
 MLS000697273

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    1.1873    3.6946    0.7270 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000697273

>  <PubChem CID>
12005820

>  <Formula>
C20H16N2O2S

>  <Molecular Weight>
348.420000

>  <IUPAC Name>
[3-(4-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(N(N=C1C2=CC=CC=C2)C(=O)C3=CC=CS3)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
C1C(N(N=C1C2=CC=CC=C2)C(=O)C3=CC=CS3)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C20H16N2O2S/c23-16-10-8-15(9-11-16)18-13-17(14-5-2-1-3-6-14)21-22(18)20(24)19-7-4-12-25-19/h1-12,18,23H,13H2

>  <InChI Key>
AGCXWRBNCJJTAU-UHFFFAOYSA-N

