
 CHEMBL227851

 56 56  0  0  0  0  0  0  0  0999 V2000
    0.8576   -0.4170    0.7531 C   0  0  0  0  0
    1.3153   -0.0161    2.1479 C   0  0  0  0  0
    1.9091    1.3933    2.2109 C   0  0  0  0  0
    3.2486    1.5016    1.4803 C   0  0  0  0  0
    3.8614    2.8938    1.6274 C   0  0  0  0  0
    5.1780    2.9904    0.8551 C   0  0  0  0  0
    5.7996    4.3785    0.9925 C   0  0  0  0  0
    7.1408    4.4613    0.2564 C   0  0  0  0  0
    7.8008    5.8060    0.4343 C   0  0  0  0  0
    8.0262    6.6489   -0.6573 C   0  0  0  0  0
    8.6220    7.9014   -0.4721 C   0  0  0  0  0
    9.0036    8.3326    0.8051 C   0  0  0  0  0
    8.7948    7.4832    1.8892 C   0  0  0  0  0
    8.2041    6.2305    1.7050 C   0  0  0  0  0
    9.5802    9.6161    0.9091 N   0  0  0  0  0
   10.0424   10.2358    2.0567 C   0  0  0  0  0
    9.9620    9.7917    3.2006 O   0  0  0  0  0
   10.5674   11.6801    1.8485 C   0  0  0  0  0
   11.3702   11.8869    0.5598 C   0  0  0  0  0
   12.1231   13.2124    0.4943 C   0  0  0  0  0
   11.1857   14.6928    0.1793 P   0  0  0  0  0
   11.9692   15.8703   -0.2951 O   0  0  0  0  0
   10.0395   14.2892   -0.8688 O   0  0  0  0  0
   10.2939   14.9916    1.4713 O   0  0  0  0  0
    9.4236   12.6161    1.9447 N   0  0  0  0  0
    0.4526   -1.4338    0.7689 H   0  0  0  0  0
    1.6815   -0.4020    0.0342 H   0  0  0  0  0
    0.0733    0.2552    0.3921 H   0  0  0  0  0
    2.0479   -0.7439    2.5152 H   0  0  0  0  0
    0.4536   -0.0645    2.8233 H   0  0  0  0  0
    2.0536    1.6604    3.2654 H   0  0  0  0  0
    1.1966    2.1159    1.7955 H   0  0  0  0  0
    3.1144    1.2849    0.4157 H   0  0  0  0  0
    3.9448    0.7536    1.8790 H   0  0  0  0  0
    4.0379    3.1085    2.6888 H   0  0  0  0  0
    3.1592    3.6498    1.2568 H   0  0  0  0  0
    5.0031    2.7695   -0.2045 H   0  0  0  0  0
    5.8787    2.2357    1.2329 H   0  0  0  0  0
    5.9327    4.6046    2.0573 H   0  0  0  0  0
    5.1119    5.1351    0.5938 H   0  0  0  0  0
    6.9835    4.2573   -0.8103 H   0  0  0  0  0
    7.8267    3.6865    0.6215 H   0  0  0  0  0
    7.7378    6.3410   -1.6600 H   0  0  0  0  0
    8.7798    8.5296   -1.3450 H   0  0  0  0  0
    9.0730    7.7589    2.9008 H   0  0  0  0  0
    8.0556    5.5910    2.5727 H   0  0  0  0  0
    9.6524   10.1218    0.0374 H   0  0  0  0  0
   11.2361   11.8823    2.6954 H   0  0  0  0  0
   10.7249   11.8089   -0.3222 H   0  0  0  0  0
   12.1030   11.0716    0.4775 H   0  0  0  0  0
   12.8362   13.1301   -0.3356 H   0  0  0  0  0
   12.7260   13.3509    1.3987 H   0  0  0  0  0
    9.5789   15.0973   -1.1706 H   0  0  0  0  0
    9.9201   14.1629    1.8662 H   0  0  0  0  0
    8.9306   12.3846    2.8208 H   0  0  0  0  0
    8.7410   12.3701    1.2170 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
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 25 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL227851

>  <PubChem CID>
44422573

>  <Formula>
C18H31N2O4P

>  <Molecular Weight>
370.430000

>  <IUPAC Name>
[(3R)-3-amino-4-(4-octylanilino)-4-oxobutyl]phosphonic acid

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)NC(=O)C(CCP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)NC(=O)[C@@H](CCP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(21)17(19)13-14-25(22,23)24/h9-12,17H,2-8,13-14,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1

>  <InChI Key>
CSAPJUDXEBTDJR-QGZVFWFLSA-N

