
 CHEMBL43567

 57 58  0  0  0  0  0  0  0  0999 V2000
    3.5962    2.7795   -0.2182 C   0  0  0  0  0
    4.0779    1.7900    0.8376 C   0  0  0  0  0
    5.3771    2.1450    1.4389 N   0  0  0  0  0
    5.9204    1.0178    2.2184 C   0  0  0  0  0
    5.1647    0.6411    3.4908 C   0  0  0  0  0
    5.2998    3.4158    2.1966 C   0  0  0  0  0
    6.5954    3.8691    2.8946 C   0  0  0  0  0
    7.6943    4.1180    1.9828 N   0  0  0  0  0
    7.9173    5.3600    1.4438 C   0  0  0  0  0
    7.1750    6.3196    1.6539 O   0  0  0  0  0
    9.1677    5.5567    0.6568 C   0  0  0  0  0
    9.7100    6.8534    0.7142 C   0  0  0  0  0
   10.9093    7.1520    0.0735 C   0  0  0  0  0
   11.5770    6.1796   -0.6817 C   0  0  0  0  0
   11.0479    4.8818   -0.7080 C   0  0  0  0  0
    9.8340    4.5557   -0.0728 C   0  0  0  0  0
    9.2949    3.2905   -0.0967 O   0  0  0  0  0
    9.6904    2.4548   -1.1975 C   0  0  0  0  0
    9.0783    1.0653   -1.0616 C   0  0  0  0  0
    9.4049    0.1909   -2.2520 C   0  0  0  0  0
    9.3078   -1.1388   -1.7455 O   0  0  0  0  0
    9.6250   -1.0294   -0.3518 C   0  0  0  0  0
    9.6819    0.3526    0.0285 O   0  0  0  0  0
   10.9883   -1.6585   -0.0863 C   0  0  0  0  0
    8.5280   -1.7249    0.4422 C   0  0  0  0  0
   12.8614    6.4001   -1.2109 N   0  0  0  0  0
   11.5510    8.7510    0.2172 Cl  0  0  0  0  0
    2.7239    2.3696   -0.7393 H   0  0  0  0  0
    4.3726    2.9740   -0.9652 H   0  0  0  0  0
    3.2890    3.7317    0.2252 H   0  0  0  0  0
    4.1715    0.8174    0.3379 H   0  0  0  0  0
    3.3005    1.6827    1.6034 H   0  0  0  0  0
    6.9662    1.2209    2.4730 H   0  0  0  0  0
    5.9693    0.1335    1.5707 H   0  0  0  0  0
    5.1548    1.4574    4.2187 H   0  0  0  0  0
    5.6516   -0.2165    3.9680 H   0  0  0  0  0
    4.1301    0.3526    3.2802 H   0  0  0  0  0
    4.5050    3.3555    2.9512 H   0  0  0  0  0
    5.0191    4.2207    1.5077 H   0  0  0  0  0
    6.9389    3.1368    3.6323 H   0  0  0  0  0
    6.3848    4.7932    3.4513 H   0  0  0  0  0
    8.2307    3.3289    1.6332 H   0  0  0  0  0
    9.2039    7.6265    1.2913 H   0  0  0  0  0
   11.6371    4.1278   -1.2165 H   0  0  0  0  0
   10.7764    2.3236   -1.1956 H   0  0  0  0  0
    9.3607    2.9198   -2.1334 H   0  0  0  0  0
    7.9996    1.1104   -0.8674 H   0  0  0  0  0
   10.4325    0.3366   -2.6059 H   0  0  0  0  0
    8.7206    0.3320   -3.0926 H   0  0  0  0  0
   11.7662   -1.1509   -0.6700 H   0  0  0  0  0
   11.0048   -2.7136   -0.3751 H   0  0  0  0  0
   11.2682   -1.5688    0.9685 H   0  0  0  0  0
    7.5522   -1.2878    0.2067 H   0  0  0  0  0
    8.6841   -1.6139    1.5202 H   0  0  0  0  0
    8.4712   -2.7895    0.1915 H   0  0  0  0  0
   13.0939    5.8354   -2.0201 H   0  0  0  0  0
   13.0616    7.3901   -1.3521 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  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 43  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
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 19 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 25  1  0  0  0
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 26 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43567

>  <PubChem CID>
14116920

>  <Formula>
C19H30ClN3O4

>  <Molecular Weight>
399.916000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzamide

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2COC(O2)(C)C)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2COC(O2)(C)C)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H30ClN3O4/c1-5-23(6-2)8-7-22-18(24)14-9-15(20)16(21)10-17(14)25-11-13-12-26-19(3,4)27-13/h9-10,13H,5-8,11-12,21H2,1-4H3,(H,22,24)

>  <InChI Key>
WGRGESBZCGZKAN-UHFFFAOYSA-N

