
 CHEMBL3806205

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.3686   -0.8510   -3.1725 C   0  0  0  0  0
    3.3141   -0.5581   -2.0183 C   0  0  0  0  0
    3.9215    0.8388   -2.1367 C   0  0  0  0  0
    4.8758    1.1366   -0.9783 C   0  0  0  0  0
    5.4492    2.5503   -1.0930 C   0  0  0  0  0
    6.3765    2.8821    0.0803 C   0  0  0  0  0
    7.0146    4.2818   -0.0260 C   0  0  0  0  0
    7.9588    4.5265    1.1594 C   0  0  0  0  0
    8.6936    5.8583    1.0072 C   0  0  0  0  0
    7.7801    7.0066    0.6608 C   0  0  0  0  0
    6.5090    6.7850    0.1118 C   0  0  0  0  0
    5.9543    5.3952   -0.0750 C   0  0  0  0  0
    5.7059    7.8822   -0.2244 C   0  0  0  0  0
    6.1655    9.1862   -0.0406 C   0  0  0  0  0
    7.4369    9.4269    0.4930 C   0  0  0  0  0
    8.2356    8.3246    0.8342 C   0  0  0  0  0
    7.9551   10.8275    0.7125 C   0  0  0  0  0
    7.9992   11.6937   -0.5473 C   0  0  0  0  0
    8.2341   13.0893    0.0165 C   0  0  0  0  0
    7.3953   13.1420    1.3102 C   0  0  0  0  0
    7.1096   11.6654    1.6829 C   0  0  0  0  0
    6.0809   13.9246    1.0866 C   0  0  0  0  0
    5.2863   13.8892    2.2688 O   0  0  0  0  0
    3.8645   14.6093    2.1778 P   0  0  0  0  0
    3.8368   16.0366    1.7611 O   0  0  0  0  0
    2.9482   13.6135    1.3352 O   0  0  0  0  0
    3.2406   14.4010    3.6338 O   0  0  0  0  0
    8.1718   13.8049    2.3701 N   0  0  0  0  0
    1.9425   -1.8537   -3.0687 H   0  0  0  0  0
    2.8938   -0.8023   -4.1316 H   0  0  0  0  0
    1.5434   -0.1321   -3.1959 H   0  0  0  0  0
    4.1103   -1.3112   -2.0042 H   0  0  0  0  0
    2.7657   -0.6466   -1.0731 H   0  0  0  0  0
    3.1180    1.5857   -2.1520 H   0  0  0  0  0
    4.4609    0.9267   -3.0878 H   0  0  0  0  0
    5.6923    0.4049   -0.9736 H   0  0  0  0  0
    4.3412    1.0335   -0.0263 H   0  0  0  0  0
    4.6166    3.2617   -1.1254 H   0  0  0  0  0
    6.0002    2.6496   -2.0359 H   0  0  0  0  0
    7.1748    2.1302    0.1261 H   0  0  0  0  0
    5.8156    2.8022    1.0202 H   0  0  0  0  0
    7.6083    4.3209   -0.9501 H   0  0  0  0  0
    8.6958    3.7182    1.2381 H   0  0  0  0  0
    7.3854    4.5270    2.0960 H   0  0  0  0  0
    9.4453    5.7691    0.2129 H   0  0  0  0  0
    9.2247    6.0738    1.9422 H   0  0  0  0  0
    5.2039    5.2273    0.7086 H   0  0  0  0  0
    5.4396    5.3564   -1.0426 H   0  0  0  0  0
    4.7110    7.7248   -0.6359 H   0  0  0  0  0
    5.5134   10.0105   -0.3178 H   0  0  0  0  0
    9.2311    8.4879    1.2440 H   0  0  0  0  0
    8.9754   10.7729    1.1187 H   0  0  0  0  0
    7.0533   11.6694   -1.1008 H   0  0  0  0  0
    8.7961   11.3880   -1.2330 H   0  0  0  0  0
    9.3050   13.2037    0.2306 H   0  0  0  0  0
    7.9667   13.8699   -0.7035 H   0  0  0  0  0
    7.3659   11.4261    2.7226 H   0  0  0  0  0
    6.0406   11.4422    1.5783 H   0  0  0  0  0
    5.5093   13.4830    0.2617 H   0  0  0  0  0
    6.2920   14.9702    0.8322 H   0  0  0  0  0
    2.7302   12.8279    1.8674 H   0  0  0  0  0
    3.4027   15.1958    4.1764 H   0  0  0  0  0
    8.9652   13.2247    2.6393 H   0  0  0  0  0
    7.5811   13.8810    3.2007 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 12  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 51  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 20 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  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 61  1  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>
CHEMBL3806205

>  <PubChem CID>
78321974

>  <Formula>
C22H36NO4P

>  <Molecular Weight>
409.507000

>  <IUPAC Name>
[(1R,3S)-1-amino-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCC1CCC2=C(C1)C=CC(=C2)C3CCC(C3)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C22H36NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h9-10,14,17,21H,2-8,11-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/m1/s1

>  <InChI Key>
BWKSEIHXZRSETR-VOQZNFBZSA-N

