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: VDUMJXOPEWLCJX (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
20564941

Double-bond stereo

30 of 30 defined stereocentres - 30/30 defined
InChI=1/C118H152ClN21O40/c1-53(2)16-12-13-21-81(152)126-76(49-80(122)151)106(165)140-92-98(100(123)159)179-116(175)91(65-32-43-77(150)71(119)48-65)139-101(160)55(5)125-104(163)74(46-54(3)4)127-82(153)50-124-107(166)86(60-22-33-66(146)34-23-60)135-110(169)85(58(8)145)133-112(171)88(64-30-41-70(42-31-64)176-118-99(96(157)94(155)79(52-142)178-118)180-117-97(158)95(156)93(154)78(51-141)177-117)134-103(162)72(19-14-44-120)128-105(164)75(47-59-17-10-9-11-18-59)130-108(167)83(56(6)143)132-113(172)89(62-26-37-68(148)38-27-62)137-114(173)90(63-28-39-69(149)40-29-63)136-109(168)84(57(7)144)131-102(161)73(20-15-45-121)129-111(170)87(138-115(92)174)61-24-35-67(147)36-25-61/h9-13,16-18,21-43,48,53-58,72-76,78-79,83-99,117-118,141-150,154-158H,14-15,19-20,44-47,49-52,120-121H2,1-8H3,(H2,122,151)(H2,123,159)(H,124,166)(H,125,163)(H,126,152)(H,127,153)(H,128,164)(H,129,170)(H,130,167)(H,131,161)(H,132,172)(H,133,171)(H,134,162)(H,135,169)(H,136,168)(H,137,173)(H,138,174)(H,139,160)(H,140,165)/b16-12+,21-13+/t55-,56-,57-,58-,72-,73-,74+,75+,76+,78-,79-,83+,84-,85-,86+,87-,88+,89-,90+,91+,92+,93-,94-,95+,96+,97+,98+,99+,117-,118+/m1/s1
C118H152ClN21O402540.039179999991100
20565145

Double-bond stereo

30 of 30 defined stereocentres - 30/30 defined
InChI=1/C118H152ClN21O40/c1-53(2)16-12-13-21-81(152)126-76(49-80(122)151)106(165)140-92-98(100(123)159)179-116(175)91(65-32-43-77(150)71(119)48-65)139-101(160)55(5)125-104(163)74(46-54(3)4)127-82(153)50-124-107(166)86(60-22-33-66(146)34-23-60)135-110(169)85(58(8)145)133-112(171)88(64-30-41-70(42-31-64)176-118-99(96(157)94(155)79(52-142)178-118)180-117-97(158)95(156)93(154)78(51-141)177-117)134-103(162)72(19-14-44-120)128-105(164)75(47-59-17-10-9-11-18-59)130-108(167)83(56(6)143)132-113(172)89(62-26-37-68(148)38-27-62)137-114(173)90(63-28-39-69(149)40-29-63)136-109(168)84(57(7)144)131-102(161)73(20-15-45-121)129-111(170)87(138-115(92)174)61-24-35-67(147)36-25-61/h9-13,16-18,21-43,48,53-58,72-76,78-79,83-99,117-118,141-150,154-158H,14-15,19-20,44-47,49-52,120-121H2,1-8H3,(H2,122,151)(H2,123,159)(H,124,166)(H,125,163)(H,126,152)(H,127,153)(H,128,164)(H,129,170)(H,130,167)(H,131,161)(H,132,172)(H,133,171)(H,134,162)(H,135,169)(H,136,168)(H,137,173)(H,138,174)(H,139,160)(H,140,165)/b16-12+,21-13-/t55-,56-,57-,58-,72-,73-,74+,75+,76+,78-,79-,83+,84-,85-,86+,87-,88+,89-,90+,91+,92+,93-,94-,95+,96+,97+,98+,99+,117-,118+/m1/s1
C118H152ClN21O402540.039179999991100

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