
 CHEMBL396382

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.8160   -0.0150   -0.6820 C   0  0  0  0  0
    2.2199   -0.1112   -0.0690 C   0  0  0  0  0
    3.0729   -1.0186   -0.9654 C   0  0  0  0  0
    2.8552    1.2946    0.1317 C   0  0  0  0  0
    1.9896    2.1944    1.0244 C   0  0  0  0  0
    4.1620    1.2047    0.7876 N   0  0  0  0  0
    5.3216    1.1494    0.0383 C   0  0  0  0  0
    6.2328    0.2505    0.4608 N   0  0  0  0  0
    7.3867    0.1346   -0.2451 C   0  0  0  0  0
    7.6831    0.8860   -1.3696 C   0  0  0  0  0
    6.7508    1.8349   -1.7762 C   0  0  0  0  0
    5.5626    1.9734   -1.0564 C   0  0  0  0  0
    8.9546    0.6452   -2.0721 C   0  0  0  0  0
    9.8260   -0.1281   -1.7240 O   0  0  0  0  0
    9.0668    1.3683   -3.1999 O   0  0  0  0  0
    0.1121    0.4693    0.0011 H   0  0  0  0  0
    0.4135   -1.0105   -0.8994 H   0  0  0  0  0
    0.8328    0.5527   -1.6188 H   0  0  0  0  0
    2.1272   -0.6053    0.9073 H   0  0  0  0  0
    3.2770   -0.5450   -1.9315 H   0  0  0  0  0
    2.5618   -1.9686   -1.1572 H   0  0  0  0  0
    4.0261   -1.2684   -0.4922 H   0  0  0  0  0
    2.9273    1.7904   -0.8432 H   0  0  0  0  0
    1.7666    1.7085    1.9808 H   0  0  0  0  0
    1.0440    2.4523    0.5389 H   0  0  0  0  0
    2.5069    3.1354    1.2450 H   0  0  0  0  0
    4.2292    0.4738    1.4934 H   0  0  0  0  0
    8.0788   -0.6120    0.1366 H   0  0  0  0  0
    6.9324    2.4685   -2.6400 H   0  0  0  0  0
    4.8446    2.7296   -1.3536 H   0  0  0  0  0
    9.9329    1.0998   -3.5737 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL396382

>  <PubChem CID>
43131474

>  <Formula>
C11H16N2O2

>  <Molecular Weight>
208.261000

>  <IUPAC Name>
6-(3-methylbutan-2-ylamino)pyridine-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C(C)NC1=NC=C(C=C1)C(=O)O

>  <Isomeric SMILES>
CC(C)C(C)NC1=NC=C(C=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C11H16N2O2/c1-7(2)8(3)13-10-5-4-9(6-12-10)11(14)15/h4-8H,1-3H3,(H,12,13)(H,14,15)

>  <InChI Key>
MZWRJMMAXLYVJG-UHFFFAOYSA-N

