 C   0  0  0  0  0
    5.3853    2.1505    0.4827 C   0  0  0  0  0
    6.8932    2.3592    0.3331 C   0  0  0  0  0
    7.2512    3.8456    0.3599 C   0  0  0  0  0
    8.7574    4.0619    0.2045 C   0  0  0  0  0
    9.1068    5.5497    0.2548 C   0  0  0  0  0
   10.6095    5.7806    0.0975 C   0  0  0  0  0
   10.9443    7.2645    0.1724 C   0  0  0  0  0
   12.4272    7.4851    0.0349 C   0  0  0  0  0
   13.2140    7.4590    0.9709 O   0  0  0  0  0
   12.7565    7.6978   -1.2694 O   0  0  0  0  0
   14.1451    7.9642   -1.5226 C   0  0  0  0  0
   14.4190    9.4519   -1.3551 C   0  0  0  0  0
   15.8749    9.7941   -1.6192 C   0  0  0  0  0
   16.0412   11.1921   -1.4477 O   0  0  0  0  0
   17.5137   11.7810   -1.6840 P   0  0  0  0  0
   18.6432   10.9411   -1.1896 O   0  0  0  0  0
   17.5093   12.0368   -3.2650 O   0  0  0  0  0
   17.4441   13.2767   -1.1120 O   0  0  0  0  0
   18.6770   13.9687   -0.9688 C   0  0  0  0  0
   18.4490   15.2856   -0.2232 C   0  0  0  0  0
   18.1787   14.9770    1.2533 C   0  0  0  0  0
   17.1053   14.6855    1.7537 O   0  0  0  0  0
   19.2933   15.0204    2.0210 O   0  0  0  0  0
   19.6263   16.1841   -0.3626 N   0  0  0  0  0
    1.4298   -2.3116    0.7881 H   0  0  0  0  0
    1.1265   -0.7932   -0.0735 H   0  0  0  0  0
    1.2807   -0.7964    1.6945 H   0  0  0  0  0
    3.5130   -1.5098   -0.2815 H   0  0  0  0  0
    3.6678   -1.5230    1.4766 H   0  0  0  0  0
    3.1649    0.9299    1.5444 H   0  0  0  0  0
    2.9993    0.9483   -0.2126 H   0  0  0  0  0
    5.3742    0.2036   -0.4536 H   0  0  0  0  0
    5.5450    0.1594    1.3027 H   0  0  0  0  0
    5.0419    2.6081    1.4186 H   0  0  0  0  0
    4.8614    2.6581   -0.3364 H   0  0  0  0  0
    7.2340    1.9151   -0.6100 H   0  0  0  0  0
    7.4188    1.8405    1.1440 H   0  0  0  0  0
    6.9129    4.2864    1.3056 H   0  0  0  0  0
    6.7209    4.3661   -0.4468 H   0  0  0  0  0
    9.0944    3.6357   -0.7482 H   0  0  0  0  0
    9.2903    3.5319    1.0032 H   0  0  0  0  0
    8.7692    5.9723    1.2091 H   0  0  0  0  0
    8.5697    6.0802   -0.5409 H   0  0  0  0  0
   10.9511    5.3711   -0.8612 H   0  0  0  0  0
   11.1540    5.2390    0.8810 H   0  0  0  0  0
   10.6288    7.6928    1.1310 H   0  0  0  0  0
   10.4203    7.8307   -0.6065 H   0  0  0  0  0
   14.3439    7.6591   -2.5557 H   0  0  0  0  0
   14.7889    7.3528   -0.8791 H   0  0  0  0  0
   14.1382    9.7827   -0.3473 H   0  0  0  0  0
   13.7686   10.0290   -2.0249 H   0  0  0  0  0
   16.1597    9.5200   -2.6404 H   0  0  0  0  0
   16.5241    9.2640   -0.9144 H   0  0  0  0  0
   16.7523   12.5931   -3.5205 H   0  0  0  0  0
   19.0688   14.1612   -1.9741 H   0  0  0  0  0
   19.3947   13.3374   -0.4324 H   0  0  0  0  0
   17.5708   15.8107   -0.6148 H   0  0  0  0  0
   18.9691   14.7658    2.9117 H   0  0  0  0  0
   20.3863   15.7713    0.1885 H   0  0  0  0  0
   19.4177   17.0578    0.1234 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577152

>  <PubChem CID>
122177500

>  <Formula>
C18H36NO8P

>  <Molecular Weight>
425.459000

>  <IUPAC Name>
(2S)-2-amino-3-[3-dodecanoyloxypropoxy(hydroxy)phosphoryl]oxypropanoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-12-17(20)25-13-11-14-26-28(23,24)27-15-16(19)18(21)22/h16H,2-15,19H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

>  <InChI Key>
WRZKQHFSPIARQF-INIZCTEOSA-N

