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 8 results

Search term: KTMUAIZWYIXNJC (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
35032182

Double-bond stereo

22 of 24 defined stereocentres - 22/24 defined
InChI=1/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37+/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1
C76H135N3O291554.88783500
59696493

Double-bond stereo

22 of 24 defined stereocentres - 22/24 defined
InChI=1/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19+,39-37+/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1
C76H135N3O291554.88781100
76003869

Double-bond stereo

22 of 24 defined stereocentres - 22/24 defined
InChI=1/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37+/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1
C76H135N3O291554.88781100
76003942

Double-bond stereo

21 of 24 defined stereocentres - 21/24 defined
InChI=1/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37u/t50-,51+,52-,53-,54?,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1
C76H135N3O291554.88781100
113383764

Double-bond stereo

24 of 24 defined stereocentres - 24/24 defined
InChI=1/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37+/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,75+,76-/m0/s1
C76H135N3O291554.88781100
16744916

Double-bond stereo

21 of 24 defined stereocentres - 21/24 defined
InChI=1/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37+/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65?,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1
C76H135N3O291554.88781100
24848800

Double-bond stereo

16 of 24 defined stereocentres - 16/24 defined
InChI=1/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37+/t50-,51+,52?,53?,54+,55?,56+,57?,59+,60+,61+,62-,63+,64+,65?,66?,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1
C76H135N3O291554.88781100

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