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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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ID 110
DB demo
KB_HAT_118
NC(=O)c1ncc(N[C@@H]2CCC[NH2+]C2)nc1Nc1cccc(Cl)c1
Formula: C16H20ClN6O+
MW: 347.83 | LogP: 1.11
TPSA: 109.54
Patterns:
ID 680
DB demo
Z56948577
O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1
Formula: C18H12ClN3O2S
MW: 369.83 | LogP: 4.24
TPSA: 71.95
Patterns:
ID 2111
DB demo
Z275145784
Nc1nonc1/C(O)=N/N=C1/c2ccccc2-c2nc3nonc3nc21
Formula: C14H7N9O3
MW: 349.27 | LogP: 0.72
TPSA: 174.59
Patterns: