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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 454 results

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454 results for Pattern / motif query

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Pattern / motif 454 results DB fairmol

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Query interpretation

Pattern registry Vnos: fluorine Fluorine

Select ID 40 DB fairmol

OHD_TB2020_35

ID 40

CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O

Formula: C20H19ClFN5O2

MW: 415.86 | LogP: 3.38

TPSA: 77.73

Patterns:

Fluorine

Detail

Select ID 59 DB fairmol

KB_Leish_189

ID 59

COc1ccc2ncc(F)c(CC[N@H+]3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1

Formula: C24H28FN4O3S+

MW: 471.58 | LogP: 1.32

TPSA: 88.78

Patterns:

Fluorine

Detail

Select ID 91 DB fairmol

Z56842660

ID 91

CNc1sc(C(=O)c2ccccc2F)c(N)c1-c1nc2ccccc2s1

Formula: C19H14FN3OS2

MW: 383.47 | LogP: 5.02

TPSA: 68.01

Patterns:

Fluorine

Detail

Select ID 92 DB fairmol

OHD_Leishmania_88

ID 92

O=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ccc3c(C4CCOCC4)[nH]nc3c2)CC1

Formula: C25H28F2N4O2

MW: 454.52 | LogP: 4.38

TPSA: 70.25

Patterns:

Fluorine

Detail

Select ID 96 DB fairmol

Z56842667

ID 96

CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1-c1nc2ccccc2s1

Formula: C19H14FN3OS2

MW: 383.47 | LogP: 5.02

TPSA: 68.01

Patterns:

Fluorine

Detail

Select ID 109 DB fairmol

Z26606975

ID 109

CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1

Formula: C26H26ClFN4O4S

MW: 545.04 | LogP: 3.70

TPSA: 90.03

Patterns:

Fluorine

Detail

Select ID 113 DB fairmol

KB_chagas_72

ID 113

O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1

Formula: C24H26F2N4O2S

MW: 472.56 | LogP: 5.15

TPSA: 80.16

Patterns:

Fluorine

Detail

Select ID 130 DB fairmol

OHD_TB2021_72

ID 130

Cc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1

Formula: C33H32FN3O5S

MW: 601.70 | LogP: 5.07

TPSA: 114.46

Patterns:

Fluorine

Detail

Select ID 132 DB fairmol

Z57985071

ID 132

O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F

Formula: C27H23FN4O2S

MW: 486.57 | LogP: 5.51

TPSA: 77.56

Patterns:

Fluorine

Detail

Select ID 146 DB fairmol

KB_HAT_192

ID 146

O=[S@@]1N=C(NCCCN(Cc2ccc(F)cc2)c2cccc[nH+]2)C(NCc2ccncc2)=N1

Formula: C23H25FN7OS+

MW: 466.57 | LogP: 2.20

TPSA: 96.12

Patterns:

Fluorine

Detail

Select ID 156 DB fairmol

KB_Leish_114

ID 156

COc1ccc(Nc2nc(N(C)c3n[nH]c4c(F)cccc34)cc[nH+]2)cc1S(C)(=O)=O

Formula: C20H20FN6O3S+

MW: 443.48 | LogP: 2.83

TPSA: 114.35

Patterns:

Fluorine

Detail

Select ID 157 DB fairmol

KB_HAT_8

ID 157

O=c1ccc2ccc(F)c3c2n1C[C@H]3C[N@H+]1CC[N@@H+](C[C@H](O)c2cc3c(cn2)OCS3)CC1

Formula: C24H27FN4O3S+2

MW: 470.57 | LogP: -0.41

TPSA: 73.23

Patterns:

Fluorine

Detail

Select ID 182 DB fairmol

KB_HAT_151

ID 182

COc1cc(F)c2ncc(F)c(CC[N@@H+]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1

Formula: C24H28F2N4O3S+2

MW: 490.58 | LogP: 0.68

TPSA: 85.52

Patterns:

Fluorine

Detail

Select ID 186 DB fairmol

Z25575620

ID 186

Nn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccc(OC(F)F)cc1

Formula: C17H16F2N6O4S

MW: 438.42 | LogP: 1.97

TPSA: 137.30

Patterns:

Fluorine

Detail

Select ID 207 DB fairmol

Z15584023

ID 207

O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1

Formula: C21H14F3N3O2S2

MW: 461.49 | LogP: 5.40

TPSA: 74.85

Patterns:

Fluorine

Detail

Select ID 218 DB fairmol

OHD_TB2022_23

ID 218

N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1F

Formula: C26H24FN3O2

MW: 429.50 | LogP: 3.81

TPSA: 81.99

Patterns:

Fluorine

Detail

Select ID 233 DB fairmol

OHD_Leishmania_238

ID 233

CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1

Formula: C27H32F2N8

MW: 506.61 | LogP: 4.94

TPSA: 75.00

Patterns:

Fluorine

Detail

Select ID 267 DB fairmol

OHD_ACDS_33

ID 267

Fc1ccc(CNCC(c2c[nH]c3cc(Br)ccc23)c2c[nH]c3cc(Br)ccc23)cc1

Formula: C25H20Br2FN3

MW: 541.26 | LogP: 7.24

TPSA: 43.61

Patterns:

Fluorine

Detail

Select ID 273 DB fairmol

KB_HAT_172

ID 273

O=C(N[C@H]1CC[N@H+]([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1)C1CC1

Formula: C24H28F2N3O3S+

MW: 476.57 | LogP: 1.81

TPSA: 79.71

Patterns:

Fluorine

Detail

Select ID 274 DB fairmol

OHD_TB2020_31

ID 274

O=c1n(Cc2nc3ccc(Cl)nc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F

Formula: C19H14Cl3F2N5O

MW: 472.71 | LogP: 4.79

TPSA: 68.50

Patterns:

Fluorine

Detail

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