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User:LKreissig/Structure-based chemical numbering scheme

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A structure-based chemical numbering scheme provides ordering of chemical substances closer to natural properties than the most established chemical numbering schemes. One of the most popular of such schemes, the CAS Registry Numbers, solely order by the time when the addressed substance firstly becomes anyhow closer inspected academically. Unlike more natural properties such a time information of a substance both does not have significant educational potential and cannot decrease at all the effort of duplication prevention whenever planned additions to the scheme have to be validated. The following example of a more structure-based scheme firstly bases on its Secundar Duplicated Proton number SDP = number of all participating hydrogen protons + 2 × the other participating protons. For further differentiation the amount r is added that counts how many positional changes of ring defining numbers in the SMILES notation along one bond are needed for changing into an isomer without rings regardless of which theoretical valences then arise. E.g. for prismane r=6: 

   C12C3C1C4C3C24 ← prismane
1. C12C3C1C4C23C4
2. C12C23C1C4C3C4
3. C12C23C1C4C34C
4. C12C23C1C34C4C
5. C12C23C13C4C4C
6. C12C123C3C4C4C
   C≡ C = C C=C C

(↗ if ring start and ring end are neighbors it means a multiple bond)

Till 52 the final n is SDP + r. Then

and for calculating back (in the by far most cases when r does not exceed 2a+1):

This simply means that from SDP = 52 on 12 positions are inserted alteratingly into the list of the n values till SDP = 63, where n is 52 + (22 or 23), for separating triangular rings. Then 12 further position blocks are inserted behind every next 12 list positions (for SDP = 64 till 75) containing 3 positions each. Then the next 12 inserted blocks contain 5 positions each, etc. with linearly increasing odd block sizes (the above mentioned 2a+1) for distinguishing ring containing substances. A vastly minimized amount of substances per position can be seen in the result list:

This in German

Ein strukturbasiertes chemisches Nummerierungsschema ordnet Substanzen eher nach deren grundlegenden Eigenschaften als die meisten derzeit etablierten Nummerierungssysteme. Eines der verbreitetsten unter jenen, die CAS-Nummern, ordnen nur nach der Zeit wann eine Substanz zum ersten Mal akademisch inspiziert wird. Anders als grundlegendere Eigenschaften bietet eine solche Zeitinformation weder ein fachlich grundlegendes Lehrpotential, noch kann sie den Suchmaschinenaufwand zur Vermeidung von Doppeleinträgen verringern, wenn der Liste eine weitere Substanz hinzugefügt werden soll. Das folgende Beispiel eines strukturbasierteren Schemas basiert auf der SekundärDuplizierten Protonenzahl SDP = Anzahl der teilnehmenden Wasserstoffprotonen + 2 × die anderen teilnehmenden Protonen. Für weitere Differenzierung wird die Anzahl r hinzugefügt, die angibt wie oft Positionsänderungen der ring-definierenden Zahlen in der SMILES-Notierung über jeweils eine Bindung für die Änderung der Struktur in eine ringfreie notwendig wären, ungeachtet welche theoretischen Valenzen dann entstünden. Z.B. ist für Prisman r=6: s.o. Bis SDP=52 gilt: letztendlich listenpositionsbestimmendes n = SDP + r. Für SDP > 52 gilt: n = ... s.o.,

und für Rückbestimmung von SDP und r aus n (in den bei Weitem meisten Fällen in denen r < 2a+2): a = ..., b = ..., SDP = ..., r = ... s.o.

