centrotype	cent.factor	peak num	Scan Nr	RT	Mass(uD)	CLF	Ht1	Formula1	MF1	RMF1	Prob1	CAS1	Lib1	ID1	Ht2	Formula2	MF2	RMF2	Prob2	CAS2	Lib2	ID2	Ht3	Formula3	MF3	RMF3	Prob3	CAS3	Lib3	ID3	VOC_ID	P_caledonica_8214	P_caledonica_8215	P_caledonica_8216	P_gramini_268218	P_gramini_268219	P_gramini_268220	P_hopita_268226	P_hopita_268231	P_hopita_268232	B_pyrrocinia_68233	B_pyrrocinia_68234	B_pyrrocinia_68236	P_terricola_268238	P_terricola_268239	P_terricola_268240	Pda_268202	Pda_268203	Pda_268204	P_caledonica_8214	P_caledonica_8215	P_caledonica_8216	P_gramini_268218	P_gramini_268219	P_gramini_268220	P_hopita_268226	P_hopita_268231	P_hopita_268232	B_pyrrocinia_68233	B_pyrrocinia_68234	B_pyrrocinia_68236	P_terricola_268238	P_terricola_268239	P_terricola_268240	Pda_268202	Pda_268203	Pda_268204	OTU	Test-Statistic	P	Pg_mean	Bc_mean	Bh_mean	Bt_mean	Bp_mean	PDA_mean	Pg_log_mean	Bc_log_mean	Bh_log_mean	Bp_log_mean	Bt_log_mean	PDA_log_mean	Pg-Pc	Pg-Ph	Pg-Bp	Pg-Pt	Pg-PDA	sum	ave	Pgave_ratio	FDR_P	Pg_ratio_stats1.1	Pg_ratio_stats.0.9	Pg_pvalue	sum	label	Mz/RT	Class_ratio_stats	P_caledonica_8214	P_caledonica_8215	P_caledonica_8216	P_gramini_268218	P_gramini_268219	P_gramini_268220	P_hopita_268226	P_hopita_268231	P_hopita_268232	B_pyrrocinia_68233	B_pyrrocinia_68234	B_pyrrocinia_68236	P_terricola_268238	P_terricola_268239	P_terricola_268240	Pda_268202	Pda_268203	Pda_268204
8353	1	42	4025	13.515	207.032532	106	" 1,1,2-Trifluoro-2,5-bis(trifluoromethyl)hexane"	C8H9F9	997	999	14.00%		 w9n11	396483	" 2,2'-Oxybis[3-phenyl-2H-1-benzopyran]"	C30H22O3	993	995	11.80%		 w9n11	715848	 benzyl 2-O-methylbaeomycesate	C27H26O8	990	993	10.50%	125304-78-1	 w9n11	756270	met_126	311673	163083	384203	500	1267	500	164144	179876	186000	155504	172457	166097	166356	113863	97066	188480	201223	168701	18.24967366	17.31524688	18.55150926	8.965784285	10.30720081	8.965784285	17.32460249	17.45664318	17.5049431	17.24659217	17.39587716	17.34166649	17.34391438	16.79693949	16.56667842	17.52405192	17.61843569	17.364109	met126	15.0995671	0.019496284	-0.891092709	1.172933676	1.464428339	1.348613059	1.451814861	1.408541599	9.412923126	18.03880993	17.42872959	17.32804527	16.90251076	17.50219887	0	0	0	0	0	0	17.44005888	0.539730008	0.052834929	0	1	1	2	C8H9F9	15.31872231	red	-1.418631617	0.033504077	-1.266897303	0.306786697	0.321959771	0.253204895	0.289054062	0.299265206	0.249321162	0.464486845	0.313850363	0.207879481	0.319456404	0.288342591	0.329717066	0.448123252	0.371259787	0.355452561
31838	1	19	1174	3.95	71.049232	172	" (2S,3R)-2-Methyl-2,3-epoxy-1-butanol"	C5H10O	979	980	70.80%		 w9n11	5349	" (1,1-Dideuteriocyclopropyl)acetaldehyde"	C5H6D2O	954	999	21.60%	90115-89-2	 w9n11	4326	" (2R,3S)-2-methyl-1,3-butanediol"	C5H12O2	899	911	4.18%	87678-97-5	 w9n11	13606	met_749	107795	94173	164339	500	500	11580	142501	127407	134878	648638	1.18E+06	1.24E+06	74312	68391	74039	1.40E+06	1.43E+06	1.38E+06	16.71793074	16.52302587	17.32631537	8.965784285	8.965784285	13.49934763	17.12061252	16.95908502	17.04129552	19.30705402	20.17035543	20.24190869	16.18130758	16.06151886	16.17599779	20.4169954	20.44758372	20.39623684	met749	19.29004329	0.00370083	-0.597185782	0.847777768	1.355962867	1.13187136	2.183242915	2.214627675	10.47697207	16.85575732	17.04033102	19.90643938	16.13960808	20.42027198	0	0	0	0	0	0	18.07248156	0.579719616	0.048467697	0	1	1	2	C5H10O	17.98714734	red	1.512617984	1.549958374	1.257108852	1.861871393	1.946624776	1.980643815	2.064824567	2.083025607	2.209421445	1.828873416	1.933879445	2.153247433	2.08906021	2.157591205	2.129227585	1.61380482	1.586151508	1.72281601
30940	1	17	843	2.839	57.033806	-493	 3-t-Butyl-5-methyl-4-hexen-2-ol	C11H22O	837	999	2.15%		 w9n11	110242	 3-tert-Butyl-5-methyl-4-hexen-2-ol	C11H22O	837	999	2.15%		 w9n11	110244	 4-t-Butyl-6-methyl-5-hepten-3-ol	C13H26O	837	999	2.15%		 w9n11	178051	met_726	400463	398553	500	500	84983	500	747440	694719	578346	3.35E+06	5.84E+06	7.29E+06	271999	246636	314074	7.59E+06	7.54E+06	7.42E+06	18.61130943	18.60441206	8.965784285	8.965784285	16.37488665	8.965784285	19.51159825	19.40607003	19.14157333	21.67572966	22.47753694	22.79748738	18.05324182	17.91202387	18.26074499	22.85566845	22.84613309	22.82298776	met726	18.97835498	0.004200345	-0.324693785	0.435955132	2.004600329	1.682796698	2.867477937	2.883540846	11.43548507	15.39383526	19.35308054	22.316918	18.07533689	22.84159643	0	0	0	0	0	0	19.59615342	0.583557641	0.048467697	0	1	1	2	C11H22O	20.08939979	red	-0.084883237	0.134978172	0.167214186	0.52843397	0.485995817	0.473311203	0.804275678	0.84870229	0.889568081	0.334691136	0.908667643	1.012000689	0.705766683	0.872985395	0.940022806	0.930892391	0.927168386	0.949093453
11627	1	109	1582	5.319	63.948269	160	 Acetone-D6	C3D6O	933	999	17.10%	666-52-4	 w9n11	753	 Thioformaldehyde	CH2OS	933	999	17.10%		 w9n11	1092	 Tetrahydrothiophene-1-dioxide	C4H8O2S	929	992	14.40%		 w9n11	25220	met_191	4092	500	500	500	500	500	500	500	500	500	4.71E+06	4.67E+06	500	500	4.80E+06	4.41E+06	4.54E+06	1.53E+06	11.99859043	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	22.16729563	22.15499112	8.965784285	8.965784285	22.19460298	22.07234723	22.11426087	20.54510022	met191	10.77056277	0.095731617	-1.01630962	-1.033833361	-0.907767027	0.348222822	1.570960149	2.534832027	8.965784285	9.976719666	8.965784285	17.76269034	13.37539051	21.5772361	0	0	0	0	0	0	14.33156418	0.625597051	0.14493446	0	1	0	1	C3D6O	12.02261121	black	-0.200038012	-1.255579027	-0.418655904	-1.031289174	0.330080615	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
11629	1	111	1582	5.319	63.948269	-817	 5-Thiomethylfurfural	C6H6O2S	492	493	53.40%		 w9n11	52814	" (S,S)-N-[1(S)-(2-Furylethyl)]-1(S)-phenylethylamine"	C14H17NO	473	485	25.90%		 w9n11	223460	" 4-(2,4-Dimethylcyclohex-4-enyl)but-3-en-2-one"	C12H18O	413	536	4.60%		 w9n11	127109	met_192	4092	500	500	500	500	500	500	500	500	500	4.71E+06	4.67E+06	500	500	4.80E+06	4.41E+06	4.54E+06	1.53E+06	11.99859043	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	22.16729563	22.15499112	8.965784285	8.965784285	22.19460298	22.07234723	22.11426087	20.54510022	met192	10.77056277	0.095731617	-1.01630962	-1.033833361	-0.907767027	0.348222822	1.570960149	2.534832027	8.965784285	9.976719666	8.965784285	17.76269034	13.37539051	21.5772361	0	0	0	0	0	0	14.33156418	0.625597051	0.14493446	0	1	0	1	C6H6O2S	12.02261121	black	-1.418631617	-1.255579027	-1.266897303	2.817700714	2.862211721	2.863072802	3.007972144	2.944265998	2.924980826	2.982057223	2.964939574	3.084557772	2.975415795	-0.902007961	-0.914764625	2.887352616	2.85756988	2.829006033
11776	0.25	85	1582	5.319	63.948269	-566	" (-)-(1S,2S)-Methyl-(2-isopropenylcyclopropyl)acetate"	C9H14O2	686	699	77.90%	76273-95-5	 w9n11	74818	" (1R,6R)-6-Methyl-3-cyclohexene-1-carboxylic acid"	C8H12O2	636	648	15.90%		 w9n11	50497	" Undeca-2,5-diyn-1-ol"	C11H16O	585	588	3.19%		 w9n11	95763	met_196	4092	500	500	500	500	500	500	500	500	500	4.71E+06	4.67E+06	500	500	4.80E+06	4.41E+06	4.54E+06	1.53E+06	11.99859043	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	22.16729563	22.15499112	8.965784285	8.965784285	22.19460298	22.07234723	22.11426087	20.54510022	met196	10.77056277	0.095731617	-1.01630962	-1.033833361	-0.907767027	0.348222822	1.570960149	2.534832027	8.965784285	9.976719666	8.965784285	17.76269034	13.37539051	21.5772361	0	0	0	0	0	0	14.33156418	0.625597051	0.14493446	0	1	0	1	C9H14O2	12.02261121	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.274121431	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
33904	0.947022	40	6422	21.558001	122.036301	-100	" cis-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate"	C10H13NO3	949	992	17.40%	78582-65-7	 w9n11	168255	" trans-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate"	C10H13NO3	949	992	17.40%	78582-66-8	 w9n11	168256	" 2-(2,6-dimethylphenoxy)tetrahydro-2H-pyran"	C13H18O2	940	983	12.60%		 w9n11	198391	met_811	620096	485351	412216	500	500	500	500	500	500	370912	500	364550	19842	459582	402478	500	14160	500	19.24213206	18.88866894	18.65304098	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	18.50071742	8.965784285	18.47575718	14.27626983	18.80996277	18.6185504	8.965784285	13.78953364	8.965784285	met811	16.31168831	0.012175273	-1.01630962	1.414211726	-0.907767027	1.446733491	0.898567838	-0.5059804	8.965784285	18.92794732	8.965784285	15.31408629	17.23492767	10.57370074	0	0	0	0	0	0	14.20328926	0.631247039	0.048467697	0	1	1	2	C10H13NO3	5.660835668	red	-0.158751556	-0.446557095	-0.346638867	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
39139	1	10	7062	23.705002	106.998169	-338	" (2RS,5RS,6RS,8RS,10SR)-8-Methoxymethoxy-6-methoxymethoxymethyl-10-methyl-2-pivaloyloxyspiro[4.5]decane"	C21H38O6	867	999	6.47%		 w9n11	654473	" Methyl 4,6-O Benzylidene-?,D-xylo-hexopyranoside-3-ulose"	C14H16O6	863	994	5.47%		 w9n11	408634	" Ethyl 4,5,5-trimethyl-2,3-pentadienesulfonate"	C11H20O3S	858	989	4.40%		 w9n11	270820	met_869	500	12412	500	500	500	500	10723	10999	11049	9903	17359	96163	4242	16410	36391	91845	159684	23293	8.965784285	13.59944798	8.965784285	8.965784285	8.965784285	8.965784285	13.38842097	13.42508474	13.43162818	13.27364992	14.08339622	16.55319428	12.05052891	14.00228762	15.15129408	16.48691356	17.28486024	14.50760884	met869	15.96536797	0.013941064	-1.01630962	-0.900477456	0.33944866	0.449123735	0.692056085	1.01992399	8.965784285	10.51033885	13.41504463	14.63674681	13.73470353	16.09312755	0	0	0	0	0	0	13.67799227	0.65548979	0.048467697	0	1	1	2	C21H38O6	4.513738029	red	-1.418631617	0.003857114	0.165663115	0.156248902	-1.021077498	-0.996562187	-0.265573368	-0.899620229	-0.894633495	-0.158622913	-0.89416719	-0.91438692	-0.497248955	-0.902007961	-0.132208789	-0.937350513	-0.944790729	-0.967098111
36486	1	22	5434	18.242998	119.051064	113	" Benzaldehyde, 4-methyl- (CAS)"	C8H8O	934	968	42.40%	104-87-0	 w9n11	25639	" Benzaldehyde, 2-methyl-"	C8H8O	897	902	10.30%	529-20-4	 w9n11	25615	" Benzaldehyde, 2-methyl-"	C8H8O	897	902	10.30%	529-20-4	 mainlib	61648	met_837	6270	8002	9962	500	500	500	1602	500	500	30751	16695	21329	68205	500	15955	23569	14061	120839	12.61424973	12.96614491	13.2822197	8.965784285	8.965784285	8.965784285	10.64565843	8.965784285	8.965784285	14.90834571	14.02712847	14.38052871	16.05758988	8.965784285	13.96172099	14.52460293	13.77941158	16.88272662	met837	14.995671	0.020290412	-1.01630962	-0.221615354	-0.748198389	0.233235341	0.633100701	0.733583947	8.965784285	12.95420478	9.525742334	14.43866763	12.99503172	15.06224704	0	0	0	0	0	0	12.9951787	0.689931589	0.053741495	0	1	1	2	C8H8O	6.525849753	red	1.128633361	1.147706949	1.24887039	1.368819658	1.454035494	1.448630408	1.622848451	1.631930951	1.646024396	1.601854498	1.609042843	1.735249667	1.643615009	1.662214272	1.689444373	1.64043301	1.594553251	1.578913641
18315	0.999807	39	9139	30.674	105.033669	-625	" 2,2-difluoro-3-hydroxy-1-phenyl-1-hexanone"	C12H14F2O2	768	987	16.60%		 w9n11	260278	" 2-Phenylhexahydro-1,4-dioxoxino[2,3-b]-1,4-dioxin"	C12H14O4	761	959	12.70%		 w9n11	242398	" Benzoic acid, 1-methylpropyl ester"	C11H14O2	752	844	9.22%	3306-36-3	 mainlib	81009	met_315	56206	42776	25394	500	500	5318	15210	17013	10813	24478	16350	15668	14734	16623	17422	11593	9304	8262	15.77843653	15.38451396	14.63220004	8.965784285	8.965784285	12.37666806	13.89273253	14.05434994	13.40047922	14.57919807	13.99700302	13.93553341	13.84686153	14.02089315	14.08862263	13.50096633	13.18363538	13.01227534	met315	17.38528139	0.00796685	-0.700976494	0.410726677	0.442998136	0.519016103	0.55630105	0.229120002	10.10274554	15.26505018	13.78252057	14.17057816	13.9854591	13.23229235	0	0	0	0	0	0	14.08718007	0.717158828	0.048467697	0	1	1	2	C12H14F2O2	3.424192117	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.495942651	-0.59234311	-0.3110778	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30697	1	62	14229	47.750999	81.07003	-680	" 1,2-Dihydro-4-(4-chlorophenyl)-1-methyl-6-methylthio-2-phenyl-3H-indazol-3-one"	C21H17ClN2OS	600	600	56.20%		 w9n11	644246	" 1,3-dimethoxy-10-methyl-4,5-diphenyl-7a,8,10,10a-tetrahydro-7H-isoxazolo[4,3-c]pyrrolo[3,2,1-ij]quinoline"	C27H26N2O3	531	585	8.34%		 w9n11	710540	" Methyl 10-epi-7-methoxy-9-methyl-4,6,9-trihydroxy-5,12-dioxo-9-(triethylsilyloxy)-5,7,8,9,10,12-hexahydrotetracene-10-carboxylate"	C22H20O8	520	835	5.72%		 w9n11	692403	met_711	15682	254484	123146	500	500	500	7923	500	500	33797	500	500	500	49194	33815	500	128280	500	13.93682194	17.95721543	16.91001024	8.965784285	8.965784285	8.965784285	12.95183109	8.965784285	8.965784285	15.04460757	8.965784285	8.965784285	8.965784285	15.58619475	15.04537573	8.965784285	16.96893673	8.965784285	met711	10.04329004	0.12284078	-1.01630962	0.680585725	-0.529138628	0.299548497	-0.343535365	-0.213487767	8.965784285	16.26801587	10.29446655	10.99205871	13.19911825	11.63350177	0	0	0	0	0	0	12.47743223	0.718560046	0.170498599	0	1	0	1	C21H17ClN2OS	1.697766156	black	0.74408164	-0.126319817	0.039325823	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.867434389	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
43690	1	29	14229	47.750999	81.07003	-1647	 Supraene	C30H50	531	551	13.90%	7683-64-9	 replib	8702	" 2,6,10,14,18,22-TETRACOSAHEXAENE, 2,6,10,15,19,23-HEXAMETHYLC30H50?"	MF: 531	551	13.90%	7683-64-9		 w9n11	690818	" 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)- (CAS)"	C30H50	531	551	13.90%	111-02-4	 w9n11	690835	met_956	15682	254484	123146	500	500	500	7923	500	500	33797	500	500	500	49194	33815	500	128280	500	13.93682194	17.95721543	16.91001024	8.965784285	8.965784285	8.965784285	12.95183109	8.965784285	8.965784285	15.04460757	8.965784285	8.965784285	8.965784285	15.58619475	15.04537573	8.965784285	16.96893673	8.965784285	met956	10.04329004	0.12284078	-1.01630962	0.680585725	-0.529138628	0.299548497	-0.343535365	-0.213487767	8.965784285	16.26801587	10.29446655	10.99205871	13.19911825	11.63350177	0	0	0	0	0	0	12.47743223	0.718560046	0.170498599	0	1	0	1	C30H50	1.697766156	black	0.065614038	-0.018900348	-0.215248305	0.116485277	-0.030631144	-0.075394512	-0.929047357	0.086807919	-0.190271206	0.048849321	0.138278037	-0.91438692	0.218507619	-0.042493544	-0.914764625	0.157379641	0.212815027	0.216893219
587	1	65	13828	46.406002	57.070354	-503	 Tricosane (CAS)	C23H48	825	910	15.10%	638-67-5	 w9n11	528817	 Eicosane (CAS)	C20H42	820	878	12.20%	112-95-8	 w9n11	416894	 Heptadecane (CAS)	C17H36	817	868	10.80%	629-78-7	 w9n11	297252	met_15	610927	829294	457790	500	500	500	500	500	111486	500	500	500	500	500	500	500	48458	62267	19.22064048	19.66152413	18.80432642	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.76650303	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.56444724	15.92618015	met15	14.1991342	0.027489124	-1.01630962	1.495123269	-0.18741045	-0.909665007	-0.920334869	0.295541128	8.965784285	19.22883034	11.56602387	8.965784285	8.965784285	13.48547056	0	0	0	0	0	0	12.44237867	0.720584426	0.065061594	0	1	1	2	C23H48	1.229805446	red	-0.211227878	-0.177363036	-0.372661021	0.11276522	-1.021077498	0.095919462	-0.929047357	0.273038948	-0.894633495	0.051423214	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.001607912	-0.944790729	-0.967098111
26102	0.77624	57	13828	46.406002	57.070354	-591	 Tricosane (CAS)	C23H48	778	818	24.40%	638-67-5	 w9n11	528817	 Pentatriacontane (CAS)	C35H72	765	807	15.80%	630-07-9	 w9n11	765470	 Tricosane (CAS)	C23H48	759	802	24.40%	638-67-5	 w9n11	528816	met_537	610927	829294	457790	500	500	500	500	500	111486	500	500	500	500	500	500	500	48458	62267	19.22064048	19.66152413	18.80432642	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.76650303	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.56444724	15.92618015	met537	14.1991342	0.027489124	-1.01630962	1.495123269	-0.18741045	-0.909665007	-0.920334869	0.295541128	8.965784285	19.22883034	11.56602387	8.965784285	8.965784285	13.48547056	0	0	0	0	0	0	12.44237867	0.720584426	0.065061594	0	1	1	2	C23H48	1.229805446	red	0.093148957	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.025163574	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29725	1	45	13828	46.406002	57.070354	-185	 n-cetyl thiocyanate	C17H33NS	886	943	11.00%		 w9n11	418640	 n-Cetyl thiocyanate	C17H33NS	886	943	11.00%		 w9n11	418641	 Docosane (CAS)	C22H46	877	931	7.95%	629-97-0	 w9n11	493291	met_644	610927	829294	457790	500	500	500	500	500	111486	500	500	500	500	500	500	500	48458	62267	19.22064048	19.66152413	18.80432642	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.76650303	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.56444724	15.92618015	met644	14.1991342	0.027489124	-1.01630962	1.495123269	-0.18741045	-0.909665007	-0.920334869	0.295541128	8.965784285	19.22883034	11.56602387	8.965784285	8.965784285	13.48547056	0	0	0	0	0	0	12.44237867	0.720584426	0.065061594	0	1	1	2	C17H33NS	1.229805446	red	2.280969486	-1.255579027	1.237494736	-1.031289174	-1.021077498	-0.996562187	-0.929047357	1.139809155	-0.894633495	1.780256469	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20770	1	110	12119	40.672001	87.044212	-579	" Hexadecanoic acid, methyl ester"	C17H34O2	651	675	55.50%	112-39-0	 replib	10416	" Hexadecanoic acid, methyl ester (CAS)"	C17H34O2	647	693	55.50%	112-39-0	 w9n11	382588	" Pentadecanoic acid, 14-methyl-, methyl ester (CAS)"	C17H34O2	631	631	25.30%	5129-60-2	 w9n11	382650	met_371	188321	160506	157653	500	14177	500	15890	11674	12366	20732	13173	12122	9139	11718	15505	25126	14926	17007	17.52283436	17.2922677	17.2663931	8.965784285	13.79126466	8.965784285	13.9558315	13.51101135	13.59409129	14.33957168	13.68529632	13.56534013	13.1578206	13.51643873	13.92044591	14.6168934	13.86553997	14.05384105	met371	14.04329004	0.029156311	-0.565866574	0.985120664	0.416339987	0.390046443	0.469090566	0.490654372	10.57427774	17.36049839	13.68697805	13.86340271	13.53156841	14.17875814	0	0	0	0	0	0	14.52424114	0.728043389	0.067388999	0	1	1	2	C17H34O2	2.140150714	red	-0.894577118	-1.255579027	0.347062236	-1.031289174	0.444321547	0.345675711	-0.929047357	0.372112855	-0.894633495	-0.952450498	0.308165309	0.48670466	0.580073173	0.440138954	0.8398185	-0.937350513	-0.944790729	0.473157411
21454	1	264	12617	42.343002	71.049232	-1374	 trans-2-Hexadecenoic acid	C16H30O2	450	489	18.60%	929-79-3	 mainlib	5965	 trans-2-Hexadecenoic acid	C16H30O2	450	489	18.60%	929-79-3	 w9n11	336565	" 2H-Pyran-2-one, tetrahydro-6-nonyl-"	C14H26O2	418	486	4.97%	2721-22-4	 mainlib	72165	met_399	156407	113505	97622	500	500	7756	13166	12022	10656	16149	9497	6389	7827	7062	8273	13933	10498	13210	17.25494556	16.79239633	16.57491869	8.965784285	8.965784285	12.92109709	13.68452948	13.5533893	13.37937837	13.97915721	13.21325614	12.64137442	12.93424373	12.78586111	13.01419487	13.76621831	13.35782688	13.68934285	met399	16.01731602	0.013661327	-0.650644523	0.851958631	0.374682969	0.213173077	0.302327472	0.331781792	10.28422189	16.87408686	13.53909905	13.27792926	12.91143323	13.60446268	0	0	0	0	0	0	14.04140222	0.732421287	0.048467697	0	1	1	2	C16H30O2	1.677945083	red	0.586698529	0.591804968	0.62951474	0.296891657	0.223274459	-0.996562187	0.320923802	-0.899620229	-0.894633495	0.400193163	0.347782982	0.216314999	0.364091818	0.558069165	0.380504079	-0.937350513	0.527625562	0.157586806
25651	1	122	12617	42.343002	71.049232	-1682	" 2-Pyrrolidinone, 1-methyl- (CAS)"	C5H9NO	420	768	35.10%	872-50-4	 w9n11	9920	 4-METHYL-3-OXO-1-CYCLOHEXENYL 2-METHYLPROPIONAT	C11H16O3	393	621	10.30%		 w9n11	171438	" (2'E,4'Z)-N-(1'-methylundeca-2',4'-dienyl)acetamide"	C14H25NO	370	616	3.76%		 w9n11	247004	met_503	156407	113505	97622	500	500	7756	13166	12022	10656	16149	9497	6389	7827	7062	8273	13933	10498	13210	17.25494556	16.79239633	16.57491869	8.965784285	8.965784285	12.92109709	13.68452948	13.5533893	13.37937837	13.97915721	13.21325614	12.64137442	12.93424373	12.78586111	13.01419487	13.76621831	13.35782688	13.68934285	met503	16.01731602	0.013661327	-0.650644523	0.851958631	0.374682969	0.213173077	0.302327472	0.331781792	10.28422189	16.87408686	13.53909905	13.27792926	12.91143323	13.60446268	0	0	0	0	0	0	14.04140222	0.732421287	0.048467697	0	1	1	2	C5H9NO	1.677945083	red	1.347525174	1.285664723	1.275400501	1.297848012	1.277179252	1.057969579	-0.929047357	-0.899620229	-0.894633495	1.126873212	0.99033345	-0.91438692	-0.912222436	-0.902007961	1.142332297	1.183060472	1.177515945	1.276183109
26852	1	162	12617	42.343002	71.049232	-1844	 1-Azido-2-hydroxyoctan-3-one	C8H15N3O2	410	738	11.40%		 w9n11	143326	" 2-Pyrrolidinone, 1-methyl- (CAS)"	C5H9NO	402	774	8.52%	872-50-4	 w9n11	9920	 1-Carboxy-2-(hydroxymethyl)cyclopropane	C5H8O3	389	688	5.50%		 w9n11	21906	met_549	156407	113505	97622	500	500	7756	13166	12022	10656	16149	9497	6389	7827	7062	8273	13933	10498	13210	17.25494556	16.79239633	16.57491869	8.965784285	8.965784285	12.92109709	13.68452948	13.5533893	13.37937837	13.97915721	13.21325614	12.64137442	12.93424373	12.78586111	13.01419487	13.76621831	13.35782688	13.68934285	met549	16.01731602	0.013661327	-0.650644523	0.851958631	0.374682969	0.213173077	0.302327472	0.331781792	10.28422189	16.87408686	13.53909905	13.27792926	12.91143323	13.60446268	0	0	0	0	0	0	14.04140222	0.732421287	0.048467697	0	1	1	2	C8H15N3O2	1.677945083	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.36657186	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42383	1	10	2147	7.214	93.990517	-119	 (-)-N-(2S)-Carbomethoxypelletierine	C10H17NO3	833	945	77.20%		 w9n11	179139	" (2S,3S)-1,1-Dibromo-1-fluoro-2,3-butanediol"	C4H7Br2FO2	742	856	6.53%		 w9n11	361860	 3-Piperidino-1-butanol	C11H23NO	742	855	6.53%		 w9n11	143801	met_936	500	500	500	500	500	500	500	500	16882	18347	28522	500	13434	14152	14068	24940	32108	30570	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	14.04319821	14.16325656	14.79978753	8.965784285	13.71360131	13.78871833	13.78012962	14.60617384	14.97064518	14.89982893	met936	16.58874459	0.010919646	-1.01630962	-1.313702649	-0.438893756	0.454999793	0.113505586	0.66890069	8.965784285	8.965784285	10.65825559	12.64294279	13.76081642	14.82554932	0	0	0	0	0	0	12.17066968	0.736671401	0.048467697	0	1	1	2	C10H17NO3	13.02890449	red	-1.418631617	-1.255579027	-1.266897303	-0.111302421	-0.092098558	-0.183677653	-0.167176432	-0.18164276	-0.894633495	0.060794838	-0.164402092	-0.91438692	-0.912222436	-0.183753154	-0.914764625	0.074073569	-0.944790729	-0.967098111
23077	1	21	13322	44.708	225.256714	-240	" Trimethylester of 1-Methyl-3,4,5-pyrazoltricarboxylic acid"	C10H12N2O6	806	902	43.40%	20544-67-6	 w9n11	339568	 2-(5-[4-Trifluoromethyl]phenyl-2-furyl)ethanol	C13H11F3O2	784	880	17.10%		 w9n11	340304	" (1R*,2S*)-1-Hydroxy-2-(methoxycarbonyl)-2-methyl-5-methylenecycloheptan-3-one, Ethylene Acetal"	C13H20O5	776	870	12.80%		 w9n11	340506	met_439	4448	43636	39697	500	500	500	2677	17104	7085	5666	500	3764	3220	500	500	7371	7421	5875	12.11894107	15.41323124	15.27674236	8.965784285	8.965784285	8.965784285	11.38640142	14.06204614	12.79055214	12.46811489	8.965784285	11.87805091	11.65284497	8.965784285	8.965784285	12.84764464	12.85739789	12.52037314	met439	12.69264069	0.048184946	-1.01630962	0.135115615	0.149317733	-0.656618173	-0.308063064	0.093527984	8.965784285	14.26963822	12.74633323	11.10398336	9.861471181	12.74180522	0	0	0	0	0	0	12.14464624	0.738249934	0.093439143	0	1	1	2	C10H12N2O6	5.038398363	red	0.794831728	0.929076083	0.943132444	1.010950663	-1.021077498	0.935827107	0.911947005	0.886449537	0.87169505	0.984024465	0.910803315	0.952163246	0.948922311	0.928735929	0.917515385	1.080501344	1.038986959	-0.967098111
39147	1	12	2287	7.684	108.056602	-591	" 1,2-Ethanediol, 1,2-diphenyl- (CAS)"	C14H14O2	777	955	15.70%	492-70-6	 w9n11	221282	 meta - cresol AND para - cresol	C7H8O	772	974	12.70%		 w9n11	15200	" Phenol, 2-methyl- (CAS)"	C7H8O	766	966	9.96%	95-48-7	 w9n11	15103	met_870	5547	4871	4531	500	1023	500	500	500	500	12902	35319	31867	5309	2692	500	33327	43492	40088	12.43749201	12.25000227	12.14561378	8.965784285	9.99859043	8.965784285	8.965784285	8.965784285	8.965784285	13.6553071	15.10815688	14.95977559	12.37422443	11.39446269	8.965784285	15.02440384	15.40846243	15.29088282	met870	15.96536797	0.013941064	-0.919900494	-0.406765981	-0.907767027	-0.357158238	0.670070111	0.783749182	9.310053	12.27770268	8.965784285	14.57441319	10.91149047	15.2412497	0	1	0	0	0	1	12.39412806	0.751166436	0.048467697	0	1	1	2	C14H14O2	14.06254581	red	-1.418631617	-0.015903447	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.331250824	0.344534954	0.342560203	0.273827015	0.52866527	1.27367597	-0.040729435	0.538381753	0.849718886	1.151213776	1.3511765	0.557381693
1698	1	13	2510	8.432	71.049118	-185	" 3-Methyl-3-butene-1,2-diol"	C5H10O2	888	966	12.90%		 w9n11	12213	" 5,5-Dideuteriomethoxycyclohexane"	C7H12D2O	874	953	8.06%		 w9n11	20883	 Acrolein oxime	C3H5NO	862	996	5.37%	5314-33-0	 w9n11	1848	met_36	3948	2293	2657	500	500	16893	146514	189674	161111	23777	41797	38024	6473	500	6188	38978	58968	62759	11.94690627	11.16302064	11.37558251	8.965784285	8.965784285	14.04413794	17.160679	17.53316241	17.29769547	14.53727908	15.35111178	15.21462269	12.66021879	8.965784285	12.59525748	15.25037245	15.84764464	15.93753474	met36	16.55411255	0.01106949	-0.54682041	-0.620091838	1.436835588	-0.216635924	0.800771168	0.904363873	10.65856884	11.49516981	17.33051229	15.03433785	11.40708685	15.67851728	0	0	0	0	0	0	14.18912482	0.751178735	0.048467697	0	1	1	2	C5H10O2	8.426128795	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.191807251	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7626	0.914013	78	11341	38.062	99.044273	-1647	" 1,5-Heptadien-4-ol, 4,6-dimethyl-1-(methylthio)-, (E)-"	C10H18OS	515	555	13.40%	97369-75-0	 mainlib	71895	" 1,5-Heptadien-4-ol, 4,6-dimethyl-1-(methylthio)-, (E)-"	C10H18OS	515	555	13.40%	97369-75-0	 w9n11	145567	" 6,6-Dimethyl-9-methylene-undecane-2,5,10-trione"	C14H22O3	503	558	8.91%	70412-59-8	 mainlib	10660	met_107	79375	92108	71235	500	500	500	4710	2961	500	5579	500	500	3231	500	500	5103	4359	4650	16.27639707	16.49103885	16.12029864	8.965784285	8.965784285	8.965784285	12.20151134	11.53186878	8.965784285	12.44579084	8.965784285	8.965784285	11.65776504	8.965784285	8.965784285	12.31712993	12.08978149	12.183015	met107	14.06060606	0.028966439	-1.01630962	0.692795083	-0.361762492	-0.656154839	-0.590128518	-0.057130641	8.965784285	16.29591152	10.89972147	10.12578647	9.863111202	12.19664214	0	0	0	0	0	0	11.87623456	0.754934928	0.067236874	0	1	1	2	C10H18OS	2.602182571	red	0.605252435	0.757703534	0.715429281	-1.031289174	-1.021077498	-0.996562187	-0.006977284	-0.183676697	-0.894633495	0.038168555	-0.89416719	-0.91438692	-0.151691932	-0.902007961	-0.914764625	-0.006705584	-0.082604202	-0.082082138
24089	0.769501	63	12938	43.419998	85.101341	-1709	 N-D2-BENZAMIDE	C7H5D2NO	479	791	20.70%	33093-38-8	 w9n11	26235	" Benzoic acid, 2-methylpropyl ester (CAS)"	C11H14O2	469	799	14.60%	120-50-3	 w9n11	125856	 3-hydroxycarbonylpyridine	C13H21N5O4	462	822	11.20%		 w9n11	493671	met_468	171219	141898	137216	500	500	500	500	44410	500	500	500	26682	500	500	8440	500	500	500	17.38548328	17.11449473	17.06608919	8.965784285	8.965784285	8.965784285	8.965784285	15.43859695	8.965784285	8.965784285	8.965784285	14.70357919	8.965784285	8.965784285	13.04302728	8.965784285	8.965784285	8.965784285	met468	15.48051948	0.016831188	-1.01630962	0.938092577	-0.305790439	-0.521972465	-0.368778361	-0.949746451	8.965784285	17.18868907	11.12338851	10.87838259	10.32486528	8.965784285	0	0	0	0	0	0	11.69622195	0.766553878	0.049713917	0	1	1	2	C7H5D2NO	1.959957276	red	0.68658027	0.691315914	0.70908881	0.639234767	0.55026056	0.464104431	0.565129787	0.474294615	0.398880327	0.556220767	0.471013951	0.48862199	0.507458993	0.586190042	0.498234379	0.633767757	0.552627885	0.66770923
46132	1	15	12692	42.593998	219.173798	-107	 (+-)-Tremulenolide A	C15H22O2	970	980	25.90%		 w9n11	278282	" 5-(Butylcarbamoyl)benzo[1,2-c]-1,2,5-oxadiazole"	C11H13N3O2	961	972	18.80%		 w9n11	233416	" 4,5-Dihydro-N-methyl-3-phenyl-1H-pyrazole-1-carbothioamide"	C11H13N3S	949	959	12.50%	88499-56-3	 w9n11	233432	met_1004	4504	3426	3328	500	500	3817	10971	13036	14248	6017	9804	17356	7634	7616	12956	5327	5767	9759	12.13699111	11.74230944	11.70043972	8.965784285	8.965784285	11.89822347	13.42140741	13.67021364	13.7984718	12.55482864	13.25915477	14.08314687	12.89822347	12.89481776	13.66133275	12.37910757	12.49360531	13.25251761	met1004	16.77922078	0.010129823	-0.745208265	-0.520887218	0.399255305	0.281702162	0.310024444	0.083824978	9.943264014	11.85991342	13.63003095	13.29904343	13.151458	12.70841016	0	0	0	0	0	0	12.92977119	0.76902088	0.048467697	0	1	1	2	C15H22O2	5.145649817	red	-0.540708641	-0.512756359	-0.509196654	-1.031289174	-1.021077498	-0.183258122	0.340650818	0.412926485	0.444188613	0.069207268	0.299504187	0.561361876	0.198758747	0.221656422	0.424691318	0.010505168	0.028846428	0.212123337
29556	0.938449	62	13101	43.966999	71.085732	-740	 5-(Tetrahydro-2-furyl)propanoic acid	C7H12O3	532	837	60.00%		 w9n11	56809	" (3R*,4R*)/(3R*,4S*)-3,4-Dimethyl-5-hexene-1,4-diol"	C8H16O2	458	743	7.98%		 w9n11	57501	 Ethyl (3Z)-2-fluorohex-3-enoate	C8H13FO2	453	813	6.43%		 w9n11	86383	met_642	5.27E+06	500	262965	500	500	500	500	79326	500	387995	500	500	500	500	500	500	500	500	22.32937153	8.965784285	18.00451127	8.965784285	8.965784285	8.965784285	8.965784285	16.27550618	8.965784285	18.56567854	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met642	10.12987013	0.119288374	-1.01630962	0.754295065	-0.227957232	-0.909665007	-0.009432547	-0.949746451	8.965784285	16.43322236	11.40235825	12.16574903	8.965784285	8.965784285	0	0	0	0	0	0	11.58657964	0.773807678	0.167498184	0	1	0	1	C7H12O3	1.616797453	black	-0.498583478	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.595659277	-0.34403795	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.490366166	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22465	1	56	9326	31.301001	121.029198	-1618	 2-Hydroxy-3-pyrazin-2-ylacrylic acid	C7H6N2O3	467	560	14.60%		 w9n11	97913	 2-Hydroxy-3-pyrazin-2-ylacrylic acid	C7H6N2O3	467	560	14.60%		 mainlib	66495	" 3-Decene-2,9-dione, 4-methyl-6-methylene-, EC12H18O2?"	MF: 461	491	11.50%	 mainlib		10312		met_431	38542	31886	21735	6228	500	500	10888	10239	7052	7575	9938	7790	7875	10736	11135	5071	4097	500	15.23414382	14.96063551	14.40773248	12.60455323	8.965784285	8.965784285	13.41045135	13.3217872	12.78381676	12.88703017	13.27873983	12.92740761	12.94306421	13.39016896	13.44281394	12.30805456	12.00035218	8.965784285	met431	15.94805195	0.014035526	-0.678298905	0.301966628	0.272112461	0.312368469	0.232263362	-0.361203167	10.17870727	14.86750393	13.17201844	13.0310592	13.25868237	11.09139701	0	0	0	0	0	0	13.08413219	0.777942864	0.048467697	0	1	1	2	C7H6N2O3	3.866623882	red	0.164632595	0.256085527	0.004539001	0.571183581	0.560704543	0.66243779	0.797399897	0.808769842	1.0137604	0.611809043	0.773064025	0.859912948	0.909907376	0.905401714	0.880203871	0.340045718	0.407697628	0.424684826
30945	1	15	1278	4.299	96.056839	109	" Furan, 2,5-dimethyl- (CAS)"	C6H8O	922	967	57.90%	625-86-5	 w9n11	8186	" N-(Buta-2,3-dien-2-yl)azomethane"	C5H8N2	900	944	22.90%		 w9n11	8095	" Furan, 2,5-dimethyl- (CAS)"	C6H8O	878	895	57.90%	625-86-5	 w9n11	8181	met_727	70115	59973	62216	3515	5382	9482	4117	4048	4154	102196	153847	128880	238192	169050	162095	123729	166706	174182	16.0974355	15.87202552	15.92499802	11.77930897	12.39392668	13.21097568	12.00737773	11.98299357	12.0202855	16.6409792	17.23113679	16.97566887	17.86176543	17.36709049	17.30648006	16.91682416	17.3469465	17.41023602	met727	18.77056277	0.004569185	-0.042486926	0.603039903	-0.056180383	1.522078284	1.343900618	1.331587678	12.46140378	15.96481968	12.00355227	16.94926162	17.51177866	17.22466889	0	1	0	0	0	1	15.93081623	0.782220044	0.048467697	0	1	1	2	C6H8O	22.34399605	red	0.033794052	0.077884539	0.133739582	0.440998683	0.334391033	0.354739761	1.33320294	0.619842511	1.251669043	0.632580767	0.386381781	0.553765974	0.85969951	0.861128426	0.818627327	0.513028202	0.407164036	0.358248295
32038	1	46	8931	29.976002	58.041435	-2259	 Tridec-12-en-2-one	C12H24O	525	768	10.60%		 w9n11	142364	 2-Dodecanone	C12H24O	519	557	8.34%	6175-49-1	 mainlib	27956	 2-Dodecanone	C12H24O	519	557	8.34%	6175-49-1	 w9n11	142166	met_763	22191	12405	11794	500	500	500	2606	2041	2490	5178	2514	2450	500	500	500	3035	3786	2510	14.43768706	13.59863411	13.52576548	8.965784285	8.965784285	8.965784285	11.34762137	10.99506047	11.28193003	12.33817925	11.29576893	11.25856603	8.965784285	8.965784285	8.965784285	11.5674808	11.8864587	11.29347165	met763	16.32900433	0.012092884	-1.01630962	0.025550685	-0.278911521	-0.909665007	-0.164008794	-0.226793343	8.965784285	13.85402888	11.20820395	11.63083807	8.965784285	11.58247038	0	0	0	0	0	0	11.44826512	0.783156591	0.048467697	0	1	1	2	C12H24O	1.936263382	red	-0.267295441	0.047765724	-0.036979476	0.217174445	0.223719856	-0.996562187	-0.929047357	-0.899620229	-0.57016857	-0.36603718	-0.395589894	-0.321908345	-0.469364095	-0.065962061	-0.070669849	0.065315301	-0.123450531	0.104606122
32375	1	12	4083	13.71	62.017921	-941	 4-tert-Butyl(diphenyl)silylbutan-2-ol	C20H28OSi	689	868	21.40%		 w9n11	498251	" 1,3-Bis(tetrahydrofurfuryl)benzene"	C16H22O2	682	806	16.40%	62113-38-6	 w9n11	313116	" Benzyl-2,3,4-tri-O-(3-methylbutyl)-?,L-aribinopyranoside"	C27H46O5	654	999	4.72%		 w9n11	734657	met_783	4645	3818	3837	4791	3946	500	41903	53029	43933	13531	47362	55045	18113	21544	28041	8709	11382	19125	12.18146288	11.89860139	11.90576305	12.2261111	11.94617524	8.965784285	15.35476592	15.69449392	15.4230174	13.72398084	15.53144238	15.7483239	14.14473789	14.39499851	14.77525018	13.08829136	13.47446646	14.22317213	met783	17.45454545	0.007750177	-0.43524307	-0.483882165	0.921180159	0.648020599	0.791615268	0.328710042	11.04602354	11.99527577	15.49075908	15.00124904	14.43832886	13.59530998	0	0	0	0	0	0	14.10418455	0.783173497	0.048467697	0	1	1	2	C20H28OSi	4.523553683	red	-1.418631617	-1.255579027	-1.266897303	-0.384227006	-0.346541023	-0.288258262	-0.430551861	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47179	1	124	11652	39.105	105.03759	-1008	" 1-Trichloroacetyl-1,2,3,4-tetrachloroquinoline"	C11H10Cl3NO	615	835	40.00%		 w9n11	400105	" 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline"	C11H10Cl3NO	603	847	26.70%		 w9n11	400104	" 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane isomer"	C15H21NO5	564	707	6.28%		 w9n11	451013	met_1037	45876	38211	33438	500	500	500	500	6654	3956	500	5862	2836	1030	500	500	6838	500	500	15.48545199	15.22170039	15.02920094	8.965784285	8.965784285	8.965784285	8.965784285	12.70000615	11.94982671	8.965784285	12.51717725	11.46964182	10.00842862	8.965784285	8.965784285	12.73935871	8.965784285	8.965784285	met1037	13.47186147	0.036125567	-1.01630962	0.405836483	-0.284920409	-0.811476734	-0.350519489	-0.600448161	8.965784285	15.24545111	11.20520572	10.98420112	9.313332397	10.22364243	0	0	0	0	0	0	11.39436655	0.786861143	0.076784538	0	1	1	2	C11H10Cl3NO	2.686039893	red	0.386285684	0.41810878	0.413114985	-1.031289174	-1.021077498	-0.996562187	-0.929047357	0.142236343	-0.067950214	-0.952450498	0.09321467	-0.192322639	-0.617657617	-0.902007961	-0.914764625	0.110544356	-0.944790729	-0.967098111
19381	0.999753	111	12582	42.224998	74.036758	-797	 METHOXY-3-METHYLCHOLANTHRENE	C22H18O	456	706	71.40%		 w9n11	461447	 3-DIPHENLYPHOSPHINOYL-2-METHYLHEX-1-ENE	C19H23OP	419	834	17.40%		 w9n11	460759	 4-(4-Methoxycarbonylaminophenyl)-2-amino-5-cyano-6-methooxypyridine	C15H14N4O3	348	697	2.47%		 w9n11	458776	met_331	28553	23687	20393	500	500	500	500	2996	2812	5294	3675	500	500	500	9093	6554	500	500	14.80135471	14.53180787	14.3157864	8.965784285	8.965784285	8.965784285	8.965784285	11.54882191	11.45738088	12.37014248	11.84352853	8.965784285	8.965784285	8.965784285	13.15054064	12.67815996	8.965784285	8.965784285	met331	12.25974026	0.056418916	-1.01630962	0.21529424	-0.437456295	-0.51174935	-0.330610018	-0.606112981	8.965784285	14.54964966	10.65732902	11.05981843	10.36070307	10.20324284	0	0	0	0	0	0	11.36614861	0.788814628	0.105627124	0	1	0	1	C22H18O	1.753386892	black	-0.008403699	0.019490418	-0.081704593	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20867	0.999945	162	11706	39.285999	135.08075	-702	" 1-Bromo-2-chloro-1,1,2,2-tetrafluoroethane"	C2BrClF4	590	925	38.10%	354-53-0	 w9n11	218455	" Hexadecane, 1-bromo-"	C16H33Br	515	547	4.95%	112-82-3	 mainlib	24350	" Hexadecane, 1-bromo-"	C16H33Br	515	547	4.95%	112-82-3	 w9n11	475922	met_374	127896	57134	96328	500	500	500	500	500	500	500	500	500	500	500	500	500	40744	39588	16.96461162	15.80206192	16.55566759	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.3143	15.27277556	met374	14.73593074	0.022413071	-1.01630962	0.735071472	-0.907767027	-0.909665007	-0.920334869	0.212614353	8.965784285	16.44078038	8.965784285	8.965784285	8.965784285	13.18428662	0	0	0	0	0	0	11.30448397	0.793117519	0.057436806	0	1	1	2	C2BrClF4	3.438394172	red	-1.418631617	-1.255579027	-1.266897303	-0.419150788	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
11155	1	24	11741	39.403999	163.108383	-1051	 [15-13C2H3]Dihydro-epi-deoxyarteannuin B	C15H22O2	524	601	35.90%		 w9n11	278595	" [15-13C,D3]-Dihydro-epi-deoxyarteannuin B"	C15H22O2	524	601	35.90%		 w9n11	278598	" 1,12-dichlor-9-oxapentacyclo[6.2.2.0(2,7).0(3,5).0(4,6)]dodec-11-en-10-on"	C11H8Cl2O2	481	748	7.92%	96598-17-3	 w9n11	299831	met_181	16076	12662	12965	500	500	500	500	500	1662	3807	500	500	4183	3878	500	2151	6545	6853	13.97262086	13.62821768	13.66233459	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.69870467	11.89443885	8.965784285	8.965784285	12.03032228	11.92109709	8.965784285	11.07079181	12.67617748	12.74251997	met181	13.59307359	0.034527216	-1.01630962	-0.002114462	-0.747740671	-0.339340252	-0.642444491	-0.067246883	8.965784285	13.75439104	9.543424412	9.942002475	10.97240122	12.16316309	0	0	0	0	0	0	11.27507645	0.795186119	0.074408553	0	1	1	2	C15H22O2	4.139386538	red	-0.165660725	-0.146544962	-0.02129459	-0.082885218	0.088129318	0.032749778	0.326197374	0.309933838	0.283743416	-0.070300632	0.235546905	0.336360763	-0.055502559	0.377487605	0.375057325	0.330821684	0.287945881	0.17831177
30967	1	24	6410	21.517	51.023087	165	" 2,5-Dimethylpyrrole-3-arboxaldehyde"	C7H9NO	904	966	79.40%		 w9n11	28047	 2-2H-4-Pyridyl(dimethyl)amine	C7H9DN2	832	951	11.10%		 w9n11	27159	" 2-Formyl-4,5-dimethyl-pyrrole"	C7H9NO	771	921	1.92%	53700-95-1	 w9n11	27990	met_728	84199	61720	52132	3597	500	500	500	500	500	51574	500	46580	500	60307	50159	500	500	8766	16.36151548	15.91345044	15.66988159	11.81257844	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.65435632	8.965784285	15.50742302	8.965784285	15.88003785	15.61422097	8.965784285	8.965784285	13.09770296	met728	10.71861472	0.097472121	-0.751866633	0.607541598	-0.907767027	0.381650312	0.343149218	-0.570868429	9.914715671	15.98161584	8.965784285	13.37585454	13.48668103	10.34309051	0	1	0	0	0	1	12.43060524	0.797605223	0.146749694	0	1	0	1	C7H9NO	2.371291862	black	1.251654048	1.323108652	-1.266897303	-1.031289174	1.053770006	-0.996562187	2.07614414	2.013243738	1.92441311	2.66556397	2.862460023	3.074409818	1.655139409	1.656527322	1.736723362	2.919771865	2.886022473	2.8448282
8602	1	6	5255	17.642	119.04924	105	 Te(Se)-Phenyl 2-methyl(seleno)telluroperbenzoate	C14H12OSeTe	981	981	32.30%		 w9n11	684189	" 1,2-bis(p-Tolyl)ethanone"	C16H16O	957	957	10.80%		 w9n11	251348	 2-(2-propyl)-(2H)-isobenzofuran	C11H14O	954	954	9.55%	117436-88-1	 w9n11	91169	met_131	13009	7778	8038	500	500	500	3665	500	500	5631	3571	3742	3091	2843	500	500	4605	500	13.66722245	12.92518352	12.97262086	8.965784285	8.965784285	8.965784285	11.83959748	8.965784285	8.965784285	12.45917544	11.80211242	11.86959384	11.59385794	11.47319838	8.965784285	8.965784285	12.16898544	8.965784285	met131	13.36796537	0.037550857	-1.01630962	-0.156693133	-0.634787972	-0.423141314	-0.046865989	-0.655064489	8.965784285	13.18834228	9.923722017	12.04362723	10.67761354	10.033518	0	0	0	0	0	0	11.17336461	0.802424748	0.07888591	0	1	1	2	C14H12OSeTe	6.748058043	red	-0.476691025	-0.315996729	-0.292353292	-0.023699216	-0.193574907	-0.202146706	-0.22447403	-0.012973785	-0.035461947	-0.27839524	-0.217145862	-0.234595522	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	0.24436786
16494	1	52	10751	36.082001	172.051468	122	 4-[(t-Butyl)dimethylsilyl]oxy-1-(t-butoxycarbonyl)-5-(iso-butyl)-2-pyrrolidinone	C19H37NO4Si	784	784	64.80%		 w9n11	628627	 Ethyl 3-methylquinoxaline-2-carboxylate	C12H12N2O2	764	764	29.50%		 w9n11	225426	" (2RS,6RS)-tert-Butyl 6-methyl-4-phenyl-1,2,3,4-tetrahydropyridine-2-carboxylate"	C17H23NO2	707	707	5.53%		 w9n11	390654	met_276	4136	500	500	500	500	500	4223	500	4114	4191	4297	4014	4083	4185	5191	500	2595	2667	12.01402047	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.04405253	8.965784285	12.00632608	12.03307881	12.06911406	11.9708249	11.99541385	12.03101191	12.34179677	8.965784285	11.34151882	11.38100211	met276	16.45021645	0.011531008	-1.01630962	-1.032409467	-0.334588582	-0.011134799	-0.052821341	-0.509723762	8.965784285	9.981863013	11.00538763	12.02433926	12.12274084	10.56276841	0	0	0	0	0	0	11.13941983	0.80486995	0.048467697	0	1	1	2	C19H37NO4Si	4.768346079	red	1.025812768	0.931490429	0.98762487	0.151779845	0.171437346	0.108097639	0.429719927	0.195901582	0.144830126	0.352671214	0.24296359	0.043676354	0.10699354	0.286170661	0.129789019	0.251069589	0.270985958	0.107369155
19158	1	52	14167	47.542999	57.070404	-501	 Heptacosane	C27H56	806	823	11.70%	593-49-7	 replib	6114	 Heptacosane	C27H56	806	823	11.70%	593-49-7	 w9n11	645267	 Docosane	C22H46	790	802	6.74%	629-97-0	 replib	6154	met_328	500	6.02E+06	969709	500	500	500	500	500	96003	500	500	500	500	500	500	500	500	500	8.965784285	22.52133206	19.88719235	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.55079187	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met328	9.246753247	0.160169008	-1.01630962	0.903844378	-0.207330275	-0.909665007	-0.920334869	-0.949746451	8.965784285	17.12476956	11.49412015	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	11.10324851	0.807491994	0.197886007	0	1	0	1	C27H56	1.200395541	black	0.576588258	0.510307654	0.549851656	0.523738312	0.492894631	0.638228486	0.648039382	0.592034892	-0.894633495	0.578814348	0.485887981	0.459473001	0.63863084	0.605930241	0.556591499	0.650658846	0.612847274	0.551770798
30329	0.386759	167	14167	47.542999	57.070404	-389	 Tetratetracontane	C44H90	859	861	11.00%	7098-22-8	 replib	6126	 Tetratetracontane	C44H90	859	861	11.00%	7098-22-8	 w9n11	802777	" Tetracosane, 11-decyl-"	C34H70	856	856	9.68%	55429-84-0	 mainlib	24363	met_682	500	6.02E+06	969709	500	500	500	500	500	96003	500	500	500	500	500	500	500	500	500	8.965784285	22.52133206	19.88719235	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.55079187	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met682	9.246753247	0.160169008	-1.01630962	0.903844378	-0.207330275	-0.909665007	-0.920334869	-0.949746451	8.965784285	17.12476956	11.49412015	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	11.10324851	0.807491994	0.197886007	0	1	0	1	C44H90	1.200395541	black	1.218932243	-1.255579027	-1.266897303	-1.031289174	-0.195455011	-0.996562187	-0.553331532	-0.178409688	0.079145094	-0.952450498	0.038381438	0.288092896	-0.226533809	-0.902007961	-0.914764625	-0.937350513	0.14867298	-0.967098111
30484	0.999935	169	14167	47.542999	57.070404	-246	 Tetratetracontane	C44H90	869	869	11.90%	7098-22-8	 replib	6126	 Tetratetracontane	C44H90	869	869	11.90%	7098-22-8	 w9n11	802777	 Hentriacontane	C31H64	856	861	7.70%	630-04-6	 replib	6374	met_693	500	6.02E+06	969709	500	500	500	500	500	96003	500	500	500	500	500	500	500	500	500	8.965784285	22.52133206	19.88719235	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.55079187	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met693	9.246753247	0.160169008	-1.01630962	0.903844378	-0.207330275	-0.909665007	-0.920334869	-0.949746451	8.965784285	17.12476956	11.49412015	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	11.10324851	0.807491994	0.197886007	0	1	0	1	C44H90	1.200395541	black	-1.418631617	-1.255579027	-0.683469634	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
39497	1	14	1990	6.688	95.049248	102	 2-Amino-4-methyl-2-pentennitrile	C6H10N2	961	986	38.40%		 w9n11	16149	" Ethanone, 1-(2-furanyl)- (CAS)"	C6H6O2	958	982	34.00%	1192-62-7	 w9n11	16034	 2-Isopropylfuran	C7H10O	929	969	9.62%		 w9n11	16255	met_874	50830	43783	48723	4944	4223	5508	3107	3151	3305	62695	85994	74386	103277	62660	64570	60672	80314	84719	15.63339261	15.41808319	15.57231535	12.27146303	12.04405253	12.42731284	11.60130653	11.62159404	11.69043456	15.93606277	16.39194838	16.1827435	16.65615947	15.93525715	15.97857641	15.88874325	16.29336387	16.37039794	met874	17.71428571	0.006987322	-0.101878542	0.487162623	-0.158822945	1.145780557	1.123019709	1.044150218	12.24760947	15.54126372	11.63777837	16.17025155	16.18999768	16.18416835	0	1	0	0	0	1	15.14469193	0.808706412	0.048467697	0	1	1	2	C6H10N2	14.21190909	red	-0.280156188	-0.236861193	-0.020268136	0.645752249	0.599329684	0.660838953	0.316576234	0.388354289	0.335737937	0.587619175	0.714617162	1.278916778	0.474682387	0.399996802	0.39588	0.678999542	0.672300022	0.662305019
25728	1	58	13079	43.893002	73.037827	-903	" 1-(2,6-Diisopropylphenylimino)-3-trimethylsilylprop-2-yne"	C18H27NSi	526	796	71.10%		 w9n11	424696	" (Z)-1-trimethylsilyloxy-1,6-heptadiene"	C10H20OSi	470	905	13.60%	124471-62-1	 w9n11	141111	" 1,3-bis[(Trimethylsilyl)oxy]-1,3-cyclooctadiene"	C14H28O2Si2	441	770	3.84%		 w9n11	420313	met_507	500	42737	40219	500	11139	500	6481	500	500	14632	9902	10775	8286	11886	12777	16797	16641	21379	8.965784285	15.38319802	15.29558959	8.965784285	13.4433321	8.965784285	12.66200072	8.965784285	8.965784285	13.83683936	13.27350423	13.39540025	13.0164601	13.53697567	13.64126152	14.03591597	14.02245451	14.38390675	met507	13.004329	0.042967253	-0.598344957	-0.156797349	-0.556669165	0.35214519	0.3668891	0.481577637	10.45830022	13.2148573	10.19785643	13.50191461	13.39823243	14.14742574	0	1	0	0	0	1	12.8920573	0.811220426	0.086093351	0	1	1	2	C18H27NSi	1.663997076	red	-1.418631617	-1.255579027	-0.534610633	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
458	1	8	1378	4.634	74.036263	-259	" Heptanoic acid, methyl ester (CAS)"	C8H16O2	815	980	48.70%	106-73-0	 w9n11	57036	" Butanoic acid, methyl ester (CAS)"	C5H10O2	798	877	26.60%	623-42-7	 w9n11	12066	" Butanoic acid, methyl ester"	C5H10O2	794	873	26.60%	623-42-7	 replib	10350	met_11	500	500	500	500	500	642	500	500	500	4383	4365	12759	23233	12854	12357	2572	2705	2497	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.326429487	8.965784285	8.965784285	8.965784285	12.09770296	12.09176594	13.63922764	14.50388784	13.64992976	13.59304091	11.32867493	11.40141288	11.28598011	met11	18.42424242	0.005255004	-0.982968296	-1.313702649	-0.907767027	0.498402528	0.115788311	-0.294207498	9.085999352	8.965784285	8.965784285	12.60956551	13.9156195	11.3386893	1	1	0	0	0	2	11.15908858	0.814224145	0.048467697	0	1	1	2	C8H16O2	15.97675076	red	-2.90073652	-2.654256307	-2.75107885	-2.529824692	-2.531858727	-2.483198172	-2.483985153	-2.401094865	-2.378466802	-2.504651651	-2.386894084	-2.499946403	-2.445209511	-2.466132833	-2.47235148	-2.427085256	-2.419241859	-2.4334622
23381	0.954239	114	11894	39.917	221.085281	-907	" 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole"	C19H25N3	597	851	46.60%		 w9n11	452031	" Methyl 9,10-epoxy-octadec-12-enoate"	C19H34O3	550	654	9.76%		 w9n11	492554	 4-[(N-Ethyl-N-phenylamino)methyl]thiocoumarin	C18H17NOS	544	680	7.67%		 w9n11	451550	met_450	15948	14541	23017	500	9629	500	8407	5627	5975	9197	6171	500	5852	8043	4476	6629	6363	6833	13.96108789	13.82783887	14.49041219	8.965784285	13.23317026	8.965784285	13.03737536	12.45815025	12.544723	13.16694763	12.59128858	8.965784285	12.51471405	12.973518	12.12799432	12.69457554	12.63549141	12.73830341	met450	3.948051948	0.683706423	-0.617962888	0.091102736	0.134276558	0.107288219	-0.185704733	0.078927929	10.38824628	14.09311298	12.68008287	11.5746735	12.53874213	12.68945679	0	0	0	0	0	0	12.71521365	0.816993451	0.699186568	0	1	0	1	C19H25N3	5.538624671	black	1.328270879	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
38	1	19	633	2.135	68.99453	-1302	" 9-methyl-12-oxatricyclo[7.2.1.0(2,7)]dodeca-2,7-10-triene"	C12H14O	630	836	33.40%	98229-85-7	 w9n11	118307	 perfluoro-1H-heptane	C7HF15	612	748	17.20%	375-83-7	 w9n11	625326	 bis(5-nitro-4-phenylpentyl)mercury	C22H28HgN2O4	604	874	12.80%		 w9n11	796909	met_2	27657	500	21510	500	500	500	500	500	9784	10701	500	2247	2659	500	1067	10611	500	500	14.75535705	8.965784285	14.3927199	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.25620869	13.385458	8.965784285	11.13378441	11.37666806	8.965784285	10.05934446	13.373273	8.965784285	8.965784285	met2	12.12121212	0.0593187	-1.01630962	-0.278217096	-0.511568223	-0.578643117	-0.29256344	-0.541770326	8.965784285	12.70462041	10.39592575	11.16167557	10.13393227	10.43494719	0	0	0	0	0	0	10.96622024	0.817582001	0.109356242	0	1	0	1	C12H14O	32.31593911	black	2.337415768	2.338957265	2.453600855	2.341588594	2.798488034	2.468019431	2.492938628	2.539795586	2.87249882	2.509338658	2.897932902	-0.91438692	2.939844383	2.996112475	2.459791622	2.847678052	2.817630395	2.784897147
11330	1	125	12431	41.718998	220.090622	-161	" 4-Bromo-5-ethylthieno[3,2-d]isothiazole"	C7H6BrNS2	833	837	59.40%		 w9n11	313863	" 9,16,25,32-Tetramethyl-10,26-dioxo-2,18-dithia[3.1.3.1]metacyclophane"	C34H32O2S2	815	841	30.60%	90133-68-9	 w9n11	784208	" 3-[(2,6-Dichlorophenyl)imonomethyl]-3-hydroxycyclohex-2-en-1-one"	C13H11Cl2NO2	783	809	8.18%		 w9n11	417461	met_185	6891	10730	7696	2318	500	500	3086	2667	2819	7072	3458	2597	4646	3026	4273	500	3080	3521	12.75049764	13.38936246	12.90989308	11.17866485	8.965784285	8.965784285	11.59152235	11.38100211	11.46096776	12.78790256	11.75572215	11.3426303	12.18177344	11.56319627	12.0610336	8.965784285	11.58871464	11.78176951	met185	10.26839827	0.113794785	-0.810751819	-0.205687503	-0.203317653	-0.064878655	-0.070628777	-0.45023418	9.70341114	13.01658439	11.47783074	11.962085	11.93533444	10.77875614	0	0	0	0	0	0	11.83411814	0.819952194	0.162094017	0	1	0	1	C7H6BrNS2	5.275549092	black	-0.001034686	0.084461878	0.014804676	0.274094035	0.350455793	0.463501092	0.511854288	0.519698997	0.642219663	0.457917543	0.45169454	0.561984662	0.536607971	0.556291455	0.532108366	0.298737575	0.281885165	0.29614147
10191	1	8	3636	12.21	70.075996	-380	 Bicyclo[2.2.2]octan-1-ol (CAS)	C8H14O	674	824	80.50%	20534-58-1	 w9n11	31527	 Bicyclo[2.2.2]octan-1-ol (CAS)	C8H14O	622	798	80.50%	20534-58-1	 w9n11	31528	" 2-Heptene-1,7-dial"	C7H10O2	576	779	6.21%	129732-28-1	 w9n11	30972	met_156	500	4995	500	500	500	500	4802	4985	9732	2525	500	5138	500	5218	5961	500	500	1770	8.965784285	12.28626896	8.965784285	8.965784285	8.965784285	8.965784285	12.22941969	12.28337779	13.2485206	11.30206767	8.965784285	12.32699117	8.965784285	12.34928123	12.54133866	8.965784285	8.965784285	10.78953364	met156	13.61038961	0.034304404	-1.01630962	-1.017585362	0.106268247	-0.247127708	-0.375550199	-0.782516986	8.965784285	10.07261251	12.58710603	10.86494771	11.28546806	9.573700738	0	0	0	0	0	0	10.87676701	0.824305998	0.074075645	0	1	1	2	C8H14O	5.739229812	red	-0.186185512	-0.161487758	-1.266897303	-0.370007917	0.193776433	0.174149497	0.252605672	0.320404707	0.437541561	-0.952450498	0.302154733	0.395691327	0.336486987	0.309280117	0.298429701	0.062550989	0.008884363	0.113672911
13541	1	21	7247	24.326	341.017273	-1374	" 2,2-Diethyl-3-(hydroxymethyl)cyclopentanone"	C10H18O2	452	639	51.30%		 w9n11	109546	" 4,4,4-Trichloro-1-butene"	C4H5Cl3	416	663	12.70%		 w9n11	82217	" Trimethyl(2,4,4,4-tetrachlorobutyl)silane"	C7H14Cl4Si	405	651	8.70%		 w9n11	367711	met_225	12186	500	500	500	500	500	500	1500	500	500	1319	20736	500	15516	500	500	22352	18774	13.57293703	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.55074679	8.965784285	8.965784285	10.36522885	14.33985	8.965784285	13.92146906	8.965784285	8.965784285	14.44811631	14.19644844	met225	7.826839827	0.251065991	-1.01630962	-0.888551651	-0.760364288	-0.437239536	-0.274048234	0.034234577	8.965784285	10.50150186	9.494105118	11.22362105	10.61767921	12.53678301	0	0	0	0	0	0	10.87473805	0.824459793	0.280862265	0	1	0	1	C10H18O2	14.01863327	black	-0.654781628	-0.473579925	-0.518922989	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32013	0.734185	40	2966	9.962	58.041504	-471	 2-Heptanone (CAS)	C7H14O	707	923	53.10%	110-43-0	 w9n11	20366	 2-Heptanone (CAS)	C7H14O	693	871	53.10%	110-43-0	 w9n11	20351	 2-Heptanone (CAS)	C7H14O	689	878	53.10%	110-43-0	 w9n11	20359	met_759	177950	159172	173083	27883	20218	28598	81140	64143	61438	362497	493622	441000	171382	160515	173724	467373	534827	527854	17.44111241	17.28022705	17.40110451	14.76709817	14.30335267	14.80362664	16.30812568	15.96900421	15.90684363	18.46760953	18.91304717	18.75041913	17.38685607	17.2923486	17.40643755	18.83421487	19.02871277	19.00977942	met759	19.08225108	0.004026955	0.560531209	0.988947192	1.081946877	1.479734456	1.843696777	1.810456331	14.62469249	17.37414799	16.06132451	18.71035861	17.36188074	18.95756902	0	0	0	0	0	0	17.69305617	0.826578085	0.048467697	0	1	1	2	C7H14O	5.826290303	red	-0.176164883	-0.088908369	-0.105788829	1.643287719	1.683310153	1.660929138	1.868695158	1.876769029	1.816887272	2.0160066	2.162555973	2.360277602	1.572184864	1.635766601	1.674842492	2.187434915	2.186101666	2.147408772
36113	1	95	13552	45.48	57.070263	-501	 Heptadecane (CAS)	C17H36	807	909	13.30%	629-78-7	 w9n11	297252	 Nonadecane (CAS)	C19H40	788	868	6.45%	629-92-5	 w9n11	377287	 Dotriacontane (CAS)	C32H66	786	877	5.95%	544-85-4	 w9n11	734910	met_826	424566	998798	632521	122936	500	500	500	500	153752	500	56360	500	73122	500	500	61286	88275	111856	18.69562932	19.92983341	19.27075385	16.90754792	8.965784285	8.965784285	8.965784285	8.965784285	17.23024565	8.965784285	15.78238399	8.965784285	16.15801791	8.965784285	8.965784285	15.90326993	16.4297173	16.77128312	met826	10.06060606	0.12212286	-0.278587263	1.513680672	-0.144586185	-0.232355426	-0.288602761	1.094798186	11.61303883	19.29873886	11.72060474	11.23798419	11.36319549	16.36809011	0	0	1	1	0	2	13.99772268	0.829637727	0.170155758	0	1	0	1	C17H36	1.254843074	black	-0.156779885	-1.255579027	-1.266897303	0.184263583	-1.021077498	-0.996562187	-0.929047357	-0.899620229	0.645148583	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30082	0.994938	216	14193	47.630001	70.077164	-700	" 1,1,2,3-tetrmethylcyclobutane"	C8H16	632	857	72.00%	108965-10-2	 w9n11	18698	" Cyclobutanone, 2,3,3-trimethyl-"	C7H12O	577	858	14.00%	28290-01-9	 w9n11	17958	" Cyclobutanone, 2,3,3-trimethyl-"	C7H12O	577	858	14.00%	28290-01-9	 mainlib	20336	met_662	500	782233	97003	500	500	500	500	500	500	500	500	2650	500	500	5711	500	500	5538	8.965784285	19.57723887	16.56574175	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.37177664	8.965784285	8.965784285	12.47952767	8.965784285	8.965784285	12.43514934	met662	6.770562771	0.342587675	-1.01630962	0.334531263	-0.907767027	-0.575553917	-0.689054253	-0.631621562	8.965784285	15.03625497	8.965784285	9.767781738	10.13703208	10.1222393	0	0	0	0	0	0	10.80581847	0.829718203	0.375116202	0	1	0	1	C8H16	1.471282018	black	2.21162162	1.92182637	-1.266897303	0.662937978	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
40770	0.990012	44	9197	30.867998	84.09256	-573	" 4-Carboxy-3-methoxy-2,4,5-trimethylcyclopent-2-enone"	C10H14O4	633	986	40.40%	91366-63-1	 w9n11	175842	" (Ss,S)-2.-(p-Touenesulfinylamino)-2-phenylpropionitrile"	C16H16N2OS	620	965	26.10%		 w9n11	420965	" 5-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-3-ol"	C8H14N2O	585	911	6.54%		 w9n11	74668	met_906	7021	500	1313	500	500	500	500	4408	5429	500	500	4360	4345	4457	4711	500	500	3571	12.77746081	8.965784285	10.3586512	8.965784285	8.965784285	8.965784285	8.965784285	12.10590851	12.40647077	8.965784285	8.965784285	12.09011242	12.08514046	12.12185725	12.20181762	8.965784285	8.965784285	11.80211242	met906	11.25541126	0.080796196	-1.01630962	-0.833316517	-0.298003201	-0.007334934	-0.620002852	-0.689668149	8.965784285	10.7006321	11.15938785	10.007227	12.13627177	9.911226996	0	0	0	0	0	0	10.78294914	0.831477935	0.135577518	0	1	0	1	C10H14O4	2.724263491	black	0.483448412	0.561383658	0.199592447	0.827569787	0.880262121	0.890079377	1.002162437	1.062628932	1.152327847	0.774102405	0.931573912	1.065925581	1.035126009	1.068959534	1.047864595	0.516552514	0.52677636	0.661073615
47919	1	19	5861	19.674999	266.998657	-200	 Methyl 4-[4'-(N-phenylaminocarbonyl)benzoyl]-benzoate	C22H17NO4	690	847	94.80%		 w9n11	606002	 Didehydro-7-[methoxy*]-9-methoxyabietic acid - methyl ester	C23H34O4	550	641	3.22%		 w9n11	634932	" 12?-Hydroxyandrost-4-ene-3,17-dione, TMS derivative"	C22H34O3Si	525	560	0.98%	69688-28-4	 mainlib	234876	met_1083	11524	5299	6298	500	500	5271	5338	5801	5824	11392	6147	500	7528	3839	500	5987	5186	5085	13.49235395	12.37150441	12.62067804	8.965784285	8.965784285	12.36386098	12.38208359	12.5020859	12.50779464	13.47573343	12.58566677	8.965784285	12.87805091	11.90651484	8.965784285	12.54761755	12.34040649	12.31203206	met1083	10.26839827	0.113794785	-0.702160498	-0.254711304	0.072707314	-0.260897775	-0.15692607	-0.000908922	10.09847652	12.8281788	12.46398804	11.67572816	11.25011668	12.4000187	0	0	0	0	0	0	12.12360608	0.832959802	0.162094017	0	1	0	1	C22H17NO4	13.5704534	black	-0.165487397	-0.344423546	-0.254222969	-1.031289174	-1.021077498	-0.054114822	0.044479548	0.087016135	0.08662626	0.331352128	0.112256581	-0.91438692	0.193059655	-0.060988355	-0.914764625	0.057299197	-0.013434646	-0.046591318
26025	0.995077	55	13492	45.278999	149.024078	-184	" (3R*,4S*)-3-(2-Nitro-4-methoxyphenyl)-4-(4-hydroxyphenyl)hexane"	C19H23NO4	901	939	6.91%	88932-47-2	 w9n11	540139	 (?-NO2)-1-Nitro-9-hydroxy-10-methyl-perhydro-naphthalene	C11H19NO3	898	987	6.10%		 w9n11	217708	" Methyl 1,3-dihydro-2H-isobenzofuran-4-carboxylate"	C10H10O3	898	937	6.10%		 w9n11	125616	met_529	2.05E+06	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	54325	91349	20.96719248	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.72932865	16.47910132	met529	7.203463203	0.302440369	-1.01630962	-0.206205034	-0.907767027	-0.909665007	-0.920334869	0.361409911	8.965784285	12.96625368	8.965784285	8.965784285	8.965784285	13.72473808	0	0	0	0	0	0	10.71766892	0.836542381	0.333515117	0	1	0	1	C19H23NO4	3.291240559	black	-0.060518268	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29421	0.986659	243	12994	43.608002	209.10817	-387	" 7,8-Dimethyl-4-(morpholinomethylene)-3,4-dihydro[1]-benzoxepin-5(2H)-one"	C17H21NO3	667	806	75.90%		 w9n11	430043	" Dibenz[a,j]anthracene, 7,14-dihydro- (CAS)"	C22H16	577	671	6.48%	20244-32-0	 w9n11	411150	" 4-Allyl-1-hydroxy-2-methoxyanthracene-9,10-dione"	C18H14O4	559	674	3.34%		 w9n11	449039	met_633	13614	500	7776	500	500	500	500	1889	500	500	500	500	500	4159	3911	2766	6634	4328	13.73280339	8.965784285	12.9248125	8.965784285	8.965784285	8.965784285	8.965784285	10.88340699	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.02202097	11.93332182	11.43358544	12.6956633	12.07948478	met633	11.51515152	0.073701498	-1.01630962	-0.508151765	-0.729426631	-0.336139888	-0.920334869	-0.092669814	8.965784285	11.87446673	9.604991852	8.965784285	10.97370903	12.06957784	0	0	0	0	0	0	10.69770595	0.838103452	0.126612398	0	1	0	1	C17H21NO3	4.795178876	black	0.867735185	0.46993368	0.483239849	-1.031289174	-1.021077498	-0.542568363	-0.929047357	0.522954046	0.186910592	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.181599991	-0.944790729	-0.967098111
21025	0.887568	173	12558	42.145	58.066631	-871	" 3-Cyano-5,6,7-trimethoxy-1-methylcarbazole"	C17H16N2O3	572	723	50.70%		 w9n11	454146	" 3,6-Di(p-methoxyphenyl)-1,2-dithiine"	C18H16O2S2	563	676	36.80%		 w9n11	536945	" 7- and 10-Hydroxyxantho[2,3-b]-5,6,7,8-tetrahydro-1,4-naphthoquinone"	C17H12O5	517	543	7.77%	82891-61-0	 w9n11	453952	met_382	398107	109344	24064	500	500	500	500	500	500	500	500	500	500	500	500	3218	500	500	18.60279671	16.73851453	14.55458885	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.65194861	8.965784285	8.965784285	met382	13.09090909	0.041614805	-1.01630962	0.784940766	-0.907767027	-0.909665007	-0.920334869	-0.70110352	8.965784285	16.6319667	8.965784285	8.965784285	8.965784285	9.861172393	0	0	0	0	0	0	10.67809839	0.839642412	0.084794076	0	1	1	2	C17H16N2O3	1.377782204	red	-0.827607885	-1.255579027	-1.266897303	-1.031289174	-0.654455361	-0.789932313	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.701740964	-0.902007961	-0.914764625	-0.771188737	-0.944790729	-0.967098111
7636	1	59	8742	29.341999	384.954132	-496	" DIETHYL 2-(3,5-DICHLORO-2-METHOXYPHENYL)PYRROLE-3,4-DICARBOXYLATE"	C17H17Cl2NO5	758	787	25.40%	69640-17-1	 w9n11	652441	" 2-tert-Butyl-4,4-bis(difluoroisopropylsilyl)-3,3,5-trimethyl-1,2-diaza-3-sila-5-cyclopente"	C15H32F4N2Si3	745	770	16.40%		 w9n11	675607	" (2S,3S)-2,3-Isopropylidenedioxy-4-tosyloxybutan-1-yl tetrahydropyran ether"	C19H28O7S	744	789	15.80%		 w9n11	675852	met_108	38150	12452	17890	778	504	500	1286	1235	1397	1555	1387	1034	1851	560	625	500	1090	980	15.21939544	13.60408986	14.12686577	9.603626345	8.977279923	8.965784285	10.32867493	10.27029533	10.44811631	10.60269887	10.43775207	10.01402047	10.85408918	9.129283017	9.28771238	8.965784285	10.09011242	9.936637939	met108	15.93073593	0.014130604	-0.955986432	0.153690098	-0.520101824	-0.685641396	-0.527834312	-0.757289831	9.182230184	14.31678369	10.34902885	10.35149047	9.757028192	9.664178214	0	0	0	0	0	0	10.88770188	0.843357972	0.048467697	0	1	1	2	C17H17Cl2NO5	13.11956053	red	0.312630079	-0.014661573	0.163101789	-0.853538852	-1.017858256	-0.996562187	-0.540670757	-0.535658619	-0.483976097	-0.486486211	-0.484920929	-0.612095796	-0.378744077	-0.855248955	-0.822931157	-0.937350513	-0.634489372	-0.700029608
30225	1	85	8742	29.341999	384.954132	-299	" DIETHYL 2-(3,5-DICHLORO-2-METHOXYPHENYL)PYRROLE-3,4-DICARBOXYLATE"	C17H17Cl2NO5	769	809	63.60%	69640-17-1	 w9n11	652441	" (2S,3S)-2,3-Isopropylidenedioxy-4-tosyloxybutan-1-yl tetrahydropyran ether"	C19H28O7S	700	774	9.45%		 w9n11	675852	" 5,6-O-Carbonyl-1,2-O-isopropylidene-3-t-O-tosyl-?,D-glucofuramose"	C17H20O9S	693	767	7.23%		 w9n11	675688	met_672	38150	12452	17890	778	504	500	1286	1235	1397	1555	1387	1034	1851	560	625	500	1090	980	15.21939544	13.60408986	14.12686577	9.603626345	8.977279923	8.965784285	10.32867493	10.27029533	10.44811631	10.60269887	10.43775207	10.01402047	10.85408918	9.129283017	9.28771238	8.965784285	10.09011242	9.936637939	met672	15.93073593	0.014130604	-0.955986432	0.153690098	-0.520101824	-0.685641396	-0.527834312	-0.757289831	9.182230184	14.31678369	10.34902885	10.35149047	9.757028192	9.664178214	0	0	0	0	0	0	10.88770188	0.843357972	0.048467697	0	1	1	2	C17H17Cl2NO5	13.11956053	red	0.69265811	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8788	1	25	11547	38.752998	91.054253	-448	" 1,1,3,3,5,5,7,7,9,9,11,11-dodecamethylhexasiloxane"	C12H38O5Si6	578	578	56.00%	995-82-4	 w9n11	714321	" (cis/trans)-1-Bromomethyl-2-[3-bromo-2-(chlorofluoromethyl)-2,3,3-trifluoropropyl)cyclohexane"	C11H14Br2ClF5	567	567	38.40%		 w9n11	718694	" 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole"	C24H21NO2	463	463	2.66%		 w9n11	598123	met_136	11811	10214	9184	500	500	500	500	500	500	7577	500	500	6206	500	500	9838	500	500	13.5278435	13.31826034	13.16490693	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.88741103	8.965784285	8.965784285	12.59944798	8.965784285	8.965784285	13.26414934	8.965784285	8.965784285	met136	10.32034632	0.111793734	-1.01630962	-0.116741813	-0.907767027	-0.567474338	-0.548224634	-0.551871282	8.965784285	13.33700359	8.965784285	10.2729932	10.17700552	10.39857264	0	0	0	0	0	0	10.63027185	0.843420038	0.161149479	0	1	0	1	C12H38O5Si6	2.349605391	black	0.467772525	0.297715986	0.272081234	0.088452867	-0.036804754	-0.996562187	0.127342821	0.204439867	0.171672608	-0.06063718	0.253562485	-0.91438692	-0.912222436	0.103825727	0.187182822	-0.937350513	0.031667147	0.085770509
13429	1	23	3828	12.854	83.085327	-639	" (4E)-1,4-Hexadien-3-ol"	C6H10O	723	831	34.90%	1070-14-0	 w9n11	9291	" (E)-3-methyl-2,4-pentadien-1-ol"	C6H10O	720	847	30.90%	1572-08-3	 w9n11	9382	" 2-Pentene, 3,4-dimethyl-, (Z)- (CAS)"	C7H14	687	782	8.08%	4914-91-4	 w9n11	9623	met_219	65588	26012	12573	16420	500	10655	16912	26855	25987	11931	14785	17214	17967	23065	33973	11206	23529	23034	16.00114426	14.66688971	13.61804131	14.00316651	8.965784285	13.37924297	14.04575966	14.7129031	14.66550247	13.54242735	13.85184662	14.07129475	14.13306192	14.49341767	15.052101	13.45198378	14.52215239	14.49147735	met219	11.67099567	0.069724051	-0.140359346	0.273615807	0.635598343	0.68262824	0.457523164	0.483360339	12.11606459	14.76202509	14.47472175	13.82185624	14.55952686	14.1552045	0	0	0	0	0	0	14.35466689	0.844050557	0.12249736	0	1	0	1	C6H10O	6.463772133	black	-0.326477578	-0.352966727	-1.266897303	-0.28523016	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.259470711	-0.914764625	-0.937350513	-0.944790729	-0.230769556
42659	1	114	9673	32.465	161.096344	-229	" 2,6-DI-T-BUTYL-4-METHYLENE-2,5-CYCLOHEXADIENE-1-ONE"	C15H22O	833	849	61.60%	2607-52-5	 w9n11	232080	" 2,6-Di-tert-butyl-4-bromomethyl-phenol"	C15H23BrO	793	906	14.30%		 w9n11	458948	" 8-Amino-4,7-dimethoxy-6-methylisoquinoline"	C12H14N2O2	756	878	3.47%		 w9n11	230748	met_943	96927	108978	88952	8956	11083	14515	69324	73982	85641	29809	43256	35572	104467	69300	71814	36194	35079	61581	16.56461098	16.73367739	16.44073942	13.12863881	13.43606083	13.82525695	16.08106728	16.17488668	16.38601402	14.86346036	15.40061264	15.11845447	16.67268776	16.08056773	16.1319775	15.14346294	15.09832	15.91019767	met943	18.11255411	0.005956988	0.236923965	0.770625115	1.123775122	1.175775963	0.827064601	0.823026251	13.46331886	16.57967593	16.21398933	15.12750916	16.29507766	15.38399354	0	0	0	0	0	0	15.92004912	0.845683249	0.048467697	0	1	1	2	C15H22O	4.962154443	red	1.054423404	1.111470186	1.205481067	0.69751579	0.81652955	0.632223647	0.722471349	0.785374612	0.680569195	1.262416716	0.847227674	0.614467736	0.805233296	0.766516632	0.798763221	0.891914052	0.715740774	0.686962985
28361	0.854074	44	13352	44.809002	124.124252	-1618	 (trans)-11-Ethoxy-(deethyl)-eburnamonine	C18H20N2O2	468	889	30.30%		 w9n11	454740	" (3aRS,4SR,12aSR)-4-(2-Thienyl)-2,3,3a,4,5,6,6a,7-octahydro-1H-cyclopenta[d]xanthene-6,7-dione"	C20H18O3S	468	748	30.30%		 w9n11	560720	" 2,4-Diphenyl-3-(2-pyridyl)pyrrole"	C21H16N2	444	872	10.10%		 w9n11	455691	met_597	153144	43702	39850	500	500	1555	500	17134	7485	500	500	500	500	500	500	8165	500	500	17.22452932	15.41541168	15.2822921	8.965784285	8.965784285	10.60269887	8.965784285	14.06457437	12.8697866	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.99523717	8.965784285	8.965784285	met597	10.63203463	0.100436637	-0.864978345	0.606969571	-0.073060906	-0.909665007	-0.920334869	-0.57676295	9.511422478	15.9740777	11.96671509	8.965784285	8.965784285	10.30893525	0	0	1	1	0	2	11.23625932	0.846493678	0.149346111	0	1	0	1	C18H20N2O2	2.770074013	black	2.242826953	1.837235482	1.908775326	1.296991749	1.229876681	1.195534642	1.200278605	1.982120963	1.634487496	1.53898601	1.139674537	0.417220819	1.284105165	1.24043598	1.117261404	1.618481736	1.584088373	1.481129005
29412	0.956519	117	13352	44.809002	124.124252	-897	 5-(p-Toluenesulfonyloxymethyl)indolizidine	C16H23NO3S	702	974	26.10%		 w9n11	488816	" 2,2-Diphenyl-2,3,7,8-tetrahydrofuro[3,2-c]oxepin-4(6H)-one"	C20H18O3	685	974	14.30%		 w9n11	482342	" 2-Methyl-2-(4-chlorophenyl)-2,3,7,8-tetrahydrofuro[3,2-c]oxepin-4(6H)-one"	C15H15ClO3	674	962	9.78%		 w9n11	403396	met_631	153144	43702	39850	500	500	1555	500	17134	7485	500	500	500	500	500	500	8165	500	500	17.22452932	15.41541168	15.2822921	8.965784285	8.965784285	10.60269887	8.965784285	14.06457437	12.8697866	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.99523717	8.965784285	8.965784285	met631	10.63203463	0.100436637	-0.864978345	0.606969571	-0.073060906	-0.909665007	-0.920334869	-0.57676295	9.511422478	15.9740777	11.96671509	8.965784285	8.965784285	10.30893525	0	0	1	1	0	2	11.23625932	0.846493678	0.149346111	0	1	0	1	C16H23NO3S	2.770074013	black	-1.418631617	-0.543585052	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30093	0.854038	54	13352	44.809002	124.124252	-1774	" (5R*,6S*)-2,8-dioxo-6-methoxy-1,7-dioxaspiro[4.4]nonane"	C8H8O5	452	973	28.10%	119183-50-5	 w9n11	139716	" 2,2,6,6-tetramethyl-4-(phenoxycarbonyl)piperidine"	C16H23NO2	438	822	17.60%	26275-88-7	 w9n11	355510	 6-Hydroxy-2-oxocyclohexylidene acetate	C9H12O4	428	867	12.40%		 w9n11	140329	met_664	153144	43702	39850	500	500	1555	500	17134	7485	500	500	500	500	500	500	8165	500	500	17.22452932	15.41541168	15.2822921	8.965784285	8.965784285	10.60269887	8.965784285	14.06457437	12.8697866	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.99523717	8.965784285	8.965784285	met664	10.63203463	0.100436637	-0.864978345	0.606969571	-0.073060906	-0.909665007	-0.920334869	-0.57676295	9.511422478	15.9740777	11.96671509	8.965784285	8.965784285	10.30893525	0	0	1	1	0	2	11.23625932	0.846493678	0.149346111	0	1	0	1	C8H8O5	2.770074013	black	-1.418631617	1.583375629	0.838849778	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.22054507	-0.912222436	-0.902007961	0.087568647	-0.937350513	-0.944790729	-0.012723445
13398	1	37	9666	32.442001	105.039124	-1132	 3-Methyl-5-phenyl-2-hexenal	C13H16O	434	802	36.40%		 w9n11	151568	 Methyl 3-deuterio-2(E)-methyl-4-oxo-4-phenyl-2-butenoate	C12H11DO3	430	757	30.80%		 w9n11	191869	 2-(3-Oxopropyl)-2-cyclohexen-1-one	C9H12O2	390	790	7.13%		 w9n11	70643	met_213	11179	6582	4128	3054	500	4317	7336	7425	9106	5353	7240	6278	3113	8290	8362	8576	11053	11956	13.44850352	12.68431031	12.01122726	11.57648435	8.965784285	12.07581338	12.84077792	12.85817531	13.15260174	12.38613194	12.82177398	12.61608931	11.60408986	13.01715639	13.02963233	13.06608919	13.43215038	13.54544718	met213	15.23809524	0.018483547	-0.486278387	-0.287149714	0.208939214	0.111426636	0.112459152	0.260617725	10.872694	12.71468036	12.95051833	12.60799841	12.55029286	13.34789558	0	0	0	0	0	0	12.83427711	0.847160608	0.051985432	0	1	1	2	C13H16O	3.237751087	red	-0.382866589	-1.255579027	-0.404542907	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.624244009	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19617	1	13	12234	41.057999	129.087708	-464	 1-methyltriquinacen	C11H12	682	885	67.00%	97819-97-1	 w9n11	58209	" 2-Methyl-3-(2-Iodobenzyl)hexa-1,5-diene"	C14H17I	609	776	9.12%		 w9n11	495844	 (1-p-Tolymethylene)cyclopropane	C11H12	603	791	7.17%		 w9n11	58177	met_335	43669	47939	35558	500	500	500	500	500	500	500	500	500	500	500	15259	500	500	500	15.41432187	15.54891219	15.11788656	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.8973728	8.965784285	8.965784285	8.965784285	met335	15.37662338	0.017521244	-1.01630962	0.436643763	-0.907767027	-0.440735369	-0.920334869	-0.949746451	8.965784285	15.36037354	8.965784285	8.965784285	10.60964712	8.965784285	0	0	0	0	0	0	10.5734747	0.847950606	0.050379385	0	1	1	2	C11H12	3.144033103	red	0.806355373	0.56819445	0.835448024	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
14825	1	20	4801	16.118999	101.059326	-278	" Pentanoic acid, 2,2,4,4-tetramethyl-, methyl ester"	C10H20O2	705	705	82.30%	35201-72-0	 mainlib	23729	" Pentanoic acid, 2,2,4,4-tetramethyl-, methyl ester"	C10H20O2	705	705	82.30%	35201-72-0	 w9n11	113679	" Pentanoic acid, 2,2,4,4-tetramethyl-, methyl ester (CAS)"	C10H20O2	705	705	82.30%	35201-72-0	 w9n11	113681	met_247	500	500	500	500	500	500	56454	47992	93929	500	500	500	1586	500	1196	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.78478819	15.55050632	16.51928303	8.965784285	8.965784285	8.965784285	10.63117706	8.965784285	10.22400167	8.965784285	8.965784285	8.965784285	met247	18.52813853	0.005039389	-1.01630962	-1.313702649	1.049870886	-0.633191011	-0.920334869	-0.949746451	8.965784285	8.965784285	15.95152584	8.965784285	9.940321005	8.965784285	0	0	0	0	0	0	10.55783994	0.849206309	0.048467697	0	1	1	2	C10H20O2	6.269578278	red	-1.418631617	-1.255579027	0.271996164	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
628	1	53	10623	35.653	69.069603	-1421	 9-Octadecenoic acid (Z)- (CAS)	C18H34O2	597	760	10.80%	112-80-1	 w9n11	416379	" Bromoacetic acid, tridecyl ester"	C15H29BrO2	581	692	6.20%		 mainlib	5939	" Bromoacetic acid, tridecyl ester"	C15H29BrO2	581	692	6.20%		 w9n11	516963	met_16	19751	19074	17915	500	500	500	500	500	500	500	500	500	500	500	500	8604	7971	500	14.26963808	14.2193198	14.12888042	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.07079181	12.96054501	8.965784285	met16	11.77489177	0.067183277	-1.01630962	0.121097503	-0.907767027	-0.909665007	-0.920334869	-0.202266944	8.965784285	14.2059461	8.965784285	8.965784285	8.965784285	11.66570704	0	0	0	0	0	0	10.5538012	0.849531284	0.120088408	0	1	0	1	C18H34O2	1.937273245	black	-0.059427196	-0.088307689	-0.084849829	-0.363846228	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16133	1	29	7805	26.198	109.100098	-1647	 Trimethyl - cyclohexenyl - trimethyl - cyclohexane	C18H32	537	646	14.50%		 w9n11	319581	" Cyclopropanol, 1-(3,7-dimethyl-1-octenyl)-"	C13H24O	530	616	11.10%	65147-72-0	 w9n11	172679	" Cyclopropanol, 1-(3,7-dimethyl-1-octenyl)-"	C13H24O	529	616	11.10%	65147-72-0	 mainlib	52171	met_266	9985	6802	500	500	500	500	500	500	6187	1526	5272	500	4511	5653	500	662	500	500	13.28554671	12.73174329	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.59502432	10.57553925	12.36413466	8.965784285	12.13923157	12.46480098	8.965784285	9.370687407	8.965784285	8.965784285	met266	9.887445887	0.129472643	-1.01630962	-0.579227999	-0.572625226	-0.277252711	-0.452646547	-0.912266875	8.965784285	11.66102476	10.17553096	10.63515273	11.18993895	9.100751992	0	0	0	0	0	0	10.55247988	0.849637658	0.1778813	0	1	0	1	C18H32	4.164443774	black	-0.369995871	-0.232367338	-0.198670275	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19263	1	108	12560	42.152	98.092926	-817	" 4,5,9,10-Tetrahydrocycloocta[1,2-c:5,6-c']dithiophene"	C12H12S2	474	630	64.70%	56146-99-7	 w9n11	236107	" Hemiketal fo 9,10-Dihydroxy derivative of 9,10-dimethylanthracene"	C16H14O2	432	642	14.50%	14923-28-5	 w9n11	290821	 Ethyl E-6-oxocyclodec-1-enylacetate	C14H22O3	364	524	2.20%		 w9n11	289728	met_329	27658	26793	33760	1961	500	500	500	4801	500	2758	2725	1864	500	500	1462	500	2197	5363	14.75540922	14.70956851	15.04302728	10.93737382	8.965784285	8.965784285	8.965784285	12.22911922	8.965784285	11.42940674	11.41204051	10.86418614	8.965784285	8.965784285	10.5137276	8.965784285	11.10131915	12.38882454	met329	11.30735931	0.079329106	-0.833165705	0.294073265	-0.604274352	-0.762475821	-0.277374211	-0.43940849	9.622980797	14.83600167	10.0535626	11.23521113	9.481765388	10.81864266	0	0	0	1	0	1	11.28503669	0.852720382	0.134154058	0	1	0	1	C12H12S2	2.327123885	black	1.041375895	2.140162769	2.180138298	1.515404106	1.540411909	1.409951139	1.358432265	2.115787149	1.861062949	0.665902393	1.346349758	1.657376596	1.478821453	1.380882194	1.320366065	1.698354057	1.65139557	1.573348385
16539	1	150	11664	39.145	135.08078	-1449	 Diethyl 1-(phenylsulfonyl)cyclobutyl - phosphonate	C14H21O5PS	561	952	30.80%		 w9n11	545970	 3-(Chloromethyl)-4-hydroxy-4-(4'-ethylphenyl)-2-butanone	C13H17ClO2	559	976	28.40%		 w9n11	294916	" (1RS,2SR)-1-Dimethyl(phenyl)silyl-1,2-epoxybutane"	C12H18OSi	534	957	8.67%		 w9n11	198166	met_281	131328	56372	96181	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.00281502	15.78269113	16.55346431	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met281	16.19047619	0.01276731	-1.01630962	0.736665949	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	16.44632348	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.46189212	0.856994526	0.048467697	0	1	1	2	C14H21O5PS	3.450779921	red	0.147940828	-0.339358197	0.177755613	0.792164594	0.801988569	0.99462263	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19479	1	49	11664	39.145	135.08078	-871	 2-(4-Methylphenyl)-2-butanol	C11H16O	576	835	74.10%		 w9n11	95795	 (R)-(-)-1-Hydroxy-1-(4-methoxyphenyl)propan-2-one	C10H12O3	526	923	15.10%	120390-77-4	 w9n11	130696	 Diethyl 2-Cyano-3-methyl-1-phenylbutylmalonitrile	C19H25NO4	501	690	4.60%		 w9n11	544956	met_333	131328	56372	96181	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.00281502	15.78269113	16.55346431	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met333	16.19047619	0.01276731	-1.01630962	0.736665949	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	16.44632348	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.46189212	0.856994526	0.048467697	0	1	1	2	C11H16O	3.450779921	red	0.196898884	0.233537139	0.215446698	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.178946733	-0.204374795	0.016634485	-0.09407762	-0.91438692	-0.912222436	-0.902007961	0.278982347	0.093549897	-0.944790729	-0.967098111
436	1	60	9561	32.089001	60.020813	-241	 (Z)-3-Phenylpent-2-en-4-yn-1-ol	C11H10O	715	865	79.90%		 w9n11	84514	 Decanoic acid (CAS)	C10H20O2	603	609	4.98%	334-48-5	 w9n11	113556	 Decanoic acid (CAS)	C10H20O2	592	631	4.98%	334-48-5	 w9n11	113553	met_9	52991	25506	20054	500	500	500	500	500	500	2985	500	500	500	500	500	500	500	1999	15.69345973	14.63854904	14.29160241	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.54351522	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.96506276	met9	13.83549784	0.031528708	-1.01630962	0.304903744	-0.907767027	-0.909665007	-0.675742478	-0.76642177	8.965784285	14.87453706	8.965784285	9.825027928	8.965784285	9.632210442	0	0	0	0	0	0	10.4526688	0.857750729	0.070906886	0	1	1	2	C11H10O	1.870448164	red	1.935680265	1.949549237	2.116356573	2.442830633	2.126797464	2.259434164	2.203962345	2.118116564	2.188564021	1.427521681	1.686228479	0.640197636	2.122044206	2.175579953	2.314937714	0.393012924	0.573840576	0.789901716
17071	0.978147	261	12828	43.051003	73.034401	-1132	" Methyl 6-O-diphenylphosphinoyl-2,3-O-isopropylidene-?-D-manofuranoside"	C22H27O7P	458	805	29.20%		 w9n11	719126	" 1-Butanol, 4-(hexyloxy)-"	C10H22O2	411	665	6.11%	4541-13-3	 mainlib	7314	" 1-Butanol, 4-(hexyloxy)-"	C10H22O2	411	665	6.11%	4541-13-3	 w9n11	117726	met_297	68605	52965	45614	21817	500	500	500	500	500	500	11253	11039	500	12668	8838	16831	16633	21680	16.0660261	15.6927517	15.47718907	14.41316511	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.45802205	13.43032187	8.965784285	13.62890115	13.10950422	14.03883328	14.02176078	14.40407714	met297	15.13419913	0.019238239	-0.51029423	0.542795306	-0.907767027	-0.071116408	-0.074852063	0.483633387	10.78157789	15.74532229	8.965784285	11.95137607	11.90139655	14.1548904	0	1	0	0	0	1	12.54375392	0.85951765	0.052529598	0	1	1	2	C22H27O7P	1.69646224	red	0.41181407	0.462253461	0.431170608	0.400858697	0.40984316	0.251015506	-0.177089658	0.142175847	0.137284315	0.263454011	0.228576836	-0.027462552	0.139128851	0.240971057	0.28146412	-0.937350513	0.208045456	0.321044383
21187	1	85	12828	43.051003	73.034401	512	" [Bis(trimethylsilyl)amino]fluoro[(fluorodimethylsilyl)(2,4,6-trimethylphenyl)amino]borane"	C17H35BF2N2Si3	836	848	97.30%	77382-24-2	 w9n11	675703	" 7-Chloro-3,3-dimethyl-2,3-dihydrooxazolo[2,3-a]isoindol-5(9bH)-one"	C12H12ClNO2	406	657	0.97%		 w9n11	285922	" 2-(3'-bromo-1'-methylpropyl)-1,3-dioxolane"	C7H13BrO2	370	677	0.24%	77878-22-9	 w9n11	201964	met_389	68605	52965	45614	21817	500	500	500	500	500	500	11253	11039	500	12668	8838	16831	16633	21680	16.0660261	15.6927517	15.47718907	14.41316511	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.45802205	13.43032187	8.965784285	13.62890115	13.10950422	14.03883328	14.02176078	14.40407714	met389	15.13419913	0.019238239	-0.51029423	0.542795306	-0.907767027	-0.071116408	-0.074852063	0.483633387	10.78157789	15.74532229	8.965784285	11.95137607	11.90139655	14.1548904	0	1	0	0	0	1	12.54375392	0.85951765	0.052529598	0	1	1	2	C17H35BF2N2Si3	1.69646224	red	-0.102486598	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
39810	1	20	3745	12.576	111.081696	155	 3-Trimethylsilylbutyne	C7H14Si	921	921	51.90%		 w9n11	31239	" 5,5-Dimethylhex-3-en-2-one"	C8H14O	900	900	22.10%		 w9n11	31695	" 2,3-Dimethylpenta-3,4-dienoic acid"	C7H10O2	888	888	14.70%		 w9n11	31129	met_886	35849	9817	12958	500	500	500	500	500	500	500	500	500	500	500	500	2012	1490	4393	15.12964526	13.2610665	13.66155544	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.97441459	10.54109662	12.10099078	met886	17.87012987	0.006565076	-1.01630962	0.071842377	-0.907767027	-0.909665007	-0.920334869	-0.33141234	8.965784285	14.0174224	8.965784285	8.965784285	8.965784285	11.20550066	0	0	0	0	0	0	10.42405518	0.860105221	0.048467697	0	1	1	2	C7H14Si	8.832832061	red	-0.784709455	-0.675387466	-0.611271423	-0.197584067	-0.228946564	-0.092486445	-0.391612762	-0.457143756	-0.433766242	-0.421185187	-0.503566693	-0.685862797	-0.548990774	-0.902007961	-0.398962001	-0.449200625	-0.406793537	-0.413566485
32029	1	15	5543	18.609001	58.041588	-135	 2-Nonanone (CAS)	C9H18O	855	855	61.40%	821-55-6	 w9n11	54462	 2-Nonanone (CAS)	C9H18O	834	834	61.40%	821-55-6	 w9n11	54470	 2-Nonanone (CAS)	C9H18O	833	841	61.40%	821-55-6	 w9n11	54459	met_760	54044	50377	48348	13758	13609	15229	28550	24117	24949	130710	172053	116984	92380	53775	62305	98216	116591	113081	15.72184684	15.62047759	15.56116859	13.74798314	13.73227344	13.89453359	14.80120313	14.55776284	14.60669437	16.99600999	17.39249352	16.8359517	16.49529293	15.714648	15.92706032	16.58367045	16.8310969	16.78699702	met760	19.39393939	0.003547563	0.328510846	0.512345062	0.687497952	1.104702197	1.379111563	1.196145231	13.79159672	15.63449767	14.65522011	17.0748184	16.04566708	16.73392146	0	0	0	0	0	0	16.02882495	0.860424689	0.048467697	0	1	1	2	C9H18O	3.11900612	red	0.927694462	0.968840424	1.070306691	0.585389116	0.473656937	0.622547575	1.163265481	1.054294393	1.028280758	1.752340135	1.871436904	1.907313291	1.46687406	1.479306375	1.493022933	1.803042709	1.832459313	1.795866971
29427	0.999995	77	13576	45.560001	93.066147	-1774	" Methyl 9,10-epoxy-octadec-12-enoate"	C19H34O3	461	583	28.10%		 w9n11	492554	" 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one"	C19H30O6	447	759	17.60%		 w9n11	595120	" 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one"	C18H17NO3	430	737	9.60%		 w9n11	451747	met_634	22800	25300	21924	500	500	500	500	500	500	500	500	500	2701	500	500	2466	500	500	14.4767462	14.62684976	14.42022342	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.39927792	8.965784285	8.965784285	11.26795708	8.965784285	8.965784285	met634	13.36796537	0.037550857	-1.01630962	0.203460472	-0.907767027	-0.680497179	-0.920334869	-0.736647428	8.965784285	14.5079398	8.965784285	8.965784285	9.776948831	9.733175218	0	0	0	0	0	0	10.38992648	0.862930484	0.07888591	0	1	1	2	C19H34O3	2.042716088	red	1.632821811	1.233469779	1.271546723	-0.039827234	0.580754555	0.540774091	0.541153112	1.270979833	0.917824692	0.826009586	-0.89416719	0.689938322	0.620429612	-0.902007961	-0.914764625	0.916719123	0.892387213	0.816155639
1134	1	80	10931	36.686001	107.050285	-817	" 2-(1,1-dimethyl-2-ethoxy-2-oxoeth-1-yl)cyclohepta-3,5-dien-1-one"	C13H18O3	493	876	30.50%	115912-64-6	 w9n11	243098	" 1-(?-D-Ribofuranosyl)pyrazolo[3,4-b]pyrazine"	C10H12N4O4	491	775	28.10%		 w9n11	328050	" Phenol, nonyl- (CAS)"	C15H24O	426	741	4.52%	25154-52-3	 w9n11	237834	met_27	11924	9094	500	500	500	500	3166	500	500	7004	500	500	500	3748	500	500	4528	500	13.54158066	13.15069929	8.965784285	8.965784285	8.965784285	8.965784285	11.62844554	8.965784285	8.965784285	12.77396337	8.965784285	8.965784285	8.965784285	11.87190524	8.965784285	8.965784285	12.14465824	8.965784285	met27	10.21645022	0.115827817	-1.01630962	-0.518238973	-0.654844967	-0.632624473	-0.558989309	-0.657302496	8.965784285	11.88602141	9.853338036	10.23517731	9.934491269	10.02540894	0	0	0	0	0	0	10.38688739	0.863182968	0.164557476	0	1	0	1	C13H18O3	2.918014558	black	-0.054724607	-0.128978279	-0.0845591	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
41165	1	18	5228	17.552	83.085548	-399	 trans-7-Oxabicyclo[4.3.0]nonane	C8H14O	763	763	55.40%	27345-70-6	 mainlib	52471	 trans-7-Oxabicyclo[4.3.0]nonane	C8H14O	762	762	55.40%	27345-70-6	 w9n11	31538	" 1-Isobutyl-4,5-dihydropyrazole"	C7H14N2	718	825	11.80%		 w9n11	31220	met_909	81293	66893	29157	72997	500	68888	64098	91099	125205	47943	63279	70265	84562	87320	85254	31311	28512	46581	16.31084351	16.02956763	14.83155467	16.15554955	8.965784285	16.07196507	15.96799172	16.4751476	16.93393265	15.54903257	15.94943918	16.10051862	16.36772188	16.41402451	16.3794799	14.93438197	14.79928162	15.50745399	met909	15.13419913	0.019238239	0.308518476	0.535794696	1.191556238	1.202379291	1.037381882	0.739232706	13.73109964	15.7239886	16.45902399	15.86633012	16.38707543	15.08037253	0	0	0	0	0	0	15.90335813	0.863408817	0.052529598	0	1	1	2	C8H14O	4.733679809	red	-1.418631617	-1.255579027	-1.266897303	-0.338520516	-1.021077498	0.118537862	-0.10068428	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.282421312	-0.525840126
47112	0.965703	37	13586	45.593998	121.062683	134	" methyl 2-benzylthiomethyl-6,8-dioxo-7-oxa--3-azabicyclo[3.3.0]octane-2-carboxylate"	C22H21NO5S	816	898	97.20%	113430-21-0	 w9n11	691320	" 7-chloro-4a?-hydroxy-1?,8-dimethylgibbane-1?,10?-dicarboxylic acid-1,4a?-lactone"	C19H25ClO4	658	687	2.46%	77790-14-8	 w9n11	590950	" 6,8-Dichloro-1,2-dihydro-2,2-diphenylquinoline"	C21H15Cl2N	562	619	0.19%		 w9n11	589343	met_1036	38855	31929	26466	500	500	500	500	500	500	500	500	4495	500	500	500	500	500	500	15.24581264	14.96257975	14.69185255	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.1341054	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met1036	15.51515152	0.016607011	-1.01630962	0.329457537	-0.907767027	-0.909665007	-0.615773943	-0.949746451	8.965784285	14.96674831	8.965784285	10.02189132	8.965784285	8.965784285	0	0	0	0	0	0	10.3771985	0.863988897	0.049713917	0	1	1	2	C22H21NO5S	2.655232888	red	0.319943468	0.348784471	0.319644673	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.000704141	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19458	0.999922	88	13314	44.681004	71.085869	-858	 Heptacosane	C27H56	761	784	7.54%	593-49-7	 replib	6114	 Heptacosane	C27H56	761	783	7.54%	593-49-7	 w9n11	645267	" Octadecane, 2-methyl-"	C19H40	759	780	6.95%	1560-88-9	 replib	2299	met_332	500	1.50E+06	352482	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	20.51653107	18.42719006	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met332	9.142857143	0.165701856	-1.01630962	0.590215696	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	15.96983514	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.36659446	0.864872676	0.197886007	0	1	0	1	C27H56	1.590964003	black	1.025812768	0.931490429	0.98762487	0.151779845	0.171437346	0.108097639	0.429719927	0.195901582	0.144830126	0.352671214	0.24296359	0.043676354	0.10699354	0.286170661	0.129789019	0.251069589	0.270985958	0.107369155
28309	1	55	13026	43.714996	248.083633	-903	 7-Methyl-3-phenyl-1-(methylamino)isoquinoline	C17H16N2	545	815	53.40%		 w9n11	319383	" 1,2,3,4-Tetrahydro-N-(4-pyridyl)carbazole"	C17H16N2	508	728	13.00%		 w9n11	319376	" N-(1-Methylthio-5,6,7,8-tetrahydronaphth-3-yl)pyrrolidine"	C15H21NS	491	682	7.09%		 w9n11	315356	met_594	24077	12346	11271	500	500	500	500	500	500	500	500	500	4358	500	500	500	500	4351	14.55536802	13.59175608	13.4603279	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.08945048	8.965784285	8.965784285	8.965784285	8.965784285	12.0871313	met594	15.75757576	0.015116027	-1.01630962	0.02975331	-0.907767027	-0.615502004	-0.920334869	-0.663533223	8.965784285	13.86915067	8.965784285	8.965784285	10.00700635	10.00623329	0	0	0	0	0	0	10.36279178	0.865190045	0.048467697	0	1	1	2	C17H16N2	5.675023578	red	1.175373126	1.220638377	1.241930007	0.508563163	0.409702723	0.412993517	0.627988847	0.581022326	0.527678309	0.722242517	0.569618527	0.353499332	0.444245296	0.482345042	0.504299797	0.605238756	0.513509604	0.428946384
32196	1	45	7600	25.51	60.020752	-799	 Nonanoic acid (CAS)	C9H18O2	690	711	62.80%	112-05-0	 w9n11	83379	 Nonanoic acid	C9H18O2	687	728	62.80%	112-05-0	 replib	7551	 Nonanoic acid	C9H18O2	687	728	62.80%	112-05-0	 w9n11	83377	met_769	133005	98018	72039	500	48476	500	500	500	500	33675	24697	38467	500	41149	34858	26822	500	500	17.02112096	16.58075909	16.13649053	8.965784285	15.56498304	8.965784285	8.965784285	8.965784285	8.965784285	15.03939033	14.59204818	15.2313337	8.965784285	15.32856975	15.08920218	14.7111292	8.965784285	8.965784285	met769	9.316017316	0.156569929	-0.400295678	0.771015284	-0.907767027	0.279156426	0.779674594	-0.417932599	11.1655172	16.57945686	8.965784285	14.9542574	13.12785207	10.88089926	0	1	0	0	1	2	12.90164997	0.865433276	0.197886007	0	1	0	1	C9H18O2	2.352832301	black	-0.176699195	0.013485811	0.028021497	1.116297484	1.225014625	1.232114635	2.219776529	2.249677737	2.206019921	1.677364343	2.103885091	2.233651804	1.603403759	1.473653962	1.930286299	1.710297795	1.775442867	1.786180197
31987	1	26	1893	6.362	58.041481	-1296	 Thiazole (CAS)	C3H3NS	595	847	29.40%	288-47-1	 w9n11	4561	 Thiazole (CAS)	C3H3NS	584	841	29.40%	288-47-1	 w9n11	4560	" N,N,N'-Trimethyl-1,3-propandiamine-dihydrochloride"	C6H16N2	578	826	16.10%	69721-79-5	 w9n11	22743	met_758	29699	17323	18816	6265	6587	6970	10001	9160	9046	52035	71813	87037	8729	8197	9322	93843	99182	96624	14.85812673	14.08040118	14.19967234	12.61309879	12.68540583	12.76694294	13.28785664	13.16113188	13.14306428	15.66719472	16.13195741	16.40934121	13.09160067	13.00088028	13.1864238	16.51796151	16.5977907	16.56009396	met758	18.73593074	0.004633646	0.021123278	0.169553186	0.278700987	0.264866252	1.095195038	1.147793701	12.68848252	14.37940009	13.19735094	16.06949778	13.09296825	16.55861539	0	0	0	0	0	0	14.65956649	0.86554282	0.048467697	0	1	1	2	C3H3NS	9.12315011	red	1.310580897	1.381957548	1.430068406	1.303479685	1.148909374	0.955358532	1.090857561	0.887884802	0.784999824	0.936616222	0.783701346	0.888411995	0.927940939	0.998192397	0.876660144	1.086908031	0.982546756	1.204761172
32250	1	12	4056	13.619	63.997631	-331	" Ethene, 1,1-difluoro-"	C2H2F2	789	826	62.10%	75-38-7	 w9n11	1162	" Ethene, 1,1-difluoro-"	C2H2F2	789	826	62.10%	75-38-7	 replib	7790	" Ethene, 1,1-difluoro-"	C2H2F2	767	903	62.10%	75-38-7	 w9n11	1160	met_773	500	500	500	2105	500	2819	5950	9310	4711	500	16098	31703	2374	5193	13663	11613	14937	19641	8.965784285	8.965784285	8.965784285	11.03960452	8.965784285	11.46096776	12.53867395	13.18456545	12.20181762	8.965784285	13.97459384	14.95233175	11.21310422	12.34235251	13.73798667	13.50345309	13.8666028	14.26158076	met773	14.26839827	0.026777558	-0.592991883	-1.313702649	0.122797299	0.077632782	0.119327621	0.406736102	10.48878552	8.965784285	12.64168567	12.63090329	12.4311478	13.87721222	1	0	0	0	0	1	12.10934665	0.866172703	0.064218746	0	1	1	2	C2H2F2	4.699143182	red	2.190327668	2.165000075	2.272201533	2.685099723	2.7111748	2.700576139	2.872823135	2.819580251	2.799886936	2.841372122	2.813581803	2.926587143	2.851449608	2.907123947	2.883848583	2.759700166	2.731126486	2.697581297
27836	1	21	13633	45.752003	121.064865	-1051	 Dimethyl 1-methoxy-1-phenylmethylphosphonate	C10H15O4P	539	821	40.80%		 w9n11	265141	 2-[2'-(Phenylcarbamoyl)phenoxy]-2-methylpropanoic Acid	C17H17NO4	533	991	32.00%		 w9n11	462843	" 5-(3'-Acetoxy-2',4'-dimethoxyphenyl-2-methoxy-1,4-benzoquinone"	C17H16O7	512	522	13.60%		 w9n11	546579	met_579	34415	30299	17330	500	500	500	500	500	500	500	500	5107	500	500	500	500	500	500	15.07074989	14.88698256	14.08098403	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.31826034	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met579	15.51515152	0.016607011	-1.01630962	0.250142459	-0.907767027	-0.909665007	-0.598071697	-0.949746451	8.965784285	14.67957216	8.965784285	10.0832763	8.965784285	8.965784285	0	0	0	0	0	0	10.33204026	0.867765132	0.049713917	0	1	1	2	C10H15O4P	2.646110707	red	0.880271204	0.863438734	0.842169703	0.911636817	0.9241301	0.9154143	0.839241022	0.841324809	0.807412687	-0.952450498	0.852590586	0.875635866	0.888019014	0.838969959	0.857437915	1.016569443	1.009904976	1.007229143
23005	1	28	4684	15.726	95.084473	-1502	" Bicyclo[2.2.1]heptane-2-thione, 1,7,7-trimethyl-"	C10H16S	524	524	23.20%	7519-74-6	 mainlib	157001	" Bicyclo[2.2.1]heptane-2-thione, 1,7,7-trimethyl-"	C10H16S	523	523	23.20%	7519-74-6	 w9n11	104911	 (1R)-(-)-Thiocamphor	C10H16S	498	498	6.96%	53402-10-1	 mainlib	157002	met_435	28197	36486	3185	500	500	500	500	500	4078	500	500	500	3346	500	500	500	500	500	14.78325406	15.15505537	11.63707766	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.99364606	8.965784285	8.965784285	8.965784285	11.70822173	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met435	15.22077922	0.018607332	-1.01630962	0.021804681	-0.62815944	-0.651403213	-0.920334869	-0.949746451	8.965784285	13.85846236	9.975071543	8.965784285	9.8799301	8.965784285	0	0	0	0	0	0	10.32900651	0.868020005	0.051985432	0	1	1	2	C10H16S	6.046322841	red	-0.161796105	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
1074	1	29	6706	22.511002	168.988327	-871	 7-Hexyl-2-(5-hydroxypentyl)oxepan-3-one	C17H32O3	556	569	53.80%		 w9n11	421837	" Fumaric acid, 4-cyanophenyl pentyl ester"	C16H17NO4	502	748	10.50%		 mainlib	157825	" Fumaric acid, 4-cyanophenyl pentyl ester"	C16H17NO4	502	748	10.50%		 w9n11	429799	met_26	51405	57748	51634	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	15.64962107	15.81748336	15.65603375	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met26	16.19047619	0.01276731	-1.01630962	0.532010329	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	15.70771273	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.31416997	0.869268619	0.048467697	0	1	1	2	C17H32O3	7.506921593	red	-1.190132222	-0.991531714	-0.672657962	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.781372425	-0.944790729	-0.967098111
46959	1	82	13039	43.759003	139.147324	-539	 6-Ethoxy-5-phenyl-2-(methylsulfonyl)pyrimidin-4-amine	C13H15N3O3S	708	768	68.60%		 w9n11	445176	 4-benzoyl-3-hydroxy-5-(N-phenylimino)-2(5H)-furanone	C17H11NO4	680	818	19.80%	134568-14-2	 w9n11	445987	" (9 S / R)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one"	C15H22O5	637	793	4.36%		 w9n11	414930	met_1026	143975	83263	69262	3589	500	500	500	19985	10414	500	500	500	500	500	500	500	7550	500	17.1354588	16.34538792	16.07977643	11.80936621	8.965784285	8.965784285	8.965784285	14.28662995	13.34623669	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.88226093	8.965784285	met1026	11.25541126	0.080796196	-0.752165022	0.75533831	-0.00841183	-0.909665007	-0.920334869	-0.589445937	9.913644926	16.52020771	12.19955031	8.965784285	8.965784285	10.2712765	0	0	1	1	0	2	11.38452062	0.870800384	0.135577518	0	1	0	1	C13H15N3O3S	3.179855903	black	0.843076731	0.718736551	0.704201649	-0.238855382	-1.021077498	-0.996562187	-0.929047357	0.584908068	0.318903798	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.136110813	-0.967098111
14481	0.998175	99	13039	43.759003	139.147324	-1101	" methyl 2-(t-butyldimethylsiloxy)-1-(3'-hydroxypentyl)-6-methoxy-2,5-cyclohexadiene-1-carboxylate"	C20H36O5Si	595	796	38.90%	108161-81-5	 w9n11	650616	 [(2-Trimethylaminmonium)ethyl (4'-chlorophenyl)phenylphosphinate] chloride	C17H22Cl2NO2P	590	776	31.30%		 w9n11	632163	" (9 R / S)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one"	C15H22O5	559	737	8.54%		 w9n11	414931	met_244	143975	83263	69262	3589	500	500	500	19985	10414	500	500	500	500	500	500	500	7550	500	17.1354588	16.34538792	16.07977643	11.80936621	8.965784285	8.965784285	8.965784285	14.28662995	13.34623669	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.88226093	8.965784285	met244	11.25541126	0.080796196	-0.752165022	0.75533831	-0.00841183	-0.909665007	-0.920334869	-0.589445937	9.913644926	16.52020771	12.19955031	8.965784285	8.965784285	10.2712765	0	0	1	1	0	2	11.38452062	0.870800384	0.135577518	0	1	0	1	C20H36O5Si	3.179855903	black	0.223127201	-1.255579027	-0.176328831	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.058712649	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28486	0.999688	139	13039	43.759003	139.147324	-1090	 5-Methyl-2-styrylbenzo[b]thiophene	C17H14S	500	691	27.60%	84258-73-1	 w9n11	325259	" 1-aza-2-methyl-3-(2-ethanal diethylacetal)-4-ethoxycycloocta-1,3,5,7-tetraene"	C16H25NO3	497	745	24.40%		 w9n11	406915	" cis-5-Methyl-11H-4b,10b-dihydro[1]benzopyrano[4,3-c]isoquinoline-6,11(5H)-dione"	C17H13NO3	456	653	5.57%		 w9n11	407027	met_603	143975	83263	69262	3589	500	500	500	19985	10414	500	500	500	500	500	500	500	7550	500	17.1354588	16.34538792	16.07977643	11.80936621	8.965784285	8.965784285	8.965784285	14.28662995	13.34623669	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.88226093	8.965784285	met603	11.25541126	0.080796196	-0.752165022	0.75533831	-0.00841183	-0.909665007	-0.920334869	-0.589445937	9.913644926	16.52020771	12.19955031	8.965784285	8.965784285	10.2712765	0	0	1	1	0	2	11.38452062	0.870800384	0.135577518	0	1	0	1	C17H14S	3.179855903	black	0.990814704	0.553676379	0.573675508	0.044164367	-1.021077498	-0.996562187	-0.929047357	0.628357223	0.284287849	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.291381682	0.250154967	-0.967098111
27452	0.970169	114	12089	40.570999	105.067268	-559	" 5-Phenyl-1,3,4-oxathiazol-2-one"	C8H5NO2S	668	844	48.00%		 w9n11	127739	" Benzoic Acid, TBDMS derivative"	C13H20O2Si	603	749	7.73%	75732-41-1	 replib	26772	" Silanol, (1,1-dimethylethyl)dimethyl-, benzoate"	C13H20O2Si	603	749	7.73%	75732-41-1	 w9n11	283061	met_569	72608	61879	70951	29151	31752	500	26369	21625	20583	23122	19507	18536	26334	21119	22143	27287	27553	26257	16.14784089	15.91716226	16.1145354	14.83125775	14.95455985	8.965784285	14.68655524	14.40041251	14.32916565	14.49697857	14.2517043	14.17804233	14.68463906	14.3662539	14.43456308	14.73592617	14.74992179	14.68041447	met569	10.66666667	0.099241194	0.087575927	0.629221855	0.636345664	0.663729247	0.595415728	0.640486135	12.91720063	16.05984618	14.47204447	14.3089084	14.49515201	14.72208748	0	0	0	0	0	0	14.81160771	0.872099834	0.14879316	0	1	0	1	C8H5NO2S	2.589713603	black	-0.594345023	-0.956554466	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8578	1	5	3846	12.915	56.061592	422	" 5-(Benzyloxy)-7,7-dimethyl-1,3,8-nonatriene"	C18H24O	985	985	94.80%		 w9n11	342799	" 3,7,11-Trimethyl-6(Z),10-dodecadien-1-yl benzyl ether"	C22H34O	857	857	4.06%		 w9n11	504178	" 3,3-Dimethyl-4-phenylbutene"	C12H16	807	807	0.82%		 w9n11	87941	met_130	6216	500	500	500	500	500	4554	4916	7734	500	500	2918	4257	500	500	500	500	500	12.60177079	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.15291858	12.2632692	12.91699905	8.965784285	8.965784285	11.51076417	12.05562137	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met130	15.44588745	0.017058262	-1.01630962	-0.978171492	0.066517087	-0.618687771	-0.675693811	-0.949746451	8.965784285	10.17777979	12.44439561	9.814110912	9.995729981	8.965784285	0	0	0	0	0	0	10.27956011	0.872195326	0.049841391	0	1	1	2	C18H24O	4.340812389	red	-0.183058663	-0.261558301	-0.294172807	-0.416528193	-0.467513306	-0.428295991	-0.929047357	-0.390789922	-0.894633495	-0.314983202	-0.58341819	-0.91438692	-0.499611778	-0.466715199	-0.914764625	-0.328593732	-0.30460343	-0.323947402
34107	1	20	5615	18.85	123.946869	284	" 1,2,4-Trithiolane (CAS)"	C2H4S3	914	970	90.90%	289-16-7	 w9n11	28262	" 1,2,4-Trithiolane"	C2H4S3	905	909	90.90%	289-16-7	 w9n11	28259	" 1,2,4-Trithiolane"	C2H4S3	905	909	90.90%	289-16-7	 mainlib	17298	met_816	7796	17980	14105	16981	15167	24361	51606	39898	41342	101708	387527	518065	44503	66616	129640	117117	253180	324530	12.92851838	14.1341054	13.78391905	14.0516338	13.88864813	14.57228574	15.65525119	15.28402881	15.33532056	16.63407364	18.5639373	18.98277359	15.44161497	16.02358111	16.9841514	16.83759098	17.94980392	18.30799232	met816	18.42424242	0.005255004	0.433972059	-0.042121099	0.903450861	1.135441009	1.659700169	1.462034178	14.17085589	13.61551427	15.42486685	18.06026151	16.14978249	17.69846241	1	0	0	0	0	1	16.18977751	0.875296519	0.048467697	0	1	1	2	C2H4S3	6.575430716	red	1.067800013	1.062536587	1.178311045	1.213530828	1.338635292	1.358808061	2.428231859	1.714953415	2.320999708	1.733857007	1.405711968	1.670904543	1.954214681	1.958503478	1.933345006	1.57304799	1.434970081	1.371651452
