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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 541 results

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541 results for Pattern / motif query

Cards

Pattern / motif 541 results DB fairmol

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Query interpretation

Pattern registry Vnos: pipecolinic_ring Pipecolinyl ring

Select ID 14 DB fairmol

OHD_TC1_72

ID 14

Clc1cc(Br)ccc1-c1ccc(C[NH2+]CC2CC[NH2+]CC2)o1

Formula: C17H22BrClN2O+2

MW: 385.73 | LogP: 2.40

TPSA: 46.36

Patterns:

Pipecolinyl ring

Detail

Select ID 37 DB fairmol

OHD_Leishmania_3

ID 37

Nc1ccc(NCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12

Formula: C24H30N3OS+

MW: 408.59 | LogP: 3.65

TPSA: 59.56

Patterns:

Pipecolinyl ring

Detail

Select ID 59 DB fairmol

KB_Leish_189

ID 59

COc1ccc2ncc(F)c(CC[N@H+]3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1

Formula: C24H28FN4O3S+

MW: 471.58 | LogP: 1.32

TPSA: 88.78

Patterns:

Pipecolinyl ring

Detail

Select ID 63 DB fairmol

Z30164433

ID 63

C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)C1

Formula: C23H28N2O3S

MW: 412.56 | LogP: 3.94

TPSA: 57.69

Patterns:

Pipecolinyl ring

Detail

Select ID 66 DB fairmol

OSA_Lib_254

ID 66

c1ccc([C@H]2C[C@@]3([NH+]4CCCC4)C[C@@H](c4ccccc4)[C@@H]2CN(CC[NH+]2CCCCC2)C3)cc1

Formula: C31H45N3+2

MW: 459.72 | LogP: 2.77

TPSA: 12.12

Patterns:

Pipecolinyl ring

Detail

Select ID 70 DB fairmol

KB_HAT_71

ID 70

COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1

Formula: C24H26Cl2N4O3

MW: 489.40 | LogP: 3.54

TPSA: 76.46

Patterns:

Pipecolinyl ring

Detail

Select ID 74 DB fairmol

OSA_Lib_242

ID 74

c1ccc([C@H]2C[C@]3([NH+]4CCCC4)CCN(CCC[NH+]4CCCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H47N3+2

MW: 473.75 | LogP: 3.30

TPSA: 12.12

Patterns:

Pipecolinyl ring

Detail

Select ID 76 DB fairmol

KB_Leish_46

ID 76

O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl

Formula: C24H26Cl2N2O4

MW: 477.39 | LogP: 5.03

TPSA: 71.03

Patterns:

Pipecolinyl ring

Detail

Select ID 80 DB fairmol

OHD_Leishmania_89

ID 80

Clc1ccc(N2CCC(Nc3ccc4c(N5CCOCC5)n[nH]c4c3)CC2)nn1

Formula: C20H24ClN7O

MW: 413.91 | LogP: 2.92

TPSA: 82.20

Patterns:

Pipecolinyl ring

Detail

Select ID 86 DB fairmol

OHD_MV-37

ID 86

NC1=NC(=[NH2+])N(c2ccc(Cl)cc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H25ClN6+2

MW: 384.92 | LogP: -0.25

TPSA: 83.68

Patterns:

Pipecolinyl ring

Detail

Select ID 87 DB fairmol

OSA_Lib_280

ID 87

C[N@H+](CCC[NH+]1CCCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C29H43N3+2

MW: 433.68 | LogP: 2.28

TPSA: 20.91

Patterns:

Pipecolinyl ring

Detail

Select ID 88 DB fairmol

OHD_MV-42

ID 88

Cc1ccc(N2C(=[NH2+])N=C(N)N[C@]23CCC[N@@H+](Cc2ccccc2)C3)cc1

Formula: C21H28N6+2

MW: 364.50 | LogP: -0.59

TPSA: 83.68

Patterns:

Pipecolinyl ring

Detail

Select ID 92 DB fairmol

OHD_Leishmania_88

ID 92

O=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ccc3c(C4CCOCC4)[nH]nc3c2)CC1

Formula: C25H28F2N4O2

MW: 454.52 | LogP: 4.38

TPSA: 70.25

Patterns:

Pipecolinyl ring

Detail

Select ID 97 DB fairmol

KB_chagas_92

ID 97

CN(Cc1ccccc1)Cc1nnnn1[C@H]1CC[N@@H+](Cc2ccc(-n3cc[nH+]c3)cc2)CC1

Formula: C25H32N8+2

MW: 444.59 | LogP: 1.33

TPSA: 70.35

Patterns:

Pipecolinyl ring

Detail

Select ID 103 DB fairmol

OSA_Lib_249

ID 103

C[NH+](C)[C@]12CCN(C(=O)CC[NH+]3CCCCC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C30H43N3O+2

MW: 461.69 | LogP: 2.29

TPSA: 29.19

Patterns:

Pipecolinyl ring

Detail

Select ID 104 DB fairmol

KB_Leish_1

ID 104

COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1

Formula: C24H28Cl2N2O3

MW: 463.41 | LogP: 5.31

TPSA: 61.80

Patterns:

Pipecolinyl ring

Detail

Select ID 105 DB fairmol

OSA_Lib_43

ID 105

O=C(C[N@H+]1CC[C@H](O)CC1)O[C@H]1C[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C31H42N2O3+2

MW: 490.69 | LogP: 1.74

TPSA: 55.41

Patterns:

Pipecolinyl ring

Detail

Select ID 110 DB fairmol

KB_HAT_118

ID 110

NC(=O)c1ncc(N[C@@H]2CCC[NH2+]C2)nc1Nc1cccc(Cl)c1

Formula: C16H20ClN6O+

MW: 347.83 | LogP: 1.11

TPSA: 109.54

Patterns:

Pipecolinyl ring

Detail

Select ID 112 DB fairmol

OSA_Lib_8

ID 112

c1ccc(CCN2CC[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C33H41N2+

MW: 465.71 | LogP: 5.47

TPSA: 7.68

Patterns:

Pipecolinyl ring

Detail

Select ID 119 DB fairmol

Z220539038

ID 119

O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2[nH]c3ccccc3[nH+]2)CC1

Formula: C25H24N3O+

MW: 382.49 | LogP: 4.67

TPSA: 50.24

Patterns:

Pipecolinyl ring

Detail

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