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 3 results

Search term: PJGWXFOHRMJMTI (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8781903

18 of 18 defined stereocentres - 18/18 defined
InChI=1/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t31-,32-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,65-,66-,67+,68+/m0/s1
C68H94Cl2N18O181522.48987900
59702509

17 of 18 defined stereocentres - 17/18 defined
InChI=1/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t31-,32-,41-,42+,43-,44-,45-,46-,47?,48-,49+,50+,51+,52-,65-,66+,67+,68-/m0/s1
C68H94Cl2N18O181522.48982100
8210069

14 of 18 defined stereocentres - 14/18 defined
InChI=1/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t31?,32?,41-,42-,43?,44?,45-,46-,47-,48-,49+,50+,51+,52+,65-,66-,67+,68+/m0/s1
C68H94Cl2N18O181522.48982100

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