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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 88 results

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88 results for Pattern / motif query

Cards

Pattern / motif 88 results DB fairmol

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Query interpretation

Pattern registry Vnos: piperazine Piperazine

Select ID 118 DB fairmol

Z1546610486

ID 118

Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1

Formula: C22H27ClN7O2S+

MW: 489.03 | LogP: 1.90

TPSA: 107.71

Patterns:

Piperazine

Detail

Select ID 127 DB fairmol

OHD_TB2019_4

ID 127

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+]1CCN(C2CCCC2)CC1

Formula: C27H31BrN5O2+

MW: 537.48 | LogP: 3.10

TPSA: 70.40

Patterns:

Piperazine

Detail

Select ID 447 DB fairmol

MK15

ID 447

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCC[NH+]1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2

Formula: C29H38N3O6+

MW: 524.64 | LogP: 1.37

TPSA: 123.77

Patterns:

Piperazine

Detail

Select ID 456 DB fairmol

OSA_Lib_20

ID 456

C[NH+]1CCN(CCC(=O)N[C@@H]2C[C@@]3([NH+](C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C30H44N4O+2

MW: 476.71 | LogP: 0.96

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 599 DB fairmol

OHD_TB2019_2

ID 599

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CC[NH+](CCOCCO)CC1

Formula: C26H31BrN5O4+

MW: 557.47 | LogP: 1.17

TPSA: 99.86

Patterns:

Piperazine

Detail

Select ID 633 DB fairmol

OHD_MAC_8

ID 633

CCOC(=O)N1CC[NH+](CCOc2cccc(Nc3ncnc4c(N/N=C/c5cccc(Cl)c5)ncnc34)c2)CC1

Formula: C28H31ClN9O3+

MW: 577.07 | LogP: 3.00

TPSA: 131.19

Patterns:

Piperazine

Detail

Select ID 712 DB fairmol

OSA_Lib_272

ID 712

C[NH+]1CCN(CC[N@@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C28H42N4+2

MW: 434.67 | LogP: 0.65

TPSA: 24.15

Patterns:

Piperazine

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:

Piperazine

Detail

Select ID 996 DB fairmol

OHD_TB2019_3

ID 996

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+]1CC[NH2+]CC1

Formula: C22H24BrN5O2+2

MW: 470.37 | LogP: 0.42

TPSA: 83.77

Patterns:

Piperazine

Detail

Select ID 1027 DB fairmol

OSA_Lib_51

ID 1027

CN1CC[NH+](CC(=O)N[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2

MW: 502.75 | LogP: 1.49

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 1079 DB fairmol

KB_chagas_35

ID 1079

O=C(NCCc1cccc[nH+]1)[C@@H](c1cn[nH]c1)[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1

Formula: C22H26Cl2N6O+2

MW: 461.40 | LogP: 1.34

TPSA: 79.60

Patterns:

Piperazine

Detail

Select ID 1128 DB fairmol

OSA_Lib_89

ID 1128

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

Formula: C29H42N4O+2

MW: 462.68 | LogP: 0.57

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 1173 DB fairmol

OSA_Lib_20

ID 1173

C[NH+]1CCN(CCC(=O)N[C@@H]2C[C@]3([NH+](C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C30H44N4O+2

MW: 476.71 | LogP: 0.96

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 1178 DB fairmol

OSA_Lib_223

ID 1178

CN1CC[NH+](CCC(=O)N[C@@H]2C[C@]3([NH+]4CCN(C)CC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H49N5O+2

MW: 531.79 | LogP: 0.64

TPSA: 44.46

Patterns:

Piperazine

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:

Piperazine

Detail

Select ID 1218 DB fairmol

OSA_Lib_56

ID 1218

C[NH+]1CCN(CCC(=O)N[C@H]2C[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C33H48N4O+2

MW: 516.77 | LogP: 1.88

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 1228 DB fairmol

OSA_Lib_224

ID 1228

C[NH+]1CCN(CC(=O)N[C@H]2C[C@]3(N4CC[NH+](C)CC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C32H47N5O+2

MW: 517.76 | LogP: 0.25

TPSA: 44.46

Patterns:

Piperazine

Detail

Select ID 1265 DB fairmol

OSA_Lib_184

ID 1265

CCN(CC)C(=O)CN[C@H]1C[C@]2([NH+]3CCN(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2

Formula: C31H45N4O+

MW: 489.73 | LogP: 2.76

TPSA: 40.02

Patterns:

Piperazine

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:

Piperazine

Detail

Select ID 1390 DB fairmol

KB_chagas_3

ID 1390

COc1cccc(CCNC(=O)[C@@H](c2cn[nH]c2)[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1

Formula: C24H29ClN5O2+

MW: 454.98 | LogP: 1.88

TPSA: 74.69

Patterns:

Piperazine

Detail

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