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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 6 results

Search term: VXNKUFHPWIHJDR (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
10278763

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28+,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1
C56H94N6O131059.3785500
26637353

Double-bond stereo

11 of 12 defined stereocentres - 11/12 defined
InChI=1/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28+,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49?/m0/s1
C56H94N6O131059.3783300
8278141

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28-,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1
C56H94N6O131059.3782100
34949829

Double-bond stereo

11 of 12 defined stereocentres - 11/12 defined
InChI=1/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28-,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49?/m0/s1
C56H94N6O131059.3781100
58139753

Double-bond stereo

11 of 12 defined stereocentres - 11/12 defined
InChI=1/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28-,45-31-/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49?/m0/s1
C56H94N6O131059.3781100
78439853

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28-,45-31-/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1
C56H94N6O131059.3781100

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