
 CHEMBL562477

 44 45  0  0  0  0  0  0  0  0999 V2000
    5.3426   -5.5528    3.9298 C   0  0  0  0  0
    5.0981   -4.3210    3.2571 O   0  0  0  0  0
    3.8438   -3.7725    3.3713 C   0  0  0  0  0
    2.9235   -4.1561    4.3596 C   0  0  0  0  0
    1.6456   -3.5835    4.4291 C   0  0  0  0  0
    1.3382   -2.5281    3.5558 C   0  0  0  0  0
    2.2457   -2.1188    2.5810 C   0  0  0  0  0
    3.4967   -2.7442    2.4715 C   0  0  0  0  0
    4.3807   -2.2615    1.3634 C   0  0  0  0  0
    4.2277   -1.1380    0.8978 O   0  0  0  0  0
    5.3113   -3.1556    0.8878 N   0  0  0  0  0
    6.3130   -2.8090   -0.1155 C   0  0  0  0  0
    7.5603   -2.2055    0.5258 C   0  0  0  0  0
    8.3562   -3.2493    1.3119 C   0  0  0  0  0
    8.7157   -4.4199    0.4947 N   0  0  0  0  0
    7.5288   -5.0309   -0.1301 C   0  0  0  0  0
    6.7034   -4.0329   -0.9417 C   0  0  0  0  0
    9.4140   -5.4506    1.2945 C   0  0  0  0  0
   10.7457   -5.0150    1.9210 C   0  0  0  0  0
   11.3174   -6.1190    2.6219 O   0  0  0  0  0
   -0.1991   -1.7393    3.6359 Cl  0  0  0  0  0
    0.8033   -3.9252    5.5041 N   0  0  0  0  0
    6.3323   -5.9053    3.6235 H   0  0  0  0  0
    4.6115   -6.3130    3.6360 H   0  0  0  0  0
    5.3613   -5.4145    5.0150 H   0  0  0  0  0
    3.1846   -4.8993    5.1064 H   0  0  0  0  0
    1.9785   -1.3161    1.8961 H   0  0  0  0  0
    5.4703   -3.9785    1.4574 H   0  0  0  0  0
    5.8640   -2.0626   -0.7814 H   0  0  0  0  0
    7.2908   -1.3762    1.1908 H   0  0  0  0  0
    8.2008   -1.7855   -0.2610 H   0  0  0  0  0
    9.2663   -2.7514    1.6648 H   0  0  0  0  0
    7.7895   -3.5555    2.2001 H   0  0  0  0  0
    7.8478   -5.8315   -0.8094 H   0  0  0  0  0
    6.8903   -5.4985    0.6308 H   0  0  0  0  0
    7.2880   -3.7088   -1.8123 H   0  0  0  0  0
    5.8066   -4.5322   -1.3283 H   0  0  0  0  0
    9.6304   -6.3152    0.6517 H   0  0  0  0  0
    8.7588   -5.8335    2.0893 H   0  0  0  0  0
   10.6044   -4.2077    2.6446 H   0  0  0  0  0
   11.4506   -4.6896    1.1497 H   0  0  0  0  0
   12.1626   -5.8083    2.9904 H   0  0  0  0  0
    0.8878   -4.8841    5.8244 H   0  0  0  0  0
   -0.1654   -3.6508    5.3433 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562477

>  <PubChem CID>
20030109

>  <Formula>
C15H22ClN3O3

>  <Molecular Weight>
327.809000

>  <IUPAC Name>
4-amino-5-chloro-N-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxybenzamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CCO)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CCO)Cl)N

>  <InChI Std. ID>
InChI=1S/C15H22ClN3O3/c1-22-14-9-13(17)12(16)8-11(14)15(21)18-10-2-4-19(5-3-10)6-7-20/h8-10,20H,2-7,17H2,1H3,(H,18,21)

>  <InChI Key>
BGUPBAJOPHUCTR-UHFFFAOYSA-N