1340	1	25	671	2.262	55.018055	-744	" 2-Butene, 2-nitro-"	C4H7NO2	734	830	46.50%	4812-23-1	 w9n11	11394	" 2-Butene, 2-nitro-"	C4H7NO2	734	830	46.50%	4812-23-1	 mainlib	18930	" (2R,6R)-1,2-O-(Methylethylidene)-4-(5'-methylhexane)-1,2,3-triol"	C10H20O3	713	754	19.80%		 w9n11	150367	met_29	38689	33535	31550	500	8310	9573	13946	6967	7988	6726	5784	7665	8833	9069	8576	9802	7679	6708	15.23963582	15.03337998	14.94535238	8.965784285	13.02063276	13.22475539	13.76756377	12.76632185	12.96361862	12.71553306	12.49785184	12.90407008	13.1086878	13.14672776	13.06608919	13.25886043	12.90670273	12.71166697	met29	15.68831169	0.015528384	-0.244064545	0.358614125	0.270979092	0.268936779	0.141377979	0.153668508	11.73705748	15.0727894	13.16583474	12.70581833	13.10716825	12.95907671	0	0	0	0	0	0	13.40213749	0.875760116	0.048467697	0	1	1	2	C4H7NO2	24.32274757	red	-0.210645353	-0.200535248	-1.266897303	-0.176704289	-1.021077498	-0.286897745	-0.516763612	-0.0712589	-0.29366666	-0.327881433	-0.89416719	-0.437279579	-0.094578864	-0.027260899	-0.104290737	-0.036691202	-0.944790729	-0.049096692
37881	1	13	671	2.262	55.018055	-372	" 1-Chloro-3-methyl-1-[(2'-nitrobenzene)sulfinyl]-1,2-butadiene"	C11H10ClNO3S	751	821	52.10%		 w9n11	383595	 N-Methyl-2-chloropyrrole	C5H6ClN	737	837	32.60%		 w9n11	21116	" 2-Butene, 2-nitro-"	C4H7NO2	682	813	6.32%	4812-23-1	 w9n11	11394	met_859	38689	33535	31550	500	8310	9573	13946	6967	7988	6726	5784	7665	8833	9069	8576	9802	7679	6708	15.23963582	15.03337998	14.94535238	8.965784285	13.02063276	13.22475539	13.76756377	12.76632185	12.96361862	12.71553306	12.49785184	12.90407008	13.1086878	13.14672776	13.06608919	13.25886043	12.90670273	12.71166697	met859	15.68831169	0.015528384	-0.244064545	0.358614125	0.270979092	0.268936779	0.141377979	0.153668508	11.73705748	15.0727894	13.16583474	12.70581833	13.10716825	12.95907671	0	0	0	0	0	0	13.40213749	0.875760116	0.048467697	0	1	1	2	C11H10ClNO3S	24.32274757	red	-0.915097542	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.187806662	-0.89416719	-0.367371033	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25961	0.978147	85	13554	45.487	71.085693	-1449	 Tetrahydrofurfuryl chloride	C5H9ClO	560	836	26.80%	3003-84-7	 replib	9104	 Tetrahydrofurfuryl chloride	C5H9ClO	560	836	26.80%	3003-84-7	 w9n11	25360	 Tetrahydrofurfuryl chloride	C5H9ClO	560	836	26.80%	3003-84-7	 w9n11	25365	met_519	357686	500	382661	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.44833413	8.965784285	18.54570735	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met519	9.108225108	0.16758243	-1.01630962	0.446134158	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	15.31994192	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.23661581	0.87585433	0.197886007	0	1	0	1	C5H9ClO	1.562769429	black	-0.750597558	-0.538132495	-0.633263059	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
15163	1	10	12066	40.493999	119.069153	330	" 7?-Phenylsulfinyl-(1H?,6H?)-bicyclo[4.2.1]nona-2,4-diene"	C15H16OS	967	988	80.90%		 w9n11	307286	" Imidazo(1,5-a)pyrimidine"	C6H5N3	862	955	5.49%	274-67-9	 w9n11	24892	" Imidazo(1,5-a)pyrimidine"	C6H5N3	862	955	5.49%	274-67-9	 mainlib	100171	met_250	14024	9645	8254	500	500	500	500	500	500	500	500	500	2740	500	5455	500	500	500	13.77561028	13.23556552	13.01087772	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.41996018	8.965784285	12.41336348	8.965784285	8.965784285	8.965784285	met250	16.20779221	0.012681069	-1.01630962	-0.115478177	-0.907767027	-0.350729742	-0.920334869	-0.949746451	8.965784285	13.34068451	8.965784285	8.965784285	10.93303598	8.965784285	0	0	0	0	0	0	10.23421467	0.876059822	0.048467697	0	1	1	2	C15H16OS	2.940414776	red	0.343881634	0.304676329	0.448544273	-0.420908737	-0.384484917	-0.385423434	-0.299696477	-0.282568857	-0.307774356	-0.015881878	-0.274967124	-0.318914481	-0.30520379	-0.174451992	-0.050328511	-0.233659568	-0.292196517	-0.418516232
32371	1	15	8969	30.103001	61.010998	-324	" Methylthio(methylthio-methyl)sulfone,"	C3H8O2S3	779	780	74.50%	58000-45-6	 mainlib	65863	 2-Methyl-8-(carbomethoxy)-2-azabicyclo(4.2.0)oct-5-ene	C10H15NO2	728	728	15.00%	72938-63-7	 w9n11	133568	 toluene-d3	C7H5D3	689	689	3.54%		 w9n11	7284	met_782	622	2014	500	3185	3243	1987	10095	12666	8918	3488	20469	48750	6353	12665	22577	22718	25114	26613	9.28077077	10.97584797	8.965784285	11.63707766	11.66311331	10.95637616	13.30135329	13.62867336	13.12250448	11.76818432	14.321153	15.5731146	12.6332223	13.62855946	14.46256618	14.47154821	14.61620421	14.69984353	met782	16.69264069	0.010481752	-0.33235377	-1.105380156	0.32156614	0.40288081	0.477029622	0.605494235	11.41885571	9.740801008	13.35084371	13.88748397	13.57478265	14.59586532	1	0	0	0	0	1	13.02995533	0.876354171	0.048467697	0	1	1	2	C3H8O2S3	2.026741387	red	0.319511508	0.621096793	0.427647195	2.875903754	2.901356932	2.892984176	-0.115643797	-0.587780716	-0.536814498	0.887233638	0.24296359	-0.097260869	0.361234812	0.1841966	-0.111942205	-0.148937742	0.146264033	0.217575705
6901	1	55	8628	28.959002	73.031769	-370	 Decanoic acid (CAS)	C10H20O2	723	729	51.30%	334-48-5	 w9n11	113556	 Decanoic acid (CAS)	C10H20O2	708	713	51.30%	334-48-5	 w9n11	113559	 n-Decanoic acid	C10H20O2	706	718	51.30%	334-48-5	 replib	9640	met_86	351101	243908	172112	4492	4526	500	12301	500	3176	4195	3061	500	4246	2162	2674	3647	2395	2392	18.42152658	17.89597755	17.39298816	12.13314221	12.14402087	8.965784285	13.58648798	8.965784285	11.6329952	12.0344551	11.57978733	8.965784285	12.05188866	11.07815081	11.38478375	11.83249448	11.22580994	11.22400167	met86	8.640692641	0.194816278	-0.425410838	1.133582805	-0.222550235	-0.187652125	-0.386904648	-0.269409713	11.08098246	17.90349743	11.39508915	10.8600089	11.50494107	11.42743537	0	0	1	0	0	1	12.61819439	0.878174968	0.223708523	0	1	0	1	C10H20O2	2.521902136	black	0.124463021	0.242969667	0.259342497	0.228472304	0.254047099	0.206688072	0.276808003	0.21959637	0.257862261	0.098509154	0.289814525	0.309668957	0.179630006	0.234982615	0.327912659	0.315276493	0.325944349	0.290073223
28435	0.991982	231	13308	44.660999	139.147354	-1589	" Heptadecane, 3-methyl-"	C18H38	569	661	12.40%	6418-44-6	 replib	6424	" Heptadecane, 3-methyl-"	C18H38	569	661	12.40%	6418-44-6	 w9n11	337145	" Heptadecane, 2,3-dimethyl-"	C19H40	561	650	9.26%	61868-03-9	 mainlib	7823	met_601	208417	54291	49967	7256	500	500	500	22263	9550	500	500	500	500	500	500	10739	10054	500	17.66911343	15.72842544	15.60868798	12.82495874	8.965784285	8.965784285	8.965784285	14.44236039	13.22128502	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.39057204	13.29548197	8.965784285	met601	10.3030303	0.112457223	-0.657825106	0.70605553	-0.005467428	-0.909665007	-0.920334869	-0.141853821	10.25217577	16.33540895	12.2098099	8.965784285	8.965784285	11.8839461	0	0	1	1	0	2	11.6721467	0.878345349	0.161248187	0	1	0	1	C18H38	3.115634605	black	-0.49406059	-0.558767161	-0.75978199	-0.587995568	-0.609741949	-0.565060791	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17050	0.96567	124	11828	39.695999	60.020832	-521	 5-(Hydroxymethyl)-2-(1-methyl-2-imidazolyl)-1H-benzimidazole	C12H12N4O	733	759	69.80%		 w9n11	260258	" (3R,4S,5S)-4-tert-Butoxy-3,5-bis(acetoxymethyl)cyclopentene"	C15H24O5	695	780	16.70%		 w9n11	420608	" 3-Hydroxymethyl-2-methylpyrazino[1,2-a]indol-1(2H)-one"	C13H12N2O2	677	708	8.62%		 w9n11	260880	met_291	65114	37650	32381	500	18981	500	3466	500	6044	6110	8985	3138	500	12422	6910	500	500	6074	15.99068015	15.20036224	14.98285992	8.965784285	14.21226838	8.965784285	11.75905594	8.965784285	12.56128795	12.57695666	13.13330279	11.61562964	8.965784285	13.60060985	12.75447	8.965784285	8.965784285	12.56843119	met291	7.80952381	0.252392906	-0.526567233	0.44627639	-0.310412069	-0.107572534	0.063265885	-0.619400227	10.71461232	15.39130077	11.09537606	12.44196303	11.77362138	10.16666659	0	0	0	0	1	1	12.17378556	0.880138085	0.281765098	0	1	0	1	C12H12N4O	1.51201213	black	0.318233465	0.367726139	0.38988277	-1.031289174	0.114443625	0.184651913	0.439293382	0.160738577	0.212905316	0.114953407	0.08784169	0.22133884	0.25821851	0.293700169	0.254891659	0.254806302	0.142856464	0.063342757
24047	0.978093	146	12606	42.306004	58.068043	-227	" 3-Methoxy-5',6',8?,15?-tetrahydrobenzo[7,8,14,15]estra-1,3,5(10)-trien-17-one"	C21H24O2	674	760	82.30%		 w9n11	487813	 (E)1-Fluoro-2-(4'-methoxy)phenyl-1-(triisopropyl)silylethene	C18H29FOSi	611	932	13.80%		 w9n11	486866	 8-(Butoxycarbonylmethyl)caffeine	C14H20N4O4	574	916	3.35%		 w9n11	485473	met_462	14357	27635	16033	500	500	500	500	500	500	1446	1058	500	500	500	500	500	500	500	13.8094667	14.75420899	13.96875678	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.49785184	10.04712391	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met462	16.83116883	0.009924167	-1.01630962	0.111544767	-0.907767027	-0.909665007	-0.674748287	-0.949746451	8.965784285	14.17747749	8.965784285	9.836920011	8.965784285	8.965784285	0	0	0	0	0	0	10.18235007	0.880522102	0.048467697	0	1	1	2	C21H24O2	1.372572153	red	1.371757567	1.249286058	1.322163488	1.428283674	1.444000224	1.484674218	1.438263697	1.381177949	1.338434985	1.632049845	1.468422072	1.353014062	1.561972573	1.478055239	1.431685686	1.615094986	1.565592103	1.527884855
7742	1	39	9736	32.676998	113.059746	-747	" 8,8-Dimethyl-3-phenyl-2-oxa-1,4-diazabicyclo[3.3.0]oct-3-ene"	C13H16N2O	584	857	39.80%		 w9n11	226067	" 6-methyl-2,3,4,5-tetrahydropyridine N-oxide"	C6H11NO	519	661	6.40%	55386-67-9	 w9n11	19089	 5-methyl-5-nitrosohexan-2-one	C7H13NO2	518	877	6.16%	129354-55-8	 w9n11	55418	met_112	89142	10839	20651	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	16.44381771	13.40394404	14.33392402	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met112	15.65367965	0.015738588	-1.01630962	0.267955231	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	14.72722859	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.11807315	0.886115781	0.048467697	0	1	1	2	C13H16N2O	3.459918381	red	-0.567100524	-0.543097249	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28608	0.907397	172	13185	44.249001	98.097649	143	 5-Azido-4-formyl-3-(4-methoxybenzyl)-1-phenylpyrazole	C18H15N5O2	746	746	98.00%		 w9n11	549361	" 3,4,5,6-Tetrachloro-13,13-dimethyloxytetracyclo[6.2.2,1(3,6).0(2,7)]trideca-4,11-dien-9?-ol"	C15H16Cl4O3	416	675	0.98%		 w9n11	649990	" 1-Phenyl-4-(2-tetrahydropyrimidinyl)-5-(p-methoxyphenyl)-1,2,3-triazole"	C19H19N5O	364	364	0.19%		 w9n11	549605	met_608	24748	500	500	500	500	500	1994	500	500	500	2049	2381	1405	1794	500	500	1945	500	14.59502432	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.96144969	8.965784285	8.965784285	8.965784285	11.00070427	11.21735191	10.45635442	10.80896417	8.965784285	8.965784285	10.92555444	8.965784285	met608	7.445887446	0.281570732	-1.01630962	-0.794232783	-0.718201867	-0.593584153	-0.515311303	-0.769455271	8.965784285	10.84219763	9.631006088	10.39461349	10.07703429	9.619041003	0	0	0	0	0	0	10.1127785	0.886579715	0.313370301	0	1	0	1	C18H15N5O2	2.216946073	black	2.21162162	1.92182637	-1.266897303	0.662937978	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20986	0.999329	56	14467	48.549999	121.067329	-270	" 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one"	C18H17NO3	735	743	75.50%		 w9n11	451747	" N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one"	C12H10F5NO2	696	696	17.80%		 w9n11	450441	" 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one"	C19H30O6	672	672	5.97%		 w9n11	595120	met_381	28670	500	18261	500	500	500	500	500	500	500	500	4161	500	500	500	4120	500	500	14.80725428	8.965784285	14.15647815	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.02271457	8.965784285	8.965784285	8.965784285	12.00842862	8.965784285	8.965784285	met381	6.683982684	0.351063207	-1.01630962	-0.295246766	-0.907767027	-0.909665007	-0.626481599	-0.668106196	8.965784285	12.64317224	8.965784285	9.984761047	8.965784285	9.979999064	0	0	0	0	0	0	10.10790018	0.8870076	0.382464841	0	1	0	1	C18H17NO3	2.493662853	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	1.241560091	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
6068	1	19	3224	10.828	97.064911	-941	" 3-[1-(4-Methyl-5-oxo-2,5-dihydrofuran-2-yl)ethylidene]-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one"	C18H16O5	682	963	30.20%		 w9n11	496997	" (1RS,4RS,5RS,6RS)-5,6-exo-epoxy-7-oxabicyclo[2.2.1]heptan-2-one"	C6H6O3	668	899	18.90%	115185-21-2	 w9n11	30622	" 8-Methyl-3-{(E)-1-[(4'-methyl-5'-oxo-2',5'-dihydrofuran-2'-yl)oxy]methylidene}-3,3a,4,8b-trteahydro-2H-indeno[1,2-b]furan-2-one"	C18H16O5	656	926	12.60%		 w9n11	497007	met_71	112368	9324	13126	500	500	500	500	500	500	615	500	500	500	500	500	500	500	500	16.77787172	13.18673329	13.68013972	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.2644426	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met71	17.4025974	0.007912139	-1.01630962	0.219029215	-0.907767027	-0.909665007	-0.891996166	-0.949746451	8.965784285	14.54824824	8.965784285	9.065337057	8.965784285	8.965784285	0	0	0	0	0	0	10.10218763	0.887509182	0.048467697	0	1	1	2	C18H16O5	8.964251108	red	-1.418631617	-1.255579027	2.345081405	1.831504967	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16408	1	72	13626	45.728001	57.070396	-830	" Propane, 2-bromo-2-methyl-"	C4H9Br	626	904	40.30%	507-19-7	 w9n11	42925	" Propane, 2-bromo-2-methyl-"	C4H9Br	626	904	40.30%	507-19-7	 mainlib	23270	" Propane, 2-bromo-2-methyl- (CAS)"	C4H9Br	611	890	40.30%	507-19-7	 w9n11	42929	met_272	387885	500	83343	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.56526946	8.965784285	16.34677341	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met272	9.108225108	0.16758243	-1.01630962	0.253836225	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	14.62594239	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.0978159	0.887893419	0.197886007	0	1	0	1	C4H9Br	1.248040473	black	-1.418631617	-1.255579027	0.368411089	-1.031289174	0.098072542	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.009535245	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.151828607	-0.967098111
20719	0.854038	73	13626	45.728001	57.070396	-1486	" (3S,5E)-(-)-3,7-Dimethyl-7-hydroxyocta-5-en-1-yl pivalate"	C15H28O3	361	784	24.90%		 w9n11	341677	 (Z)-1-Buytylseleno-1-octene	C12H24Se	331	542	6.93%		 w9n11	317056	" (S)-3,7-Dimethyl-8-hydroxy-6-octenyl pivaloate"	C15H28O3	329	713	6.39%		 w9n11	341716	met_367	387885	500	83343	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.56526946	8.965784285	16.34677341	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met367	9.108225108	0.16758243	-1.01630962	0.253836225	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	14.62594239	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.0978159	0.887893419	0.197886007	0	1	0	1	C15H28O3	1.248040473	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.674163467
13410	1	30	3576	12.009	97.064766	-223	" 2-ethyl-4-methyl-5,6-dihydro-2H-pyran"	C8H14O	818	854	41.70%	63500-69-6	 w9n11	31572	 1-methoxyhept-1-yne	C8H14O	801	836	22.80%	18495-22-2	 w9n11	31563	" 2-ethyl-4-methyl-5,6-dihydro-2H-pyran"	C8H14O	800	835	41.70%	63500-69-6	 w9n11	31573	met_215	94372	9808	13200	500	500	500	500	500	500	625	500	500	500	500	500	500	500	500	16.52607126	13.25974326	13.68825031	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.28771238	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met215	16.69264069	0.010481752	-1.01630962	0.203052936	-0.907767027	-0.909665007	-0.889788174	-0.949746451	8.965784285	14.49135494	8.965784285	9.07309365	8.965784285	8.965784285	0	0	0	0	0	0	10.09236029	0.888373386	0.048467697	0	1	1	2	C8H14O	8.082668499	red	-0.177627033	-0.260736455	-0.423085653	-0.30375362	-1.021077498	-0.134004043	0.175191536	0.186365906	0.265260199	0.021186046	0.177900676	0.138290735	-0.166856084	0.256644047	0.244491945	0.201275095	0.287873841	0.292704239
14168	1	92	13215	44.348999	226.07785	-297	 9-Bis[bis(ethynyl)methylene]-9H-fluorene	C18H10	718	954	48.80%		 w9n11	257212	" 3,3'-Bis(ethynyl)tolane"	C18H10	715	950	43.10%		 w9n11	257213	 4-(4-Bromophenyl)-2-pentene	C11H13Br	618	831	3.37%		 w9n11	248533	met_239	54597	28235	27665	500	920	500	500	500	620	500	500	513	755	500	619	1201	791	601	15.73653406	14.78519701	14.7557743	8.965784285	9.845490051	8.965784285	8.965784285	8.965784285	9.276124405	8.965784285	8.965784285	9.002815016	9.560332834	8.965784285	9.273795599	10.23002044	9.627533884	9.231221181	met239	11.93073593	0.063531959	-0.934191921	0.364826495	-0.8791087	-0.824387118	-0.91677522	-0.747505592	9.25901954	15.09250179	9.069230992	8.978127862	9.266637573	9.6962585	0	1	1	0	0	2	10.42055134	0.888534516	0.114972694	0	1	0	1	C18H10	5.097699048	black	2.458031834	2.498693932	2.621678785	2.425410912	2.900373932	2.879303268	3.059361888	3.005822228	2.968839598	3.006820917	2.976475492	-0.91438692	3.041421244	3.102757978	3.066546039	-0.937350513	2.893347694	2.867185414
46509	1	86	12383	41.557999	73.030151	-903	 2-[2'-(p-Methoxyphenyl)-1'-methylethenyl]-benzimidazole	C17H16N2O	542	574	59.50%		 w9n11	364990	 (1-cyclohexenyl)(60trimethylsilyl-1-cyclohexenyl)ketone	C16H26OSi	485	558	11.20%	118451-69-7	 w9n11	358977	" N-[2-[(4-Aminobutyl)amino]-2,4,6-cycloheptatrienylidene]-1,4-butanediamine"	C15H26N4	465	631	5.08%		 w9n11	358479	met_1012	127593	143590	125917	80360	500	62570	44030	42272	41523	55822	45007	44401	48092	42266	42908	76984	72903	500	16.96118966	17.13159575	16.94211355	16.29418994	8.965784285	15.93318348	15.42619922	15.36741475	15.34162306	15.76854619	15.45786178	15.43830455	15.5535093	15.36720996	15.38895904	16.23227101	16.15369056	8.965784285	met1012	3.567099567	0.735022048	0.308566757	0.889013418	0.890030531	0.931724542	0.948997009	0.384130064	13.73105257	17.01163299	15.37841235	15.55490418	15.43655943	13.78391529	0	0	0	0	0	0	15.43308485	0.889715356	0.747433302	0	1	0	1	C17H16N2O	1.757306722	black	0.794831728	0.929076083	0.943132444	1.010950663	-1.021077498	0.935827107	0.911947005	0.886449537	0.87169505	0.984024465	0.910803315	0.952163246	0.948922311	0.928735929	0.917515385	1.080501344	1.038986959	-0.967098111
11361	1	74	12383	41.557999	73.030151	-1008	" N-Benzyl-2-[(methoxycarbonyl)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine"	C16H19NO4S	610	997	39.70%		 w9n11	519907	" 3-(3',4',5'-Trimethoxyphenyl)-5-cyano-4,5-dihydroisoxazole"	C13H14N2O4	601	838	28.80%		 w9n11	357342	" 6,7-Dimethoxy-3,5-dinitrobenzopyran-2-one"	C13H13NO5	568	928	7.54%		 w9n11	360484	met_186	127593	143590	125917	80360	500	62570	44030	42272	41523	55822	45007	44401	48092	42266	42908	76984	72903	500	16.96118966	17.13159575	16.94211355	16.29418994	8.965784285	15.93318348	15.42619922	15.36741475	15.34162306	15.76854619	15.45786178	15.43830455	15.5535093	15.36720996	15.38895904	16.23227101	16.15369056	8.965784285	met186	3.567099567	0.735022048	0.308566757	0.889013418	0.890030531	0.931724542	0.948997009	0.384130064	13.73105257	17.01163299	15.37841235	15.55490418	15.43655943	13.78391529	0	0	0	0	0	0	15.43308485	0.889715356	0.747433302	0	1	0	1	C16H19NO4S	1.757306722	black	0.898711046	0.969046484	1.04880061	0.89654908	0.705412663	0.513262533	0.732113143	0.5335493	0.452159358	0.569877111	0.498664399	0.558016454	0.643572649	0.715038662	0.577930293	0.805877427	0.721091936	0.8958853
23034	1	201	12383	41.557999	73.030151	-1844	" Pentane, 1-(1-ethoxyethoxy)-"	C9H20O2	414	764	12.50%	13442-89-2	 replib	9547	" Pentane, 1-(1-ethoxyethoxy)-"	C9H20O2	414	764	12.50%	13442-89-2	 w9n11	86944	" Pentane, 1-(1-ethoxyethoxy)- (CAS)"	C9H20O2	413	761	12.50%	13442-89-2	 w9n11	86943	met_437	127593	143590	125917	80360	500	62570	44030	42272	41523	55822	45007	44401	48092	42266	42908	76984	72903	500	16.96118966	17.13159575	16.94211355	16.29418994	8.965784285	15.93318348	15.42619922	15.36741475	15.34162306	15.76854619	15.45786178	15.43830455	15.5535093	15.36720996	15.38895904	16.23227101	16.15369056	8.965784285	met437	3.567099567	0.735022048	0.308566757	0.889013418	0.890030531	0.931724542	0.948997009	0.384130064	13.73105257	17.01163299	15.37841235	15.55490418	15.43655943	13.78391529	0	0	0	0	0	0	15.43308485	0.889715356	0.747433302	0	1	0	1	C9H20O2	1.757306722	black	0.191887863	0.400278785	-0.526752605	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.055810734	-0.952450498	-0.89416719	-0.91438692	-0.137437054	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46001	1	5	3081	10.348	214.981812	106	" 1-Hydroxy-3-(ethoxycarbonyl)-2,2,5,5-tetramethylpyrrolidine Hydrochloride"	C11H22ClNO3	995	995	29.00%		 w9n11	326015	" N-tert-Butyl-2,5-dihydro-3-phenyl-1H-pyrrol-2-one"	C14H17NO	984	984	19.90%		 w9n11	223477	" 3-(1,3-Butadien-2-yl)-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-one"	C13H13NO2	972	972	13.30%		 w9n11	223238	met_1000	500	15495	14330	500	4016	3259	10663	10034	7549	1222	500	4680	6780	9632	9272	4068	4370	4778	8.965784285	13.91951513	13.80675099	8.965784285	11.97154355	11.67021364	13.38032577	13.29260922	12.88206983	10.25502857	8.965784285	12.19229281	12.72706956	13.23361968	13.17866485	11.99010396	12.09341756	12.22219114	met1000	14.71861472	0.022561865	-0.485709625	-0.424832955	0.275610475	0.251986772	-0.487848426	-0.083474795	10.86918049	12.23068347	13.18500161	10.47103522	13.04645136	12.10190422	0	0	1	0	0	1	12.20701518	0.890404438	0.057546028	0	1	1	2	C11H22ClNO3	20.7752041	red	-1.418631617	0.069726297	0.074406456	-1.031289174	-0.179343668	-0.246496032	0.328943974	0.307573977	0.190313473	-0.585454076	-0.89416719	0.016075989	0.150404845	0.318550389	0.287005083	-0.097518375	-0.081600688	-0.071305321
686	1	12	964	3.245	132.018021	-230	" Benzene, 1,2-difluoro-4-(trifluoromethyl)-"	C7H3F5	731	731	92.40%	32137-19-2	 mainlib	169240	" Benzene, 1,2-difluoro-4-(trifluoromethyl)-"	C7H3F5	730	730	92.40%	32137-19-2	 w9n11	134566	" 5-ETHYL-4,6-DIMETHYL-2-(METHYLTHIO)PYRIMIDINE"	C9H14N2S	622	660	5.99%	65641-64-7	 w9n11	135485	met_17	10612	5251	5995	500	500	3139	500	2921	500	721	2454	8595	4018	2046	2510	4426	500	500	13.37340896	12.35837648	12.54954404	8.965784285	8.965784285	11.61608931	8.965784285	11.51224664	8.965784285	9.493855449	11.26091953	13.06928192	11.97226185	10.99859043	11.29347165	12.11178774	8.965784285	8.965784285	met17	6.753246753	0.344270881	-0.771291313	-0.273428142	-0.670944057	-0.211417849	-0.263068463	-0.658538831	9.849219294	12.76044316	9.814605071	11.27468564	11.42144131	10.0144521	0	1	0	0	0	1	11.05712546	0.890757669	0.376199229	0	1	0	1	C7H3F5	40.68351957	black	-0.089469654	-0.148556843	-0.095459469	-0.013082766	-0.038789034	0.047680973	-0.929047357	-0.05900683	-0.098814825	0.118419063	-0.89416719	-0.91438692	0.033149668	-0.032443338	-0.914764625	0.139308024	0.084011415	0.058101959
3733	1	43	9378	31.475	157.088089	-458	" Quinoline, 2,6-dimethyl- (CAS)"	C11H11N	776	814	39.80%	877-43-0	 w9n11	82061	" 4,5-Dihydro-6H-pyrrolo[3,2,1-de][1,5]naphthyridine"	C10H10N2	754	789	15.70%		 w9n11	84127	" N-Octyl-N,N-dimethyl-2-ammonio-1-ethanesulfonate"	C12H27NO3S	742	779	10.50%		 w9n11	366053	met_59	16549	7254	8465	500	500	500	500	1789	500	500	1525	500	500	500	500	500	500	500	14.01445642	12.82456103	13.04729435	8.965784285	8.965784285	8.965784285	8.965784285	10.80493767	8.965784285	8.965784285	10.57459353	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met59	15.68831169	0.015528384	-1.01630962	-0.126726884	-0.736724338	-0.909665007	-0.771237592	-0.949746451	8.965784285	13.29543727	9.578835414	9.502054032	8.965784285	8.965784285	0	0	0	0	0	0	10.06157906	0.891091173	0.048467697	0	1	1	2	C11H11N	4.99088448	red	-1.418631617	0.002258386	-0.634740208	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47918	1	10	5786	19.424	266.999176	-278	" 2-{4'-[(3""-Methoxypropoxy)-3'-methyl-1'-oxidopyridin-2'-yl]methylsulfanyl}-1H-benzoimidazole"	C18H21N3O3S	838	838	40.80%		 w9n11	605440	" 4-N-(3'-Bromophenyl)amino-6,7-dimethoxyquinazoline"	C16H14BrN3O2	820	820	21.00%		 w9n11	605200	" Methyl 4,6-O-Benzylidene-2,3-O-thiocarbonyl-?,D-Glc"	C15H17ClO6S	815	815	16.90%		 w9n11	606581	met_1082	4340	2046	2994	500	500	500	500	500	2425	8442	500	500	2435	500	500	500	500	500	12.08347933	10.99859043	11.54785851	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.24376903	13.04336911	8.965784285	8.965784285	11.24970606	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met1082	14.02597403	0.029347362	-1.01630962	-0.606241461	-0.697406758	-0.694582714	-0.533426285	-0.949746451	8.965784285	11.54330942	9.725112534	10.32497923	9.727091542	8.965784285	0	0	0	0	0	0	10.0572554	0.891474257	0.067686255	0	1	1	2	C18H21N3O3S	13.74583896	red	-0.555522947	-0.711728566	-0.55147287	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.263552687	0.208275254	-0.89416719	-0.91438692	-0.266975557	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10193	1	28	9857	33.083	71.049217	-1589	 Methyltrivinylsilane	C7H12Si	563	659	14.50%	18244-95-6	 replib	14709	 Methyltrivinylsilane	C7H12Si	563	659	14.50%	18244-95-6	 w9n11	28905	 Methyltrivinylsilane	C7H12Si	562	658	14.50%	18244-95-6	 w9n11	28907	met_157	25212	19860	19790	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.62182295	14.277578	14.27248399	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met157	15.65367965	0.015738588	-1.01630962	0.172055668	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	14.39062831	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.05075309	0.892050994	0.048467697	0	1	1	2	C7H12Si	2.147605024	red	-0.298973798	-0.209262783	-0.236409999	-0.094293626	-0.128373953	-0.996562187	-0.064300675	-0.114869399	-0.123577487	-0.159098647	-0.094842363	-0.08586165	-0.103222936	0.009027401	-0.012618105	-0.234074796	-0.179316773	-0.203545931
16562	0.992078	34	9857	33.083	71.049217	-702	 3E-3'S-gamma.-IRONE	C14H22O	586	821	48.40%		 w9n11	199547	 Cyclotridecanone	C13H24O	511	513	6.29%	832-10-0	 mainlib	38188	 Cyclotridecanone	C13H24O	511	513	6.29%	832-10-0	 w9n11	172774	met_282	25212	19860	19790	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.62182295	14.277578	14.27248399	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met282	15.65367965	0.015738588	-1.01630962	0.172055668	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	14.39062831	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.05075309	0.892050994	0.048467697	0	1	1	2	C14H22O	2.147605024	red	0.678239076	0.778698652	0.816764775	0.62653838	0.659442171	0.647786646	0.755675462	0.754488164	0.770089698	0.609050047	0.747423302	0.70048576	0.688941566	0.760455357	0.72967431	0.603565066	0.651982126	0.760951589
8611	1	18	7321	24.573999	91.05394	-298	" ?,?-Diphenylhexane"	C18H20	744	925	79.30%		 w9n11	285348	" Benzene, decyl- (CAS)"	C16H26	657	830	6.99%	104-72-3	 w9n11	232633	 1-(2-Methylphenyl)-3-phenyl-2-propanone	C16H16O	654	830	6.17%		 w9n11	251340	met_132	32456	21613	13957	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.98619759	14.39961172	13.76870125	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met132	15.65367965	0.015738588	-1.01630962	0.170034941	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	14.38483685	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	10.0495948	0.89215381	0.048467697	0	1	1	2	C18H20	3.705295992	red	-0.412038145	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.020824539	0.02038572	0.199990079	-0.952450498	-0.89416719	-0.180463745	-0.039290726	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28072	1	148	12573	42.195	99.044823	-1618	 2-(p-Methoxyphenyl)-4-(p-chlorophenyl)pyridine	C18H14ClNO	452	569	28.60%		 w9n11	451537	 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone	C18H14ClNO	449	621	25.30%		 w9n11	451531	" 2-[2'-(p-Bromophenyl)-2'-aminoethenyl]-4,4-dimethyl-2-oxazoline"	C13H15BrN2O	425	521	8.47%		 w9n11	447434	met_585	67254	60896	6642	500	4045	4045	4662	4387	3942	6776	4086	3528	500	500	3721	6858	5091	5063	16.03733246	15.89405985	12.69740201	8.965784285	11.98192399	11.98192399	12.18673329	12.09901899	11.94471206	12.72621816	11.99647349	11.78463485	8.965784285	8.965784285	11.86147468	12.74357219	12.31373335	12.30577677	met585	10.26839827	0.113794785	-0.455923304	0.301364741	-0.035332046	-0.634322682	-0.011681512	0.014202076	10.97654409	14.87626477	12.07682145	12.16910883	9.931014415	12.45436077	0	0	0	1	0	1	12.30151405	0.892292123	0.162094017	0	1	0	1	C18H14ClNO	2.347311838	black	-1.418631617	-1.255579027	-1.266897303	-0.403328432	-0.382151503	0.221253896	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
115	1	6	7927	26.607	105.033508	-142	" 3-(2,6-Dichlorophenyl)-1,3-diphenylpropanone"	C21H16Cl2O	988	999	2.52%		 w9n11	595608	" 1,6-diphenyl-trans-3,4-dibromo-7-oxabicyclo[4.1.0]heptane"	C18H16Br2O	987	999	2.43%	102342-19-8	 w9n11	684383	" 2-Benzoyl-1-(2'-bromobenzyl)-1,2-dihydroisoquinoline-1-carbonitrile"	C24H17BrN2O	987	999	2.43%		 w9n11	712616	met_4	500	500	2488	26403	20345	500	39622	48830	39191	26677	59032	61205	32340	25449	40642	29443	35575	42622	8.965784285	8.965784285	11.28077077	14.68841424	14.31238666	8.965784285	15.27401408	15.57548016	15.25823476	14.70330881	15.8492096	15.90136189	14.98103206	14.63532135	15.31068378	14.84563706	15.11857614	15.37931067	met4	16.24242424	0.012510264	0.014362181	-1.099895486	0.887224461	0.800599109	0.928700791	0.748641785	12.6555284	9.737446446	15.369243	15.48462677	14.97567906	15.11450795	1	0	0	0	0	1	14.13630065	0.895250371	0.048467697	0	1	1	2	C21H16Cl2O	3.947589281	red	0.630388527	0.791639154	0.790473052	0.760322278	0.695126486	0.582000364	0.532902352	0.305925887	0.312325566	0.572430473	0.42219316	0.194665154	0.415951414	0.526935232	0.468464578	0.402311931	0.453081225	0.296700506
25748	1	90	12752	42.796001	123.045006	-1682	" 3-(1-hydroxyiminoethyl)phenanthro[4,5-bcd]thiophene"	C16H11NOS	401	632	19.60%	133088-00-3	 w9n11	366897	" 1-(1-hydroxyiminoethyl)phenanthro[4,5-bcd]thiophene"	C16H11NOS	380	594	8.31%	133087-99-7	 w9n11	366896	" Orthobenzoic acid, tripropyl ester"	C16H26O3	376	660	7.02%	6946-85-6	 mainlib	106496	met_509	78850	79195	51601	4759	5346	500	500	4527	4551	7780	4803	4096	500	4580	5281	7598	500	7909	16.26682313	16.27312173	15.6551114	12.21644274	12.38424412	8.965784285	8.965784285	12.14433959	12.15196787	12.92555444	12.22972009	12	8.965784285	12.16113188	12.36659543	12.891404	8.965784285	12.94927958	met509	11.63636364	0.070590458	-0.39524886	0.629514288	-0.317931125	-0.281679785	0.049551494	-0.221105918	11.18882372	16.06501876	11.08736392	12.38509151	11.16450386	11.60215595	0	1	0	1	0	2	12.4608268	0.897919849	0.123419445	0	1	0	1	C16H11NOS	2.875151956	black	-1.418631617	0.461315339	0.48692423	-1.031289174	0.232816489	-0.996562187	0.124246229	-0.899620229	-0.894633495	0.434144582	0.303493721	0.363028998	0.232162614	0.405307176	0.41896578	0.470589116	0.450790847	0.523352948
15584	1	9	15932	53.464996	133.045715	-890	" (Z)-8-Ethylene-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene"	C13H20O2	679	679	35.20%		 w9n11	204737	 Methyl 1-(4-methoxyphenyl)ethenyl carbonate	C11H12O4	676	739	31.10%		 w9n11	203061	" methyl (1b,5aa,6a,9ab)-6-methoxymethyloxy-5a-methyl-3-oxodecahydro-2-benzoxepine-1-carboxylate"	C15H24O6	637	833	7.33%		 w9n11	464567	met_256	500	500	500	500	500	500	2199	1709	500	1738	2284	2907	1671	981	2135	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.10263189	10.73893668	8.965784285	10.76321237	11.15734694	11.50531536	10.70649602	9.938109326	11.06002035	8.965784285	8.965784285	8.965784285	met256	16.65800866	0.010625801	-1.01630962	-1.313702649	-0.539886644	-0.453911839	-0.302561294	-0.949746451	8.965784285	8.965784285	10.26911762	11.14195822	10.56820857	8.965784285	0	0	0	0	0	0	9.982170595	0.89817983	0.048467697	0	1	1	2	C13H20O2	2.488463948	red	0.365036026	0.301027202	0.31814661	0.501786168	0.431152104	0.316882136	0.710850454	0.584424397	0.565071491	0.821520904	0.607250259	0.466818563	0.522137066	0.666382404	0.604892779	0.485248378	0.330889777	0.346568636
29270	1	18	13127	44.054001	275.073761	144	" 3-O-Benzoyl-1,2-isopropylidene-4,5-ethenyl-?L-idofuranose"	C16H18O5	959	959	35.50%		 w9n11	437630	" Methyl 3-(2-oxocyclohexyl)-4-N,N-dimethylaminobenzoate"	C16H21NO3	945	945	22.20%	89787-30-4	 w9n11	395666	" 2-(p-Methylphenyl)-5-oxo-5,6-dihydroimidazo[1,2-c]quinazoline"	C17H13N3O	900	957	4.73%		 w9n11	395935	met_625	27729	2506	2031	2722	500	500	500	500	500	500	5489	500	3679	15536	500	5109	2230	1725	14.75910797	11.2911707	10.98797452	11.41045135	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.42232762	8.965784285	11.84509796	13.92332749	8.965784285	12.31882522	11.12282799	10.75238065	met625	6.666666667	0.352776156	-0.789220823	-0.384950422	-0.907767027	-0.165910622	-0.599997824	-0.277112271	9.780673307	12.3460844	8.965784285	10.1179654	11.57806991	11.39801129	0	1	0	0	0	1	10.88118306	0.898861204	0.383945134	0	1	0	1	C16H18O5	6.244013137	black	-1.418631617	0.648849746	-1.266897303	-1.031289174	0.424030186	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8147	0.780565	147	12677	42.543999	81.069954	-374	" Dibenz[a,j]anthracene, 1,2,3,4,8,9-hexahydro- (CAS)"	C22H20	540	575	88.50%	16310-69-3	 w9n11	422928	 Octadecanoic acid (CAS)	C18H36O2	419	419	4.51%	57-11-4	 w9n11	422237	 Octadecanoic acid (CAS)	C18H36O2	384	466	4.51%	57-11-4	 w9n11	422235	met_121	47434	500	500	500	500	500	8010	500	500	11731	500	500	500	500	500	500	500	500	15.53363391	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.96758653	8.965784285	8.965784285	13.51803838	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met121	10.71861472	0.097472121	-1.01630962	-0.70761729	-0.527642044	-0.909665007	-0.488386483	-0.949746451	8.965784285	11.15506749	10.29971837	10.48320232	8.965784285	8.965784285	0	0	0	0	0	0	9.973911349	0.898923599	0.146749694	0	1	0	1	C22H20	1.905555564	black	-1.418631617	-1.255579027	-0.517448865	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29459	0.986659	158	13165	44.181004	81.070045	-314	" 7,9-Dimethoxy-2-phenyl-4-oxo-4H-pyrrolo[3,2,1-ij]quinoline"	C19H15NO3	572	713	94.40%		 w9n11	479148	 Diacetylhexadellin B	C25H27Br4N3O7	441	505	3.84%	121135-02-2	 w9n11	815447	" 2,3,4,5-tetrachlorobicyclo[4.4.1]undeca-1,3,5,7,9-pentaene"	C11H6Cl4	384	591	0.72%	126703-77-3	 w9n11	402195	met_637	25816	500	500	500	500	500	6536	500	500	22945	500	500	500	500	500	500	500	500	14.65597786	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.67419227	8.965784285	8.965784285	14.48589219	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met637	11.15151515	0.083805041	-1.01630962	-0.788607951	-0.555511109	-0.909665007	-0.396550026	-0.949746451	8.965784285	10.86251548	10.20192028	10.80582025	8.965784285	8.965784285	0	0	0	0	0	0	9.960364916	0.900146165	0.137896733	0	0	0	0	C19H15NO3	1.834952528	black	0.170712707	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.095818572	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21511	0.978005	223	13053	43.806004	99.205315	-1844	" (6,8,8-Trimethyl-1,4-dioxaspiro[4.5]dec-7-yl)ethanal"	C13H22O3	398	940	13.60%		 w9n11	255601	" cis-4,4-(Ethylenedioxy)cyclohexanespro-4'-[3'-(ethoxycarbonyl)-2'-ethyl-4'-butanolide]"	C16H24O6	398	906	13.60%		 w9n11	496435	" trans-4,4-(Ethylenedioxy)cyclohexanespro-4'-[3'-(ethoxycarbonyl)-2'-ethyl-4'-butanolide]"	C16H24O6	393	864	10.90%		 w9n11	496434	met_401	84232	46045	35628	958	500	500	500	500	500	500	500	500	500	500	500	500	500	500	16.3620808	15.49075688	15.12072388	9.903881846	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met401	10.97835498	0.089047706	-0.929168328	0.519179383	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.278483472	15.65785385	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.3041982	0.900456619	0.137896733	0	0	0	0	C13H22O3	2.264651097	black	-1.418631617	-1.255579027	-1.266897303	0.691359493	0.618612541	0.653693513	-0.929047357	-0.315323502	-0.894633495	0.028561184	0.002459378	0.090891599	-0.085577664	-0.108793343	-0.152232794	0.015289713	0.213597195	0.188497898
27344	1	74	13053	43.806004	99.205315	-589	" 5,6-DIHYDRO-11-METHYL-6-OXOBENZO(A)PYRANO(4,3-B)INDOLE"	C16H11NO2	573	757	70.30%	59050-52-1	 w9n11	321119	 N-METHYL-HAPLOBUNGINE	C13H15NO4	485	603	6.14%		 w9n11	320458	" 3-Ethoxy-1-morpholino-4,5,6,7-tetrahydro-7aH-indene"	C15H23NO2	476	597	4.45%		 w9n11	321022	met_565	84232	46045	35628	958	500	500	500	500	500	500	500	500	500	500	500	500	500	500	16.3620808	15.49075688	15.12072388	9.903881846	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met565	10.97835498	0.089047706	-0.929168328	0.519179383	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.278483472	15.65785385	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.3041982	0.900456619	0.137896733	0	0	0	0	C16H11NO2	2.264651097	black	-1.418631617	-0.832315944	-1.266897303	-1.031289174	-1.021077498	-0.934425224	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
38959	1	15	7552	25.348999	105.990425	-328	 (METHYLTHIO)ACETIC ACID	C3H6O2S	840	908	13.60%	2444-37-3	 w9n11	13949	 (METHYLTHIO)ACETIC ACID	C3H6O2S	837	906	13.60%	2444-37-3	 w9n11	13950	 (METHYLTHIO)ACETIC ACID	C3H6O2S	836	905	13.60%	2444-37-3	 w9n11	13951	met_866	1124	3329	3039	7700	6584	6428	31608	51450	32431	8773	65642	88634	11673	14510	47768	21568	31952	48318	10.13442632	11.70087316	11.56938096	12.91064273	12.68474862	12.65015421	14.94800213	15.65088346	14.98508589	13.09885455	16.00233158	16.4355726	13.51088777	13.8247599	15.54375685	14.39660478	14.96361862	15.56027312	met866	16.38095238	0.011848925	0.03790422	-0.721484724	0.838045751	0.607043532	0.842002103	0.709415367	12.74851519	11.13489348	15.19465716	15.17891958	14.29313484	14.97349884	1	0	0	0	0	1	14.15502078	0.900635569	0.048467697	0	0	1	1	C3H6O2S	4.18124696	black	0.603345875	0.572199581	0.579536283	0.640343051	0.846288646	0.768051602	1.053915534	1.081217022	0.965559635	1.116833157	0.885988598	0.725199365	1.067512251	0.98408667	1.018620107	0.723945021	0.679221763	0.720273993
36382	1	11	6694	22.469999	90.966911	-194	" Benzene, [(methylthio)methyl]- (CAS)"	C8H10S	812	889	41.30%	766-92-7	 w9n11	47298	" Carbonotrithioic acid, dimethyl ester"	C3H6S3	812	834	41.30%	2314-48-9	 replib	13589	" Carbonotrithioic acid, dimethyl ester (CAS)"	C3H6S3	810	833	41.30%	2314-48-9	 w9n11	46189	met_833	2908	1890	500	2434	2658	5851	8212	10008	9059	7428	12034	58400	7200	5965	11921	25107	23869	14396	11.50581155	10.88417052	8.965784285	11.24911345	11.37612539	12.5144675	13.00351791	13.28886607	13.14513609	12.8587581	13.55482864	15.83368075	12.81378119	12.54230642	13.54121764	14.61580203	14.54285051	13.81338039	met833	16.48484848	0.011375146	-0.251137607	-0.908227669	0.263762792	0.228723746	0.534538463	0.530814126	11.71323545	10.45192212	13.14584002	14.0824225	12.96576842	14.32401097	1	0	0	0	0	1	12.99399281	0.901434657	0.048467697	0	0	1	1	C8H10S	4.048371831	black	-1.059758517	-0.921875037	-0.846011905	0.062892567	0.199724904	1.513708768	-0.929047357	-0.899620229	-0.804171321	-0.215794249	0.049140205	-0.029342205	-0.676288023	-0.724929168	-0.662925358	-0.937350513	0.080873375	0.0791174
26474	1	14	13498	45.299	81.069946	224	 (Z)-2-Chlorocycloutridec-1-enecarbaldehydyde	C14H23ClO	851	851	66.80%		 w9n11	301387	" 4-Chloro-5,5-difluoro-3-methyl-2-phenyl-2-cyclopenten-1-one"	C12H9ClF2O	821	821	18.60%		 w9n11	300110	" 1,10-dioxo-9-chloro-dihydro-anthracene"	C14H7ClO2	814	814	14.20%	129973-21-3	 w9n11	301040	met_543	29215	500	500	500	500	500	7531	500	500	14690	500	500	500	500	500	500	500	500	14.83442167	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.87862573	8.965784285	8.965784285	13.84254678	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met543	11.15151515	0.083805041	-1.01630962	-0.772141042	-0.536092292	-0.909665007	-0.457594951	-0.949746451	8.965784285	10.92199675	10.27006477	10.59137178	8.965784285	8.965784285	0	0	0	0	0	0	9.943000373	0.901718189	0.137896733	0	0	0	0	C14H23ClO	1.789663039	black	-0.065721706	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.227149428	-0.899620229	-0.894633495	0.113301517	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30311	1	52	13470	45.205002	167.035538	-427	" 1-(2'-Carboxy-4'-methyoxyphenyl)-6,7-dimethoxyisoquinoline"	C19H17NO5	577	577	90.80%	88741-63-3	 w9n11	562740	" 7,8-dihydro-6-hydroxy-4-methoxy-5,9(10H),12-naphthacenetrione"	C19H14O5	467	521	5.81%	77219-86-4	 w9n11	522890	" 11,12-Dimethoxybenzo[g]chrysene"	C24H18O2	425	425	1.30%		 w9n11	561796	met_680	368962	500	500	500	3859	500	1247	3000	5716	500	5113	8999	2689	500	500	500	7792	500	18.49311271	8.965784285	8.965784285	8.965784285	11.91401133	8.965784285	10.28424575	11.55074679	12.4807902	8.965784285	12.31995431	13.13554898	11.39285404	8.965784285	8.965784285	8.965784285	12.92777796	8.965784285	met680	5.523809524	0.478583684	-0.741102124	-0.434514696	-0.217532042	-0.681102132	-0.208658721	-0.585258548	9.948526633	12.14156043	11.43859425	11.47376252	9.774807536	10.28644884	0	0	0	1	0	1	11.02303472	0.902521573	0.512127062	0	0	0	0	C19H17NO5	3.695067595	black	0.621323335	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24164	0.901323	102	12155	40.792999	57.07021	-471	" 3-ISOPROPYLIDENE-4-METHYL-1,2-BIS(METHOXYCARBONYL)CYCLOBUTENE"	C12H16O4	596	714	85.10%	68930-31-4	 w9n11	248942	 3-Amino-2-thioformylbenzo[b]thiophene	C9H7NS2	504	778	7.12%		 w9n11	162068	 5-Acetylbicyclo[4.4.0]dec-1(6)-en-2-one	C12H16O2	435	719	1.05%		 w9n11	160706	met_469	43838	123611	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	15.41989436	16.91544761	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met469	9.108225108	0.16758243	-1.01630962	-0.00917074	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.76704208	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.926035845	0.90325931	0.197886007	0	0	0	0	C12H16O4	1.399019719	black	0.901531945	0.862832859	0.825321383	0.881543105	0.874361227	0.69451184	0.586385578	0.565262233	0.439930244	0.81186812	0.637974264	0.450777673	0.430056355	0.717489252	0.743767073	0.872161986	0.814126825	0.882633193
338	1	32	6517	21.876001	55.018082	-1187	" 2-Octenoic acid, methyl ester, (E)-"	C9H16O2	604	670	12.10%	7367-81-9	 replib	4775	" 2-Octenoic acid, methyl ester, (E)-"	C9H16O2	604	670	12.10%	7367-81-9	 w9n11	79519	" 4-Octenoic acid, methyl ester, (Z)- (CAS)"	C9H16O2	598	669	9.52%	21063-71-8	 w9n11	79536	met_7	20654	14258	13326	500	9262	500	500	500	500	9244	500	7572	27790	10087	10769	500	500	500	14.33413359	13.79948401	13.70195618	8.965784285	13.17710804	8.965784285	8.965784285	8.965784285	8.965784285	13.17430154	8.965784285	12.8864587	14.76227821	13.30020954	13.39459667	8.965784285	8.965784285	8.965784285	met7	14.85714286	0.021397402	-0.623196115	0.050178877	-0.907767027	0.470527473	-0.144120213	-0.949746451	10.36955887	13.94519126	8.965784285	11.67551484	13.81902814	8.965784285	0	1	0	0	1	2	11.47426056	0.903723496	0.05535748	0	0	1	1	C9H16O2	2.514997234	black	-0.381733374	-0.368465503	-0.479908019	-0.295931538	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.452351438	-0.526865752	-0.902007961	-0.914764625	-0.498823379	-0.21131331	-0.967098111
1623	1	65	10410	34.938	59.038731	-1774	 Muscone	C16H30O	467	499	8.26%	541-91-3	 w9n11	291162	 Germacyclopent-3-ene	C4H8Ge	456	590	5.67%		 w9n11	35840	 Germacyclopent-3-ene	C4H8Ge	456	590	5.67%		 mainlib	73366	met_33	17077	13604	9697	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.05976693	13.73174329	13.24332277	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met33	15.65367965	0.015738588	-1.01630962	-0.023539291	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.67827766	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.90828296	0.904877699	0.048467697	0	0	1	1	C16H30O	1.689814271	black	-1.418631617	2.371028912	1.759135839	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	1.206676761	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
27717	1	114	14037	47.106998	261.114166	-1230	" 1-Butyl-1-phenyl-2,2-bis(ethoxycarbonyl)ethane"	C18H26O4	566	775	36.80%		 w9n11	481543	" Phenol, 2,6-diphenyl-4-nitro-"	C18H13NO3	556	616	25.90%	2423-73-6	 mainlib	222777	" Phenol, 2,6-diphenyl-4-nitro-"	C18H13NO3	556	616	25.90%	2423-73-6	 w9n11	440791	met_573	500	131620	30903	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	17.0060192	14.91545928	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met573	9.108225108	0.16758243	-1.01630962	-0.047183901	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.62908759	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.898444945	0.905777052	0.197886007	0	0	0	0	C18H26O4	5.543001615	black	-1.418631617	-1.255579027	-1.266897303	-0.03615683	-1.021077498	-0.996562187	0.186631409	0.008081528	-0.201965817	-0.274121431	-0.89416719	-0.91438692	-0.912222436	-0.194901122	-0.005871325	-0.937350513	-0.944790729	-0.967098111
7737	1	41	9514	31.932001	71.084808	-1589	 Phytol	C20H40O	564	639	14.50%	150-86-7	 replib	9127	 Phytol	C20H40O	564	639	14.50%	150-86-7	 w9n11	455615	" 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]- (CAS)"	C20H40O	564	639	14.50%	150-86-7	 w9n11	455617	met_111	18400	9926	7513	1232	500	500	949	500	500	500	500	4550	6064	500	500	500	500	500	14.16741815	13.27699674	12.87517339	10.26678654	8.965784285	8.965784285	9.890264277	8.965784285	8.965784285	8.965784285	8.965784285	12.15165083	12.56605404	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met111	9.246753247	0.160169008	-0.895457565	-0.088160465	-0.819952107	-0.570619124	-0.614087355	-0.949746451	9.399451703	13.43986276	9.273944282	10.0277398	10.1658742	8.965784285	0	1	0	0	1	2	10.37464107	0.906002593	0.197886007	0	0	0	0	C20H40O	2.226130708	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.896538217	-0.929047357	-0.899620229	-0.894633495	-0.060918178	-0.025061009	0.433344121	0.652386333	0.43761092	0.405210332	-0.28119253	-0.272585851	-0.328844114
13505	0.961846	69	9287	31.169998	129.090744	-1709	 Tetrahydroactinidiolide	C11H18O2	477	678	7.58%	16778-27-1	 w9n11	136442	" 4-Heptanol, 3,4-dimethyl-"	C9H20O	467	541	5.35%	5406-10-0	 w9n11	57980	" 4-Heptanol, 3,4-dimethyl- (CAS)"	C9H20O	467	541	5.35%	5406-10-0	 w9n11	57981	met_224	17816	10844	8384	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.12088584	13.4046094	13.033423	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met224	15.65367965	0.015738588	-1.01630962	-0.066458542	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.51963941	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.876555311	0.907784547	0.048467697	0	0	1	1	C11H18O2	4.141506329	black	-0.483548473	-0.457140296	-0.501936163	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
44530	1	90	9543	32.028999	205.158646	-113	 (Z)-3-(4-Methylphenyl)-3-(pyridin-3-yl)-2-propenenitrile	C15H12N2	809	885	80.00%		 w9n11	237768	" 2,2-Dimethyl-1,2-dihydrocyclopentafluorene"	C17H16	681	887	3.43%		 w9n11	238885	 3-(Dimethylphenylsilyl)-2-methylpropionamide	C12H19NOSi	680	867	3.29%		 w9n11	239955	met_974	35554	37643	62619	7697	8929	7459	14552	14822	12261	8040	11999	20058	19820	21459	40806	11687	15481	22861	15.11772426	15.20009399	15.93431285	12.91008053	13.12428289	12.86476651	13.82892983	13.85545251	13.58178903	12.97297979	13.55062656	14.29189014	14.27466934	14.38929523	15.31649368	13.51261702	13.91821105	14.48060089	met974	14.73593074	0.022413071	0.098721818	0.453569683	0.435183037	0.711178041	0.396779581	0.432415254	12.96637665	15.41737703	13.75539046	13.60516549	14.66015275	13.97047632	0	0	0	0	0	0	14.28171241	0.907900697	0.057436806	0	0	1	1	C15H12N2	6.405402991	black	0.726615798	0.835409316	0.89650324	1.104075366	1.197770451	1.206331247	1.299512659	1.235813208	1.169916417	1.05642541	1.12292929	1.051632662	1.11626939	1.195498028	1.210519806	1.165625141	1.270868878	1.216819075
17070	1	279	12811	42.993999	185.083221	-740	 5-Methyl-2-styrylbenzo[b]thiophene	C17H14S	520	822	61.60%	84258-73-1	 w9n11	325259	" 6-Methyl-2-(4-pyridyl)-8H-pyrano[3,2-g]benzoxazol-8-one"	C16H10N2O3	460	776	10.90%		 w9n11	403729	" tricarbonyl[4,4,5-trimethyl-3,4-dihydrophenol] iron complexe"	C12H14FeO4	456	901	9.23%	97286-56-1	 w9n11	402432	met_296	27636	34501	31349	6437	500	3882	5288	4201	4733	5203	5085	500	2547	3764	500	5582	3787	7790	14.7542612	15.07435056	14.9361318	12.65217275	8.965784285	11.9225844	12.36850646	12.03651707	12.20853921	12.34512799	12.31203206	8.965784285	11.31458324	11.87805091	8.965784285	12.44656641	11.88683971	12.92740761	met296	11.74025974	0.068020556	-0.400521955	0.316625563	0.00048467	-0.410846675	-0.28956474	0.004438101	11.18018048	14.92158119	12.20452091	11.20764811	10.71947281	12.42027124	0	0	0	1	0	1	12.29469885	0.909349681	0.120088408	0	0	0	0	C17H14S	4.304861732	black	0.672531718	0.676621622	0.670092419	0.669623412	0.665167259	0.610561029	0.622909201	0.600222191	0.507294973	-0.952450498	-0.89416719	0.609479758	0.615946093	-0.902007961	0.594722473	0.744832669	0.715998985	0.728772031
21629	0.999329	136	12811	42.993999	185.083221	-1647	" Pyrano[3,4-b]indol-3-one"	C11H7NO2	515	873	23.50%	4375-21-7	 w9n11	143725	 Tributyl ester of 3-acetyl-citric acid	C20H34O8	503	943	15.70%		 w9n11	678959	" 9-Methyl-9-phenyl-4,5-(1',3'-butadiene-1',4'-diyl)-5H,7H-1,2,4-triazolo[1,5-c]-(1,3)-benzoxazepin-7-one"	C18H15N3O2	499	872	13.20%		 w9n11	478924	met_406	27636	34501	31349	6437	500	3882	5288	4201	4733	5203	5085	500	2547	3764	500	5582	3787	7790	14.7542612	15.07435056	14.9361318	12.65217275	8.965784285	11.9225844	12.36850646	12.03651707	12.20853921	12.34512799	12.31203206	8.965784285	11.31458324	11.87805091	8.965784285	12.44656641	11.88683971	12.92740761	met406	11.74025974	0.068020556	-0.400521955	0.316625563	0.00048467	-0.410846675	-0.28956474	0.004438101	11.18018048	14.92158119	12.20452091	11.20764811	10.71947281	12.42027124	0	0	0	1	0	1	12.29469885	0.909349681	0.120088408	0	0	0	0	C11H7NO2	4.304861732	black	-1.418631617	0.364292564	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16178	1	17	8847	29.694	71.049126	-871	 17-Acetoxy-16?-ent-kauran-19-ioc acid	C22H34O4	577	826	30.70%		 w9n11	612186	 (3-Fluoropyridin-2-yl)-[5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazol-4-yl]methanone	C17H14FN3O3	575	915	28.30%		 w9n11	534530	 Ethyl 2-[2'-(phenylcarbamoy)phenoxy]-butanoate	C19H21NO4	559	889	16.30%		 w9n11	535203	met_268	15207	9260	9628	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.89244795	13.17679648	13.23302043	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met268	15.65367965	0.015738588	-1.01630962	-0.089420662	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.43408828	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.859445085	0.909359929	0.048467697	0	0	1	1	C22H34O4	2.39270984	black	-0.222740308	-0.248046387	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	0.110791908	-0.494217471	0.050664751	-0.91438692	-0.015669419	0.098675911	-0.914764625	-0.824911786	-0.944790729	-0.967098111
47096	1	12	5820	19.538	73.029816	-623	 N-Ethyl-4-trimethylsilylmethylbenzenesulfonamide	C12H21NO2SSi	749	868	36.60%		 w9n11	383814	" 7-Chloro-4-phenyl-1,2,3,4-tetrahydronaphth-1-one oxime"	C16H14ClNO	714	844	9.18%		 w9n11	384585	" 10-Hydroxy-5-trimethylsilyl-8,8a,9,10-tetrahydrophenanthrene-6(7H)-one"	C17H22O2Si	704	817	6.48%		 w9n11	427573	met_1035	129254	26343	500	45801	500	26566	36456	30428	37020	32521	44903	22628	18768	64337	500	51385	33241	26078	16.9798494	14.68513203	8.965784285	15.48309148	8.965784285	14.6972934	15.15386866	14.89311189	15.17601727	14.989084	15.45452422	14.46582146	14.1959873	15.97336105	8.965784285	15.64905966	15.02067616	14.67054561	met1035	4.675324675	0.586076726	0.11896568	-0.06411426	0.80475889	0.250907881	0.781245302	0.749013113	13.04872305	13.54358857	15.07433261	14.96980989	13.04504421	15.11342714	0	0	0	1	0	1	14.34924048	0.909366811	0.618003085	0	0	0	0	C12H21NO2SSi	3.737834783	black	0.799997528	0.274556995	-1.266897303	0.784918198	-1.021077498	0.59305634	0.834342231	0.754117937	0.825816502	0.76214267	0.909875382	0.671717854	0.565399176	1.102089092	-0.914764625	0.918547685	0.726288295	0.60220336
32090	1	13	5271	17.695999	60.020767	-388	 Hexanoic acid (CAS)	C6H12O2	802	956	61.60%	142-62-1	 w9n11	22044	 Hexanoic acid (CAS)	C6H12O2	789	940	61.60%	142-62-1	 w9n11	22045	 Hexanoic acid (CAS)	C6H12O2	788	939	61.60%	142-62-1	 w9n11	22043	met_765	43959	29820	32589	13709	40014	500	10317	9009	9969	19907	10464	16413	5486	18488	20342	17071	15326	10394	15.42387095	14.86399264	14.99209746	13.74283572	15.28821723	8.965784285	13.3327359	13.13715126	13.28323308	14.2809882	13.35314683	14.00255134	12.42153891	14.17430154	14.31217391	14.05925995	13.90369359	13.34346334	met765	8	0.238103306	0.017616611	0.364826952	0.293677655	0.420671344	0.4747774	0.377409021	12.66561241	15.09332035	13.25104008	13.87889546	13.63600479	13.76880563	0	0	0	0	0	0	13.92561326	0.909519184	0.268020751	0	0	0	0	C6H12O2	3.391770479	black	0.096220434	-0.016121186	-0.003447193	-1.031289174	-1.021077498	-0.996562187	-0.250306334	-0.333447462	-0.252980768	0.007535829	-0.246369382	-0.253192829	-0.912222436	-0.902007961	-0.914764625	-0.214877832	-0.138718904	-0.326783294
21460	1	145	12473	41.860001	113.097366	-1647	 7-Tridecanone (CAS)	C13H26O	543	724	16.10%	462-18-0	 w9n11	177971	" 5-Oxohexanethioic acid, S-t-butyl ester"	C10H18O2S	525	744	8.31%		 mainlib	90034	" 5-Oxohexanethioic acid, S-t-butyl ester"	C10H18O2S	525	744	8.31%		 w9n11	185773	met_400	617031	205788	195872	500	9128	3501	6649	1759	7811	6936	500	500	500	500	5756	10413	4113	500	19.23498345	17.65079933	17.57955165	8.965784285	13.15608308	11.77355135	12.69892166	10.78053977	12.93129155	12.75988818	8.965784285	8.965784285	8.965784285	8.965784285	12.49085088	13.34609815	12.00597536	8.965784285	met400	9.489177489	0.147878161	-0.365583199	1.204014994	-0.018194074	-0.574477228	-0.560324857	-0.264600074	11.2984729	18.15511148	12.13691766	10.23048558	10.14080648	11.43928593	0	0	1	1	0	2	12.42052143	0.909661721	0.197413702	0	0	0	0	C13H26O	2.701800365	black	-1.418631617	-1.255579027	-0.625475813	0.563461911	0.476186818	-0.996562187	0.868579514	0.944500269	0.848593599	0.680793874	1.019608434	1.085700065	0.787187719	0.719423085	0.895186522	0.695442924	0.753307538	0.797174892
8812	1	57	10151	34.069	121.032692	-714	" 5-hydroxycarbonyltetracyclo[3.3.2.0(1,6)]undecane"	C12H18O2	613	784	69.20%	100020-88-0	 w9n11	166238	 (Z)-Ethyl 2-fluoro-3-phenylpropenoate	C11H11FO2	562	562	13.90%		 w9n11	165026	 Ethyl 3-(1'-oxidopyrimidin-2'-yl)propenoate	C9H10N2O3	554	943	10.40%		 w9n11	164364	met_139	17244	9742	7772	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.07380685	13.25000227	12.92407019	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met139	15.65367965	0.015738588	-1.01630962	-0.094690311	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.41595977	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.855819381	0.909694459	0.048467697	0	0	1	1	C12H18O2	3.55257542	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.582002001	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
40068	1	24	6239	20.944	69.069733	-1051	 (E)-2-(1'-PROPENYL)TOLUENE	C10H12	541	686	34.50%	2077-34-1	 w9n11	39574	" 3-hydroxy-2,2-dimethylnonanitrile"	C11H21NO	492	838	7.09%	138785-89-4	 w9n11	138928	" 1,2-Diazabicyclo[2.2.2]octene-3-one, 2-chloro-"	C6H9ClN2O	481	547	4.86%	97812-34-5	 mainlib	19272	met_895	21356	20500	3881	500	20526	20610	22494	24543	38641	15107	19482	23648	25668	22306	22654	8818	500	10668	14.38235383	14.32333629	11.92221272	8.965784285	14.32516489	14.33105688	14.45725261	14.58302399	15.23784481	13.88292957	14.24985417	14.52943055	14.64768327	14.44514421	14.46747819	13.10623576	8.965784285	13.38100211	met895	13.95670996	0.030123494	-0.0200141	-0.06302801	0.715459455	0.670899444	0.570757045	-0.161633186	12.54066869	13.54263428	14.7593738	14.2207381	14.52010189	11.81767405	0	0	0	0	1	1	13.77210442	0.910584781	0.06903566	0	0	1	1	C10H12	3.297829116	black	1.561685236	1.632010555	1.704870255	1.23268192	1.069435897	1.258098158	1.468096277	1.486725066	1.405756329	1.215806867	1.578840918	1.098610191	1.389087733	1.338702741	1.473839527	1.452332208	1.340684089	1.351814872
38010	1	14	9231	30.982	102.03215	-431	" 1,4,7,10-Tetraoxacyclododecan-2-one"	C8H14O5	610	795	78.60%	77055-61-9	 w9n11	154131	" 1,4,7,10-Tetraoxacyclododecan-2-one"	C8H14O5	526	654	78.60%	77055-61-9	 mainlib	418	" 1,4,7,10-Tetraoxacyclododecan-2-one"	C8H14O5	526	654	78.60%	77055-61-9	 w9n11	154130	met_863	2566	1705	500	822	500	670	1176	1270	1141	1917	1441	1198	1597	1495	1499	990	996	500	11.32530546	10.73555602	8.965784285	9.682994584	8.965784285	9.388017285	10.19967234	10.31061278	10.15608308	10.90463462	10.49285462	10.22641219	10.6411486	10.54592977	10.54978467	9.951284715	9.960001932	8.965784285	met863	16.81385281	0.009992267	-0.910651818	-0.938138169	-0.555573803	-0.45063898	-0.473661404	-0.767060159	9.345598718	10.34221525	10.22212273	10.54130048	10.57895434	9.625690311	0	0	0	0	0	0	10.26205662	0.910694519	0.048467697	0	0	1	1	C8H14O5	3.2932719	black	1.020589304	0.539115335	0.443224779	0.259054324	0.207445128	0.187733035	-0.929047357	-0.899620229	-0.506030786	-0.952450498	-0.89416719	-0.614921929	-0.912222436	-0.902007961	-0.172602578	-0.937350513	-0.046811402	-0.967098111
12090	1	15	7344	24.651001	77.038467	-163	" 2-(1-methyl-2-anti-hydroxy-2-methyl-4-methyl-3-pentenyl)methylene)-1,3-dithiacyclohexane"	C13H22OS2	715	787	94.90%	106501-39-7	 w9n11	346180	 3-Phenylthiocyclopentanone	C11H12OS	563	700	2.58%	75717-34-9	 w9n11	159442	 Ethyl 2-oxo-1-phenylsulfinyl-8-azabicyclo[3.1.0]hexane-8-carboxylate	C16H19NO4S	486	884	0.31%		 w9n11	519928	met_201	13346	500	7317	500	500	500	500	500	500	500	500	2371	500	500	500	500	2518	500	13.70411979	8.965784285	12.83703654	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.21127995	8.965784285	8.965784285	8.965784285	8.965784285	11.29806257	8.965784285	met201	6.683982684	0.351063207	-1.01630962	-0.518905506	-0.907767027	-0.909665007	-0.704482304	-0.735185982	8.965784285	11.83564687	8.965784285	9.714282839	8.965784285	9.743210379	0	0	0	0	0	0	9.844941732	0.910699578	0.382464841	0	0	0	0	C13H22OS2	3.125165871	black	-0.419365573	-0.429932524	-0.599356462	-0.407055779	-1.021077498	-0.593250443	-0.285190062	-0.899620229	-0.894633495	-0.274751788	-0.89416719	-0.590534212	-0.232796261	-0.618086093	-0.227653537	-0.201507241	-0.944790729	-0.967098111
10677	0.969893	94	11130	37.354	163.112289	101	" Ethyl 3-bromo-4,7-dimethoxyindole-2-carboxylate"	C13H14BrNO4	828	854	35.30%		 w9n11	534077	" Ethyl 7-bromo-4,6-dimethoxyindole-2-carboxylate"	C13H14BrNO4	827	853	33.90%		 w9n11	534075	" Ethyl 3-bromo-4,6-dimethoxyindole-2-carboxylate"	C13H14BrNO4	819	845	25.30%		 w9n11	534076	met_170	9673	6768	7010	500	3540	3505	2191	2414	1920	4612	2962	2120	3446	3329	2481	6120	4533	5220	13.23974768	12.72451385	12.77519873	8.965784285	11.78953364	11.77519873	11.09737377	11.23720996	10.9068906	12.1711768	11.53235593	11.04984855	11.75070699	11.70087316	11.27670602	12.57931594	12.14625045	12.34983409	met170	15.29004329	0.018116902	-0.492993886	-0.232269768	-0.31479504	-0.166927766	-0.177992645	-0.012370106	10.84350555	12.91315342	11.08049144	11.58446042	11.57609539	12.35846682	0	0	0	0	0	0	11.9025335	0.911024998	0.051276037	0	0	1	1	C13H14BrNO4	4.36666191	black	0.39964972	-1.255579027	0.29847755	-0.84687643	0.051434853	0.072609683	0.048159854	-0.899620229	-0.894633495	0.352294555	-0.89416719	0.026696015	-0.045367733	-0.902007961	-0.009595734	0.122150827	-0.944790729	-0.967098111
25477	1	65	13873	46.556999	121.066498	-830	 3(5)-(4'-Methoxyphenyl)- 4-nitroso-5(3)-phenylaminopyrazole	C16H14N4O2	607	734	68.20%		 w9n11	448195	 3-Hydroxyphenylmethyl-4-benzoylthiophene	C18H14O2S	578	696	19.30%		 w9n11	448971	" 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane isomer"	C15H21NO5	530	530	4.00%		 w9n11	451013	met_494	32293	500	500	500	500	500	500	500	500	500	500	6778	4822	500	500	500	500	500	14.97893385	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.72664392	12.23541594	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met494	8.935064935	0.177263043	-1.01630962	-0.758805366	-0.907767027	-0.601756093	-0.558815044	-0.949746451	8.965784285	10.97016747	8.965784285	10.21940416	10.0556615	8.965784285	0	0	0	0	0	0	9.835360342	0.911586762	0.204854093	0	0	0	0	C16H14N4O2	2.600393079	black	-0.675485501	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28396	1	30	12948	43.452999	123.045494	-937	 2-[1-Chloro-1-(4-nitrophenyl)methyl]-2-cyclohexen-1-one	C13H12ClNO3	503	601	75.20%		 w9n11	366120	" (3a?,4?,8a?)-(+-)-3,3a,4,5,8,8a-Hexahydro-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-1-(2H)-azulenone"	C18H22O3	453	453	15.30%		 w9n11	427840	 tert-butyl exo-3-(5-chloro-2-hydroxyphenyl)bicyclo[2.2.1]heptane-endo-2-carboxylate	C18H23ClO3	405	543	3.17%	110614-32-9	 w9n11	522638	met_600	95631	107516	70882	7435	4015	500	500	5970	3987	9684	5263	500	4069	4141	500	8904	500	7298	16.54519074	16.71419184	16.11313169	12.86011703	11.97118427	8.965784285	8.965784285	12.54351522	11.96108789	13.24138736	12.36166968	8.965784285	11.99045857	12.01576349	8.965784285	13.12023788	8.965784285	12.83328544	met600	9.142857143	0.165701856	-0.374014794	0.736838159	-0.298434275	-0.334069763	-0.199921449	-0.2105602	11.26569519	16.45750476	11.1567958	11.52294711	10.99066878	11.6397692	0	1	0	1	0	2	12.35353713	0.911940854	0.197886007	0	0	0	0	C13H12ClNO3	2.83169164	black	0.875892569	0.843616537	0.791620195	-0.348990203	0.912071901	-0.996562187	-0.304527953	-0.145696178	-0.894633495	0.86025515	-0.89416719	0.947290437	-0.912222436	1.010456725	0.903804097	0.728769397	-0.944790729	-0.967098111
279	1	20	1787	6.007	86.03569	-907	" 2-{[(4,5-Dimethyl-2-methylene-4-hexenyl)oxy]methyl}-4,5-dimethyl-1,4-hexadiene"	C18H30O	595	749	53.90%		 w9n11	359706	" 1-(2',6'-Dimethylphenoxy)-2-phenyl-1-(deuteriooxy)ethane"	C16H17DO2	575	575	24.50%		 w9n11	302514	 (endo)-3-Methylene-2-[2'-methylpropyl-2'-sulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene	C11H16O3S	528	798	5.13%		 w9n11	260014	met_5	7230	5167	6619	500	500	1583	500	500	500	2868	500	3556	1607	500	8615	500	500	500	12.81977993	12.33511117	12.69239756	8.965784285	8.965784285	10.62844554	8.965784285	8.965784285	8.965784285	11.48582931	8.965784285	11.79603961	10.65015421	8.965784285	13.07263508	8.965784285	8.965784285	8.965784285	met5	13.57575758	0.034751393	-0.862598088	-0.313398515	-0.907767027	-0.360536067	-0.409152398	-0.949746451	9.520004703	12.61576289	8.965784285	10.74921773	10.89619119	8.965784285	0	1	0	0	1	2	10.43854808	0.91200468	0.074447649	0	0	1	1	C18H30O	14.322572	black	0.142832608	0.263303051	0.312866413	0.479298637	0.386257309	0.306537629	0.371676986	0.336999347	0.296162753	0.594495408	0.311832058	0.204615038	-0.912222436	0.236396425	0.247238855	0.425792036	0.292600763	0.285570212
25974	0.997113	28	14205	47.671001	121.069038	110	" 1-(2-(4,4-dimethylcyclohexanon-3-yl)-1-methoxyethyl-2-(2-hydroxyethenyl)-3,4-dimethoxy-4-(dimethyl)methylbenzene"	C23H36O5	768	839	98.10%	118088-46-3	 w9n11	664546	" 2,3-Dihydro-5-hydroxy-3-(2-methoxyphenyl)benzofuran-2-carboxaldehyde N,N-dimethylhydrazone"	C18H20N2O3	553	619	0.98%	127280-14-2	 w9n11	497117	" 3-(Methoxycarbonyl)tricyclo[4.3.1.0(3,7)]dec-8-en-2-one"	C14H20O4	544	623	0.71%	97254-04-1	 w9n11	329350	met_521	29577	500	7150	500	500	500	500	500	500	500	500	4706	500	500	500	500	500	500	14.85218811	8.965784285	12.80372753	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.20028561	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met521	8.987012987	0.17430977	-1.01630962	-0.416037377	-0.907767027	-0.909665007	-0.609412244	-0.949746451	8.965784285	12.20723331	8.965784285	10.04395139	8.965784285	8.965784285	0	0	0	0	0	0	9.82970751	0.912110994	0.203440893	0	0	0	0	C23H36O5	2.539678955	black	0.647675279	0.254499151	-0.199278318	0.454321438	-1.021077498	0.461664684	0.506431998	0.692468796	0.818736612	0.404348658	0.482143025	0.544384063	0.637158392	0.717538115	0.640835057	-0.937350513	-0.944790729	0.257314486
7074	0.979658	55	10081	33.834	72.044777	-387	 1-methyl 4-ethyl citraconate	C8H12O4	668	823	84.50%	106487-42-7	 w9n11	112525	 1-ethyl 4-methyl citraconate	C8H12O4	594	740	11.20%	58720-93-7	 w9n11	112524	" Thiophene, 2,3-dimethyl- (CAS)"	C6H8S	495	732	0.85%	632-16-6	 w9n11	17748	met_91	14529	9156	7084	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.82664779	13.16050175	12.7903485	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met91	15.65367965	0.015738588	-1.01630962	-0.137830115	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.25916601	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.82446063	0.912598118	0.048467697	0	0	1	1	C8H12O4	2.129360318	black	1.975053296	1.999653147	2.123046815	1.037126078	1.301637627	1.059409041	1.271139868	0.987883475	0.980300367	1.051261458	1.166585785	0.977314735	0.965684162	1.148822674	1.359650053	1.018712453	1.158268038	0.954329139
14416	0.942235	74	14070	47.218002	121.069099	-1090	" 3-Cyano-4-hydroxypyridazo[1,6-a]quinolinium inner salt"	C13H7N3O	488	820	63.90%		 w9n11	239985	" Dimethyl ester of 6-acetoxy-1-hydroxy-3-oxobicyclo[3.2.1]octan-2,4-dicarboxylic acid"	C14H18O8	460	676	18.50%	82031-41-2	 w9n11	501298	" (1R*,2S*,5S*)-2-[(Phenylsilyl)methyl]-1-(trimethylsiloxy)bicyclo[4.3.0]nonane"	C19H32OSi2	419	671	4.21%		 w9n11	547379	met_242	30491	500	7653	500	500	500	500	500	500	500	500	3910	500	500	500	500	500	500	14.89609585	8.965784285	12.90180968	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.93295289	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met242	8.987012987	0.17430977	-1.01630962	-0.402926886	-0.907767027	-0.909665007	-0.635110112	-0.949746451	8.965784285	12.25456327	8.965784285	9.954840487	8.965784285	8.965784285	0	0	0	0	0	0	9.821351323	0.912887035	0.203440893	0	0	0	0	C13H7N3O	2.564045361	black	-0.697321572	-0.640603326	-0.928776168	0.446393103	0.085003881	0.114224979	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
44913	1	15	9989	33.525002	191.143326	-105	" 3-[(1-Methyl-1H-pyrrol-2-yl)methylene]-2,4(3H,5H)-furandione"	C10H9NO3	974	974	16.70%	87289-77-8	 w9n11	157177	" 3-(2-Oxocyclohexylcarboxamido)-2,3-dihydro-1H,5H-[1]-benzopyran"	C10H9NO3	974	974	16.70%	41470-88-6	 w9n11	157196	 2-Amino-3-cyano-4-(2'-furyl)-4-thioxobut-2-ene	C9H8N2OS	964	964	11.80%		 w9n11	158830	met_982	86845	99158	132187	49065	35642	45191	37084	32799	42958	325524	198009	96768	290194	146351	335335	98022	84941	276102	16.40615517	16.59744155	17.01222078	15.58240664	15.12129067	15.46374786	15.17850925	15.00136421	15.39063921	18.31240439	17.59520648	16.56224242	18.14665817	17.15907308	18.35524354	16.58081796	16.37417347	18.07484181	met982	15.86147186	0.014517136	0.773645927	0.796634131	0.836986251	1.628800707	1.496495595	1.271935498	15.38914839	16.67193917	15.19017089	17.4899511	17.8869916	17.00994442	0	1	0	0	0	1	16.84979943	0.913313446	0.048467697	0	0	1	1	C10H9NO3	5.701515723	black	0.113979877	0.140782088	0.173053969	0.52831766	0.457179315	0.481117247	0.63269353	0.600842161	0.562534382	1.075479116	0.656808908	0.67149716	0.648313525	0.56031635	0.547335587	0.682626548	0.556793157	0.514815454
7770	1	32	11063	37.129002	97.098236	-1709	" Acetic acid, 1-methyl-4-oxo-bicyclo[3.1.0]hex-6-ylmethyl ester"	C10H14O3	491	498	7.92%		 mainlib	9436	" Acetic acid, 1-methyl-4-oxo-bicyclo[3.1.0]hex-6-ylmethyl ester"	C10H14O3	491	498	7.92%		 w9n11	135931	" 9H-Pyrido[3,4-b]indole, 1-methyl- (CAS)"	C10H14O3	491	498	7.92%	486-84-0	 w9n11	137145	met_114	7042	8712	5503	500	500	500	500	500	500	500	500	500	500	500	500	500	1218	500	12.78176951	13.08878824	12.42600261	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.25029842	8.965784285	met114	13.09090909	0.041614805	-1.01630962	-0.274297685	-0.907767027	-0.909665007	-0.920334869	-0.831576181	8.965784285	12.76552012	8.965784285	8.965784285	8.965784285	9.393955662	0	0	0	0	0	0	9.811365728	0.913816133	0.084794076	0	0	1	1	C10H14O3	2.615158792	black	0.651601487	-0.068207946	0.220472152	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10541	1	48	10270	34.468002	121.034142	-117	 (17R)-17-Desphenyl-17-cyclohexyl-5-O-(4'-methoxybenzyl)-3-O-methyl-17-(3'-thienyl)soraphen	C36H52O9S	682	774	94.40%		 w9n11	807770	" ?,?,2,4,6-Pentamethyl-3-cyclohexene-1-methanol"	C12H22O	429	727	0.94%	78424-26-7	 w9n11	137272	 10-Undecenal	C11H20O	406	493	0.34%	112-45-8	 replib	4677	met_165	15980	9251	5317	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.96397979	13.17539361	12.37639675	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met165	15.65367965	0.015738588	-1.01630962	-0.162060681	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	13.17192338	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.807012104	0.914221803	0.048467697	0	0	1	1	C36H52O9S	3.511492833	black	-0.151190034	-0.023915731	-0.012392584	-1.031289174	-1.021077498	-0.185465583	-0.131640824	-0.899620229	-0.258964304	-0.952450498	-0.182900631	-0.91438692	-0.11469539	-0.902007961	-0.140151991	-0.937350513	-0.944790729	-0.967098111
34913	1	39	7572	25.415998	55.018147	-1562	 3-ISOBUTYL-1-METHYL-CYCLOPENTANONE	C10H18O	589	652	8.95%	69770-96-3	 w9n11	75859	" 6,7-Epoxy-4,4-dimethylhept-1-ene"	C9H16O	584	819	7.22%		 w9n11	51244	 trans-2-Undecenal	C11H20O	573	664	4.95%	53448-07-0	 w9n11	105085	met_823	35545	26236	20271	5497	14027	500	3331	4245	5224	9577	7014	9932	4870	10930	8759	7510	4298	500	15.11735901	14.67926016	14.30712964	12.42442876	13.77591887	8.965784285	11.70173964	12.05154884	12.35093918	13.22535809	12.77602172	13.27786855	12.24970606	13.41600578	13.09655045	12.87459719	12.06944977	8.965784285	met823	10.83982684	0.093454727	-0.246020372	0.256805437	-0.048302599	0.21661119	0.251465233	-0.302404835	11.72204397	14.7012496	12.03474255	13.09308278	12.9207541	11.30327708	0	0	0	0	1	1	12.81062122	0.915025413	0.142884237	0	0	0	0	C10H18O	2.164705356	black	2.387444438	2.401232227	2.537687804	2.615668282	2.524731073	2.563919145	2.864824477	2.776736588	2.701315502	2.298356638	2.597939966	2.703617557	2.764854443	2.821266323	2.768135732	2.705866529	2.651139475	2.606496105
16140	1	25	8731	29.305	105.035042	-1774	" 1,3-dibenzoyl-carbamide"	C15H12N2O3	444	657	9.98%	965-04-8	 w9n11	375304	" 5-methyl-3-[2-(nitroxy)ethyl]-2H-1,3-benzoxazin-4-(3H)-one"	C11H12N2O5	434	615	7.05%		 w9n11	328240	" 7-methyl-3-[2-(nitroxy)ethyl]-2H-1,3-benzoxazin-4-(3H)-one"	C11H12N2O5	430	602	5.95%		 w9n11	328238	met_267	8514	9346	5527	500	500	1334	500	500	1931	500	2536	500	2635	1521	500	500	500	500	13.05562137	13.19013332	12.4322809	8.965784285	8.965784285	10.38154295	8.965784285	8.965784285	10.91513245	8.965784285	11.30833903	8.965784285	11.36358725	10.57080444	8.965784285	8.965784285	8.965784285	8.965784285	met267	11.11688312	0.084830498	-0.885424009	-0.239408765	-0.72775467	-0.53085167	-0.703237326	-0.949746451	9.43770384	12.89267853	9.615567006	9.746635866	10.30005866	8.965784285	0	0	0	0	1	1	10.30414487	0.915913349	0.137896733	0	0	0	0	C15H12N2O3	3.584202082	black	-0.379891318	-0.166829886	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25987	0.999329	53	14701	49.335003	81.069855	-1374	" 2,8-dibromo-1,8-nonadiene"	C9H14Br2	445	733	61.80%		 w9n11	407715	 1-(o-methylaminophenyl)-3-pentanol	C12H19NO	414	613	16.80%	111396-27-1	 w9n11	163063	" rel-(1R,3R,4R)-4-Hydroxy-8-methoxy-1,3-dimethylisochromane"	C12H16O3	383	480	4.59%		 w9n11	203920	met_524	26311	500	500	500	500	500	4160	500	500	5829	500	500	500	500	500	500	500	500	14.68337846	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.02236781	8.965784285	8.965784285	12.50903269	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met524	10.71861472	0.097472121	-1.01630962	-0.786079406	-0.617426902	-0.909665007	-0.584127708	-0.949746451	8.965784285	10.87164901	9.984645461	10.14686709	8.965784285	8.965784285	0	0	0	0	0	0	9.786946025	0.916096223	0.146749694	0	0	0	0	C9H14Br2	1.643252256	black	-0.705275339	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.504740156
27846	0.987996	65	13274	44.547001	121.067139	-295	" 8-Nitro-4-phenyl-1H-1,5-benzodiazepin-2(3H)-one"	C15H11N3O3	618	849	48.10%		 w9n11	412115	" 4-(4-Nitrophenyl)-1H-1,5-benzodiazepin-2(3H)-one"	C15H11N3O3	618	849	48.10%		 w9n11	412116	" 10-Acetylamino-9-hydroxy-1,4-anthraquinone"	C16H11NO4	498	684	2.52%		 w9n11	412356	met_580	32474	500	500	500	500	500	500	500	500	500	500	4829	3980	500	500	500	500	500	14.98699748	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.23750875	11.95855272	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met580	8.935064935	0.177263043	-1.01630962	-0.758061249	-0.907767027	-0.627828955	-0.605834098	-0.949746451	8.965784285	10.97285535	8.965784285	10.05635911	9.963373762	8.965784285	0	0	0	0	0	0	9.784831357	0.916294207	0.204854093	0	0	0	0	C15H11N3O3	2.717739383	black	0.271478761	0.32855944	0.150389175	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.052402597	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
27216	0.995741	128	12075	40.523998	149.02623	-788	" 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione"	C17H24O3	548	579	45.40%	82304-66-3	 replib	29000	" 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione"	C17H24O3	529	620	45.40%	82304-66-3	 mainlib	27271	" 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione"	C17H24O3	529	620	45.40%	82304-66-3	 w9n11	399038	met_560	94351	70781	71963	500	4543	500	500	500	1572	500	500	500	500	500	6417	500	2611	500	16.52575019	16.11107452	16.13496771	8.965784285	12.14942959	8.965784285	8.965784285	8.965784285	10.6183855	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.64768327	8.965784285	11.35038674	8.965784285	met560	9.281385281	0.158360603	-0.719126588	0.683275539	-0.755157736	-0.559564516	-0.920334869	-0.730372363	10.02699939	16.25726414	9.516651357	8.965784285	10.19308395	9.760651771	0	1	1	0	1	3	10.9386871	0.916654741	0.197886007	0	0	0	0	C17H24O3	3.677480934	black	0.964326265	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
2605	1	12	4653	15.622	83.085503	-814	" 2-Methoxy-1,4-pentadiene"	C6H10O	639	926	34.50%		 w9n11	9437	 1-Acetyl-2-methylcyclopropane	C6H10O	592	906	7.20%		 w9n11	9455	" Ethanone, 1-(2-methylcyclopropyl)- (CAS)"	C6H10O	585	884	5.52%	930-56-3	 w9n11	9171	met_52	88270	25009	7226	20126	500	19130	16420	26107	36370	13608	15458	16662	22381	25333	21906	500	500	10936	16.42963558	14.61015975	12.81898154	14.29677285	8.965784285	14.22354925	14.00316651	14.67214906	15.15046131	13.73216743	13.91606605	14.02427396	14.44998688	14.62873031	14.41903845	8.965784285	8.965784285	13.41679753	met52	12.22510823	0.057131254	-0.035030459	0.234298704	0.672545802	0.665177188	0.476958582	-0.541608919	12.4953688	14.61959229	14.60859229	13.89083581	14.49925188	10.44945537	0	0	0	0	1	1	13.61354553	0.917862931	0.106592564	0	0	0	0	C6H10O	5.318493343	black	0.460761145	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21428	0.947407	90	12612	42.326	119.052681	-740	 3-(5-Bromoindol-3-yl)-N-methylsuccinimide	C13H11BrN2O2	517	659	62.50%		 w9n11	479941	" exo,exo-6,7-Dibromo-3-thiabicyclo[3.2.0]heptane-3,3-dioxide"	C6H8Br2O2S	444	726	8.51%		 w9n11	469103	 (E)1-Fluoro-2-(4'-methoxy)phenyl-1-(triisopropyl)silylethene	C18H29FOSi	442	706	7.85%		 w9n11	486866	met_397	75772	59928	57458	13605	10879	500	10457	500	500	13471	11058	7573	11453	17212	11637	500	20183	8506	16.20937721	15.87094261	15.81022016	13.73184934	13.40925833	8.965784285	13.3521814	8.965784285	8.965784285	13.71756933	13.43280286	12.88664921	13.48343793	14.07112712	13.50643156	8.965784285	14.30085301	13.05426514	met397	11.03030303	0.087444383	-0.15879869	0.602672746	-0.491109974	0.434221687	0.321430381	-0.084046048	12.03563065	15.96351332	10.42791666	13.3456738	13.68699887	12.10696748	0	1	0	0	0	1	13.10621403	0.918314826	0.137896733	0	0	0	0	C13H11BrN2O2	2.812755304	black	-0.519805617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
33448	1	13	1307	4.396	72.998245	-168	" 2,2,5,5-Tetradeuteriomethoxycyclohexane"	C7H10D4O	884	920	28.70%		 w9n11	20888	" Thiocyanic acid, methyl ester (CAS)"	C2H3NS	879	893	23.10%	556-64-9	 w9n11	2230	" Thiocyanic acid, methyl ester"	C2H3NS	875	889	23.10%	556-64-9	 w9n11	2229	met_806	16283	13327	14274	11124	12288	16107	30584	26653	24947	41815	61180	46859	24264	20581	27000	52922	51258	55698	13.99107891	13.70206444	13.80110206	13.44138803	13.5849625	13.97540019	14.90048948	14.70201031	14.60657871	15.35173294	15.90077249	15.51603855	14.56652978	14.32902546	14.72067179	15.69157996	15.64548957	15.7653379	met806	18.7012987	0.004698991	0.293755808	0.018990698	0.710333455	0.676262831	0.957966294	0.910816803	13.66725024	13.83141513	14.7363595	15.58951466	14.53874234	15.70080248	0	0	0	0	0	0	14.87936682	0.918537086	0.048467697	0	0	1	1	C7H10D4O	16.60560623	black	0.443184481	0.538228395	0.514319351	0.725393464	0.901580492	0.770765656	0.885960227	0.828225453	0.812445502	0.858101502	0.865557651	0.834347364	0.927083446	1.017294508	0.990741661	1.3681421	0.985968176	0.866881914
8617	1	29	8872	29.778002	92.06134	-760	" Benzene, decyl- (CAS)"	C16H26	574	968	40.30%	104-72-3	 w9n11	232633	" (1?,4?,6?)- and (1?,4?,6?)-Bicyclo[4.1.0]hept-2-en-4-ol"	C7H10O	556	823	20.80%	71623-17-1	 w9n11	16352	" ?,?-Diphenylhexane"	C18H20	495	876	3.61%		 w9n11	285348	met_133	10246	7730	5865	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.32277318	12.9162527	12.51791539	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met133	15.65367965	0.015738588	-1.01630962	-0.23127119	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.91898042	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.756423512	0.918962187	0.048467697	0	0	1	1	C16H26	3.091588885	black	-0.117076466	-0.196294006	-0.156708927	-1.031289174	-1.021077498	-0.996562187	-0.110110192	-0.899620229	-0.894633495	0.041978616	-0.105592404	-0.076984179	-0.169746777	-0.18491254	-0.914764625	-0.937350513	-0.060744842	-0.967098111
43408	0.970456	35	7239	24.299	342.018463	-426	 2-hydroxygarvin B	C21H20O7	677	718	84.10%	109894-12-4	 w9n11	650681	" 2-Methyl-3-( p-chlorocinnamoyl)quinoxaline-1,4-dioxide"	C18H13ClN2O3	593	606	7.90%		 w9n11	564566	" 3-Formyl-N-methyl-9-[phenylethynyl]dibenzo[2,3-a : 5,6-a'] (1,4)-thiazine"	C22H15NOS	568	568	2.41%		 w9n11	568046	met_950	5446	500	5175	500	4874	9368	7144	8023	9404	500	11348	9173	11523	7071	6120	9371	10722	8924	12.41098127	8.965784285	12.33734315	8.965784285	12.25089054	13.19352536	12.80251637	12.96992608	13.19905882	8.965784285	13.47015044	13.16317792	13.49222875	12.78769854	12.57931594	13.19398729	13.38828642	13.1234748	met950	10.63203463	0.100436637	-0.31880469	-0.68438776	0.21998779	0.224543699	-0.099407781	0.229728276	11.47006673	11.23803623	12.99050042	11.86637088	12.95308108	13.2352495	1	0	0	0	0	1	12.45664762	0.920798844	0.149346111	0	0	0	0	C21H20O7	14.0754131	black	0.332520402	0.450991087	0.446855877	0.385865354	0.48547217	0.580868461	0.71482103	0.70552941	0.677529814	0.311257411	0.520683926	0.484461357	0.611257486	0.742899243	0.717334354	0.497565858	0.50271548	0.696364599
9404	1	9	4560	15.31	110.075333	-752	" 2,3-DIMETHYLCYCLOHEXANOL 1"	C8H16O	723	814	22.70%		 w9n11	34563	" 3-[(Acetyloxy)methyl]-trans-1,2-Epoxycyclohexane"	C9H14O3	707	890	13.00%		 w9n11	108422	" 3-[(Acetyloxy)methyl]-cis-1,2-Epoxycyclohexane"	C9H14O3	707	890	13.00%		 w9n11	108423	met_147	3914	2275	3052	500	500	500	500	500	500	1935	500	500	500	500	500	1008	500	889	11.93442804	11.15165083	11.57553925	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.91811785	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.977279923	8.965784285	9.796039609	met147	12.3982684	0.053651338	-1.01630962	-0.603789711	-0.907767027	-0.909665007	-0.735084372	-0.77998745	8.965784285	11.55387271	8.965784285	9.61656214	8.965784285	9.579701272	0	0	0	0	0	0	9.736340938	0.920857676	0.101674914	0	0	0	0	C8H16O	7.189767015	black	-0.867753404	-1.255579027	-0.381463779	-0.438740188	-0.64830687	-0.458827298	-0.199890167	-0.338807793	-0.523330154	-0.277124283	-0.485499728	-0.638249906	-0.640861486	-0.685995433	-0.60320065	-0.536765865	-0.705043387	-0.928551862
16079	1	69	10486	35.193001	56.053577	-1774	" Cyclohexanol, 3-(aminomethyl)-3,5,5-trimethyl-"	C10H21NO	453	477	16.90%	15647-11-7	 mainlib	1131	" Cyclohexanol, 3-(aminomethyl)-3,5,5-trimethyl-"	C10H21NO	453	477	16.90%	15647-11-7	 w9n11	111546	" 3-Aminomethyl-3,5,5-trimethylcyclohexanol, cis-"	C10H21NO	441	507	11.20%	130343-30-5	 mainlib	1283	met_264	6906	7084	7237	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.75363462	12.7903485	12.82117606	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met264	15.65367965	0.015738588	-1.01630962	-0.267011161	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.78838639	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.730304706	0.921428933	0.048467697	0	0	1	1	C10H21NO	1.592747859	black	-0.230535863	-0.225669607	-0.431996167	-0.48083364	-0.451809786	-0.715233495	-0.929047357	-0.758475485	-0.595821149	-0.447945112	-0.89416719	-0.462056371	-0.912222436	-0.432277771	-0.689664404	-0.894100055	-0.523613665	-0.3953011
22654	1	21	13153	44.140999	154.171051	-465	 5-Amino-4-cyano-3-hydroxyethylaminopyrazole	C6H9N5O	527	769	82.40%		 w9n11	101062	" Methyl (3,3-dimethyl-2-norbornyl)oxoacetate"	C12H18O3	420	583	5.47%	78925-01-6	 mainlib	105725	" Methyl (3,3-dimethyl-2-norbornyl)oxoacetate"	C12H18O3	420	583	5.47%	78925-01-6	 w9n11	209391	met_432	84984	47876	39640	1100	3535	2523	1868	11686	6194	5041	500	3340	500	500	500	4465	4205	3823	16.37490363	15.547015	15.27466934	10.10328781	11.7874945	11.30092449	10.86727874	13.51249357	12.59665567	12.29949424	8.965784285	11.70563239	8.965784285	8.965784285	8.965784285	12.12444446	12.03789009	11.90048948	met432	13.93939394	0.030320543	-0.431366047	0.539597792	0.030992911	-0.909665007	-0.340636982	-0.105646539	11.06390227	15.73219599	12.32547599	10.99030364	8.965784285	12.02094134	0	0	1	1	0	2	12.00694025	0.921458926	0.069049304	0	0	1	1	C6H9N5O	3.492695102	black	-1.418631617	-1.255579027	-1.266897303	-0.302308132	-0.265218564	-0.106342486	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30372	1	46	13153	44.140999	154.171051	-1502	 (+-)-(E)-3(2'-Methoxyvinyl)cyclohex-2-enone	C9H14O2	529	921	22.90%		 w9n11	75298	" 2,4-Diamino-5-methoxypyrimidine"	C6H10N4O	527	902	21.10%	54236-98-5	 w9n11	73967	 Methyl 2-(4-trifluoromethylphenyl)-5-nitrobenzoate	C15H10F3NO4	513	675	13.20%		 w9n11	529204	met_686	84984	47876	39640	1100	3535	2523	1868	11686	6194	5041	500	3340	500	500	500	4465	4205	3823	16.37490363	15.547015	15.27466934	10.10328781	11.7874945	11.30092449	10.86727874	13.51249357	12.59665567	12.29949424	8.965784285	11.70563239	8.965784285	8.965784285	8.965784285	12.12444446	12.03789009	11.90048948	met686	13.93939394	0.030320543	-0.431366047	0.539597792	0.030992911	-0.909665007	-0.340636982	-0.105646539	11.06390227	15.73219599	12.32547599	10.99030364	8.965784285	12.02094134	0	0	1	1	0	2	12.00694025	0.921458926	0.069049304	0	0	1	1	C9H14O2	3.492695102	black	-1.418631617	0.1389543	0.23687442	0.145929213	0.164109274	0.133205766	0.266571066	0.243810746	-0.894633495	-0.952450498	0.189046308	0.140340062	0.300935812	0.221277023	-0.914764625	0.121980045	-0.233500687	0.175155146
6089	1	24	7710	25.879	81.061211	-1502	 Sulfuric acid - on Aluminium foil	H2O4S	538	735	21.60%		 w9n11	9727	 3-methyl-1-nitrocyclopentene	C6H9NO2	528	705	15.30%	112683-42-8	 w9n11	32408	 2-methylenecyclopentyl methyl ketone	C8H12O	507	719	6.50%	54683-73-7	 w9n11	29155	met_72	7091	6704	6620	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.79177338	12.71080643	12.6926155	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met72	15.65367965	0.015738588	-1.01630962	-0.282458744	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.73173177	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.718973782	0.922503187	0.048467697	0	0	1	1	H2O4S	3.132316202	black	-1.418631617	-1.255579027	0.366884112	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20964	1	52	14791	49.637001	121.065742	-298	" tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron"	C12H11DFeO4	746	772	85.60%		 w9n11	396967	 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine	C18H19N3	670	688	10.80%	77651-74-2	 w9n11	401578	" 1,1-Dimethylethyl trans-[4-phenyl)-3-pyrrolidinyl)methyl]carbamate"	C16H24N2O2	637	790	2.82%		 w9n11	398786	met_379	25131	500	500	500	500	500	500	500	500	500	500	2900	3976	500	500	500	500	500	14.61718046	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.50183718	11.95710204	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met379	8.96969697	0.175289478	-1.01630962	-0.7921882	-0.907767027	-0.627965568	-0.676551934	-0.949746451	8.965784285	10.84958301	8.965784285	9.811135251	9.962890204	8.965784285	0	0	0	0	0	0	9.711035407	0.923257295	0.203440893	0	0	0	0	C12H11DFeO4	2.439022092	black	0.203543541	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.087112916	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26232	0.964353	37	13994	46.963001	81.069939	-903	 tert-Butyl 4-Bromo-5-(1-hydroxyethyl)-2-furancarboxylate	C11H15BrO4	542	623	47.50%		 w9n11	436027	" dimethyl 4-methyl-4,7-dihydroindan-5,6-dicarboxylate"	C14H18O4	525	919	25.90%	121013-18-1	 w9n11	323480	" 3-Chloro-1,4-diphenylpyrrole"	C16H12ClN	511	674	16.20%		 w9n11	332882	met_541	14794	500	500	500	500	500	2757	500	500	6699	500	500	500	500	500	500	500	500	13.85272456	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.42888355	8.965784285	8.965784285	12.70973004	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met541	11.15151515	0.083805041	-1.01630962	-0.862732679	-0.673801051	-0.909665007	-0.565084198	-0.949746451	8.965784285	10.59476438	9.786817374	10.2137662	8.965784285	8.965784285	0	0	0	0	0	0	9.705383304	0.923794971	0.137896733	0	0	0	0	C11H15BrO4	1.726251246	black	0.875892569	0.843616537	0.791620195	-0.348990203	0.912071901	-0.996562187	-0.304527953	-0.145696178	-0.894633495	0.86025515	-0.89416719	0.947290437	-0.912222436	1.010456725	0.903804097	0.728769397	-0.944790729	-0.967098111
8781	1	72	10099	33.895	168.057114	-1502	" 3-Allyl-2,6-dimethoxy-4-(methoxymethyl)phenyl Trifluoromethanesulfonate"	C14H17F3O6S	521	521	23.90%	128919-98-2	 w9n11	625545	 4-(3'-Chlorophenyl)picoline	C12H10ClN	515	515	18.80%		 w9n11	189107	 2-chlor-6-nitrobenzylamin	C7H7ClN2O2	506	644	13.60%	101252-73-7	 w9n11	144512	met_135	11944	12157	11533	500	500	3796	3478	500	2453	500	2945	500	3538	500	3284	500	500	500	13.54399845	13.56949964	13.49348022	8.965784285	8.965784285	11.89026428	11.76404222	8.965784285	11.26033152	8.965784285	11.52405192	8.965784285	11.78871833	8.965784285	11.68123841	8.965784285	8.965784285	8.965784285	met135	12.76190476	0.046976643	-0.745944085	-0.06249945	-0.430075119	-0.385618447	-0.683246016	-0.949746451	9.940610949	13.53565944	10.66338601	9.818540163	10.81191368	8.965784285	0	0	1	0	1	2	10.75905671	0.923929598	0.091752578	0	0	1	1	C14H17F3O6S	4.958168284	black	-0.212434462	-0.19868333	-0.282695779	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10502	1	38	10099	33.895	168.057114	-630	 DIMER OF 1-HEXENE	C12H24	680	680	72.40%		 w9n11	105627	" 3,5-Dimethoxybenzylic alcohol"	C9H12O3	626	863	14.20%		 w9n11	103654	" Benzene, 1,3,5-trimethoxy- (CAS)"	C9H12O3	614	846	9.44%	621-23-8	 w9n11	103342	met_163	11944	12157	11533	500	500	3796	3478	500	2453	500	2945	500	3538	500	3284	500	500	500	13.54399845	13.56949964	13.49348022	8.965784285	8.965784285	11.89026428	11.76404222	8.965784285	11.26033152	8.965784285	11.52405192	8.965784285	11.78871833	8.965784285	11.68123841	8.965784285	8.965784285	8.965784285	met163	12.76190476	0.046976643	-0.745944085	-0.06249945	-0.430075119	-0.385618447	-0.683246016	-0.949746451	9.940610949	13.53565944	10.66338601	9.818540163	10.81191368	8.965784285	0	0	1	0	1	2	10.75905671	0.923929598	0.091752578	0	0	1	1	C12H24	4.958168284	black	0.714568326	0.632809374	0.714091517	0.686343234	0.684097053	0.783804738	0.639415653	0.686519995	0.659397772	0.888590975	0.719198327	0.683786393	0.82188913	0.718335403	0.703952713	0.912775835	0.812432413	0.776701695
15060	1	41	9274	31.127001	147.044647	-941	 Benzyl mesityl ketone	C17H18O	688	990	23.30%		 w9n11	291344	 ?-Chloro-4-t-butylpropiophenone	C13H17ClO	667	915	9.92%		 w9n11	249558	" 3-Methyl-5,6-dihydro-2-pyrindin-7-one"	C9H9NO	664	841	8.77%		 w9n11	61789	met_249	41255	28481	36537	2282	2417	2303	2311	2316	2171	4891	2341	2092	2217	2916	4085	2896	2575	1992	15.33228136	14.79771218	15.15707056	11.15608308	11.23900176	11.1692987	11.17430154	11.17741954	11.08414401	12.25591375	11.19290922	11.03066714	11.11439305	11.509775	11.99612036	11.49984589	11.33035672	10.96000193	met249	14.06060606	0.028966439	-0.396939029	0.365700745	-0.296679897	-0.176661431	-0.203254494	-0.314790772	11.18812784	15.09568803	11.14528836	11.49316337	11.54009614	11.26340151	0	1	0	0	0	1	12.10752748	0.924063799	0.067236874	0	0	1	1	C17H18O	4.724022305	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	1.014132431	0.937532509	1.197947719	-0.952450498	-0.89416719	-0.91438692	-0.441720556	-0.902007961	-0.555844517	-0.937350513	-0.944790729	-0.967098111
7156	1	20	6385	21.434002	106.037033	-148	" 2,3-Dimethyl-1-cyclopentene-3-carbonitrile"	C8H11N	849	918	72.20%	84883-96-5	 w9n11	26238	 3-cyanoimino-1-(dimethylamino)cyclopropene	C6H7N3	824	891	22.00%		 w9n11	26105	 2-(1-Methyl-2-propenyl)pyrrole	C8H11N	781	845	4.86%		 w9n11	26468	met_93	56508	43672	37979	30267	30886	500	28675	27145	1974	34669	26535	32156	500	40288	35131	30485	500	30254	15.78616751	15.41442098	15.2129143	14.88545806	14.91466542	8.965784285	14.80750587	14.72839886	10.94690627	15.0813586	14.69560893	14.97280034	8.965784285	15.29806257	15.10045702	14.89581193	8.965784285	14.88483828	met93	8.536796537	0.201352475	0.088886659	0.46774069	0.366003163	0.277318365	0.76840236	0.141912576	12.92196926	15.4711676	13.49427033	14.91658929	13.12143463	12.91547816	0	0	0	0	1	1	13.983788	0.924067875	0.230238484	0	0	0	0	C8H11N	4.947141136	black	1.45828808	1.352388128	1.422233487	1.535214539	1.548008854	1.576245163	1.558026036	1.511774001	1.439745802	1.7337776	1.595058037	1.462024284	1.662816802	1.601550315	1.566656673	1.710145419	1.663442475	1.626058947
29523	1	25	13973	46.891998	70.077118	-1709	" Terephthalic acid, 2-ethylhexyl octyl ester"	C24H38O4	501	552	10.30%		 mainlib	213523	" Terephthalic acid, 2-ethylhexyl octyl ester"	C24H38O4	501	552	10.30%		 w9n11	661811	" Terephthalic acid, 4-octyl octyl ester"	C24H38O4	497	535	8.65%		 mainlib	213646	met_641	500	500	500	500	500	500	500	500	500	500	500	2255	500	38701	500	500	500	3011	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.13891172	8.965784285	15.24008322	8.965784285	8.965784285	8.965784285	11.55602699	met641	13.61038961	0.034304404	-1.01630962	-1.313702649	-0.907767027	-0.311536037	-0.711438839	-0.712233056	8.965784285	8.965784285	8.965784285	9.690160096	11.05721726	9.829198521	0	0	0	0	0	0	9.70162889	0.924152468	0.074075645	0	0	1	1	C24H38O4	1.494436599	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	1.670141358	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
9047	1	10	4167	13.992	93.069489	-209	 4-(Cyclopentylamino)-2(1H)-pyrimidinone	C9H13N3O	754	883	78.50%	134419-26-4	 w9n11	128050	" 1H-Pyrrole-2-carboxylic acid, 1,1-dimethyl-2-propenyl ester (CAS)"	C10H13NO2	710	769	17.00%	54576-33-9	 w9n11	128104	 1-(Cyanomethyl)-9b-hydroxyhexahydrobenzo[g]]indene	C11H17NO	661	834	3.49%		 w9n11	128813	met_141	10507	9346	9139	500	639	500	548	500	500	500	500	500	500	500	500	500	500	500	13.35906318	13.19013332	13.1578206	8.965784285	9.319672121	8.965784285	9.098032083	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met141	17.6969697	0.007035831	-0.98327533	-0.144397677	-0.895205014	-0.909665007	-0.920334869	-0.949746451	9.083746897	13.23567237	9.009866884	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.828578421	0.924217777	0.048467697	0	0	1	1	C9H13N3O	6.651621569	black	-0.029361895	0.109569826	-0.395494041	0.342597039	0.39479985	0.398391949	0.51024502	0.569134828	0.698439476	0.322939068	0.545121536	0.541477446	0.567284195	0.604925758	0.590922406	0.148205802	-0.944790729	0.195429103
16315	0.998181	46	11083	37.195999	98.984634	-130	" (+,-)-6,7,8,14-tetradehydro-4,5?-epoxy-3,6-dimethoxymorphinan-17-carboxylic acid methyl ester"	C20H21NO5	672	672	89.50%	113948-35-9	 w9n11	597555	" (+-)1?-(2'-HYDROXY-2'-METHOXYCARBONYL-ETHYL)-1?-ETHYL-1,2,3,4,6,7,12,12B?-OCTAHYDRO-INDOLE[2,3-A]QUINOLIZINE"	C21H28N2O3	418	515	0.89%	65634-79-9	 w9n11	599851	" 2-Octen-1-ol, 3,7-dimethyl-, isobutyrate, (Z)-"	C14H26O2	414	454	0.75%		 mainlib	24447	met_269	26906	9529	32983	500	1503	500	500	500	504	500	500	500	500	729	2957	677	500	500	14.71564031	13.21810911	15.00943501	8.965784285	10.55362929	8.965784285	8.965784285	8.965784285	8.977279923	8.965784285	8.965784285	8.965784285	8.965784285	9.509775004	11.52991853	9.403012024	8.965784285	8.965784285	met269	10.32034632	0.111793734	-0.868089404	0.154294093	-0.906705463	-0.6139907	-0.920334869	-0.90927477	9.495065954	14.31439481	8.969616164	8.965784285	10.00182594	9.111526864	0	1	1	0	1	3	10.27262961	0.924307243	0.161149479	0	0	0	0	C20H21NO5	2.661163476	black	-0.286393279	-0.125410183	-0.306422832	-1.031289174	-1.021077498	-0.603905356	-0.929047357	-0.899620229	-0.354596423	-0.952450498	-0.242874561	-0.91438692	-0.234802178	-0.442988208	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26037	1	54	14851	49.838001	121.065613	-639	" 2-r-Acetoxymethyl-1,3,3-trimethyl-4-t-(4-hydroxy-3-methyl-2-E-buten-1-yl)-1-t-cyclohexanol"	C17H30O4	595	754	67.10%	128806-63-3	 w9n11	459835	" (trans)-6-[1'-(Methoxymethyl)oxybutyl]-1,3-dimethylindan-5-carbaldehyde"	C18H26O3	516	658	7.65%		 w9n11	438445	" 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline"	C11H10Cl3NO	516	516	7.65%		 w9n11	400104	met_532	25131	500	500	500	500	500	500	500	500	500	500	2442	4062	500	500	500	500	500	14.61718046	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.25384748	11.98797452	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met532	8.96969697	0.175289478	-1.01630962	-0.7921882	-0.907767027	-0.625058234	-0.700390419	-0.949746451	8.965784285	10.84958301	8.965784285	9.728472018	9.973181031	8.965784285	0	0	0	0	0	0	9.696560926	0.924635482	0.203440893	0	0	0	0	C17H30O4	2.429182764	black	-0.016101933	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.085721138	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8729	1	58	11028	37.010998	121.035332	-817	 2-Thienyl(3-phenyltriazolothiazol-6-yl)methanol	C15H11N3OS2	507	769	56.00%		 w9n11	499295	" 1,2-Bis[tricarbonyl(o-isopropyloxybenzyl)chromium]-1,2-dihydroxyethane complex"	C26H26Cr2O10	441	882	8.84%		 w9n11	799952	" 1H-Pyrazol-5-ol, 5-(4-chlorophenyl)-4,5-dihydro-1-(4-hydroxybenzoyl)-3-methyl-"	C17H15ClN2O3	424	506	4.82%	296888-25-0	 mainlib	103766	met_134	56259	27972	23497	8101	5715	500	6530	7766	7205	4386	8743	500	500	5724	7275	500	5808	7098	15.77979629	14.77169579	14.52018895	12.98388429	12.48053778	8.965784285	12.67286728	12.92295599	12.81478272	12.0986901	13.09391268	8.965784285	8.965784285	12.48280796	12.82873153	8.965784285	12.50382574	12.79319686	met134	10.90909091	0.091227052	-0.314971358	0.345856582	0.167818432	-0.207071296	-0.240487205	-0.273304286	11.47673545	15.02389368	12.80353533	11.38612902	11.42577459	11.42093563	0	0	1	1	1	3	12.41205365	0.924644364	0.140070998	0	0	0	0	C15H11N3OS2	3.270253129	black	0.248071139	0.198169803	0.063863881	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10140	1	60	11028	37.010998	121.035332	-401	 ?-(1-Hydroxypropenyl)indole	C11H11NO	596	748	36.10%		 w9n11	115762	" (2S,3R,4S)-3,4-Dihydroxy-2-[(R)-4-hydroxy-1-methoxybutyl]thiolane"	C9H18O4S	583	750	23.40%		 w9n11	241249	" 2,6-Difluoro-3-methylbenzoic acid, 2-pentadecyl ester"	C23H36F2O2	478	606	1.58%		 mainlib	161811	met_153	56259	27972	23497	8101	5715	500	6530	7766	7205	4386	8743	500	500	5724	7275	500	5808	7098	15.77979629	14.77169579	14.52018895	12.98388429	12.48053778	8.965784285	12.67286728	12.92295599	12.81478272	12.0986901	13.09391268	8.965784285	8.965784285	12.48280796	12.82873153	8.965784285	12.50382574	12.79319686	met153	10.90909091	0.091227052	-0.314971358	0.345856582	0.167818432	-0.207071296	-0.240487205	-0.273304286	11.47673545	15.02389368	12.80353533	11.38612902	11.42577459	11.42093563	0	0	1	1	1	3	12.41205365	0.924644364	0.140070998	0	0	0	0	C11H11NO	3.270253129	black	-0.59668456	-0.580030779	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
6710	1	29	6214	20.860001	83.048843	-205	" 2-amino-6-chloro-9-(3'-deoxy-2',5'-di-o-tert-butyldimethylsilyl-.beta-D-ribofuranosyl)-purine"	C22H40ClN5O3Si2	677	891	92.80%	132121-72-3	 w9n11	775437	" 6-Chloro-2,3-dihydro-5-methylfuro[2,3-b]pyridine"	C8H8ClNO	507	668	2.04%		 w9n11	106177	 (S)-(-)-Verbanone	C10H16O	496	748	1.40%		 w9n11	72044	met_81	11720	4067	4998	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.51668495	11.98974928	12.28713519	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met81	15.65367965	0.015738588	-1.01630962	-0.317315839	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.59785647	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.692198722	0.925051636	0.048467697	0	0	1	1	C22H40ClN5O3Si2	3.981248275	black	0.14080952	0.354900891	0.197834659	0.524124722	0.580386475	0.507596587	0.65220532	0.657034502	0.701678136	0.56242854	0.654080045	0.657599319	0.774203484	0.816592576	0.775731359	0.535309494	0.557196308	0.713319062
32692	1	21	1844	6.198	67.050575	-2343	 CIS/CIS-PHOTONEROL	C10H18O	489	627	9.42%	60619-36-5	 w9n11	75874	" 2-Buten-1-ol, 3-methyl- (CAS)"	C5H10O	486	663	8.32%	556-82-1	 w9n11	5182	 (-)-1-methyl-2-norcaranone	C8H12O	480	769	6.54%	110717-00-5	 w9n11	29144	met_791	6294	2261	5288	500	500	500	500	500	500	500	500	500	500	500	500	500	500	1558	12.61976146	11.14274528	12.36850646	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.60547952	met791	12.45021645	0.052646482	-1.01630962	-0.46810415	-0.907767027	-0.909665007	-0.920334869	-0.799393907	8.965784285	12.04367107	8.965784285	8.965784285	8.965784285	9.512349362	0	0	0	0	0	0	9.690674657	0.92519712	0.100120678	0	0	0	0	C10H18O	10.81809858	black	-0.0065603	-0.087445847	-0.059690988	-0.576936732	-0.422857748	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13421	1	71	10606	35.596001	95.06694	-857	 2-Isopropyl-5-methylbicyclo[4.4.0]dec-4-en-10-one	C14H22O	588	659	40.40%		 w9n11	199455	 3-Cyanobicyclo[3.3.1]nonan-3-one	C10H13NO	585	934	35.70%		 w9n11	92712	" (1S*,5R*,13S*,14R*)-1-Hydroxy-13-(hydroxymethyl)tricyclo[11.1.1.0(5,14)]]pentadecane"	C16H28O2	532	588	7.06%		 w9n11	330786	met_218	7278	5176	6112	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.82932634	12.3376219	12.57742883	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met218	15.65367965	0.015738588	-1.01630962	-0.322911925	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.58145902	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.688919232	0.925364746	0.048467697	0	0	1	1	C14H22O	2.670719669	black	-0.592119956	-1.255579027	-0.571878108	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.511620715	-0.894633495	-0.952450498	-0.564993979	-0.91438692	-0.912222436	-0.568155238	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25893	0.999909	49	14975	50.254002	121.066017	-1296	" 1?-BROMO-3A?,4L,5,6,7,7A?-HEXAHYDROINDAN-4-OL-ACETATE"	C11H17BrO2	596	770	41.80%	65767-74-0	 w9n11	350978	" 1H-Pyrazole-3-carboxylic acid [(2,6-dimethyl-phenylcarbamoyl)-phenyl-methyl]-amide"	C20H20N4O2	576	714	19.00%		 mainlib	82793	" 1H-Pyrazole-3-carboxylic acid [(2,6-dimethyl-phenylcarbamoyl)-phenyl-methyl]-amide"	C20H20N4O2	576	714	19.00%		 w9n11	583066	met_514	21853	500	500	500	500	500	500	500	500	500	500	4250	2426	500	500	500	500	500	14.41554373	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.05324713	11.24436384	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met514	8.935064935	0.177263043	-1.01630962	-0.810795366	-0.907767027	-0.695085804	-0.623546599	-0.949746451	8.965784285	10.78237077	8.965784285	9.994938565	9.725310801	8.965784285	0	0	0	0	0	0	9.68683774	0.925563587	0.204854093	0	0	0	0	C11H17BrO2	2.409082107	black	1.131492024	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10175	1	45	9918	33.286999	105.034325	-431	" 1-hydroxymethyl-3,3,5,5-tetramethyl-4-(1-methylethenyl)cyclohexane"	C14H26O	616	855	54.10%	113831-05-3	 w9n11	210820	 2-(3-Oxopropyl)-2-cyclohexen-1-one	C9H12O2	522	900	4.43%		 w9n11	70643	 6-Nitro-o-cresol	C7H7NO3	515	608	3.39%		 w9n11	72744	met_155	8250	7521	6585	5142	4556	500	4097	3513	3442	3451	3668	3663	3639	4549	4477	2893	3419	3424	13.0101784	12.87670878	12.68496773	12.32811389	12.15355203	8.965784285	12.00035218	11.77848786	11.74903138	11.75279876	11.84077792	11.83880999	11.82932634	12.15133372	12.1283166	11.49835061	11.73935871	11.74146699	met155	11.48051948	0.074613233	-0.406409922	-0.248215527	-0.100915854	-0.035604547	-0.113267553	-0.205645833	11.14915007	12.85728497	11.84262381	11.81079556	12.03632555	11.65972543	0	0	0	0	0	0	12.04135106	0.925905242	0.127572153	0	0	0	0	C14H26O	3.155415873	black	0.467772525	0.297715986	0.272081234	0.088452867	-0.036804754	-0.996562187	0.127342821	0.204439867	0.171672608	-0.06063718	0.253562485	-0.91438692	-0.912222436	0.103825727	0.187182822	-0.937350513	0.031667147	0.085770509
