Compounds

Library browser

Jasen preklop med dedupliciranimi compounds in posameznimi samples.

Open analysis

Compounds 5571 Samples 0

Search Workspace

Chemical search

Build a query, refine the result set, and sketch a structure without leaving the page.

Regex Pattern / motif 629 results

Clear

Query

Treat text query as regular expression

Mode

Sort

Per page

Similarity threshold

Threshold 0.50

Properties

MW min

MW max

LogP min

LogP max

TPSA min

TPSA max

Property fields regex

Reset all

Results

629 results for Pattern / motif query

Cards

Pattern / motif 629 results DB fairmol

Selected 0 Select all on page Select all results

Global compound selection stays available across the browser. Save selected compounds into analysis sets A / B / C, then use union, intersection or negation in the Analysis selection workbench.

Query interpretation

Pattern registry Vnos: alcohol Alcohol

Select ID 35 DB fairmol

TC165

ID 35

COc1ccc(C#CC(=O)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C)c1

Formula: C30H38O3

MW: 446.63 | LogP: 5.86

TPSA: 46.53

Patterns:

Alcohol

Detail

Select ID 38 DB fairmol

TC94

ID 38

COc1ccc(C#C[C@H](O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1

Formula: C29H40O3

MW: 436.64 | LogP: 5.43

TPSA: 49.69

Patterns:

Alcohol

Detail

Select ID 49 DB fairmol

TC164

ID 49

Cc1cc(C)c(C#CC(=O)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1C

Formula: C31H40O2

MW: 444.66 | LogP: 6.47

TPSA: 37.30

Patterns:

Alcohol

Detail

Select ID 59 DB fairmol

KB_Leish_189

ID 59

COc1ccc2ncc(F)c(CC[N@H+]3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1

Formula: C24H28FN4O3S+

MW: 471.58 | LogP: 1.32

TPSA: 88.78

Patterns:

Alcohol

Detail

Select ID 72 DB fairmol

MK190

ID 72

O=C(NCC1(COc2ccc(-c3cc(=S)ss3)cc2)CCCCC1)c1cc(CO)ccc1Cl

Formula: C25H26ClNO3S3

MW: 520.14 | LogP: 7.11

TPSA: 58.56

Patterns:

Alcohol

Detail

Select ID 76 DB fairmol

KB_Leish_46

ID 76

O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl

Formula: C24H26Cl2N2O4

MW: 477.39 | LogP: 5.03

TPSA: 71.03

Patterns:

Alcohol

Detail

Select ID 82 DB fairmol

KB_HAT_114

ID 82

CC(C)c1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)[nH+]2)n[nH]1

Formula: C23H31N6O+

MW: 407.54 | LogP: 3.79

TPSA: 100.00

Patterns:

Alcohol

Detail

Select ID 83 DB fairmol

KB_HAT_125

ID 83

Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1

Formula: C21H25N5OS

MW: 395.53 | LogP: 4.29

TPSA: 82.96

Patterns:

Alcohol

Detail

Select ID 99 DB fairmol

OSA_Lib_376

ID 99

C[NH+](C)[C@]12CC[N@@H+](CCO)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C24H34N2O+2

MW: 366.55 | LogP: 0.88

TPSA: 29.11

Patterns:

Alcohol

Detail

Select ID 104 DB fairmol

KB_Leish_1

ID 104

COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1

Formula: C24H28Cl2N2O3

MW: 463.41 | LogP: 5.31

TPSA: 61.80

Patterns:

Alcohol

Detail

Select ID 105 DB fairmol

OSA_Lib_43

ID 105

O=C(C[N@H+]1CC[C@H](O)CC1)O[C@H]1C[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C31H42N2O3+2

MW: 490.69 | LogP: 1.74

TPSA: 55.41

Patterns:

Alcohol

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:

Alcohol

Detail

Select ID 118 DB fairmol

Z1546610486

ID 118

Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1

Formula: C22H27ClN7O2S+

MW: 489.03 | LogP: 1.90

TPSA: 107.71

Patterns:

Alcohol

Detail

Select ID 149 DB fairmol

OHD_TB2020_45

ID 149

COc1ccc(C[N@H+]2Cc3c(C(=O)NCc4cccc5ccccc45)nn(CCO)c3C2)c2ccccc12

Formula: C31H31N4O3+

MW: 507.61 | LogP: 3.22

TPSA: 80.82

Patterns:

Alcohol

Detail

Select ID 157 DB fairmol

KB_HAT_8

ID 157

O=c1ccc2ccc(F)c3c2n1C[C@H]3C[N@H+]1CC[N@@H+](C[C@H](O)c2cc3c(cn2)OCS3)CC1

Formula: C24H27FN4O3S+2

MW: 470.57 | LogP: -0.41

TPSA: 73.23

Patterns:

Alcohol

Detail

Select ID 163 DB fairmol

OHD_TbNat_97

ID 163

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Formula: C39H54O6

MW: 618.85 | LogP: 8.03

TPSA: 104.06

Patterns:

Alcohol

Detail

Select ID 182 DB fairmol

KB_HAT_151

ID 182

COc1cc(F)c2ncc(F)c(CC[N@@H+]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1

Formula: C24H28F2N4O3S+2

MW: 490.58 | LogP: 0.68

TPSA: 85.52

Patterns:

Alcohol

Detail

Select ID 193 DB fairmol

KB_chagas_52

ID 193

COc1ccc2nccc([C@H](O)C[N@@H+]3CC[C@H](NC(=O)c4ccc(Br)cc4)[C@@H](O)C3)c2n1

Formula: C23H26BrN4O4+

MW: 502.39 | LogP: 0.88

TPSA: 109.01

Patterns:

Alcohol

Detail

Select ID 198 DB fairmol

KB_HAT_38

ID 198

N#Cc1ccc(C(=O)Nc2cccc(-c3cccc(CN4CCC(O)CC4)c3)c2)cc1

Formula: C26H25N3O2

MW: 411.51 | LogP: 4.43

TPSA: 76.36

Patterns:

Alcohol

Detail

Select ID 203 DB fairmol

TC86

ID 203

Cn1cc(C(C)(C)[C@H](O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c2ccccc21

Formula: C35H33N3O

MW: 511.67 | LogP: 7.23

TPSA: 42.98

Patterns:

Alcohol

Detail

Page 1 / 32