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 6 results

Search term: JEWJRMKHSMTXPP (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
21468888

Charge

13 of 14 defined stereocentres - 13/14 defined
InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H92CoN13O14P/c1-30-21-40-41(22-31(30)2)76(29-72-40)58-53(86)54(42(28-78)89-58)91-92(87,88)90-32(3)27-71-50(85)19-20-60(8)38(23-47(68)82)57-63(11)62(10,26-49(70)84)37(15-18-46(67)81)52(77(63)64-12)34(5)56-61(9,25-48(69)83)35(13-16-44(65)79)39(73-56)24-43-59(6,7)36(14-17-45(66)80)51(74-43)33(4)55(60)75-57/h21-22,24,29,32,35-38,42,53-54,57-58,78,86H,13-20,23,25-28H2,1-12H3,(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,87,88)/q+1/p-1/b39-24-,51-33-,52-34-/t32?,35-,36-,37-,38+,42-,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
C63H91CoN13O14P1344.3823181700
29368587

Charge

14 of 14 defined stereocentres - 14/14 defined
InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H92CoN13O14P/c1-30-21-40-41(22-31(30)2)73-29-72(40)58-53(86)54(42(28-78)89-58)91-92(87,88)90-32(3)27-71-50(85)19-20-60(8)38(23-47(68)82)57-63(11)62(10,26-49(70)84)37(15-18-46(67)81)52-34(5)56-61(9,25-48(69)83)35(13-16-44(65)79)39-24-43-59(6,7)36(14-17-45(66)80)51-33(4)55(60)76(57)64(73,12,74(39)56,75(43)51)77(52)63/h21-22,24,29,32,35-38,42,53-54,57-58,78,86H,13-20,23,25-28H2,1-12H3,(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,87,88)/q+1/p-1/t32-,35-,36-,37-,38+,42-,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
C63H91CoN13O14P1344.38234400
30791266

Charge

13 of 14 defined stereocentres - 13/14 defined
InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1/rC63H92CoN13O14P/c1-30-21-40-41(22-31(30)2)76(29-72-40)58-53(86)54(42(28-78)89-58)91-92(87,88)90-32(3)27-71-50(85)19-20-60(8)38(23-47(68)82)57-63(11)62(10,26-49(70)84)37(15-18-46(67)81)52(75-63)33(4)55-61(9,25-48(69)83)35(13-16-44(65)79)39(73-55)24-43-59(6,7)36(14-17-45(66)80)51(74-43)34(5)56(60)77(57)64-12/h21-22,24,29,32,35-38,42,53-54,57-58,78,86H,13-20,23,25-28H2,1-12H3,(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,87,88)/q+1/p-1/b43-24-,55-33-,56-34-/t32-,35-,36-,37-,38+,42-,53-,54-,57?,58+,60-,61+,62+,63+/m1/s1
C63H91CoN13O14P1344.38231100
34981136

Charge

14 of 14 defined stereocentres - 14/14 defined
InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H92CoN13O14P/c1-30-21-40-41(22-31(30)2)76(29-72-40)58-53(86)54(42(28-78)89-58)91-92(87,88)90-32(3)27-71-50(85)19-20-60(8)38(23-47(68)82)57-63(11)62(10,26-49(70)84)37(15-18-46(67)81)52(77(63)64-12)34(5)56-61(9,25-48(69)83)35(13-16-44(65)79)39(73-56)24-43-59(6,7)36(14-17-45(66)80)51(74-43)33(4)55(60)75-57/h21-22,24,29,32,35-38,42,53-54,57-58,78,86H,13-20,23,25-28H2,1-12H3,(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,87,88)/q+1/p-1/b39-24-,51-33-,52-34-/t32-,35-,36-,37-,38+,42-,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
C63H91CoN13O14P1344.38231100
114812347

Charge

13 of 14 defined stereocentres - 13/14 defined
InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60-,61+,62+;;/m1../s1/rC63H92CoN13O14P/c1-30-21-40-41(22-31(30)2)76(29-72-40)58-53(86)54(42(28-78)89-58)91-92(87,88)90-32(3)27-71-50(85)19-20-60(8)38(23-47(68)82)57-63(11)62(10,26-49(70)84)37(15-18-46(67)81)52(77(63)64-12)34(5)56-61(9,25-48(69)83)35(13-16-44(65)79)39(73-56)24-43-59(6,7)36(14-17-45(66)80)51(74-43)33(4)55(60)75-57/h21-22,24,29,32,35-38,42,53-54,57-58,78,86H,13-20,23,25-28H2,1-12H3,(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,87,88)/q+1/p-1/b39-24-,51-33-,52-34-/t32?,35-,36-,37-,38+,42-,53-,54-,57-,58+,60-,61-,62+,63+/m1/s1
C63H91CoN13O14P1344.38231100

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