15607	1	14	9918	33.286999	105.034325	-550	" (1-Acetyl-5-formyl-6-methylcycvlohexa-2,4-dienyl)acetic Acid Ethyl Ester"	C14H18O4	643	744	55.00%		 w9n11	323530	 1-[(4-Acetoxy)benzoyl]-4-[(2-formyl)anilino]piperidine	C21H22N2O4	626	735	30.00%		 w9n11	619150	" 2-(N,N-dimethylcarbamoyl)-2-methoxy-2-phenylacetic acid"	C12H15NO4	556	659	4.36%		 w9n11	286059	met_257	8250	7521	6585	5142	4556	500	4097	3513	3442	3451	3668	3663	3639	4549	4477	2893	3419	3424	13.0101784	12.87670878	12.68496773	12.32811389	12.15355203	8.965784285	12.00035218	11.77848786	11.74903138	11.75279876	11.84077792	11.83880999	11.82932634	12.15133372	12.1283166	11.49835061	11.73935871	11.74146699	met257	11.48051948	0.074613233	-0.406409922	-0.248215527	-0.100915854	-0.035604547	-0.113267553	-0.205645833	11.14915007	12.85728497	11.84262381	11.81079556	12.03632555	11.65972543	0	0	0	0	0	0	12.04135106	0.925905242	0.127572153	0	0	0	0	C14H18O4	3.155415873	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.523626331	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7620	1	86	10990	36.884003	177.054794	-1176	 (4-Hydroxyphenyl)phenylmethanol	C13H12O2	412	470	24.80%	833-39-6	 mainlib	48211	 (4-Hydroxyphenyl)phenylmethanol	C13H12O2	412	470	24.80%	833-39-6	 w9n11	182612	" Acetic acid, 5,5-dimethyl-6-(3-methyl-buta-1,3-dienyl)-7-oxa-bicyclo[4.1.0]hept-1-ylmethyl ester"	C16H24O3	364	375	5.14%		 mainlib	11695	met_106	7598	5575	4432	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.891404	12.44475609	12.11374217	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met106	16.5021645	0.011297979	-1.01630962	-0.350454348	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.48330075	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.669287578	0.927243524	0.048467697	0	0	1	1	C13H12O2	4.800313946	black	-0.331855533	-0.324826026	-0.394681484	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26048	1	74	13830	46.412998	57.070541	-474	 Pentatriacontane (CAS)	C35H72	786	981	31.50%	630-07-9	 w9n11	765471	 Hexatriacontane (CAS)	C36H74	771	966	19.10%	630-06-8	 w9n11	772636	 Docosane (CAS)	C22H46	767	962	16.10%	629-97-0	 w9n11	493292	met_533	733876	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	19.48517679	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met533	9.108225108	0.16758243	-1.01630962	-0.342966389	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.47224845	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.667077118	0.927455546	0.197886007	0	0	0	0	C35H72	1.229624102	black	-0.22030774	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
15528	1	44	9460	31.751001	147.045242	-733	" 7,10-dithiabicyclo[4.4.1]undeca-1,3,5,8-tetraene"	C9H8S2	741	780	31.00%	85616-75-7	 w9n11	130051	" 2',6'-Dichloro-2,4,6-trimethylbenzanilide"	C16H15Cl2NO	739	878	28.60%		 w9n11	483486	" anti-3-(Methoxycarbonyloxy)-2-methyl-1-[(2,4,6-trimethyl)phenyl]hexa-4-en-1-one"	C18H24O4	730	864	20.80%		 w9n11	476488	met_253	20827	21056	25488	1835	722	1195	1208	1296	1229	2342	500	500	1184	1169	1133	1174	1240	1121	14.34616742	14.36194377	14.63753055	10.84156435	9.495855027	10.2227949	10.23840474	10.33985	10.2632692	11.19352536	8.965784285	8.965784285	10.20945337	10.19105921	10.14593215	10.19721669	10.27612441	10.13057056	met253	9.835497836	0.131752695	-0.676375699	0.187856563	-0.539277498	-0.563523648	-0.708951862	-0.60840804	10.18673809	14.44854725	10.28050798	9.708364643	10.18214824	10.20130389	0	0	1	1	0	2	10.9641744	0.929093037	0.17919689	0	0	0	0	C9H8S2	4.631200194	black	-1.418631617	-0.540425297	-0.106139241	-1.031289174	-0.882262859	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28594	0.999944	99	13416	45.023998	121.068344	-1176	 3-(3-Methylbenzyl)-2-naphthoic acid	C19H16O2	405	511	47.60%	69653-11-8	 w9n11	399553	 2-(3-Methylbenzyl)-1-naphthoic acid	C19H16O2	392	495	30.80%	69653-22-1	 w9n11	399554	 FERTENICIN	C22H30O4	357	747	7.72%		 w9n11	604375	met_607	37510	500	500	500	500	500	500	500	500	500	500	7976	500	500	500	500	500	500	15.19498764	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.96144969	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met607	8.96969697	0.175289478	-1.01630962	-0.738867784	-0.907767027	-0.909665007	-0.53624389	-0.949746451	8.965784285	11.0421854	8.965784285	10.29767275	8.965784285	8.965784285	0	0	0	0	0	0	9.647442203	0.929343146	0.203440893	0	0	0	0	C19H16O2	2.688973645	black	1.189819959	1.160341659	1.115174683	1.165933657	1.132028869	0.921306199	0.858719138	0.78558264	0.694050007	1.052521187	0.88328695	0.707680985	0.928092599	0.966882131	0.975332096	1.104678938	1.041149331	1.123079102
3061	0.993803	71	11175	37.505001	149.096115	-1275	" 2,2,6-Trimethylhepta-3,5-dienenitrile"	C10H15N	516	762	25.60%		 w9n11	65035	 4-Hydroxy-3-[1'-methyl-2'-phenyl-2'-propoxy]ethyl-1-oxaspiro[4.5]dec-3-en-2-one	C21H28O4	481	884	6.43%		 w9n11	574975	" N-Isopropylfuro[2,3-c]pyrrole"	C9H11NO	477	799	5.43%		 w9n11	64725	met_57	21294	12488	11610	10999	9636	500	6271	500	4936	10870	6386	3905	8002	5533	5659	12074	9832	12838	14.37815936	13.60825482	13.50308035	13.42508474	13.23421868	8.965784285	12.6144798	8.965784285	12.26912668	13.40806432	12.64069684	11.93110683	12.96614491	12.43384621	12.46633142	13.55961609	13.2632692	13.64813285	met57	7.0995671	0.311737426	-0.203633902	0.018820246	-0.256136286	0.130525048	0.126800274	0.300180097	11.87502924	13.82983151	11.28313026	12.659956	12.62210751	13.49033938	0	1	0	0	0	1	12.77707293	0.929401382	0.343069411	0	0	0	0	C10H15N	3.975366245	black	1.305685553	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19658	0.995061	154	15072	50.580002	71.086029	-1486	" Trimethyl 2-phenyl-5-(4'-methoxyphenyl)-3-pyrroline-2,3,4-tricarboxylate"	C23H23NO7	374	721	31.60%	131786-20-4	 w9n11	708930	" METHYL ESTER OF 2,3,4,5,5-PENTAKIS(METHOXYCARBONYL)CYCLOPENTADIEN-1-YLACETIC ACID"	C18H20O12	367	530	24.20%	38135-79-4	 w9n11	712103	 4-Triphenylphosphoraylideneundec-6-yn-5-one	C29H31OP	363	386	20.40%		 w9n11	710735	met_337	500	500	558812	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	19.09200348	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met337	9.108225108	0.16758243	-1.01630962	-0.378466866	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.34119068	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.640865564	0.929977109	0.197886007	0	0	0	0	C23H23NO7	1.405417679	black	0.366593887	0.50564998	0.437687423	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	0.492024291	-0.937350513	-0.944790729	-0.967098111
30283	0.665235	196	15072	50.580002	71.086029	-1562	 Nonacosane (CAS)	C29H60	581	590	8.46%	630-03-5	 w9n11	688156	 Docosane (CAS)	C22H46	578	610	7.48%	629-97-0	 w9n11	493274	" Hexadecane, 2,6,10,14-tetramethyl- (CAS)"	C20H42	567	729	5.13%	638-36-8	 w9n11	416903	met_678	500	500	558812	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	19.09200348	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met678	9.108225108	0.16758243	-1.01630962	-0.378466866	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.34119068	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.640865564	0.929977109	0.197886007	0	0	0	0	C29H60	1.405417679	black	-1.418631617	1.269955399	-1.266897303	-1.031289174	-1.021077498	0.415818124	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.022849048	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
6235	1	12	7624	25.591	110.036079	125	 ?2-(methylsulphinyl)-1-(2'-furyl)ethanol	C7H10O3S	999	999	14.70%	123456-28-0	 w9n11	116322	" 5-(1-Methyl-2-oxo-3,4-dihydropyridin-4-yl)-1-methyl-5,6-dihydropyridin-2(1H)-one isomer"	C12H16N2O2	996	996	13.00%		 w9n11	236231	 ?-2-(methylsulphinyl)-1-(2'-furyl)ethanol	C7H10O3S	995	995	12.50%	123456-29-1	 w9n11	116321	met_73	11055	10520	9234	500	8564	6639	10079	8313	8121	12681	8320	6494	6294	500	7987	500	4968	5058	13.4324114	13.36084708	13.17274002	8.965784285	13.06406908	12.69675024	13.29906489	13.0211535	12.98744167	13.6303809	13.02236781	12.66489167	12.61976146	8.965784285	12.963438	8.965784285	12.27844946	12.30435132	met73	12.62337662	0.049422249	-0.288823505	-0.12102706	0.252376589	-0.185436729	0.253803198	-0.338862918	11.57553453	13.3219995	13.10255335	13.10588013	11.51632792	11.18286169	0	0	0	1	1	2	12.44592452	0.930066265	0.095496823	0	0	1	1	C7H10O3S	4.299795983	black	0.62881678	0.603177378	0.590630637	-0.237960214	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	0.951519163	-0.89416719	0.972095681	-0.912222436	1.075399589	0.981773784	-0.937350513	-0.944790729	0.169535955
2673	1	35	7624	25.591	73.029228	-1006	" (3R)-3,6-bis(1'-ethoxyethoxy)-2,2,6-trimethylcyclohexane-1-methanol"	C18H36O5	700	861	10.70%		 w9n11	547108	" 1,3-Dioxolane, 2-heptyl-"	C10H20O2	694	746	8.44%	4359-57-3	 mainlib	40726	" 1,3-Dioxolane, 2-heptyl-"	C10H20O2	694	746	8.44%	4359-57-3	 w9n11	113995	met_54	156304	115071	86193	2729	59843	500	2284	3254	500	41297	500	43884	500	51524	41502	31997	500	500	17.25399517	16.81216477	16.39528309	11.41415668	15.86889488	8.965784285	11.15734694	11.66799854	8.965784285	15.33374936	8.965784285	15.42140741	8.965784285	15.65295698	15.34089324	14.96564903	8.965784285	8.965784285	met54	7.359307359	0.288892482	-0.144493496	0.8370431	-0.448285875	0.334012795	0.304459466	-0.394373148	12.08294528	16.82048101	10.59704325	13.24031369	13.31987817	10.9657392	0	1	0	0	1	2	12.98869106	0.930266585	0.319876865	0	0	0	0	C18H36O5	2.853707475	black	-0.497945589	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.782417459	-0.894633495	-0.952450498	-0.73153203	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.571133592	-0.674163467
315	1	33	7624	25.591	73.029228	-1116	 2-Trimethylsilyl-4-methylpentene	C9H20Si	648	842	28.50%		 w9n11	80285	 4-trimethylsilyl-3-butyl-2-butanoic acid	C11H22O2Si	644	836	24.00%	105993-81-5	 w9n11	220016	" Methyl 6,6-(ethylenedioxy)hex-2-ynoate"	C9H12O4	624	821	11.00%	79975-89-6	 w9n11	140199	met_6	156304	115071	86193	2729	59843	500	2284	3254	500	41297	500	43884	500	51524	41502	31997	500	500	17.25399517	16.81216477	16.39528309	11.41415668	15.86889488	8.965784285	11.15734694	11.66799854	8.965784285	15.33374936	8.965784285	15.42140741	8.965784285	15.65295698	15.34089324	14.96564903	8.965784285	8.965784285	met6	7.359307359	0.288892482	-0.144493496	0.8370431	-0.448285875	0.334012795	0.304459466	-0.394373148	12.08294528	16.82048101	10.59704325	13.24031369	13.31987817	10.9657392	0	1	0	0	1	2	12.98869106	0.930266585	0.319876865	0	0	0	0	C9H20Si	2.853707475	black	-1.418631617	-1.255579027	-1.266897303	0.161621485	0.089062253	-0.154152456	-0.929047357	-0.899620229	-0.284183554	0.171824556	0.006131847	-0.128272786	-0.912222436	-0.155103673	-0.914764625	0.22038547	0.113097765	-0.213284733
27119	1	13	3265	10.966	214.981689	-211	 o-(Methylamino)phenyl 2-thienyl ketone	C12H11NOS	850	850	34.90%		 w9n11	227866	 3-(2-Phenylthioethynyl)cyclohexane	C14H16S	848	848	32.20%		 w9n11	226526	 Methyl 2-exo-Amino-6-endo-(methylthio)bicyclo[2.2.1]-heptane-2-endo-carboxylate	C10H17NO2S	834	834	20.20%	127572-42-3	 w9n11	222477	met_556	9045	5833	4342	1868	1283	1008	1866	991	1750	1878	1708	2446	1780	2604	2001	1877	1285	2059	13.14290479	12.51002236	12.08414401	10.86727874	10.32530546	9.977279923	10.86573327	9.952741247	10.77313921	10.87498135	10.73809226	11.25620869	10.79766153	11.34651373	10.96650545	10.87421293	10.32755264	11.00772811	met556	13.47186147	0.036125567	-0.619258163	-0.32415894	-0.468606054	-0.31995541	-0.354756415	-0.460579826	10.38995471	12.57902372	10.53053791	10.95642743	11.03689357	10.7364979	0	0	0	0	0	0	11.16787611	0.930342941	0.076784538	0	0	1	1	C12H11NOS	19.60438528	black	1.196572786	1.141647355	1.157309502	1.158827765	0.958056047	1.035637459	1.119972385	1.070113187	1.095413998	1.153150701	1.093042391	1.033900586	1.198170827	1.150611121	1.052305577	1.240198069	1.223486982	1.198297272
29952	1	47	13198	44.292	119.065956	-1275	" (ent)-16?,17-Dihydroxy-Kauran-19-oic Acid - Methyl Ester"	C21H34O4	519	604	32.30%		 w9n11	587699	" ETHYL ESTER OF 1,2-BENZOPYRONYL-3-BENZOIC ACID"	C18H14O4	515	667	27.30%	1094-60-6	 w9n11	448981	" Ethyl 3-iodo-4,4,4-trifluoro-2(Z)-butenoate"	C6H6F3IO2	510	672	22.00%		 w9n11	446845	met_657	12113	21357	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.5642686	14.38242139	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met657	9.108225108	0.16758243	-1.01630962	-0.406301651	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.30415809	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.633459046	0.930692106	0.197886007	0	0	0	0	C21H34O4	2.688204552	black	1.445570416	1.382992194	1.367397271	1.435103713	1.369402967	1.145742693	1.061643053	0.983096312	0.886556102	1.287633448	1.098203102	0.954033074	1.169200435	1.191164419	1.210270298	1.347779511	1.270554532	1.357954281
6915	0.965456	26	9420	31.615999	83.080841	-367	 4.xi.Chloro-cadin-11-ene	C15H25Cl	603	614	76.00%		 w9n11	296358	 2-PHENYL-4-METHYL-5(4H)-PHENYLCARBAMOYLOXYTHIAZOLE	C17H14N2O2S	494	747	4.92%	60027-11-4	 w9n11	491431	 TRANS-1-ISOBUTYRYL-2-BROMO-CYCLOPROPANE	C7H11BrO	484	604	3.47%	66236-42-8	 w9n11	153816	met_88	4177	3939	2494	500	500	500	500	500	500	500	500	500	500	500	500	500	500	1575	12.02825143	11.9436137	11.28424575	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.62113611	met88	12.05194805	0.060819891	-1.01630962	-0.551408464	-0.907767027	-0.909665007	-0.920334869	-0.797958268	8.965784285	11.75203696	8.965784285	8.965784285	8.965784285	9.517568228	0	0	0	0	0	0	9.633391608	0.930698621	0.111933381	0	0	0	0	C15H25Cl	2.627810084	black	0.886624846	0.945773264	0.616863695	1.22540245	1.30984472	1.310708488	1.416693996	1.45108375	1.625816618	1.185530688	1.323264112	1.505347285	1.453385147	1.519703365	1.492435012	0.966633713	0.945410925	1.085479402
21036	1	38	13763	46.188	71.086037	-442	" (4RS,5S)-5-Methylhept-2-en-4-ol"	C8H16O	704	972	54.40%		 w9n11	34692	" (R)-Tetrahydro-4,4-dimethyl-2-oxofuranyl 2-Diazo-3-oxobutanoate"	C10H14O5	628	902	6.85%		 w9n11	219398	" 3-hydroxy-4,4-dimethyldihydro(2-13C)furan-2-one"	C6H10O3	618	889	4.84%		 w9n11	36316	met_384	506122	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.94912566	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met384	9.108225108	0.16758243	-1.01630962	-0.39243353	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.29356474	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.631340376	0.930896836	0.197886007	0	0	0	0	C8H16O	1.539058565	black	1.249297372	0.823912389	0.281612536	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.19142172	-0.944790729	-0.967098111
29763	1	57	13437	45.093998	121.066513	291	" (Z)-2,6-DI-T-BUTYL-1-METHOXY-4-(4-METHOXYPHENYL)-1-OXO-1.LAMBDA.*5-PHOSPHA-2,4-CYCLOHEXADIENE"	C21H31O3P	795	795	98.30%	62496-94-0	 w9n11	611893	" 7,8-dihydro-6-hydroxy-4-methoxy-5,12-naphthacenedione"	C19H14O4	423	747	0.98%	84810-71-9	 w9n11	481845	" 5?-androstane-2?,3?,16?,17?-tetrol"	C19H32O4	397	594	0.29%	121209-70-9	 w9n11	527809	met_645	39552	500	500	500	500	500	500	500	500	500	500	6163	500	500	500	500	500	500	15.27146303	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.58941708	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met645	8.96969697	0.175289478	-1.01630962	-0.731810587	-0.907767027	-0.909665007	-0.572006237	-0.949746451	8.965784285	11.0676772	8.965784285	10.17366188	8.965784285	8.965784285	0	0	0	0	0	0	9.627738387	0.931245109	0.203440893	0	0	0	0	C21H31O3P	2.684758912	black	1.445570416	1.382992194	1.367397271	1.435103713	1.369402967	1.145742693	1.061643053	0.983096312	0.886556102	1.287633448	1.098203102	0.954033074	1.169200435	1.191164419	1.210270298	1.347779511	1.270554532	1.357954281
23347	1	15	13731	46.080002	71.08606	-788	" (5E)-2,7-Dimethylocta-5,7-dien-3-one"	C10H16O	523	895	77.20%		 w9n11	72174	" (2E)-1-O-Acetyl-3,6-dimethyl-6-formyl-2-hepten-1-ol"	C12H20O3	463	999	13.70%		 w9n11	215277	" (1,2,4-cis)-1-Methyl-4-isopropyl-1,2,4-trihydroxycyclohexane"	C10H20O3	395	512	2.07%		 w9n11	150395	met_449	485147	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.88806243	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met449	9.108225108	0.16758243	-1.01630962	-0.398068484	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.27321033	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.627269494	0.931290465	0.197886007	0	0	0	0	C10H16O	1.542666166	black	-1.418631617	-0.564521394	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.16178386	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.287809708
27300	0.995223	177	15111	50.710003	71.086029	-1275	" Butane, 2-bromo-2-methyl-"	C5H11Br	545	898	30.70%	507-36-8	 w9n11	65322	" Butane, 2-bromo-2-methyl- (CAS)"	C5H11Br	545	898	30.70%	507-36-8	 w9n11	65324	" 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)- (CAS)"	C10H18O	544	908	29.50%	562-74-3	 w9n11	75926	met_562	500	500	472763	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	18.8507576	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met562	9.108225108	0.16758243	-1.01630962	-0.400747815	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.26077539	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.624782506	0.931531105	0.197886007	0	0	0	0	C5H11Br	1.401814727	black	0.674283832	0.656049093	0.719493693	-1.031289174	-0.129528403	-0.996562187	-0.929047357	-0.899620229	-0.436805622	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	0.135536848	-0.937350513	-0.286668465	-0.967098111
39328	1	12	5937	19.93	109.077057	-302	 4-METHYL-2-OXO-3-PYRROLIN-3-METHYL CARBOXYLIC ACID	C7H9NO3	737	876	85.50%	66385-31-7	 w9n11	77513	" 3A,4,5,7A-TETRAHYDRO-2-METHYLBENZOXAZOL"	C8H11NO	654	702	8.38%	70475-74-0	 w9n11	45897	 2-(2-Oxopropyl)-3-furancarbaldehyde	C8H8O3	586	715	1.27%	87773-67-9	 w9n11	69667	met_873	2150	2001	1603	500	500	500	1297	500	500	758	500	500	500	500	500	769	500	1403	11.07012094	10.96650545	10.64655871	8.965784285	8.965784285	8.965784285	10.34096276	8.965784285	8.965784285	9.566054038	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.586839788	8.965784285	10.45429929	met873	14.89177489	0.021115372	-1.01630962	-0.785858231	-0.777140958	-0.909665007	-0.863377251	-0.755768871	8.965784285	10.89439504	9.424177111	9.165874202	8.965784285	9.668974455	0	0	0	0	0	0	9.623841018	0.931622236	0.055021787	0	0	1	1	C7H9NO3	5.473008379	black	1.050442311	0.980185407	0.974250737	1.02533893	0.999929584	0.999500923	1.005031444	0.953692822	0.91033657	1.089076965	0.976442046	0.878117448	0.991029273	0.993262891	0.991239093	1.024798549	1.023926609	1.007771747
27422	1	74	15314	51.391998	277.077911	103	" (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-"	C24H47NO3Si2	973	999	29.20%		 w9n11	736956	" (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one"	C20H34O2Si	966	992	22.40%		 w9n11	552490	 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester	C14H16ClN5O3	962	989	18.90%		 w9n11	557746	met_568	458474	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.8064804	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met568	9.108225108	0.16758243	-1.01630962	-0.405596926	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.24601632	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.621830692	0.931816883	0.197886007	0	0	0	0	C24H47NO3Si2	5.391460184	black	0.09038255	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30701	1	90	14413	48.368999	57.070477	-1006	 Tetracosane (CAS)	C24H50	691	927	19.60%	646-31-1	 w9n11	561868	 Nonacosane (CAS)	C29H60	673	860	10.10%	630-03-5	 w9n11	688161	 Heptacosane (CAS)	C27H56	671	909	9.33%	593-49-7	 w9n11	645269	met_712	500	423109	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	18.69066985	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met712	9.108225108	0.16758243	-1.01630962	-0.446447712	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.20741281	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.614109989	0.932565188	0.197886007	0	0	0	0	C24H50	1.179897831	black	-1.418631617	1.236611159	-1.266897303	0.277829647	0.159308552	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.225281881	-0.300269938	-0.902007961	-0.914764625	-0.937350513	-0.206296968	0.095545609
25510	1	75	15271	51.247002	277.077789	106	" (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-"	C24H47NO3Si2	997	999	28.20%		 w9n11	736956	" (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one"	C20H34O2Si	990	992	21.60%		 w9n11	552490	 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester	C14H16ClN5O3	987	989	19.10%		 w9n11	557746	met_496	414478	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.660936	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met496	9.108225108	0.16758243	-1.01630962	-0.419027855	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.19750152	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.612127732	0.932757505	0.197886007	0	0	0	0	C24H47NO3Si2	5.406712162	black	0.246060233	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.170172555	0.011504306	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47614	1	75	7397	24.829	326.966003	-539	" 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose"	C15H20O6S	778	876	25.60%		 w9n11	536266	 n-Hexadecyloxy(triethyl)silane	C22H48OSi	761	850	14.00%		 w9n11	600476	" (R)-2-(N,N-Dibenzylamino)-3-chloro-1,1,1-trifluoropropane"	C17H17ClF3N	760	851	13.40%		 w9n11	534534	met_1057	247916	124908	173749	17949	12465	53218	34745	35120	40121	56099	41020	30784	56551	19111	19170	31965	34457	27186	17.91949186	16.93050635	17.40664515	14.13161585	13.60559526	15.69962667	15.08451776	15.10000522	15.29206994	15.77568743	15.32403987	14.90989308	15.78726492	14.22211565	14.22656272	14.96420547	15.07250948	14.73057628	met1057	13.05627706	0.042150917	0.51920129	1.002416357	0.828129468	0.734047303	0.886478036	0.695893062	14.47894593	17.41888112	15.15886431	15.33654013	14.74531443	14.92243041	0	0	0	0	0	0	15.51640608	0.933137858	0.085404848	0	0	1	1	C15H20O6S	13.16871412	black	1.060129946	0.875277267	1.071841857	0.408296393	0.278256719	0.871050758	0.814579629	0.811841658	0.857967118	0.986057291	0.873597258	0.799779558	1.01496226	0.601250377	0.585929273	0.728368532	0.740593681	0.618716972
17055	1	199	12105	40.625	179.106354	-702	" (2R)-2,5-Dihydro-3,6-dimethoxy-2-isopropyl-5-spiro(3-cyclopentene)"	C13H20N2O2	581	681	48.80%		 w9n11	283017	" ent-10?-Hydroxy-3.alpah.-((methylsulfonyl)oxy)-16-oxo-17,20-dinor-9?,15?-cyclogibberella-1,11-diene-7,19-dioic Acid 7-(Methylester)"	C20H20O8S	573	699	36.40%	127472-77-9	 w9n11	702868	" ent-1?-Acetoxy-10?-hydroxy-16-oxo-17,20-dinor-9?,15?-cyclogibberella-2,11-diene-7,19-dioic Acid 7-(Methyl ester)19,10-Lactone"	C21H20O7	536	651	8.85%	127472-79-1	 w9n11	650693	met_292	65421	49539	41603	25163	500	5523	5033	15819	13894	500	16891	12088	4111	5136	9802	500	500	14008	15.99746619	15.59627713	15.34439994	14.61901631	8.965784285	12.43123641	12.29720288	13.94937078	13.76217438	8.965784285	14.04396712	13.56128795	12.00527366	12.32642949	13.25886043	8.965784285	8.965784285	13.77396337	met292	8.623376623	0.195893071	-0.170794483	0.515600936	0.315078811	0.105156656	-0.007959918	-0.508858447	12.00534567	15.64604775	13.33624935	12.19034645	12.53018786	10.56851065	0	0	0	0	1	1	12.85426841	0.933957911	0.224706972	0	0	0	0	C13H20N2O2	4.408771791	black	1.475132813	1.416440233	1.482440953	0.971741916	0.914689624	0.741378953	1.174145536	1.588415549	1.185365146	1.272003809	0.761788161	1.627204643	-0.912222436	0.883161486	0.833044147	1.051186264	1.20095916	1.11513983
30022	0.854448	58	14414	48.372002	71.085922	-1647	" Eicosane, 10-hexyl-10-methyl-"	C27H56	550	619	18.90%	55282-32-1	 mainlib	24331	" Eicosane, 10-hexyl-10-methyl-"	C27H56	550	619	18.90%	55282-32-1	 w9n11	645253	" Eicosane, 10-hexyl-10-methyl- (CAS)"	C27H56	550	619	18.90%	55282-32-1	 w9n11	645254	met_661	500	340072	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	18.3754807	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met661	9.108225108	0.16758243	-1.01630962	-0.474555944	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.10234976	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.593097379	0.934607868	0.197886007	0	0	0	0	C27H56	1.469567499	black	-0.494613282	-0.397182571	0.435093432	1.015388767	1.071033365	0.830508862	1.308891475	1.309551375	1.261817272	1.530804483	1.856415651	2.161249524	0.746200041	0.724306512	0.814052725	1.906347296	1.98671166	1.958493139
29448	0.942235	51	14754	49.513	81.070007	-937	" 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline"	C11H10Cl3NO	501	501	77.80%		 w9n11	400104	" 1-Trichloroacetyl-1,2,3,4-tetrachloroquinoline"	C11H10Cl3NO	455	455	16.40%		 w9n11	400105	 N-(2'-hydroxy-5'-methylphenyl)-4-(methylbenzenesulfon)amide	C14H9D6NO3S	411	411	3.55%	81256-17-9	 w9n11	400578	met_635	26741	500	500	500	500	500	6048	500	500	500	500	500	500	500	500	500	500	500	14.7067658	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.56224242	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met635	10.16450216	0.117893236	-1.01630962	-0.783921208	-0.566145051	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.87944479	10.16460366	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.588280261	0.935077411	0.165969178	0	0	0	0	C11H10Cl3NO	1.637347909	black	-0.098920911	-1.255579027	-0.169955358	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.364599042	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.027954755	-0.068242474	-0.252059624	0.084612059	-0.110561878
21408	1	45	15819	53.085999	277.077759	106	" (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-"	C24H47NO3Si2	999	999	28.20%		 w9n11	736956	" (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one"	C20H34O2Si	992	992	21.60%		 w9n11	552490	 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester	C14H16ClN5O3	989	989	19.10%		 w9n11	557746	met_394	321370	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.29387573	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met394	9.108225108	0.16758243	-1.01630962	-0.452900411	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.0751481	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.587657048	0.935138193	0.197886007	0	0	0	0	C24H47NO3Si2	5.219413107	black	0.153811209	-1.255579027	-1.266897303	-1.031289174	-0.997536113	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.958461724
7180	1	26	7373	24.747999	68.053314	-1424	" (1S*,5R*,6S)-Tricyclo[4.3.2.0(1,5)]undecan-5-ol"	C11H18O	586	752	27.70%	92406-69-4	 w9n11	100334	" Cyclohexanol, 1-ethynyl- (CAS)"	C8H12O	564	712	10.90%	78-27-3	 w9n11	29053	 2-Methylene-3-(2-methylpropyl)cyclopentanone	C10H16O	560	791	9.23%		 w9n11	72075	met_94	3758	3713	3807	500	500	500	500	500	500	748	500	500	500	500	500	500	500	500	11.87574935	11.8583696	11.89443885	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.54689446	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met94	16.69264069	0.010481752	-1.01630962	-0.516727311	-0.907767027	-0.909665007	-0.86519524	-0.949746451	8.965784285	11.87618594	8.965784285	9.159487676	8.965784285	8.965784285	0	0	0	0	0	0	9.586605293	0.935240788	0.048467697	0	0	1	1	C11H18O	2.74985117	black	0.641253092	0.612347952	0.666461876	1.640712689	1.627111908	1.610405177	1.581513687	1.513012646	1.496635036	-0.952450498	0.978622908	0.993151	1.328075511	1.319217621	1.233229347	0.850887186	0.957548859	0.984782961
18824	1	70	11097	37.243	133.066345	-1844	 Tetrahydrodesoxycytisine	C11H20N2	427	629	9.14%		 w9n11	131865	 Dodecanoyl chloride (CAS)	C12H23ClO	414	430	5.90%	112-16-3	 w9n11	230825	 Z-7-Pentadecenol	C15H30O	410	449	4.98%		 mainlib	69857	met_324	6745	4871	3631	2414	500	500	500	500	500	3514	500	500	959	639	500	3009	2655	2613	12.71960273	12.25000227	11.82615121	11.23720996	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.77889848	8.965784285	8.965784285	9.905387005	9.319672121	8.965784285	11.55506839	11.37449615	11.35149141	met324	14.1991342	0.027489124	-0.805313476	-0.410237497	-0.907767027	-0.787444276	-0.653407736	-0.269720693	9.722926177	12.26525207	8.965784285	9.903489015	9.396947804	11.42701865	0	1	0	1	0	2	10.39169836	0.93564361	0.065061594	0	0	1	1	C11H20N2	3.572922294	black	0.63204823	0.701182356	0.752350279	-0.053085247	-0.098636125	-0.996562187	-0.014197792	-0.899620229	-0.118271457	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13413	1	51	9640	32.355	83.082718	-1051	" (1R*,8S*,9R*,14S*)-10,13-Dipropyl-15-oxatetracyclo[6.6.1.0(2,7).0(9,14)]pentadeca-2,4,6,10,12-pentaene"	C20H24O	529	951	34.20%		 w9n11	411082	 1-Octadecanol (CAS)	C18H38O	512	754	18.60%	112-92-5	 w9n11	383101	 1-Heptadecanol (CAS)	C17H36O	472	761	4.32%	1454-85-9	 w9n11	342701	met_216	3960	500	2845	500	500	500	500	1311	500	500	1136	500	500	1123	500	500	500	500	11.95128471	8.965784285	11.47421294	8.965784285	8.965784285	8.965784285	8.965784285	10.35645197	8.965784285	8.965784285	10.14974712	8.965784285	8.965784285	10.13314221	8.965784285	8.965784285	8.965784285	8.965784285	met216	9.281385281	0.158360603	-1.01630962	-0.806525697	-0.778433856	-0.798380766	-0.810610466	-0.949746451	8.965784285	10.79709398	9.42934018	9.360438563	9.354903594	8.965784285	0	0	0	0	0	0	9.58151212	0.935737927	0.197886007	0	0	0	0	C20H24O	2.567847875	black	0.171831325	-0.782552971	-0.547487467	-0.851477092	-1.021077498	-0.832727105	-0.814285493	-0.899620229	-0.894633495	-0.777266026	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.712696177	-0.944790729	-0.731627104
25795	0.942156	33	15190	50.976002	277.077393	-257	" 15,15'-Didehydro-12'-apo-lycopinal"	C25H32O	752	946	59.70%	86004-70-8	 w9n11	584331	" tris(3,5-di-t-butylpyrazolato)bis(triphenylphosphine oxide)lanthanum(III)-1,2-dimethoxyethane"	C73H97LaN6O4P2	735	924	32.60%		 w9n11	819114	 [(tert-Butoxycarbonyl)(4-methylphenylsulfinyl)methylene]triphenylphosphorane	C31H31O3PS	678	782	6.11%		 w9n11	776057	met_512	296416	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	18.1772638	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met512	9.108225108	0.16758243	-1.01630962	-0.463661435	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.03627746	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.579882919	0.935897063	0.197886007	0	0	0	0	C25H32O	5.435447703	black	-1.418631617	-1.255579027	0.323133446	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7227	1	36	10335	34.686001	71.048927	320	" 1-(Deuterohydroxy)-1,3-dimethyl-1H-isoindole"	C10H10DNO	833	869	96.40%		 w9n11	88927	" 2-Butenoic acid, 3-(methylamino)-, ethyl ester"	C7H13NO2	500	664	0.96%	870-85-9	 w9n11	55369	" 2-Butenoic acid, 3-(methylamino)-, ethyl ester"	C7H13NO2	500	664	0.96%	870-85-9	 mainlib	71156	met_98	5319	3110	4323	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.37693932	11.60269887	12.07781712	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met98	15.65367965	0.015738588	-1.01630962	-0.476341202	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.01915177	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.576457782	0.936231798	0.048467697	0	0	1	1	C10H10DNO	2.048345873	black	0.510268444	0.484408211	0.517471563	0.624280259	0.63786949	0.673799075	0.685279816	0.659100108	0.604744638	0.782046787	0.711216255	0.594832889	0.753027159	0.626925001	0.666153718	0.809220241	0.793989615	0.724120644
11019	1	65	10064	33.777	71.049049	-349	 9-Anthracenecarboxaldehyde (CAS)	C15H10O	756	852	19.00%	642-31-9	 w9n11	199658	" Ethyl 6-acetyl-1,3,5-cycloheptatriene-1-carboxylate"	C12H14O3	752	847	16.00%		 w9n11	197839	 1-[2-Hydroxy-4-methyl-3-(1-methylethyl)phenyl]-1-propanone	C13H18O2	752	847	16.00%	129375-02-6	 w9n11	198464	met_178	5632	3665	3435	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.45943162	11.83959748	11.74609438	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met178	15.65367965	0.015738588	-1.01630962	-0.478239592	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.01504116	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.57563566	0.936312178	0.048467697	0	0	1	1	C15H10O	2.103474228	black	0.385257047	0.34315878	0.378431497	0.444555239	0.426642686	0.465391282	0.471869178	0.416737163	-0.422324812	0.465216106	0.427491252	0.341759777	0.474438136	0.420371838	0.440763959	-0.937350513	0.369532252	0.02589589
13459	1	67	10643	35.719997	121.056816	-760	" 1?-BROMO-4-METHOXY-3A?,4?,5,6,7,7A?-HEXAHYDROINDANE"	C10H17BrO	569	770	59.00%	65767-73-9	 w9n11	270418	 3-(11-Acetoxyundecyl)-5(S)-methyl-2(5H)-furanone	C18H30O4	544	630	18.00%		 w9n11	492053	" 3,12-Dibora-2,4,11,13-tetraoxatricyclo[12.4.0.0(5,10)]octadecane, 3,12-diethyl-"	C16H30B2O4	479	504	2.89%		 mainlib	89612	met_222	5197	3957	3389	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.34346334	11.95019135	11.72664392	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met222	15.65367965	0.015738588	-1.01630962	-0.480874977	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.00676621	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.573980669	0.936474033	0.048467697	0	0	1	1	C10H17BrO	3.389048885	black	-0.537089358	-1.255579027	-0.502054131	-0.395148754	-1.021077498	-0.351782264	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.345818476	-0.912222436	-0.902007961	-0.914764625	-0.515244784	-0.944790729	-0.967098111
30759	1	40	14460	48.526001	57.070442	-494	" 2-Ethoxy-3,8,9-trimethoxybenzo[c]phenanthridin-12-ol"	C22H21NO5	687	761	68.70%	131769-76-1	 w9n11	642910	" 3-Acetyl-8,9-diethoxy-1,5,6,10b-tetrahydro-1-phenyl-(1,2,4)-triazolo[3,4-a]isoquinoline"	C22H25N3O3	622	690	11.10%		 w9n11	642990	" 3-Acetyl-8,9-diethoxy-1,5,6,10b-tetrahydro-1-phenyl-1,2,4-triazolo[3,4-a]isoquinoline"	C22H25N3O3	622	690	11.10%		 w9n11	642991	met_717	500	276627	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	18.07758245	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met717	9.108225108	0.16758243	-1.01630962	-0.501122193	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	12.00305034	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.573237496	0.936546731	0.197886007	0	0	0	0	C22H21NO5	1.176079644	black	0.090163331	0.084869263	0.080524155	0.224069116	-1.021077498	0.219112127	0.308268103	-0.899620229	-0.894633495	0.374790744	0.266917433	-0.91438692	-0.912222436	0.277603367	-0.914764625	0.367373181	-0.944790729	0.315347874
21618	0.998501	94	12367	41.504002	163.107788	-1421	" 2-Phenyl-3-(trimethylsilyl)-4,5-dihydrocyclopenta[b]furan"	C16H20OSi	595	596	21.20%		 w9n11	342221	" (9bS*,9cS*)-1,2,9b,9c-Tetrahydro-8-methoxy-5-methyl-2a,5a-diazacyclopenta[i,j]fluoren-3-one"	C15H16N2O2	590	591	17.10%		 w9n11	341519	" 12-Methoxy-19-norpodocarpa-4(18),8,11,13-tetraen-3-one"	C17H20O2	590	591	17.10%		 w9n11	342518	met_405	9687	500	6810	500	500	500	1028	500	500	500	500	500	500	500	500	500	500	500	13.24183423	8.965784285	12.73343908	8.965784285	8.965784285	8.965784285	10.00562455	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met405	10.16450216	0.117893236	-1.01630962	-0.571133551	-0.808994214	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.6470192	9.312397706	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.571353952	0.936731034	0.165969178	0	0	0	0	C16H20OSi	3.929929167	black	1.13279555	1.247891709	1.216562476	0.909768656	0.848633558	0.724356459	1.058954912	1.268178884	1.033361543	1.034022074	0.684315685	1.250048396	0.76929488	0.943021217	0.911525385	0.993638326	1.145367486	0.989685731
25904	0.999593	75	13605	45.658001	189.12912	-1090	" 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline"	C11H10Cl3NO	483	492	73.50%		 w9n11	400104	" 1-Trichloroacetyl-1,2,3,4-tetrachloroquinoline"	C11H10Cl3NO	439	447	15.90%		 w9n11	400105	 N-(2'-hydroxy-5'-methylphenyl)-4-(methylbenzenesulfon)amide	C14H9D6NO3S	397	405	3.57%	81256-17-9	 w9n11	400578	met_516	3390	4039	2125	500	500	500	500	500	500	1091	500	500	500	500	500	500	500	500	11.72706956	11.97978243	11.05324713	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.09143539	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met516	16.20779221	0.012681069	-1.01630962	-0.597310766	-0.907767027	-0.909665007	-0.813525547	-0.949746451	8.965784285	11.5866997	8.965784285	9.341001319	8.965784285	8.965784285	0	0	0	0	0	0	9.565010775	0.937352241	0.048467697	0	0	1	1	C11H10Cl3NO	4.142299616	black	0.090090231	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.02402211	-0.268484826	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
34079	1	11	1063	3.578	78.046494	120	 Benzene (CAS)	C6H6	962	962	30.20%	71-43-2	 w9n11	3177	" 2-Butenedinitrile, (E)- (CAS)"	C4H2N2	956	974	23.80%	764-42-1	 w9n11	3152	 BUT-2-ENEDINITRILE	C4H2N2	956	974	23.80%		 w9n11	3156	met_814	252723	202905	226776	133006	172008	180080	1.76E+06	331107	1.56E+06	346544	154574	249839	566553	512759	506434	263233	197087	181255	17.94719744	17.63044489	17.79090844	17.0211318	17.39211614	17.45827844	20.747144	18.33693799	20.5731146	18.40267901	17.23793815	17.93063917	19.1118514	18.96792138	18.95001474	18.00598084	17.58847309	17.46766127	met814	18.07792208	0.006040386	1.30365806	1.102882548	2.154728327	1.948687722	1.603491173	1.459889841	17.29050879	17.78951692	19.88573219	17.85708545	19.00992917	17.68737173	0	0	0	0	0	0	18.44592709	0.937361874	0.048467697	0	0	1	1	C6H6	21.81288262	black	1.865014412	1.41513466	1.506599293	1.139353505	1.120688543	1.164819261	1.407631019	1.368330582	1.323332865	1.504474394	1.334889414	1.384813877	1.363262557	1.379751667	1.385390573	1.225146148	1.18598717	1.167756523
29882	0.998895	167	14124	47.398998	72.083145	-365	" Methyl 8,11a-dimethyl-9-oxo-5,6,9,11a-tetrahydro-4H-pyrido[3,2,1-jk]carbazole-11-carboxylate"	C19H19NO3	710	720	81.90%	86340-23-0	 w9n11	489397	" N,N-bis(trimethylsilyl)-diisopropylthiophosphinamide"	C12H32NPSSi2	625	632	7.36%	132699-26-4	 w9n11	488212	" 2-Chloro-7-propyl-4-methyl-5,6,8-trimethoxyquinoline"	C16H20ClNO3	607	615	3.79%		 w9n11	488775	met_654	5117	23539	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.32108252	14.52276541	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met654	9.108225108	0.16758243	-1.01630962	-0.508507926	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.93654407	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.559936242	0.937849799	0.197886007	0	0	0	0	C19H19NO3	1.520773604	black	-1.418631617	1.575909399	0.830105207	0.096267394	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.210003861	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30566	0.668471	26	13337	44.757999	71.086014	-830	 N-Methyl-?-ethylbenzene-ethanesulfonamide	C6H15NO2S	603	923	41.30%		 w9n11	96197	" N,3-Dimethylbutane-2-sulfonamide"	C6H15NO2S	603	923	41.30%		 w9n11	96198	 (Z)-Methyl 3-oxahept-5-enoate	C7H12O3	563	886	9.58%		 w9n11	56754	met_697	500	500	235051	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	17.84261429	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met697	9.108225108	0.16758243	-1.01630962	-0.493857758	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.92472762	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.557572952	0.9380817	0.197886007	0	0	0	0	C6H15NO2S	1.588230385	black	-1.418631617	-1.255579027	0.345663654	0.3748202	-1.021077498	0.171091292	-0.929047357	0.013031752	-0.894633495	-0.952450498	-0.89416719	0.305034166	0.406215946	-0.044553954	-0.914764625	0.428768313	-0.944790729	0.413655044
30643	1	61	13337	44.757999	71.086014	-1682	 3-Bromo-4-heptanone	C7H13BrO	407	991	31.00%		 w9n11	158459	" PENTAN-1,3-DIOLDIISOBUTYRATE, 2,2,4-TRIMETHYLC16H30O4?"	MF: 388	789	15.10%	6846-50-0		 w9n11	426861	" Methyl 3,6-diacetoxy-1-methyl-9-hydroxy-5,8-dioxo-5,8-dihydroanthracene-2-carboxylate"	C22H18O10	379	590	10.90%		 w9n11	726863	met_704	500	500	235051	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	17.84261429	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met704	9.108225108	0.16758243	-1.01630962	-0.493857758	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.92472762	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.557572952	0.9380817	0.197886007	0	0	0	0	C7H13BrO	1.588230385	black	0.165163015	0.306528499	0.333362334	0.497018282	0.437080126	0.31954637	0.400168597	0.396927058	0.359175199	0.607819895	0.394050129	-0.91438692	0.395485101	-0.902007961	-0.914764625	0.421069894	0.338987498	0.437196265
21684	1	24	15912	53.397999	277.077362	105	" (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-"	C24H47NO3Si2	986	999	29.10%		 w9n11	736956	" (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one"	C20H34O2Si	978	992	21.70%		 w9n11	552490	 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester	C14H16ClN5O3	975	989	19.20%		 w9n11	557746	met_407	234266	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.83778806	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met407	9.108225108	0.16758243	-1.01630962	-0.494988473	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.92311888	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.557251203	0.938113281	0.197886007	0	0	0	0	C24H47NO3Si2	5.188909083	black	-0.234841756	-1.255579027	-0.222979869	-1.031289174	-1.021077498	-0.996562187	-0.632728919	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46907	1	33	12915	43.343002	107.050056	-937	" 4,6-di-t-butyl-2-dimethylamino-2-methylbenzo-1,3-dioxa-2-silacyclopentene"	C17H29NO2Si	503	681	66.40%		 w9n11	483947	" methyl 3,4-di-o-acetyl-2-azido-6-bromo-2,6-dideoxy-?-d-altropyranoside"	C11H16BrN3O6	445	588	12.20%	120191-64-2	 w9n11	616598	" 7-Acetoxy-3,4-bis(trimethylsilyl)bicyclo[4.2.0]octa-1,3,5-triene"	C16H26O2Si2	401	819	2.64%	80964-21-2	 w9n11	480863	met_1023	227539	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.79575432	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met1023	9.108225108	0.16758243	-1.01630962	-0.498867374	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.90910763	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.554448954	0.938388423	0.197886007	0	0	0	0	C17H29NO2Si	2.469834831	black	1.025874209	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26053	0.999589	58	14521	48.731003	81.07003	-271	" 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one"	C19H30O6	698	698	59.40%		 w9n11	595120	" N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one"	C12H10F5NO2	680	680	30.60%		 w9n11	450441	" 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole"	C19H25N3	621	888	5.53%		 w9n11	452031	met_535	22021	500	500	500	500	500	5093	500	500	500	500	500	500	500	500	500	500	500	14.42659236	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.3143	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met535	10.16450216	0.117893236	-1.01630962	-0.809775791	-0.589696717	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.78605364	10.08195619	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.553072538	0.938523627	0.165969178	0	0	0	0	C19H30O6	1.663623258	black	1.493577164	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29462	0.999999	58	14918	50.063	81.070091	-1230	 5-(tert-Butyldiphenylsilyloxy)pent-1-en-3-one	C21H26O2Si	580	843	58.80%		 w9n11	561419	" Ethyl (Z)-(2,5-Dimethoxy-3-methylphenyl)-2-methyl-2-butenoate"	C16H22O4	546	553	15.10%		 w9n11	404027	" 3-Dimethylamino-8-methoxy-1-(3-pyridyl)-1,4-dihydroisoquinoline dihydrochloride"	C17H19N3O	537	873	11.00%		 w9n11	412744	met_638	18875	500	500	500	500	500	5783	500	500	500	500	500	500	500	500	500	500	500	14.20418902	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.49760239	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met638	10.68398268	0.098648305	-1.01630962	-0.830299313	-0.572285108	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.7119192	10.14305699	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.550465807	0.93877979	0.14810909	0	0	0	0	C21H26O2Si	1.619361425	black	-0.182226545	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47857	1	60	13226	44.385998	355.070435	-388	" 3-(N,N-Dimethylaminocarbonyl)-2-hydroxy-1'-mercapto-1,1'-binaphthyl"	C23H19NO2S	809	850	31.10%		 w9n11	632833	" 2-[4'-(2""-Chlorophenyl)-2'-thiazolylamino]-4-oxo-5H-3,1-benzoxazine"	C17H10ClN3O2S	799	843	21.90%		 w9n11	597134	" 3-[4'-(2""-Chlorophenyl)-2'-thiazolyl]-2,4-dioxo-1.2.3.4-tetrahydroquinazoline"	C17H10ClN3O2S	799	843	21.90%		 w9n11	597136	met_1080	31432	35492	37883	19945	500	500	500	500	500	17091	500	500	500	8255	500	500	11207	17053	14.93994645	15.11520625	15.20926296	14.2837395	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	14.06094919	8.965784285	8.965784285	8.965784285	13.0110525	8.965784285	8.965784285	13.45211251	14.05773794	met1080	8.554112554	0.200250487	-0.522316769	0.36262999	-0.907767027	-0.524029555	-0.436871466	-0.070112989	10.73843602	15.08813856	8.965784285	10.66417259	10.31420702	12.15854491	0	1	1	1	0	3	11.43816947	0.9388247	0.229220198	0	0	0	0	C23H19NO2S	7.999604628	black	0.235266886	0.389617678	0.463005407	0.450689377	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	0.497939712	-0.89416719	-0.91438692	-0.912222436	0.254898397	-0.914764625	-0.937350513	0.293383156	0.433628389
37138	1	7	2815	9.456	96.044876	-194	 4-(Dimethylhydrazono)-2-methyl-2-pentenal	C8H14N2O	816	877	51.90%	80569-16-0	 w9n11	74639	 trans-1-(phenylthio)-2-propionylcyclopropane	C12H14OS	795	907	22.10%	122190-12-9	 w9n11	197561	" 1-ethyl-3,3,5,5-tetramethyl-4-(1-methylethenyl)cyclohexene"	C15H26	787	840	16.50%	113831-28-0	 w9n11	199745	met_847	1369	2144	1299	500	500	500	500	500	500	1196	500	500	500	500	1028	500	500	1418	10.41890673	11.06608919	10.34318572	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.22400167	8.965784285	8.965784285	8.965784285	8.965784285	10.00562455	8.965784285	8.965784285	10.46964182	met847	10.97835498	0.089047706	-1.01630962	-0.865090799	-0.907767027	-0.810789783	-0.800946769	-0.811849602	8.965784285	10.60939388	8.965784285	9.385190081	9.312397706	9.467070129	0	0	0	0	0	0	9.547967216	0.939025458	0.137896733	0	0	0	0	C8H14N2O	10.15703003	black	0.803388305	0.787219725	0.895263448	1.302921023	1.408708302	1.457761645	0.960546073	0.912640276	0.847940382	1.073986695	-0.89416719	1.107638503	0.930839451	0.87402329	0.928810978	1.017837152	0.982603392	0.989244084
26010	1	69	14135	47.436001	98.100502	142	" tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron"	C12H11DFeO4	785	785	76.60%		 w9n11	396967	 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine	C18H19N3	759	759	23.00%	77651-74-2	 w9n11	401578	" 1,1-Dimethylethyl trans-[4-phenyl)-3-pyrrolidinyl)methyl]carbamate"	C16H24N2O2	524	855	0.22%		 w9n11	398786	met_525	4301	500	500	500	500	500	500	500	500	500	810	958	500	1128	500	2128	500	829	12.07045642	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.661778098	9.903881846	8.965784285	10.13955135	8.965784285	11.05528244	8.965784285	9.695228291	met525	6.822510823	0.337573779	-1.01630962	-1.027201521	-0.907767027	-0.797769783	-0.76565684	-0.689446834	8.965784285	10.000675	8.965784285	9.510481409	9.357039974	9.905431671	0	0	0	0	0	0	9.547882467	0.939033793	0.369999976	0	0	0	0	C12H11DFeO4	2.068060122	black	-0.250953636	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20905	1	22	14246	47.807999	121.068344	-1502	 Propyl diphenylphosphinate	C15H17O2P	538	759	57.50%		 w9n11	352719	" 3-DIPHENYLPHOSPHINYL-1,1,1,4,4,4-HEXAFLUORO-3-HYDROXY-2-BUTANON-DIPHENYLPHOSPHINATE"	C28H20F6O4P2	514	788	19.30%	69737-31-1	 w9n11	798876	" Methyl 1,5-Di-tert-Butylbicyclo[2.2.2]octa-5,7-dien-2,3-dione-7-carboxylate"	C18H24O4	499	650	11.70%		 w9n11	476498	met_377	29032	500	500	500	500	500	500	500	500	500	500	3652	500	500	500	500	500	500	14.82535634	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.83447105	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met377	8.96969697	0.175289478	-1.01630962	-0.772977596	-0.907767027	-0.909665007	-0.644576868	-0.949746451	8.965784285	10.91897497	8.965784285	9.922013206	8.965784285	8.965784285	0	0	0	0	0	0	9.547668206	0.939054866	0.203440893	0	0	0	0	C15H17O2P	2.532386766	black	0.359162617	0.376364524	0.413114985	0.446800379	0.442620438	0.330813341	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	0.263553718	0.254795672	0.575899043	0.44836687	0.480007653
27311	1	18	14755	49.515999	208.033447	-483	 Methyl 2-[2'-phenylhex-1'-enyl]-benzoate	C20H22O2	624	748	74.80%		 w9n11	450005	" 7-Amino-8-cyano-5-hydrazino-3,4-dihydro-4-phenyl-1,6-naphthyridin-2(1H)-one"	C15H14N6O	540	904	7.02%		 w9n11	447810	" 5-Amino-8-cyano-7-methoxy-3,4-dihydro-4-phenyl-1,6-naphthyridin-2(1H)-one"	C16H14N4O2	527	883	4.53%		 w9n11	448210	met_564	500	5874	500	500	500	500	500	500	500	500	500	1929	500	500	500	500	500	4413	8.965784285	12.52012755	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.91363743	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.10754403	met564	6.58008658	0.361429981	-1.01630962	-0.996730102	-0.907767027	-0.909665007	-0.733093761	-0.661661469	8.965784285	10.15056537	8.965784285	9.615068666	8.965784285	10.01303753	0	0	0	0	0	0	9.542048028	0.93960796	0.392969007	0	0	0	0	C20H22O2	4.201337976	black	-1.418631617	-1.255579027	1.4719672	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
27197	0.907398	50	13529	45.403	57.070469	-768	 1-(2-Chlorophenyl)-2-naphthol	C16H11ClO	486	730	64.30%		 w9n11	336045	 2-Chloro-2-fluoro-3-pentanone	C5H8ClFO	454	801	17.20%	78102-58-6	 w9n11	46319	" trans-7-tert-Butoxy-2,2,6-trimethylbicyclo[4.3.0]nonan-3-one"	C16H28O2	379	506	2.23%		 w9n11	330843	met_559	195043	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.5734327	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met559	9.108225108	0.16758243	-1.01630962	-0.519383355	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.83500042	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.539627512	0.93984637	0.197886007	0	0	0	0	C16H11ClO	1.256975728	black	-0.248727615	1.808041405	1.382389412	0.835031451	0.511093882	0.266061366	0.072319714	-0.006531991	-0.11032985	-0.213206651	0.012708912	-0.91438692	0.007426713	-0.261737251	-0.25125883	0.549151011	0.206059582	0.012540165
32143	1	42	2964	9.956	61.010807	191	" 2,4-Dithiapentane"	C3H8S2	848	903	57.20%	1618-26-4	 replib	7690	" 2,4-Dithiapentane"	C3H8S2	848	903	57.20%	1618-26-4	 w9n11	14771	 3-Thiabutane-1-thiol	C3H8S2	839	945	41.60%		 w9n11	14776	met_767	11205	13394	12760	104433	129841	131206	1.06E+06	1.25E+06	1.17E+06	302007	881201	966254	239575	158331	502684	370787	463472	515126	13.45185503	13.70929925	13.63934071	16.67221814	16.98638649	17.00147417	20.01563283	20.25349666	20.1580771	18.20422246	19.74911161	19.88204296	17.87011784	17.27258423	18.93929224	18.50023114	18.82212266	18.97456583	met767	17.97402597	0.006297434	1.191142248	-0.045063962	2.225158062	1.669114673	2.004967079	1.757306953	16.88669293	13.600165	20.1424022	19.27845901	18.02733144	18.76563988	1	0	0	0	0	1	17.9627995	0.940092491	0.048467697	0	0	1	1	C3H8S2	6.128044094	black	0.369237471	0.32240879	0.402834594	0.299953281	0.749458739	-0.996562187	0.31538251	0.264200844	0.301449611	0.560576041	0.325636483	0.538119677	0.064087222	0.58757602	0.610350791	0.477071576	0.418014228	0.23714126
29207	0.907398	40	13727	46.067001	69.145035	-135	 7-phenyl-2-benzyltropone	C20H16O	855	918	61.40%	128456-81-5	 w9n11	388716	" (E)-2,4,6-TRI-T-BUTYL-4-HYDROXY-1-METHOXY-1-OXO-1,.LAMBDA.*5-PHOSPHA-2,5-CYCLOHEXADIENE"	C18H33O3P	823	884	16.40%	37912-87-1	 w9n11	537290	" 4-Formyl-N-(3',5'-dimethoxyphenyl)-2-methylaniline"	C16H17NO3	815	881	12.20%		 w9n11	384734	met_621	12041	7409	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.55566759	12.85506312	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met621	9.108225108	0.16758243	-1.01630962	-0.543303541	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.79217166	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.531061761	0.940691028	0.197886007	0	0	0	0	C20H16O	1.500966712	black	-0.360904597	-0.310220779	-0.252765823	-0.262264027	-0.231342242	-0.184202686	0.049303225	-0.899620229	-0.894633495	0.143376785	0.081198947	0.027215639	0.076597798	-0.902007961	-0.914764625	-0.093305859	-0.127110927	-0.136713318
39896	1	156	12730	42.722	57.070244	-185	 Heptacosane	C27H56	888	912	12.50%	593-49-7	 replib	6114	 Heptacosane	C27H56	888	912	12.50%	593-49-7	 w9n11	645267	 Heneicosane	C21H44	871	894	6.80%	629-94-7	 replib	6403	met_891	2.00E+06	1.14E+06	1.10E+06	110664	117725	62002	83857	406419	205476	221829	51996	316851	47454	50371	46770	119369	124825	159296	20.93156857	20.12060239	20.06907209	16.75582645	16.8450612	15.92002713	16.3556436	18.63260832	17.64861037	17.75908846	15.66611302	18.27344504	15.53424208	15.62030575	15.51329581	16.86506869	16.92954738	17.28135051	met891	13.64502165	0.033862846	1.085737687	1.810758102	1.495021046	0.965860528	1.429706102	1.276579675	16.50697159	20.37374769	17.54562076	17.23288217	15.55594788	17.0253222	0	0	0	1	0	1	17.54670414	0.940744852	0.073414651	0	0	1	1	C27H56	1.335851411	black	0.491449758	0.604432315	0.672129972	0.567175359	0.662283536	0.673811384	0.762970525	0.713216875	0.657132007	-0.952450498	0.620257872	0.519668353	0.605354305	0.686724579	0.686589563	0.6394724	0.731973092	0.708377057
28161	1	68	13236	44.419998	71.085747	-1187	 Heptacosane (CAS)	C27H56	615	822	17.50%	593-49-7	 w9n11	645269	 Hexacosane (CAS)	C26H54	611	816	14.80%	630-01-3	 w9n11	620054	 Tetracosane (CAS)	C24H50	610	848	14.20%	646-31-1	 w9n11	561868	met_589	176609	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.43019934	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met589	9.108225108	0.16758243	-1.01630962	-0.532601021	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.78725597	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.530078622	0.940788071	0.197886007	0	0	0	0	C27H56	1.60030955	black	0.708110034	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23284	1	48	15138	50.801003	277.077881	-107	" (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-"	C24H47NO3Si2	930	999	28.00%		 w9n11	736956	" (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one"	C20H34O2Si	924	992	22.00%		 w9n11	552490	 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester	C14H16ClN5O3	920	989	18.60%		 w9n11	557746	met_445	172475	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.39602773	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met445	9.108225108	0.16758243	-1.01630962	-0.535754398	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.77586543	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.527800515	0.941013015	0.197886007	0	0	0	0	C24H47NO3Si2	5.454181308	black	0.68658027	0.691315914	0.70908881	0.639234767	0.55026056	0.464104431	0.565129787	0.474294615	0.398880327	0.556220767	0.471013951	0.48862199	0.507458993	0.586190042	0.498234379	0.633767757	0.552627885	0.66770923
23727	1	62	11623	39.007999	135.08078	-611	 C20 H26 N2 O4	C20H26N2O4	519	972	42.80%		 w9n11	603719	" (R,R)-5-[3-(2-Hydroxy-3-phenoxypropylamino)butyl]nicotinic acid methyl ester"	C20H26N2O4	514	964	34.50%		 w9n11	603718	" Ethyl 5-cyano-1,2-dihydro-4-phenyl-6-(phenylamino)pyridine-3-carboxylate"	C21H17N3O3	490	496	11.60%		 w9n11	605885	met_456	58135	500	42594	27768	31870	500	28669	30571	23330	35018	26163	22701	32033	21523	28709	500	28819	500	15.82711937	8.965784285	15.3783626	14.76113565	14.9599114	8.965784285	14.80720396	14.89987612	14.50989869	15.09580907	14.67524036	14.47046823	14.9672713	14.39359156	14.80921546	8.965784285	14.81473266	8.965784285	met456	11.32467532	0.07884552	0.08156173	-0.08828235	0.710946175	0.728576037	0.719598214	-0.411666106	12.89561044	13.39042209	14.73899292	14.74717255	14.72335944	10.91543374	0	0	0	0	1	1	13.70307615	0.941074128	0.1335446	0	0	0	0	C20H26N2O4	3.462899494	black	0.714568326	0.632809374	0.714091517	0.686343234	0.684097053	0.783804738	0.639415653	0.686519995	0.659397772	0.888590975	0.719198327	0.683786393	0.82188913	0.718335403	0.703952713	0.912775835	0.812432413	0.776701695
9195	1	9	6900	23.161001	73.028969	-207	" 4-Cyano-3',4'-dimethylspiro[2H-[1]benzothiopyran-2,1'-cyclopent-3'-ene]"	C16H15NS	765	864	71.90%		 w9n11	333099	 (Z)-1-(Cyclohexanon-3-yl)-1-trimethylsilyl-1-hexene	C15H28OSi	735	914	20.00%		 w9n11	330422	" 2-[1-Chloro-2-(3-bromophenyl)vinyl]-1,3-dioxolane"	C11H10BrClO2	697	867	4.79%		 w9n11	430865	met_142	8626	6455	7373	500	3361	3712	3819	4037	500	4423	3703	3485	500	500	4576	4318	3829	3149	13.074476	12.65620138	12.84803604	8.965784285	11.71467483	11.857981	11.8989792	11.97906787	8.965784285	12.11080953	11.85447883	11.76694294	8.965784285	8.965784285	12.15987134	12.07614753	11.90275194	11.62067804	met142	5.316017316	0.503966215	-0.49232857	-0.24688608	-0.348909688	-0.605949058	-0.08493571	-0.148206719	10.8461467	12.85957114	10.94794379	11.91074377	10.03047997	11.86652584	0	0	0	1	0	1	11.5230529	0.941256349	0.537167529	0	0	0	0	C16H15NS	3.153100723	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10342	1	38	10134	34.012001	121.030838	-1323	" 2,4-Di-tert-Butyl-6-methylpyridine"	C14H23N	493	493	23.40%		 w9n11	195856	" (1S,2R,3R,6S)-3-Methyl-6-tert-butyl(2-2H1)cyclohexanol"	C11H19DO	482	909	16.00%	68687-86-5	 w9n11	105472	" Methanesulfonic acid, 9-oxabicyclo[3.3.1]non-3-ylmethyl ester"	C10H18O4S	450	525	4.28%		 mainlib	4065	met_159	9389	500	8952	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.19675579	8.965784285	13.12799432	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met159	9.108225108	0.16758243	-1.01630962	-0.538853146	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.76351147	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.525329721	0.941257106	0.197886007	0	0	0	0	C14H23N	3.558474493	black	0.147196966	0.165521292	0.203448745	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13476	1	32	10533	35.351002	97.089417	-1709	 (+-)-cis-1-[2-(Hydroxymethyl)cyclohexyl]-5-chlorouracil	C11H15ClN2O3	508	752	9.19%		 w9n11	345569	" Hexane, 1-isocyano- (CAS)"	C7H13N	496	587	6.12%	15586-23-9	 w9n11	17110	" Carbonic acid, but-3-yn-1-yl pentadecyl ester"	C20H36O3	486	512	4.32%		 mainlib	92958	met_223	3385	3792	3248	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.72494012	11.88874325	11.66533592	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met223	15.65367965	0.015738588	-1.01630962	-0.549094847	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.75967309	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.524562047	0.941332971	0.048467697	0	0	1	1	C11H15ClN2O3	2.746440313	black	-0.548227795	-0.647250029	-0.615636721	-0.598544206	-0.567379346	-0.996562187	-0.576036034	-0.835050049	-0.539106791	-0.745302574	-0.669242865	-0.891717358	-0.797830394	-0.739695624	-0.753978435	-0.937350513	-0.735390282	-0.967098111
44450	1	128	11716	39.32	124.999954	-176	" 2-Propanol, 1-chloro-, phosphate (3:1)"	C9H18Cl3O4P	705	726	57.60%	13674-84-5	 mainlib	109343	" 2-Propanol, 1-chloro-, phosphate (3:1)"	C9H18Cl3O4P	705	726	57.60%	13674-84-5	 w9n11	530776	" 2-Propanol, 1-chloro-, phosphate (3:1)"	C9H18Cl3O4P	705	726	57.60%	13674-84-5	 w9n11	530778	met_971	523064	587636	501132	33800	47208	20493	23620	38507	46755	37051	53865	15465	24234	38339	75009	40976	23750	41445	18.99662795	19.16456326	18.93483114	15.04473563	15.52674374	14.32284358	14.52772134	15.23283311	15.51283304	15.17722486	15.71706053	13.91671921	14.56474493	15.22652509	16.19477609	15.32249154	14.53563989	15.33891044	met971	11.01298701	0.087975881	0.656073025	1.442185944	0.807979682	0.901821455	0.770644562	0.73544912	14.96477432	19.03200745	15.09112916	14.93700154	15.32868204	15.06568062	0	0	1	0	0	1	15.89090016	0.941719737	0.137896733	0	0	0	0	C9H18Cl3O4P	3.179042574	black	0.045346377	-0.057843483	0.060527723	-1.031289174	-0.3537571	-0.996562187	-0.929047357	-0.418317027	-0.372372159	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21042	1	27	14363	48.201	81.070107	-345	" (8R,9R)-8-Methoxyisocaryolan-9-ol"	C16H28O2	641	645	50.50%		 w9n11	330856	" 3-Cyano-4-hydroxypyridazo[1,6-a]quinolinium inner salt"	C13H7N3O	638	862	44.60%		 w9n11	239985	" 2,5-diphenyl-3-(phenylthio)pyrrolidine"	C22H21NS	550	743	3.89%	61193-42-8	 w9n11	545412	met_385	20154	500	500	500	500	500	3920	500	500	500	500	500	500	500	500	500	500	500	14.29877858	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.93663794	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met385	10.16450216	0.117893236	-1.01630962	-0.821570529	-0.62557025	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.74344905	9.956068836	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.519374148	0.941845981	0.165969178	0	0	0	0	C16H28O2	1.681917533	black	1.189819959	1.160341659	1.115174683	1.165933657	1.132028869	0.921306199	0.858719138	0.78558264	0.694050007	1.052521187	0.88328695	0.707680985	0.928092599	0.966882131	0.975332096	1.104678938	1.041149331	1.123079102
29333	1	47	16030	53.793999	277.07782	-103	" (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-"	C24H47NO3Si2	933	999	27.30%		 w9n11	736956	" (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one"	C20H34O2Si	926	992	20.90%		 w9n11	552490	 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester	C14H16ClN5O3	923	989	18.50%		 w9n11	557746	met_627	152153	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	17.21516325	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met627	9.108225108	0.16758243	-1.01630962	-0.552444688	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.71557727	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.515742883	0.942205395	0.197886007	0	0	0	0	C24H47NO3Si2	5.150719879	black	0.185203214	-0.633452575	-0.706601904	-0.350022783	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	0.066843947	-0.91438692	-0.098767183	0.515799943	-0.914764625	-0.006234812	-0.349472006	-0.475629995
30672	0.999998	131	14069	47.214001	115.058525	-248	 3-Cyano-4-(1-phenyl-2(1H)-oxopyrid-3-yl)-6-phenyl-2(1H)-pyridone	C23H15N3O2	790	790	77.90%	89818-11-1	 w9n11	617621	" 1,3-BIS(DIFLUOROMETHYLSILYL)-2,2,4,4,6,6-HEXAMETHYLCYCLOTRISILAZANE"	C8H25F4N3Si5	722	722	11.80%	62978-28-3	 w9n11	642201	" 2,3,8,9-Tetramethoxybenzo[c]phenanthridin-12-ol"	C21H19NO5	661	661	2.05%	82359-55-5	 w9n11	617341	met_706	500	17692	500	500	500	500	500	500	500	500	500	500	500	1137	1819	500	500	500	8.965784285	14.11080953	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.15101654	10.82892983	8.965784285	8.965784285	8.965784285	met706	10.00865801	0.124287885	-1.01630962	-0.854874778	-0.907767027	-0.619516007	-0.920334869	-0.949746451	8.965784285	10.6807927	8.965784285	8.965784285	9.981910217	8.965784285	0	0	0	0	0	0	9.512011154	0.942575039	0.172066497	0	0	0	0	C23H15N3O2	2.436957736	black	-1.418631617	-1.255579027	1.192637369	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47806	1	7	7458	25.034	344.992523	-367	" 5,5'-Bis[(trimethylsilyl)ethynyl]-2,2'-bithiazole"	C16H20N2S2Si2	828	828	17.40%		 w9n11	606718	 4-[Tris(trimethylsilyl)silyl]butyl p-toluenesulfonate	C20H42O3SSi4	823	823	14.00%		 w9n11	753202	 rac-1-(2-Methyl-1-naphthyl)-3-(2-pyridyl)isoquinoline	C25H18N2	808	808	8.49%		 w9n11	580021	met_1076	500	1873	2260	1713	1384	1666	3729	500	3810	11223	3595	3754	4429	2982	3323	500	4408	3453	8.965784285	10.87113518	11.14210706	10.74230944	10.43462823	10.70217269	11.86457308	8.965784285	11.89557528	13.45417075	11.81177606	11.87421293	12.11276528	11.54206454	11.69827058	8.965784285	12.10590851	11.75363462	met1076	11.0995671	0.085347506	-0.55364614	-0.942785003	-0.361864328	-0.107885828	0.048885439	-0.40523421	10.62637012	10.32634218	10.90864422	12.38005325	11.7843668	10.9417758	1	0	0	0	0	1	11.26823645	0.943037552	0.137896733	0	0	0	0	C16H20N2S2Si2	13.78095882	black	-1.418631617	-0.745827535	-0.663895858	-0.536216902	-0.609741949	-0.514979568	-0.102993012	-0.899620229	-0.082979742	0.325214094	-0.102905655	-0.075652122	-0.023146597	-0.165217506	-0.135293381	-0.937350513	-0.078153334	-0.200198782
26086	1	32	14736	49.452003	121.066528	-1275	" (E)-2-Acetylvinyl-1,1-dibromo-3-methylcyclopropane"	C8H10Br2O	519	856	29.80%		 w9n11	407643	" 2-Amino-5-bromo-4,6-dimethylpyrimidine"	C6H8BrN3	519	681	29.80%		 w9n11	183375	" 1-Bromo-1,1-difluoropentan-4-one"	C5H7BrF2O	516	846	26.30%		 w9n11	180031	met_536	25951	500	500	500	500	500	500	500	500	500	500	2657	500	500	500	500	500	500	14.66350251	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.37558251	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met536	8.96969697	0.175289478	-1.01630962	-0.787913571	-0.907767027	-0.909665007	-0.688688406	-0.949746451	8.965784285	10.86502369	8.965784285	9.769050361	8.965784285	8.965784285	0	0	0	0	0	0	9.506285382	0.943142766	0.203440893	0	0	0	0	C8H10Br2O	2.448162272	black	-0.945917181	-1.1159099	-1.06915108	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
33098	1	33	7704	25.859001	85.0998	-1562	 2-Isopropylpiperazine	C7H16N2	582	697	12.60%	84468-53-1	 mainlib	54808	 2-Isopropylpiperazine	C7H16N2	581	696	12.60%	84468-53-1	 w9n11	34076	" 1,1-Dideuterocyclododecane"	C12H22D2	563	637	6.09%	1203-02-7	 w9n11	105751	met_795	3814	500	500	500	500	500	500	500	500	500	500	500	5448	500	500	500	500	1644	11.89708913	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.41151099	8.965784285	8.965784285	8.965784285	8.965784285	10.68299458	met795	9.489177489	0.147878161	-1.01630962	-1.043199965	-0.907767027	-0.585172807	-0.920334869	-0.79228613	8.965784285	9.942885899	8.965784285	8.965784285	10.11435985	9.538187718	0	0	0	0	0	0	9.505400408	0.943230574	0.197413702	0	0	0	0	C7H16N2	3.290915995	black	0.506420336	0.536039297	0.154154201	0.920718112	0.906757655	0.92238563	1.028993308	1.050321424	1.229147011	0.78073335	0.921019079	1.093424724	1.06760094	1.100991	1.074251644	0.529854266	0.472488594	0.612374757
13803	0.99985	187	11792	39.575001	133.068542	-633	 N-7-(2-hydroxyethyl)guanine	C7H9N5O2	491	646	45.70%		 w9n11	167704	" 1,5-Diazabicyclo[4.4.0]dec-5-en-2-one"	C8H12N2O	410	588	4.84%		 mainlib	142458	" 1,5-Diazabicyclo[4.4.0]dec-5-en-2-one"	C8H12N2O	410	588	4.84%		 w9n11	70130	met_233	17519	11928	12226	500	500	6620	500	500	4127	5387	500	2069	1323	500	500	500	500	5921	14.09663281	13.54206454	13.57766485	8.965784285	8.965784285	12.6926155	8.965784285	8.965784285	12.01087772	12.39526635	8.965784285	11.01471793	10.36959735	8.965784285	8.965784285	8.965784285	8.965784285	12.53162514	met233	10.68398268	0.098648305	-0.671767439	-0.006173519	-0.626568184	-0.777464625	-0.397964955	-0.622775173	10.20806136	13.7387874	9.980815431	10.79192285	9.433721972	10.1543979	0	1	0	1	1	3	10.81992911	0.943449929	0.14810909	0	0	0	0	C7H9N5O2	3.362439384	black	0.622115218	0.486901164	0.433960338	0.02770833	-0.075580011	-0.218064243	0.011790701	-0.126022051	-0.209956761	0.036176223	-0.392592237	0.007180606	-0.189745062	-0.435994881	-0.105901931	-0.044465619	-0.112371605	-0.136419598
26032	1	57	14544	48.807999	81.070068	-288	" 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one"	C18H17NO3	756	768	63.80%		 w9n11	451747	" 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one"	C19H30O6	737	737	31.00%		 w9n11	595120	" N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one"	C12H10F5NO2	652	652	2.78%		 w9n11	450441	met_530	16751	500	500	500	500	500	3889	500	500	500	500	500	500	500	500	500	500	500	14.0319596	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.92518352	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met530	10.16450216	0.117893236	-1.01630962	-0.846192754	-0.626658287	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.65450939	9.952250696	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.500822588	0.943685055	0.165969178	0	0	0	0	C18H17NO3	1.660999624	black	1.903861227	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.921868056	1.099712189
33048	1	9	1107	3.725	69.033562	-124	" 1H-1,2,3-Triazole"	C2H3N3	918	999	12.70%	288-36-8	 w9n11	1470	" 1H-1,2,3-Triazole (CAS)"	C2H3N3	918	999	12.70%	288-36-8	 w9n11	1471	" 1H-1,2,3-Triazole"	C2H3N3	918	999	12.70%	288-36-8	 mainlib	33982	met_794	34917	38074	35542	11954	10510	12757	8633	8816	11223	19467	13090	12852	12166	15760	20220	40440	25012	86637	15.09164199	15.21651852	15.11723725	13.54520583	13.35947505	13.63900148	13.07564627	13.10590851	13.45417075	14.24874295	13.67617748	13.64970527	13.57056729	13.94397991	14.30349538	15.30349538	14.6103328	16.40269567	met794	17.55844156	0.007435823	0.251251314	0.377164175	0.282136732	0.506096276	0.467736794	0.838106442	13.51456078	15.14179925	13.21190851	13.85820856	13.93934753	15.43884128	0	1	0	0	0	1	14.31802103	0.943884686	0.048467697	0	0	1	1	C2H3N3	18.53249987	black	1.632821811	1.826873141	1.922704701	2.23555844	1.870732975	1.872224167	2.103767637	1.855423037	1.903446767	1.813632152	1.895541716	1.976303522	1.862890773	1.940818373	2.256292618	2.067023044	2.013935407	2.108341295
19686	1	50	8952	30.046	134.037399	-1618	" 5-p-Tolylbicyclo[2.1.1]hexan-1,5-diol"	C13H16O2	445	633	33.50%		 w9n11	192415	 carveol 2	C10H16O	420	685	10.20%		 w9n11	71648	 8-[3-Oxo-2-(pent-2-en-1-yl)cyclopent-4-enyl]oct-6-ynoic acid	C18H24O3	417	477	9.02%		 mainlib	86376	met_338	10460	4340	3637	1283	1150	1403	2396	500	1622	2213	1659	1512	1841	1455	1540	1485	1492	1361	13.35259523	12.08347933	11.82853321	10.32530546	10.16741815	10.45429929	11.22641219	8.965784285	10.6635581	11.11178774	10.69609817	10.56224242	10.84627391	10.50680344	10.58871464	10.53624722	10.54303182	10.41045135	met338	9.835497836	0.131752695	-0.640241138	-0.366454888	-0.536252741	-0.431350028	-0.402887297	-0.526807692	10.3156743	12.42153592	10.28525153	10.79004278	10.64726399	10.4965768	0	1	0	0	0	1	10.9281342	0.943955675	0.17919689	0	0	0	0	C13H16O2	4.461072988	black	-0.635660288	-0.483581681	-0.071208263	0.812594802	0.839009373	0.968195643	-0.154111886	-0.587780716	-0.693034608	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46725	1	50	12435	41.731998	247.205475	-526	" 5-amino-2-(p-chlorophenyl)-2-methyl-2H-[1,2,4]triazolo[1,5-a][1,3,5]triazine"	C11H11ClN6	726	786	34.10%	132685-80-4	 w9n11	356575	" 5-Amino-2-methyl-2-(p-chlorophenyl)-2,3-dihydro[1,2,4]triazolo[1,5-a][1,3,5]triazine"	C11H11ClN6	726	786	34.10%		 w9n11	356576	" 1-Allyl-3,5-bis(trimethylsilyl)benzene"	C15H26Si2	682	736	7.38%		 w9n11	358491	met_1018	4674	5978	8431	500	1824	4688	4867	500	3729	500	4979	500	3561	500	1708	3013	8123	4977	12.19044202	12.54544718	13.04148804	8.965784285	10.83289001	12.19475685	12.24881706	8.965784285	11.86457308	8.965784285	12.2816403	8.965784285	11.79806672	8.965784285	10.73809226	11.55698496	12.98779693	12.28106067	met1018	4.554112554	0.602132059	-0.543505717	-0.320475432	-0.328228484	-0.474418965	-0.613036098	-0.035888688	10.66447705	12.59245908	11.02639148	10.07106962	10.50064775	12.27528085	0	0	1	1	0	2	11.29316976	0.944329828	0.634315988	0	0	0	0	C11H11ClN6	5.923643411	black	-0.52591119	-0.297887453	-0.137627654	-1.031289174	-0.498212586	-0.101015392	0.006503205	-0.899620229	-0.091568427	-0.952450498	0.027729123	-0.91438692	-0.112054311	-0.902007961	-0.409194623	-0.217792453	0.165237509	-0.055111121
29512	1	64	15985	53.643002	147.075409	-111	" 5-(2'-Isopropyl-2,4'-bithiazolyl-4-yl)-(3S)-methoxy-(2S)-methyl-4-penten-1-ol"	C16H22N2O2S2	762	782	96.60%		 w9n11	559810	" 6-Bromo-7-nitro-2,3-naphthalenedicarboxylic anhydride"	C12H4BrNO5	586	596	1.89%	80964-39-2	 w9n11	519460	 1-Bromo-1'-dimethylaminomethylferrocene	C13H16BrFeN	563	573	0.69%		 w9n11	519567	met_640	5005	500	500	500	500	500	1125	1988	500	500	500	500	500	1356	500	500	500	500	12.28915435	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.13570929	10.95710204	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.40514146	8.965784285	8.965784285	8.965784285	8.965784285	met640	11.2034632	0.082288057	-1.01630962	-1.007019936	-0.611443574	-0.772451076	-0.920334869	-0.949746451	8.965784285	10.07357431	10.01953187	8.965784285	9.445570011	8.965784285	0	0	0	0	0	0	9.494048952	0.944358338	0.136810205	0	0	0	0	C16H22N2O2S2	2.741744562	black	0.856821633	0.919601014	0.932337291	0.38129204	0.245385996	0.069110246	0.409148133	0.275305418	0.257549158	0.521450776	0.3000357	0.409661434	0.487816819	0.488746444	0.245671438	0.251770309	0.142441436	0.44534593
30573	1	13	11530	38.695999	121.065094	445	 rac-1-(2-Methyl-1-naphthyl)-3-(2-pyridyl)isoquinoline	C25H18N2	938	938	90.80%		 w9n11	580021	" 2,2-Dimethyl-5-[piperidino(p-methoxyphenyl)methylene]-1,3-dioxane-4,6-dione"	C19H23NO5	801	801	3.30%		 w9n11	576620	" 2-Methyl-3-pentyl-4,5-diphenyl-1-propyl-1H-pyrrole"	C25H31N	785	785	1.90%		 w9n11	577182	met_699	500	500	500	500	500	500	500	500	500	500	500	500	114343	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.80300852	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met699	15.75757576	0.015116027	-1.01630962	-1.313702649	-0.907767027	-0.171615141	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	11.57819236	8.965784285	0	0	0	0	0	0	9.4882659	0.944933919	0.048467697	0	0	1	1	C25H18N2	3.128620455	black	-1.418631617	-1.255579027	1.192637369	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13268	1	36	10893	36.559002	121.05397	-1558	" 1,7,11,11-Tetramethylcycloheptano[a,g]bicyclo[2.2.1]heptane-2,9-diol ketone (Diol I ketone)"	C15H22O2	490	628	36.40%		 w9n11	278287	" 3-Methyl-4-trichloromethyl-1,2-oxathietane-2,2-dioxide"	C4H5Cl3O3S	461	607	10.30%	22721-89-7	 mainlib	102186	" 3-Methyl-4-trichloromethyl-1,2-oxathietane-2,2-dioxide"	C4H5Cl3O3S	461	607	10.30%	22721-89-7	 w9n11	287250	met_211	6687	500	4324	500	500	500	500	500	500	500	980	500	500	500	500	500	500	500	12.7071434	8.965784285	12.07815081	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.936637939	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met211	9.004329004	0.173334757	-1.01630962	-0.680996174	-0.907767027	-0.909665007	-0.830360476	-0.949746451	8.965784285	11.2503595	8.965784285	9.289402169	8.965784285	8.965784285	0	0	0	0	0	0	9.487422904	0.945017881	0.203129596	0	0	0	0	C15H22O2	3.3111946	black	0.403762474	0.340018209	0.301776295	-1.031289174	-0.080748688	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16088	0.985385	56	10891	36.552002	177.053894	196	 3-Bromo-maleimide	C4H2BrNO2	855	855	45.50%		 w9n11	118789	 1-Fluoro-2-chloro-4-nitrobenzene	C6H3ClFNO2	855	855	45.50%		 w9n11	118834	" 4-Ethyl-3,5-dichloropyridine"	C7H7Cl2N	780	780	5.91%		 w9n11	118923	met_265	6737	8395	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.71789058	13.03531461	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met265	10.32034632	0.111793734	-1.01630962	-0.604539502	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.57299649	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.487226726	0.945037422	0.161149479	0	0	0	0	C4H2BrNO2	4.843890466	black	-0.370053709	-0.52026449	-0.500405746	-1.031289174	-1.021077498	-0.21204888	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.277874017	-0.937350513	-0.944790729	-0.967098111
16598	1	17	7382	24.778999	70.074005	-187	" 4-tert-Butyl-3,1-benzoxathiin"	C12H16OS	683	683	95.60%		 w9n11	203452	 2-(2'-Hydroxyethyl)-benzoxazole	C9H9NO2	526	892	2.44%		 w9n11	92354	" 1-Phenyl-1,3-heptanediol"	C13H20O2	476	675	0.49%		 w9n11	204708	met_284	1554	2860	1269	500	500	500	500	500	500	500	500	500	500	500	2414	500	500	500	10.60177079	11.48179943	10.30947635	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.23720996	8.965784285	8.965784285	8.965784285	met284	11.56709957	0.072353073	-1.01630962	-0.814256714	-0.907767027	-0.693682101	-0.920334869	-0.949746451	8.965784285	10.79768219	8.965784285	8.965784285	9.722926177	8.965784285	0	0	0	0	0	0	9.483592244	0.945399597	0.125288709	0	0	0	0	C12H16OS	2.827959475	black	0.147196966	0.165521292	0.203448745	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7285	1	46	10664	35.789997	109.076912	-1502	" Tricyclo[4.3.1.1(3,8)]undecan-1-amine"	C11H19N	529	535	15.70%	31083-61-1	 mainlib	15990	" Tricyclo[4.3.1.1(3,8)]undecan-1-amine"	C11H19N	529	535	15.70%	31083-61-1	 w9n11	97390	" Benzene, 1,4-dibromo- (CAS)"	C10H15DO2	525	570	13.20%	106-37-6	 w9n11	275370	met_99	3524	2531	2942	500	500	500	500	500	500	500	500	500	500	513	500	500	500	500	11.78299821	11.30549179	11.52258153	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.002815016	8.965784285	8.965784285	8.965784285	8.965784285	met99	15.72294372	0.015320875	-1.01630962	-0.608935441	-0.907767027	-0.906134868	-0.920334869	-0.949746451	8.965784285	11.53702384	8.965784285	8.965784285	8.978127862	8.965784285	0	0	0	0	0	0	9.482500912	0.945508402	0.048467697	0	0	1	1	C11H19N	3.047692684	black	1.304641426	1.400325075	1.628326996	1.868615177	1.7605888	1.834905384	1.955461761	1.872436395	1.856748813	1.351123317	1.892661954	2.035012619	1.873995564	1.779177198	1.798566735	2.197167204	2.130299919	2.008979065
21296	1	36	16074	53.940998	107.081459	-481	 Ethyl 2-Cyano-2-(p-methylphenyl)-3-methylpentanoate	C16H21NO2	693	848	36.80%		 w9n11	349998	" 3,5-Di-tert-butyl-3-ethoxy-3H-1,2-dithiole"	C13H24OS2	682	839	25.20%		 w9n11	351730	" 5,6-Propylene-4-(trifluoromethyl)pyridin-2(1H)-one"	C9H8F3NO	665	819	13.80%		 w9n11	188481	met_393	6036	2462	500	500	500	500	500	1773	500	500	500	500	500	500	500	500	500	500	12.55937709	11.26561505	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.79197682	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met393	9.385281385	0.153041276	-1.01630962	-0.776987151	-0.737929707	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.93025881	9.57451513	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.480425358	0.945715403	0.197886007	0	0	0	0	C16H21NO2	1.985159025	black	-1.418631617	-0.634995856	-1.266897303	0.303224548	0.149844399	-0.311546002	-0.929047357	-0.899620229	-0.609292507	-0.952450498	-0.89416719	-0.91438692	-0.485349907	-0.902007961	-0.549357994	-0.937350513	-0.944790729	-0.967098111
23450	1	38	10017	33.618999	163.078323	356	" 1-[(2',6'-Dichlorobenzoyl)oxy]-2-heptene"	C14H16Cl2O2	861	861	32.60%		 w9n11	425799	" Ethyl 3-[1-(2,6-dichlorobenzoyl)-5-formylpyrrol-2-yl]prop-2-enoate"	C17H13Cl2NO4	858	858	28.80%	95883-22-0	 w9n11	616845	" Methyl 3-[1-(2,6-dichlorobenzoyl)-5-formylpyrrol-2-yl]prop-2-enoate"	C16H11Cl2NO4	855	855	25.50%	95883-21-9	 w9n11	588560	met_453	13490	1733	19475	885	500	500	500	500	500	500	500	500	500	500	500	582	500	500	13.71960273	10.75905594	14.24933571	9.789533645	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.184875343	8.965784285	8.965784285	met453	8.588744589	0.198061701	-0.939790304	-0.227117766	-0.907767027	-0.909665007	-0.920334869	-0.92946644	9.240367405	12.90933146	8.965784285	8.965784285	8.965784285	9.038814637	0	1	1	1	1	4	9.76909979	0.945877062	0.226954423	0	0	0	0	C14H16Cl2O2	4.850778662	black	0.112047078	0.314999179	0.259763786	-0.002055132	-0.15551387	-0.996562187	0.056396849	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29413	1	102	13381	44.906002	56.062069	-825	" 4-brom-5-(phenylthio)tricyclo[4.1.0.0(2,7)]hept-3-en"	C13H11BrS	722	960	11.90%	107728-94-9	 w9n11	402672	 CHLORINE MONOFLUORIDE	ClF	712	999	8.36%	7790-89-8	 w9n11	495	" 2,5-Furandione, dihydro- (CAS)"	C4H4O3	712	999	8.36%	108-30-5	 w9n11	10189	met_632	1.04E+06	315955	286348	5888	26355	23312	17867	109886	46603	37993	500	23641	21481	500	500	51151	50448	44710	19.9881521	18.26935957	18.12741	12.52356196	14.68578907	14.50878516	14.1250098	16.74564807	15.50813521	15.21344601	8.965784285	14.52900344	14.39077354	8.965784285	8.965784285	15.64247482	15.62250945	15.44830993	met632	14.42424242	0.025239968	0.360567137	1.379279438	0.909985879	-0.398780991	0.207260239	0.875087325	13.9060454	18.79497389	15.45959769	12.90274458	10.77411404	15.57109807	0	0	1	1	0	2	14.70050565	0.945956944	0.062608982	0	0	1	1	C13H11BrS	1.248431535	black	0.545157327	-1.255579027	-1.266897303	-1.031289174	-1.021077498	0.47606471	-0.929047357	0.395865394	-0.894633495	-0.952450498	-0.89416719	0.304634485	-0.912222436	-0.902007961	0.05277377	-0.937350513	-0.944790729	-0.967098111
30581	1	65	13381	44.906002	56.062069	-1709	 1-Butanol (CAS)	C4H10O	477	890	20.80%	71-36-3	 w9n11	2595	" Butane, 1-methoxy-"	C5H12O	468	814	15.10%	628-28-4	 w9n11	6318	" Butane, 1-methoxy- (CAS)"	C5H12O	468	814	15.10%	628-28-4	 w9n11	6322	met_700	1.04E+06	315955	286348	5888	26355	23312	17867	109886	46603	37993	500	23641	21481	500	500	51151	50448	44710	19.9881521	18.26935957	18.12741	12.52356196	14.68578907	14.50878516	14.1250098	16.74564807	15.50813521	15.21344601	8.965784285	14.52900344	14.39077354	8.965784285	8.965784285	15.64247482	15.62250945	15.44830993	met700	14.42424242	0.025239968	0.360567137	1.379279438	0.909985879	-0.398780991	0.207260239	0.875087325	13.9060454	18.79497389	15.45959769	12.90274458	10.77411404	15.57109807	0	0	1	1	0	2	14.70050565	0.945956944	0.062608982	0	0	1	1	C4H10O	1.248431535	black	0.067552493	0.037613552	0.045370587	-1.031289174	0.158263015	-0.996562187	-0.929047357	-0.899620229	-0.894633495	0.245546494	-0.89416719	0.216260057	0.725386024	0.337594427	0.348601967	-0.937350513	-0.944790729	-0.967098111
28127	0.804842	150	13022	43.702003	97.101273	-1709	" 1-Allyl-3,5-bis(trimethylsilyl)benzene"	C15H26Si2	473	615	17.50%		 w9n11	358491	" N-(5,6-dihydrobenzo[h]quinazolin-4-yl)-trans-4-hydroxy-L-proline"	C17H17N3O3	472	776	16.80%	97249-03-1	 w9n11	494238	" (5,7-Di-tert-butylbenzothiazol-2-yl)amine"	C15H22N2S	465	609	12.90%		 w9n11	358427	met_587	102690	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	16.64793617	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met587	9.108225108	0.16758243	-1.01630962	-0.604788765	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.52650158	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.477927744	0.945964617	0.197886007	0	0	0	0	C15H26Si2	2.221895253	black	0.53906933	0.59798968	-0.232964788	-1.031289174	-0.176436728	-0.160044011	-0.011188518	-0.02544047	-0.06936715	0.117995028	-0.051554848	-0.101484717	-0.912222436	-0.902007961	-0.088737649	0.11171441	-0.020796119	-0.048312062
29479	1	195	13086	43.916	129.059692	-857	" (1S,4R,5R)-4-Hydroxy-2-oxa-6-azabicyclo[3.3.0]octane"	C6H11NO2	588	910	32.30%		 w9n11	35226	 [5-(Phenylthiomethyl)tetrahydrofuran-2-yl]acetic acid	C13H16O3S	533	814	6.25%		 w9n11	328828	" Adipic acid, isohexyl tridec-2-yn-1-yl ester"	C25H44O4	532	654	6.01%		 mainlib	113449	met_639	149016	140108	122562	16783	11491	7172	12960	9261	8932	18098	9817	12053	15515	14550	8386	9728	7671	17564	17.18510772	17.09617981	16.90315222	14.034713	13.48821673	12.80815977	13.6617781	13.17695227	13.12476754	14.14354265	13.2610665	13.55710466	13.92137608	13.82873153	13.03376711	13.24792751	12.90519895	14.10033382	met639	11.72294372	0.068442795	0.231929427	0.902919979	0.314000903	0.407411567	0.410382637	0.279852558	13.4436965	17.06147992	13.32116597	13.6539046	13.59462491	13.41782009	0	1	0	0	1	2	14.2097991	0.946086318	0.120441542	0	0	0	0	C6H11NO2	2.938785226	black	0.156652478	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.127720398	-0.899620229	-0.894633495	0.618904032	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23304	1	29	15796	53.009003	208.03331	-573	" 7-(Methylthio)acenaphtho[1,2-c]furan"	C15H10OS	715	785	64.40%		 w9n11	289957	" 1,9-Dimethyl-2-(2-hydroxyethyl)carbazole"	C16H17NO	693	759	25.40%		 w9n11	293196	" 1,3-Dihydro-1-methoxy-3-(o-tolyl)isobenzofuran"	C16H16O2	645	706	5.27%		 w9n11	296844	met_447	500	2996	500	500	500	500	500	500	500	500	500	3052	500	500	500	500	500	2769	8.965784285	11.54882191	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.57553925	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.43514934	met447	7.064935065	0.314883794	-1.01630962	-1.083350105	-0.907767027	-0.909665007	-0.669467183	-0.723316983	8.965784285	9.826796826	8.965784285	9.835702605	8.965784285	9.788905969	0	0	0	0	0	0	9.476594794	0.946097673	0.34618056	0	0	0	0	C15H10OS	3.924490147	black	0.915213135	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16465	0.907397	208	12034	40.387001	85.028877	-1051	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	531	610	26.20%	730-46-1	 replib	12299	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	531	610	26.20%	730-46-1	 w9n11	336434	 Tetrahydropyranyl ether of citronellol	C15H28O2	516	664	15.90%		 mainlib	54642	met_274	227504	144491	140742	9483	9569	7906	13625	7603	6737	11999	8515	5001	6095	8905	6328	9711	10594	7495	17.79553239	17.14062011	17.10269339	13.21112782	13.22415245	12.94873224	13.73396861	12.89235308	12.71789058	13.55062656	13.05579081	12.28800089	12.57341051	13.1203999	12.62753388	13.24540415	13.37095979	12.87171276	met274	9.835497836	0.131752695	0.14377161	0.981642689	0.256817212	0.17431774	0.213103719	0.209808234	13.12800417	17.34628196	13.11473742	12.96480609	12.77378143	13.16269224	0	1	1	1	0	3	13.87245983	0.946335714	0.17919689	0	0	0	0	C16H30O2	2.105352586	black	1.238908255	-1.255579027	0.778179448	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19310	1	203	12034	40.387001	85.028877	-1647	" Sulfurous acid, isohexyl 2-propyl ester"	C9H20O3S	527	920	12.90%		 mainlib	9793	" Sulfurous acid, isohexyl 2-propyl ester"	C9H20O3S	527	920	12.90%		 w9n11	202439	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	524	618	11.40%	730-46-1	 mainlib	54860	met_330	227504	144491	140742	9483	9569	7906	13625	7603	6737	11999	8515	5001	6095	8905	6328	9711	10594	7495	17.79553239	17.14062011	17.10269339	13.21112782	13.22415245	12.94873224	13.73396861	12.89235308	12.71789058	13.55062656	13.05579081	12.28800089	12.57341051	13.1203999	12.62753388	13.24540415	13.37095979	12.87171276	met330	9.835497836	0.131752695	0.14377161	0.981642689	0.256817212	0.17431774	0.213103719	0.209808234	13.12800417	17.34628196	13.11473742	12.96480609	12.77378143	13.16269224	0	1	1	1	0	3	13.87245983	0.946335714	0.17919689	0	0	0	0	C9H20O3S	2.105352586	black	0.184179244	0.281094652	0.416945899	-0.481857431	-1.021077498	-0.996562187	-0.929047357	0.010857796	-0.894633495	-0.251155455	-0.214042785	-0.366924392	-0.912222436	-0.902007961	-0.473197067	-0.937350513	-0.355408194	-0.025466762
20558	1	99	12034	40.387001	85.028877	-1275	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	544	630	26.00%	730-46-1	 mainlib	54860	" 1-Decanol, 10-[(tetrahydro-2H-pyran-2-yl)oxy]-"	C15H30O3	513	596	7.09%	43047-93-4	 mainlib	54855	" 1-Decanol, 10-[(tetrahydro-2H-pyran-2-yl)oxy]-"	C15H30O3	513	596	7.09%	43047-93-4	 w9n11	347410	met_361	227504	144491	140742	9483	9569	7906	13625	7603	6737	11999	8515	5001	6095	8905	6328	9711	10594	7495	17.79553239	17.14062011	17.10269339	13.21112782	13.22415245	12.94873224	13.73396861	12.89235308	12.71789058	13.55062656	13.05579081	12.28800089	12.57341051	13.1203999	12.62753388	13.24540415	13.37095979	12.87171276	met361	9.835497836	0.131752695	0.14377161	0.981642689	0.256817212	0.17431774	0.213103719	0.209808234	13.12800417	17.34628196	13.11473742	12.96480609	12.77378143	13.16269224	0	1	1	1	0	3	13.87245983	0.946335714	0.17919689	0	0	0	0	C16H30O2	2.105352586	black	-0.593332092	-0.667737433	-0.599205989	-1.031289174	-1.021077498	0.411905442	1.40621363	1.490698162	1.413594972	0.633531831	0.881123968	0.887657705	0.131518362	-0.902007961	0.120581826	0.807835072	0.95452188	0.950734666
30179	1	59	13128	44.056999	149.024338	-158	" 2,3,3,4,4,5,5-Heptafluoro-1-(2-methyl-1-phenyl-1-propenyl)cyclopentene"	C15H11F7	849	849	57.30%		 w9n11	526444	" (Z)-1,3,5-Triisopropyl-2-propenylselanylbenzene"	C18H28Se	824	824	17.50%		 w9n11	527440	 3-(1'-Hydroxycyclohexyl)-1-[2'-(methylseleno)phenyl]-propenone	C16H20O2Se	820	820	14.80%		 w9n11	526739	met_670	98793	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	16.5921212	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met670	9.108225108	0.16758243	-1.01630962	-0.609939407	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.50789659	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.474206746	0.946336145	0.197886007	0	0	0	0	C15H11F7	3.382534929	black	1.105601879	2.276311137	1.802195153	1.463577503	1.212134844	-0.996562187	1.092377475	-0.899620229	1.624438646	1.236238992	1.241624919	-0.91438692	1.164318572	-0.902007961	1.011476453	-0.937350513	1.201013699	1.447230539
1893	1	9	2528	8.493	62.990349	139	" Methane, sulfinylbis- (CAS)"	C2H6OS	877	877	76.30%	67-68-5	 w9n11	3092	 Dimethyl Sulfoxide	C2H6OS	863	863	76.30%	67-68-5	 w9n11	3091	 Dimethyl Sulfoxide	C2H6OS	863	863	76.30%	67-68-5	 replib	7755	met_38	500	500	500	500	500	500	98162	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.58287702	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met38	16.70995671	0.010410436	-1.01630962	-1.313702649	-0.184231211	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	11.5048152	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.473590467	0.946397706	0.048467697	0	0	1	1	C2H6OS	7.416737195	black	-0.815075305	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7525	0.980184	37	8905	29.889	146.037155	-937	 Radarin A	C28H39NO2	497	631	59.80%		 w9n11	704711	 Naloamine	C17H24N2	458	794	14.10%		 w9n11	342674	" tetramethyl (+-)-(2?,5?,8?,11?,12?,15?)-21,22-dioxo-23,24-dioxaheptacyclo[10.6.3.1(2,11).1(5,8).1(15,18).0(4,9)]tetracosa-3,6,9,13,16,19-"	C30H24O12	457	635	13.60%	135524-20-8	 w9n11	794861	met_103	3282	2192	1727	643	683	737	500	1020	1048	1611	500	955	1080	500	1240	500	674	760	11.68035952	11.09803208	10.75405237	9.328674927	9.415741768	9.525520809	8.965784285	9.994353437	10.033423	10.65374078	8.965784285	9.899356923	10.0768156	8.965784285	10.27612441	8.965784285	9.396604781	9.569855608	met103	7.480519481	0.278682747	-0.888850945	-0.707887738	-0.713518311	-0.680440345	-0.670428786	-0.854722078	9.423312502	11.17748132	9.664520241	9.839627329	9.772908096	9.310748225	0	0	0	0	1	1	9.953057043	0.946775695	0.31047492	0	0	0	0	C28H39NO2	4.885983305	black	-0.667123406	-0.685124264	-0.771415543	-0.930160802	-0.895071254	-0.841320779	-0.929047357	-0.612647047	-0.59886053	-0.471956614	-0.89416719	-0.645162555	-0.598337129	-0.902007961	-0.540975945	-0.937350513	-0.825889333	-0.800926388
30269	0.775803	181	14129	47.416	115.106041	-760	 8-Hydroxy-6-methoxy-7-methyl-2-(phenoxymethyl)naphthoquinone	C19H16O5	574	856	70.30%		 w9n11	527565	" 6-(t-Butylimino)-8-phenyl-3,4-dihydro-2H, 6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile"	C18H20N4S	547	807	20.70%		 w9n11	527336	" 2-[4-(Methoxycarbonyl)butyl]-4',7-dimethoxyisoflavone"	C23H24O6	479	708	3.13%		 w9n11	670062	met_675	500	18150	2462	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	14.14768193	11.26561505	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met675	9.108225108	0.16758243	-1.01630962	-0.639179123	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.45969375	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.464566178	0.947300079	0.197886007	0	0	0	0	C19H16O5	2.427578054	black	-0.248727615	1.808041405	1.382389412	0.835031451	0.511093882	0.266061366	0.072319714	-0.006531991	-0.11032985	-0.213206651	0.012708912	-0.91438692	0.007426713	-0.261737251	-0.25125883	0.549151011	0.206059582	0.012540165
43482	1	11	1459	4.906	156.994766	-447	" ?-Terpineol [?,alpha.,4-trimethyl-3-cyclohexene-1-methanol]"	C10H18O	735	917	67.00%		 w9n11	76942	 1-(Phenylseleno)bicyclo[3.3.1]nonan-3-one	C15H18OSe	681	971	13.10%	66921-82-2	 w9n11	447827	" (1S*,6S*,7S*)-Tricyclo[5.3.2.0(1,6)]dodecan-7-ol"	C12H20O	660	739	5.58%	94250-34-7	 w9n11	132160	met_951	31611	27631	30076	5960	4173	4463	11158	9059	8255	1248	5309	3757	5529	3971	6789	5726	6017	6895	14.94813905	14.75400016	14.87632509	12.54109662	12.02686921	12.12379809	13.44579084	13.14513609	13.0110525	10.28540222	12.37422443	11.8753654	12.43280286	11.95528665	12.72898337	12.48331195	12.55482864	12.75133484	met951	15.74025974	0.01521812	-0.106495546	0.300424609	0.280024675	0.059652652	-0.199552569	0.053146726	12.23058797	14.8594881	13.20065981	11.51166402	12.37235762	12.59649181	0	0	1	0	0	1	12.90813227	0.947510276	0.048467697	0	0	1	1	C10H18O	32.0005638	black	-0.664213386	-0.517631408	-0.563673185	-0.506808125	-0.361262198	-0.474361987	-0.440202382	-0.470225973	-0.438844793	-0.259276041	-0.454308407	-0.91438692	-0.46444348	-0.902007961	-0.914764625	-0.4693637	-0.473046595	-0.520910055
25492	0.907397	52	15994	53.672997	277.078033	-326	" 4-Oxo-4-(1,10-phenanthrolin-5-ylamino)butanoic acid"	C16H13N3O3	709	709	89.30%		 w9n11	451165	 Ethyl ?-azido-?-hydroxy-?-{1'-[4''-methoxybenzyl)-2'-methylthio-imidazol-5'-yl}-propionate	C18H23N5O4S	617	850	7.47%		 w9n11	683401	 9-?-D-Ribofuranosyl-9H-purine-6-carbonitrile	C11H11N5O4	551	700	1.17%		 w9n11	400119	met_495	86114	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	16.39396018	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met495	9.108225108	0.16758243	-1.01630962	-0.628225832	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.44184292	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.460996011	0.947657548	0.197886007	0	0	0	0	C16H13N3O3	5.162335783	black	-0.438603684	-1.255579027	-0.668700181	-1.031289174	-0.80574739	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.627902609	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25912	0.775803	76	12775	42.872997	265.17926	-1618	 2-Methyl-4-(4'-chlorophenyl)-6-(2'-pyridyl)pyridine	C17H13ClN2	435	439	55.90%		 w9n11	409917	" 9-Methoxy-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-6a,10-diol"	C17H16O4	409	497	16.80%		 w9n11	421529	" 3-Methyl-5-(5,5-dimethyl-1-oxide-4,5-dihydro-3H-pyrrol-2-yl)hexa-2,4-dienoic acid ethyl ester"	C15H23NO3	400	850	12.20%		 w9n11	366854	met_517	2663	3208	2440	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.37883671	11.64745843	11.25266543	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met517	15.65367965	0.015738588	-1.01630962	-0.640664371	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.42632019	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.457891466	0.947968616	0.048467697	0	0	1	1	C17H13ClN2	6.185227965	black	-0.300817702	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.886570923	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30296	1	101	13258	44.493	71.085777	-122	" 2-(9-Anthracenyl)-5,6,7,8-tetrahydro-8-quinolone"	C23H17NO	841	841	32.00%	123030-24-0	 w9n11	525750	" 6,7-methylenedioxy-1-(3,4-methylenedioxyphenylethyl)-3,4-dihydroisoquinoline"	C19H19NO4	838	838	28.30%		 w9n11	529976	 4-(4-Chlorophenyl)-2-(4-methylpiperidino)-6-methylbenzonitrile	C20H21ClN2	835	835	25.00%		 w9n11	528090	met_679	82634	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	16.33444788	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met679	9.108225108	0.16758243	-1.01630962	-0.633717665	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.42200548	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.457028525	0.948055117	0.197886007	0	0	0	0	C23H17NO	1.597684512	black	-1.418631617	1.250744314	-1.266897303	-1.031289174	-1.021077498	0.443938201	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.086636679	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8802	1	19	11459	38.458	87.044258	-257	" Olean-12-ene-3?,16?,22?,28-tetrol"	C30H50O4	604	650	93.50%	53227-91-1	 w9n11	753901	" 2-[1'-Hydroxy-2',2'-dimethylpropyl)-3,5-dimethyl-3,4-hexadienenitrile"	C13H21NO	468	661	3.47%		 w9n11	201465	" 2,2-Dichloro-1-phenylethanone oxime"	C8H7Cl2NO	452	452	2.00%		 w9n11	188337	met_138	500	500	500	500	500	500	500	500	500	3070	500	500	2775	500	500	2417	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.58402294	8.965784285	8.965784285	11.43827206	8.965784285	8.965784285	11.23900176	8.965784285	8.965784285	met138	13.85281385	0.031324232	-1.01630962	-1.313702649	-0.907767027	-0.67682501	-0.671898834	-0.739327658	8.965784285	8.965784285	8.965784285	9.838530503	9.789946875	9.723523442	0	0	0	0	0	0	9.456713878	0.948086661	0.070593488	0	0	1	1	C30H50O4	2.263358937	black	-0.155662402	-0.091131489	-0.103431548	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	0.163880209	-0.89416719	-0.91438692	0.114349572	-0.902007961	-0.914764625	0.256274995	-0.944790729	-0.967098111
20731	1	31	14949	50.167	152.063919	-329	 ethyl 2-ethoxycarbonyl-4-pyrrolepropionate	C12H17NO4	643	916	89.30%	91645-71-5	 w9n11	292228	" (2R,5S)-Tricarbonyl[2-5-?-(2E,4E)-2,4-hexadienayl]iron"	C9H8FeO4	528	709	5.35%		 w9n11	281372	" erythro-1-(?,3-dihydroxy-4-methoxybenzyl)-2,2-dimethyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinolinium chloride"	C20H24ClNO5	506	670	2.11%		 w9n11	665528	met_369	1460	6421	2126	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.51175265	12.64858228	11.05392588	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met369	10.97835498	0.089047706	-1.01630962	-0.649755439	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.40475361	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.453578149	0.948401139	0.137896733	0	0	0	0	C12H17NO4	3.031154325	black	1.238908255	-1.255579027	0.778179448	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32251	1	35	5102	17.129	81.000519	-278	" anti-2-Propylbicyclo[3.1.0]hexaneNon-1,2,8-triene"	C9H16	831	967	29.50%		 w9n11	29611	" sys-2-Propylbicyclo[3.1.0]hexaneNon-1,2,8-triene"	C9H16	823	956	22.00%		 w9n11	29612	 3-Allylcyclohex-1-ene	C9H14	818	944	17.80%		 w9n11	27768	met_774	21674	65520	17081	154062	192632	237107	716479	676558	809014	216072	772157	2.11E+06	555176	630684	822504	705424	684756	705191	14.40367781	15.99964774	14.06010482	17.23315153	17.55548786	17.85517873	19.45056489	19.36785409	19.62580514	17.72115261	19.55853469	21.00881157	19.08258568	19.26655781	19.64966317	19.42813113	19.38523048	19.42765454	met774	16.9004329	0.009656218	1.375296189	0.285882557	2.039965092	2.040928137	2.049781141	1.936547244	17.54793937	14.82114346	19.48140804	19.42949962	19.33293555	19.41367205	1	0	0	0	0	1	18.49573174	0.948756157	0.048467697	0	0	1	1	C9H16	4.728852764	black	-1.418631617	-1.255579027	-1.266897303	2.670046134	2.808495054	2.773528019	2.967875063	2.912668272	2.893836703	2.939669424	2.893507713	-0.91438692	2.946833558	3.008927057	-0.914764625	2.85394776	2.810672576	2.797749738
30251	0.999997	57	13479	45.235001	141.067871	-1844	" 1,2-Di-n-hexyl-1,2-dimethyl-2-propoxydisilane"	C17H40OSi2	385	662	13.30%	95999-61-4	 w9n11	507653	" methyl 3,5-di(t-butyl)-biphenyl-2-dithiocarboxylate"	C22H28S2	372	574	8.56%	119337-38-1	 w9n11	600357	 5-bromo-1-(4-fluorophenylsulfenyl)methyl-2(1H)-pyrimidinone	C11H8BrFN2OS	365	672	6.56%	83768-18-7	 w9n11	500931	met_674	2104	2700	1256	500	500	500	500	500	500	500	500	500	500	500	500	500	688	934	11.03891899	11.39874369	10.29462075	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.426264755	9.86727874	met674	11.08225108	0.085867385	-1.01630962	-0.782695253	-0.907767027	-0.909665007	-0.920334869	-0.824721138	8.965784285	10.91076114	8.965784285	8.965784285	8.965784285	9.419775926	0	0	0	0	0	0	9.445577985	0.949204411	0.137896733	0	0	0	0	C17H40OSi2	3.118555718	black	0.312630079	-0.014661573	0.163101789	-0.853538852	-1.017858256	-0.996562187	-0.540670757	-0.535658619	-0.483976097	-0.486486211	-0.484920929	-0.612095796	-0.378744077	-0.855248955	-0.822931157	-0.937350513	-0.634489372	-0.700029608
30438	0.995061	59	13445	45.120998	199.032593	-973	" (E)-3,4-di(t-Butyl)1,1,2,2-tetrakis(trimethylsilyl)-1,2-disilacyclobutane"	C22H56Si6	470	842	32.20%		 w9n11	762628	 4-N-[2'-(Methoxymethyl)pyrrolidin-1'-yl]amino-3-methyloctane	C15H32N2O	469	860	31.00%		 w9n11	341739	" 5,9-Dimethyl-14-ethyl-7,7-difluorodipyrro[c,f]]-[1,3]diaza-[2]-boracyclohexene complex"	C21H19BF2N2	414	756	6.01%		 w9n11	583312	met_689	500	500	18557	500	500	500	500	500	500	500	500	500	500	500	500	1953	500	500	8.965784285	8.965784285	14.17967588	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.93147623	8.965784285	8.965784285	met689	6.545454545	0.364933019	-1.01630962	-0.832158857	-0.907767027	-0.909665007	-0.920334869	-0.767793544	8.965784285	10.70374815	8.965784285	8.965784285	8.965784285	9.621014934	0	0	0	0	0	0	9.444423187	0.949320473	0.395983376	0	0	0	0	C22H56Si6	4.411085788	black	0.110365543	0.519348928	0.539373205	0.725668198	0.6287575	0.63594832	0.669016081	0.525809939	0.672190319	0.572209943	0.71020356	-0.91438692	0.7336758	0.630962575	0.848155283	0.234905987	0.371259787	0.327573387
20729	0.999946	45	13741	46.114002	151.041565	-1011	 Z-1-Chloro-5-trimethylsilyl-2-trimethylsilyloxyhex-4-ene	C12H27ClOSi2	407	853	56.80%		 w9n11	402603	" (R)-4,5,8-Trimethoxy-1-(1',5',8'-trimethoxy-3'-methylnaphthalen-2'-yl)naphthalene-2-methanol"	C28H30O7	352	405	11.00%		 w9n11	756407	" 3-(1-Hydroxy-1-cyclohexyl)-5,5-dimethyl-2-cyclohexen-1-one"	C14H22O2	338	577	6.89%		 w9n11	243971	met_368	500	8363	4245	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	13.02980485	12.05154884	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met368	9.108225108	0.16758243	-1.01630962	-0.666283059	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.34904599	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.442436626	0.949520197	0.197886007	0	0	0	0	C12H27ClOSi2	3.275394857	black	-0.262185417	-0.033820465	0.053623808	0.202235374	-0.039500074	-0.052675103	0.192529749	0.118566808	0.101181163	0.015080063	-0.049303353	-0.043152856	0.114480903	-0.111699816	-0.025503259	0.07227271	0.083409863	-0.132523953
