
 CHEMBL289547

 54 54  0  0  0  0  0  0  0  0999 V2000
    5.5455    5.2335    6.3003 C   0  0  0  0  0
    4.7944    4.5177    5.1872 C   0  0  0  0  0
    5.5332    3.4656    4.4476 N   0  0  0  0  0
    4.5510    2.7914    3.5621 C   0  0  0  0  0
    5.0564    1.5295    2.8691 C   0  0  0  0  0
    6.6819    3.9954    3.6736 C   0  0  0  0  0
    7.9880    4.1859    4.4751 C   0  0  0  0  0
    9.1165    4.5189    3.6127 N   0  0  0  0  0
   10.0438    5.4760    3.9624 C   0  0  0  0  0
    9.9556    6.1619    4.9756 O   0  0  0  0  0
   11.1760    5.7195    3.0174 C   0  0  0  0  0
   11.7206    7.0144    3.0447 C   0  0  0  0  0
   12.7748    7.3585    2.2015 C   0  0  0  0  0
   13.3376    6.4122    1.3330 C   0  0  0  0  0
   12.7579    5.1379    1.2727 C   0  0  0  0  0
   11.7153    4.7632    2.1374 C   0  0  0  0  0
   11.1831    3.5007    2.1455 O   0  0  0  0  0
   12.0449    2.3868    1.8470 C   0  0  0  0  0
   13.1524    2.2036    2.9063 C   0  0  0  0  0
   12.6449    1.9125    4.2924 C   0  0  0  0  0
   12.6137    2.8158    5.2802 C   0  0  0  0  0
   11.1670    1.1320    1.7160 C   0  0  0  0  0
    9.9424    1.1587    1.8611 O   0  0  0  0  0
   11.8469   -0.1595    1.3288 C   0  0  0  0  0
   14.3103    6.7650    0.3795 N   0  0  0  0  0
   13.3964    8.9706    2.2690 Cl  0  0  0  0  0
    4.8315    5.7251    6.9709 H   0  0  0  0  0
    6.1937    6.0188    5.9026 H   0  0  0  0  0
    6.1369    4.5375    6.9029 H   0  0  0  0  0
    4.3877    5.2652    4.4934 H   0  0  0  0  0
    3.9307    4.0452    5.6746 H   0  0  0  0  0
    4.1640    3.4901    2.8092 H   0  0  0  0  0
    3.6928    2.4739    4.1699 H   0  0  0  0  0
    5.7642    1.7536    2.0664 H   0  0  0  0  0
    4.2128    1.0013    2.4102 H   0  0  0  0  0
    5.5317    0.8470    3.5800 H   0  0  0  0  0
    6.4093    4.9241    3.1564 H   0  0  0  0  0
    6.9459    3.2888    2.8794 H   0  0  0  0  0
    8.2544    3.2633    5.0001 H   0  0  0  0  0
    7.8817    4.9726    5.2222 H   0  0  0  0  0
    9.3580    3.8665    2.8715 H   0  0  0  0  0
   11.3078    7.7607    3.7217 H   0  0  0  0  0
   13.1354    4.4510    0.5233 H   0  0  0  0  0
   12.4845    2.5150    0.8510 H   0  0  0  0  0
   13.7860    3.0982    2.9375 H   0  0  0  0  0
   13.8231    1.3856    2.6180 H   0  0  0  0  0
   12.2950    0.9029    4.5006 H   0  0  0  0  0
   12.9378    3.8431    5.1326 H   0  0  0  0  0
   12.2313    2.5554    6.2638 H   0  0  0  0  0
   11.7417   -0.8819    2.1420 H   0  0  0  0  0
   11.3858   -0.5478    0.4168 H   0  0  0  0  0
   12.9090   -0.0055    1.1247 H   0  0  0  0  0
   14.9275    6.0103    0.0991 H   0  0  0  0  0
   14.8206    7.6091    0.6380 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  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  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 42  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289547

>  <PubChem CID>
14116900

>  <Formula>
C19H28ClN3O3

>  <Molecular Weight>
381.901000

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

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H28ClN3O3/c1-5-8-17(13(4)24)26-18-12-16(21)15(20)11-14(18)19(25)22-9-10-23(6-2)7-3/h5,11-12,17H,1,6-10,21H2,2-4H3,(H,22,25)

>  <InChI Key>
OXAYWGRIUZPWTG-UHFFFAOYSA-N