Dies bedeutet einfach dass ab SDP=52 jeweils 12 Mal hinter jeden Listeneintrag ein Listenplatz für Dreieckringe eingefügt ist, bis SDP=63 wo n dann 52 + (22 oder 23) ist. Dann sind bei SDP = 64 bis 75 (dort ist n = 52 + 2·12 bis 51 + 6·12) jeweils 12 Mal jeweils 3 Listenplätze (für 3-, 4- und 5-eckringe, wobei sowohl bei 3eck und 4eck zusammen als auch bei einzelnem 5eck r=3 ist) eingefügt. Dann sind 12 Mal jeweils 5 Listenplätze eingefügt, usw. mit jeweils 12 Mal eingefügten ungeraden Listenplätzeblockgrößen (die o.g. 2a+1), die linear ansteigen, zur Differenzierung unterschiedlicher Ringsysteme in den Substanzen. Dies ergibt eine Liste mit stark minimierter Anzahl an Substanzen pro Positionsnummer:

  1. H +0.008 (element's molar mass - its SDP number), Hydrogen plasma
  2. H2 Hydrogen gas
  3. Helium 3, Tritium (only here and in 11 isotope-specific substances are placed separately, here: all isotopes with 3 nucleons apart from their elements)
  4. He +0.0026
  5. HeH+ Helium hydride ion
  6. Li +0.94
  7. LiH Lithium hydride
  8. Be +1.0122
  9. He2H+
  10. B +0.81, BeH2 Beryllium hydride
  11. BeHD Beryllium monodeuteride hydride
  12. C +0.011
  13. BH3 Borane
  14. N +0.007, Nitrogen plasma
  15. -CH3 Methyl group
  16. O -0.001, CH4 Methane
  17. NH3 Ammon
  18. F +0.998, H2O Water
  19. HF Hydrofluoric acid, H3O+ Hydronium ion
  20. Ne +0.180
  21. LiCH3
  22. Na +0.990, BeCH2 Methylene beryllium → ½ Be2C + ½ CH4
  23. LiOH, NaH
  24. Mg +0.305, BeO, LiF
  25. He6H+, (BeOH+)
  26. Al +0.982, Ethyne
  27. HCN
  28. Si +0.085, Be2C Beryllium carbide, Ethene, BNH4, N2, Li2O, CO
  29. AlH3 Aluminium hydride
  30. P +0.974, C2H6 Ethane, Formaldehyde, NO
  31. CH5N Methylamine
  32. S +0.06, Li3N, LiCN, Hydrazine, Methanol, O2, SiH4
  33. CH3F, PH3
  34. Cl +1.45, HOOH, H2S
  35. HOF, E507 HCl
  36. Ar +3.95, Li2C2, NH4F, F2, LiAlH4
  37. LiOC
  38. K +1.098, C2H6Be Dimethylberyllium → ½ Be2C + 1½ CH4
  39. LiOOH, E524 NaOH
  40. Ca +0.078, Propyne, NaF, (HeF2), E530 MgO, LiCl
  41. Methylcyanide, Ethynamine, (SDP=40, r=1) Cyclopropene
  42. Sc +2.956, Propene, Be(OH)2, Azirine N1=CC1
  43. C2HF Fluorethyne, HOCN, HONC, Cyclopropane, C1=CO1 Oxirene
  44. Ti +3.867, C3H8 E944 Propane, Acetaldehyde, E942 N2O, E290 CO2, BeF2, C2H5N Aziridine C1CN1, C1=NO1
  45. HN(CH3)2, ON=C Formaldoxime, C1CO1 Ethylene oxide (Oxirane), Vinyl fluoride
  46. V +4.942, Dimethylether, Ethanol, E236 Formic acid, NO2, CSiH6, C1NO1
  47. Aminomethanol, HNO2, F-C=O, C1OO1
