
 CHEMBL3633889

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.9216    0.6765    1.8379 C   0  0  0  0  0
    1.6202    0.7992    0.4774 C   0  0  0  0  0
    0.6470    0.8611   -0.6932 C   0  0  0  0  0
   -0.6085    1.4832   -0.6026 C   0  0  0  0  0
   -1.4649    1.5347   -1.7049 C   0  0  0  0  0
   -1.0725    0.9826   -2.9214 C   0  0  0  0  0
    0.1790    0.3839   -3.0381 C   0  0  0  0  0
    1.0338    0.3264   -1.9350 C   0  0  0  0  0
    2.4916    1.9633    0.4235 N   0  0  0  0  0
    3.6171    2.0875    1.2079 C   0  0  0  0  0
    3.9677    1.2404    2.0261 O   0  0  0  0  0
    4.4848    3.3199    0.9077 C   0  0  0  0  0
    3.7418    4.4595    0.3801 N   0  0  0  0  0
    3.4861    4.5777   -0.9662 C   0  0  0  0  0
    3.8463    3.7366   -1.7801 O   0  0  0  0  0
    2.6387    5.7206   -1.3970 C   0  0  0  0  0
    2.5729    6.9141   -0.6698 C   0  0  0  0  0
    1.7455    7.9442   -1.1184 C   0  0  0  0  0
    0.9925    7.8034   -2.2820 C   0  0  0  0  0
    1.0754    6.6174   -3.0086 C   0  0  0  0  0
    1.8952    5.5777   -2.5760 C   0  0  0  0  0
    0.0630    6.4152   -4.5916 Br  0  0  0  0  0
    1.6550    9.4092   -0.2192 Cl  0  0  0  0  0
    1.6401    0.4658    2.6359 H   0  0  0  0  0
    0.1890   -0.1377    1.8341 H   0  0  0  0  0
    0.4072    1.6031    2.1155 H   0  0  0  0  0
    2.2531   -0.0903    0.3568 H   0  0  0  0  0
   -0.9412    1.9366    0.3276 H   0  0  0  0  0
   -2.4395    2.0077   -1.6134 H   0  0  0  0  0
   -1.7397    1.0226   -3.7784 H   0  0  0  0  0
    0.4918   -0.0391   -3.9895 H   0  0  0  0  0
    2.0112   -0.1393   -2.0501 H   0  0  0  0  0
    2.5447    2.4368   -0.4730 H   0  0  0  0  0
    5.2686    3.0273    0.2013 H   0  0  0  0  0
    4.9433    3.6512    1.8444 H   0  0  0  0  0
    3.2081    5.0036    1.0460 H   0  0  0  0  0
    3.1708    7.0608    0.2244 H   0  0  0  0  0
    0.3518    8.6146   -2.6203 H   0  0  0  0  0
    1.9540    4.6524   -3.1472 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3633889

>  <PubChem CID>
122195645

>  <Formula>
C17H16BrClN2O2

>  <Molecular Weight>
395.681000

>  <IUPAC Name>
3-bromo-5-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C17H16BrClN2O2/c1-11(12-5-3-2-4-6-12)21-16(22)10-20-17(23)13-7-14(18)9-15(19)8-13/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1

>  <InChI Key>
VWKUWZVFYKVZAP-NSHDSACASA-N

