
 MLS000037786

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    6.6905    1.4670    2.1199 C   0  0  0  0  0
    6.9226    2.5404    2.6606 O   0  0  0  0  0
    6.1978    1.2496    0.7024 C   0  0  0  0  0
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    8.3003    4.5950   -0.2141 C   0  0  0  0  0
    9.6733    4.8685   -0.1049 C   0  0  0  0  0
   10.5613    3.7842    0.0100 C   0  0  0  0  0
   10.0853    2.4787    0.0076 C   0  0  0  0  0
    8.7611    2.2215   -0.0886 N   0  0  0  0  0
   10.9638    1.2955    0.1242 C   0  0  0  0  0
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    6.8240    0.5045    0.2025 H   0  0  0  0  0
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    9.0509    7.6575   -1.2851 H   0  0  0  0  0
   10.9133    9.4360   -0.4278 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000037786

>  <PubChem CID>
658573

>  <Formula>
C19H14N2O3S

>  <Molecular Weight>
350.392000

>  <IUPAC Name>
methyl 2-[3-cyano-4-(furan-2-yl)-6-phenylpyridin-2-yl]sulfanylacetate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)CSC1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=CO3)C#N

>  <Isomeric SMILES>
COC(=O)CSC1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=CO3)C#N

>  <InChI Std. ID>
InChI=1S/C19H14N2O3S/c1-23-18(22)12-25-19-15(11-20)14(17-8-5-9-24-17)10-16(21-19)13-6-3-2-4-7-13/h2-10H,12H2,1H3

>  <InChI Key>
ACIZZXXGRGTORB-UHFFFAOYSA-N

