Matches any text strings used to describe a molecule.
Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 4 results

Search term: YATVXQQJLKIPSI (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
411938

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C14H18N6O.C10H13N5O4.C8H11N3O3S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);3,6-8,16H,2,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t8-,10+;6-,7+,8+;6-,7+/m100/s1
C32H42N14O8S783.8378199999993300
140918

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C14H18N6O.C10H13N5O4.C8H11N3O3S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);3,6-8,16H,2,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t8-,10?;6-,7+,8+;6-,7+/m000/s1
C32H42N14O8S783.8378199999992200
21106400

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C14H18N6O.C10H13N5O4.C8H11N3O3S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);3,6-8,16H,2,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t8-,10+;6-,7+,8+;6-,7+/m101/s1
C32H42N14O8S782.82991100

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