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 ¹³C_H (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