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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 126 results

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126 results for Pattern / motif query

Cards

Pattern / motif 126 results DB fairmol

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Query interpretation

Pattern registry Vnos: thf Tetrahydrofuran

Select ID 128 DB fairmol

Z151832316

ID 128

Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12

Formula: C20H19N5O2S3

MW: 457.61 | LogP: 4.80

TPSA: 93.05

Patterns:

Tetrahydrofuran

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:

Tetrahydrofuran

Detail

Select ID 545 DB fairmol

OHD_TB2020_3

ID 545

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3C[C@H]([NH2+][C@H]4CCOC4)CC[C@H]3c3nc(-c4cc5ccccc5nc4OC)c[nH]3)c2c1

Formula: C33H35F3N7O4+

MW: 650.68 | LogP: 4.10

TPSA: 124.00

Patterns:

Tetrahydrofuran

Detail

Select ID 564 DB fairmol

OHD_TB2020_2

ID 564

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H]([NH2+][C@H]4CCOC4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)c[nH]3)c2c1

Formula: C33H35F3N7O4+

MW: 650.68 | LogP: 4.10

TPSA: 124.00

Patterns:

Tetrahydrofuran

Detail

Select ID 581 DB fairmol

OHD_TB2020_1

ID 581

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H]([NH2+]C[C@H]4CCOC4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1

Formula: C34H37F3N7O4+

MW: 664.71 | LogP: 4.34

TPSA: 124.00

Patterns:

Tetrahydrofuran

Detail

Select ID 601 DB fairmol

OHD_TB2020_4

ID 601

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[N@@H+](C[C@H]4CCOC4)CC[C@@H]3c3nc(-c4cc5ccccc5nc4OC)c[nH]3)c2c1

Formula: C34H37F3N7O4+

MW: 664.71 | LogP: 3.91

TPSA: 111.83

Patterns:

Tetrahydrofuran

Detail

Select ID 745 DB fairmol

Z151832316

ID 745

Oc1nc(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12

Formula: C20H19N5O2S3

MW: 457.61 | LogP: 4.80

TPSA: 93.05

Patterns:

Tetrahydrofuran

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:

Tetrahydrofuran

Detail

Select ID 869 DB fairmol

OHD_TB2020_5

ID 869

COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@@H]3CCOC3)CCN2C(=O)n2c(C(F)(F)F)nc3ccccc32)[nH]1

Formula: C31H30F3N7O3

MW: 605.62 | LogP: 5.37

TPSA: 101.40

Patterns:

Tetrahydrofuran

Detail

Select ID 934 DB fairmol

OHD_TB2020_1

ID 934

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H]([NH2+]C[C@@H]4CCOC4)C[C@H]3c3[nH]c(-c4cc5ccccc5nc4OC)c[nH+]3)c2c1

Formula: C34H38F3N7O4+2

MW: 665.72 | LogP: 3.76

TPSA: 125.25

Patterns:

Tetrahydrofuran

Detail

Select ID 1017 DB fairmol

OHD_TB2020_4

ID 1017

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[N@H+](C[C@@H]4CCOC4)CC[C@@H]3c3[nH]c(-c4cc5ccccc5nc4OC)c[nH+]3)c2c1

Formula: C34H38F3N7O4+2

MW: 665.72 | LogP: 3.32

TPSA: 113.08

Patterns:

Tetrahydrofuran

Detail

Select ID 1025 DB fairmol

OHD_TbNat_132

ID 1025

CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](OC(C)=O)[C@@H]1O

Formula: C39H50O18

MW: 806.81 | LogP: -0.10

TPSA: 244.80

Patterns:

Tetrahydrofuran

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:

Tetrahydrofuran

Detail

Select ID 1143 DB fairmol

OHD_TB2020_4

ID 1143

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[N@@H+](C[C@@H]4CCOC4)CC[C@H]3c3nc(-c4cc5ccccc5nc4OC)c[nH]3)c2c1

Formula: C34H37F3N7O4+

MW: 664.71 | LogP: 3.91

TPSA: 111.83

Patterns:

Tetrahydrofuran

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:

Tetrahydrofuran

Detail

Select ID 1172 DB fairmol

OHD_TB2020_5

ID 1172

COc1nc2ccccc2cc1-c1c[nH+]c([C@@H]2CN(C[C@@H]3CCOC3)CCN2C(=O)n2c(C(F)(F)F)nc3ccccc32)[nH]1

Formula: C31H31F3N7O3+

MW: 606.63 | LogP: 4.78

TPSA: 102.65

Patterns:

Tetrahydrofuran

Detail

Select ID 1202 DB fairmol

OHD_TB2020_2

ID 1202

COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H]([NH2+][C@H]4CCOC4)C[C@H]3c3[nH]c(-c4cc5ccccc5nc4OC)c[nH+]3)c2c1

Formula: C33H36F3N7O4+2

MW: 651.69 | LogP: 3.51

TPSA: 125.25

Patterns:

Tetrahydrofuran

Detail

Select ID 1242 DB fairmol

Z56838445

ID 1242

COc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1C[C@@H]1CCCO1

Formula: C23H23N3O4S

MW: 437.52 | LogP: 3.97

TPSA: 74.08

Patterns:

Tetrahydrofuran

Detail

Select ID 1335 DB fairmol

OHD_TB2020_55

ID 1335

CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1

Formula: C27H33N7O4

MW: 519.61 | LogP: 3.47

TPSA: 115.66

Patterns:

Tetrahydrofuran

Detail

Select ID 1361 DB fairmol

OHD_TB2021_4

ID 1361

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

Formula: C17H16ClFN4O3

MW: 378.79 | LogP: 1.92

TPSA: 106.42

Patterns:

Tetrahydrofuran

Detail

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