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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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ID 72
DB Docking_panel_21
Z27116094
CSc1cccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1
Formula: C23H22N4O4S2
MW: 482.59 | LogP: 3.01
TPSA: 99.68
Patterns:
ID 629
DB Docking_panel_21
Z27116094
CSc1cccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c1
Formula: C23H22N4O4S2
MW: 482.59 | LogP: 3.01
TPSA: 99.68
Patterns:
ID 974
DB Docking_panel_21
Z27652139
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)C2=O)cc1
Formula: C21H22N2O4S
MW: 398.48 | LogP: 3.06
TPSA: 75.71
Patterns:
ID 1083
DB Docking_panel_21
Z1541759905
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
Formula: C18H19N3O3S
MW: 357.44 | LogP: 2.49
TPSA: 71.53
Patterns:
ID 1909
DB Docking_panel_21
Z27116094
CSc1cccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1
Formula: C23H22N4O4S2
MW: 482.59 | LogP: 3.01
TPSA: 99.68
Patterns:
ID 2805
DB Docking_panel_21
OHD_Leishmania_29
C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1c[nH+]c(C)nc1N
Formula: C19H24N4O6PS+
MW: 467.46 | LogP: 2.05
TPSA: 157.19
Patterns:
