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: CKIJDBDQGBFBFJ (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
32815534

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C48H69N13O11S2/c1-26(2)39-45(71)58-33(22-36(49)63)42(68)59-34(46(72)61-19-9-13-35(61)44(70)56-30(12-8-18-53-47(51)52)40(66)54-24-37(50)64)25-73-74-48(3,4)23-38(65)55-31(21-28-14-16-29(62)17-15-28)41(67)57-32(43(69)60-39)20-27-10-6-5-7-11-27/h5-7,10-11,14-17,26,30-35,39,62H,8-9,12-13,18-25H2,1-4H3,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)(H4,51,52,53)/t30-,31+,32+,33+,34+,35+,39+/m1/s1
C48H69N13O11S21068.2729900
2339124

0 of 7 defined stereocentres - 0/7 defined
InChI=1/C48H69N13O11S2/c1-26(2)39-45(71)58-33(22-36(49)63)42(68)59-34(46(72)61-19-9-13-35(61)44(70)56-30(12-8-18-53-47(51)52)40(66)54-24-37(50)64)25-73-74-48(3,4)23-38(65)55-31(21-28-14-16-29(62)17-15-28)41(67)57-32(43(69)60-39)20-27-10-6-5-7-11-27/h5-7,10-11,14-17,26,30-35,39,62H,8-9,12-13,18-25H2,1-4H3,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)(H4,51,52,53)
C48H69N13O11S21068.271965300
23210957

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C48H69N13O11S2/c1-26(2)39-45(71)58-33(22-36(49)63)42(68)59-34(46(72)61-19-9-13-35(61)44(70)56-30(12-8-18-53-47(51)52)40(66)54-24-37(50)64)25-73-74-48(3,4)23-38(65)55-31(21-28-14-16-29(62)17-15-28)41(67)57-32(43(69)60-39)20-27-10-6-5-7-11-27/h5-7,10-11,14-17,26,30-35,39,62H,8-9,12-13,18-25H2,1-4H3,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)(H4,51,52,53)/t30-,31+,32-,33-,34-,35+,39+/m1/s1
C48H69N13O11S21068.2722200
23211035

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C48H69N13O11S2/c1-26(2)39-45(71)58-33(22-36(49)63)42(68)59-34(46(72)61-19-9-13-35(61)44(70)56-30(12-8-18-53-47(51)52)40(66)54-24-37(50)64)25-73-74-48(3,4)23-38(65)55-31(21-28-14-16-29(62)17-15-28)41(67)57-32(43(69)60-39)20-27-10-6-5-7-11-27/h5-7,10-11,14-17,26,30-35,39,62H,8-9,12-13,18-25H2,1-4H3,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)(H4,51,52,53)/t30-,31-,32+,33+,34+,35-,39-/m0/s1
C48H69N13O11S21068.2722200

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