
 SMR000060129

 46 48  0  0  0  0  0  0  0  0999 V2000
    7.7763    3.8263    3.6283 C   0  0  0  0  0
    8.5299    4.1392    2.3434 C   0  0  0  0  0
    7.6082    4.3521    1.1374 C   0  0  0  0  0
    6.7868    3.1402    0.7550 C   0  0  0  0  0
    5.3905    3.1633    0.7695 C   0  0  0  0  0
    4.6533    2.0387    0.4117 C   0  0  0  0  0
    5.3235    0.8757    0.0222 C   0  0  0  0  0
    6.7326    0.8080   -0.0294 C   0  0  0  0  0
    7.4389    1.9534    0.3595 C   0  0  0  0  0
    7.4342   -0.4332   -0.4120 C   0  0  0  0  0
    8.6479   -0.7756   -0.9985 C   0  0  0  0  0
    8.6535   -2.1918   -1.0349 C   0  0  0  0  0
    7.5436   -2.7284   -0.5351 N   0  0  0  0  0
    6.8221   -1.6516   -0.1949 N   0  0  0  0  0
    9.7475    0.0866   -1.5232 C   0  0  0  0  0
   10.9111   -0.3846   -2.1079 C   0  0  0  0  0
   11.6932    0.7408   -2.4535 C   0  0  0  0  0
   10.9774    1.8553   -2.0632 C   0  0  0  0  0
    9.7862    1.4526   -1.5179 O   0  0  0  0  0
   11.2743    3.2678   -2.1347 C   0  0  0  0  0
   10.5807    4.1775   -1.7011 O   0  0  0  0  0
   12.4766    3.4431   -2.7646 O   0  0  0  0  0
   12.9053    4.8005   -2.9417 C   0  0  0  0  0
   13.6884    5.2682   -1.7296 C   0  0  0  0  0
    4.5739   -0.2348   -0.2919 O   0  0  0  0  0
    4.7465    4.3037    1.1590 O   0  0  0  0  0
    8.4790    3.7425    4.4635 H   0  0  0  0  0
    7.2338    2.8787    3.5551 H   0  0  0  0  0
    7.0590    4.6179    3.8664 H   0  0  0  0  0
    9.2509    3.3385    2.1440 H   0  0  0  0  0
    9.1150    5.0542    2.4962 H   0  0  0  0  0
    8.2153    4.6330    0.2671 H   0  0  0  0  0
    6.9647    5.2171    1.3365 H   0  0  0  0  0
    3.5701    2.0617    0.4500 H   0  0  0  0  0
    8.5241    1.9348    0.3849 H   0  0  0  0  0
    9.4182   -2.8574   -1.4121 H   0  0  0  0  0
    5.8842   -1.7858    0.1698 H   0  0  0  0  0
   11.1770   -1.4199   -2.2678 H   0  0  0  0  0
   12.6681    0.7452   -2.9219 H   0  0  0  0  0
   12.0593    5.4635   -3.1546 H   0  0  0  0  0
   13.5542    4.8154   -3.8237 H   0  0  0  0  0
   13.0654    5.2551   -0.8300 H   0  0  0  0  0
   14.0646    6.2842   -1.8802 H   0  0  0  0  0
   14.5374    4.6032   -1.5397 H   0  0  0  0  0
    3.6407    0.0281   -0.3683 H   0  0  0  0  0
    3.7877    4.1729    1.0895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
SMR000060129

>  <PubChem CID>
984148

>  <Formula>
C19H20N2O5

>  <Molecular Weight>
356.378000

>  <IUPAC Name>
ethyl 5-[5-(2,4-dihydroxy-5-propylphenyl)-1H-pyrazol-4-yl]furan-2-carboxylate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=C(C=C(C(=C1)C2=C(C=NN2)C3=CC=C(O3)C(=O)OCC)O)O

>  <Isomeric SMILES>
CCCC1=C(C=C(C(=C1)C2=C(C=NN2)C3=CC=C(O3)C(=O)OCC)O)O

>  <InChI Std. ID>
InChI=1S/C19H20N2O5/c1-3-5-11-8-12(15(23)9-14(11)22)18-13(10-20-21-18)16-6-7-17(26-16)19(24)25-4-2/h6-10,22-23H,3-5H2,1-2H3,(H,20,21)

>  <InChI Key>
HKTSJOVFAVYHKL-UHFFFAOYSA-N

