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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 1367 results

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1367 results for Pattern / motif query

Cards

Pattern / motif 1367 results DB fairmol

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Query interpretation

Pattern registry Vnos: tertiary_amine Tertiary amine

Select ID 12 DB fairmol

Z45901653

ID 12

O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(C(=S)NCc2ccccc2)CC1

Formula: C18H19BrClN3O2S2

MW: 488.86 | LogP: 3.48

TPSA: 52.65

Patterns:

Tertiary amine

Detail

Select ID 16 DB fairmol

OSA_Lib_129

ID 16

C[NH+](C)[C@]12C[C@H](c3ccccc3)[C@H](CN(CC[NH+]3CCCC3)C1)[C@@H](c1ccccc1)C2

Formula: C28H41N3+2

MW: 419.66 | LogP: 1.84

TPSA: 12.12

Patterns:

Tertiary amine

Detail

Select ID 17 DB fairmol

ulfkktlib_977

ID 17

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

Formula: C21H19N2S+

MW: 331.46 | LogP: 5.12

TPSA: 17.38

Patterns:

Tertiary amine

Detail

Select ID 27 DB fairmol

Z1889837352

ID 27

c1cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCCNCC1

Formula: C28H56N8+2

MW: 504.81 | LogP: -1.64

TPSA: 87.82

Patterns:

Tertiary amine

Detail

Select ID 32 DB fairmol

KB_chagas_102

ID 32

Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C\c1sc2ccccc2c1Cl

Formula: C22H24ClN3O3S2

MW: 478.04 | LogP: 4.40

TPSA: 72.27

Patterns:

Tertiary amine

Detail

Select ID 34 DB fairmol

OHD_Leishmania_407

ID 34

C[C@@H](c1cc(Cl)cc(Cl)c1)N(C)c1ncc2c(N)nc(N)[nH+]c2n1

Formula: C15H16Cl2N7+

MW: 365.25 | LogP: 2.51

TPSA: 108.09

Patterns:

Tertiary amine

Detail

Select ID 39 DB fairmol

Z29700516

ID 39

Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1

Formula: C24H31ClN4O3S

MW: 491.06 | LogP: 3.46

TPSA: 64.17

Patterns:

Tertiary amine

Detail

Select ID 43 DB fairmol

OSA_Lib_255

ID 43

c1ccc([C@H]2C[C@@]3([NH+]4CCCC4)C[C@@H](c4ccccc4)[C@@H]2CN(CC[NH+]2CCCC2)C3)cc1

Formula: C30H43N3+2

MW: 445.70 | LogP: 2.38

TPSA: 12.12

Patterns:

Tertiary amine

Detail

Select ID 54 DB fairmol

KB_Leish_178

ID 54

O=C(CN1CCN(c2cccc[nH+]2)CC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

Formula: C23H31ClN5O3S+

MW: 493.05 | LogP: 2.48

TPSA: 87.10

Patterns:

Tertiary amine

Detail

Select ID 56 DB fairmol

OSA_Lib_231

ID 56

CN1CCN(CCN2CC[C@@]3([NH+](C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C29H43N4+

MW: 447.69 | LogP: 2.55

TPSA: 14.16

Patterns:

Tertiary amine

Detail

Select ID 57 DB fairmol

OHD_TC1_54

ID 57

CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)CC1

Formula: C25H26N6O3S

MW: 490.59 | LogP: 3.03

TPSA: 104.46

Patterns:

Tertiary amine

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:

Tertiary amine

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:

Tertiary amine

Detail

Select ID 67 DB fairmol

OSA_Lib_253

ID 67

CN1CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([NH+]4CCCC4)(C[C@H]3c3ccccc3)C2)CC1

Formula: C31H45N4+

MW: 473.73 | LogP: 2.94

TPSA: 14.16

Patterns:

Tertiary amine

Detail

Select ID 69 DB fairmol

Z30879420

ID 69

O=C(c1cc2ccccc2cc1O)N1CCN(c2ccccc2O)CC1

Formula: C21H20N2O3

MW: 348.40 | LogP: 3.21

TPSA: 64.01

Patterns:

Tertiary amine

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:

Tertiary amine

Detail

Select ID 71 DB fairmol

OSA_Lib_245

ID 71

CC[NH+]1CCN(CCN2CC[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2

MW: 488.76 | LogP: 2.06

TPSA: 15.36

Patterns:

Tertiary amine

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:

Tertiary amine

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:

Tertiary amine

Detail

Select ID 79 DB fairmol

OSA_Lib_306

ID 79

c1ccc([C@H]2C[C@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2C[N@H+](Cc2cccnc2)C3)cc1

Formula: C30H36N3+

MW: 438.64 | LogP: 4.29

TPSA: 20.57

Patterns:

Tertiary amine

Detail

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