
 CHEMBL156348

 49 50  0  0  0  0  0  0  0  0999 V2000
    3.2481    4.2545    4.5387 C   0  0  0  0  0
    3.9163    3.1508    3.7621 C   0  0  0  0  0
    4.5370    2.2512    4.3177 O   0  0  0  0  0
    3.7649    3.2529    2.3971 N   0  0  0  0  0
    4.4062    2.3180    1.4726 C   0  0  0  0  0
    3.5886    2.1771    0.1863 C   0  0  0  0  0
    3.7331    3.3952   -0.7313 C   0  0  0  0  0
    5.1246    3.7671   -1.0352 N   0  0  0  0  0
    5.8903    3.9386    0.2112 C   0  0  0  0  0
    5.8451    2.7356    1.1559 C   0  0  0  0  0
    5.7368    2.8185   -1.9889 C   0  0  0  0  0
    7.0967    3.2652   -2.5564 C   0  0  0  0  0
    7.6135    2.3179   -3.5095 O   0  0  0  0  0
    8.1756    1.2182   -2.9537 C   0  0  0  0  0
    8.2093    0.9539   -1.7610 O   0  0  0  0  0
    8.9386    0.4382   -3.9428 C   0  0  0  0  0
   10.2542    0.1154   -3.5779 C   0  0  0  0  0
   11.0382   -0.6623   -4.4234 C   0  0  0  0  0
   10.5096   -1.1767   -5.6180 C   0  0  0  0  0
    9.2137   -0.7926   -5.9998 C   0  0  0  0  0
    8.4115    0.0034   -5.1665 C   0  0  0  0  0
    7.1022    0.2975   -5.4437 O   0  0  0  0  0
    6.7739    0.4604   -6.8204 C   0  0  0  0  0
   11.3060   -1.8977   -6.5279 N   0  0  0  0  0
   12.6563   -1.0320   -3.9393 Cl  0  0  0  0  0
    2.6182    4.8787    3.8986 H   0  0  0  0  0
    4.0146    4.8825    5.0000 H   0  0  0  0  0
    2.6155    3.8131    5.3139 H   0  0  0  0  0
    3.4078    4.1226    2.0235 H   0  0  0  0  0
    4.4332    1.3427    1.9746 H   0  0  0  0  0
    2.5288    2.0276    0.4263 H   0  0  0  0  0
    3.9162    1.2774   -0.3488 H   0  0  0  0  0
    3.1748    3.2226   -1.6598 H   0  0  0  0  0
    3.2428    4.2584   -0.2631 H   0  0  0  0  0
    6.9318    4.2024    0.0021 H   0  0  0  0  0
    5.4877    4.8151    0.7365 H   0  0  0  0  0
    6.3741    1.8910    0.6975 H   0  0  0  0  0
    6.3872    2.9780    2.0779 H   0  0  0  0  0
    5.0684    2.7055   -2.8534 H   0  0  0  0  0
    5.8175    1.8151   -1.5587 H   0  0  0  0  0
    7.8465    3.4247   -1.7737 H   0  0  0  0  0
    6.9849    4.2184   -3.0848 H   0  0  0  0  0
   10.6580    0.4693   -2.6311 H   0  0  0  0  0
    8.8353   -1.1622   -6.9469 H   0  0  0  0  0
    5.7237    0.7629   -6.8777 H   0  0  0  0  0
    6.8667   -0.4761   -7.3780 H   0  0  0  0  0
    7.3795    1.2512   -7.2757 H   0  0  0  0  0
   10.7913   -2.5599   -7.1002 H   0  0  0  0  0
   12.1144   -2.3258   -6.0774 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL156348

>  <PubChem CID>
10690483

>  <Formula>
C17H24ClN3O4

>  <Molecular Weight>
369.846000

>  <IUPAC Name>
2-(4-acetamidopiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1CCN(CC1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <Isomeric SMILES>
CC(=O)NC1CCN(CC1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H24ClN3O4/c1-11(22)20-12-3-5-21(6-4-12)7-8-25-17(23)13-9-14(18)15(19)10-16(13)24-2/h9-10,12H,3-8,19H2,1-2H3,(H,20,22)

>  <InChI Key>
DEKWIDJXEYNIHF-UHFFFAOYSA-N

