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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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5 results for Pattern / motif query
Pattern / motif 5 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: iodine Iodine
ID 463 DB Docking_panel_21
2D structure

OHD_ACDS_27

ID 463

[NH3+]CC(c1c[nH]c2ccc(I)cc12)c1c[nH]c2ccc(I)cc12

Formula: C18H16I2N3+

MW: 528.16 | LogP: 4.23

TPSA: 59.22

Patterns:

Iodine
Detail
ID 1350 DB Docking_panel_21
2D structure

KB_chagas_54

ID 1350

O=c1cc(NCCCN[C@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H21ClIN3O2

MW: 509.78 | LogP: 4.70

TPSA: 66.15

Patterns:

Iodine
Detail
ID 1652 DB Docking_panel_21
2D structure

KB_chagas_54

ID 1652

O=c1cc(NCCCN[C@@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H21ClIN3O2

MW: 509.78 | LogP: 4.70

TPSA: 66.15

Patterns:

Iodine
Detail
ID 1875 DB Docking_panel_21
2D structure

KB_chagas_54

ID 1875

O=c1cc(NCCC[NH2+][C@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H22ClIN3O2+

MW: 510.78 | LogP: 3.68

TPSA: 70.73

Patterns:

Iodine
Detail
ID 2134 DB Docking_panel_21
2D structure

KB_chagas_54

ID 2134

O=c1cc(NCCC[NH2+][C@@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H22ClIN3O2+

MW: 510.78 | LogP: 3.68

TPSA: 70.73

Patterns:

Iodine
Detail