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 5 results

Search term: YQLIIKVQMHOXJA (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
61713391

Charge

Double-bond stereo

15 of 17 defined stereocentres - 15/17 defined
InChI=1/C62H92N13O14P.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;;/h20-21,23,28,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q-4;;+4/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,38-,41-,50?,51?,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H95CoN13O14P/c1-30-21-39-41(22-31(30)2)73(29-72-39)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)40-24-43-59(6,7)36(14-17-45(66)80)51-33(4)55(60)76(57)64(12,74(40)56,75(43)51)77(52)63/h21-22,24,29,32,35-38,40,42,51-54,57-58,78,86H,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)/t32-,35-,36-,37-,38+,40-,42-,51?,52?,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
C63H95CoN13O14P1348.41412200
61713416

Charge

Double-bond stereo

14 of 17 defined stereocentres - 14/17 defined
InChI=1/C62H92N13O14P.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;;/h20-21,23,28,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q-4;;+4/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,38?,41-,50?,51?,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H95CoN13O14P/c1-30-21-39-41(22-31(30)2)73(29-72-39)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)40-24-43-59(6,7)36(14-17-45(66)80)51-33(4)55(60)76(57)64(12,74(40)56,75(43)51)77(52)63/h21-22,24,29,32,35-38,40,42,51-54,57-58,78,86H,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)/t32-,35-,36-,37-,38+,40?,42-,51?,52?,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
C63H95CoN13O14P1348.41412200
61713864

Charge

Double-bond stereo

14 of 17 defined stereocentres - 14/17 defined
InChI=1/C62H92N13O14P.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;;/h20-21,23,28,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q-4;;+4/b42-23-,54-32-,55-33-;;/t31-,34+,35+,36+,37-,38?,41+,50?,51?,52+,53+,56+,57-,59+,60-,61-,62-;;/m0../s1/rC63H95CoN13O14P/c1-30-21-39-41(22-31(30)2)73(29-72-39)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)40-24-43-59(6,7)36(14-17-45(66)80)51-33(4)55(60)76(57)64(12,74(40)56,75(43)51)77(52)63/h21-22,24,29,32,35-38,40,42,51-54,57-58,78,86H,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)/t32-,35+,36+,37+,38-,40?,42+,51?,52?,53+,54+,57+,58-,60+,61-,62-,63-/m0/s1
C63H95CoN13O14P1348.41412200
61716088

Charge

Double-bond stereo

16 of 17 defined stereocentres - 16/17 defined
InChI=1/C62H92N13O14P.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;;/h20-21,23,28,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q-4;;+4/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,38-,41-,50?,51-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H95CoN13O14P/c1-30-21-39-41(22-31(30)2)73(29-72-39)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)40-24-43-59(6,7)36(14-17-45(66)80)51-33(4)55(60)76(57)64(12,74(40)56,75(43)51)77(52)63/h21-22,24,29,32,35-38,40,42,51-54,57-58,78,86H,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)/t32-,35-,36-,37-,38+,40-,42-,51?,52-,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
C63H95CoN13O14P1348.41412200
61716250

Charge

Double-bond stereo

16 of 17 defined stereocentres - 16/17 defined
InChI=1/C62H92N13O14P.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;;/h20-21,23,28,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q-4;;+4/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,38?,41-,50+,51+,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H95CoN13O14P/c1-30-21-39-41(22-31(30)2)73(29-72-39)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)40-24-43-59(6,7)36(14-17-45(66)80)51-33(4)55(60)76(57)64(12,74(40)56,75(43)51)77(52)63/h21-22,24,29,32,35-38,40,42,51-54,57-58,78,86H,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)/t32-,35-,36-,37-,38+,40?,42-,51+,52+,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
C63H95CoN13O14P1348.41412200

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