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 2 results

Search term: XGLTWRNTKVWUQL (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
24686879

Charge

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C68H96BrN17O17S.Na/c1-36(2)53(82-62(96)51-21-15-29-86(51)65(99)48(80-57(91)37(3)76-35-87)31-40-22-24-42(69)25-23-40)63(97)84-55(68(5,6)7)64(98)79-47(32-41-33-75-44-19-13-12-18-43(41)44)59(93)77-45(20-14-28-74-67(72)73)58(92)81-49(34-104(101,102)103)60(94)83-54(38(4)88)66(100)85(8)50(26-27-52(70)89)61(95)78-46(56(71)90)30-39-16-10-9-11-17-39;/h9-13,16-19,22-25,33,35-38,45-51,53-55,75,88H,14-15,20-21,26-32,34H2,1-8H3,(H2,70,89)(H2,71,90)(H,76,87)(H,77,93)(H,78,95)(H,79,98)(H,80,91)(H,81,92)(H,82,96)(H,83,94)(H,84,97)(H4,72,73,74)(H,101,102,103);/q;+1/p-1/t37-,38-,45+,46-,47-,48+,49-,50+,51+,53-,54+,55-;/m1./s1
C68H95BrN17NaO17S1557.54442200
29216749

Charge

10 of 12 defined stereocentres - 10/12 defined
InChI=1/C68H96BrN17O17S.Na/c1-36(2)53(82-62(96)51-21-15-29-86(51)65(99)48(80-57(91)37(3)76-35-87)31-40-22-24-42(69)25-23-40)63(97)84-55(68(5,6)7)64(98)79-47(32-41-33-75-44-19-13-12-18-43(41)44)59(93)77-45(20-14-28-74-67(72)73)58(92)81-49(34-104(101,102)103)60(94)83-54(38(4)88)66(100)85(8)50(26-27-52(70)89)61(95)78-46(56(71)90)30-39-16-10-9-11-17-39;/h9-13,16-19,22-25,33,35-38,45-51,53-55,75,88H,14-15,20-21,26-32,34H2,1-8H3,(H2,70,89)(H2,71,90)(H,76,87)(H,77,93)(H,78,95)(H,79,98)(H,80,91)(H,81,92)(H,82,96)(H,83,94)(H,84,97)(H4,72,73,74)(H,101,102,103);/q;+1/t37-,38-,45+,46-,47-,48+,49-,50+,51+,53?,54?,55-;/m1./s1
C68H96BrN17NaO17S1558.55182200

Advertisement