
 CHEMBL82833

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.6370    1.7662   -1.8865 C   0  0  0  0  0
    6.4940    0.3545   -1.7777 O   0  0  0  0  0
    6.2987   -0.3711   -2.9211 C   0  0  0  0  0
    6.2732    0.2084   -4.2030 C   0  0  0  0  0
    6.0680   -0.5594   -5.3579 C   0  0  0  0  0
    5.8006   -1.9261   -5.2059 C   0  0  0  0  0
    5.8290   -2.5214   -3.9465 C   0  0  0  0  0
    6.0858   -1.7564   -2.7936 C   0  0  0  0  0
    6.0681   -2.5124   -1.4949 C   0  0  0  0  0
    5.5627   -3.6361   -1.4866 O   0  0  0  0  0
    6.6773   -1.9107   -0.2366 C   0  0  0  0  0
    6.8369   -2.9632    0.8678 C   0  0  0  0  0
    7.3276   -2.3929    2.2103 C   0  0  0  0  0
    8.7173   -1.7459    2.1131 C   0  0  0  0  0
    9.2358   -1.3246    3.4890 C   0  0  0  0  0
    9.2610   -2.4424    4.4324 N   0  0  0  0  0
    7.9229   -3.0122    4.5981 C   0  0  0  0  0
    7.3513   -3.5073    3.2711 C   0  0  0  0  0
    5.4643   -2.9177   -6.5823 Cl  0  0  0  0  0
    5.9106    0.0943   -6.5937 N   0  0  0  0  0
    7.5307    2.0286   -2.4622 H   0  0  0  0  0
    6.7637    2.1671   -0.8763 H   0  0  0  0  0
    5.7385    2.2225   -2.3148 H   0  0  0  0  0
    6.3987    1.2786   -4.3333 H   0  0  0  0  0
    5.6388   -3.5902   -3.8610 H   0  0  0  0  0
    6.0141   -1.1182    0.1246 H   0  0  0  0  0
    7.6595   -1.4998   -0.4899 H   0  0  0  0  0
    7.5218   -3.7487    0.5222 H   0  0  0  0  0
    5.8687   -3.4537    1.0357 H   0  0  0  0  0
    6.6142   -1.6254    2.5407 H   0  0  0  0  0
    8.6814   -0.8611    1.4678 H   0  0  0  0  0
    9.4249   -2.4491    1.6551 H   0  0  0  0  0
   10.2515   -0.9266    3.3872 H   0  0  0  0  0
    8.6213   -0.5111    3.8936 H   0  0  0  0  0
    9.8840   -3.1660    4.0722 H   0  0  0  0  0
    7.9809   -3.8489    5.3033 H   0  0  0  0  0
    7.2537   -2.2693    5.0488 H   0  0  0  0  0
    7.9529   -4.3523    2.9104 H   0  0  0  0  0
    6.3363   -3.8886    3.4349 H   0  0  0  0  0
    6.4690    0.9333   -6.7090 H   0  0  0  0  0
    5.9896   -0.5411   -7.3869 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  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 24  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 25  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 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL82833

>  <PubChem CID>
9882676

>  <Formula>
C15H21ClN2O2

>  <Molecular Weight>
296.795000

>  <IUPAC Name>
1-(4-amino-5-chloro-2-methoxyphenyl)-3-piperidin-4-ylpropan-1-one

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)CCC2CCNCC2)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)CCC2CCNCC2)Cl)N

>  <InChI Std. ID>
InChI=1S/C15H21ClN2O2/c1-20-15-9-13(17)12(16)8-11(15)14(19)3-2-10-4-6-18-7-5-10/h8-10,18H,2-7,17H2,1H3

>  <InChI Key>
BHUVUNZKZDLBRF-UHFFFAOYSA-N

