KSH2017-02383095
61 64 0 0 0 0 0 0 0 0999 V2000
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2.2390 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 1.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 3.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 3.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8431 0.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
>
KSH2017-02383095-01
>
Kishida2017
>
KL-001-2312-378
>
C23H28F3N3O3S
>
4
>
1
>
483.54692
>
C23H28N3O3F3S
>
483.554
>
0
>
1
>
4
>
0
>
81.0600
>
-9.2183
>
-0.6655
>
5.109
>
-6.418
>
C1CC(Cn3cnc(c3)CNC(C2(Cc4cccc(C(F)(F)F)c4)CCS(CC2)(=O)=O)=O)C1
$$$$