FKKTLib v2021: details for selected entry

AI_68 (16)
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FormulaC27H29FN2O8
MW528.53
bulk_in/
commentnan
inchikeyVQPAEBQVWUHMHK-ZBLYBZFDSA-N
literatureUNKNOWN
locationFKKT-HLAD_1
mass1,0
nmr_codeOK23362
rack_codeNU00246861
rack_number1
rack_position1B4
reasearcherA._IVANCIC
research_groupSVETE
sample_stateTRUE_SAMPLE
smilesCOC(=O)C1=CN(C(=O)OC(C)(C)C)[C@@](CC2=CC=C(OC)C=C2)([C@H](C[N+]([O-])=O)C2=CC=CC=C2F)C1=O
vial_codeNUJD034893
vial_size1_mL
mw528.5262
alogp4.6162
hba6
hbd0
rb11
heavyatomcount38
chiralcentercount2
chiralcentercountallpossible2
ringcount3
psa125.28
estate105.669
mr134.6801
polar58.156
canvasuid16