
 CHEMBL1807278

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.3134    2.4559    3.2328 C   0  0  0  0  0
    3.5924    3.6035    2.2634 C   0  0  0  0  0
    2.3114    4.3960    1.9820 C   0  0  0  0  0
    2.5214    5.4910    0.9424 C   0  0  0  0  0
    1.2833    6.1556    0.7243 O   0  0  0  0  0
    4.6192    4.4744    2.8197 N   0  0  0  0  0
    5.9590    4.3264    2.5331 C   0  0  0  0  0
    6.3944    3.4881    1.7436 O   0  0  0  0  0
    6.8884    5.3219    3.2543 C   0  0  0  0  0
    7.2491    4.8432    4.6707 C   0  0  0  0  0
    6.0890    4.7913    5.6405 C   0  0  0  0  0
    5.7476    3.5809    6.2617 C   0  0  0  0  0
    4.6705    3.5174    7.1481 C   0  0  0  0  0
    3.9267    4.6632    7.4167 C   0  0  0  0  0
    4.2614    5.8761    6.8188 C   0  0  0  0  0
    5.3484    5.9439    5.9437 C   0  0  0  0  0
    2.5899    4.5807    8.4958 Cl  0  0  0  0  0
    8.0814    5.4572    2.4159 N   0  0  0  0  0
    8.9067    6.5525    2.4966 C   0  0  0  0  0
    8.7224    7.4408    3.3260 O   0  0  0  0  0
   10.0565    6.5456    1.5021 C   0  0  0  0  0
   10.4575    7.9001    0.9552 C   0  0  0  0  0
   11.8058    8.1474    0.6486 C   0  0  0  0  0
   12.2011    9.3714    0.1018 C   0  0  0  0  0
   11.2498   10.3556   -0.1518 C   0  0  0  0  0
    9.9063   10.1223    0.1273 C   0  0  0  0  0
    9.5107    8.8956    0.6679 C   0  0  0  0  0
   11.7358   11.8644   -0.8210 Cl  0  0  0  0  0
    4.2265    1.8879    3.4410 H   0  0  0  0  0
    2.5714    1.7657    2.8184 H   0  0  0  0  0
    2.9334    2.8307    4.1900 H   0  0  0  0  0
    3.9643    3.1766    1.3242 H   0  0  0  0  0
    1.9257    4.8478    2.9056 H   0  0  0  0  0
    1.5220    3.7200    1.6289 H   0  0  0  0  0
    2.8641    5.0697   -0.0078 H   0  0  0  0  0
    3.2487    6.2329    1.2866 H   0  0  0  0  0
    1.4430    6.8454    0.0569 H   0  0  0  0  0
    4.3538    5.0558    3.6066 H   0  0  0  0  0
    6.3954    6.3015    3.2806 H   0  0  0  0  0
    8.0133    5.4982    5.1085 H   0  0  0  0  0
    7.7163    3.8515    4.6030 H   0  0  0  0  0
    6.3192    2.6760    6.0627 H   0  0  0  0  0
    4.4202    2.5734    7.6254 H   0  0  0  0  0
    3.6869    6.7728    7.0376 H   0  0  0  0  0
    5.6125    6.9050    5.5047 H   0  0  0  0  0
    8.2421    4.7248    1.7289 H   0  0  0  0  0
    9.8058    5.9034    0.6502 H   0  0  0  0  0
   10.9067    6.0894    2.0247 H   0  0  0  0  0
   12.5619    7.3875    0.8358 H   0  0  0  0  0
   13.2492    9.5487   -0.1232 H   0  0  0  0  0
    9.1616   10.8886   -0.0698 H   0  0  0  0  0
    8.4549    8.7363    0.8780 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1807278

>  <PubChem CID>
56670128

>  <Formula>
C21H24Cl2N2O3

>  <Molecular Weight>
423.334000

>  <IUPAC Name>
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(4-hydroxybutan-2-yl)propanamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CCO)NC(=O)C(CC1=CC=C(C=C1)Cl)NC(=O)CC2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
CC(CCO)NC(=O)[C@@H](CC1=CC=C(C=C1)Cl)NC(=O)CC2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C21H24Cl2N2O3/c1-14(10-11-26)24-21(28)19(12-15-2-6-17(22)7-3-15)25-20(27)13-16-4-8-18(23)9-5-16/h2-9,14,19,26H,10-13H2,1H3,(H,24,28)(H,25,27)/t14?,19-/m1/s1

>  <InChI Key>
BVRSPIJLGRQHSF-JANGERMGSA-N

