
 CHEMBL396879

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.9470   -0.1816   -0.2011 C   0  0  0  0  0
    2.4405   -0.0330    0.0527 C   0  0  0  0  0
    2.8885    1.4237    0.3012 C   0  0  0  0  0
    2.2994    1.9940    1.6060 C   0  0  0  0  0
    2.6228    3.4725    1.7936 C   0  0  0  0  0
    4.3540    1.4619    0.4140 N   0  0  0  0  0
    5.0763    1.5682   -0.7683 C   0  0  0  0  0
    5.9909    0.6030   -0.9804 N   0  0  0  0  0
    6.7420    0.6823   -2.1092 C   0  0  0  0  0
    6.6286    1.6993   -3.0429 C   0  0  0  0  0
    5.6906    2.6992   -2.8004 C   0  0  0  0  0
    4.9061    2.6323   -1.6492 C   0  0  0  0  0
    7.4628    1.7578   -4.2569 C   0  0  0  0  0
    7.4752    2.6668   -5.0662 O   0  0  0  0  0
    8.2287    0.6652   -4.4178 O   0  0  0  0  0
    0.7189   -1.2108   -0.4964 H   0  0  0  0  0
    0.6158    0.4823   -1.0052 H   0  0  0  0  0
    0.3616    0.0377    0.6959 H   0  0  0  0  0
    2.9721   -0.4319   -0.8208 H   0  0  0  0  0
    2.7262   -0.6669    0.9019 H   0  0  0  0  0
    2.5339    2.0467   -0.5293 H   0  0  0  0  0
    2.6770    1.4331    2.4698 H   0  0  0  0  0
    1.2092    1.8915    1.6074 H   0  0  0  0  0
    3.7018    3.6464    1.8517 H   0  0  0  0  0
    2.1746    3.8407    2.7218 H   0  0  0  0  0
    2.2224    4.0669    0.9657 H   0  0  0  0  0
    4.7231    0.6295    0.8733 H   0  0  0  0  0
    7.4592   -0.1252   -2.2279 H   0  0  0  0  0
    5.5722    3.5302   -3.4910 H   0  0  0  0  0
    4.1935    3.4199   -1.4316 H   0  0  0  0  0
    8.7059    0.8296   -5.2583 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  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  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>
CHEMBL396879

>  <PubChem CID>
28400056

>  <Formula>
C11H16N2O2

>  <Molecular Weight>
208.261000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C11H16N2O2/c1-3-9(4-2)13-10-6-5-8(7-12-10)11(14)15/h5-7,9H,3-4H2,1-2H3,(H,12,13)(H,14,15)

>  <InChI Key>
PLVZBCKDMZBALF-UHFFFAOYSA-N

