
 CHEMBL39689

 53 53  0  0  0  0  0  0  0  0999 V2000
    6.2454    6.2322   -4.2512 C   0  0  0  0  0
    5.2818    6.1458   -3.0745 C   0  0  0  0  0
    5.7554    5.2785   -1.9794 N   0  0  0  0  0
    4.9833    5.5333   -0.7480 C   0  0  0  0  0
    3.5001    5.1712   -0.7887 C   0  0  0  0  0
    5.7880    3.8524   -2.3698 C   0  0  0  0  0
    6.2634    2.8303   -1.3086 C   0  0  0  0  0
    7.6469    3.0177   -0.9149 N   0  0  0  0  0
    8.0253    3.5183    0.3058 C   0  0  0  0  0
    7.2624    3.7965    1.2217 O   0  0  0  0  0
    9.4746    3.7951    0.4577 C   0  0  0  0  0
    9.8202    5.0410    0.9970 C   0  0  0  0  0
   11.1600    5.3954    1.1186 C   0  0  0  0  0
   12.1771    4.5321    0.6713 C   0  0  0  0  0
   11.8185    3.2566    0.2103 C   0  0  0  0  0
   10.4732    2.8753    0.0973 C   0  0  0  0  0
   10.0785    1.6483   -0.3731 O   0  0  0  0  0
   10.9665    0.5622   -0.0962 C   0  0  0  0  0
   10.2881   -0.6800   -0.2963 O   0  0  0  0  0
   11.1560   -1.7810   -0.0296 C   0  0  0  0  0
   10.4190   -3.0971   -0.2528 C   0  0  0  0  0
   11.3361   -4.1756   -0.0664 O   0  0  0  0  0
   10.6949   -5.4380   -0.1896 C   0  0  0  0  0
   13.5396    4.8244    0.8704 N   0  0  0  0  0
   11.5496    6.9482    1.7713 Cl  0  0  0  0  0
    5.8859    6.9800   -4.9685 H   0  0  0  0  0
    6.3260    5.2823   -4.7882 H   0  0  0  0  0
    7.2448    6.5362   -3.9240 H   0  0  0  0  0
    4.2978    5.8230   -3.4386 H   0  0  0  0  0
    5.1599    7.1693   -2.6961 H   0  0  0  0  0
    5.0748    6.5955   -0.4877 H   0  0  0  0  0
    5.4432    5.0139    0.0945 H   0  0  0  0  0
    2.9596    5.7595   -1.5356 H   0  0  0  0  0
    3.0435    5.3795    0.1851 H   0  0  0  0  0
    3.3443    4.1095   -1.0014 H   0  0  0  0  0
    6.4721    3.7438   -3.2194 H   0  0  0  0  0
    4.7987    3.5377   -2.7269 H   0  0  0  0  0
    6.2073    1.8265   -1.7441 H   0  0  0  0  0
    5.6126    2.8336   -0.4270 H   0  0  0  0  0
    8.3702    2.7799   -1.5827 H   0  0  0  0  0
    9.0373    5.7307    1.3062 H   0  0  0  0  0
   12.6159    2.5754   -0.0706 H   0  0  0  0  0
   11.3144    0.6078    0.9431 H   0  0  0  0  0
   11.8113    0.6076   -0.7926 H   0  0  0  0  0
   11.5151   -1.7349    1.0059 H   0  0  0  0  0
   12.0328   -1.7338   -0.6868 H   0  0  0  0  0
   10.0071   -3.1289   -1.2683 H   0  0  0  0  0
    9.5836   -3.1816    0.4527 H   0  0  0  0  0
   11.4568   -6.2190   -0.1168 H   0  0  0  0  0
   10.1949   -5.5268   -1.1584 H   0  0  0  0  0
    9.9742   -5.5773    0.6226 H   0  0  0  0  0
   14.1663    4.3977    0.1963 H   0  0  0  0  0
   13.7092    5.8241    0.9784 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 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  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>
CHEMBL39689

>  <PubChem CID>
14116940

>  <Formula>
C17H28ClN3O4

>  <Molecular Weight>
373.878000

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

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCOCCOC)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCOCCOC)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H28ClN3O4/c1-4-21(5-2)7-6-20-17(22)13-10-14(18)15(19)11-16(13)25-12-24-9-8-23-3/h10-11H,4-9,12,19H2,1-3H3,(H,20,22)

>  <InChI Key>
ZVPMWLYIHMIYJK-UHFFFAOYSA-N

