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Compound InformationSONAR Target prediction
Name:

Doxycycline hydrochloride

Unique Identifier:Prest1072
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C22ClH25N2O8
Molecular Weight:457.713 g/mol
X log p:5.087  (online calculus)
Lipinksi Failures1
TPSA54.45
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:10
Rotatable Bond Count:2
Canonical Smiles:Cl.CC1C2C(O)C3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C2C(=O)c2c(O)cccc12

Found: 3 active as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 827.0000±0
Normalized OD Score: sc h 0.7751±0
Z-Score: -5.0697±0
p-Value: 0.000000398516
Z-Factor: -2.8397
Fitness Defect: 14.7355
Bioactivity Statement: Active
Experimental Conditions
Library:Prestwick
Plate Number and Position:11|F3
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.20 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):853.5±701.09504
Plate DMSO Control (-):849±311.18603
Plate Z-Factor:-72.3031
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 0

active | Cluster 2358 | Additional Members: 14 | Rows returned: 4
Prest588 0.465909090909091
SPE01501118 0.465909090909091
Prest1251 0.406976744186046
SPE01500266 0

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