
 CHEMBL3341925

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.3387   -1.5788   -1.3266 C   0  0  0  0  0
    2.8081   -1.1903   -1.2983 C   0  0  0  0  0
    3.0777   -0.0957   -0.2649 C   0  0  0  0  0
    4.5349    0.2929   -0.2369 C   0  0  0  0  0
    5.0034    1.3521   -1.0220 C   0  0  0  0  0
    6.3595    1.6927   -1.0137 C   0  0  0  0  0
    7.2774    0.9770   -0.2315 C   0  0  0  0  0
    6.8023   -0.0844    0.5510 C   0  0  0  0  0
    5.4454   -0.4235    0.5487 C   0  0  0  0  0
    8.6898    1.3456   -0.2581 C   0  0  0  0  0
    9.2663    2.4031   -0.8017 N   0  0  0  0  0
   10.6086    2.2130   -0.5683 C   0  0  0  0  0
   10.7931    1.0404    0.1263 C   0  0  0  0  0
    9.5711    0.4750    0.3330 O   0  0  0  0  0
   11.6358    3.1391   -1.0045 C   0  0  0  0  0
   11.2913    4.4714   -1.2692 C   0  0  0  0  0
   12.2508    5.3822   -1.7185 C   0  0  0  0  0
   13.5744    4.9744   -1.9170 C   0  0  0  0  0
   13.9230    3.6445   -1.6515 C   0  0  0  0  0
   12.9625    2.7355   -1.1965 C   0  0  0  0  0
   14.5965    5.9397   -2.4664 C   0  0  0  0  0
   14.6532    5.8590   -3.9993 C   0  0  0  0  0
   15.6429    6.8393   -4.6757 C   0  0  0  0  0
   15.2983    8.3160   -4.3270 C   0  0  0  0  0
   15.9311    9.2332   -5.2220 O   0  0  0  0  0
   17.1061    6.5156   -4.2694 C   0  0  0  0  0
   18.0187    7.4160   -4.8875 O   0  0  0  0  0
   19.5708    7.1496   -4.6203 P   0  0  0  0  0
   20.0007    7.0321   -3.2007 O   0  0  0  0  0
   19.9224    5.8860   -5.5268 O   0  0  0  0  0
   20.2816    8.3331   -5.4185 O   0  0  0  0  0
   15.5347    6.6818   -6.1511 N   0  0  0  0  0
    1.1688   -2.3640   -2.0699 H   0  0  0  0  0
    0.7111   -0.7212   -1.5889 H   0  0  0  0  0
    1.0144   -1.9578   -0.3521 H   0  0  0  0  0
    3.1090   -0.8493   -2.2965 H   0  0  0  0  0
    3.4095   -2.0795   -1.0732 H   0  0  0  0  0
    2.7735   -0.4331    0.7341 H   0  0  0  0  0
    2.4665    0.7893   -0.4833 H   0  0  0  0  0
    4.3185    1.9181   -1.6496 H   0  0  0  0  0
    6.7026    2.5197   -1.6335 H   0  0  0  0  0
    7.4850   -0.6602    1.1722 H   0  0  0  0  0
    5.1051   -1.2549    1.1624 H   0  0  0  0  0
   11.6426    0.5062    0.5235 H   0  0  0  0  0
   10.2649    4.8073   -1.1304 H   0  0  0  0  0
   11.9505    6.4076   -1.9220 H   0  0  0  0  0
   14.9430    3.3010   -1.8107 H   0  0  0  0  0
   13.2657    1.7064   -1.0219 H   0  0  0  0  0
   15.5716    5.7086   -2.0232 H   0  0  0  0  0
   14.3419    6.9537   -2.1376 H   0  0  0  0  0
   13.6445    6.0370   -4.3990 H   0  0  0  0  0
   14.9103    4.8298   -4.2888 H   0  0  0  0  0
   15.6190    8.5698   -3.3119 H   0  0  0  0  0
   14.2191    8.4916   -4.3986 H   0  0  0  0  0
   16.5681    8.6949   -5.7395 H   0  0  0  0  0
   17.3656    5.4893   -4.5555 H   0  0  0  0  0
   17.2331    6.6084   -3.1861 H   0  0  0  0  0
   20.8672    5.6636   -5.4623 H   0  0  0  0  0
   20.2086    9.1762   -4.9356 H   0  0  0  0  0
   15.2698    5.7276   -6.3946 H   0  0  0  0  0
   14.7946    7.2869   -6.5113 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 32  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3341925

>  <PubChem CID>
118716147

>  <Formula>
C23H29N2O6P

>  <Molecular Weight>
460.467000

>  <IUPAC Name>
[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=CC=C(C=C1)C2=NC(=CO2)C3=CC=C(C=C3)CCC(CO)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCC1=CC=C(C=C1)C2=NC(=CO2)C3=CC=C(C=C3)CCC(CO)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C23H29N2O6P/c1-2-3-17-6-10-20(11-7-17)22-25-21(14-30-22)19-8-4-18(5-9-19)12-13-23(24,15-26)16-31-32(27,28)29/h4-11,14,26H,2-3,12-13,15-16,24H2,1H3,(H2,27,28,29)

>  <InChI Key>
ALDJYICSAXWYET-UHFFFAOYSA-N