  48. Cr +3.996, Methylperoxide, O3, NaCN, CH4S Mercaptane
  49. CH3OF Fluoromethanol, SiH3F, CH3Cl
  50. Mn +4.938, CH2F2
  51. C2H5OLi Lithium ethanolate, HCOOLi Lithium formiate, HClO Hypochlorous acid
  52. (SDP=52, r=0) Fe +3.845, C4H4 Butenyne, (CN)2, OF2, NH4Cl E510 Ammonium chloride
  53. (SDP=52, r=1) Methylenecyclopropene C1=CC1=C
  54. (SDP=53, r=0) LiOOCH3 Lithiummethylperoxide, (SDP=52, r=2) [4]Annulene (Cyclobutadiene)
  55. (SDP=53, r=1) C1=CC1=N, (SDP=52, r=3) Tetrahedrane (Tricyclo[1.1.0.02,4]butane)
  56. (SDP=54, r=0) Co +4.933, Butyne, (SDP=53, r=2) C1=CC=N1 Azete (Aza[4]annulene)
  57. Methylcyclopropene, C1=NC1=N
  58. Cyclobutene, Dicyclobutane, C1=NC=N1, C1O[Be]O1, Propanenitrile, E525 KOH
  59. Cyclopropenamine
  60. Ni +2.693, Butene, C1CC=N1, NaCl, KF, E529 CaO
  61. Methylcyclopropane, C1=NC1N, C1=CC1O
  62. Cyclobutane, C1=CCO1 Oxete
  63. Cyclopropanamine
  64. Cu +5.546, C4H10 Butane, C2H2O2 Glyoxal, Azetidine C1CCN1
  65. C2H6Si Silirane (Silacyclopropane)
  66. (SDP=59) N(CH3)3, NC(N)=N Guanidine, C=CP Ethenylphosphane, (SDP=58, r=2) C3H6O Oxetane C1CCO1, O1C2C1O2
  67. C3H5F, C2H5P Phosphirane
  68. Zn +5.38, CCCO, C1NCO1 Oxazetidine, CH4N2O Urea, C2H4O2 Acetic acid, Glycolaldehyde, Methyl formate, MgF2, C2H8Si, E551 SiO2, CClN Cyanogen chloride
  69. C2H4S Thiirane
  70. BH3O3 E284 Boric acid, CH3NO2 Carbamic acid, C1OCO1 Dioxetane
  71. C1OC1F Fluorethylene oxide
  72. (SDP=62) Ga +7.723, Ethylenglycol C2H6O2, H2CO3, Si2H6, C2H6S
  73. C1=NC1O[Li] Lithiumazirinolate
  74. HNO3 Nitric acid
  75. [Li]OC1CC1
  76. (SDP=64) Ge +8.63, COF2, BF3, SO2, KCN
  77. (SDP=64, r=1) Cyclopropenylethyne, (SDP=62, r=5) C5H2 Ditetrahedrane (Pentacyclo[2.1.0.01,3.02,4.03,5]pentane)
  78. C1=CC12C=C2 Spiropentadiene
  79. Methylen[4]annulene
  80. (SDP=65, r=0) [Li]OCCC, FCOO, FCS, (SDP=64, r=4) C5H4 Methylene tetrahedrane (Tetracyclo[2.1.0.01,3.03,5]pentane)
  81. C1=CC1[CN]
  82. Azaspiropentadiene
  83. Methylenazete
  84. As +8.922, SiH2F2
  85. Cyclopropylethyne
  86. Methyl[4]annulene
  87. Cyclopentadiene
  88. CHF3 Fluoroform, NaOCC, NaOC=O, HClO2
  89. C4H5N Cyclopropenylidenemethanamine
  90. [4]Annulenamine
  91. Pyrrole
  92. Se +10.97, Isopren C=C(C)C=C, BeCO3, LiNO3, NF3, Cl2, GeH4
  93. Ethylcyclopropene
  94. Methylcyclobutene
  95. C3H4N2 Diazacyclopentadiene (NN=C Pyrazole, NC=N Imidazole), C4H4O Furan, C3H4Si Silatetrahedrane
  96. Bicyclo[1.1.1]pentane
  97. Aminomethylcyclopropene
  98. Phosphete P1=CC=C1
  99. Dihydropyrrole
  100. Br +9.904, Pentene, H2Se
