
 SMR000047897

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.7599   -1.9456   -0.3481 C   0  0  0  0  0
    5.7254   -1.0198    0.2857 C   0  0  0  0  0
    5.6705    0.3110    0.6438 C   0  0  0  0  0
    6.9776    0.6575    1.0975 C   0  0  0  0  0
    7.7574   -0.4438    1.1357 N   0  0  0  0  0
    6.9905   -1.4164    0.6155 N   0  0  0  0  0
    7.5092    1.9643    1.5174 C   0  0  0  0  0
    8.6318    2.0652    2.3621 C   0  0  0  0  0
    9.1282    3.3015    2.7784 C   0  0  0  0  0
    8.5120    4.4631    2.3318 C   0  0  0  0  0
    7.4170    4.4018    1.4798 C   0  0  0  0  0
    6.9188    3.1591    1.0734 C   0  0  0  0  0
    8.9599    5.6958    2.7020 O   0  0  0  0  0
    9.3095    0.9624    2.8206 O   0  0  0  0  0
    4.6381    1.1626    0.4715 O   0  0  0  0  0
    3.3397    0.8837    0.8124 C   0  0  0  0  0
    2.3733    1.6590    0.1692 C   0  0  0  0  0
    1.0151    1.4932    0.4594 C   0  0  0  0  0
    0.6148    0.5461    1.4012 C   0  0  0  0  0
    1.5869   -0.2122    2.0608 C   0  0  0  0  0
    2.9467   -0.0355    1.7836 C   0  0  0  0  0
   -0.6751    0.2744    1.7655 O   0  0  0  0  0
   -1.6944    1.0438    1.1380 C   0  0  0  0  0
    5.2734   -2.7830   -0.8331 H   0  0  0  0  0
    4.1707   -1.4314   -1.1134 H   0  0  0  0  0
    4.0771   -2.3624    0.3980 H   0  0  0  0  0
    7.4038   -2.3363    0.4939 H   0  0  0  0  0
    9.9905    3.3316    3.4354 H   0  0  0  0  0
    6.9511    5.3182    1.1280 H   0  0  0  0  0
    6.0724    3.1503    0.3932 H   0  0  0  0  0
    9.7226    5.5779    3.2945 H   0  0  0  0  0
    8.9386    0.1942    2.3280 H   0  0  0  0  0
    2.6787    2.4043   -0.5607 H   0  0  0  0  0
    0.3032    2.1204   -0.0643 H   0  0  0  0  0
    1.2809   -0.9420    2.8073 H   0  0  0  0  0
    3.6782   -0.6162    2.3366 H   0  0  0  0  0
   -2.6598    0.6954    1.5178 H   0  0  0  0  0
   -1.6926    0.8961    0.0530 H   0  0  0  0  0
   -1.5986    2.1047    1.3929 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
SMR000047897

>  <PubChem CID>
666539

>  <Formula>
C17H16N2O4

>  <Molecular Weight>
312.325000

>  <IUPAC Name>
4-[4-(4-methoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)OC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)OC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C17H16N2O4/c1-10-17(23-13-6-4-12(22-2)5-7-13)16(19-18-10)14-8-3-11(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

>  <InChI Key>
AZSKFDMVCSRCDG-UHFFFAOYSA-N

