
 CHEMBL2048428

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.0753    5.7930   -2.5056 C   0  0  0  0  0
    3.0417    5.8499   -0.9840 C   0  0  0  0  0
    3.7206    4.6448   -0.3307 C   0  0  0  0  0
    5.2400    4.6762   -0.4306 C   0  0  0  0  0
    5.8387    5.6420   -0.8902 O   0  0  0  0  0
    5.8146    3.5193    0.0771 N   0  0  0  0  0
    7.1901    3.1949    0.1150 C   0  0  0  0  0
    8.1837    4.0004   -0.4438 C   0  0  0  0  0
    9.5240    3.6242   -0.3737 C   0  0  0  0  0
    9.8821    2.4362    0.2562 C   0  0  0  0  0
    8.9042    1.6074    0.8175 C   0  0  0  0  0
    7.5607    1.9925    0.7436 C   0  0  0  0  0
    9.3662    0.4285    1.4380 N   0  0  0  0  0
    8.6203   -0.5891    1.9997 C   0  0  0  0  0
    7.4017   -0.6988    2.0048 O   0  0  0  0  0
    9.4366   -1.6754    2.6151 C   0  0  0  0  0
    9.0228   -3.0037    2.4602 C   0  0  0  0  0
    9.8044   -4.0313    3.0060 C   0  0  0  0  0
   10.9814   -3.7403    3.7123 C   0  0  0  0  0
   11.3728   -2.4123    3.8835 C   0  0  0  0  0
   10.6016   -1.3818    3.3414 C   0  0  0  0  0
    9.3962   -5.4314    2.8306 N   0  0  0  0  0
   10.1113   -6.3065    3.3387 O   0  0  0  0  0
    8.3683   -5.6548    2.1773 O   0  0  0  0  0
    2.5614    6.6636   -2.9258 H   0  0  0  0  0
    2.5725    4.8936   -2.8746 H   0  0  0  0  0
    4.1001    5.7936   -2.8884 H   0  0  0  0  0
    1.9937    5.8809   -0.6635 H   0  0  0  0  0
    3.5061    6.7834   -0.6451 H   0  0  0  0  0
    3.3489    3.7146   -0.7753 H   0  0  0  0  0
    3.4671    4.6362    0.7363 H   0  0  0  0  0
    5.1881    2.8362    0.4861 H   0  0  0  0  0
    7.9507    4.9313   -0.9506 H   0  0  0  0  0
   10.2856    4.2625   -0.8144 H   0  0  0  0  0
   10.9349    2.1701    0.2960 H   0  0  0  0  0
    6.7902    1.3661    1.1813 H   0  0  0  0  0
   10.3677    0.2929    1.4070 H   0  0  0  0  0
    8.1078   -3.2209    1.9106 H   0  0  0  0  0
   11.5955   -4.5319    4.1389 H   0  0  0  0  0
   12.2760   -2.1801    4.4450 H   0  0  0  0  0
   10.9079   -0.3519    3.5134 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  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  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 38  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL2048428

>  <PubChem CID>
17187536

>  <Formula>
C17H17N3O4

>  <Molecular Weight>
327.340000

>  <IUPAC Name>
N-[3-(butanoylamino)phenyl]-3-nitrobenzamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H17N3O4/c1-2-5-16(21)18-13-7-4-8-14(11-13)19-17(22)12-6-3-9-15(10-12)20(23)24/h3-4,6-11H,2,5H2,1H3,(H,18,21)(H,19,22)

>  <InChI Key>
ALSFDYQXTPQLBC-UHFFFAOYSA-N

