
 CHEMBL39930

 53 53  0  0  0  0  0  0  0  0999 V2000
    3.1230    0.3526   -2.4271 C   0  0  0  0  0
    2.7511    1.0748   -1.1384 C   0  0  0  0  0
    3.8402    1.0343   -0.0503 C   0  0  0  0  0
    3.9771   -0.4094    0.4533 C   0  0  0  0  0
    3.1319   -0.9003    1.2067 O   0  0  0  0  0
    5.1499   -1.2274   -0.0149 C   0  0  0  0  0
    5.0926    1.5469   -0.5176 O   0  0  0  0  0
    5.3038    2.9069   -0.5448 C   0  0  0  0  0
    4.3173    3.8554   -0.2227 C   0  0  0  0  0
    4.5472    5.2352   -0.3297 C   0  0  0  0  0
    5.8370    5.6715   -0.6586 C   0  0  0  0  0
    6.8414    4.7550   -0.9551 C   0  0  0  0  0
    6.5831    3.3736   -0.9141 C   0  0  0  0  0
    7.7452    2.4972   -1.2513 C   0  0  0  0  0
    8.8901    2.9059   -1.0830 O   0  0  0  0  0
    7.4677    1.2610   -1.7821 N   0  0  0  0  0
    8.5153    0.3148   -2.1351 C   0  0  0  0  0
    8.9854   -0.5076   -0.9178 C   0  0  0  0  0
   10.0139   -1.5315   -1.1914 N   0  0  0  0  0
   10.4307   -2.2269    0.0405 C   0  0  0  0  0
   11.2334   -1.3440    0.9912 C   0  0  0  0  0
    9.6438   -2.4931   -2.2431 C   0  0  0  0  0
    8.3688   -3.2986   -2.0061 C   0  0  0  0  0
    6.2013    7.3589   -0.7480 Cl  0  0  0  0  0
    3.5497    6.1263    0.1060 N   0  0  0  0  0
    2.3438    0.5117   -3.1797 H   0  0  0  0  0
    3.2081   -0.7261   -2.2674 H   0  0  0  0  0
    4.0670    0.7220   -2.8381 H   0  0  0  0  0
    1.8201    0.6463   -0.7477 H   0  0  0  0  0
    2.5284    2.1125   -1.4059 H   0  0  0  0  0
    3.5218    1.5891    0.8417 H   0  0  0  0  0
    5.2955   -1.1092   -1.0908 H   0  0  0  0  0
    4.9581   -2.2860    0.1842 H   0  0  0  0  0
    6.0437   -0.9168    0.5278 H   0  0  0  0  0
    3.3334    3.5559    0.1218 H   0  0  0  0  0
    7.8334    5.1139   -1.2257 H   0  0  0  0  0
    6.5008    0.9659   -1.8305 H   0  0  0  0  0
    9.3608    0.8616   -2.5678 H   0  0  0  0  0
    8.0864   -0.3257   -2.9108 H   0  0  0  0  0
    8.1136   -0.9724   -0.4446 H   0  0  0  0  0
    9.3753    0.2108   -0.1881 H   0  0  0  0  0
   11.0807   -3.0718   -0.2206 H   0  0  0  0  0
    9.5671   -2.6439    0.5727 H   0  0  0  0  0
   12.0997   -0.9054    0.4853 H   0  0  0  0  0
   11.6037   -1.9444    1.8291 H   0  0  0  0  0
   10.6305   -0.5360    1.4148 H   0  0  0  0  0
   10.4757   -3.1937   -2.3930 H   0  0  0  0  0
    9.5604   -1.9686   -3.2021 H   0  0  0  0  0
    8.4170   -3.8725   -1.0761 H   0  0  0  0  0
    8.2255   -4.0115   -2.8250 H   0  0  0  0  0
    7.4833   -2.6570   -1.9729 H   0  0  0  0  0
    2.5964    5.8131   -0.0446 H   0  0  0  0  0
    3.7038    7.0796   -0.2210 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39930

>  <PubChem CID>
14116894

>  <Formula>
C18H28ClN3O3

>  <Molecular Weight>
369.890000

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

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C(=O)C)OC1=CC(=C(C=C1C(=O)NCCN(CC)CC)Cl)N

>  <Isomeric SMILES>
CCC(C(=O)C)OC1=CC(=C(C=C1C(=O)NCCN(CC)CC)Cl)N

>  <InChI Std. ID>
InChI=1S/C18H28ClN3O3/c1-5-16(12(4)23)25-17-11-15(20)14(19)10-13(17)18(24)21-8-9-22(6-2)7-3/h10-11,16H,5-9,20H2,1-4H3,(H,21,24)

>  <InChI Key>
STINTIGQRLYQGY-UHFFFAOYSA-N

