Description of the fields in the Synthetically Accessible Virtual Inventory (SAVI) product SD file.

Field name (Label)

Type

Description

SAVI_BUILDING_BLOCK_A_SIGMA_STRUCTURE_ID

Integer

Sigma Aldrich catalog number of the first ractant

SAVI_BUILDING_BLOCK_A_SMILES

Text

SMILES representation of the first reactant

SAVI_BUILDING_BLOCK_A_INCHI

Text

The IUPAC International Chemical Identifier (InChI) of the first reactant

SAVI_BUILDING_BLOCK_A_INCHIKEY

Text

Hashed key of the IUPAC International Chemical Identifier (InChI) of the first reactant

SAVI_BUILDING_BLOCK_A_ORDER_LINK

Text

URL of the Sigma Aldrich Web catalog page pertaining to the first reactant

SAVI_BUILDING_BLOCK_B_SIGMA_STRUCTURE_ID

Integer

Sigma Aldrich catalog number of the second ractant

SAVI_BUILDING_BLOCK_B_SMILES

Text

SMILES representation of the second reactant

SAVI_BUILDING_BLOCK_B_INCHI

Text

The IUPAC International Chemical Identifier (InChI) of the second reactant

SAVI_BUILDING_BLOCK_B_INCHIKEY

Text

Hashed key of the IUPAC International Chemical Identifier (InChI) of the second reactant

SAVI_BUILDING_BLOCK_B_ORDER_LINK

Text

URL of the Sigma Aldrich Web catalog page pertaining to the second reactant

SAVI_BUILDING_BLOCK_A_PROTECTION_NEEDED

0(No)/1(Yes)

Indicates whether a chemical protection of the first reactant needed in the context of proposed reaction

SAVI_BUILDING_BLOCK_A_PROTECTED

0(No)/1(Yes)

Indicates whether the proposed first reactant is already protected in the context of the proposed reaction

SAVI_BUILDING_BLOCK_B_PROTECTION_NEEDED

0(No)/1(Yes)

Indicates whether a chemical protection of the second reactant needed in the context of proposed reaction

SAVI_BUILDING_BLOCK_B_PROTECTED

0(No)/1(Yes)

Indicates whether the proposed second reactant is already protected in the context of the proposed reaction

SAVI_REACTION

Text

Name of the proposed reaction

SAVI_REACTION_ID

Integer

Internal unique identifier of the proposed reaction

SAVI_REACTION_CONDITIONS

Text

Reaction conditions from the transform source based on a fixed set of keywords

SAVI_REACTION_ACTUAL_CONDITIONS

Text

Expanded free-form description of reaction conditions from the transform source

SAVI_REACTION_WARNINGS

Text

Reaction warnings from the transform source

SAVI_ESTIMATED_TOTAL_STARTING_MATERIAL_COST_PER_GRAM

Currency

Estimated total cost of the reagents for the proposed reaction based on the one gram amount

SAVI_ESTIMATED_TOTAL_STARTING_MATERIAL_COST_PER_MOL

Currency

Estimated total cost of the reagents for the proposed reaction based on the one mole amount

SAVI_LHASA_SCORE

Integer

Numerical value estimating the performance of the proposedreaction (higher number indicates better performance)

SAVI_PREDICTED_YIELD

Text

Predicted yield of the proposed reaction

E_BRUNS_WATSON_DEMERIT_SCORE

Integer

Numerical demerit assigned to a product indicating its potential to interfere with biological assays (higher number indicates problematic compound) (Bruns FB, Watson AW, J. Med. Chem. 2012, 55, 9763-9722)

E_BRUNS_WATSON_DEMERIT_COMPONENTS

Text

Breakdown of Bruns and Watson demerit

SAVI_PAINS_FILTER

Integer

PAINS (Pan Assay Interference Compounds) filter indicates the presence of patterns characteristic of promiscous compounds in the product. 0 - no filter matches, 1 - most common pattern match found, 2 - less common pattern match found, 3 - least common pattern match found (Baell et al., J. Med. Chem., 2010, 53 (7), 2719-2740)

