
 CHEMBL397048

 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.7057   -0.9324   -0.8187 C   0  0  0  0  0
   -0.9625   -1.3802   -1.9095 C   0  0  0  0  0
    0.3981   -1.0826   -1.9984 C   0  0  0  0  0
    1.0256   -0.3293   -0.9976 C   0  0  0  0  0
    0.2708    0.1125    0.0973 C   0  0  0  0  0
   -1.0895   -0.1868    0.1846 C   0  0  0  0  0
    2.5023   -0.0296   -1.0766 C   0  0  0  0  0
    3.3346   -1.1418   -0.4320 C   0  0  0  0  0
    4.7892   -0.8195   -0.4466 C   0  0  0  0  0
    5.6220   -0.2187    0.4914 C   0  0  0  0  0
    6.8881   -0.1910   -0.1557 C   0  0  0  0  0
    6.8579   -0.7274   -1.3787 N   0  0  0  0  0
    5.5875   -1.0837   -1.5095 N   0  0  0  0  0
    5.2297   -1.6565   -2.6992 O   0  0  0  0  0
    5.2681    0.2999    1.8473 C   0  0  0  0  0
    6.4404    0.1766    2.8380 C   0  0  0  0  0
    6.8488   -0.8518    3.3561 O   0  0  0  0  0
    7.0758    1.3470    3.0846 O   0  0  0  0  0
    4.8313    1.7039    1.6827 N   0  0  0  0  0
   -2.7650   -1.1651   -0.7504 H   0  0  0  0  0
   -1.4422   -1.9631   -2.6913 H   0  0  0  0  0
    0.9673   -1.4422   -2.8529 H   0  0  0  0  0
    0.7405    0.6933    0.8883 H   0  0  0  0  0
   -1.6681    0.1614    1.0360 H   0  0  0  0  0
    2.7039    0.9335   -0.5897 H   0  0  0  0  0
    2.7905    0.1067   -2.1273 H   0  0  0  0  0
    3.1584   -2.0940   -0.9491 H   0  0  0  0  0
    3.0088   -1.3009    0.6037 H   0  0  0  0  0
    7.8271    0.2030    0.2155 H   0  0  0  0  0
    6.1243   -1.6051   -3.0780 H   0  0  0  0  0
    4.4308   -0.2614    2.2762 H   0  0  0  0  0
    7.8042    1.0926    3.6917 H   0  0  0  0  0
    5.6521    2.2460    1.4038 H   0  0  0  0  0
    4.5964    2.0684    2.6058 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 30  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL397048

>  <PubChem CID>
44428737

>  <Formula>
C13H15N3O3

>  <Molecular Weight>
261.281000

>  <IUPAC Name>
2-amino-2-[1-hydroxy-5-(2-phenylethyl)pyrazol-4-yl]acetic acid

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC2=C(C=NN2O)C(C(=O)O)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC2=C(C=NN2O)C(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C13H15N3O3/c14-12(13(17)18)10-8-15-16(19)11(10)7-6-9-4-2-1-3-5-9/h1-5,8,12,19H,6-7,14H2,(H,17,18)

>  <InChI Key>
IDQIRWBETFBCHQ-UHFFFAOYSA-N

