
 CGP56999A

 56 57  0  0  0  0  0  0  0  0999 V2000
    4.9130    0.7422   -2.3821 C   0  0  0  0  0
    6.2657    1.3737   -2.0197 C   0  0  0  0  0
    6.7586    2.1808   -3.2204 C   0  0  0  0  0
    7.5422    1.5438   -4.1980 C   0  0  0  0  0
    7.9489    2.2208   -5.3510 C   0  0  0  0  0
    7.5768    3.5480   -5.5490 C   0  0  0  0  0
    6.7975    4.2037   -4.5915 C   0  0  0  0  0
    6.3926    3.5209   -3.4327 C   0  0  0  0  0
    6.3619    5.6103   -4.7616 C   0  0  0  0  0
    5.8186    6.2971   -3.9162 O   0  0  0  0  0
    6.5873    6.0776   -6.0027 O   0  0  0  0  0
    6.1942    2.1960   -0.7988 N   0  0  0  0  0
    5.9780    1.3819    0.4124 C   0  0  0  0  0
    5.9407    2.3108    1.6399 C   0  0  0  0  0
    5.4874    1.6260    2.9166 C   0  0  0  0  0
    6.3916    0.1779    3.4222 P   0  0  0  0  0
    6.5024   -0.9136    2.4034 O   0  0  0  0  0
    7.9190    0.6984    4.1885 C   0  0  0  0  0
    8.8317   -0.4023    4.7528 C   0  0  0  0  0
   10.1852    0.1891    5.2020 C   0  0  0  0  0
   10.1641    0.6178    6.6653 C   0  0  0  0  0
    9.8814   -0.5587    7.6012 C   0  0  0  0  0
    9.1318   -1.7053    6.9226 C   0  0  0  0  0
    8.1416   -1.1830    5.8883 C   0  0  0  0  0
    5.4832   -0.3543    4.6480 O   0  0  0  0  0
    7.2242    2.9022    1.8372 O   0  0  0  0  0
    4.5908    0.0176   -1.6287 H   0  0  0  0  0
    4.9687    0.2046   -3.3358 H   0  0  0  0  0
    4.1280    1.5020   -2.4803 H   0  0  0  0  0
    6.9966    0.5733   -1.8471 H   0  0  0  0  0
    7.8312    0.5007   -4.0731 H   0  0  0  0  0
    8.5501    1.7066   -6.0980 H   0  0  0  0  0
    7.8963    4.0627   -6.4525 H   0  0  0  0  0
    5.7780    4.0462   -2.7059 H   0  0  0  0  0
    6.2228    6.9871   -5.9790 H   0  0  0  0  0
    5.4167    2.8485   -0.8939 H   0  0  0  0  0
    6.8136    0.6816    0.5024 H   0  0  0  0  0
    5.0362    0.8286    0.3533 H   0  0  0  0  0
    5.2434    3.1367    1.4484 H   0  0  0  0  0
    4.4378    1.3328    2.7971 H   0  0  0  0  0
    5.5248    2.3449    3.7438 H   0  0  0  0  0
    7.6855    1.4296    4.9714 H   0  0  0  0  0
    8.4812    1.2412    3.4193 H   0  0  0  0  0
    9.0387   -1.1045    3.9340 H   0  0  0  0  0
   10.4733    1.0356    4.5675 H   0  0  0  0  0
   10.9691   -0.5689    5.0696 H   0  0  0  0  0
   11.1184    1.0824    6.9389 H   0  0  0  0  0
    9.3948    1.3871    6.8066 H   0  0  0  0  0
   10.8228   -0.9452    8.0103 H   0  0  0  0  0
    9.3035   -0.1938    8.4596 H   0  0  0  0  0
    9.8488   -2.3774    6.4350 H   0  0  0  0  0
    8.6100   -2.3012    7.6798 H   0  0  0  0  0
    7.5838   -2.0246    5.4624 H   0  0  0  0  0
    7.4131   -0.5465    6.4046 H   0  0  0  0  0
    5.4860   -1.3307    4.7045 H   0  0  0  0  0
    7.5273    3.1507    0.9385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 26  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 25  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
M  END

>  <Chemical Name>
CGP56999A

>  <PubChem CID>
9800175

>  <Formula>
C19H30NO5P

>  <Molecular Weight>
383.425000

>  <IUPAC Name>
3-[(1R)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC(=C1)C(=O)O)NCC(CP(=O)(CC2CCCCC2)O)O

>  <Isomeric SMILES>
C[C@H](C1=CC=CC(=C1)C(=O)O)NC[C@@H](CP(=O)(CC2CCCCC2)O)O

>  <InChI Std. ID>
InChI=1S/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18+/m1/s1

>  <InChI Key>
JCFULPDIJOVUHP-KDOFPFPSSA-N

