
 CHEMBL1085148

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.3920    1.1589   -1.2334 C   0  0  0  0  0
    1.3784    0.6056   -0.2655 C   0  0  0  0  0
    2.2574    1.2642    0.5837 C   0  0  0  0  0
    2.8982    0.2261    1.2869 C   0  0  0  0  0
    2.4999   -0.9840    0.9110 N   0  0  0  0  0
    1.5610   -0.7620   -0.0543 N   0  0  0  0  0
    0.9092   -1.8707   -0.7004 C   0  0  0  0  0
   -0.0130   -1.6319   -1.6741 N   0  0  0  0  0
   -0.6013   -2.7055   -2.2524 C   0  0  0  0  0
   -0.3158   -4.0174   -1.9104 C   0  0  0  0  0
    0.6232   -4.2524   -0.9216 C   0  0  0  0  0
    1.2480   -3.1683   -0.3051 C   0  0  0  0  0
   -0.9150   -5.0872   -2.5006 O   0  0  0  0  0
    2.4730    2.7346    0.7641 C   0  0  0  0  0
    3.9347    3.1478    0.5886 C   0  0  0  0  0
    4.1185    4.6458    0.7586 C   0  0  0  0  0
    3.1944    5.4379    0.6071 O   0  0  0  0  0
    5.4313    4.9751    1.0577 N   0  0  0  0  0
    5.9900    6.2312    1.2629 C   0  0  0  0  0
    7.3055    6.3678    1.5647 C   0  0  0  0  0
    7.9731    7.7127    1.7252 C   0  0  0  0  0
    7.1642    8.8651    1.1373 C   0  0  0  0  0
    5.7154    8.7697    1.5804 C   0  0  0  0  0
    5.0861    7.4461    1.1386 C   0  0  0  0  0
    8.1717    5.1733    1.7386 C   0  0  0  0  0
    7.8637    4.0195    1.4851 O   0  0  0  0  0
    9.3746    5.4703    2.2538 O   0  0  0  0  0
    0.3539    2.2516   -1.1890 H   0  0  0  0  0
   -0.6190    0.8018   -1.0115 H   0  0  0  0  0
    0.6581    0.8870   -2.2601 H   0  0  0  0  0
    3.6495    0.3048    2.0630 H   0  0  0  0  0
   -1.3289   -2.4620   -3.0201 H   0  0  0  0  0
    0.8709   -5.2681   -0.6286 H   0  0  0  0  0
    1.9850   -3.3507    0.4720 H   0  0  0  0  0
   -1.5441   -4.7729   -3.1713 H   0  0  0  0  0
    2.1316    3.0175    1.7684 H   0  0  0  0  0
    1.8488    3.2980    0.0619 H   0  0  0  0  0
    4.2893    2.8782   -0.4147 H   0  0  0  0  0
    4.5621    2.6220    1.3180 H   0  0  0  0  0
    6.0844    4.1900    1.1198 H   0  0  0  0  0
    8.1396    7.8942    2.7943 H   0  0  0  0  0
    8.9547    7.7154    1.2375 H   0  0  0  0  0
    7.5950    9.8204    1.4570 H   0  0  0  0  0
    7.2191    8.8392    0.0416 H   0  0  0  0  0
    5.1382    9.6070    1.1704 H   0  0  0  0  0
    5.6619    8.8543    2.6736 H   0  0  0  0  0
    4.7763    7.5398    0.0897 H   0  0  0  0  0
    4.1830    7.3116    1.7449 H   0  0  0  0  0
    9.8270    4.6049    2.3318 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1085148

>  <PubChem CID>
46890237

>  <Formula>
C19H22N4O4

>  <Molecular Weight>
370.409000

>  <IUPAC Name>
2-[3-[1-(5-hydroxypyridin-2-yl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=NN1C2=NC=C(C=C2)O)CCC(=O)NC3=C(CCCC3)C(=O)O

>  <Isomeric SMILES>
CC1=C(C=NN1C2=NC=C(C=C2)O)CCC(=O)NC3=C(CCCC3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H22N4O4/c1-12-13(10-21-23(12)17-8-7-14(24)11-20-17)6-9-18(25)22-16-5-3-2-4-15(16)19(26)27/h7-8,10-11,24H,2-6,9H2,1H3,(H,22,25)(H,26,27)

>  <InChI Key>
BHCQOIZYOBQROQ-UHFFFAOYSA-N

