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: DFMVPYIUJRWIAT (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
61712987

Charge

Double-bond stereo

0 of 17 defined stereocentres - 0/17 defined
InChI=1/C62H91N13O14P.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;/h20-21,23,26,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-25,27-28H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,85,86);/q-5;+5/b42-23-,54-32-,55-33-,69-26?;/t31-,34-,35-,36-,37+,38?,41-,50?,51?,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/rC62H91CoN13O14P/c1-29-20-39-40(21-30(29)2)72-28-71(39)57-52(85)53(41(27-77)88-57)90-91(86,87)89-31(3)26-70-49(84)18-19-59(8)37(22-46(67)81)56-62(11)61(10,25-48(69)83)36(14-17-45(66)80)51-33(5)55-60(9,24-47(68)82)34(12-15-43(64)78)38-23-42-58(6,7)35(13-16-44(65)79)50-32(4)54(59)75(56)63(72,73(38)55,74(42)50)76(51)62/h20-21,23,26,31,34-38,41,50-53,56-57,77,85H,12-19,22,24-25,27-28H2,1-11H3,(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H,86,87)/t31-,34-,35-,36-,37+,38?,41-,50?,51?,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1
C62H91CoN13O14P1332.37161200
61712989

Charge

Double-bond stereo

0 of 17 defined stereocentres - 0/17 defined
InChI=1/C62H91N13O14P.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;/h20-21,23,26,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-25,27-28H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,85,86);/q-5;+5/b42-23-,54-32-,55-33-,69-26?;/t31-,34-,35-,36-,37+,38?,41-,50-,51+,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/rC62H91CoN13O14P/c1-29-20-39-40(21-30(29)2)72-28-71(39)57-52(85)53(41(27-77)88-57)90-91(86,87)89-31(3)26-70-49(84)18-19-59(8)37(22-46(67)81)56-62(11)61(10,25-48(69)83)36(14-17-45(66)80)51-33(5)55-60(9,24-47(68)82)34(12-15-43(64)78)38-23-42-58(6,7)35(13-16-44(65)79)50-32(4)54(59)75(56)63(72,73(38)55,74(42)50)76(51)62/h20-21,23,26,31,34-38,41,50-53,56-57,77,85H,12-19,22,24-25,27-28H2,1-11H3,(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H,86,87)/t31-,34-,35-,36-,37+,38?,41-,50-,51+,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1
C62H91CoN13O14P1332.37161100
79716075

Charge

Double-bond stereo

14 of 17 defined stereocentres - 14/17 defined
InChI=1/C62H91N13O14P.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;/h20-21,23,26,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-25,27-28H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,85,86);/q-5;+5/b42-23-,54-32-,55-33-,69-26-;/t31-,34-,35-,36-,37+,38?,41-,50?,51?,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/rC62H91CoN13O14P/c1-29-20-39-40(21-30(29)2)72-28-71(39)57-52(85)53(41(27-77)88-57)90-91(86,87)89-31(3)26-70-49(84)18-19-59(8)37(22-46(67)81)56-62(11)61(10,25-48(69)83)36(14-17-45(66)80)51-33(5)55-60(9,24-47(68)82)34(12-15-43(64)78)38-23-42-58(6,7)35(13-16-44(65)79)50-32(4)54(59)75(56)63(72,73(38)55,74(42)50)76(51)62/h20-21,23,26,31,34-38,41,50-53,56-57,77,85H,12-19,22,24-25,27-28H2,1-11H3,(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H,86,87)/b70-26-/t31-,34-,35-,36-,37+,38?,41-,50?,51?,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1
C62H91CoN13O14P1332.37161100
79716076

Charge

Double-bond stereo

15 of 17 defined stereocentres - 15/17 defined
InChI=1/C62H91N13O14P.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;/h20-21,23,26,31,34-38,41,50-53,56-57,76,84H,12-19,22,24-25,27-28H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,85,86);/q-5;+5/b42-23-,54-32-,55-33-,69-26-;/t31-,34-,35-,36-,37+,38?,41-,50?,51+,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/rC62H91CoN13O14P/c1-29-20-39-40(21-30(29)2)72-28-71(39)57-52(85)53(41(27-77)88-57)90-91(86,87)89-31(3)26-70-49(84)18-19-59(8)37(22-46(67)81)56-62(11)61(10,25-48(69)83)36(14-17-45(66)80)51-33(5)55-60(9,24-47(68)82)34(12-15-43(64)78)38-23-42-58(6,7)35(13-16-44(65)79)50-32(4)54(59)75(56)63(72,73(38)55,74(42)50)76(51)62/h20-21,23,26,31,34-38,41,50-53,56-57,77,85H,12-19,22,24-25,27-28H2,1-11H3,(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H,86,87)/b70-26-/t31-,34-,35-,36-,37+,38?,41-,50?,51+,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1
C62H91CoN13O14P1332.37161100

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