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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 900 results

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900 results for Pattern / motif query

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Pattern / motif 900 results DB fairmol

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Query interpretation

Pattern registry Vnos: cyclohexane Cyclohexane

Select ID 7 DB fairmol

OSA_Lib_276

ID 7

CN[C@]12C[NH2+]C[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C21H27N2+

MW: 307.46 | LogP: 2.50

TPSA: 28.64

Patterns:

Cyclohexane

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:

Cyclohexane

Detail

Select ID 25 DB fairmol

TC107

ID 25

COCCn1cc2c([nH+]1)[C@@]1(C)CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C2

Formula: C22H29N2O2+

MW: 353.49 | LogP: 3.22

TPSA: 48.53

Patterns:

Cyclohexane

Detail

Select ID 35 DB fairmol

TC165

ID 35

COc1ccc(C#CC(=O)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C)c1

Formula: C30H38O3

MW: 446.63 | LogP: 5.86

TPSA: 46.53

Patterns:

Cyclohexane

Detail

Select ID 38 DB fairmol

TC94

ID 38

COc1ccc(C#C[C@H](O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1

Formula: C29H40O3

MW: 436.64 | LogP: 5.43

TPSA: 49.69

Patterns:

Cyclohexane

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:

Cyclohexane

Detail

Select ID 49 DB fairmol

TC164

ID 49

Cc1cc(C)c(C#CC(=O)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1C

Formula: C31H40O2

MW: 444.66 | LogP: 6.47

TPSA: 37.30

Patterns:

Cyclohexane

Detail

Select ID 52 DB fairmol

OSA_Lib_15

ID 52

c1ccc(C[N@@H+]2CC[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C31H38N2+2

MW: 438.66 | LogP: 3.62

TPSA: 8.88

Patterns:

Cyclohexane

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:

Cyclohexane

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:

Cyclohexane

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:

Cyclohexane

Detail

Select ID 68 DB fairmol

OSA_Lib_326

ID 68

Nc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)C[NH2+]C[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C24H33N3+2

MW: 363.55 | LogP: 1.54

TPSA: 47.07

Patterns:

Cyclohexane

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:

Cyclohexane

Detail

Select ID 72 DB fairmol

MK190

ID 72

O=C(NCC1(COc2ccc(-c3cc(=S)ss3)cc2)CCCCC1)c1cc(CO)ccc1Cl

Formula: C25H26ClNO3S3

MW: 520.14 | LogP: 7.11

TPSA: 58.56

Patterns:

Cyclohexane

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:

Cyclohexane

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:

Cyclohexane

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:

Cyclohexane

Detail

Select ID 81 DB fairmol

OSA_Lib_228

ID 81

CN1CCN(CCCN2CC[C@@]3([NH+](C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C30H45N4+

MW: 461.72 | LogP: 2.94

TPSA: 14.16

Patterns:

Cyclohexane

Detail

Select ID 82 DB fairmol

KB_HAT_114

ID 82

CC(C)c1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)[nH+]2)n[nH]1

Formula: C23H31N6O+

MW: 407.54 | LogP: 3.79

TPSA: 100.00

Patterns:

Cyclohexane

Detail

Select ID 83 DB fairmol

KB_HAT_125

ID 83

Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1

Formula: C21H25N5OS

MW: 395.53 | LogP: 4.29

TPSA: 82.96

Patterns:

Cyclohexane

Detail

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