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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 1460 results

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1460 results for Pattern / motif query

Cards

Pattern / motif 1460 results DB fairmol

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Query interpretation

Pattern registry Vnos: aryl_ether Aryl ether

Select ID 9 DB fairmol

Z24314037

ID 9

Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1

Formula: C21H20N4O5S

MW: 440.48 | LogP: 2.46

TPSA: 96.73

Patterns:

Aryl ether

Detail

Select ID 26 DB fairmol

Z19160931

ID 26

COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@@H](C)C(N)=O)nc3c2)cc1

Formula: C17H17N3O5S2

MW: 407.47 | LogP: 2.60

TPSA: 124.52

Patterns:

Aryl ether

Detail

Select ID 35 DB fairmol

TC165

ID 35

COc1ccc(C#CC(=O)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C)c1

Formula: C30H38O3

MW: 446.63 | LogP: 5.86

TPSA: 46.53

Patterns:

Aryl ether

Detail

Select ID 38 DB fairmol

TC94

ID 38

COc1ccc(C#C[C@H](O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1

Formula: C29H40O3

MW: 436.64 | LogP: 5.43

TPSA: 49.69

Patterns:

Aryl ether

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:

Aryl ether

Detail

Select ID 41 DB fairmol

Z55505580

ID 41

Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccc(Cl)cc3)c2)c1

Formula: C19H15ClN2O4

MW: 370.79 | LogP: 3.50

TPSA: 81.42

Patterns:

Aryl ether

Detail

Select ID 44 DB fairmol

TC358

ID 44

[NH3+]Cc1nnc(Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)o1

Formula: C24H24N3O3+

MW: 402.47 | LogP: 3.56

TPSA: 85.02

Patterns:

Aryl ether

Detail

Select ID 50 DB fairmol

Z24181579

ID 50

C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1

Formula: C23H22N4O5S

MW: 466.52 | LogP: 3.11

TPSA: 96.73

Patterns:

Aryl ether

Detail

Select ID 55 DB fairmol

Z49728376

ID 55

COc1cc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)ccc1O

Formula: C17H16N2O5

MW: 328.32 | LogP: 1.69

TPSA: 89.38

Patterns:

Aryl ether

Detail

Select ID 58 DB fairmol

MK214

ID 58

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1cn(CCc3cc(O)cc(O)c3)nn1)O2

Formula: C23H27N3O4

MW: 409.49 | LogP: 3.80

TPSA: 100.63

Patterns:

Aryl ether

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:

Aryl ether

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:

Aryl ether

Detail

Select ID 62 DB fairmol

OHD_TB2021_31

ID 62

NC(=[NH2+])Nc1ccc2[nH]c(-c3ccccc3Oc3ccccc3)nc2c1

Formula: C20H18N5O+

MW: 344.40 | LogP: 2.51

TPSA: 101.55

Patterns:

Aryl ether

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:

Aryl ether

Detail

Select ID 72 DB fairmol

MK190

ID 72

O=C(NCC1(COc2ccc(-c3cc(=S)ss3)cc2)CCCCC1)c1cc(CO)ccc1Cl

Formula: C25H26ClNO3S3

MW: 520.14 | LogP: 7.11

TPSA: 58.56

Patterns:

Aryl ether

Detail

Select ID 73 DB fairmol

MK155

ID 73

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1nnc(CCc3ccc(O)c(O)c3)o1)O2

Formula: C23H26N2O5

MW: 410.47 | LogP: 4.14

TPSA: 108.84

Patterns:

Aryl ether

Detail

Select ID 76 DB fairmol

KB_Leish_46

ID 76

O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl

Formula: C24H26Cl2N2O4

MW: 477.39 | LogP: 5.03

TPSA: 71.03

Patterns:

Aryl ether

Detail

Select ID 78 DB fairmol

TC490

ID 78

Cc1cc(C)c2c(c1C)O[C@@](C)(c1cn(CCc3cc(O)cc(O)c3)nn1)CN2

Formula: C22H26N4O3

MW: 394.48 | LogP: 3.58

TPSA: 92.43

Patterns:

Aryl ether

Detail

Select ID 100 DB fairmol

Z19456272

ID 100

O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1

Formula: C20H19N3O6S2

MW: 461.52 | LogP: 2.78

TPSA: 103.99

Patterns:

Aryl ether

Detail

Select ID 104 DB fairmol

KB_Leish_1

ID 104

COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1

Formula: C24H28Cl2N2O3

MW: 463.41 | LogP: 5.31

TPSA: 61.80

Patterns:

Aryl ether

Detail

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