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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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ID 42
DB demo
Z49724748
Cc1cc(SCC(=O)N/N=C\c2ccc(O)c(O)c2O)c(C)cc1Br
Formula: C17H17BrN2O4S
MW: 425.30 | LogP: 3.43
TPSA: 102.15
Patterns:
ID 3052
DB demo
KB_chagas_52
COc1ccc2nccc([C@H](O)CN3CC[C@H](NC(=O)c4ccc(Br)cc4)[C@@H](O)C3)c2n1
Formula: C23H25BrN4O4
MW: 501.38 | LogP: 2.30
TPSA: 107.81
Patterns:
ID 3363
DB demo
Z56902329
CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1O
Formula: C18H16BrN3O3S
MW: 434.32 | LogP: 3.90
TPSA: 90.34
Patterns:
ID 3627
DB demo
OHD_Leishmania_324
N#Cc1c(/N=C/c2cc3cc(Br)ccc3[nH]2)sc2c1CCCCCC2
Formula: C20H18BrN3S
MW: 412.36 | LogP: 6.27
TPSA: 51.94
Patterns: