Field Specifications

General Organic Synthesis

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Total 82 fields

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General Organic Synthesis module 9 groups Total 82 fields

General Organic Synthesis Fields

General organic synthesis fields apply to all reactions and form the base layer for photochemical and electrochemical synthesis. Photo- and electro-specific fields only add modality-specific information; they do not replace core fields such as reactants, products, solvents, temperature, time, and atmosphere.

Field-level filter

1.1 Reaction Identity and Basic Outcomes

Defines reaction inputs, target products, and overall outcomes; these are core fields for retrosynthesis prediction, substrate-scope expansion, and yield modeling.

RequiredEnumeration

DescriptionCategory describing the principal energy input or driving mechanism of the reaction. Reactions driven solely by thermal energy are recorded as thermal.

Optionsthermal / photochemical / electrochemical / photo_thermal / electro_thermal / photo_electrochemical / photo_electro_thermal

Example thermal

RequiredText / standardized SMILES

DescriptionStandardized SMILES for reaction substrates. The limiting reagent is listed first; multiple reactants are separated by an ASCII period (.).

Example CCO.Brc1ccccc1.O=C=O

RequiredText / equiv

Multi-value supportSupports multiple values separated with ";", aligned with reactants_smiles

DescriptionAmount-of-substance ratio of each reactant relative to the limiting reagent. Values correspond one-to-one with reactants_smiles, and the normalized equivalent of the limiting reagent is 1.

Example 1;1.2;2.0

RequiredText / standardized SMILES

DescriptionStandardized non-stereochemical SMILES for the target product, excluding stereochemical markers such as @, @@, /, and \.

Example CCOc1ccccc1

RequiredNumeric / %

DescriptionNumeric yield of the target product, expressed as a percentage from 0 to 100; the data cell excludes the percent sign. This field and target_product_yield_qualitative are both template columns, and at least one must contain a valid value in each record.

Example 82

RequiredEnumeration

DescriptionStandardized qualitative category for target-product formation or reaction outcome when the source does not report a numeric yield. This field and target_product_yield_percent are both template columns, and at least one must contain a valid value in each record.

Optionstrace / poor / low / quantitative / not_detected / no_product / not_isolated / no_reaction / no_conversion / decomposition / complex_mixture / starting_material_recovered

Example trace

RecommendedEnumeration

DescriptionMethod used to determine or quantify the target-product yield.

Optionsisolated / GC / NMR / HPLC / LC-MS / crude_NMR

Example isolated

RecommendedNumeric / mmol

DescriptionAmount of the limiting reagent.

Example 0.20

1.2 Main Reaction Conditions

Records solvent, temperature, time, and atmosphere for the main reaction stage.

RequiredText / standardized SMILES

DescriptionStandardized SMILES for the added solvent constituting the largest proportion of the main reaction medium. Leave blank only when the source explicitly confirms neat or solvent-free conditions; a blank must not represent an unreported or unknown solvent.

Example CC#N

RequiredNumeric / °C

DescriptionStandardized set temperature for the main reaction stage. Room temperature (rt, room temperature, or ambient temperature) is normalized to 25 °C; an explicit temperature interval is represented by the arithmetic mean of its bounds. The data cell contains only the numeric Celsius value.

Example 80

RequiredNumeric / h

DescriptionStandardized duration of the main reaction stage in hours. An explicit time interval is represented by the arithmetic mean of its bounds; descriptions without definite numeric bounds are not converted to numeric values.

Example 12

RecommendedEnumeration

DescriptionAmbient atmosphere above the reaction mixture or within the apparatus, excluding gaseous substances that participate as reactants.

Optionsair / N2 / Ar / O2 / H2 / CO / CO2 / vacuum / unknown

Example N2

RecommendedNumeric / mL

DescriptionMain solvent volume.

Example 2.0

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionStandardized SMILES for other components in a mixed solvent.

Example O;c1ccccc1

RecommendedText / mL

Multi-value supportSupports multiple values separated with ";", in the same order as solvent_2_smiles

DescriptionVolumes of other components in a mixed solvent.

