
 MLS001095734

 47 50  0  0  0  0  0  0  0  0999 V2000
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    3.4537    0.2269   -0.1756 C   0  0  0  0  0
    4.8571    0.2593   -0.2582 C   0  0  0  0  0
    5.6109   -0.9177   -0.1641 C   0  0  0  0  0
    4.9356   -2.1313   -0.0016 C   0  0  0  0  0
    3.5400   -2.1698    0.0713 C   0  0  0  0  0
    7.0628   -0.8852   -0.2108 C   0  0  0  0  0
    8.0818   -1.6837    0.2576 C   0  0  0  0  0
    9.2989   -1.1522   -0.0843 N   0  0  0  0  0
    8.9905   -0.0608   -0.7560 C   0  0  0  0  0
    7.6431    0.1632   -0.8720 O   0  0  0  0  0
   10.0503    0.8570   -1.3449 C   0  0  0  0  0
    9.7865    1.4936   -2.6941 C   0  0  0  0  0
    9.7417    2.3355   -1.4656 C   0  0  0  0  0
    2.5875    1.7894   -0.2617 S   0  0  0  0  0
    1.7783    1.9019    0.9307 O   0  0  0  0  0
    3.5437    2.8131   -0.6322 O   0  0  0  0  0
    1.6086    1.5680   -1.6456 N   0  0  0  0  0
    0.4483    2.4126   -1.6715 C   0  0  0  0  0
    0.5201    3.7033   -2.1909 C   0  0  0  0  0
   -0.6119    4.5227   -2.1592 C   0  0  0  0  0
   -1.8087    4.0683   -1.5961 C   0  0  0  0  0
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    5.3729    1.2123   -0.3727 H   0  0  0  0  0
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    8.0057   -2.5976    0.8294 H   0  0  0  0  0
   11.0707    0.5641   -1.1272 H   0  0  0  0  0
    8.8524    1.2722   -3.1983 H   0  0  0  0  0
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    8.7743    2.6960   -1.1326 H   0  0  0  0  0
    2.2098    1.7725   -2.4473 H   0  0  0  0  0
    1.4443    4.0907   -2.6100 H   0  0  0  0  0
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   -3.9115    4.3683    0.0558 H   0  0  0  0  0
   -4.4944    3.7101   -1.5228 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
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M  END

>  <Chemical Name>
MLS001095734

>  <PubChem CID>
20959120

>  <Formula>
C20H20N2O4S

>  <Molecular Weight>
384.450000

>  <IUPAC Name>
5-(2-cyclopropyl-1,3-oxazol-5-yl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C2=CN=C(O2)C3CC3)S(=O)(=O)NC4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C2=CN=C(O2)C3CC3)S(=O)(=O)NC4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C20H20N2O4S/c1-13-3-4-15(18-12-21-20(26-18)14-5-6-14)11-19(13)27(23,24)22-16-7-9-17(25-2)10-8-16/h3-4,7-12,14,22H,5-6H2,1-2H3

>  <InChI Key>
AASLFJRQVQWRMA-UHFFFAOYSA-N

