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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 14 results

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14 results for Pattern / motif query

Cards

Pattern / motif 14 results DB fairmol

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Query interpretation

Pattern registry Vnos: dioxolane Dioxolane

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:

Dioxolane

Detail

Select ID 2780 DB fairmol

OHD_TbNat_133

ID 2780

CC1(C)O[C@H]2CC(=O)C=C[C@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane

Detail

Select ID 2810 DB fairmol

OHD_Leishmania_220

ID 2810

CC(C)[NH+]1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

Formula: C26H32Cl2N5O3+

MW: 533.48 | LogP: 3.05

TPSA: 66.08

Patterns:

Dioxolane

Detail

Select ID 3224 DB fairmol

OHD_Leishmania_220

ID 3224

CC(C)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

Formula: C26H31Cl2N5O3

MW: 532.47 | LogP: 4.46

TPSA: 64.88

Patterns:

Dioxolane

Detail

Select ID 3550 DB fairmol

ulfkktlib_1033

ID 3550

CC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)C(C)(C)O[C@@H]2c2nnc3ccc(Cl)nn23)O1

Formula: C19H27ClN4O5

MW: 426.90 | LogP: 2.30

TPSA: 100.23

Patterns:

Dioxolane

Detail

Select ID 3712 DB fairmol

OHD_Leishmania_220

ID 3712

CC(C)N1CC[NH+](c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

Formula: C26H32Cl2N5O3+

MW: 533.48 | LogP: 3.17

TPSA: 66.08

Patterns:

Dioxolane

Detail

Select ID 3762 DB fairmol

OHD_TbNat_133

ID 3762

CC1(C)O[C@@H]2CC(=O)C=C[C@@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane

Detail

Select ID 4023 DB fairmol

ulfkktlib_1336

ID 4023

CC1(C)OC[C@@H]([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2c2nnc3ccc(Cl)nn23)O1

Formula: C16H21ClN4O5

MW: 384.82 | LogP: 1.48

TPSA: 100.23

Patterns:

Dioxolane

Detail

Select ID 4041 DB fairmol

OHD_TbNat_133

ID 4041

CC1(C)O[C@@H]2CC(=O)C=C[C@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane

Detail

Select ID 4154 DB fairmol

OHD_Schistosoma_102

ID 4154

CC[C@H](C)n1ncn(-c2ccc(N3CC[NH+](c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O

Formula: C35H39Cl2N8O4+

MW: 706.65 | LogP: 4.29

TPSA: 105.90

Patterns:

Dioxolane

Detail

Select ID 4206 DB fairmol

OHD_TbNat_133

ID 4206

CC1(C)O[C@H]2CC(=O)C=C[C@@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane

Detail

Select ID 4394 DB fairmol

OHD_TB2020_55

ID 4394

CNC(=O)Nc1ccc(-c2nc3c(cnn3C3CCC4(CC3)OCCO4)c(N3C[C@H]4CC[C@@H](C3)O4)[nH+]2)cc1

Formula: C27H34N7O4+

MW: 520.61 | LogP: 2.89

TPSA: 116.91

Patterns:

Dioxolane

Detail

Select ID 4887 DB fairmol

OHD_Schistosoma_102

ID 4887

CC[C@@H](C)n1ncn(-c2ccc(N3CC[NH+](c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O

Formula: C35H39Cl2N8O4+

MW: 706.65 | LogP: 4.29

TPSA: 105.90

Patterns:

Dioxolane

Detail

Select ID 5214 DB fairmol

ulfkktlib_3482

ID 5214

CC1(C)C[C@@H]([C@@H](O)[C@H]2COC(C)(C)O2)[C@@H](c2nnc3ccc(Cl)nn23)C1

Formula: C18H25ClN4O3

MW: 380.88 | LogP: 2.81

TPSA: 81.77

Patterns:

Dioxolane

Detail