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 4 results

Search term: NKLHEMWEQJCPPF (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
59651626

Charge

8 of 9 defined stereocentres - 8/9 defined
InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1/rC45H61CoN6O12/c1-21-36-24(10-13-32(57)58)41(3,4)28(50-36)18-27-23(9-12-31(55)56)43(6,19-29(47)53)39(49-27)22(2)37-25(11-14-33(59)60)44(7,20-30(48)54)45(8,52(37)46)40-26(17-35(63)64)42(5,38(21)51-40)16-15-34(61)62/h18,23-26,40H,9-17,19-20H2,1-8H3,(H2,47,53)(H2,48,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1
C45H61CoN6O12936.9323400
59697189

Charge

8 of 9 defined stereocentres - 8/9 defined
InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1
C45H61CoN6O12936.9321100
65323001

Charge

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
C45H61CoN6O12936.9321100
78316033

Charge

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/rC45H61CoN6O12/c1-21-36-24(10-13-32(57)58)41(3,4)28(49-36)18-27-23(9-12-31(55)56)43(6,20-30(54)52-46)39(48-27)22(2)37-25(11-14-33(59)60)44(7,19-29(47)53)45(8,51-37)40-26(17-35(63)64)42(5,38(21)50-40)16-15-34(61)62/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,47,53)(H,52,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
C45H61CoN6O12936.9321100

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