
 CHEMBL323475

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.9276   -1.2955    1.2627 C   0  0  0  0  0
    3.4072   -1.1990   -0.1762 C   0  0  0  0  0
    3.3415    0.2169   -0.7587 C   0  0  0  0  0
    4.3094    1.2007   -0.0829 C   0  0  0  0  0
    4.2465    2.5764   -0.6186 N   0  0  0  0  0
    4.5703    2.6403   -2.0501 C   0  0  0  0  0
    4.5101    4.0747   -2.5827 C   0  0  0  0  0
    5.4377    5.0221   -1.8151 C   0  0  0  0  0
    5.1128    4.9029   -0.3186 C   0  0  0  0  0
    5.1298    3.4530    0.1744 C   0  0  0  0  0
    6.9273    4.7446   -2.0871 C   0  0  0  0  0
    7.2872    4.9141   -3.4817 N   0  0  0  0  0
    7.7690    6.1017   -3.9799 C   0  0  0  0  0
    7.9089    7.1065   -3.2890 O   0  0  0  0  0
    8.1906    6.1267   -5.4135 C   0  0  0  0  0
    9.1523    7.0933   -5.7520 C   0  0  0  0  0
    9.6233    7.2024   -7.0596 C   0  0  0  0  0
    9.1206    6.3813   -8.0792 C   0  0  0  0  0
    8.1931    5.3824   -7.7248 C   0  0  0  0  0
    7.7011    5.2657   -6.4097 C   0  0  0  0  0
    6.7609    4.3207   -6.0686 O   0  0  0  0  0
    6.1053    3.7656   -7.2149 C   0  0  0  0  0
    7.1249    3.3859   -8.2693 C   0  0  0  0  0
    7.7780    4.5587   -8.7546 O   0  0  0  0  0
    9.6878    6.3825   -9.3737 N   0  0  0  0  0
   10.8330    8.3934   -7.3994 Cl  0  0  0  0  0
    2.9005   -2.3438    1.5779 H   0  0  0  0  0
    1.9195   -0.8835    1.3701 H   0  0  0  0  0
    3.5959   -0.7636    1.9458 H   0  0  0  0  0
    2.7810   -1.8541   -0.7941 H   0  0  0  0  0
    4.4311   -1.5833   -0.2471 H   0  0  0  0  0
    2.3147    0.5971   -0.6922 H   0  0  0  0  0
    3.5826    0.1263   -1.8239 H   0  0  0  0  0
    5.3334    0.8095   -0.1540 H   0  0  0  0  0
    4.0564    1.2450    0.9831 H   0  0  0  0  0
    3.8390    2.0684   -2.6294 H   0  0  0  0  0
    5.5543    2.2014   -2.2484 H   0  0  0  0  0
    4.7429    4.0793   -3.6530 H   0  0  0  0  0
    3.4777    4.4416   -2.4948 H   0  0  0  0  0
    5.2208    6.0489   -2.1354 H   0  0  0  0  0
    5.8172    5.5010    0.2732 H   0  0  0  0  0
    4.1166    5.3275   -0.1361 H   0  0  0  0  0
    6.1590    3.0726    0.1686 H   0  0  0  0  0
    4.7977    3.4522    1.2209 H   0  0  0  0  0
    7.2123    3.7239   -1.8144 H   0  0  0  0  0
    7.5411    5.4219   -1.4822 H   0  0  0  0  0
    7.1249    4.1519   -4.1317 H   0  0  0  0  0
    9.5477    7.7544   -4.9825 H   0  0  0  0  0
    5.5510    2.8802   -6.8856 H   0  0  0  0  0
    5.3827    4.4998   -7.5966 H   0  0  0  0  0
    6.6342    2.9020   -9.1206 H   0  0  0  0  0
    7.8823    2.6990   -7.8737 H   0  0  0  0  0
    9.0567    5.9806  -10.0651 H   0  0  0  0  0
   10.0674    7.2875   -9.6414 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 10  1  0  0  0
  5  6  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 11  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323475

>  <PubChem CID>
10199882

>  <Formula>
C19H28ClN3O3

>  <Molecular Weight>
381.901000

>  <IUPAC Name>
5-amino-N-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1CCC(CC1)CNC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl

>  <Isomeric SMILES>
CCCCN1CCC(CC1)CNC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H28ClN3O3/c1-2-3-6-23-7-4-13(5-8-23)12-22-19(24)14-11-15(20)16(21)18-17(14)25-9-10-26-18/h11,13H,2-10,12,21H2,1H3,(H,22,24)

>  <InChI Key>
BLSDXJBTBRNZQX-UHFFFAOYSA-N

