
 CGP 54626 HYDROCHLORIDE

 55 55  0  0  0  0  0  0  0  0999 V2000
    9.5182    2.9206   -2.8310 C   0  0  0  0  0
    8.5638    3.3805   -1.7242 C   0  0  0  0  0
    9.2847    3.4633   -0.3860 C   0  0  0  0  0
    9.3724    4.6946    0.2870 C   0  0  0  0  0
   10.0077    4.7818    1.5305 C   0  0  0  0  0
   10.5669    3.6330    2.1137 C   0  0  0  0  0
   10.4847    2.4052    1.4467 C   0  0  0  0  0
    9.8498    2.3180    0.2068 C   0  0  0  0  0
   11.3666    3.7059    3.6782 Cl  0  0  0  0  0
   10.0864    6.3396    2.3438 Cl  0  0  0  0  0
    7.3942    2.4824   -1.6621 N   0  0  0  0  0
    6.3973    2.9479   -0.6867 C   0  0  0  0  0
    5.1623    2.0365   -0.6790 C   0  0  0  0  0
    4.2003    2.4844    0.4281 C   0  0  0  0  0
    2.6460    1.4525    0.5306 P   0  0  0  0  0
    1.7758    1.8215   -0.7018 O   0  0  0  0  0
    2.6265   -0.4108    0.7526 C   0  0  0  0  0
    3.2769   -1.2184   -0.3948 C   0  0  0  0  0
    3.2817   -2.7188   -0.0220 C   0  0  0  0  0
    3.9184   -3.5620   -1.1362 C   0  0  0  0  0
    3.1595   -3.3635   -2.4529 C   0  0  0  0  0
    3.1694   -1.8832   -2.8454 C   0  0  0  0  0
    2.5344   -1.0295   -1.7401 C   0  0  0  0  0
    1.7107    2.1340    1.8301 O   0  0  0  0  0
    4.5197    2.0874   -1.9265 O   0  0  0  0  0
   -0.6456   -4.0288   -6.1722 Cl  0  0  0  0  0
   10.3777    3.6203   -2.9086 H   0  0  0  0  0
    8.9861    2.9081   -3.8062 H   0  0  0  0  0
    9.9048    1.8991   -2.6308 H   0  0  0  0  0
    8.2082    4.3940   -2.0206 H   0  0  0  0  0
    8.9387    5.5851   -0.1510 H   0  0  0  0  0
   10.9117    1.5169    1.8935 H   0  0  0  0  0
    9.7913    1.3577   -0.2882 H   0  0  0  0  0
    7.6956    1.5097   -1.4181 H   0  0  0  0  0
    6.0826    3.9869   -0.9316 H   0  0  0  0  0
    6.8405    2.9412    0.3343 H   0  0  0  0  0
    5.4826    0.9989   -0.4398 H   0  0  0  0  0
    3.8987    3.5429    0.2734 H   0  0  0  0  0
    4.7208    2.4052    1.4067 H   0  0  0  0  0
    1.5709   -0.7336    0.8754 H   0  0  0  0  0
    3.1674   -0.6238    1.7000 H   0  0  0  0  0
    4.3313   -0.8972   -0.5140 H   0  0  0  0  0
    2.2386   -3.0693    0.1452 H   0  0  0  0  0
    3.8546   -2.8750    0.9180 H   0  0  0  0  0
    4.9807   -3.2603   -1.2702 H   0  0  0  0  0
    3.8952   -4.6358   -0.8516 H   0  0  0  0  0
    3.6366   -3.9659   -3.2554 H   0  0  0  0  0
    2.1094   -3.7109   -2.3347 H   0  0  0  0  0
    4.2174   -1.5501   -3.0141 H   0  0  0  0  0
    2.6044   -1.7450   -3.7929 H   0  0  0  0  0
    2.5790    0.0243   -2.0714 H   0  0  0  0  0
    1.4669   -1.3203   -1.6220 H   0  0  0  0  0
    0.7667    2.1000    1.5331 H   0  0  0  0  0
    4.9303    1.3825   -2.4922 H   0  0  0  0  0
    0.1161   -4.6954   -5.2408 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 11  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 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 25  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  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 40  1  0  0  0
 17 41  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  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 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
M  END

>  <Chemical Name>
CGP 54626 HYDROCHLORIDE

>  <PubChem CID>
197583

>  <Formula>
C18H29Cl3NO3P

>  <Molecular Weight>
444.758000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H28Cl2NO3P.ClH/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);1H/t13-,16-;/m0./s1

>  <InChI Key>
ZQCFHOVIXCJPLE-LINSIKMZSA-N

