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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 57 results

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57 results for Pattern / motif query

Cards

Pattern / motif 57 results DB fairmol

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Query interpretation

Pattern registry Vnos: pyrrolidine Pyrrolidine

Select ID 95 DB fairmol

OSA_Lib_151

ID 95

O=C1C[C@]2([NH+]3CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H](N1)[C@@H](c1ccc(Cl)cc1)C2

Formula: C24H27Cl2N2O+

MW: 430.40 | LogP: 3.96

TPSA: 33.54

Patterns:

Pyrrolidine

Detail

Select ID 210 DB fairmol

OSA_Lib_21

ID 210

CN1CCN(CCC(=O)N[C@@H]2C[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H45N4O+

MW: 501.74 | LogP: 2.91

TPSA: 40.02

Patterns:

Pyrrolidine

Detail

Select ID 417 DB fairmol

KB_HAT_185

ID 417

NC(=[NH2+])Nc1nc(-c2ccc(NC(=[NH2+])NCC[NH+]3CCCC3)cc2)cs1

Formula: C17H27N8S+3

MW: 375.53 | LogP: -2.91

TPSA: 130.62

Patterns:

Pyrrolidine

Detail

Select ID 707 DB fairmol

OSA_Lib_281

ID 707

C[N@H+](CCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H41N3+2

MW: 419.66 | LogP: 1.89

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 754 DB fairmol

OHD_Babesia_34

ID 754

COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(C[NH+]4CCCC4)c(O)c(C[NH+]4CCCC4)c3)c2n1

Formula: C29H34ClN5O2+2

MW: 520.08 | LogP: 3.25

TPSA: 76.15

Patterns:

Pyrrolidine

Detail

Select ID 805 DB fairmol

OSA_Lib_238

ID 805

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

Formula: C29H41N3+2

MW: 431.67 | LogP: 2.38

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 954 DB fairmol

OSA_Lib_88

ID 954

CN1CC[NH+](CC(=O)N[C@@H]2C[C@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C31H44N4O+2

MW: 488.72 | LogP: 1.10

TPSA: 41.22

Patterns:

Pyrrolidine

Detail

Select ID 993 DB fairmol

ulfkktlib_2146

ID 993

C[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)N1)c1ccccc1

Formula: C20H21N3O3

MW: 351.41 | LogP: 1.55

TPSA: 87.30

Patterns:

Pyrrolidine

Detail

Select ID 1087 DB fairmol

Z27434678

ID 1087

O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2ccco2)nc2ccccc12

Formula: C24H20N4O4S

MW: 460.52 | LogP: 4.22

TPSA: 113.66

Patterns:

Pyrrolidine

Detail

Select ID 1145 DB fairmol

ulfkktlib_2140

ID 1145

C[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)CCCc2ccccc2)C(=O)N1)c1ccccc1

Formula: C23H27N3O3

MW: 393.49 | LogP: 2.26

TPSA: 87.30

Patterns:

Pyrrolidine

Detail

Select ID 1158 DB fairmol

OSA_Lib_315

ID 1158

C[N@@H+](Cc1ccc(C[NH+]2CCCC2)cc1)[C@@]12CNC[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C33H43N3+2

MW: 481.73 | LogP: 3.20

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 1211 DB fairmol

OSA_Lib_186

ID 1211

CN1CC[NH+]([C@]23C[C@H](NC(=O)CC[NH+]4CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2

MW: 502.75 | LogP: 1.49

TPSA: 41.22

Patterns:

Pyrrolidine

Detail

Select ID 1340 DB fairmol

OSA_Lib_189

ID 1340

C[NH+]1CCN([C@]23C[C@H](NC(=O)C[NH+]4CCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C31H44N4O+2

MW: 488.72 | LogP: 1.10

TPSA: 41.22

Patterns:

Pyrrolidine

Detail

Select ID 1597 DB fairmol

KB_HAT_185

ID 1597

NC(N)=Nc1nc(-c2ccc(NC(=[NH2+])NCC[NH+]3CCCC3)cc2)cs1

Formula: C17H26N8S+2

MW: 374.52 | LogP: -1.49

TPSA: 131.38

Patterns:

Pyrrolidine

Detail

Select ID 3170 DB fairmol

OSA_Lib_67

ID 3170

Clc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)CCN[C@H]2[C@H](c2ccc(Cl)c(Cl)c2)C3)cc1Cl

Formula: C24H27Cl4N2+

MW: 485.31 | LogP: 5.74

TPSA: 16.47

Patterns:

Pyrrolidine

Detail

Select ID 3182 DB fairmol

OSA_Lib_278

ID 3182

C[N@H+](CCCC[NH+]1CCCC1)[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:

Pyrrolidine

Detail

Select ID 3274 DB fairmol

ulfkktlib_2139

ID 3274

C[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)N1)c1ccccc1

Formula: C20H21N3O3

MW: 351.41 | LogP: 1.55

TPSA: 87.30

Patterns:

Pyrrolidine

Detail

Select ID 3631 DB fairmol

OSA_Lib_315

ID 3631

C[N@@H+](Cc1ccc(C[NH+]2CCCC2)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C33H43N3+2

MW: 481.73 | LogP: 3.20

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 3637 DB fairmol

KB_Leish_101

ID 3637

Cc1ccc(Nc2nc([C@H]3CCC[N@@H+]3Cc3cc[nH]n3)cs2)nc1

Formula: C17H21N6S+

MW: 341.46 | LogP: 2.23

TPSA: 70.93

Patterns:

Pyrrolidine

Detail

Select ID 3651 DB fairmol

OSA_Lib_88

ID 3651

CN1CCN(CC(=O)N[C@H]2C[C@]3([NH+]4CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C31H43N4O+

MW: 487.71 | LogP: 2.52

TPSA: 40.02

Patterns:

Pyrrolidine

Detail

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