
 MLS001002475

 37 40  0  0  0  0  0  0  0  0999 V2000
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    1.3847   -5.8025    0.7866 C   0  0  0  0  0
    2.2991   -6.7188    1.2617 C   0  0  0  0  0
    3.6431   -6.3055    1.0286 C   0  0  0  0  0
    3.7177   -5.0871    0.3814 C   0  0  0  0  0
    2.1586   -4.4571    0.0650 S   0  0  0  0  0
    4.9140   -4.3892   -0.0029 C   0  0  0  0  0
    6.1288   -4.8604    0.2408 N   0  0  0  0  0
    6.9728   -3.9277   -0.2951 C   0  0  0  0  0
    6.2394   -2.8928   -0.8156 C   0  0  0  0  0
    4.9217   -3.1721   -0.6554 O   0  0  0  0  0
    6.4914   -1.7384   -1.4020 O   0  0  0  0  0
    8.3858   -4.0060   -0.1937 C   0  0  0  0  0
    9.1716   -5.0937   -0.1799 C   0  0  0  0  0
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    5.6081   -1.3742   -1.5896 H   0  0  0  0  0
    8.8655   -3.0342   -0.1104 H   0  0  0  0  0
   11.3526   -8.9267   -0.1108 H   0  0  0  0  0
    9.3644  -10.3646   -0.5791 H   0  0  0  0  0
    7.1349   -9.3307   -0.9205 H   0  0  0  0  0
    6.8491   -6.8820   -0.7893 H   0  0  0  0  0
   12.4728   -3.9382    0.3443 H   0  0  0  0  0
   11.0427   -3.2188    1.1163 H   0  0  0  0  0
   11.2700   -3.0917   -0.6525 H   0  0  0  0  0
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  7  8  2  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
MLS001002475

>  <PubChem CID>
135520044

>  <Formula>
C18H14N2O2S

>  <Molecular Weight>
322.382000

>  <IUPAC Name>
4-[(Z)-(2-methylindol-3-ylidene)methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-ol

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(S1)C2=NC(=C(O2)O)C=C3C(=NC4=CC=CC=C43)C

>  <Isomeric SMILES>
CC1=CC=C(S1)C2=NC(=C(O2)O)/C=C/3\C(=NC4=CC=CC=C43)C

>  <InChI Std. ID>
InChI=1S/C18H14N2O2S/c1-10-7-8-16(23-10)17-20-15(18(21)22-17)9-13-11(2)19-14-6-4-3-5-12(13)14/h3-9,21H,1-2H3/b13-9+

>  <InChI Key>
AADRLICLFOKYNJ-UKTHLTGXSA-N

