
 CHEMBL289864

 52 52  0  0  0  0  0  0  0  0999 V2000
    3.9467    0.8055   -1.4131 C   0  0  0  0  0
    3.7196    1.1899    0.0462 C   0  0  0  0  0
    4.2369    2.5235    0.4008 N   0  0  0  0  0
    3.7307    2.9668    1.7092 C   0  0  0  0  0
    4.1148    2.1069    2.9104 C   0  0  0  0  0
    5.7028    2.6034    0.2558 C   0  0  0  0  0
    6.3412    3.9715    0.5608 C   0  0  0  0  0
    7.7663    3.9874    0.2680 N   0  0  0  0  0
    8.4858    5.1598    0.2548 C   0  0  0  0  0
    7.9520    6.2562    0.3966 O   0  0  0  0  0
    9.9765    5.0707    0.1082 C   0  0  0  0  0
   10.6844    6.2614    0.3515 C   0  0  0  0  0
   12.0766    6.2895    0.2906 C   0  0  0  0  0
   12.8064    5.1275    0.0039 C   0  0  0  0  0
   12.0972    3.9621   -0.3142 C   0  0  0  0  0
   10.6944    3.9037   -0.2233 C   0  0  0  0  0
    9.9922    2.7529   -0.4888 O   0  0  0  0  0
   10.6916    1.5152   -0.3097 C   0  0  0  0  0
    9.6802    0.3963   -0.0599 C   0  0  0  0  0
    8.8201    0.0625   -1.2823 C   0  0  0  0  0
    7.8850   -1.1011   -0.9762 C   0  0  0  0  0
    8.0112    1.1717   -1.6480 O   0  0  0  0  0
   14.2002    5.1529   -0.1860 N   0  0  0  0  0
   12.8895    7.7794    0.6235 Cl  0  0  0  0  0
    3.3905   -0.1086   -1.6464 H   0  0  0  0  0
    5.0014    0.6023   -1.6216 H   0  0  0  0  0
    3.5999    1.5924   -2.0902 H   0  0  0  0  0
    4.1546    0.4130    0.6866 H   0  0  0  0  0
    2.6350    1.1743    0.2125 H   0  0  0  0  0
    2.6352    3.0178    1.6593 H   0  0  0  0  0
    4.0388    4.0014    1.8966 H   0  0  0  0  0
    3.6661    1.1101    2.8510 H   0  0  0  0  0
    3.7475    2.5732    3.8310 H   0  0  0  0  0
    5.1987    1.9961    3.0054 H   0  0  0  0  0
    5.9536    2.3884   -0.7874 H   0  0  0  0  0
    6.1961    1.8327    0.8621 H   0  0  0  0  0
    6.2406    4.2271    1.6210 H   0  0  0  0  0
    5.8584    4.7616   -0.0253 H   0  0  0  0  0
    8.2614    3.1081    0.1878 H   0  0  0  0  0
   10.1441    7.1741    0.5989 H   0  0  0  0  0
   12.6669    3.0988   -0.6446 H   0  0  0  0  0
   11.3510    1.5657    0.5651 H   0  0  0  0  0
   11.2836    1.2975   -1.2064 H   0  0  0  0  0
    9.0242    0.7047    0.7641 H   0  0  0  0  0
   10.2239   -0.5019    0.2550 H   0  0  0  0  0
    9.4518   -0.1977   -2.1387 H   0  0  0  0  0
    7.2069   -0.8521   -0.1518 H   0  0  0  0  0
    8.4444   -2.0028   -0.7092 H   0  0  0  0  0
    7.2539   -1.3250   -1.8428 H   0  0  0  0  0
    8.5972    1.9067   -1.9081 H   0  0  0  0  0
   14.6722    4.2751    0.0041 H   0  0  0  0  0
   14.6427    5.9421    0.2841 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  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 40  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289864

>  <PubChem CID>
14116936

>  <Formula>
C17H28ClN3O3

>  <Molecular Weight>
357.879000

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

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCCC(C)O)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCCC(C)O)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H28ClN3O3/c1-4-21(5-2)8-7-20-17(23)13-10-14(18)15(19)11-16(13)24-9-6-12(3)22/h10-12,22H,4-9,19H2,1-3H3,(H,20,23)

>  <InChI Key>
GCTXIRBZSHJNFY-UHFFFAOYSA-N

