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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 131 results

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131 results for Pattern / motif query

Cards

Pattern / motif 131 results DB fairmol

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Query interpretation

Pattern registry Vnos: benzimidazole Benzimidazole

Select ID 6 DB fairmol

CKP-29

ID 6

Nc1cccc2c1[nH+]cn2Cc1ccc2ccccc2c1

Formula: C18H16N3+

MW: 274.35 | LogP: 3.24

TPSA: 45.09

Patterns:

Benzimidazole

Detail

Select ID 62 DB fairmol

OHD_TB2021_31

ID 62

NC(=[NH2+])Nc1ccc2[nH]c(-c3ccccc3Oc3ccccc3)nc2c1

Formula: C20H18N5O+

MW: 344.40 | LogP: 2.51

TPSA: 101.55

Patterns:

Benzimidazole

Detail

Select ID 119 DB fairmol

Z220539038

ID 119

O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2[nH]c3ccccc3[nH+]2)CC1

Formula: C25H24N3O+

MW: 382.49 | LogP: 4.67

TPSA: 50.24

Patterns:

Benzimidazole

Detail

Select ID 148 DB fairmol

Z19650505

ID 148

O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCO2

Formula: C16H13N3O3S

MW: 327.37 | LogP: 3.02

TPSA: 76.24

Patterns:

Benzimidazole

Detail

Select ID 256 DB fairmol

Z55694322

ID 256

COc1ccc(NS(=O)(=O)c2ccc3nc(COc4cccc5ccccc45)[nH]c3c2)cc1

Formula: C25H21N3O4S

MW: 459.53 | LogP: 5.10

TPSA: 93.31

Patterns:

Benzimidazole

Detail

Select ID 295 DB fairmol

Z56964630

ID 295

Clc1cccc(N/N=C(/Cc2[nH]c3ccccc3[nH+]2)c2ccccc2)c1

Formula: C21H18ClN4+

MW: 361.86 | LogP: 4.69

TPSA: 54.32

Patterns:

Benzimidazole

Detail

Select ID 309 DB fairmol

Z29582968

ID 309

O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1

Formula: C28H26N4O4

MW: 482.54 | LogP: 3.79

TPSA: 96.55

Patterns:

Benzimidazole

Detail

Select ID 325 DB fairmol

Z1820095916

ID 325

Cc1ccc(C)c(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)[nH+]c3ccccc32)c1

Formula: C27H31N4OS+

MW: 459.64 | LogP: 4.71

TPSA: 51.41

Patterns:

Benzimidazole

Detail

Select ID 342 DB fairmol

Z16078173

ID 342

COc1ccc2[nH]c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2c1

Formula: C18H17N3O3S

MW: 355.42 | LogP: 3.50

TPSA: 84.08

Patterns:

Benzimidazole

Detail

Select ID 356 DB fairmol

KB_Leish_188

ID 356

CN(Cc1nc2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2[nH]1)[C@H]1CCCc2cccnc21

Formula: C30H35N6O+

MW: 495.65 | LogP: 3.01

TPSA: 69.56

Patterns:

Benzimidazole

Detail

Select ID 391 DB fairmol

Z28626011

ID 391

CC(C)CCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O

Formula: C27H32N6O3S

MW: 520.66 | LogP: 4.00

TPSA: 129.87

Patterns:

Benzimidazole

Detail

Select ID 442 DB fairmol

Z241910386

ID 442

O=c1[nH]c2ccccc2n1[C@H]1CC[N@@H+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Formula: C28H30F2N3O+

MW: 462.56 | LogP: 4.44

TPSA: 42.23

Patterns:

Benzimidazole

Detail

Select ID 554 DB fairmol

KB_Leish_39

ID 554

CC[N@@H+](Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1)[C@H]1CCCc2cccnc21

Formula: C28H33N8O+

MW: 497.63 | LogP: 2.19

TPSA: 95.34

Patterns:

Benzimidazole

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:

Benzimidazole

Detail

Select ID 669 DB fairmol

Z56908735

ID 669

Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(Cl)c1

Formula: C23H18ClN5S

MW: 431.95 | LogP: 5.94

TPSA: 72.52

Patterns:

Benzimidazole

Detail

Select ID 727 DB fairmol

Z53787229

ID 727

Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1

Formula: C18H15N3OS

MW: 321.41 | LogP: 4.33

TPSA: 61.54

Patterns:

Benzimidazole

Detail

Select ID 730 DB fairmol

Z46063496

ID 730

N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1

Formula: C27H17N5O

MW: 427.47 | LogP: 6.23

TPSA: 83.43

Patterns:

Benzimidazole

Detail

Select ID 738 DB fairmol

KB_Leish_38

ID 738

C[N@@H+](Cc1nc2ccc(C(=O)NCC3CCCCC3)cc2[nH]1)[C@@H]1CCCc2cccnc21

Formula: C26H34N5O+

MW: 432.59 | LogP: 3.36

TPSA: 75.11

Patterns:

Benzimidazole

Detail

Select ID 759 DB fairmol

Z215393742

ID 759

c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1

Formula: C18H12N4OS

MW: 332.39 | LogP: 4.54

TPSA: 67.60

Patterns:

Benzimidazole

Detail

Select ID 771 DB fairmol

KB_Leish_188

ID 771

CN(Cc1nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2[nH]1)[C@@H]1CCCc2cccnc21

Formula: C30H34N6O

MW: 494.64 | LogP: 4.43

TPSA: 68.36

Patterns:

Benzimidazole

Detail

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