  1.  C1=CC1[SiH3]
  2.  C1=CC[SiH2]1
  3.  Cyclopentane
  4.  C3H5NO Acrylamide, C3H9Al Trimethylaluminium
 -5.  Methylcyclopropanamine
  7.  Pyrrolidine C4H9N
  8.  Kr +11.798, C5H12 Pentane, Li2CO3, E508 KCl
 110.  Cyclobutanole, C3H8Si Siletane (Silacyclobutane)
  1.  C3H8N2 Pyrazolidine, C4H8O Tetrahydrofuran
  2.  Butanamine, Propenylphosphane
  4.  Phosphetane P1CCC1
 -5.  C3H7NO Oxazolidine C1CNCO1
  6.  Rb +11.468, Butanol, Diethylether, E280 Propionic acid, Formic anhydride
  7.  C3H6O2 Glycidol
  8.  Thietane S1CCC1
 120.  C2H5NO2 🅖 E640 Glycine NCC(O)=O
  1.  OC1NC1O, C3H5Cl Chlorocyclopropane
  4.  (SDP=76) Sr +11.62, Glycolic acid, BeCl2, CaF2, E171 TiO2, LiBr
 -5.  C1=C-C1=C-C≡C, C3H4F2
  9.  C1=C-c2cc1c2
 130.  (SDP=77) FCCCO, FCOC=O, [Cl]CCC, C2H7NS Cysteamine
  6.  (SDP=78) Y +10.906, C6H6 Hexadienyne
  7.  Cyclopropenylpropyne
  8.  [4]Annulenylethene
  9.  C1=CC=CC1=C
 140.  (SDP=78, r=4) Benzene
  1.  Bicyclo[2.1.1]hex-2-yne
  2.  Prismane (Tetracyclo[2.2.0.02,6.03,5]hexane)
  3.  (SDP=79, r=1) Cyclopropenylacetonitrile
  6.  Pyridine/Azabenzene
  8.  Zr +11.224(2), SO3
 152.  Diazine (Pyridazine, Pyrimidine, Pyrazine)
  3.  Tricyclo[2.2.0.02,6]hexane
  4.  Tricyclo[2.2.0.02,5]hexane
  8.  Triazine
 160.  Nb +10.906, C6H10 Hexyne, H2SO3, CH2Cl2, CGeH6 Methylgermane
  4.  C5H6O Pyran
  6.  SiHF3, HClO3, KOCC
  9.  C4H5P Phosphole
 170.  Tetrahydropyridine
  2.  Mo +11.95, CF4, MgCO3, NaNO3
 -5.  3-AT NC1=NNC=N1, Thiophene S1C=CC=C1
 182.  C5H11N Piperidine
  4.  Tc, C6H14 Hexane, C4H6O2 Methacrylic acid, Succinaldehyde, Vinyl acetate
  7.  Silolane (Silacyclopentane)
  8.  C4H10N2 Piperazine
 190.  Hexahydrotriazine, HBrO Hypobromous acid
  3.  Phospholane P1CCCC1
  4.  Morpholine N1CCOCC1
  6.  (SDP=88) Ru +13.07(2), C4H8O2 Butyric acid, C4H12N2 Putrescin, C3H4O3 Ethylene carbonate, Methyl glyoxylate, Pyruvic acid, Glucic acid, C4H12Si Silylbutane, NH4Br
  7.  C1CC1CS, C1C[SiH]1[SiH3]
  9.  Thiolane S1CCCC1
 200.  C1COCCO1, C123C4C1C24S3
  1.  C1C≡CC=CC≡C1
  2.  C12C≡CC(C≡C1)C2
  3.  Homoprismandiene
  4.  (SDP=89) DMAE, C3H7NO2 🅐 Alanine CC(N)C(O)=O, Sarcosine CNCC(O)=O, Urethane CCOC(N)=O
 212.  Rh +12.91, C3H6O3 E270 Lactic acid CC(O)C(O)=O, (COOH)2, C3H10OSi Silylpropanol, C2H6Zn Dimethylzinc
  3.  Si3H6 Cyclotrisilane
 220.  (SDP=91, r=0) C6H5N, Chloropropenole, (SDP=90, r=8) Pentacyclo[3.2.0.02,4.02,7.03,6]heptane
  1.  C3H5ClO Epichlorohydrin
  8.  Pd +14.42, C3H8O3 E422 Glycerol, Si3H8, E511 MgCl2, NaBr, RbF
 232.  C7H8 Toluene
