
 CHEMBL41321

 51 52  0  0  0  0  0  0  0  0999 V2000
    5.7121    7.4816   -5.1537 C   0  0  0  0  0
    4.8586    7.3779   -3.8919 C   0  0  0  0  0
    5.0148    6.0976   -3.1658 N   0  0  0  0  0
    3.9565    5.9362   -2.1419 C   0  0  0  0  0
    2.5294    5.9236   -2.6851 C   0  0  0  0  0
    6.3541    6.0361   -2.5196 C   0  0  0  0  0
    6.6879    4.7195   -1.7814 C   0  0  0  0  0
    8.0413    4.7240   -1.2514 N   0  0  0  0  0
    8.3532    5.3148   -0.0505 C   0  0  0  0  0
    7.5084    5.7721    0.7122 O   0  0  0  0  0
    9.8093    5.4649    0.2720 C   0  0  0  0  0
   10.1478    6.4890    1.1686 C   0  0  0  0  0
   11.4856    6.7804    1.4353 C   0  0  0  0  0
   12.5188    6.0415    0.8365 C   0  0  0  0  0
   12.1724    5.0237   -0.0604 C   0  0  0  0  0
   10.8302    4.6879   -0.3043 C   0  0  0  0  0
   10.4792    3.6440   -1.1261 O   0  0  0  0  0
   11.3680    2.5195   -1.0962 C   0  0  0  0  0
   10.5812    1.3120   -1.4305 C   0  0  0  0  0
    9.3123    0.8659   -1.1456 C   0  0  0  0  0
    9.2559   -0.4214   -1.7263 C   0  0  0  0  0
   10.4097   -0.7332   -2.3279 N   0  0  0  0  0
   11.2397    0.3548   -2.1389 O   0  0  0  0  0
    8.1304   -1.3825   -1.7170 C   0  0  0  0  0
   13.8639    6.4394    0.9273 N   0  0  0  0  0
   11.8478    8.0729    2.5252 Cl  0  0  0  0  0
    5.5050    8.4295   -5.6600 H   0  0  0  0  0
    5.4767    6.6717   -5.8540 H   0  0  0  0  0
    6.7855    7.4581   -4.9428 H   0  0  0  0  0
    3.8275    7.4931   -4.2393 H   0  0  0  0  0
    5.0655    8.2296   -3.2317 H   0  0  0  0  0
    4.0424    6.7083   -1.3668 H   0  0  0  0  0
    4.0814    4.9661   -1.6510 H   0  0  0  0  0
    2.1963    6.9207   -2.9879 H   0  0  0  0  0
    1.8421    5.5796   -1.9051 H   0  0  0  0  0
    2.4339    5.2436   -3.5380 H   0  0  0  0  0
    6.4788    6.8806   -1.8284 H   0  0  0  0  0
    7.1267    6.1528   -3.2881 H   0  0  0  0  0
    6.6125    3.8679   -2.4663 H   0  0  0  0  0
    6.0094    4.5504   -0.9407 H   0  0  0  0  0
    8.7955    4.3990   -1.8486 H   0  0  0  0  0
    9.3643    7.0833    1.6364 H   0  0  0  0  0
   12.9724    4.5095   -0.5874 H   0  0  0  0  0
   11.8109    2.3743   -0.1027 H   0  0  0  0  0
   12.1595    2.6765   -1.8368 H   0  0  0  0  0
    8.5476    1.3858   -0.5871 H   0  0  0  0  0
    7.2506   -0.9449   -2.2003 H   0  0  0  0  0
    7.8633   -1.6474   -0.6886 H   0  0  0  0  0
    8.3830   -2.3063   -2.2477 H   0  0  0  0  0
   14.5468    5.7015    0.7912 H   0  0  0  0  0
   14.0555    7.0072    1.7510 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 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41321

>  <PubChem CID>
14116927

>  <Formula>
C18H25ClN4O3

>  <Molecular Weight>
380.873000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2=CC(=NO2)C)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2=CC(=NO2)C)N)Cl

>  <InChI Std. ID>
InChI=1S/C18H25ClN4O3/c1-4-23(5-2)7-6-21-18(24)14-9-15(19)16(20)10-17(14)25-11-13-8-12(3)22-26-13/h8-10H,4-7,11,20H2,1-3H3,(H,21,24)

>  <InChI Key>
WBMWOBIZAUXEHQ-UHFFFAOYSA-N