45129	1	48	3466	11.64	211.007385	-211	" 3,6,6-Trimethyl-2-thioxo-2,3,6,7-tetrahydro-1,3-benzoxazol-4(5)-one"	C10H13NO2S	846	920	34.50%		 w9n11	211839	 1-methoxy-4-pyrrolidinonaphthalene	C15H17NO	806	806	7.99%		 w9n11	258746	 N-(p-methoxyphenyl)-N-ehylaniline	C15H17NO	806	806	7.99%	92115-23-6	 w9n11	258758	met_985	154638	102994	144516	59865	43414	67077	92803	86514	110232	82549	112084	79325	123384	99941	79478	78040	89665	87509	17.23853536	16.65220077	17.1408697	15.86942516	15.40587273	16.03353055	16.50188382	16.40064599	16.75018357	16.33296312	16.77422082	16.275488	16.9127958	16.60878903	16.27826795	16.25192616	16.45225733	16.41714378	met985	17.28138528	0.008302886	0.879548221	0.890211813	1.218372823	1.262653154	1.205022824	1.096671947	15.76960948	17.01053528	16.55090446	16.46089065	16.59995093	16.37377576	0	0	0	0	0	0	16.59921141	0.950021606	0.048467697	0	0	1	1	C10H13NO2S	18.12778222	black	-0.597194973	-0.599560527	-0.485981732	-0.393664288	-0.485780442	-0.09500087	-0.058323568	-0.141022865	-0.198589437	-0.183237888	-0.205018938	-0.232974775	0.021028166	-0.353586997	-0.305205754	-0.120000648	-0.072146875	-0.140848398
24054	1	143	12549	42.114998	85.028961	-1187	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	625	688	29.40%	730-46-1	 replib	12299	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	625	688	29.40%	730-46-1	 w9n11	336434	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	621	701	29.40%	730-46-1	 mainlib	54860	met_463	330839	305624	265899	23033	17258	16939	22069	19793	17558	29510	19225	10531	13942	14326	15721	23507	19480	16853	18.33576979	18.22139831	18.02051883	14.49141471	14.07497766	14.04806109	14.42973364	14.27270268	14.0998409	14.8489163	14.23069598	13.36235482	13.76714991	13.80634823	13.94040537	14.52080281	14.24970606	14.04071781	met463	13.57575758	0.034751393	0.443753134	1.21264717	0.578896494	0.476963378	0.548453459	0.515898248	14.20481782	18.19256231	14.26742574	14.14732237	13.83796784	14.27040889	0	0	1	1	0	2	14.94313743	0.950591393	0.074447649	0	0	1	1	C16H30O2	2.018971033	black	0.335882837	0.404685998	0.258516185	0.39499775	0.427136261	0.081253738	0.199455577	0.015276962	-0.002490371	0.41601169	0.10154387	-0.211537388	0.182529399	0.362552583	0.260184141	0.458088972	0.369972167	0.462482025
28288	1	304	12549	42.114998	85.028961	-830	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	619	725	37.40%	730-46-1	 mainlib	54860	 2-HEPTADEC-5''-EN-1''-YLOXY TETRAHYDROFURAN	C22H42O2	607	609	24.90%	56666-95-6	 w9n11	561638	" 2(3H)-Furanone, 5-dodecyldihydro-"	C16H30O2	584	672	37.40%	730-46-1	 replib	12299	met_592	330839	305624	265899	23033	17258	16939	22069	19793	17558	29510	19225	10531	13942	14326	15721	23507	19480	16853	18.33576979	18.22139831	18.02051883	14.49141471	14.07497766	14.04806109	14.42973364	14.27270268	14.0998409	14.8489163	14.23069598	13.36235482	13.76714991	13.80634823	13.94040537	14.52080281	14.24970606	14.04071781	met592	13.57575758	0.034751393	0.443753134	1.21264717	0.578896494	0.476963378	0.548453459	0.515898248	14.20481782	18.19256231	14.26742574	14.14732237	13.83796784	14.27040889	0	0	1	1	0	2	14.94313743	0.950591393	0.074447649	0	0	1	1	C16H30O2	2.018971033	black	-1.418631617	-0.525701649	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28135	1	89	14506	48.681004	211.235901	-382	" 8-Benzoyl-6-methyl-1,2,3,4-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine"	C15H16N2O	591	816	57.10%		 w9n11	296295	 4-Methoxy-8-tosyloxy-1-vinyl-?-carboline	C21H18N2O4S	579	888	38.00%		 w9n11	666910	" 7-Ethoxy-6-chloro-2,2-dimethyl-4-chromanone"	C13H15ClO3	464	590	2.28%		 w9n11	334544	met_588	500	13010	2431	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	13.66733334	11.24733418	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met588	9.108225108	0.16758243	-1.01630962	-0.68370448	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.29348393	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.431324215	0.950638964	0.197886007	0	0	0	0	C15H16N2O	4.339185383	black	-1.418631617	0.669772965	0.615136612	-0.188982833	-0.540927275	-0.45138285	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.455101253	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25303	1	90	13504	45.318996	167.034927	-1014	" Methyl (+-)-(methyl-2-O-propargyl-3-bromo-3,5-dideoxy-?,L-arabinohexafuranosid)uronate isomer"	C11H15BrO5	577	867	65.30%		 w9n11	479755	 Benzhydryltribenzotriquinacene	C35H26	541	662	16.10%	91158-97-3	 w9n11	731718	" 3,3-Dicarbomethoxy-13-Methoxy-8,11-dioxotetracyclo[5.5.2.0(1,5).0(7,12)]tetradec-13-ene"	C17H22O7	528	658	10.40%		 w9n11	560022	met_490	420263	500	500	500	7044	500	500	5541	5259	19532	4653	500	500	500	500	500	1925	500	18.68093292	8.965784285	8.965784285	8.965784285	12.78217919	8.965784285	8.965784285	12.43593065	12.36057278	14.25355206	12.18394547	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.91064273	8.965784285	met490	4.19047619	0.650917288	-0.660061451	-0.417182527	-0.271549331	-0.909665007	-0.120351165	-0.77082709	10.23791592	12.20416716	11.25409591	11.80109394	8.965784285	9.614070433	0	0	0	1	1	2	10.76784235	0.950786201	0.670080095	0	0	0	0	C11H15BrO5	3.685759654	black	-0.276432702	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7638	1	15	9050	30.375	121.064941	-871	 Cryptophycin-24	C34H42N2O8	575	773	72.90%		 w9n11	800775	" 2,3,3a,4,5,7a-Hexahydro-3,3,7a-trimethyl-1H-inden-1-ol"	C12H20O	523	658	14.50%		 w9n11	132233	" 3,5-bis[2'-(4""-Methoxyphenyl))ethenylcarbonyl]-2,6-dimethylpyridine"	C27H25NO4	504	623	7.06%		 w9n11	711816	met_109	2371	1026	1438	500	500	500	500	500	500	500	500	856	681	500	500	942	500	500	11.21127995	10.00281502	10.48984796	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.741466986	9.411510988	8.965784285	8.965784285	9.87958325	8.965784285	8.965784285	met109	7.844155844	0.249744682	-1.01630962	-0.873246341	-0.907767027	-0.867689874	-0.845770886	-0.865161286	8.965784285	10.56798097	8.965784285	9.224345185	9.114359852	9.27038394	0	0	0	0	0	0	9.428570847	0.950916574	0.279672763	0	0	0	0	C34H42N2O8	3.98567707	black	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
30780	1	25	1045	3.517	77.020744	-308	" 1H,1H,2H-Perfluoro-1-decene"	C10H3F17	555	603	90.30%	21652-58-4	 mainlib	46583	" 1H,1H,2H-Perfluoro-1-decene"	C10H3F17	555	603	90.30%	21652-58-4	 w9n11	730413	" 1H,1H,2H-Perfluoro-1-decene"	C10H3F17	555	603	90.30%	21652-58-4	 w9n11	730414	met_719	57375	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	15.80813463	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met719	9.108225108	0.16758243	-1.01630962	-0.682286188	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.24656773	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.421940974	0.951585699	0.197886007	0	0	0	0	C10H3F17	21.89955758	black	-1.418631617	1.182162341	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25944	1	38	15056	50.526001	277.077881	-585	 Alcyopterosin C	C15H19NO4	642	680	45.60%		 w9n11	400955	 [(tert-Butoxycarbonyl)(4-methylphenylsulfinyl)methylene]triphenylphosphorane	C31H31O3PS	632	772	32.20%		 w9n11	776057	" 1-[2,2-Diphenoxy-1-(phenylsulfonyl)cyclopropyl]-2-methylpropenyl 2-methylpropanoate"	C29H30O6S	612	880	14.70%		 w9n11	772308	met_518	55280	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	15.75447	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met518	9.108225108	0.16758243	-1.01630962	-0.687238395	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.22867952	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.418363332	0.951947166	0.197886007	0	0	0	0	C15H19NO4	5.483867227	black	-0.65419211	-0.449223593	-0.688516594	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.63202253	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29090	1	21	7256	24.356001	266.999268	-168	 Ethyl 4-Chloro-5-methoxy-3-methylindole-2-carboxylate	C13H14ClNO3	879	879	32.40%		 w9n11	372181	 Flustraminol A	C16H21BrN2O	874	874	26.10%	78127-88-5	 w9n11	555591	" 3-(2-Bromoallyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one"	C11H10BrNO2	872	872	24.10%		 w9n11	371838	met_619	6608	500	500	500	500	500	500	500	500	500	500	500	4170	500	500	500	500	500	12.68999797	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.02583167	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met619	9.627705628	0.141231175	-1.01630962	-0.970029831	-0.907767027	-0.621493137	-0.920334869	-0.949746451	8.965784285	10.20718885	8.965784285	8.965784285	9.985800079	8.965784285	0	0	0	0	0	0	9.418068356	0.951976981	0.190416162	0	0	0	0	C13H14ClNO3	10.96236069	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26104	0.997029	34	14344	48.137001	136.090042	-302	" tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron"	C12H11DFeO4	736	776	82.70%		 w9n11	396967	 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine	C18H19N3	678	706	15.20%	77651-74-2	 w9n11	401578	" 11-Allyl-6-ethyldicyclohepta[b,d]pyran-3,10-dione"	C20H18O3	592	624	1.35%		 w9n11	482324	met_538	5013	500	500	500	500	500	500	669	500	500	750	500	500	500	500	500	1278	1046	12.29145852	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.385862401	8.965784285	8.965784285	9.550746785	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.31967212	10.03066714	met538	6.995670996	0.321247729	-1.01630962	-1.006807306	-0.868699437	-0.909665007	-0.866123149	-0.727549191	8.965784285	10.07434236	9.105810323	9.160771785	8.965784285	9.772041181	0	0	0	0	0	0	9.415749987	0.95221138	0.352819187	0	0	0	0	C12H11DFeO4	2.827140021	black	0.158735616	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.219447531	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47319	1	176	12860	43.158001	158.967026	-403	" Benzene, 1,1'-sulfonylbis[4-chloro-"	C12H8Cl2O2S	719	845	56.30%	80-07-9	 mainlib	148849	" Benzene, 1,1'-sulfonylbis[4-chloro-"	C12H8Cl2O2S	719	845	56.30%	80-07-9	 w9n11	425249	" Benzene, 1,1'-sulfonylbis[4-chloro-"	C12H8Cl2O2S	706	836	56.30%	80-07-9	 replib	24680	met_1044	2.44E+06	668288	739189	39434	26408	22064	20565	22197	17349	58031	21775	14747	18610	13085	12959	50108	22787	22404	21.21844972	19.35011044	19.49558376	15.26715244	14.68868742	14.42940674	14.32790345	14.43807708	14.08256489	15.82453617	14.4103851	13.84813387	14.18379043	13.6756263	13.66166677	15.61275334	14.47592338	14.45146871	met1044	12.32900433	0.05501894	0.608355468	1.71555388	0.583008399	0.477233277	0.704376041	0.675448973	14.7950822	20.02138131	14.28284847	14.69435171	13.84036117	14.84671514	0	1	1	1	0	3	15.53713156	0.95224026	0.103722663	0	0	0	0	C12H8Cl2O2S	3.683373241	black	1.973419762	1.522610414	1.650631463	0.724741492	0.58156621	0.518758701	0.598970773	0.62716217	0.522892254	0.999962578	0.61957689	0.493588654	0.561953354	0.444959876	0.424786601	0.908465677	0.575942927	0.541938315
34160	1	22	3865	12.979	105.033821	113	 2-(2-Nitrophenyl)-1-phenylethanone	C14H11NO3	935	954	25.70%		 w9n11	298477	" Ethyl 3-phenyl-2,3-dioxopropanoate"	C11H10O4	932	952	22.70%		 w9n11	197206	" 2,5,6-Tri-O-benzoyl-3-deoxygulono-.gama.-lactone"	C27H22O8	898	937	5.82%		 w9n11	753614	met_817	1.38E+06	1.32E+06	1.32E+06	452004	371112	353018	718013	642185	589788	622568	528221	557940	642249	576074	712632	722681	711922	716355	20.39623684	20.3321065	20.3321065	18.78597601	18.50149513	18.42938222	19.45365044	19.29262944	19.16983694	19.2478719	19.01078213	19.08975046	19.29277321	19.13589462	19.44279774	19.46299944	19.44135966	19.45031519	met817	18.04329004	0.006124917	1.660931713	1.804512349	1.991155895	2.028595671	1.959409815	1.947016347	18.57228445	20.35348328	19.30537227	19.11613483	19.29048853	19.4515581	0	0	0	0	0	0	19.5034074	0.952258448	0.048467697	0	0	1	1	C14H11NO3	8.09259735	black	1.453004393	1.317206641	1.273051532	1.231998275	1.207790908	1.165169101	1.491653333	1.472540873	1.481310436	1.286123777	1.496802546	1.579392192	1.415766557	1.52088567	1.572408313	1.455214128	1.530252434	1.55439434
30163	0.668523	167	14576	48.916	57.070278	-698	" Tetracosane, 11-decyl-"	C34H70	791	794	7.35%	55429-84-0	 mainlib	24363	" Tetracosane, 11-decyl-"	C34H70	791	794	7.35%	55429-84-0	 w9n11	756712	" Nonadecane, 2-methyl-"	C20H42	784	840	5.63%	1560-86-7	 mainlib	24245	met_669	277811	4.71E+06	1.08E+06	247729	125767	500	68289	500	273043	103163	102677	500	81580	500	53913	500	109515	219279	18.0837442	22.16729563	20.04259988	17.91840324	16.9403939	8.965784285	16.05936559	8.965784285	18.05876865	16.65456611	16.64775352	8.965784285	16.31592789	8.965784285	15.71834557	8.965784285	16.74076896	17.74240813	met669	3.497835498	0.744257651	0.55971672	1.728036056	0.605731964	0.424595688	0.521158997	0.570297908	14.60819381	20.0978799	14.36130617	14.08936797	13.66668591	14.48298712	0	1	1	1	1	4	15.33964542	0.952316264	0.755407578	0	0	0	0	C34H70	1.166699607	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.044076375	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.135344478
30675	0.997062	161	14576	48.916	57.070278	-297	 Tetratetracontane	C44H90	878	879	11.00%	7098-22-8	 replib	6126	 Tetratetracontane	C44H90	878	879	11.00%	7098-22-8	 w9n11	802777	" Tetracosane, 11-decyl-"	C34H70	869	869	7.95%	55429-84-0	 mainlib	24363	met_707	277811	4.71E+06	1.08E+06	247729	125767	500	68289	500	273043	103163	102677	500	81580	500	53913	500	109515	219279	18.0837442	22.16729563	20.04259988	17.91840324	16.9403939	8.965784285	16.05936559	8.965784285	18.05876865	16.65456611	16.64775352	8.965784285	16.31592789	8.965784285	15.71834557	8.965784285	16.74076896	17.74240813	met707	3.497835498	0.744257651	0.55971672	1.728036056	0.605731964	0.424595688	0.521158997	0.570297908	14.60819381	20.0978799	14.36130617	14.08936797	13.66668591	14.48298712	0	1	1	1	1	4	15.33964542	0.952316264	0.755407578	0	0	0	0	C44H90	1.166699607	black	-1.137025448	-1.041793762	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
5191	1	19	4108	13.794	57.033485	-205	" Ethyl 1,9-dihydroxyacridine-2-carboxylate"	C16H13NO4	673	673	96.10%		 w9n11	418156	" 3-Ethyl-6-methylocta-5,6-dien-3-ol-"	C10H18O	496	717	1.84%		 w9n11	76899	 3-Pyrrolidinol	C4H9NO	473	500	0.67%	40499-83-0	 w9n11	5569	met_68	3219	2414	500	500	500	500	500	500	500	1675	500	500	500	500	500	500	500	500	11.65239686	11.23720996	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.70994538	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met68	10.71861472	0.097472121	-1.01630962	-0.863217001	-0.907767027	-0.909665007	-0.754837172	-0.949746451	8.965784285	10.6184637	8.965784285	9.547171317	8.965784285	8.965784285	0	0	0	0	0	0	9.412597575	0.952530289	0.146749694	0	0	0	0	C16H13NO4	4.13465891	black	-1.418631617	-1.255579027	1.538810047	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
34093	1	86	10199	34.23	102.046432	278	" Maleic anhydride, phenyl- (CAS)"	C10H6O3	881	968	95.00%	36122-35-7	 w9n11	117514	 Phenylmaleic anhydride	C10H6O3	873	898	95.00%	36122-35-7	 mainlib	76176	 Phenylmaleic anhydride	C10H6O3	873	898	95.00%	36122-35-7	 w9n11	117511	met_815	662987	392505	287428	139258	124422	110992	180358	181308	190856	116487	193983	200509	151185	177534	210685	196157	250372	287255	19.33862106	18.58235151	18.13284108	17.08740068	16.92488208	16.76009617	17.46050389	17.46808306	17.54212502	16.82980943	17.5655707	17.61330747	17.20595548	17.43773582	17.68472808	17.58164929	17.9337137	18.13197248	met815	12.9004329	0.044644611	1.201652761	1.347754189	1.481834881	1.50302018	1.454106172	1.513286967	16.92412631	18.68460455	17.49023732	17.3362292	17.44280646	17.88244516	0	0	0	0	0	0	17.76726454	0.952545411	0.088797722	0	0	1	1	C10H6O3	2.981198715	black	1.526841443	1.523147168	1.702797792	1.739908199	1.660329434	1.901342333	2.066484025	2.013625377	2.023581852	1.634920316	1.950145875	1.933199967	2.04010794	2.045734978	2.009401192	1.838173167	1.787501389	1.785415971
34177	1	20	5200	17.458	105.033768	-148	" 2,3-Dibromo-1-phenyl-1-butanone"	C10H8Br2O	952	973	4.87%		 w9n11	469220	 1-phenyl-3-buten-1-one	C10H10O	952	961	4.87%	6249-80-5	 w9n11	60811	" Ethanone, 2-(formyloxy)-1-phenyl-"	C9H8O3	949	958	4.31%	55153-12-3	 mainlib	78784	met_818	528560	353011	311433	164938	144906	190862	260203	262887	260190	279586	280083	328803	285855	246442	287775	292075	303685	310149	19.01170772	18.42935361	18.2485623	17.33156429	17.14475781	17.54217037	17.98927807	18.00408328	17.98920599	18.0929326	18.09549489	18.32686394	18.124924	17.91088862	18.13458174	18.15597935	18.21221613	18.24260195	met818	15.96536797	0.013941064	1.317160231	1.314629991	1.623196401	1.677442477	1.69166276	1.602214777	17.33949749	18.56320788	17.99418911	18.17176381	18.05679812	18.20359914	0	0	0	0	0	0	18.19791161	0.952828976	0.048467697	0	0	1	1	C10H8Br2O	6.016368885	black	-0.321580717	0.127137091	0.068080328	0.386007435	0.357522939	0.558385803	0.977218877	0.863184666	0.86994904	1.230405603	1.774375061	1.974319843	0.917310252	1.116451529	1.372561245	1.248594408	1.534693144	1.602814981
30907	1	6	1043	3.51	51.02306	244	" Ethane, fluoro- (CAS)"	C2H5F	946	946	75.80%	353-36-6	 w9n11	408	 Cyanoacetylene	C3HN	914	914	20.30%	1070-71-9	 w9n11	429	" Methane, chlorofluoro- (CAS)"	CH2ClF	851	851	3.39%	593-70-4	 w9n11	1308	met_725	18980	15826	16623	19470	14323	14644	122674	21797	107442	23722	12175	17042	38637	35878	33743	18674	14914	14103	14.21219237	13.95000904	14.02089315	14.24896526	13.80604608	13.83802206	16.90446999	14.41184196	16.71319854	14.53393803	13.57163415	14.05680704	15.23769546	15.13081185	15.04230063	14.18874337	13.86437963	13.78371447	met725	17.55844156	0.007435823	0.376709826	0.081806058	1.068238165	0.846485088	0.524242841	0.426146844	13.96434447	14.06103152	16.00983683	14.05412641	15.13693598	13.94561249	0	0	0	0	1	1	14.64150864	0.953750382	0.048467697	0	0	1	1	C2H5F	14.53648433	black	1.23482744	1.174876181	1.235422038	0.943947914	0.947817596	1.029192521	1.056787733	1.075626032	1.056817229	1.090719939	1.061201544	1.096787397	1.14231678	1.069577552	1.101386373	1.029725793	1.006666222	0.987247685
2431	1	23	12238	41.070999	95.076256	-1163	" 2,3-dihydro-4-methylthio-1,5-benzothiazepine"	C10H11NS2	640	749	38.90%	118971-06-5	 w9n11	206395	" 3,5-Dimethoxy-?-nitrostyrene"	C10H11NO4	630	737	27.40%		 w9n11	206374	" 1,3-Dimethylthioindole"	C10H11NS2	609	760	11.70%		 w9n11	206398	met_50	500	500	500	500	500	11729	500	8217	500	5914	500	8887	3987	6778	5405	11483	500	7211	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.5177924	8.965784285	13.00439605	8.965784285	12.52991853	8.965784285	13.11748077	11.96108789	12.72664392	12.4000789	13.48721198	8.965784285	12.81598363	met50	10.00865801	0.124287885	-0.59548058	-1.313702649	-0.532173006	0.057489119	-0.183056154	-0.178177994	10.48312032	8.965784285	10.31198821	11.53772786	12.36260357	11.75632663	1	1	0	0	0	2	10.98688611	0.954148447	0.172066497	0	0	0	0	C10H11NS2	2.314924358	black	1.378308591	1.251119106	1.287272947	0.240958452	0.592880454	0.37568555	0.414912669	1.127144709	0.861655825	0.79652604	-0.89416719	0.884814122	0.424171966	-0.902007961	-0.914764625	0.70002929	0.627789272	0.625605564
47026	1	133	13321	44.705002	57.07029	-253	" CELIDONIOL, DEOXYC29H60?"	MF: 885	887	10.40%	630-03-5		 w9n11	688155	 Pentatriacontane (CAS)	C35H72	885	887	10.40%	630-07-9	 w9n11	765466	 Hentriacontane	C31H64	879	880	8.19%	630-04-6	 replib	6374	met_1030	6.91E+06	2.65E+06	2.46E+06	302242	269241	246217	169538	1.12E+06	477706	384278	140823	246725	219825	158704	123707	523346	503740	427897	22.72025428	21.33756093	21.23022688	18.20534463	18.03853859	17.90957085	17.37124915	20.0950673	18.86576347	18.55179086	17.10352346	17.91254438	17.74599594	17.27597896	16.91656761	18.99740555	18.94231977	18.70690404	met1030	12.29437229	0.05571484	1.515724398	2.191587982	1.839899537	1.465414755	1.603443552	1.789841859	18.05115136	21.7626807	18.77735997	17.8559529	17.31284751	18.88220978	0	0	1	1	0	2	18.91821017	0.954168031	0.104852233	0	0	0	0	MF: 885	1.276597415	black	2.389182215	2.054326567	2.131255165	1.543540753	1.519659652	1.48397279	1.466218824	2.205475577	1.848004211	1.776303201	1.368341103	1.665686353	1.568337204	1.474624823	1.353282239	1.848359604	1.808615858	1.712550114
34011	1	41	8048	27.013	104.025703	125	 2-Ethynyl[(15)N]pyrodine	C7H5N	918	991	55.20%		 w9n11	13146	" 1,3-Isobenzofurandione (CAS)"	C8H4O3	873	878	11.80%	85-44-9	 w9n11	62782	 Talsutin	C16H14N2O6S	860	864	7.59%	131-69-1	 w9n11	610634	met_812	1.86E+06	505863	515549	110597	100292	110895	147020	139952	128542	198237	129555	125609	132912	126103	133745	110459	105459	108434	20.82687119	18.9483872	18.97575003	16.75495273	16.61384701	16.75883479	17.1656529	17.09457258	16.9718803	17.59686673	16.98320517	16.93858031	17.02011184	16.94424307	17.02912543	16.75315145	16.6863227	16.72645767	met812	16.84848485	0.009856515	1.141620436	1.595582788	1.366431489	1.376134932	1.408059228	1.19296328	16.70921151	19.58366947	17.07736859	17.17288407	16.99782678	16.72197727	0	0	0	0	0	0	17.51074524	0.954226178	0.048467697	0	0	1	1	C7H5N	3.850949654	black	-1.418631617	-1.255579027	-1.266897303	1.704215815	-1.021077498	1.49246898	1.849352361	1.79586831	1.809838085	-0.952450498	1.775130965	-0.91438692	1.754383253	-0.902007961	-0.914764625	1.763016487	1.661166486	1.714984684
39954	1	78	10719	35.974998	71.049339	-361	" 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate"	C16H30O4	745	811	74.90%	6846-50-0	 replib	9085	" 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate"	C16H30O4	730	802	74.90%	6846-50-0	 mainlib	38660	" 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate"	C16H30O4	687	749	74.90%	6846-50-0	 replib	9120	met_893	870325	887278	846611	139495	88343	140009	170314	187811	157982	98156	238007	63134	141606	114161	165812	194751	155531	172418	19.73119471	19.75902667	19.69133971	17.08985389	16.4308282	17.09516004	17.37783751	17.51892204	17.26940067	16.58278884	17.86064448	15.94612954	17.11152287	16.80071035	17.33918889	17.57127121	17.24684264	17.39555087	met893	14.35497836	0.025912685	1.186738658	1.632855349	1.453525891	1.400543334	1.297752659	1.38161039	16.87194738	19.72718703	17.38872007	16.79652095	17.08380737	17.40455491	0	0	1	0	0	1	17.68015807	0.954287134	0.063550567	0	0	1	1	C16H30O4	1.974964363	black	1.893999035	1.728745369	1.809529902	1.13959699	1.185437842	0.932178229	1.17680644	1.797446126	1.510810573	1.550652447	0.968702707	1.769763152	0.943478991	1.0011188	0.952983792	1.256224775	1.253114326	1.320399923
29293	0.99998	44	15023	50.414997	277.077881	-814	" 6-Hydroxymethylbenzo[b]naphtho[2,1-d]thiophene"	C18H14OS	631	631	74.50%	89817-33-4	 w9n11	404856	 2-(?-(4-hydroxypheny)-4-hydroxybenzyl)pyridine	C18H15NO2	591	785	17.30%		 w9n11	401487	" 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline"	C11H10Cl3NO	554	554	4.20%		 w9n11	400104	met_626	43376	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	15.4046094	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met626	9.108225108	0.16758243	-1.01630962	-0.719523754	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.11205932	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.395039292	0.954310462	0.197886007	0	0	0	0	C18H14OS	5.495941634	black	1.180672557	1.098478147	1.037113483	1.101343651	1.076426979	0.871524153	0.809064381	0.729615549	0.652111648	1.018381893	0.810955448	0.642669454	0.869105436	0.925895222	0.910180181	1.057518914	0.988716524	1.079609147
37737	1	7	705	2.376	51.005966	-700	" 1-Bromo-2-chloro-1,1-difluoro-ethane"	C2H2BrClF2	639	698	66.50%		 w9n11	124221	" rel-(1R,2S,3R,5R,6S)-5-hydroxy-1,3-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopentane]-3',7-dione 3'-ethylene acetal"	C16H24O4	589	901	13.50%	113353-07-4	 w9n11	409578	" 2,6-Dimethyl-5-oxoheptanoic acid"	C9H16O3	578	578	9.28%		 w9n11	113274	met_857	1764	500	500	500	500	500	500	500	500	3218	500	1862	500	500	500	500	500	500	10.78463485	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.65194861	8.965784285	10.86263736	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met857	16.03463203	0.013569286	-1.01630962	-1.145857957	-0.907767027	-0.909665007	-0.483114962	-0.949746451	8.965784285	9.572067805	8.965784285	10.49345675	8.965784285	8.965784285	0	0	0	0	0	0	9.392575482	0.954560791	0.048467697	0	0	1	1	C2H2BrClF2	21.46715741	black	-0.418385133	-1.255579027	-1.266897303	0.932880649	0.919384398	1.091150157	0.170286812	0.200533691	0.132663022	0.476483727	0.389858856	0.459503623	0.256275859	0.193406855	0.174778705	0.202860259	0.280015747	0.266107365
28654	0.999967	69	13967	46.872002	272.085358	-552	" 2-(2,3-Dimethoxyphenyl)methyl)benzoic acid"	C16H16O4	696	702	46.30%		 w9n11	387594	" 6-Amino-5,8-dihydroxy-4-(trimethylsilylethynyl)quinoline"	C14H16N2O2Si	693	700	40.90%		 w9n11	386565	" 4-(2,2',3,3'-Tetramethoxybiphenyl-6-yl)acetyl morpholine"	C22H27NO6	650	655	9.02%		 w9n11	677953	met_609	500	9256	2271	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	13.17617315	11.14911199	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met609	9.108225108	0.16758243	-1.01630962	-0.736577212	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.09702314	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.392032056	0.954616023	0.197886007	0	0	0	0	C16H16O4	5.804858901	black	0.305872978	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.237886017	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
18320	1	37	9772	32.797001	135.052155	-544	" o-[N-(3,3-Diethoxycarbonyl-6-methylhept-5-enylcarbonyl)-N-methylamino]benzenediazonium tetrafluoroborate"	C22H30BF4NO5	651	783	79.00%		 w9n11	754233	 3-Methyl-benzo(b)thiophene-1-oxide	C9H8OS	607	769	17.10%	51500-43-7	 w9n11	93794	" 4,6-Androstadien-3-one"	C19H26O	531	657	2.15%		 w9n11	383190	met_316	10655	6094	6578	500	1660	500	500	500	500	684	834	741	500	806	500	500	1190	500	13.37924297	12.57317378	12.68343329	8.965784285	10.69696753	8.965784285	8.965784285	8.965784285	8.965784285	9.417852515	9.703903573	9.533329732	8.965784285	9.654636029	8.965784285	8.965784285	10.21674586	8.965784285	met316	9.939393939	0.127227584	-0.854709242	-0.241368657	-0.907767027	-0.843996765	-0.754477605	-0.834662885	9.542845365	12.87861668	8.965784285	9.551695274	9.195401533	9.382771476	0	1	0	1	1	3	9.99485385	0.954775879	0.175018656	0	0	0	0	C22H30BF4NO5	4.117820254	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.114419815	-0.912222436	-0.195198596	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20733	1	31	15069	50.57	152.062897	112	 3-hydroxy-5-methoxybenzaldehyde	C8H8O3	881	930	74.50%	57179-35-8	 w9n11	69931	 ATRANOL	C8H8O3	817	867	12.20%		 w9n11	70016	" (E)-8-(3,5-Dimethoxyphenyl)-5-methyloctenal"	C17H24O3	797	842	5.57%		 w9n11	399063	met_370	3665	5556	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.83959748	12.43983088	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met370	9.108225108	0.16758243	-1.01630962	-0.738693556	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	11.08173755	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.388974938	0.954926852	0.197886007	0	0	0	0	C8H8O3	3.006978386	black	-0.990642771	-0.270295017	-0.688328529	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28311	0.983233	127	13321	44.705002	85.101395	-1604	 Hentriacontane	C31H64	669	738	7.21%	630-04-6	 replib	6374	 Hentriacontane	C31H64	669	738	7.21%	630-04-6	 w9n11	721657	" CELIDONIOL, DEOXYC29H60?"	MF: 665	734	6.09%	630-03-5		 w9n11	688155	met_595	4.79E+06	1.51E+06	1.41E+06	163692	131413	119743	88784	643027	279995	215616	79632	12274	109451	89967	69715	294844	286620	238832	22.19159423	20.52611712	20.42726373	17.32062429	17.00374848	16.8695818	16.43801209	19.29451979	18.09504154	17.71810471	16.28106067	13.58331787	16.73992561	16.4571083	16.08918148	18.16959231	18.12877976	17.86563662	met595	12.53679654	0.051010606	1.240801024	1.996279254	1.605629021	1.213934183	1.031960455	1.561233038	17.06465152	21.04832503	17.94252447	15.86082775	16.42873846	18.05466956	0	0	1	1	0	2	17.86701706	0.955092362	0.097868137	0	0	1	1	C31H64	1.903621322	black	2.344588831	2.21899209	2.266449885	1.60348961	1.636238995	1.511284488	1.500336882	2.205475577	1.95182316	1.87635946	1.482322331	1.752367498	1.588332417	1.515350018	1.413182909	1.789050175	1.74618353	1.669839297
32326	1	33	5983	20.084999	61.010902	-334	" Ethanol, 2-amino- (CAS)"	C2H7NO	829	995	22.70%	141-43-5	 w9n11	1067	" Methanamine, N-methoxy-"	C2H7NO	829	995	22.70%	1117-97-1	 w9n11	1075	" Methanamine, N-methoxy-"	C2H7NO	829	995	22.70%	1117-97-1	 replib	4261	met_779	43328	86420	32985	429519	426085	576629	1.71E+06	1.60E+06	1.69E+06	783792	2.17E+06	3.67E+06	890881	1.24E+06	1.70E+06	2.48E+06	2.88E+06	2.75E+06	15.40301202	16.39907761	15.00952248	18.71236243	18.70078174	19.13728387	20.70556489	20.60964047	20.68859182	19.58011132	21.04926361	21.80734863	19.76487321	20.24190869	20.69710332	21.24190869	21.45763738	21.39100019	met779	17.31601732	0.008189379	1.738141267	0.501408657	2.372805615	2.297758843	2.441086627	2.475121426	18.85014268	15.60387071	20.66793239	20.81224119	20.23462841	21.36351542	1	0	0	0	0	1	19.73643762	0.955093469	0.048467697	0	0	1	1	C2H7NO	3.037635302	black	1.784389382	1.821585743	1.885426639	2.749621855	2.766887871	2.766341861	1.911361148	1.896930742	1.857840088	2.616119031	2.392600929	2.550627332	2.488202024	2.384547393	2.377457903	2.23389148	2.390107606	2.398532088
36512	0.727332	28	5983	20.084999	61.010902	-591	" Disulfide, methyl (methylthio)methyl (CAS)"	C3H8S3	772	869	16.10%	42474-44-2	 w9n11	49228	" 7,7,8,8,9,9,10,10,10-Nonadeuteriodec-5-enyl acetate"	C12H13D9O2	758	999	10.10%		 w9n11	177628	 N-Pentafluorophenyl-N-methylthiomethylcarbamic acid allyl ester	C12H10F5NO2S	758	999	10.10%		 w9n11	534010	met_842	43328	86420	32985	429519	426085	576629	1.71E+06	1.60E+06	1.69E+06	783792	2.17E+06	3.67E+06	890881	1.24E+06	1.70E+06	2.48E+06	2.88E+06	2.75E+06	15.40301202	16.39907761	15.00952248	18.71236243	18.70078174	19.13728387	20.70556489	20.60964047	20.68859182	19.58011132	21.04926361	21.80734863	19.76487321	20.24190869	20.69710332	21.24190869	21.45763738	21.39100019	met842	17.31601732	0.008189379	1.738141267	0.501408657	2.372805615	2.297758843	2.441086627	2.475121426	18.85014268	15.60387071	20.66793239	20.81224119	20.23462841	21.36351542	1	0	0	0	0	1	19.73643762	0.955093469	0.048467697	0	0	1	1	C3H8S3	3.037635302	black	0.536226498	0.598072068	0.292799981	0.907626628	0.960374997	1.016834828	1.140317638	1.153869902	1.347162354	0.878052365	1.040331345	1.175967316	1.136367523	1.204826722	1.192221014	0.664330461	0.667691781	0.773996331
13399	1	43	9796	32.878002	163.077744	320	 Methyl 2-(methoxycarboxy)methyl-1-butyl diester of phthalic acid	C16H20O6	942	942	28.20%	76644-62-7	 w9n11	485911	 Methyl 2-(methoxycarboxy)-1-hexyl diester of phthalic acid	C17H22O6	942	942	28.20%	76644-63-8	 w9n11	522374	 Methyl 2-(methoxycarboxy)methyl-1-hexyl diester of phthalic acid	C18H24O6	942	942	28.20%	76644-65-0	 w9n11	555974	met_214	26816	1703	3024	782	500	753	661	500	500	766	500	500	500	500	500	876	500	905	14.71080643	10.73386272	11.56224242	9.611024797	8.965784285	9.556506055	9.368506462	8.965784285	8.965784285	9.581200582	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.77478706	8.965784285	9.821773982	met214	8.519480519	0.202459544	-0.901760565	-0.386069704	-0.869513072	-0.909665007	-0.861940045	-0.796371337	9.377771712	12.33563719	9.10002501	9.17092305	8.965784285	9.520781775	0	1	1	1	0	3	9.818630263	0.955099791	0.231260428	0	0	0	0	C16H20O6	4.960086808	black	0.5966106	0.710087686	0.735083248	0.473455528	-1.021077498	-0.996562187	-0.929047357	-0.899620229	0.28554141	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	0.491916395	-0.937350513	-0.944790729	-0.967098111
44448	1	64	10708	35.938	149.023819	120	" 1,2-Benzenedicarboxylic acid, diethyl ester (CAS)"	C12H14O4	881	891	29.30%	84-66-2	 w9n11	242258	" 1,2-Benzenedicarboxylic acid, diethyl ester (CAS)"	C12H14O4	876	926	29.30%	84-66-2	 w9n11	242261	" 1,2-Benzenedicarboxylic acid, diethyl ester (CAS)"	C12H14O4	875	886	29.30%	84-66-2	 w9n11	242257	met_970	4.84E+06	5.05E+06	3.34E+06	611935	200872	1.06E+06	161616	555877	1.91E+06	7.13E+06	2.47E+06	285212	191392	114767	1.04E+06	245285	813870	971440	22.20657562	22.26785196	21.67141667	19.22301889	17.61591695	20.01563283	17.30221051	19.08440616	20.86514121	22.76547065	21.23607961	18.12167516	17.546171	16.80834834	19.9881521	17.90409949	19.63443884	19.88976537	met970	9.541125541	0.145354129	1.76551085	2.267895089	1.923981729	1.694085095	2.406355737	1.860775956	18.95152289	22.04861475	19.08391929	20.7077418	18.11422381	19.1427679	0	0	0	1	0	1	19.81945351	0.956208146	0.194523304	0	0	0	0	C12H14O4	4.146692053	black	1.392167421	1.240561643	1.286772025	1.413706241	1.360990609	1.44352812	1.380129765	1.331368732	1.285334131	1.588727647	1.419688388	1.314117972	1.518796554	1.440352745	1.389118447	1.607680573	1.534765479	1.507086049
18873	1	111	12307	41.302998	57.070168	-907	 Di-n-decylsulfone	C20H42O2S	596	616	28.50%	111530-37-1	 mainlib	24550	 Di-n-decylsulfone	C20H42O2S	596	616	28.50%	111530-37-1	 w9n11	579096	 Di-n-decylsulfone	C20H42O2S	596	616	28.50%	111530-37-1	 w9n11	579097	met_325	297385	327984	249549	62480	51147	36884	62957	109124	62224	63049	25589	90854	30951	43755	42288	61978	95231	69231	18.18197235	18.32326591	17.9289636	15.93110683	15.642362	15.1707075	15.94207918	16.73560891	15.92518352	15.94418587	14.64323615	16.47126241	14.9176984	15.41716027	15.36796071	15.91946858	16.53914366	16.07913057	met325	11.74025974	0.068020556	0.827586224	1.199083245	1.120165113	0.874613827	0.989462052	1.042897181	15.58139211	18.14473395	16.2009572	15.68622814	15.23427313	16.1792476	0	0	0	1	0	1	16.28908801	0.956553989	0.120088408	0	0	0	0	C20H42O2S	1.38174396	black	0.583034201	0.716145846	0.680655648	0.628110255	0.435479986	0.286827283	0.346048833	0.152685669	0.049095349	0.307759672	0.061103225	0.161112892	0.228605477	0.231823362	0.071401641	0.392897119	0.259238421	0.499876278
21588	1	158	12307	41.302998	57.070168	-431	" 3-Phenyl-2,3-dimethyl-3H-indole"	C16H15N	618	673	64.10%		 w9n11	240705	 Di-n-decylsulfone	C20H42O2S	524	563	5.24%	111530-37-1	 mainlib	24550	 Di-n-decylsulfone	C20H42O2S	524	563	5.24%	111530-37-1	 w9n11	579096	met_403	297385	327984	249549	62480	51147	36884	62957	109124	62224	63049	25589	90854	30951	43755	42288	61978	95231	69231	18.18197235	18.32326591	17.9289636	15.93110683	15.642362	15.1707075	15.94207918	16.73560891	15.92518352	15.94418587	14.64323615	16.47126241	14.9176984	15.41716027	15.36796071	15.91946858	16.53914366	16.07913057	met403	11.74025974	0.068020556	0.827586224	1.199083245	1.120165113	0.874613827	0.989462052	1.042897181	15.58139211	18.14473395	16.2009572	15.68622814	15.23427313	16.1792476	0	0	0	1	0	1	16.28908801	0.956553989	0.120088408	0	0	0	0	C16H15N	1.38174396	black	0.628973285	0.490091294	0.438473569	-0.769865298	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24579	1	20	13026	43.714996	105.067062	-231	" 2-Cymantrenyl-1,3-dioxolane"	C11H9MnO5	662	970	90.00%		 w9n11	396732	 (E)-2-(1-Hydroxy-1-phenylmethyl)-2-(methylthio)thiolane 1-oxide	C12H16O2S2	532	879	3.73%		 w9n11	340011	 6-Acetoxymethyl-2-acetylamino-4-aminopteridine	C11H12N6O3	532	779	3.73%	73978-43-5	 w9n11	396754	met_480	500	500	500	500	500	500	500	500	500	500	500	2673	6325	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.38424412	12.62684976	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met480	15.51515152	0.016607011	-1.01630962	-1.313702649	-0.907767027	-0.564893848	-0.687855792	-0.949746451	8.965784285	8.965784285	8.965784285	9.771937564	10.18613944	8.965784285	0	0	0	0	0	0	9.371085972	0.956749763	0.049713917	0	0	1	1	C11H9MnO5	2.40345583	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46794	0.408438	186	12916	43.346001	57.070301	-367	 Heptacosane	C27H56	821	887	11.20%	593-49-7	 replib	6114	 Heptacosane	C27H56	821	887	11.20%	593-49-7	 w9n11	645267	" CELIDONIOL, DEOXYC29H60?"	MF: 812	873	8.10%	630-03-5		 w9n11	688155	met_1020	4.37E+06	2.69E+06	2.43E+06	233238	272235	162639	120804	779865	415326	356917	121261	391402	119523	100543	95498	292646	266288	283185	22.05920185	21.35917474	21.21252488	17.83144333	18.05449303	17.31131372	16.8823087	19.57286488	18.66388466	18.44522909	16.8877561	18.5782916	16.86692874	16.61745312	16.5431829	18.15879703	18.02262789	18.11138532	met1020	14.32034632	0.0262554	1.427173109	2.13087822	1.726248136	1.284349643	1.637332125	1.573002255	17.7324167	21.54363382	18.37301941	17.9704256	16.67585492	18.09760342	0	0	0	1	0	1	18.53210743	0.956848365	0.063663004	0	0	1	1	C27H56	1.316622057	black	2.206175193	2.060109057	2.126350409	1.439343994	1.524127538	1.318047796	1.326887741	2.059779889	1.792076777	1.745969317	1.308352029	1.857675028	1.319985717	1.286292999	1.246770214	1.615483964	1.554791705	1.548731097
46993	1	161	12916	43.346001	57.070301	-389	 Heptacosane	C27H56	853	888	9.85%	593-49-7	 replib	6114	 Heptacosane	C27H56	853	888	9.85%	593-49-7	 w9n11	645267	" CELIDONIOL, DEOXYC29H60?"	MF: 844	871	7.15%	630-03-5		 w9n11	688155	met_1027	4.37E+06	2.69E+06	2.43E+06	233238	272235	162639	120804	779865	415326	356917	121261	391402	119523	100543	95498	292646	266288	283185	22.05920185	21.35917474	21.21252488	17.83144333	18.05449303	17.31131372	16.8823087	19.57286488	18.66388466	18.44522909	16.8877561	18.5782916	16.86692874	16.61745312	16.5431829	18.15879703	18.02262789	18.11138532	met1027	14.32034632	0.0262554	1.427173109	2.13087822	1.726248136	1.284349643	1.637332125	1.573002255	17.7324167	21.54363382	18.37301941	17.9704256	16.67585492	18.09760342	0	0	0	1	0	1	18.53210743	0.956848365	0.063663004	0	0	1	1	C27H56	1.316622057	black	2.206175193	2.060109057	2.126350409	1.439343994	1.524127538	1.318047796	1.326887741	2.059779889	1.792076777	1.745969317	1.308352029	1.857675028	1.319985717	1.286292999	1.246770214	1.615483964	1.554791705	1.548731097
21594	0.907393	167	14112	47.359001	155.17363	-1428	 1-(4-fluorophenyl)-4-(4-hydroxy-4-(4-bromophenyl)piperidinyl)butanone	C21H23BrFNO2	411	769	44.90%		 w9n11	701977	" N,N'-2-[(1'-( 4""-Bromophenyl )ethylidene)carbohydrazonoyl]-bis(acetamide)"	C13H15BrN4O2	379	669	12.00%		 w9n11	559388	 Glaziovine	C18H19NO3	369	536	8.46%		 w9n11	457333	met_404	500	33238	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	15.02054595	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met404	9.108225108	0.16758243	-1.01630962	-0.773745452	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.98403817	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.369435063	0.956918344	0.197886007	0	0	0	0	C21H23BrFNO2	3.276539343	black	-1.418631617	-0.540425297	-0.106139241	-1.031289174	-0.882262859	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7207	1	30	6230	20.914	95.077484	-257	" 2,2-Dichlorodecanal"	C10H18Cl2O	609	788	54.00%		 w9n11	248269	" 2,2-Dichlorooctanal"	C8H14Cl2O	598	772	37.10%		 w9n11	169839	" 1,8-Dioxacyclotetradeca-3,10-diene-2,9-dione"	C12H16O4	462	616	1.37%		 w9n11	249175	met_96	2428	2167	1290	500	500	500	500	500	500	500	500	500	500	500	500	500	608	500	11.24555271	11.08148344	10.33315535	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.247927513	8.965784285	met96	12.60606061	0.049736179	-1.01630962	-0.78836092	-0.907767027	-0.909665007	-0.920334869	-0.923790379	8.965784285	10.8867305	8.965784285	8.965784285	8.965784285	9.059832028	0	0	0	0	0	0	9.368783076	0.956984937	0.095932416	0	0	1	1	C10H18Cl2O	4.546116668	black	1.199948298	1.214591191	1.332904047	1.226875944	0.717579603	0.798159023	1.016021497	0.723024575	0.736266711	0.715422755	0.303331657	0.243584649	0.504595026	0.53390727	0.754053689	0.100097807	0.214507787	0.397750832
30126	1	22	13163	44.174999	208.033722	-611	" Ethyl 6-[(2'-benzoyl-1'-cyano-6',7'-<methylenedioxy>-1',2'-dihydroisoquinolin-1'-yl)methyl]-2,3-(methylenedioxy)benzoate"	C29H22N2O7	521	742	81.80%		 w9n11	774166	" 2-Amino-14,5,6,7,8-hexahydro-3-nitro-4-phenylquinolin-5-one"	C15H15N3O3	436	792	7.36%		 w9n11	423776	" 7,8,10,12-Tetramethyl-1,2-dimethoxybenzo[d]heptalene"	C22H24O2	415	561	3.13%		 w9n11	519246	met_667	500	500	500	500	500	500	500	500	500	500	500	4050	500	500	500	500	500	4066	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.98370619	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.9893945	met667	13.05627706	0.042150917	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.630231354	-0.67249524	8.965784285	8.965784285	8.965784285	9.971758254	8.965784285	9.973654356	0	0	0	0	0	0	9.368553093	0.95700843	0.085404848	0	0	1	1	C29H22N2O7	4.709309037	black	-1.418631617	1.754923129	1.823807585	0.821364447	0.637816252	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.043087711	0.102165118	0.022828251
30777	1	16	14882	49.942001	57.13802	120	" 8-Bromo-3,6,7-trihydroxy-2-(p-methoxyphenyl)flavone"	C16H11BrO6	885	885	81.60%		 w9n11	640422	" (S)-(+)-2-[2-(4-Bromophenyl)ethyl]-1,3-propanediol Acetate Methanesulfonate"	C14H19BrO5S	829	829	15.60%		 w9n11	640272	" 2,2-Diichloro-N-(2-phenylmethoxyiminopropyl)-N-(phenylmethyl)acetamide"	C19H20Cl2N2O2	759	759	2.26%		 w9n11	640814	met_718	500	500	29786	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	14.86234677	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met718	9.108225108	0.16758243	-1.01630962	-0.769108844	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.93130511	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.358888451	0.957996704	0.197886007	0	0	0	0	C16H11BrO6	1.144087519	black	-1.418631617	1.398135378	-1.266897303	-1.031289174	-1.021077498	0.380787052	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.024650514	-0.937350513	-0.944790729	-0.967098111
6741	1	42	9439	31.68	163.038116	-281	 (E)-5-[p-Methoxy-3'-isopropylphenyl]-2-methylpent-2-en-1-ol	C16H24O2	761	897	67.90%		 w9n11	319191	 3-Methoxy-3-methylphthalate	C10H10O3	685	723	8.55%		 w9n11	125510	" Ethyl (E)-9-[p-methoxy-3'-isopropylphenyl]-3-oxo-2,6-dimethylnon-6-enoate"	C23H34O4	659	839	2.56%		 w9n11	634954	met_83	80507	33814	32390	1225	1738	1637	1390	500	816	1251	500	500	2120	1605	966	1830	500	1343	16.29682661	15.04533307	14.98326085	10.25856603	10.76321237	10.67683861	10.44086917	8.965784285	9.672425342	10.28886607	8.965784285	8.965784285	11.04984855	10.64835758	9.915879379	10.83762793	8.965784285	10.39124359	met83	11.11688312	0.084830498	-0.570251633	0.460739473	-0.702396307	-0.462662409	-0.794791999	-0.645772456	10.56620567	15.44180684	9.693026265	9.406811548	10.5380285	10.06488527	0	1	1	1	1	4	11.02891169	0.958046086	0.137896733	0	0	0	0	C16H24O2	5.146405177	black	-1.418631617	-1.255579027	-1.266897303	0.5122813	0.73855997	1.943250064	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.348171373	0.131155306	0.136479804	0.160098328
47721	1	27	5871	19.709002	341.017609	-301	" Ethyl 4-(chloromethylene)-2,2-diphenyl-3-oxazoline-5-carboxylate"	C19H16ClNO3	847	882	41.70%		 w9n11	567372	" Diethyl 3,4-dihydro-2-naphthyl-phosphonate"	C20H23O3P	836	870	28.60%		 w9n11	570075	 3-Cyano-2-(4'-fluorophenyl)-6-phenyl-4-(trifluoromethyl)pyridine	C19H10F4N2	807	841	8.11%		 w9n11	569464	met_1066	14515	10248	14139	7473	6097	19256	15976	15665	15662	24199	15790	11766	21295	9782	9819	14022	15720	12674	13.82525695	13.32305476	13.78739247	12.86747181	12.57388383	14.23302043	13.96361862	13.93525715	13.93498083	14.56265981	13.94672355	13.52233632	14.37822711	13.25591375	13.26136039	13.77540452	13.9403136	13.6295843	met1066	13.28138528	0.03877889	0.16987969	-0.031377325	0.48801427	0.417468728	0.510352752	0.380739019	13.22479202	13.64523473	13.94461887	14.01057323	13.63183375	13.78176747	0	0	0	0	0	0	13.80280561	0.958123471	0.079765307	0	0	1	1	C19H16ClNO3	17.30263202	black	-0.073325891	-0.089848806	0.069042721	0.056011675	-0.010664095	0.464291489	0.49516222	0.48687424	0.482006351	0.640756713	0.490666627	0.399634916	0.616885033	0.324926272	0.310594878	0.398246934	0.428120919	0.315849204
30827	1	49	14939	50.132999	57.138081	-151	 3-Cyano-2-[2'-pyridyl]-6-(4'-methoxyphenyl)-4-(trifluoromethyl)pyridine	C19H9F6N3	819	819	87.60%		 w9n11	665420	" 3,4-Diphenyl-6,7,8,9-tetrahydropyridazino[4',3':4,5]thieno[3,2-b]quinoline"	C25H19N3S	731	731	7.65%		 w9n11	666028	 6-(4-Chlorophenyl)-3-cyano-4-[N-(2-pyridyl)piperazino]-2H-pyran-2-one	C21H17ClN4O2	689	689	1.71%		 w9n11	664107	met_720	500	500	29222	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	14.8347673	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met720	9.108225108	0.16758243	-1.01630962	-0.771656025	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.92211196	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.357049819	0.958184947	0.197886007	0	0	0	0	C19H9F6N3	1.139729961	black	0.475617765	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
14247	1	25	8198	27.515999	85.100388	-1187	" 1,3,2-Oxazaborolane, 2-butyl-"	C6H14BNO	611	689	45.20%	31748-10-4	 w9n11	32529	" 1,3,2-Oxazaborolane, 2-butyl-"	C6H14BNO	611	688	45.20%	31748-10-4	 mainlib	54812	 2-Isopropylpiperazine	C7H16N2	589	666	17.90%	84468-53-1	 mainlib	54808	met_241	1059	500	500	500	500	500	500	500	500	500	500	500	7081	500	500	500	500	914	10.04848687	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.7897374	8.965784285	8.965784285	8.965784285	8.965784285	9.836050355	met241	14.49350649	0.024583879	-1.01630962	-1.213790162	-0.907767027	-0.549554335	-0.920334869	-0.869947037	8.965784285	9.326685148	8.965784285	8.965784285	10.24043532	9.255872975	0	0	0	0	0	0	9.350912403	0.958813846	0.061544861	0	0	1	1	C6H14BNO	3.092760252	black	-0.088039654	-0.167335961	-1.266897303	-1.031289174	0.077402684	0.026158351	0.245440952	0.28708385	0.428016755	-0.952450498	0.034598119	0.188014818	0.238313866	0.220571497	0.224732409	-0.937350513	-0.944790729	-0.967098111
44659	1	39	11993	40.249001	186.050507	481	" 3,4,5-Trimethyl-1-phenylpyrazole"	C12H14N2	966	987	40.00%	10252-57-0	 w9n11	146892	" Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one"	C11H10N2O	952	973	25.10%		 w9n11	146276	 6-Methoxy-1-azulenecarbaldehyde	C12H10O2	942	962	17.70%		 w9n11	146815	met_979	11970	8307	7861	6194	5374	4694	6620	6538	5720	19325	6993	6253	6448	5958	5794	10686	8534	6928	13.54713553	13.02011184	12.94049713	12.59665567	12.39178061	12.19660213	12.6926155	12.67463366	12.48179943	14.23818079	12.77169579	12.6103328	12.65463603	12.54061241	12.50034397	13.3834343	13.0590064	12.75822321	met979	16.83116883	0.009924167	-0.060540611	-0.162276102	0.115850809	0.114601694	0.282999584	0.183479936	12.3950128	13.16924817	12.61634953	13.20673646	12.56519747	13.06688797	0	0	0	0	0	0	12.92488392	0.9590038	0.048467697	0	0	1	1	C12H14N2	4.622487574	black	-0.08952696	-0.213286606	-0.180160079	-0.262264027	-0.068866244	-0.101015392	-0.056055189	-0.075912308	-0.202248473	0.49733855	-0.140789569	0.405045023	0.072615667	-0.17022886	-0.140026692	0.055689985	-0.209676057	-0.259198131
7213	1	28	7448	25	85.054832	-1008	 6-Hexylhexan-6-olide	C12H22O2	620	862	36.60%	16429-21-3	 w9n11	177366	 2-(Dimethylamino)-3-methyl-1-butene	C7H15N	589	666	9.98%	7694-48-6	 w9n11	19248	 2-(Dimethylamino)-3-methyl-1-butene	C7H15N	589	666	9.98%	7694-48-6	 mainlib	10550	met_97	19537	11134	13841	500	2608	500	500	1653	1847	500	500	500	500	500	500	500	500	500	14.25392133	13.44268437	13.75666056	8.965784285	11.34872815	8.965784285	8.965784285	10.69087101	10.85096815	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met97	11.35930736	0.077886437	-0.793869487	0.016010206	-0.573245514	-0.909665007	-0.920334869	-0.949746451	9.760098908	13.81775542	10.16920781	8.965784285	8.965784285	8.965784285	0	0	1	1	1	3	10.17686322	0.959047862	0.1321266	0	0	0	0	C12H22O2	3.40219328	black	1.328151489	1.188212084	1.260693638	1.378547069	1.362288606	1.425549808	1.379004061	1.336341234	1.285696426	1.591619767	1.417260197	1.304226322	1.495394884	1.446301391	1.387991702	1.592424041	1.531294307	1.485320844
7641	1	30	9156	30.731001	67.053772	-431	 Methoxycarbonylmethylthiobenzene	C9H10O2S	602	752	69.20%		 w9n11	135089	" 9-Ethyl-1,7-dioxaspiro[5.5]undec-4-ene"	C11H18O2	510	657	5.79%		 w9n11	136965	 (2R)-2-(Tetrahydro-2H-pyranyloxymethyl)oxetane	C10H16O2	504	827	4.55%		 w9n11	104741	met_110	4216	3167	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.04165915	11.62890115	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met110	9.108225108	0.16758243	-1.01630962	-0.792365025	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.87878153	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.348383734	0.959073198	0.197886007	0	0	0	0	C9H10O2S	2.181958603	black	-0.796984294	-0.978135138	-0.844619592	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.690694971	-0.786297036	-0.902007961	-0.914764625	-0.683595018	-0.944790729	-0.967098111
25757	1	35	13188	44.259003	207.033691	-380	" 2-Acetamido-3-(3,4-methylenedioxyphenyl)propenoic acid"	C12H11NO5	674	945	34.80%		 w9n11	320131	" n-Propyl o-Isocyano-m,p-dimethoxybenzoate"	C13H15NO4	667	935	26.70%		 w9n11	320441	" n-Propyl 2-Isocyano-4,5-dimethoxybenzoate"	C13H15NO4	667	935	26.70%		 w9n11	320442	met_510	500	500	26698	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	14.70444405	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met510	9.108225108	0.16758243	-1.01630962	-0.783692399	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.87867087	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.348361602	0.959075469	0.197886007	0	0	0	0	C12H11NO5	4.677775751	black	0.60260197	0.699402685	0.58653821	-0.12541353	-0.063770862	-0.996562187	-0.929047357	-0.012795917	-0.0119501	0.174738116	0.013293922	-0.039377555	-0.912222436	0.011829578	0.055353504	0.152766255	-0.944790729	0.128706721
46821	1	164	13106	43.983002	57.070297	-151	 Pentatriacontane (CAS)	C35H72	893	895	11.10%	630-07-9	 w9n11	765466	 Hexatriacontane (CAS)	C36H74	889	894	9.36%	630-06-8	 w9n11	772632	 Heptacosane	C27H56	883	890	7.36%	593-49-7	 replib	6114	met_1022	6.18E+06	4.06E+06	3.45E+06	350843	359301	263610	184208	1.12E+06	619401	490293	187105	303876	230878	175168	143089	451331	430635	384238	22.55917541	21.9530483	21.71816493	18.42046605	18.45483343	18.00804557	17.49097619	20.0950673	19.24051419	18.90328464	17.51348859	18.21312321	17.81677118	17.41837972	17.12655324	18.78382635	18.71610605	18.55164068	met1022	12.53679654	0.051010606	1.583671031	2.276676935	1.88587854	1.505621781	1.703683096	1.735024334	18.29444835	22.07679621	18.94218589	18.20996548	17.45390138	18.68385769	0	0	1	1	0	2	19.07334133	0.959163265	0.097868137	0	0	1	1	C35H72	1.297553473	black	2.344588831	2.21899209	2.266449885	1.60348961	1.636238995	1.511284488	1.500336882	2.205475577	1.95182316	1.87635946	1.482322331	1.752367498	1.588332417	1.515350018	1.413182909	1.789050175	1.74618353	1.669839297
28304	0.870599	168	13106	43.983002	57.070297	-509	 Pentatriacontane (CAS)	C35H72	793	832	12.30%	630-07-9	 w9n11	765466	 Hexatriacontane (CAS)	C36H74	787	837	9.64%	630-06-8	 w9n11	772632	 Tetratetracontane	C44H90	783	818	8.14%	7098-22-8	 replib	6126	met_593	6.18E+06	4.06E+06	3.45E+06	350843	359301	263610	184208	1.12E+06	619401	490293	187105	303876	230878	175168	143089	451331	430635	384238	22.55917541	21.9530483	21.71816493	18.42046605	18.45483343	18.00804557	17.49097619	20.0950673	19.24051419	18.90328464	17.51348859	18.21312321	17.81677118	17.41837972	17.12655324	18.78382635	18.71610605	18.55164068	met593	12.53679654	0.051010606	1.583671031	2.276676935	1.88587854	1.505621781	1.703683096	1.735024334	18.29444835	22.07679621	18.94218589	18.20996548	17.45390138	18.68385769	0	0	1	1	0	2	19.07334133	0.959163265	0.097868137	0	0	1	1	C35H72	1.297553473	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.534085086	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30894	1	14	5317	17.85	105.033661	-155	" 1-Benzoyl-2-(p-methylphenyl)-3,3-dicyanocyclopropane"	C19H14N2O	933	994	4.78%		 w9n11	428033	" 1-Benzoyl-2-(p-fluorophenyl)-3,3-dicyanocyclopropane"	C18H11FN2O	931	991	4.41%		 w9n11	438262	" 1-Benzoyl-2-(p-chlorophenyl)-3,3-dicyanocyclopropane"	C18H11ClN2O	930	990	4.24%		 w9n11	481302	met_724	14101	18349	18075	24200	20845	19695	33885	38488	43422	11485	44768	51269	26484	36924	45320	52993	55053	62500	13.78350986	14.16341382	14.14170803	14.56271943	14.34741375	14.2655418	15.04835915	15.23212108	15.40613856	13.48746324	15.45018025	15.64579914	14.69283342	15.17227123	15.46786024	15.69351418	15.74853356	15.93156857	met724	13.78354978	0.032149737	0.495913663	0.072436374	0.84751535	0.839591628	0.751786489	0.935718077	14.39189166	14.0295439	15.22887293	14.86114754	15.11098829	15.79120544	1	0	0	0	0	1	15.00435162	0.959181178	0.071708468	0	0	1	1	C19H14N2O	5.884238711	black	-1.418631617	-1.255579027	-0.349850878	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46998	1	74	5650	18.967999	266.999451	-143	" 2-(2-Pyridyl)-3-(trimethylsilyl)-5,6,7,8-tetrahydroquinoline"	C17H22N2Si	882	895	38.20%		 w9n11	415918	 2-[2'-(p-Chlorophenyl)-1'-methylethenyl]-benzimidazole	C16H13ClN2	870	909	25.40%		 w9n11	375968	 4H-3-(p-methylanilino)1-benzothiopyran-4-one 1-oxide	C16H13NO2S	864	864	20.00%	116884-81-2	 w9n11	418088	met_1029	653321	273805	457671	173583	117153	421558	341961	373433	408748	162323	433386	320092	495651	241028	248640	283095	389692	357136	19.31743249	18.06278927	18.80395135	17.40526614	16.83803437	18.68537161	18.38347227	18.5104899	18.64085215	17.30850791	18.72529302	18.28812709	18.91896512	17.87884123	17.92369888	18.11092674	18.57197479	18.44611404	met1029	11.74025974	0.068020556	1.401062784	1.361447185	1.767912702	1.729111916	1.67187452	1.649802029	17.64289071	18.7280577	18.51160477	18.10730934	18.24050174	18.37633852	0	0	0	0	0	0	18.39276242	0.959230066	0.120088408	0	0	0	0	C17H22N2Si	14.0763109	black	1.447138509	1.17820462	1.458998427	1.320579274	1.183470048	1.69913903	1.754667334	1.763374802	1.78569597	1.422390138	1.819236249	1.773997173	1.899721014	1.647037417	1.640577317	1.602190724	1.706404995	1.640810369
41495	1	12	1250	4.205	94.944847	-270	" Ethene, trichloro- (CAS)"	C2HCl3	732	772	69.50%	79-01-6	 w9n11	35744	" Ethene, trichloro- (CAS)"	C2HCl3	731	850	69.50%	79-01-6	 w9n11	35747	 Trichloroethylene	C2HCl3	729	769	69.50%	79-01-6	 w9n11	35746	met_919	2267	1592	1787	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.14656868	10.63662462	10.80332392	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met919	17.76623377	0.00684373	-1.01630962	-0.79374351	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.86217241	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.345061909	0.959414113	0.048467697	0	0	1	1	C2HCl3	22.57903615	black	0.964299643	1.053578505	1.201695209	1.466671818	1.03493978	1.170991882	1.065273001	1.010895955	1.067792021	0.898095747	1.004395489	1.085387259	0.990470931	1.024106046	1.183383519	1.182407297	1.191941788	1.22417019
47573	1	64	6051	20.313	341.017853	-219	" Ethyl 4-(chloromethylene)-2,2-diphenyl-3-oxazoline-5-carboxylate"	C19H16ClNO3	859	859	48.00%		 w9n11	567372	 7-[(4'-Formphenyl)ethynyl]-10-methyl-10H-phenothiazine	C22H15NOS	826	826	12.60%		 w9n11	568049	 3-Cyano-2-(4'-fluorophenyl)-6-phenyl-4-(trifluoromethyl)pyridine	C19H10F4N2	824	829	11.60%		 w9n11	569464	met_1055	85589	41354	66833	33348	21168	114033	73327	74294	84613	69500	79415	61661	118928	39297	43586	70487	81288	67913	16.38513777	15.33573926	16.02827301	15.02531262	14.36959735	16.79909186	16.1620569	16.18095808	16.36859172	16.08472536	16.27712391	15.91207067	16.85972889	15.26213156	15.41157719	16.10506958	16.31075477	16.05140014	met1055	11.22077922	0.081787996	0.775179823	0.591302071	1.130423984	1.046867882	1.100465447	1.036523572	15.39800061	15.91638335	16.23720223	16.09130664	15.84447921	16.1557415	0	0	0	0	0	0	16.04902259	0.959435413	0.136607377	0	0	0	0	C19H16ClNO3	16.78815798	black	0.635356421	0.448618375	0.689931417	0.6573469	0.492208118	1.17598445	1.121640939	1.113430016	1.156200997	1.074028061	1.138580013	1.088788268	1.317951637	0.898684553	0.923967457	1.045178409	1.082334835	0.982057473
17998	1	6	15951	53.528999	105.044609	-816	 Methyl p-(1-methyl-2-hydroxyethyl)benzyl sulfone	C11H16O3S	740	945	24.80%		 w9n11	260018	 Dimethyl-O-(1-methylethyl) ester of carbamothioic acid	C6H13NOS	735	735	20.00%	24060-02-4	 w9n11	61380	 2-[(2'-Methylphenyl)methoxy]methylbenzoic acid	C16H16O3	724	924	13.70%		 w9n11	342017	met_311	500	500	500	500	500	2236	2453	3780	500	1566	2363	1685	1548	1789	3062	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.12670447	11.26033152	11.88417052	8.965784285	10.6128685	11.20640391	10.71853288	10.59618976	10.80493767	11.58025857	8.965784285	8.965784285	8.965784285	met311	15.15151515	0.019110443	-0.8165345	-1.313702649	-0.418399368	-0.332197028	-0.387911517	-0.949746451	9.686091014	8.965784285	10.70342877	10.8459351	10.99379533	8.965784285	1	0	0	0	1	2	10.09494555	0.959499084	0.052529598	0	0	1	1	C11H16O3S	1.962386948	black	0.825600456	0.737156823	0.706841943	0.233381902	0.102753737	-0.055559739	0.061157451	-0.039729138	-0.894633495	0.037800333	-0.89416719	0.015898153	-0.912222436	-0.01786105	-0.042940083	0.050755187	-0.007188165	0.05035327
47642	1	17	7615	25.559999	326.965851	-157	 n-Hexadecyloxy(triethyl)silane	C22H48OSi	864	919	30.40%		 w9n11	600476	" 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose"	C15H20O6S	862	917	28.10%		 w9n11	536266	 2-[(E)-(Methylthio)(1'-oxoacenaphthen-2'-yl)methylamino]-acetate	C18H17NO3S	822	873	6.51%		 w9n11	534703	met_1063	18464	9833	15354	6594	4926	19845	13990	13592	13423	15745	13891	11131	19365	6661	7421	12908	12978	11714	14.17242751	13.26341593	13.90632693	12.68693817	12.26620091	14.27648794	13.77210834	13.73047014	13.71241953	13.94260614	13.76186284	13.44229559	14.24116388	12.70152307	12.85739789	13.65597786	13.66378045	13.51594618	met1063	10.80519481	0.094586964	0.128406972	0.006325799	0.430225255	0.313299536	0.426691766	0.333824312	13.07654234	13.78072346	13.73833267	13.71558819	13.26669495	13.6119015	0	0	0	0	0	0	13.62264815	0.95991192	0.144411647	0	0	0	0	C22H48OSi	12.7920917	black	0.022785471	-0.105804389	0.101996314	0.005701553	-0.096827722	0.476347086	0.440588429	0.429738189	0.420349147	0.464252165	0.439270424	0.37655271	0.578162332	0.166376066	0.195360211	0.365082998	0.35180102	0.284588918
17033	0.978235	177	12529	42.047997	57.070202	-2259	" 4-(4-Tolyl)-7-methyl-1,2,3,4-tetrahydronaphth-1-one"	C18H18O	531	608	9.15%		 w9n11	325559	" Sulfurous acid, 2-propyl tetradecyl ester"	C17H36O3S	523	819	6.82%		 mainlib	7800	" Sulfurous acid, 2-propyl tetradecyl ester"	C17H36O3S	523	819	6.82%		 w9n11	517559	met_290	700756	507577	485314	72893	60232	38487	83316	241791	91018	112550	31041	224928	500	37846	34946	71552	109500	94970	19.41855267	18.95326717	18.88855895	16.15349266	15.87824254	15.2320836	16.34630596	17.88340102	16.47386426	16.78020653	14.92188741	17.77910374	8.965784285	15.20785321	15.09283971	16.12670447	16.74057134	16.53518423	met290	12.84848485	0.045506119	0.875936831	1.458004666	1.31597541	0.267994399	1.220332204	1.122428418	15.75460627	19.08679293	16.90119041	16.49373256	13.08882573	16.46748668	0	0	0	1	0	1	16.40760566	0.960201421	0.089688424	0	0	1	1	C18H18O	1.357263272	black	0.875483517	0.932594753	0.946388952	1.01769291	0.993170594	1.029516486	0.936212356	0.924179193	0.906375996	1.060512766	0.948962464	0.971648849	0.970784459	0.951818955	0.945399717	1.106033736	1.123270678	1.089319944
25763	1	152	12529	42.047997	57.070202	-625	 Tricosane (CAS)	C23H48	768	899	19.00%	638-67-5	 w9n11	528814	 Pentatriacontane (CAS)	C35H72	754	890	11.90%	630-07-9	 w9n11	765470	 Tetracosane (CAS)	C24H50	744	918	8.40%	646-31-1	 w9n11	561870	met_511	700756	507577	485314	72893	60232	38487	83316	241791	91018	112550	31041	224928	500	37846	34946	71552	109500	94970	19.41855267	18.95326717	18.88855895	16.15349266	15.87824254	15.2320836	16.34630596	17.88340102	16.47386426	16.78020653	14.92188741	17.77910374	8.965784285	15.20785321	15.09283971	16.12670447	16.74057134	16.53518423	met511	12.84848485	0.045506119	0.875936831	1.458004666	1.31597541	0.267994399	1.220332204	1.122428418	15.75460627	19.08679293	16.90119041	16.49373256	13.08882573	16.46748668	0	0	0	1	0	1	16.40760566	0.960201421	0.089688424	0	0	1	1	C23H48	1.357263272	black	-1.418631617	-1.255579027	-1.266897303	-0.905309282	-1.021077498	-0.653666765	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10733	1	23	9350	31.382002	95.078186	-448	 Ethyl trifluoroacetate	C4H5F3O2	580	610	73.00%		 w9n11	52617	" 1,7-Dihydroxy-3,7-dimethyl-oct-2-ene"	C10H20O2	478	689	5.24%		 w9n11	114145	" 4,5,6,6a-tetrahydro-6a-methoxy-6-methyl-3-phenyl-3aH-pyrrolo[3.2-d]isoxazol"	C13H16N2O2	467	651	3.59%	104739-48-2	 w9n11	271752	met_172	3926	500	1827	500	500	500	823	500	500	500	500	500	500	500	500	500	500	500	11.93884446	8.965784285	10.83526092	8.965784285	8.965784285	8.965784285	9.68474862	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met172	10.3030303	0.112457223	-1.01630962	-0.866685924	-0.839473721	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.57996322	9.205439063	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.336551027	0.960288682	0.161248187	0	0	0	0	C4H5F3O2	3.029704287	black	-0.235419399	-0.249980528	-0.211409376	-1.031289174	-0.230313783	-0.217378701	-0.321618227	-0.265887191	-0.356879702	-0.040003108	-0.180591896	-0.313382931	-0.125434244	-0.119799827	-0.255549227	0.066101613	-0.067019433	-0.036192498
14482	1	45	13266	44.52	207.033417	-1374	 1-[?-[N-Methylureido]-(3'-nitrobenzyl)]-naphthalen-2-ol	C19H17N3O4	434	704	27.20%		 w9n11	589039	" 1-(2'-Bromo-4',5'-dimethoxybenzyl)-6,7-dimethoxyisochroman-3-one"	C20H21BrO6	431	508	24.00%		 w9n11	720783	 threo-2-diphenylphosphinoyl-3-methyl-1-pyrrolidin-1-ylhexan-3-ol	C23H32NO2P	426	917	19.40%	114893-56-0	 w9n11	653182	met_245	500	500	23492	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	14.51988192	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met245	11.23809524	0.081290713	-1.01630962	-0.80073816	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.81715016	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.336057461	0.96033945	0.136196497	0	0	0	0	C19H17N3O4	4.650346294	black	0.350582592	0.355174459	0.19234833	0.453561622	0.351268206	0.211914976	-0.268036636	0.10532777	-0.894633495	0.566779781	0.274042559	0.233111973	0.272054764	0.183662341	0.281733956	0.562454388	0.418559431	0.549413654
43897	1	43	10690	35.877003	166.081055	-702	 (E)-3-Chloro-3-(o-hydroxyphenyl)prop-2-en-1-ol	C9H9ClO2	587	757	73.10%		 w9n11	140039	 9H-Fluorene (CAS)	C13H10	516	784	10.40%	86-73-7	 w9n11	100933	 Fluorene	C13H10	495	633	10.40%	86-73-7	 replib	25604	met_962	5504	5891	5706	500	1421	1506	1216	1245	1082	1240	500	500	1532	500	500	1554	1206	1512	12.42626475	12.52429684	12.47826403	8.965784285	10.47269084	10.55650605	10.24792751	10.28193003	10.07948478	10.27612441	8.965784285	8.965784285	10.58120058	8.965784285	8.965784285	10.60177079	10.23601419	10.56224242	met962	14.11255411	0.028403833	-0.728583957	-0.352617881	-0.5607311	-0.75753745	-0.796001014	-0.535068421	9.99832706	12.47627521	10.20311411	9.402564325	9.504256384	10.4666758	0	0	1	1	0	2	10.41057717	0.96040084	0.066500551	0	0	1	1	C9H9ClO2	4.629178613	black	1.269584591	1.156878682	1.221952933	1.280788497	1.297162397	1.346220343	1.323672809	1.286074284	1.237385246	1.503121452	1.355479182	1.290905619	1.420441368	1.372713007	1.321772736	1.502098484	1.457701282	1.393333409
19987	1	54	9177	30.801001	95.080238	-546	" 4a,10b-dihydro-3,3,6,10b-tetramethylnaphtho[2,1-e](1,2-(18)-O2)[1,2,4]trioxine"	C15H18O3	536	720	68.40%	122052-90-8	 w9n11	312931	 7-(Ethoxycarbonyl)-8-nitroabicyclo[4.1.0]octane	C9H14N2O4	440	800	5.45%		 w9n11	219142	" 3,12,15,17-Tetraoxa-trispiro[5.0.1.5.2.1]heptadecane"	C13H20O4	439	545	5.24%		 w9n11	295173	met_344	4694	3239	2488	500	500	860	652	500	500	500	500	981	500	500	500	500	500	500	12.19660213	11.66133275	11.28077077	8.965784285	8.965784285	9.74819285	9.348728154	8.965784285	8.965784285	8.965784285	8.965784285	9.938109326	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met344	11.75757576	0.067600721	-0.943976654	-0.56136741	-0.871391783	-0.909665007	-0.826868265	-0.949746451	9.22658714	11.71290188	9.093432241	9.289892632	8.965784285	8.965784285	0	1	0	1	1	3	9.605559065	0.960546604	0.120088408	0	0	0	0	C15H18O3	3.086920389	black	0.294610013	0.249153208	0.330476906	0.537663892	0.979663588	0.388771366	0.41419259	0.55480726	-0.894633495	0.658541774	0.596703303	0.434093429	-0.912222436	0.691349267	0.637572034	0.561657121	0.473574689	0.529450332
9763	1	38	9490	31.851002	67.053894	-573	" 5,6-Dimethoxy-N-benzoylindan-1-methyleneamine"	C19H21NO3	720	720	44.50%		 w9n11	494804	" 1,1,1-Trifluoro-3-(4-pyridyl)-2-propanone"	C7H5F3N2O	714	937	35.00%		 w9n11	153740	 1-(1-trifluoromethyl-1-hydroxy-ethyl)benzene	C9H9F3O	671	881	7.71%	426-54-0	 w9n11	154279	met_151	3915	2878	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.93479659	11.49085088	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met151	9.108225108	0.16758243	-1.01630962	-0.814537547	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.79714392	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.332056211	0.960751209	0.197886007	0	0	0	0	C19H21NO3	2.105236564	black	1.420342423	1.605925036	1.459102349	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	1.266436236	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.876362725	0.947611173
27359	0.964339	60	14568	48.889	81.070053	-1374	" (-)-spiro[1-Formyl-5-hydroxy-3,5,8-trimethylbicyclo[4.3.0]non-2-en-7-one-4,1'-cyclopropane]"	C15H20O3	459	463	28.60%		 w9n11	318410	" 3-[(2',3',3'-Trimethyl)carbazoylthio]-thiazolidin-2-thione"	C7H13N3OS2	448	614	19.70%		 w9n11	232865	" 3-Fluoro-5,7-dimethoxy-4-quinolinecarboxylic acid"	C12H10FNO2	414	588	5.03%		 w9n11	233505	met_566	21869	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.41659963	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met566	9.108225108	0.16758243	-1.01630962	-0.810697927	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.78272273	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.329171974	0.961048238	0.197886007	0	0	0	0	C15H20O3	1.658247315	black	-1.418631617	-0.304661386	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.352663595	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.102843165
21713	0.907397	91	14514	48.707001	155.175735	-308	 2-[?-(Acetoxyimino)benzyl]-4-phenyl-1-(p-tolyl)imidazole	C25H21N3O2	562	562	91.60%	79750-82-6	 w9n11	668809	 S-Phenyl-S-(2-methyl)hexyl-N-(toluene-p-sulfonyl)sulfoximine	C20H27NO3S2	414	608	2.63%		 w9n11	665535	" 4-(4'-Methoxyphenyl)-3-(chlorosulfonyl)-7-phenyl-4,5-dihydro-1,3-oxazepin-2-one"	C18H16ClNO5S	413	838	2.53%		 w9n11	665361	met_408	500	21343	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	14.38147536	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met408	9.108225108	0.16758243	-1.01630962	-0.830737087	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.77101464	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.326830356	0.961289521	0.197886007	0	0	0	0	C25H21N3O2	3.185902064	black	0.183861424	0.378687276	0.38732799	-0.003986683	-1.021077498	-0.176501684	0.040610537	-0.042878651	0.003722123	0.009513858	0.036178841	-0.91438692	-0.248646645	-0.069128755	-0.914764625	0.02923801	-0.13861375	0.122690044
47840	1	113	11003	36.927998	105.033836	-278	" 2-[4'-(2""-Chlorophenyl)-2'-thiazolylamino]-4-oxo-5H-3,1-benzoxazine"	C17H10ClN3O2S	834	870	37.50%		 w9n11	597134	" 3-[4'-(2""-Chlorophenyl)-2'-thiazolyl]-2,4-dioxo-1.2.3.4-tetrahydroquinazoline"	C17H10ClN3O2S	834	870	37.50%		 w9n11	597136	" Methyl 5,7-bis(O-benzyl)-2,3-dideoxy-D-<xylo>-hept-2-enonate"	C22H28O6	801	842	9.82%		 w9n11	658038	met_1079	1.07E+06	445490	449757	72530	53605	53650	63478	50651	45072	68054	58902	52988	62351	51029	57545	62573	64488	61811	20.02917937	18.76503352	18.77878621	16.14629023	15.71007995	15.71129055	15.95396905	15.62830313	15.45994385	16.05439234	15.846029	15.69337805	15.92812508	15.63902975	15.81240296	15.93325265	15.97674311	15.91557599	met1079	16.22510823	0.012595388	0.903872601	1.487428838	0.97535171	1.033179559	1.036613045	0.97743724	15.85588691	19.1909997	15.68073868	15.8645998	15.79318593	15.94185725	0	1	0	1	0	2	16.49427627	0.96129631	0.048467697	0	0	1	1	C17H10ClN3O2S	2.844287307	black	1.644179879	1.366080804	1.452025831	0.969734783	0.867597316	0.874285703	1.062343115	0.959238001	0.904474013	1.065393461	1.018724143	1.025721532	1.05475766	1.006473676	1.03830734	0.997466066	0.99015154	0.944694113
16531	0.909778	102	11003	36.927998	105.033836	-301	" [1,1'-Biphenyl]-4,4'-diamine (CAS)"	C12H12N2	841	903	37.40%	92-87-5	 w9n11	142037	" Methanone, diphenyl- (CAS)"	C13H10O	840	901	36.00%	119-61-9	 w9n11	137584	" Methanone, diphenyl- (CAS)"	C13H10O	834	893	36.00%	119-61-9	 w9n11	137579	met_279	1.07E+06	445490	449757	72530	53605	53650	63478	50651	45072	68054	58902	52988	62351	51029	57545	62573	64488	61811	20.02917937	18.76503352	18.77878621	16.14629023	15.71007995	15.71129055	15.95396905	15.62830313	15.45994385	16.05439234	15.846029	15.69337805	15.92812508	15.63902975	15.81240296	15.93325265	15.97674311	15.91557599	met279	16.22510823	0.012595388	0.903872601	1.487428838	0.97535171	1.033179559	1.036613045	0.97743724	15.85588691	19.1909997	15.68073868	15.8645998	15.79318593	15.94185725	0	1	0	1	0	2	16.49427627	0.96129631	0.048467697	0	0	1	1	C12H12N2	2.844287307	black	0.229455955	0.156018279	0.120762253	0.148544759	0.168258296	0.186569994	0.433683699	0.356078436	0.311153379	0.356927332	0.352900968	0.30614238	0.384700979	0.386304888	0.387517018	0.261534224	0.223162066	0.216330289
4407	1	163	11731	39.369999	69.069809	-1323	" 1,3-Dioxolane, 4-heptyl-5-methyl-2,2-bis(trifluoromethyl)-, cis-"	C13H20F6O2	479	589	22.00%	38363-95-0	 w9n11	521593	" 1,3-Dioxolane, 4-heptyl-5-methyl-2,2-bis(trifluoromethyl)-, cis- (CAS)"	C13H20F6O2	479	589	22.00%	38363-95-0	 w9n11	521594	" 1,3-Dioxolane, 4-heptyl-5-methyl-2,2-bis(trifluoromethyl)-, cis-"	C13H20F6O2	478	588	22.00%	38363-95-0	 mainlib	52689	met_61	44637	23073	21682	500	8153	500	500	500	500	12738	500	500	500	500	500	9110	500	500	15.44595245	14.49391798	14.40421022	8.965784285	12.9931153	8.965784285	8.965784285	8.965784285	8.965784285	13.63685116	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.15323534	8.965784285	8.965784285	met61	8.121212121	0.229356856	-0.640371245	0.279565784	-0.907767027	-0.909665007	-0.477112731	-0.562137959	10.30822796	14.78136022	8.965784285	10.52280658	8.965784285	10.3616013	0	1	0	1	0	2	10.71946733	0.961636212	0.259522789	0	0	0	0	C13H20F6O2	1.754376702	black	0.139777982	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.360351878	-0.899620229	-0.894633495	-0.952450498	-0.32840522	-0.26507819	-0.491110936	-0.374876898	-0.914764625	-0.937350513	-0.40391719	-0.967098111
47641	1	10	7520	25.242001	326.965942	-367	 n-Hexadecyloxy(triethyl)silane	C22H48OSi	830	880	24.70%		 w9n11	600476	" 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose"	C15H20O6S	818	869	16.50%		 w9n11	536266	" 2,3-Dihydro-5-[4E)-3-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-4-hexen-1-ynyl]-5-methyl-1,4-dioxepin isomer"	C22H32O3	805	850	10.60%		 w9n11	575331	met_1062	25354	8753	12608	5669	4175	20457	10167	11500	11445	11067	12533	10123	16998	6548	6416	11337	12350	10364	14.62992575	13.09556186	13.62205182	12.46887855	12.02756048	14.32030697	13.31160642	13.48934624	13.48242984	13.43397657	13.61344417	13.30534928	14.05307739	12.67683861	12.64745843	13.4687513	13.59222342	13.3392933	met1062	9.593073593	0.142867886	0.089925801	0.007319945	0.34281981	0.273271318	0.351510577	0.293712589	12.93891534	13.78251314	13.42779417	13.45092334	13.12579147	13.46675601	0	0	0	0	0	0	13.45075563	0.961947098	0.191432371	0	0	0	0	C22H48OSi	12.9532497	black	0.149440162	-0.150711531	0.023231204	-0.055066104	-0.163656668	0.488500175	0.309361341	0.362464062	0.356634026	0.319465617	0.39800608	0.337060034	0.525024687	0.159316557	0.13547271	0.31309151	0.33205212	0.235994138
881	1	9	3901	13.099	120.093094	-349	 Bongardol	C36H48O4	756	985	36.00%		 w9n11	786802	" (R)-(+)-3-Ethyl-1,2-thiazolidine 1,1-Dioxide"	C5H11NO2S	749	842	27.60%		 w9n11	64170	" L-Phenylalanine 1,1-dimethylethyl ester nitrate"	C13H20N2O5	747	839	25.40%		 w9n11	419898	met_18	11519	8848	11279	5290	7786	6549	10592	10093	9537	4284	8359	10106	4091	11111	11484	11850	11055	8962	13.49172786	13.11113567	13.46135154	12.36905201	12.92666663	12.67705892	13.37068741	13.30106744	13.2193198	12.06474276	13.02911465	13.30292446	11.99823782	13.43970105	13.48733762	13.53259944	13.4324114	13.12960501	met18	14.04329004	0.029156311	0.012664626	-0.111166759	0.306624876	0.232347457	0.167202345	0.265693112	12.65759252	13.35473836	13.29702488	12.79892729	12.97509216	13.36487195	0	0	0	0	0	0	13.15813093	0.961959764	0.067388999	0	0	1	1	C36H48O4	9.168111612	black	-0.451443594	-0.486728226	-0.496546955	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
11868	1	32	10294	34.549	105.046623	-253	 17-Acetoxy-16?-ent-kauran-19-ioc acid	C22H34O4	714	819	80.00%		 w9n11	612186	 (1R)-Dimethyl-1-[(2'R)-2'-methoxy-2'-phenylacetyloxy]-1-phenylmethyl phosphonate	C18H21O6P	645	803	11.90%		 w9n11	614970	 2-Methyl-2-( 2'-propynyloxy)-4-pentynal	C9H10O2	626	637	5.77%		 w9n11	66402	met_199	500	500	4626	500	500	500	500	500	500	500	500	500	500	500	500	500	500	2156	8.965784285	8.965784285	12.17554955	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.07414146	met199	6.510822511	0.368459725	-1.01630962	-1.017255646	-0.907767027	-0.909665007	-0.920334869	-0.756419752	8.965784285	10.03570604	8.965784285	8.965784285	8.965784285	9.668570011	0	0	0	0	0	0	9.320325781	0.961960397	0.399011331	0	0	0	0	C22H34O4	3.040511245	black	1.745796772	1.718452118	1.805879351	2.396186562	2.418358293	2.416174506	2.579050641	2.536650919	2.515833351	2.553503575	2.528511139	2.637391429	2.565735773	2.618704496	2.598587777	2.484361577	2.454358279	2.420941743
46368	1	10	2393	8.04	225.059372	-117	" (2-2H1)biphenyl-3,4-dicarboxylic anyhdride"	C14H7DO3	895	955	39.80%		 w9n11	250236	 bis[(Trimethylsilyl)oxy]-fluoro(methyl)silane	C7H21FO2Si3	857	890	9.53%		 w9n11	293572	" (2R,5S,3'S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine-5-spiro(3-hydroxycyclohexane)"	C14H24N2O3	856	915	9.16%		 w9n11	375187	met_1008	9430	6071	8544	5681	4224	8656	7652	7960	7207	27054	7526	7362	8706	5177	5089	11228	10053	7882	13.20304206	12.56771846	13.06069593	12.47192919	12.04439412	13.07948478	12.90162116	12.95855272	12.81518313	14.7235543	12.87766757	12.84588203	13.0877943	12.3379006	12.31316648	13.45481335	13.29533847	12.94434603	met1008	13.02164502	0.042693507	-0.022932346	-0.223271926	0.192894907	0.118270577	0.36151869	0.228895324	12.53193603	12.94381882	12.89178567	13.48236797	12.57962046	13.23149928	0	0	0	0	0	0	13.02581844	0.962084347	0.085703262	0	0	1	1	C14H7DO3	27.9924592	black	-0.245581055	-0.291929067	-0.132305656	-0.05421597	-0.158942571	0.144361503	0.192529749	0.214371435	0.171783537	0.686556955	0.193440584	0.20455853	0.252315742	0.062383669	0.040112319	0.309221038	0.250115362	0.127349571
21280	1	69	15202	51.015999	201.052078	-133	" 2-Bromo-1-methyl-[1]benzopyrano[4,3-b]pyrrol-4(1H)-one"	C12H8BrNO2	833	839	34.50%		 w9n11	400175	" 2-Bromo-3-methyl-[1]benzopyrano[4,3-b]pyrrol-4(1H)-one"	C12H8BrNO2	833	839	34.50%		 w9n11	400176	" 8-methoxy-9-hydroxy-4[(tert-butyloxy)carbonyl]-3a,4,5,6-terthydro-1H-benzo[de][1,6]naphthyridin-2(3H)-one"	C17H22N2O5	818	821	20.90%	105400-94-0	 w9n11	551391	met_392	25633	500	500	500	530	500	500	500	500	500	500	500	500	500	500	500	500	511	14.64571472	8.965784285	8.965784285	8.965784285	9.049848549	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.997179481	met392	9.108225108	0.16758243	-1.008462491	-0.78955504	-0.907767027	-0.909665007	-0.920334869	-0.946867655	8.993805706	10.85909443	8.965784285	8.965784285	8.965784285	8.97624935	0	1	1	1	1	4	9.346539327	0.962260511	0.197886007	0	0	0	0	C12H8BrNO2	3.940961305	black	-1.418631617	-1.255579027	-1.266897303	-0.575381441	-0.562156095	0.228024022	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
18246	1	14	13317	44.690998	105.06752	-481	 (E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide	C18H27NO3	698	838	73.00%	404-86-4	 w9n11	478976	" (1R,2R,3S,4S)-2-{(1R)-1-Methylprop-2-en-1-yl}-3,4-di(4-methoxybenzyl)oxycyclohexan-1-ol"	C26H34O5	654	785	15.80%		 w9n11	710327	" 2-Methyl-5,12-dihydroxy-6,11-dioxo-1-azanaphthacene"	C18H11NO4	627	627	4.65%		 w9n11	478869	met_314	500	500	500	500	500	500	500	500	500	500	500	3420	500	2773	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.73978061	8.965784285	11.4372319	8.965784285	8.965784285	8.965784285	8.965784285	met314	15.44588745	0.017058262	-1.01630962	-1.313702649	-0.907767027	-0.674061886	-0.653679168	-0.949746451	8.965784285	8.965784285	8.965784285	9.890449726	9.789600157	8.965784285	0	0	0	0	0	0	9.315480547	0.962460738	0.049841391	0	0	1	1	C18H27NO3	2.350977259	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.343020847	-0.44834671	-0.937350513	-0.944790729	-0.967098111
45268	1	127	12641	42.422997	202.07814	106	" Naphthalene, 1-phenyl- (CAS)"	C16H12	844	917	91.10%	605-02-7	 w9n11	194261	 Pyrene (CAS)	C16H10	737	957	6.04%	129-00-0	 w9n11	188157	 Pyrene (CAS)	C16H10	703	947	6.04%	129-00-0	 w9n11	188156	met_990	187924	154228	158103	11430	12066	9165	9001	9334	7992	15623	8324	5398	7500	9213	7468	9197	7810	8456	17.5197898	17.23470518	17.27050522	13.48053778	13.55865987	13.16191917	13.13586958	13.18827975	12.96434087	13.93138389	13.02306125	12.39820926	12.87267488	13.1694553	12.86650621	13.16694763	12.93110683	13.04575966	met990	11.01298701	0.087975881	0.219731634	0.980086133	0.250284549	0.22989977	0.256793288	0.178040514	13.40037227	17.34166673	13.0961634	13.11755147	12.96954546	13.04793804	0	1	1	1	1	4	13.91457302	0.963045884	0.137896733	0	0	0	0	C16H12	4.76341028	black	0.174296113	-0.067567503	0.030737698	-0.297224695	-0.015195376	-0.124569443	-0.136635667	-0.121453954	-0.185362117	0.52140539	-0.055897592	0.482379824	0.138634132	-0.233038002	-0.141407083	0.021776535	-0.238333521	-0.309004453
26206	1	59	14444	48.473	81.070084	-105	" tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron"	C12H11DFeO4	771	781	82.40%		 w9n11	396967	 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine	C18H19N3	721	729	16.80%	77651-74-2	 w9n11	401578	" Dimethyl furan[3,4-d]cyclopenta[b]pyridine-2,2-dicarboxylate"	C14H15NO5	542	846	0.30%		 w9n11	400632	met_540	17514	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	14.096221	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met540	9.108225108	0.16758243	-1.01630962	-0.840262672	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.67592986	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.307813399	0.963253548	0.197886007	0	0	0	0	C12H11DFeO4	1.672479195	black	1.189819959	1.160341659	1.115174683	1.165933657	1.132028869	0.921306199	0.858719138	0.78558264	0.694050007	1.052521187	0.88328695	0.707680985	0.928092599	0.966882131	0.975332096	1.104678938	1.041149331	1.123079102
41715	1	26	8413	28.238001	105.033714	-110	" 4,4,4-trichloro-3-hydroxy-2-methyl-1-phenylbutan-1-one"	C11H11Cl3O2	861	969	61.60%	103659-44-5	 w9n11	407855	" 2,3-Dibromo-1-phenyl-1-butanone"	C10H8Br2O	784	967	7.51%		 w9n11	469220	 (R)-(+)-O-(1-Phenylethyl)hydroxylamine	C8H11NO	757	989	2.21%		 w9n11	45997	met_926	68628	43249	38753	13496	10520	10538	10034	10118	9662	28305	11721	11485	11511	11588	11456	13195	12978	13588	16.06650969	15.40037915	15.24202038	13.72024426	13.36084708	13.36331346	13.29260922	13.30463652	13.23810614	14.7887693	13.51680804	13.48746324	13.49072555	13.50034397	13.48381578	13.68770373	13.66378045	13.7300455	met926	17.10822511	0.008893623	0.242151864	0.495046785	0.301275101	0.378344751	0.488612639	0.356392923	13.48146827	15.56963641	13.27845063	13.93101353	13.49162843	13.69384323	0	1	0	0	0	1	13.99291444	0.963449632	0.048467697	0	0	1	1	C11H11Cl3O2	3.719587445	black	-0.205708732	-0.062587124	-0.387619045	0.212389896	0.190608004	0.236337889	0.381598818	0.424672038	0.58130084	0.212678439	0.383173299	0.424445471	0.486211163	0.474435975	0.454817765	-0.095455566	-0.029893404	0.072061571
27073	0.999988	77	14997	50.327999	197.214935	-1275	" 10,10-Dihydro-2,4-dimethyl-10-(((4-methylphenyl)sulfonyl)imino)-9H-thioxanthene"	C22H21NO2S2	533	720	31.90%	73839-36-8	 w9n11	668461	" (2'S,5'R)-3-(2-Acatyl-5-isopropyl-3,6-dimethoxy-2,5-dihydroxypyrazin-2-yl)propionaldehyde"	C14H22N2O4	529	689	27.00%		 w9n11	414556	 METHYL 4 / 5-OXOARAQUIDATE	C21H40O3	527	700	24.90%		 w9n11	566099	met_553	500	500	16984	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	14.05188866	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met553	9.108225108	0.16758243	-1.01630962	-0.843961009	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.66115241	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.304857909	0.963559505	0.197886007	0	0	0	0	C22H21NO2S2	3.91859281	black	0.711309794	0.935267756	0.975324168	0.831505595	0.665987413	0.526410519	0.570242269	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.494856271	-0.912222436	-0.902007961	-0.914764625	0.874266069	0.593077279	0.89831749
47341	1	13	3552	11.928	289.000824	273	 3-Iodo-5-(5-methyl-2-thienyl)pyrrole	C9H8INS	946	946	42.10%		 w9n11	433978	 4-(Trimethylsilyl)thianthrene 5-oxide	C15H16OS2Si	944	944	38.80%		 w9n11	475429	" 3-O-Acetyl-5,6-O,S-carbonyl-1,2-isopropylidene-5(S)-thio-?L-idofuranose"	C12H16O7S	898	898	8.19%		 w9n11	474645	met_1046	20504	17593	19738	12665	7247	7894	13229	11310	9841	3123	8939	10960	13075	10904	9496	25676	19560	15972	14.32361776	14.1027139	14.26868819	13.62855946	12.82316818	12.9465408	13.69141639	13.46531131	13.26458921	11.60871685	13.12589773	13.41996018	13.67452333	13.41256985	13.21310422	14.64813285	14.25561875	13.96325736	met1046	15.79220779	0.01491381	0.144914276	0.128592336	0.35654563	0.361544781	0.144151257	0.52112564	13.13275615	14.23167328	13.4737723	12.71819159	13.43339913	14.28900298	0	0	1	0	0	1	13.62920786	0.963574427	0.048467697	0	0	1	1	C9H8INS	24.22877465	black	0.064641271	0.118738708	0.20239703	0.2681074	0.059145577	0.10748985	0.417594019	0.35575826	0.296284612	-0.200113018	0.262455181	0.370111608	0.418076704	0.369728353	0.296829285	0.640597404	0.515141437	0.407638078
3088	1	33	7962	26.725	134.072891	-252	" 3,3,5,8,10,10-Hexamethyl-4-oxotricyclo[6.2.2.0(2,7)]dodeca-5,11-diene-9-spiro-1'-cyclobutan-2'-one"	C21H28O2	638	804	71.00%	91531-42-9	 w9n11	498555	" 3,3,5,8,10,10-Hexamethyl-9-oxotricyclo[6.2.2.0(2,7)]dodeca-5,11-diene-4-spiro-1'-cyclobutan-2'-one"	C21H28O2	499	672	2.46%	91531-41-8	 w9n11	498554	 Chrysantenyl 2-methuylbutanoate	C15H24O2	498	549	2.37%	53820-13-6	 mainlib	25941	met_58	11610	9564	9646	5022	4724	4176	5656	5541	4792	7653	5384	5343	5761	5492	5910	5516	5701	5428	13.50308035	13.22339841	13.23571509	12.29404631	12.20579325	12.027906	12.4655664	12.43593065	12.22641219	12.90180968	12.39446269	12.3834343	12.49210354	12.42311591	12.52894242	12.42940674	12.47699929	12.40620501	met58	15.79220779	0.01491381	-0.121607574	-0.120946967	0.048500494	0.090814023	0.099424399	0.009350206	12.17591519	13.32073129	12.37596975	12.55990223	12.48138729	12.43753701	0	0	0	0	0	0	12.63510551	0.963657579	0.048467697	0	0	1	1	C21H28O2	5.016759252	black	-1.418631617	-1.255579027	-1.266897303	-0.151862311	0.036324941	0.642696989	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16524	1	21	6755	22.674999	125.091553	-270	" (1R,2S,3R,4S)-2-(2',2'-Dimethylpropoxy)-1,7,7-trimethylbicyclo[2.2.1]hepta-3-yl cinnamate"	C24H34O3	735	912	55.20%		 w9n11	627830	 Couglin C	C28H36O5	724	800	37.90%		 w9n11	736374	" 3-methyl-5,9-dinitrobenzo[g]isoquinoline"	C14H9N3O4	631	631	3.13%		 w9n11	417645	met_278	2675	1071	1418	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.38532318	10.06474276	10.46964182	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met278	11.42857143	0.076000265	-1.01630962	-0.853529066	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.63990259	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.300607945	0.963999809	0.129535043	0	0	0	0	C24H34O3	5.516717024	black	-0.57475207	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.051847589	-0.899620229	-0.052297929	-0.079314098	-0.031358834	-0.047791092	-0.056300379	-0.025383437	0.04827942	-0.937350513	-0.289115907	-0.302704867
6279	1	21	8946	30.026001	81.053001	-1558	" (+)-(6S,7R)-1-Acetoxy-6,7-bis[(S)-O-acetylmandeloxy]-5,6,7,8-tetranaphthalene"	C32H30O10	499	955	19.10%		 w9n11	794493	" 4,6,6-trimethyl-3-cyclohexene-1,2-dione"	C9H12O2	495	832	16.10%	108946-91-4	 w9n11	70506	 Bis(chloromethoxy)methane	C3H6Cl2O2	474	745	6.87%	15112-21-7	 w9n11	55932	met_75	7400	6469	5054	500	1508	500	500	500	500	500	500	500	500	500	500	2535	500	500	12.85330956	12.659327	12.30320995	8.965784285	10.55842071	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.30777003	8.965784285	8.965784285	met75	7.393939394	0.285946296	-0.86764214	-0.317335686	-0.907767027	-0.909665007	-0.920334869	-0.732962171	9.496663094	12.60528217	8.965784285	8.965784285	8.965784285	9.7464462	0	1	1	1	0	3	9.849816244	0.964146219	0.31726283	0	0	0	0	C32H30O10	2.699427107	black	1.333641726	1.39371836	1.020017541	1.681479043	1.734509838	1.746419317	1.886989173	1.921453046	2.040466411	1.699277082	1.820920856	1.976496098	1.938013707	1.97236406	1.960699102	1.363146371	1.358144262	1.521428273
16858	0.99698	170	12016	40.326	179.105148	-623	 Methyl 4-methylthio-2-phenyl-6-(1-pyrrolidinyl)benzoate	C19H21NO2S	604	604	69.30%		 w9n11	534966	" 4-(Trimethylsilyl)methyl-1-phenyl-1,2,3,4-tetrahydroquinoline"	C19H25NSi	539	792	11.20%		 w9n11	452021	" 1-Phenyl-4-(trimethylsilyl)methyl-1,2,3,4-tetrahydroquinoline"	C19H25NSi	539	792	11.20%		 w9n11	452022	met_288	10292	7693	500	4189	500	2946	1363	3915	2249	2288	500	1574	3717	4166	3583	4735	500	5053	13.32923574	12.90933059	8.965784285	12.03239017	8.965784285	11.52454172	10.41256985	11.93479659	11.13506795	11.15987134	8.965784285	10.62021983	11.85992297	12.02444712	11.80695233	12.20914871	8.965784285	12.30292446	met288	8.069264069	0.23307265	-0.494893177	-0.559359301	-0.293896391	-0.075376833	-0.553109401	-0.343526208	10.84090539	11.73478354	11.16081146	10.24862515	11.89710748	11.15928582	0	0	1	0	0	1	11.24012269	0.964482834	0.263452296	0	0	0	0	C19H21NO2S	4.441431037	black	1.4960263	1.432897333	1.495873885	1.571880849	1.627499317	1.629694271	1.670844462	1.61816118	1.446030358	1.744672819	1.670163165	1.486618649	1.754571152	1.706856629	1.662915657	1.746548046	1.676607215	1.675346357
31068	1	21	6373	21.393	82.041809	-342	 trans-1-methyl-2-indanol	C10H12O	683	683	84.90%	102330-13-2	 w9n11	63519	" 4-Amino-1,2,3,4-tetrahydroisoquinoline"	C9H12N2	600	600	8.31%		 w9n11	63224	" 7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one-1,2,3,4,4,5-d(6)"	C7D6Cl2O	559	737	1.89%	110097-56-8	 w9n11	120449	met_733	500	500	500	11680	9642	8580	49287	52576	53488	15157	58226	64398	16993	25443	33032	14598	18762	34227	8.965784285	8.965784285	8.965784285	13.51175265	13.23511671	13.06676193	15.58891955	15.68211676	15.70692764	13.88769661	15.82937589	15.97472826	14.05265295	14.63498117	15.0115767	13.83348311	14.195526	15.06284723	met733	17.88744589	0.006519716	0.18363232	-1.313702649	0.968488627	0.684697857	0.85652442	0.541017212	13.27121043	8.965784285	15.65932132	15.23060026	14.56640361	14.36395211	1	0	0	0	0	1	13.75721232	0.964672939	0.048467697	0	0	1	1	C10H12O	3.834983826	black	-0.016459742	0.155858893	0.203367942	1.103014353	0.917989669	1.167749163	1.101021373	1.051100186	0.989673908	1.145273107	1.235126842	1.468772982	0.713646594	0.654524725	0.556914135	1.173417563	1.227749038	1.266716268
26019	0.995061	32	14940	50.137001	81.069946	-141	 8-Cyclohexylcaffeine	C14H20N4O2	759	759	96.30%		 w9n11	397854	" 2-[?-(Trifluoromethyl)benzylidene]-1,3-dithiane"	C12H11F3S2	604	787	2.50%		 w9n11	396961	" (cis)-5-Hydroxy-2,3,6,7-tetrahydro-2,3,8,8-tetramethyl-4H,8H-benzo[1,2-b : 3,4-b']dipyran-4-one"	C16H20O4	557	557	0.52%		 w9n11	398623	met_527	14988	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.87152026	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met527	9.108225108	0.16758243	-1.01630962	-0.860998199	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.60102961	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.29283335	0.964806313	0.197886007	0	0	0	0	C14H20N4O2	1.616968394	black	-0.559128234	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.700662367	-0.643857654	-0.912222436	-0.566322288	-0.914764625	-0.357111687	-0.944790729	-0.766438085
20576	0.998884	105	13370	44.868999	68.061569	-520	 Pentacarbonyl (isopropoxy)p-bromobenzylidenechromium(0)	C15H11BrCrO6	425	609	61.80%		 w9n11	700055	" 2-[2-(2-Phenyl-1,3-dioxolan-2-yl)phenoxy]ethane-1-amine"	C17H19NO3	316	531	4.00%	89718-88-7	 w9n11	424347	 2-(1-methylethenyl)-5-cyclohexenone	C9H12O	311	807	3.22%	79801-33-5	 w9n11	44367	met_362	199583	500	500	4520	500	500	3437	21861	500	500	500	500	500	500	500	10960	500	500	17.60662932	8.965784285	8.965784285	12.14210706	8.965784285	8.965784285	11.74693414	14.41607178	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.41996018	8.965784285	8.965784285	met362	5.61038961	0.468216289	-0.721256225	-0.51631995	-0.136708964	-0.909665007	-0.920334869	-0.53744876	10.02455854	11.84606596	11.70959673	8.965784285	8.965784285	10.45050958	0	0	1	1	0	2	10.38754817	0.965055312	0.502521245	0	0	0	0	C15H11BrCrO6	1.516895195	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.654618032	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.799883772	-0.811229087	-0.944790729	-0.618004526
30011	0.999945	89	14390	48.291	127.14801	-817	 (cis)-11-Ethoxy-(deethyl)-eburnamonine	C18H20N2O2	510	854	65.20%		 w9n11	454739	" (5aRS,6SR,14aSR)-6-(2-thienyl)-2,3,4,5,5a,6,7,8,8a,9-decahydro-1H-cyclohepta[d]xanthene-8,9-dione"	C22H22O3S	442	522	9.88%		 w9n11	619355	" 7-[Ethoxyimino(4-propylphenyl)methyl]cyclopenta[d][1,2]oxazin-4-carboxylic acid methyl ester"	C21H22N2O4	422	613	4.50%		 w9n11	619175	met_659	500	14113	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	13.78473707	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met659	9.108225108	0.16758243	-1.01630962	-0.883953572	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.57210188	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.287047804	0.965407358	0.197886007	0	0	0	0	C18H20N2O2	2.632954588	black	-0.145578407	0.193570756	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7509	1	40	7477	25.096998	85.028831	-788	" 3-[(Phenylmethoxy)methyl]-1,4,4,5-tetramethylcyclopentene"	C17H22O	547	547	37.40%		 w9n11	302735	" 1-Chloro-2,2,4-trimethylpentan-3-ol"	C8H17ClO	486	580	6.50%		 w9n11	93784	 O-METHOXYBENZALDEHYDE-18O	C8H8O2	486	486	6.50%	56248-48-7	 w9n11	43509	met_102	77400	41304	44376	3622	10336	8412	7631	500	5937	15213	7324	5907	5947	6862	6987	9026	9333	6808	16.24004595	15.33399388	15.43749201	11.82257083	13.33539035	13.03823313	12.89765641	8.965784285	12.5355184	13.89301706	12.83841608	12.5282099	12.53794636	12.74441341	12.77045742	13.13987106	13.18812518	12.73301532	met102	10.0952381	0.120698209	0.033444442	0.523193993	-0.204637864	0.148725365	0.248537253	0.170501649	12.73206477	15.67051061	11.4663197	13.08654768	12.6842724	13.02033719	0	1	0	1	0	2	13.18559752	0.96560393	0.169258549	0	0	0	0	C17H22O	3.38800804	black	0.595188922	0.448151422	0.526241635	-0.23517559	0.202588446	0.13292047	0.191399934	-0.899620229	0.094306703	0.450136133	0.182527622	0.112948004	0.096974314	0.178642277	0.170559503	0.221763798	0.220525753	0.069215395
21106	0.995061	76	15262	51.216999	279.086761	143	" 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline"	C11H10Cl3NO	839	846	64.20%		 w9n11	400104	" 8-methoxy-9-hydroxy-4[(tert-butyloxy)carbonyl]-3a,4,5,6-terthydro-1H-benzo[de][1,6]naphthyridin-2(3H)-one"	C17H22N2O5	821	828	33.10%	105400-94-0	 w9n11	551391	" 2-Bromo-1-methyl-[1]benzopyrano[4,3-b]pyrrol-4(1H)-one"	C12H8BrNO2	679	679	1.07%		 w9n11	400175	met_387	13493	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.71992353	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met387	9.108225108	0.16758243	-1.01630962	-0.874987643	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.55049737	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.282726901	0.965856734	0.197886007	0	0	0	0	C11H10Cl3NO	5.449104134	black	0.057764744	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.082457025	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24062	1	119	12784	42.903	167.046005	-1374	" 5,5-Dichloro-6-oxo-5,6-dihydro-1,10-phthananthroline"	C12H6Cl2N2O	451	568	28.20%		 w9n11	362586	 exo-6-Methyl-3-(5-isobutoxy-2-phenyloxazol-3-yl)benzopyran-4-one	C23H25NO4	449	590	26.00%		 w9n11	643074	 ethyl 5-benzylimino-6-methylheptanoate	C17H25NO2	443	484	20.50%	120109-91-3	 w9n11	395973	met_464	500	9503	7517	500	500	790	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	13.21416731	12.87594129	8.965784285	8.965784285	9.625708843	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met464	4.432900433	0.618306107	-0.95530019	-0.5737027	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.185759137	11.68529763	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.509686954	0.965937068	0.643228235	0	0	0	0	C12H6Cl2N2O	3.893573992	black	-0.077697295	0.293037624	0.119293973	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.516331978	-0.593525964	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
45262	1	14	1081	3.638	200.005981	200	" 1,2,3-Trifluoro-4-trifluoromethylbenzene"	C7H2F6	907	913	45.60%		 mainlib	168554	" 1,2,3-Trifluoro-4-trifluoromethylbenzene"	C7H2F6	907	913	45.60%		 w9n11	180123	 1-Methoxy-4-phenyl-5-methylene-3-cyclopentenonone	C13H12O2	831	831	5.74%		 w9n11	182665	met_989	26982	10857	12847	3104	6029	4420	3436	3456	2949	18096	4042	14355	6587	2530	3274	5479	2948	2625	14.71970967	13.40633789	13.64914388	11.59991284	12.55770301	12.10983065	11.74651432	11.7548875	11.52601011	14.14338321	11.98085361	13.80926571	12.68540583	11.30492167	11.67683861	12.41969689	11.52552081	11.35810171	met989	9.385281385	0.153041276	-0.145663171	0.045822103	-0.147817246	-0.078603651	0.315962541	-0.175187146	12.08914884	13.92506382	11.67580398	13.31116751	11.88905537	11.76777313	0	1	0	1	1	3	12.51377276	0.966067474	0.197886007	0	0	0	0	C7H2F6	54.97690517	black	0.940287161	1.162425189	1.199588243	1.41187586	1.270651036	1.230764431	1.747778836	1.683044069	1.569506036	1.079755156	1.404118117	1.408147537	1.672636805	1.769855522	1.733223008	1.368988961	1.459112719	1.483656683
28449	1	34	13720	46.043999	132.026093	-671	" 4-ethyl-4-(1-monodeuteroethyl)-6-methyl-2-phenyl-3,4-dihydroquinazoline"	C19H21DN2	649	969	35.90%	130024-38-3	 w9n11	405394	" (+)-(3aR,7aR)-2-(1-Naphthyl)-trans-3a,4,5,6,7,7a-hexahydrobenzimidazole"	C17H18N2	645	947	30.30%		 w9n11	325322	 1-Methyl-4-[(4-nitrophenoxy)methyl]piperidine	C13H18N2O3	633	940	20.20%		 w9n11	323192	met_602	500	6747	958	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	12.72003045	9.903881846	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met602	9.593073593	0.142867886	-1.01630962	-0.892262305	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.52989886	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.2786072	0.966285574	0.191432371	0	0	0	0	C19H21DN2	2.867389798	black	0.679665792	0.817405174	0.71344351	0.053962085	-0.179444281	-0.996562187	-0.929047357	0.098575009	-0.064830477	0.264643151	0.049979422	-0.91438692	-0.057700332	-0.029744333	-0.914764625	0.216311802	-0.944790729	0.096798326
43694	1	74	2151	7.228	207.032791	133	" Cyclotrisiloxane, hexamethyl-"	C6H18O3Si3	926	927	43.20%	541-05-9	 replib	29125	" Cyclotrisiloxane, hexamethyl-"	C6H18O3Si3	926	927	43.20%	541-05-9	 w9n11	240838	" Cyclotrisiloxane, hexamethyl- (CAS)"	C6H18O3Si3	926	927	43.20%	541-05-9	 w9n11	240840	met_957	8.37E+06	5.68E+06	8.04E+06	2.66E+06	1.69E+06	5.35E+06	4.35E+06	4.93E+06	6.04E+06	4.07E+06	5.76E+06	4.21E+06	6.82E+06	3.05E+06	2.93E+06	3.97E+06	4.36E+06	3.74E+06	22.99679619	22.4374595	22.93876407	21.34299482	20.68859182	22.35110746	22.05258397	22.23315622	22.52611712	21.95659736	22.45763738	22.0053888	22.70134031	21.54037781	21.48246923	21.92070758	22.0558967	21.83460684	met957	13.43722944	0.0365949	2.465175417	2.472992043	2.821431174	2.772753977	2.816142354	2.633668186	21.46089803	22.79100659	22.2706191	22.13987452	21.90806245	21.93707037	0	0	0	0	0	0	22.20932661	0.966301159	0.077327235	0	0	1	1	C6H18O3Si3	28.64316422	black	0.487022866	0.581598047	0.614046153	0.593298869	0.637190175	0.969667416	0.890008344	0.834449365	0.870345213	0.88069119	0.524834444	0.708674758	1.375118648	1.240495595	1.238134593	0.645652007	0.517333858	0.49378351
1650	1	13	3393	11.395	83.08522	-1008	" Pentanoic acid, 4-methyl-, methyl ester"	C7H14O2	607	659	28.80%	2412-80-8	 replib	2794	" Pentanoic acid, 4-methyl-, methyl ester"	C7H14O2	607	659	28.80%	2412-80-8	 w9n11	36569	" 2-Pentanone, 4-hydroxy-4-methyl- (CAS)"	C6H12O2	591	591	16.60%	123-42-2	 w9n11	22323	met_34	11604	10324	500	10235	500	10574	11291	12435	20635	7104	8853	12234	12589	12503	12732	500	500	500	13.50233458	13.33371443	8.965784285	13.32122348	8.965784285	13.36823361	13.46288565	13.60211889	14.33280582	12.79441587	13.11195071	13.57860856	13.61987607	13.60998668	13.63617144	8.965784285	8.965784285	8.965784285	met34	13.67965368	0.03342666	-0.204723864	-0.505539532	0.446205414	0.415446434	0.270616159	-0.949746451	11.88508046	11.93394443	13.79927012	13.16165838	13.6220114	8.965784285	0	0	0	0	1	1	12.29653372	0.966539086	0.07320101	0	0	1	1	C7H14O2	7.291375165	black	-0.204178468	-0.421480857	-0.473705338	-0.652425281	-0.68457155	-0.583726582	-0.284846749	-0.899620229	-0.424291244	-0.341568916	-0.413093831	-0.453999145	-0.380952024	-0.461291855	-0.451806204	-0.501244089	-0.509488939	-0.569690047
18176	1	11	15900	53.358002	133.029404	-197	" 3-Allyl-2-(chloromethyl)-3-tosyl-1,5-hexadiene"	C17H21ClO2S	878	928	40.60%		 w9n11	526975	 3-(3'-t-Butylbicyclo[1.1.1]pent-1'-yl]furan	C13H18O	865	917	26.20%		 w9n11	156329	" (2S,3R)-2,3-epoxy-3-phenylpropan-1-ol"	C9H10O2	845	905	11.90%	104196-23-8	 w9n11	66313	met_313	500	500	500	500	500	500	500	500	500	500	500	1367	1096	2094	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.41679753	10.09803208	11.03204573	8.965784285	8.965784285	8.965784285	8.965784285	met313	16	0.013753968	-1.01630962	-1.313702649	-0.907767027	-0.606061845	-0.780853446	-0.949746451	8.965784285	8.965784285	8.965784285	9.449455366	10.03195403	8.965784285	0	0	0	0	0	0	9.27575245	0.966582963	0.048467697	0	0	1	1	C17H21ClO2S	2.49314815	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.397236827	-0.275180916	-0.085383692	-0.894633495	-0.483591322	-0.271215239	-0.408927989	-0.451605065	-0.376028438	-0.168957582	-0.937350513	-0.944790729	-0.967098111
22949	0.998124	73	15293	51.320999	279.086884	-1774	 3-Oxo-Rhazinilam	C19H20N2O2	445	452	19.50%		 w9n11	487232	 1-Methyl-8-methylene-2-(phenylsulfonyl)bicyclo[3.2.1]octan-3-one	C16H18O3S	429	930	11.20%		 w9n11	437528	 (1r)-n-[(1r)-1-(1-naphthyl)ethyl]cyclohex-3-ene-carboxamide	C19H21NO	429	712	11.20%	106618-26-2	 w9n11	407429	met_433	11631	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.50568752	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met433	9.108225108	0.16758243	-1.01630962	-0.894757478	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.47908536	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.2684445	0.967345091	0.197886007	0	0	0	0	C19H20N2O2	5.438064134	black	0.316713049	0.348264315	0.240922521	-0.017257031	-1.021077498	-0.996562187	0.33752872	0.3157147	0.163093964	0.163771794	0.304949355	0.228068936	0.21142702	0.363321922	0.362356464	-0.009225749	-0.107285641	-0.967098111
23611	1	53	12516	42.004002	202.07814	-331	" Naphthalene, 1-phenyl- (CAS)"	C16H12	783	958	70.00%	605-02-7	 w9n11	194261	" (Z)-6-Ethylidene-6H-dibenzo[b,d]thiopyran 5-oxide"	C15H12OS	745	745	16.80%	87221-22-5	 w9n11	295964	 4-Bromo-2-chloro-5-methylphenol	C7H6BrClO	719	721	5.02%		 w9n11	234676	met_455	96031	92590	96040	7291	8150	5197	5481	5293	4611	9884	4840	3357	4289	5344	4634	5882	4507	4672	16.55121258	16.49856877	16.55134778	12.83190099	12.99258434	12.34346334	12.42022342	12.36986994	12.17086395	13.2708793	12.24079133	11.71295682	12.0664256	12.38370429	12.17804233	12.52209107	12.13795173	12.18982456	met455	11.22077922	0.081787996	0.03097196	0.758637515	0.03292014	0.013603805	0.05575169	-0.033102676	12.72264956	16.53370971	12.3203191	12.40820915	12.20939074	12.28328912	0	1	1	1	1	4	13.15098356	0.967429508	0.136607377	0	0	0	0	C16H12	4.810925873	black	-0.102575409	-0.775812858	0.197034968	-0.801731226	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.876510479	-0.944790729	-0.967098111
