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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 96 results

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96 results for Pattern / motif query

Cards

Pattern / motif 96 results DB fairmol

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Query interpretation

Pattern registry Vnos: polyol Polyol

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:

Polyol

Detail

Select ID 494 DB fairmol

OHD_TbNat_130

ID 494

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Polyol

Detail

Select ID 579 DB fairmol

OHD_TbNat_104

ID 579

CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Formula: C21H24O10

MW: 436.41 | LogP: -0.56

TPSA: 166.28

Patterns:

Polyol

Detail

Select ID 590 DB fairmol

OHD_TbNat_105

ID 590

CC1(C)C=CC2=C(O1)C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Formula: C21H22O10

MW: 434.40 | LogP: -0.43

TPSA: 162.98

Patterns:

Polyol

Detail

Select ID 591 DB fairmol

OHD_Leishmania_45

ID 591

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@H](OC(=O)/C=C\c2ccccc2)[C@H]1OC(=O)/C=C\c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Polyol

Detail

Select ID 593 DB fairmol

KB_HAT_176

ID 593

C[C@@H](Oc1cc(-n2c[nH+]c3ccc(C[C@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl

Formula: C23H23ClN3O4S+

MW: 472.97 | LogP: 3.29

TPSA: 111.85

Patterns:

Polyol

Detail

Select ID 867 DB fairmol

MK131

ID 867

O=[N+](O)OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@H]1O

Formula: C16H23N6O6+

MW: 395.40 | LogP: 0.29

TPSA: 154.86

Patterns:

Polyol

Detail

Select ID 1033 DB fairmol

OHD_TbNat_130

ID 1033

C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Polyol

Detail

Select ID 1156 DB fairmol

Z1980939584

ID 1156

OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O

Formula: C24H25N5O4

MW: 447.50 | LogP: 1.68

TPSA: 125.55

Patterns:

Polyol

Detail

Select ID 1369 DB fairmol

ulfkktlib_3643

ID 1369

OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nnc2ccc(Cl)nn12

Formula: C10H13ClN4O5

MW: 304.69 | LogP: -2.11

TPSA: 144.23

Patterns:

Polyol

Detail

Select ID 1397 DB fairmol

OHD_TC1_161

ID 1397

Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Formula: C17H17ClN4O4

MW: 376.80 | LogP: 0.95

TPSA: 126.65

Patterns:

Polyol

Detail

Select ID 1443 DB fairmol

OHD_TB2022_30

ID 1443

Nc1nc2c(ncn2C[C@@H](COCP(=O)(O)O)OC[C@@H](O)CO)c(=O)[nH]1

Formula: C12H20N5O8P

MW: 393.29 | LogP: -2.41

TPSA: 206.04

Patterns:

Polyol

Detail

Select ID 1472 DB fairmol

Z57201291

ID 1472

O=C1O[C@@H]([C@H](O)CO)C(O)=C1O

Formula: C6H8O6

MW: 176.12 | LogP: -1.41

TPSA: 107.22

Patterns:

Polyol

Detail

Select ID 1540 DB fairmol

ulfkktlib_339

ID 1540

OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nnc2ccc(Cl)nn12

Formula: C10H13ClN4O5

MW: 304.69 | LogP: -2.11

TPSA: 144.23

Patterns:

Polyol

Detail

Select ID 1568 DB fairmol

Z871871932

ID 1568

N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O

Formula: C6H13NO5

MW: 179.17 | LogP: -3.25

TPSA: 116.17

Patterns:

Polyol

Detail

Select ID 1573 DB fairmol

ulfkktlib_338

ID 1573

OC[C@@H](O)[C@@H](O)[C@@H](O)c1nnc2ccc(Cl)nn12

Formula: C9H11ClN4O4

MW: 274.66 | LogP: -1.47

TPSA: 124.00

Patterns:

Polyol

Detail

Select ID 1649 DB fairmol

Z1269163651

ID 1649

OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

Formula: C8H17NO5

MW: 207.23 | LogP: -3.26

TPSA: 104.39

Patterns:

Polyol

Detail

Select ID 1740 DB fairmol

OHD_Leishmania_374

ID 1740

O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12

Formula: C11H13N3O5

MW: 267.24 | LogP: -1.59

TPSA: 131.46

Patterns:

Polyol

Detail

Select ID 1798 DB fairmol

KB_chagas_124

ID 1798

OC[C@H]1O[C@@H](c2n[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O

Formula: C10H12N4O5

MW: 268.23 | LogP: -1.79

TPSA: 144.61

Patterns:

Polyol

Detail

Select ID 1813 DB fairmol

OHD_TB2022_29

ID 1813

O=P(O)(O)COC[C@H](Cn1cnc2c(O)ncnc21)OC[C@H](O)CO

Formula: C12H19N4O8P

MW: 378.28 | LogP: -1.58

TPSA: 180.28

Patterns:

Polyol

Detail

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