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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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38 results for Pattern / motif query
Pattern / motif 38 results DB fairmol
Selected 0
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Query interpretation
Pattern registry Vnos: isoquinoline Isoquinoline
ID 17 DB fairmol
2D structure

ulfkktlib_977

ID 17

CN(C)c1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C21H19N2S+

MW: 331.46 | LogP: 5.12

TPSA: 17.38

Patterns:

Isoquinoline
Detail
ID 23 DB fairmol
2D structure

ulfkktlib_975

ID 23

N#Cc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H13N2S+

MW: 313.41 | LogP: 4.92

TPSA: 37.93

Patterns:

Isoquinoline
Detail
ID 61 DB fairmol
2D structure

ulfkktlib_978

ID 61

COc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H16NOS+

MW: 318.42 | LogP: 5.06

TPSA: 23.37

Patterns:

Isoquinoline
Detail
ID 247 DB fairmol
2D structure

ulfkktlib_973

ID 247

CC(=O)c1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C21H16NOS+

MW: 330.43 | LogP: 5.25

TPSA: 31.21

Patterns:

Isoquinoline
Detail
ID 266 DB fairmol
2D structure

OHD_Leishmania_141

ID 266

CCCn1c2ccccc2c2c3c4ccccc4c(=O)n(CCc4cccc5ccccc45)c3ccc21

Formula: C34H28N2O

MW: 480.61 | LogP: 8.07

TPSA: 26.93

Patterns:

Isoquinoline
Detail
ID 597 DB fairmol
2D structure

KB_HAT_86

ID 597

CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1

Formula: C22H21N5O2S

MW: 419.51 | LogP: 3.71

TPSA: 124.85

Patterns:

Isoquinoline
Detail
ID 685 DB fairmol
2D structure

OHD_Leishmania_435

ID 685

O=C(CCCc1c[nH]c2ccccc12)Nc1nc2ccccc2c2ccccc12

Formula: C25H21N3O

MW: 379.46 | LogP: 5.83

TPSA: 57.78

Patterns:

Isoquinoline
Detail
ID 858 DB fairmol
2D structure

Z31287535

ID 858

CCOc1ccc(-[n+]2c(O)c(/C=[NH+]\NC(=O)[C@@H]3COc4ccccc4O3)c3ccccc3c2O)cc1

Formula: C27H25N3O6+2

MW: 487.51 | LogP: 1.30

TPSA: 115.10

Patterns:

Isoquinoline
Detail
ID 1199 DB fairmol
2D structure

Z31277949

ID 1199

COc1ccc(C[n+]2c(O)c(/C=[NH+]/NC(=O)c3cccnc3)c3ccccc3c2O)cc1

Formula: C24H22N4O4+2

MW: 430.46 | LogP: 0.83

TPSA: 109.53

Patterns:

Isoquinoline
Detail
ID 2123 DB fairmol
2D structure

ulfkktlib_983

ID 2123

N#Cc1ccc(-c2ccoc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H13N2O+

MW: 297.34 | LogP: 4.45

TPSA: 51.07

Patterns:

Isoquinoline
Detail
ID 2145 DB fairmol
2D structure

ulfkktlib_2878

ID 2145

NNC(=O)[C@@H](NC(=O)c1ccccc1)c1nccc2ccccc12

Formula: C18H16N4O2

MW: 320.35 | LogP: 1.70

TPSA: 97.11

Patterns:

Isoquinoline
Detail
ID 2463 DB fairmol
2D structure

Z45800144

ID 2463

S=C(NCCc1ccccc1)Nc1cccc2c[nH+]ccc12

Formula: C18H18N3S+

MW: 308.43 | LogP: 3.18

TPSA: 38.20

Patterns:

Isoquinoline
Detail
ID 2520 DB fairmol
2D structure

ulfkktlib_2889

ID 2520

CCOC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1)c1nccc2ccccc12

Formula: C22H21N3O4

MW: 391.43 | LogP: 2.39

TPSA: 97.39

Patterns:

Isoquinoline
Detail
ID 2644 DB fairmol
2D structure

ulfkktlib_2878

ID 2644

NNC(=O)[C@@H](NC(=O)c1ccccc1)c1[nH+]ccc2ccccc12

Formula: C18H17N4O2+

MW: 321.36 | LogP: 1.11

TPSA: 98.36

Patterns:

Isoquinoline
Detail
ID 2695 DB fairmol
2D structure

ulfkktlib_2878

ID 2695

NNC(=O)[C@H](NC(=O)c1ccccc1)c1[nH+]ccc2ccccc12

Formula: C18H17N4O2+

MW: 321.36 | LogP: 1.11

TPSA: 98.36

Patterns:

Isoquinoline
Detail
ID 2770 DB fairmol
2D structure

OHD_TB2021_30

ID 2770

NC(=[NH2+])Nc1ccc2[nH]c(-c3cccc4cnccc34)nc2c1

Formula: C17H15N6+

MW: 303.35 | LogP: 1.26

TPSA: 105.21

Patterns:

Isoquinoline
Detail
ID 2844 DB fairmol
2D structure

Z165051308

ID 2844

Oc1nc(O)c2ccccc2c1/C=[NH+]/c1ccccc1N1CCCCC1

Formula: C21H22N3O2+

MW: 348.43 | LogP: 2.47

TPSA: 70.56

Patterns:

Isoquinoline
Detail
ID 2957 DB fairmol
2D structure

OHD_TB2021_30

ID 2957

NC(=[NH2+])Nc1ccc2[nH]c(-c3cccc4cnccc34)[nH+]c2c1

Formula: C17H16N6+2

MW: 304.36 | LogP: 0.68

TPSA: 106.46

Patterns:

Isoquinoline
Detail
ID 3091 DB fairmol
2D structure

KB_HAT_86

ID 3091

CC(C)S(=O)(=O)c1ccc(-c2c[nH+]c(N)c3cc(-c4ccnc(N)n4)ccc23)cc1

Formula: C22H22N5O2S+

MW: 420.52 | LogP: 3.12

TPSA: 126.10

Patterns:

Isoquinoline
Detail
ID 3130 DB fairmol
2D structure

Z409676128

ID 3130

O=C(NCCc1ccccc1)Nc1cccc2c[nH+]ccc12

Formula: C18H18N3O+

MW: 292.36 | LogP: 3.02

TPSA: 55.27

Patterns:

Isoquinoline
Detail
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