Example 0.5;1.0

RecommendedNumeric / atm

DescriptionAbsolute pressure during the main reaction stage in standard atmospheres; ambient-pressure conditions are represented as 1.

Example 10

1.3 Data Source and Data Quality

Records the source, responsible data-collection party, and citation information to support provenance and quality assessment.

RecommendedText / DOI, patent number, or database identifier

DescriptionDOI, patent number, database identifier, or other source reference.

Example 10.1021/jacs.xxxxx

RecommendedText

DescriptionInternal experiment identifier.

Example EXP-2026-0419-001

RecommendedText

DescriptionUnique identifier of the data collector or experimental operator.

Example Johnee

RecommendedText / yyyymmdd

DescriptionCreation date of the structured data record.

Example 20260419

RecommendedEnumeration

DescriptionSource type of the reaction record.

Optionsliterature / patent / experiment / database / model_prediction / other / unknown

Example literature

1.4 Catalyst Setup

Records general catalytic systems. Photocatalysts are represented by dedicated fields in the photochemical module; cooperative photo/metal catalytic systems may use both this category and the photocatalyst category.

RecommendedEnumeration

Multi-value supportSupports multiple values separated with ";"

DescriptionFunctional category of the catalytic system; multiple values are supported. Acid-catalyzed systems are classified as acid_catalyst, and all applicable categories are recorded for cooperative or dual catalysis.

Optionstransition_metal_catalyst / organocatalyst / acid_catalyst / phase_transfer_catalyst / heterogeneous_catalyst / biocatalyst / photocatalyst / none / unknown

Example photocatalyst;transition_metal_catalyst

RecommendedText / standardized name

Multi-value supportSupports multiple values separated with ";"

DescriptionChemical symbol of the metal element in the catalytically active center. Metal precursors and preformed metal complexes are represented by metal_source_name and metal_complex_smiles, respectively.

OptionsPd / Ni / Cu / Ru / Ir / Rh / Fe / Co / Mn / Au / Ag / Pt / Zn / Ti / V / Cr / Mo / W / Sn / In / Bi / Sc / Y / La / Ce

Example Ni;Cu

RecommendedText / standardized name

Multi-value supportSupports multiple values separated with ";", aligned with metal_catalyst_name

DescriptionMetal source or metal precursor.

Example NiCl2·glyme;CuI

RecommendedText / mol%

Multi-value supportSupports multiple values separated with ";", in the same order as metal_source_name

DescriptionMetal source loading.

Example 5;10

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionOverall standardized SMILES for a preformed metal–ligand complex or organometallic catalyst. Use when the metal and ligand are charged as one complex representable by a single SMILES; do not duplicate the same substance in metal_source_name or ligand_smiles.

Example CC1(C)[N+]2=CC3=CC(C(C)(C)C)=CC(C(C)(C)C)=C3O[Co2]42OC5=C(C(C)(C)C)C=C(C(C)(C)C)C=C5C=[N+]4C1(C)C

RecommendedText / mol%

Multi-value supportSupports multiple values separated with ";", in the same order as metal_complex_smiles

DescriptionPreformed metal complex loading.

Example 5

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionAdded ligand structure.

Example P(c1ccccc1)(c1ccccc1)c1ccccc1

RecommendedText / mol%

Multi-value supportSupports multiple values separated with ";", in the same order as ligand_smiles

DescriptionLigand loading.

Example 10

RecommendedText / standardized SMILES

DescriptionSmall-molecule organocatalyst SMILES.

Example N1CCN(CC1)C(=O)c1ccccc1

RecommendedNumeric / mol%

DescriptionSmall-molecule organocatalyst loading.

Example 10

1.5 Bases, Acids, Redox Reagents, and Additives

Classify components into mutually exclusive roles according to their chemical function in the reaction, with each substance assigned to one role field. The acid category includes Brønsted and Lewis acids. Structurally defined bases, acids, oxidants, reductants, and other additives are represented by standardized SMILES; materials, mixtures, or structurally uncertain additives are represented by standardized names.

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionStandardized SMILES for bases.