  6.  C3H7OCl Chloropropanol, C2H3O2Cl Methyl chloroformate
 240.  Aniline/Aminobenzen
  4.  Ag +13.87
  8.  C5H6Si Silabenzene
 252.  E281 Sodium propionate
 260.  Cd +16.41, C7H12 Heptyne, Orthosilicic acid, COCl2 Phosgene, C2GeH8 Dimethylgermane
  2.  Di(cyclopropyl)methane
  4.  Spiro(3.3)heptane
  6.  Bicyclo[2.2.1]heptan, Bicyclo[3.1.1]heptane
  7.  Oxatricyclo[3.2.0.03,6]heptane
  8.  E338 H3PO4
 276.  In +16.82, E513 H2SO4, SiGeH6
  9.  C4H2O3 Maleic anhydride
 284.  HClO4
 292.  (SDP=100) Sn +18.71, C7H16 Heptane, SiF4, KNO3, CaCO3
  5.  Succinic anhydride
  6.  C5H12Si Silinane
 302.  (SDP=101) Hexanamine, Pentenylphosphane
 06. C5H11P Phosphinane P1CCCCC1
 12. Sb +19.76, Cadaverine (Pentandiamine), Acetic anhydride
 16. Thiane S1CCCCC1
 22. C3H8NCOOH, Biuret C2H5N3O2, HBrO2
 32. Te +23.6, C3H4O4 Malonic acid, Na2CO3, BeSO4, SnH4 Stannane
 38. [8]Annulene (Cyclooctantetraene)
 41. Cuneane
 42. C3H7NO3 🅢 Serine, Cubane
 52. I +20.90, Fluoralanine
 57. C7H6O Tropone
 61. C8H10 Tetracyclo[4.2.0.03,5.04,8]octane
 62. Chlorobutanol, Ethyl chloroformate, Tetracyclo[4.2.0.01,4.02,7]octane
 66. Methylaniline
 72. Xe +23.29, Li2SO4, E509 CaCl2, KBr, RbCl
 76. C7H8O Anisol/Methylphenylether
 80. C8H12 Tricyclo[3.2.1.02,7]octane, Tricyclo[4.2.0.03,7]octane
 82. C3H7O2Cl Chloropropanediol
 92. Cs +22.91
 400.  Bicyclo[2.2.2]octane
 02. C3H5NaO3 E325 Sodium lactate, E283 Potassium propanoate
 05. Histamine
 06. C4H5N3O Cytosin N1C=CC(N)=NC1=O
 12. (SDP=112) Ba +25.33, C8H16 Octene, C6H12Si Silylhexyne, Li3PO4, BCl3, E505 FeCO3, SrF2, ZrO2, LiI
 16. Dimethylcyclohexan, C4H4N2O2 Uracil N1C=CC(=O)NC1=O
 20. C7H12O Oxabicyclo[2.2.2]octane, C5H4O3 3,5,8-Trioxatetracyclo[4.2.0.01,4.02,7]octane O1C2C3OC24C1OC34
   1. C6H8O2 Dioxatricyclo[3.3.0.03,7]octane
   2. C9H4 Propylenprismatriene
   3. Homocubatriene
   4. (SDP=113) Heptenamine
   9. Caprolactam O=C1NCCCCC1
 36. La +24.91, C8H18 Octane
 48. CHCl3
 51. 🅟 Proline
 60. Ce +24.12, Ethylbutyrate CCOC(=O)CCC, C4H4O4 Maleic acid, E297 Fumaric acid
 72. C5H11NO2 🅥 Valine, Trimethylglycine
 79. C8H7N Indole c12ccccc1C=CN2
 84. Pr +22.91, C4H6O4 E363 Succinic acid, E339(i) Sodium dihydrogen phosphate, Manganese(II) chloride
 91. C7H6N2 Benzimidazole
 96. C4H9NO3 🅣 Threonin, Homoserine, HBrO3
 500.  Ethenylaniline
 08. Nd +24.24, C3H4O5 Tartronic acid, E518 MgSO4
 15. C5H4N4 Purine c12ncncc1N=CN2
 20. CH3I, C3H7NO2S 🅒 E920 Cystein
 32. Pm, C4H10O4 E968 Erythrite, Si4H10, C4H10O2S Thiodiglycol, Chloralanine
