$D<"$RXNID">
_V<CASREACT Reaction Registry Number>
_B<CASREACT Reaction ID>
_N<WHITE0>
_P<>
_M<ID, Lookup, Common, System>
_C<CASREACT datatype>
TS<199610101906.21>
|
$D<"$NAM">
_V<Name>
_B<Name>
_N<WHITE0 UPCASE NOPUNCT>
_P<>
_S<Name of this reaction>
_D<Name of this reaction>
_M<System, Name, Lookup, Common>
TS<199610101906.21>
|
$D<"$FPG">
_V<"FP generation;Source;Version;Input;Parameters">
_B<"FPG/id;FPG/src;FPG/ver;FPG/in;FPG/parm">
_N<";;;;">
_S<Information about fingerprint generation>
_D<"FP runid;FP source;FP version;FP input;FP parameters">
_M<System>
TS<199610101906.21>
|
$D<"$GRF">
_V<Graph>
_B<Graph>
_N<GRAPH READONLY>
_P<>
_S<SMILES of the oxidation-state-free molecular graph>
_D<SMILES of the oxidation-state-free molecular graph.  This identifier is ambiguous among tautomers>
_M<System, Lookup, Common>
TS<199610101906.21>
|
$D<"$SMI">
_V<SMILES>
_B<SMILES>
_N<USMILES MAKEGRAPH>
_P<*>
_S<SMILES notation, primary identifier in the Daylight system>
_D<The uniquified SMILES notation is the primary key to all data>
_M<System, Structure, Lookup, Common>
TS<199610101906.21>
|
$D<FP>
_V<"Fingerprint;Obits;Oset;Nbits;Nset;Type;Run ID">
_B<"FP;FP/obits;FP/oset;FP/nbits;FP/nset;FP/type;FP/id">
_N<"BINARY;NUMERIC;NUMERIC;NUMERIC;NUMERIC;NUMERIC;">
_P<"*;*;*;*;*;;">
_S<Fingerprint>
_M<System>
TS<199610101906.21>
|
$D<ISM>
_V<Isomer>
_B<Isomer>
_N<"ASMILES MAKERXNMOL $RMOL,$AMOL,$PMOL">
_P<*>
_S<Isomeric SMILES as non-identifier.>
_D<Isomeric SMILES: A uniquified isomeric SMILES notation includes chirality structural isomerism, and isotopism.  See the Daylight Software Manual for a complete description.>
_M<System,Structure,Common>
TS<199610101906.21>
|
$D<2D>
_V<"2D-coord;Comment">
_B<"2D/coord;2D/comment">
_P<";">
_N<NUMERIC SMILES_NTUPLE 2>
_S<(X,Y) coordinates for 2-dimensional depiction>
_D<(X,Y) coordinates for 2-dimensional depiction>
_M<System>
TS<199610101906.21>
|
$D<XFP>
_V<"Reaction Xor Fingerprint;Obits;Oset;Nbits;Nset;Type;Run ID">
_B<"XFP;XFP/obits;XFP/oset;XFP/nbits;XFP/nset;XFP/type;XFP/id">
_N<"BINARY;NUMERIC;NUMERIC;NUMERIC;NUMERIC;NUMERIC;">
_P<";;;;;;">
_S<XOR Fingerprint>
_M<System>
TS<199610101906.21>
|
$D<YIELD>
_V<"Product RN;Percent Reaction Yield">
_B<"Product;% Yield">
_N<CASNUM,NUMERIC>
_P<>
_M<Common>
TS<199610101906.21>
|
$D<CAN>
_V<CAS Document Accession Number>
_B<Document>
_N<WHITE0 UPCASE>
_P<>
_S<Docment in CA containing this reaction>
_D<Docment in CA containing this reaction>
_M<System, Document, Lookup, Common>
TS<199610101906.21>
|
$D<COMPRN>
_V<Component CAS RN values>
_B<CRN>
_N<CASNUM PART_NTUPLE 1>
_P<>
_S<comma delimited component RNs describing each component>
_D<comma delimited component RNs describing each component>
_M<System, CRN, Lookup, Common>
TS<199610101906.21>
|
$D<ROLE>
_V<Component role values>
_B<ROLE>
_N<WHITE0 PART_NTUPLE 1>
_P<>
_S<comma delimited component roles>
_D<comma delimited component roles>
_M<System, CRN, Lookup, Common>
TS<199610101906.21>
|
$D<MCOMPRN>
_V<"multi-component-RN; component-RN; stiochiometry">
_B<CRN definition>
_N<CASNUM,CASNUM,NUMERIC>
_P<>
_S<"multi-component definition - repeating: multi-component RN; CRN; stiochiometry">
_D<"multi-component definition - repeating: multi-component RN; CRN; stiochiometry">
_M<System, CRN, Lookup, Common>
TS<199610101906.21>
|
$D<STAGE>
_V<"stage;multi-component-RN;stiochiometry;role">
_B<"stage;multi-component-RN;stiochiometry;role">
_N<"NUMERIC;CASNUM;WHITE1">
_P<>
_S<"reaction stages definition - repeating: stage; multi-component RN;stiochiometry">
_D<"reaction stages definition - repeating: stage; multi-component RN;stiochiometry">
_M<System, CRN, Lookup, Common>
TS<199610101906.21>
|
$D<NUM>
_V<"reaction number in document">
_B<"reaction number">
_N<NUMERIC>
_P<>
_S<"reaction number in document">
_D<"reaction number in document">
_M<System, Lookup, Common>
TS<199610101906.21>
|
$D<SEQ>
_V<"reaction sequence per reaction number">
_B<"reaction sequence">
_N<NUMERIC>
_P<>
_S<"reaction sequence in document">
_D<"reaction sequence in document">
_M<System, Lookup, Common>
TS<199610101906.21>
|
$D<NOTES>
_V<Reaction descriptive text>
_B<Rxn txt>
_N<WHITE1>
_P<>
_M<Common>
_C<CASREACT reaction comments>
TS<199610101906.21>
|
$D<"$RMOL">
_V<Reactant>
_B<Reactant>
_N<USMILES_ANY>
_P<>
_S<Reactant molecules>
_D<Reactant molecules.>
_M<System, Structure, Lookup>
TS<199610101906.21>
|
$D<"$AMOL">
_V<Agent>
_B<Agent>
_N<USMILES_ANY>
_P<>
_S<Agent molecules>
_D<Agent molecules.>
_M<System, Lookup, Structure>
TS<199610101906.21>
|
$D<"$PMOL">
_V<Product>
_B<Product>
_N<USMILES_ANY>
_P<>
_S<Product molecules>
_D<Product molecules.>
_M<System, Lookup, Structure>
TS<199610101906.21>
|
$D<TS>
_V<Timestamp>
_B<Timestamp>
_N<READONLY>
_S<Time & date of last THOR tree modification (used internally)>
_D<Time & date of last THOR tree modification (used internally)>
_M<System>
TS<199610101906.21>
|