
 CHEMBL289415

 49 49  0  0  0  0  0  0  0  0999 V2000
    3.5534    0.5304    3.3150 C   0  0  0  0  0
    2.7764    1.8431    3.3060 C   0  0  0  0  0
    3.0298    2.6663    2.1109 N   0  0  0  0  0
    1.9947    3.6972    1.9394 C   0  0  0  0  0
    1.8895    4.7390    3.0493 C   0  0  0  0  0
    4.4152    3.1788    2.0835 C   0  0  0  0  0
    4.7873    4.0490    0.8678 C   0  0  0  0  0
    6.1927    4.4199    0.8805 N   0  0  0  0  0
    7.1578    3.6329    0.2955 C   0  0  0  0  0
    6.9064    2.5984   -0.3133 O   0  0  0  0  0
    8.5651    4.1327    0.3589 C   0  0  0  0  0
    9.3918    3.7503   -0.7114 C   0  0  0  0  0
   10.7077    4.2005   -0.7844 C   0  0  0  0  0
   11.2202    5.0729    0.1855 C   0  0  0  0  0
   10.4122    5.3932    1.2857 C   0  0  0  0  0
    9.0825    4.9445    1.3869 C   0  0  0  0  0
    8.2683    5.2292    2.4597 O   0  0  0  0  0
    8.8039    6.0876    3.4719 C   0  0  0  0  0
    7.7969    6.2361    4.5841 C   0  0  0  0  0
    6.9346    7.2653    4.6342 C   0  0  0  0  0
    7.8630    5.2066    5.6770 C   0  0  0  0  0
   12.5760    5.4493    0.2073 N   0  0  0  0  0
   11.6810    3.7044   -2.1244 Cl  0  0  0  0  0
    3.2278   -0.0864    4.1594 H   0  0  0  0  0
    4.6296    0.6897    3.4282 H   0  0  0  0  0
    3.3786   -0.0388    2.3963 H   0  0  0  0  0
    2.9998    2.4002    4.2242 H   0  0  0  0  0
    1.7120    1.5784    3.3440 H   0  0  0  0  0
    1.0202    3.2013    1.8381 H   0  0  0  0  0
    2.1346    4.2077    0.9797 H   0  0  0  0  0
    1.5716    4.2871    3.9941 H   0  0  0  0  0
    1.1409    5.4917    2.7795 H   0  0  0  0  0
    2.8369    5.2600    3.2137 H   0  0  0  0  0
    5.1057    2.3276    2.0770 H   0  0  0  0  0
    4.6345    3.7429    2.9992 H   0  0  0  0  0
    4.2274    4.9889    0.8673 H   0  0  0  0  0
    4.5645    3.5150   -0.0633 H   0  0  0  0  0
    6.4925    5.1811    1.4780 H   0  0  0  0  0
    9.0004    3.1026   -1.4944 H   0  0  0  0  0
   10.8643    5.9974    2.0654 H   0  0  0  0  0
    9.0290    7.0709    3.0400 H   0  0  0  0  0
    9.7246    5.6632    3.8918 H   0  0  0  0  0
    6.9026    8.0184    3.8524 H   0  0  0  0  0
    6.2349    7.3813    5.4568 H   0  0  0  0  0
    8.8521    5.2222    6.1489 H   0  0  0  0  0
    7.6843    4.2047    5.2760 H   0  0  0  0  0
    7.1242    5.3934    6.4637 H   0  0  0  0  0
   12.7656    6.3354    0.6638 H   0  0  0  0  0
   13.0155    5.3806   -0.7099 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  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  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 39  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289415

>  <PubChem CID>
14116882

>  <Formula>
C17H26ClN3O2

>  <Molecular Weight>
339.864000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(2-methylprop-2-enoxy)benzamide

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C17H26ClN3O2/c1-5-21(6-2)8-7-20-17(22)13-9-14(18)15(19)10-16(13)23-11-12(3)4/h9-10H,3,5-8,11,19H2,1-2,4H3,(H,20,22)

>  <InChI Key>
ZOZQCFAQPINHQK-UHFFFAOYSA-N

