FindIt
Identifying Database Structures Best Matching NMR Data
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FindIt contains over 8 million unique PubChem small organic molecular structures. The following table shows for the 179 evaluation compounds, at which position the correct structure is identified among these millions of compounds. 1H is determined from a 1D proton, 13C from a 1D carbon, and 13CH (protonated carbons only) from a DEPT-135 or HSQC NMR spectrum. "MF" represents the molecular formula. The table also lists the number of FindIt structures with the same MF. Known chemical shifts for structures with matching NMRShiftDB IDs were removed and not used for shift predictions, so placements are representative for unknown compounds.

Data Set PubChem CID NMRShiftDB ID MF 1H+MF 1H+13CH 1H+13CH+MF 1H+13C 1H+13C+MF
1,2-Diphenylethane 7647 10023938 79 1     5 1
1-Hexyne 12732 10005631 56 1     1  
1-Indanone 6735 21130 59 1 1   1  
2-Bromoanisole 11358 10008804 23 1     2 1
2-Butanone 6569 10009267 28 1     1  
2-Ethyl-1-indanone 640236 20292 293 4 522 1 1  
2-Methylpentan-3-one 11265 10027286 158 1     1  
2-Phenylethanol 6054 10005788 131 1     1  
3-Bromoaniline 11562 20027693 17 1     2 1
3-Bromoanisole 16971 76789 23 1     7 1
3-Bromocyclohexene 137057 20209 25 1     13 1
3-Bromotoluene 11560 20027719 6 3     243 3
3-Buten-1-ol 69389 10016656 28 1     1  
3-Buten-2-one 6570 10015840 26 1     1  
3-Chloro-1-propanol 12313 10024109 7 1     1  
3-Methoxyphenol 9007 10008661 126 1     2 1
3-Nitrophenol 11137 20045305 32 6     2 1
4-Bromoanisole 7730 10025052 23 1     31 1
4-Penten-1-ol 13181 30001572 70 1     1  
4-Vinylpyridine 7502 20027606 17 1     1  
Acrolein 7847 9675 8 1     1  
Allyl Alcohol 7858 10008640 10 1     3 1
Anthranilic Acid 227 10008784 122 1     39 1
Benzophenone 3102 10005796 48 1     1  
Benzopurpurin 13817   5 2     2 2
Benzothiazole 17428 21156 20 1     1  
Berberine 2353 10017669 49 1     1  
Brucine 9649 20042191 1518 4 1   2 1
Butyl Acetate 31272 10008713 207 1     1  
C3H9NO 5126 10024068 16 2     3 2
C4H7BrO2 76934 20072296 14 1     1  
C4H7IO 5324487 10027308 19 1     1  
C4H10O2 75103 20077719 24 1     1  
C5H8O 8080 10016163 76 1     1  
C5H8O2 98451 20055536 136 5     31 3
C5H14OSi 18013 20026878 5 1     1  
C6H4BrI 11415 20028167 3 1     1  
C6H10O2 7838 75667 283 1     1  
C6H12O 5324489 10027346 158 1     1  
C7H13NO5 300859 20038823 40 2     3 1
C7H14FNO 450035   6 1     726 1
C7H16O4 66019 20077720 28 1     1  
C8H5F3O2S U12 75413 7 1     5 1
C8H8O2 8658 10024795 134 1     4 2
C8H8O3 10322 75414 158 1     1  
C8H10Cl2O2 641639 30000421 13 1     2 1
C8H10O2 7149 20032721 336 1     1  
C8H12O2 137957 10016776 599 2     3 1
C8H17O5P 13345 75415 26 1     1  
C9H8BrNO 12793313   49 5     1  
C10H7Br 11372 10016018 5 1     3 1
C10H7BrO 11615504   18 10     9 1
C10H8BrN 2795554   31 1     25 1
C10H10O2 95942   368 1     1  
C10H10O2_b 15173 10024801 368 1     1  
C10H10O2_c 101335   368 27     3 1
C10H11NO4 24047 75006 411 1 1   1  
C10H12O2 94247   600 1     4 1
C10H12O3 34656 75007 598 1 1   1  
C10H15N 7061 10015944 199 1     1  
C10H16O2 7561 75416 1027 5     1  
C10H18O 7392 10008728 584 9     1  
C11H11BrO5 U10   14 1     4 1
C11H11NO2 3744 75417 554 1     1  
C11H12O2 260944   596 2     1  
C11H12O3 5323697 75008 615 2 16 1 1  
C11H16N2O3 5323896 76062 372 21     3 1
C11H17F3O5S 643576 30000460 2 1     2 1
C12H7N3O2 5326134 30000160 35 1 744 1 17 1
C12H12N2O2S 5323873 75782 509 7     17 1
C12H12N2O3 U3   637 9     5 2
C12H12O2 11788723   465 1 14 1 13 1
C12H13N3O2 693059   634 2     740 2
C12H14N2O 85812 75418 541 2     1  
C12H15NO2 38362 20054785 908 1 2 1 1  
C12H23NOSSi 643605 30001020 2 1     1  
C13H12O 10976167   125 1 745 1 18 1
C13H14O2 5323698 75009 525 1 1   1  