Example [K+].[K+].[O-]C(=O)[O-];CCN(CC)CC

RecommendedText / equiv

Multi-value supportSupports multiple values separated with ";", in the same order as base_smiles

DescriptionBase amount.

Example 2.0;1.0

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionStandardized SMILES for acids, including Brønsted acids and Lewis acids.

Example O=C(O)C(F)(F)F;CC(=O)O

RecommendedText / equiv

Multi-value supportSupports multiple values separated with ";", in the same order as acid_smiles

DescriptionAcid amount, including Brønsted acids and Lewis acids.

Example 0.05;1.0

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionStandardized SMILES for oxidants.

Example OO

RecommendedText / equiv

Multi-value supportSupports multiple values separated with ";", in the same order as oxidant_smiles

DescriptionAmount-of-substance ratio of the oxidant relative to the limiting reagent. Leave blank for source records such as O2 or air that cannot be converted reliably to equivalents.

Example 1.5

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionStandardized SMILES for reductants.

Example [Zn];CC[SiH](CC)CC

RecommendedText / equiv

Multi-value supportSupports multiple values separated with ";", in the same order as reductant_smiles

DescriptionAmount-of-substance ratio of the reductant relative to the limiting reagent. Leave blank for source records such as H2 that cannot be converted reliably to equivalents.

Example 3.0;1.0

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionStandardized SMILES for other structurally defined additives. Use this for additives not classified as bases, acids, oxidants, or reductants but representable by a single SMILES.

Example NS(N)(=O)=O;[Li][Cl]

RecommendedText / equiv

Multi-value supportSupports multiple values separated with ";", in the same order as additive_smiles

DescriptionAmount of other structurally defined additives.

Example 0.1;0.5

RecommendedText / standardized name

Multi-value supportSupports multiple values separated with ";"

DescriptionNames of other additives that cannot be reliably represented as a single SMILES. Use this for materials, molecular sieves, mixtures, unknowns, or uncertain structures.

Options3A molecular sieves / 4A molecular sieves / 5A molecular sieves / silica gel / activated carbon / Celite

Example 4A molecular sieves

RecommendedText / mg

Multi-value supportSupports multiple values separated with ";", in the same order as additive_name

DescriptionAmount of other additives that cannot be reliably represented as a single SMILES, using mg as the unified unit.

Example 50

1.6 Non-Target Product Structures and Yields

Records explicitly reported non-target product structures and their quantitative or qualitative yields. This field group describes only the relation of a product to the study target and does not infer its origin, mechanism, or pathway.

RecommendedText / standardized SMILES

Multi-value supportSupports multiple values separated with ";"

DescriptionNon-target product structure.

Example c1ccccc1-c1ccccc1;c1ccccc1

RecommendedText / %

Multi-value supportSupports multiple values separated with ";", in the same order as non_target_product_smiles

DescriptionNumeric yield of a non-target product quantitatively reported by the source, expressed as a percentage. Qualitative descriptions such as trace or minor do not belong in this field; when non-target product formation is reported, at least this field or non_target_product_yield_qualitative must contain a valid value.

Example 12;5

RecommendedEnumeration / text

Multi-value supportSupports multiple values separated with ";", in the same order as non_target_product_smiles

DescriptionQualitative description of non-target product formation when the literature does not report an exact numeric yield for it. This field does not replace non_target_product_yield_percent; leave it blank when a clear numeric yield is reported, not reported, or cannot be determined.

Optionstrace / minor / low / moderate / major / detected / not_detected / not_isolated

Example trace;minor

1.7 Selectivity and Isomer Information

Records enantioselectivity, diastereoselectivity, and alkene geometric selectivity of the target product. ratio fields represent composition ratios, ratio_order fields specify term order, and descriptor or configuration fields identify the isomer class corresponding to the target product.

RecommendedText / isomeric SMILES

DescriptionIsomeric SMILES for the target product, retaining stereochemical or geometric markers required to define it and excluding structures of other isomers.