15615	1	9	3489	11.717	121.064819	-941	 Methyl ( ?-hydroxybenzyl)carboxylate	C9H10O3	682	897	51.50%		 w9n11	98883	 (S)-(+)-2-Iodo-1-phenylethanol	C8H9IO	664	879	26.60%		 w9n11	315890	" 1,2-Bis[4'-(tetrahydro-2""H-pyran-2""-yloxy)phenyl]ethanone"	C24H28O5	639	704	8.09%		 w9n11	670280	met_258	886	991	2211	500	500	500	500	500	500	500	500	500	500	500	500	738	500	500	9.791162889	9.952741247	11.11048331	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.527477006	8.965784285	8.965784285	met258	7.324675325	0.291862048	-1.01630962	-0.951440633	-0.907767027	-0.909665007	-0.920334869	-0.897753755	8.965784285	10.28479582	8.965784285	8.965784285	8.965784285	9.153015192	0	0	0	0	0	0	9.267032772	0.967492455	0.322835163	0	0	0	0	C9H10O3	10.33240753	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.320119845	-0.404906592	-0.894633495	-0.44079442	-0.284854386	-0.182035077	-0.420441664	-0.623932698	-0.317361155	-0.937350513	-0.944790729	-0.967098111
29452	0.999593	59	14954	50.184002	277.077972	-176	 Methoxycarbonylmethyltriphenylphosphonium trifluoroacetate	C23H20F3O4P	755	950	83.60%		 w9n11	732625	 [(tert-Butoxycarbonyl)(4-methylphenylsulfinyl)methylene]triphenylphosphorane	C31H31O3PS	648	796	5.55%		 w9n11	776057	 [N-[[2-(Ethoxycarbonyl)-2-[(triphenylphosphranyl)imino]ethenyl]phenyl]imino]triphenylphosphorane	C47H40N2O2P2	638	785	3.92%		 w9n11	812714	met_636	11051	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.4318893	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met636	9.108225108	0.16758243	-1.01630962	-0.901567625	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.45448596	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.263524619	0.96785885	0.197886007	0	0	0	0	C23H20F3O4P	5.521241052	black	0.107033642	0.258964344	0.244383431	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.224718952	-0.902007961	-0.914764625	-0.298053445	-0.944790729	-0.967098111
25685	1	26	15680	52.619999	199.031677	-181	 2-(4-chloro-2-trimethylsilylphenyl)hydroxymethyl-1-cyclopentanone	C15H21ClO2Si	841	841	56.30%		 w9n11	453417	 2-(4-chloro-2-trimethylsilylphenyl)hydroxymethyl-1-cyclohexanone	C16H23ClO2Si	814	814	16.60%		 w9n11	491341	 Dimethyl 4-chlorophthalate	C10H9ClO4	813	813	15.90%	58138-38-8	 w9n11	259557	met_504	500	500	11022	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	13.42809841	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met504	9.108225108	0.16758243	-1.01630962	-0.901572932	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.45322233	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.263271893	0.967885256	0.197886007	0	0	0	0	C15H21ClO2Si	3.78243407	black	1.180672557	1.098478147	1.037113483	1.101343651	1.076426979	0.871524153	0.809064381	0.729615549	0.652111648	1.018381893	0.810955448	0.642669454	0.869105436	0.925895222	0.910180181	1.057518914	0.988716524	1.079609147
7361	1	53	11541	38.733002	180.057739	-1449	" 1,4-dihydro-1,7-dimethyl-6-oxo-4H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazine"	C6H8N6O	568	794	29.00%	116471-42-2	 w9n11	129243	" ETHANESULFONIC ACID, 2-[METHYL(1-METHYLETHYL)AMINO]-, METHYL ESTER"	C7H17NO3S	552	648	16.70%		 w9n11	167723	 N-(tert-Butyl)-4-(trans-1-buten-1-yl)-2-pyrrolidone	C12H21NO	549	796	14.80%		 w9n11	168951	met_101	35413	35514	35755	11441	9131	10669	11863	10171	10313	16248	12106	7447	12110	10704	11588	11684	11157	10613	15.11199145	15.11610024	15.12585738	13.48192554	13.15655715	13.38113734	13.53418127	13.31217391	13.33217645	13.98797452	13.56343464	12.86244364	13.56391124	13.3858624	13.50034397	13.51224664	13.44566153	13.3735449	met101	10.26839827	0.113794785	0.202592075	0.370882978	0.333609551	0.375894907	0.356867803	0.2873963	13.33987334	15.11798302	13.39284388	13.47128427	13.48337254	13.44381769	0	0	0	0	0	0	13.78186028	0.967929806	0.162094017	0	0	0	0	C6H8N6O	4.648690515	black	0.282896152	0.389856853	0.439895928	0.227244265	0.152507937	0.228024022	0.37278746	0.31303257	0.315008622	0.477166735	0.384102097	0.209334578	0.386826904	0.36209029	0.378767528	0.325169857	0.291602761	0.245416283
452	1	27	15774	52.935001	199.031616	-159	" 9,9-Dichlorofluorene"	C13H8Cl2	776	876	56.20%	25023-01-2	 w9n11	276859	" 2-CHLORO-1,3,2-DIOXARSEPAN"	C4H8AsClO2	756	855	25.60%	57217-40-0	 w9n11	174753	 9-Chlorofluorene-9-carbonyl chloride	C14H8Cl2O	739	835	14.00%	6/4/5101	 w9n11	357474	met_10	500	500	10938	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	13.41706135	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met10	9.108225108	0.16758243	-1.01630962	-0.902592292	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.44954331	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.262536089	0.967962143	0.197886007	0	0	0	0	C13H8Cl2	3.759924667	black	-1.418631617	-1.255579027	-0.033566231	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46456	1	179	12201	40.947002	149.024368	-370	 n-Hexadecanoic acid	C16H32O2	722	772	60.80%	57-10-3	 replib	9622	 Hexadecanoic acid (CAS)	C16H32O2	712	760	60.80%	57-10-3	 w9n11	342238	 n-Hexadecanoic acid	C16H32O2	708	760	60.80%	57-10-3	 replib	7566	met_1010	4.09E+06	4.34E+06	4.43E+06	128482	277121	105178	154660	75356	91640	153520	106951	139404	54593	91379	140215	112242	198857	86233	21.96366941	22.04926361	22.07887527	16.97120673	18.08015652	16.68247344	17.23874059	16.20143477	16.48368984	17.22806709	16.70659045	17.08891243	15.73642836	16.47957503	17.09728117	16.7762531	17.60137182	16.39595245	met1010	9.852813853	0.130988764	1.291524326	2.263618071	1.245229569	1.217431347	1.361880587	1.24897679	17.24461223	22.03060276	16.6412884	17.00785666	16.43776152	16.92452579	0	1	1	1	1	4	17.80840703	0.968341088	0.17919689	0	0	0	0	C16H32O2	3.639445154	black	2.179727811	2.244733228	2.366393173	1.199617983	1.531314348	1.143640648	1.428458478	1.119143058	1.18808717	1.399491846	1.257983151	1.428166764	1.000600065	1.246861243	1.404832734	1.231561313	1.438529979	1.076839079
30469	0.854038	66	13427	45.060001	199.031708	-1919	" 3-Acetyl-3-bromo-1,2,3,4-tetrahydro-6,8-dihydroxybenz[a]anthracene-7,12-dione"	C20H13BrO5	379	577	18.70%		 w9n11	692155	 2-Ethoxycarbonyl-6-ethylthio-5-formylbenzo[b]selenophene	C14H14O3SSe	375	630	15.80%		 w9n11	568570	 3-Methyl-4-methoxy-5-[[(E)-3-[(tributyldiphenylsilyl)oxy]methyl]-2-methylpropylidene]dihydrofuran-2-one	C27H35O4Si	361	618	9.89%		 w9n11	735356	met_692	500	500	10270	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	13.32614856	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met692	9.108225108	0.16758243	-1.01630962	-0.910988801	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.41923904	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.256475236	0.968595935	0.197886007	0	0	0	0	C20H13BrO5	4.417037363	black	-1.418631617	1.064337604	-1.266897303	-0.396804614	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26035	0.999967	56	14659	49.193996	123.114777	-1618	 Spathulenol (CAS)	C15H24O	461	738	33.40%	6750-60-3	 w9n11	238065	 ((2-Bromo)-3-pyridyl)-1-piperazine	C9H12BrN3	447	738	20.90%		 w9n11	297499	" 4?-Methyl-4?,4a?-tetramethylene-4,4a,5,8-tetrahydro-1(8a?H)-naphthalenone"	C15H20O	433	684	13.10%		 w9n11	226755	met_531	10046	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.29433356	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met531	9.108225108	0.16758243	-1.01630962	-0.914261357	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.40863404	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.254354236	0.968817927	0.197886007	0	0	0	0	C15H24O	2.502638269	black	-0.732563292	-1.255579027	-0.82588506	-1.031289174	-0.666368149	-0.780961525	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
15246	1	47	9655	32.405003	149.119278	-324	" 2-Isobutyl-3,5-Diisopropylpyridine"	C15H25N	780	843	62.40%	7033-68-3	 w9n11	234385	" 4-Hydroxy-6-methoxy-7-methyl-5,8-quinolinedione"	C11H9NO4	722	853	11.50%		 w9n11	233310	" 2-(2-Methylpropyl)-3,5-di(1-methylethyl)pyridine"	C15H25N	717	720	62.40%	7033-68-3	 mainlib	138644	met_251	500	3189	9122	500	705	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.63888838	13.15513445	8.965784285	9.461479447	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met251	9.974025974	0.125750112	-0.970038073	-0.688398718	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.131016006	11.25326904	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.423281236	0.96898477	0.173206	0	0	0	0	C15H25N	4.601736281	black	-0.664092594	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21572	1	23	9655	32.405003	149.119278	-168	" 2-(2-Methylpropyl)-3,5-di(1-methylethyl)pyridine"	C15H25N	796	796	45.70%	7033-68-3	 mainlib	138644	" 2-(2-Methylpropyl)-3,5-di(1-methylethyl)pyridine"	C15H25N	796	796	45.70%	7033-68-3	 w9n11	234383	" 2-(2-METHYLPROPYL)-3,5-DIMETHYLETHYLPYRIDINE"	C15H25N	796	796	45.70%		 w9n11	234389	met_402	500	3189	9122	500	705	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.63888838	13.15513445	8.965784285	9.461479447	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met402	9.974025974	0.125750112	-0.970038073	-0.688398718	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.131016006	11.25326904	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.423281236	0.96898477	0.173206	0	0	0	0	C15H25N	4.601736281	black	1.424313159	1.067982149	1.119749673	-1.031289174	0.152375176	-0.217835599	0.134767418	-0.393299235	0.203949596	0.12757954	-0.89416719	-0.91438692	-0.912222436	-0.902007961	0.090798714	0.279031599	-0.10573371	-0.967098111
28358	0.999329	57	14609	49.026001	123.114105	134	" 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one"	C19H30O6	761	761	97.00%		 w9n11	595120	" 17,18-DidehydroPGE3(?) methyl ester"	C21H30O5	517	616	0.97%		 w9n11	611840	" 1?,14?,15,18-Tetrahydroxymanoyl Oxide"	C20H34O4	514	584	0.85%		 w9n11	561049	met_596	9839	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.26429598	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met596	9.108225108	0.16758243	-1.01630962	-0.917033244	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.39862152	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.252351731	0.96902761	0.197886007	0	0	0	0	C19H30O6	2.51120023	black	0.128799457	-0.017961314	-0.021578214	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.029733426	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.108458426
25894	1	45	15004	50.352001	199.043701	-1048	" 4-Benzoyl-3,5-dimethylpyrazole"	C12H12N2O	672	964	31.60%		 w9n11	182108	" 2-Methyl-3,4,7,8-tetrahydro-6H-cyclopenta[g]quinazolin-4-one"	C12H12N2O	652	868	14.40%		 w9n11	182104	" 3-Benzoyl-4,5-dihydro-2-methyl-5-methylenefuran"	C13H12O2	648	844	12.10%		 w9n11	182626	met_515	8212	500	500	500	500	500	500	500	500	587	500	500	500	500	500	500	500	500	13.00351791	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.197216693	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met515	10.04329004	0.12284078	-1.01630962	-0.941098011	-0.907767027	-0.909665007	-0.898375011	-0.949746451	8.965784285	10.31169549	8.965784285	9.042928421	8.965784285	8.965784285	0	0	0	0	0	0	9.250395354	0.969232551	0.170498599	0	0	0	0	C12H12N2O	3.953044508	black	-1.05266651	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.923897692	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
934	1	39	10325	34.653	102.046227	-937	 methyl 2-cyano-2-methoxy-2-(o-methoxycarbonylbenzamido)-ethanoate	C14H14N2O6	473	473	48.60%	130892-62-5	 w9n11	480190	 3-Benzylhex-1-ene	C13H18	421	640	9.69%		 w9n11	118737	" S-Phenyl (+)-(2R,1'S)-1-(1-Phenylethyl)aziridine-2-carbothioate"	C17H17NOS	404	991	5.29%	114950-87-7	 w9n11	418386	met_20	6103	4246	2656	2362	500	1370	2394	500	500	2604	500	1089	2648	995	2655	3138	500	500	12.57530288	12.05188866	11.37503943	11.20579325	8.965784285	10.41996018	11.22520744	8.965784285	8.965784285	11.34651373	8.965784285	10.08878824	11.37068741	9.958552715	11.37449615	11.61562964	8.965784285	8.965784285	met20	5.541125541	0.476500127	-0.673794573	-0.482884853	-0.693147929	-0.359511964	-0.586484397	-0.70446536	10.19717924	12.00074365	9.718925335	10.13369542	10.90124542	9.849066069	0	1	1	0	1	3	10.52073518	0.969245881	0.510401321	0	0	0	0	C14H14N2O6	2.944802095	black	-1.418631617	-1.255579027	-0.377556293	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.387118015
25976	1	52	14595	48.979	51.022831	-200	" 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole"	C19H25N3	607	886	97.60%		 w9n11	452031	" 2-Chloro-3,3,3-trifluoro-1-(1-naphthyl)propene"	C13H8ClF3	406	593	0.97%		 w9n11	340259	" 2-Chloro-3,3,3-trifluoro-1-(1-naphthyl)propene"	C13H8ClF3	398	587	0.72%		 w9n11	340258	met_522	2983	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	1603	11.54254826	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.64655871	met522	6.718614719	0.347655146	-1.01630962	-1.075917223	-0.907767027	-0.909665007	-0.920334869	-0.795627133	8.965784285	9.824705611	8.965784285	8.965784285	8.965784285	9.526042426	0	0	0	0	0	0	9.249620178	0.969313779	0.379514782	0	0	0	0	C19H25N3	1.04172872	black	-1.011994045	-0.99741857	-1.230254938	-0.973006798	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
14726	0.978	113	15039	50.468998	115.099274	-1618	" trans-Hexahydro-3a,7a-dimethyl-2-(phenylmethylene)-1H-indene-1,4(2H)-dione"	C18H20O2	467	672	18.70%	71277-45-7	 w9n11	376841	" 4-phenyl-5-methyl-1-(p-nitrobenzoyl)amino-1,2,3-triazole"	C16H13N5O3	460	771	14.30%	113631-66-6	 w9n11	524625	" 2,2',4'-Trihydroxy-4-methoxychalcone"	C16H14O5	453	708	11.00%		 w9n11	426574	met_246	500	500	9513	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	13.21568466	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met246	9.108225108	0.16758243	-1.01630962	-0.921191008	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.38241774	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.249110977	0.969367143	0.197886007	0	0	0	0	C18H20O2	2.280593603	black	0.843076731	0.718736551	0.704201649	-0.238855382	-1.021077498	-0.996562187	-0.929047357	0.584908068	0.318903798	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.136110813	-0.967098111
47576	1	34	7232	24.275	341.0177	-752	 7-[(4'-Formphenyl)ethynyl]-10-methyl-10H-phenothiazine	C22H15NOS	721	721	21.50%		 w9n11	568049	" 4,5,6,8-PTetramethoxy-2,3-dihydroindeno[1,2,3-ij]isoquinolin-9-ol"	C19H19NO5	719	725	19.90%		 w9n11	567457	" [4'-(3""-Ethyl-1"",5""-dimethyl-2""-pyrrolyl)-2',3'-dichlorophenoxy]-acetic acid"	C16H17Cl2NO3	713	713	15.60%		 w9n11	566995	met_1056	15671	9999	15599	10363	14275	27815	20871	23702	27252	13446	34393	26951	35117	20391	16749	26818	32499	27039	13.93580962	13.2875681	13.92916593	13.33915409	13.80120313	14.76357549	14.34921211	14.53272118	14.73407449	13.71488943	15.06982734	14.71805118	15.09988198	14.31564491	14.03178734	14.71091403	14.98810771	14.72275418	met1056	14.94372294	0.020698969	0.377310603	-0.011246225	0.653998037	0.659710385	0.648935251	0.663965432	13.96797757	13.71751455	14.53866926	14.50092265	14.48243808	14.80725864	1	0	0	0	0	1	14.40936064	0.96936831	0.054197301	0	0	1	1	C22H15NOS	14.04810299	black	-0.042720278	-0.099342793	0.108324395	0.187457503	0.33303481	0.611439497	0.605043001	0.653568092	0.703383018	0.399430303	0.802919402	0.744456049	0.82076485	0.627998812	0.530367493	0.658031294	0.717299784	0.616565219
5174	1	16	1981	6.658	57.033726	-219	 [1-13C]-Butanol	C4H10O	859	999	33.50%		 w9n11	2623	 N-tert-Butyl-N-difluoroamine	C4H9F2N	820	979	7.90%		 w9n11	15523	 Allyl propionate	C6H10O2	817	951	6.98%		 w9n11	20104	met_66	5055	4622	35328	81252	88693	48090	115630	120937	110205	211363	475478	811920	29246	25752	33370	604853	787883	795202	12.30349538	12.17430154	15.10852446	16.3101157	16.43653263	15.55344931	16.81915623	16.88389617	16.74983015	17.68936332	18.85901906	19.63097806	14.8359517	14.65239686	15.02626407	19.20622504	19.58762188	19.60096186	met66	19.32467532	0.003649038	0.972310331	-0.15223414	1.293420041	0.761519759	1.849489886	1.950517365	16.10003255	13.19544046	16.81762752	18.72645348	14.83820421	19.46493626	1	0	0	1	0	2	16.60853239	0.969383217	0.048467697	0	0	1	1	C4H10O	8.566194953	black	-1.418631617	1.754923129	1.823807585	0.821364447	0.637816252	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.043087711	0.102165118	0.022828251
25977	1	18	14819	49.731003	123.114609	-1428	" 3-Cyano-4-hydroxypyridazo[1,6-a]quinolinium inner salt"	C13H7N3O	405	837	42.30%		 w9n11	239985	" 1-(13C)-3,7,11-Trimethyl-2,6,10-dodecatrienal"	C15H24O	389	553	24.40%		 w9n11	238688	" 1,10,13-trimethyl-17-acetoxy-3-oxo-1,2,3,4,5-tetradehydroestrane"	C22H32O3	356	590	6.37%		 w9n11	575279	met_523	9304	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.18363538	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met523	9.108225108	0.16758243	-1.01630962	-0.924476655	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.37173465	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.246974358	0.969591127	0.197886007	0	0	0	0	C13H7N3O	2.475610818	black	0.210971698	-1.255579027	-0.203504801	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.018380955	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
34666	1	11	593	2.001	80.996735	101	" 1,3,5-Triazine"	C3H3N3	951	999	14.30%	290-87-9	 w9n11	3404	" 1,3,5-Triazine"	C3H3N3	951	999	14.30%	290-87-9	 mainlib	49976	" 1,3,5-Triazine (CAS)"	C3H3N3	936	984	14.30%	290-87-9	 w9n11	3406	met_822	500486	464189	393171	279724	222107	204690	303864	298494	255994	309659	274724	468333	339483	308687	301420	395847	313113	331518	18.93297019	18.82435281	18.58479739	18.09364452	17.76089534	17.6430811	18.21306624	18.18734241	17.96575047	18.24032085	18.06762342	18.83717517	18.37297981	18.2357852	18.20141562	18.59458339	18.25632388	18.33872768	met822	17.59307359	0.007333808	1.454794566	1.373643596	1.659330935	1.738129899	1.752119585	1.655685885	17.83254032	18.7807068	18.12205304	18.38170648	18.27006021	18.39654498	0	0	0	0	0	0	18.3902143	0.969675504	0.048467697	0	0	1	1	C3H3N3	40.47812844	black	-1.418631617	-0.430933754	-1.266897303	0.236587641	0.320998702	0.330639259	-0.929047357	-0.899620229	0.098525495	0.225471696	0.243575501	0.225013509	-0.912222436	-0.902007961	-0.914764625	0.146870291	0.205173782	0.332498203
12964	1	41	8576	28.785	85.028389	-804	 (R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone	C5H8O3	743	984	14.10%		 w9n11	21926	 (S)-(+)-?-Hydroxymethyl-?-butyrolactone	C5H8O3	734	981	10.20%		 w9n11	21921	 (S)-4-Hexanolide	C6H10O2	728	939	8.03%		 w9n11	20043	met_209	135231	73010	78607	14400	19087	13445	10630	8960	8838	19893	15438	11496	17306	21116	17730	14999	18367	14336	17.04506638	16.15580646	16.26237017	13.81378119	14.22030274	13.71478213	13.37585398	13.12928302	13.10950422	14.27997324	13.91419824	13.48884435	14.07898469	14.36604895	14.11390492	13.8725787	14.16482838	13.80735492	met209	16.3982684	0.011768663	0.363561029	0.746954133	0.280998647	0.576183409	0.477295774	0.426689112	13.91628869	16.48774767	13.2048804	13.89433861	14.18631285	13.948254	0	1	1	0	0	2	14.34430671	0.970161122	0.048467697	0	0	1	1	C5H8O3	2.953913114	black	-1.121542949	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42168	1	50	1590	5.346	153.020233	-190	 N3-Allyl-2-thiouracil	C7H8N2OS	866	866	60.10%		 w9n11	102590	" 2-Ethyl-3-(n-butyl)penta-3,4-dienoic acid"	C11H18O2	829	829	14.60%		 w9n11	137014	 (E)-2-[(Trimethylsilyl)methylene]cyclopentanone	C9H16OSi	821	821	10.90%		 w9n11	103750	met_933	917843	716534	884315	401005	371763	446071	573970	545103	536697	362131	631697	614420	597769	516942	470056	546733	669611	686615	19.80788787	19.45067564	19.75420083	18.6132607	18.50402367	18.76691383	19.13061581	19.05616933	19.0337483	18.46615216	19.2688732	19.22886565	19.18922856	18.9796429	18.84247312	19.06047693	19.3529637	19.38914185	met933	13.21212121	0.039788423	1.676328452	1.618239944	1.925913272	1.946866119	1.92252645	1.896015735	18.62806607	19.67092145	19.07351115	18.98796367	19.00378152	19.26752749	0	0	0	0	0	0	19.20074106	0.970174329	0.081686838	0	0	1	1	C7H8N2OS	28.62331332	black	0.554258876	0.412082109	0.434946312	0.302263455	0.299101393	0.16437656	0.324758741	0.37255685	0.275529434	0.652220254	0.210500468	0.464948964	0.267885394	0.308315184	0.319344854	0.410458833	0.397626486	0.30502507
25265	1	61	13934	46.762001	58.070107	-168	" 2-(4-Methylphenylamino)-5,8-dimethoxythiochroman-4-one 1,1-Dioxide"	C18H17NO5S	872	872	68.10%		 w9n11	605374	" [3-(t-Butyldimethylsilyloxy)propyl]-2,5-dimethoxy-3,4,6-trimethylbenzene"	C20H36O3Si	835	835	16.60%		 w9n11	591431	" 3-Octyl-2,4,5-trimethoxyaniline"	C17H29NO3	810	810	5.05%		 w9n11	451503	met_489	8729	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.09160067	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met489	9.108225108	0.16758243	-1.01630962	-0.932969677	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.34105641	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.24083871	0.970234907	0.197886007	0	0	0	0	C18H17NO5S	1.241822543	black	-1.418631617	-1.255579027	-1.266897303	0.190703225	0.247105128	0.497321328	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19860	1	58	10551	35.410999	68.057915	-1323	" 4?-TRIFLUOROMETHYLSULFONYLOXYTETRACYCLO[4.3.0(2,9).0(3,5)]UNDECANE"	C12H15F3O3S	492	730	41.90%	63750-21-0	 w9n11	452634	 2-Isopropyl-5-methylbicyclo[4.4.0]dec-4-en-10-one	C14H22O	476	767	24.10%		 w9n11	199455	 2-(1-Cyclopentenyl)-3-heptyn-2-ol	C12H18O	459	651	13.20%		 w9n11	127181	met_340	2236	1485	1154	635	500	500	500	778	500	500	500	500	500	504	500	500	500	615	11.12670447	10.53624722	10.17242751	9.310612782	8.965784285	8.965784285	8.965784285	9.603626345	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.977279923	8.965784285	8.965784285	8.965784285	9.2644426	met340	8.502164502	0.203571711	-0.984277982	-0.862796374	-0.848447222	-0.908569128	-0.920334869	-0.922360851	9.080727117	10.61179307	9.178398305	8.965784285	8.969616164	9.065337057	0	0	1	1	1	3	9.358185775	0.970351234	0.232286036	0	0	0	0	C12H15F3O3S	1.921942812	black	-1.418631617	-1.255579027	-1.266897303	0.077995255	-0.064073267	0.270470343	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
27420	0.999999	61	15173	50.918999	199.164246	-253	" Methyl cis-3-[(Z)-2-Chloro-2-((4-fluorophenyl)ethenyl]-2,2-dimethylcyclopropanecarboxylate"	C15H16ClFO2	720	834	86.50%	133575-10-7	 w9n11	414746	" N-[2'-(5""-Bromo-3""-indolyl)ethyl]acetaldimine N-oxide"	C12H13BrN2O	648	888	12.10%	131653-86-6	 w9n11	408090	 3-(5-Bromoindol-3-yl)-N-methylsuccinimide	C13H11BrN2O2	546	716	0.86%		 w9n11	479941	met_567	3938	1085	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.9432474	10.08347933	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met567	9.974025974	0.125750112	-1.01630962	-0.939265597	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.330837	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.238794828	0.97044955	0.173206	0	0	0	0	C15H16ClFO2	3.911393584	black	0.628973285	0.490091294	0.438473569	-0.769865298	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42526	0.870937	129	11690	39.233002	141.000671	-762	" Benzenesulfonamide, N-butyl- (CAS)"	C10H15NO2S	706	876	47.40%	3622-84-2	 w9n11	217362	" Benzenesulfonamide, N-butyl- (CAS)"	C10H15NO2S	703	897	47.40%	3622-84-2	 w9n11	217363	" Benzenesulfonamide, N-butyl- (CAS)"	C10H15NO2S	688	853	47.40%	3622-84-2	 w9n11	217364	met_941	244399	230331	242726	36852	47240	29298	27771	32885	25740	109953	38410	19719	33804	28526	32153	48080	32372	32287	17.89887886	17.81334907	17.88896913	15.1694553	15.52772134	14.83851456	14.76129151	15.00514205	14.65172443	16.74652744	15.22919434	14.26729877	15.04490635	14.79998984	14.97266573	15.55314928	14.98245888	14.97866578	met941	11.2034632	0.082288057	0.715422996	1.123791552	0.729471719	0.79017105	0.908037375	0.764872604	15.17856374	17.86706568	14.80605266	15.41434019	14.93918731	15.17142464	0	1	0	1	1	3	15.6396141	0.970520349	0.136810205	0	0	0	0	C10H15NO2S	3.593930207	black	-0.613031311	-0.481705994	-0.455444628	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.787031611	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
11734	1	14	12044	40.419998	77.038574	-342	 (S)-1-Phenylethyl 1-13C-acetate	C10H12O2	690	776	88.80%		 w9n11	94943	 (S)-3-(methylamino)-1-phenyl-1-propanol	C10H15NO	592	717	6.84%		 w9n11	97236	 1-PHENYLETHYL ACETATE	C10H12O2	559	591	1.79%		 w9n11	94205	met_195	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8385	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.03359507	8.965784285	met195	13.09090909	0.041614805	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.575523789	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.32172121	0	0	0	0	0	0	9.23697167	0.970641094	0.084794076	0	0	1	1	C10H12O2	1.90595195	black	2.471896249	2.504181807	2.625000024	2.394587982	2.833641744	2.740474272	2.532847443	2.984086682	2.950174264	3.004141992	2.932257113	3.093374959	3.004865365	3.115134323	3.060811952	2.894724573	2.870954901	2.825652219
16515	1	106	11878	39.862999	126.046761	-140	" naphthalene-1,2-dicarboxylic acid"	C12H8O4	719	947	93.50%	2088-87-1	 w9n11	225209	 Naphthalic anhydride	C12H6O3	525	552	1.32%	81-84-5	 replib	24250	 Naphthalic anhydride	C12H6O3	525	552	1.32%	81-84-5	 w9n11	176884	met_277	30978	19377	16092	9407	9494	9619	13757	11319	10214	12124	11200	9398	12047	11351	11837	9968	9395	9863	14.91895638	14.24205761	13.97405602	13.19951899	13.21280033	13.2316712	13.74787827	13.46645889	13.31826034	13.56557814	13.45121111	13.19813805	13.5563863	13.47053178	13.53101587	13.28308835	13.19767745	13.26781082	met277	17.8008658	0.006749596	0.167791016	0.168745496	0.366971838	0.386174295	0.338656893	0.233675526	13.21466351	14.37835667	13.51086583	13.40497577	13.51931132	13.24952554	0	0	0	0	0	0	13.61260703	0.970766546	0.048467697	0	0	1	1	C12H8O4	3.16199895	black	0.133630517	-1.255579027	0.09007889	0.042220385	0.099083839	0.064339751	0.175751566	0.192925878	0.194840944	0.222334055	0.223515939	0.154600688	0.239668295	0.257836811	0.268438754	0.218107529	0.219115404	0.192320757
24651	1	21	15932	53.464996	122.041786	-817	" 1,2-Bis(2-iodoethoxy)ethane"	C6H12I2O2	503	977	67.80%	36839-55-1	 w9n11	625324	 1-(1-Naphthyl)propionic acid	C13H12O2	442	860	11.80%		 w9n11	182677	" N,N-dimethyl-1-(4-methylazulenyl)methylamine"	C14H17N	436	847	9.28%		 w9n11	179857	met_482	3683	500	1100	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.84666568	8.965784285	10.10328781	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met482	9.800865801	0.133292375	-1.01630962	-0.942795699	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.30524592	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.233676613	0.970987469	0.181063828	0	0	0	0	C6H12I2O2	2.282648371	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.216949689	0.122091043	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30325	1	99	15025	50.422001	131.078903	-143	" 2,5,6,8-Tetramethoxy-7-methyl-4-phenylquinoline"	C20H21NO4	793	793	43.50%		 w9n11	563078	" 1,7-Dimethyl-4-phenyl-5,6,8-trimethoxy-2(1H)-quinolinone"	C20H21NO4	771	771	17.20%		 w9n11	563079	" 1,3,9,10-tetramethoxypyrrolo[3,2,1-de]phenanthridin-7-one"	C19H17NO5	761	761	12.10%		 w9n11	562760	met_681	500	500	2033	500	500	500	500	500	500	500	500	500	500	500	899	500	500	1108	8.965784285	8.965784285	10.9893945	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.812177306	8.965784285	8.965784285	10.11374217	met681	7.393939394	0.285946296	-1.01630962	-1.12680637	-0.907767027	-0.829184089	-0.920334869	-0.84448397	8.965784285	9.640321023	8.965784285	8.965784285	9.247915292	9.348436912	0	0	0	0	0	0	9.233648359	0.97099044	0.31726283	0	0	0	0	C20H21NO4	2.599637071	black	-0.674864642	-0.647889059	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.455957406	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47184	1	29	6763	22.702	281.051025	-359	" 2-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one"	C16H11NO2S	837	904	21.90%	70453-75-7	 w9n11	412332	" Cyclotetrasiloxane, octamethyl- (CAS)"	C8H24O4Si4	826	889	15.00%	556-67-2	 w9n11	452324	" 9-(Methylthio)-8H-acenaphtho[1,2-c]pyrrole-7-carboxylic Acid"	C16H11NO2S	821	888	12.10%		 w9n11	412343	met_1039	41425	27598	31607	14514	12435	19738	15891	15530	17338	51658	15113	18860	16718	12117	9740	22808	22403	18426	15.33821408	14.7522761	14.94795649	13.82515755	13.60211889	14.26868819	13.95592229	13.92277021	14.08164987	15.65670417	13.88350245	14.20304206	14.02911465	13.56474493	13.24970606	14.47725232	14.45140432	14.1694553	met1039	12.20779221	0.057490549	0.35812044	0.342882954	0.49966605	0.412924689	0.673738105	0.542227116	13.89865488	15.01281555	13.98678079	14.58108289	13.61452188	14.36603731	0	0	0	1	0	1	14.31224769	0.971102177	0.106894948	0	0	0	0	C16H11NO2S	12.38001167	black	0.345524059	0.292520505	0.390604297	0.322894279	0.277283194	0.474183847	0.492969034	0.483390355	0.522638762	0.952187501	0.473089477	0.595937337	0.518254804	0.413248909	0.307270355	0.593145095	0.569175954	0.464360299
18712	1	147	11261	37.792999	55.054405	-1421	" 2H-Pyran, 2,2'-[1,10-decanediylbis(oxy)]bis[tetrahydro-"	C20H38O4	599	702	13.40%	56599-49-6	 mainlib	54853	" 2H-Pyran, 2,2'-[1,10-decanediylbis(oxy)]bis[tetrahydro-"	C20H38O4	599	702	13.40%	56599-49-6	 w9n11	570175	 Vinyl lauryl ether	C14H28O	589	713	9.44%	765-14-0	 mainlib	7672	met_319	215824	203130	192552	28862	27977	21483	22717	16355	20574	32377	25291	11942	15708	23569	33097	27620	27591	23045	17.71949578	17.6320438	17.55488858	14.81688365	14.77195365	14.39090785	14.47148471	13.99744414	14.32853469	14.98268169	14.62633646	13.54375685	13.93921188	14.52460293	15.01441283	14.7534257	14.75191013	14.49216615	met319	9.316017316	0.156569929	0.570742771	1.060214397	0.578381811	0.663762165	0.615249832	0.625027377	14.65991505	17.63547605	14.26582118	14.38425834	14.49274255	14.66583399	0	1	1	1	0	3	15.08882642	0.971574239	0.197886007	0	0	0	0	C20H38O4	1.456735545	black	-0.197326385	-0.247649382	-0.216921433	-0.362015986	-0.254778376	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.252946204	-0.89416719	-0.309865382	-0.912222436	-0.253258352	-0.914764625	-0.277934758	-0.837274866	-0.477474813
33401	1	40	9003	30.216999	57.070057	-122	 PENTADECANE	C15H32	903	908	15.40%	629-62-9	 w9n11	216740	 Nonadecane	C19H40	900	903	13.60%	629-92-5	 replib	6141	 Nonadecane	C19H40	900	903	13.60%	629-92-5	 w9n11	377286	met_803	92443	92194	54097	76094	84621	72647	78195	85875	91125	67547	84955	81025	91724	96464	100213	3.54E+06	80594	89806	16.49627646	16.49238524	15.72326097	16.21549508	16.36872811	16.1486156	16.25478874	16.38995057	16.47555929	16.04360408	16.37441124	16.3060795	16.48501165	16.55770301	16.61271015	21.75531793	16.29838482	16.45452422	met803	15.96536797	0.013941064	1.012214133	0.676536221	1.168546811	1.249298767	1.143454593	1.595361521	16.2442796	16.23730756	16.37343287	16.24136494	16.55180827	18.16940899	1	0	1	0	0	2	16.71466452	0.97185795	0.048467697	0	0	1	1	C15H32	1.888673888	black	0.940554569	1.026923321	0.817400086	1.361296877	1.351296841	1.360074784	1.607100399	1.617452426	1.723258289	1.413140796	1.597055139	1.674210227	1.729959286	1.717812815	1.695060446	1.080574194	1.1621551	1.262181071
6739	1	28	9414	31.596001	121.061234	-471	" (3R,5R)-3-[[(tert-butyldimethylsilyl)oxy]methyl]-1,4,4,5-tetramethylcyclopentene"	C16H32OSi	704	705	80.30%	127255-43-0	 w9n11	376280	" 3-[(Phenylmethoxy)methyl]-1,4,4,5-tetramethylcyclopentene"	C17H22O	642	643	13.70%		 w9n11	302735	" 3,6-dimethyl-pyrro[1,2-e]imidazole"	C8H12N2	603	604	3.23%	123845-12-5	 w9n11	43874	met_82	4237	3033	2711	2022	1233	500	500	1763	500	500	1560	1522	2108	500	500	2325	2294	1213	12.04882741	11.56652978	11.4046094	10.98156728	10.26795708	8.965784285	8.965784285	10.78381676	8.965784285	8.965784285	10.60733031	10.57175264	11.04165915	8.965784285	8.965784285	11.183015	11.16364968	10.24436384	met82	5.696969697	0.457976904	-0.707506873	-0.572021114	-0.7386886	-0.714174982	-0.613826913	-0.425075134	10.07176955	11.6733222	9.57179511	10.04828908	9.657742574	10.86367617	0	1	1	1	0	3	10.36296503	0.971900371	0.492018794	0	0	0	0	C16H32OSi	3.831536592	black	1.36250108	1.276274074	1.305114818	1.300040449	1.269364981	1.382075262	1.642335648	1.622086178	1.605167377	1.645684557	1.64413559	1.785168132	1.675390847	1.656202652	1.700733931	1.614701514	1.60711583	1.584826987
45593	1	9	4637	15.569	207.032303	-283	 2-Naphthalene-sulfonic acid	C10H8O3S	855	946	23.70%		 w9n11	202538	" (3R)-3-Phenyl-2,3-dihydro-1H-isoindol-1-one"	C14H11NO	846	917	17.20%		 w9n11	207250	" (3S)-3-Phenyl-2,3-dihydro-1H-isoindol-1-one"	C14H11NO	833	903	11.10%		 w9n11	207251	met_996	20686	15244	19917	10320	9761	18165	13600	13184	14975	46910	14512	15177	14772	9861	8549	21327	18862	13848	14.33636708	13.89595389	14.28171274	13.33315535	13.25281324	14.14887375	13.73131903	13.68650053	13.87026838	15.51760788	13.82495874	13.88959902	13.85057755	13.26751824	13.06153996	14.38039342	14.20319504	13.75739001	met996	13.02164502	0.042693507	0.268734322	0.112533134	0.43683807	0.34988467	0.624983836	0.472642657	13.57828078	14.17134457	13.76269598	14.41072188	13.39321192	14.11365949	0	0	0	1	0	1	13.97032677	0.971937236	0.085703262	0	0	1	1	C10H8O3S	13.29772644	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42101	1	31	7144	23.980001	135.013672	155	 Thienylacrylonitrile	C7H5NS	930	950	62.00%		 w9n11	42262	 Benz[d]isothiazole	C7H5NS	903	954	18.20%		 w9n11	42261	 Benzothiazole (CAS)	C7H5NS	852	912	3.67%	95-16-9	 w9n11	42247	met_931	69861	37619	35315	13788	13125	9100	10555	11792	9343	24884	7853	13766	9045	9396	10030	14456	14561	12333	16.09219967	15.19917388	15.10799348	13.75112558	13.6800298	13.15165083	13.36563896	13.52552081	13.18967015	14.60293079	12.93902818	13.74882179	13.14290479	13.197831	13.29203399	13.81938079	13.82982182	13.59023616	met931	12.03463203	0.061200651	0.255247136	0.467095766	0.324281675	0.298515144	0.442556562	0.371036796	13.52760207	15.46645568	13.36027664	13.76359359	13.21092326	13.74647959	0	1	0	1	0	2	13.90954575	0.972540895	0.11244323	0	0	0	0	C7H5NS	5.630261317	black	0.469536345	0.469668631	0.464017095	0.618373001	0.644849164	-0.996562187	0.735640839	0.708162621	-0.345793971	0.788409569	0.698876713	0.817920798	-0.912222436	0.908960463	0.835217068	0.709376129	-0.944790729	0.661152329
1029	1	15	1303	4.383	57.070034	102	" Benzene, 1,2-difluoro-4-(trifluoromethyl)-"	C7H3F5	806	806	86.40%	32137-19-2	 mainlib	169240	" Benzene, 1,2-difluoro-4-(trifluoromethyl)-"	C7H3F5	806	806	86.40%	32137-19-2	 w9n11	134566	" 5-ETHYL-4,6-DIMETHYL-2-(METHYLTHIO)PYRIMIDINE"	C9H14N2S	734	734	12.00%	65641-64-7	 w9n11	135485	met_23	6915	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.75551354	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met23	9.108225108	0.16758243	-1.01630962	-0.963984013	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.22902737	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.218432901	0.972593106	0.197886007	0	0	0	0	C7H3F5	13.02076979	black	-0.46920723	-1.255579027	-0.610187507	-0.627812059	-0.508986899	-0.507131346	-0.348564195	-0.221564994	-0.229752625	-0.902985945	-0.27771798	-0.344547461	-0.474344841	-0.266131291	-0.347548607	-0.937350513	-0.396614893	-0.319110372
11508	0.775803	206	1565	5.262	78.967728	-117	" (+-)-(3aR,7aSR)-3-Methylidenehexahydro-4H-furo[2,3-b]pyran"	C8H12O2	896	898	32.20%		 w9n11	50564	 cis-1-Formylbicyclo[3.3.0]oct-3-ene	C9H12O	887	889	23.40%		 w9n11	44395	" 2,4-DIOXASPIRO(5.5)UNDEC-8-ENE"	C9H14O2	876	877	16.00%	7092-19-5	 w9n11	74967	met_188	8.50E+06	8.50E+06	8.46E+06	2.51E+06	6.96E+06	5.69E+06	2.27E+06	7.75E+06	7.53E+06	7.64E+06	6.95E+06	7.63E+06	7.46E+06	8.46E+06	7.84E+06	7.13E+06	7.26E+06	7.07E+06	23.01903141	23.01903141	23.01222623	21.25925593	22.73065588	22.43999722	21.11426087	22.88576488	22.84421843	22.86514121	22.72858155	22.86325163	22.8307442	23.01222623	22.90242222	22.76547065	22.79153812	22.75327878	met188	15.75757576	0.015116027	2.656234666	2.533692693	2.822369463	3.060270547	3.009924688	2.863777231	22.14330301	23.01676302	22.28141473	22.81899146	22.91513089	22.77009585	0	0	0	0	0	0	22.76047919	0.972883867	0.048467697	0	0	1	1	C8H12O2	15.0071699	black	0.794831728	0.929076083	0.943132444	1.010950663	-1.021077498	0.935827107	0.911947005	0.886449537	0.87169505	0.984024465	0.910803315	0.952163246	0.948922311	0.928735929	0.917515385	1.080501344	1.038986959	-0.967098111
11656	1	115	1565	5.262	78.967728	106	 2-Cyclopentene-1-ethanol acetate	C9H14O2	991	991	27.10%		 w9n11	75365	" cis-1-Methyl-1,2-divinylsuccinic anhydride"	C9H10O3	991	991	27.10%		 w9n11	98874	 2-METHYLIDEN-EXO-8-METHYL-7-OXABICYCLO(4.2.3)OCTANE	C9H14O	969	969	10.70%	60251-92-5	 w9n11	47626	met_193	8.50E+06	8.50E+06	8.46E+06	2.51E+06	6.96E+06	5.69E+06	2.27E+06	7.75E+06	7.53E+06	7.64E+06	6.95E+06	7.63E+06	7.46E+06	8.46E+06	7.84E+06	7.13E+06	7.26E+06	7.07E+06	23.01903141	23.01903141	23.01222623	21.25925593	22.73065588	22.43999722	21.11426087	22.88576488	22.84421843	22.86514121	22.72858155	22.86325163	22.8307442	23.01222623	22.90242222	22.76547065	22.79153812	22.75327878	met193	15.75757576	0.015116027	2.656234666	2.533692693	2.822369463	3.060270547	3.009924688	2.863777231	22.14330301	23.01676302	22.28141473	22.81899146	22.91513089	22.77009585	0	0	0	0	0	0	22.76047919	0.972883867	0.048467697	0	0	1	1	C9H14O2	15.0071699	black	-0.579023752	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	2.776204674	2.889126272	-0.912222436	-0.902007961	2.858898863	2.702249112	2.684034336	2.218212632
29344	1	56	14683	49.275002	136.096039	-973	 (E)-4-Diphenylphosphinoylpent-2-en-1-yl Acetate	C19H21O3P	444	765	58.00%		 w9n11	537491	" 2-Ethyl-5,7-dihydroxy-6-(3-methylbutyl)chromone"	C16H20O4	422	488	22.90%		 w9n11	398600	" 2,6-Dibromo-N,N,4-trimethylbenzamide"	C10H11Br2NO	398	638	7.67%	128733-76-6	 w9n11	514553	met_628	3956	500	500	500	500	500	500	500	500	824	500	500	500	500	500	500	500	500	11.94982671	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.686500527	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met628	10.14718615	0.118588976	-1.01630962	-1.038333308	-0.907767027	-0.909665007	-0.851948481	-0.949746451	8.965784285	9.960465093	8.965784285	9.206023032	8.965784285	8.965784285	0	0	0	0	0	0	9.212768196	0.973191129	0.1667321	0	0	0	0	C19H21O3P	2.761969223	black	0.363905067	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
43863	1	13	2047	6.879	165.871735	473	 Tetrachloroethylene	C2Cl4	904	934	97.40%	127-18-4	 replib	25588	 Tetrachloroethylene	C2Cl4	904	934	97.40%	127-18-4	 w9n11	92946	 Tetrachloroethylene	C2Cl4	900	935	97.40%	127-18-4	 w9n11	92945	met_961	6658	4473	4799	4701	5232	5649	6672	7119	14594	6851	5796	6612	7137	7060	7242	4796	7522	5123	12.70087316	12.12702704	12.2285181	12.19875197	12.35314683	12.46377979	12.70390357	12.79745889	13.83308774	12.74209887	12.50084188	12.69087101	12.80110206	12.78545247	12.82217246	12.22761594	12.87690059	12.32277318	met961	16.1038961	0.013207047	-0.07640849	-0.385770936	0.253130467	0.182337035	0.123681657	0.019810619	12.33855953	12.35213943	13.1114834	12.64460392	12.802909	12.47576324	0	0	0	0	0	0	12.6773798	0.973273636	0.048467697	0	0	1	1	C2Cl4	24.11276857	black	-0.787496158	-0.689551635	-0.888034968	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.866922512	-0.967098111
6416	1	11	15002	50.344997	81.070129	-388	" 1,1-Bis(2'-carboxy-5'-furfuryloxy)methane"	C13H12O8	810	970	37.20%		 w9n11	452712	 2-(5'-NITRO-3'-THIENYL)PYRIMIDINE	C8H5N3O2S	807	807	32.90%	57059-17-3	 w9n11	200118	 2-(2'-NITRO-3'-THIENYL)PYRIMIDINE	C8H5N3O2S	770	770	8.00%	65912-10-9	 w9n11	200116	met_77	500	500	500	500	500	500	6264	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.6128685	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met77	16.70995671	0.010410436	-1.01630962	-1.313702649	-0.561336159	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	10.18147902	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.208923232	0.973597462	0.048467697	0	0	1	1	C13H12O8	1.610291664	black	-1.418631617	1.256083012	-1.266897303	1.661805185	-1.021077498	-0.996562187	-0.929047357	-0.60599375	-0.894633495	-0.031280889	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	1.763299615	1.7587402	1.721494271
6820	0.997008	78	9579	32.150002	177.127319	-566	" 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)- (CAS)"	C14H20O2	690	725	63.10%	719-22-2	 w9n11	237062	" 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-"	C14H20O2	679	741	63.10%	719-22-2	 replib	26638	" 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)- (CAS)"	C14H20O2	671	717	63.10%	719-22-2	 w9n11	237066	met_85	22232	22303	25088	8294	7294	7545	6574	7231	5922	6446	5754	6872	14987	7817	10154	7409	8364	11161	14.44035012	14.44495016	14.61470984	13.01785233	12.83249448	12.88130519	12.68255574	12.81997946	12.53186878	12.65418847	12.49034951	12.74651432	13.871424	12.93239932	13.30976054	12.85506312	13.02997735	13.44617867	met85	15.54978355	0.016385697	0.08302438	0.201842552	0.133036168	0.343503475	0.119716562	0.194983432	12.91055067	14.50000337	12.67813466	12.63035077	13.37119462	13.11040638	0	1	1	0	0	2	13.25801796	0.973791913	0.049713917	0	0	1	1	C14H20O2	5.509403048	black	0.576058099	0.649205149	0.255690334	0.927504714	0.968763764	1.003565315	1.097183548	1.140529046	1.262820597	0.898186428	1.032209711	1.183482886	1.145698689	1.182088881	1.168029542	0.664198088	0.652068731	0.780895281
23299	1	22	15651	52.521999	173.070953	-973	" 3-Acetyl-1-(2,6-dichlorobenzoyl)-2,4-dimethylpyrrole"	C15H13Cl2NO2	446	844	30.80%	95883-30-0	 w9n11	488499	" Ethanimidamide, 2,2-dichloro-N-(trichloroethenyl)-, monohydrochloride (CAS)"	C4H3Cl5N2	445	692	29.60%	40645-79-2	 w9n11	333431	 2-Deuteriomethyl-4-(methoxy)quinazoline	C10H9DN2O	389	595	5.63%		 w9n11	117684	met_446	500	3117	981	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.60594244	9.938109326	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met446	9.593073593	0.142867886	-1.01630962	-0.988454311	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.16994535	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.206616498	0.973841398	0.191432371	0	0	0	0	C15H13Cl2NO2	3.295208794	black	-0.248727615	1.808041405	1.382389412	0.835031451	0.511093882	0.266061366	0.072319714	-0.006531991	-0.11032985	-0.213206651	0.012708912	-0.91438692	0.007426713	-0.261737251	-0.25125883	0.549151011	0.206059582	0.012540165
40903	0.855032	161	11940	40.070999	149.024139	-328	 4-(2-Propen-1-yloxy)benzeneamine	C9H11NO	838	977	18.60%		 w9n11	64755	" Methyl 1,3-dihydro-2H-isobenzofuran-4-carboxylate"	C10H10O3	837	914	17.90%		 w9n11	125616	" Benzoic acid, 4-formyl-, ethyl ester (CAS)"	C10H10O3	832	909	14.40%	6287-86-1	 w9n11	125503	met_908	2.45E+06	2.30E+06	2.41E+06	85766	156956	85212	105485	54387	54488	65752	85158	47168	50111	72053	125636	65981	98367	63330	21.22435032	21.13320243	21.20060172	16.38811822	17.26000065	16.37876899	16.68667834	15.73097423	15.73365092	16.00474716	16.37785445	15.52552081	15.61283971	16.13677088	16.93889039	16.00976302	16.58588678	15.95060146	met908	9.61038961	0.142047462	1.132724249	2.032584419	1.07977457	1.158052296	1.065053993	1.043769877	16.67562929	21.18605149	16.05043449	15.96937414	16.22950033	16.18208376	0	1	1	1	1	4	17.12348884	0.973845309	0.191278819	0	0	0	0	C9H11NO	3.719002339	black	-0.363399782	-1.255579027	-0.880970742	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.023518278	0.058556033	-0.952450498	-0.89416719	-0.013390869	-0.03095108	0.000597424	0.008348853	-0.937350513	-0.944790729	-0.186863206
18156	1	15	15259	51.207001	133.014603	-799	" 5-[o-Methoxyphenyl]-8-(m-nitrophenyl)-1,2,7-triaza-4-thiabicyclo[3.3.0]octa-2,8(1)-diene"	C16H13N5O3S	687	834	66.10%		 w9n11	597051	" Trisiloxane, 1,1,3,3,5,5-hexamethyl- (CAS)"	C6H20O2Si3	660	794	19.40%	1189-93-1	 w9n11	201881	 Methyl 2-(pent-2'-enyl)-3-oxocyclopent-1-ene-1-acetate	C13H18O3	627	817	5.09%		 w9n11	243394	met_312	500	500	500	500	500	500	500	500	500	500	500	500	500	1938	1553	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.92035286	10.60084211	8.965784285	8.965784285	8.965784285	met312	16.55411255	0.01106949	-1.01630962	-1.313702649	-0.907767027	-0.567863331	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	10.16232642	8.965784285	0	0	0	0	0	0	9.205092711	0.974002605	0.048467697	0	0	1	1	C16H13N5O3S	2.597586275	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.466896362	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30571	1	42	9869	33.123001	121.06427	-112	" (1S,1'R)-N-(2-Hydroxy-1-isopropylethyl)-o-[1'-hydroxy-1'-(p-tolyl)methyl]-N-methylbenzenesulfonamide"	C20H27NO4S	762	762	57.10%		 w9n11	639497	" (1S,1'S)-N-(2-Hydroxy-1-isopropylethyl)-o-[1'-hydroxy-1'-(p-tolyl)methyl]-N-methylbenzenesulfonamide"	C20H27NO4S	753	753	41.50%		 w9n11	639498	" 2,11-Dimethoxy-1,2,3,4,5,6,7,8,9,10-decahydro-7-azabenzo[1,3]benzodioxocyclodecene"	C20H27NO4	592	787	1.02%		 w9n11	576768	met_698	6706	4979	3581	3114	500	500	500	500	500	500	500	1518	1287	500	500	1494	3155	500	12.71123677	12.2816403	11.8061468	11.60455323	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.56795608	10.32979634	8.965784285	8.965784285	10.54496443	11.62342429	8.965784285	met698	4.294372294	0.636906737	-0.771190408	-0.410035632	-0.907767027	-0.781212779	-0.766323042	-0.559078267	9.845373933	12.26634129	8.965784285	9.499841548	9.420454969	10.37805767	0	1	1	1	0	3	10.10609595	0.97420151	0.657530384	0	0	0	0	C20H27NO4S	3.654990983	black	1.23482744	1.174876181	1.235422038	0.943947914	0.947817596	1.029192521	1.056787733	1.075626032	1.056817229	1.090719939	1.061201544	1.096787397	1.14231678	1.069577552	1.101386373	1.029725793	1.006666222	0.987247685
29406	0.941612	84	14056	47.171001	273.093079	-1682	 Chlorotecleaverdine	C18H18ClNO5	399	478	19.30%	82202-86-6	 w9n11	613351	" 2,3-Dihydro-2,2,3,3-tetramethyl-1H,4H-cyclopenta[c]benzothiopyran-2,4-dione"	C16H16O2S	379	677	8.77%		 w9n11	387428	" Methyl ester of (.+-.)-2-cyano-2,3,4,9-tetrahydro-2-hydroxy-7-methoxy-1H-fluorene-8-carboxylic acid"	C17H17NO4	376	532	7.75%	91127-20-7	 w9n11	462735	met_629	500	5779	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	12.49660415	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met629	9.108225108	0.16758243	-1.01630962	-0.998827893	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.14272424	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.201172276	0.974417609	0.197886007	0	0	0	0	C18H18ClNO5	5.789427258	black	0.865142266	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
9393	1	9	3131	10.516	96.056915	-1302	" N-?-D-Ribofuranosyl-pyrimidin-6-methyl-2,4-dione"	C10H14N2O6	610	797	25.10%		 w9n11	345389	 (+)-cis-4-Pivaloyloxycyclohex-2-enol	C11H18O3	601	728	18.20%		 w9n11	176630	 1H-Imidazole-4-carboxaldehyde	C4H4N2O	593	911	13.60%	3034-50-2	 w9n11	7965	met_146	4892	2640	500	1515	1594	1557	1873	1825	1667	3762	1888	1840	1721	1118	1466	2126	2062	2279	12.25620869	11.36632221	8.965784285	10.56510208	10.63843591	10.60455323	10.87113518	10.83368075	10.70303839	11.87728413	10.88264305	10.84549005	10.74903138	10.12670447	10.51766939	11.05392588	11.00982862	11.15418521	met146	16.36363636	0.011929713	-0.560107237	-0.795982767	-0.392638332	-0.483497898	-0.285735999	-0.36774866	10.60269707	10.86277173	10.80261811	11.20180574	10.46446841	11.07264657	0	0	0	1	0	1	10.88086211	0.974435386	0.048467697	0	0	1	1	C10H14N2O6	9.134358596	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.027657246	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17840	0.999999	32	15715	52.737	77.038574	-1032	 6-Methylbenzimidazole-2-sulfonic acid	C8H8N2O3S	685	874	17.80%		 w9n11	213357	" 5-Methyl-1,3-benzimidazole"	C8H8N2	684	868	17.10%	614-97-1	 w9n11	39379	 4-Cyano-2-methylaniline	C8H8N2	670	844	10.70%		 w9n11	39368	met_308	500	500	5712	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	12.47978026	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met308	9.108225108	0.16758243	-1.01630962	-0.989157553	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.13711628	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.200050683	0.974536401	0.197886007	0	0	0	0	C8H8N2O3S	1.46080691	black	0.875529556	0.891020147	0.896752877	0.991496017	0.894633861	0.795325432	0.657579489	0.605097953	0.473729683	0.768682183	0.65721161	0.527542768	0.720724814	0.716935059	0.736773572	0.924314418	0.844123129	0.941690763
46470	1	21	2012	6.762	229.034302	165	 Di(phenylthio)(p-methoxyphenyl)mathane	C20H18OS2	946	946	67.70%		 w9n11	560711	" (Z)-2-Phenyl-1-(triethylsilyl)-1,4-pentadiene"	C17H26Si	907	907	16.00%		 w9n11	348110	 1-Phenyl-3-carbamyl-2(1H)-pyridinethone	C12H10N2OS	854	854	3.15%	75407-66-8	 w9n11	265661	met_1011	38098	30010	35423	20681	17588	17353	19776	20251	15936	45398	16184	18060	20133	25884	21146	25310	21283	22263	15.21742764	14.8731557	15.11239878	14.33601833	14.10230382	14.08289748	14.27146303	14.30570553	13.96000193	15.47034112	13.9822806	14.14051027	14.29727454	14.65977296	14.36809717	14.62741989	14.3774139	14.44236039	met1011	15.79220779	0.01491381	0.435089532	0.357704154	0.55401849	0.648911353	0.659198062	0.574344591	14.17373987	15.06766071	14.17905683	14.531044	14.44171489	14.48239806	0	0	0	0	0	0	14.5403749	0.974785036	0.048467697	0	0	1	1	C20H18OS2	33.87079296	black	0.312085311	0.324860246	0.436166905	0.465258152	0.417355149	0.422655296	0.582887208	0.590230199	0.488938063	0.899137376	0.500552435	0.577904376	0.594014551	0.726416003	0.626303505	0.634845562	0.548755469	0.539432741
20280	1	5	13721	46.047001	149.068878	-282	" 1,2-Benzenedicarboxylic acid, diisooctyl ester (CAS)"	C24H38O4	777	792	21.90%	27554-26-3	 w9n11	661678	 NEOCLERODANE - (Epimeric Mixture)	C20H26O7	774	784	19.40%		 w9n11	641038	 6-(iodomethyl-spiro[4.4]non-6-en-1-one	C10H13IO	759	770	11.70%		 w9n11	396653	met_354	500	500	500	500	500	500	500	5555	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.4395712	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met354	15.79220779	0.01491381	-1.01630962	-1.313702649	-0.584702155	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	10.12371326	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.197370079	0.974820433	0.048467697	0	0	1	1	C24H38O4	3.237320016	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.319128269	0.500864326	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
41539	1	5	5600	18.799999	131.052109	118	 (Z)-3-Phenyl-2-propenal	C9H8O	951	951	31.80%	57194-69-1	 w9n11	39394	 4-Deuterio-3-methyl-1H-indole	C9H8DN	933	933	16.40%		 w9n11	38306	" 1H-Inden-1-one, 2,3-dihydro- (CAS)"	C9H8O	933	933	16.40%	83-33-0	 w9n11	39455	met_923	500	500	647	500	1352	990	764	500	500	1717	1909	1873	2966	500	1735	1962	1481	1286	8.965784285	8.965784285	9.337621902	8.965784285	10.40087944	9.951284715	9.577428828	8.965784285	8.965784285	10.74567432	10.89860139	10.87113518	11.53430288	8.965784285	10.76071995	10.93810933	10.53235593	10.32867493	met923	15.04761905	0.019889562	-0.791239486	-1.279360528	-0.849667861	-0.497106629	-0.389166589	-0.498090269	9.772649479	9.089730157	9.169665799	10.8384703	10.42026904	10.59971339	1	1	0	0	0	2	10.02356974	0.974966976	0.053499467	0	0	1	1	C9H8O	6.970857232	black	-0.241577555	-0.138216282	-0.143839259	0.091862748	0.049954742	0.157457756	0.173338005	0.196166203	0.127740076	0.753786847	0.152397715	0.309405498	0.117098677	0.13518427	0.122506019	0.277682753	0.143995564	0.115233328
18662	1	29	13774	46.224998	77.038475	-525	" Methyl ester of 7?-Bromo-1?-cyano-6?-hydroxy-7a?-methyl-5?-(2-propyl)-2,3,3a?,4,5,6,7,7a-octahydro-1H-indene-4?-carboxylic acid"	C16H24BrNO3	666	919	41.40%	73540-91-7	 w9n11	601131	" 1-Phenyl-4,4-bis(methoxycarbonyl)cyclopentene"	C15H16O4	663	915	36.60%		 w9n11	352644	" 2-oxo-3-(1-methyl-1-acetoxyethyl)-4a,8-dimethyl-4,4a,5,6,8a-pentahydronaphthalene"	C17H24O3	617	851	7.72%	125505-99-9	 w9n11	399007	met_318	500	500	5383	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	12.39419471	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met318	9.108225108	0.16758243	-1.01630962	-0.99706205	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.10858776	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.19434498	0.975141166	0.197886007	0	0	0	0	C16H24BrNO3	1.666597692	black	-0.196801256	-0.290469566	-0.23683515	-1.031289174	-0.536276365	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.823764705	-0.688950363	-0.750717746	-0.912222436	-0.705003234	-0.914764625	-0.937350513	-0.599540031	-0.967098111
39792	1	24	8427	28.285	141.014709	-285	 cis-1-n-Hexyl-2-ethylcyclopropanol	C11H22O	782	944	47.60%		 w9n11	110196	" Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene-3-carbaldehyde"	C12H10O	770	931	31.70%		 w9n11	110345	" 4,5-Dihydrofuro[1,2-a]naphthalene"	C12H10O	712	855	5.83%		 w9n11	110350	met_885	11230	8550	8167	4355	3841	3229	3366	3435	3232	11693	3813	3795	3223	2831	2902	4879	3969	4150	13.45507031	13.0617087	12.99559051	12.088457	11.90726625	11.65687173	11.71681946	11.74609438	11.65821148	13.5133575	11.89671082	11.88988417	11.65418847	11.46709603	11.5028318	12.25236977	11.95455985	12.01889562	met885	17.57575758	0.007384645	-0.202873391	-0.16197407	-0.139247559	-0.176801509	0.063879277	-0.090613977	11.88419833	13.17078984	11.70704178	12.4333175	11.5413721	12.07527508	0	1	0	1	0	2	12.18555926	0.975269011	0.048467697	0	0	1	1	C11H22O	4.985494396	black	-1.188782142	-0.936454329	-0.97800815	-0.388267666	-0.399816079	-0.101698787	-0.929047357	-0.651563701	-0.613226363	-0.694514007	-0.89416719	-0.624345321	-0.660601085	-0.676332312	-0.914764625	-0.702759054	-0.758647513	-0.611471611
13372	1	99	11290	37.890999	57.069908	-2529	" Azocine, 1,2,3,4,7,8-hexahydro- (CAS)"	C7H13N	418	723	4.61%	57502-48-4	 w9n11	17123	" Bicyclo[3.2.0]heptane-2,6-diol, 5-(2-hydroxyethyl)-3,3-dimethyl-6-vinyl-, (Z)-"	C13H22O3	410	436	3.44%		 mainlib	125668	" Bicyclo[3.2.0]heptane-2,6-diol, 5-(2-hydroxyethyl)-3,3-dimethyl-6-vinyl-, (Z)-"	C13H22O3	410	436	3.44%		 w9n11	255508	met_212	77676	81418	74825	21107	500	500	500	500	9580	500	500	500	500	500	15255	500	500	500	16.24518129	16.31306016	16.19123275	14.36543392	8.965784285	8.965784285	8.965784285	8.965784285	13.22580994	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.89699456	8.965784285	8.965784285	8.965784285	met212	11.72294372	0.068442795	-0.514728052	0.680593845	-0.514375392	-0.440771334	-0.920334869	-0.949746451	10.7656675	16.24982473	10.38579284	8.965784285	10.60952104	8.965784285	0	1	1	1	1	4	11.03534144	0.975562701	0.120441542	0	0	0	0	C7H13N	1.506160025	black	-0.378943894	-0.274404377	-0.315937239	-0.364611294	-0.231456677	-0.443069792	-0.306151146	-0.899620229	-0.894633495	-0.254594611	-0.143866979	-0.18910766	-0.912222436	-0.235163528	-0.087964173	-0.937350513	-0.944790729	-0.266329659
36235	1	12	5822	19.544998	88.051704	232	 S-(Tetramethylene)-N-[2'-(dimethylamino)-1'-cyano-1'-azavin-2'-yl]sulfimide	C8H14N4S	878	917	94.40%		 w9n11	175274	 Methyl 4-hydroxybutanoate	C5H10O3	743	777	3.58%	925-57-5	 w9n11	23988	" 2-Octanol, acetate (CAS)"	C10H20O2	681	716	0.61%	2051-50-5	 w9n11	113763	met_829	34880	31480	29992	1069	89465	6462	9827	7892	9604	8329	11849	5896	500	16993	28421	13339	8639	6676	15.09011242	14.94214792	14.87229011	10.06204614	16.44903577	12.65776504	13.26253534	12.94617524	13.22941969	13.02392758	13.53247769	12.52552081	8.965784285	14.05265295	14.7946697	13.70336289	13.07664861	12.70476824	met829	2.285714286	0.891636701	0.125381493	0.329932158	0.264279103	0.129517076	0.230136263	0.209815341	13.05628231	14.96818348	13.14604342	13.02730869	12.60436898	13.16159325	0	0	1	1	0	2	13.38149956	0.975696502	0.896599429	0	0	0	0	C8H14N4S	4.505076133	black	0.560205844	0.507993845	0.558403581	0.661508705	0.636068806	0.93404537	0.856566682	0.831098225	0.869649233	1.203529423	0.847300767	0.745519849	0.914285874	0.723761407	0.772087545	0.668688952	0.71163618	0.576198428
20848	1	37	15419	51.743999	152.06218	-1709	" 2,5-Di(hydroxy)-4-(3-methylbutyl)benzene"	C12H16O3	474	772	21.80%		 w9n11	204036	" 3,5-dimethoxy-N,N-diethylbenzylamine"	C13H21NO2	461	835	14.10%	90704-70-4	 w9n11	246715	" 2-Isobutyryl-4,5-dimethylcyclopent-4-ene-1,3-dione"	C12H16O3	448	817	9.08%	480-52-4	 w9n11	203485	met_373	500	4963	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	12.27699674	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met373	9.108225108	0.16758243	-1.01630962	-1.018412249	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.06952177	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.186531782	0.975970529	0.197886007	0	0	0	0	C12H16O3	2.938740394	black	0.950318525	0.972061742	1.032981725	-1.031289174	0.330251638	-0.996562187	0.492943163	0.368508678	0.387568121	0.57725242	0.417982892	0.412036385	0.272099365	0.399433819	0.498606145	0.63192243	0.407484277	0.432556409
30847	0.996853	42	14662	49.203999	77.038483	-1919	" 2,2-Diethoxy-2-phenyl-3-p-tolyl-2,3-dihydro-1,3,2-benzoxazaphosphole"	C23H26NO3P	372	551	27.60%	87671-57-6	 w9n11	668634	 1-(1-Cyclopentenyl)-1-phenylheptan-1-ol	C18H26O	367	546	22.20%		 w9n11	348272	" spiro[3-Oxobenzo[b]thiophene-2,1'-bicyclo[4.1.0]heptane] 1,1-dioxide"	C14H14O3S	356	601	15.30%		 w9n11	357578	met_722	500	500	4958	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	12.27554256	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met722	9.108225108	0.16758243	-1.01630962	-1.008020507	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.06903704	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.186434836	0.975980829	0.197886007	0	0	0	0	C23H26NO3P	1.565695565	black	-1.418631617	-1.255579027	0.35924257	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8372	1	11	5856	19.659	101.059502	-779	" 3-Acetyl-methylglucoheptopyranoside - 2,4,6,7-Methyl Ether"	C14H24O8	700	744	42.00%		 w9n11	516718	" 2-Methyl-5-(1,1-dimethylethylthio)-2-pentanol"	C10H22OS	670	860	11.70%		 w9n11	154863	" Butanoic acid, 3,3-dimethyl-2-(1-methylethyl)-, methyl ester"	C10H20O2	670	677	11.70%	54461-01-7	 mainlib	74065	met_128	11902	10342	9997	500	30664	2322	3156	2859	3427	2915	3874	500	1846	6311	10110	5058	3488	2510	13.5389164	13.33622759	13.28727951	8.965784285	14.90425828	11.18115226	11.62388149	11.4812949	11.74273048	11.50928017	11.91960824	8.965784285	10.85018684	12.62365291	13.30349538	12.30435132	11.76818432	11.29347165	met128	3.601731602	0.730389227	-0.257163437	-0.10281563	-0.164897251	0.028957921	-0.405243677	-0.169466215	11.68373161	13.3874745	11.61596896	10.79822423	12.25911171	11.7886691	0	1	1	0	0	2	11.9698897	0.976093506	0.744818365	0	0	0	0	C14H24O8	5.140622717	black	1.151538108	0.978209517	1.389053403	-1.031289174	-0.645426766	-0.996562187	1.452926143	1.469349121	1.471009754	1.404765196	1.449623222	1.501056166	1.454742299	1.337624312	1.253472566	1.439219745	1.443239406	1.343165646
47745	1	158	12112	40.647999	281.051453	-937	" Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-"	C16H50O7Si8	656	698	13.80%	19095-24-0	 mainlib	43294	" Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-"	C16H50O7Si8	656	698	13.80%	19095-24-0	 w9n11	795198	" 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-HEXADECAMETHYL-OCTASILOXANE"	C16H50O7Si8	656	698	13.80%	19095-24-0	 w9n11	795199	met_1070	75929	67649	80829	28296	28296	31323	33756	28077	35194	45940	35927	20137	30751	32518	23449	35927	32852	33173	16.21236339	16.04578099	16.30258538	14.7883105	14.7883105	14.93493477	15.04285634	14.77710117	15.10304187	15.48746324	15.13278085	14.29756115	14.90834571	14.98895091	14.51723878	15.13278085	15.00369358	15.01772187	met1070	9.593073593	0.142867886	0.619910225	0.664014004	0.77668601	0.752019319	0.782542779	0.731496267	14.83718526	16.18690992	14.97433313	14.97260174	14.80484513	15.05139877	0	0	0	1	0	1	15.19801774	0.976257925	0.191432371	0	0	0	0	C16H50O7Si8	6.914275239	black	0.587525229	0.638580669	0.765936113	0.591300452	0.609464691	0.658965532	0.802707567	0.721750678	0.805599784	0.904011359	0.820422155	0.623194823	0.766652584	0.820557612	0.668847761	0.77518072	0.721601303	0.697706779
25587	1	104	12901	43.296001	56.06205	229	" 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline"	C17H17NO2	927	945	74.50%		 w9n11	373226	" 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine"	C13H7N5S	897	912	20.70%		 w9n11	366065	" 12b?-Methyl-3a?,5,6,6a?,7,9,10,11,12,12a?,12b,12c?-dodecahydro-2H,4H-[1,3]benzodioxino[4,4a,5-ab]quinolizin-2-one"	C15H23NO3	839	851	3.81%	82741-90-0	 w9n11	366761	met_499	549899	330738	297838	11838	27158	15431	13143	76869	40493	35361	500	37765	13272	500	500	29782	25956	27662	19.06880714	18.33532929	18.18416831	13.53113774	14.72908962	13.91354394	13.682007	16.23011428	15.30538491	15.10987145	8.965784285	15.20476217	13.69609817	8.965784285	8.965784285	14.86215302	14.66378045	14.75561785	met499	13.2987013	0.038530299	0.403174819	1.305566881	0.801237734	-0.464200207	0.262390991	0.651141375	14.05792377	18.52943491	15.07250206	13.09347263	10.54255558	14.76051711	0	0	1	1	0	2	14.39969646	0.976265285	0.079765307	0	0	1	1	C17H17NO2	1.294855153	black	1.151153483	1.092698521	1.159914862	1.201135891	1.224849677	1.257105247	1.253802264	1.217979018	1.154743479	1.388992858	1.236395331	1.203008033	1.313444071	1.263767278	1.245665513	1.378724958	1.35300003	1.319079794
21409	1	20	15875	53.273998	51.022842	-1132	" tert butyl 1,6,8-tri-tert-butyl-3,4-(tetrachlorobenzo)-2,5-dioxabicyclo[4.2.0]octa-3,7-diene-7-carboxylate"	C27H36Cl4O4	440	528	37.50%	97733-00-1	 w9n11	792040	" N,N'-dimethyl-P-phenylphosphonic diamide"	C8H13N2OP	437	750	33.10%	14360-84-0	 w9n11	139940	" 1,N2-etheno-5,6,7,8-tetrahydro-5-deaza-5-thiaipterin"	C8H8N4OS	406	487	9.03%		 w9n11	202078	met_395	4746	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	12.21249639	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met395	9.108225108	0.16758243	-1.01630962	-1.014093982	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.04802165	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.182231758	0.976427575	0.197886007	0	0	0	0	C27H36Cl4O4	0.957743813	black	-0.423774498	-0.640289653	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.39010827	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
45182	1	59	1602	5.386	233.009705	-301	 2-[(2'-Thiazolyl)amino]benzothiazole	C10H7N3S2	846	948	14.60%		 w9n11	273681	 6-Chloro-N-phenyl-O-anisidine	C13H12ClNO	843	843	12.90%		 w9n11	274321	 4-Chloro-N-phenyl-O-anisidine	C13H12ClNO	843	843	12.90%		 w9n11	274323	met_987	183650	262837	239174	217835	145368	130764	336279	305872	237980	70476	153961	132855	283930	324597	311414	158173	209407	240358	17.48659937	18.00380885	17.86770104	17.73287625	17.1493502	16.99660589	18.35929916	18.22256852	17.86048081	16.10484442	17.23220542	17.019493	18.11517577	18.30829014	18.24847428	17.27114383	17.67595014	17.8748253	met987	17.74891775	0.006891274	1.304430442	1.100766864	1.666776314	1.725238445	1.29734027	1.437252788	17.29294411	17.78603642	18.1474495	16.78551428	18.22398006	17.60730642	0	0	1	0	0	1	17.71005734	0.976447664	0.048467697	0	0	1	1	C10H7N3S2	43.26210639	black	0.871612644	0.80082028	0.998202515	0.892579546	0.782407024	0.963658093	1.218479836	1.174723453	1.26191518	1.144691449	1.276786198	1.193590826	1.332943943	1.283815158	1.171200362	1.085959439	1.121387879	1.082668523
29223	1	79	13994	46.963001	114.120087	-1187	" (1rs,2sr)-2-(di-o-tolylphosphinoyl)-1-phenyl-1-pentanol"	C25H29O2P	628	733	17.20%	101315-72-4	 w9n11	664894	" (1rs,2rs)-2-(di-o-tolylphosphinoyl)-1-phenyl-1-pentanol"	C25H29O2P	620	725	12.80%	101315-71-3	 w9n11	664895	" Spongia-13(16),14-diene"	C20H30O	611	735	9.30%	74804-03-8	 w9n11	428404	met_622	1166	1930	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.18735207	10.91438513	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met622	9.108225108	0.16758243	-1.01630962	-1.027201445	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	10.02250716	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.17712886	0.976970512	0.197886007	0	0	0	0	C25H29O2P	2.429999884	black	1.155995709	1.182784138	1.015219475	1.50132648	1.510994682	1.472465694	1.594398669	1.626326443	1.674945235	1.390606105	1.595399395	1.670663011	1.596555	1.670858171	1.680870144	1.312633167	1.290789556	1.403796258
7983	0.999999	142	12683	42.563999	223.131485	-1176	 10-?-Hydroxyginsenol	C15H26O2	386	579	46.10%		 w9n11	290546	 1-Cyclohexylidene-2-propenyl Phenyl Sulfide	C15H18S	361	696	14.00%		 w9n11	267530	" 1-(3'-Hydroxypropyl)-2,5-dimethoxy-3,4,6-trimethylbenzene"	C14H22O3	319	373	3.15%		 w9n11	289696	met_117	19814	13020	500	5957	500	500	972	500	2873	4430	500	623	500	1310	4107	500	500	500	14.27423254	13.66844183	8.965784285	12.54037024	8.965784285	8.965784285	9.924812504	8.965784285	11.48834228	12.11309098	8.965784285	9.283088353	8.965784285	10.3553511	12.00386923	8.965784285	8.965784285	8.965784285	met117	5.402597403	0.493306409	-0.684260959	-0.404457662	-0.583725064	-0.488315404	-0.59119585	-0.949746451	10.15731294	12.30281955	10.12631302	10.12065454	10.4416682	8.965784285	0	1	1	0	1	3	10.39144792	0.977468493	0.527361093	0	0	0	0	C15H26O2	5.242258487	black	0.912713649	0.639805415	0.678956391	1.197217011	1.294530298	1.212358219	1.354782051	1.420485014	1.4443341	1.068423685	1.332766111	1.440907309	1.308517985	1.55670645	1.436841927	0.627223184	0.918208604	1.263353538
32272	1	37	922	3.104	132.018387	-105	 (+)-1-deoxynojirimycin	C6H13NO4	974	974	9.95%	19130-96-2	 w9n11	91948	" 1,5-Dideoxy-1,5-imino-D-allitol"	C6H13NO4	974	974	9.95%		 w9n11	91956	" 1,5-Dideoxy-1,5-imino-D-mannitol"	C6H13NO4	974	974	9.95%		 w9n11	91958	met_775	559805	393337	448429	125766	193305	175099	139201	130305	125199	746241	134531	407285	216499	107856	120320	242362	122344	114862	19.09456485	18.58540638	18.77452005	16.94038243	17.56051943	17.41781132	17.08681005	16.99153292	16.93386351	19.5092821	17.03757913	18.63567916	17.72400084	16.71874691	16.87651695	17.88680399	16.90058382	16.80954206	met775	7.307359307	0.293355614	1.308135885	1.384769043	1.345848904	1.406414193	1.757698027	1.325228682	17.30623772	18.81816376	17.00406883	18.39418013	17.10642156	17.19897663	0	1	0	1	1	3	17.70436218	0.977512635	0.324156459	0	0	0	0	C6H13NO4	42.53169684	black	-1.418631617	-1.255579027	-1.266897303	-0.453368342	-1.021077498	-0.304529809	0.089102374	0.277429514	0.001860009	-0.952450498	0.49841531	0.812018051	-0.277316201	0.06365687	0.446557677	0.322727951	0.407777606	0.489702749
44599	1	13	962	3.239	182.014847	191	" 6-Chloro-1,1-dimethylindan"	C11H13Cl	881	881	52.40%	84648-12-4	 w9n11	131120	" Benzene, 1,2-difluoro-4-(trifluoromethyl)-"	C7H3F5	859	859	20.70%	32137-19-2	 mainlib	169240	" Benzene, 1,2-difluoro-4-(trifluoromethyl)-"	C7H3F5	859	859	20.70%	32137-19-2	 w9n11	134566	met_977	13938	7443	7580	3386	5279	4688	4180	3870	2827	17066	3271	11920	5602	2946	3285	5963	3168	2976	13.76673594	12.86166852	12.88798213	11.72536626	12.36604895	12.19475685	12.02928723	11.91811785	11.46505617	14.05883733	11.67551604	13.54109662	12.45172627	11.52454172	11.68167766	12.54182262	11.62935662	11.53915881	met977	4.692640693	0.58379405	-0.144048554	-0.160991215	-0.111405323	-0.079213295	0.253864668	-0.137728068	12.09539069	13.17212886	11.80415375	13.09181666	11.88598188	11.90344602	0	1	0	1	1	3	12.37150543	0.977681395	0.616195473	0	0	0	0	C11H13Cl	56.19476598	black	1.209390665	1.292806476	1.384994999	1.557151146	1.650375972	1.660874832	1.777797742	1.720138723	1.653952774	1.550596904	1.587986345	1.513091465	1.617092918	1.697047713	1.703332764	1.615473012	1.731212694	1.682880502
9248	1	13	12618	42.346001	161.097916	226	 (E)-N-(2-Butenyl)-N-methylaniline	C11H15N	865	865	95.40%	36193-84-7	 w9n11	89055	 2-(3'-butenyl)-N-methylaniline	C11H15N	689	689	1.87%		 w9n11	89040	" N-Allyl-2,6-dimethylaniline"	C11H15N	687	687	1.72%	74248-47-8	 w9n11	88996	met_144	500	500	500	500	500	500	500	500	500	500	500	500	500	4162	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.02306125	8.965784285	8.965784285	8.965784285	8.965784285	met144	15.72294372	0.015320875	-1.01630962	-1.313702649	-0.907767027	-0.618214769	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	9.984876606	8.965784285	0	0	0	0	0	0	9.169602749	0.977772378	0.048467697	0	0	1	1	C11H15N	3.804324191	black	-0.281173528	-0.268256628	-0.191228084	-1.031289174	-0.251277272	-0.194419264	-0.093188459	-0.058907111	-0.894633495	-0.057187262	-0.091033145	-0.106586722	-0.912222436	-0.902007961	-0.003616776	-0.073624687	-0.134222159	-0.23677331
46520	1	55	11602	38.937	219.138412	-124	" 2,4-Dioxo-3-methyl-6-isopropylpyrimido[2,3-b]-[1,4]pyrazine"	C11H14N4O2	913	913	12.20%		 w9n11	276350	 1-methyl-6-(1-oxoethyl)-3-oxo-4-prop-2-ylidenecyclononene	C15H22O2	905	906	9.08%	125506-07-2	 w9n11	278155	 2-tert-Butyl-1-methyl-5-trifluoroacetylimidazole	C10H13F3N2O	904	905	8.73%		 w9n11	276017	met_1014	80813	103586	100292	46266	59796	57498	104219	73378	66932	54989	50902	40903	64008	77031	77466	45038	50557	96450	16.30229977	16.66046951	16.61384701	15.49766475	15.86776136	15.81122415	16.66925879	16.16305996	16.0304085	15.74685543	15.63543472	15.31991904	15.96596461	16.23315153	16.24127563	15.45885514	15.62562324	16.55749362	met1014	16.95238095	0.009459854	0.867578628	0.755878111	1.145708272	1.134160819	0.952015479	0.960084218	15.72555009	16.52553876	16.28757575	15.56740306	16.14679726	15.88065733	0	0	1	0	0	1	16.08159443	0.977860134	0.048467697	0	0	1	1	C11H14N4O2	5.628025066	black	0.61242339	0.803032471	0.852178473	0.788979398	0.911754469	0.902002017	1.266175901	1.108436399	1.062512515	0.97784997	0.960173322	0.918023146	1.065447974	1.17638658	1.160647903	0.865729239	0.893246581	1.121276835
20546	1	6	11122	37.327003	149.995331	-328	 1-[1'-(N-Methylamino)ethyl]-4-methoxybenzene	C10H15NO	840	840	53.50%		 w9n11	97343	" Methyl 7-(2-hydroxy-2-adamantyl)-1,3,5-cycloheptatriene-2-carboxylate"	C19H24O3	820	934	24.40%	91894-22-3	 w9n11	466377	" (1R,7aS)-7a-Methoxyethyl-1-methyl-5,6,7,7a-tetrahydrindan-5-one"	C13H20O2	797	839	8.89%	128790-30-7	 w9n11	204472	met_360	500	500	500	500	500	500	500	919	500	500	500	500	500	500	661	685	500	1205	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.843921051	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.368506462	9.419960178	8.965784285	10.23481743	met360	13.33333333	0.03803761	-1.01630962	-1.313702649	-0.826099628	-0.87137139	-0.920334869	-0.791341447	8.965784285	8.965784285	9.25849654	8.965784285	9.10002501	9.540187298	0	0	0	0	0	0	9.166055484	0.978150776	0.079446569	0	0	1	1	C10H15NO	4.018413453	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47638	1	12	7164	24.046999	326.965912	-157	 n-Hexadecyloxy(triethyl)silane	C22H48OSi	868	910	31.90%		 w9n11	600476	" 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose"	C15H20O6S	865	907	28.20%		 w9n11	536266	 2-[(E)-(Methylthio)(1'-oxoacenaphthen-2'-yl)methylamino]-acetate	C18H17NO3S	824	863	6.42%		 w9n11	534703	met_1061	11482	5253	6948	4101	3723	10195	5981	6910	6699	6299	6733	7072	8567	4472	4456	6041	6704	6706	13.48708634	12.35892587	12.76238204	12.00176003	11.8622499	13.31557415	12.546171	12.75447	12.70973004	12.6209071	12.71703375	12.78790256	13.06457437	12.12670447	12.12153352	12.56057167	12.71080643	12.71123677	met1061	11.13419913	0.084316347	-0.061783393	-0.243231667	0.130413342	0.077728781	0.141545212	0.070970755	12.39319469	12.86946475	12.67012368	12.70861447	12.43760412	12.66087162	0	0	0	0	0	0	12.66933573	0.978203985	0.137896733	0	0	0	0	C22H48OSi	13.59695287	black	-0.166945691	-0.347788769	-0.214960541	-0.185240129	-0.209950299	0.20984025	0.091238774	0.157431882	0.142569371	0.088017169	0.148780101	0.187838366	0.245755715	0.001983682	-0.014553054	0.060896463	0.088791387	0.063224414
394	0.999999	20	15649	52.515999	147.089096	801	 2-(Diisopropylcarbamoyl)-4-hydroxy-6-(trimethylsilyl)phenyl propionate	C19H31NO4Si	943	943	99.00%		 w9n11	617138	 t-Butyl 4-acetyl-3-(2-methoxycarbonylethyl)-5-methylpyrrole-2-carboxylate	C16H23NO5	733	733	0.98%		 w9n11	488853	" 3-Acetyl-1-(2,6-dichlorobenzoyl)-2,4-dimethylpyrrole"	C15H13Cl2NO2	471	589	0.00%	95883-30-0	 w9n11	488499	met_8	500	500	3972	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	11.95564991	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met8	9.108225108	0.16758243	-1.01630962	-1.037565103	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.962406159	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.16510866	0.978251826	0.197886007	0	0	0	0	C19H31NO4Si	2.80084353	black	0.829803778	0.889587607	0.62992499	1.15369366	1.676824373	1.20438799	1.247043355	1.272033404	1.385210593	1.133434464	1.291355389	1.342481253	1.288527439	1.431587679	1.397189654	1.01617857	0.878893637	1.057801188
8102	0.839405	109	11807	39.625	105.033966	-1066	" 1,1-difluoro-3-hydroxymethyl-2,2-dimethylcyclopropane"	C6H10F2O	667	976	22.50%	131262-12-9	 w9n11	43223	 1-Benzoyl-2-t-butyl-5-methoxymethyl-3-methyl-imidazolidin-4-one	C17H24N2O3	640	764	6.62%		 mainlib	81948	 1-Benzoyl-2-t-butyl-5-methoxymethyl-3-methyl-imidazolidin-4-one	C17H24N2O3	640	764	6.62%		 w9n11	476211	met_120	383942	271454	261605	68024	65379	79014	62626	67634	65985	72383	65482	62858	77293	59462	67077	67820	67219	68807	18.55052886	18.05034822	17.99703059	16.05375622	15.99653969	16.26982068	15.93447411	16.04546106	16.00985048	16.14336328	15.99881077	15.93980875	16.23805014	15.85968037	16.03353055	16.04942316	16.03658146	16.07026772	met120	17.95670996	0.006341295	0.973652677	1.215041886	1.063076998	1.104426902	1.08290296	1.0078799	16.10670553	18.19930256	15.99659522	16.0273276	16.04375369	16.05209078	0	1	1	1	1	4	16.46381397	0.978309495	0.048467697	0	0	1	1	C6H10F2O	2.650699457	black	1.160584548	1.15585536	1.079635841	1.151213006	1.122497253	0.910307747	0.839820077	0.7629366	0.648275099	1.018787681	0.920958258	0.711675321	0.928663048	0.936424553	0.965378294	1.094029762	1.027017241	1.109233162
30560	1	75	11807	39.625	105.033966	-623	" N-benzoyl-5-methylene-1,2,5,6-tetrahydropyridine"	C13H13NO	618	948	57.60%	119548-49-1	 w9n11	179641	" 1-[(Benzoylamino)methyl]-1,3-cyclopentadiene"	C13H13NO	555	904	9.66%		 w9n11	179720	" (S)-5-Methylene-1-(1-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one"	C13H13NO	542	867	6.24%		 w9n11	179795	met_696	383942	271454	261605	68024	65379	79014	62626	67634	65985	72383	65482	62858	77293	59462	67077	67820	67219	68807	18.55052886	18.05034822	17.99703059	16.05375622	15.99653969	16.26982068	15.93447411	16.04546106	16.00985048	16.14336328	15.99881077	15.93980875	16.23805014	15.85968037	16.03353055	16.04942316	16.03658146	16.07026772	met696	17.95670996	0.006341295	0.973652677	1.215041886	1.063076998	1.104426902	1.08290296	1.0078799	16.10670553	18.19930256	15.99659522	16.0273276	16.04375369	16.05209078	0	1	1	1	1	4	16.46381397	0.978309495	0.048467697	0	0	1	1	C13H13NO	2.650699457	black	0.609835164	0.328240838	0.488352876	-0.290290545	-0.231800177	-0.534670014	-0.049614565	-0.899620229	0.001605411	-0.952450498	-0.89416719	-0.545326359	-0.912222436	0.05180887	-0.914764625	-0.718686099	0.027601723	-0.380546034
30853	0.727032	72	11807	39.625	105.033966	-1187	 1-Hexyl-4-oxo-4-phenylbutyl Benzoate	C23H28O3	615	896	17.40%		 w9n11	592229	" 1,1-difluoro-3-hydroxymethyl-2,2-dimethylcyclopropane"	C6H10F2O	595	947	7.91%	131262-12-9	 w9n11	43223	 1-Benzoyl-2-t-butyl-5-methoxymethyl-3-methyl-imidazolidin-4-one	C17H24N2O3	591	737	6.68%		 mainlib	81948	met_723	383942	271454	261605	68024	65379	79014	62626	67634	65985	72383	65482	62858	77293	59462	67077	67820	67219	68807	18.55052886	18.05034822	17.99703059	16.05375622	15.99653969	16.26982068	15.93447411	16.04546106	16.00985048	16.14336328	15.99881077	15.93980875	16.23805014	15.85968037	16.03353055	16.04942316	16.03658146	16.07026772	met723	17.95670996	0.006341295	0.973652677	1.215041886	1.063076998	1.104426902	1.08290296	1.0078799	16.10670553	18.19930256	15.99659522	16.0273276	16.04375369	16.05209078	0	1	1	1	1	4	16.46381397	0.978309495	0.048467697	0	0	1	1	C23H28O3	2.650699457	black	-1.418631617	-1.255579027	-1.266897303	0.02025102	-0.853511106	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7111	1	204	11807	39.625	105.033966	-1163	" (1R,2R,1'R)-cis-1-[N-(1'-Phenylethyl)amino]-2-isopropylcyclobutanecarbonitrile"	C16H22N2	632	951	14.40%		 w9n11	302597	" (1S,2S,1'R)-cis-1-[N-(1'-Phenylethyl)amino]-2-isopropylcyclobutanecarbonitrile"	C16H22N2	610	913	5.68%		 w9n11	302598	" 1,2-Diphenylpropanone"	C15H14O	609	937	5.46%		 w9n11	211110	met_92	383942	271454	261605	68024	65379	79014	62626	67634	65985	72383	65482	62858	77293	59462	67077	67820	67219	68807	18.55052886	18.05034822	17.99703059	16.05375622	15.99653969	16.26982068	15.93447411	16.04546106	16.00985048	16.14336328	15.99881077	15.93980875	16.23805014	15.85968037	16.03353055	16.04942316	16.03658146	16.07026772	met92	17.95670996	0.006341295	0.973652677	1.215041886	1.063076998	1.104426902	1.08290296	1.0078799	16.10670553	18.19930256	15.99659522	16.0273276	16.04375369	16.05209078	0	1	1	1	1	4	16.46381397	0.978309495	0.048467697	0	0	1	1	C16H22N2	2.650699457	black	0.335942095	0.544474695	0.644427076	0.92563479	0.370265736	0.502114016	0.45562063	0.366122525	0.41733045	0.374076635	0.398421918	0.424012177	0.346641434	0.390427993	0.593881041	0.569410204	0.590844954	0.622060425
27742	1	30	11637	39.055	73.040031	-454	 Euchrestine-A	C18H19NO2	647	713	88.50%		 w9n11	412913	" (rac)-tert-Butyl-2,3,4,5-tetrahydro-3,3,7-trimethyl-8-(2-methoxycarbonylethyl)-dipyrrin-1-one-9-carboxylate"	C21H32N2O5	562	904	7.96%	133561-63-4	 w9n11	664209	" 1-(2,6-Dichlorophenyl)-3-aldoximido-2(1H)-pyridinethione"	C12H8Cl2N2OS	504	504	1.46%	91540-54-4	 w9n11	458132	met_574	500	500	500	500	500	9135	8083	3004	500	500	5372	7123	7287	500	3690	500	6772	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.15718901	12.98067513	11.5526691	8.965784285	8.965784285	12.39124359	12.79826927	12.83110928	8.965784285	11.8494051	8.965784285	12.72536626	8.965784285	met574	9.731601732	0.136419443	-0.628818037	-1.313702649	-0.285816487	-0.271463582	-0.234473605	-0.603879632	10.36291919	8.965784285	11.16637617	11.38509905	11.21543289	10.21897828	1	0	0	0	1	2	10.59033413	0.978526179	0.184387377	0	0	0	0	C18H19NO2	1.870183869	black	-1.418631617	-0.460963308	-0.031306819	-0.61877702	-0.806696892	-0.838076483	-0.777426544	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.214442901	0.600820356	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
990	1	11	3358	11.278	57.034355	-1230	" 2,3-Dihydro-2-isopropyl-3,3-dimethyl-2-quinoxalinamin-1,4-dioxide"	C13H19N3O2	580	677	28.00%	77236-85-2	 w9n11	320525	" Propanone-1, 3-(4-methylpiperazin-1-yl)-1,2-diphenyl-"	C20H24N2O	548	577	7.48%	53756-76-6	 mainlib	90108	" Propanone-1, 3-(4-methylpiperazin-1-yl)-1,2-diphenyl-"	C20H24N2O	548	577	7.48%	53756-76-6	 w9n11	487556	met_22	1781	1083	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.7984718	10.08081753	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met22	12.01731602	0.061583618	-1.01630962	-1.045143597	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.948357871	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.162299002	0.978551811	0.112955402	0	0	0	0	C13H19N3O2	5.0571338	black	-0.349041231	-0.353488364	-0.266206181	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26051	1	33	14087	47.275002	201.111908	-1176	 1-bromoazupyrene	C16H9Br	427	569	35.30%	109801-98-1	 w9n11	409354	 4-bromoazupyrene	C16H9Br	427	569	35.30%	109801-99-2	 w9n11	409355	" 4-(3,6-Dimethyl-2-methoxyphenyl)-4-methylpent-1-ene"	C15H22O	383	806	7.66%		 w9n11	232077	met_534	1633	718	820	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.67330908	9.487840034	9.6794801	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met534	14.52813853	0.02426195	-1.01630962	-1.043659387	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.946876403	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.162002708	0.978583457	0.061162684	0	0	1	1	C16H9Br	4.254085658	black	0.14591173	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.254553568	-0.058402116	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25459	1	53	14503	48.671001	136.097641	-630	" naphthalo[1,8-e,f]cyclohept-3-en-1-one,-2,2-dimethoxy"	C16H14O3	679	684	49.10%	100343-56-4	 w9n11	336149	" Methyl 5-methyl-4H-thieno[3,2-b]pyrrole-2-carboxylate"	C9H9NO2S	668	814	33.70%		 w9n11	167913	" Methyl 2,4-(p-nitrophenyl)-3-methylbutanoate"	C18H18N2O6	612	770	6.42%		 w9n11	603103	met_493	5816	500	2233	500	852	500	500	500	500	1102	500	500	500	500	500	500	500	500	12.50581155	8.965784285	11.12476754	8.965784285	9.73470962	8.965784285	8.965784285	8.965784285	8.965784285	10.10590851	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met493	5.904761905	0.433942946	-0.944532917	-0.787627631	-0.907767027	-0.909665007	-0.81215224	-0.949746451	9.22209273	10.86545446	8.965784285	9.345825693	8.965784285	8.965784285	0	1	0	1	1	3	9.421726601	0.978811328	0.467124284	0	0	0	0	C16H14O3	2.796277829	black	0.711309794	0.935267756	0.975324168	0.831505595	0.665987413	0.526410519	0.570242269	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.494856271	-0.912222436	-0.902007961	-0.914764625	0.874266069	0.593077279	0.89831749
32469	1	21	4060	13.633	94.04174	205	 Phenol (CAS)	C6H6O	952	963	65.50%	108-95-2	 w9n11	7646	 Phenol (CAS)	C6H6O	945	953	65.50%	108-95-2	 w9n11	7640	 Phenol (CAS)	C6H6O	927	937	65.50%	108-95-2	 w9n11	7641	met_785	312448	269331	250805	163940	179904	207655	218605	243754	201217	444531	227892	274911	193332	183499	206915	223866	193877	201776	18.25325658	18.03902077	17.93620658	17.32280838	17.45686774	17.66382908	17.73796687	17.89506637	17.61839267	18.76192451	17.79799076	18.06860511	17.56072092	17.48541268	17.65867871	17.77227591	17.56478214	17.62239506	met785	16.51948052	0.011221315	1.356728576	1.180981666	1.554943366	1.538497358	1.702744214	1.450266012	17.4811684	18.07616131	17.7504753	18.20950679	17.56827077	17.65315104	0	0	0	0	0	0	17.85151304	0.97925416	0.048467697	0	0	1	1	C6H6O	6.898095797	black	-0.528396992	-0.47094251	-0.452306993	-0.122719205	-0.186447819	-0.996562187	0.891590987	0.977705386	0.894244105	0.402018265	0.931260682	1.041566856	0.550920345	0.650693152	0.742448301	0.20744048	0.299552584	0.479137061
27654	1	4	10216	34.286999	71.084465	137	 6-Bromo-5-methoxyindole	C9H8BrNO	900	900	72.90%		 w9n11	251735	" 8-Acetoxy-2-chloro-5,6,7,8-tetrahydroquinoline"	C11H12ClNO2	862	862	17.50%	130861-72-2	 w9n11	252052	" 1,2-Bis(2,4-dichlorophenyl)-1-(1-imidazolyl)ethane"	C17H12Cl4N2	802	802	3.09%		 w9n11	650068	met_572	500	3918	11000	1395	850	743	723	500	500	500	500	7539	20472	500	500	500	500	500	8.965784285	11.93590168	13.4252159	10.44604941	9.731319031	9.537218401	9.497851837	8.965784285	8.965784285	8.965784285	8.965784285	12.88015746	14.32136443	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met572	5.558441558	0.47442158	-0.754516798	-0.636967248	-0.857226756	-0.40531741	-0.544058262	-0.949746451	9.904862279	11.44230062	9.143140135	10.27057534	10.75097767	8.965784285	0	1	0	0	1	2	10.11455561	0.979268162	0.50867754	0	0	0	0	C9H8BrNO	2.073219211	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.12282557	0.514033987	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24625	0.995348	19	14172	47.560001	189.129471	-295	" 7-(2'-aminobenzoyl)-8-hydroxy-3-methoxy-1,2-dihydronaphthalene"	C18H17NO3	618	688	92.90%	125836-27-3	 w9n11	451579	" 3-(3',3'-Bis(ethylsulfanyl)-2'-trifluoromethylallyl)thiophene-2-carboxylic acid"	C13H15F3O2S3	491	547	4.05%		 w9n11	598382	" tert-Butyl (2E)-5-[(2S)-4-methyl-2-(1,1,2,2-tetramethyl-1-silapropoxy)pentanoyloxy]-(5S,6R)-6-methylocta-2,7-dienoate"	C25H46O5Si	407	764	0.38%		 w9n11	737784	met_481	2263	500	500	500	500	500	500	500	500	776	500	500	500	500	500	500	500	500	11.14402087	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.599912842	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met481	10.61471861	0.10103922	-1.01630962	-1.112693585	-0.907767027	-0.909665007	-0.860164501	-0.949746451	8.965784285	9.691863146	8.965784285	9.177160471	8.965784285	8.965784285	0	0	0	0	0	0	9.153275294	0.979516511	0.149831073	0	0	0	0	C18H17NO3	3.976649853	black	-1.418631617	-1.255579027	-1.266897303	-0.081822617	0.054378905	0.255347343	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28192	1	35	15312	51.385002	152.062363	-546	 Benzyl[1-ethyl-3-(4-methanesulfonylphenyl)-1-methylprop-2-ynyl]amine	C20H23NO2S	538	815	86.60%		 w9n11	567671	" 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1?,4a?,10a?)]-"	 C21H30O2	442	578	6.90%	1235-74-1	 w9n11	503760	" 5-(1-Chlorodifluoromethyl)-7H-thiazolo[3,2-a]pyrimidin-7-one"	C7H3ClF2N2OS	419	547	2.52%		 w9n11	281158	met_590	500	3313	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.69392249	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met590	9.108225108	0.16758243	-1.01630962	-1.07041019	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.875163686	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.147660165	0.98011777	0.197886007	0	0	0	0	C20H23NO2S	2.959275218	black	0.924673268	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
1037	1	20	1726	5.802	57.033562	-219	" (S)-4-Methyl-5-phenyl-2-[1-isopropyl-3-(N-phenylsulfonylamino)propyl]-4,5-dihydrooxazoline"	C22H28N2O3S	738	907	90.90%		 w9n11	676299	" Phenol, 3-methyl-4-nitro- (CAS)"	C7H7NO3	622	764	5.31%	2581-34-2	 w9n11	72750	" (S)-4-Ethyl-2-[1-allyl-11-(N-phenylsulfonylamino)undecyl]-4,5-dihydrooxazoline"	C25H40N2O3S	583	716	1.25%		 w9n11	732862	met_25	3307	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.69130733	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met25	9.108225108	0.16758243	-1.01630962	-1.062189641	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.874291967	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.147485821	0.980136451	0.197886007	0	0	0	0	C22H28N2O3S	9.829983109	black	-1.418631617	-1.255579027	-1.266897303	-0.3839055	-1.021077498	-0.996562187	-0.300408679	-0.899620229	-0.432506624	-0.952450498	-0.429125474	-0.91438692	-0.912222436	-0.902007961	-0.432746193	-0.365289957	-0.944790729	-0.967098111
463	1	15	1821	6.121	55.046803	-377	 5-Chloroheptylacetate	C9H15ClO2	776	879	64.20%		 w9n11	154364	 1-methoxy-2-borolen	C5H9BO	732	922	13.90%	102618-37-1	 w9n11	8110	 4-Chloroheptylacetate	C9H15ClO2	724	789	10.40%		 w9n11	154363	met_12	500	500	3260	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	11.67065625	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met12	9.108225108	0.16758243	-1.01630962	-1.063886503	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.867408273	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.146109082	0.980283988	0.197886007	0	0	0	0	C9H15ClO2	8.993106192	black	1.012389602	0.828177571	0.882560684	0.996474577	0.968734426	1.024357684	1.007577305	0.981783513	0.922293543	1.178196069	1.036688481	0.947707373	1.124168903	1.063805902	1.016687529	1.195604673	1.121742969	1.08567299
47351	1	10	3441	11.556	289.000763	141	 3-Iodo-5-(5-methyl-2-thienyl)pyrrole	C9H8INS	950	950	41.30%		 w9n11	433978	 4-(Trimethylsilyl)thianthrene 5-oxide	C15H16OS2Si	948	948	38.10%		 w9n11	475429	" 3-O-Acetyl-5,6-O,S-carbonyl-1,2-isopropylidene-5(S)-thio-?L-idofuranose"	C12H16O7S	902	902	8.05%		 w9n11	474645	met_1047	4930	3055	3547	2630	2434	2457	2092	2199	1916	4642	2492	4287	2195	2562	2365	2880	3008	3748	12.26737193	11.57695666	11.79238361	11.36084708	11.24911345	11.26268214	11.03066714	11.10263189	10.90388185	12.18053081	11.28308835	12.0657527	11.10000522	11.32305476	11.20762447	11.4918531	11.55458885	11.87190524	met1047	15.61904762	0.015951519	-0.368341084	-0.515109837	-0.333925107	-0.270792067	-0.102550353	-0.211284784	11.29088089	11.87890407	11.01239362	11.84312395	11.21022815	11.63944906	0	1	0	1	0	2	11.51681977	0.980381834	0.048984269	0	0	1	1	C9H8INS	25.00871954	black	-0.504613766	-0.556994311	-0.483721434	-0.363846228	-0.381653235	-0.359523788	-0.340627306	-0.303434785	-0.35771323	-0.037340395	-0.249894922	-0.020415742	-0.309268597	-0.227852119	-0.275255486	-0.235879109	-0.230311082	-0.16766416
25432	1	81	14055	47.167	51.022842	-176	" 8-Nitro-4-(4-methylphenyl)-1H-1,5-benzodiazepin-2(3H)-one"	C16H13N3O3	709	920	26.80%		 w9n11	451159	" 7-Methyl-4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2(3H)-one"	C16H13N3O3	708	919	25.80%		 w9n11	451160	" 7-acetaminopyrrolo[3,4-c]pyridine-1,3-dione"	C16H13N3O3	704	914	21.80%	114362-23-1	 w9n11	451124	met_492	3214	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.65015421	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met492	9.108225108	0.16758243	-1.01630962	-1.065987277	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.860574261	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.14474228	0.980430504	0.197886007	0	0	0	0	C16H13N3O3	1.081748723	black	1.27092875	-1.255579027	-1.266897303	-1.031289174	0.047667008	-0.996562187	-0.929047357	0.068558666	0.045840698	0.552766067	0.000567358	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.408032646	-0.967098111
7563	1	16	6307	21.171999	85.059914	-714	" (-)-trans-(1R,2R)-2-Chloroindan-1-ol"	C9H9ClO	567	574	71.20%		 w9n11	103160	 n-Dodecane from 1-Dodeccene	C12H26	513	513	14.00%		 w9n11	110486	 (E)-2-Methyl-5-(2exo-methyl-3-methylidene-bicyclo[2.2.1]hept-2-yl)-2-pentenyl acetate	C17H26O2	509	731	11.80%	73838-33-2	 w9n11	359182	met_105	1134	704	705	500	500	500	500	661	529	500	500	510	500	500	500	500	500	500	10.14720492	9.459431619	9.461479447	8.965784285	8.965784285	8.965784285	8.965784285	9.368506462	9.047123912	8.965784285	8.965784285	8.994353437	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met105	15.8961039	0.014322618	-1.01630962	-1.114876117	-0.862802253	-0.909665007	-0.917588605	-0.949746451	8.965784285	9.689371997	9.127138219	8.975307335	8.965784285	8.965784285	0	0	0	0	0	0	9.144677224	0.980437479	0.048467697	0	0	1	1	C9H9ClO	4.017566504	black	-1.091564863	-1.123510196	-1.129553292	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.787259806	-0.872099596	-0.952450498	-0.89416719	-0.906148127	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
41248	1	12	6290	21.115	175.03653	-151	 3-[1-Hydroxy-1-(4-trifluoromethylphenyl)methyl]-3-buten-2-one	C12H11F3O2	812	865	57.80%		 w9n11	305718	" 3-ISOPROPYLIDENE-4-METHYL-1,2-BIS(TRIFLUOROMETHYL)CYCLOBUTENE"	C10H10F6	798	849	36.20%	68930-27-8	 w9n11	305184	" 1-(2-Amino-5-hydroxy-1H-indole-3-yl)-2,2,2-trifluoromethanone"	C10H7F3N2O2	714	876	3.40%		 w9n11	305147	met_913	16203	13911	13286	8419	8921	9580	8595	9217	9199	38359	8548	10103	7638	7476	7223	13424	8377	8716	13.98397333	13.76393851	13.6976192	13.03943317	13.12298972	13.22580994	13.06928192	13.17008154	13.16726132	15.22727749	13.06137119	13.30249613	12.8989792	12.86805085	12.81838246	13.712527	13.03221796	13.08945048	met913	15.2034632	0.018731909	0.143995004	0.014295402	0.261005712	0.199068081	0.47023306	0.241849765	13.12941094	13.81517701	13.13554159	13.86371494	12.86180417	13.27806515	0	0	0	1	0	1	13.39086057	0.980475517	0.0520651	0	0	1	1	C12H11F3O2	8.289677007	black	1.361150747	1.366223734	1.521527158	1.601534487	1.582912904	1.631338183	1.876001917	1.787431498	1.702464509	1.69321862	1.713941159	1.798048946	1.862795352	1.790298559	1.705126526	1.753757002	1.744312365	1.720377323
4982	0.991876	31	14934	50.117001	76.030342	-163	" 1,1-Dicarbmethoxy-3-hexyl-4-vinylcyclopentane"	C17H28O4	659	788	98.00%		 w9n11	454332	 Dimethyl 2-(2-Oxocycloheptyl)methylmaleate	C14H20O5	429	568	0.98%		 w9n11	375070	 AERVINE	C14H8N2O2	389	629	0.22%		 w9n11	283133	met_63	500	3163	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.62707784	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met63	9.108225108	0.16758243	-1.01630962	-1.076371324	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.852882137	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.143203855	0.98059547	0.197886007	0	0	0	0	C17H28O4	1.517056897	black	-0.592523593	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.747291332	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
11209	1	19	3489	11.717	84.971375	-223	 2-[1'-(p-Trifluoromethylphenyl)-1-(anisolyl)methylene)]-benzofuranone	C23H15F3O3	815	815	44.90%		 w9n11	670006	" 2,9-bis(2',6'-dihydroxyphenyl)-1,10-phenanthroline"	C24H16N2O4	812	812	39.70%	124318-73-6	 w9n11	670219	" 2-Amino-4-(4-bromophenyl)-(5H)-[1]benzothiopyrano[4,3-b]pyrimidine-3-carbonitrile"	C19H12BrN3S	756	756	7.56%		 w9n11	665427	met_182	8021	2420	2844	1601	1421	500	899	1101	1080	1742	1203	500	1169	500	968	500	500	1700	12.9695664	11.24079133	11.47370575	10.64475759	10.47269084	8.965784285	9.812177306	10.10459875	10.0768156	10.76652891	10.23242093	8.965784285	10.19105921	8.965784285	9.918863237	8.965784285	8.965784285	10.73131903	met182	7.238095238	0.299388583	-0.719682395	-0.50972215	-0.618860767	-0.703652624	-0.632081904	-0.787854999	10.02774424	11.89468783	9.997863885	9.988244707	9.691902245	9.554295867	0	1	1	1	1	4	10.22539891	0.980670224	0.330485971	0	0	0	0	C23H15F3O3	7.251973628	black	-1.418631617	-1.255579027	-1.266897303	-0.079555029	-0.01849236	0.115270284	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25689	1	31	15979	53.622997	197.225327	-270	" 1-Bromo-4-(1,1-dimethylbutyl)benzene"	C12H17Br	738	777	46.30%		 w9n11	294649	" 1-Bromo-4-(1,1-dimethylhexyl)benzene"	C14H21Br	713	751	14.10%		 w9n11	375148	" 1-Bromo-4-(1,1-dimethylpentyl)benzene"	C13H19Br	713	750	14.10%		 w9n11	334760	met_505	500	500	3123	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	11.60871685	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met505	9.108225108	0.16758243	-1.01630962	-1.069607092	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.846761808	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.141979789	0.980726767	0.197886007	0	0	0	0	C12H17Br	3.677998956	black	0.876155675	0.838327751	0.841392466	-1.031289174	-1.021077498	0.100433104	0.415631489	0.380332225	0.328085192	0.474656798	0.286743145	0.145582474	0.208935084	0.190495904	0.240088243	0.395695988	0.267361429	0.332287959
13683	1	16	5905	19.823	68.056694	-1647	" 3,3'4,4'-Tetramethoxyazoxybenzene"	C16H18N2O5	539	717	20.70%		 w9n11	512284	" 2,5-Dimethyl-1-propylpyrrole"	C9H15N	523	730	11.90%	20282-39-7	 w9n11	46104	" 2,5-Dimethyl-1-propylpyrrole"	C9H15N	522	730	11.90%	20282-39-7	 mainlib	85286	met_226	500	3073	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.58543205	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met226	9.991341991	0.125017101	-1.01630962	-1.080085251	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.839000207	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.140427469	0.980893324	0.172855277	0	0	0	0	C16H18N2O5	3.433218685	black	0.008516578	-0.068029939	-0.139862264	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
36394	1	20	1709	5.745	91.054314	105	" Benzene, methyl- (CAS)"	C7H8	984	984	28.50%	108-88-3	 w9n11	7220	" 1-BENZYLOXYMETHYL-1-HYDROXYMETHYL-2,5-CYCLOHEXADIENE"	C15H18O2	968	983	16.40%	74269-63-9	 w9n11	267289	" Tricyclo[4.1.0.0(2,7)]hept-3-ene (CAS)"	C7H8	965	979	14.50%	35618-58-7	 w9n11	7248	met_835	294302	253003	270556	195712	228875	225402	248157	269396	288195	251284	256620	291627	264416	250059	279988	311450	294253	305562	18.16693782	17.94879497	18.04556771	17.57837269	17.80420036	17.78214079	17.92089363	18.0393689	18.13668578	17.93895929	17.96927409	18.15376477	18.01244995	17.93190901	18.09500547	18.24864105	18.1666976	18.22110561	met835	17.6969697	0.007035831	1.42382852	1.175070233	1.633601266	1.665091218	1.648715669	1.604633301	17.72157128	18.05376683	18.0323161	18.02066605	18.01312148	18.21214809	0	0	0	0	0	0	18.06640371	0.980913056	0.048467697	0	0	1	1	C7H8	15.84931488	black	-0.7154456	-0.742340103	-1.266897303	-0.394983542	-0.34608477	-0.01234451	0.221566793	0.306529629	0.263191953	0.155723862	0.381709401	1.066182126	0.174902361	0.120841694	0.390427184	0.631619367	0.594414027	0.366408983
47383	1	16	2363	7.939	80.049568	165	 N-2-(cis-Pent-3-enyl)-N-(3-methylthioprop-2-ynyl)-4-methylbenzenesulfonamide	C16H21NO2S2	905	905	33.90%		 w9n11	524670	" (-)-TETRAHYDRO-3-OXO-2-PHENYL-7A H-THIAZOLO(2,3-B)OXAZOLE-5-CARBOXYLICACID ETHYL ESTER"	C14H15NO4S	904	904	32.60%	60664-16-6	 w9n11	445293	" Dimethyl exo-8-cyano-3-hydroxy-4,4-dimethyl-cis-bicyclo[3.3.0]oct-2-ene-1,2-dicarboxylate"	C15H19NO5	831	831	4.43%	76679-89-5	 w9n11	445531	met_1049	53092	27779	43995	13156	14525	8469	12474	11634	11633	9116	8672	10549	8723	6052	10179	21504	11379	14215	15.69620687	14.76170705	15.42505195	13.68343329	13.82625054	13.04797591	13.60663654	13.50605959	13.50593558	13.15418521	13.08214904	13.36481862	13.09060867	12.56319627	13.31330822	14.39231742	13.47408616	13.79512648	met1049	10.3030303	0.112457223	0.25302368	0.420823308	0.374569251	0.235113464	0.281440634	0.410131494	13.51921992	15.29432196	13.5395439	13.20038429	12.98903772	13.88717669	0	0	1	1	0	2	13.78209291	0.980926482	0.161248187	0	0	0	0	C16H21NO2S2	10.08307948	black	0.444631469	0.29504363	0.522794824	0.28339934	0.340049098	0.135622603	0.393434701	0.367127124	0.363145929	0.239820176	0.25029188	0.354209846	0.25311085	0.126815983	0.325413558	0.569559275	0.299447623	0.361387583
47742	1	138	11680	39.198997	73.045876	-918	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	692	750	45.50%	541-01-5	 replib	29913	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	692	750	45.50%	541-01-5	 w9n11	782552	" Heptasiloxane, hexadecamethyl- (CAS)"	C16H48O6Si7	691	749	45.50%	541-01-5	 w9n11	782553	met_1069	71457	68067	63792	27781	26486	29176	29845	23772	29958	33922	29732	19711	30487	29725	32421	28888	28880	27606	16.12478773	16.05466791	15.96108789	14.76181091	14.69294236	14.83249448	14.86520163	14.53697567	14.87065369	15.04993361	14.85972889	14.26671335	14.89590657	14.85938919	14.98464097	14.8181827	14.81778312	14.75269424	met1069	13.28138528	0.03877889	0.599075817	0.62518502	0.716019144	0.782940619	0.712756492	0.660970855	14.76241592	16.04684784	14.75761033	14.72545862	14.91331224	14.79622002	0	1	1	0	0	2	15.04788981	0.981028975	0.079765307	0	0	1	1	C16H48O6Si7	1.863462884	black	0.563280615	0.640958247	0.671316197	0.583915691	0.582757764	0.630553995	0.752082134	0.654755104	0.741220195	0.779464127	0.744506436	0.614298912	0.763138316	0.783504253	0.802179287	0.687819045	0.6702922	0.62480132
44936	1	13	7271	24.406	192.980469	237	" 2,4-Dimethyl-6-(phenylamino)-1H,2H-phthalazino[2',1':3,4]pyrimido[4,5-d]pyrimidine-1,3-(2H,4H)-dione"	C21H18N6O2	935	935	81.00%		 w9n11	654272	 2-Benzyl-3-phenyl-4-anilinoquinoline	C28H22N2	876	876	14.60%	19723-53-6	 w9n11	655730	 1-[(4'?)-3'-Ethylenedioxy-18'-norkaur-15'-en-17'-yl]pyrrolidine	C25H39NO2	789	789	1.29%	76844-06-9	 w9n11	653316	met_983	3910	2736	3527	2442	1881	4759	4157	3292	2853	3254	2787	2572	4936	1889	2199	3846	4475	4010	11.93295289	11.41785251	11.78422586	11.25384748	10.87728413	12.21644274	12.02132703	11.68474862	11.47826403	11.66799854	11.44449729	11.32867493	12.26912668	10.88340699	11.10263189	11.90914305	12.12767197	11.96938652	met983	11.4978355	0.074156079	-0.3248152	-0.560912411	-0.13264529	-0.212588195	-0.2070772	-0.11099864	11.44919145	11.71167709	11.72811323	11.48039025	11.41838852	12.00206718	0	0	0	1	0	1	11.66812725	0.981236423	0.127191755	0	0	0	0	C21H18N6O2	7.907091248	black	0.466805853	0.365440486	0.713956367	0.557355365	0.578618095	0.857570843	0.797769852	0.818784197	0.823553695	0.739266524	0.792953482	0.830360775	0.796852273	0.672076762	0.585499686	0.788871835	0.799110222	0.706462479
15529	1	76	9615	32.271	147.032578	-1014	" 1H-Isoindole-1,3(2H)-dione (CAS)"	C8H5NO2	573	762	27.30%	85-41-6	 w9n11	61547	" 1H-Isoindole-1,3(2H)-dione (CAS)"	C8H5NO2	562	726	27.30%	85-41-6	 w9n11	61551	 o-Cyanobenzoic acid	C8H5NO2	561	749	18.20%	3839-22-3	 w9n11	61566	met_254	43499	28213	26367	22648	18199	13322	26997	19961	19280	37580	21116	13828	16878	22379	20074	17423	12314	13694	15.40869461	14.78407246	14.68644581	14.46709603	14.15157156	13.70152307	14.72051148	14.28489638	14.23481743	15.19767745	14.36604895	13.75530489	14.04285634	14.44985795	14.2930405	14.08870544	13.58801185	13.7412563	met254	12.96969697	0.043519693	0.416606803	0.328069946	0.620115447	0.597804083	0.631863242	0.38756893	14.10673022	14.95973763	14.41340843	14.4396771	14.26191826	13.8059912	0	0	0	0	1	1	14.37614652	0.981259491	0.086879093	0	0	1	1	C8H5NO2	4.556182889	black	-0.211227878	-0.177363036	-0.372661021	0.11276522	-1.021077498	0.095919462	-0.929047357	0.273038948	-0.894633495	0.051423214	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.001607912	-0.944790729	-0.967098111
