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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 1110 results

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1110 results for Pattern / motif query

Cards

Pattern / motif 1110 results DB fairmol

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Query interpretation

Pattern registry Vnos: pyridine Pyridine

Select ID 5 DB fairmol

Z45956756

ID 5

Oc1cccc(/C=C\c2ccc3cccc(O)c3[nH+]2)c1

Formula: C17H14NO2+

MW: 264.30 | LogP: 3.24

TPSA: 54.60

Patterns:

Pyridine

Detail

Select ID 17 DB fairmol

ulfkktlib_977

ID 17

CN(C)c1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C21H19N2S+

MW: 331.46 | LogP: 5.12

TPSA: 17.38

Patterns:

Pyridine

Detail

Select ID 23 DB fairmol

ulfkktlib_975

ID 23

N#Cc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H13N2S+

MW: 313.41 | LogP: 4.92

TPSA: 37.93

Patterns:

Pyridine

Detail

Select ID 30 DB fairmol

KB_chagas_205

ID 30

O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(Cl)cc1

Formula: C17H13ClN4OS

MW: 356.84 | LogP: 3.92

TPSA: 67.77

Patterns:

Pyridine

Detail

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:

Pyridine

Detail

Select ID 53 DB fairmol

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:

Pyridine

Detail

Select ID 54 DB fairmol

KB_Leish_178

ID 54

O=C(CN1CCN(c2cccc[nH+]2)CC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

Formula: C23H31ClN5O3S+

MW: 493.05 | LogP: 2.48

TPSA: 87.10

Patterns:

Pyridine

Detail

Select ID 57 DB fairmol

OHD_TC1_54

ID 57

CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)CC1

Formula: C25H26N6O3S

MW: 490.59 | LogP: 3.03

TPSA: 104.46

Patterns:

Pyridine

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:

Pyridine

Detail

Select ID 61 DB fairmol

ulfkktlib_978

ID 61

COc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H16NOS+

MW: 318.42 | LogP: 5.06

TPSA: 23.37

Patterns:

Pyridine

Detail

Select ID 65 DB fairmol

Z92413403

ID 65

NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1

Formula: C18H18N6O3S2

MW: 430.52 | LogP: 2.05

TPSA: 132.86

Patterns:

Pyridine

Detail

Select ID 70 DB fairmol

KB_HAT_71

ID 70

COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1

Formula: C24H26Cl2N4O3

MW: 489.40 | LogP: 3.54

TPSA: 76.46

Patterns:

Pyridine

Detail

Select ID 79 DB fairmol

OSA_Lib_306

ID 79

c1ccc([C@H]2C[C@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2C[N@H+](Cc2cccnc2)C3)cc1

Formula: C30H36N3+

MW: 438.64 | LogP: 4.29

TPSA: 20.57

Patterns:

Pyridine

Detail

Select ID 85 DB fairmol

Z29467806

ID 85

Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1

Formula: C20H20N4O4S2

MW: 444.54 | LogP: 2.79

TPSA: 101.49

Patterns:

Pyridine

Detail

Select ID 102 DB fairmol

OHD_TC1_11

ID 102

O=C(C[C@@H](Nc1ccc2ccccc2c1)c1ccncc1)c1ccc(Br)cc1

Formula: C24H19BrN2O

MW: 431.33 | LogP: 6.42

TPSA: 41.99

Patterns:

Pyridine

Detail

Select ID 114 DB fairmol

OHD_Leishmania_482

ID 114

NC(=S)N/N=C(\C=C\c1cccnc1)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1

Formula: C22H19ClN6OS

MW: 450.96 | LogP: 4.63

TPSA: 104.43

Patterns:

Pyridine

Detail

Select ID 125 DB fairmol

Z18798950

ID 125

O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2

Formula: C24H18N2O6

MW: 430.42 | LogP: 3.70

TPSA: 99.89

Patterns:

Pyridine

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:

Pyridine

Detail

Select ID 133 DB fairmol

KB_chagas_54

ID 133

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

Formula: C21H21ClIN3O2

MW: 509.78 | LogP: 4.70

TPSA: 66.15

Patterns:

Pyridine

Detail

Select ID 144 DB fairmol

OHD_TB2023_36

ID 144

COc1cc2/c(=[NH+]\[C@H](C)c3cccc[nH+]3)c(C(=O)NCCCCCC[NH3+])c[nH]c2cc1-c1c(C)noc1C

Formula: C29H39N6O3+3

MW: 519.67 | LogP: 1.54

TPSA: 135.90

Patterns:

Pyridine

Detail

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