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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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ID 219
DB demo
Z29514151
Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1
Formula: C23H24N2O6S
MW: 456.52 | LogP: 2.59
TPSA: 89.29
Patterns:
ID 554
DB demo
KB_Leish_39
CC[N@@H+](Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1)[C@H]1CCCc2cccnc21
Formula: C28H33N8O+
MW: 497.63 | LogP: 2.19
TPSA: 95.34
Patterns:
ID 3926
DB demo
ulfkktlib_2320
O=C(N[C@@H]1CN(/C=C2\C(=O)N[C@@H](Cc3ccccc3)C2=O)NC1=O)OCc1ccccc1
Formula: C23H22N4O5
MW: 434.45 | LogP: 0.82
TPSA: 116.84
Patterns:
ID 5243
DB demo
Z432415022
Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1
Formula: C26H28ClN5O2
MW: 478.00 | LogP: 5.21
TPSA: 66.88
Patterns:
ID 5304
DB demo
OHD_DCM_44
O=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1c1ccc2c(c1)OCCOCCOCCOCCO2
Formula: C30H33N3O7
MW: 547.61 | LogP: 2.87
TPSA: 98.80
Patterns:
ID 5328
DB demo
Z56065053
O=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1cccs1
Formula: C16H17N3O2S2
MW: 347.47 | LogP: 2.29
TPSA: 55.81
Patterns: