
 CHEMBL3633891

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.1292   -0.3768    1.5683 C   0  0  0  0  0
    2.5626   -0.0461    0.1320 C   0  0  0  0  0
    1.3499   -0.0570   -0.7918 C   0  0  0  0  0
    1.2910   -0.9664   -1.8597 C   0  0  0  0  0
    0.1747   -1.0126   -2.6983 C   0  0  0  0  0
   -0.8954   -0.1469   -2.4861 C   0  0  0  0  0
   -0.8503    0.7678   -1.4369 C   0  0  0  0  0
    0.2634    0.8133   -0.5956 C   0  0  0  0  0
    3.2691    1.2408    0.0171 N   0  0  0  0  0
    4.5491    1.2628    0.7426 C   0  0  0  0  0
    5.2596    2.6133    0.5621 C   0  0  0  0  0
    5.5619    2.8807   -0.8311 N   0  0  0  0  0
    6.8520    3.0149   -1.2886 C   0  0  0  0  0
    7.8413    2.9164   -0.5684 O   0  0  0  0  0
    7.0235    3.2774   -2.7440 C   0  0  0  0  0
    6.0387    3.9224   -3.5015 C   0  0  0  0  0
    6.2659    4.1694   -4.8553 C   0  0  0  0  0
    7.4628    3.7868   -5.4608 C   0  0  0  0  0
    8.4507    3.1567   -4.7053 C   0  0  0  0  0
    8.2337    2.9074   -3.3493 C   0  0  0  0  0
    5.0592    4.9686   -5.7877 Cl  0  0  0  0  0
    2.9929   -0.5725    2.2117 H   0  0  0  0  0
    1.5023   -1.2759    1.5904 H   0  0  0  0  0
    1.5532    0.4386    2.0204 H   0  0  0  0  0
    3.2441   -0.8406   -0.1997 H   0  0  0  0  0
    2.1155   -1.6517   -2.0443 H   0  0  0  0  0
    0.1413   -1.7262   -3.5180 H   0  0  0  0  0
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   -1.6836    1.4457   -1.2717 H   0  0  0  0  0
    0.2738    1.5331    0.2187 H   0  0  0  0  0
    2.6660    1.9820    0.3698 H   0  0  0  0  0
    5.1988    0.4616    0.3710 H   0  0  0  0  0
    4.3900    1.1103    1.8148 H   0  0  0  0  0
    6.1738    2.6323    1.1645 H   0  0  0  0  0
    4.6152    3.4291    0.9088 H   0  0  0  0  0
    4.7920    2.7581   -1.4791 H   0  0  0  0  0
    5.1138    4.2611   -3.0454 H   0  0  0  0  0
    7.6347    3.9853   -6.5158 H   0  0  0  0  0
    9.3902    2.8656   -5.1679 H   0  0  0  0  0
    9.0119    2.4251   -2.7598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
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 10 33  1  0  0  0
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 12 13  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
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 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633891

>  <PubChem CID>
122195646

>  <Formula>
C17H19ClN2O

>  <Molecular Weight>
302.802000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C17H19ClN2O/c1-13(14-6-3-2-4-7-14)19-10-11-20-17(21)15-8-5-9-16(18)12-15/h2-9,12-13,19H,10-11H2,1H3,(H,20,21)/t13-/m0/s1

>  <InChI Key>
AVCACUSFRFRYKZ-ZDUSSCGKSA-N

