
 Cgp-54626

 53 54  0  0  0  0  0  0  0  0999 V2000
    6.9541    0.4480   -3.3979 C   0  0  0  0  0
    6.1900    0.2835   -2.0808 C   0  0  0  0  0
    6.7390   -0.8752   -1.2604 C   0  0  0  0  0
    8.0700   -0.8950   -0.8100 C   0  0  0  0  0
    8.5378   -1.9369   -0.0014 C   0  0  0  0  0
    7.6767   -2.9751    0.3661 C   0  0  0  0  0
    6.3530   -2.9684   -0.0791 C   0  0  0  0  0
    5.8879   -1.9269   -0.8855 C   0  0  0  0  0
    8.1796   -4.2860    1.3732 Cl  0  0  0  0  0
   10.1849   -1.8716    0.5183 Cl  0  0  0  0  0
    6.2106    1.5588   -1.3515 N   0  0  0  0  0
    5.3150    1.5428   -0.1844 C   0  0  0  0  0
    5.4224    2.8548    0.6152 C   0  0  0  0  0
    4.6114    2.8022    1.9057 C   0  0  0  0  0
    2.8632    2.5519    1.6753 P   0  0  0  0  0
    2.4658    1.2516    1.0523 O   0  0  0  0  0
    2.0692    2.8845    3.2431 C   0  0  0  0  0
    0.5661    2.5695    3.3240 C   0  0  0  0  0
    0.0726    2.6979    4.7806 C   0  0  0  0  0
   -1.1047    3.6523    4.9500 C   0  0  0  0  0
   -2.2222    3.3234    3.9720 C   0  0  0  0  0
   -1.7530    3.2835    2.5203 C   0  0  0  0  0
   -0.2440    3.4314    2.3473 C   0  0  0  0  0
    2.4460    3.7880    0.7286 O   0  0  0  0  0
    6.7994    3.0778    0.9632 O   0  0  0  0  0
    6.4918    1.2236   -4.0195 H   0  0  0  0  0
    6.9423   -0.4859   -3.9719 H   0  0  0  0  0
    8.0015    0.7281   -3.2409 H   0  0  0  0  0
    5.1498    0.0649   -2.3582 H   0  0  0  0  0
    8.7425   -0.0813   -1.0734 H   0  0  0  0  0
    5.6716   -3.7660    0.2076 H   0  0  0  0  0
    4.8457   -1.9303   -1.2022 H   0  0  0  0  0
    7.1520    1.7737   -1.0186 H   0  0  0  0  0
    5.5787    0.7178    0.4863 H   0  0  0  0  0
    4.2918    1.3998   -0.5384 H   0  0  0  0  0
    5.0934    3.6911   -0.0128 H   0  0  0  0  0
    4.7657    3.7389    2.4557 H   0  0  0  0  0
    5.0058    2.0170    2.5624 H   0  0  0  0  0
    2.2545    3.9277    3.5238 H   0  0  0  0  0
    2.5900    2.2657    3.9851 H   0  0  0  0  0
    0.4348    1.5212    3.0227 H   0  0  0  0  0
    0.8810    3.0129    5.4512 H   0  0  0  0  0
   -0.2307    1.7017    5.1299 H   0  0  0  0  0
   -1.4827    3.5918    5.9768 H   0  0  0  0  0
   -0.7686    4.6855    4.7989 H   0  0  0  0  0
   -2.6524    2.3480    4.2325 H   0  0  0  0  0
   -3.0342    4.0520    4.0787 H   0  0  0  0  0
   -2.0811    2.3402    2.0663 H   0  0  0  0  0
   -2.2515    4.0784    1.9518 H   0  0  0  0  0
   -0.0015    3.1580    1.3159 H   0  0  0  0  0
    0.0321    4.4868    2.4664 H   0  0  0  0  0
    1.6974    3.5763    0.1345 H   0  0  0  0  0
    6.8883    4.0230    1.1771 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 11  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 25  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 24  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
Cgp-54626

>  <PubChem CID>
197584

>  <Formula>
C18H28Cl2NO3P

>  <Molecular Weight>
408.300000

>  <IUPAC Name>
cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1

>  <InChI Key>
JGGVBBYJRQOPPA-BBRMVZONSA-N

