
 CHEMBL202251

 67 66  0  0  0  0  0  0  0  0999 V2000
   15.5470   -2.1204   -2.7227 C   0  0  0  0  0
   16.2024   -0.9847   -3.4924 C   0  0  0  0  0
   16.3176    0.3111   -2.6852 C   0  0  0  0  0
   14.9589    0.9524   -2.3934 C   0  0  0  0  0
   15.1163    2.2992   -1.6840 C   0  0  0  0  0
   13.7794    2.9129   -1.2562 C   0  0  0  0  0
   12.9002    3.3357   -2.4376 C   0  0  0  0  0
   11.5685    3.9410   -1.9951 C   0  0  0  0  0
   11.7278    5.2122   -1.3241 N   0  0  0  0  0
   10.6493    6.0473   -1.0910 C   0  0  0  0  0
    9.5254    5.8244   -1.5301 O   0  0  0  0  0
   11.0379    7.3190   -0.3179 C   0  0  0  0  0
    9.8658    8.2788   -0.1381 C   0  0  0  0  0
    8.8845    7.7416    0.7443 O   0  0  0  0  0
    7.5050    8.5488    0.8140 P   0  0  0  0  0
    6.8302    8.8708   -0.4739 O   0  0  0  0  0
    6.6032    7.6939    1.8109 O   0  0  0  0  0
    7.8461    9.8389    1.6873 O   0  0  0  0  0
   11.6476    6.9476    0.9640 N   0  0  0  0  0
   12.8258    7.5087    1.3958 C   0  0  0  0  0
   13.4999    8.2531    0.6935 O   0  0  0  0  0
   13.2121    7.1000    2.8066 C   0  0  0  0  0
   14.5794    7.6592    3.2023 C   0  0  0  0  0
   14.9843    7.2300    4.6147 C   0  0  0  0  0
   16.3311    7.8100    5.0644 C   0  0  0  0  0
   17.5125    7.3213    4.2234 C   0  0  0  0  0
   18.8446    7.8339    4.7724 C   0  0  0  0  0
   20.0101    7.3815    3.9053 C   0  0  0  0  0
   15.5218   -3.0260   -3.3383 H   0  0  0  0  0
   14.5155   -1.8813   -2.4454 H   0  0  0  0  0
   16.1064   -2.3487   -1.8090 H   0  0  0  0  0
   15.6424   -0.7991   -4.4157 H   0  0  0  0  0
   17.2086   -1.3017   -3.7900 H   0  0  0  0  0
   16.9313    1.0186   -3.2570 H   0  0  0  0  0
   16.8489    0.1168   -1.7462 H   0  0  0  0  0
   14.3575    0.2863   -1.7650 H   0  0  0  0  0
   14.4196    1.0875   -3.3370 H   0  0  0  0  0
   15.6560    3.0016   -2.3311 H   0  0  0  0  0
   15.7314    2.1604   -0.7857 H   0  0  0  0  0
   13.9989    3.7854   -0.6303 H   0  0  0  0  0
   13.2345    2.2016   -0.6246 H   0  0  0  0  0
   12.6762    2.4632   -3.0615 H   0  0  0  0  0
   13.4437    4.0525   -3.0650 H   0  0  0  0  0
   11.0387    3.2661   -1.3136 H   0  0  0  0  0
   10.9273    4.0946   -2.8697 H   0  0  0  0  0
   12.5853    5.4191   -0.8240 H   0  0  0  0  0
   11.7861    7.8271   -0.9377 H   0  0  0  0  0
    9.4050    8.4973   -1.1071 H   0  0  0  0  0
   10.2232    9.2207    0.2936 H   0  0  0  0  0
    6.1643    6.9660    1.3361 H   0  0  0  0  0
    7.1102   10.4764    1.6570 H   0  0  0  0  0
   11.0543    6.4544    1.6230 H   0  0  0  0  0
   13.2290    6.0053    2.8563 H   0  0  0  0  0
   12.4417    7.4660    3.4942 H   0  0  0  0  0
   14.5630    8.7544    3.1425 H   0  0  0  0  0
   15.3233    7.3132    2.4763 H   0  0  0  0  0
   15.0203    6.1360    4.6736 H   0  0  0  0  0
   14.2138    7.5599    5.3235 H   0  0  0  0  0
   16.4931    7.5263    6.1117 H   0  0  0  0  0
   16.2858    8.9052    5.0376 H   0  0  0  0  0
   17.4032    7.6642    3.1890 H   0  0  0  0  0
   17.5225    6.2248    4.2040 H   0  0  0  0  0
   18.9930    7.4688    5.7954 H   0  0  0  0  0
   18.8340    8.9294    4.8158 H   0  0  0  0  0
   20.0687    6.2890    3.8660 H   0  0  0  0  0
   20.9540    7.7589    4.3094 H   0  0  0  0  0
   19.9051    7.7564    2.8816 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>
CHEMBL202251

>  <PubChem CID>
44407385

>  <Formula>
C19H39N2O6P

>  <Molecular Weight>
422.503000

>  <IUPAC Name>
[(2R)-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-/m1/s1

>  <InChI Key>
KYYOMFFWXGDZHH-QGZVFWFLSA-N

