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: ASNBTYQXSJHIRN (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
24849537

Double-bond stereo

18 of 28 defined stereocentres - 18/28 defined
InChI=1/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)73(58(47-88)110-77)113-79-71(103)75(65(97)56(45-86)108-79)114-76-62(83-51(4)90)66(98)72(57(46-87)109-76)112-78-69(101)67(99)64(96)59(111-78)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h19-20,39,41,52-59,61-79,85-88,91-93,95-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/b20-19-,41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67-,68+,69?,70?,71?,72+,73+,74?,75-,76-,77+,78-,79-,81+/m0/s1
C81H145N3O311657.01951100
113384470

Double-bond stereo

28 of 28 defined stereocentres - 28/28 defined
InChI=1/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)73(58(47-88)110-77)113-79-71(103)75(65(97)56(45-86)108-79)114-76-62(83-51(4)90)66(98)72(57(46-87)109-76)112-78-69(101)67(99)64(96)59(111-78)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h19-20,39,41,52-59,61-79,85-88,91-93,95-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/b20-19-,41-39+/t52-,53+,54-,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66+,67-,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78-,79-,81+/m0/s1
C81H145N3O311657.01951100

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