
 CHEMBL389585

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2866    0.7623   -1.6872 C   0  0  0  0  0
    2.7731    1.0603   -1.5685 C   0  0  0  0  0
    3.2188    1.0949   -0.1068 C   0  0  0  0  0
    4.6846    1.3306    0.0190 C   0  0  0  0  0
    5.4393    2.4924    0.1516 C   0  0  0  0  0
    6.7773    2.0137    0.2247 C   0  0  0  0  0
    6.8590    0.6834    0.1349 N   0  0  0  0  0
    5.5899    0.3207    0.0129 N   0  0  0  0  0
    5.3437   -1.0202   -0.1017 O   0  0  0  0  0
    4.9560    3.9070    0.1895 C   0  0  0  0  0
    5.8744    4.8599    0.9816 C   0  0  0  0  0
    6.5476    4.6020    1.9666 O   0  0  0  0  0
    5.8436    6.1334    0.5127 O   0  0  0  0  0
    4.8035    4.3587   -1.2108 N   0  0  0  0  0
    0.9825    0.7606   -2.7387 H   0  0  0  0  0
    0.6911    1.5162   -1.1622 H   0  0  0  0  0
    1.0493   -0.2192   -1.2641 H   0  0  0  0  0
    2.9860    2.0217   -2.0504 H   0  0  0  0  0
    3.3362    0.2979   -2.1203 H   0  0  0  0  0
    2.9497    0.1531    0.3878 H   0  0  0  0  0
    2.6748    1.8846    0.4254 H   0  0  0  0  0
    7.6921    2.5830    0.3388 H   0  0  0  0  0
    6.2818   -1.2714   -0.0486 H   0  0  0  0  0
    3.9749    3.9565    0.6753 H   0  0  0  0  0
    6.4300    6.6225    1.1294 H   0  0  0  0  0
    5.7039    4.2693   -1.6804 H   0  0  0  0  0
    4.6259    5.3658   -1.1788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 23  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389585

>  <PubChem CID>
44428731

>  <Formula>
C8H13N3O3

>  <Molecular Weight>
199.210000

>  <IUPAC Name>
2-amino-2-(1-hydroxy-5-propylpyrazol-4-yl)acetic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=C(C=NN1O)C(C(=O)O)N

>  <Isomeric SMILES>
CCCC1=C(C=NN1O)C(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C8H13N3O3/c1-2-3-6-5(4-10-11(6)14)7(9)8(12)13/h4,7,14H,2-3,9H2,1H3,(H,12,13)

>  <InChI Key>
DFMICROCHBNKJA-UHFFFAOYSA-N

