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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 5571 Samples 0
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27 results for Pattern / motif query
Pattern / motif 27 results DB fairmol
Selected 0
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Query interpretation
Pattern registry Vnos: decalin Decalin
ID 38 DB fairmol
2D structure

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:

Decalin
Detail
ID 163 DB fairmol
2D structure

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:

Decalin
Detail
ID 382 DB fairmol
2D structure

OHD_Leishmania_329

ID 382

CC1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

Formula: C44H56O6Si

MW: 709.01 | LogP: 6.94

TPSA: 85.36

Patterns:

Decalin
Detail
ID 428 DB fairmol
2D structure

OHD_Leishmania_393

ID 428

C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Formula: C30H48N2O2

MW: 468.73 | LogP: 7.93

TPSA: 65.18

Patterns:

Decalin
Detail
ID 748 DB fairmol
2D structure

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:

Decalin
Detail
ID 1220 DB fairmol
2D structure

OHD_TC1_242

ID 1220

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)nc2ccc(OC)cc12

Formula: C43H63N2O3+

MW: 655.99 | LogP: 7.34

TPSA: 67.02

Patterns:

Decalin
Detail
ID 2194 DB fairmol
2D structure

OHD_TC1_243

ID 2194

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[nH+]c2ccc(OC)cc12

Formula: C43H64N2O4+2

MW: 673.00 | LogP: 5.73

TPSA: 88.50

Patterns:

Decalin
Detail
ID 3105 DB fairmol
2D structure

OHD_TC1_246

ID 3105

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[nH+]c2ccc(OC)cc12

Formula: C47H68N2O6+2

MW: 757.07 | LogP: 6.88

TPSA: 100.64

Patterns:

Decalin
Detail
ID 3148 DB fairmol
2D structure

OHD_TC1_244

ID 3148

C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccc(OC)cc12

Formula: C47H66N2O6

MW: 755.05 | LogP: 8.87

TPSA: 98.19

Patterns:

Decalin
Detail
ID 3721 DB fairmol
2D structure

TC94

ID 3721

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@]23C)cc1

Formula: C29H40O3

MW: 436.64 | LogP: 5.43

TPSA: 49.69

Patterns:

Decalin
Detail
ID 4200 DB fairmol
2D structure

OHD_TbNat_69

ID 4200

C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]5(O)CC[C@]43C)[C@H]12

Formula: C30H48O6

MW: 504.71 | LogP: 4.15

TPSA: 118.22

Patterns:

Decalin
Detail
ID 4202 DB fairmol
2D structure

OHD_TC1_242

ID 4202

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)[nH+]c2ccc(OC)cc12

Formula: C43H64N2O3+2

MW: 657.00 | LogP: 6.76

TPSA: 68.27

Patterns:

Decalin
Detail
ID 4212 DB fairmol
2D structure

OHD_TbNat_71

ID 4212

C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12

Formula: C30H48O6

MW: 504.71 | LogP: 4.00

TPSA: 118.22

Patterns:

Decalin
Detail
ID 4227 DB fairmol
2D structure

OHD_TbNat_97

ID 4227

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:

Decalin
Detail
ID 4229 DB fairmol
2D structure

OHD_TC1_243

ID 4229

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccc(OC)cc12

Formula: C43H63N2O4+

MW: 671.99 | LogP: 6.32

TPSA: 87.25

Patterns:

Decalin
Detail
ID 4529 DB fairmol
2D structure

OHD_TC1_242

ID 4529

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[nH+]c2ccc(OC)cc12

Formula: C43H64N2O3+2

MW: 657.00 | LogP: 6.76

TPSA: 68.27

Patterns:

Decalin
Detail
ID 4735 DB fairmol
2D structure

OHD_TbNat_97

ID 4735

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:

Decalin
Detail
ID 4782 DB fairmol
2D structure

OHD_TC1_244

ID 4782

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[nH+]c2ccc(OC)cc12

Formula: C47H68N2O6+2

MW: 757.07 | LogP: 6.88

TPSA: 100.64

Patterns:

Decalin
Detail
ID 4792 DB fairmol
2D structure

OHD_TbNat_74

ID 4792

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@H]43)[C@@H]2C1

Formula: C28H44O5

MW: 460.66 | LogP: 4.40

TPSA: 97.99

Patterns:

Decalin
Detail
ID 4802 DB fairmol
2D structure

OHD_TC1_243

ID 4802

C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccc(OC)cc12

Formula: C43H62N2O4

MW: 670.98 | LogP: 7.73

TPSA: 86.05

Patterns:

Decalin
Detail
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