25690	1	19	16082	53.968002	197.225067	-278	" p-(1,2-Dihydroxy-2-propylphenyl)cyclohexane"	C15H22O2	648	648	76.20%		 w9n11	278422	" 4-[2-(2-hydroxyethylamino)ethyloxy]-5,6-dihydrobenzo[h]quinazoline"	C16H19N3O2	597	714	15.40%	107096-37-7	 w9n11	424134	" 2-(2',5'-Difluorophenyl)-N-methylaniline"	C13H11F2N	578	655	7.46%	73006-72-1	 w9n11	233815	met_506	500	500	2897	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	11.50034397	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met506	9.108225108	0.16758243	-1.01630962	-1.079616178	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.810637513	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.13475493	0.981502443	0.197886007	0	0	0	0	C15H22O2	3.654481539	black	-1.418631617	-1.255579027	-0.030508152	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23248	1	21	7778	26.107	171.951111	-216	 (S)-1-(2-Cyanoethyl)-5-(ethoxydimethylsilyloxymethyl)pyrrolidin-2-one	C12H22N2O3Si	660	971	79.50%		 w9n11	380091	" 3-Cyano-3,4-dihydro-2H-benzo[f]chromen-4-ol"	C14H11NO2	623	915	19.30%		 w9n11	252869	 4-Bromophenol tert-butyl ether	C10H13BrO	452	937	0.41%		 w9n11	259704	met_441	1345	810	664	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.39339046	9.661778098	9.375039431	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met441	15.51515152	0.016607011	-1.01630962	-1.082096329	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.810069329	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.134641294	0.981514654	0.049713917	0	0	1	1	C12H22N2O3Si	6.586398705	black	-0.603890398	-0.501432754	-0.537823418	-0.277263735	-0.37343797	-0.228256176	-0.226106926	-0.899620229	-0.060543023	-0.952450498	-0.89416719	0.526031958	0.643142176	-0.130726013	-0.914764625	-0.022886609	-0.944790729	0.100532922
5156	0.999593	29	15774	52.935001	76.031021	-1275	 1-(4-Acetylphenyl)-2-fluoro-2-propen-1-one	C11H9FO2	529	615	43.50%		 w9n11	159433	 (S)-N-[(1S)-1-(2-Pyridyl)ethyl]valinol	C12H20N2O	517	623	28.90%		 w9n11	204164	" 2,4-Dimethyl-8-azabicyclo[4.3.0]nona-2,4-diene-7,9-dione"	C10H11NO2	486	679	7.89%		 w9n11	123504	met_65	500	2863	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.48331195	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met65	9.108225108	0.16758243	-1.01630962	-1.089192213	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.804960175	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.133619463	0.981624461	0.197886007	0	0	0	0	C11H9FO2	1.43630905	black	0.378505547	0.206438341	0.220394718	0.397766489	0.314354669	0.278616734	0.423854743	0.402384002	0.382232079	0.767923338	0.503810681	0.263231332	0.476820104	0.369690512	0.368592104	0.578075321	0.45141246	0.406991514
31089	1	17	766	2.581	155.01564	242	 [(Trimethylsilyl)oxy]-difluoro(methyl)silane	C4H12F2OSi2	914	921	68.90%		 w9n11	107119	 2-bromo-1-(naphthalen-2-yl)-2-phenylethanone	C18H13BrO	816	875	5.31%	113488-00-9	 w9n11	527179	" 2,4-D2-1-NAPHTHYL-ISOCYANIDE"	C11H5D2N	801	859	3.22%	20944-83-6	 w9n11	73623	met_735	37797	44618	42765	29601	28338	34108	35901	36692	36790	43666	27033	28732	52898	55835	54501	25670	23791	29258	15.20598411	15.44533823	15.38414292	14.85335829	14.79045032	15.05782254	15.13173641	15.16317792	15.16702606	15.41422276	14.722434	14.8103708	15.69092556	15.76888213	15.73399508	14.64779568	14.53812829	14.83654353	met735	18.97835498	0.004200345	0.63751322	0.432772469	0.826942639	1.015765185	0.786858922	0.627160545	14.90054372	15.34515509	15.15398013	14.98234252	15.73126759	14.67415583	0	0	0	0	1	1	15.17738023	0.981759928	0.048467697	0	0	1	1	C4H12F2OSi2	60.06030221	black	-1.418631617	-1.255579027	-1.266897303	0.235556322	0.174507783	0.140832854	0.958316658	0.97425213	0.972897092	0.448621613	1.014094135	1.106857512	0.524904777	0.719325798	0.809862996	0.414374946	0.498556546	0.710120145
13755	0.778369	73	9549	32.049	73.030807	-1296	 Dodecanoic acid (CAS)	C12H24O2	600	623	22.00%	143-07-7	 w9n11	182166	 Decanoic acid (CAS)	C10H20O2	591	621	16.00%	334-48-5	 w9n11	113559	 Dodecanoic acid	C12H24O2	590	624	22.00%	143-07-7	 replib	9634	met_231	82798	45666	35228	6965	5192	3499	4930	3417	2773	5552	1746	4581	2943	1547	3569	4644	4045	4055	16.3373083	15.47883281	15.10443495	12.76590764	12.34207467	11.77272695	12.26737193	11.73851453	11.4372319	12.43879185	10.76983784	12.16144685	11.52307183	10.59525748	11.80130419	12.18115226	11.98192399	11.9854862	met231	9.004329004	0.173334757	-0.088645308	0.514325573	-0.108062704	-0.243880625	-0.116411803	-0.097752274	12.29356975	15.64019202	11.81437279	11.79002551	11.3065445	12.04952081	0	1	1	1	1	4	12.52013113	0.981904233	0.203129596	0	0	0	0	C12H24O2	2.278723424	black	-0.369475708	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
5744	1	5	2589	8.697	78.973412	-148	" 5-Cyano-6-methyl-3-oxa-2-azatetracyclo[7.3.1.1(7,11).0(2,6)]tetradec-4-ene"	C14H18N2O	739	810	90.30%		 w9n11	267093	 N-Methyl-N-[1-(N'-n-butylcarbamyl)-2-methylpropyl]formamide	C11H22N2O2	589	645	2.52%		 w9n11	219992	 3-Acetyl-3-(methoxymethoxymethyl)-2-thiabicyclo[2.2.2]oct-5-en-2-one	C12H18O4S	587	643	2.33%		 w9n11	345788	met_69	500	500	500	500	500	500	500	500	500	500	500	500	500	500	2757	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.42888355	8.965784285	8.965784285	8.965784285	met69	15.93073593	0.014130604	-1.01630962	-1.313702649	-0.907767027	-0.675456446	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	9.786817374	8.965784285	0	0	0	0	0	0	9.129990902	0.982014591	0.048467697	0	0	1	1	C14H18N2O	9.080534897	black	-1.418631617	0.954105538	-1.266897303	-1.031289174	-1.021077498	0.566499027	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	0.599963552	-0.937350513	-0.944790729	-0.967098111
38176	1	12	4144	13.915	103.041702	146	 Benzonitrile (CAS)	C7H5N	962	964	24.50%	100-47-0	 w9n11	13130	" Benzene, isocyano- (CAS)"	C7H5N	959	974	21.70%	931-54-4	 w9n11	13136	 3-Ethynylpyridine	C7H5N	959	973	21.70%		 w9n11	13143	met_864	78997	56960	50705	31967	50851	41140	62190	68580	52515	77135	42307	25732	64333	48334	54857	31614	29535	35114	16.26951025	15.79766153	15.6298404	14.96429574	15.63398852	15.32825417	15.924395	16.06550028	15.68044194	16.23509801	15.36860877	14.65127597	15.97327135	15.56075077	15.74338811	14.94827597	14.85013799	15.09975873	met864	15.72294372	0.015320875	0.7515611	0.585027246	1.033564064	1.023406343	0.909340373	0.707813592	15.30884615	15.89900406	15.89011241	15.41832758	15.75913674	14.96605756	0	0	0	0	1	1	15.58652767	0.982184517	0.048467697	0	0	1	1	C7H5N	7.405080992	black	-0.566532524	-0.197486819	-0.252449754	-0.568965053	-0.078234404	0.145515474	0.275887835	-0.218588897	-0.370429358	-0.752305774	-0.078450853	-0.544983794	-0.142955829	-0.256180314	-0.514311779	-0.937350513	0.267740528	0.127550923
1033	1	12	1409	4.738	97.100914	-394	 C-2-HYDROXY-C-6-T-BUTYLCYCLOHEXAN-?-1-YL ACETATE	C12H22O3	721	835	35.20%	64207-27-8	 w9n11	220359	 1-Acetyl-2-(propanoyl)ethylene	C7H10O2	656	726	5.66%		 w9n11	31053	 1-Acetyl-2-(butanoyl)ethylene	C8H12O2	652	747	4.78%		 w9n11	50444	met_24	13990	8384	500	500	7582	6442	8703	9536	13683	500	5065	7075	8412	7596	7970	500	500	500	13.77210834	13.033423	8.965784285	8.965784285	12.88836274	12.65329295	13.08729708	13.21916852	13.74009696	8.965784285	12.30634655	12.78851443	13.03823313	12.89102419	12.96036401	8.965784285	8.965784285	8.965784285	met24	14.85714286	0.021397402	-0.309242713	-0.507424306	0.320180519	0.227872591	-0.243279187	-0.949746451	11.50247999	11.92377188	13.34885419	11.35354842	12.96320711	8.965784285	0	0	1	0	1	2	11.71103318	0.982191735	0.05535748	0	0	1	1	C12H22O3	20.49407218	black	-0.488186402	-0.376296448	-0.114105832	-0.492241333	-0.529997498	-0.395095193	-0.929047357	-0.721660813	-0.894633495	-0.952450498	-0.632514563	-0.639107732	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.515674702	-0.539654781
47816	1	5	4456	14.962	348.967377	-107	" 9,11-Dimethyl-7-phenyliminopyrimido[4',5':4,5]pyrimido[6,1-a]azepine-10,12(9H,11H)-dione"	C19H21N5O2	927	927	45.20%		 w9n11	589072	" 2-[6-[2-(Trimethylsilyl)ethynyl]-2-pyridyl]-3-(trimethylsilyl)-6,7-dihydro-5H-cyclopenta[b]pyridine"	C21H28N2Si2	905	905	17.90%		 w9n11	615621	" (5R,6R)-6-tert-Butyldiphenylsiloxyspiro[4.5]decane-1-one"	C26H34O2Si	897	991	13.30%		 w9n11	685563	met_1077	4125	4242	5738	4711	3953	4418	4548	4420	3826	2636	4815	4972	4851	3716	3855	9461	11064	10064	12.0101784	12.05052891	12.48633225	12.20181762	11.94873224	12.1091777	12.15101654	12.10983065	11.90162116	11.36413466	12.23332008	12.27961058	12.24406646	11.85953479	11.91251514	13.20777696	13.43358544	13.29691621	met1077	17.41991342	0.007857791	-0.146657158	-0.432519551	-0.041698457	-0.044884586	-0.07139475	0.251075823	12.08657585	12.18234652	12.05415612	11.95902177	12.00537213	13.31275954	0	1	1	1	0	3	12.30273122	0.982430295	0.048467697	0	0	1	1	C19H21N5O2	23.3235782	black	-0.575815715	-0.430296307	-0.291446631	-0.129489179	-0.185731756	-0.124750538	-0.021366554	-0.022423991	-0.081304825	-0.269735814	0.014294815	0.04125675	0.013948228	-0.074424183	-0.074177803	0.240620786	0.288269902	0.224336782
47092	1	16	5349	17.958	270.973877	-331	 N-Ethyl-4-trimethylsilylmethylbenzenesulfonamide	C12H21NO2SSi	842	878	19.60%		 w9n11	383814	" 1-Acetyl-5,6-dihydro-8,9-dimethoxypyrrolo[2,1-a]isoquinoline"	C16H17NO3	835	835	15.00%		 w9n11	384778	" 10-Hydroxy-5-trimethylsilyl-8,8a,9,10-tetrahydrophenanthrene-6(7H)-one"	C17H22O2Si	826	826	10.90%		 w9n11	427573	met_1034	7435	6950	7359	4158	3822	9813	5667	4999	5436	4772	6259	4914	9782	5182	4973	6184	8748	7878	12.86011703	12.76279726	12.84529402	12.02167404	11.90011206	13.26047854	12.46836949	12.28742381	12.40832974	12.22037833	12.61171646	12.26268214	13.25591375	12.3392933	12.27990072	12.5943246	13.09473751	12.9436137	met1034	11.25541126	0.080796196	-0.061492778	-0.257414403	0.051754661	0.131072407	0.043292203	0.130723127	12.39408822	12.8227361	12.38804101	12.36492564	12.62503592	12.8775586	0	1	1	0	0	2	12.61565946	0.982436809	0.135577518	0	0	0	0	C12H21NO2SSi	15.08931267	black	-0.340517077	-0.239738307	-0.191987826	-0.179690601	-0.199347366	0.194559632	0.069068038	0.027124913	0.059071032	-0.025997395	0.119499089	0.036374915	0.299812355	0.062781966	0.030622901	0.070269414	0.194751852	0.127148116
11706	1	9	14073	47.228001	177.056183	-109	" 6-(2-Methyl-6,6-dimethylcyclohex-1-en-1-yl)-3-methylhex-1-ene-5-yne-3-ol"	C16H24O	817	817	58.10%		 w9n11	273201	 Methyl 4-[(trimethylsilyl)carbonyl]-benzoate	C12H16O3Si	805	805	38.70%		 w9n11	282383	 Methyl 3-[(trimethylsilyl)carbonyl]-benzoate	C12H16O3Si	691	691	2.35%		 w9n11	282384	met_194	500	500	500	500	500	500	500	500	500	2608	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.34872815	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met194	16.69264069	0.010481752	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.69422518	-0.949746451	8.965784285	8.965784285	8.965784285	9.760098908	8.965784285	8.965784285	0	0	0	0	0	0	9.124647209	0.982589691	0.048467697	0	0	1	1	C16H24O	3.748966275	black	-0.579023752	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	2.776204674	2.889126272	-0.912222436	-0.902007961	2.858898863	2.702249112	2.684034336	2.218212632
63	1	22	609	2.054	80.99688	-454	" (1RS,4RS,5RS)-4-Bromo-6-oxabicyclo[3.2.1]octane-7-one"	C7H9BrO2	845	999	7.69%		 w9n11	190111	 Methyl (2-chloro-2-cyanoethyl)-1-cyclopentanecarboxylate	C10H14ClNO2	839	992	6.04%		 w9n11	222456	 1-Bromotetradec-4-yne	C14H25Br	834	986	4.87%		 w9n11	386689	met_3	241038	155056	168261	182279	167559	155184	136886	123722	113939	190542	177143	352492	162056	150018	145015	592364	431807	432926	17.87890108	17.24242983	17.3603413	17.47578884	17.35430965	17.24362029	17.06261538	16.91674253	16.79790212	17.53974951	17.43455493	18.42723099	17.30613291	17.19477609	17.14584261	19.17612444	18.72002711	18.72376092	met3	18.16450216	0.005833981	1.322517769	1.022211093	1.324039786	1.438051804	1.587568043	1.787480493	17.35790626	17.49389074	16.92575335	17.80051181	17.21558387	18.87330416	0	1	0	1	0	2	17.66180878	0.982793239	0.048467697	0	0	1	1	C7H9BrO2	39.43372931	black	1.501021557	1.52269877	1.581856423	1.118098981	1.006021293	0.936670342	1.054457253	0.98500907	0.956671154	1.097617615	0.963007962	0.816702812	0.900787391	0.960433009	0.951679428	1.016221341	0.977957743	0.94247279
24294	1	143	12671	42.523998	115.069168	-589	" (3R*,4S*)-4-Acetoxy-2-methyl-3-(4'-phenyl-1',2',4'-triazolidine-3',5'-dion-1'-yl)-1-octene"	C19H25N3O4	552	907	41.60%		 w9n11	605675	" (3R*,4S*)-4-Acetoxy-2,5,5-trimethyl-3-(4'-phenyl-1',2',4'-triazolidine-3',5'-dion-1'-yl)-1-hexene"	C19H25N3O4	533	876	20.20%		 w9n11	605673	" 4,6-Diphenyl-2-trifluoromethylpyridine"	C18H12F3N	532	875	19.40%		 w9n11	462951	met_477	500	40187	42250	500	500	3490	500	500	500	500	500	500	500	500	500	500	7308	500	8.965784285	15.29444126	15.36666372	8.965784285	8.965784285	11.76901132	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.83526092	8.965784285	met477	1.956709957	0.923636584	-0.757153811	-0.158148329	-0.907767027	-0.909665007	-0.920334869	-0.593769754	9.900193297	13.20896309	8.965784285	8.965784285	8.965784285	10.25560983	0	1	1	1	0	3	10.07238515	0.98290456	0.926199868	0	0	0	0	C19H25N3O4	2.705981879	black	-1.418631617	-1.255579027	0.11591392	0.222080737	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47747	1	145	12445	41.765999	355.070404	-367	" 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole"	C24H21NO2	738	765	65.80%		 w9n11	598123	" 9-Methyl-6,7-dihydro-5H-indolo[2',3':4,5]pyrrolo[3',4':6,7]azepino[3,2,1-ij]quinoline-1,3(2H,11H)-dione"	C22H17N3O2	661	721	8.03%		 w9n11	597971	 TETRACOSAMETHYLCYCLODODECASILOXANE	C24H72O12Si12	654	781	6.15%	18919-94-3	 w9n11	817210	met_1071	77745	70942	87705	37822	32399	38411	39289	36652	40142	59797	42343	23764	39378	31724	26798	37140	36713	44258	16.24646227	16.11435238	16.42037147	15.20693803	14.98366166	15.2292319	15.26183783	15.1616043	15.29282488	15.86778549	15.36983587	14.53649007	15.26510222	14.95328707	14.70983771	15.18068619	15.16400339	15.43365064	met1071	12.7965368	0.046383176	0.70424007	0.684154264	0.850771302	0.800529728	0.863567007	0.78881723	15.13994387	16.26039538	15.23875567	15.25803714	14.97607567	15.25944674	0	0	0	1	0	1	15.39854212	0.983206316	0.09092109	0	0	1	1	C24H21NO2	8.501422509	black	0.59696523	0.656926041	0.798571522	0.707961273	0.664170895	0.740588043	0.865109703	0.829027944	0.85817626	1.012273933	0.886329765	0.692097323	0.867442387	0.810358109	0.723788688	0.788483694	0.765844926	0.81212307
17637	1	47	12785	42.906002	237.148666	-871	" (2S,5R/S,6S,9S)-2,5?6,9-Diepoxy-1,10-bis(but-3-enyl)decandiol"	C18H30O4	559	817	47.40%		 w9n11	492065	" (2S,5R/S,6S,9S)-2,5?6,9-Diepoxy-1,10-bis(but-3-enyl)decandiol"	C18H30O4	555	811	40.00%		 w9n11	492064	 5-tert-Butyl-13-methoxy-8-(1-hydroxy-2-phenylethyl)[2.2]metacyclophane	C29H34O2	499	958	7.63%		 w9n11	696398	met_305	5779	500	7068	500	2335	2421	500	500	1448	3788	1355	500	3395	1616	1493	4587	500	3175	12.49660415	8.965784285	12.78708632	8.965784285	11.18920683	11.24138736	8.965784285	8.965784285	10.49984589	11.88722062	10.40407714	8.965784285	11.72919586	10.65821148	10.54399845	12.16333519	8.965784285	11.63254088	met305	2.718614719	0.843243698	-0.598382839	-0.634949114	-0.766104265	-0.338021383	-0.509834828	-0.409238009	10.46545949	11.41649159	9.477138152	10.41902735	10.97713526	10.92055345	0	1	1	0	0	2	10.64206916	0.983404575	0.851888322	0	0	0	0	C18H30O4	5.527167644	black	-0.447281318	-1.255579027	0.185541265	2.032556854	2.091947181	2.009116973	0.580071105	0.008419067	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
39509	1	16	5399	18.125	96.083183	-937	 3-methyl-N-methylenebutenylamine (2 isomers)	C6H11N	655	885	55.10%		 w9n11	8577	" 4,7,7-Trimethyl-1,3,3-d(3)-bicyclo[3.3.0]octan-2-ol"	C11H17D3O	622	735	14.40%	60064-75-7	 w9n11	105478	 (Z)-(5R)-3-(2-phenylthioethylidene)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one	C13H13NO2S	611	798	9.89%		 w9n11	314508	met_876	17686	16010	19518	5718	500	500	1802	2761	500	500	500	500	500	500	500	500	653	500	14.11032017	13.96668569	14.25251761	12.4812949	8.965784285	8.965784285	10.8153833	11.43097517	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.350939182	8.965784285	met876	14.58008658	0.02378657	-0.689748556	0.095284768	-0.502811827	-0.909665007	-0.920334869	-0.914313709	10.13762116	14.10984116	10.40404758	8.965784285	8.965784285	9.09416925	0	0	1	1	1	3	10.30792531	0.983478329	0.060385578	0	0	1	1	C6H11N	5.301141131	black	0.42724185	0.470648406	0.563597614	-0.110080778	-0.159038229	-0.036516618	-0.178014856	-0.15864314	-0.13981084	1.031709752	1.170504275	1.1668451	1.260439802	1.091191758	1.085710111	0.985106119	1.077535152	1.069809384
27196	1	37	12976	43.547001	244.088654	-1187	" (E)-Ethyl 3-(3-formyl-5-methoxy-1-methyl-4,7-dioxo-2-indolyl)prop-2-enoate"	C16H15NO6	626	954	15.60%		 w9n11	510030	 Piceatannol	C14H12O4	621	942	12.60%		 w9n11	306764	" 2-(3',4'-Dimethoxyphenyl)-2-(N'-methylpyrrol-2""-yl)-propylamine"	C16H22N2O2	615	957	9.86%		 w9n11	393414	met_558	44991	22081	20647	17485	13630	12107	13432	12699	12202	32982	16316	8477	15102	10903	11305	21966	16667	15946	15.45734881	14.43051789	14.33364455	14.09383018	13.73449794	13.5635538	13.71338651	13.63242727	13.57483002	15.00939126	13.99399979	13.04933807	13.882452	13.41243753	13.46467337	14.42298456	14.02470683	13.96090695	met558	11.96536797	0.062745877	0.330245964	0.268446202	0.402823608	0.40503424	0.511655117	0.478826432	13.79729397	14.74050375	13.6402146	14.01757638	13.58652097	14.13619945	0	1	0	1	0	2	14.02420303	0.983820182	0.113930537	0	0	0	0	C16H15NO6	5.605177128	black	-0.262229572	-0.307364897	-0.40288235	-0.501391143	-0.640356735	-0.716026612	-0.387627741	-0.624256944	-0.393933477	-0.408978249	-0.401418355	-0.253872642	-0.394685852	-0.221143087	-0.344037291	-0.407393404	-0.56895866	-0.405387415
29776	0.995058	235	12976	43.547001	244.088654	-526	 1-Tritylpyrrole-3-carboxylic acid	C24H19NO2	572	814	84.40%	85684-93-1	 w9n11	593923	" 1,4-Difluorobenzo[c]phenanthrene"	C18H10F2	480	686	7.06%		 w9n11	365195	" 1,3-Difluorobenzo[c]phenanthrene"	C18H10F2	477	685	6.24%		 w9n11	365194	met_648	44991	22081	20647	17485	13630	12107	13432	12699	12202	32982	16316	8477	15102	10903	11305	21966	16667	15946	15.45734881	14.43051789	14.33364455	14.09383018	13.73449794	13.5635538	13.71338651	13.63242727	13.57483002	15.00939126	13.99399979	13.04933807	13.882452	13.41243753	13.46467337	14.42298456	14.02470683	13.96090695	met648	11.96536797	0.062745877	0.330245964	0.268446202	0.402823608	0.40503424	0.511655117	0.478826432	13.79729397	14.74050375	13.6402146	14.01757638	13.58652097	14.13619945	0	1	0	1	0	2	14.02420303	0.983820182	0.113930537	0	0	0	0	C24H19NO2	5.605177128	black	-1.418631617	1.225982447	-1.266897303	-1.031289174	-1.021077498	0.362076789	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.477775184	-0.912222436	-0.902007961	0.0661974	-0.937350513	-0.944790729	-0.967098111
20907	0.991876	51	14293	47.966	152.0672	-141	" N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one"	C12H10F5NO2	756	756	79.60%		 w9n11	450441	" 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one"	C18H17NO3	718	718	19.10%		 w9n11	451747	" 3-DIPHENYLPHOSPHINYL-1,1,1,4,4,4-HEXAFLUORO-3-HYDROXY-2-BUTANON-DIPHENYLPHOSPHINATE"	C28H20F6O4P2	567	787	0.52%	69737-31-1	 w9n11	798876	met_378	2266	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	11.14593215	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met378	9.108225108	0.16758243	-1.01630962	-1.112517212	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.692500238	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.111127475	0.984047727	0.197886007	0	0	0	0	C12H10F5NO2	3.170312305	black	-0.833101761	-1.255579027	-1.266897303	-0.847894259	-1.021077498	-0.996562187	-0.811805135	-0.899620229	-0.894633495	-0.952450498	-0.833254038	-0.91438692	-0.862408244	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23322	1	16	15949	53.521999	191.159668	-1774	" BENZENESULFONIC ACID, 2,4,6-TRIBROMO METHYL ESTER"	C7H5Br3O3S	454	574	8.19%		 w9n11	684079	 50bromo-2-nitrobenzaldehyde	C7H4BrNO3	446	623	6.11%	20357-20-4	 w9n11	262711	" 1-(3'-bromo-4'-hydroxy-pentyl)-2(R)-acetoxy-7-methoxy-1(R)-methyl-1,2,3,4-tetrahydro-napthalene"	C19H27BrO4	438	548	4.56%	112280-87-2	 w9n11	672545	met_448	500	2182	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	11.09143539	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met448	9.108225108	0.16758243	-1.01630962	-1.124139348	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.674334652	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.107494358	0.984440279	0.197886007	0	0	0	0	C7H5Br3O3S	3.571609274	black	-1.418631617	-0.54923955	-0.997491766	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29063	1	46	13419	45.034	93.06662	-255	" 7,7-Di(2-azulenyl)bicyclo[3.2.0]hept-2-en-6-one"	C27H20O	594	833	97.50%		 w9n11	608829	" (+-)-8-Dimethylamino-2'-hydroxy-1,1'-binaphthyl"	C22H19NO	426	551	2.22%		 w9n11	500700	 17-epi-ACNISTIN A	C28H38O6	338	472	0.19%		 w9n11	750741	met_618	500	500	500	500	500	500	500	500	500	500	500	500	2177	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.08812569	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met618	15.75757576	0.015116027	-1.01630962	-1.313702649	-0.907767027	-0.709799118	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	9.673231421	8.965784285	0	0	0	0	0	0	9.107273712	0.984464129	0.048467697	0	0	1	1	C27H20O	2.066585691	black	-0.013914355	-0.16357927	-0.173621945	-0.219821532	-0.236060862	-0.309816342	-0.279392366	-0.899620229	-0.30740633	0.132113558	-0.216404854	-0.355259831	-0.110341043	-0.191495498	-0.130002112	-0.081589685	-0.944790729	-0.967098111
30468	0.991994	51	13370	44.868999	170.185074	-642	" 6-Imino-8-(3',5'-dichlorolphenyl)-3,4-dihydro-2H, 6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile"	C14H10Cl2N4S	693	778	41.10%		 w9n11	555201	" (R,S)-7'-Chloro-3,4-dihydro-10'-methylspiro[naphthalene-1(2H),4'(1'H)-[1,2,4]triazolo[4,3-a]quinoline]"	C20H18ClN3	690	784	36.30%		 w9n11	554422	" N-{(R)-1-[(2R,3R,5S)-3-Benzyloxy-5-methoxyoxolan-2-yl]-1-formyl-2-(4-methoxybenzyloxy)ethyl}trichloroacetamide"	C25H28Cl3NO7	665	764	11.10%		 w9n11	790751	met_691	500	500	2152	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	11.07146236	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met691	9.108225108	0.16758243	-1.01630962	-1.119226759	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.667676977	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.106162823	0.984584227	0.197886007	0	0	0	0	C14H10Cl2N4S	3.792932265	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.212138941	-0.937350513	-0.944790729	-0.967098111
47189	1	54	8522	28.603001	281.05072	-481	" Hexasiloxane, tetradecamethyl-"	C14H42O5Si6	693	759	70.30%	107-52-8	 mainlib	43443	" Hexasiloxane, tetradecamethyl-"	C14H42O5Si6	693	759	70.30%	107-52-8	 w9n11	740756	" Hexasiloxane, tetradecamethyl- (CAS)"	C14H42O5Si6	691	756	70.30%	107-52-8	 w9n11	740757	met_1041	24849	16317	17618	9646	8366	9747	8658	8171	8459	24195	7637	10417	8154	7034	6521	9228	9750	8870	14.60090017	13.99408821	14.10476254	13.23571509	13.03032228	13.25074253	13.07981809	12.99629694	13.04627141	14.56242132	12.89879031	13.34665223	12.99329224	12.78012962	12.6708775	13.17180229	13.2511865	13.11471839	met1041	10.61471861	0.10103922	0.155882716	0.129353191	0.234671622	0.185542436	0.396324367	0.214259159	13.17225997	14.23325031	13.04079548	13.60262129	12.81476646	13.17923573	0	1	0	1	0	2	13.37413385	0.984905648	0.149831073	0	0	0	0	C14H42O5Si6	9.825917218	black	0.141404665	0.089677339	0.156977569	0.158631691	0.117157082	0.191859375	0.243309698	0.224902161	0.235803007	0.640688824	0.199313267	0.348971009	0.225617297	0.188856756	0.142153255	0.230630873	0.237929938	0.174216665
27099	0.861022	103	12342	41.419998	107.049652	-225	 (E/Z)-o-Isocyano-?methoxy-?-phenylstrene	C16H13NO	810	971	83.10%		 w9n11	280898	" N-(3,5-Diisopropyl-4-hydroxy)phenylacetamide"	C14H21NO2	740	874	12.10%		 w9n11	280581	 1-methyl-5-ethyl-5-(3-oxocyclohexenyl)barbituric acid	C13H16N2O4	695	820	2.57%		 w9n11	363084	met_554	348874	249062	215169	116086	67057	80297	73030	66714	72675	84267	70892	54040	88645	72366	59536	114688	115874	117108	18.41234656	17.9261454	17.71511071	16.82483447	16.03310032	16.29305847	16.15620161	16.02570192	16.14917155	16.36268014	16.11333521	15.72174005	16.43575164	16.14302441	15.86147468	16.80735492	16.82219736	16.83748011	met554	13.88744589	0.03091904	1.050840424	1.165176548	1.095166523	1.133695842	1.093364559	1.220660774	16.38366442	18.01786756	16.11035836	16.06591847	16.14675024	16.82234413	0	1	1	1	0	3	16.63264775	0.985030445	0.070117655	0	0	1	1	C16H13NO	2.584491964	black	0.335882837	0.404685998	0.258516185	0.39499775	0.427136261	0.081253738	0.199455577	0.015276962	-0.002490371	0.41601169	0.10154387	-0.211537388	0.182529399	0.362552583	0.260184141	0.458088972	0.369972167	0.462482025
20606	0.85521	173	12137	40.731998	125.005463	-1323	 3-(trimethylsilyl)benzothiophene	C11H14SSi	489	667	19.30%	17983-31-2	 w9n11	197468	" 2,6-Dimethyltridecanenitrile"	C15H29N	473	568	11.10%	73105-75-6	 mainlib	108996	" 2,6-Dimethyltridecanenitrile"	C15H29N	473	568	11.10%	73105-75-6	 w9n11	247254	met_364	56319	33307	31969	26949	24079	23112	23278	22813	20366	78257	24240	21412	22515	20632	19725	35456	29335	28782	15.7813341	15.02353779	14.964386	14.71794412	14.55548786	14.49635449	14.50667949	14.47756856	14.31387503	16.25593218	14.56510208	14.38613194	14.45859886	14.33259606	14.26773768	15.11374217	14.84033537	14.81287922	met364	17.81818182	0.006703	0.55109419	0.409482575	0.625023107	0.62337099	0.81136436	0.695922517	14.58992882	15.2564193	14.43270769	15.0690554	14.35297753	14.92231892	0	1	0	1	0	2	14.80669577	0.985360208	0.048467697	0	0	1	1	C11H14SSi	3.068974495	black	0.97351648	-1.255579027	-1.266897303	-0.14612899	-1.021077498	-0.996562187	-0.136516034	0.621022638	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.29954256	-0.944790729	-0.967098111
41246	1	27	12137	40.731998	125.005463	-625	" Benzene, 1,1'-sulfonylbis- (CAS)"	C12H10O2S	763	849	13.90%	127-63-9	 w9n11	230318	 3-Thienyl isocyanate	C5H3NOS	759	860	11.70%		 w9n11	29664	" Thiazolo[3,2-c]-1,2,3-triazole"	C4H3N3S	747	846	7.81%		 w9n11	29645	met_912	56319	33307	31969	26949	24079	23112	23278	22813	20366	78257	24240	21412	22515	20632	19725	35456	29335	28782	15.7813341	15.02353779	14.964386	14.71794412	14.55548786	14.49635449	14.50667949	14.47756856	14.31387503	16.25593218	14.56510208	14.38613194	14.45859886	14.33259606	14.26773768	15.11374217	14.84033537	14.81287922	met912	17.81818182	0.006703	0.55109419	0.409482575	0.625023107	0.62337099	0.81136436	0.695922517	14.58992882	15.2564193	14.43270769	15.0690554	14.35297753	14.92231892	0	1	0	1	0	2	14.80669577	0.985360208	0.048467697	0	0	1	1	C12H10O2S	3.068974495	black	1.162858101	1.237454798	0.826347371	1.49146711	1.556755789	1.595443059	1.695427673	1.70812085	1.823552874	1.467905411	1.636174818	1.777673524	1.741222644	1.765607307	1.768285918	1.205424131	1.160822067	1.294962159
31454	1	37	9702	32.563	55.054375	-591	" 1-Hexene, 3,3-dimethyl-"	C8H16	773	830	15.40%	3404-77-1	 mainlib	34219	" 1-Hexene, 3,3-dimethyl-"	C8H16	772	830	15.40%	3404-77-1	 w9n11	18464	" Ethyl (E)-2',2'-difluorohexadec-13-enoate"	C18H32F2O2	770	959	13.60%		 w9n11	513087	met_745	81244	64848	78209	19089	24920	21220	20800	13085	13953	21217	19329	16438	13777	17886	28490	21805	27376	20968	16.30997365	15.98477446	16.25504702	14.22045391	14.60501645	14.37313704	14.34429591	13.6756263	13.76828773	14.37293306	14.23847938	14.00474716	13.74997415	14.12654316	14.798168	14.41237137	14.74062404	14.35590164	met745	8.017316017	0.236837434	0.498113569	0.663190504	0.484635088	0.587432102	0.565761501	0.579924814	14.3995358	16.18326504	13.92940331	14.20538653	14.2248951	14.50296568	0	1	1	1	0	3	14.60918313	0.985649619	0.267428936	0	0	0	0	C8H16	1.690703406	black	1.549404304	1.452598102	1.528339801	1.611298442	1.645111642	1.681397909	1.683183192	1.623043529	1.572487674	1.836101391	1.68418728	1.617541526	1.76570546	1.710299862	1.677220551	1.791909734	1.764767657	1.722630689
6675	1	7	2898	9.734	83.040543	-1169	 5-Iminopyrrolidine-2-carbonitrile	C5H7N3	668	714	24.60%		 w9n11	15552	 (exo)-6-Hydroxyethylbicyclo[3.2.0]heptan-2-one	C9H14O2	653	710	14.90%		 w9n11	75185	 endo-d2-2-exo-Acetoxynorbornan-7-one	C9H10D2O3	650	685	13.20%	79640-28-1	 w9n11	103666	met_80	1079	885	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.07547915	9.789533645	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met80	15.65367965	0.015738588	-1.01630962	-1.137838207	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.610265693	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.094680566	0.985827289	0.048467697	0	0	1	1	C5H7N3	8.530978323	black	0.383226885	0.42963214	0.12165551	0.786337729	0.765822896	0.805895945	0.935657452	0.92161337	1.126865454	0.699379067	0.80032194	1.003623431	0.981016882	1.005250951	0.962224157	0.385119996	0.376484387	0.441873688
44325	1	27	2981	10.013	104.061806	-331	" 5,6-BIS(METHYLIDENE)-2-NORBORNEN-7-ONE"	C9H8O	789	934	67.80%	57297-57-1	 w9n11	39471	 Styrene	C8H8	746	871	15.00%	100-42-5	 w9n11	13739	" 2H-Inden-2-one, 1,3-dihydro- (CAS)"	C9H8O	724	847	5.91%	615-13-4	 w9n11	39463	met_965	65620	57993	63468	45304	40440	52989	51894	46197	51738	43805	44377	87254	49456	47361	50582	49303	50962	56896	16.00184797	15.82359115	15.95374176	15.46735081	15.30349538	15.69340528	15.66328012	15.49551155	15.65893667	15.41880793	15.43752452	16.41293365	15.59385794	15.53141192	15.62633646	15.58938781	15.63713428	15.79603961	met965	16.9004329	0.009656218	0.801198061	0.592554409	0.953765871	0.973749133	1.007614817	0.903404009	15.48808382	15.92639363	15.60590944	15.75642203	15.58386877	15.67418723	0	0	0	0	0	0	15.70935622	0.985914611	0.048467697	0	0	1	1	C9H8O	10.39267013	black	0.847400232	0.914389661	0.607668023	1.218445861	1.290917296	1.262164184	1.42970594	1.452668246	1.545828268	1.168724715	1.294079297	1.441245822	1.394645108	1.49342322	1.421896752	0.916405712	0.889782037	1.005023702
26706	1	7	13744	46.124001	209.03006	-388	" 7,8-Dihydro-6(9H)-(methylene)pyrrolo[1,2-a]indole-10-carbaldoxime"	C14H14N2O	804	804	52.60%		 w9n11	256032	 4-(Chloromethyl)-3-methyl-5-phenylisoxazole	C11H10ClNO	779	779	16.00%		 w9n11	200533	 2-(5-CHLORO-2-METHOXYPHENYL)PYRROLE	C11H10ClNO	778	778	15.40%	69640-07-9	 w9n11	200519	met_547	500	500	500	500	500	500	500	500	1874	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.87190524	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met547	15.79220779	0.01491381	-1.01630962	-1.313702649	-0.731746482	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	9.601157936	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.092859015	0.986024777	0.048467697	0	0	1	1	C14H14N2O	4.531915174	black	0.606121988	-1.255579027	-1.266897303	-1.031289174	0.210944428	0.520279137	0.194191918	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	0.411698962	-0.902007961	0.760073529	0.526694427	-0.944790729	0.398183661
47749	1	187	12720	42.688	355.070313	-452	" 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole"	C24H21NO2	723	764	72.30%		 w9n11	598123	" 6,6-Dimethyl-9-ethoxy-10-propionyl-4-propyl-2H,6H-benzo[1,2-b:3,4:b']dipyran-2-one"	C22H26O5	666	693	13.50%		 w9n11	627106	 BAICALINE	C20H21NO5	646	688	6.16%		 w9n11	597605	met_1072	44429	42500	51672	22939	18415	21068	20972	20033	21316	33243	19368	10295	22920	17602	16477	18904	21954	28569	15.43921405	15.37517522	15.6570951	14.48551488	14.16859378	14.36276574	14.35617683	14.29009086	14.37964912	15.02076296	14.24138736	13.32965621	14.48431942	14.10345174	14.00816597	14.20640391	14.4221962	14.80216292	met1072	10.40692641	0.108528626	0.481038014	0.47324729	0.599365423	0.579266949	0.562607036	0.57248558	14.33895813	15.49049479	14.34197227	14.19726885	14.19864571	14.47692101	0	0	1	1	0	2	14.54106053	0.986101262	0.159194899	0	0	0	0	C24H21NO2	8.31780156	black	0.373485085	0.459168945	0.587087841	0.506919031	0.435919011	0.500276001	0.607027706	0.585873671	0.605194893	0.771160407	0.572591017	0.344069683	0.646857922	0.567313683	0.523629242	0.517932411	0.561114857	0.638409473
21943	1	71	12720	42.688	355.070313	-429	" 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole"	C24H21NO2	714	730	68.70%		 w9n11	598123	" 6,6-Dimethyl-9-ethoxy-10-propionyl-4-propyl-2H,6H-benzo[1,2-b:3,4:b']dipyran-2-one"	C22H26O5	667	687	14.40%		 w9n11	627106	" 9-Methyl-6,7-dihydro-5H-indolo[2',3':4,5]pyrrolo[3',4':6,7]azepino[3,2,1-ij]quinoline-1,3(2H,11H)-dione"	C22H17N3O2	662	707	11.60%		 w9n11	597971	met_415	44429	42500	51672	22939	18415	21068	20972	20033	21316	33243	19368	10295	22920	17602	16477	18904	21954	28569	15.43921405	15.37517522	15.6570951	14.48551488	14.16859378	14.36276574	14.35617683	14.29009086	14.37964912	15.02076296	14.24138736	13.32965621	14.48431942	14.10345174	14.00816597	14.20640391	14.4221962	14.80216292	met415	10.40692641	0.108528626	0.481038014	0.47324729	0.599365423	0.579266949	0.562607036	0.57248558	14.33895813	15.49049479	14.34197227	14.19726885	14.19864571	14.47692101	0	0	1	1	0	2	14.54106053	0.986101262	0.159194899	0	0	0	0	C24H21NO2	8.31780156	black	1.610333753	1.556397022	1.584675774	1.665936065	1.65181207	1.618304081	1.663874957	1.616275119	1.551210787	1.74585654	1.627578523	1.519121355	1.643713651	1.658679734	1.659044011	1.674812281	1.674585894	1.661605167
10503	0.907462	80	10403	34.914997	153.090942	-1230	" ethyl-2-[4,4-dimethyl-2-methylenecyclopentanyl]acetate"	C12H20O2	578	673	45.00%		 w9n11	172004	 Phlorobutyrophenone	C10H12O4	539	633	10.60%	2437-62-9	 mainlib	143390	 Phlorobutyrophenone	C10H12O4	539	633	10.60%	2437-62-9	 w9n11	170542	met_164	40098	41609	36383	16975	20818	25769	27259	26968	25545	10848	17017	14427	21003	26939	26381	17967	18959	33061	15.29124266	15.344608	15.15097689	14.05112395	14.34554385	14.65334893	14.73444502	14.71896091	14.64075332	13.40514146	14.0546891	13.81648371	14.35830779	14.71740868	14.68721163	14.13306192	14.21059525	15.01284274	met164	16.74458874	0.010269205	0.484068662	0.410122455	0.699293418	0.690497028	0.438800898	0.565548646	14.35000558	15.26227585	14.69805308	13.75877142	14.5876427	14.45216664	0	0	1	0	0	1	14.55178194	0.986133907	0.048467697	0	0	1	1	C12H20O2	4.384675788	black	-0.329758398	-0.232694388	-0.159153173	-0.067087601	-0.09177444	-0.099652094	-0.048744064	-0.18791302	-0.18794551	-0.12717084	-0.122922307	-0.91438692	-0.136828444	-0.126169687	-0.126714123	-0.937350513	-0.013357876	-0.053122613
43334	1	37	10403	34.914997	153.090942	-284	" (2R,3R)-spiro[2,3-dimethyl-1,4-dioxolane-5,1'-3'-cyanocyclopentane]"	C10H15NO2	825	971	35.70%		 w9n11	133672	" 3,6-Difluoroquinol-2(1H)-one"	C9H5F2NO	810	957	21.60%		 w9n11	133159	 Phlorobutyrophenone	C10H12O4	800	831	15.30%	2437-62-9	 mainlib	143390	met_949	40098	41609	36383	16975	20818	25769	27259	26968	25545	10848	17017	14427	21003	26939	26381	17967	18959	33061	15.29124266	15.344608	15.15097689	14.05112395	14.34554385	14.65334893	14.73444502	14.71896091	14.64075332	13.40514146	14.0546891	13.81648371	14.35830779	14.71740868	14.68721163	14.13306192	14.21059525	15.01284274	met949	16.74458874	0.010269205	0.484068662	0.410122455	0.699293418	0.690497028	0.438800898	0.565548646	14.35000558	15.26227585	14.69805308	13.75877142	14.5876427	14.45216664	0	0	1	0	0	1	14.55178194	0.986133907	0.048467697	0	0	1	1	C10H15NO2	4.384675788	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.386058789	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13826	0.998179	55	11379	38.188999	98.036575	-1449	" (4,5-Dimethyl-4H-1,2,4-triazol-3-yl)methanol"	C5H9N3O	559	890	24.90%		 w9n11	32326	" N,N,N',N'-Tetramethyl-(trans-but-2-ene)-diamide"	C8H14N2O2	544	836	15.10%	35075-35-5	 w9n11	107908	" Dimethyl trans-1,2-Cyclopropanedicarboxylate"	C7H10O4	534	823	10.60%		 w9n11	82587	met_234	18225	19273	17019	12718	11630	9711	9661	10857	11200	12352	11432	9476	12659	11947	12403	13600	13162	13552	14.15363119	14.23429354	14.05485865	13.63458419	13.50556348	13.24540415	13.23795681	13.40633789	13.45121111	13.59245704	13.4807902	13.21006248	13.62787582	13.54436077	13.5984015	13.73131903	13.68409111	13.72621816	met234	18.71861472	0.004666208	0.236802972	0.104891163	0.325221216	0.406352243	0.34509486	0.361947693	13.46185061	14.14759446	13.36516861	13.42776991	13.5902127	13.7138761	0	1	1	0	0	2	13.64892435	0.986293884	0.048467697	0	0	1	1	C5H9N3O	2.567141783	black	-0.100066709	-0.121424892	-0.12223443	0.025276615	0.036088917	0.039234381	-0.929047357	-0.000795335	-0.103867139	0.153784216	-0.011864298	-0.91438692	0.072251718	0.015774467	-0.914764625	0.115493656	0.109110728	0.088445266
17060	0.907397	205	12427	41.705002	193.122299	-527	" 3,4-Diethylthioquinoline"	C13H15NS2	594	772	86.00%		 w9n11	320497	" Diethyl [2-isopropyl-5,5-dimethyl-4-oxohexyl]phosphonate"	C15H31O4P	506	909	7.50%		 w9n11	480579	 methoxyphthaians	C12H12O6	481	742	2.28%	104172-47-6	 w9n11	328426	met_293	94992	500	53752	500	28369	500	500	500	500	500	17096	500	500	500	500	34144	500	29735	16.5355184	8.965784285	15.71403081	8.965784285	14.79202768	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	14.06137119	8.965784285	8.965784285	8.965784285	8.965784285	15.05934446	8.965784285	14.85987446	met293	6.406926407	0.379181431	-0.472448571	0.008090758	-0.907767027	-0.909665007	-0.448098564	0.154760784	10.90786542	13.7384445	8.965784285	10.66431325	8.965784285	12.96166773	0	1	1	1	0	3	11.05919881	0.986316062	0.409803262	0	0	0	0	C13H15NS2	4.630674733	black	0.526154016	0.41240004	0.400275115	-1.031289174	0.448149662	-0.996562187	-0.133061741	-0.899620229	0.101445762	0.075506234	0.264513984	-0.150222564	-0.912222436	0.423505919	0.165998916	-0.937350513	-0.944790729	0.023940562
46812	1	120	12798	42.950001	251.163559	-639	 2-Ethyl-4-(3-pyridyl)-1(2H)-phthalazinone	C15H13N3O	728	989	44.40%		 w9n11	326984	" (9 S / R)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one"	C15H22O5	705	752	16.20%		 w9n11	414930	" 2-Acetamido-6-hydroxy-1,3-dicyanoazulene"	C14H9N3O2	698	944	12.40%		 w9n11	326655	met_1021	102529	89989	73872	40018	33212	1247	13800	11518	9314	18060	12614	7545	2131	1134	1323	24268	22335	28497	16.6456725	16.45746104	16.17274002	15.28836145	15.01941698	10.28424575	13.75238065	13.49160261	13.18518517	14.14051027	13.62273822	12.88130519	11.05731488	10.14720492	10.36959735	14.5667676	14.44701863	14.79852243	met1021	14.21645022	0.027309568	0.257981752	0.728720997	0.357449083	-0.466591524	0.378650512	0.607792144	13.53067473	16.42529119	13.47638947	13.54818456	10.52470572	14.60410289	0	1	0	1	0	2	13.71573476	0.986507465	0.065061594	0	0	1	1	C15H13N3O	5.847812646	black	0.707483355	0.748720235	0.7299594	0.730651902	0.674183826	-0.630890472	0.434966719	0.363093593	0.274286938	0.520587578	0.400590073	0.214773884	-0.321329349	-0.564133443	-0.514311779	0.618002851	0.567965557	0.637408025
31856	1	27	4237	14.227	81.033508	-1187	" Methyl 2,2-Difluoro-7-oxooctanoate"	C9H14F2O3	607	812	30.70%		 w9n11	202394	 2-furfuryl 2-oxo-3-pentyl disulfide	C10H14O2S2	578	778	8.69%		 mainlib	49842	 2-furfuryl 2-oxo-3-pentyl disulfide	C10H14O2S2	578	778	8.69%		 w9n11	742274	met_750	63745	62841	59959	48893	28713	39674	28007	23845	32926	38212	57925	48629	52998	31994	38255	48343	50765	51086	15.96002456	15.93941852	15.8716887	15.57734031	14.80941645	15.27590624	14.77349984	14.54139916	15.00693964	15.22173815	15.82189852	15.5695293	15.6936503	14.96551375	15.2233607	15.56101938	15.63154655	15.64064036	met750	17.88744589	0.006519716	0.726697065	0.591446036	0.720305233	0.890882008	0.94346373	0.886014656	15.22088767	15.92371059	14.77394621	15.53772199	15.29417492	15.61106876	0	1	0	0	0	1	15.4281245	0.986567594	0.048467697	0	0	1	1	C9H14F2O3	5.695755114	black	0.727487463	0.76626124	1.0495846	-1.031289174	-1.021077498	0.260809327	1.394796071	1.330529238	1.342563291	1.991296497	2.221002097	2.33743015	1.126286037	1.127301349	1.142026694	2.242569643	2.224051023	2.177262359
30668	1	27	13253	44.477001	218.179489	-630	" 5,6,8-Trimethoxy-7-methyl-2-(1-morpholino)-4-phenylquinoline"	C23H26N2O4	673	673	47.30%		 w9n11	667357	 Vinyldimethylsilyl derivative of cannabinol	C25H34O2Si	669	669	40.00%		 w9n11	667690	" 7,9-Dimethoxy-6,6-dimethyl-1,2-diphenyl-6H-pyrrolo[3,2,1-ij]quinoline"	C27H25NO2	618	618	8.05%		 w9n11	668886	met_705	1012	870	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	9.982993575	9.764871591	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met705	16.70995671	0.010410436	-1.01630962	-1.148572171	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.571216483	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.086870724	0.986674572	0.048467697	0	0	1	1	C23H26N2O4	4.905445154	black	-1.418631617	-1.255579027	-1.266897303	1.660321585	1.579697531	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16536	1	116	11247	37.745998	97.101028	-1424	 (R)-5-(2-Acetyl-2-p-tolylethyl)-3-methylisoxazole	C15H17NO3	581	958	31.00%		 w9n11	349820	 Ethyl 4-(3-oxocyclohexyl)butanoate	C12H20O3	574	923	23.70%		 w9n11	215228	 (S)-(-)-1-(2-Furyl)-3-buten-1-ol	C8H10O2	571	918	20.90%		 w9n11	47156	met_280	95290	97257	91789	30888	32022	30460	30107	30456	32202	22401	29949	24248	25413	28110	27184	23409	27582	38904	16.5400372	16.56951447	16.48603365	14.91475884	14.9667758	14.89462832	14.87781134	14.89443885	14.97486267	14.45127552	14.87022021	14.56557814	14.63327907	14.77879583	14.73047014	14.51477569	14.75143945	15.24763088	met280	13.33333333	0.03803761	0.644589066	0.757900834	0.760084441	0.726357078	0.685653036	0.67216626	14.92538765	16.53186177	14.91570429	14.62902462	14.71418168	14.83794867	0	1	1	1	1	4	15.12574421	0.986753937	0.079446569	0	0	1	1	C15H17NO3	2.57248538	black	1.644179879	1.366080804	1.452025831	0.969734783	0.867597316	0.874285703	1.062343115	0.959238001	0.904474013	1.065393461	1.018724143	1.025721532	1.05475766	1.006473676	1.03830734	0.997466066	0.99015154	0.944694113
30100	1	32	14593	48.973	203.153595	-664	 Dibenzopyrene	C24H14	658	661	67.50%		 w9n11	472535	 Ethyl 3-(nonafluorobutoxy)but-2-enoate	C10H9F9O3	632	634	20.20%		 w9n11	581530	" 4H-2-(p-nitroanilino)-1-benzothiopyran-4-one 1,1-dioxide"	C15H10N2O5S	601	655	5.51%	116884-87-8	 w9n11	541186	met_666	500	500	1668	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	10.70390357	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met666	9.108225108	0.16758243	-1.01630962	-1.153173697	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.545157381	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.081658904	0.987240809	0.197886007	0	0	0	0	C24H14	4.14827752	black	0.867735185	0.46993368	0.483239849	-1.031289174	-1.021077498	-0.542568363	-0.929047357	0.522954046	0.186910592	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.181599991	-0.944790729	-0.967098111
47821	1	31	6992	23.469999	344.992859	-315	" 4,6,7-Triphenylimidazole[4,5-c]pyridine"	C24H17N3	811	820	24.30%	85731-48-2	 w9n11	581439	" 1,4,4a,5-Tetrahydro-2,7-bis(p-fluorophenyl)-[1,8]naphthyridine-4a-carbonitrile"	C21H15F2N3	808	832	21.50%		 w9n11	581086	" 11-(3',4'-Dichlorophenyl)-2,3,4,11-tetrahydropyrido[2,3-d]pyrimido[1,2-a]pyrimidin-6(6H)-one"	C16H12Cl2N4O	802	802	16.90%		 w9n11	577690	met_1078	60143	56391	82415	72132	58150	61496	70402	62054	83046	78833	74633	79483	77222	66771	52786	91055	97396	80249	15.87610921	15.78317731	16.33061932	16.13835181	15.82749157	15.90820495	16.10332879	15.92123659	16.34162306	16.26651206	16.18752606	16.27835871	16.2367243	16.02693403	15.68786773	16.47445062	16.5715749	16.29219579	met1078	16.38095238	0.011848925	0.932299743	0.612154692	1.098200775	1.087378318	1.144621196	1.11678936	15.95801611	15.99663528	16.12206281	16.24413227	15.98384202	16.44607377	0	0	0	0	0	0	16.15854923	0.987589658	0.048467697	0	0	1	1	C24H17N3	14.6993129	black	0.494435979	0.56832452	0.773703576	0.967522547	0.900477304	0.928899379	1.104905465	1.040967116	1.148729744	1.125775483	1.113669423	1.194418683	1.141942207	1.11741043	1.002782318	1.147752905	1.154318127	1.048297048
34077	1	15	773	2.605	75.026154	141	" Silanol, trimethyl-"	C3H10OSi	948	948	16.00%	1066-40-6	 w9n11	6731	" Silanol, trimethyl-"	C3H10OSi	948	948	16.00%	1066-40-6	 mainlib	45121	" Silanol, trimethyl- (CAS)"	C3H10OSi	931	954	16.00%	1066-40-6	 w9n11	6730	met_813	797615	669218	842233	492578	381377	698758	730082	695378	741218	272353	600642	469311	699459	633479	609233	510207	477723	514135	19.60533302	19.35211672	19.68385988	18.90999267	18.54085831	19.41443337	19.47769899	19.4074379	19.49953839	18.05511823	19.19614583	18.84018475	19.41587997	19.27293727	19.21663456	18.96072317	18.86581481	18.9717877	met813	15.98268398	0.013847212	1.767193322	1.584262134	2.034563751	2.031748037	1.839422053	1.803696842	18.95509478	19.54710321	19.46155843	18.69714961	19.30181727	18.93277523	0	0	1	0	1	2	19.18808075	0.987857777	0.048467697	0	0	1	1	C3H10OSi	28.80082687	black	1.426292194	1.399157828	1.417185155	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	1.76176463	-0.89416719	1.828106074	0.588080362	1.91332889	1.838791221	-0.937350513	0.386507424	-0.967098111
46039	1	209	12837	43.081001	246.10434	-157	 2-Methyl-4-(2'-pyridyl)-6-(2'-pyridyl)pyridine	C17H14N2	867	964	56.90%		 w9n11	313456	" 8,9-Dimethyl-11H-indolo[3,2-c]quinoline"	C17H14N2	838	935	16.10%		 w9n11	313461	" 6-imino-1-isopropyl-5,6-dihydro-5-phenyl-1,3,5-triazine-2,4(1H,3H)-dione"	C12H14N4O2	825	922	10.40%	103890-08-0	 w9n11	311152	met_1002	564836	405798	394073	238061	163235	180040	131607	135334	119687	430606	209938	106510	241095	146581	145270	309873	226347	234298	19.10747252	18.63040223	18.58810338	17.86097177	17.3165909	17.45795794	17.0058767	17.04616481	16.86890693	18.7160089	17.6796038	16.70062936	17.87924221	17.16133859	17.14837727	18.24131753	17.78817666	17.83798511	met1002	11.82683983	0.065945175	1.374592389	1.372755811	1.33724357	1.489076272	1.555916573	1.534002565	17.54517354	18.77532604	16.97364948	17.69874735	17.39631936	17.95582643	0	1	0	1	0	2	17.75997373	0.987905376	0.118548209	0	0	0	0	C17H14N2	5.712595675	black	1.389012788	1.330061978	1.399192666	1.447572816	1.317485178	1.358719174	1.362100339	1.354824701	1.294805671	1.823049526	1.528506786	1.316193407	1.605981548	1.441838818	1.41940845	1.638399321	1.490085919	1.473522455
24200	1	173	12837	43.081001	246.10434	143	" 1,3-Diphenyl-4-pyrazolethiocarboxamide"	C16H13N3S	833	889	73.70%		 w9n11	406822	 Sulphasomidine	C12H14N4O2S	809	915	24.70%	515-64-0	 w9n11	402462	 2-Methyl-4-(2'-pyridyl)-6-(2'-pyridyl)pyridine	C17H14N2	664	960	0.74%		 w9n11	313456	met_473	564836	405798	394073	238061	163235	180040	131607	135334	119687	430606	209938	106510	241095	146581	145270	309873	226347	234298	19.10747252	18.63040223	18.58810338	17.86097177	17.3165909	17.45795794	17.0058767	17.04616481	16.86890693	18.7160089	17.6796038	16.70062936	17.87924221	17.16133859	17.14837727	18.24131753	17.78817666	17.83798511	met473	11.82683983	0.065945175	1.374592389	1.372755811	1.33724357	1.489076272	1.555916573	1.534002565	17.54517354	18.77532604	16.97364948	17.69874735	17.39631936	17.95582643	0	1	0	1	0	2	17.75997373	0.987905376	0.118548209	0	0	0	0	C16H13N3S	5.712595675	black	0.875529556	0.891020147	0.896752877	0.991496017	0.894633861	0.795325432	0.657579489	0.605097953	0.473729683	0.768682183	0.65721161	0.527542768	0.720724814	0.716935059	0.736773572	0.924314418	0.844123129	0.941690763
41228	1	39	829	2.792	155.015762	116	" 1-(Naphthalen-2-yl)-2,2-diphenylethanone"	C24H18O	945	982	57.60%	113487-88-0	 w9n11	524095	" 3,4-Benzo-2-sulfoxybicyclo[3.1.0]hex-3-ene"	C9H8O2S	917	917	16.60%		 w9n11	129924	" 3-Ethoxycarbonyl-6-[(S)-1-(2-naphthyl)ethoxy]-3-phenyl-5,6-dihydro-4H-1,2-oxazine"	C19H21NO4	898	934	8.07%		 w9n11	535118	met_911	526776	445655	535166	349141	314873	355850	459358	396432	331906	313894	333325	339142	452721	341085	290863	413272	428616	436420	19.00683009	18.76556777	19.02962694	18.41345026	18.26441053	18.44090971	18.80925943	18.5967139	18.34041518	18.25991793	18.34657	18.37152994	18.7882627	18.37977178	18.14998026	18.6567321	18.70932618	18.73535769	met911	16.48484848	0.011375146	1.605261858	1.416300546	1.788632641	1.786073479	1.735069575	1.73948223	18.3729235	18.93400827	18.5821295	18.32600595	18.43933825	18.70047199	0	0	1	0	0	1	18.59639079	0.987983298	0.048467697	0	0	1	1	C24H18O	55.52140473	black	-0.072940849	-0.13333772	-0.207211776	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13720	1	35	10171	34.135998	81.064293	-1187	" 5,5-DIDEUTERIO-TRANS-8-METHYL-HYDRINDAN-2-ONE"	C10H14D2O	602	737	45.40%	54725-12-1	 w9n11	72290	 2-Nitrocyclododecanone	C12H21NO3	576	681	13.60%	95338-32-2	 w9n11	258006	" 4,8-Dimethyldecan-1-al"	C12H24O	563	654	8.78%		 w9n11	142292	met_228	5387	500	2585	1364	1776	1699	2052	2695	2639	564	2325	1967	1464	2335	1984	500	1981	2559	12.39526635	8.965784285	11.33594857	10.41362793	10.79441587	10.73047014	11.00281502	11.39606956	11.36577564	9.139551352	11.183015	10.94178124	10.51569984	11.18920683	10.95419631	8.965784285	10.95201316	11.32136443	met228	12	0.061968804	-0.547976768	-0.778324588	-0.266627271	-0.362674913	-0.508417129	-0.551025259	10.64617131	10.89899973	11.25488674	10.4214492	10.88636766	10.41305396	0	0	1	0	1	2	10.77495146	0.988048192	0.113278556	0	0	0	0	C10H14D2O	2.374745071	black	-1.418631617	-0.554726833	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17997	1	9	15256	51.197002	133.041718	-108	 p-Methylphenyl 2-(o-methylphenyl)-2-propyl sulfone	C17H20O2S	953	953	17.20%		 w9n11	432587	 (S)-3-(2-Hydroxypropionyl)benzaldehyde	C10H10O3	948	948	13.80%		 w9n11	125585	 4-Methyl-4-(4'-methylphenyl)-1-pentene	C13H18	938	938	9.76%		 w9n11	118697	met_310	500	500	500	500	500	500	500	500	500	500	500	500	1491	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.54206454	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met310	15.75757576	0.015116027	-1.01630962	-1.313702649	-0.907767027	-0.761222983	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	9.491211037	8.965784285	0	0	0	0	0	0	9.070869635	0.988415074	0.048467697	0	0	1	1	C17H20O2S	2.598623216	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
31146	1	53	8595	28.848	87.044037	-746	 Ring-cleabvage product	C9H14O4	670	937	63.00%	97732-88-2	 w9n11	145095	" 3-spiro[2'-(1',3'-Dioxacyclohexane)]-2,2-dimethyl-2-oxacyclopropane"	C7H12O3	626	828	13.70%		 w9n11	56801	 (2S)-2-Methyldecanal	C11H22O	589	766	3.32%		 w9n11	110195	met_737	166214	23177	22777	27154	15633	10077	14232	13840	10735	29532	12243	25264	9854	10814	10220	22573	13359	13676	17.34268238	14.50040622	14.47529012	14.72887711	13.93230704	13.29877858	13.7968508	13.75655632	13.39003457	14.84999144	13.5796695	14.62479546	13.26649376	13.40061264	13.31910758	14.46231055	13.7055244	13.73935871	met737	5.108225108	0.530009369	0.38322304	0.461740634	0.405230932	0.332059329	0.609575761	0.432788121	13.98665424	15.43945957	13.6478139	14.35148547	13.32873799	13.96906455	0	1	0	1	1	3	14.14731229	0.988643917	0.56271318	0	0	0	0	C9H14O4	3.017333507	black	0.308917261	0.477940131	0.511460014	0.609427613	0.610063926	0.693048121	0.828035308	0.829466988	0.823325622	0.883162717	0.706334799	0.771079249	0.987744747	1.043610163	1.015940645	0.640503774	0.593110752	0.647867108
19155	1	17	13106	43.983002	71.08577	-781	" (S)-3-Ethoxy-3,7-dimethyloctane"	C12H26O	649	935	30.20%		 w9n11	147123	" 2,3-O-(2',4'-dimethylpentan-3'-ylidene)-4?-C-methyl-2C-(1""-methyl-1""-hydroxyethyl)-DL-erythrono-1,4-lactone"	C15H26O5	629	857	13.80%	118907-94-1	 w9n11	426353	 (E)-2-Methylhex-4-en-3-ol	C7H14O	589	999	3.19%		 w9n11	20840	met_327	236544	3.31E+06	2.78E+06	281813	283432	204633	130438	896290	493572	25727	133310	241846	176480	126449	114198	359896	339407	301307	17.85174904	21.65839979	21.40665345	18.10437864	18.11264312	17.64267929	16.9930047	19.77360607	18.91290103	14.65099562	17.02442548	17.88372915	17.42914517	16.9481961	16.80117786	18.45722054	18.37265679	18.20087466	met327	7.428571429	0.283023434	1.488589051	1.787225654	1.778427454	1.393356571	1.223209582	1.641032671	17.95323369	20.30560076	18.55983727	16.51971675	17.05950638	18.343584	0	0	1	1	0	2	18.15764903	0.988742191	0.314664003	0	0	0	0	C12H26O	1.616210053	black	1.13279555	1.247891709	1.216562476	0.909768656	0.848633558	0.724356459	1.058954912	1.268178884	1.033361543	1.034022074	0.684315685	1.250048396	0.76929488	0.943021217	0.911525385	0.993638326	1.145367486	0.989685731
6749	1	22	9803	32.901001	83.048798	-559	" Methyl 14?,16-dihydroxyandrostan-18-isopimarate"	C21H36O4	669	843	80.10%		 w9n11	591834	 2-(ethoxymethyl)-3-butylcyclopent-2-enone	C12H20O2	607	784	13.70%	124177-33-9	 w9n11	172056	" (+)-(4R)-C-4-Acetyl-r-1,2-epoxy-1-methylcyclohexane"	C9H14O2	564	887	3.01%	57129-05-2	 w9n11	74932	met_84	500	1439	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	10.49085088	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met84	9.108225108	0.16758243	-1.01630962	-1.177698834	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.474139815	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.067455391	0.98878725	0.197886007	0	0	0	0	C21H36O4	2.524202774	black	1.621131266	1.606346946	1.349362615	1.940398901	2.018122679	2.009205321	2.153670523	2.150616652	2.307979776	1.84932057	1.995004371	2.224084176	2.15669609	2.228173913	2.201431313	1.672905895	1.614979113	1.774217283
25963	0.999329	76	14034	47.097	201.120483	-464	 5-hydroxy-1-methoxy-2-(2'-methylprop-2'-enyl)anthraquinone	C19H16O4	687	687	51.50%		 w9n11	487012	 5-hydroxy-1-methoxy-2-(2'-methylprop-1'-enyl)anthraquinone	C19H16O4	680	680	39.40%		 w9n11	487011	 1-hydroxy-5-methoxy-2-(2'-methylprop-1'-enyl)anthraquinone	C19H16O4	625	625	7.64%		 w9n11	487013	met_520	1384	976	548	578	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.43462823	9.930737338	9.098032083	9.174925683	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met520	15.41125541	0.017288269	-0.996882161	-1.079889184	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.035498084	9.821132549	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.136853938	0.98890692	0.049974622	0	0	1	1	C19H16O4	4.270345946	black	1.206535653	-1.255579027	1.387445847	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29936	0.999999	65	13801	46.314999	295.118256	191	" 1-(2-Hydroxy-4,5-dimethoxybenzyl)isoquinoline"	C18H17NO3	884	895	65.10%		 w9n11	451725	" 7-methyl-2,4-diphenylquinoline"	C22H17N	864	875	29.70%	87797-61-3	 w9n11	452185	" 9-(2,6-diethylphenyl)-2,8-dimethyl-9-h-purin-6-amine"	C17H21N5	773	783	2.50%	100633-96-3	 w9n11	451476	met_656	1353	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.40194612	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met656	15.41125541	0.017288269	-1.01630962	-1.181172717	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.444504898	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.061528407	0.989433999	0.049974622	0	0	1	1	C18H17NO3	6.371980187	black	-0.489744424	0.231117948	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10320	1	16	8106	27.208	108.068489	-527	 9-Ethyladenine	C7H9N5	595	900	56.20%		 w9n11	92068	" 4(1H)-Pteridinone, 2-amino-"	C6H5N5O	573	635	22.20%	2236-60-4	 w9n11	91893	" 4(1H)-Pteridinone, 2-amino- (CAS)"	C6H5N5O	571	634	22.20%	2236-60-4	 w9n11	91892	met_158	15029	10289	9621	2630	500	500	500	500	500	500	500	500	500	500	500	500	500	500	13.8754614	13.32881515	13.23197114	11.36084708	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met158	14.33766234	0.026083508	-0.793828638	-0.077528238	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.764138551	13.47874923	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.868377274	0.989437096	0.063663004	0	0	1	1	C7H9N5	3.971937996	black	-1.418631617	-0.367227165	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.000975627	0.025996063	0.291833051	-0.287403808	-0.89416719	0.054920401	-0.912222436	0.065638414	0.105200899	-0.937350513	-0.944790729	-0.465409716
25822	1	31	14883	49.945999	199.045944	-343	" 2,6-Bis(methylthio)-4-phenylpyridine"	C13H13NS2	631	729	87.20%	122913-45-5	 w9n11	314697	" (2S)-N-[3'-(1"",12""-Dicarba-closo-dodecaborane(12)-1""-yl)propionyl]borane-10,2-sultam"	C15H31B10NO3S	518	887	5.36%		 w9n11	696651	" 5-chloro-2,4-dihydroxy-6-methyl-3-(3-methyl-2-butenyl)-benzaldehyde"	C13H15ClO3	461	636	1.00%	53939-17-6	 w9n11	334533	met_513	1250	500	500	500	500	500	500	500	500	536	500	500	500	500	500	500	500	500	10.28771238	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.06608919	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met513	16.22510823	0.012595388	-1.01630962	-1.19171428	-0.907767027	-0.909665007	-0.910817267	-0.949746451	8.965784285	9.406426983	8.965784285	8.999219253	8.965784285	8.965784285	0	0	0	0	0	0	9.060599818	0.989535402	0.048467697	0	0	1	1	C13H13NS2	3.985223001	black	1.475132813	1.416440233	1.482440953	0.971741916	0.914689624	0.741378953	1.174145536	1.588415549	1.185365146	1.272003809	0.761788161	1.627204643	-0.912222436	0.883161486	0.833044147	1.051186264	1.20095916	1.11513983
26489	1	8	14299	47.986	207.131104	130	" 2,2'-di-O-methylstenosporic acid"	C25H32O7	852	852	88.60%		 w9n11	729221	" (4S )-4-(Methoxymethyl)-2-methyl-2-phenyl-1,3-dioxan"	C13H18O3	735	924	5.04%		 w9n11	243255	" p-Nitrophenyl-1,2,5-thiadizole"	C8H5N3O2S	709	709	1.51%		 w9n11	200125	met_544	500	500	500	500	500	500	500	500	500	1320	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.36632221	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met544	16.69264069	0.010481752	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.787442442	-0.949746451	8.965784285	8.965784285	8.965784285	9.432630261	8.965784285	8.965784285	0	0	0	0	0	0	9.05915348	0.989693386	0.048467697	0	0	1	1	C25H32O7	4.31649031	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.133460432	-0.715629857	-0.929047357	-0.632463452	-0.784276622	-0.766680963	-0.747349337	-0.852637451	-0.660161639	-0.634152326	-0.914764625	-0.937350513	-0.63085312	-0.967098111
40121	1	41	1888	6.346	133.013626	-176	" 4-Amino-5-methyl-5H-1,2-oxathiole 2,2-dioxide"	C4H7NO3S	768	768	70.80%		 w9n11	64108	 1-(2-Aminophenyl)ethanone oxime	C8H10N2O	661	685	4.70%		 w9n11	65973	" 3,4-Dihydro-4,4-dimethyl-2H-1,2-benzisothiazine"	C10H13NS	650	672	3.22%		 w9n11	128554	met_896	282210	140458	309531	131403	108318	274982	210563	190905	227979	106013	173764	168876	193207	128112	112980	182033	185561	172668	18.10640958	17.09977927	18.23972438	17.00363869	16.72491348	18.06897766	17.68389242	17.54249536	17.79854141	16.69388166	17.40676969	17.36560479	17.55978784	16.96704609	16.78570788	17.47384049	17.501534	17.39764121	met896	10.56277056	0.102866586	1.296210472	1.111702225	1.533653358	1.405985475	1.40268057	1.396214066	17.26584328	17.81530441	17.6749764	17.15541871	17.1041806	17.4576719	0	0	1	1	0	2	17.44151041	0.989928216	0.15191741	0	0	0	0	C4H7NO3S	20.96023101	black	0.937180396	0.975275477	0.645558147	1.270225656	1.347114126	1.357140355	1.441577807	1.49349601	1.6599201	1.27188703	1.381961396	1.527044098	1.520905795	1.552779969	1.534998133	1.000101627	0.948651624	1.100965768
15578	1	14	15231	51.112999	121.068291	143	 3-D-Propargyl bromide	C3H2DBr	862	933	81.10%		 w9n11	23598	" 3-Chloro-4,5-dihydro-1H-1,2,4-triazol-5-one"	C2H2ClN3O	761	842	5.93%	1003-34-5	 mainlib	46360	" Acetonitrile, bromo-"	C2H2BrN	749	810	3.95%	590-17-0	 w9n11	24668	met_255	500	500	500	500	500	500	500	500	500	500	500	1279	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.32080055	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met255	15.51515152	0.016607011	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.79008134	-0.949746451	8.965784285	8.965784285	8.965784285	9.417456373	8.965784285	8.965784285	0	0	0	0	0	0	9.056118702	0.99002504	0.049713917	0	0	1	1	C3H2DBr	2.368639942	black	0.070883962	0.188092241	0.304593486	-0.508557089	-0.87263631	-0.647933697	-0.566394632	-0.516252703	-0.535185158	-0.318301475	-0.89416719	-0.91438692	-0.560864696	-0.551591553	-0.578114694	-0.595390462	-0.58315225	-0.646681407
28286	1	29	12556	42.138	98.097115	224	 2-(3-Bromo-5-iodobenzyloxy)tetrahydropyran	C12H14BrIO2	853	977	96.80%		 w9n11	669013	" 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane"	C15H21NO5	658	658	1.35%		 w9n11	451012	" 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane isomer"	C15H21NO5	656	656	1.25%		 w9n11	451013	met_591	500	500	500	500	500	500	500	500	500	500	1227	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.26091953	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met591	15.54978355	0.016385697	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.800307501	-0.949746451	8.965784285	8.965784285	8.965784285	9.397496034	8.965784285	8.965784285	0	0	0	0	0	0	9.052126635	0.99046165	0.049713917	0	0	1	1	C12H14BrIO2	2.327996464	black	-0.020947547	-0.223214226	-0.136018879	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.386492163	-0.894633495	-0.952450498	-0.446875359	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47690	1	38	8702	29.207001	326.965942	-402	" 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose"	C15H20O6S	782	873	23.80%		 w9n11	536266	" 2,3-Dihydro-5-[4E)-3-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-4-hexen-1-ynyl]-5-methyl-1,4-dioxepin isomer"	C22H32O3	779	824	21.00%		 w9n11	575331	 2-[(E)-(Methylthio)(1'-oxoacenaphthen-2'-yl)methylamino]-acetate	C18H17NO3S	764	848	12.70%		 w9n11	534703	met_1065	37773	29190	41885	33130	29123	18818	25832	22087	27485	29455	26006	33097	27976	24892	20603	33291	32260	30280	15.20506775	14.83318659	15.35414605	15.01585058	14.82987136	14.19982568	14.65687173	14.43090986	14.74635686	14.84622493	14.66655689	15.01441283	14.77190208	14.60339453	14.3305668	15.02284459	14.97745882	14.88607758	met1065	15.18614719	0.018857283	0.576966165	0.37532643	0.674887829	0.684664943	0.747398969	0.70683542	14.68184921	15.13080013	14.61137948	14.84239822	14.56862114	14.962127	0	1	0	1	0	2	14.82306519	0.990473226	0.052279527	0	0	1	1	C15H20O6S	11.1947797	black	0.308663574	0.314167039	0.503148676	0.654710072	0.621103406	0.455085017	0.69271533	0.625162496	0.70678566	0.721476392	0.690799474	0.82992104	0.728104931	0.710292334	0.615597563	0.744652199	0.714360816	0.661493246
17093	0.964351	257	12499	41.947002	55.05452	-503	 1-Hexadecanol	C16H34O	823	855	6.87%	36653-82-4	 mainlib	20258	 1-Hexadecanol	C16H34O	823	855	6.87%	36653-82-4	 w9n11	302620	 1-Hexadecanol	C16H34O	821	851	6.87%	36653-82-4	 replib	4874	met_298	747683	668441	622349	104902	75510	62702	62272	54000	51360	73609	51263	32062	42735	45641	46622	65572	62543	61466	19.51206721	19.3504407	19.24736431	16.67868266	16.2043801	15.93622384	15.92629599	15.72067179	15.64835758	16.16759455	15.64563029	14.9685768	15.3831305	15.47804278	15.50872327	16.00079228	15.9325608	15.90750098	met298	11.53246753	0.073249478	1.020263539	1.53519225	0.998712492	0.937633276	0.959109463	0.978883958	16.27309553	19.36995741	15.76510845	15.59393388	15.45663219	15.94695135	0	1	1	1	1	4	16.42651666	0.990660155	0.126436997	0	0	0	0	C16H34O	1.312478065	black	0.183861424	0.378687276	0.38732799	-0.003986683	-1.021077498	-0.176501684	0.040610537	-0.042878651	0.003722123	0.009513858	0.036178841	-0.91438692	-0.248646645	-0.069128755	-0.914764625	0.02923801	-0.13861375	0.122690044
22987	1	110	12499	41.947002	55.05452	-625	 1-Hexadecanol	C16H34O	770	838	10.30%	36653-82-4	 mainlib	20258	 1-Hexadecanol	C16H34O	770	838	10.30%	36653-82-4	 w9n11	302620	 1-Hexadecanol	C16H34O	766	831	10.30%	36653-82-4	 replib	4874	met_434	747683	668441	622349	104902	75510	62702	62272	54000	51360	73609	51263	32062	42735	45641	46622	65572	62543	61466	19.51206721	19.3504407	19.24736431	16.67868266	16.2043801	15.93622384	15.92629599	15.72067179	15.64835758	16.16759455	15.64563029	14.9685768	15.3831305	15.47804278	15.50872327	16.00079228	15.9325608	15.90750098	met434	11.53246753	0.073249478	1.020263539	1.53519225	0.998712492	0.937633276	0.959109463	0.978883958	16.27309553	19.36995741	15.76510845	15.59393388	15.45663219	15.94695135	0	1	1	1	1	4	16.42651666	0.990660155	0.126436997	0	0	0	0	C16H34O	1.312478065	black	0.632523181	0.505142411	0.481127783	-0.714295939	-0.230884826	-0.348917377	-0.387187336	0.368922221	0.111243848	-0.003476251	-0.89416719	-0.124267504	-0.912222436	-0.902007961	-0.914764625	-0.060212972	-0.09692562	-0.159801026
937	0.99231	82	10470	35.139	69.06971	-1589	" 9-Tricosene, (Z)- (CAS)"	C23H46	551	847	5.87%	27519-02-4	 w9n11	524080	 Oxacyclododecan-2-one	C11H20O2	542	579	4.26%	1725-03-7	 mainlib	2641	 Oxacyclododecan-2-one	C11H20O2	542	579	4.26%	1725-03-7	 w9n11	141616	met_21	47928	31212	25309	500	5126	500	500	500	500	500	500	500	500	500	500	500	500	500	15.54858112	14.92981318	14.62736288	8.965784285	12.32361776	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met21	10.97835498	0.089047706	-0.702866683	0.348518993	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.08506211	15.0352524	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.17967791	0.990705423	0.137896733	0	0	0	0	C23H46	1.96561399	black	0.730311905	0.77403527	0.445832797	1.081712956	1.127075124	1.149336779	1.226720674	1.313509178	1.449721111	1.050292206	1.172161362	1.296905923	1.306125938	1.359795867	1.323718304	0.77870012	0.735148659	0.907074831
8792	1	3	8597	28.855001	93.050552	-579	 4-Chloro-3-nitrophenyl Phenyl sulfate	C12H8ClNO6S	651	651	77.90%		 w9n11	539090	" 2,2-Difluoro-4-iodo-5-phenoxy-1-pheny-1-pentanone"	C17H15F2IO2	592	592	14.10%		 w9n11	697584	" (2R)-N-{N-[bis(Methylthio) methylidene]glycyl}-bornane-10,2-sultam"	C15H24N2O3S3	572	572	6.41%		 w9n11	636877	met_137	500	500	500	500	500	500	1163	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.18363538	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met137	16.70995671	0.010410436	-1.01630962	-1.313702649	-0.792085242	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	9.37173465	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.046974358	0.991025721	0.048467697	0	0	1	1	C12H8ClNO6S	3.22476343	black	-0.151190034	-0.023915731	-0.012392584	-1.031289174	-1.021077498	-0.185465583	-0.131640824	-0.899620229	-0.258964304	-0.952450498	-0.182900631	-0.91438692	-0.11469539	-0.902007961	-0.140151991	-0.937350513	-0.944790729	-0.967098111
6500	1	15	8335	27.976002	82.058365	-234	 [1-(4-Butylphenyl)-2-phenyl-2-propanol	C19H24O	830	950	67.20%		 w9n11	377237	 syn/anti-2-Nitro-1-p-tolylpropan-1-ol	C10H13NO3	798	914	17.90%		 w9n11	168420	 o-thiocyanato-benzyl isothiocyanate	C9H6N2S2	775	887	6.55%	78672-48-7	 w9n11	196483	met_78	500	500	1146	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	10.16239133	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met78	14.11255411	0.028403833	-1.01630962	-1.203186601	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.364653299	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.045558088	0.991180887	0.066500551	0	0	1	1	C19H24O	2.933169829	black	0.301138708	0.340524891	0.356221767	1.611598409	1.722997785	1.776923228	1.80330468	1.812238812	1.798073017	1.844201987	2.008445146	2.11637267	1.755299616	1.789988771	1.783191264	1.920814307	2.000465851	1.949242605
31874	1	144	12055	40.457001	57.070068	-1302	 Hexadecanenitrile	C16H31N	625	708	18.60%	629-79-8	 replib	2229	 Hexadecanenitrile	C16H31N	625	708	18.60%	629-79-8	 w9n11	287125	 Octadecanenitrile	C18H35N	612	743	12.00%	638-65-3	 replib	6188	met_754	95222	102599	102380	22536	23395	19544	23323	21617	19689	25554	17843	17195	500	24441	23781	25287	26434	29069	16.53900731	16.64665714	16.64357439	14.45994385	14.51391261	14.25443815	14.50946575	14.3998787	14.26510222	14.64126152	14.12307058	14.0697015	8.965784285	14.57701569	14.53752176	14.62610827	14.69010713	14.82719382	met754	14.51082251	0.02442241	0.500882295	0.779235419	0.613558632	0.155053172	0.58677059	0.638277197	14.40943153	16.60974628	14.39148222	14.2780112	12.69344058	14.71446974	0	1	1	1	0	3	14.53743	0.991195248	0.061282158	0	0	1	1	C16H31N	1.410635158	black	0.099500601	0.172015853	-0.053228255	2.133157699	2.13993725	2.048749782	0.744701699	0.400668736	-0.894633495	0.764622897	0.344797507	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.346404477	0.518223616	0.290640866
46941	1	94	4162	13.975	281.05188	103	" Cyclotetrasiloxane, octamethyl-"	C8H24O4Si4	915	919	24.40%	556-67-2	 replib	32127	" Cyclotetrasiloxane, octamethyl-"	C8H24O4Si4	915	919	24.40%	556-67-2	 w9n11	452318	" Cyclotetrasiloxane, octamethyl- (CAS)"	C8H24O4Si4	915	919	24.40%	556-67-2	 w9n11	452320	met_1025	6.22E+06	4.39E+06	4.77E+06	2.50E+06	3.02E+06	3.43E+06	3.07E+06	3.21E+06	3.94E+06	2.56E+06	2.88E+06	3.22E+06	3.45E+06	3.03E+06	2.93E+06	2.64E+06	2.67E+06	3.10E+06	22.56848315	22.06578951	22.18555784	21.25349666	21.52611712	21.70977715	21.54980722	21.61414187	21.9097642	21.28771238	21.45763738	21.61862926	21.71816493	21.53088636	21.48246923	21.3321065	21.34840831	21.56383678	met1025	16.83116883	0.009924167	2.47575168	2.330757403	2.65918733	2.679261216	2.622820515	2.489270201	21.49646364	22.27327683	21.69123776	21.45465967	21.57717351	21.41478386	0	0	1	0	1	2	21.68222633	0.99143249	0.048467697	0	0	1	1	C8H24O4Si4	20.11104687	black	2.347165605	2.249154514	2.395952089	2.39298302	2.496322308	2.537949712	2.656963061	2.629300908	2.691298021	2.555110926	2.578900775	2.734449843	2.690542734	2.691485896	2.655755017	2.496689509	2.472668029	2.498453065
43597	1	10	622	2.098	77.022179	-1008	" 4-tert-Butyl-1,3-oxazolidine-2-thione"	C7H13NOS	608	872	43.90%		 w9n11	84920	 Methyl (R)-(-)-4-methoxycarbonyl-2-(m-methoxyphenyl)-4-methyl-2-butenoate	C16H20O5	569	769	10.40%		 w9n11	442870	 4-Oxo-4-phenylbutanenitrile	C10H9NO	563	733	8.13%		 w9n11	85435	met_955	59037	58364	55277	28437	30306	68092	41742	37149	41383	43404	17194	24730	136835	89980	93515	26002	19668	19844	15.84933179	15.83279114	15.7543917	14.79548165	14.88731583	16.05519769	15.34921211	15.18103576	15.33675061	15.40554038	14.06961759	14.59397462	17.06207777	16.45731675	16.51291017	14.66633498	14.26356264	14.27641524	met955	16.29437229	0.012258202	0.733385487	0.560889022	0.864934307	1.284582945	0.704733464	0.552256458	15.24599839	15.81217154	15.28899949	14.68971086	16.6774349	14.40210429	0	0	1	0	1	2	15.37408422	0.991668718	0.048467697	0	0	1	1	C7H13NOS	36.71219209	black	0.361383388	0.232182299	0.262700439	0.638995076	0.433078878	0.603374919	0.542714816	0.541187562	0.564781164	0.942127877	0.690351938	0.527178592	0.727536338	0.541412893	0.464331304	0.702015249	0.543709833	0.469453602
9752	1	15	1950	6.554	96.062874	-1230	" N-[(3-Azido-5-methyl-2-phenyl-1,2-diazaol-4-yl)methylene]-N'-(1-azido-4-methylbenzyl)imine"	C19H17N9	570	902	42.50%		 w9n11	628544	 [(1S)-endo]-Bornyl-2-Isopropoxyphenylacetate	C21H30O3	537	849	11.10%		 w9n11	543357	" 8-Butyl-1-methyl-9-[(2'-mesyloxy)ethy])-9H-purine-2,6(1H,3H)-dione"	C13H20N4O5S	536	538	10.70%		 w9n11	573031	met_149	1092	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.09275714	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met149	15.65367965	0.015738588	-1.01630962	-1.209704874	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.341441903	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.040915808	0.991689833	0.048467697	0	0	1	1	C19H17N9	14.65713671	black	-0.59678659	-0.670779275	-0.543803269	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.396699007	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.656465344	-0.944790729	-0.738706277
24202	0.999849	106	12971	43.531002	178.064453	-830	" Ethyl 2,2-difluoro-2-(2-quinolinyl)acetate"	C13H11F2NO2	606	929	42.50%		 w9n11	326301	" ethyl 3-methylthio-2H-1,4-benzoxazine-2-carboxylate"	C12H13NO3S	596	914	30.00%	121583-20-8	 w9n11	326130	" 4,16-Dibromo-8,9?27,28?29,30?31,32-tetrabenzo-pentadecacyclo[24.2.2.2(7,10).0(2,22).0(2,25).0(3,14).0(4,21).0(5,13).0(6,11).0(6,20)."	C48H34Br2	581	839	18.20%		 w9n11	814507	met_474	8962	69380	98452	29590	20126	17881	23812	15387	17554	39317	17012	12539	19168	17497	14556	37164	20911	36809	13.12960501	16.08223222	16.58713289	14.85282208	14.29677285	14.1261398	14.53940118	13.90942436	14.09951219	15.26286562	14.05426514	13.61413468	14.22641219	14.09481996	13.82932634	15.18161817	14.35197444	15.16777094	met474	4.363636364	0.627593009	0.50524698	0.409065969	0.555498124	0.537151037	0.595583741	0.689820063	14.42524491	15.26632337	14.18277924	14.31042181	14.05018616	14.90045451	0	1	1	1	0	3	14.54203302	0.991968928	0.651638718	0	0	0	0	C13H11F2NO2	4.09052043	black	1.445570416	1.382992194	1.367397271	1.435103713	1.369402967	1.145742693	1.061643053	0.983096312	0.886556102	1.287633448	1.098203102	0.954033074	1.169200435	1.191164419	1.210270298	1.347779511	1.270554532	1.357954281
41527	1	16	682	2.299	158.990662	160	" 4-tert-Butyl-1,3-oxazolidine-2-thione"	C7H13NOS	932	948	64.10%		 w9n11	84920	" 4-(1,3-dithian-2-ylidene)-2-hydroxy-2,3-dimethylbutanoic acid ethyl ester"	C12H20O3S2	882	882	13.10%	106520-16-5	 w9n11	397075	 [(Trimethylsilyl)oxy]-trifluorosilane	C3H9F3OSi2	874	919	9.73%		 w9n11	116027	met_922	71032	92691	74641	71124	82777	65999	79861	76155	62882	65341	73332	87288	73133	86140	84312	97326	84960	98302	16.11618149	16.50014164	16.18768069	16.11804884	16.33694234	16.01015654	16.28520352	16.21665114	15.94035948	15.99570091	16.16215527	16.41349571	16.15823492	16.3943957	16.36345036	16.57053764	16.37449615	16.58493315	met922	9.852813853	0.130988764	0.987394692	0.685045327	1.105895911	1.179255996	1.12956387	1.13439579	16.15504924	16.26800127	16.14740471	16.19045063	16.30536033	16.50998898	0	1	0	0	0	1	16.28424119	0.992066444	0.17919689	0	0	0	0	C7H13NOS	69.1564428	black	-0.507459365	-0.413558649	-0.318016477	1.680273802	1.560879753	1.658393985	1.430730272	1.37783514	1.299476732	0.019802774	0.140351895	0.127209861	0.848415429	0.60567401	0.607080599	0.315978791	0.30442021	0.289805816
12830	1	16	3155	10.596	109.065979	-449	" Benzene, (methylthio)- (CAS)"	C7H8S	654	881	76.50%	100-68-5	 w9n11	28832	" (Z)-2,6,6-Trimethyl-?-(1-propenyl)-2-cyclohexane-1-methanol"	C13H22O	571	991	7.49%	52610-46-5	 w9n11	167135	 p-Methoxyphenyl salicylate	C14H12O4	549	655	2.96%	10268-61-8	 w9n11	306652	met_207	1052	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	10.03891899	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met207	15.65367965	0.015738588	-1.01630962	-1.214673093	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	9.323495853	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	9.037326598	0.992083686	0.048467697	0	0	1	1	C7H8S	10.2931275	black	-1.418631617	-1.255579027	-1.266897303	2.670046134	2.808495054	2.773528019	2.967875063	2.912668272	2.893836703	2.939669424	2.893507713	-0.91438692	2.946833558	3.008927057	-0.914764625	2.85394776	2.810672576	2.797749738
20641	1	8	13985	46.932999	150.076019	-192	" 1',3',4-Triphenylspiro[1'H-4,1,2-thiadiazole-(6,5')-6,7-dihydropyrazolo[1,5,4-ef][1,5]benzodiazepine]"	C29H21N5S	785	785	45.60%		 w9n11	751505	" 5-hydroxy-13-oxatricyclo[8,2,1,0(2,9)]trideca-2(9),11-dien-11,12-dicarbonic acid diethylester"	C18H24O6	784	822	43.80%	108645-46-1	 w9n11	555980	 3-Selenaheptadecanoic acid	C17H36OSe	695	695	3.78%		 w9n11	555829	met_365	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	1046	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.03066714	met365	13.47186147	0.036125567	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.85210157	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.320745235	0	0	0	0	0	0	9.036776475	0.99214408	0.076784538	0	0	1	1	C29H21N5S	3.197665229	black	1.012389602	0.828177571	0.882560684	0.996474577	0.968734426	1.024357684	1.007577305	0.981783513	0.922293543	1.178196069	1.036688481	0.947707373	1.124168903	1.063805902	1.016687529	1.195604673	1.121742969	1.08567299
30727	1	17	12981	43.563999	354.279755	-135	" 1,2-Dihydro-1-methyl-2,4-diphenyl-6-(1-pyrrolidyl)-3H-indazol-3-one"	C24H23N3O	859	859	80.40%		 w9n11	625195	" 4,6-Dimethoxy-3-phenyl-2-indolylbenzofuran"	C24H19NO3	796	796	13.50%		 w9n11	625179	" 2-(4,6-dimethoxy-2-phenyl-7-Indolyl)benzimidazole"	C23H19N3O2	772	772	4.51%		 w9n11	625095	met_714	1677	500	500	638	500	500	570	683	680	500	500	500	500	500	500	500	500	500	10.71166697	8.965784285	8.965784285	9.317412614	8.965784285	8.965784285	9.154818109	9.415741768	9.409390936	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met714	16.83116883	0.009924167	-0.983646336	-1.152591479	-0.806999792	-0.909665007	-0.920334869	-0.949746451	9.082993728	9.547745181	9.326650271	8.965784285	8.965784285	8.965784285	0	0	1	1	1	3	9.154349661	0.992205243	0.048467697	0	0	1	1	C24H23N3O	8.132397464	black	-1.418631617	1.346185784	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
44680	1	23	10724	35.992001	186.049454	167	" 3,4,5-Trimethyl-1-phenylpyrazole"	C12H14N2	916	947	29.80%	10252-57-0	 w9n11	146892	 6-Methoxy-1-azulenecarbaldehyde	C12H10O2	901	932	18.10%		 w9n11	146815	" 1,4-dihydrodibenzothiophene"	C12H10S	899	930	16.60%	109644-16-8	 w9n11	146857	met_980	23200	18627	18341	24193	19410	20083	22323	20792	19158	69746	23893	22616	23002	17306	17454	28516	21717	20924	14.50183718	14.18510772	14.16278468	14.56230206	14.2445125	14.29368717	14.4462433	14.34374092	14.22565934	16.08982286	14.54430039	14.46505617	14.48947169	14.07898469	14.09127008	14.79948401	14.4065372	14.35287105	met980	15.35930736	0.017638855	0.488871407	0.142605311	0.598690024	0.585321821	0.801261728	0.584745053	14.36683391	14.28324319	14.33854785	15.03305981	14.21990882	14.51963075	1	1	0	1	0	3	14.47887809	0.992261543	0.050449918	0	0	1	1	C12H14N2	5.169188954	black	-0.150321558	-0.170897187	-0.165609562	-0.01945788	-0.061660343	-0.100503611	0.132970381	0.13515736	0.079424686	0.54839048	0.163977605	0.136630668	0.129941137	0.120357223	0.093506721	0.289399583	0.184890486	0.07614974
47637	1	16	7077	23.755001	326.965942	-190	 n-Hexadecyloxy(triethyl)silane	C22H48OSi	867	867	29.40%		 w9n11	600476	" 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose"	C15H20O6S	861	861	23.10%		 w9n11	536266	" 2,3-Dihydro-5-[4E)-3-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-4-hexen-1-ynyl]-5-methyl-1,4-dioxepin isomer"	C22H32O3	855	855	18.20%		 w9n11	575331	met_1060	4204	3277	500	2042	2317	4135	500	4023	3266	500	4573	4809	5133	3961	3920	4740	6462	5902	12.03754695	11.67815996	8.965784285	10.99576715	11.17804233	12.01367161	8.965784285	11.97405602	11.67330908	8.965784285	12.1589252	12.23152121	12.32558655	11.95164899	11.93663794	12.21067134	12.65776504	12.52698821	met1060	11.87878788	0.064728174	-0.339459869	-0.788351654	-0.377969326	-0.026132638	-0.31048358	0.016808124	11.39582703	10.8938304	10.87104979	11.11874357	12.07129116	12.46514153	1	1	1	0	0	3	11.48401129	0.992321128	0.116747655	0	0	0	0	C22H48OSi	13.76408875	black	-0.568238953	-0.529918706	-1.266897303	-0.465584698	-0.401556016	-0.151238893	-0.929047357	-0.060305428	-0.144555193	-0.952450498	-0.006388944	0.027388702	0.036979042	-0.048080441	-0.067296516	-0.036268377	0.074152584	0.012540165
42393	1	86	12666	42.507	185.123642	-401	 4-Phenoxyphenoxyethyl mercaptane	C14H14O2S	651	742	58.60%		 w9n11	312029	" 11-Ethoxy-10-oxa-13-thiatricyclo[8,4,0,0(2,6)]trideca-pentaene"	C14H14O2S	557	626	4.80%		 w9n11	312015	" Sebacic acid, 2-ethylbutyl isobutyl ester"	C20H38O4	546	632	3.29%		 mainlib	172845	met_937	500	500	500	500	18213	500	41477	500	500	500	500	11299	21032	32145	500	14737	500	500	8.965784285	8.965784285	8.965784285	8.965784285	14.15268096	8.965784285	15.34002393	8.965784285	8.965784285	8.965784285	8.965784285	13.46390747	14.36029843	14.97230673	8.965784285	13.84715525	8.965784285	8.965784285	met937	10.51082251	0.10472368	-0.532129527	-1.313702649	-0.302287897	0.170950931	-0.487944175	-0.497905746	10.69474984	8.965784285	11.09053083	10.46515868	12.76612981	10.59290794	1	0	1	0	1	3	10.77610231	0.992450659	0.154239768	0	0	0	0	C14H14O2S	4.355133084	black	-0.323377846	-0.097840272	-0.110722774	0.105553294	-0.239198615	-0.392080702	-0.929047357	-0.899620229	-0.894633495	-0.540909774	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.136533721	-0.439140577	-0.944790729	-0.232386625
30531	1	37	9988	33.521999	73.043678	-747	 THALICPUREINE	C22H27NO5	588	630	38.00%		 w9n11	653001	" 1,1,1,3,5,7,9,11,11,11-Decamethyl-5-(trimethylsiloxy)hexasiloxane"	C13H42O6Si7	587	712	36.50%	50694-26-3	 mainlib	42769	" 1,1,1,3,5,7,9,11,11,11-Decamethyl-5-(trimethylsiloxy)hexasiloxane"	C13H42O6Si7	587	712	36.50%	50694-26-3	 w9n11	763686	met_694	80291	30274	40363	3158	3527	1586	4246	500	4708	500	500	1214	500	5046	500	863	5749	2192	16.29295066	14.88579169	15.30074579	11.62479546	11.78422586	10.63117706	12.05188866	8.965784285	12.20089861	8.965784285	8.965784285	10.24555271	8.965784285	12.30092449	8.965784285	9.753216749	12.48909532	11.09803208	met694	12.19047619	0.05785194	-0.352253579	0.475476293	-0.315876461	-0.591726064	-0.797314682	-0.357210137	11.34673279	15.49316271	11.07285718	9.392373759	10.07749769	11.11344805	0	1	1	1	1	4	11.42986788	0.992726505	0.107199151	0	0	0	0	C22H27NO5	2.178977393	black	-1.418631617	-1.255579027	-0.058755758	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
34642	1	14	727	2.45	79.001236	170	" Osmium, [methyl 2-(1,1-dimethylethyl)-4,5-dihydroxy-3-oxazolidinecarboxylato(2-)-O4,O5]dioxobis(pyridine)-, [OC-6-44-[2R-(2?,4?"	C19H25N3O7Os	968	999	19.70%	116842-31-0	 w9n11	799443	 (Bromomethyl)acetylene	C3H3Br	912	999	3.76%		 w9n11	23597	" (all-Z)-2,3-Epoxypentadeca-6,9,12-trienol"	C15H24O2	912	999	3.76%		 w9n11	284525	met_821	6.88E+06	6.51E+06	6.80E+06	4.35E+06	3.24E+06	3.66E+06	5.09E+06	4.63E+06	4.04E+06	1.37E+06	3.02E+06	2.99E+06	4.14E+06	4.15E+06	3.85E+06	4.45E+06	4.18E+06	4.07E+06	22.71397713	22.63422611	22.69710332	22.05258397	21.62756238	21.80341222	22.27923423	22.14258076	21.94592386	20.38574446	21.52611712	21.51171405	21.98119934	21.98467991	21.87642702	22.08537391	21.99507151	21.95659736	met821	16.55411255	0.01106949	2.568106167	2.44212149	2.780958856	2.784752166	2.53330472	2.654500703	21.82785286	22.68176885	22.12257962	21.14119188	21.94743542	22.01234759	0	0	1	0	0	1	21.98106467	0.993029827	0.048467697	0	0	1	1	C19H25N3O7Os	32.24540245	black	-0.565116049	-0.559783886	-0.591163407	-0.46954184	-0.656416592	-0.996562187	-0.929047357	-0.392384947	-0.894633495	-0.952450498	-0.43777366	-0.451256581	-0.325752359	-0.902007961	-0.914764625	-0.321641259	-0.338205702	-0.615378441
47183	1	41	6156	20.665001	281.051239	-118	" 9-(Methylthio)-8H-acenaphtho[1,2-c]pyrrole-7-carboxylic Acid"	C16H11NO2S	888	897	20.00%		 w9n11	412343	" 7,7-Bis(methylthio)-6-methyl-1-(2-thienyl)-2,4,6-heptatriien-1-one"	C14H16OS3	888	892	20.00%		 w9n11	452955	" 2-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one"	C16H11NO2S	886	895	18.40%	70453-75-7	 w9n11	412332	met_1038	175565	110033	205341	79173	80518	188741	112591	98631	129701	86274	118766	108190	126215	74057	63976	124086	150234	109826	17.42164574	16.74757674	17.64766219	16.2727209	16.29702372	17.52604833	16.78073198	16.58975354	16.98483008	16.39663823	16.85776236	16.72320763	16.94552385	16.17634849	15.96524317	16.92098083	17.19685183	16.74486011	met1038	10.96103896	0.08958806	1.138178963	0.962421145	1.284115733	1.194746105	1.261844909	1.257152391	16.69859765	17.27229489	16.7851052	16.65920274	16.36237184	16.95423092	0	0	1	1	0	2	16.80664112	0.993571382	0.138338258	0	0	0	0	C16H11NO2S	13.60034964	black	0.922305272	0.826336863	1.138621301	1.004967788	1.031965243	1.377603857	1.297941898	1.227484898	1.326920403	1.162817213	1.30001297	1.322704544	1.342190177	1.160141475	1.081906662	1.271751178	1.326887212	1.172818783
37015	1	28	6156	20.665001	281.051239	-197	" 2-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one"	C16H11NO2S	873	886	21.60%	70453-75-7	 w9n11	412332	" 9-(Methylthio)-8H-acenaphtho[1,2-c]pyrrole-7-carboxylic Acid"	C16H11NO2S	870	883	19.10%		 w9n11	412343	 1-Amino-1-ortho-chlorophenyl-2-(2-quinoxalinyl)ethene	C16H12ClN3	867	880	16.80%	69737-10-6	 w9n11	412380	met_846	175565	110033	205341	79173	80518	188741	112591	98631	129701	86274	118766	108190	126215	74057	63976	124086	150234	109826	17.42164574	16.74757674	17.64766219	16.2727209	16.29702372	17.52604833	16.78073198	16.58975354	16.98483008	16.39663823	16.85776236	16.72320763	16.94552385	16.17634849	15.96524317	16.92098083	17.19685183	16.74486011	met846	10.96103896	0.08958806	1.138178963	0.962421145	1.284115733	1.194746105	1.261844909	1.257152391	16.69859765	17.27229489	16.7851052	16.65920274	16.36237184	16.95423092	0	0	1	1	0	2	16.80664112	0.993571382	0.138338258	0	0	0	0	C16H11NO2S	13.60034964	black	1.608345351	1.473003866	1.540212483	1.698523261	1.684775632	1.718475149	1.690868793	1.632529655	1.591852833	1.843117169	1.708684309	1.612572754	1.797342344	1.754898804	1.699571056	1.876036494	1.813442049	1.775537889
33407	1	21	10822	36.32	57.070057	-151	" Dodecane, 2,6,10-trimethyl-"	C15H32	897	897	14.00%	3891-98-3	 mainlib	25322	" Dodecane, 2,6,10-trimethyl-"	C15H32	897	897	14.00%	3891-98-3	 w9n11	216769	" Dodecane, 2,6,10-trimethyl- (CAS)"	C15H32	897	897	14.00%	3891-98-3	 w9n11	216770	met_804	52900	52161	43072	39498	58309	41420	41333	36579	35802	41081	40206	33451	45583	52385	51264	157839	63814	50806	15.6909801	15.67068391	15.39446269	15.26949198	15.83143096	15.33803993	15.33500646	15.15872801	15.12775256	15.32618368	15.29512319	15.02976172	15.47620826	15.67686615	15.64565843	17.2680942	15.96158535	15.63271126	met804	16.60606061	0.010845459	0.799246537	0.498577409	0.842210394	0.978373205	0.852668839	1.073664063	15.47965429	15.58537557	15.20716235	15.21702286	15.59957761	16.2874636	0	1	1	0	0	2	15.5793204	0.993602667	0.048467697	0	0	1	1	C15H32	1.571312142	black	0.832581617	0.902076845	0.967306882	1.248946613	1.698331304	1.000187547	1.132299948	1.079923705	1.087970271	1.240921555	1.258088148	1.200544712	1.105965773	1.312001367	1.39792158	1.275475778	1.111464833	1.129776712
44794	1	22	3998	13.425	208.033249	-628	 2-(2-Phenylethyl)-1-(methyliminomethyl)benzene	C16H17N	709	822	29.50%		 w9n11	247374	 3-acetyl-1-methyl-9H-carbazole	C15H13NO	703	815	23.20%	97039-94-6	 w9n11	247121	 6-Methoxy-2-phenylindole	C15H13NO	699	811	19.60%		 w9n11	247199	met_981	56123	33337	70973	26005	26216	51455	33353	35731	36811	30759	33549	33132	33116	22690	19150	37176	39912	33913	15.77630451	15.02483666	16.11498267	14.66650142	14.67815996	15.65102365	15.02552891	15.12488867	15.16784932	14.90872098	15.03398214	15.01593767	15.0152408	14.46976899	14.22505677	15.18208393	15.28453495	15.04955079	met981	9.835497836	0.131752695	0.664514768	0.515400902	0.813369248	0.684809574	0.787526927	0.764814845	14.99856168	15.63870795	15.10608897	14.9862136	14.57002219	15.17205656	0	0	1	1	0	2	15.09461785	0.993636396	0.17919689	0	0	0	0	C16H17N	15.49595896	black	-0.474280919	-0.550107325	-0.404635363	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
31157	1	13	1387	4.665	54.03413	-1163	 6-Nitroplumbagin	C11H7NO5	640	802	33.90%		 w9n11	273823	" Tricarbonyl-[(1,2,3,4,5,6-?-benzylidene)phenylamine]-chromium"	C16H11CrNO3	626	758	21.20%		 w9n11	509967	" 2,3,5,6,7,8-Hexahydro-1,2,4-benzotriazin-4-oxide-[3-spiro-1]-2-oximinocyclohexane"	C12H18N4O2	609	691	11.60%		 w9n11	322748	met_738	13427	12620	15584	11484	8066	7079	12224	10848	9457	10533	6956	4827	7032	5855	9726	8060	7763	9609	13.71284938	13.62342429	13.92777796	13.48733762	12.97763769	12.78932986	13.57742883	13.40514146	13.20716688	13.36262878	12.76404222	12.23691111	12.77971936	12.51545346	13.24763088	12.97656412	12.92239857	13.23017058	met738	14.90909091	0.020975691	0.131681188	-0.001998031	0.334819627	0.195039904	0.163316167	0.176526309	13.08476839	13.75468388	13.39657906	12.7878607	12.84760123	13.04304443	0	0	1	1	1	3	13.16595386	0.993833681	0.054789515	0	0	1	1	C11H7NO5	11.58287889	black	0.835275212	0.851297915	0.967306882	0.915353644	0.95745914	1.046889055	-0.929047357	-0.899620229	-0.894633495	1.150073753	-0.89416719	1.382502157	1.446057996	1.41101371	1.377101068	-0.937350513	-0.944790729	-0.967098111
33491	1	13	9954	33.408001	71.085442	-334	" (E)-Deca-1,6-dien-3-one"	C10H16O	822	993	25.00%		 w9n11	72113	 9-Hydroxyinalool	C10H18O2	810	979	16.60%		 w9n11	109773	" (2E)-1-O-Acetyl-3,7-dimethyl-2-octen-1-ol 6,7-epoxide"	C12H20O3	801	969	12.10%		 w9n11	215281	met_808	24812	32439	19514	23942	26331	21457	23408	23907	27136	19997	23731	21873	31326	32207	30403	19742	21739	34504	14.59875041	14.98544173	14.25222191	14.54725605	14.68447469	14.38916076	14.51471405	14.54514548	14.72792045	14.28749596	14.53448528	14.41686349	14.93507294	14.97508666	14.89192607	14.26898053	14.40799796	15.074476	met808	17.54112554	0.007487344	0.537369261	0.23118169	0.670305986	0.788842473	0.624702635	0.601941621	14.54029717	14.61213802	14.59592666	14.41294824	14.93402856	14.58381816	0	0	1	0	0	1	14.62777193	0.994019953	0.048467697	0	0	1	1	C10H16O	2.127796931	black	-0.027419423	0.011550232	0.072841286	0.215947495	0.272478714	0.392841214	0.762137948	0.700800152	0.668062264	0.865374358	1.03394429	0.974580233	0.670083752	0.631825517	0.726879225	0.930355273	0.898729455	0.90336568
32679	1	14	2309	7.758	95.012794	-107	 Furfural	C5H4O2	929	931	50.70%	98-01-1	 replib	14690	 2-Furancarboxaldehyde (CAS)	C5H4O2	917	919	50.70%	98-01-1	 w9n11	7987	 Furfural	C5H4O2	916	918	50.70%	98-01-1	 mainlib	69377	met_790	213403	216966	240121	145477	128648	111237	169929	131931	133761	86411	102081	95911	104206	104271	157942	131764	134560	131222	17.70322093	17.72710946	17.87340206	17.15043155	16.9730695	16.76327722	17.37457256	17.00942407	17.02929801	16.39892736	16.63935484	16.54940867	16.66907882	16.66997844	17.26903534	17.00759673	17.03789009	17.00165009	met790	17.43722944	0.007803804	1.212300019	1.096607616	1.383659798	1.339743975	1.225114323	1.27409254	16.96225942	17.76791081	17.13776488	16.52923029	16.8693642	17.0157123	0	0	1	1	0	2	17.0639965	0.994037911	0.048467697	0	0	1	1	C5H4O2	12.24707321	black	0.171428983	0.288965835	0.410368001	0.538782636	0.783744877	0.596938412	0.615025911	0.519414702	0.563472076	0.643985421	0.668326177	0.618624447	0.55639648	0.655131456	0.68531001	0.643582061	0.711101452	0.539610964
41504	1	18	5348	17.954	180.019272	-521	" 2-Fluoro-3-(trifluoromethyl)phenol, isopropyl ether"	C10H10F4O	733	733	39.10%		 mainlib	167311	 Trimethyl (Z)-?-methylthio-?-(hydroxyimino)orthotrithioacetate	C6H13NO2S3	705	952	11.30%		 w9n11	257232	 2-Fluoro-3-(trifluoromethyl)phenol	C7H4F4O	701	702	9.54%	207291-85-8	 mainlib	167313	met_921	9525	9041	8301	8170	7084	8944	7303	7608	6455	31866	6794	9472	6248	6176	6217	10378	7701	7645	13.21750338	13.14226664	13.01906943	12.99612036	12.7903485	13.12670447	12.83427352	12.89330153	12.65620138	14.95973031	12.7300455	13.20945337	12.60917874	12.59245704	12.60200286	13.34124082	12.91083008	12.90030079	met921	15.06493506	0.019757635	0.099758415	-0.174544365	0.165748095	0.124929655	0.405196687	0.178970548	12.97105778	13.12627982	12.79459214	13.63307639	12.60121288	13.05079056	0	1	0	1	0	2	13.04119036	0.994622225	0.053276806	0	0	1	1	C10H10F4O	10.02669444	black	1.23482744	1.174876181	1.235422038	0.943947914	0.947817596	1.029192521	1.056787733	1.075626032	1.056817229	1.090719939	1.061201544	1.096787397	1.14231678	1.069577552	1.101386373	1.029725793	1.006666222	0.987247685
19985	1	24	8352	28.033001	146.036652	-1449	" 3(S)-Isobutyl-3,4-dihydro-2-ethoxy-1,4-benzodiazepin-5(5H)-one"	C15H20N2O2	554	696	40.20%		 w9n11	352772	" 2-Methyl-4H-3,1-benzoxazine"	C9H9NO	540	763	25.20%		 w9n11	61808	" 2-Phenyl-1,3,4-oxadiazole"	C8H6N2O	512	642	7.27%		 w9n11	60222	met_343	20455	7152	6458	2859	2544	2559	2314	2456	2188	3971	2368	2294	4070	500	500	2351	2506	2672	14.32016592	12.80413102	12.65687173	11.4812949	11.31288296	11.32136443	11.17617315	11.26209485	11.09539702	11.95528665	11.20945337	11.16364968	11.99081308	8.965784285	8.965784285	11.19905882	11.2911707	11.38370429	met343	11.51515152	0.073701498	-0.345774702	-0.136396336	-0.287588089	-0.62479092	-0.21746357	-0.307386311	11.37184743	13.26038955	11.17788834	11.44279656	9.974127216	11.29131127	0	1	0	1	1	3	11.42930259	0.994972995	0.126612398	0	0	0	0	C15H20N2O2	5.209454814	black	-1.418631617	-1.255579027	-1.266897303	0.353704533	0.415951486	0.600487601	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47626	1	67	9649	32.384998	281.051178	-762	" 1-Methyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxyisochromene"	C20H22O5	710	823	63.80%	93772-22-6	 w9n11	569930	" Cycloheptasiloxane, tetradecamethyl-"	C14H42O7Si7	671	675	15.00%	107-50-6	 replib	32120	" Cycloheptasiloxane, tetradecamethyl-"	C14H42O7Si7	671	675	15.00%	107-50-6	 w9n11	777330	met_1059	94471	74503	102466	50000	44013	71443	55828	46112	47637	67255	51836	40470	58344	39424	40068	63376	55140	53735	16.52758391	16.1850109	16.64478575	15.60964047	15.42564209	16.12450504	15.76870125	15.49285462	15.53979494	16.03735391	15.66166677	15.30456523	15.83229668	15.26678654	15.29016288	15.95164899	15.75081165	15.71357447	met1059	10.07792208	0.121408674	0.865672347	0.737124019	0.952530434	0.939011016	0.980535077	0.939832659	15.7199292	16.45246019	15.60045027	15.66786197	15.46308203	15.80534503	0	1	1	1	0	3	15.7978399	0.995068269	0.170034888	0	0	0	0	C20H22O5	8.678437405	black	0.674791482	0.675829795	0.860750781	0.820184177	0.787943241	0.988889623	1.009548213	0.921447552	0.926595536	1.060543298	0.967466532	0.913595402	1.027684502	0.900015832	0.889332713	1.002574597	0.927797111	0.88912627
31872	1	117	11754	39.447002	57.070084	-1785	" Decane, 1-iodo-"	C10H21I	607	803	7.92%	2050-77-3	 replib	2330	 Eicosane (CAS)	C20H42	599	626	5.91%	112-95-8	 w9n11	416879	 Heneicosane (CAS)	C21H44	595	616	4.99%	629-94-7	 w9n11	455756	met_753	99513	84703	79863	41184	51591	40807	45950	35454	34514	43554	37251	26063	42826	45770	44342	40702	41214	46232	16.60259739	16.37012545	16.28523965	15.32979634	15.65483179	15.31652903	15.48777724	15.11366078	15.07489406	15.4105176	15.18499153	14.66971554	15.38619931	15.48211467	15.43638622	15.31281207	15.33084687	15.49660415	met753	15.37662338	0.017521244	0.786374672	0.727347726	0.847649353	0.931432138	0.815854367	0.822168865	15.43371905	16.41932083	15.22544403	15.08840822	15.43490007	15.3800877	0	1	1	0	1	3	15.50963217	0.995105421	0.050379385	0	0	1	1	C10H21I	1.446753393	black	0.371475358	0.658679398	0.548286211	0.89157091	0.929345005	0.867706055	0.244116138	0.066665501	0.104016462	0.238466441	0.087633593	0.012415086	0.582725065	0.485500999	0.473234843	0.088877102	0.173628449	-0.026207459
32206	0.986057	72	10458	35.098999	73.02932	-695	 Dodecanoic acid (CAS)	C12H24O2	718	908	63.00%	143-07-7	 w9n11	182180	 Dodecanoic acid (CAS)	C12H24O2	711	898	63.00%	143-07-7	 w9n11	182177	 3-Methyl-1-phenylpent-4-en-1-yn-3-ol	C12H12O	688	857	17.50%		 w9n11	114712	met_770	190882	124808	98287	22348	18184	10063	12338	8470	7090	13164	8288	11170	8100	9097	8167	14160	9573	13204	17.54232154	16.92935089	16.58471299	14.4478581	14.15038197	13.29677285	13.59082093	13.04814625	12.79156991	13.68431031	13.01680829	13.44734157	12.98370619	13.15117514	12.99559051	13.78953364	13.22475539	13.68868742	met770	9.367965368	0.153916891	0.377289926	0.891595912	0.264512632	0.250887432	0.333619643	0.321637805	13.96500431	17.01879514	13.14351237	13.38282005	13.04349061	13.56765882	0	1	1	1	1	4	14.0312554	0.99527832	0.197886007	0	0	0	0	C12H24O2	2.080666745	black	0.811423224	0.781707001	0.719915628	-1.031289174	0.826964327	-0.996562187	-0.929047357	-0.899620229	-0.894633495	0.776462874	0.670084068	0.89247684	-0.912222436	0.917685213	0.832006501	0.658091044	-0.944790729	-0.967098111
47648	1	18	8788	29.496	326.965942	-138	" 10-(tert-Butyldiphenylsilyl)-2,4-dodecadiene-7,9-diyn-6-ol"	C26H28OSi	893	982	21.40%		 w9n11	651950	" 10-(tert-Butyldiphenylsilyl)-2,4-decadiene-7,9-diyn-6-ol"	C26H28OSi	893	982	21.40%		 w9n11	651953	 n-Hexadecyloxy(triethyl)silane	C22H48OSi	887	898	16.80%		 w9n11	600476	met_1064	22182	15488	23710	13433	12792	18663	17224	15871	16129	11054	17221	14357	18687	12735	9536	12499	15332	15511	14.43710183	13.91886324	14.53320804	13.71349392	13.64295422	14.18789329	14.0721326	13.95410541	13.97736937	13.4322809	14.0718813	13.8094667	14.18974736	13.63651134	13.21916852	13.60952505	13.90425828	13.92100408	met1064	15.75757576	0.015116027	0.344090268	0.147099596	0.503989114	0.431989621	0.442294842	0.388789414	13.84811381	14.29639104	14.00120246	13.77120963	13.68180907	13.81159581	0	0	1	1	1	3	13.9124416	0.99537624	0.048467697	0	0	1	1	C26H28OSi	11.08509432	black	0.096058417	0.06955189	0.27568848	0.29177647	0.288718735	0.4517756	0.526084945	0.49213295	0.493749447	0.318982925	0.525463816	0.482437786	0.563636286	0.433773386	0.298559192	0.352183383	0.418170076	0.396014782
37892	1	10	4831	16.219999	130.022476	-104	" Phenol, 3,5-difluoro-"	C6H4F2O	908	912	38.90%	2713-34-0	 w9n11	35980	" 3,5-Difluorophenol"	C6H4F2O	905	909	38.90%	2713-34-0	 replib	20733	" 3,5-Difluorophenol"	C6H4F2O	905	909	38.90%	2713-34-0	 w9n11	35979	met_860	7850	8314	7535	6194	5966	7657	5785	5581	4696	27150	5525	7651	5182	5047	5370	7753	6046	5858	12.93847694	13.02132703	12.8793918	12.59665567	12.54254826	12.90256354	12.49810124	12.44630793	12.19721669	14.72866458	12.43175875	12.90143261	12.3392933	12.30121037	12.39070637	12.92053895	12.56176526	12.51619248	met860	14.0952381	0.028590207	0.018798559	-0.223978694	0.049859968	0.051657825	0.326018648	0.072695003	12.68058916	12.94639859	12.38054196	13.35395198	12.34373668	12.66616556	0	1	0	1	1	3	12.73815895	0.995480525	0.066792639	0	0	1	1	C6H4F2O	8.016182738	black	0.318233465	0.367726139	0.38988277	-1.031289174	0.114443625	0.184651913	0.439293382	0.160738577	0.212905316	0.114953407	0.08784169	0.22133884	0.25821851	0.293700169	0.254891659	0.254806302	0.142856464	0.063342757
38209	1	37	10504	35.252998	104.061615	-385	" 1,4-Xylylene-1,4-phenylenediacetate"	C36H32O8	743	970	53.20%		 w9n11	798225	 1-(2-Hydroxymethylphenyl)-2-phenyl-2-propanol	C16H18O2	675	862	8.07%		 w9n11	302415	 2-Hydroxy-2-(2'-nitro-1'-phenylethyl)cyclohexan-1-one	C14H17NO4	667	923	6.02%	91420-88-1	 w9n11	360699	met_865	30266	22266	16380	7533	6691	4766	6568	5949	6199	1717	5630	6014	500	6134	6834	8364	6972	7601	14.8854104	14.44255479	13.99964774	12.87900881	12.70800613	12.21856324	12.68123841	12.53843146	12.59781979	10.74567432	12.45891921	12.55410915	8.965784285	12.58261245	12.73851453	13.02997735	12.76735685	12.89197352	met865	9.766233766	0.134847916	-0.002763485	0.185893571	0.112817095	-0.20613539	-0.082784189	0.136196114	12.60185939	14.44253764	12.60582989	11.91956756	11.42897042	12.89643591	0	0	1	1	0	2	12.65866828	0.995512254	0.182718927	0	0	0	0	C36H32O8	2.951851499	black	-0.765417254	-0.78209995	-1.266897303	-0.831420947	-1.021077498	-0.879457008	-0.577432022	-0.524409955	-0.564879433	-0.400537145	-0.469600953	-0.550846115	-0.438903426	-0.450102115	-0.462911398	-0.663684029	-0.670398338	-0.967098111
47053	1	72	2996	10.063	289.001099	192	 3-Iodo-5-(5-methyl-2-thienyl)pyrrole	C9H8INS	956	956	43.10%		 w9n11	433978	 4-(Trimethylsilyl)thianthrene 5-oxide	C15H16OS2Si	954	954	39.80%		 w9n11	475429	" 3-O-Acetyl-5,6-O,S-carbonyl-1,2-isopropylidene-5(S)-thio-?L-idofuranose"	C12H16O7S	897	897	7.46%		 w9n11	474645	met_1031	269910	232090	372216	375965	269395	417175	416708	350304	376382	263077	398971	485493	379883	318988	290521	497344	570220	460614	18.0421189	17.82432484	18.50578055	18.52023884	18.03936355	18.67029318	18.66867727	18.41824794	18.52183811	18.0051256	18.60592436	18.88909097	18.53519563	18.28314263	18.14828293	18.92388455	19.12115912	18.81319874	met1031	12.41558442	0.053314418	1.615380494	1.194956016	1.775434969	1.752868503	1.784680522	1.809235695	18.40996519	18.12407476	18.53625444	18.50004698	18.32220706	18.95274747	1	0	0	1	0	2	18.48706614	0.995829465	0.101213361	0	0	0	0	C9H8INS	28.71917907	black	1.094078253	1.114406608	1.376383187	1.631293742	1.519890672	1.694957067	1.835940875	1.73763908	1.752724953	1.620689407	1.78604858	1.947303578	1.791299584	1.762663584	1.704642342	1.827943343	1.857973417	1.741790325
33378	1	31	6882	23.101002	57.070065	-168	" Oxalic acid, isobutyl nonyl ester"	C15H28O4	886	902	19.30%		 mainlib	23960	" Oxalic acid, isobutyl nonyl ester"	C15H28O4	886	902	19.30%		 w9n11	387114	 Pentadecane (CAS)	C15H32	857	920	5.47%	629-62-9	 w9n11	216745	met_801	183773	185021	91935	192084	177484	180651	238831	259878	349631	158708	249064	251832	326806	286131	283835	76998	99332	137561	17.4875653	17.4973295	16.48832659	17.55137783	17.43732945	17.46284572	17.86563058	17.98747498	18.41547358	17.27601533	17.92615698	17.94210209	18.31807495	18.12631629	18.11469298	16.23253335	16.59997094	17.06971198	met801	17.31601732	0.008189379	1.357556167	0.928292659	1.649270371	1.714277516	1.561468721	1.168303455	17.483851	17.15774046	18.08952638	17.71475813	18.1863614	16.63407209	1	0	0	0	1	2	17.55649169	0.995862459	0.048467697	0	0	1	1	C15H28O4	2.470458424	black	-1.111421564	-1.035195755	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46997	1	33	5006	16.806999	270.974152	-658	" 2-Benzylamino-6,7-dichloronaphthazarin"	C17H11Cl2NO4	682	777	59.40%		 w9n11	613197	" 1-Benzyl-3-(3'-methylbut-2'-enyl]-4,8-dimethoxyquinoline"	C23H25NO3	641	733	13.60%		 w9n11	614042	" 10-Hydroxy-5-trimethylsilyl-8,8a,9,10-tetrahydrophenanthrene-6(7H)-one"	C17H22O2Si	601	807	3.14%		 w9n11	427573	met_1028	50665	45827	67148	67710	50426	73659	69085	61218	77240	57133	71916	71362	70773	57870	47512	85165	96163	76239	15.62870184	15.48391022	16.03505681	16.0470813	15.62188017	16.16857419	16.07608488	15.90166829	16.23706054	15.80203667	16.13402516	16.12286843	16.11091145	15.82052802	15.53600432	16.37797303	16.55319428	16.21824158	met1028	14.51082251	0.02442241	0.928699228	0.535337945	1.084137236	1.041413314	1.080643632	1.099386771	15.94584522	15.71588962	16.07160457	16.01964342	15.82248127	16.3831363	1	0	0	1	0	2	16.00255104	0.996456451	0.061282158	0	0	1	1	C17H11Cl2NO4	16.12269698	black	0.425943248	0.488259561	0.691811027	0.942087783	0.842897818	1.001112082	1.097141894	1.035507516	1.119762299	0.993557866	1.098794747	1.149578282	1.106397931	1.058380372	0.95946164	1.120961762	1.149245292	1.027953259
