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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 47 results

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47 results for Pattern / motif query

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Pattern / motif 47 results DB fairmol

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Query interpretation

Pattern registry Vnos: azepane Azepane

Select ID 87 DB fairmol

OSA_Lib_280

ID 87

C[N@H+](CCC[NH+]1CCCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C29H43N3+2

MW: 433.68 | LogP: 2.28

TPSA: 20.91

Patterns:

Azepane

Detail

Select ID 95 DB fairmol

OSA_Lib_151

ID 95

O=C1C[C@]2([NH+]3CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H](N1)[C@@H](c1ccc(Cl)cc1)C2

Formula: C24H27Cl2N2O+

MW: 430.40 | LogP: 3.96

TPSA: 33.54

Patterns:

Azepane

Detail

Select ID 289 DB fairmol

OSA_Lib_301

ID 289

CN(Cc1ccc(N)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H33N3

MW: 411.59 | LogP: 5.02

TPSA: 41.29

Patterns:

Azepane

Detail

Select ID 681 DB fairmol

Z275595534

ID 681

O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(-c2ccco2)nc2ccccc12

Formula: C26H24N4O4S

MW: 488.57 | LogP: 5.00

TPSA: 113.66

Patterns:

Azepane

Detail

Select ID 707 DB fairmol

OSA_Lib_281

ID 707

C[N@H+](CCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H41N3+2

MW: 419.66 | LogP: 1.89

TPSA: 20.91

Patterns:

Azepane

Detail

Select ID 712 DB fairmol

OSA_Lib_272

ID 712

C[NH+]1CCN(CC[N@@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C28H42N4+2

MW: 434.67 | LogP: 0.65

TPSA: 24.15

Patterns:

Azepane

Detail

Select ID 893 DB fairmol

OSA_Lib_301

ID 893

C[N@H+](Cc1ccc(N)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H34N3+

MW: 412.60 | LogP: 3.60

TPSA: 42.49

Patterns:

Azepane

Detail

Select ID 917 DB fairmol

OSA_Lib_316

ID 917

C[N@H+](Cc1ccc(C[NH3+])cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C29H37N3+2

MW: 427.64 | LogP: 2.76

TPSA: 44.11

Patterns:

Azepane

Detail

Select ID 1158 DB fairmol

OSA_Lib_315

ID 1158

C[N@@H+](Cc1ccc(C[NH+]2CCCC2)cc1)[C@@]12CNC[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C33H43N3+2

MW: 481.73 | LogP: 3.20

TPSA: 20.91

Patterns:

Azepane

Detail

Select ID 1175 DB fairmol

OSA_Lib_303

ID 1175

CN(Cc1cccnc1)[C@@]12CNC[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H31N3

MW: 397.57 | LogP: 4.83

TPSA: 28.16

Patterns:

Azepane

Detail

Select ID 3001 DB fairmol

OSA_Lib_304

ID 3001

C[N@@H+](Cc1ccccn1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H32N3+

MW: 398.57 | LogP: 3.42

TPSA: 29.36

Patterns:

Azepane

Detail

Select ID 3032 DB fairmol

OSA_Lib_303

ID 3032

C[N@H+](Cc1cccnc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C27H32N3+

MW: 398.57 | LogP: 3.42

TPSA: 29.36

Patterns:

Azepane

Detail

Select ID 3050 DB fairmol

OSA_Lib_316

ID 3050

C[N@H+](Cc1ccc(C[NH3+])cc1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H37N3+2

MW: 427.64 | LogP: 2.76

TPSA: 44.11

Patterns:

Azepane

Detail

Select ID 3060 DB fairmol

OSA_Lib_301

ID 3060

C[N@H+](Cc1ccc(N)cc1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C28H34N3+

MW: 412.60 | LogP: 3.60

TPSA: 42.49

Patterns:

Azepane

Detail

Select ID 3170 DB fairmol

OSA_Lib_67

ID 3170

Clc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)CCN[C@H]2[C@H](c2ccc(Cl)c(Cl)c2)C3)cc1Cl

Formula: C24H27Cl4N2+

MW: 485.31 | LogP: 5.74

TPSA: 16.47

Patterns:

Azepane

Detail

Select ID 3180 DB fairmol

OSA_Lib_279

ID 3180

C[NH+]1CCN(CCC[N@@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C29H44N4+2

MW: 448.70 | LogP: 1.04

TPSA: 24.15

Patterns:

Azepane

Detail

Select ID 3182 DB fairmol

OSA_Lib_278

ID 3182

C[N@H+](CCCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C29H43N3+2

MW: 433.68 | LogP: 2.28

TPSA: 20.91

Patterns:

Azepane

Detail

Select ID 3238 DB fairmol

OSA_Lib_285

ID 3238

CN(CC[NH+]1CCCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H40N3+

MW: 418.65 | LogP: 3.31

TPSA: 19.71

Patterns:

Azepane

Detail

Select ID 3241 DB fairmol

OSA_Lib_304

ID 3241

C[N@@H+](Cc1ccccn1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C27H32N3+

MW: 398.57 | LogP: 3.42

TPSA: 29.36

Patterns:

Azepane

Detail

Select ID 3614 DB fairmol

OSA_Lib_303

ID 3614

C[N@H+](Cc1cccnc1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H32N3+

MW: 398.57 | LogP: 3.42

TPSA: 29.36

Patterns:

Azepane

Detail

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