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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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6 results for Pattern / motif query
Pattern / motif 6 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: sulfinyl Sulfinyl
ID 389 DB Docking_panel_21
2D structure

KB_HAT_192

ID 389

O=[S@]1N=C(NCCCN(Cc2ccc(F)cc2)c2cccc[nH+]2)C(NCc2cc[nH+]cc2)=N1

Formula: C23H26FN7OS+2

MW: 467.57 | LogP: 1.62

TPSA: 97.37

Patterns:

Sulfinyl
Detail
ID 741 DB Docking_panel_21
2D structure

KB_HAT_192

ID 741

O=[S@]1N=C(NCCCN(Cc2ccc(F)cc2)c2cccc[nH+]2)/C(=N/Cc2ccncc2)N1

Formula: C23H25FN7OS+

MW: 466.57 | LogP: 2.20

TPSA: 96.12

Patterns:

Sulfinyl
Detail
ID 926 DB Docking_panel_21
2D structure

Z1501475006

ID 926

COc1ccc2nc([S@](=O)Cc3[nH+]cc(C)c(OC)c3C)[nH]c2c1

Formula: C17H20N3O3S+

MW: 346.43 | LogP: 2.32

TPSA: 78.35

Patterns:

Sulfinyl
Detail
ID 1020 DB Docking_panel_21
2D structure

KB_HAT_192

ID 1020

O=[S@]1N=C(NCCCN(Cc2ccc(F)cc2)c2ccccn2)/C(=N/Cc2ccncc2)N1

Formula: C23H24FN7OS

MW: 465.56 | LogP: 2.78

TPSA: 94.87

Patterns:

Sulfinyl
Detail
ID 2376 DB Docking_panel_21
2D structure

KB_HAT_192

ID 2376

O=[S@@]1N=C(NCCCN(Cc2ccc(F)cc2)c2ccccn2)/C(=N/Cc2ccncc2)N1

Formula: C23H24FN7OS

MW: 465.56 | LogP: 2.78

TPSA: 94.87

Patterns:

Sulfinyl
Detail
ID 3542 DB Docking_panel_21
2D structure

Z1501475006

ID 3542

COc1ccc2[nH]c([S@@](=O)Cc3[nH+]cc(C)c(OC)c3C)nc2c1

Formula: C17H20N3O3S+

MW: 346.43 | LogP: 2.32

TPSA: 78.35

Patterns:

Sulfinyl
Detail