27309	0.998895	83	14622	49.07	264.258667	-322	" Diethyl 2-allyl-2-[2'-cyano-2',4'-hexadienyl]malonate"	C17H25NO4	594	952	91.20%		 w9n11	483852	" 2-(5-Bromo-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl nitrate"	C7H8BrN3O5	473	696	4.65%		 w9n11	444819	" 5,9-Dibromo-2,2,6,6-tetramethyl-3-nonanone"	C13H24Br2O	450	732	1.69%	67489-21-8	 w9n11	594231	met_563	500	1497	500	500	500	584	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	10.54785851	8.965784285	8.965784285	8.965784285	9.189824559	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met563	8.294372294	0.217320339	-0.995597299	-1.172614955	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.040464376	9.493142358	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.071255899	0.996605594	0.246160133	0	0	0	0	C17H25NO4	5.385340677	black	0.558563399	-1.255579027	0.553688199	0.503963729	0.414889752	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.368323635	-0.912222436	0.464241287	0.174545436	0.497877907	0.462182982	0.544568971
23206	1	14	16028	53.786999	171.12709	-111	" 1-[(1',1'-dimethylethyl)diphenylsilyl]hex-1-yn-3-ol"	C22H28OSi	767	767	83.00%	126741-71-7	 w9n11	557330	 hydroxy-9-formylacridine	C18H17NO2	711	771	15.80%		 w9n11	407220	" 4-(p-Methoxyphenyl)-3-.DELTA(2).-(butylthio)-1,2,4-triazolin-5-one"	C13H17N3O2S	537	814	0.32%		 w9n11	406087	met_440	500	500	1349	500	575	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	10.39767463	8.965784285	9.167418146	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met440	10.32034632	0.111793734	-0.997487748	-1.181456342	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.032995572	9.443081067	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.061243641	0.996882539	0.161149479	0	0	0	0	C22H28OSi	3.181569769	black	-0.545705649	0.469350331	0.481702162	-1.031289174	-1.021077498	-0.996562187	-0.239255362	0.522248663	0.164959897	0.044523321	-0.89416719	-0.074545323	-0.153081933	-0.902007961	-0.914764625	0.140614593	0.129248907	0.010720451
44341	1	61	11201	37.591999	135.080902	-1302	 ?-IROL	C14H24O	606	880	18.80%		 w9n11	205395	 NONYLPHENOL ISOMER	C15H24O	596	782	13.30%	25154-52-3	 w9n11	237838	 ?-IROL	C14H24O	592	861	11.20%		 w9n11	205396	met_966	58833	37901	36694	26378	22469	27359	16948	19071	17113	38042	18817	14864	27985	19720	18791	36344	31770	31159	15.84433798	15.20994829	15.16325656	14.68704756	14.4556483	14.73972788	14.04882741	14.21909287	14.06280507	15.21530548	14.19974902	13.85953479	14.77236613	14.26737193	14.19775422	15.14942959	14.95537747	14.92736131	met966	15.87878788	0.014419562	0.561404112	0.450287761	0.53430898	0.640046864	0.628143268	0.720306804	14.62747458	15.40584761	14.11024179	14.42486309	14.41249743	15.01072279	0	1	1	1	0	3	14.67283454	0.996908575	0.048467697	0	0	1	1	C14H24O	3.593341817	black	0.891942429	0.717599154	0.925578139	0.73015932	0.747150088	0.789892139	-0.929047357	0.701886035	-0.894633495	0.886515971	-0.89416719	-0.91438692	-0.912222436	0.759161674	-0.914764625	0.85840412	0.948301991	0.908666973
16484	1	93	11378	38.186001	99.043892	-1187	" TRANS-1,2-DICARBOXYMETHYLCYCLOPROPANE"	C7H10O4	626	890	21.20%	826-35-7	 w9n11	82552	 (E)-2-butenedioic acid diethyl ester	C8H12O4	621	860	17.10%		 w9n11	112529	" Dimethyl trans-1,2-Cyclopropanedicarboxylate"	C7H10O4	618	874	15.10%		 w9n11	82587	met_275	24370	500	14903	7221	8000	7087	7346	7547	7635	8736	8112	6529	8440	8314	8863	8944	9300	9284	14.57281863	8.965784285	13.86331516	12.81798293	12.96578428	12.79095933	12.84274318	12.88168756	12.89841244	13.09275714	12.98584194	12.67264633	13.04302728	13.02132703	13.1135794	13.12670447	13.183015	13.18053081	met275	18.11255411	0.005956988	0.068547992	-0.34395654	0.187839463	0.25531462	0.200150227	0.209847897	12.85824218	12.46730602	12.87428106	12.9170818	13.05931124	13.16341676	1	0	0	0	0	1	12.89627938	0.99705053	0.048467697	0	0	1	1	C7H10O4	2.593722553	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.023044474	-0.096854877	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.527263757	-0.914764625	-0.937350513	-0.249010343	-0.967098111
23250	1	18	2730	9.171	91.054207	-146	" (exo, trans)-Tetracyclo[5.2.1.0(2,6).0(3,5)]dec-8-ene-4-spiro[cyclobutane]"	C13H16	739	765	95.00%		 w9n11	114891	" (1R,2R)-N-Benzyl-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-sulfonamide"	C16H23NO3S	566	751	1.97%		 w9n11	488819	" (1R,2S)-N-Benzyl-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-sulfonamide"	C16H23NO3S	549	762	1.07%		 w9n11	488820	met_442	76857	61726	65863	60531	63709	66454	66671	65604	80402	51698	54563	69896	59426	70216	63202	66647	63985	69844	16.22988904	15.91359068	16.00718061	15.88538656	15.95920957	16.02006842	16.02477175	16.00149616	16.29494377	15.65782085	15.73563535	16.09292228	15.85880666	16.09951219	15.94768259	16.02425232	15.96544611	16.09184856	met442	16.24242424	0.012510264	0.93143855	0.626559744	1.093892371	1.0834128	1.027159844	1.000984669	15.95488819	16.05022011	16.10707056	15.82879282	15.96866715	16.02718233	0	0	1	0	0	1	15.99638659	0.997405764	0.048467697	0	0	1	1	C13H16	9.928492749	black	-1.418631617	-1.255579027	-0.870158382	-1.031289174	-0.964611884	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47545	1	28	11224	37.668999	335.047699	245	 2-[5'-(Ethoxycarbonylmethyl)-N-methyl-4'-oxothiazolidin-2'-ylidene]-1-phenylethanethione	C16H17NO3S2	891	891	76.40%		 w9n11	553660	" 3-(?-Styryl)-1,2-bis(methoxycarbonyl)indolizine"	C20H17NO4	772	813	4.12%		 w9n11	554387	" 6-Iodo-3-phenyl-7-methyl-1,2-benzisoxazole"	C14H10INO	770	870	3.80%		 w9n11	553447	met_1053	9249	8847	7946	6791	6384	6008	5710	5454	5012	11464	6098	3964	5898	5458	5270	8418	6487	6295	13.17508167	13.11097261	12.95601308	12.72940832	12.64024494	12.5526691	12.47927503	12.41309898	12.2911707	13.48482289	12.57412044	11.95274125	12.52601011	12.41415668	12.36358725	13.03926179	12.66333572	12.61999066	met1053	13.67965368	0.03342666	0.007902397	-0.187073584	0.05365941	0.077429884	0.129993286	0.102546403	12.64077412	13.08068912	12.3945149	12.67056153	12.43458468	12.77419606	0	1	0	1	0	2	12.67090926	0.997621707	0.07320101	0	0	1	1	C16H17NO3S2	8.894520903	black	-0.253321661	-0.146588587	-0.161310505	0.0175369	0.007919691	-0.001749401	0.07217574	0.062188578	0.026613913	0.333939536	0.109046392	-0.053006069	0.093602119	0.084192146	0.054495388	0.193825317	0.075690029	0.038123864
29852	0.765474	234	14185	47.604	56.061737	-1785	" Heptadecane, 3-methyl-"	C18H38	615	703	8.71%	6418-44-6	 replib	6078	" Heptadecane, 3-methyl-"	C18H38	615	703	8.71%	6418-44-6	 w9n11	337146	" Hexadecane, 3-methyl-"	C17H36	608	699	6.67%	6418-43-5	 mainlib	23980	met_652	500	767247	94904	8260	500	500	500	500	500	500	500	2718	500	500	500	500	500	500	8.965784285	19.54933157	16.53418127	13.01192607	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.40832974	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met652	4.294372294	0.636906737	-0.64045743	0.329127663	-0.907767027	-0.909665007	-0.685540516	-0.949746451	10.31449821	15.01643238	8.965784285	9.779966103	8.965784285	8.965784285	0	1	1	1	1	4	10.33875027	0.997654257	0.657530384	0	0	0	0	C18H38	1.17766862	black	-1.418631617	1.764299477	1.805879351	0.711443372	0.425361069	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
33337	1	16	4376	14.693	57.070019	-493	 Tetradecane (CAS)	C14H30	831	831	8.54%	629-59-4	 w9n11	178290	 Pentatriacontane (CAS)	C35H72	827	954	7.21%	630-07-9	 w9n11	765471	 Docosane (CAS)	C22H46	818	945	5.24%	629-97-0	 w9n11	493292	met_800	129547	125097	58348	124534	118273	151164	161282	172077	330513	113871	155354	173375	240526	190796	189700	58303	72755	83974	16.98311608	16.93268767	15.83239558	16.92618015	16.85176124	17.20575507	17.29922591	17.39269475	18.33434749	16.79704085	17.24519986	17.40353636	17.87583333	17.5416714	17.53336015	15.8312825	16.15075878	16.35765509	met800	16.96969697	0.00939526	1.221051913	0.770807232	1.532661869	1.561619222	1.401141677	1.024543833	16.99456549	16.58273311	17.67542272	17.14859236	17.65028829	16.11323212	1	0	0	0	1	2	17.03405372	0.997681807	0.048467697	0	0	1	1	C14H30	3.88416382	black	-1.418631617	-1.255579027	-0.438484665	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
43786	1	65	11533	38.706001	121.06501	-331	" N,N'-Ethylenebis[p-methoxybenzylidenealdimine]"	C18H20N2O2	790	971	56.50%		 w9n11	454784	 NONYLPHENOL ISOMER	C15H24O	742	772	11.70%	25154-52-3	 w9n11	237836	" 1,1,2,2,3,3-hexamethyl-4,5-bis(methylene)cyclopentane"	C13H22	734	842	8.73%	96806-52-9	 w9n11	127412	met_960	418851	259087	252937	157226	155227	174503	119863	114085	103670	197585	136379	100229	152929	123970	114589	220510	208666	191433	18.67607759	17.9830771	17.94841857	17.26248029	17.24401999	17.41289231	16.87102686	16.79974959	16.66163894	17.5921139	17.05726199	16.61294047	17.22250249	16.91963151	16.80610903	17.75048456	17.67083602	17.54648002	met960	16.53679654	0.011145154	1.308057079	1.216138735	1.282377446	1.37164237	1.383168751	1.451044392	17.3064642	18.20252442	16.7774718	17.08743879	16.98274768	17.65593353	0	1	1	1	0	3	17.34122324	0.997995583	0.048467697	0	0	1	1	C18H20N2O2	3.127809819	black	1.168789255	0.995554903	1.055214611	1.167034604	1.180715601	1.230951042	1.212459894	1.171795649	1.127160179	1.371260224	1.23983174	1.152425254	1.311940837	1.246834151	1.205448271	1.358979293	1.313591023	1.264060528
8053	0.864448	114	11151	37.424	135.080658	-452	 [(E)-1-butyl-2-hex-2-enylidene]cyanamide	C11H18N2	723	955	48.10%		 w9n11	126689	" 1,6-Bis(hydroxymethyl]-cis-bicyclo[4.3.0]nonane"	C11H20O2	716	930	36.90%		 w9n11	141654	" Benzil, 2-hydroxy-2'-methoxy- (CAS)"	C15H12O4	691	913	11.20%	107943-61-3	 w9n11	341321	met_118	219985	110559	108212	77518	68853	78065	55561	53569	47127	89566	61600	43928	73927	58636	54600	102607	89745	88174	17.74704563	16.75445695	16.72350097	16.24224373	16.0712319	16.25238825	15.76178495	15.70911074	15.52426623	16.45066356	15.91064273	15.4228532	16.17381375	15.83949907	15.73661333	16.64676963	16.45354394	16.42806569	met118	15.22077922	0.018607332	0.996522229	0.907709286	0.970551454	1.068220778	1.054197308	1.134340211	16.18862129	17.07500118	15.66505397	15.92805316	15.91664205	16.50945975	0	1	1	1	0	3	16.21884202	0.99813669	0.051985432	0	0	1	1	C11H18N2	3.609466065	black	0.678381558	0.68781124	0.701148538	0.659978525	0.624955449	0.542623524	0.605377731	0.543225505	-0.894633495	0.638322681	0.521060885	0.512370764	0.60661247	-0.902007961	0.549616399	0.693970683	0.637667444	0.728594987
12208	1	42	11151	37.424	135.080658	-334	 (Dimethylphenylsilyl)(pyridin-3-yl)(pyrrolidino)methane	C18H24N2Si	821	996	55.40%		 w9n11	454849	 1-Adamantyl isocyanide	C11H15N	799	851	21.90%		 w9n11	89100	" 1-Isopropyl-1,3-dihydro-2-benzofuran"	C11H14O	772	820	6.44%		 w9n11	91442	met_203	219985	110559	108212	77518	68853	78065	55561	53569	47127	89566	61600	43928	73927	58636	54600	102607	89745	88174	17.74704563	16.75445695	16.72350097	16.24224373	16.0712319	16.25238825	15.76178495	15.70911074	15.52426623	16.45066356	15.91064273	15.4228532	16.17381375	15.83949907	15.73661333	16.64676963	16.45354394	16.42806569	met203	15.22077922	0.018607332	0.996522229	0.907709286	0.970551454	1.068220778	1.054197308	1.134340211	16.18862129	17.07500118	15.66505397	15.92805316	15.91664205	16.50945975	0	1	1	1	0	3	16.21884202	0.99813669	0.051985432	0	0	1	1	C18H24N2Si	3.609466065	black	-0.106861736	-1.255579027	-0.194275754	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.266829225	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.301109323	-0.967098111
20599	1	113	11151	37.424	135.080658	-216	 (Dimethylphenylsilyl)(pyridin-3-yl)(pyrrolidino)methane	C18H24N2Si	745	992	74.10%		 w9n11	454849	 1-Adamantyl isocyanide	C11H15N	671	804	9.86%		 w9n11	89100	" 7-(3,5-dimethyl-4-hydroxyphenyl)-1-methoxy-1-heptene"	C16H24O2	667	878	8.33%		 w9n11	319055	met_363	219985	110559	108212	77518	68853	78065	55561	53569	47127	89566	61600	43928	73927	58636	54600	102607	89745	88174	17.74704563	16.75445695	16.72350097	16.24224373	16.0712319	16.25238825	15.76178495	15.70911074	15.52426623	16.45066356	15.91064273	15.4228532	16.17381375	15.83949907	15.73661333	16.64676963	16.45354394	16.42806569	met363	15.22077922	0.018607332	0.996522229	0.907709286	0.970551454	1.068220778	1.054197308	1.134340211	16.18862129	17.07500118	15.66505397	15.92805316	15.91664205	16.50945975	0	1	1	1	0	3	16.21884202	0.99813669	0.051985432	0	0	1	1	C18H24N2Si	3.609466065	black	1.025812768	0.931490429	0.98762487	0.151779845	0.171437346	0.108097639	0.429719927	0.195901582	0.144830126	0.352671214	0.24296359	0.043676354	0.10699354	0.286170661	0.129789019	0.251069589	0.270985958	0.107369155
29872	1	46	13134	44.077003	167.090469	-700	" 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-5-one"	C19H17ClN2O	631	657	44.90%	117811-11-7	 w9n11	527588	" 5,7-dichloro-2,8-dihydroxy-1,3-dimethyl-9H-xanthen-9-one"	C15H10Cl2O4	627	679	37.90%		 w9n11	526432	" 4,8-Diphosphathiophenetriptycene 4-oxide"	C12H6OP2S3	574	594	7.49%		 w9n11	526096	met_653	500	4835	3440	500	1358	500	500	500	500	500	500	500	663	500	500	500	500	997	8.965784285	12.23930017	11.74819285	8.965784285	10.40726776	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.37286506	8.965784285	8.965784285	8.965784285	8.965784285	9.961449694	met653	2.493506494	0.869193683	-0.881751781	-0.764796729	-0.907767027	-0.871329252	-0.920334869	-0.858448492	9.446278778	10.98442577	8.965784285	8.965784285	9.101477876	9.297672755	0	1	1	1	1	4	9.463028994	0.998229931	0.876470654	0	0	0	0	C19H17ClN2O	3.790876367	black	-1.418631617	1.269955399	-1.266897303	-1.031289174	-1.021077498	0.415818124	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.022849048	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
39942	1	11	3158	10.607	141.014664	-181	" 3,4-Difluorobenzaldehyde"	C7H4F2O	854	874	24.60%	34036-07-2	 replib	22480	" 3,4-Difluorobenzaldehyde"	C7H4F2O	854	874	24.60%	34036-07-2	 w9n11	53053	 4'-Cyanophenylacetonitrile	C9H6N2	854	861	24.60%		 w9n11	54404	met_892	5509	4691	4519	2747	2879	2847	2269	2471	2070	11680	2625	3904	2189	2304	2317	3572	500	2049	12.42757475	12.19567979	12.14178784	11.4236412	11.49135207	11.47522678	11.14784089	11.2708793	11.01541505	13.51175265	11.35810171	11.93073734	11.09605624	11.169925	11.17804233	11.80251637	8.965784285	11.00070427	met892	13.45454545	0.036359519	-0.32024629	-0.412878928	-0.296848292	-0.288574689	0.017738193	-0.500573476	11.46340668	12.25501412	11.14471175	12.2668639	11.14800786	10.58966831	0	1	0	1	1	3	11.48085319	0.998480383	0.07697992	0	0	1	1	C7H4F2O	13.29449081	black	1.179475876	1.241551053	0.878297344	1.523875423	1.575713837	1.589281723	1.721531941	1.742304639	1.864955896	1.492119453	1.662545862	1.801466119	1.76679619	1.801637898	1.789384036	1.207927044	1.186221186	1.29478149
31793	1	38	3710	12.459	57.070034	-1048	" 3-tert-Butyl-1,4-pentadiene"	C9H16	679	891	42.10%	49826-91-7	 w9n11	29535	" Pentane, 3-methyl- (CAS)"	C6H14	654	908	12.80%	96-14-0	 w9n11	5431	 1-Penten-3-ol (CAS)	C5H10O	650	810	10.80%	616-25-1	 w9n11	5120	met_746	508981	463332	170434	215189	351933	302023	293585	315396	386233	191798	298831	460046	395175	436942	413050	133559	115965	196914	18.95725228	18.8216868	17.37885364	17.71524481	18.42494127	18.20429889	18.16341873	18.26680484	18.55911191	17.54922815	18.18897029	18.8114186	18.59213215	18.73708226	18.65595691	17.02711767	16.82332992	17.58720616	met746	17.9047619	0.00647466	1.533515076	1.264268245	1.716798965	1.849777583	1.695314064	1.309853597	18.11482832	18.38593091	18.32977849	18.18320568	18.66172377	17.14588458	0	0	0	0	1	1	18.14130469	0.998540548	0.048467697	0	0	1	1	C9H16	4.580627177	black	0.356648229	0.359360743	0.418729816	0.625117112	1.047860508	0.519048754	0.598550744	0.54147933	0.64334609	0.753954352	0.712460273	0.646945477	0.504267152	0.788361469	0.751807426	0.641750376	0.568998185	0.581043433
47619	1	85	8007	26.876001	341.018188	-157	" Ethyl 4-(chloromethylene)-2,2-diphenyl-3-oxazoline-5-carboxylate"	C19H16ClNO3	868	880	66.00%		 w9n11	567372	" 3-Formyl-N-methyl-9-[phenylethynyl]dibenzo[2,3-a : 5,6-a'] (1,4)-thiazine"	C22H15NOS	825	836	14.60%		 w9n11	568046	" Diethyl 3,4-dihydro-2-naphthyl-phosphonate"	C20H23O3P	795	813	4.05%		 w9n11	570075	met_1058	513915	432272	471826	352183	347311	409111	367961	374992	380916	329863	336039	334278	317895	347522	339802	367734	358022	369289	18.97117024	18.72157986	18.8478954	18.42596575	18.40586858	18.6421328	18.48919334	18.51650029	18.53911336	18.33150744	18.35826915	18.35068888	18.2781908	18.40674479	18.37433482	18.48830305	18.44968872	18.49439076	met1058	18.21645022	0.00571344	1.638231987	1.392302704	1.769118896	1.76194333	1.740943307	1.677910518	18.49132238	18.84688183	18.51493566	18.34682182	18.35309013	18.47746084	0	0	1	1	1	3	18.50783806	0.999107638	0.048467697	0	0	1	1	C19H16ClNO3	12.68857625	black	1.351278604	1.354455351	1.471174158	1.605022235	1.622526863	1.687146863	1.784794174	1.765051716	1.757510798	1.713597298	1.717193835	1.792038788	1.718691334	1.798012568	1.769126088	1.706985448	1.672655475	1.654090632
47558	1	37	11392	38.233002	161.096313	350	 17?-hydroxy-3?-methoxy-5?-androstan-16-one	C20H32O3	883	913	98.80%	110248-06-1	 w9n11	518738	" 2-Methoxy-4,6-bis(2,2,2-trifluoro-1-hydroxyethyl)phenol"	C11H10F6O4	679	700	0.98%		 w9n11	516313	" 2,3-BIS(4-ISOPROPYLPHENYL)-2,3-DIMETHYLBUTANE"	C24H34	598	748	0.10%	33398-01-5	 w9n11	524119	met_1054	39570	26322	25807	25544	16351	20294	13441	13591	13895	42167	18801	11599	24685	16942	15851	26359	22486	19528	15.27211944	14.68398149	14.65547482	14.64069684	13.99709125	14.30876563	13.71435286	13.73036399	13.76227821	15.36382676	14.19852178	13.50171281	14.59134702	14.04831657	13.95228624	14.68600802	14.45673942	14.25325658	met1054	14.94372294	0.020698969	0.47445163	0.303680282	0.429333475	0.578776522	0.607725907	0.569725444	14.31551791	14.87052525	13.73566502	14.35468712	14.19731661	14.46533467	0	1	0	1	0	2	14.32470574	0.999358603	0.054197301	0	0	1	1	C20H32O3	4.213540778	black	0.327226294	0.274249183	0.309565368	0.550164286	0.387891387	0.485299216	0.424130117	0.429708573	0.434161734	0.868816987	0.560673242	0.393687492	0.677095046	0.551545575	0.507688944	0.651115071	0.570648381	0.48741288
37740	1	21	4584	15.391	99.013695	-172	 2-Acetylthiazole	C5H5NOS	784	801	82.10%	24295-03-2	 replib	3060	 2-Acetylthiazole	C5H5NOS	783	801	82.10%	24295-03-2	 w9n11	32269	 2-Acetylthiazole	C5H5NOS	777	809	82.10%	24295-03-2	 w9n11	32273	met_858	23817	24273	22760	11476	11740	10115	9393	8064	8939	6462	9570	9478	7284	7866	10241	11399	12162	11877	14.53970408	14.56706481	14.47421294	13.48633225	13.51914479	13.3042087	13.19737029	12.97727992	13.12589773	12.65776504	13.22430321	13.21036695	12.83051521	12.94141447	13.32206898	13.47661965	13.57009287	13.53588285	met858	11.61904762	0.071027368	0.229735825	0.208925062	0.251422211	0.247508427	0.232664212	0.310431355	13.43656191	14.52699394	13.10018265	13.03081173	13.03133288	13.52753179	0	1	1	1	0	3	13.4433706	0.999493528	0.123983361	0	0	0	0	C5H5NOS	6.433220389	black	1.052393472	1.126221073	0.782994528	1.347534484	1.428744923	1.461314965	1.573197521	1.631579675	1.733651426	1.37549918	1.531601454	1.685538177	1.63262082	1.674801183	1.665709262	1.147427185	1.134959765	1.251819601
21734	1	29	1146	3.856	73.028496	-1187	" Propanoic acid, 3,3'-sulfonylbis-"	C6H10O6S	620	648	34.00%	6291-88-9	 mainlib	44677	" Propanoic acid, 3,3'-sulfonylbis-"	C6H10O6S	620	648	34.00%	6291-88-9	 w9n11	207563	" Propanoic acid, 3,3'-sulfonylbis-"	C6H10O6S	620	648	34.00%	6291-88-9	 w9n11	207564	met_409	51251	39181	49882	32125	37233	30975	29257	23335	22389	39195	37980	37757	25371	25477	39952	32836	29710	34262	15.64529253	15.2578666	15.60623169	14.97140883	15.18429424	14.91881666	14.83649422	14.51020785	14.45050247	15.258382	15.21295229	15.20445652	14.63089276	14.63690779	15.28598011	15.00299077	14.85866098	15.06432175	met409	15.11688312	0.01936685	0.672392205	0.477105251	0.672004022	0.765427905	0.855412999	0.710412903	15.02483991	15.50313027	14.59906818	15.2252636	14.85126022	14.9753245	0	1	0	1	1	3	15.03080936	0.999602853	0.052747904	0	0	1	1	C6H10O6S	18.93892531	black	1.03751091	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10482	1	65	10811	36.283001	135.080566	-452	 (1S)-1-methyl-8-isopropylbicyclo[5.3.0]dec-7-en-2-one	C14H22O	699	844	47.90%	117106-98-6	 w9n11	199280	 4-Azido-phenol	C6H5N3O	624	771	6.22%		 w9n11	42182	" 4,6-Bis(4-ethoxybenzylthio)-5-nitropyrimidine"	C22H23N3O4S2	624	676	6.22%	325957-76-4	 mainlib	120201	met_161	104364	66645	70997	35842	34037	42792	22691	25724	24412	44247	27914	23294	35214	25382	25537	50650	41270	40479	16.67126462	16.02420902	16.11547044	15.12936352	15.05481626	15.38505349	14.46983257	14.65082737	14.57530288	15.43329202	14.76870125	14.50767078	15.10386149	14.63151813	14.64030143	15.62827465	15.33280582	15.30488603	met161	13.64502165	0.033862846	0.718081675	0.687156406	0.661777807	0.748059082	0.763858565	0.833969981	15.18974442	16.2703147	14.56532094	14.90322135	14.79189369	15.42198883	0	1	1	1	0	3	15.1905479	0.999947107	0.073414651	0	0	1	1	C14H22O	3.722971151	black	0.049697432	0.14993508	0.163659997	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.202580979	0.157716301	-0.967098111
23451	0.947577	71	10811	36.283001	135.080566	-464	 4-Azido-phenol	C6H5N3O	794	900	18.20%		 w9n11	42182	" 1,2-bis[p-Methylbenzoyloxy-(p-methoxyphenyl)]-ethene"	C32H28O8	784	977	12.80%		 w9n11	785550	" 10-Methylundeca-2,4,8-triene"	C12H20	779	850	10.30%		 w9n11	96003	met_454	104364	66645	70997	35842	34037	42792	22691	25724	24412	44247	27914	23294	35214	25382	25537	50650	41270	40479	16.67126462	16.02420902	16.11547044	15.12936352	15.05481626	15.38505349	14.46983257	14.65082737	14.57530288	15.43329202	14.76870125	14.50767078	15.10386149	14.63151813	14.64030143	15.62827465	15.33280582	15.30488603	met454	13.64502165	0.033862846	0.718081675	0.687156406	0.661777807	0.748059082	0.763858565	0.833969981	15.18974442	16.2703147	14.56532094	14.90322135	14.79189369	15.42198883	0	1	1	1	0	3	15.1905479	0.999947107	0.073414651	0	0	1	1	C6H5N3O	3.722971151	black	-1.134664465	-0.98611716	-0.538727645	0.599485876	0.626587328	0.843822175	-0.434977816	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8991	1	9	7400	24.838999	94.005791	-907	 Phenyl 1-methylimidazole-2-carboxylate	C11H10N2O2	593	793	61.80%		 w9n11	186310	 N-(Pent-4-en-yl)Isobutyronitrile	C9H15N	549	877	13.40%		 w9n11	46123	 trans-N-(p-Toluenesulfonyl)-3-benzyl-2-[(1'E)-proenpyl]azetidine	C20H23NO2S	534	590	8.11%		 w9n11	567657	met_140	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met140	15.65367965	0.015738588	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C11H10N2O2	3.784604645	black	-0.004516862	-0.109393036	-0.170161035	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
12149	1	7	3995	13.415	105.064438	-331	 3-(Benzyloxymethyl)-1-phenyl-3-buten-1-ol	C18H20O2	843	934	21.90%		 w9n11	376935	 2-Cyclopropyl-2-nitro-1-phenyl-ethanol	C11H13NO3	834	923	15.90%		 mainlib	79044	 2-Cyclopropyl-2-nitro-1-phenyl-ethanol	C11H13NO3	834	923	15.90%		 w9n11	200727	met_202	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met202	17.76623377	0.00684373	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C18H20O2	7.831862691	black	-1.418631617	-1.255579027	-1.266897303	2.670046134	2.808495054	2.773528019	2.967875063	2.912668272	2.893836703	2.939669424	2.893507713	-0.91438692	2.946833558	3.008927057	-0.914764625	2.85394776	2.810672576	2.797749738
15857	1	5	15362	51.552998	122.086441	-278	 endo-3-Oxobicyclo[3.2.1]oct-6-ene-2-ethanal	C10H12O2	832	880	60.80%	129492-12-2	 w9n11	94538	 exo-3-Oxobicyclo[3.2.1]oct-6-ene-2-ethanal	C10H12O2	823	872	60.80%	129492-12-2	 w9n11	94539	" Benzenesulfonamide, N-(4-methoxyphenyl)-N,4-dimethyl- (CAS)"	C15H17NO3S	800	878	16.30%	21969-24-4	 w9n11	439977	met_261	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met261	15.65367965	0.015738588	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C10H12O2	2.368173447	black	0.431734568	0.577502652	0.586793766	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17933	1	4	10305	34.585999	132.081223	137	 N-Methyl-N-[2-methyl-1-(trimethylsiloxy)propyl]acetamide	C10H23NO2Si	897	916	64.70%		 w9n11	227602	" Propanimidamide, N-(1-chloro-2-methyl-1-propenyl)-2-methyl-, monohydrochloride (CAS)"	C8H16Cl2N2	860	877	15.70%	40645-72-5	 w9n11	207881	" 1-Cyano-1-phenyl-2,2,2-trifluoroethanol"	C9H6F3NO	844	844	9.06%	93923-55-8	 w9n11	183639	met_309	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met309	15.65367965	0.015738588	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C10H23NO2Si	3.818921726	black	1.80983738	1.808041405	1.876306869	2.040363747	2.16802667	2.170732834	2.300509149	2.268549096	2.328612825	2.107431534	2.177985093	2.334061343	2.220923591	2.31951026	2.291792575	2.177460304	2.126760634	2.144296085
20436	1	8	10215	34.284	149.116669	135	" rel-(3aR,5aS,9S,9aR)-3a,4,5,5a,8,9-hexahydro-5a,9-dimethyl-3H-cyclopent[c]inden-3-one"	C14H18O	907	938	65.00%	113378-65-7	 w9n11	187692	 4-Oxo-6-Phenylhex-5-ynoic Acid	C12H10O3	873	906	16.70%	14901-29-2	 w9n11	186719	" 3-(p-anisyl)-5-methyl-(1,2,4)-oxadiazole"	C11H10N2O2	869	899	14.10%	122503-21-3	 w9n11	186262	met_359	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met359	16.06926407	0.013386989	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C14H18O	4.349453652	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.563369927	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21812	1	10	10974	36.830002	217.184006	-1449	" 2-tert-Butyl-4,5,6,7-tetramethylisoindoline"	C16H25N	559	740	34.20%	126134-02-9	 w9n11	269687	" 3a,4-cis-3a,6a-cis-3-(4-methylphenyl)-3a,5,6,6a-tetrahydro-4H-cyclopenta[d]isoxazole-4-ol"	C13H15NO2	551	782	25.50%		 w9n11	228369	" 5-Methoxy-1,2,3,4-tetrahydro-1-naphthaleneacetic Acid Ethyl Ester"	C15H20O3	531	723	11.60%		 w9n11	318603	met_410	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met410	17.76623377	0.00684373	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C16H25N	5.896931692	black	0.430536247	0.427784571	0.572994935	0.642325289	0.72035611	0.654495217	0.743901517	0.64728682	0.62482373	0.83880107	0.842711949	0.884725979	0.688267392	0.71987679	0.888139532	0.739138935	0.681574009	0.710525766
22079	1	18	8934	29.986	176.143311	-110	" 4,8-Dimethoxy-2(1H)-quinolone-3-boronic acid"	C11H12BNO5	861	861	84.10%		 w9n11	320006	 2-Acetyl-10-nitrophenanthrene	C16H11NO3	792	792	12.50%		 w9n11	366946	" 4-Hydroxy-6-methoxy-7-methyl-5,8-quinolinedione"	C11H9NO4	744	744	2.59%		 w9n11	233310	met_419	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met419	17.76623377	0.00684373	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C11H12BNO5	5.874184986	black	-1.418631617	-1.255579027	-1.266897303	-0.103627312	-0.006117544	0.527263594	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22080	1	11	10000	33.562	176.143372	-830	 2-Hexylacetanilide	C14H21NO	625	953	49.90%		 w9n11	234318	" 3,4-Dihydropyridazin-6(1H)-one, 3-(2-butylpyrrol-5-yl)-"	C12H17N3O	576	576	10.30%		 mainlib	164614	" 3,4-Dihydropyridazin-6(1H)-one, 3-(2-butylpyrrol-5-yl)-"	C12H17N3O	576	576	10.30%		 w9n11	233787	met_420	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met420	16.06926407	0.013386989	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C14H21NO	5.248297837	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22359	1	6	9492	31.858	163.133972	-591	 1-Allyl-5-methoxy-2-methylpyridinium tetrafluorofluoroborate	C10H13NO	779	779	24.10%		 w9n11	92682	" 3,4-Dihydro-(1H)-quinoline-2-thione"	C9H9NS	764	764	14.60%		 w9n11	92425	" tricarbonyl[1-deuteriomethyl-3-deuterio-4,4-dimethyl-3,4-dihydrophenyl] iron complexe"	C12H12D2FeO3	756	874	10.90%	97286-61-8	 w9n11	356916	met_429	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met429	17.76623377	0.00684373	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C10H13NO	5.120659552	black	1.480574538	1.361770731	1.436261457	1.570962451	1.567821145	1.601621184	1.580638934	1.511745805	1.455376268	1.739974744	1.59731434	1.471895865	1.682214552	1.632548777	1.576128234	1.75455209	1.69740252	1.661566148
24464	1	8	15410	51.714001	185.115753	-1682	" Sebacic acid, di(1-(4-fluorophenyl)ethyl) ester"	C26H32F2O4	418	468	29.30%		 mainlib	172212	 3-(Hydroxymethyl)-1-(4-methoxyphenyl)-2-butanone	C12H16O3	392	950	8.77%	128869-60-3	 w9n11	203714	" Sebacic acid, di(1-(2-fluorophenyl)ethyl) ester"	C26H32F2O4	391	438	8.43%		 mainlib	172213	met_479	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met479	15.65367965	0.015738588	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C26H32F2O4	3.579606092	black	-1.418631617	0.43756964	0.506616991	-1.031289174	-1.021077498	-0.219094762	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.123139363	-0.967098111
28909	1	16	13583	45.584	263.103424	-1090	" 3-(phenylamino)-5,5-bis(trifluoromethyl)-1,2,4-dithiazoline"	C10H6F6N2S2	503	625	64.70%	125379-52-4	 w9n11	545616	" [(6-Bromonaphthalen-2'-yl)oxy]-(1,1-dimethylethyl)dimethylsilane"	C16H21BrOSi	477	490	19.40%		 w9n11	555596	" 7-(p-chlorophenyl)-4,5-dihydro-7H-thieno[2,3-c]thiopyran-4,5-dicarboxylic Anhydride"	C15H9ClO3S2	431	759	4.08%	77868-66-7	 w9n11	555328	met_617	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met617	15.65367965	0.015738588	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C10H6F6N2S2	5.771837136	black	0.189016321	0.115765512	-1.266897303	0.258502001	0.319245425	0.307768602	-0.029675942	-0.899620229	0.114072973	0.343324638	0.211673522	0.20337007	0.154115094	0.099769269	0.153420619	0.390515717	0.36075033	0.389097785
6240	1	9	7063	23.708	81.050644	106	 N-Acetyl-N-methyl-2-phenylglycine	C11H13NO3	996	996	9.13%		 w9n11	200808	" Carbamic acid, (chlorosulfonyl)-, 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester (CAS)"	C4H2ClF6NO4S	994	994	8.42%	107914-96-5	 w9n11	488032	" 2-{N-[4,4,4-Trifluoro-2-(N'-phenyl-N'-acetylamido)-2,4-dioxobutyl]amino}phenol"	C18H15F3N2O4	993	993	8.09%		 w9n11	643746	met_74	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met74	16.06926407	0.013386989	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C11H13NO3	3.418704404	black	-0.104445019	-0.009488902	0.107939827	0.228752473	0.102403271	0.063887821	0.385111514	0.338970733	0.280376635	0.299155746	0.161849708	0.028943046	0.165279311	0.113162014	0.306678387	0.176414619	0.147188331	0.205975978
45466	1	6	13369	44.865997	207.033249	405	" 3-(Cyclohexylamino)-1,5-dihydro-5-ethylidene-4-(n-propyl)-2H-pyrrol-2-one"	C15H24N2O	953	953	94.00%		 w9n11	318730	" 2?-D-Ribofuranosyl-8-nitro-s-triazolo[1,5-a]pyridine"	C11H12N4O6	826	826	4.09%	59696-95-6	 w9n11	452517	 1-Methoxy-4-(phenylethynyl)benzene	C15H12O	778	778	0.84%		 w9n11	205569	met_994	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met994	16.70995671	0.010410436	-1.01630962	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	0	0	0	0	0	0	8.965784285	1	0.048467697	0	0	1	1	C15H24N2O	4.614480071	black	0.286142353	0.344028684	0.427497308	0.473779211	0.471934748	0.364963687	0.383358917	-0.899620229	0.265961848	0.716383802	0.425971847	0.284750775	0.654486123	0.556171062	0.541541767	0.722942646	0.691448281	0.635733307
44342	0.809766	37	11242	37.729	175.111862	-1424	" 1-Ethyl-3-bromo-1,2,4-triazole"	C4H6BrN3	581	811	22.50%	64907-54-6	 mainlib	138179	" 1-Ethyl-3-bromo-1,2,4-triazole"	C4H6BrN3	581	811	22.50%	64907-54-6	 w9n11	118794	 (Adamant-2-yl)nitromethane	C11H17NO2	576	641	18.10%		 w9n11	168737	met_967	8749	5845	6394	6350	3830	4749	3470	3296	3572	9147	4362	2639	5224	4057	4313	6214	5171	4884	13.09490241	12.51298731	12.64250303	12.63254088	11.90312868	12.21340804	11.76071995	11.68650053	11.80251637	13.15908294	12.09077405	11.36577564	12.35093918	11.98619759	12.074476	12.60130653	12.33622759	12.25384748	met967	13.76623377	0.032359306	-0.101267572	-0.276755382	-0.127293975	-0.007345003	-0.002132687	-0.001658941	12.24969253	12.75013092	11.74991228	12.20521088	12.13720426	12.3971272	0	1	1	1	0	3	12.24791711	1.000144957	0.071880097	0	0	1	1	C4H6BrN3	4.64130674	black	0.529245738	0.57913671	0.669280779	0.780531676	0.753737235	0.869325272	0.979506844	0.922188841	0.959601927	0.884467932	0.905149014	1.233227505	0.960321489	0.975696051	0.98522986	0.901977237	0.896423492	0.911811298
47724	1	133	6122	20.551001	266.999878	492	" Cyclopentasiloxane, decamethyl- (CAS)"	C10H30O5Si5	932	955	94.30%	541-02-6	 w9n11	625387	" Cyclopentasiloxane, decamethyl-"	C10H30O5Si5	928	929	94.30%	541-02-6	 mainlib	234336	" Cyclopentasiloxane, decamethyl- (CAS)"	C10H30O5Si5	928	929	94.30%	541-02-6	 w9n11	625386	met_1067	1.62E+06	1.40E+06	1.30E+06	1.04E+06	1.34E+06	1.37E+06	1.29E+06	1.31E+06	1.59E+06	860629	1.06E+06	1.23E+06	1.09E+06	1.23E+06	1.21E+06	1.19E+06	1.12E+06	1.27E+06	20.62756238	20.4169954	20.31008019	19.9881521	20.35380157	20.38574446	20.29893963	20.32113538	20.60059533	19.71503193	20.01563283	20.23022688	20.0558967	20.23022688	20.20657562	20.18253014	20.0950673	20.27639707	met1067	16.69264069	0.010481752	2.126374417	1.831395218	2.29922369	2.277408809	2.206492657	2.149505674	20.24256604	20.45154599	20.40689012	19.98696388	20.16423307	20.18466484	0	0	1	1	1	3	20.23885958	1.000183136	0.048467697	0	0	1	1	C10H30O5Si5	12.99206194	black	1.80983738	1.808041405	1.876306869	2.040363747	2.16802667	2.170732834	2.300509149	2.268549096	2.328612825	2.107431534	2.177985093	2.334061343	2.220923591	2.31951026	2.291792575	2.177460304	2.126760634	2.144296085
17733	1	97	6122	20.551001	266.999878	475	" Cyclopentasiloxane, decamethyl- (CAS)"	C10H30O5Si5	921	945	93.30%	541-02-6	 w9n11	625387	" Cyclopentasiloxane, decamethyl-"	C10H30O5Si5	905	906	93.30%	541-02-6	 mainlib	234336	" Cyclopentasiloxane, decamethyl-"	C10H30O5Si5	905	906	93.30%	541-02-6	 w9n11	625384	met_307	1.62E+06	1.40E+06	1.30E+06	1.04E+06	1.34E+06	1.37E+06	1.29E+06	1.31E+06	1.59E+06	860629	1.06E+06	1.23E+06	1.09E+06	1.23E+06	1.21E+06	1.19E+06	1.12E+06	1.27E+06	20.62756238	20.4169954	20.31008019	19.9881521	20.35380157	20.38574446	20.29893963	20.32113538	20.60059533	19.71503193	20.01563283	20.23022688	20.0558967	20.23022688	20.20657562	20.18253014	20.0950673	20.27639707	met307	16.69264069	0.010481752	2.126374417	1.831395218	2.29922369	2.277408809	2.206492657	2.149505674	20.24256604	20.45154599	20.40689012	19.98696388	20.16423307	20.18466484	0	0	1	1	1	3	20.23885958	1.000183136	0.048467697	0	0	1	1	C10H30O5Si5	12.99206194	black	-0.441152678	-1.255579027	-0.208115638	-1.031289174	-0.398429504	-0.365429838	-0.929047357	-0.899620229	-0.469645208	-0.120834107	-0.494283458	-0.91438692	-0.131511505	-0.417990665	-0.464561979	-0.049413291	-0.944790729	-0.233510007
10163	1	22	4180	14.035	71.08493	-452	" 3-Octen-2-one, (E)- (CAS)"	C8H14O	728	758	75.50%	18402-82-9	 w9n11	31280	 5-methylene-6-hepten-3-ol	C8H14O	679	707	15.50%	59163-76-7	 w9n11	31570	 3-(3-THIENYL)-2-METHYL PROPANAL	C8H10OS	646	759	4.06%	65857-52-5	 w9n11	74334	met_154	10942	8512	500	2590	10113	9325	8856	10359	14013	500	9869	11655	10703	9418	9533	6066	5485	7615	13.41758884	13.05528244	8.965784285	11.33873638	13.30392341	13.18688801	13.11243951	13.33859712	13.77447823	8.965784285	13.26868819	13.50866138	13.38572761	13.20120501	13.21871458	12.56652978	12.42127591	12.89462832	met154	8.398268398	0.210352525	-0.000693996	-0.538190191	0.336850647	0.314732268	-0.084868146	0.061702754	12.60984927	11.81288519	13.40850495	11.91437795	13.26854907	12.627478	1	0	1	0	0	2	12.60635903	1.000276863	0.238766635	0	0	0	0	C8H14O	5.064832918	black	-0.225791925	-0.273372928	-0.258241698	-0.080309471	0.08781786	0.105864552	0.037567227	0.020876692	-0.11077943	-0.114166765	0.053696569	-0.91438692	0.085646927	-0.069457736	0.140572457	-0.074739603	-0.027579634	0.078889904
25552	0.94486	98	11607	38.953999	135.080826	-811	" 2-Dimethyl(phenyl)silylmethylpenta-1,4-diene"	C14H20Si	773	999	1.77%		 w9n11	226599	" (1S)-1-(2-Naphthy)-1,3-dihydroisobenzothiophene"	C19H16S	773	999	1.77%		 w9n11	399639	 2-(p-Methoxybenzoyl)-1-(diethylphosphonate)ethane	C14H21O5P	773	999	1.77%		 w9n11	464306	met_497	311373	219397	216576	128968	129788	139662	101129	96329	84305	149645	101347	81141	117620	95201	95242	162064	160417	158767	18.24828432	17.74318427	17.72451385	16.97665362	16.98579747	17.09158001	16.62583724	16.55568257	16.36333058	17.19118455	16.62894386	16.30814346	16.84377387	16.53868911	16.5393103	17.30620413	17.29146751	17.27655155	met497	16.05194805	0.013477841	1.227696938	1.134588955	1.208841587	1.274292287	1.276132074	1.350268261	17.01801037	17.90532748	16.51495013	16.70942396	16.64059109	17.29140773	0	1	1	1	0	3	17.01234008	1.000333305	0.048467697	0	0	1	1	C14H20Si	3.467701121	black	0.637798834	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
43531	1	25	11607	38.953999	135.080826	-714	" 3-(p-Methoxyphenyl)-7-(p-methylphenyl)-2-phenyl-1,2,4-triazino[5,6-e]-1,3,4-oxadiazinium chloride hydrchloride salt"	C24H21Cl2N5O2	614	665	68.30%		 w9n11	758178	" 5,5-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-2-ol and 4-(2'-hydroxyphenyl)-4-methylpentanal"	C12H16O2	582	664	18.20%		 w9n11	160471	 4-Methoxy-N'-(2-oxoindolin-3-ylidene)benzhydrazide	C16H13N3O3	530	590	3.64%	82973-18-0	 mainlib	119515	met_952	311373	219397	216576	128968	129788	139662	101129	96329	84305	149645	101347	81141	117620	95201	95242	162064	160417	158767	18.24828432	17.74318427	17.72451385	16.97665362	16.98579747	17.09158001	16.62583724	16.55568257	16.36333058	17.19118455	16.62894386	16.30814346	16.84377387	16.53868911	16.5393103	17.30620413	17.29146751	17.27655155	met952	16.05194805	0.013477841	1.227696938	1.134588955	1.208841587	1.274292287	1.276132074	1.350268261	17.01801037	17.90532748	16.51495013	16.70942396	16.64059109	17.29140773	0	1	1	1	0	3	17.01234008	1.000333305	0.048467697	0	0	1	1	C24H21Cl2N5O2	3.467701121	black	-0.464856682	-1.255579027	-0.33272757	-1.031289174	-0.101115245	0.175990348	0.164288318	0.217544631	0.278130422	-0.952450498	0.358166604	0.296060552	0.366575375	0.191021393	0.116034329	0.236791492	0.275767904	0.176625433
11245	1	20	4683	15.723	119.085304	-740	" 1-CYANO-3,3,3-TRIFLUOROPROPYNE"	C4F3N	539	707	41.80%	66051-48-7	 w9n11	24708	" 1-CYANO-3,3,3-TRIFLUOROPROPYNE"	C4F3N	528	833	41.80%	66051-48-7	 w9n11	24710	" 2-Butynenitrile, 4,4,4-trifluoro-"	C4F3N	524	957	41.80%	66051-48-7	 w9n11	24709	met_183	17395	16098	12345	12855	14904	19218	16638	16996	23385	15504	14328	17382	17488	17138	16820	10938	10888	12060	14.08638506	13.97459384	13.59163922	13.65004199	13.86341196	14.23017058	14.0221944	14.05290763	14.51329581	13.92035286	13.80654962	14.08530647	14.09407769	14.06491114	14.03789009	13.41706135	13.41045135	13.55794229	met183	15.79220779	0.01491381	0.36268364	0.032743956	0.557924316	0.541669264	0.490532248	0.292254737	13.91454151	13.88420604	14.19613261	13.93740298	14.0656263	13.46181833	1	0	0	0	1	2	13.90903725	1.000395732	0.048467697	0	0	1	1	C4F3N	7.573955606	black	-0.032529384	-0.008206493	0.034392492	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.414554427	-0.118779362	-0.89416719	-0.91438692	-0.046438151	-0.056817979	-0.914764625	-0.352804844	0.079234202	0.071829993
43785	0.978156	78	11498	38.588001	121.06501	-474	" 1,1,2,2,3,3-hexamethyl-4,5-bis(methylene)cyclopentane"	C13H22	785	877	25.90%	96806-52-9	 w9n11	127412	 2-(4-Methoxyphenyl)pentanal	C12H16O2	778	919	19.80%		 w9n11	160590	 7-Butyl-7-octen-5-yne	C12H20	775	950	17.50%		 w9n11	96029	met_959	325430	170579	166670	118480	116357	130825	91454	85887	78683	143321	102219	71852	117187	91373	86375	154270	145300	138214	18.31198773	17.38008052	17.34663492	16.85428402	16.82819848	16.99727873	16.48075865	16.39015216	16.26376434	17.12889049	16.64130386	16.13274069	16.83845301	16.4794803	16.39832619	17.23509801	17.14867518	17.07654423	met959	15.30735931	0.017996241	1.192900416	1.073186256	1.170471907	1.254741086	1.254505739	1.312210281	16.89325374	17.67956772	16.37822505	16.63431168	16.5720865	17.15343914	0	1	1	1	0	3	16.88352602	1.000576167	0.051067868	0	0	1	1	C13H22	3.137374491	black	2.465740608	2.348589916	2.604645604	2.417923873	2.261781442	2.715820937	2.800237009	2.802007349	2.862049164	2.7455158	2.856927416	2.845983845	2.968306558	2.694200356	2.655755017	2.660139856	2.667926513	2.572938188
47301	1	20	3804	12.774	285.02597	281	" 1,3-Bis(fluorodimethylsilyl)-2,2,4,4-tetramethyl-1,3-diaza-2,4-disilacyclobutane"	C8H24F2N2Si4	970	970	84.00%		 w9n11	457874	" naphtho[2',1':4,5]thieno[2,3-c]quinoline (CAS)"	C19H11NS	878	878	7.02%	96547-31-8	 w9n11	424716	 2-Chloro-3-methyl-6-(2-thienyl)-5-phenylpyridine	C16H12ClNS	852	852	2.10%		 w9n11	423923	met_1043	27457	14342	22802	17298	14803	24906	17291	16068	14739	48785	15874	18327	17892	11469	11086	20386	19511	20386	14.74488638	13.8079586	14.47687275	14.07831762	13.85360196	14.60420572	14.07773369	13.97190275	13.84735102	15.57415001	13.95437809	14.16168303	14.12702704	13.48545199	13.43645129	14.31529111	14.2520001	14.31529111	met1043	12.84848485	0.045506119	0.436130286	0.160408788	0.494169787	0.432343365	0.668497536	0.522263358	14.17870843	14.34323925	13.96566249	14.56340371	13.68297677	14.29419411	0	1	0	1	0	2	14.16989526	1.000621964	0.089688424	0	0	1	1	C8H24F2N2Si4	22.31297714	black	0.181266083	0.039880819	0.260079461	0.393443536	0.347708599	0.567238724	0.52768106	0.497098447	0.457729854	0.928687625	0.492794793	0.58401019	0.545916727	0.390571918	0.360541451	0.548169613	0.514142733	0.504477727
26013	1	52	14305	48.006001	108.073601	-1132	" 2,3,4,5-Tetrahydro-4-(3',4'-Dimethoxybenzyl)-7-methoxy-2-oxo-1H-benzazepine"	C20H23NO4	459	830	63.00%		 w9n11	567792	" Dimethyl ester of 6-acetoxy-1-hydroxy-3-oxobicyclo[3.2.1]octan-2,4-dicarboxylic acid"	C14H18O8	423	644	15.60%	82031-41-2	 w9n11	501298	 3-(diethoxyphosphinyl)-2-norbornanone	C11H19O4P	380	564	3.43%	109467-61-0	 w9n11	310889	met_526	2776	500	500	500	1140	500	500	500	500	760	769	500	595	500	500	500	1842	500	11.43879185	8.965784285	8.965784285	8.965784285	10.15481811	8.965784285	8.965784285	8.965784285	8.965784285	9.569855608	9.586839788	8.965784285	9.216745858	8.965784285	8.965784285	8.965784285	10.84705735	8.965784285	met526	3.255411255	0.776174452	-0.905317143	-1.085491931	-0.907767027	-0.886031365	-0.805459874	-0.776676697	9.362128893	9.790120141	8.965784285	9.374159894	9.049438143	9.592875305	0	1	0	1	0	2	9.354475553	1.000818147	0.787065581	0	0	0	0	C20H23NO4	2.251251901	black	0.164238112	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.058026982	-0.899620229	-0.894633495	0.056170987	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47493	1	52	12461	41.818996	303.268616	122	" N,N-Diethyl-2,4,6-trisopropylbenzamide"	C20H33NO	975	994	33.00%	64712-52-3	 w9n11	474187	" Methyl 3-oxo-5-phenyl-3H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate"	C19H13NO3	968	987	25.30%		 w9n11	473970	" Methyl 5-oxo-3-phenyl-5H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate"	C19H13NO3	968	987	25.30%		 w9n11	473971	met_1052	46799	56157	56490	26046	32650	47370	47465	33447	31106	11830	43336	16529	35783	32216	27868	20932	56990	39026	15.51419008	15.77717825	15.78570788	14.66877421	14.99479537	15.53168605	15.53457646	15.02958919	14.92490527	13.53016245	15.40327838	14.01271182	15.12698673	14.97548976	14.76632185	14.35342254	15.79842117	15.25214798	met1052	9.056277056	0.170437739	0.683250133	0.527894727	0.830425316	0.795010553	0.594507779	0.753963135	15.06508521	15.69235874	15.16302364	14.31538422	14.95626611	15.1346639	0	0	1	1	0	2	15.05233932	1.000846771	0.200602073	0	0	0	0	C20H33NO	7.251934408	black	0.394241593	0.56671955	0.622723038	0.557988734	0.667288782	0.824472882	0.942830762	0.792195422	0.756249763	0.3468459	0.895627673	0.541049765	0.828422403	0.816707857	0.739901398	0.558758442	0.940936781	0.762194182
23009	0.954145	223	12461	41.818996	303.268616	103	" N,N-Diethyl-2,4,6-trisopropylbenzamide"	C20H33NO	897	983	35.30%	64712-52-3	 w9n11	474187	" Methyl 3-oxo-5-phenyl-3H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate"	C19H13NO3	886	972	24.20%		 w9n11	473970	" Methyl 5-oxo-3-phenyl-5H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate"	C19H13NO3	886	972	24.20%		 w9n11	473971	met_436	46799	56157	56490	26046	32650	47370	47465	33447	31106	11830	43336	16529	35783	32216	27868	20932	56990	39026	15.51419008	15.77717825	15.78570788	14.66877421	14.99479537	15.53168605	15.53457646	15.02958919	14.92490527	13.53016245	15.40327838	14.01271182	15.12698673	14.97548976	14.76632185	14.35342254	15.79842117	15.25214798	met436	9.056277056	0.170437739	0.683250133	0.527894727	0.830425316	0.795010553	0.594507779	0.753963135	15.06508521	15.69235874	15.16302364	14.31538422	14.95626611	15.1346639	0	0	1	1	0	2	15.05233932	1.000846771	0.200602073	0	0	0	0	C20H33NO	7.251934408	black	1.501021557	1.52269877	1.581856423	1.118098981	1.006021293	0.936670342	1.054457253	0.98500907	0.956671154	1.097617615	0.963007962	0.816702812	0.900787391	0.960433009	0.951679428	1.016221341	0.977957743	0.94247279
41266	1	16	4715	15.83	57.070099	-1066	" 2-(1-Hydroxy-2,2-dimethylpropyl)-2-cyclohexenone"	C11H18O2	664	808	32.30%		 w9n11	136862	" Isomer A of 1-Butyl-2,3,6-trimethylcyclohexane"	C13H26	662	725	29.80%		 w9n11	137711	 2-(2'-Oxobutyl)-1-cyclopentanone	C9H14O2	633	686	8.45%	137846-67-4	 w9n11	75285	met_914	85952	79981	33862	79371	35768	104392	76338	85775	120172	46963	64945	83952	87412	90284	89444	33605	35059	50583	16.39124359	16.2873697	15.04737957	16.27632436	15.12638183	16.67165163	16.22011377	16.3882696	16.87474126	15.51923695	15.98693084	16.35727707	16.41554373	16.46218272	16.44869709	15.03638828	15.09749723	15.62636498	met914	15.06493506	0.019757635	0.950249842	0.586137703	1.201959176	1.218055359	1.062710632	0.787013111	16.02478594	15.90866428	16.49437488	15.95448162	16.44214118	15.25341683	1	0	1	0	1	3	16.01061576	1.000885049	0.053276806	0	0	1	1	C11H18O2	3.605186292	black	0.468198254	0.365092992	0.39515648	0.571691135	0.544264959	0.537326477	0.649915748	0.638180383	0.58697319	1.122763815	0.662592332	0.648736932	0.639591423	0.632846672	0.597674876	0.769893812	0.676516356	0.641357382
27637	1	10	6980	23.43	82.055878	-165	" 1,2-dihydro-1-hydroxy-3-(trichloromethyl)-2,4,1-benzodiazaborine"	C8H6BCl3N2O	830	830	83.90%		 w9n11	356109	" N,N'-Bis(1-chloro-2-methylprop-1-enyl)piperazine"	C12H20Cl2N2	759	759	12.00%		 w9n11	356979	" (2,6-Diisopropyl-phenyl)phosphonyl dibromide - dichloride"	C12H17Br2Cl2P	699	699	2.12%		 w9n11	702536	met_571	500	500	500	5942	500	500	7543	4768	2829	2608	500	500	500	2775	4551	500	500	500	8.965784285	8.965784285	8.965784285	12.53673289	8.965784285	8.965784285	12.88092271	12.21916852	11.46607646	11.34872815	8.965784285	8.965784285	8.965784285	11.43827206	12.15196787	8.965784285	8.965784285	8.965784285	met571	16.95238095	0.009459854	-0.684598838	-1.313702649	-0.002417627	-0.370998294	-0.69422518	-0.949746451	10.15610049	8.965784285	12.18872256	9.760098908	10.85200807	8.965784285	1	0	1	0	1	3	10.14647962	1.000948197	0.048467697	0	0	1	1	C8H6BCl3N2O	3.50217149	black	0.079740671	-0.013547293	-0.009732641	0.211404185	0.174256296	-0.996562187	0.110704415	-0.899620229	0.020506955	0.312089432	0.127556406	-0.059245017	0.217947713	0.089823155	0.083804275	0.338324016	0.24126462	0.320951654
31311	1	152	11592	38.903999	149.096237	-373	 Tetradecanoic acid	C14H28O2	692	711	61.90%	544-63-8	 replib	9631	 Tetradecanoic acid	C14H28O2	692	711	61.90%	544-63-8	 w9n11	261749	 Tetradecanoic acid (CAS)	C14H28O2	663	808	61.90%	544-63-8	 w9n11	261732	met_743	843971	557425	544365	357724	367279	403275	287384	263513	239762	444511	309494	219764	356762	280968	271794	454564	451211	438905	19.6868339	19.08841818	19.05421479	18.44848739	18.48651688	18.62140445	18.13262022	18.00751461	17.8712435	18.7618596	18.23955192	17.74559555	18.44460243	18.1000463	18.05215408	18.79412391	18.78344271	18.74354918	met743	16.29437229	0.012258202	1.645935998	1.510114069	1.626238132	1.717741958	1.712610066	1.75976936	18.51880291	19.27648896	18.00379278	18.24900235	18.19893427	18.77370527	0	1	1	1	0	3	18.50038472	1.000995557	0.048467697	0	0	1	1	C14H28O2	3.832414169	black	0.47100379	0.547903278	0.198059924	0.742413459	0.807876649	0.84097106	0.930754211	0.969531505	1.051076483	0.681747222	0.844618954	0.896202323	0.99164791	0.999032984	0.926856028	0.430696372	0.386338674	0.515440872
10831	1	114	12700	42.620998	73.0327	-1709	" 1,3-Dioxolane, 2-pentadecyl-"	C18H36O2	490	602	10.80%	4360-57-0	 mainlib	40594	" 1,3-Dioxolane, 2-pentadecyl-"	C18H36O2	490	602	10.80%	4360-57-0	 w9n11	422349	" 1,3-Dioxolane, 2-pentadecyl- (CAS)"	C18H36O2	490	602	10.80%	4360-57-0	 w9n11	422351	met_175	97301	77553	70114	31879	24439	19247	18940	15183	12721	19697	15035	14572	16281	18426	15491	25242	21491	30758	16.57016701	16.24289497	16.09741492	14.96031875	14.57689763	14.23234597	14.20914871	13.89016926	13.63492447	14.26568829	13.87603725	13.83091128	13.99090169	14.1694553	13.91914266	14.6235386	14.39144499	14.90867408	met175	14.3030303	0.026428369	0.551199919	0.695661665	0.47943491	0.530627805	0.505285569	0.618034957	14.58985412	16.3034923	13.91141415	13.99087894	14.02649988	14.64121922	0	1	1	1	0	3	14.5747009	1.001039693	0.063663004	0	0	1	1	C18H36O2	1.713538008	black	0.345456563	0.393964839	0.430140899	1.201780672	1.194434715	1.11252566	-0.929047357	-0.525361903	-0.894633495	0.081842435	0.218990905	-0.617359702	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23256	1	59	12700	42.620998	73.0327	-1750	 bis[(t-butyl)dimethylsilyl] oxalate	C14H30O4Si2	372	719	24.50%		 w9n11	511824	" 1,2,4-thiadiazol-5(4H)-one, 4-butyl-3-methyl-"	C7H12N2OS	357	927	14.90%	64671-68-7	 w9n11	112216	" (2S,5R)-5-Allyl-5-(2-bromoallyl)-2,5-dihydro-3,6-dimethoxy-2-isopropylpyrazine"	C15H25BrN2O2	334	412	5.43%		 w9n11	573274	met_443	97301	77553	70114	31879	24439	19247	18940	15183	12721	19697	15035	14572	16281	18426	15491	25242	21491	30758	16.57016701	16.24289497	16.09741492	14.96031875	14.57689763	14.23234597	14.20914871	13.89016926	13.63492447	14.26568829	13.87603725	13.83091128	13.99090169	14.1694553	13.91914266	14.6235386	14.39144499	14.90867408	met443	14.3030303	0.026428369	0.551199919	0.695661665	0.47943491	0.530627805	0.505285569	0.618034957	14.58985412	16.3034923	13.91141415	13.99087894	14.02649988	14.64121922	0	1	1	1	0	3	14.5747009	1.001039693	0.063663004	0	0	1	1	C14H30O4Si2	1.713538008	black	-1.023410388	-1.069375066	-1.153503533	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24081	0.981786	141	12700	42.620998	73.0327	-314	" 1,3-Dimethyl-6-(4-chlorophenyl)pyrazolo[3,4-b]pyrazine 4-oxide"	C13H11ClN4O	664	701	89.80%		 w9n11	391818	" Estran-3-one, 17-hydroxy-, (5?,17?)- (CAS)"	C18H28O2	551	585	5.53%	1434-85-1	 w9n11	399370	" 1-Chloro-1-fluoro-2,5-diphenylbenzocyclopropene"	C19H12ClF	536	567	3.35%	68962-37-8	 w9n11	449444	met_466	97301	77553	70114	31879	24439	19247	18940	15183	12721	19697	15035	14572	16281	18426	15491	25242	21491	30758	16.57016701	16.24289497	16.09741492	14.96031875	14.57689763	14.23234597	14.20914871	13.89016926	13.63492447	14.26568829	13.87603725	13.83091128	13.99090169	14.1694553	13.91914266	14.6235386	14.39144499	14.90867408	met466	14.3030303	0.026428369	0.551199919	0.695661665	0.47943491	0.530627805	0.505285569	0.618034957	14.58985412	16.3034923	13.91141415	13.99087894	14.02649988	14.64121922	0	1	1	1	0	3	14.5747009	1.001039693	0.063663004	0	0	1	1	C13H11ClN4O	1.713538008	black	-1.418631617	-0.118980205	-0.183496279	-1.031289174	-1.021077498	-0.813533899	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42038	1	96	11564	38.810001	135.080795	-103	" 1-(3,3-dimethylbutenyl)-2-formyl-1-cyclohexene"	C13H20O	932	947	18.90%	114048-86-1	 w9n11	161228	 (E)-2-(2H(1)-4-Methoxyphenylethene	C9H9DO	927	976	15.30%		 w9n11	41591	" (2S,3S)-Methyl 2-(tert-Butoxycarbonylamino)-4-(4-methoxyphenyl)-3-methyl-4-oxobutanoate"	C18H25NO6	912	958	9.24%		 w9n11	588922	met_929	2.14E+06	1.39E+06	1.38E+06	944048	926503	1.02E+06	716965	675825	616588	1.14E+06	787817	569326	906162	740201	699125	1.19E+06	1.15E+06	1.13E+06	21.02917937	20.40665345	20.39623684	19.84850069	19.82143612	19.96013772	19.45154317	19.36629019	19.23394729	20.12060239	19.58750102	19.11889546	19.78940947	19.49755756	19.4151909	20.18253014	20.13320243	20.10789134	met929	16.9004329	0.009656218	2.024360429	1.875491648	2.003726499	2.107217358	2.098469693	2.137562754	19.87669151	20.61068988	19.35059355	19.60899963	19.56738598	20.14120797	0	1	1	1	0	3	19.8557754	1.001053402	0.048467697	0	0	1	1	C13H20O	3.480566646	black	1.883887142	1.725344694	1.816732487	1.966117317	1.96408439	1.988750413	1.980463828	1.920164237	1.873712404	2.148460816	1.996245691	1.908637621	2.081162359	2.045115762	1.999820529	2.138602662	2.08099853	2.032776033
44604	0.914671	21	11507	38.618999	135.080765	-259	 N-phenyl-N-ehylaniline	C14H15N	813	896	40.40%	606-99-5	 w9n11	174631	 1H-9-methoxy-benz[f]indole	C13H11NO	800	882	26.10%	121045-68-9	 w9n11	174457	 2-[4(or 5)-(2-Phenylimidazolyl)]propionitrile	C12H11N3	798	880	24.10%	52910-09-5	 w9n11	174278	met_978	62575	45372	43413	30715	30357	32506	25369	24030	21292	34136	27364	18810	29740	20338	23296	39113	39402	35456	15.93329877	15.46951463	15.4058395	14.90665576	14.8897416	14.98841842	14.63077903	14.55254903	14.37802385	15.0590064	14.73999151	14.19921223	14.86011703	14.31189019	14.50779464	15.25536058	15.26598124	15.11374217	met978	15.82683983	0.01471419	0.645316275	0.504049406	0.649708187	0.682035293	0.696031977	0.775776833	14.92827193	15.6028843	14.52045064	14.66607005	14.55993395	15.21169466	0	1	1	1	0	3	14.91220672	1.001077319	0.048467697	0	0	1	1	C14H15N	3.497780069	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.748252431	-0.929047357	-0.899620229	-0.894633495	-0.728299885	-0.89416719	-0.91438692	-0.912222436	0.018885734	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42666	1	119	9970	33.462002	205.159317	-107	 3-(Dimethylphenylsilyl)-2-methylpropionamide	C12H19NOSi	928	955	37.10%		 w9n11	239955	 4-[Phenylethynyl]-acetophenone	C16H12O	926	953	34.20%		 w9n11	238749	" Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (CAS)"	C15H24O	906	925	15.60%	128-37-0	 w9n11	237850	met_944	5.49E+06	4.53E+06	3.64E+06	3.19E+06	4.74E+06	4.60E+06	5.09E+06	6.01E+06	6.12E+06	2.36E+06	3.79E+06	4.04E+06	2.98E+06	4.78E+06	4.34E+06	2.52E+06	2.75E+06	4.84E+06	22.38837472	22.11107962	21.79550702	21.60512499	22.17645563	22.13320243	22.27923423	22.51893356	22.54510022	21.17035543	21.85376642	21.94592386	21.5068809	22.18857919	22.04926361	21.2649923	21.39100019	22.20657562	met944	17.17748918	0.008652609	2.608267254	2.282151553	2.871290837	2.775956704	2.679858195	2.545912316	21.97159435	22.09832045	22.447756	21.6566819	21.9149079	21.62085604	0	0	1	1	1	3	21.94770446	1.001088492	0.048467697	0	0	1	1	C12H19NOSi	6.131113046	black	1.452767571	1.330865812	1.388722412	1.528367749	1.535270589	1.569752314	1.540946911	1.465958131	1.424523239	1.718660477	1.581094532	1.456270427	1.65999246	1.587656763	1.520947871	1.706008114	1.648991633	1.611284221
13927	1	44	11027	37.007999	173.084335	-350	 Methyl 4-Phenylselenomethyl-1-thiacyclopentan-3-one-4-carboxylate	C13H14O3SSe	627	895	82.00%		 w9n11	540984	" 9-methyl-4-phenylsulfonyl-1,6-methanobicyclo[6.3.0]undeca-2-en-12-one"	C19H22O3S	576	598	16.50%	129918-58-7	 w9n11	542421	" 5-Chloro-6-(2,6-dichlorophenyl)-3-methyl-8H-imidazo[2,1-c][1,4]oxazin-8-one"	C13H7Cl3N2O2	460	580	0.96%		 w9n11	535942	met_235	36180	38919	33669	2736	1612	1418	1553	568	500	1393	500	1272	1084	949	1325	1316	500	500	15.14290479	15.24818702	15.03913325	11.41785251	10.65463603	10.46964182	10.60084211	9.14974712	8.965784285	10.44397954	8.965784285	10.31288296	10.08214904	9.890264277	10.37177664	10.36194377	8.965784285	8.965784285	met235	12	0.061968804	-0.491854177	0.377505385	-0.735346736	-0.582712118	-0.650581358	-0.82051192	10.84737679	15.14340835	9.572124506	9.907548928	10.11472999	9.431170781	0	1	1	1	1	4	10.83379651	1.00125351	0.113278556	0	0	0	0	C13H14O3SSe	4.676943895	black	0.001802321	-0.031255629	0.01093275	-1.031289174	-1.021077498	0.037064355	-0.929047357	-0.899620229	-0.051036966	0.023786249	-0.89416719	-0.323513925	-0.515621288	-0.902007961	-0.914764625	-0.937350513	-0.944790729	0.013815722
42506	1	15	7923	26.594	142.077072	155	" Naphthalene, 2-methyl- (CAS)"	C11H10	929	929	65.30%	91-57-6	 w9n11	55016	 (E/Z)-4-Phenylpent-1-yn-3-ene	C11H10	879	879	13.30%		 w9n11	55042	 methylnaphthalene	C11H10	861	904	6.84%		 w9n11	55027	met_940	6926	6998	5501	6465	5012	4868	4936	5340	5995	4134	5173	5331	6496	6141	5991	3734	4210	4495	12.75780667	12.77272695	12.42547819	12.65843465	12.2911707	12.24911345	12.26912668	12.38262403	12.54954404	12.01332267	12.33678548	12.38019047	12.66533592	12.58425789	12.54858112	11.86650621	12.03960452	12.1341054	met940	18.21645022	0.00571344	-0.059338854	-0.304743435	0.05472301	0.124356774	0.009461707	-0.107943183	12.39957294	12.65200394	12.40043158	12.24343287	12.59939164	12.01340538	0	0	1	0	1	2	12.38173308	1.00144082	0.048467697	0	0	1	1	C11H10	5.342448372	black	0.389675322	0.486571391	0.335676088	0.776858729	0.794616325	0.770311366	0.891365268	0.935354359	0.959455125	0.728457701	0.894710304	0.941870319	0.867897559	0.942681608	0.951758865	0.659120338	0.630403821	0.714054509
8194	1	58	11432	38.367001	149.09613	-259	" 7-acetoxy-2-methyl[1,2,4]triazolo[1,5-a]pyridine"	C9H9N3O2	816	989	32.90%		 w9n11	157019	" 4-(Acetyloxy)-1,3-dihydro-2H-indol-2-one"	C10H9NO3	809	981	25.20%		 w9n11	157283	" 1-Acetyl-4-hydroxy-1,2,3,4-tetrahydro-4-quinoline"	C11H13NO2	801	974	18.80%		 w9n11	157517	met_123	485002	280997	278678	200505	182379	212768	137131	129260	116990	245099	159089	103490	183804	148175	134593	276277	251028	241368	18.88763117	18.1001952	18.08823959	17.61327869	17.47658009	17.69892166	17.06519522	16.97991637	16.83602569	17.90300507	17.27947456	16.65913184	17.48780864	17.17694253	17.03824385	18.07575594	17.93748877	17.88087489	met123	16.15584416	0.012941488	1.388795161	1.25901907	1.333680574	1.443229326	1.437702095	1.536346397	17.59626015	18.35868865	16.96037909	17.28053716	17.23433167	17.96470653	0	1	1	1	0	3	17.55972862	1.002080415	0.048467697	0	0	1	1	C9H9N3O2	3.886051193	black	0.399624461	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.211327593	-0.899620229	-0.894633495	0.34339466	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22276	1	68	11432	38.367001	149.09613	-181	" 1-Acetyl-4-hydroxy-1,2,3,4-tetrahydro-4-quinoline"	C11H13NO2	851	996	27.70%		 w9n11	157517	" 4-(Acetyloxy)-1,3-dihydro-2H-indol-2-one"	C10H9NO3	842	988	20.10%		 w9n11	157283	 3-acetoamidobenzo[b]thiophene	C10H9NOS	835	977	15.40%	16810-40-5	 w9n11	157136	met_428	485002	280997	278678	200505	182379	212768	137131	129260	116990	245099	159089	103490	183804	148175	134593	276277	251028	241368	18.88763117	18.1001952	18.08823959	17.61327869	17.47658009	17.69892166	17.06519522	16.97991637	16.83602569	17.90300507	17.27947456	16.65913184	17.48780864	17.17694253	17.03824385	18.07575594	17.93748877	17.88087489	met428	16.15584416	0.012941488	1.388795161	1.25901907	1.333680574	1.443229326	1.437702095	1.536346397	17.59626015	18.35868865	16.96037909	17.28053716	17.23433167	17.96470653	0	1	1	1	0	3	17.55972862	1.002080415	0.048467697	0	0	1	1	C11H13NO2	3.886051193	black	-1.418631617	0.182850857	-1.266897303	0.140559331	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
44347	1	58	11432	38.367001	149.09613	-284	" 1-Acetyl-4-hydroxy-1,2,3,4-tetrahydro-4-quinoline"	C11H13NO2	821	984	26.40%		 w9n11	157517	" Benzothiazole, 2-butyl- (CAS)"	C11H13NS	818	978	23.40%	54798-95-7	 w9n11	157656	" 4-(Acetyloxy)-1,3-dihydro-2H-indol-2-one"	C10H9NO3	809	972	17.00%		 w9n11	157283	met_968	485002	280997	278678	200505	182379	212768	137131	129260	116990	245099	159089	103490	183804	148175	134593	276277	251028	241368	18.88763117	18.1001952	18.08823959	17.61327869	17.47658009	17.69892166	17.06519522	16.97991637	16.83602569	17.90300507	17.27947456	16.65913184	17.48780864	17.17694253	17.03824385	18.07575594	17.93748877	17.88087489	met968	16.15584416	0.012941488	1.388795161	1.25901907	1.333680574	1.443229326	1.437702095	1.536346397	17.59626015	18.35868865	16.96037909	17.28053716	17.23433167	17.96470653	0	1	1	1	0	3	17.55972862	1.002080415	0.048467697	0	0	1	1	C11H13NO2	3.886051193	black	0.485640371	0.414964661	0.45025825	0.563081052	0.516305855	0.604825428	0.519443774	0.566065067	0.5174181	0.8265389	0.561014447	0.496876458	0.728236032	0.614193222	0.577711339	0.779803957	0.708266623	0.672849832
33486	1	24	5673	19.044998	57.070072	-454	 Tetradecane (CAS)	C14H30	845	910	10.60%	629-59-4	 w9n11	178302	" Heptadecane, 2-methyl- (CAS)"	C18H38	840	941	8.51%	1560-89-0	 w9n11	337129	 Octadecane (CAS)	C18H38	839	940	8.18%	593-45-3	 w9n11	337178	met_807	186060	189207	77197	196873	175939	241562	267814	289593	440825	161858	255101	269912	366336	308089	301960	68355	89703	125308	17.50540841	17.52960594	16.23625716	17.58690574	17.42471579	17.882034	18.03087185	18.1436672	18.74984652	17.30436915	17.96070903	18.04212959	18.48280796	18.23298765	18.20399793	16.06075925	16.45286861	16.935119	met807	16.64069264	0.010698539	1.398432543	0.909537022	1.710370016	1.748451527	1.576976586	1.126528906	17.63121851	17.09042384	18.30812853	17.76906926	18.30659784	16.48291562	1	0	0	0	1	2	17.59142702	1.002261982	0.048467697	0	0	1	1	C14H30	2.996591126	black	0.766830443	1.019726315	0.983238373	1.40006935	1.280659161	1.111710669	1.283448838	1.147817224	1.15407921	1.097874177	1.126838488	1.016287566	1.557665344	1.365240512	1.310762526	1.085090919	1.176094126	1.021318294
36173	1	13	1142	3.843	86.03627	-623	" 1,2-Ethanediol, diacetate (CAS)"	C6H10O4	745	953	40.90%	111-55-7	 w9n11	59465	 nadolol-tris(O-TMS)	C26H51NO4Si3	722	880	15.00%		 w9n11	780222	 N-Butyl-2-(trimethylsilyl)allylamine	C10H23NSi	718	918	12.60%		 w9n11	143706	met_827	70909	48231	48094	33695	30222	62292	38481	36841	41311	95265	38417	27020	44174	25718	30135	27541	32040	24424	16.11368113	15.5576731	15.5535693	15.04024691	14.88331152	15.92675927	15.23185867	15.1690246	15.33423836	16.53965865	15.22945724	14.72174005	15.43090986	14.65049083	14.87915244	14.74929332	14.96758653	14.57601187	met827	12.32900433	0.05501894	0.743874294	0.54220109	0.852438047	0.803378275	0.93211668	0.65217452	15.28343923	15.74164118	15.24504054	15.49695198	14.98685104	14.76429724	0	1	0	1	1	3	15.2469564	1.002392795	0.103722663	0	0	0	0	C6H10O4	22.38778819	black	0.618573384	0.714283968	0.322684022	0.927935476	1.012096309	1.035068983	1.143211268	1.149361247	1.272520036	0.981596879	1.106905458	1.239943859	1.23692804	1.203875727	1.215464507	0.685998171	0.642649149	0.728672454
20904	1	50	14191	47.624001	159.098633	123	 Alcyopterosin C	C15H19NO4	818	818	96.10%		 w9n11	400955	 l-2-[1-(4-methoxyphenyl)-2-nitroethyl]-cyclohexanone	C15H19NO4	682	682	3.57%	67861-09-0	 w9n11	400829	 DIHYDRO-RIBENONE	C20H34O2	550	550	0.14%		 w9n11	482637	met_376	2166	500	500	789	500	500	665	500	500	500	582	500	565	500	500	500	500	500	11.08081753	8.965784285	8.965784285	9.62388149	8.965784285	8.965784285	9.37721053	8.965784285	8.965784285	8.965784285	9.184875343	8.965784285	9.142107057	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met376	6.753246753	0.344270881	-0.955177981	-1.11852603	-0.868686286	-0.893060277	-0.900030485	-0.949746451	9.18515002	9.670795366	9.102926367	9.038814637	9.024558542	8.965784285	0	1	1	1	1	4	9.160575839	1.002682602	0.376199229	0	0	0	0	C15H19NO4	3.340723788	black	0.795779071	0.573376848	0.836058497	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.807325025	0.767868547
2254	1	11	4313	14.482	56.062046	-306	 2-Aminocyanoacetamide	C3H5N3O	726	951	58.10%	6719-21-7	 w9n11	9766	 2-Aminocyanoacetamide	C3H5N3O	726	951	58.10%	6719-21-7	 w9n11	9767	 2-Aminocyanoacetamide	C3H5N3O	726	951	58.10%	6719-21-7	 mainlib	22259	met_43	26337	25112	12032	26915	25079	31596	33323	34853	59246	22552	31926	35571	43702	39942	39189	12126	14934	16673	14.6848034	14.61608931	13.55458885	14.7161228	14.6141922	14.94745431	15.02423067	15.08899522	15.85443013	14.46096776	14.96244419	15.11841391	15.41541168	15.28561895	15.25816114	13.56581611	13.86631302	14.02522609	met43	17.36796537	0.008021928	0.598108638	0.141752374	0.873310046	0.89850432	0.748262005	0.390809391	14.75925644	14.28516052	15.32255201	14.84727529	15.31973059	13.81911841	1	0	0	0	1	2	14.71876736	1.002750847	0.048467697	0	0	1	1	C3H5N3O	3.87115357	black	1.328151489	1.188212084	1.260693638	1.378547069	1.362288606	1.425549808	1.379004061	1.336341234	1.285696426	1.591619767	1.417260197	1.304226322	1.495394884	1.446301391	1.387991702	1.592424041	1.531294307	1.485320844
44428	1	70	11319	37.987999	121.064911	-240	" 10-Cyano-4,9-dioxadeca-1,6-diyne"	C9H9NO2	805	966	34.20%		 w9n11	92369	 7-Butyl-7-octen-5-yne	C12H20	796	977	24.90%		 w9n11	96029	" 3,5,6,6-Tetramethyl-3,4-heptadienenitrile"	C11H17N	790	942	19.50%		 w9n11	92880	met_969	569315	321814	297465	218829	181794	222546	137507	127673	116884	243379	160055	105980	194666	146054	134962	287001	253226	254975	19.11886759	18.29586756	18.1823604	17.73944442	17.47194506	17.76374404	17.06914554	16.96209393	16.83471793	17.89284516	17.28820822	16.69343251	17.5706414	17.15614234	17.04219373	18.13069624	17.95006602	17.95999627	met969	15.03030303	0.020022331	1.40607499	1.306500363	1.332277543	1.449422582	1.440844669	1.549844034	17.65837784	18.53236518	16.95531913	17.2914953	17.25632583	18.01358618	0	1	1	1	0	3	17.60981832	1.002757525	0.053590633	0	0	1	1	C9H9NO2	3.186925192	black	-0.275518641	-0.306571663	-0.248175842	-0.009457587	-0.198502593	-0.095842536	-0.132587556	-0.140534079	-0.108760291	0.241214363	-0.025336779	-0.222275645	0.044141595	-0.038199885	-0.027976719	0.072208244	-0.014587973	-0.062597095
41653	1	14	6806	22.846001	131.085114	125	 (Z)-3-(4-Methylphenyl)-2-propenal	C10H10O	912	949	19.70%	71277-10-6	 w9n11	60707	" 1,2-Dimethyl-1-phenylcyclopropane isomer"	C11H14	912	949	19.70%		 w9n11	61177	 2H-2-Methyl-1-benzopyran	C10H10O	904	940	14.70%		 w9n11	60926	met_925	11008	11781	4930	10326	10309	11193	11875	13870	19991	9156	12569	12707	15337	14376	14303	4419	5338	7102	13.42626475	13.52417438	12.26737193	13.33399388	13.33161677	13.45030915	13.53563989	13.75968017	14.28706302	13.16050175	13.61758225	13.63333584	13.90472869	13.81137469	13.80403016	12.10950422	12.38208359	12.79400965	met925	16.34632035	0.012011032	0.211586604	-0.190646768	0.463545434	0.477431168	0.357473286	0.006566689	13.37197327	13.07260369	13.86079436	13.47047328	13.84004451	12.42853248	1	0	0	0	1	2	13.33448967	1.002811026	0.048467697	0	0	1	1	C10H10O	5.73777065	black	-1.418631617	-1.255579027	-1.16387094	-1.031289174	-0.619192972	-0.723236313	-0.754749859	-0.899620229	-0.894633495	-0.445786801	-0.356792542	-0.364920423	-0.186572097	-0.902007961	-0.40273983	-0.389649829	-0.512435361	-0.592185618
16836	1	56	11578	38.856998	107.049461	116	 2-Cyclohexen-1-carbonitrile	C7H9N	941	977	33.20%	13048-17-4	 w9n11	14658	 3-Methylene-5-methyl-1-heptyne isomer	C9H14	912	948	9.40%		 w9n11	27760	 7-exo-Hydroxymethylbicyclo[4.1.0]hept-2-ene	C8H12O	912	946	9.40%		 w9n11	29289	met_286	738390	529687	501900	324316	351612	354391	278887	260336	174731	355792	298860	160432	347148	278633	262509	405902	361593	389607	19.49402349	19.01478058	18.93704042	18.30704067	18.42362478	18.43498244	18.08932116	17.9900153	17.41477606	18.44067455	18.18911029	17.29160241	18.40519133	18.08800661	18.00200736	18.63077192	18.46400722	18.57166007	met286	14.995671	0.020290412	1.609691479	1.474932506	1.578345333	1.708114479	1.633818211	1.699500539	18.3885493	19.14861483	17.83137084	17.97379575	18.16506843	18.55547974	0	1	1	1	0	3	18.33486592	1.00292794	0.053741495	0	0	1	1	C7H9N	2.754959634	black	-0.965721978	-0.582452373	-0.894595791	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.266815905	-0.937350513	-0.944790729	-0.967098111
23926	1	30	11578	38.856998	107.049461	-124	 2-Cyclohexen-1-carbonitrile	C7H9N	917	944	8.05%	13048-17-4	 w9n11	14658	" (3S)-1,2-Epoxy-6-methoxyirid-8-en-7-ol"	C11H18O3	907	997	5.68%		 w9n11	176637	" (2RS,5RS,6RS,8RS,10SR)-8-Methoxymethoxy-6-methoxymethoxymethyl-10-methyl-2-pivaloyloxyspiro[4.5]decane"	C21H38O6	904	999	5.02%		 w9n11	654473	met_458	738390	529687	501900	324316	351612	354391	278887	260336	174731	355792	298860	160432	347148	278633	262509	405902	361593	389607	19.49402349	19.01478058	18.93704042	18.30704067	18.42362478	18.43498244	18.08932116	17.9900153	17.41477606	18.44067455	18.18911029	17.29160241	18.40519133	18.08800661	18.00200736	18.63077192	18.46400722	18.57166007	met458	14.995671	0.020290412	1.609691479	1.474932506	1.578345333	1.708114479	1.633818211	1.699500539	18.3885493	19.14861483	17.83137084	17.97379575	18.16506843	18.55547974	0	1	1	1	0	3	18.33486592	1.00292794	0.053741495	0	0	1	1	C7H9N	2.754959634	black	0.480873538	-1.255579027	0.50985844	0.583727513	0.657519863	-0.996562187	0.735554807	0.756005175	0.641278543	0.79252304	0.693213708	0.673057895	0.783300069	0.650290778	0.752137264	-0.937350513	0.669450307	-0.967098111
45957	1	4	1351	4.544	214.9823	-107	 2-(1-thiophenylcycloprop-1-yl)-pyrrole	C13H13NS	964	966	8.00%	87385-11-3	 w9n11	223258	 cis/trans-1-Phenylthio-2(E)-propenylcyclopropanecarbonitrile	C13H13NS	962	964	7.38%		 w9n11	223278	 trans-2-Ethoxy-2-methyl-1-phenylthiocyclopropanecarbonitrile	C13H13NS	960	962	6.81%		 w9n11	223280	met_999	10710	10574	10441	11920	11378	10285	8597	10231	8691	11800	11755	13047	11657	10224	9229	10383	12794	14321	13.38667086	13.36823361	13.34997227	13.54109662	13.47395937	13.32825417	13.06961759	13.32065954	13.08530647	13.52649924	13.52098692	13.67143049	13.50890893	13.31967212	13.17195862	13.34193573	13.64317977	13.80584462	met999	17.14285714	0.008772316	0.232828038	-0.108220514	0.267473355	0.333180133	0.386911478	0.329442397	13.44777005	13.36829225	13.15852787	13.57297222	13.33351322	13.5969867	1	1	0	1	0	3	13.40605845	1.003111399	0.048467697	0	0	1	1	C13H13NS	47.3112456	black	1.308083578	1.357803435	1.025219136	1.642914929	1.703087811	1.720594832	1.840459181	1.864768084	1.979122717	1.617720502	1.752490657	1.916901196	1.856232712	1.921353567	1.907808808	1.361560088	1.350864695	1.512736158
47777	1	137	11185	37.537998	281.051361	-658	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	688	745	31.80%	541-01-5	 replib	29913	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	688	745	31.80%	541-01-5	 w9n11	782552	" Heptasiloxane, hexadecamethyl- (CAS)"	C16H48O6Si7	687	744	31.80%	541-01-5	 w9n11	782553	met_1073	59249	60089	52927	33569	30711	27083	26671	24602	24319	51464	23548	20122	22540	20226	20508	24813	24091	25116	15.85450318	15.87481329	15.69171626	15.03484194	14.90646787	14.72509994	14.7029843	14.58648798	14.56979629	15.65127597	14.52331691	14.29648609	14.4601999	14.30392341	14.32389918	14.59880855	14.55620666	14.6163191	met1073	15.32467532	0.017876349	0.634441469	0.559325163	0.677432409	0.626128626	0.741500683	0.604095653	14.88880325	15.80701091	14.61975619	14.82369299	14.36267416	14.59044477	0	1	1	1	1	4	14.84071581	1.003240237	0.050860795	0	0	1	1	C16H48O6Si7	7.487116415	black	0.488454525	0.592840518	0.596680447	0.660002479	0.642553519	0.600768408	0.705855815	0.668569155	0.657872256	0.950642311	0.650974943	0.622884796	0.640043744	0.624646581	0.613695552	0.626900398	0.598100169	0.587286391
44597	1	10	6580	22.087999	179.929581	-333	 Arsenic trichloride	AsCl3	712	766	85.30%	7784-34-1	 w9n11	129002	" 3,4,5-trichlorocyclohepta-2,4,6-trien-1-one"	C7H3Cl3O	623	674	7.37%		 w9n11	201891	" Benzene, 1,2,4-trichloro-"	C6H3Cl3	613	663	5.20%	120-82-1	 replib	27181	met_976	500	500	500	500	500	930	500	500	500	863	500	500	500	4659	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.861086906	8.965784285	8.965784285	8.965784285	9.753216749	8.965784285	8.965784285	8.965784285	12.18580462	8.965784285	8.965784285	8.965784285	8.965784285	met976	12.72727273	0.047577207	-0.933539701	-1.313702649	-0.907767027	-0.602700442	-0.845617998	-0.949746451	9.264218492	8.965784285	8.965784285	9.228261773	10.03912439	8.965784285	1	1	1	0	1	4	9.232947804	1.003386858	0.09275844	0	0	1	1	AsCl3	8.146033554	black	0.284483235	0.412328272	0.663897542	0.06788564	0.143469843	0.084809972	0.456780583	0.464608561	0.384159967	0.18823822	0.38054111	0.621559414	0.587628196	0.649062069	0.896843858	0.325272709	0.422020875	0.549952177
11296	0.854038	167	12667	42.510998	73.031593	-387	" (E)-{9,9'-bis[(2-propyl-4,5,7-trihydroxy-9,10-dihydro-10-oxo)anthracene]"	C34H30O8	669	744	84.30%	97948-90-8	 w9n11	792695	" {9,9'-bis[(2-propyl-4,5,7-trihydroxy-9,10-dihydro-10-oxo)anthracene]}"	C34H30O8	666	741	84.30%	97948-90-8	 w9n11	792696	" 9-[2'-(ethylhydroxy)methyl-4',5',7'-trihydroxy-9',10'-dihydro-10'-oxo)anthryl]-(2-propyl-4,5,7-trihydroxy-9,1-dihydro-10-oxo)anthracene"	C34H30O9	601	663	12.80%	97888-15-8	 w9n11	796167	met_184	165494	159257	164017	60459	35881	21763	28430	17591	14535	20363	16108	17217	22736	25180	18801	38788	32810	54658	17.33641939	17.28099726	17.32348583	15.8836695	15.13093248	14.40958982	14.79512648	14.10254988	13.82724345	14.3136625	13.97548976	14.07154616	14.47269084	14.61999066	14.19852178	15.24332277	15.00184797	15.73814505	met184	14.42424242	0.025239968	0.705074759	0.972186047	0.572607267	0.645513868	0.542185988	0.807618221	15.14139727	17.31363416	14.24163994	14.12023281	14.43040109	15.32777193	0	1	1	1	0	3	15.08673599	1.003623135	0.062608982	0	0	1	1	C34H30O8	1.71794586	black	-0.310216904	-0.64693091	-0.572018637	-0.563402114	-0.599082883	-0.996562187	-0.687854679	-0.581888347	-0.586839275	-0.439850333	-0.542008458	-0.91438692	-0.566061358	-0.902007961	-0.642888554	-0.937350513	-0.944790729	-0.481423756
27761	1	131	12667	42.510998	73.031593	-714	 Octadecanoic acid	C18H36O2	625	641	67.20%	57-11-4	 replib	9623	 Octadecanoic acid	C18H36O2	625	641	67.20%	57-11-4	 w9n11	422261	 Octadecanoic acid	C18H36O2	613	619	67.20%	57-11-4	 replib	2780	met_575	165494	159257	164017	60459	35881	21763	28430	17591	14535	20363	16108	17217	22736	25180	18801	38788	32810	54658	17.33641939	17.28099726	17.32348583	15.8836695	15.13093248	14.40958982	14.79512648	14.10254988	13.82724345	14.3136625	13.97548976	14.07154616	14.47269084	14.61999066	14.19852178	15.24332277	15.00184797	15.73814505	met575	14.42424242	0.025239968	0.705074759	0.972186047	0.572607267	0.645513868	0.542185988	0.807618221	15.14139727	17.31363416	14.24163994	14.12023281	14.43040109	15.32777193	0	1	1	1	0	3	15.08673599	1.003623135	0.062608982	0	0	1	1	C18H36O2	1.71794586	black	-1.418631617	0.895479733	0.381600181	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42120	1	108	11441	38.396999	135.080765	-284	 2-Nonylphenol	C15H24O	830	871	32.80%	136-83-4	 w9n11	238126	 NONYLPHENOL ISOMER	C15H24O	830	854	32.80%	25154-52-3	 w9n11	237837	 NONYLPHENOL ISOMER	C15H24O	813	863	32.80%	25154-52-3	 w9n11	237838	met_932	1.32E+06	855928	845475	603625	573508	631268	425626	395974	363130	658840	465435	324488	540892	442318	421488	777062	729524	722141	20.3321065	19.70712992	19.68940257	19.20329303	19.12945409	19.26789309	18.69922676	18.59504618	18.4701266	19.32956862	18.82822018	18.3078056	19.04498103	18.75472443	18.68513203	19.56767019	19.47659592	19.46192103	met932	16.9004329	0.009656218	1.835834436	1.683500865	1.790003897	1.896879429	1.875076774	1.961010922	19.2002134	19.90954633	18.58813318	18.8218648	18.82827916	19.50206238	0	1	1	1	0	3	19.12997717	1.003671527	0.048467697	0	0	1	1	C15H24O	3.518003191	black	1.757208933	1.668572408	1.717194684	1.786677322	1.781036118	1.748330904	-0.929047357	1.758902725	1.692704384	-0.952450498	1.746387676	1.723200108	1.784428925	1.800805014	1.803636263	1.825126185	1.809550619	1.791320167
7546	1	92	11468	38.487999	121.064804	-134	" 2-[2-Methyl-3-(p-methoxybenzyloxy)prop-2-enyl]-4,5-syn-dimethyl[1,3]dioxolane"	C17H24O4	778	938	90.50%		 w9n11	443393	 3-Phenyl-3-methoxy-2-[(tolylsulfonyl)amino]-1-propanol	C17H21NO4S	657	793	4.61%		 w9n11	553826	" 2-Phenyl-3,4-tridecadien-2-ol"	C19H28O	653	873	3.90%		 w9n11	388663	met_104	52476	35413	33200	24914	14865	16473	11752	12075	10499	16016	12616	12885	20798	11284	10816	21321	19357	19405	15.67937013	15.11199145	15.01889562	14.60466905	13.85963184	14.0078157	13.52061868	13.55973557	13.3579643	13.96722626	13.62296694	13.65340492	14.34415718	13.46199095	13.40087944	14.37998748	14.24056776	14.24414081	met104	10.64935065	0.0998373	0.430451012	0.412995869	0.357726063	0.447172062	0.436448924	0.520676045	14.1573722	15.27008573	13.47943952	13.74786604	13.73567586	14.28823202	0	1	1	1	0	3	14.10425983	1.003765697	0.149346111	0	0	0	0	C17H24O4	3.145520867	black	0.439970355	0.388757599	0.410259654	0.54012426	0.349397208	0.401831567	0.368922591	0.382102847	0.322152752	0.471260532	0.400653665	0.437432574	0.607259696	0.383862296	0.350394195	0.566135338	0.51098754	0.484905258
42035	1	74	11485	38.544998	135.080688	146	" 6-Acetoxyfuro[3,2-b]pyridine"	C9H7NO3	914	966	43.90%		 w9n11	123284	" Phenol, 4-(1,1,3,3-tetramethylbutyl)- (CAS)"	C14H22O	857	959	8.23%	140-66-9	 w9n11	199055	" 6-Acetoxyfuro[3,2-c]pyridine"	C9H7NO3	855	951	7.59%		 w9n11	123282	met_928	671816	429963	417455	296047	288812	310077	211958	199870	172005	346477	247827	151223	277171	215868	207761	370646	349833	344105	19.35770663	18.71385299	18.67126116	18.17546671	18.13977116	18.24226699	17.69341889	17.60870242	17.39209098	18.40240006	17.91897385	17.20631805	18.08041679	17.71978987	17.66456534	18.49968242	18.41630686	18.39248933	met928	16.48484848	0.011375146	1.553156185	1.410969898	1.503181946	1.610341263	1.596953307	1.666548947	18.18583495	18.91427359	17.56473743	17.84256399	17.82159067	18.43615954	0	1	1	1	0	3	18.11586504	1.003862356	0.048467697	0	0	1	1	C9H7NO3	3.50449332	black	0.547146812	0.465911925	0.472081619	0.293657617	0.209717357	0.223080619	0.303947797	0.310929622	0.288947883	0.705121066	0.371138661	0.38957819	0.366150696	0.394830876	0.374052682	0.373893047	0.35180102	0.343484701
31288	1	25	7984	26.798	57.070023	-107	" Hexadecane, 2,6,10,14-tetramethyl- (CAS)"	C20H42	923	983	35.50%	638-36-8	 w9n11	416906	" 2,6,10 - trimethyl - tridecane (WITHOUT stereochemistry)"	C16H34	913	973	25.10%		 w9n11	257156	 Hexacosane (CAS)	C26H54	884	978	7.11%	630-01-3	 w9n11	620060	met_742	95966	107594	46623	110319	92779	89245	101183	113595	145814	84663	116194	110469	146423	129180	126964	34459	49005	89412	16.55023574	16.7152381	15.50875422	16.75132176	16.50151068	16.44548372	16.62660739	16.79353981	17.15376972	16.36944399	16.82617605	16.75328205	17.15978266	16.9790232	16.95405996	15.07259321	15.58064134	16.44818085	met742	16.83116883	0.009924167	1.101827893	0.681578018	1.304028672	1.385465907	1.25922822	0.910168513	16.56610539	16.25807602	16.85797231	16.64963403	17.03095527	15.7004718	1	0	0	0	1	2	16.49942189	1.004041566	0.048467697	0	0	1	1	C20H42	2.129637398	black	0.136146472	0.203226187	-1.266897303	0.496011063	0.540844457	0.556195303	0.675605617	0.718512057	0.90820748	0.4518602	0.567128012	0.743559732	0.748784016	0.770933316	0.733921576	0.158004643	-0.944790729	0.234267214
42032	1	100	11364	38.139	135.080795	-122	 4-Azido-phenol	C6H5N3O	902	950	23.50%		 w9n11	42182	" Phenol, 4-(2,2,3,3-tetramethylbutyl)- (CAS)"	C14H22O	874	955	6.78%	54932-78-4	 w9n11	199057	" 2-(2,4,4-Trimethylpent-2-yl)phenol"	C14H22O	866	965	5.06%		 w9n11	199014	met_927	1.95E+06	1.13E+06	1.12E+06	864631	808866	869358	592246	551291	509443	951053	673798	442406	773583	632529	595214	1.08E+06	998398	958884	20.89504269	20.10789134	20.0950673	19.72172504	19.62554119	19.72959087	19.17583702	19.07245452	18.95856121	19.85916622	19.36195662	18.75501143	19.56119657	19.2707721	19.18304893	20.04259988	19.92925552	19.87099677	met927	16.62337662	0.010771757	1.97298404	1.808654774	1.924780156	2.042032883	2.017781376	2.084125742	19.6922857	20.36600045	19.06895092	19.32537809	19.3383392	19.94761739	0	1	1	1	0	3	19.60925721	1.004234148	0.048467697	0	0	1	1	C6H5N3O	3.541802223	black	-0.183783656	-0.036041905	-0.352114742	0.186019484	0.201531692	0.247208635	0.373203116	0.437887855	0.579545332	0.241618242	0.399156577	0.43164504	0.483113649	0.483782561	0.465397295	-0.064361772	-0.001932256	0.085994095
45879	1	46	1809	6.08	211.007462	178	" 3,6,6-Trimethyl-2-thioxo-2,3,6,7-tetrahydro-1,3-benzoxazol-4(5)-one"	C10H13NO2S	919	919	57.90%		 w9n11	211839	" 7-Hydroxy-2-methyl-2-(N-Methylanilino)deca-2,4-dienenitrile"	C18H24N2O	845	899	7.70%		 w9n11	422175	 1-Phenyl-3-cyano-2(1H)-pyridinethione	C12H8N2S	838	838	5.90%	91540-44-2	 w9n11	214843	met_998	112505	68548	98716	51510	59159	63083	40292	41047	33567	31231	56651	74543	42073	39052	38767	58849	75139	82975	16.77962959	16.06482695	16.59099632	15.65256492	15.85231005	15.94496365	15.2982058	15.32498916	15.03475598	14.93069114	15.7898138	16.18578526	15.36060707	15.25310882	15.24254148	15.84473028	16.1972743	16.3403891	met998	11.15151515	0.083805041	0.892889303	0.744697203	0.845589412	0.888758823	0.972112553	1.028484651	15.81661287	16.47848429	15.21931698	15.63543007	15.28541912	16.12746456	0	1	1	1	0	3	15.749223	1.004278933	0.137896733	0	0	0	0	C10H13NO2S	34.70517467	black	0.068170817	0.063422798	0.206005786	0.185785807	0.179463524	0.440953635	0.428964889	0.417470565	0.464078757	0.912592337	0.456812766	0.505546405	0.467815026	0.328245041	0.253593942	0.566248064	0.500673109	0.351006799
32216	0.967423	96	1543	5.188	63.944149	-377	" 1-carbamoyl-3,5-dimethyl-pyrazole"	C6H9N3O	774	784	63.20%	934-48-5	 w9n11	48591	 2-Ethyl-2-(1-hydroxyethyl)cyclohexanol isomer	C10H20O2	752	764	25.00%		 w9n11	114125	 5-Decyne (CAS)	C10H18	712	721	5.79%	1942-46-7	 w9n11	48020	met_771	4.20E+06	3.53E+06	3.50E+06	5.17E+06	5.14E+06	5.15E+06	5.19E+06	5.15E+06	5.17E+06	5.14E+06	5.17E+06	5.11E+06	5.12E+06	5.11E+06	5.10E+06	5.09E+06	5.11E+06	5.12E+06	22.0019579	21.75123675	21.73892349	22.30173285	22.29333693	22.296141	22.30730311	22.296141	22.30173285	22.29333693	22.30173285	22.28489186	22.28771238	22.28489186	22.28206582	22.27923423	22.28489186	22.28771238	met771	18.42424242	0.005255004	2.698950221	2.209176425	2.830763441	2.880807379	2.860513689	2.729469316	22.29707026	21.83070605	22.30172565	22.29332055	22.28489002	22.28394616	1	0	1	1	1	4	22.19891768	1.004421503	0.048467697	0	0	1	1	C6H9N3O	12.32539495	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.110245248	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47297	1	22	5670	19.035	55.05452	-442	" 3-(E)-6,6-Bis(ethylsulfanyl)-3-methyl-5-trifluoromethylhexa-3,5-dienoic acid"	C12H17F3O2S2	707	810	73.00%		 w9n11	501052	" Methyl-16-hydroxy-15,15-dimethylhexadecanoate"	C19H38O3	637	720	10.60%		 w9n11	503294	" 1-Pentadecanol, TMS derivative"	C18H40OSi	564	591	1.44%	61736-79-6	 mainlib	221169	met_1042	44391	43854	18694	42687	38979	55103	53474	76975	87323	36507	50344	52893	70562	60290	57744	17822	21441	26560	15.43797959	15.42042082	14.19028768	15.38150915	15.25040946	15.74984325	15.70654998	16.23210234	16.41407407	15.1558855	15.61953223	15.69078918	16.10660383	15.87963111	15.81738343	14.12137163	14.38808457	14.69696753	met1042	18.92640693	0.004289743	0.79348634	0.341697155	1.096112608	1.07339743	0.93011712	0.551830554	15.46058729	15.01622936	16.11757546	15.48873564	15.93453946	14.40214124	1	0	0	0	1	2	15.39184423	1.0044662	0.048467697	0	0	1	1	C12H17F3O2S2	2.892278434	black	0.373143334	0.471273808	0.180674322	0.756609794	0.738871036	0.884978189	0.991837253	1.127699383	1.168801189	0.809624403	0.955752005	1.024974951	1.105180954	1.075283265	1.039728072	0.494319547	0.551700448	0.609471666
39835	1	17	2004	6.735	55.054379	-331	" 2-Hexene, 2,3-dimethyl-"	C8H16	842	860	16.10%	7145-20-2	 replib	5148	" 2-Hexene, 2,3-dimethyl-"	C8H16	842	860	16.10%	7145-20-2	 w9n11	18481	 3-Ethyl-3-hexene	C8H16	839	856	14.30%	16789-51-8	 replib	5122	met_887	109381	81085	39977	77898	98938	80099	106075	99601	175408	68363	72253	114671	124178	114781	112254	38843	36324	47559	16.73900263	16.30714743	15.28688259	16.24929867	16.59423712	16.28949661	16.69472515	16.60387261	17.42035502	16.06092809	16.14076987	16.80714106	16.92205008	16.80852432	16.77640733	15.24536701	15.14863546	15.53743076	met887	16.31168831	0.012175273	1.04942906	0.64211287	1.317477668	1.329931965	1.171611071	0.802906737	16.37767746	16.11101089	16.90631759	16.33627967	16.83566058	15.31047774	1	0	1	0	1	3	16.29994929	1.004768614	0.048467697	0	0	1	1	C8H16	8.174369562	black	-0.175809071	-0.159768495	-0.150344645	-0.161079892	-0.197343906	-0.250196375	-0.145097673	-0.123907255	-0.14873775	0.3420622	-0.079291529	-0.071132839	-0.152702372	-0.186657752	-0.191044403	-0.02468902	-0.119923786	-0.127229125
26020	0.997546	127	12294	41.259003	193.122772	-526	" Benzene, 1-methoxy-4-(phenylethynyl)- (CAS)"	C15H12O	723	826	60.30%	7380-78-1	 w9n11	205475	 (+-)-trans-Propoxy-2-(hex-1-ynyl)cycloheptane	C16H28O	677	736	12.70%		 w9n11	285021	 Diethyl 6-oxo-n-heptylphosphonate	C11H23O4P	660	826	6.94%		 w9n11	322376	met_528	535865	352795	322372	192902	166386	172742	135786	124895	108095	172621	124058	95826	129840	120920	124114	168972	169337	172966	19.03151006	18.42847059	18.29836692	17.55750858	17.34417452	17.39825937	17.05097521	16.9303562	16.72194027	17.39724846	16.92065525	16.54812953	16.98637538	16.88369336	16.92130633	17.36642467	17.36953771	17.40012895	met528	9.696969697	0.138007079	1.343459001	1.320978463	1.317185496	1.356933498	1.345788431	1.374356168	17.43331416	18.58611586	16.90109056	16.95534441	16.93045836	17.37869711	0	1	1	1	1	4	17.35034126	1.004782206	0.186300963	0	0	0	0	C15H12O	4.680742576	black	-0.733999462	-1.255579027	-1.266897303	-1.031289174	-0.688100069	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.780495488	-0.721497214	-0.91438692	-0.841321509	-0.902007961	-0.914764625	-0.937350513	-0.425581466	-0.967098111
45086	1	34	3715	12.475	192.980621	-394	" 5,6-Dihydro-2,4-dimethylbenz[f]isoquinoline"	C15H15N	798	798	42.20%	27403-17-4	 w9n11	207356	 4-nitrophthalamide	C8H7N3O4	790	800	31.50%	13138-53-9	 w9n11	205952	" (S*,S*)-2-Hydroxy(4-methoxy-2-trimethylsilylphenyl)methyl-1-cycloheptanone"	C18H28O3Si	758	840	8.41%		 w9n11	517922	met_984	106191	62515	158622	82603	57662	139032	123861	124107	117751	7539	89122	82069	110023	67649	74786	77749	112547	107017	16.69630197	15.93191477	17.27523335	16.33390656	15.81533326	17.08505745	16.91836247	16.92122496	16.84537979	12.88015746	16.44349399	16.32454975	16.74744562	16.04578099	16.1904806	16.2465365	16.78016808	16.70748047	met984	12.67532468	0.048491528	1.05812913	0.788349369	1.315138616	1.185062748	0.851463341	1.152962106	16.41143242	16.63448337	16.89498907	15.21606707	16.3279024	16.57806168	0	0	1	1	0	2	16.33030072	1.00496817	0.093865744	0	0	1	1	C15H15N	15.46938846	black	0.641174917	0.786170174	0.962557301	0.812594802	0.702712569	0.805630409	0.841363945	0.784320586	0.885274223	1.708159422	1.505042083	1.276285279	1.68153112	1.441190906	1.763680095	1.177290362	1.099837652	1.538678479
2129	1	39	2259	7.59	81.033554	-1090	" 1,2,3,11a-Tetrahydro-11-[2'-chloroethylamino]-7-chloro-5H-thiazolo[4,3-c][1,4]benzodiazepin-5-thione"	C13H14ClN3OS	503	625	59.10%		 w9n11	450586	" 1H,1H,2H,2H-Perfluorooctan-1-ol"	C8H5F13O	465	497	14.20%	647-42-7	 mainlib	1535	" 1H,1H,2H,2H-Perfluorooctan-1-ol"	C8H5F13O	465	497	14.20%	647-42-7	 w9n11	614225	met_41	29214	30582	34267	30034	15182	9895	17108	6797	8798	14937	16632	11136	5702	6715	21065	22577	21806	25515	14.83437229	14.90039514	15.06453227	14.87430901	13.89007424	13.27248399	14.06238349	12.73068241	13.10295989	13.8666028	14.02167404	13.4429435	12.47725232	12.71317168	14.3625603	14.46256618	14.41243753	14.63905802	met41	11.04761905	0.086915811	0.39035922	0.320363898	0.308536519	0.291419573	0.443620487	0.58034333	14.01228908	14.9330999	13.29867526	13.77707345	13.1843281	14.50468724	0	1	1	1	0	3	13.93957279	1.005216536	0.137896733	0	0	0	0	C13H14ClN3OS	10.67635758	black	-1.418631617	0.193317659	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24005	1	53	11521	38.666	149.095978	-709	" Benzothiazole, 2-methyl- (CAS)"	C8H7NS	757	933	37.90%	120-75-2	 w9n11	64432	" N-Isopropylfuro[2,3-c]pyrrole"	C9H11NO	738	940	18.40%		 w9n11	64725	" 4,5-Dicyano-3-methylisothiazole"	C6H3N3S	721	878	10.10%		 w9n11	64199	met_460	540953	329171	325003	226909	223260	246649	158393	144491	133492	270456	180732	116366	216419	160029	149669	292362	273610	268694	19.04514373	18.32847771	18.31009351	17.79175431	17.76836527	17.91209991	17.27314905	17.14062011	17.02639376	18.04503438	17.46349244	16.82831007	17.72346764	17.28797384	17.19141591	18.15739628	18.06176143	18.03560458	met460	15.48051948	0.016831188	1.452319372	1.314402371	1.385958877	1.490571166	1.484495326	1.569523981	17.82407316	18.56123832	17.14672097	17.4456123	17.40095246	18.08492077	0	1	1	1	0	3	17.72788896	1.005425587	0.049713917	0	0	1	1	C8H7NS	3.855996948	black	0.951223098	0.968573594	0.978782881	0.942526934	0.888318202	0.635067862	0.665902176	0.67151967	0.644418363	0.908280027	0.653454173	0.728131657	0.751778094	0.718644142	0.687831633	1.00515803	0.997243984	0.87239731
37419	1	23	7507	25.198	97.101097	-898	" 2,4-dimethyl-3,6-dihydro-2H-pyran"	C7H12O	713	818	30.70%	71189-05-4	 w9n11	18192	" 3-Heptene, 2,2,4,6,6-pentamethyl-"	C12H24	706	719	23.50%	123-48-8	 mainlib	26136	" 3-Heptene, 2,2,4,6,6-pentamethyl-"	C12H24	706	719	23.50%	123-48-8	 w9n11	105717	met_850	91293	94039	62898	81595	90210	83385	84790	94165	104303	55952	83862	87684	75146	87809	99047	60756	61085	76987	16.47821662	16.52097158	15.94072652	16.31619313	16.46099975	16.34750026	16.37160651	16.52290331	16.67042113	15.77190208	16.35572962	16.42002599	16.19740869	16.4220812	16.59582566	15.89073927	15.89853054	16.23232723	met850	16.83116883	0.009924167	1.048568093	0.697503597	1.210002353	1.207680195	1.126895682	0.995351406	16.37489771	16.31330491	16.52164365	16.18255256	16.40510518	16.00719901	1	0	1	0	1	3	16.28596106	1.00546094	0.048467697	0	0	1	1	C7H12O	3.85352397	black	-1.418631617	-1.255579027	-1.266897303	0.6869709	1.253728922	1.373559762	-0.929047357	-0.899620229	-0.894633495	-0.50929242	-0.328601026	-0.473432211	-0.912222436	-0.902007961	-0.914764625	0.853775291	0.895187118	0.86915631
22259	1	59	11407	38.283001	135.080734	-117	 [(E)-1-butyl-2-hex-2-enylidene]cyanamide	C11H18N2	866	967	54.00%		 w9n11	126689	 1-methoxy-1-aryl-2-propanones	C10H12O2	850	876	31.10%		 w9n11	94485	 (E)-1-(4-Methoxybenzyloxy)-3-methylpent-2-en-4-yne	C14H16O2	784	876	4.90%		 w9n11	226441	met_427	710369	440543	432365	323576	303328	330379	223943	199856	178865	351745	249225	154854	290681	232711	212598	414093	380980	376311	19.4382091	18.74892332	18.72189022	18.30374508	18.21051915	18.33376246	17.77277205	17.60860136	17.44851159	18.42417039	17.92708927	17.24054912	18.14907725	17.82817988	17.6977685	18.65959529	18.53935574	18.52156594	met427	15.82683983	0.01471419	1.580134927	1.426202242	1.515920336	1.630297188	1.60306165	1.704506919	18.28267556	18.96967421	17.60996166	17.86393626	17.89167521	18.57350565	0	1	1	1	0	3	18.1817506	1.005550894	0.048467697	0	0	1	1	C11H18N2	3.528478188	black	0.0049135	-0.39526665	-1.266897303	-1.031289174	0.049783611	-0.056780571	-0.073022304	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.195933492	0.140034494
36288	1	9	1293	4.349	88.051956	-197	" 2-Oxo-1,3-dioxolane"	C3H4O3	880	934	38.30%		 w9n11	5763	" 1,4-Dioxane"	C4H8O2	876	876	32.40%	123-91-1	 replib	101	" 1,4-Dioxane"	C4H8O2	876	876	32.40%	123-91-1	 w9n11	6005	met_830	190260	137664	142262	104038	107683	150402	74602	87434	97379	251661	91977	97502	107027	83033	76539	116443	117943	102696	17.53761276	17.07079181	17.11819083	16.66675105	16.71643098	17.19846423	16.18692669	16.41590678	16.57132306	17.94112213	16.48898552	16.57314419	16.70761527	16.3413972	16.22390743	16.82926439	16.84773027	16.64802046	met830	13.64502165	0.033862846	1.183646478	0.953045797	1.173357943	1.21267138	1.359794166	1.207665155	16.86054875	17.24219846	16.39138551	17.00108395	16.42430663	16.77500504	0	1	0	1	1	3	16.76679592	1.005591577	0.073414651	0	0	1	1	C3H4O3	20.24648333	black	0.276839121	0.343318205	0.369639147	-0.725788942	1.074534749	0.027398673	0.295377783	0.210918091	0.286541435	0.202741024	0.375495241	0.112172523	-0.912222436	0.552785736	0.747987928	0.378241485	0.189759529	0.06144501
42561	1	53	11522	38.668999	107.049408	-948	" N-Isopropylfuro[2,3-c]pyrrole"	C9H11NO	642	965	56.90%		 w9n11	64725	" 3-(4'-hydroxyphenyl)-2,2,4-trimethylpentane"	C14H22O	604	907	13.60%	110327-24-7	 w9n11	199268	 2-(1-Methyl-2-pyrrolyl)imidazoline	C8H11N3	591	876	8.80%		 w9n11	64481	met_942	662594	406644	383885	291048	279848	305086	203333	178367	165577	333955	239348	149146	275257	208720	185921	366838	337364	331530	19.33776561	18.6334068	18.55031466	18.15089758	18.09428391	18.21885645	17.63348485	17.4444892	17.33714276	18.34929419	17.86875023	17.18636576	18.07041973	17.67120932	17.50433021	18.48478357	18.36394651	18.3387799	met942	15.65367965	0.015738588	1.544463551	1.390785265	1.47714276	1.589532365	1.585341812	1.655427989	18.15467931	18.84049569	17.4717056	17.80147006	17.74865309	18.39583666	0	1	1	1	0	3	18.05163222	1.005708464	0.048467697	0	0	1	1	C9H11NO	2.768352188	black	-0.368840872	-0.23708175	-0.308307682	-0.002241651	-0.089835175	-0.085939737	0.012290743	0.053685994	0.098192292	-0.084937881	0.043060951	0.070262052	0.132964038	0.132839395	0.107266889	-0.131840595	-0.096452456	-0.095536497
42986	0.941914	99	11522	38.668999	107.049408	138	 3-(o-Azidophenyl)propanol	C9H11N3O	935	966	49.70%		 w9n11	123332	 4-Azido-2-methylbenzoic Acid	C8H7N3O2	898	927	12.10%		 w9n11	123145	" 5.6.7.8-Tetrahydro-4H-thieno[3,2-b]indole"	C10H11NS	897	925	11.60%	88537-34-2	 w9n11	123706	met_945	662594	406644	383885	291048	279848	305086	203333	178367	165577	333955	239348	149146	275257	208720	185921	366838	337364	331530	19.33776561	18.6334068	18.55031466	18.15089758	18.09428391	18.21885645	17.63348485	17.4444892	17.33714276	18.34929419	17.86875023	17.18636576	18.07041973	17.67120932	17.50433021	18.48478357	18.36394651	18.3387799	met945	15.65367965	0.015738588	1.544463551	1.390785265	1.47714276	1.589532365	1.585341812	1.655427989	18.15467931	18.84049569	17.4717056	17.80147006	17.74865309	18.39583666	0	1	1	1	0	3	18.05163222	1.005708464	0.048467697	0	0	1	1	C9H11N3O	2.768352188	black	0.685042127	0.822618276	0.804214943	0.128792261	0.23078024	0.351199393	1.098561705	1.111736081	1.16102758	0.72638263	0.894886528	0.859924644	1.265109324	1.132749135	1.129469431	0.778147059	0.747717082	0.943214613
10779	0.907865	58	11637	39.055	121.065025	-1774	 4-Methoxy-10-phenanthrol	C15H12O2	439	737	19.20%		 w9n11	250924	 5-Methoxy-2-(2-pyridyl)indole	C14H12N2O	431	722	14.30%		 w9n11	250337	 2-[(p-Methoxyphenyl)ethynyl]-phenol	C15H12O2	422	705	10.40%		 w9n11	250936	met_174	24405	46481	46180	28677	500	500	500	500	500	500	500	11679	16646	500	500	500	500	500	14.57488913	15.50435349	15.49498055	14.80760649	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.51162913	14.02288792	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met174	8	0.238103306	-0.473653978	0.390034264	-0.907767027	-0.433425646	-0.48335684	-0.949746451	10.91305835	15.19140772	8.965784285	10.4810659	10.6514855	8.965784285	0	1	1	1	1	4	10.85110554	1.005709355	0.268020751	0	0	0	0	C15H12O2	3.099859813	black	-0.595563941	-1.255579027	-0.748914803	-1.031289174	-1.021077498	-0.996562187	-0.724167438	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
36631	1	80	11402	38.265999	107.049454	109	 1-(4-Methoxyphenyl)-3-methylazetidin-2-one	C11H13NO2	861	937	87.70%	127756-65-4	 w9n11	157445	" Phenol, nonyl- (CAS)"	C15H24O	777	823	8.23%	25154-52-3	 w9n11	237833	 NONYLPHENOL ISOMER	C15H24O	758	776	8.23%	25154-52-3	 w9n11	237837	met_844	978179	587688	560776	444396	405166	442430	292807	269797	251665	452170	328985	217155	385557	313041	286963	560779	509883	501496	19.89973897	19.16469091	19.09706508	18.76148631	18.62815359	18.75508969	18.15959052	18.04151478	17.94114506	18.78650575	18.32766228	17.72836565	18.55658464	18.2559921	18.13050521	19.0970728	18.95980671	18.93587867	met844	16.76190476	0.010199284	1.700591347	1.540520567	1.638417094	1.750604068	1.721458077	1.821672144	18.71490986	19.38716499	18.04741679	18.28084456	18.31436065	18.99758606	0	1	1	1	0	3	18.60547461	1.005881884	0.048467697	0	0	1	1	C11H13NO2	2.797508409	black	0.363462847	0.733100519	0.407662606	1.684833688	1.705114443	1.82447567	2.416383255	2.349042687	2.352990904	2.069025019	2.465361987	2.788872875	2.138704487	2.322851139	2.431720902	2.471642217	2.502813969	2.450908092
27919	0.84144	152	12534	42.063999	73.031281	-1210	" 3-Methylcanthin-5,6-dione"	C15H10N2O2	586	686	39.10%		 w9n11	323967	" 4-(4-Tolyl)-7-methyl-1,2,3,4-tetrahydronaphth-1-one"	C18H18O	579	720	29.90%		 w9n11	325559	" 6,7-(14-Methoxybenzo)-2,3-benzobicyclo[3.2.1]octa-2,6-dien-4-one"	C17H14O2	557	637	11.80%	106161-49-3	 w9n11	325155	met_582	103978	84516	72472	35833	34521	30475	22221	21606	18432	28245	20311	20301	24572	19636	20803	34392	33718	38651	16.66591879	16.36693687	16.14513609	15.12900121	15.07518664	14.8953386	14.43963612	14.39914438	14.169925	14.78570788	14.30997365	14.30926317	14.58472767	14.26121345	14.34450397	15.06978539	15.04123134	15.23821812	met582	17.45454545	0.007750177	0.674675829	0.719967048	0.598068202	0.635743405	0.640826298	0.74933696	15.03317548	16.39266391	14.33623517	14.4683149	14.39681503	15.11641162	0	1	1	1	0	3	14.94208813	1.006096026	0.048467697	0	0	1	1	C15H10N2O2	1.736194436	black	0.248292583	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.029115393	-0.066714279	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23937	1	108	12450	41.781998	73.031693	-105	" 9-(N-Benzyl)amino-3,4-dimethyl-7-thia-8-azabicyclo[4.3.0]non-3,8-diene 7,7,dioxide"	C16H20N2O2S	780	905	95.20%		 w9n11	475761	" 4-Ethyl-2,2'-bis(trifluoromethyl)biphenyl"	C16H12F6	606	728	1.94%		 w9n11	512145	" 3,5-Diphenyl-4-cyclohexyl-4H-[1,2,4]-triazole"	C20H21N3	603	819	1.71%		 w9n11	474175	met_459	188748	159062	137663	67784	56426	29507	24201	24783	23514	46420	23694	25914	29649	25401	24556	63786	65647	51517	17.52610183	17.27922969	17.07078133	16.04865715	15.78407246	14.84876963	14.56277904	14.59706322	14.52123236	15.5024589	14.53223415	14.6614441	14.85569583	14.63259767	14.58378795	15.96095219	16.00244146	15.65276096	met459	15.46320346	0.016944361	0.821970999	0.966193191	0.660613403	0.719417956	0.763288619	0.958266441	15.56049975	17.29203762	14.56035821	14.89871239	14.69069382	15.87205154	0	1	1	1	0	3	15.46277071	1.00632028	0.049841391	0	0	1	1	C16H20N2O2S	1.747922467	black	0.385257047	0.34315878	0.378431497	0.444555239	0.426642686	0.465391282	0.471869178	0.416737163	-0.422324812	0.465216106	0.427491252	0.341759777	0.474438136	0.420371838	0.440763959	-0.937350513	0.369532252	0.02589589
46933	0.908795	83	12240	41.077999	107.049675	-566	 1-Cyclohexyl-2-ethyl-1-penten-3-one	C13H22O	689	830	60.40%		 w9n11	167149	" 1,6-Methanofluorene"	C14H12	638	759	12.20%	19540-84-2	 w9n11	132721	" 1-(2,4-Dihydroxy-3-propylphenyl)ethanone"	C11H14O3	623	744	7.37%		 w9n11	165498	met_1024	388120	282749	251861	143950	135471	114046	84047	91681	82746	110919	73187	68572	97484	75676	102316	129851	135030	137658	18.56614325	18.1091624	17.94226822	17.13520826	17.04762452	16.79925632	16.3589087	16.48433516	16.33640195	16.75914699	16.15929979	16.06533198	16.57287783	16.20754821	16.64267224	16.9864976	17.04292044	17.07072893	met1024	13.16017316	0.040561736	1.221171612	1.216670044	1.174364374	1.227042076	1.168272215	1.2789365	16.9940297	18.20585795	16.39321527	16.32792625	16.4743661	17.03338232	0	1	1	1	0	3	16.88694958	1.006340999	0.083117054	0	0	1	1	C13H22O	2.606009971	black	1.239150158	1.190611139	1.220248834	1.245321029	1.242163744	1.176030063	1.177736882	1.198072925	1.147283316	1.266008998	1.105821768	1.132985879	1.236911316	1.169064286	1.275150625	1.289944721	1.284403959	1.262460819
