
 CHEMBL289740

 52 52  0  0  0  0  0  0  0  0999 V2000
    1.7293    4.2068    2.9332 C   0  0  0  0  0
    3.0010    4.4703    2.1285 C   0  0  0  0  0
    3.8052    3.2688    1.8315 N   0  0  0  0  0
    3.0372    2.1891    1.1839 C   0  0  0  0  0
    2.4346    2.5017   -0.1831 C   0  0  0  0  0
    5.0117    3.6204    1.0429 C   0  0  0  0  0
    6.0827    4.3836    1.8519 C   0  0  0  0  0
    7.2324    4.7744    1.0493 N   0  0  0  0  0
    7.2562    5.9543    0.3379 C   0  0  0  0  0
    6.2715    6.6932    0.2851 O   0  0  0  0  0
    8.5162    6.3295   -0.3755 C   0  0  0  0  0
    8.4368    7.4953   -1.1608 C   0  0  0  0  0
    9.5422    7.9605   -1.8710 C   0  0  0  0  0
   10.7673    7.2841   -1.8102 C   0  0  0  0  0
   10.8240    6.0874   -1.0845 C   0  0  0  0  0
    9.7395    5.6314   -0.3106 C   0  0  0  0  0
    9.8214    4.4868    0.4478 O   0  0  0  0  0
   11.0752    4.2083    1.1125 C   0  0  0  0  0
   11.1040    4.9367    2.4554 C   0  0  0  0  0
   11.2469    2.6797    1.2860 C   0  0  0  0  0
   10.0818    1.9803    1.9753 C   0  0  0  0  0
   11.4404    2.0906   -0.0058 O   0  0  0  0  0
   11.8565    7.6419   -2.6267 N   0  0  0  0  0
    9.3777    9.4028   -2.8103 Cl  0  0  0  0  0
    1.2775    5.1585    3.2331 H   0  0  0  0  0
    1.9462    3.6383    3.8428 H   0  0  0  0  0
    0.9802    3.6642    2.3490 H   0  0  0  0  0
    3.5991    5.1591    2.7333 H   0  0  0  0  0
    2.7368    5.0075    1.2096 H   0  0  0  0  0
    2.2378    1.8563    1.8573 H   0  0  0  0  0
    3.6833    1.3070    1.0846 H   0  0  0  0  0
    1.8166    3.4049   -0.1670 H   0  0  0  0  0
    1.7917    1.6742   -0.5007 H   0  0  0  0  0
    3.2119    2.6261   -0.9420 H   0  0  0  0  0
    4.7375    4.1888    0.1461 H   0  0  0  0  0
    5.4907    2.6979    0.6872 H   0  0  0  0  0
    6.4567    3.7599    2.6677 H   0  0  0  0  0
    5.6678    5.2965    2.2917 H   0  0  0  0  0
    8.0519    4.1781    1.0175 H   0  0  0  0  0
    7.4995    8.0464   -1.2238 H   0  0  0  0  0
   11.7329    5.4993   -1.1674 H   0  0  0  0  0
   11.9371    4.5359    0.5268 H   0  0  0  0  0
   10.1854    4.7697    3.0264 H   0  0  0  0  0
   11.1795    6.0193    2.2975 H   0  0  0  0  0
   11.9632    4.6253    3.0583 H   0  0  0  0  0
   12.1656    2.4953    1.8540 H   0  0  0  0  0
    9.2644    1.7781    1.2786 H   0  0  0  0  0
    9.6974    2.5458    2.8276 H   0  0  0  0  0
   10.4172    1.0050    2.3544 H   0  0  0  0  0
   11.4294    1.1246    0.0976 H   0  0  0  0  0
   12.7639    7.3718   -2.2622 H   0  0  0  0  0
   11.8246    8.6183   -2.9153 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 20  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 43  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>
CHEMBL289740

>  <PubChem CID>
14116911

>  <Formula>
C17H28ClN3O3

>  <Molecular Weight>
357.879000

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

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC(C)C(C)O)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC(C)C(C)O)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H28ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-12,22H,5-8,19H2,1-4H3,(H,20,23)

>  <InChI Key>
NDZDJUSQBJHCBF-UHFFFAOYSA-N

