
 CHEMBL553415

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.6804   -0.7594   -1.2168 C   0  0  0  0  0
    2.3356   -0.0356    0.0788 C   0  0  0  0  0
    2.8291    1.4201    0.0936 C   0  0  0  0  0
    2.3586    2.1283    1.3646 C   0  0  0  0  0
    4.2847    1.4432    0.0636 N   0  0  0  0  0
    4.9747    2.1804   -0.8256 C   0  0  0  0  0
    4.4697    2.8649   -1.8504 N   0  0  0  0  0
    5.5410    3.4167   -2.4371 N   0  0  0  0  0
    6.7251    3.1253   -1.8237 C   0  0  0  0  0
    6.3794    2.3077   -0.7669 C   0  0  0  0  0
    8.0002    3.6009   -2.2438 C   0  0  0  0  0
    9.0900    3.3789   -1.7433 O   0  0  0  0  0
    7.8878    4.3898   -3.3344 O   0  0  0  0  0
    2.2512   -1.7663   -1.2108 H   0  0  0  0  0
    3.7629   -0.8593   -1.3427 H   0  0  0  0  0
    2.2800   -0.2249   -2.0840 H   0  0  0  0  0
    2.7612   -0.5932    0.9223 H   0  0  0  0  0
    1.2458   -0.0497    0.2031 H   0  0  0  0  0
    2.3908    1.9413   -0.7665 H   0  0  0  0  0
    2.7318    1.6251    2.2640 H   0  0  0  0  0
    1.2651    2.1507    1.4169 H   0  0  0  0  0
    2.7199    3.1623    1.3909 H   0  0  0  0  0
    4.7508    1.0013    0.8469 H   0  0  0  0  0
    5.4059    3.9927   -3.2614 H   0  0  0  0  0
    7.0580    1.8682   -0.0502 H   0  0  0  0  0
    8.8181    4.6470   -3.5098 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553415

>  <PubChem CID>
11992587

>  <Formula>
C8H13N3O2

>  <Molecular Weight>
183.211000

>  <IUPAC Name>
3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C8H13N3O2/c1-3-5(2)9-7-4-6(8(12)13)10-11-7/h4-5H,3H2,1-2H3,(H,12,13)(H2,9,10,11)

>  <InChI Key>
JSXSIPPVLDPZIO-UHFFFAOYSA-N

