
 CHEMBL204037

 67 66  0  0  0  0  0  0  0  0999 V2000
   12.4567    7.6792   11.0742 C   0  0  0  0  0
   13.0362    7.4243    9.6922 C   0  0  0  0  0
   11.9429    7.0854    8.6790 C   0  0  0  0  0
   12.5350    6.8212    7.2942 C   0  0  0  0  0
   11.4453    6.4953    6.2714 C   0  0  0  0  0
   12.0488    6.2315    4.8918 C   0  0  0  0  0
   10.9698    5.9201    3.8543 C   0  0  0  0  0
   11.5895    5.6865    2.4789 C   0  0  0  0  0
   10.5703    5.4489    1.4724 N   0  0  0  0  0
   10.0642    6.2340    0.4827 C   0  0  0  0  0
    9.1083    5.7791   -0.1555 O   0  0  0  0  0
   10.5184    7.6859    0.2404 C   0  0  0  0  0
    9.7688    8.5914    1.2208 C   0  0  0  0  0
    9.9978    9.9562    0.8819 O   0  0  0  0  0
    9.6996   11.0237    2.0313 P   0  0  0  0  0
    8.3579   10.9835    2.6712 O   0  0  0  0  0
   10.9527   10.9184    3.0110 O   0  0  0  0  0
   10.0062   12.4263    1.3349 O   0  0  0  0  0
   11.9648    7.9049    0.3174 N   0  0  0  0  0
   12.9202    7.5968   -0.6002 C   0  0  0  0  0
   14.0919    7.8758   -0.3467 O   0  0  0  0  0
   12.5211    6.9588   -1.9111 C   0  0  0  0  0
   12.2277    8.0293   -2.9578 C   0  0  0  0  0
   11.7814    7.4073   -4.2805 C   0  0  0  0  0
   11.5041    8.4831   -5.3315 C   0  0  0  0  0
   11.0442    7.8666   -6.6533 C   0  0  0  0  0
   10.7844    8.9439   -7.7059 C   0  0  0  0  0
   10.3165    8.3385   -9.0196 C   0  0  0  0  0
   13.2559    7.9244   11.7807 H   0  0  0  0  0
   11.9320    6.7945   11.4486 H   0  0  0  0  0
   11.7510    8.5158   11.0558 H   0  0  0  0  0
   13.7579    6.6012    9.7512 H   0  0  0  0  0
   13.5854    8.3141    9.3630 H   0  0  0  0  0
   11.2261    7.9136    8.6211 H   0  0  0  0  0
   11.3889    6.2011    9.0166 H   0  0  0  0  0
   13.2453    5.9874    7.3521 H   0  0  0  0  0
   13.0978    7.7021    6.9618 H   0  0  0  0  0
   10.7376    7.3310    6.2097 H   0  0  0  0  0
   10.8801    5.6152    6.6009 H   0  0  0  0  0
   12.7523    5.3921    4.9521 H   0  0  0  0  0
   12.6219    7.1102    4.5708 H   0  0  0  0  0
   10.2516    6.7464    3.8085 H   0  0  0  0  0
   10.4032    5.0314    4.1587 H   0  0  0  0  0
   12.2193    4.7902    2.5014 H   0  0  0  0  0
   12.2253    6.5252    2.2088 H   0  0  0  0  0
   10.1173    4.5415    1.4994 H   0  0  0  0  0
   10.2215    7.9487   -0.7810 H   0  0  0  0  0
   10.1064    8.4137    2.2467 H   0  0  0  0  0
    8.6902    8.4037    1.1801 H   0  0  0  0  0
   11.7121   11.3968    2.6303 H   0  0  0  0  0
    9.1925   12.7956    0.9426 H   0  0  0  0  0
   12.3351    8.3857    1.1280 H   0  0  0  0  0
   11.6622    6.2969   -1.7705 H   0  0  0  0  0
   13.3502    6.3198   -2.2382 H   0  0  0  0  0
   13.1272    8.6370   -3.1186 H   0  0  0  0  0
   11.4544    8.7156   -2.5934 H   0  0  0  0  0
   10.8763    6.8094   -4.1180 H   0  0  0  0  0
   12.5584    6.7259   -4.6478 H   0  0  0  0  0
   12.4122    9.0753   -5.4981 H   0  0  0  0  0
   10.7340    9.1701   -4.9599 H   0  0  0  0  0
   10.1293    7.2846   -6.4883 H   0  0  0  0  0
   11.8082    7.1707   -7.0206 H   0  0  0  0  0
   11.7000    9.5206   -7.8817 H   0  0  0  0  0
   10.0242    9.6451   -7.3422 H   0  0  0  0  0
   11.0665    7.6516   -9.4244 H   0  0  0  0  0
   10.1429    9.1264   -9.7592 H   0  0  0  0  0
    9.3809    7.7863   -8.8855 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
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL204037

>  <PubChem CID>
44394293

>  <Formula>
C19H39N2O6P

>  <Molecular Weight>
422.503000

>  <IUPAC Name>
[(2S)-2-(octanoylamino)-3-(octylamino)-3-oxopropyl] dihydrogen phosphate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCNC(=O)C(COP(=O)(O)O)NC(=O)CCCCCCC

>  <Isomeric SMILES>
CCCCCCCCNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC

>  <InChI Std. ID>
InChI=1S/C19H39N2O6P/c1-3-5-7-9-11-13-15-20-19(23)17(16-27-28(24,25)26)21-18(22)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,20,23)(H,21,22)(H2,24,25,26)/t17-/m0/s1

>  <InChI Key>
KYYOMFFWXGDZHH-KRWDZBQOSA-N

