
 BAS 03293908

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.4976   -0.5517    0.5533 C   0  0  0  0  0
    1.9585   -0.5537    0.5183 N   0  0  0  0  0
    2.5674   -1.7772   -0.0071 C   0  0  0  0  0
    2.6394    0.6507    0.2985 C   0  0  0  0  0
    1.9791    1.8827    0.1619 C   0  0  0  0  0
    2.6717    3.0869   -0.0500 C   0  0  0  0  0
    4.0625    3.1088   -0.1248 C   0  0  0  0  0
    4.7402    1.9039    0.0544 C   0  0  0  0  0
    4.0421    0.7034    0.2551 C   0  0  0  0  0
    4.8113    4.2865   -0.2974 N   0  0  0  0  0
    4.4333    5.4993   -0.8811 C   0  0  0  0  0
    4.9206    6.6203   -0.3031 N   0  0  0  0  0
    4.6182    7.8163   -0.8722 C   0  0  0  0  0
    3.8501    7.9367   -2.0174 C   0  0  0  0  0
    3.3586    6.7815   -2.6201 C   0  0  0  0  0
    3.6604    5.5477   -2.0414 C   0  0  0  0  0
    3.5812    9.2519   -2.5776 N   0  0  0  0  0
    2.9487    9.3048   -3.6420 O   0  0  0  0  0
    3.9987   10.2397   -1.9579 O   0  0  0  0  0
    0.1197    0.1424    1.3120 H   0  0  0  0  0
    0.1131   -1.5398    0.8308 H   0  0  0  0  0
    0.0788   -0.2931   -0.4253 H   0  0  0  0  0
    1.9145   -2.6430    0.1523 H   0  0  0  0  0
    3.5057   -2.0128    0.5050 H   0  0  0  0  0
    2.7481   -1.6950   -1.0848 H   0  0  0  0  0
    0.8963    1.9456    0.2127 H   0  0  0  0  0
    2.0969    4.0055   -0.1274 H   0  0  0  0  0
    5.8271    1.8825    0.0289 H   0  0  0  0  0
    4.6373   -0.1928    0.4007 H   0  0  0  0  0
    5.3676    4.5025    0.5266 H   0  0  0  0  0
    5.0362    8.6760   -0.3550 H   0  0  0  0  0
    2.7617    6.8179   -3.5280 H   0  0  0  0  0
    3.3151    4.6303   -2.5092 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
BAS 03293908

>  <PubChem CID>
3146301

>  <Formula>
C13H14N4O2

>  <Molecular Weight>
258.281000

>  <IUPAC Name>
4-N,4-N-dimethyl-1-N-(5-nitropyridin-2-yl)benzene-1,4-diamine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)NC2=NC=C(C=C2)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)NC2=NC=C(C=C2)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C13H14N4O2/c1-16(2)11-5-3-10(4-6-11)15-13-8-7-12(9-14-13)17(18)19/h3-9H,1-2H3,(H,14,15)

>  <InChI Key>
AGZODCUWCYNXLW-UHFFFAOYSA-N

