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 7 results

Search term: LWKAIUDCOYXKLE (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
16744877

Double-bond stereo

26 of 28 defined stereocentres - 26/28 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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(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
C81H145N3O311657.01953200
24848841

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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(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
59651470

Double-bond stereo

27 of 28 defined stereocentres - 27/28 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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(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
C81H145N3O311657.01951200
59696986

Double-bond stereo

26 of 28 defined stereocentres - 26/28 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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(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
76003835

Double-bond stereo

27 of 28 defined stereocentres - 27/28 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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(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
113383794

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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(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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