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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 129 results

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129 results for Pattern / motif query

Cards

Pattern / motif 129 results DB fairmol

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Query interpretation

Pattern registry Vnos: amidine Amidine

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:

Amidine

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:

Amidine

Detail

Select ID 132 DB fairmol

Z57985071

ID 132

O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F

Formula: C27H23FN4O2S

MW: 486.57 | LogP: 5.51

TPSA: 77.56

Patterns:

Amidine

Detail

Select ID 146 DB fairmol

KB_HAT_192

ID 146

O=[S@@]1N=C(NCCCN(Cc2ccc(F)cc2)c2cccc[nH+]2)C(NCc2ccncc2)=N1

Formula: C23H25FN7OS+

MW: 466.57 | LogP: 2.20

TPSA: 96.12

Patterns:

Amidine

Detail

Select ID 171 DB fairmol

Z56815608

ID 171

COc1ccc2nc(/N=C(/N)NC(=O)Nc3ccccc3)nc(C)c2c1

Formula: C18H18N6O2

MW: 350.38 | LogP: 2.71

TPSA: 114.52

Patterns:

Amidine

Detail

Select ID 257 DB fairmol

OHD_MV-36

ID 257

NC1=NC(=[NH2+])N(c2ccccc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H26N6+2

MW: 350.47 | LogP: -0.90

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 327 DB fairmol

OHD_MV-41

ID 327

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

Formula: C20H26N6O+2

MW: 366.47 | LogP: -1.19

TPSA: 103.91

Patterns:

Amidine

Detail

Select ID 349 DB fairmol

OHD_Leishmania_372

ID 349

O=C1N=C(Nc2cnc3ccccc3c2)S/C1=C\c1cccc2c1C[NH+]=C2

Formula: C21H15N4OS+

MW: 371.45 | LogP: 2.33

TPSA: 68.32

Patterns:

Amidine

Detail

Select ID 351 DB fairmol

OHD_MV-43

ID 351

COc1ccc(N2C(=[NH2+])N=C(N)N[C@]23CCC[N@@H+](Cc2ccccc2)C3)cc1

Formula: C21H28N6O+2

MW: 380.50 | LogP: -0.89

TPSA: 92.91

Patterns:

Amidine

Detail

Select ID 368 DB fairmol

OHD_MV-39

ID 368

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

Formula: C20H25BrN6+2

MW: 429.37 | LogP: -0.14

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 409 DB fairmol

Z14183817

ID 409

Cc1ccc(NC(=O)CN2C(=O)[C@]3(CCc4ccccc43)N=C2O)cc1Cl

Formula: C20H18ClN3O3

MW: 383.84 | LogP: 3.18

TPSA: 82.00

Patterns:

Amidine

Detail

Select ID 424 DB fairmol

OHD_MV-44

ID 424

NC1=NC(=[NH2+])N(c2ccc(F)cc2)[C@]2(CC[N@H+](Cc3ccccc3)CC2)N1

Formula: C20H25FN6+2

MW: 368.46 | LogP: -0.76

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 435 DB fairmol

OHD_MV-45

ID 435

NC1=NC(=[NH2+])N(c2ccc(Br)cc2)C2(CCN(Cc3ccccc3)CC2)N1

Formula: C20H24BrN6+

MW: 428.36 | LogP: 1.28

TPSA: 82.48

Patterns:

Amidine

Detail

Select ID 488 DB fairmol

OHD_MV-46

ID 488

COc1ccc(N2C(=[NH2+])N=C(N)NC23CCN(Cc2ccccc2)CC3)cc1

Formula: C21H27N6O+

MW: 379.49 | LogP: 0.53

TPSA: 91.71

Patterns:

Amidine

Detail

Select ID 492 DB fairmol

OHD_MV-38

ID 492

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

Formula: C20H25FN6+2

MW: 368.46 | LogP: -0.76

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 493 DB fairmol

Z14181256

ID 493

CCOc1ccc(CCNC(=O)CN2C(=O)[C@]3(CCc4ccccc43)N=C2O)cc1OCC

Formula: C25H29N3O5

MW: 451.52 | LogP: 2.74

TPSA: 100.46

Patterns:

Amidine

Detail

Select ID 508 DB fairmol

Z56833821

ID 508

Cc1cc2nc(/N=C(/N)NC(=O)NC3CCCCC3)nc(C)c2cc1C

Formula: C19H26N6O

MW: 354.46 | LogP: 3.13

TPSA: 105.29

Patterns:

Amidine

Detail

Select ID 546 DB fairmol

OHD_MV-40

ID 546

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

Formula: C21H26N6O2+2

MW: 394.48 | LogP: -1.20

TPSA: 120.98

Patterns:

Amidine

Detail

Select ID 574 DB fairmol

OHD_Leishmania_216

ID 574

[H]/N=C(NCCCCCCNC(=[NH2+])/N=C(/N)Nc1ccc(Cl)cc1)/[NH+]=C(/N)Nc1ccc(Cl)cc1

Formula: C22H32Cl2N10+2

MW: 507.47 | LogP: 0.02

TPSA: 175.93

Patterns:

Amidine

Detail

Select ID 681 DB fairmol

Z275595534

ID 681

O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(-c2ccco2)nc2ccccc12

Formula: C26H24N4O4S

MW: 488.57 | LogP: 5.00

TPSA: 113.66

Patterns:

Amidine

Detail

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