 36. C7H6O2 E210 Benzoic acid, 4-Hydroxybenzaldehyde
 39. C9H14 Cyclononadiene
 40. Bicyclo[3.3.1]nonene
 41. Tricyclo[3.2.1.13,8]nonane = Octahydro-1,5-methanopentalene, Bicyclo[3.2.2]nonene
 42. Tricyclo[4.3.0.03,8]nonane
 48. C5H4NCOOH E375 Niacin (Nicotinic acid)
 56. (SDP=124) Sm +26.36
 70. (SDP=125) C2H7NO3S Taurine NCC[SO2]O
 84. Eu +25.96, Dimethyldichlorosilane
 88. C3H6N6 Melamin, C5H6N2O2 Thymin N1C=C(C)C(=O)NC1=O, C6H6O3 E636 Maltol
 612.  Gd +29.25, C9H20 Nonane, Si2GeH8 Disilylgermane, CsF, NaI
 16. C4H4N2O3 Barbituric acid
 20. C10H8 Naphthalene (Bicyclo[4.4.0]decapentaene), Azulene (Bicyclo[5.3.0]decapentaene)
 25. Pentaprismene
 26. n-Octanamine
 40. Tb +28.93, C8H6N2 Quinazoline, C5H14N4 Agmatine / (4-Aminobutyl)guanidine, Propionic anhydride
 51. C10H10 Bullvalene C1=CC2C3C=CC1C=CC23
 53. Pentaprismane (5-prismane, for n-prismane: r = 3n-2, when n>3)
 54. C6H13NO2 (Iso)Leucin, C4H9N3O2 Creatin
 57. Silaproline
 68. Dy +30.50, C4H8N2O3 🅝 Asparagine O=C(N)CC(N)C(O)=O, Glycylglycine, Glutaric acid, BeN2O6, E517 Ammonium sulfate, SO2Cl2 Sulfuryl chloride
 76. C6H4N4 Pteridine
 82. C4H7NO4 🅓 Aspartic acid, C4H11NO2Si Silavaline
 89. C8H7NO Oxindole
 96. Ho +30.93, E296 Malic acid, E340(i) Potassium dihydrogen phosphate, Ge2H6
 700.  C9H10O Chavicol
 10. C4H9NO2S Homocysteine, CaHPO4 E341(ii) Dicalcium phosphate
 14. C9H13N Amphetamin
 17. C5H5N5 Adenine c12ncnc(N)c1N=CN2
 24. (SDP=136) Er +31.26, K2CO3, E516 CaSO4, RbNO3, SrCO3
 28. C10H16 Limonene, Sabinene, Thujene, C8H8O2 Anisaldehyde
 30. Pinene/2,6,6-Trimethylbicyclo[3.1.1]heptene, Camphene
 36. Adamantane
 40. (SDP=137) Silacysteine
 41. C3H7O4P Fosfomycin
 44. C8H11NO Tyramine
 56. Tm +30.93, C4H10O2FP Sarin, C5H10Se
 60. C7H6O3 Salicylic acid, 4-Hydroxybenzoic acid
 62. C10H18 Bornane CC1(C)C2CCC1(C)CC2
 88. Yb +33.05, SF6, Na2SO4, Br2
 800.  C6H12N4 Urotropine
 20. Lu +32.97, C10H22 Decane
 21. C7H10O3 GMA
 23. C6H10N2O2 Piracetam O=C1CCCN1CC(N)=O
 36. C2HCl3O Chloral
 40. C8H17NO Conhydrine
 52. Hf +34.49, RbBr, SrCl2, KI, CsCl
 84. Ta +34.95, C6H14N2O2 🅚 Lysine, C5H10N2O3 🅠 Glutamin, Glycylalanine NCC(=O)NC(C)C(O)=O, E355 Adipic acid (Hexanedioic acid)
 900.  E620 🅔 Glutamic acid
 07. C8H5NO2 Isatin
 16. (SDP=148) W +35.84, MgN2O6, CCl4, BeBr2, BaF2
 20. C10H12O Butyrophenone, C9H8O2 Cinnamic acid
 34. (SDP=149) C5H11NO2S 🅜 Methionine
 52. Re +36.21, C4H6O6 E334 Tartaric acid O=C(O)C(O)C(O)C(O)=O
 74. C8H9NO2 Acetaminophen c1cc(O)ccc1NC(C)=O
 77. C5H5N5O Guanin N1=C(N)NC(=O)C2=C1NC=N2
