
 CHEMBL237077

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.2480    3.5127    2.1101 C   0  0  0  0  0
    1.5141    2.9455    1.4563 C   0  0  0  0  0
    2.2558    4.0623    0.7152 C   0  0  0  0  0
    2.3754    2.1689    2.4910 C   0  0  0  0  0
    3.5750    1.4771    1.8404 C   0  0  0  0  0
    2.8298    3.0734    3.5507 N   0  0  0  0  0
    3.2492    2.6752    4.8209 C   0  0  0  0  0
    3.8551    3.5765    5.7344 C   0  0  0  0  0
    4.1669    3.2058    7.0593 C   0  0  0  0  0
    3.8638    1.9214    7.5095 C   0  0  0  0  0
    3.2584    1.0185    6.6361 C   0  0  0  0  0
    2.9484    1.3971    5.3228 C   0  0  0  0  0
    4.1472    1.4764    8.8943 C   0  0  0  0  0
    3.9010    0.3777    9.3542 O   0  0  0  0  0
    4.7242    2.4384    9.6383 O   0  0  0  0  0
    4.2011    4.9489    5.3309 N   0  0  0  0  0
    4.3478    5.7929    6.2277 O   0  0  0  0  0
    4.3602    5.1854    4.1209 O   0  0  0  0  0
   -0.3194    2.7215    2.6120 H   0  0  0  0  0
   -0.4068    3.9645    1.3576 H   0  0  0  0  0
    0.4857    4.2836    2.8512 H   0  0  0  0  0
    1.1859    2.2206    0.6987 H   0  0  0  0  0
    2.5568    4.8701    1.3898 H   0  0  0  0  0
    1.6095    4.5012   -0.0530 H   0  0  0  0  0
    3.1485    3.6867    0.2071 H   0  0  0  0  0
    1.7174    1.3966    2.9049 H   0  0  0  0  0
    4.3151    2.1958    1.4741 H   0  0  0  0  0
    3.2549    0.8516    1.0000 H   0  0  0  0  0
    4.0885    0.8281    2.5583 H   0  0  0  0  0
    3.3624    3.8746    3.1925 H   0  0  0  0  0
    4.6352    3.9176    7.7365 H   0  0  0  0  0
    3.0067    0.0134    6.9732 H   0  0  0  0  0
    2.4556    0.6523    4.7046 H   0  0  0  0  0
    4.8433    2.0210   10.5177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 34  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
CHEMBL237077

>  <PubChem CID>
43085192

>  <Formula>
C12H16N2O4

>  <Molecular Weight>
252.270000

>  <IUPAC Name>
4-(3-methylbutan-2-ylamino)-3-nitrobenzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C12H16N2O4/c1-7(2)8(3)13-10-5-4-9(12(15)16)6-11(10)14(17)18/h4-8,13H,1-3H3,(H,15,16)

>  <InChI Key>
NKIPJFDNKXCEBX-UHFFFAOYSA-N

