
 CHEMBL128077

 45 45  0  0  0  0  0  0  0  0999 V2000
    0.8848    2.6281    4.2428 C   0  0  0  0  0
    1.6163    3.6022    3.3345 C   0  0  0  0  0
    2.4370    2.8747    2.2684 C   0  0  0  0  0
    3.2045    3.8728    1.3999 C   0  0  0  0  0
    4.0918    3.1687    0.3700 C   0  0  0  0  0
    4.8917    4.1414   -0.5063 C   0  0  0  0  0
    5.8813    4.9867    0.2985 C   0  0  0  0  0
    6.7386    5.8902   -0.5908 C   0  0  0  0  0
    7.7045    6.7104    0.2698 C   0  0  0  0  0
    8.6172    7.6389   -0.5357 C   0  0  0  0  0
    7.9103    8.7965   -1.2459 C   0  0  0  0  0
    7.2421    9.7600   -0.3235 C   0  0  0  0  0
    5.9327   10.1801   -0.2396 C   0  0  0  0  0
    5.9137   11.1538    0.7863 C   0  0  0  0  0
    7.1385   11.3179    1.3314 N   0  0  0  0  0
    7.9155   10.4630    0.6382 N   0  0  0  0  0
    4.7812   11.9504    1.2643 C   0  0  0  0  0
    3.6393   11.8714    0.8293 O   0  0  0  0  0
    5.1415   12.8107    2.2571 O   0  0  0  0  0
    0.3104    3.1743    4.9979 H   0  0  0  0  0
    1.5902    1.9719    4.7629 H   0  0  0  0  0
    0.1900    2.0044    3.6716 H   0  0  0  0  0
    2.2742    4.2319    3.9452 H   0  0  0  0  0
    0.8880    4.2661    2.8544 H   0  0  0  0  0
    1.7760    2.2660    1.6402 H   0  0  0  0  0
    3.1443    2.1915    2.7541 H   0  0  0  0  0
    3.8156    4.5001    2.0570 H   0  0  0  0  0
    2.4982    4.5343    0.8839 H   0  0  0  0  0
    3.4641    2.5481   -0.2814 H   0  0  0  0  0
    4.7844    2.4890    0.8816 H   0  0  0  0  0
    4.2028    4.7951   -1.0543 H   0  0  0  0  0
    5.4410    3.5585   -1.2560 H   0  0  0  0  0
    6.5309    4.3262    0.8857 H   0  0  0  0  0
    5.3385    5.6216    1.0072 H   0  0  0  0  0
    6.0853    6.5518   -1.1694 H   0  0  0  0  0
    7.3048    5.2805   -1.3048 H   0  0  0  0  0
    8.3419    6.0179    0.8347 H   0  0  0  0  0
    7.1434    7.2874    1.0142 H   0  0  0  0  0
    9.1550    7.0453   -1.2855 H   0  0  0  0  0
    9.3813    8.0405    0.1420 H   0  0  0  0  0
    7.1818    8.4083   -1.9666 H   0  0  0  0  0
    8.6541    9.3483   -1.8351 H   0  0  0  0  0
    5.0978    9.8566   -0.8472 H   0  0  0  0  0
    8.9034   10.4126    0.8690 H   0  0  0  0  0
    6.1072   12.6647    2.3997 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  3  1  0  0  0
  2 23  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  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL128077

>  <PubChem CID>
13169286

>  <Formula>
C15H26N2O2

>  <Molecular Weight>
266.385000

>  <IUPAC Name>
5-undecyl-1H-pyrazole-3-carboxylic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCCCC1=CC(=NN1)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCCC1=CC(=NN1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C15H26N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(15(18)19)17-16-13/h12H,2-11H2,1H3,(H,16,17)(H,18,19)

>  <InChI Key>
ZMGBIZMJHIHDIS-UHFFFAOYSA-N

