
 MLS000571626

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.0290   -0.3285   -0.5885 C   0  0  0  0  0
    3.7338   -0.7228   -1.3008 C   0  0  0  0  0
    3.1391    0.4415   -2.0795 C   0  0  0  0  0
    2.4954    1.4437   -1.1636 C   0  0  0  0  0
    2.4190    2.6372   -1.4402 O   0  0  0  0  0
    1.9221    0.9199   -0.0336 N   0  0  0  0  0
    1.9026   -0.3932    0.3213 N   0  0  0  0  0
    2.7160   -1.2145   -0.2778 C   0  0  0  0  0
    2.6706   -2.6709    0.0958 C   0  0  0  0  0
    3.5784   -3.6066   -0.3946 C   0  0  0  0  0
    3.4577   -4.9560   -0.0092 C   0  0  0  0  0
    2.4567   -5.4323    0.8582 C   0  0  0  0  0
    1.5696   -4.4623    1.3478 C   0  0  0  0  0
    1.6720   -3.1111    0.9757 C   0  0  0  0  0
    2.3354   -6.7897    1.2007 N   0  0  0  0  0
    1.7050   -7.5957    0.1455 C   0  0  0  0  0
    1.8437   -7.0932    2.5483 C   0  0  0  0  0
    4.4631   -5.8602   -0.5308 N   0  0  0  0  0
    5.3604   -6.2257    0.2394 O   0  0  0  0  0
    4.4009   -6.1178   -1.7402 O   0  0  0  0  0
    5.7775    0.0184   -1.3081 H   0  0  0  0  0
    5.4541   -1.1793   -0.0458 H   0  0  0  0  0
    4.8654    0.4705    0.1428 H   0  0  0  0  0
    3.9562   -1.5092   -2.0279 H   0  0  0  0  0
    3.9093    0.9430   -2.6759 H   0  0  0  0  0
    2.3605    0.0820   -2.7632 H   0  0  0  0  0
    1.3874    1.5577    0.5479 H   0  0  0  0  0
    4.3910   -3.3283   -1.0581 H   0  0  0  0  0
    0.7581   -4.7362    2.0181 H   0  0  0  0  0
    0.9483   -2.4068    1.3853 H   0  0  0  0  0
    2.2718   -7.5584   -0.7894 H   0  0  0  0  0
    0.6809   -7.2586   -0.0504 H   0  0  0  0  0
    1.6645   -8.6478    0.4487 H   0  0  0  0  0
    2.3449   -6.4774    3.3032 H   0  0  0  0  0
    2.0619   -8.1388    2.7920 H   0  0  0  0  0
    0.7599   -6.9519    2.6260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
MLS000571626

>  <PubChem CID>
2874826

>  <Formula>
C13H16N4O3

>  <Molecular Weight>
276.296000

>  <IUPAC Name>
3-[4-(dimethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC(=O)NN=C1C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1CC(=O)NN=C1C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C13H16N4O3/c1-8-6-12(18)14-15-13(8)9-4-5-10(16(2)3)11(7-9)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,18)

>  <InChI Key>
FBZBPTAIJMWJJO-UHFFFAOYSA-N

