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Compound InformationSONAR Target prediction
Name:

THIAMINE

Unique Identifier:SPE01505464
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C12Cl2H19N4OS
Molecular Weight:319.126 g/mol
X log p:  (online calculus)
Lipinksi Failures
TPSA
Hydrogen Bond Donor Count:
Hydrogen Bond Acceptors Count:
Rotatable Bond Count:
Canonical Smiles:[ClH-].Cl.Cc1nc(N)cc(C[n+]2csc(CCO)c2C)n1
Class:alkaloid
Source:rice husks, wheat germ, yeast
Therapeutics:vitamin B1, enzyme cofactor

Found: 104 nonactive as graph: single | with analogs [1] << Back 81 82 83 84 85 86 87 88 89 90  Next >> [104]
Species: 4932
Condition: SUR2
Replicates: 2
Raw OD Value: r im 0.7107±0.0106066
Normalized OD Score: sc h 0.9793±0.0128009
Z-Score: -1.0565±0.669772
p-Value: 0.342988
Z-Factor: -6.47246
Fitness Defect: 1.0701
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:21|A4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.90 Celcius
Date:2008-05-06 YYYY-MM-DD
Plate CH Control (+):0.041425000000000003±0.00084
Plate DMSO Control (-):0.7053±0.01819
Plate Z-Factor:0.9129
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 0

active | Cluster 8035 | Additional Members: 3 | Rows returned: 0
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