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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 5571 Samples 0
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11 results for Pattern / motif query
Pattern / motif 11 results DB fairmol
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Query interpretation
Pattern registry Vnos: iodine Iodine
ID 133 DB fairmol
2D structure

KB_chagas_54

ID 133

O=c1cc(NCCCN[C@@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H21ClIN3O2

MW: 509.78 | LogP: 4.70

TPSA: 66.15

Patterns:

Iodine
Detail
ID 232 DB fairmol
2D structure

OHD_ACDS_27

ID 232

[NH3+]CC(c1c[nH]c2ccc(I)cc12)c1c[nH]c2ccc(I)cc12

Formula: C18H16I2N3+

MW: 528.16 | LogP: 4.23

TPSA: 59.22

Patterns:

Iodine
Detail
ID 531 DB fairmol
2D structure

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:

Iodine
Detail
ID 931 DB fairmol
2D structure

KB_chagas_54

ID 931

O=c1cc(NCCC[NH2+][C@@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H22ClIN3O2+

MW: 510.78 | LogP: 3.68

TPSA: 70.73

Patterns:

Iodine
Detail
ID 1976 DB fairmol
2D structure

OHD_TB2021_16

ID 1976

Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O

Formula: C11H12FIN4O3

MW: 394.14 | LogP: 0.21

TPSA: 106.42

Patterns:

Iodine
Detail
ID 3036 DB fairmol
2D structure

KB_chagas_54

ID 3036

O=c1cc(NCCCN[C@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H21ClIN3O2

MW: 509.78 | LogP: 4.70

TPSA: 66.15

Patterns:

Iodine
Detail
ID 3209 DB fairmol
2D structure

KB_chagas_54

ID 3209

O=c1cc(NCCC[NH2+][C@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H22ClIN3O2+

MW: 510.78 | LogP: 3.68

TPSA: 70.73

Patterns:

Iodine
Detail
ID 3720 DB fairmol
2D structure

OHD_TB2022_37

ID 3720

CC(C)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccc(I)cc1c2=O

Formula: C25H25IN4O2

MW: 540.41 | LogP: 4.87

TPSA: 79.78

Patterns:

Iodine
Detail
ID 4741 DB fairmol
2D structure

OHD_TbNat_41

ID 4741

Oc1cc(Br)cc(Br)c1Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1I

Formula: C18H7Br6IO3

MW: 877.58 | LogP: 10.16

TPSA: 38.69

Patterns:

Iodine
Detail
ID 5271 DB fairmol
2D structure

OHD_TB2023_28

ID 5271

C[NH2+]CCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(I)cc23)-c2ccc(Cl)cc21

Formula: C21H21ClIN4O2+

MW: 523.78 | LogP: 2.29

TPSA: 81.81

Patterns:

Iodine
Detail
ID 5373 DB fairmol
2D structure

OHD_ACDS_27

ID 5373

NCC(c1c[nH]c2ccc(I)cc12)c1c[nH]c2ccc(I)cc12

Formula: C18H15I2N3

MW: 527.15 | LogP: 4.95

TPSA: 57.60

Patterns:

Iodine
Detail