
 NPS-2143

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.9611   -0.2505   -0.4659 C   0  0  0  0  0
    2.4361   -0.6234   -0.7479 C   0  0  0  0  0
    2.8682   -1.6775    0.2900 C   0  0  0  0  0
    2.5970   -1.1614   -2.2132 C   0  0  0  0  0
    1.8949   -2.4725   -2.5303 C   0  0  0  0  0
    2.6246   -3.6679   -2.6404 C   0  0  0  0  0
    1.9818   -4.9047   -2.8486 C   0  0  0  0  0
    2.7030   -6.1059   -2.9608 C   0  0  0  0  0
    2.0423   -7.3268   -3.1190 C   0  0  0  0  0
    0.6520   -7.3656   -3.1622 C   0  0  0  0  0
   -0.0790   -6.1807   -3.0751 C   0  0  0  0  0
    0.5725   -4.9445   -2.9321 C   0  0  0  0  0
   -0.1486   -3.7453   -2.8719 C   0  0  0  0  0
    0.5073   -2.5243   -2.6992 C   0  0  0  0  0
    3.1711    0.6634   -0.5599 N   0  0  0  0  0
    4.6350    0.5573   -0.4797 C   0  0  0  0  0
    5.3279    1.9361   -0.3784 C   0  0  0  0  0
    4.8979    2.7877    0.8346 C   0  0  0  0  0
    5.0312    2.0409    2.0489 O   0  0  0  0  0
    4.9335    2.7141    3.2417 C   0  0  0  0  0
    5.2063    1.9693    4.4070 C   0  0  0  0  0
    5.1499    2.5973    5.6606 C   0  0  0  0  0
    4.8185    3.9507    5.7594 C   0  0  0  0  0
    4.5319    4.6813    4.6098 C   0  0  0  0  0
    4.5842    4.0657    3.3569 C   0  0  0  0  0
    5.4818    1.7532    7.1340 Cl  0  0  0  0  0
    5.5343    0.5749    4.3053 C   0  0  0  0  0
    5.7901   -0.5557    4.2351 N   0  0  0  0  0
    6.7466    1.7109   -0.3396 O   0  0  0  0  0
    0.5585    0.4034   -1.2488 H   0  0  0  0  0
    0.8509    0.2748    0.4910 H   0  0  0  0  0
    0.3217   -1.1355   -0.3936 H   0  0  0  0  0
    2.8634   -1.2603    1.3039 H   0  0  0  0  0
    3.8735   -2.0610    0.0848 H   0  0  0  0  0
    2.1871   -2.5358    0.2969 H   0  0  0  0  0
    3.6627   -1.2920   -2.4410 H   0  0  0  0  0
    2.2427   -0.4057   -2.9280 H   0  0  0  0  0
    3.7091   -3.6418   -2.5471 H   0  0  0  0  0
    3.7899   -6.0990   -2.9227 H   0  0  0  0  0
    2.6140   -8.2474   -3.2010 H   0  0  0  0  0
    0.1354   -8.3160   -3.2671 H   0  0  0  0  0
   -1.1649   -6.2284   -3.1140 H   0  0  0  0  0
   -1.2330   -3.7512   -2.9546 H   0  0  0  0  0
   -0.0869   -1.6143   -2.6715 H   0  0  0  0  0
    2.8550    1.0642    0.3252 H   0  0  0  0  0
    5.0343    0.0529   -1.3666 H   0  0  0  0  0
    4.9409   -0.0475    0.3816 H   0  0  0  0  0
    5.1276    2.5081   -1.2923 H   0  0  0  0  0
    3.8549    3.1044    0.7206 H   0  0  0  0  0
    5.5471    3.6709    0.8731 H   0  0  0  0  0
    4.7779    4.4398    6.7307 H   0  0  0  0  0
    4.2671    5.7340    4.6889 H   0  0  0  0  0
    4.3433    4.6731    2.4899 H   0  0  0  0  0
    7.1878    2.5661   -0.2066 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 15  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 29  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 27 28  3  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
NPS-2143

>  <PubChem CID>
6918446

>  <Formula>
C24H25ClN2O2

>  <Molecular Weight>
408.926000

>  <IUPAC Name>
2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(COC3=C(C(=CC=C3)Cl)C#N)O

>  <Isomeric SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H](COC3=C(C(=CC=C3)Cl)C#N)O

>  <InChI Std. ID>
InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1

>  <InChI Key>
PZUJQWHTIRWCID-HXUWFJFHSA-N

