
 MLS000760186

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    6.2808    0.5987    0.3026 O   0  0  0  0  0
    3.7180    0.2846   -0.5507 O   0  0  0  0  0
    2.7637    5.0092    0.3578 C   0  0  0  0  0
    1.2709    4.8792    1.1369 S   0  0  0  0  0
    3.2188    6.2263   -0.1870 N   0  0  0  0  0
    4.1879    6.2588   -1.3072 C   0  0  0  0  0
    4.2155    7.6145   -2.0420 C   0  0  0  0  0
    4.4434    8.6904   -1.0500 N   0  0  0  0  0
    3.3483    8.7525   -0.0639 C   0  0  0  0  0
    3.2575    7.4160    0.6926 C   0  0  0  0  0
    4.9217    9.8913   -1.5978 C   0  0  0  0  0
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    4.9936    7.5815   -2.8121 H   0  0  0  0  0
    3.2587    7.7828   -2.5533 H   0  0  0  0  0
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    3.9206   13.0847   -2.3414 H   0  0  0  0  0
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    7.7843   11.3076   -2.8762 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000760186

>  <PubChem CID>
2455058

>  <Formula>
C18H19ClN2O3S

>  <Molecular Weight>
378.871000

>  <IUPAC Name>
[4-(2-chlorophenyl)piperazin-1-yl]-(3,4-dihydroxy-5-methoxyphenyl)methanethione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=CC(=C1O)O)C(=S)N2CCN(CC2)C3=CC=CC=C3Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1O)O)C(=S)N2CCN(CC2)C3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C18H19ClN2O3S/c1-24-16-11-12(10-15(22)17(16)23)18(25)21-8-6-20(7-9-21)14-5-3-2-4-13(14)19/h2-5,10-11,22-23H,6-9H2,1H3

>  <InChI Key>
BUROKOGOWXVRCQ-UHFFFAOYSA-N

