
 CGP 62349

 57 58  0  0  0  0  0  0  0  0999 V2000
    3.1901   -1.0896    0.3998 C   0  0  0  0  0
    4.4494   -0.2257    0.5651 C   0  0  0  0  0
    5.5627   -0.7369   -0.3528 C   0  0  0  0  0
    5.5266   -0.5940   -1.7481 C   0  0  0  0  0
    6.5546   -1.0893   -2.5554 C   0  0  0  0  0
    7.6208   -1.7812   -1.9868 C   0  0  0  0  0
    7.6612   -1.9741   -0.6026 C   0  0  0  0  0
    6.6434   -1.4478    0.2054 C   0  0  0  0  0
    8.7413   -2.7589    0.0418 C   0  0  0  0  0
    8.7809   -3.0932    1.2137 O   0  0  0  0  0
    9.7294   -3.0889   -0.8125 O   0  0  0  0  0
    4.1553    1.2319    0.5324 N   0  0  0  0  0
    3.5464    1.7398   -0.6888 C   0  0  0  0  0
    5.3062    2.0303    0.9895 C   0  0  0  0  0
    5.1196    3.5662    1.0748 C   0  0  0  0  0
    4.0037    3.9976    2.0228 C   0  0  0  0  0
    3.5330    5.7142    1.8144 P   0  0  0  0  0
    4.5986    6.7345    2.0696 O   0  0  0  0  0
    2.7023    5.8760    0.2280 C   0  0  0  0  0
    2.2084    7.2590   -0.1230 C   0  0  0  0  0
    3.0672    8.1685   -0.7508 C   0  0  0  0  0
    2.6309    9.4602   -1.0514 C   0  0  0  0  0
    1.3438    9.8736   -0.7077 C   0  0  0  0  0
    0.4826    8.9724   -0.0812 C   0  0  0  0  0
    0.9137    7.6722    0.2123 C   0  0  0  0  0
    1.0440   11.1635   -1.0494 O   0  0  0  0  0
   -0.0679   11.7504   -0.3845 C   0  0  0  0  0
    2.3267    5.9082    2.8772 O   0  0  0  0  0
    6.3437    4.1330    1.5456 O   0  0  0  0  0
    2.3951   -0.7532    1.0743 H   0  0  0  0  0
    3.4102   -2.1346    0.6521 H   0  0  0  0  0
    2.8019   -1.0825   -0.6233 H   0  0  0  0  0
    4.7730   -0.4232    1.5982 H   0  0  0  0  0
    4.6887   -0.1065   -2.2355 H   0  0  0  0  0
    6.5113   -0.9513   -3.6334 H   0  0  0  0  0
    8.4037   -2.1762   -2.6305 H   0  0  0  0  0
    6.6874   -1.6150    1.2815 H   0  0  0  0  0
   10.3625   -3.5943   -0.2548 H   0  0  0  0  0
    2.7714    1.0747   -1.0801 H   0  0  0  0  0
    4.2797    1.9298   -1.4775 H   0  0  0  0  0
    3.0305    2.6852   -0.4883 H   0  0  0  0  0
    6.1729    1.8466    0.3408 H   0  0  0  0  0
    5.6098    1.6828    1.9867 H   0  0  0  0  0
    4.9458    3.9769    0.0757 H   0  0  0  0  0
    4.3182    3.8587    3.0632 H   0  0  0  0  0
    3.1034    3.3951    1.8660 H   0  0  0  0  0
    1.8614    5.1725    0.1953 H   0  0  0  0  0
    3.3870    5.5471   -0.5621 H   0  0  0  0  0
    4.0879    7.8863   -1.0005 H   0  0  0  0  0
    3.3079   10.1566   -1.5406 H   0  0  0  0  0
   -0.5327    9.2492    0.1826 H   0  0  0  0  0
    0.2266    6.9870    0.7048 H   0  0  0  0  0
   -0.0858   12.8144   -0.6416 H   0  0  0  0  0
    0.0330   11.6727    0.7034 H   0  0  0  0  0
   -1.0086   11.3098   -0.7273 H   0  0  0  0  0
    2.1521    6.8569    3.0482 H   0  0  0  0  0
    7.0321    3.9812    0.8751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 29  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 28  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CGP 62349

>  <PubChem CID>
5310936

>  <Formula>
C21H28NO6P

>  <Molecular Weight>
421.430000

>  <IUPAC Name>
3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methylamino]ethyl]benzoic acid

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC(=C1)C(=O)O)N(C)CC(CP(=O)(CC2=CC=C(C=C2)OC)O)O

>  <Isomeric SMILES>
C[C@H](C1=CC=CC(=C1)C(=O)O)N(C)C[C@@H](CP(=O)(CC2=CC=C(C=C2)OC)O)O

>  <InChI Std. ID>
InChI=1S/C21H28NO6P/c1-15(17-5-4-6-18(11-17)21(24)25)22(2)12-19(23)14-29(26,27)13-16-7-9-20(28-3)10-8-16/h4-11,15,19,23H,12-14H2,1-3H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1

>  <InChI Key>
AKUSEWDIEMJQBM-BEFAXECRSA-N