C13H17NO2 11608231   997 11     1  
C13H19N3O2 5323898 76064 400 1     181 1
C14H12N2O2 5291723   544 4     1  
C14H19N3O3 5323897 76063 498 2     1  
C14H21N3O2 U9   408 6     775 1
C14H21N3O3 U6   348 32     1  
C15H11ClO3 U18   91 5 1   1  
C15H20O2 5326120 20073044 743 1     1  
C16H11ClO2 643579 30000520 59 23     2 1
C16H12N2 U14   143 3     16 1
C16H14N2O3 643568   870 2     1  
C16H14O3 5323699 75010 476 2 4 1 2 2
C16H16O2 5323700 75011 525 1 23 1 2 1
C16H17NO2 U1   1190 3 166 2 7327 6
C16H20O2 U5   410 4 876 1 1  
C16H22O11 79064 76037 16 1     1  
C17H14N2 5326090 20071548 147 14     5139 1
C17H18O3 5323701 75012 625 1 1   1  
C17H22O5 U17   308 4     5 1
C17H25NO 643575 30000440 405 6     5 1
C18H16O2 367209 75419 295 2     1  
C18H18O 11953648   194 1 1   1  
C18H18O3 U4   487 1 1   1  
C18H18O4 5323702 75013 608 3 1   1  
C18H18O4_b 291963   608 1 816 4 38 3
C18H23BrO4 5326163 30000900 10 1     4 1
C19H16N4O4 U13   380 1 1   1  
C19H16O U2   99 1 443 1 2 1
C19H20O2 5323703 75014 272 5 11 1 1  
C19H32N4O5S2 U8   1 1     7 1
C20H17NO4 643578 30000500 613 2 2 1 1  
C20H24O7 5324806 20048550 141 3     1  
C20H26NO3 5255542 75420 85 2     1  
C20H26O3 94771   334 1 1   1  
C21H22O4 5323713 75024 352 1 1   1  
C22H22O6 U7   336 2 53 1 6 1
C22H26O6 291964   244 1 3 1 11 1
C28H45NO8 U11   11 1 1   1  
C29H36ClF5N2O4 609727   1 1     1  
C30H30O6 U16   43 1     5 1
C30H42ClN3O5 609484   1 1     1  
C35H40N2O4 U15   26 1 1   1  
C38H55NO10 U19   4 1 2 1 1  
Caffeine 2519 10016316 141 1     1  
Camphor 2537 10008814 660 1     20 4
Chlorfluazuron 91708   3 1     52 1
Clobenzorex 71675   36 2 72 2 1  
Cortisone 222786 10018004 184 26 9 1 1  
Cyclohexanone 7967 10005716 191 1     1  
Cyclopentanone 8452 10005715 76 1     1  
DDT 3036 75421 6 1     1  
Dihydrotestosterone 15 20059206 236 3 6 1    
Dimedone 31358 10016775 599 1     1  
Dimestrol 24483   234 1 1   2 1
Ethoxyethene 8023 74222 28 1     1  
Ethyl Acetate 8857 10008694 61 1     1  
Ethyl Cinnamate 7649 10025085 596 1     1  
Ethyl Sorbate 16970 20073045 599 3     1  
Ethylbenzene 7500 10007824 87 1     1  
Fexofenadine 3348   36 2 91 1 3 1
Fraxin 5273568 75777 16 2 5 2 2 1
Gibberellic Acid 6466 20000382 259 6 1   1  
Glycerol Acetonide 7528 10027309 181 2     1  
Haloperidol 3559   4 1     17 1
Hex-5-en-1-ol 69963 10027386 158 1     1  
Hexaphenyldisiloxane 74587   1 1     108 1
Hydroquinone 785 10015976 85 1     1  
Isoindole 305258   516 1     1  
Isopropanol 3776 10016625 3 1     1  
Isoquinoline 643561 30000220 506 1 1   1  
Isovanillin 12127 10022057 158 2     3 2
Juglone 3806 10027366 22 1     1  
Lasalocid 3887 20090996 1 1 7 1    
m-Xylene 7929 10008609 87 3     6 2
Menthol 1254 10008950 305 28 144 1 41 3
Methyl Anisate 8499 10024790 322 1     1  
Methyl Cinnamate 7644 10008726 368 1     1  
Methyl Hept-2-ynoate 87859 30001570 599 1     1  
Nicotine 942 10008712 227 4     1  
o-Anisidine 7000 10008621 167 2     1  
o-Xylene 7237 10008608 87 2     1  
p-Xylene 7809 10008610 87 1     1  
Phenylglycidyl Ether 31217 10027326 288 3     1  
Piperazine 3332880   283 31 4 1 1  
Piperine 4840 10016311 1332 1     1  
Prednisone 4900 20126 251 17 1   1  
Pulegone 6988 10016295 660 1     1  
Pyridine 1049 10017437 6 1     1  
Pyrrole 137477 20032321 394 1     1  
Quinine 1065 10016314 1694 6 1      
Quinoline 7047 10008748 12 1     1  
Rescinnamine 32681   12 1     1  
s-Phenylalanol 76652 20039264 361 1     1  
Safrole 5144 10008904 368 1     1  
Strychnine 5304 10009153 1182 1 1   1  
Strychnine (1 mg) 5304 10009153 1182 1 1   1  
Sucrose 1115 10026322 44 3 1   1  
Taxol 4666   11 1     1  
Vanillic Acid 8468 20039583 136 2     2 2
Vanillin 1183 10008648 158 2     2 1
Verbenol 61126 10021322 660 1 3 1 4 3

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