
 CHEMBL39442

 53 53  0  0  0  0  0  0  0  0999 V2000
    7.6522   12.2540   -1.5446 C   0  0  0  0  0
    6.8586   10.9528   -1.5107 C   0  0  0  0  0
    6.7674   10.2793   -0.1946 N   0  0  0  0  0
    5.9093   11.0166    0.7665 C   0  0  0  0  0
    6.5305   12.2576    1.3978 C   0  0  0  0  0
    6.1655    8.9223   -0.3733 C   0  0  0  0  0
    6.9745    7.8977   -1.1952 C   0  0  0  0  0
    8.2935    7.6335   -0.6505 N   0  0  0  0  0
    9.1119    6.6796   -1.2320 C   0  0  0  0  0
    8.7621    6.0367   -2.2152 O   0  0  0  0  0
   10.4521    6.4675   -0.6007 C   0  0  0  0  0
   11.1083    7.5569   -0.0079 C   0  0  0  0  0
   12.3641    7.3872    0.5782 C   0  0  0  0  0
   12.9889    6.1313    0.6040 C   0  0  0  0  0
   12.3571    5.0658   -0.0477 C   0  0  0  0  0
   11.0822    5.2059   -0.6193 C   0  0  0  0  0
   10.4568    4.1643   -1.2558 O   0  0  0  0  0
   10.6359    2.8667   -0.7134 C   0  0  0  0  0
   11.7556    2.0468   -1.3542 C   0  0  0  0  0
   12.7141    1.6574   -0.6812 O   0  0  0  0  0
   11.6299    1.7234   -2.8397 C   0  0  0  0  0
   12.2903    2.8097   -3.6788 C   0  0  0  0  0
   12.2496    0.3593   -3.1428 C   0  0  0  0  0
   14.3133    5.9655    1.0438 N   0  0  0  0  0
   13.1288    8.7650    1.2922 Cl  0  0  0  0  0
    8.5978   12.1637   -1.0013 H   0  0  0  0  0
    7.0834   13.0945   -1.1447 H   0  0  0  0  0
    7.8899   12.5118   -2.5830 H   0  0  0  0  0
    7.3841   10.2941   -2.2093 H   0  0  0  0  0
    5.8602   11.1232   -1.9334 H   0  0  0  0  0
    5.6893   10.3509    1.6118 H   0  0  0  0  0
    4.9399   11.2710    0.3185 H   0  0  0  0  0
    7.6014   12.1296    1.5817 H   0  0  0  0  0
    6.0512   12.4601    2.3626 H   0  0  0  0  0
    6.3741   13.1483    0.7860 H   0  0  0  0  0
    5.1643    9.0132   -0.8152 H   0  0  0  0  0
    6.0342    8.4736    0.6208 H   0  0  0  0  0
    7.0863    8.2039   -2.2398 H   0  0  0  0  0
    6.4298    6.9459   -1.2070 H   0  0  0  0  0
    8.5738    8.1663    0.1618 H   0  0  0  0  0
   10.6698    8.5505   -0.0309 H   0  0  0  0  0
   12.8967    4.1265   -0.1185 H   0  0  0  0  0
    9.7052    2.3115   -0.8798 H   0  0  0  0  0
   10.7731    2.8904    0.3753 H   0  0  0  0  0
   10.5622    1.6700   -3.0827 H   0  0  0  0  0
   13.3682    2.8588   -3.4884 H   0  0  0  0  0
   11.8733    3.7965   -3.4585 H   0  0  0  0  0
   12.1426    2.6155   -4.7465 H   0  0  0  0  0
   13.3271    0.3537   -2.9420 H   0  0  0  0  0
   12.1019    0.0881   -4.1933 H   0  0  0  0  0
   11.7956   -0.4215   -2.5230 H   0  0  0  0  0
   14.5521    5.0227    1.3347 H   0  0  0  0  0
   14.6028    6.6749    1.7166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39442

>  <PubChem CID>
14116895

>  <Formula>
C18H28ClN3O3

>  <Molecular Weight>
369.890000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-methyl-2-oxobutoxy)benzamide

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(=O)C(C)C)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(=O)C(C)C)N)Cl

>  <InChI Std. ID>
InChI=1S/C18H28ClN3O3/c1-5-22(6-2)8-7-21-18(24)13-9-14(19)15(20)10-17(13)25-11-16(23)12(3)4/h9-10,12H,5-8,11,20H2,1-4H3,(H,21,24)

>  <InChI Key>
MSCZCXPVLRFFCL-UHFFFAOYSA-N