 88. Os +38.23, E560 Potassium silicate, KMnO4, Fe2O3
 92. C10H16O Thujone
 95. C5H4N4O2 Xanthine (Tetrahydropurindione)
 98. C12H8 Indacene C1=CC=C2C1=CC3=CC=CC3=C2
 99. 4,8-(Metheno)cyclopenta[8]annulene C1=CC=C2C1=CC3=CC=CC2=C3
1000. Tricyclo[6.2.1.13,6]dodecahexaene
 01. Tricyclo[5.2.2.12,5]dodecahexaene
 02. Tricyclo[4.2.2.22,5]dodecahexaene
 10. C8H11NO2 Dopamin c1c(O)c(O)ccc1CCN, C7H7NO3 Mesalazine
 24. Ir +38.22, E282 Calcium propanoate, E519 Copper(II) sulfate, CH2Br2
 32. C12H10 Biphenyl
 34. Heptalene
 36. Biprismane
 45. C6H9N3O2 🅗 Histidine
 60. Pt +39.08, C11H24 Undecane, E539 Sodium thiosulfate
 64. C10H20O Menthol
 76. Heptacyclo[8.2.0.02,5.03,12.04,7.06,9.08,11]dodecane (Hexaprismane)
 77. Heptacyclo[8.2.0.02,8.03,12.04,7.05,11.06,9]dodecane
 78. 🅤 Selenocysteine
 96. Au +38.97
1114. C8H17NO2 Pregabalin
 32. (SDP=160) Hg +40.59, E339(III) Na3PO4, CCl3NO2 Chloropicrin
 39. C10H12N2 Tryptamine c12ccccc1NC=C2CCN
 52. (SDP=161) C5H11N2O2P Tabun (nerve agent), C9H19Cl Chlorononane, C4H7I Iodobutene
 72. Tl +42.38
 79. C10H14N2 Nicotin c1ncccc1C2CCCN2C, C10H10O2 Safrole
 80. C9H6O3 Umbelliferone
1212. Pb +43.2, CaN2O6, MgBr2
 16. C10H12O2 Eugenol, C9H8O3 o/m/p-coumaric acid
 36. C10H15NO Ephedrine, C9H11NO2 🅕 Phenylalanine
 52. Bi +42.98
 56. C6H10N6 Cyromazine, C8H6O4 Phthalic acid
 63. C13H10 Fluorene
 64. Phenalene
 76. C8H9NO3 Pyridoxal, C7H5NO4 Quinolinic acid, Dipicolinic acid
 92. Po, E349 Ammonium malate, E512 Stannous chloride
 96. C8H8O4 Vanillic acid
1316. C8H11NO3 Pyridoxine
 20. Phenylaniline
 32. At, C12H26 Dodecane
 36. C7H6O5 Gallic acid
 52. E340(ii) Dipotassium phosphate
 56. C9H17NO2 Gabapentin
 59. C12H13N Rasagiline
 72. (SDP=172) Rn, K2SO4, SrSO4, CsNO3, BaCO3
 94. (SDP=173) C5H7I Iodopentyne
1416. Fr, C6H14N4O2 🅡 Arginin
 60. Ra, E350i Sodium malate
 63. C6H8O6 E300 Ascorbic acid, E315 Erythorbic acid
 67. C10H12N2O Serotonin
 68. C10H8O3 Hymecromone
1504. Ac, C3H2ClF5O Enflurane, E650 Zinc acetate
 08. C12H18O Propofol
 16. C14H10 Anthracene
 30. C9H9NO3 Hippuric acid, C6H13NO3S E952 Cyclamic acid
 48. Th +52.04, E359 Ammonium adipate, C6H12O6 Glucose, TiCl4, CaBr2, CsBr, BaCl2, RbI
 52. C9H8O4 Aspirin (Acetylsalicylic acid) O=C(C)Oc1ccccc1C(O)=O
 55. C7H8N4O2 Theobromine, Theophylline
 74. C9H11NO3 🅨 Tyrosine
 92. Pa +49.04, C14H14 Tetradecatetrayne, C6H14O6 E420 Sorbitol, E421 Mannit, Vanadium tetrachloride
 96. C10H14O3 Mephenesin
 98. C10H10Fe Ferrocene
1600. C12H22O Geosmin
 11. Heptaprismane (r=19)
 13. C12C3C4C5C1C1C6C7C1C2C3C7C4C56 (r=21)