Example O[C@@H](C)c1ccccc1

RecommendedNumeric / %ee

DescriptionAbsolute enantiomeric excess of the target product, expressed as a percentage from 0 to 100. The data cell contains only the number and excludes percent signs, comparison operators, and direction signs; a source value of >99% ee is normalized to 99, and enantiomer direction denoted by a minus sign is not represented in this field.

Example 87

RecommendedEnumeration

DescriptionMethod used to determine the ee value.

Optionschiral-HPLC / chiral-GC / chiral-SFC / chiral-UPLC / derivatization-NMR / NMR-with-chiral-shift-reagent / unknown

Example chiral-HPLC

RecommendedEnumeration

DescriptionMethod used to assign the target-product enantiomer, chromatographic peak, or absolute configuration.

OptionsX-ray / VCD / ECD / Mosher / chemical-correlation / derivatization / literature-assignment / comparison-with-standard / chiral-HPLC-with-standard / chiral-GC-with-standard / optical-rotation-comparison / unknown

Example X-ray

RecommendedText / colon ratio

DescriptionDiastereomeric composition ratio of the target-product system, represented in colon-delimited form, such as 95:5 or 20:1.

Example 95:5

RecommendedText / recommended enumeration

DescriptionOrder of the diastereomers corresponding to terms in target_product_dr_ratio, such as anti/syn. cis/trans is limited to non-alkene relative configurations; alkene geometry is represented by target_product_ez_* fields.

Optionssyn/anti / anti/syn / cis/trans / trans/cis / endo/exo / exo/endo / alpha/beta / beta/alpha / unknown

Example syn/anti

RecommendedEnumeration

DescriptionDiastereomer class corresponding to the target product. Leave blank when the source is insufficient to determine a class such as syn or anti reliably.

Optionssyn / anti / cis / trans / endo / exo / unknown

Example syn

RecommendedEnumeration

DescriptionMethod used to determine the dr ratio.

Options1H-NMR / 13C-NMR / 19F-NMR / 31P-NMR / HPLC / UPLC / GC / LC-MS / GC-MS / isolated-products / unknown

Example 1H-NMR

RecommendedEnumeration

DescriptionMethod used to assign dr groups, relative configuration, or ordering.

OptionsNOESY / ROESY / coupling-constant-analysis / X-ray / chemical-correlation / derivatization / literature-assignment / NMR-assignment / unknown

Example NOESY

RecommendedText / colon ratio

DescriptionAlkene geometric isomer ratio, such as 95:5.

Example 95:5

RecommendedEnumeration

DescriptionConfiguration order on the two sides of the alkene geometric isomer ratio; cis/trans may be retained when used in the literature.

OptionsE/Z / Z/E / trans/cis / cis/trans / unknown

Example E/Z

RecommendedEnumeration

DescriptionAlkene geometric configuration corresponding to the target product.

OptionsE / Z / trans / cis / unknown

Example E

RecommendedEnumeration

DescriptionMethod used to determine the alkene geometric isomer ratio.

Options1H-NMR / 13C-NMR / 19F-NMR / 31P-NMR / HPLC / UPLC / GC / LC-MS / GC-MS / isolated-products / unknown

Example GC

RecommendedEnumeration

DescriptionMethod used to assign alkene geometry.

Optionscoupling-constant-analysis / NOE / NOESY / ROESY / X-ray / chemical-correlation / literature-assignment / comparison-with-standard / unknown

Example coupling-constant-analysis

1.8 Flow Chemistry Setup

Operating parameters for flow reactors and flow electrochemical or photochemical systems, applicable only to continuous-flow conditions.

Conditionally requiredNumeric / min

DescriptionNominal residence time of the reaction stream in the effective reaction zone; conditionally required when vessel_type is flow_reactor or flow_cell.

Example 105

Conditionally requiredNumeric / mL/min

DescriptionSum of the volumetric flow rates of all streams entering the reactor; conditionally required when vessel_type is flow_reactor or flow_cell.

Example 0.25

RecommendedNumeric / mL

DescriptionEffective volume of the flow reactor.

Example 5.0

RecommendedEnumeration

DescriptionReactor or tubing material.

