
 CHEMBL3633896

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.2755    2.8712   -0.1164 C   0  0  0  0  0
    1.0229    2.0719    0.9575 C   0  0  0  0  0
    0.8411    0.5599    0.8816 C   0  0  0  0  0
    0.1526   -0.0870   -0.1565 C   0  0  0  0  0
    0.0064   -1.4777   -0.1649 C   0  0  0  0  0
    0.5519   -2.2468    0.8584 C   0  0  0  0  0
    1.2440   -1.6274    1.8944 C   0  0  0  0  0
    1.3843   -0.2378    1.9078 C   0  0  0  0  0
    2.4413    2.3951    0.9130 N   0  0  0  0  0
    2.9476    3.5788    1.3987 C   0  0  0  0  0
    2.2452    4.4600    1.8861 O   0  0  0  0  0
    4.4771    3.6934    1.3715 C   0  0  0  0  0
    5.1241    2.7936    0.4202 N   0  0  0  0  0
    5.5932    1.5570    0.8045 C   0  0  0  0  0
    5.4456    1.1373    1.9477 O   0  0  0  0  0
    6.2411    0.6963   -0.2300 C   0  0  0  0  0
    6.5300    1.1350   -1.5280 C   0  0  0  0  0
    7.1282    0.2602   -2.4378 C   0  0  0  0  0
    7.4534   -1.0438   -2.0706 C   0  0  0  0  0
    7.1798   -1.4835   -0.7778 C   0  0  0  0  0
    6.5759   -0.6179    0.1362 C   0  0  0  0  0
    7.4688    0.8027   -4.0359 Cl  0  0  0  0  0
    0.3978    3.9487    0.0355 H   0  0  0  0  0
   -0.7982    2.6583   -0.0961 H   0  0  0  0  0
    0.6555    2.6460   -1.1195 H   0  0  0  0  0
    0.6353    2.3975    1.9323 H   0  0  0  0  0
   -0.2898    0.4738   -0.9760 H   0  0  0  0  0
   -0.5382   -1.9589   -0.9733 H   0  0  0  0  0
    0.4354   -3.3264    0.8502 H   0  0  0  0  0
    1.6729   -2.2229    2.6964 H   0  0  0  0  0
    1.9262    0.2274    2.7316 H   0  0  0  0  0
    3.0978    1.6384    0.7614 H   0  0  0  0  0
    4.8555    3.5102    2.3821 H   0  0  0  0  0
    4.7359    4.7113    1.0657 H   0  0  0  0  0
    5.0960    3.0713   -0.5492 H   0  0  0  0  0
    6.3137    2.1459   -1.8534 H   0  0  0  0  0
    7.9215   -1.7184   -2.7831 H   0  0  0  0  0
    7.4348   -2.4982   -0.4791 H   0  0  0  0  0
    6.3671   -0.9760    1.1437 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633896

>  <PubChem CID>
2548543

>  <Formula>
C17H17ClN2O2

>  <Molecular Weight>
316.785000

>  <IUPAC Name>
3-chloro-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)Cl

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

>  <InChI Std. ID>
InChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1

>  <InChI Key>
MWDVCHRYCKXEBY-GFCCVEGCSA-N

