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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 56 results

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56 results for Pattern / motif query

Cards

Pattern / motif 56 results DB fairmol

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Query interpretation

Pattern registry Vnos: thp Tetrahydropyran

Select ID 92 DB fairmol

OHD_Leishmania_88

ID 92

O=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ccc3c(C4CCOCC4)[nH]nc3c2)CC1

Formula: C25H28F2N4O2

MW: 454.52 | LogP: 4.38

TPSA: 70.25

Patterns:

Tetrahydropyran

Detail

Select ID 113 DB fairmol

KB_chagas_72

ID 113

O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1

Formula: C24H26F2N4O2S

MW: 472.56 | LogP: 5.15

TPSA: 80.16

Patterns:

Tetrahydropyran

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:

Tetrahydropyran

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:

Tetrahydropyran

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:

Tetrahydropyran

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:

Tetrahydropyran

Detail

Select ID 644 DB fairmol

OHD_Babesia_21

ID 644

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H](O[C@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1)C[C@@](O)(C(=O)CO)C3

Formula: C27H30NO11+

MW: 544.53 | LogP: -0.72

TPSA: 207.69

Patterns:

Tetrahydropyran

Detail

Select ID 646 DB fairmol

OHD_Babesia_19

ID 646

CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O

Formula: C26H28NO9+

MW: 498.51 | LogP: 0.30

TPSA: 178.23

Patterns:

Tetrahydropyran

Detail

Select ID 650 DB fairmol

OHD_TbNat_136

ID 650

CC(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O

Formula: C43H36O17

MW: 824.74 | LogP: 4.84

TPSA: 255.02

Patterns:

Tetrahydropyran

Detail

Select ID 660 DB fairmol

OHD_Babesia_20

ID 660

COc1cccc2c1C(=O)c1c(OC)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1

Formula: C28H32NO10+

MW: 542.56 | LogP: 0.62

TPSA: 176.46

Patterns:

Tetrahydropyran

Detail

Select ID 748 DB fairmol

TC134

ID 748

C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@H](OC(=S)n4cc[nH+]c4)C(C)(C)[C@@H]3CC[C@@]2(C)O1

Formula: C24H37N2O2S+

MW: 417.64 | LogP: 5.19

TPSA: 37.53

Patterns:

Tetrahydropyran

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:

Tetrahydropyran

Detail

Select ID 1026 DB fairmol

OHD_Babesia_16

ID 1026

CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O

Formula: C26H28NO9+

MW: 498.51 | LogP: 0.30

TPSA: 178.23

Patterns:

Tetrahydropyran

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:

Tetrahydropyran

Detail

Select ID 1034 DB fairmol

Z1557399790

ID 1034

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

Formula: C27H29NO11

MW: 543.53 | LogP: 0.00

TPSA: 206.07

Patterns:

Tetrahydropyran

Detail

Select ID 1041 DB fairmol

OHD_TbNat_136

ID 1041

CC(=O)O[C@@H]1[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O

Formula: C43H36O17

MW: 824.74 | LogP: 4.84

TPSA: 255.02

Patterns:

Tetrahydropyran

Detail

Select ID 1325 DB fairmol

Z1982689601

ID 1325

O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1

Formula: C25H21F3N4O3S

MW: 514.53 | LogP: 5.36

TPSA: 90.14

Patterns:

Tetrahydropyran

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:

Tetrahydropyran

Detail

Select ID 1792 DB fairmol

OHD_TB2020_33

ID 1792

O=c1n(Cc2nc3ccc(F)nc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC1CCOCC1

Formula: C23H22Cl2FN5O2

MW: 490.37 | LogP: 4.43

TPSA: 77.73

Patterns:

Tetrahydropyran

Detail

Select ID 2184 DB fairmol

Z728800604

ID 2184

CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C)O)N(C)C1

Formula: C18H34N2O6S

MW: 406.55 | LogP: -0.86

TPSA: 122.49

Patterns:

Tetrahydropyran

Detail

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