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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 450 results

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450 results for Pattern / motif query

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Pattern / motif 450 results DB fairmol

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Query interpretation

Pattern registry Vnos: michael_pains Michael acceptor (extended)

Select ID 8 DB fairmol

Z46109754

ID 8

Cc1cccc(/C=C\C(=O)c2ccc(NC3=[NH+]CCCS3)cc2)c1

Formula: C20H21N2OS+

MW: 337.47 | LogP: 2.88

TPSA: 43.07

Patterns:

Michael acceptor (extended)

Detail

Select ID 32 DB fairmol

KB_chagas_102

ID 32

Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C\c1sc2ccccc2c1Cl

Formula: C22H24ClN3O3S2

MW: 478.04 | LogP: 4.40

TPSA: 72.27

Patterns:

Michael acceptor (extended)

Detail

Select ID 127 DB fairmol

OHD_TB2019_4

ID 127

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+]1CCN(C2CCCC2)CC1

Formula: C27H31BrN5O2+

MW: 537.48 | LogP: 3.10

TPSA: 70.40

Patterns:

Michael acceptor (extended)

Detail

Select ID 136 DB fairmol

Z55547277

ID 136

COc1cccc(CN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)c1

Formula: C21H18ClN3O2S

MW: 411.91 | LogP: 4.18

TPSA: 68.45

Patterns:

Michael acceptor (extended)

Detail

Select ID 161 DB fairmol

Z44349777

ID 161

COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC

Formula: C18H17N3O5S

MW: 387.42 | LogP: 1.90

TPSA: 131.51

Patterns:

Michael acceptor (extended)

Detail

Select ID 163 DB fairmol

OHD_TbNat_97

ID 163

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Formula: C39H54O6

MW: 618.85 | LogP: 8.03

TPSA: 104.06

Patterns:

Michael acceptor (extended)

Detail

Select ID 176 DB fairmol

OSA_Lib_200

ID 176

C[NH+](C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)/C=C/c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C31H34NO2+

MW: 452.62 | LogP: 4.88

TPSA: 30.74

Patterns:

Michael acceptor (extended)

Detail

Select ID 180 DB fairmol

OSA_Lib_101

ID 180

O=C(/C=C/c1ccccc1)O[C@H]1C[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C33H36NO2+

MW: 478.66 | LogP: 5.41

TPSA: 30.74

Patterns:

Michael acceptor (extended)

Detail

Select ID 189 DB fairmol

Z46589685

ID 189

O=C(/C=C\c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1

Formula: C21H23NO5S

MW: 401.48 | LogP: 3.56

TPSA: 94.91

Patterns:

Michael acceptor (extended)

Detail

Select ID 192 DB fairmol

OHD_TC1_206

ID 192

O=C1C(=O)c2ccccc2C(O)=C1[C@@H](Sc1ccc(Cl)cc1)c1cn(-c2cc(Cl)cc(Cl)c2)nn1

Formula: C25H14Cl3N3O3S

MW: 542.83 | LogP: 6.80

TPSA: 85.08

Patterns:

Michael acceptor (extended)

Detail

Select ID 208 DB fairmol

ulfkktlib_903

ID 208

O=C(CNC(=O)c1ccccc1)N/C=C1N=C(/C(=C/c2ccccc2)NC(=O)c2ccccc2)OC/1=O

Formula: C28H22N4O5

MW: 494.51 | LogP: 2.80

TPSA: 125.96

Patterns:

Michael acceptor (extended)

Detail

Select ID 212 DB fairmol

Z57116466

ID 212

Cc1ccc2[nH]c(=O)c(C(=O)/C=C\c3ccccc3Cl)c(-c3ccccc3)c2c1

Formula: C25H18ClNO2

MW: 399.88 | LogP: 6.05

TPSA: 49.93

Patterns:

Michael acceptor (extended)

Detail

Select ID 254 DB fairmol

OHD_Leishmania_313

ID 254

O=C(/C=C(/CCCO)NCC/N=C(/C=C(/O)c1ccc2c(c1)Cc1ccccc1-2)CCCO)c1ccc2c(c1)Cc1ccccc1-2

Formula: C40H40N2O4

MW: 612.77 | LogP: 7.07

TPSA: 102.15

Patterns:

Michael acceptor (extended)

Detail

Select ID 277 DB fairmol

OHD_Leishmania_205

ID 277

COc1cc(OC)c(C(=O)/C=C/c2cccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c2)c(OC)c1

Formula: C30H27NO6S

MW: 529.61 | LogP: 6.08

TPSA: 90.93

Patterns:

Michael acceptor (extended)

Detail

Select ID 279 DB fairmol

OSA_Lib_199

ID 279

O=C(/C=C/c1ccccc1)O[C@@H]1C[C@]2([NH+]3CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C34H38NO2+

MW: 492.68 | LogP: 5.80

TPSA: 30.74

Patterns:

Michael acceptor (extended)

Detail

Select ID 284 DB fairmol

MK3

ID 284

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCC[NH2+]CCNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C27H36N3O6+

MW: 498.60 | LogP: 1.32

TPSA: 144.73

Patterns:

Michael acceptor (extended)

Detail

Select ID 305 DB fairmol

Z46041679

ID 305

COc1cc(/C=C2/CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O

Formula: C22H22O5

MW: 366.41 | LogP: 4.34

TPSA: 75.99

Patterns:

Michael acceptor (extended)

Detail

Select ID 341 DB fairmol

OHD_TB2019_1

ID 341

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OC[C@@H](O)CO

Formula: C19H16BrN3O4

MW: 430.26 | LogP: 2.31

TPSA: 103.18

Patterns:

Michael acceptor (extended)

Detail

Select ID 349 DB fairmol

OHD_Leishmania_372

ID 349

O=C1N=C(Nc2cnc3ccccc3c2)S/C1=C\c1cccc2c1C[NH+]=C2

Formula: C21H15N4OS+

MW: 371.45 | LogP: 2.33

TPSA: 68.32

Patterns:

Michael acceptor (extended)

Detail

Select ID 365 DB fairmol

MK16

ID 365

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C23H27NO5

MW: 397.47 | LogP: 3.64

TPSA: 99.02

Patterns:

Michael acceptor (extended)

Detail

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