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 3 results

Search term: FCLHCBFNPCXCMQ (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
35032142

Double-bond stereo

32 of 34 defined stereocentres - 32/34 defined
InChI=1/C85H147N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h20-21,32,34,49-59,61-81,89-94,98-101,103-111H,6-19,22-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b21-20-,34-32+/t49-,50+,51-,52+,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-,80+,81+,84-,85+/m1/s1
C85H147N3O391835.07343300
59696471

Double-bond stereo

32 of 34 defined stereocentres - 32/34 defined
InChI=1/C85H147N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h20-21,32,34,49-59,61-81,89-94,98-101,103-111H,6-19,22-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b21-20+,34-32+/t49-,50+,51-,52+,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-,80+,81+,84-,85+/m1/s1
C85H147N3O391835.07341100
76003939

Double-bond stereo

32 of 34 defined stereocentres - 32/34 defined
InChI=1/C85H147N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h20-21,32,34,49-59,61-81,89-94,98-101,103-111H,6-19,22-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b21-20-,34-32u/t49-,50+,51-,52+,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-,80+,81+,84-,85+/m1/s1
C85H147N3O391835.07341100

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