2010-07-30T21:24:57Zhttp://info-uri.info/registry/OAIHandler

info:inchi/2007-10-18

inchi Namespace for IUPAC International Chemical Identifiers (InChI) 2007-02-19 IUPAC IUPAC Secretariat, P.O. Box 13757, Research Triangle Park, NC 27709 http://www.iupac.org/ IUPAC Secretariat secretariat@iupac.org +1-919-485-8704 An InChI identifier may contain the following characters: A-Z a-z 0-9 ()*+,-./;=?@ i.e. 26 uppercase ("A-Z") and 26 lowercase English letters ("a-z") , 10 digits ("0-9"), and 12 punctuation characters ("()*+,-./;=?@"). An InChI identifier does not contain whitespace characters. The only character in an InChI identifier that needs to be %-encoded within an "info" URI is the "?" character which should be %-encoded as "%3F", i.e. all instances of "?" should be replaced by the string "%3F". An InChIKey identifier may contain the following characters: A-Z - i.e. 26 uppercase English letters ("A-Z") and one punctuation character ("-"). An InChIKey identifier does not contain whitespace characters. Note in the examples given below that each InChI identifier is followed by its corresponding InChIKey identifier. http://iupac.org/inchi/ InChI and InChIkey identifiers are case-sensitive. For information on comparing InChI identifiers see http://wwmm.ch.cam.ac.uk/inchifaq/#Comparing%20InChIs http://iupac.org/inchi/ InChI=1/H20/h1H2/p-1 info:inchi/InChI=1/H20/h1H2/p-1 InChIKey=PPJWSANORHMICG-REWHXWOFAJ info:inchi/InChIKey=PPJWSANORHMICG-REWHXWOFAJ InChI=1/C2H4O2/C1-2(3)4/h1H3,(H,3,4)/p-1 info:inchi/InChI=1/C2H4O2/C1-2(3)4/h1H3,(H,3,4)/p-1 InChIKey=KXTGNRBFOXOJFU-XTZPMQCDAN info:inchi/InChIKey=KXTGNRBFOXOJFU-XTZPMQCDAN InChI=1/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9) 53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48) 27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33 -11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37 ,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t 9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+, 24+,25+,26+,27-,28-,29-,31-/m0/s1/f/h32-33,49H info:inchi/InChI=1/C31H52N2O23/c1-9-18(43)21(46)22( 47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)5 4-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4- 13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9, 12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39) (H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,2 1+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1/f/h32- 33,49H InChIKey=LAQPKDLYOBZWBT-UWVXTVNBDU info:inchi/InChIKey=LAQPKDLYOBZWBT-UWVXTVNBDU An InChI (IUPAC International Chemical Identifier) is a string of characters capable of uniquely representing a chemical substance. The identifier is a string of unique characters of indefinite length generated by a publicly available algorithm (http://iupac.org/inchi/). It can be used for both public and private databases of chemical structures. It is extensible and is a non-proprietary identifier which can be used in both printed and electronic databases. The InChI is comprised of a number of layers, depending on the level of detail known about a particular chemical structure. InChIKey is a fixed-length (25-character) condensed digital representation of the InChI. It consists of a 14-character first block that encodes the molecular skeleton (connectivity); an 8-character second block that encodes proton positions (tautomers), stereochemistry, isotopes, and the reconnected layer; a flag character, indicating the InChI version and the presence/absence of a fixed H layer, isotopes, and stereochemistry; and a final check character. http://iupac.org/inchi/ No service mechanism declared.