 14. C2HBrClF3 Halothane
 21. C7H5NO3S E954 Saccharin
 36. (SDP=184) U +54.03, C13H28 Tridecane
 60. (SDP=185) Dodecanamine
 67. C9H15NO3 Ecgonine
 84. Np
 95. C11H6O3 Psoralen
1732. Pu, E356 Sodium adipate
 52. C14H20 Diadamantane
 80. Am, C3H6BrNO4 Bronopol
 84. C13H18O Ibuprofen
1828. Cm, C6H8O7 E330 Citric acid, ClCO2CCl3 Diphosgene, Molybdenum hexafluoride
 35. C11H12O3 Myristicin
 76. Bk, C2H2AsCl3 Lewisite
 80. C10H10O4 Ferulic acid, C7H14O6 Bornesitol
 83. C8H10N4O2 Caffeine
1924. (SDP=196) Cf, C6H12O7 E574 Gluconic acid
 50. (SDP=197) Tridecenamine
 53. E301 C6H7NaO6 Sodium ascorbate, E316 Sodium erythorbate
 54. C9H11NO4 L-DOPA
 76. Es, C14H30 Tetradecane
 80. E313 Ethyl gallate
 98. C15H18 C12CC3C4CC15CC6C7CC5C4C7C3C26
 99. C11H10N4 N12C3C4C5C3C16C7C8C2N4C9N8C7C6N59
2000. N12C3C4C1C5C6N7C5C28-O-C46C9C3C8C79 (C12H10N2O)
 01. O1-C23C4C5C16C7C89-O-C55C7C8C25-O-C46C39 (C12H6O3)
 02. Trichloroheptane
 14. C12H9NS Phenothiazine
 28. Fm, SrN2O6
 32. E950 Acesulfame K
 80. Md
 96. C16H10 Pyrene
2132. No
 39. C11H12N2O2 🅦 Tryptophan
 84. Lr
2204. C16H14 Bicubane
 36. (SDP=208) Rf, E351 Potassium malate, E340(iii) K3PO4, BaSO4
 40. C12H16O3 Elemicin, C10H12N2O3 Kynurenine, Picamilon, C8H16O6 Pinpollitol, Viscumitol
 58. Octaprismane
 64. (SDP=209) Tetradecynamine, Pentachloropropane
 92. Db
2324. C11H17NO3 Mescalin (Trimethyldopaminol)
 48. Sg, C15H32 Pentadecane, Be3P2O8 Beryllium phosphate, I2
 52. E310 Propyl gallate, C10H12ClNO2 Baclofen
 79. E303 Potassium ascorbate, Potassium erythorbate
2404. Bh, C6H6MgO7 E345 Magnesium citrate
 60. Hs, SrBr2, CsI
 78. C17H12 Hexacyclo[5.5.2.24,10.11,7.04,17.010,17]heptadecahexaene C1=CC23C=CC45C=CC16C=CC(C=C2)(C=C4)C356
 88. E576 Sodium gluconate
2516. Mt
 23. Phenylpiracetam
 72. (SDP=220) Ds, E357 Potassium adipate, Fe3O4, BBr3, BeI2
2602. (SDP=221) C2H3O2Tl Thallium acetate
 32. Rg
 62. C4H5Cl5, CHBr3
 92. Cn
2729. C8H11N5O3 Aciclovir
 52. Nh, C16H34 Hexadecane, CH2I2
 82. C3H5N3O9 Nitroglycerin
 89. C9H9N3Cl2 Clonidine
2812. Fl
 20. C15H16O2 Bisphenol A, C14H12O3 Resveratrol
 28. C18H12 Tetracene
 54. C12H7NO4 Resazurin
 72. Mc
2909. C8H5F3N2OS Riluzole
 32. (SDP=232) Lv, CaH4P2O8 E341(i) Monocalcium phosphate
 39. C13H16N2O2 Melatonin
 64. (SDP=233) E577 Potassium gluconate, C5H3Cl5 Pentachloropentyne
 72. C14H19NO2 Methylphenidate
 96. Ts, C7H10Br2 Dibromoheptyne
3000. Dibromomethylcyclohexene
Category:Chemical numbering schemes  |   Category:Chemistry-related lists
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