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 2 results

Search term: KMBIYPMGRFQUNL (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9564233

Double-bond stereo

37 of 37 defined stereocentres - 37/37 defined
InChI=1/C91H154O28/c1-51-26-32-69(116-90-88(108-18)86(106-16)77(96)49-110-90)42-63-22-20-24-65(114-63)44-73(104-14)40-62(92)41-74(93)58(8)84(60(10)82(100)53(3)30-34-67-45-71(102-12)38-55(5)112-67)118-80(98)36-28-52(2)27-33-70(117-91-89(109-19)87(107-17)78(97)50-111-91)43-64-23-21-25-66(115-64)47-79(105-15)57(7)75(94)48-76(95)59(9)85(119-81(99)37-29-51)61(11)83(101)54(4)31-35-68-46-72(103-13)39-56(6)113-68/h20-23,26-29,36-37,53-79,82-97,100-101H,24-25,30-35,38-50H2,1-19H3/b36-28-,37-29+,51-26+,52-27+/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+/m0/s1
C91H154O281696.179662100
10480582

Double-bond stereo

37 of 37 defined stereocentres - 37/37 defined
InChI=1/C91H154O28/c1-51-26-32-69(116-90-88(108-18)86(106-16)77(96)49-110-90)42-63-22-20-24-65(114-63)44-73(104-14)40-62(92)41-74(93)58(8)84(60(10)82(100)53(3)30-34-67-45-71(102-12)38-55(5)112-67)118-80(98)36-28-52(2)27-33-70(117-91-89(109-19)87(107-17)78(97)50-111-91)43-64-23-21-25-66(115-64)47-79(105-15)57(7)75(94)48-76(95)59(9)85(119-81(99)37-29-51)61(11)83(101)54(4)31-35-68-46-72(103-13)39-56(6)113-68/h20-23,26-29,36-37,53-79,82-97,100-101H,24-25,30-35,38-50H2,1-19H3/b36-28+,37-29+,51-26+,52-27+/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77-,78-,79-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+/m0/s1
C91H154O281696.17972200

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