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Compound InformationSONAR Target prediction
Name:

Ticarcillin sodium

Unique Identifier:Prest1305
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C15H14N2Na2O6S2
Molecular Weight:416.298 g/mol
X log p:4.471  (online calculus)
Lipinksi Failures0
TPSA168.24
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:8
Rotatable Bond Count:6
Canonical Smiles:[Na+].[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(C([O-])=O)c1cscc1)C2=O

Found: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 943.0000±0
Normalized OD Score: sc h 1.1619±0
Z-Score: 3.6491±0
p-Value: 0.000263162
Z-Factor: -3.58998
Fitness Defect: 8.2427
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:14|C8
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.60 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):666±537.71391
Plate DMSO Control (-):769.5±270.43450
Plate Z-Factor:-41.4809
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DBLink | Rows returned: 111 2 Next >> 
5471 6-[(2-carboxy-2-thiophen-3-yl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo
xylic acid
20823 disodium
6-[(2-carboxylato-2-thiophen-3-yl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-c
arboxylate
36921 (2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-yl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0
]heptane-2-carboxylic acid
104961 (2S,5R,6R)-6-[(2-carboxy-2-thiophen-3-yl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept
ane-2-carboxylic acid
161632 disodium
(2R,5R,6R)-6-[(2-carboxylato-2-thiophen-3-yl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]
heptane-2-carboxylate
161633 (2R,5R,6R)-6-[(2-carboxy-2-thiophen-3-yl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept
ane-2-carboxylic acid

internal high similarity DBLink | Rows returned: 0

active | Cluster 3276 | Additional Members: 16 | Rows returned: 1
SPE01500448 0.459459459459459

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