OptionsPFA / PTFE / FEP / stainless_steel / Hastelloy / glass / quartz / silicon_carbide / PEEK / titanium

Example PFA

RecommendedNumeric / bar

DescriptionBack pressure or system pressure.

Example 10

RecommendedEnumeration

DescriptionPhase state of the flow system.

Optionshomogeneous_solution / gas_liquid / liquid_liquid / solid_liquid / packed_bed / segmented_flow / slurry_flow / droplet_flow / annular_flow / unknown

Example gas_liquid

RecommendedNumeric / mm

DescriptionChannel inner diameter or equivalent hydraulic diameter.

Example 1.0

RecommendedEnumeration

DescriptionFeed mixer type.

OptionsT-mixer / Y-mixer / static_mixer / micromixer / packed_mixer / split_and_recombine / herringbone / none / unknown

Example T-mixer

RecommendedEnumeration

DescriptionFlow reactor or flow mode; do not record photo/electro activation mode or flow phase state here.

Optionscoil_reactor / microreactor / packed_bed / falling_film / spinning_disc / continuous_stirred_tank / unknown

Example coil_reactor

1.9 Apparatus, Temperature Control, Stirring, and Procedure

Records vessel, sealing, temperature control, stirring, and complex addition or temperature-change procedures.

RecommendedEnumeration

DescriptionCategory of the physical vessel or reactor containing the reaction; electrolysis-cell subtype is represented by cell_type.

Optionsround_bottom_flask / sealed_tube / Schlenk_flask / pressure_vessel / autoclave / screw_cap_vial / crimp_cap_vial / test_tube / culture_tube / photoreactor / flow_reactor / flow_cell / glovebox_vial / bomb_reactor / carousel_reactor

Example Schlenk_flask

RecommendedEnumeration

DescriptionSealing method.

Optionsopen_reflux / open_air / septum / screw_cap / Teflon_sealed_cap / crimp_cap / autoclave_seal / sealed_tube / Schlenk_line / glove_box / parafilm

Example septum

RecommendedEnumeration

DescriptionTemperature-control device or method for the main reaction stage; this does not indicate reaction activation mode.

Optionsoil_bath / aluminum_block / heating_mantle / sand_bath / water_bath / ice_bath / ice_salt_bath / dry_ice_acetone_bath / cryogenic_bath / room_temperature / thermostat / heat_gun / hot_plate

Example oil_bath

RecommendedEnumeration

DescriptionStirring or mixing method.

Optionsmagnetic_stir_bar / overhead_stirrer / shaking / orbital_shaker / vortex / sonication / ball_milling / static / flow_mixing

Example magnetic_stir_bar

RecommendedNumeric / r/min

DescriptionStirring speed.

Example 800

RecommendedEnumeration

DescriptionWhether the procedure is a one-pot multistep operation.

Optionsyes / no

Example yes

RecommendedEnumeration

Multi-value supportSupports multiple values separated with ";"

DescriptionAddition mode for key components.

Optionsall_at_once / dropwise / syringe_pump / portionwise / sequential_addition / slow_addition / continuous_feed / cannula_transfer / inverse_addition

Example dropwise;portionwise

RecommendedText / standardized name

Multi-value supportSupports multiple values separated with ";", in the same order as addition_mode

DescriptionKey added components corresponding to addition_mode.

Example mCPBA;Et3N

RecommendedText / h

Multi-value supportSupports multiple values separated with ";", in the same order as addition_mode

DescriptionAddition duration.

Example 0.5;0.167

RecommendedText

DescriptionComplex procedure, with stages separated by ";" in the actual order.

Example 0 C, mCPBA dropwise 0.5 h; then Et3N portionwise 10 min; heat to 80 C for 12 h

RecommendedNumeric / °C

DescriptionInitial operating temperature before the main reaction stage, recorded only when it differs from temperature_C.

Example 0

RecommendedNumeric / h

DescriptionInitial-stage duration.

Example 0.5

RecommendedText

DescriptionExperimental observations or notes; does not replace structured fields.

Example solution turned dark brown; black precipitate formed

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