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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 20 results

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20 results for Pattern / motif query

Cards

Pattern / motif 20 results DB fairmol

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Query interpretation

Pattern registry Vnos: adamantane Adamantane

Select ID 943 DB fairmol

MK181

ID 943

O=C(OCc1no[n+](O)c1-c1ccccc1)c1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1

Formula: C29H29ClN5O4+

MW: 547.04 | LogP: 5.35

TPSA: 107.15

Patterns:

Adamantane

Detail

Select ID 1258 DB fairmol

Z28905387

ID 1258

Cc1ccc([C@@]23C[C@@H]4C[C@@H](C[C@@](C(=O)N5CCN(S(=O)(=O)Cc6ccccc6)CC5)(C4)C2)C3)cc1

Formula: C29H36N2O3S

MW: 492.69 | LogP: 4.51

TPSA: 57.69

Patterns:

Adamantane

Detail

Select ID 1354 DB fairmol

MK168

ID 1354

Cc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1

Formula: C28H30N4O2S

MW: 486.64 | LogP: 5.32

TPSA: 83.03

Patterns:

Adamantane

Detail

Select ID 1785 DB fairmol

MK172

ID 1785

Cc1ccc(COc2ccc(C#N)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1

Formula: C28H30N4O

MW: 438.58 | LogP: 5.92

TPSA: 63.73

Patterns:

Adamantane

Detail

Select ID 1868 DB fairmol

Z27686040

ID 1868

O=C(/C=C\c1cnc2ccccc2n1)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2

Formula: C21H23N3O

MW: 333.44 | LogP: 3.73

TPSA: 54.88

Patterns:

Adamantane

Detail

Select ID 2079 DB fairmol

OHD_Schistosoma_116

ID 2079

O=C(O)CNCc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1

Formula: C25H33NO5

MW: 427.54 | LogP: 4.35

TPSA: 77.02

Patterns:

Adamantane

Detail

Select ID 2643 DB fairmol

MK164

ID 2643

Cc1ccc(C(=O)OCc2no[n+](O)c2-c2ccccc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1

Formula: C30H32N5O4+

MW: 526.62 | LogP: 5.01

TPSA: 107.15

Patterns:

Adamantane

Detail

Select ID 3136 DB fairmol

OHD_Schistosoma_116

ID 3136

O=C(O)C[NH2+]Cc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1

Formula: C25H34NO5+

MW: 428.55 | LogP: 3.32

TPSA: 81.60

Patterns:

Adamantane

Detail

Select ID 3147 DB fairmol

OHD_Schistosoma_115

ID 3147

O=C(O)CNC(=O)COc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1

Formula: C26H33NO7

MW: 471.55 | LogP: 3.75

TPSA: 103.32

Patterns:

Adamantane

Detail

Select ID 3232 DB fairmol

MK172A

ID 3232

Cc1ccc(COc2ccc(C(N)=S)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1

Formula: C28H32N4OS

MW: 472.66 | LogP: 5.68

TPSA: 65.96

Patterns:

Adamantane

Detail

Select ID 3595 DB fairmol

Z16345719

ID 3595

CS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1[N+](=O)O

Formula: C20H25N2O7S+

MW: 437.49 | LogP: 2.13

TPSA: 129.85

Patterns:

Adamantane

Detail

Select ID 3675 DB fairmol

Z56787421

ID 3675

COc1ccc(/C=C\C(=O)Nc2ccc([C@@]34C[C@@H]5C[C@@H](C[C@@](O)(C5)C3)C4)cc2)cc1OC

Formula: C27H31NO4

MW: 433.55 | LogP: 4.94

TPSA: 67.79

Patterns:

Adamantane

Detail

Select ID 3754 DB fairmol

MK163

ID 3754

O[n+]1onc(-c2ccccc2)c1COc1ccc(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)cc1

Formula: C28H30N5O3+

MW: 484.58 | LogP: 4.92

TPSA: 90.08

Patterns:

Adamantane

Detail

Select ID 3777 DB fairmol

OHD_Schistosoma_118

ID 3777

O=C(O)C[N@H+]1CC[C@@H](Oc2ccc([C@H]3CC[C@]4(CC3)OO[C@]3(O4)[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)cc2)CC1

Formula: C29H40NO6+

MW: 498.64 | LogP: 3.68

TPSA: 78.66

Patterns:

Adamantane

Detail

Select ID 3889 DB fairmol

MK167

ID 3889

Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1

Formula: C22H29N3O2S2

MW: 431.63 | LogP: 4.66

TPSA: 64.85

Patterns:

Adamantane

Detail

Select ID 3932 DB fairmol

TC44

ID 3932

C[N+](C)(C)[C@H]1CCC[C@@H]1O[P@@](=O)(O)OCCCCCCCCCCC=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2

Formula: C29H53NO4P+

MW: 510.72 | LogP: 7.64

TPSA: 55.76

Patterns:

Adamantane

Detail

Select ID 3942 DB fairmol

MK174

ID 3942

CS(=O)(=O)SCc1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1

Formula: C21H26ClN3O2S2

MW: 452.05 | LogP: 5.01

TPSA: 64.85

Patterns:

Adamantane

Detail

Select ID 4061 DB fairmol

MK194

ID 4061

CS(=O)(=O)SCc1ccc(Cl)c(C(=O)NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1

Formula: C20H26ClNO3S2

MW: 428.02 | LogP: 4.48

TPSA: 63.24

Patterns:

Adamantane

Detail

Select ID 5062 DB fairmol

Z55428047

ID 5062

N#C/C(c1nc2ccccc2[nH]1)=C(\O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2

Formula: C20H21N3O

MW: 319.41 | LogP: 4.57

TPSA: 72.70

Patterns:

Adamantane

Detail

Select ID 5284 DB fairmol

Z57245136

ID 5284

COc1ccc(/C=N\NC(=O)c2cc([C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)n[nH]2)cc1OC

Formula: C23H28N4O3

MW: 408.50 | LogP: 3.66

TPSA: 88.60

Patterns:

Adamantane

Detail