
 CHEMBL2387687

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.4532    1.3106   -0.4802 C   0  0  0  0  0
    2.8260    0.8381   -0.1634 C   0  0  0  0  0
    4.0023    1.5405    0.0486 C   0  0  0  0  0
    4.9716    0.5398    0.3310 C   0  0  0  0  0
    4.4537   -0.6898    0.2626 N   0  0  0  0  0
    3.1467   -0.4896   -0.0099 N   0  0  0  0  0
    2.2794   -1.6474   -0.1820 C   0  0  0  0  0
    1.5873   -2.0190    1.1032 C   0  0  0  0  0
    0.2377   -1.8558    1.1488 N   0  0  0  0  0
   -0.4154   -2.1787    2.2806 C   0  0  0  0  0
   -1.7908   -2.0011    2.3511 C   0  0  0  0  0
   -2.5166   -2.3185    3.5036 C   0  0  0  0  0
   -1.8592   -2.8289    4.6171 C   0  0  0  0  0
   -0.4798   -3.0187    4.5741 C   0  0  0  0  0
    0.2457   -2.6957    3.4138 C   0  0  0  0  0
    1.6315   -2.8690    3.3412 C   0  0  0  0  0
    2.3106   -2.5278    2.1772 C   0  0  0  0  0
    6.4099    0.7217    0.6501 C   0  0  0  0  0
    4.2208    3.0168   -0.0180 C   0  0  0  0  0
    3.9659    3.7196    1.2931 C   0  0  0  0  0
    3.6482    3.2410    2.3685 O   0  0  0  0  0
    4.1453    5.0559    1.1852 O   0  0  0  0  0
    1.2061    1.0904   -1.5237 H   0  0  0  0  0
    1.3636    2.3917   -0.3338 H   0  0  0  0  0
    0.7094    0.8334    0.1646 H   0  0  0  0  0
    2.8899   -2.4825   -0.5449 H   0  0  0  0  0
    1.5530   -1.4094   -0.9665 H   0  0  0  0  0
   -2.3121   -1.6013    1.4849 H   0  0  0  0  0
   -3.5921   -2.1640    3.5259 H   0  0  0  0  0
   -2.4173   -3.0764    5.5164 H   0  0  0  0  0
    0.0286   -3.4164    5.4494 H   0  0  0  0  0
    2.1897   -3.2612    4.1872 H   0  0  0  0  0
    3.3889   -2.6477    2.1159 H   0  0  0  0  0
    6.8787   -0.2211    0.9505 H   0  0  0  0  0
    6.5324    1.4343    1.4720 H   0  0  0  0  0
    6.9466    1.1048   -0.2234 H   0  0  0  0  0
    3.5592    3.4525   -0.7755 H   0  0  0  0  0
    5.2552    3.2230   -0.3159 H   0  0  0  0  0
    3.9515    5.3859    2.0884 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387687

>  <PubChem CID>
71624848

>  <Formula>
C17H17N3O2

>  <Molecular Weight>
295.342000

>  <IUPAC Name>
2-[3,5-dimethyl-1-(quinolin-2-ylmethyl)pyrazol-4-yl]acetic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=NN1CC2=NC3=CC=CC=C3C=C2)C)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=NN1CC2=NC3=CC=CC=C3C=C2)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H17N3O2/c1-11-15(9-17(21)22)12(2)20(19-11)10-14-8-7-13-5-3-4-6-16(13)18-14/h3-8H,9-10H2,1-2H3,(H,21,22)

>  <InChI Key>
ALZAQECZSXNSDU-UHFFFAOYSA-N

