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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 15 results

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15 results for Pattern / motif query

Cards

Pattern / motif 15 results DB fairmol

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Query interpretation

Pattern registry Vnos: sulfonic_acid Sulfonic acid

Select ID 117 DB fairmol

TC71

ID 117

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C#Cc1ccccc1

Formula: C28H34O5S

MW: 482.64 | LogP: 5.37

TPSA: 80.67

Patterns:

Sulfonic acid

Detail

Select ID 178 DB fairmol

TC72

ID 178

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C#CCc1ccccc1

Formula: C29H36O5S

MW: 496.67 | LogP: 5.57

TPSA: 80.67

Patterns:

Sulfonic acid

Detail

Select ID 531 DB fairmol

OHD_TbNat_43

ID 531

O=S(=O)(O)Oc1cc(Br)cc(Br)c1Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1I

Formula: C18H7Br6IO6S

MW: 957.64 | LogP: 9.63

TPSA: 82.06

Patterns:

Sulfonic acid

Detail

Select ID 592 DB fairmol

OHD_TbNat_42

ID 592

O=S(=O)(O)Oc1cc(Br)cc(Br)c1Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br

Formula: C18H7Br7O6S

MW: 910.64 | LogP: 9.79

TPSA: 82.06

Patterns:

Sulfonic acid

Detail

Select ID 1673 DB fairmol

NMT-TY0163

ID 1673

Nc1nc2n(c(=O)c1NS(=O)(=O)O)CCS2

Formula: C6H8N4O4S2

MW: 264.29 | LogP: -0.85

TPSA: 127.31

Patterns:

Sulfonic acid

Detail

Select ID 1676 DB fairmol

NMT-TY0140

ID 1676

CSc1nc(N)c(NS(=O)(=O)O)c(=O)n1C

Formula: C6H10N4O4S2

MW: 266.30 | LogP: -0.70

TPSA: 127.31

Patterns:

Sulfonic acid

Detail

Select ID 1751 DB fairmol

NMT-TY0164

ID 1751

Nc1nc2n(c(=O)c1NS(=O)(=O)O)CCCS2

Formula: C7H10N4O4S2

MW: 278.31 | LogP: -0.46

TPSA: 127.31

Patterns:

Sulfonic acid

Detail

Select ID 2008 DB fairmol

NMT-TY0165

ID 2008

C[C@@H]1CSc2nc(N)c(NS(=O)(=O)O)c(=O)n2C1

Formula: C8H12N4O4S2

MW: 292.34 | LogP: -0.22

TPSA: 127.31

Patterns:

Sulfonic acid

Detail

Select ID 3513 DB fairmol

ulfkktlib_2271

ID 3513

O=S(=O)(O)c1ccc2cc(O)ccc2c1

Formula: C10H8O4S

MW: 224.24 | LogP: 1.79

TPSA: 74.60

Patterns:

Sulfonic acid

Detail

Select ID 4020 DB fairmol

TC35

ID 4020

C#C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C

Formula: C22H32O5S

MW: 408.56 | LogP: 3.75

TPSA: 83.83

Patterns:

Sulfonic acid

Detail

Select ID 4241 DB fairmol

TC72

ID 4241

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#CCc1ccccc1

Formula: C29H36O5S

MW: 496.67 | LogP: 5.57

TPSA: 80.67

Patterns:

Sulfonic acid

Detail

Select ID 4325 DB fairmol

TC71

ID 4325

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#Cc1ccccc1

Formula: C28H34O5S

MW: 482.64 | LogP: 5.37

TPSA: 80.67

Patterns:

Sulfonic acid

Detail

Select ID 4482 DB fairmol

TC55

ID 4482

COc1ccc(C#C[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](OS(=O)(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1

Formula: C28H36O5S

MW: 484.66 | LogP: 5.81

TPSA: 72.83

Patterns:

Sulfonic acid

Detail

Select ID 4788 DB fairmol

TC71

ID 4788

C[C@]12CC[C@H]3[C@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#Cc1ccccc1

Formula: C28H34O5S

MW: 482.64 | LogP: 5.37

TPSA: 80.67

Patterns:

Sulfonic acid

Detail

Select ID 5435 DB fairmol

NMT-TY0165

ID 5435

C[C@H]1CSc2nc(N)c(NS(=O)(=O)O)c(=O)n2C1

Formula: C8H12N4O4S2

MW: 292.34 | LogP: -0.22

TPSA: 127.31

Patterns:

Sulfonic acid

Detail