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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 5571 Samples 0
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64 results for Pattern / motif query
Pattern / motif 64 results DB fairmol
Selected 0
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Query interpretation
Pattern registry Vnos: triazole_124 1,2,4-Triazole
ID 53 DB fairmol
2D structure

KB_Leish_45

ID 53

Cc1nc2c(-c3ncn[nH]3)cc(NC(=O)Cc3ccccc3)cn2c1C

Formula: C19H18N6O

MW: 346.39 | LogP: 2.92

TPSA: 87.97

Patterns:

1,2,4-Triazole
Detail
ID 98 DB fairmol
2D structure

Z56802793

ID 98

C[n+]1c(S)n[nH]c1CSc1[nH+]c2ccccc2s1

Formula: C11H12N4S3+2

MW: 296.45 | LogP: 1.84

TPSA: 46.70

Patterns:

1,2,4-Triazole
Detail
ID 223 DB fairmol
2D structure

KB_Leish_49

ID 223

Oc1c(-c2n[nH]c(CCc3ccccc3)n2)ncc2cccnc12

Formula: C18H15N5O

MW: 317.35 | LogP: 2.91

TPSA: 87.58

Patterns:

1,2,4-Triazole
Detail
ID 245 DB fairmol
2D structure

KB_Leish_48

ID 245

Cc1nc(-c2nc(NCc3ccc(Cl)cc3)c3cccnc3c2O)n[nH]1

Formula: C18H15ClN6O

MW: 366.81 | LogP: 3.69

TPSA: 99.61

Patterns:

1,2,4-Triazole
Detail
ID 412 DB fairmol
2D structure

KB_Leish_2

ID 412

Oc1c(-c2n[nH]c(Cc3ccc(F)cc3)n2)ncc2cccnc12

Formula: C17H12FN5O

MW: 321.32 | LogP: 2.85

TPSA: 87.58

Patterns:

1,2,4-Triazole
Detail
ID 467 DB fairmol
2D structure

KB_Leish_3

ID 467

COc1ccc(Cc2nc(-c3ncc4cccnc4c3O)n[nH]2)cc1OC

Formula: C19H17N5O3

MW: 363.38 | LogP: 2.73

TPSA: 106.04

Patterns:

1,2,4-Triazole
Detail
ID 842 DB fairmol
2D structure

Z28978240

ID 842

O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1

Formula: C20H18ClN5O3S

MW: 443.92 | LogP: 2.50

TPSA: 108.05

Patterns:

1,2,4-Triazole
Detail
ID 909 DB fairmol
2D structure

Z56853873

ID 909

O=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1)N1CCOCC1

Formula: C19H20N4O3S2

MW: 416.53 | LogP: 2.68

TPSA: 80.22

Patterns:

1,2,4-Triazole
Detail
ID 962 DB fairmol
2D structure

KB_Leish_45

ID 962

Cc1[nH+]c2c(-c3nc[nH]n3)cc(NC(=O)Cc3ccccc3)cn2c1C

Formula: C19H19N6O+

MW: 347.40 | LogP: 2.34

TPSA: 89.22

Patterns:

1,2,4-Triazole
Detail
ID 986 DB fairmol
2D structure

KB_Leish_3

ID 986

COc1ccc(Cc2nc(-c3[nH+]cc4cccnc4c3O)n[nH]2)cc1OC

Formula: C19H18N5O3+

MW: 364.39 | LogP: 2.15

TPSA: 107.29

Patterns:

1,2,4-Triazole
Detail
ID 1426 DB fairmol
2D structure

KB_Leish_47

ID 1426

Oc1c(-c2nc(Cc3ccc(Cl)cc3)n[nH]2)[nH+]cc2cccnc12

Formula: C17H13ClN5O+

MW: 338.78 | LogP: 2.78

TPSA: 88.83

Patterns:

1,2,4-Triazole
Detail
ID 1483 DB fairmol
2D structure

Z56917368

ID 1483

Nn1c(Cc2ccc(Br)cc2)n[nH]c1=S

Formula: C9H9BrN4S

MW: 285.17 | LogP: 2.01

TPSA: 59.63

Patterns:

1,2,4-Triazole
Detail
ID 1486 DB fairmol
2D structure

Z85934155

ID 1486

Nn1c(-c2cccc(Br)c2)n[nH]c1=S

Formula: C8H7BrN4S

MW: 271.14 | LogP: 2.08

TPSA: 59.63

Patterns:

1,2,4-Triazole
Detail
ID 1490 DB fairmol
2D structure

Z271702786

ID 1490

CCc1n[nH]c(Sc2ncnc3sccc23)n1

Formula: C10H9N5S2

MW: 263.35 | LogP: 2.52

TPSA: 67.35

Patterns:

1,2,4-Triazole
Detail
ID 1504 DB fairmol
2D structure

Z55982019

ID 1504

Nn1c(COc2ccc(Cl)cc2)n[nH]c1=S

Formula: C9H9ClN4OS

MW: 256.72 | LogP: 1.89

TPSA: 68.86

Patterns:

1,2,4-Triazole
Detail
ID 1511 DB fairmol
2D structure

Z55981969

ID 1511

Nn1c([C@@H]2COc3ccccc3O2)n[nH]c1=S

Formula: C10H10N4O2S

MW: 250.28 | LogP: 1.17

TPSA: 78.09

Patterns:

1,2,4-Triazole
Detail
ID 1518 DB fairmol
2D structure

Z56851286

ID 1518

Nn1c(Cc2cccc3ccccc23)n[nH]c1=S

Formula: C13H12N4S

MW: 256.33 | LogP: 2.40

TPSA: 59.63

Patterns:

1,2,4-Triazole
Detail
ID 1583 DB fairmol
2D structure

Z266766868

ID 1583

C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1

Formula: C17H15ClN4O2

MW: 342.79 | LogP: 3.53

TPSA: 79.90

Patterns:

1,2,4-Triazole
Detail
ID 1656 DB fairmol
2D structure

Z56845221

ID 1656

CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S

Formula: C12H12N4S3

MW: 308.46 | LogP: 3.86

TPSA: 46.50

Patterns:

1,2,4-Triazole
Detail
ID 1670 DB fairmol
2D structure

Z56802793

ID 1670

Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S

Formula: C11H10N4S3

MW: 294.43 | LogP: 3.38

TPSA: 46.50

Patterns:

1,2,4-Triazole
Detail
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