SAVI_PAINS_FILTER_MATCH_NAME

Text

Name of the matches indicated by SAVI_PAINS_FILTER

E_RULE_OF_5_VIOLATIONS

Integer

Count of violated Lipinski Rule of 5 conditions in the product

E_RULE_OF_3_VIOLATIONS

Integer

Carr Rule of 3 violation count in the product (hydrogen donor count, hydrogen acceptor count, logp, weight/100, polar surface area, number of rotatable bonds over 3)

E_NHDONORS

Integer

Number of hydrogen bond donors in a product

E_NHACCEPTORS

Integer

Number of hydrogen bond acceptors in a product

E_WEIGHT

Real

Molecular weight of the product

E_HEAVY_ATOM_COUNT

Integer

Number of heavy atoms in the product

E_NROTBONDS

Integer

Number of rotatable bonds in the product

E_XLOGP2

Real

XLOGP value of the product calculated according to the version 2 algorithm published in R. Wang, Y. Gao, L. Lai, Persp. Drug Disc. Design 19, 2000, 47-66

E_XLOGP

Real

XLOGP value of the product calculated according to the algorithm published in R. Wang, Y. Fu, L.Lai J. Chem. Inf. Comput. Sci. 37, 1997, 615-621

E_FSP3

Real

Measure of carbon flatness - ratio of SP3 hybridized carbon atoms to the total number of carbon atoms

E_STEREO_COUNT

Text

Stereo descriptor counts for atom and bond stereochemistry (potential/set/unset counts for both, as a vector with six elements)

E_BENZENOID_INDEX

Real

Ratio of the benzene ESSSR ring count to the total aromatic ESSSR ring count in the product

E_FORMULA

Text

Chemical formula of the product

GENOTOXIC_ALERTS(*)

Text

Alert for potentially genotoxic groups

COMPLEXITY(*)

Real

Ensemble complexity according to modified Bertz/Hendrickson algorithm (Hendrickson, J. et al., J. Chem. Inf. Model 27, 1987, 63-67)

Topological Polar Surface Area

Real

Calculated topological polar surface area of the product

SMILES

Text

SMILES representation of the product

E_INCHI

Text

The IUPAC International Chemical Identifier (InChI) of the product

E_INCHIKEY

Text

Hashed key of the IUPAC International Chemical Identifier (InChI) of the product

SAVI_PUBCHEM_STEREO_CID_MATCH

Text

CID of the product if a match is found in PubChem based on a stereo-sensitive hashcode lookup

SAVI_PUBCHEM_TAUTO_CID_MATCH

Real

CID of the product if a match is found in PubChem based on a tautomer-sensitive hashcode lookup

E_CHARGED_GROUP_COUNT

Text

Two numbers representing the counts of positively and negatively charged groups in the product

E_HYDROGEN_BOND_CENTER_COUNT

Integer

Number of heavy atoms in the product that can act as hydrogen donor or acceptor

SAVI_RING_COUNT

Integer

Total number of rings in the product

SAVI_RING_COUNT_CHANGE

Integer

This number is calculated by subtracting combined ring counts of reactants from the number of rings in a product

SAVI_ALIRING_COUNT

Integer

Total number of aliphatic rings in the product

SAVI_ALIRING_COUNT_CHANGE

Integer

This number is calculated by subtracting combined aliphatic ring counts of reactants from the number of aliphatic rings in a product

SAVI_ARORING_COUNT

Integer

Total number of aromatic rings in the product

SAVI_ARORING_COUNT_CHANGE

Integer

This number is calculated by subtracting combined aromatic ring counts of reactants from the number of aromatic rings in a product

 

(*) These properties are not present in the current (610k) download file but will be available in subsequent releases.