26859	1	48	3053	10.254	133.013565	-228	" Oxime-, methoxy-phenyl-_"	C8H9NO2	795	816	37.20%		 mainlib	117767	" Oxime-, methoxy-phenyl-_"	C8H9NO2	795	816	37.20%		 w9n11	68229	" 4-Ethylbenzoic acid, cyclopentyl ester"	C14H18O2	720	750	4.84%		 mainlib	117763	met_550	364255	249174	646490	418407	298165	491807	659142	615016	679150	53872	619395	494054	583539	519786	472272	68779	268235	325240	18.47458925	17.92679401	19.30226853	18.67454746	18.18575139	18.90773274	19.33022978	19.23026442	19.37337072	15.71724801	19.24050021	18.91430921	19.15446955	18.98755825	18.84925848	16.06968052	18.03313797	18.31114517	met550	13.78354978	0.032149737	1.665330361	1.317564661	1.992427669	1.944992552	1.628825175	1.398908589	18.58934387	18.56788393	19.31128831	17.95735248	18.99709543	17.47132122	1	0	1	0	1	3	18.46098827	1.006952802	0.071708468	0	0	1	1	C8H9NO2	12.97187098	black	0.876155675	0.838327751	0.841392466	-1.031289174	-1.021077498	0.100433104	0.415631489	0.380332225	0.328085192	0.474656798	0.286743145	0.145582474	0.208935084	0.190495904	0.240088243	0.395695988	0.267361429	0.332287959
40165	1	66	3053	10.254	133.013565	-256	 3-Cyanobenzaldehyde dimethyl acetl	C10H11NO2	844	849	28.70%		 w9n11	123593	" Methyl 3-(p-methoxyphenyl)-3-hydroxy-2,3-dimethylpropanoate"	C13H18O4	828	860	16.50%		 w9n11	289113	 1-(4-Methoxyphenyl)-1-methoxypropane	C11H16O2	827	832	15.90%	88932-42-7	 w9n11	131207	met_900	364255	249174	646490	418407	298165	491807	659142	615016	679150	53872	619395	494054	583539	519786	472272	68779	268235	325240	18.47458925	17.92679401	19.30226853	18.67454746	18.18575139	18.90773274	19.33022978	19.23026442	19.37337072	15.71724801	19.24050021	18.91430921	19.15446955	18.98755825	18.84925848	16.06968052	18.03313797	18.31114517	met900	13.78354978	0.032149737	1.665330361	1.317564661	1.992427669	1.944992552	1.628825175	1.398908589	18.58934387	18.56788393	19.31128831	17.95735248	18.99709543	17.47132122	1	0	1	0	1	3	18.46098827	1.006952802	0.071708468	0	0	1	1	C10H11NO2	12.97187098	black	0.443870947	0.262094332	0.208745952	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.218673324	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.417124069
37429	1	28	8128	27.282001	97.101051	-658	" Sulfurous acid, cyclohexylmethyl isobutyl ester"	C11H22O3S	683	778	23.80%		 mainlib	69842	" Sulfurous acid, cyclohexylmethyl isobutyl ester"	C11H22O3S	683	778	23.80%		 w9n11	276425	" Sulfurous acid, cyclohexylmethyl hexyl ester"	C13H26O3S	642	738	5.43%		 mainlib	69844	met_851	76682	74963	45744	68261	68520	67635	66260	75133	88140	46555	69256	69520	68094	70489	78397	41920	41027	59636	16.22660035	16.19389107	15.4812949	16.05877393	16.06423753	16.04548239	16.01585058	16.19715909	16.42750928	15.5066485	16.07965144	16.08514046	16.05524006	16.10511052	16.25851083	15.3553511	15.32428604	15.86389587	met851	16.27705628	0.012341675	0.959698283	0.602683481	1.123483516	1.13200079	1.043949436	0.85918186	16.05616462	15.96726211	16.21350632	15.89048014	16.13962047	15.514511	1	0	1	0	1	3	15.94507601	1.006966954	0.048467697	0	0	1	1	C11H22O3S	3.559161625	black	0.09695768	0.210299505	0.298270472	0.097918893	0.061757319	0.089396928	0.130103698	0.175709176	0.093295631	0.097491049	0.085755842	0.175902795	0.473704506	0.232404373	0.324401546	0.142674651	0.176878809	0.265396836
46288	1	92	12281	41.214996	179.107071	-1502	" 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole"	C19H25N3	514	865	36.70%		 w9n11	452031	 Methyl 4-methylthio-2-phenyl-6-(1-pyrrolidinyl)benzoate	C19H21NO2S	510	729	31.00%		 w9n11	534966	" 4-Hydroxybenzyl alcohol, 2TBDMS derivative"	C19H36O2Si2	482	563	8.95%		 mainlib	196813	met_1007	524442	376670	336682	196615	187302	170512	133872	126612	108762	176288	124766	98693	130973	119288	126367	171850	174474	173240	19.0004237	18.52294161	18.36102707	17.58501387	17.51500678	17.37951375	17.03049472	16.95005462	16.73081506	17.42757475	16.92886531	16.59066014	16.99890991	16.86408939	16.94726024	17.39079033	17.41265254	17.40241255	met1007	10.83982684	0.093454727	1.360227633	1.332321775	1.317891596	1.358712935	1.353515202	1.380787349	17.49317813	18.62813079	16.90378813	16.98236673	16.93675318	17.40195181	0	1	1	1	1	4	17.37059813	1.007056752	0.142884237	0	0	0	0	C19H25N3	4.345677263	black	1.35937719	1.301312307	1.336275829	1.370670384	1.373049627	1.336962888	1.369115621	1.328009736	1.256549431	1.456283718	1.319781486	1.284480402	1.357272649	1.356828515	1.362037641	1.402213946	1.386445673	1.353702427
47736	1	63	10037	33.687	221.084518	-464	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	686	771	67.80%	541-01-5	 mainlib	43444	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	685	771	67.80%	541-01-5	 w9n11	782554	" Heptasiloxane, hexadecamethyl- (CAS)"	C16H48O6Si7	684	770	67.80%	541-01-5	 w9n11	782555	met_1068	24817	20628	20055	14699	12787	12735	11527	10524	10671	23631	9997	10194	9558	9002	8503	10565	10857	10576	14.59904111	14.33231633	14.29167435	13.84343039	13.64239021	13.63651134	13.49272947	13.36139553	13.38140776	14.52839306	13.28727951	13.31543264	13.22249305	13.13602985	13.05375622	13.36700515	13.40633789	13.36850646	met1068	17.67965368	0.007084666	0.30513285	0.17660723	0.338796018	0.277461552	0.426097943	0.269872499	13.70744398	14.40767726	13.41184425	13.7103684	13.13742637	13.3806165	0	1	0	1	1	3	13.60958656	1.00719033	0.048467697	0	0	1	1	C16H48O6Si7	6.562903138	black	0.140889997	0.18016581	0.208765884	0.327986452	0.288560788	0.298851309	0.360975132	0.326765517	0.328647404	0.631002336	0.307323614	0.339967879	0.290370437	0.290640672	0.251373547	0.284837323	0.280749898	0.244030277
41605	1	11	6712	22.531	131.08522	160	 (Z)-3-(4-Methylphenyl)-2-propenal	C10H10O	934	976	21.30%	71277-10-6	 w9n11	60707	 2H-2-Methyl-1-benzopyran	C10H10O	928	970	16.70%		 w9n11	60926	" 1,2-Dimethyl-1-phenylcyclopropane isomer"	C11H14	921	964	12.80%		 w9n11	61177	met_924	10420	10998	4511	11026	10034	10893	12120	13422	20079	8533	12078	12489	15454	14054	13940	4089	4976	6857	13.34706766	13.42495357	12.13923157	13.42862189	13.29260922	13.41111372	13.56510208	13.71231204	14.2933998	13.05883733	13.56009396	13.60837034	13.91569268	13.77869318	13.76694294	11.99753235	12.28077077	12.74336181	met924	15.87878788	0.014419562	0.21311193	-0.2186383	0.462523899	0.471821634	0.34009907	-0.017762466	13.37744827	12.9704176	13.85693797	13.40910054	13.82044294	12.34055497	1	0	0	0	1	2	13.27949081	1.007376598	0.048467697	0	0	1	1	C10H10O	5.817993875	black	0.560898047	0.760138868	0.734099066	0.961864629	1.043144069	0.957175377	1.156733458	1.123388462	1.037565812	1.048686353	1.106615666	1.233389592	1.119767619	1.222500804	1.195499566	1.17443559	1.099926706	1.128825073
40441	1	31	4273	14.348	105.069817	-217	 unidentified C3-benzene	C9H12	879	879	20.50%		 w9n11	25991	 unidentified C3-benzene	C9H12	866	872	13.30%		 w9n11	25989	" Benzene, 1,3,5-trimethyl- (CAS)"	C9H12	861	902	10.70%	108-67-8	 w9n11	25885	met_902	149156	110340	117643	103458	133802	155309	134781	129472	136993	62217	106426	133183	74414	146736	147325	135981	134774	103127	17.18646249	16.75159636	16.84405595	16.65868568	17.02974016	17.24478191	17.04025761	16.9822806	17.06374265	15.92502121	16.69949112	17.02305042	16.18328645	17.16286334	17.16864274	17.05304556	17.04018268	16.65406257	met902	14.85714286	0.021397402	1.216425704	0.86685741	1.352560164	1.331436459	1.231249813	1.246638205	16.97773592	16.9273716	17.02876029	16.54918758	16.83826418	16.9157636	1	0	1	1	1	4	16.85186945	1.007468991	0.05535748	0	0	1	1	C9H12	7.322959088	black	1.213804172	1.141820884	1.597068928	1.674295622	1.560885173	1.760810287	2.024460411	1.964193564	1.988629031	0.969421917	1.962477573	1.954576034	1.966255037	1.964119426	1.904603194	1.035351117	1.557692363	1.603682287
46057	1	14	9878	33.153	246.029587	-744	 DENDOCARBIN E	C15H20O4	739	792	38.60%		 w9n11	364070	" 2-chloro-4,6-di(3'-furanyl)pyrimidine"	C12H7ClN2O2	725	804	24.20%	131022-81-6	 w9n11	310976	" 6H-benzo[d]naphtho[1,2-b]pyran-6-one (CAS)"	C17H10O2	704	780	10.30%	55377-35-0	 w9n11	313413	met_1003	1091	998	1210	1205	953	1040	1033	848	881	2477	500	902	838	937	871	1494	867	1103	10.09143539	9.962896005	10.24079133	10.23481743	9.896332404	10.02236781	10.01262454	9.727920455	9.782998209	11.27437815	8.965784285	9.816983623	9.710806434	9.871905238	9.766528909	10.54496443	9.759888183	10.10721708	met1003	11.77489177	0.067183277	-0.713883362	-1.003148582	-0.661984506	-0.676983646	-0.619456842	-0.625852131	10.05117255	10.09837424	9.841181067	10.01904869	9.783080193	10.13735656	0	1	1	1	0	3	9.975808151	1.007554716	0.120088408	0	0	0	0	C15H20O4	7.421035412	black	-1.107004209	-0.988814943	-0.913626593	-0.677641987	-0.760486492	-0.703521608	-0.630734164	-0.686982468	-0.668236885	-0.29528591	-0.89416719	-0.668917427	-0.701740964	-0.642866407	-0.686343567	-0.498823379	-0.725627382	-0.653105631
21918	1	27	12203	40.953999	179.107117	-849	" 3-(Carbamoyl)-4,5-trimethylene-4,5-dihydroimidazo[1,5-a]benzo[f][1,4]diazepin-6-one"	C15H14N4O2	432	536	33.30%		 w9n11	414694	" 3-[O,O-Diethylphosphoryl]-5-ethoxy-2-methyl-2,5-dihydrofuran"	C11H21O5P	431	564	32.00%		 w9n11	362564	" 6-Ethoxy-7-methoxy-2,2,5-trimethyl-4-chromanone"	C15H20O4	368	666	5.35%		 w9n11	363927	met_413	983061	729424	626754	409797	373421	344445	274199	259119	227332	356819	268757	173468	264480	247926	260051	339357	359762	376348	19.90692141	19.47639814	19.25753977	18.6445499	18.51044354	18.39391411	18.06486378	17.98325528	17.79444125	18.44483291	18.03594281	17.40431002	18.0127991	17.91955005	17.98843506	18.37244425	18.45668328	18.52170778	met413	12.96969697	0.043519693	1.645350739	1.583802183	1.610453621	1.653812465	1.630852139	1.670334447	18.51630251	19.54695311	17.94752011	17.96169525	17.97359474	18.45027844	0	1	1	1	1	4	18.37600833	1.007634639	0.086879093	0	0	1	1	C15H14N4O2	4.373373086	black	0.576588258	0.510307654	0.549851656	0.523738312	0.492894631	0.638228486	0.648039382	0.592034892	-0.894633495	0.578814348	0.485887981	0.459473001	0.63863084	0.605930241	0.556591499	0.650658846	0.612847274	0.551770798
45225	1	47	1196	4.024	214.982681	196	" 1-Hydroxy-3-(ethoxycarbonyl)-2,2,5,5-tetramethylpyrrolidine Hydrochloride"	C11H22ClNO3	932	991	40.50%		 w9n11	326015	 Methyl 2-exo-Amino-6-endo-(methylthio)bicyclo[2.2.1]-heptane-2-endo-carboxylate	C10H17NO2S	924	925	30.20%	127572-42-3	 w9n11	222477	" 3,4,4-Trimethyl-4H-thieno[3,2-c][1]benzopyran"	C14H14OS	846	846	3.56%		 w9n11	266809	met_988	457277	486821	699073	678433	488797	591857	557302	489649	488273	136463	520446	599431	465334	332014	365001	1.25E+06	1.13E+06	903077	18.80270883	18.89303188	19.41508359	19.37184682	18.89887591	19.17488912	19.08809981	18.90138841	18.89732848	17.05815031	18.98938896	19.19323417	18.82790708	18.34088455	18.47754089	20.25349666	20.10789134	19.78448948	met988	15.41125541	0.017288269	1.821369787	1.444431166	1.894882323	1.817246499	1.759599297	2.112148729	19.14853728	19.03694143	18.96227223	18.41359115	18.54877751	20.04862583	1	1	1	1	0	4	19.00204163	1.007709469	0.049974622	0	0	1	1	C11H22ClNO3	53.42511953	black	0.626771846	0.834441885	0.81823403	1.327347642	1.482769886	1.539941248	0.910581504	0.541097745	0.45897529	0.896815004	0.487248147	0.284564312	0.787880303	0.756621339	0.501146387	0.257372991	0.416869471	0.495997244
40463	1	12	6267	21.038	119.085388	101	" Benzene, 1,2,4,5-tetramethyl- (CAS)"	C10H14	953	969	25.20%	95-93-2	 w9n11	41838	 4-Ethyl-2-methylpyrrole-3-carbonitrile	C8H10N2	946	962	19.30%		 w9n11	41249	" Ethanone, 1-(4-methylphenyl)- (CAS)"	C9H10O	940	955	15.20%	122-00-9	 w9n11	41356	met_905	20655	22544	9517	21022	21143	22636	24326	26863	48324	17051	22633	25679	31003	25389	28078	8751	9839	12380	14.33420344	14.4604559	13.21629116	14.35961231	14.36789248	14.46633142	14.57021149	14.71333281	15.56045226	14.05756873	14.46614021	14.6483014	14.9201202	14.63191595	14.77715256	13.09523217	13.26429598	13.59572369	met905	16.38095238	0.011848925	0.497521181	0.064275117	0.768099218	0.74380641	0.618799094	0.252483503	14.3979454	14.00365016	14.94799885	14.39067011	14.77639624	13.31841728	1	0	1	0	1	3	14.28742653	1.007735394	0.048467697	0	0	1	1	C10H14	5.660489971	black	-1.418631617	-1.255579027	0.312297617	0.595695173	0.682348412	0.704701799	0.812622626	0.808769842	0.908944745	0.601687912	0.738567213	0.859702364	0.761893083	0.896779765	0.879320796	0.677437036	0.664179259	0.550004254
13416	1	46	10226	34.320999	67.052422	-1774	" 3-Cyclopentylpropionic acid, decyl ester"	C18H34O2	467	492	11.70%		 mainlib	130684	" 3-Cyclopentylpropionic acid, decyl ester"	C18H34O2	467	492	11.70%		 w9n11	416483	" Hydrazinecarboxamide, 2-(2-methylcyclohexylidene)-"	C8H15N3O	449	482	6.05%	4549-20-6	 mainlib	157602	met_217	7701	5183	500	3198	500	500	500	500	500	500	500	500	500	2373	500	500	500	3197	12.91083008	12.33957168	8.965784285	11.64295422	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.21249639	8.965784285	8.965784285	8.965784285	11.64250303	met217	2.666666667	0.849368556	-0.767623282	-0.648780536	-0.907767027	-0.695485924	-0.920334869	-0.704303599	9.858174264	11.40539535	8.965784285	8.965784285	9.714688318	9.858023866	0	1	1	1	1	4	9.78193522	1.007793861	0.857277016	0	0	0	0	C18H34O2	1.953685031	black	0.674372717	-0.106786961	0.041573053	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.860810411	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32381	1	32	4924	16.532	91.054314	125	 Benzeneethanol (CAS)	C8H10O	914	980	28.10%	60-12-8	 w9n11	27367	" Tricyclo[4.1.0.0(2,7)]hept-3-ene (CAS)"	C7H8	911	985	24.80%	35618-58-7	 w9n11	7248	" heptane-1,2,4,6-tetraene"	C7H8	909	983	22.90%	69961-24-6	 w9n11	7257	met_784	190838	179352	170879	209012	189917	195178	246563	184609	192739	83433	169770	174104	159398	171935	234848	189758	211430	206797	17.54198895	17.45243431	17.38261558	17.67322625	17.53500953	17.57443092	17.9115968	17.49411336	17.556289	16.3483305	17.37322202	17.40958982	17.282274	17.39150373	17.84136778	17.53380118	17.68982057	17.65785573	met784	16.48484848	0.011375146	1.388308922	1.011905807	1.528412305	1.520694359	1.371011455	1.442946392	17.59422223	17.45901295	17.65399972	17.04371411	17.50504851	17.62715916	1	0	1	1	0	3	17.45778689	1.007815157	0.048467697	0	0	1	1	C8H10O	5.507761553	black	-1.331430154	-0.717813011	-1.266897303	-0.286867809	-0.265716577	-0.444476924	0.306439554	0.401336652	0.256922214	-0.15471899	0.59476799	0.991039867	0.123891394	0.431499227	0.65325181	0.591561103	0.614658788	0.610262815
37689	1	22	5549	18.629	57.07008	-1120	 2-Propen-1-amine	C3H7N	740	996	5.30%	107-11-9	 w9n11	613	 2-Propen-1-amine (CAS)	C3H7N	740	996	5.30%	107-11-9	 w9n11	615	 2-Propen-1-amine	C3H7N	740	996	5.30%	107-11-9	 replib	5365	met_856	243160	239304	84353	185620	214987	232662	219926	269161	358842	144808	211564	258783	257379	257805	264297	90981	92774	134016	17.8915464	17.86848499	16.36415176	17.50199264	17.7138899	17.82787607	17.74665865	18.03810986	18.45298923	17.14378178	17.69073463	17.98138332	17.97353482	17.97592072	18.01180052	16.47327767	16.50143292	17.03204573	met856	16.03463203	0.013569286	1.412531457	0.987203024	1.646142874	1.657710422	1.530879604	1.17806885	17.68125287	17.37472771	18.07925258	17.60529991	17.98708535	16.66891877	1	0	1	0	1	3	17.54305687	1.007877533	0.048467697	0	0	1	1	C3H7N	3.063507435	black	1.518944823	1.564781725	1.25158116	1.830216085	1.945873061	1.966890501	2.067531767	2.059023558	2.166557918	1.851790335	1.956268692	2.169275557	2.095584637	2.142517889	2.131573096	1.610074364	1.575464699	1.673997438
28365	1	104	12354	41.460003	193.122833	-779	 [2'-(Thiocyano)phenyl]acetic acid	C9H7NO2S	699	919	30.80%		 w9n11	162018	" 2,14-dithia[3.3](2,7)fluorenophane"	C30H24S2	697	788	28.40%	95909-51-6	 w9n11	733280	" 2,3-DIHYDRO-2-METHOXY-1,3-DIMETHYL-5-NITRO-1H-INDOL-3-YL HYDROPEROXIDE"	C12H16N2O5	674	799	10.40%	72117-93-2	 w9n11	374300	met_599	753288	530712	460005	281597	267791	262711	189383	176138	155455	269313	174928	135498	194975	167591	176817	267178	270583	274379	19.52284202	19.01756964	18.81129002	18.10327244	18.03074795	18.00311708	17.53094731	17.42634666	17.24613749	18.03892435	17.41640171	17.04791203	17.57292963	17.35458515	17.43189746	18.02744169	18.04571168	18.06581054	met599	13.2987013	0.038530299	1.514163792	1.466226588	1.457311737	1.505611357	1.500661065	1.558788058	18.04571249	19.11723389	17.40114382	17.50107936	17.45313741	18.0463213	0	1	1	1	0	3	17.90378316	1.007927337	0.079765307	0	0	1	1	C9H7NO2S	4.658051593	black	0.867735185	0.46993368	0.483239849	-1.031289174	-1.021077498	-0.542568363	-0.929047357	0.522954046	0.186910592	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.181599991	-0.944790729	-0.967098111
45398	1	27	12354	41.460003	193.122833	-814	" rel-(1R,1'R,3S/R)-1-(1'-Hydroxyethyl)-4,6-dimethoxy-3-methyl-1,3-dihydroisobenzofuran"	C13H18O4	634	808	73.30%		 w9n11	289040	" rel-(1S,3R,4S)-4-Acetoxy-6,8-dimethoxy-1,3-dimethylisochromane"	C15H20O5	599	713	18.40%		 w9n11	409141	" 3,4-Dihydroisoquinoline-1-acetic acid ethyl ester"	C13H17NO2	556	797	4.06%		 w9n11	234069	met_993	753288	530712	460005	281597	267791	262711	189383	176138	155455	269313	174928	135498	194975	167591	176817	267178	270583	274379	19.52284202	19.01756964	18.81129002	18.10327244	18.03074795	18.00311708	17.53094731	17.42634666	17.24613749	18.03892435	17.41640171	17.04791203	17.57292963	17.35458515	17.43189746	18.02744169	18.04571168	18.06581054	met993	13.2987013	0.038530299	1.514163792	1.466226588	1.457311737	1.505611357	1.500661065	1.558788058	18.04571249	19.11723389	17.40114382	17.50107936	17.45313741	18.0463213	0	1	1	1	0	3	17.90378316	1.007927337	0.079765307	0	0	1	1	C13H18O4	4.658051593	black	0.875483517	0.932594753	0.946388952	1.01769291	0.993170594	1.029516486	0.936212356	0.924179193	0.906375996	1.060512766	0.948962464	0.971648849	0.970784459	0.951818955	0.945399717	1.106033736	1.123270678	1.089319944
9754	1	49	9297	31.204	96.082077	-130	" Ethyl 2-(ethylthio)-3-(2',4'-dinitrophenyl)propionate"	C13H16N2O6S	726	864	97.20%		 w9n11	535999	" (2'RS,3SR)-1,1-Diphenyl-3-(tetrahydrofuran-2'-yl)-3-(2-methoxybenzyl)aminoprop-1-ene"	C27H29NO2	542	962	1.59%		 w9n11	675359	" 2-Amino-3-ethylspiro[4.14]nonadeca-1,3-diene-1-carbonitrile"	C22H36N2	508	605	0.40%		 w9n11	538858	met_150	2617	1750	1359	796	764	602	500	500	500	550	500	500	500	500	500	638	500	678	11.35369821	10.77313921	10.40832974	9.636624621	9.577428828	9.233619677	8.965784285	8.965784285	8.965784285	9.103287808	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.317412614	8.965784285	9.405141463	met150	8.987012987	0.17430977	-0.872138065	-0.79893605	-0.907767027	-0.909665007	-0.907287613	-0.876911178	9.482557708	10.84505572	8.965784285	9.011618793	8.965784285	9.229446121	0	1	1	1	1	4	9.40353784	1.008403206	0.203440893	0	0	0	0	C13H16N2O6S	3.079158986	black	-1.106638292	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47404	1	182	12174	40.856003	165.091049	-830	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	622	693	43.30%	541-01-5	 replib	29913	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	622	693	43.30%	541-01-5	 w9n11	782552	" Heptasiloxane, hexadecamethyl- (CAS)"	C16H48O6Si7	621	692	43.30%	541-01-5	 w9n11	782553	met_1050	241975	163920	136111	83288	74380	73363	55218	49958	45738	72094	53009	37162	53326	49421	51326	66991	70197	72459	17.88449848	17.32263236	17.05442414	16.34582103	16.18262713	16.16276502	15.75285101	15.6084281	15.48110566	16.13759158	15.6939497	15.18154053	15.70255149	15.59283658	15.64740221	16.03167967	16.09912176	16.14487727	met1050	11.08225108	0.085867385	1.008256479	1.001626152	0.956353612	0.991843752	0.981212153	1.018832302	16.23040439	17.42051833	15.61412826	15.67102727	15.64759676	16.0918929	0	1	1	1	1	4	16.0890327	1.008786836	0.137896733	0	0	0	0	C16H48O6Si7	4.040802743	black	1.050442311	0.980185407	0.974250737	1.02533893	0.999929584	0.999500923	1.005031444	0.953692822	0.91033657	1.089076965	0.976442046	0.878117448	0.991029273	0.993262891	0.991239093	1.024798549	1.023926609	1.007771747
39181	0.886213	167	12174	40.856003	165.091049	-1589	" N-(3-Hydroxypropyl)furo[2,3-c]pyrrole"	C9H11NO2	556	968	16.90%		 w9n11	96847	" 2-(1-Butoxyvinyl)-4,4-dimethyl-2-cyclohexene-1-one"	C14H22O2	554	728	15.60%		 w9n11	244100	 1-(4-Nitrophenyl)piperazine	C10H13N3O2	539	834	9.45%	6269-89-2	 replib	25509	met_871	241975	163920	136111	83288	74380	73363	55218	49958	45738	72094	53009	37162	53326	49421	51326	66991	70197	72459	17.88449848	17.32263236	17.05442414	16.34582103	16.18262713	16.16276502	15.75285101	15.6084281	15.48110566	16.13759158	15.6939497	15.18154053	15.70255149	15.59283658	15.64740221	16.03167967	16.09912176	16.14487727	met871	11.08225108	0.085867385	1.008256479	1.001626152	0.956353612	0.991843752	0.981212153	1.018832302	16.23040439	17.42051833	15.61412826	15.67102727	15.64759676	16.0918929	0	1	1	1	1	4	16.0890327	1.008786836	0.137896733	0	0	0	0	C9H11NO2	4.040802743	black	0.613967328	0.568502438	0.486456829	0.180136407	-1.021077498	0.173977823	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.026769753	0.15505929
30363	1	47	8810	29.57	73.045876	-288	" 3-O-(trimethylsilyl)-5,7,4'-tri-O-methylkaempferol"	C21H24O6Si	759	759	85.80%		 w9n11	676108	 Methyl 3-amino-5-[(methoxycarbonyl)methylthio]-4-(phenylsulfinyl)-2-thiophenecarboxylate	C15H15NO5S3	677	802	8.75%	139427-37-5	 w9n11	652348	 14-Hydroxy-13-methoxycodeinone - Phenylhydrazone	C24H25N3O3	636	636	1.99%		 w9n11	681000	met_685	40914	19824	25878	5228	7284	9864	7708	8204	500	9436	6817	7430	8886	5885	500	7095	6806	5623	15.32030697	14.27496047	14.6594385	12.35204343	12.83051521	13.26795708	12.91214086	13.00211178	8.965784285	13.2039597	12.73492127	12.8591465	13.11731843	12.5228267	8.965784285	12.79258697	12.73259144	12.45712433	met685	10.35497836	0.110477269	0.05673725	0.272017076	-0.15752716	-0.179612375	0.205375347	0.071150277	12.81683857	14.75156865	11.62667897	12.93267582	11.5353098	12.66076758	0	1	0	1	1	3	12.70140016	1.009088636	0.161149479	0	0	0	0	C21H24O6Si	2.470269733	black	-0.182769034	-0.056562958	-0.236409999	-1.031289174	0.356081941	0.202432837	-0.929047357	0.380633446	0.408809919	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46532	0.99992	135	12253	41.122002	179.107086	-372	" 2,2-Dimethyl-3-butyl-4-(2'-propenyl)-2,5-dihydrofuran"	C13H22O	754	809	66.90%		 w9n11	167261	 NONYLPHENOXYETHANOL	C17H28O2	716	781	16.00%	27986-36-3	 w9n11	365029	 NONYLPHENOXYETHANOL	C17H28O2	659	688	16.00%	27986-36-3	 w9n11	365028	met_1016	857558	641173	574076	364812	337497	312293	240493	223793	182520	312863	224583	159558	227940	211828	225447	326927	333917	345864	19.70987472	19.29035415	19.13088222	18.47679366	18.36451515	18.25254071	17.87563538	17.77180539	17.47769503	18.25517153	17.7768892	17.28372142	17.79829459	17.69253378	17.78242879	18.318609	18.34913002	18.39984533	met1016	13.85281385	0.031324232	1.603075822	1.537329564	1.543564208	1.592382102	1.577256051	1.644282518	18.36461651	19.37703703	17.7083786	17.77192738	17.75775238	18.35586145	0	1	1	1	1	4	18.19419137	1.009367008	0.070593488	0	0	1	1	C13H22O	4.355505017	black	1.55578297	1.506623406	1.549582317	1.619186679	1.610946236	1.57909455	1.609951419	1.557280108	1.463461096	1.691867509	1.555554719	1.484345924	1.583112465	1.593755344	1.600278496	1.659862616	1.644902456	1.628082482
8344	1	47	12253	41.122002	179.107086	-628	" 2,2-Dimethyl-3-butyl-4-(2'-propenyl)-2,5-dihydrofuran"	C13H22O	710	768	67.80%		 w9n11	167261	 NONYLPHENOXYETHANOL	C17H28O2	664	686	14.30%	27986-36-3	 w9n11	365028	 N-7-ethylguanine	C7H9N5O	629	916	3.59%		 w9n11	127712	met_125	857558	641173	574076	364812	337497	312293	240493	223793	182520	312863	224583	159558	227940	211828	225447	326927	333917	345864	19.70987472	19.29035415	19.13088222	18.47679366	18.36451515	18.25254071	17.87563538	17.77180539	17.47769503	18.25517153	17.7768892	17.28372142	17.79829459	17.69253378	17.78242879	18.318609	18.34913002	18.39984533	met125	13.85281385	0.031324232	1.603075822	1.537329564	1.543564208	1.592382102	1.577256051	1.644282518	18.36461651	19.37703703	17.7083786	17.77192738	17.75775238	18.35586145	0	1	1	1	1	4	18.19419137	1.009367008	0.070593488	0	0	1	1	C13H22O	4.355505017	black	1.328151489	1.188212084	1.260693638	1.378547069	1.362288606	1.425549808	1.379004061	1.336341234	1.285696426	1.591619767	1.417260197	1.304226322	1.495394884	1.446301391	1.387991702	1.592424041	1.531294307	1.485320844
11780	0.942235	135	1557	5.235	77.961311	-174	 6-endo-Hydroxy-2-endo-(hydroxymethyl)-3-exo-methylbicyclo[2.2.1]heptane	C9H16O2	717	880	53.90%	87760-80-3	 w9n11	79748	" SYN-7-HYDROXYMETHYL-ANTI-7-METHYLBICYCLO(2,2,1)HEPTAN-EXO-2-OL"	C9H16O2	709	892	40.20%	73185-24-7	 w9n11	79753	" 3,7-13C-1,8-nonadiyne"	C9H12	562	562	1.17%	97584-59-3	 w9n11	26025	met_197	1.38E+06	1.11E+06	1.09E+06	2.52E+06	2.49E+06	2.53E+06	2.54E+06	2.55E+06	2.54E+06	2.55E+06	2.54E+06	2.55E+06	2.54E+06	2.54E+06	2.55E+06	2.56E+06	2.55E+06	2.55E+06	20.39623684	20.08212825	20.0558967	21.2649923	21.24771431	21.27070595	21.27639707	21.28206582	21.27639707	21.28206582	21.27639707	21.28206582	21.27639707	21.27639707	21.28206582	21.28771238	21.28206582	21.28206582	met197	18.66666667	0.004765232	2.410239787	1.756709414	2.54384497	2.594342682	2.573135381	2.453220533	21.26113752	20.17808726	21.27828665	21.28017623	21.27828665	21.283948	1	0	0	0	0	1	21.05975696	1.00956234	0.048467697	0	0	1	1	C9H16O2	14.89232302	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.177877258	-0.967098111
12253	0.963959	209	1557	5.235	77.961311	-1101	 2-Cyclohexylcyclobutanone	C10H16O	599	808	48.90%		 w9n11	72016	 7-OXABICYCLO(4.4.2)DEC-4-EN-8-ONE	C9H12O2	569	847	13.60%	71404-72-3	 w9n11	70421	 6-endo-Hydroxy-2-endo-(hydroxymethyl)-3-exo-methylbicyclo[2.2.1]heptane	C9H16O2	562	698	10.40%	87760-80-3	 w9n11	79748	met_204	1.38E+06	1.11E+06	1.09E+06	2.52E+06	2.49E+06	2.53E+06	2.54E+06	2.55E+06	2.54E+06	2.55E+06	2.54E+06	2.55E+06	2.54E+06	2.54E+06	2.55E+06	2.56E+06	2.55E+06	2.55E+06	20.39623684	20.08212825	20.0558967	21.2649923	21.24771431	21.27070595	21.27639707	21.28206582	21.27639707	21.28206582	21.27639707	21.28206582	21.27639707	21.27639707	21.28206582	21.28771238	21.28206582	21.28206582	met204	18.66666667	0.004765232	2.410239787	1.756709414	2.54384497	2.594342682	2.573135381	2.453220533	21.26113752	20.17808726	21.27828665	21.28017623	21.27828665	21.283948	1	0	0	0	0	1	21.05975696	1.00956234	0.048467697	0	0	1	1	C10H16O	14.89232302	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13449	1	24	9823	32.969002	82.069839	-1449	 5-Ethyl-2-pentyl-1-pyrroline	C11H21N	567	803	23.60%	135469-83-9	 w9n11	102099	" (1R,2S)-2-Acetyl-1-methylcyclobutaneacetic acid"	C9H14O3	564	643	20.80%	68225-41-2	 mainlib	8858	" (1R,2S)-2-acetyl-1-methylcyclobutaneacetic acid"	C9H14O3	563	642	20.80%	68225-41-2	 w9n11	108303	met_221	4420	2418	2550	1467	1537	500	1180	587	1217	828	876	528	662	741	739	500	846	500	12.10983065	11.23959853	11.31628153	10.51865316	10.58590145	8.965784285	10.20457114	9.197216693	10.24911345	9.693486957	9.77478706	9.044394119	9.370687407	9.533329732	9.529430554	8.965784285	9.724513853	8.965784285	met221	7.80952381	0.252392906	-0.72082858	-0.603704848	-0.650064291	-0.763834818	-0.768754266	-0.879946302	10.0234463	11.55523691	9.883633763	9.504222712	9.477815898	9.218694141	0	1	1	1	1	4	9.927920684	1.009621915	0.281765098	0	0	0	0	C11H21N	2.489303104	black	-0.911266893	-0.957266596	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
43532	1	58	11699	39.263	159.081039	-1449	" spiro[(2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-3-[(3-bromo-2-pentenyl)oxy]indene)-2,2'-(1',3'-dithiacyclohexane)]"	C15H19BrO2S2	558	894	32.20%	123100-64-1	 w9n11	633366	" 5-(4-Methoxybenzoyl)-2-(phenyl)-1,4,5,6-tetrahydropyrimidine"	C18H18N2O2	534	779	10.80%		 w9n11	449188	" 2-(2-propenyl)-2-[(2-furyl)(2-bromo-2-propenyl)oxy)methyl)-1,3-dithiacyclohexane"	C15H19BrO2S2	530	858	9.11%	123100-77-6	 w9n11	633364	met_953	43103	23604	22952	31860	18286	27260	17935	17928	19266	50408	25977	15987	27937	16531	14266	29930	21015	18664	15.39550066	14.52674374	14.48633225	14.95945865	14.1584519	14.73449794	14.13049012	14.12992693	14.23376945	15.62136509	14.66494721	13.96461162	14.76988949	14.01288638	13.80029326	14.86930466	14.35913184	14.18797059	met953	10.63203463	0.100436637	0.558482958	0.285422042	0.549561181	0.577760178	0.719886136	0.571726228	14.6174695	14.80285889	14.16472884	14.75030797	14.19435637	14.4721357	0	1	0	1	1	3	14.47687755	1.009711483	0.149346111	0	0	0	0	C15H19BrO2S2	4.051678145	black	0.237534942	0.292981753	0.370757132	-0.034940771	-0.163850254	-0.120695613	0.347599248	0.26642863	0.226046148	-0.57680791	0.053469976	-0.075319773	0.06726948	-0.047040106	0.158728581	0.039441988	0.045743349	0.074254842
47779	1	170	11770	39.500999	281.051514	-1103	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	659	726	33.30%	541-01-5	 replib	29913	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	659	726	33.30%	541-01-5	 w9n11	782552	" Heptasiloxane, hexadecamethyl- (CAS)"	C16H48O6Si7	658	725	33.30%	541-01-5	 w9n11	782553	met_1074	93525	99263	90874	60565	54942	47181	43768	40146	38985	79801	41023	30942	36339	34005	33938	43988	40658	42587	16.51306444	16.59896844	16.47157996	15.88619669	15.74562181	15.52591838	15.41758884	15.29296863	15.25063151	16.2841192	15.32414538	14.91727883	15.1492311	15.05345927	15.05061393	15.42482239	15.31125163	15.37812548	met1074	13.03896104	0.042421398	0.865892349	0.756703532	0.873886492	0.831570655	0.935441198	0.819870386	15.71924563	16.52787095	15.32039633	15.50851447	15.08443477	15.37139983	0	1	1	1	1	4	15.56252327	1.010070498	0.085703262	0	0	1	1	C16H48O6Si7	7.115048255	black	0.670771885	0.786578672	0.81276004	0.897253345	0.877550468	0.822873233	0.909493344	0.865678896	0.846487235	1.130787536	0.873626592	0.801909465	0.834706818	0.83900636	0.820998786	0.856278584	0.80648371	0.796848863
47185	1	23	7174	24.080999	281.051117	-816	" 1,3-Diphenyl-1-trimethylsilyloxy-1-pentene"	C20H26OSi	735	921	24.60%	138983-00-3	 w9n11	492850	" Pentasiloxane, dodecamethyl-"	C12H36O4Si5	730	735	19.90%	141-63-9	 replib	32124	" Pentasiloxane, dodecamethyl-"	C12H36O4Si5	730	735	19.90%	141-63-9	 w9n11	649877	met_1040	28195	27747	18871	22780	30304	26447	25487	25869	29421	16243	23540	25050	20150	27660	27647	19890	18961	23209	14.78315172	14.76004418	14.20388325	14.47548013	14.88722062	14.69081646	14.63747395	14.65893667	14.84455866	13.9875305	14.5228267	14.61252298	14.29849222	14.75551354	14.75483532	14.27975566	14.21074743	14.50239674	met1040	15.80952381	0.014813677	0.577515363	0.223633194	0.703320369	0.69492672	0.613967579	0.532335689	14.68450573	14.58235972	14.71365643	14.37429339	14.60294702	14.33096661	1	0	1	1	1	4	14.52084463	1.01127077	0.048467697	0	0	1	1	C20H26OSi	11.67107382	black	0.191859533	0.294598751	0.184441297	0.504122601	0.637163511	0.591259978	0.687187635	0.688782506	0.733990967	0.477040338	0.650838651	0.714023749	0.594358565	0.753796852	0.736624742	0.53830167	0.502757481	0.555947917
42467	1	24	8092	27.161001	97.101028	-1187	" Methyl (1R,2S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate"	C8H12O3	612	753	31.60%		 w9n11	79315	 2-Thiazolecarbaldehyde Hydrazone	C4H5N3OS	608	755	26.70%		 w9n11	55096	 Dihydrothienothiophene	C6H6S2	583	745	8.14%		 w9n11	52888	met_939	46267	45627	27549	44892	44746	41373	41880	47733	51719	29960	43237	43316	39422	43719	46631	26891	26127	34568	15.49769594	15.47760018	14.74971233	15.45417075	15.4494711	15.33640195	15.35397382	15.54269939	15.65840676	14.87075	15.3999788	15.4026124	15.26671335	15.41597278	15.50900175	14.71483579	14.67325386	15.07714952	met939	16.36363636	0.011929713	0.780595473	0.403974267	0.928724917	0.920779344	0.855012775	0.667859556	15.41334793	15.24166948	15.51835999	15.22444707	15.39722929	14.82174639	1	0	1	1	1	4	15.24069044	1.011328718	0.048467697	0	0	1	1	C8H12O3	3.575016547	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.43146278	-0.996562187	0.887390032	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.382785162	0.611819874	0.815797543	-0.914764625	0.418171602	-0.944790729	-0.967098111
17032	1	187	12417	41.672001	73.030098	-714	 Dimethyl ester of 5-acetylisophthalic acid	C12H12O5	614	756	61.20%	90909-67-4	 w9n11	282148	" 1-Cyano-2-(2,2-dimethoxyethyl)-4-methoxybenzene"	C12H15NO3	593	786	26.00%		 w9n11	239929	" Methyl 1-(5-Chloro-2-hydroxyphenyl)-4-ethyl-1H-1,2,3-trizole-5-carboxaylate"	C12H12ClN3O3	534	945	4.70%		 w9n11	411489	met_289	156144	144905	126947	81719	73146	79078	46707	46426	45287	67250	49499	46530	50742	44698	45916	82050	90090	88988	17.25251761	17.14474785	16.95386678	16.31838393	16.15849135	16.27098876	15.51135116	15.50264537	15.46680935	16.03724665	15.59511176	15.50587357	15.63089276	15.44792266	15.48670935	16.32421571	16.45907936	16.44132318	met289	18.38961039	0.005328848	1.013459997	0.918155741	0.922255848	0.956001044	0.993708026	1.106208119	16.24928801	17.11704408	15.49360196	15.71274399	15.52184159	16.40820608	0	1	1	1	0	3	16.05068754	1.012373331	0.048467697	0	0	1	1	C12H12O5	1.75249799	black	-0.03619831	-0.000839431	-0.080675362	0.015816359	0.004360084	-0.152693022	-0.199053711	0.019730158	-0.061138519	0.034619922	-0.179510013	-0.91438692	0.022429515	-0.18433244	0.333896833	0.068906628	-0.112667018	0.06144501
45364	1	61	12417	41.672001	73.030098	-324	" 1-Cyano-2-(2,2-dimethoxyethyl)-4-methoxybenzene"	C12H15NO3	799	905	62.60%		 w9n11	239929	" Methyl 5-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate"	C13H16O3	754	848	13.30%		 w9n11	236768	" rel-(1S,3R,4S)-4-Acetoxy-6,8-dimethoxy-1,3-dimethylisochromane"	C15H20O5	734	871	6.07%		 w9n11	409141	met_991	156144	144905	126947	81719	73146	79078	46707	46426	45287	67250	49499	46530	50742	44698	45916	82050	90090	88988	17.25251761	17.14474785	16.95386678	16.31838393	16.15849135	16.27098876	15.51135116	15.50264537	15.46680935	16.03724665	15.59511176	15.50587357	15.63089276	15.44792266	15.48670935	16.32421571	16.45907936	16.44132318	met991	18.38961039	0.005328848	1.013459997	0.918155741	0.922255848	0.956001044	0.993708026	1.106208119	16.24928801	17.11704408	15.49360196	15.71274399	15.52184159	16.40820608	0	1	1	1	0	3	16.05068754	1.012373331	0.048467697	0	0	1	1	C12H15NO3	1.75249799	black	-0.638708715	-0.629621156	-0.558476451	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.891417542	-0.914764625	-0.937350513	-0.944790729	-0.967098111
45515	1	12	12874	43.205002	207.099442	-360	 ent-12?Hydroxy-3-oxo-13-epi-manoyl oxide	C20H32O3	637	689	87.60%		 w9n11	518819	" 6-Hydroxy-7H-indolo[2,3-a]quinolizin-5(12H)-ium chloride"	C15H12N2O	533	722	6.07%		 w9n11	283943	 Leucettidine	C10H12N4O3	498	574	1.52%	79121-29-2	 w9n11	281616	met_995	500	500	500	4072	2474	500	4904	4486	3782	9163	1867	500	5152	3455	4094	500	500	500	8.965784285	8.965784285	8.965784285	11.99152185	11.27262978	8.965784285	12.25974326	12.13121391	11.88493365	13.1616043	10.86650621	8.965784285	12.33091688	11.75447	11.99929539	8.965784285	8.965784285	8.965784285	met995	14.11255411	0.028403833	-0.519907716	-1.313702649	-0.030923021	-0.038469838	-0.346056893	-0.949746451	10.74331197	8.965784285	12.09196361	10.99796493	12.02822742	8.965784285	1	0	0	0	1	2	10.60994491	1.012570006	0.066500551	0	0	1	1	C20H32O3	4.79341355	black	1.504004478	1.433643511	1.461031776	1.515095836	1.517477957	1.509917584	1.511727265	1.460896322	1.399311624	1.630310563	1.455329593	1.416343039	1.519443016	1.497105408	1.500285648	1.579007517	1.561162558	1.5361941
29174	1	57	8464	28.409	97.101143	-1032	" Cyclohexane, 1-bromo-3-methyl-"	C7H13Br	686	821	10.30%	13905-48-1	 mainlib	69811	" Cyclohexane, 1-bromo-3-methyl-"	C7H13Br	686	821	10.30%	13905-48-1	 w9n11	120599	" Cyclohexane, 1-bromo-3-methyl- (CAS)"	C7H13Br	686	821	10.30%	13905-48-1	 w9n11	120600	met_620	315171	277073	150801	272116	263528	239237	231565	265671	309822	150234	248038	249694	235583	255353	274215	137417	137213	196547	18.26577527	18.07990661	17.20228647	18.05386226	18.00759673	17.86808101	17.82105769	18.01928123	18.24108007	17.19685183	17.92020164	17.92980163	17.84587591	17.96213348	18.06494797	17.06820097	17.06605765	17.58451482	met620	16.58874459	0.010919646	1.494928952	1.117999774	1.631890116	1.649427772	1.552222837	1.33573966	17.97651333	17.84932278	18.02713966	17.68228503	17.95765245	17.23959114	1	0	1	1	1	4	17.75119821	1.012692953	0.048467697	0	0	1	1	C7H13Br	3.417971171	black	-0.387613163	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.047706826	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
44586	1	153	11864	39.815998	118.077713	189	" 5-t-Butyl-3,4-dimethoxybenzyl alcohol"	C13H20O3	926	947	85.50%		 w9n11	250068	 6-(Pentamethylphenyl)fulvene	C17H20	852	952	11.40%		 w9n11	251500	 1-Vinyl-8-methoxy-?-carboline	C14H12N2O	787	800	1.83%		 w9n11	250334	met_975	360252	368460	380322	312649	372096	383112	361752	335400	293969	221799	243496	170972	247758	272087	289598	292638	414744	397074	18.45864691	18.49114848	18.53686187	18.25418438	18.50531536	18.54740669	18.46464147	18.35552316	18.1653045	17.75889334	17.89353855	17.38340055	17.91857212	18.0537085	18.14369211	18.15875759	18.66186158	18.59904837	met975	17.02164502	0.009204024	1.62280065	1.295730713	1.717296413	1.672491132	1.550558238	1.676522069	18.43563547	18.49555242	18.32848971	17.67861081	18.03865758	18.47322252	0	1	1	1	0	3	18.20290661	1.012785259	0.048467697	0	0	1	1	C13H20O3	2.965584663	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.593250443	-0.929047357	-0.899620229	-0.894633495	-0.62015026	-0.89416719	-0.91438692	-0.912222436	0.034867049	-0.810606607	-0.937350513	-0.944790729	-0.967098111
31797	1	31	5485	18.414	57.070103	-343	 (R)-(-)-2-Ethylhexan-1-ol	C8H18O	770	901	61.50%		 w9n11	37531	 (R)-10-Methyldodecanol	C13H28O	711	871	11.10%		 w9n11	182951	" 1-Hexanol, 2-ethyl- (CAS)"	C8H18O	706	755	8.96%	104-76-7	 w9n11	37367	met_748	491715	478559	152622	425950	458242	474433	471800	553059	773202	318559	435210	520782	544475	530277	541239	155883	162503	264358	18.90746284	18.86833728	17.21960341	18.70032456	18.80575017	18.85584484	18.84781589	19.07707387	19.56048584	18.28120107	18.73135218	18.99032006	19.05450628	19.01638665	19.04590627	17.25010408	17.31010683	18.01213346	met748	16	0.013753968	1.720802733	1.249125876	1.94963621	1.957025623	1.832231345	1.414239635	18.78730652	18.33180118	19.16179187	18.66762444	19.03893307	17.52411479	1	0	1	0	1	3	18.54485307	1.013073895	0.048467697	0	0	1	1	C8H18O	3.099277886	black	1.347425529	1.381237641	1.064141566	1.406962427	1.627867987	1.565714814	1.691959702	1.695386104	1.763051089	1.490913589	1.670124241	1.924904363	1.807385125	1.892485792	1.849461831	1.301224627	1.223799554	1.40453661
26820	0.999988	104	15131	50.778	139.147522	-1230	" 1-(2,2-Dimethoxyethyl)-1-tosylcyclohexane"	C17H26O4S	565	920	43.00%		 w9n11	531903	" 1-(Furazano[1,2-d]-[1,2,3]-triazol-2-yl)-2-hydroxyfurazan"	C4HN7O3	559	756	33.80%		 w9n11	167579	" TRANS-2-ISOPROPYL-5-METHYL-1,1-CYCLOPENTANEDIACETIC ACID"	C13H22O4	536	644	12.40%	56326-45-5	 w9n11	300714	met_548	500	500	141866	2004	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	17.11416934	10.96866679	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met548	4.432900433	0.618306107	-0.830258854	-0.561135364	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.633411788	11.68191264	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.509009955	1.013082522	0.643228235	0	0	0	0	C17H26O4S	2.740311198	black	0.425106761	0.507168695	0.428694837	0.420278783	0.334024172	0.312381691	0.29945736	-0.899620229	-0.894633495	0.395810352	-0.89416719	0.329511952	0.259600471	0.28071376	-0.914764625	0.368267127	0.42178933	0.447149457
32724	1	18	1043	3.51	58.041611	224	 Cyclopropyl methyl carbinol	C5H10O	908	908	70.40%	765-42-4	 w9n11	5338	 Cyclopropyl methyl carbinol	C5H10O	906	906	70.40%	765-42-4	 w9n11	5332	 Cyclopropyl methyl carbinol	C5H10O	906	906	70.40%	765-42-4	 replib	6778	met_792	1.04E+06	1.47E+06	1.46E+06	1.69E+06	641990	649714	799387	469384	548789	420844	524196	520541	452827	491245	1.11E+06	903293	843637	1.16E+06	19.9881521	20.48738472	20.47753694	20.68859182	19.2921913	19.30944527	19.60853459	18.84040914	19.06589204	18.68292602	18.99974682	18.98965228	18.78860046	18.9060832	20.08212825	19.7848345	19.68626284	20.14569337	met792	11.65367965	0.070156023	1.992838527	1.794133218	1.95421248	2.020000588	1.89515913	2.063099915	19.76340946	20.31769125	19.17161192	18.89077504	19.2589373	19.87226357	0	1	1	1	0	3	19.50225582	1.013390945	0.123056842	0	0	0	0	C5H10O	16.53607151	black	1.000257089	1.088397915	1.201167843	1.249563372	1.221285331	1.166051355	1.467165881	1.34457395	1.339239564	1.163468837	1.239289862	1.272584271	1.264089738	1.301314719	1.453827467	1.295803801	1.283015639	1.243458179
39026	1	22	6350	21.315998	107.071312	-778	 2-Isobutyl-4-methylpyridine	C10H15N	755	799	28.50%	85665-88-9	 w9n11	64999	 2-Isobutyl-4-methylpyridine	C10H15N	752	796	28.50%	85665-88-9	 w9n11	64998	 2-Isobutyl-4-methylpyridine	C10H15N	752	796	28.50%	85665-88-9	 mainlib	84176	met_867	500	13064	18005	9589	500	500	2511	500	500	3455	500	500	1384	500	3348	500	500	500	8.965784285	13.67330908	14.13610998	13.22716465	8.965784285	8.965784285	11.29404631	8.965784285	8.965784285	11.75447	8.965784285	8.965784285	10.43462823	8.965784285	11.70908381	8.965784285	8.965784285	8.965784285	met867	10.25108225	0.114468889	-0.620463594	-0.416370463	-0.686609031	-0.510488568	-0.655725674	-0.949746451	10.38624441	12.25840111	9.741871628	9.895346188	10.36983211	8.965784285	0	1	1	1	1	4	10.24624706	1.01366328	0.162840257	0	0	0	0	C10H15N	5.023049449	black	0.220169021	0.209658654	0.127853039	0.059226744	0.026895558	-0.094412756	0.129728304	0.09715663	0.11156635	-0.445786801	0.077017382	0.120416851	-0.912222436	0.132368817	0.161447448	0.191247092	0.104398639	0.112942611
37483	1	36	4443	14.918	97.10128	-119	" 3-Heptene, 2,2,4,6,6-pentamethyl-"	C12H24	875	876	53.00%	123-48-8	 mainlib	26136	" 3-Heptene, 2,2,4,6,6-pentamethyl-"	C12H24	875	876	53.00%	123-48-8	 w9n11	105717	" 2-Pentene, 2,4,4-trimethyl- (CAS)"	C8H16	823	945	10.60%	107-40-4	 w9n11	18565	met_853	1.39E+06	1.30E+06	498691	1.19E+06	1.37E+06	1.36E+06	1.31E+06	1.50E+06	2.11E+06	802780	1.07E+06	1.45E+06	1.42E+06	1.49E+06	1.49E+06	508897	516332	776502	20.40665345	20.31008019	18.92778664	20.18253014	20.38574446	20.37517522	20.32113538	20.51653107	21.00881157	19.61464515	20.02917937	20.46762147	20.4374595	20.5068809	20.5068809	18.95701416	18.97793949	19.56663011	met853	16.01731602	0.013661327	2.146435135	1.673809363	2.357200666	2.368270014	2.221042727	1.868212877	20.31448328	19.88150676	20.61549267	20.03714866	20.48374043	19.16719459	1	0	1	0	1	3	20.03701662	1.013847703	0.048467697	0	0	1	1	C12H24	6.509001207	black	0.591466616	0.678205568	0.538378258	0.945346221	0.966775722	0.966972905	1.079977207	1.117950134	1.172523206	0.909472638	1.083677406	1.138698263	1.090669813	1.139768127	1.16556443	0.836986899	0.810081056	0.930477624
46531	1	70	12228	41.037998	193.122772	-270	 P-ACETAMIDOPHENYL(PHENYL)ACETYLENE	C16H13NO	732	921	75.20%	26385-33-1	 w9n11	280764	" (2R)-2,5-Dihydro-3,6-dimethoxy-2-isopropyl-5-spiro(3-cyclopentene)"	C13H20N2O2	635	755	5.89%		 w9n11	283017	" 1,3-Diisopropyl-5,5-diphenyl-4-(isopropylimino)-2-thioxo-1,3-diazolidine"	C24H31N3S	625	769	4.16%	138877-93-7	 w9n11	666002	met_1015	728617	525154	460110	307710	284955	282887	187684	173321	156089	270089	176543	132015	180724	171099	173738	278045	287768	294309	19.47480113	19.00238103	18.81161929	18.2312118	18.12037458	18.10986635	17.51794614	17.40308694	17.25200934	18.04307536	17.42966009	17.01034234	17.46342858	17.3844718	17.40655381	18.08495887	18.13454665	18.16697214	met1015	14.26839827	0.026777558	1.544283503	1.46046925	1.454455839	1.49573863	1.49867221	1.58156062	18.15381758	19.09626715	17.39101414	17.49435926	17.4181514	18.12882588	0	1	1	1	1	4	17.90572357	1.01385557	0.064218746	0	0	1	1	C16H13NO	4.705950129	black	1.490704746	1.429579997	1.461123008	1.550749276	1.542577029	1.539524205	1.508022383	1.454406805	1.40093833	1.63149219	1.459015777	1.405508663	1.488507102	1.505652692	1.493056097	1.594979629	1.585679966	1.564022265
45397	1	60	12305	41.296001	205.127121	-315	" 5(6)-(Butylaminomethyl)benzo[1,2-c]-1,2,5-oxadiazole N1-Oxide"	C11H15N3O2	814	868	64.50%		 w9n11	239548	" 1-Cyano-2-(2,2-dimethoxyethyl)-4-methoxybenzene"	C12H15NO3	790	842	21.60%		 w9n11	239929	" 1,1-Dimethyl-6-trimethylsilyldihydrobenzofuran-5-ol"	C13H20O2Si	757	807	5.65%		 w9n11	283084	met_992	35702	31538	34663	21124	20132	15023	12172	500	9122	29092	13438	8927	23353	17133	17210	31535	30456	28377	15.12371727	14.94480355	15.0811089	14.36659543	14.29720288	13.87488532	13.57127862	8.965784285	13.15513445	14.82833486	13.71403081	13.12395971	14.51132027	14.06449017	14.07095948	14.94466631	14.89443885	14.79243446	met992	15.74025974	0.01521812	0.436892549	0.352556115	-0.083433155	0.584066317	0.475702141	0.683374745	14.17956121	15.04987658	11.89739912	13.88877513	14.21558997	14.87717987	0	1	1	0	0	2	13.98576413	1.013856738	0.048467697	0	0	1	1	C11H15N3O2	4.967239346	black	0.949475663	0.95666165	1.034121085	0.226857533	0.265112915	0.167224455	0.25928243	0.278465812	0.213105405	0.46105764	0.233863899	0.075458325	0.191540834	0.300200017	0.197958458	0.229282768	0.149591709	0.155247066
20704	0.999945	130	11218	37.648998	197.132507	-602	" 3,4-Dimethyl-1-(phenylethynyl)phosphole"	C14H13P	753	871	17.90%		 w9n11	216273	" 2-Isopropyl-4,6,8-trimethylazulene"	C16H20	740	851	11.60%		 w9n11	216877	" 1,3-Dimethyl-2(2,4,6-trimethylphenyl)-1,3-cyclopentadiene"	C16H20	738	849	10.70%	84629-44-7	 w9n11	216791	met_366	9046	11849	13604	10751	5677	5290	7652	6274	6040	5274	4109	4059	6208	3395	4339	6215	6614	4095	13.14306428	13.53247769	13.73174329	13.39218324	12.47091303	12.36905201	12.90162116	12.61516981	12.56033283	12.36468186	12.00457162	11.98690862	12.59991284	11.72919586	12.08314687	12.60153868	12.69130733	11.99964774	met366	10.77056277	0.095731617	0.036686732	-0.080794025	0.137425907	-0.007574057	-0.025792049	0.00771954	12.74404942	13.46909509	12.6923746	12.1187207	12.13741852	12.43083125	0	1	1	1	1	4	12.56968803	1.013871577	0.14493446	0	0	0	0	C14H13P	5.236062511	black	0.468198254	0.365092992	0.39515648	0.571691135	0.544264959	0.537326477	0.649915748	0.638180383	0.58697319	1.122763815	0.662592332	0.648736932	0.639591423	0.632846672	0.597674876	0.769893812	0.676516356	0.641357382
43298	1	48	11218	37.648998	197.132507	-403	 CHROMOLAENIN	C15H16O	711	854	73.50%	62502-10-7	 w9n11	216578	 trans-Methyl 3-[2-(carbomethoxy)cyclohexyl]propanoate	C12H20O4	632	895	8.37%	71195-17-0	 w9n11	260418	" 4-(Methylthio)-5-acetyl-1,6-dimethyl-1H-pyrimidin-2-one"	C9H12N2O2S	620	765	5.57%		 w9n11	213574	met_948	9046	11849	13604	10751	5677	5290	7652	6274	6040	5274	4109	4059	6208	3395	4339	6215	6614	4095	13.14306428	13.53247769	13.73174329	13.39218324	12.47091303	12.36905201	12.90162116	12.61516981	12.56033283	12.36468186	12.00457162	11.98690862	12.59991284	11.72919586	12.08314687	12.60153868	12.69130733	11.99964774	met948	10.77056277	0.095731617	0.036686732	-0.080794025	0.137425907	-0.007574057	-0.025792049	0.00771954	12.74404942	13.46909509	12.6923746	12.1187207	12.13741852	12.43083125	0	1	1	1	1	4	12.56968803	1.013871577	0.14493446	0	0	0	0	C15H16O	5.236062511	black	0.782810882	2.21899209	2.328565193	1.513165211	1.29346791	1.17348536	1.170567341	1.172521412	1.06920385	1.05438497	1.466841001	-0.91438692	1.168068368	1.156638995	0.981946049	1.664330041	1.271709979	1.103319061
30747	1	116	11848	39.763	163.083313	-2529	" Sebacic acid, but-3-yn-2-yl nonyl ester"	C23H40O4	390	455	5.88%		 mainlib	171895	" Sebacic acid, but-3-yn-2-yl nonyl ester"	C23H40O4	390	455	5.88%		 w9n11	644893	" Silane, trichloropentyl-"	C5H11Cl3Si	387	499	5.19%	107-72-2	 mainlib	120430	met_715	21857	16115	14551	11351	500	10434	10140	500	500	12663	9039	500	500	8722	500	12982	500	12658	14.41580778	13.97611657	13.82883068	13.47053178	8.965784285	13.34900472	13.30777003	8.965784285	8.965784285	13.62833161	13.14194746	8.965784285	8.965784285	13.09044328	8.965784285	13.66422504	8.965784285	13.62776185	met715	7.844155844	0.249744682	-0.192632085	0.085185583	-0.49532854	-0.516461231	-0.090892914	-0.087356558	11.92844026	14.07358501	10.41311287	11.91202112	10.34067061	12.08592373	0	1	1	1	0	3	11.76506267	1.013886674	0.279672763	0	0	0	0	C23H40O4	4.101383522	black	-0.920798445	-0.341882562	-0.543934265	-0.361255838	-0.314940861	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.637398399	-0.658058293	-0.944790729	-0.623977532
31080	1	20	3188	10.707	95.012688	-284	 3-tert-Butylcyclobutene	C8H14	830	944	39.60%		 w9n11	16802	 endo-Borneol	C10H18O	796	903	10.20%	507-70-0	 w9n11	76261	" (E) and (Z)-4,5-Dimethyl-1,3-hexadiene"	C8H14	790	896	7.98%	67682-37-5	 w9n11	16565	met_734	45435	35643	43437	25514	26102	24942	13014	10986	11492	20001	23130	19626	18134	17487	20432	28755	28666	27528	15.47151646	15.12133115	15.40663685	14.63900148	14.67187273	14.60628953	13.66777684	13.42337858	13.48834228	14.28778451	14.49747765	14.26047854	14.14640957	14.09399519	14.31854281	14.81152522	14.80705299	14.74861218	met734	18.11255411	0.005956988	0.564788639	0.430458849	0.371062824	0.576056471	0.606267511	0.658993172	14.63905458	15.33316148	13.52649923	14.34858023	14.18631586	14.78906346	0	1	1	1	0	3	14.43672405	1.014014989	0.048467697	0	0	1	1	C8H14	8.873885122	black	1.341252688	1.537123034	1.626699765	1.914014069	1.512692841	1.523519335	1.735012388	1.448450197	1.526869329	1.435758812	1.584236117	1.584936689	1.453340896	1.560783735	1.86624619	1.72725698	1.691930506	1.784429017
47408	1	168	12488	41.910004	73.033592	-830	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	603	764	28.30%	541-01-5	 mainlib	43444	" Heptasiloxane, hexadecamethyl-"	C16H48O6Si7	603	763	28.30%	541-01-5	 w9n11	782554	" Heptasiloxane, hexadecamethyl- (CAS)"	C16H48O6Si7	602	762	28.30%	541-01-5	 w9n11	782555	met_1051	166401	76639	116189	85479	57946	81782	27068	49278	47490	53891	52892	49973	55322	45487	38451	88527	93612	97153	17.34430458	16.22579112	16.82611396	16.38328241	15.82242146	16.31949572	14.72430067	15.58865608	15.53533614	15.71775674	15.69076191	15.60886121	15.75556569	15.47316667	15.2307335	16.43382991	16.51440586	16.56797093	met1051	15.70562771	0.015424295	0.992601897	0.832875343	0.861822306	0.945808339	0.982156996	1.133057321	16.17506653	16.79873655	15.2827643	15.67245995	15.48648862	16.50540223	0	1	1	1	0	3	15.94917033	1.014163508	0.048467697	0	0	1	1	C16H48O6Si7	1.742629087	black	0.900893997	0.686740004	0.910992029	1.035778462	0.899057467	1.042969761	0.711930243	0.948176383	0.925360293	0.969566732	0.975555754	1.001348501	1.006006689	0.959038489	0.87237984	1.136472822	1.138540143	1.124158998
7751	1	44	10206	34.254002	73.045746	-176	" Ethyl 3-bromo-4,7-dimethoxyindole-2-carboxylate"	C13H14BrNO4	753	753	33.00%		 w9n11	534077	" Ethyl 7-bromo-4,6-dimethoxyindole-2-carboxylate"	C13H14BrNO4	752	752	31.80%		 w9n11	534075	" Ethyl 3-bromo-4,6-dimethoxyindole-2-carboxylate"	C13H14BrNO4	749	749	28.10%		 w9n11	534076	met_113	9394	10866	11151	6031	5666	500	500	500	500	500	3504	6068	500	6414	500	6920	2761	5746	13.19752388	13.40753333	13.44488547	12.55818152	12.46811489	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.77478706	12.56700537	8.965784285	12.64700864	8.965784285	12.75655632	11.43097517	12.48834228	met113	4.398268398	0.622945918	-0.355675166	-0.113404433	-0.907767027	-0.558733859	-0.313834736	-0.049065931	11.33069356	13.34998089	8.965784285	11.10252557	10.19285907	12.22529126	0	1	1	1	0	3	11.16728822	1.0146325	0.647433725	0	0	0	0	C13H14BrNO4	2.132473338	black	0.02139867	-0.102171022	-0.183709044	-0.668733011	-1.021077498	-0.996562187	-0.665602598	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.004355623	0.104915213	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46034	1	23	2643	8.879	214.982117	-135	 Methyl 2-exo-Amino-6-endo-(methylthio)bicyclo[2.2.1]-heptane-2-endo-carboxylate	C10H17NO2S	866	916	40.80%	127572-42-3	 w9n11	222477	" 1-Hydroxy-3-(ethoxycarbonyl)-2,2,5,5-tetramethylpyrrolidine Hydrochloride"	C11H22ClNO3	859	972	31.30%		 w9n11	326015	 o-(Methylamino)phenyl 2-thienyl ketone	C12H11NOS	806	857	6.18%		 w9n11	227866	met_1001	19652	12071	17766	13145	10063	18636	14234	12159	12262	3096	12357	13693	14037	11218	11059	8219	12657	13617	14.26238852	13.55925758	14.11683128	13.68222652	13.29677285	14.18580462	13.79705352	13.56973696	13.58190669	11.59618976	13.59304091	13.74115094	13.77694701	13.45352787	13.43293332	13.00474716	13.62764787	13.73312127	met1001	11.03030303	0.087444383	0.30867778	0.06045203	0.405594254	0.395997664	0.217130428	0.290133501	13.72160133	13.97949246	13.64956572	12.97679387	13.5544694	13.4551721	0	1	1	1	1	4	13.52309871	1.014678782	0.137896733	0	0	0	0	C10H17NO2S	24.21242448	black	0.047690451	-0.026655859	0.160321497	0.283063043	0.191773987	0.451196311	0.44769694	0.384893259	0.384192563	-0.203678983	0.39233343	0.462736837	0.447013144	0.381441938	0.359537911	0.184240847	0.341828853	0.344330803
35529	1	17	5951	19.976999	84.093254	-825	" (2R,5R,6R)-2-t-butyl-5-ethyl-5,6-dimethyl-1,3-dioxan-4-one"	C12H22O3	728	819	16.20%	134528-89-5	 w9n11	220408	 (s)-3-ethyl-4-methylpentanol-1	C8H18O	711	722	8.82%	100431-87-6	 w9n11	37533	 (S)-3-Ethyl-4-methylpentanol	C8H18O	707	718	7.45%		 w9n11	37534	met_825	82067	82308	26668	65368	76654	80183	77277	81231	113196	55493	73385	88674	97488	82338	88503	28757	26943	35865	16.3245146	16.32874504	14.70282201	15.99629694	16.22607346	16.29100878	16.23775147	16.30974278	16.78846345	15.76001818	16.16319758	16.43622354	16.57293703	16.32927079	16.43343874	14.81162556	14.71762288	15.13028901	met825	15.87878788	0.014419562	0.991700256	0.551847125	1.188364184	1.218756091	1.109482065	0.685773258	16.17112639	15.78536055	16.44531923	16.1198131	16.44521552	14.88651248	1	0	1	0	1	3	15.93644418	1.014726134	0.048467697	0	0	1	1	C12H22O3	4.20950384	black	0.28438212	0.272986053	0.213048138	-0.067453127	0.325954198	-0.996562187	-0.1493949	-0.038684753	0.043171856	0.260080255	0.165180327	0.329135118	0.015541509	0.370710996	0.263581064	0.148099125	-0.088215518	-0.967098111
18419	1	24	7191	24.138	73.032982	-1230	" 9,10-Dimethylbicyclo[4.4.0]dec-5-ene-1,7-dione"	C12H16O2	571	690	47.90%		 w9n11	160572	" 1,7-dibromo-p-menth-4(8)-ene"	C10H16Br2	542	762	13.60%		 w9n11	447006	" 8-Methylspiro[4.5]dec-7-en-1,4-dione"	C11H14O2	537	709	10.90%		 w9n11	126518	met_317	10641	6809	6914	2642	3332	500	500	500	500	2746	500	2138	500	2409	500	2593	655	1717	13.37734612	12.73322722	12.75530489	11.36741475	11.70217269	8.965784285	8.965784285	8.965784285	8.965784285	11.42311591	8.965784285	11.06204614	8.965784285	11.23421868	8.965784285	11.34040649	9.355351096	10.74567432	met317	11.01298701	0.087975881	-0.537785516	-0.2206324	-0.907767027	-0.693415138	-0.485659592	-0.530894812	10.67845724	12.95529274	8.965784285	10.48364878	9.721929083	10.4804773	0	1	1	1	1	4	10.52142644	1.014924859	0.137896733	0	0	0	0	C12H16O2	3.025643467	black	0.467396085	0.461667402	0.303116543	-1.031289174	-1.021077498	-0.050562811	0.474962142	0.520101406	0.333930861	0.645464494	0.504645657	0.518792998	0.466765187	0.54370275	0.546580373	0.322037394	0.219286622	0.146035991
36497	1	25	4471	15.012	93.069717	-168	 Z-?-ocimene	C10H16	881	929	21.50%		 w9n11	45233	 .DELTA.3-Carene	C10H16	870	925	14.70%	13466-78-9	 w9n11	45154	 (+-)-trans-1-(1-Methylethenyl)-2-(2-methyl-1-propenyl)-cyclopropane	C10H16	864	902	11.60%	80082-35-5	 w9n11	44744	met_840	66777	60909	24747	62148	67443	76611	76735	82146	136439	43126	62162	76035	76173	82528	83643	27243	28692	40204	16.02706366	15.8943678	14.59496602	15.92342034	16.04138109	16.22526393	16.22759714	16.32590271	17.05789656	15.39627029	15.9237453	16.21437604	16.2169921	16.33259606	16.35195719	14.73359796	14.80836092	15.29505143	met840	16.1038961	0.013207047	0.961612151	0.475699516	1.213783298	1.177805086	1.031450342	0.702006191	16.06335512	15.50546583	16.53713214	15.84479721	16.30051511	14.9456701	1	0	1	0	1	3	15.82671608	1.014951873	0.048467697	0	0	1	1	C10H16	6.19968805	black	0.861490022	0.908905944	0.587868411	1.204024652	1.301483154	1.30361481	1.412454267	1.44877062	1.628768409	1.095805971	1.278004659	1.471705066	1.393800953	1.468393108	1.45393689	0.94713757	0.897874068	1.070413224
39683	0.875593	47	5092	17.094999	57.070133	-825	" 1-Propene, 2-methyl-, trimer (CAS)"	C12H24	728	757	17.20%	7756-94-7	 w9n11	105632	 3-Trifluoroacetoxy-6-ethyldecane	C14H25F3O2	719	760	12.50%	116436-59-0	 mainlib	25132	 3-Trifluoroacetoxy-6-ethyldecane	C14H25F3O2	719	760	12.50%	116436-59-0	 w9n11	414606	met_881	461235	436038	154621	386991	423953	444780	421313	480409	663187	261182	366950	451281	445490	468608	475965	155267	159559	258631	18.81514247	18.73409434	17.23837675	18.56194049	18.69354481	18.76273239	18.68453291	18.87390365	19.3390562	17.99469595	18.48522397	18.78366651	18.76503352	18.83802206	18.86049596	17.24439171	17.28373046	17.98053568	met881	16.03463203	0.013569286	1.688865857	1.230368716	1.894783327	1.895131696	1.762370785	1.40838698	18.67273923	18.26253785	18.96583092	18.42119548	18.82118385	17.50288595	1	0	1	0	1	3	18.39472681	1.015113702	0.048467697	0	0	1	1	C12H24	3.338411017	black	-0.570812344	-0.458900059	-0.624512988	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.511733563
45594	1	64	5092	17.094999	57.070133	-1502	" 1-Hexene, 5,5-dimethyl- (CAS)"	C8H16	548	758	20.70%	7116-86-1	 w9n11	18474	" Heptane, 2,2,6,6-tetramethyl-4-methylene-"	C12H24	547	770	19.90%	141-70-8	 w9n11	105719	" Heptane, 2,2,6,6-tetramethyl-4-methylene-"	C12H24	547	770	19.90%	141-70-8	 w9n11	105720	met_997	461235	436038	154621	386991	423953	444780	421313	480409	663187	261182	366950	451281	445490	468608	475965	155267	159559	258631	18.81514247	18.73409434	17.23837675	18.56194049	18.69354481	18.76273239	18.68453291	18.87390365	19.3390562	17.99469595	18.48522397	18.78366651	18.76503352	18.83802206	18.86049596	17.24439171	17.28373046	17.98053568	met997	16.03463203	0.013569286	1.688865857	1.230368716	1.894783327	1.895131696	1.762370785	1.40838698	18.67273923	18.26253785	18.96583092	18.42119548	18.82118385	17.50288595	1	0	1	0	1	3	18.39472681	1.015113702	0.048467697	0	0	1	1	C8H16	3.338411017	black	-1.418631617	-1.255579027	-1.266897303	-0.188093249	-0.375067713	-0.996562187	0.009616795	-0.016458014	-0.085927844	0.241932096	-0.365715855	-0.91438692	0.038484952	-0.104471665	-0.049422801	-0.937350513	-0.944790729	-0.967098111
33193	1	21	6461	21.688999	57.070053	-573	 1-(dodecycloxy)-4-methoxybutan-2-one	C17H34O3	718	896	41.90%	114250-56-5	 w9n11	427613	" 2,4,4-Trimethylpentyl 3,5,5-trimethylhexanoate"	C17H34O2	674	774	9.07%		 w9n11	382678	" Octane, 3-ethyl- (CAS)"	C10H22	662	776	6.04%	5881-17-4	 w9n11	54868	met_797	63546	62007	24640	55126	58746	68853	58561	67769	101695	42238	57588	64680	71653	67975	68761	23991	25042	36725	15.95551369	15.92014347	14.58871464	15.7504453	15.842203	16.0712319	15.83765257	16.04833786	16.63388922	15.3662539	15.8134806	15.98103206	16.12873949	16.05271663	16.06930291	14.55020567	14.61206217	15.16447487	met797	16.46753247	0.011452822	0.912711484	0.470818122	1.111774409	1.115936492	0.995952707	0.654998623	15.88796007	15.48812393	16.17329322	15.72025552	16.08358634	14.7755809	1	0	1	0	1	3	15.64816798	1.015323972	0.048467697	0	0	1	1	C17H34O3	2.631290315	black	-0.607123566	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	0.061254164	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.494717148
15855	1	8	15190	50.976002	122.083992	-714	 N-Allyl-4-methoxybenzamine	C10H13NO	552	811	45.20%		 w9n11	92696	" 5-(3',4'-Methylenedioxyphenyl)-3-[2'-(3"",4""-methylenedioxyphenyl)ethenyl]-2-isoxazoline"	C19H15NO5	547	615	36.40%		 w9n11	558411	" Chlorogenic acid [3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid]"	C16H18O9	507	507	8.44%		 w9n11	594507	met_260	500	500	500	500	500	739	500	500	500	500	500	500	500	500	500	831	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.529430554	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.698704667	8.965784285	8.965784285	met260	10.1991342	0.116512672	-0.964201031	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.881904186	9.153666374	8.965784285	8.965784285	8.965784285	8.965784285	9.210091079	1	1	1	1	0	4	9.014645643	1.015421652	0.165313791	0	0	0	0	C10H13NO	2.394930697	black	-1.418631617	-1.255579027	-1.266897303	-0.362168189	-1.021077498	-0.996562187	-0.661293145	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.770292129	-0.706562522
41286	1	11	5609	18.830002	97.10112	-234	 1-Acetyl-2-(butanoyl)ethylene	C8H12O2	830	888	73.10%		 w9n11	50444	" 5-Hydroxymethyl-1,3-imidazole"	C4H6N2O	783	924	15.30%		 w9n11	8775	 1-Acetyl-2-(propanoyl)ethylene	C7H10O2	748	790	3.83%		 w9n11	31053	met_915	72725	68264	23667	66105	68151	68683	69358	80827	115646	46542	63827	78907	81455	78146	81627	24116	27116	37097	16.15016377	16.05883733	14.53058922	16.01247178	16.05644721	16.06766544	16.08177468	16.30254968	16.81935584	15.50624559	15.96187922	16.26786567	16.31371564	16.25388441	16.31675882	14.55770301	14.72685676	15.1790149	met915	15.77489177	0.015014592	0.956720807	0.495780788	1.175731981	1.176063282	1.05056141	0.667586516	16.04552814	15.57986344	16.40122673	15.91199683	16.29478629	14.82119156	1	0	1	0	1	3	15.80181297	1.015423241	0.048467697	0	0	1	1	C8H12O2	5.156723828	black	-0.029386544	0.028103824	0.044168925	0.103932922	0.143107702	0.184944389	0.240307257	0.273388467	0.269321411	0.829946855	0.244515084	0.33623724	0.198972254	0.214001352	0.184230636	0.380786293	0.177497192	0.167265811
37438	1	30	8548	28.690998	97.101112	-285	" (1R,2S)-1-Methylcyclohexene oxide"	C7H12O	783	899	74.30%		 w9n11	18329	 4-Octen-3-one	C8H14O	729	824	14.60%	14129-48-7	 replib	14759	 4-Octen-3-one	C8H14O	729	824	14.60%	14129-48-7	 w9n11	31300	met_852	153119	149033	72274	136522	160869	132986	137864	143528	163591	99284	143263	146473	143488	140379	152006	68113	65451	92649	17.22429379	17.18527229	16.14118912	17.05877393	17.29552682	17.02091485	17.07288625	17.13097269	17.31973385	16.59927362	17.12830653	17.16027523	17.13057056	17.09896761	17.21376875	16.05564256	15.99812761	16.49948778	met852	16.91774892	0.00959033	1.257704523	0.844107998	1.393127468	1.418844148	1.348159101	1.044275504	17.12507186	16.85025173	17.17453093	16.96261846	17.14776897	16.18441932	1	0	1	0	1	3	16.86391788	1.015485961	0.048467697	0	0	1	1	C7H12O	3.384375545	black	0.661124548	0.765711641	0.665674601	1.01708239	1.077885146	1.050736743	1.181355315	1.208833527	1.239818216	0.984979752	1.160434493	1.2352728	1.130834877	1.230418579	1.26178713	0.9856604	0.968565789	1.031828029
36498	1	47	4745	15.931	97.101204	-520	" 2-Pentene, 3,4,4-trimethyl-"	C8H16	784	828	18.20%	598-96-9	 replib	5253	" 2-Pentene, 3,4,4-trimethyl-"	C8H16	784	827	18.20%	598-96-9	 w9n11	18567	" 2-Pentene, 3,4,4-trimethyl- (CAS)"	C8H16	784	827	18.20%	598-96-9	 w9n11	18569	met_841	643637	592191	255232	522237	615677	680463	571110	660492	895521	350899	478760	638664	604837	656966	665719	259590	253595	385426	19.29588774	19.17570304	17.96144969	18.99434515	19.23181415	19.37615719	19.12340912	19.33318156	19.77236774	18.42069631	18.8689431	19.28469761	19.20618687	19.32545918	19.34455382	17.98587528	17.95216678	18.55609437	met841	15.82683983	0.01471419	1.835988854	1.380895849	2.019198808	2.029171109	1.886516507	1.59129151	19.20077216	18.81101349	19.40965281	18.85811234	19.29206662	18.16471214	1	0	1	0	1	3	18.90711148	1.015531758	0.048467697	0	0	1	1	C8H16	6.095110414	black	-1.418631617	-0.847567583	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16857	1	162	11986	40.226002	179.106033	-1618	 4-Quinylidenemalononitrile	C13H7N3	461	666	38.50%		 w9n11	195572	" MIXTURE OF (E,E)-1,10-DIHYDROXY[2.2]METACYCLOPHANE AND (A,E)-1,10-DIHYDROXY[2.2]METACYCLOPHANE"	C16H16O2	443	473	19.90%	55894-62-7	 w9n11	296641	" 1,1-(Ethylenedioxy)-3-hydroxy-6-methoxyindan"	C12H14O4	417	680	5.95%		 w9n11	242563	met_287	15929	12906	9722	6762	6328	4120	2952	4908	4024	5531	2970	500	4953	2847	10391	6163	4042	6676	13.95936808	13.65575431	13.24703742	12.7232343	12.62753388	12.00842862	11.52747701	12.26091953	11.97441459	12.43332463	11.53624722	8.965784285	12.27408691	11.47522678	13.34304688	12.58941708	11.98085361	12.70476824	met287	5.142857143	0.525625688	-0.044172193	-0.039237701	-0.080154024	0.057331303	-0.353092337	0.005894873	12.4530656	13.62071994	11.92093704	10.97845204	12.36412019	12.42501297	0	1	1	1	1	4	12.26184844	1.015594481	0.558606123	0	0	0	0	C13H7N3	4.452494011	black	-0.29627189	-0.402988066	-0.46479304	-0.524194039	-0.601078012	-0.480264002	-0.395636789	-0.899620229	-0.447629247	-0.307058805	-0.89416719	-0.282382467	-0.912222436	-0.460442017	-0.914764625	-0.937350513	-0.628687202	-0.967098111
47804	1	13	5836	19.591999	344.992706	-328	" 5,5'-Bis[(trimethylsilyl)ethynyl]-2,2'-bithiazole"	C16H20N2S2Si2	832	883	38.10%		 w9n11	606718	" 2,3-Dinitro1,4-bis(trimethylsilanylethynyl)benzene"	C16H20N2O4Si2	813	813	18.50%		 w9n11	606716	 rac-1-(2-Methyl-1-naphthyl)-3-(2-pyridyl)isoquinoline	C25H18N2	809	809	15.60%		 w9n11	580021	met_1075	500	3185	4919	4408	3721	6744	5831	5121	4842	2940	5500	5908	6242	3570	4288	5537	6422	6348	8.965784285	11.63707766	12.26414934	12.10590851	11.86147468	12.71938882	12.50952761	12.32220984	12.24138736	11.52160044	12.4252159	12.52845411	12.60779264	11.80170836	12.06608919	12.43488881	12.64880695	12.63208641	met1075	9.281385281	0.158360603	-0.107298044	-0.770849662	0.043483058	-0.001541343	-0.01474873	0.046375573	12.228924	10.95567043	12.35770827	12.15842348	12.15853006	12.57192739	1	0	1	1	0	3	12.04045193	1.015653239	0.197886007	0	0	0	0	C16H20N2S2Si2	17.60885686	black	-1.418631617	-0.540909733	-0.353007637	-0.156216602	-0.210167393	0.044489863	0.080796676	0.036830296	0.012822202	-0.224911587	0.067646965	0.113018431	0.116707081	-0.090961964	-0.030369147	0.025995223	0.071680258	0.041451238
31026	1	15	1083	3.645	58.041573	-122	 AZETIDINE-D1	C3H6DN	910	936	17.00%	24847-27-6	 w9n11	657	 Propanal (CAS)	C3H6O	907	950	15.10%	123-38-6	 w9n11	670	 Pentanal	C5H10O	906	907	14.50%	110-62-3	 w9n11	5008	met_732	501175	693894	696233	759535	264638	271795	325997	170775	213900	167694	241230	203199	165785	195559	430244	386820	375780	512858	18.93495493	19.40435577	19.40921067	19.53475692	18.01366071	18.05215939	18.31449916	17.38173727	17.70657696	17.35547155	17.88004981	17.63253378	17.33895395	17.57724441	18.71479555	18.56130286	18.51952876	18.9681999	met732	10.06060606	0.12212286	1.650075415	1.501691829	1.570110638	1.626790274	1.534977206	1.734538834	18.53352567	19.24950712	17.8009378	17.62268504	17.87699797	18.68301051	0	1	1	1	0	3	18.24662769	1.015723343	0.170155758	0	0	0	0	C3H6DN	15.92361399	black	0.607640415	0.519830406	0.590216367	1.574532401	1.562493061	1.539658555	1.540331795	1.401536274	1.386032718	-0.952450498	0.341384429	-0.91438692	1.202524745	1.248798234	1.102550452	-0.937350513	-0.944790729	-0.967098111
39860	1	34	5213	17.501001	97.101219	-733	" 3-Heptene, 2,2,4,6,6-pentamethyl-"	C12H24	742	745	33.10%	123-48-8	 mainlib	26136	" 3-Heptene, 2,2,4,6,6-pentamethyl-"	C12H24	742	745	33.10%	123-48-8	 w9n11	105717	" 3-Hexene, 2,2-dimethyl-, (E)- (CAS)"	C8H16	737	873	26.70%	690-93-7	 w9n11	18509	met_889	136825	131155	45229	112585	132440	132250	130525	137932	197203	87167	110073	145609	145682	144165	144965	49622	46687	65819	17.06197233	17.00091328	15.46496048	16.7806551	17.01497939	17.0129082	16.99396663	17.07359767	17.58932197	16.41149444	16.74810111	17.15174	17.15246311	17.13736143	17.1453451	15.59869226	15.51073327	16.00621649	met889	16.1038961	0.013207047	1.204941241	0.75023291	1.405190183	1.418059709	1.294285143	0.911909129	16.9361809	16.50928203	17.21896209	16.77044518	17.14505654	15.70521401	1	0	1	0	1	3	16.66979197	1.015980339	0.048467697	0	0	1	1	C12H24	5.548323722	black	0.733321047	0.708505813	0.484511751	0.998440609	1.115196983	1.034649588	1.273432931	1.23142415	1.447575923	1.067253928	1.100669957	1.346909328	1.335558435	1.340937458	1.313300003	0.806445098	0.761603558	0.840671556
14872	1	17	9796	32.878002	104.060524	-544	 5-Methyl-2-phenyl-2-hexenal	C13H16O	652	742	37.70%	21834-92-4	 w9n11	151378	 (E)-?-ETHOXY-?-PHENYLACRYLONITRILE	C11H11NO	648	849	31.80%		 w9n11	115621	 5-Methyl-2-phenyl-2-hexenal	C13H16O	608	633	37.70%	21834-92-4	 mainlib	97290	met_248	500	500	500	2502	500	500	2307	500	1589	500	1594	500	500	500	1613	2085	500	500	8.965784285	8.965784285	8.965784285	11.28886607	8.965784285	8.965784285	11.17180229	8.965784285	10.63390341	8.965784285	10.63843591	8.965784285	8.965784285	8.965784285	10.65553072	11.02583167	8.965784285	8.965784285	met248	14.3030303	0.026428369	-0.800515062	-1.313702649	-0.544178511	-0.748992197	-0.765320964	-0.759059599	9.740144881	8.965784285	10.25716333	9.523334828	9.529033097	9.652466746	1	0	1	1	1	4	9.585556457	1.016127225	0.063663004	0	0	1	1	C13H16O	3.165050115	black	-1.418631617	-1.255579027	-0.089362381	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
39676	1	30	4579	15.374	69.069885	-709	" Cyclohexane, 1-ethyl-1,4-dimethyl-, cis-"	C10H20	760	767	17.20%	62238-30-6	 w9n11	51455	" Cyclohexane, 1-ethyl-1,4-dimethyl-, trans-"	C10H20	760	767	17.20%	62238-32-8	 w9n11	51458	" Cyclohexane, 1-ethyl-1,4-dimethyl-, cis-"	C10H20	760	767	17.20%	62238-30-6	 mainlib	36031	met_879	173972	157010	60586	144271	168321	168234	155567	190084	296262	94906	130737	171787	169366	181637	181321	62833	63125	95530	17.4084956	17.26049692	15.88669684	17.13842181	17.36085566	17.36010978	17.24717653	17.53627758	18.17651407	16.53421168	16.99630797	17.39026134	17.36978476	17.47069859	17.4681865	15.93923484	15.94592386	16.54366624	met879	16.27705628	0.012341675	1.302559635	0.844310353	1.526495981	1.501000435	1.351860404	1.032748727	17.28646241	16.85189645	17.65332272	16.97359366	17.43622328	16.14294165	1	0	1	0	1	3	17.01159555	1.016157618	0.048467697	0	0	1	1	C10H20	4.492642448	black	-0.520226613	-1.255579027	-0.477348831	-0.116722191	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.278708019	-0.944790729	-0.967098111
39867	1	40	5586	18.753	83.085617	-1032	" 3-Hexene, 2,3-dimethyl-"	C8H16	690	759	12.20%	7145-23-5	 w9n11	18510	" 3-Hexene, 2,3-dimethyl-"	C8H16	690	759	12.20%	7145-23-5	 mainlib	20794	" 3-Hexene, 2,3-dimethyl-"	C8H16	682	749	12.20%	7145-23-5	 replib	5162	met_890	334255	322640	107064	287814	309312	320346	315481	354388	498403	192362	293238	341939	357718	350589	356947	105812	105521	149338	18.35058962	18.29956579	16.70811393	18.13477724	18.23870328	18.28927145	18.2671936	18.43497023	18.92695323	17.55346431	18.16171255	18.38337945	18.44846319	18.41942121	18.44535035	16.69114373	16.68717062	17.18822179	met890	15.79220779	0.01491381	1.562956994	1.099774758	1.776264159	1.785939375	1.652043811	1.22964324	18.22091732	17.78608978	18.54303902	18.0328521	18.43774492	16.85551204	1	0	1	0	1	3	17.93104757	1.016165801	0.048467697	0	0	1	1	C8H16	4.430524023	black	0.822732597	0.894113712	0.533852421	1.146516101	1.23302179	1.235285832	1.358706383	1.362478534	1.494385631	1.167046183	1.26952422	1.446285026	1.400654049	1.43498159	1.418543488	0.904561017	0.861538299	0.96962807
37485	1	45	4881	16.386999	97.101257	-359	" 2-Pentene, 2,4,4-trimethyl-"	C8H16	831	893	21.60%	107-40-4	 w9n11	18559	" 2-Pentene, 2,4,4-trimethyl-"	C8H16	831	893	21.60%	107-40-4	 mainlib	69824	" 2-Pentene, 2,4,4-trimethyl- (CAS)"	C8H16	826	885	21.60%	107-40-4	 w9n11	18560	met_854	782000	745443	272397	616634	773215	823137	731945	778401	1.06E+06	461821	609881	827735	801446	800949	819802	288721	280479	388285	19.57680908	19.50773852	18.05535129	19.23405491	19.5605101	19.65077304	19.48137572	19.57015404	20.01563283	18.81697425	19.21816825	19.65880944	19.61224579	19.61135086	19.64491598	18.13931652	18.09753323	18.56675645	met854	15.86147186	0.014517136	1.914326549	1.445102569	2.097704414	2.123225207	1.992444861	1.6198455	19.48177935	19.04663296	19.6890542	19.23131731	19.62283754	18.26786873	1	0	1	0	1	3	19.17154215	1.016182172	0.048467697	0	0	1	1	C8H16	5.925505762	black	0.86766998	0.943436532	0.721217482	1.224020729	1.311586385	1.237506455	1.381195739	1.378486296	1.419700369	1.220499427	1.375231458	1.448746419	1.394469031	1.42400134	1.438062074	1.031452874	0.996053412	1.105320227
33173	1	20	5041	16.924	57.070011	-625	" Undecane, 3-methyl- (CAS)"	C12H26	761	939	15.70%	1002-43-3	 w9n11	110407	" Butane, 1-butoxy-2-methyl- (CAS)"	C9H20O	747	857	9.83%	62238-03-3	 w9n11	58021	" HEPTANE, 2,2,3,4,6,6-HEXAMETHYLC13H28?"	MF: 742	753	7.92%	62108-32-1		 w9n11	142742	met_796	108385	102092	39474	92431	104095	105037	99608	116160	158431	62650	86070	110251	108020	112562	113205	39815	41685	61702	16.72580558	16.63951029	15.2686151	16.49608917	16.66754125	16.68053809	16.603974	16.82575383	17.27349513	15.93502689	16.39322285	16.75043222	16.72093893	16.78036034	16.78857815	15.28102444	15.34724071	15.91302963	met796	16.27705628	0.012341675	1.115347937	0.668847658	1.315930721	1.309465269	1.177609693	0.858918945	16.61472284	16.21131033	16.90107432	16.35956065	16.76329247	15.51376493	1	0	1	0	1	3	16.34980054	1.016203396	0.048467697	0	0	1	1	C12H26	3.372134897	black	0.27726257	0.41672244	0.437507516	0.244878869	0.209333132	0.299541942	0.242120876	0.255484044	0.348805277	0.551397105	0.41544761	0.436365666	0.38870735	0.521706331	0.607875146	0.822586934	0.613038348	1.078694045
46676	1	48	13011	43.664997	260.119385	-184	" 2,2'-dimethyl-3,3'-bi-indolyl"	C18H16N2	637	722	94.80%	1089-82-3	 w9n11	353649	 Methyl 3-acetoxy-6-chloro-2-methoxypentafulvene-1-carboxylate	C11H11ClO5	423	556	0.94%		 w9n11	345491	" N,N'-Dimethyl-2,2'-biindolyl"	C18H16N2	411	742	0.63%	75833-65-7	 w9n11	353640	met_1017	17624	500	10032	9075	6760	7416	4428	5152	4398	18276	7249	4223	9222	5534	5535	14988	9786	10602	14.10525378	8.965784285	13.29232163	13.14768193	12.72280753	12.85642553	12.11243951	12.33091688	12.10263189	14.15766273	12.82356627	12.04405253	13.17086395	12.43410693	12.4343676	13.87152026	13.25650357	13.37204883	met1017	14.06060606	0.028966439	0.082545421	-0.439839455	-0.006239324	0.146789434	0.225731842	0.303113238	12.90897166	12.1211199	12.18199609	13.00842718	12.67977949	13.50002422	1	1	0	1	0	3	12.69826938	1.016592992	0.067236874	0	0	1	1	C18H16N2	5.957160263	black	0.004188967	-1.255579027	-0.068128305	0.134099092	0.031040548	0.082496623	-0.032359671	0.039259579	-0.025617879	0.525470198	0.178398981	-0.026673653	0.275784335	0.089897718	0.074686249	0.424937595	0.239397385	0.245004733
36493	1	63	3503	11.764	93.069901	-246	" ?-PINENE, (-)-"	C10H16	866	882	11.90%	80-56-8	 w9n11	45077	 cis-Ocimene	C10H16	860	877	9.33%	10/8/6874	 w9n11	44666	" 1,3,6-Octatriene, 3,7-dimethyl-, (E)- (CAS)"	C10H16	860	876	9.33%	3779-61-1	 w9n11	44648	met_838	1.01E+06	830201	347887	811053	924624	914956	902554	977300	1.51E+06	459052	671716	944287	931087	985747	971469	337746	309742	499830	19.94592386	19.66310114	18.40825924	19.62943667	19.81850728	19.80334284	19.78365373	19.89844197	20.52611712	18.80829806	19.35749187	19.84886588	19.82855645	19.91085789	19.88980843	18.36557916	18.2407075	18.93107797	met838	15.93073593	0.014130604	1.9892423	1.525613609	2.204088984	2.195433772	2.022803039	1.68736743	19.75042893	19.33909475	20.06940427	19.3382186	19.87640759	18.51245487	1	0	1	0	1	3	19.42711602	1.016642353	0.048467697	0	0	1	1	C10H16	7.91141627	black	0.214788449	0.337263102	0.343592129	0.584508599	0.539556388	0.532309138	1.023684289	0.912122457	0.911540652	-0.952450498	-0.89416719	0.024349642	0.692709181	0.777083424	0.82068338	0.446252109	0.389951142	0.380305099
39675	1	35	4537	15.233	97.101166	-394	" 3-tert-butyl-2,4,4-trimethyl-2-pentene"	C12H24	798	927	60.80%	2437-52-7	 w9n11	105702	" 4-Hydroxy-3,4-dimethyl-2-cyclohexen-1-one"	C8H12O2	768	874	16.90%		 w9n11	50487	" 3-Hexene, 2,2-dimethyl-, (E)- (CAS)"	C8H16	755	897	10.90%	690-93-7	 w9n11	18509	met_878	160561	149938	55668	136992	160177	159683	150297	171896	273986	91180	125854	167819	165803	177026	173476	57938	57634	88131	17.29276198	17.19400654	15.76456063	17.06373212	17.28930748	17.2848512	17.19745669	17.39117645	18.06374265	16.47642979	16.94139154	17.35654654	17.33911059	17.43360174	17.40437656	15.82222226	15.81463253	16.42736195	met878	16.17316017	0.012854115	1.281985219	0.816420602	1.497864788	1.488507841	1.338047362	0.99917468	17.21263027	16.75044305	17.55079193	16.92478929	17.39236296	16.02140558	1	0	1	0	1	3	16.92795856	1.016816659	0.048467697	0	0	1	1	C12H24	6.374395457	black	0.005591558	0.082346156	0.197916589	-0.051605983	-1.021077498	-0.996562187	-0.401975739	-0.211826246	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.838492502	-0.967098111
28537	1	107	12964	43.507	85.028694	-740	" N-[3-(Ethoxycarbonyl)-2-hydroxy-5-methyl-4-(methoxycarbonyl)-2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolyl]urea"	C12H16F3N3O6	528	801	64.20%		 w9n11	596858	" 1,1,3,3,5,5,7,7,9,9,11,11-dodecamethylhexasiloxane"	C12H38O5Si6	456	799	8.94%	995-82-4	 w9n11	714321	" 5,6,8,9-TETRAMETHOXY-2-METHYLPEPERO(3,4,5-JK)-9,10-DIHYDROPHENANTHRACENE"	C21H25NO4	456	641	8.94%	74199-94-3	 w9n11	597788	met_604	122867	108609	83964	8782	6809	5349	500	4870	4576	6729	4199	500	5079	500	4060	7213	5001	5320	16.90673796	16.72878413	16.35748328	13.10033382	12.73322722	12.38505349	8.965784285	12.24970606	12.15987134	12.71617641	12.03583007	8.965784285	12.31032876	8.965784285	11.98726401	12.81638371	12.28800089	12.37721053	met604	10.3030303	0.112457223	0.035541908	0.794071078	-0.307402117	-0.307398128	-0.279954349	0.025124687	12.73953818	16.66433512	11.12512056	11.23926359	11.08779235	12.49386504	0	1	1	1	1	4	12.52207533	1.017366358	0.161248187	0	0	0	0	C12H16F3N3O6	1.954368125	black	-1.418631617	-0.251180004	-1.006975295	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16582	1	57	10768	36.139	55.054398	-1103	" Cyclopentane, hexyl-"	C11H22	655	745	19.20%	4457-00-5	 replib	8452	" Cyclopentane, hexyl-"	C11H22	655	745	19.20%	4457-00-5	 w9n11	77136	 1-Tridecanol (CAS)	C13H28O	632	817	7.01%	112-70-9	 w9n11	182889	met_283	69927	73674	69388	26139	30813	13108	14763	16479	14571	8402	19316	5768	12124	10869	15369	18091	14512	15456	16.09356199	16.16886795	16.08239856	14.67391633	14.91125153	13.67815996	13.8496983	14.00834108	13.83081227	13.03651707	14.23750875	12.49385545	13.56557814	13.40793159	13.90773568	14.14298454	13.82495874	13.91587938	met283	9.783549784	0.134068155	0.50457243	0.64369172	0.474370583	0.416893367	0.293626084	0.43040356	14.42110927	16.11494284	13.89628388	13.25596042	13.6270818	13.96127422	0	1	1	1	1	4	14.17110863	1.017641572	0.181889713	0	0	0	0	C11H22	1.52340679	black	0.806355373	0.56819445	0.835448024	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
44511	1	13	6950	23.329	179.929886	-201	" 3,4,5-trichlorocyclohepta-2,4,6-trien-1-one"	C7H3Cl3O	639	725	58.30%		 w9n11	201891	 Arsenic trichloride	AsCl3	601	721	14.00%	7784-34-1	 mainlib	133603	 Arsenic trichloride	AsCl3	601	721	14.00%	7784-34-1	 w9n11	129001	met_973	500	500	500	500	500	1370	500	500	500	1123	500	500	500	4843	644	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.41996018	8.965784285	8.965784285	8.965784285	10.13314221	8.965784285	8.965784285	8.965784285	12.24168529	9.330916878	8.965784285	8.965784285	8.965784285	met973	12.81385281	0.046089081	-0.881872372	-1.313702649	-0.907767027	-0.562653998	-0.809568123	-0.949746451	9.450509582	8.965784285	8.965784285	9.354903594	10.17946215	8.965784285	1	1	1	0	1	4	9.28634372	1.017678202	0.090672529	0	0	1	1	C7H3Cl3O	7.71271319	black	1.358326367	1.472969712	1.495261752	0.662759597	0.816255782	0.489203696	0.655911947	0.848900947	0.919126153	0.815698868	0.982867473	0.513367345	0.669579501	0.888501457	1.147383407	0.827862033	0.592423983	0.786061344
39996	1	40	5338	17.921	83.085602	-1381	" 3-Decene, 2,2-dimethyl-, (E)-"	C12H24	693	716	10.70%	55499-02-0	 mainlib	35482	" 3-Decene, 2,2-dimethyl-, (E)-"	C12H24	693	716	10.70%	55499-02-0	 w9n11	105622	" 2,6,8-trimethyl-trans-4-nonene"	C12H24	685	702	7.95%		 w9n11	105739	met_894	182227	161848	59811	153149	175656	179331	159675	190997	298391	112518	145687	176803	195676	191802	192378	62986	58105	91638	17.47537721	17.30428001	15.86812322	17.22457642	17.42239333	17.45226538	17.28477892	17.54319045	18.1868445	16.77979629	17.15251262	17.43178323	17.57810729	17.54925824	17.5535843	15.94274357	15.82637469	16.48365835	met894	16.69264069	0.010481752	1.324826712	0.85267134	1.531664639	1.536227966	1.393630841	1.016573006	17.36641171	16.88259348	17.67160462	17.12136405	17.56031661	16.08425887	1	0	1	0	1	3	17.06402753	1.017720563	0.048467697	0	0	1	1	C12H24	4.636214609	black	-0.460262911	-0.391463104	-0.38691077	-0.34634711	-0.31381665	-0.30057511	-0.307236846	-0.256493368	-0.326814662	0.341605364	-0.229039211	-0.059351573	-0.310384253	-0.271645703	-0.283694111	-0.149610122	-0.944790729	-0.407319578
37216	1	18	5521	18.535	97.101135	-228	" Sulfurous acid, cyclohexylmethyl heptadecyl ester"	C24H48O3S	796	805	10.40%		 mainlib	69852	" Sulfurous acid, cyclohexylmethyl heptadecyl ester"	C24H48O3S	796	805	10.40%		 w9n11	698533	" Sulfurous acid, cyclohexylmethyl octadecyl ester"	C25H50O3S	793	800	9.22%		 mainlib	69853	met_848	73780	69537	22553	65298	68858	74112	69092	79468	110482	45293	60916	77421	77937	78103	78868	27234	27588	40909	16.17094217	16.08549321	14.46103173	15.99475118	16.07133666	16.17741954	16.07623105	16.27808642	16.75345182	15.46700048	15.89453359	16.24043732	16.25002078	16.25309034	16.26715244	14.73312127	14.75175325	15.32013065	met848	16	0.013753968	0.966611264	0.493651194	1.166844397	1.165272371	1.037959675	0.699054033	16.08116913	15.57248904	16.36925643	15.8673238	16.25675452	14.93500173	1	0	1	0	1	3	15.8001651	1.017784879	0.048467697	0	0	1	1	C24H48O3S	5.238798759	black	0.922305272	0.826336863	1.138621301	1.004967788	1.031965243	1.377603857	1.297941898	1.227484898	1.326920403	1.162817213	1.30001297	1.322704544	1.342190177	1.160141475	1.081906662	1.271751178	1.326887212	1.172818783
16031	1	41	9103	30.553001	71.048981	-937	" (4E)-5-chloro-3,4-dimethyl-2,4-heptadiene"	C9H15Cl	490	749	54.10%	105949-74-4	 w9n11	83362	 3-Chloro-4-(endo)-(hydroxy)bicyclo[3.2.1]oct-2-ene	C8H11ClO	467	715	19.70%		 w9n11	82825	" (4Z)-5-chloro-3,4-dimethyl-2,4-heptadiene"	C9H19Cl	461	705	15.50%		 w9n11	90332	met_263	6905	3360	3402	500	500	3552	500	500	500	500	500	500	500	500	2350	500	500	500	12.7534257	11.71424552	11.73216743	8.965784285	8.965784285	11.79441587	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.19844504	8.965784285	8.965784285	8.965784285	met263	8	0.238103306	-0.754805184	-0.463574648	-0.907767027	-0.697368138	-0.920334869	-0.949746451	9.908661479	12.06661288	8.965784285	8.965784285	9.710004537	8.965784285	0	1	1	1	1	4	9.734794054	1.017860411	0.268020751	0	0	0	0	C9H15Cl	2.325433793	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
46165	1	14	2790	9.372	221.084244	165	 4-[3'-(Triethylsilyl)propyl]phenol	C15H26OSi	948	948	41.00%		 w9n11	324632	 4-(3-Pyridyl)-1(2H)-phthalazinone	C13H9N3O	942	942	32.20%		 w9n11	246641	" Trisiloxane, octamethyl-"	C8H24O2Si3	887	887	6.25%	107-51-7	 replib	29915	met_1006	25763	25488	11407	20190	28282	21095	24975	24781	38762	10868	13075	23760	22704	27077	23487	11920	9630	17652	14.65301298	14.63753055	13.4776318	14.30135329	14.78759653	14.36461347	14.60819706	14.59694679	15.24235539	13.40779885	13.67452333	14.53624722	14.47065887	14.72478028	14.51957483	13.54109662	13.23332008	14.10754403	met1006	14.80519481	0.021827195	0.5218837	0.133623253	0.731508794	0.685840059	0.473009621	0.337836555	14.48452109	14.25605844	14.81583308	13.87285646	14.57167133	13.62732024	1	0	1	0	1	3	14.22874791	1.017975804	0.05633495	0	0	1	1	C15H26OSi	23.58986812	black	0.155831674	0.261821847	-0.016783762	0.455597891	0.609264748	0.500788462	0.678844736	0.671487186	0.844194461	0.312013863	0.414987712	0.692027287	0.642998584	0.745007449	0.669514145	0.33318129	0.232999015	0.44732936
41177	1	28	5702	19.142	69.069931	-520	" Cyclohexane, 3-ethyl-5-methyl-1-propyl-"	C12H24	786	788	16.50%		 mainlib	34997	" Cyclohexane, 3-ethyl-5-methyl-1-propyl-"	C12H24	786	788	16.50%		 w9n11	105721	 3-ETHYL-5-METHYL-1-PROPYL-CYCLOHEXANE	C12H24	781	783	13.30%		 w9n11	105677	met_910	320633	319234	94016	265524	295133	325317	296072	325534	449357	181348	274579	322933	335963	321272	339109	105153	99000	149406	18.29056339	18.28425479	16.52061868	18.01848274	18.17100572	18.31148669	18.17558853	18.31244871	18.77750255	17.46840131	18.06686177	18.30087535	18.35794283	18.29343572	18.37138955	16.68213048	16.5951409	17.18887856	met910	15.6017316	0.016059018	1.547888653	1.075553423	1.742367132	1.758371956	1.627251251	1.220402786	18.16699172	17.69847895	18.4218466	17.94537947	18.3409227	16.82204998	1	0	1	0	1	3	17.84573554	1.018001846	0.049175072	0	0	1	1	C12H24	3.608292289	black	0.614788655	0.634242999	0.358352433	0.972315121	-1.021077498	0.974317805	1.06633909	1.195509574	1.31282005	0.921537691	1.047474928	1.143133028	1.178951259	1.228114447	1.200072166	0.720086756	0.665186003	0.832425359
47893	1	155	12971	43.531002	251.140274	-1558	" 3-FLUORO-1,3-BIS(METHYLAMINO)-5-TRIFLUOROMETHYL-1?4,2,4,6,3?4-THIATRAZAPHOSPHORIN-1-OXIDE"	C4H8F4N5OPS	492	770	21.90%	66383-42-4	 w9n11	411192	 2-[1-(2-Methoxy-1-phenylethyl)-3-phenylaziridin-2-yl]benzothiazole	C24H22N2OS	471	688	9.30%		 w9n11	655004	" 2-[(Bis(trimethylsilyl)methylene]-4-ethoxy-5-methyl-4-cyclopentene-1,3-dione"	C15H26O3Si2	469	692	8.58%		 w9n11	491013	met_1081	62120	45627	29839	26525	19993	13808	5098	8788	7010	21429	12823	8385	11776	10347	12108	28642	20471	28967	15.92277021	15.47760018	14.86491157	14.69506513	14.28720735	13.75321675	12.31571566	13.10131915	12.77519873	14.38727691	13.64644621	13.03359507	13.52356196	13.33692491	13.56367296	14.80584462	14.32129396	14.82212266	met1081	15.34199134	0.017757222	0.455223392	0.453839946	0.146825687	0.373451668	0.418901691	0.620519997	14.24516308	15.42176065	12.73074451	13.68910606	13.47471994	14.64975374	0	1	1	1	0	3	13.99321698	1.018004873	0.050654813	0	0	1	1	C4H8F4N5OPS	5.769227963	black	0.507353699	0.486571391	0.367594748	0.565315344	0.469135595	0.331219238	0.025566987	0.254203603	0.16070647	0.590832196	0.407181525	0.258691353	0.375427541	0.348094657	0.396832807	0.684392845	0.533267023	0.643900124
16001	1	40	9209	30.908001	73.032799	-1558	 2-Cyclohexyl-2-(4-acetoxycyclohexyl)propane	C17H30O2	506	752	32.50%		 w9n11	370868	 phyllostone	C14H19NO3	480	585	9.74%	126262-24-6	 w9n11	320657	" Propane, 2-isocyano-2-methyl- (CAS)"	C5H9N	457	723	3.55%	7188-38-7	 w9n11	3862	met_262	9792	7208	4037	1966	2046	1010	500	710	1056	1708	500	1483	500	1561	864	557	1440	2112	13.25738784	12.8153833	11.97906787	10.94104761	10.99859043	9.980139578	8.965784285	9.471675214	10.04439412	10.73809226	8.965784285	10.53430288	8.965784285	10.60825482	9.754887502	9.121533517	10.4918531	11.04439412	met262	9.038961039	0.171398757	-0.549292307	-0.296067212	-0.761114664	-0.67805487	-0.601389558	-0.604338273	10.63992587	12.68394634	9.493951206	10.07939314	9.77630887	10.21926024	0	1	1	1	1	4	10.45057196	1.018119	0.201296049	0	0	0	0	C17H30O2	2.36290917	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.840236421	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.733823718	-0.944790729	-0.967098111
31794	1	36	4311	14.475	57.070126	-211	" 1-Propene, 2-methyl-, trimer (CAS)"	C12H24	848	848	45.60%	7756-94-7	 w9n11	105632	" Heptane, 2,2,6,6-tetramethyl-4-methylene-"	C12H24	806	809	10.20%	141-70-8	 w9n11	105719	" Heptane, 2,2,6,6-tetramethyl-4-methylene-"	C12H24	806	809	10.20%	141-70-8	 w9n11	105720	met_747	769710	717357	276190	667148	774655	851922	727141	826229	1.18E+06	436756	576771	796453	788719	830751	815143	291422	288109	439110	19.55395547	19.45233174	18.07530156	19.34764732	19.56319441	19.70036182	19.47187562	19.65618217	20.17035543	18.736468	19.1376391	19.6032297	19.58915187	19.6640566	19.63669365	18.15275027	18.1362552	18.74422286	met747	16.03463203	0.013569286	1.929713328	1.43989507	2.11909054	2.125293	1.972000098	1.640924113	19.53706785	19.02719626	19.76613774	19.15911227	19.62996737	18.34440944	1	0	1	0	1	3	19.18536462	1.01833185	0.048467697	0	0	1	1	C12H24	3.942668463	black	0.614547842	0.622259178	0.752764491	0.433053295	0.558134962	0.503152451	0.603642055	0.414436632	0.435826577	0.586749074	0.57178252	0.538752908	0.439392849	0.573917599	0.748985858	0.575128114	0.648997201	0.515649126
10598	1	63	10884	36.528	73.032753	-1374	" Ethane, 1,2-dibromo- (CAS)"	C2H4Br2	455	561	18.30%	106-93-4	 w9n11	144218	" 4-(Dichloromethyl)-5-hydroxy-2(3H,5H)-furanone"	C5H4Cl2O3	451	523	15.50%	125974-07-4	 w9n11	134308	" 4-(Dichloromethyl)-5-hydroxy-2(3H,5H)-furanone"	C5H4Cl2O3	449	549	15.50%	125974-07-4	 w9n11	134307	met_166	13796	19020	4716	4687	4079	500	500	500	500	3585	1961	2225	500	2521	500	3628	500	3519	13.75196241	14.21522963	12.203348	12.19444908	11.99399979	8.965784285	8.965784285	8.965784285	8.965784285	11.8077574	10.93737382	11.11958962	8.965784285	11.2997804	8.965784285	11.82495874	8.965784285	11.7809498	met166	6.528138528	0.366693416	-0.433719935	-0.104876721	-0.907767027	-0.687165138	-0.260912611	-0.426951171	11.05141105	13.39018001	8.965784285	11.28824028	9.743782991	10.85723094	0	1	0	1	1	3	10.8490437	1.018653013	0.397495663	0	0	0	0	C2H4Br2	1.999363584	black	0.332520402	0.450991087	0.446855877	0.385865354	0.48547217	0.580868461	0.71482103	0.70552941	0.677529814	0.311257411	0.520683926	0.484461357	0.611257486	0.742899243	0.717334354	0.497565858	0.50271548	0.696364599
39854	1	35	4972	16.693001	69.069954	-898	" 2,6,8-trimethyl-trans-4-nonene"	C12H24	716	724	11.20%		 w9n11	105739	 2-Fluoro-1-iodo-2-methylundecane	C12H24FI	708	880	8.33%		 w9n11	501066	 1-Heptadecanol (CAS)	C17H36O	703	818	6.71%	1454-85-9	 w9n11	342702	met_888	158771	148447	50550	136123	150422	163987	140432	177615	277167	93976	118969	149787	160831	169255	165460	56509	52519	84596	17.2765879	17.17958841	15.62542347	17.05455133	17.19865606	17.32322192	17.09951219	17.4383939	18.08039597	16.52000474	16.86022617	17.19255289	17.29518599	17.36883893	17.33612296	15.78619304	15.68055183	16.36830183	met888	16.69264069	0.010481752	1.276217722	0.800791846	1.494490301	1.471707493	1.318895797	0.978089217	17.1921431	16.69386659	17.53943402	16.8575946	17.33338263	15.94501556	1	0	1	0	1	3	16.87385868	1.018862575	0.048467697	0	0	1	1	C12H24	4.13765949	black	0.287783467	-0.106432947	0.034176612	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.379568115	-0.510023033	-0.104645873
30441	1	144	14209	47.684002	139.14743	-222	" Isodisparinol A ( 5,7-Dihydroxy-6-(2""-hydroxy-3""-methylbut-3""-enyl)-8-(3""'-methyl-1""'-oxobutyl)-4-phenyl-2H-benzopyran-2-one)"	C25H26O6	647	778	93.70%		 w9n11	705624	 5.beta-Cholest-7-en-3-one	C27H44O	490	653	2.39%		 w9n11	652130	" 4-(4'-Chlorobenzamido)-3-(4""-chlorophenyl)-1,2,5-thiadiazole"	C15H9Cl2N3OS	461	607	0.67%		 w9n11	584611	met_690	500	203854	500	2423	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	17.63717674	8.965784285	11.24257869	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met690	4.432900433	0.618306107	-0.804814766	-0.540397105	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.724715753	11.85624844	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.543877115	1.018948131	0.643228235	0	0	0	0	C25H26O6	2.918115598	black	-1.418631617	-1.255579027	0.177734073	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.391491792	-0.944790729	-0.967098111
12910	1	22	4969	16.683001	83.085564	-897	" (Z)-3-ethyl-2,2,5,5-tetramethyl-3-hexene"	C12H24	702	898	28.80%	120362-92-7	 w9n11	105705	 (trans)-1-Butyl-2-undecylcyclopropane	C18H36	673	883	8.15%		 w9n11	331408	 4-isopropyl-3-(2-propenyl)cyclohexan-1-one	C12H20O	669	787	6.88%	126377-60-4	 w9n11	132202	met_208	108560	96089	36290	95825	101890	106686	94682	122132	176352	65597	86350	101685	115527	120149	115132	36244	33989	56221	16.7281331	16.55208366	15.14728444	16.54811447	16.63665294	16.70301134	16.53080256	16.89808173	17.42809841	16.00134222	16.39790856	16.63374735	16.81787054	16.87446512	16.81292935	15.14545456	15.0527803	15.77882149	met208	16.65800866	0.010625801	1.119374953	0.650059991	1.329983654	1.329880036	1.17311983	0.806974537	16.62925959	16.1425004	16.95232757	16.34433271	16.83508833	15.32568545	1	0	1	0	1	3	16.31998689	1.018950548	0.048467697	0	0	1	1	C12H24	4.980252893	black	-0.029361895	0.109569826	-0.395494041	0.342597039	0.39479985	0.398391949	0.51024502	0.569134828	0.698439476	0.322939068	0.545121536	0.541477446	0.567284195	0.604925758	0.590922406	0.148205802	-0.944790729	0.195429103
44481	1	105	11771	39.504002	118.07766	178	" 5-t-Butyl-3,4-dimethoxybenzyl alcohol"	C13H20O3	920	933	84.60%		 w9n11	250068	 6-(Pentamethylphenyl)fulvene	C17H20	849	952	12.00%		 w9n11	251500	 1-Vinyl-8-methoxy-?-carboline	C14H12N2O	795	801	2.35%		 w9n11	250334	met_972	107560	112650	112053	101306	121374	123018	113022	100693	87567	66584	76376	56393	72508	80683	87446	95209	130517	122703	16.71478213	16.78148779	16.77382175	16.6283601	16.88909988	16.9085099	16.7862441	16.61960387	16.41809967	16.02288792	16.22083174	15.78322847	16.14585256	16.29997711	16.41610477	16.53881034	16.99387821	16.904811	met972	16.48484848	0.011375146	1.169392355	0.819509451	1.235080761	1.174095741	1.076995787	1.217771031	16.80865663	16.75669722	16.60798254	16.00898271	16.28731148	16.81249985	1	1	1	1	0	4	16.49469476	1.019034112	0.048467697	0	0	1	1	C13H20O3	2.989005013	black	2.24697443	2.303213656	2.25349718	1.827140627	1.401308546	2.068083376	1.446545204	1.923498773	2.40190121	2.975769759	2.517301812	1.725995641	1.511883248	1.34088713	2.229484906	1.544756261	1.999632592	2.037939016
39678	1	25	4659	15.643	57.070004	-625	" Cyclopropane, 1-methyl-2-(3-methylpentyl)-"	C10H20	762	766	10.00%	62238-07-7	 mainlib	2847	" Cyclopropane, 1-methyl-2-(3-methylpentyl)-"	C10H20	762	766	10.00%	62238-07-7	 w9n11	51386	" 1-Dodecanol, 2-methyl-, (S)- (CAS)"	C13H28O	748	786	6.26%	57289-26-6	 w9n11	182909	met_880	82887	79967	29038	73238	79418	90667	80968	91851	133559	50129	68441	86764	88254	90291	90648	29548	30852	44065	16.33885823	16.28711715	14.82565447	16.16030477	16.27717841	16.46828993	16.30506422	16.48700781	17.02711767	15.61335783	16.06257322	16.40480895	16.42937405	16.46229457	16.46798757	14.85077286	14.9130764	15.42734558	met880	15.44588745	0.017058262	1.028095155	0.560802974	1.233282401	1.221202729	1.083220743	0.734616587	16.30192437	15.81720995	16.60639657	16.02691333	16.45321873	15.06373161	1	0	1	0	1	3	15.99349404	1.019284737	0.049841391	0	0	1	1	C10H20	3.64827744	black	0.918664764	0.963561889	0.650704405	1.246216562	1.329881095	1.331581249	1.430862428	1.491567302	1.657058212	1.201978887	1.338532342	1.515069984	1.462051124	1.530312693	1.510637487	0.999127277	0.98164579	1.117473114
40449	1	18	5368	18.021	57.070023	-1224	" 2-t-Butyl-2-chloro-3,3-dimethylbutanal"	C10H19ClO	645	984	16.80%		 w9n11	154855	" 2,6-di-tert-butyl-1,3-cyclohexadiene"	C14H24	635	832	11.90%	87012-30-4	 w9n11	161511	" Dodecane, 3-methyl- (CAS)"	C13H28	632	925	10.50%	17312-57-1	 w9n11	142606	met_904	58511	55386	19600	50927	55312	55810	54834	65485	83797	33482	47399	58364	59419	59373	58897	18839	20140	30248	15.83642025	15.75723373	14.25856603	15.63614311	15.75530489	15.76823603	15.7427831	15.99887686	16.35461097	15.03109809	15.532569	15.83279114	15.8586367	15.85751939	15.84590653	14.20143477	14.29777606	14.88455213	met904	15.48051948	0.016831188	0.865970428	0.414808172	1.072373072	1.050650046	0.923867299	0.568134163	15.71989468	15.28407334	16.03209031	15.46548608	15.85402088	14.46125432	1	0	1	0	1	3	15.41938498	1.019489084	0.049713917	0	0	1	1	C10H19ClO	3.166862161	black	0.857196691	0.827412259	0.91596328	1.112526333	1.2371554	1.299595378	1.371897707	1.33700086	1.348781924	1.028566661	1.256009349	1.409173428	1.126845103	1.442274882	1.425189393	1.308424618	1.283648368	1.147841628
40185	1	36	4792	16.089001	57.070038	-1785	" Decane, 2,3,4-trimethyl-"	C13H28	630	732	3.68%	62238-15-7	 mainlib	8897	" Decane, 2,3,4-trimethyl-"	C13H28	630	732	3.68%	62238-15-7	 w9n11	142702	" Decane, 2,3,4-trimethyl- (CAS)"	C13H28	630	732	3.68%	62238-15-7	 w9n11	142703	met_901	70622	64682	28301	60068	67549	80069	75059	81121	115751	38250	52589	69983	67081	73007	71205	26898	27515	42700	16.10783006	15.98107667	14.78856541	15.87430901	16.04364679	16.28895617	16.19573745	16.30778782	16.82066513	15.22317213	15.68247344	16.09471689	16.03361658	16.15574718	16.11969093	14.71521128	14.74793071	15.38194845	met901	16.57142857	0.010994322	0.963149911	0.508765717	1.187165184	1.12159169	0.981163161	0.702712958	16.06897066	15.62582405	16.4413968	15.66678749	16.10301823	14.94836348	1	0	1	0	1	3	15.75707801	1.019793813	0.048467697	0	0	1	1	C13H28	3.547146153	black	-0.023732679	0.057477749	-1.266897303	0.304995087	0.384516943	0.376695548	0.49500779	0.498099231	0.688562993	-0.952450498	0.386249979	0.556976068	0.600382113	0.592103751	0.58489751	-0.937350513	0.012641363	-0.967098111
44213	1	26	5307	17.816999	55.054497	-632	" Sydnone, 3-cyclohexyl- (CAS)"	C8H12N2O2	731	907	34.00%	20600-69-5	 w9n11	102946	" 2H-1,2,3-Oxadiazin-5(6H)-one, 3-cyclohexyldihydro-"	C9H16N2O2	731	907	34.00%	69597-56-4	 w9n11	140400	 2-Ethyldimedone	C10H16O2	693	750	8.13%	2406-29-3	 w9n11	104000	met_963	145542	138229	54402	134642	152846	141439	155130	172574	224291	87524	117022	143856	143550	166102	146151	51111	50119	71959	17.15107602	17.07670079	15.73137207	17.03876899	17.22171927	17.10982045	17.24311819	17.3968556	17.77501221	16.41739105	16.83642025	17.13426587	17.1311938	17.34170992	17.15710017	15.6413462	15.61307001	16.13488752	met963	16.55411255	0.01106949	1.25717578	0.789819305	1.476067485	1.436655027	1.301349945	0.937070484	17.12343624	16.65304963	17.471662	16.79602573	17.2100013	15.79643457	1	0	1	0	1	3	16.78543464	1.020136601	0.048467697	0	0	1	1	C8H12N2O2	3.089998321	black	-0.384602456	-0.40983024	-0.362880111	-0.130343498	-0.07247936	-0.026402611	0.13618709	0.169425883	0.453778428	0.122515633	0.088673002	0.159856336	0.17132029	0.190379038	0.185311776	-0.031562982	0.134631423	-0.043636584
41361	1	26	3458	11.613	127.11161	222	 2-(1'-Aminoethylidene)-butyrolactone	C6H9NO2	865	972	87.50%		 w9n11	32458	" 2-formyl-2',5,5'-trimethylpyrrolidine-N-oxyl"	C8H14NO2	714	860	2.41%	127898-72-0	 w9n11	79392	" 2H-Azepin-2-one, hexahydro-1-methyl- (CAS)"	C7H13NO	711	980	2.13%	2556-73-2	 w9n11	32617	met_916	45120	37749	14172	35474	46518	40947	41372	45918	66624	21543	30760	48235	45386	47601	46954	17330	14041	24454	15.46147945	15.20415081	13.79075575	15.1144744	15.50550145	15.32147014	15.33636708	15.48677219	16.02375435	14.39493155	14.90876788	15.55779275	15.46995972	15.53870426	15.51896045	14.08098403	13.77735807	14.57778285	met916	14.97835498	0.020425734	0.752890388	0.287679099	0.955589193	0.952566469	0.779257696	0.480978969	15.31381533	14.81879533	15.61563121	14.95383073	15.50920814	14.14537498	1	0	1	0	1	3	15.00856808	1.020338199	0.053741495	0	0	1	1	C6H9NO2	10.94563076	black	0.637046767	0.703214541	0.418151801	1.005971981	0.704138298	1.140639247	1.138185135	1.171270411	1.296421982	0.913056068	1.057898607	1.217177221	1.192461747	1.241887214	1.219817116	0.748413187	0.747490006	0.865136139
39508	1	32	4748	15.941	69.069977	-1210	 1-DEUTERIO-TRANS-8-METHYLHYDRINDAN-2-ONE	C10H15DO	656	807	18.30%	20379-99-1	 w9n11	72257	" 1,3-Di-t-butyl-2-methyleneaziridine"	C11H21N	638	718	9.41%		 w9n11	102125	 7-DEUTERIO-TRANS-8-METHYLHYDRINDAN-2-ONE	C10H15DO	627	774	6.45%	17428-83-0	 w9n11	72259	met_875	129120	110614	47409	100372	114803	130809	101527	130171	170689	64408	83400	110120	110586	123391	124799	46809	46120	70334	16.97835296	16.75517447	15.53287334	16.61499734	16.80880082	16.99710228	16.63150392	16.99004855	17.38101056	15.97495227	16.34775976	16.74871699	16.75480923	16.91287764	16.92924685	15.51449832	15.49310489	16.10193465	met875	16.5021645	0.011297979	1.168845695	0.726874021	1.343753783	1.338663545	1.177019885	0.91127095	16.80696681	16.42213359	17.00085434	16.35714301	16.86564457	15.70317929	1	0	1	0	1	3	16.46979096	1.020472382	0.048467697	0	0	1	1	C10H15DO	4.33285095	black	-0.836063023	-0.720312478	-0.801199191	-1.031289174	-1.021077498	-0.996562187	-0.537169149	-0.899620229	-0.894633495	-0.781577643	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.764887802	-0.944790729	-0.557628081
24014	1	71	13009	43.658001	237.145523	-1296	" 5-(2-Furyl)-3-(3-(phenylsydnon-4-yl)-1H-[1,2,4]triazole"	C14H9N5O3	600	814	30.50%		 w9n11	450667	" Botry-1(10),5(9)-dien-15-ol"	C15H24O2	591	903	22.10%		 w9n11	284587	" (2S / 2R)-2-Phenyl-2'-(p-methoxyphenyl)-(octahydro)-pyrano[2,3-c]quinoline"	C19H21NO2	585	783	17.40%		 w9n11	451973	met_461	40437	36905	22713	17365	18019	7393	7782	4854	4660	14000	5985	2708	7336	10716	8687	16281	13584	18339	15.30338835	15.17152867	14.47123065	14.08389479	14.13723133	12.8519442	12.92592526	12.24495839	12.18611424	13.77313921	12.54713553	11.40301202	12.84077792	13.38747887	13.08464232	13.99090169	13.72962074	14.16262735	met461	10.5974026	0.101645063	0.30112925	0.33302834	0.070747389	0.268422041	0.102006057	0.430181055	13.69102344	14.98204922	12.45233263	12.57442892	13.1042997	13.96104993	0	1	1	1	0	3	13.41483208	1.020588506	0.15031821	0	0	0	0	C14H9N5O3	5.431891465	black	-0.587806431	-0.774035197	-0.613604046	-0.652738764	-0.611497258	1.620865454	-0.766208438	-0.899620229	-0.733645815	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
26931	1	270	13009	43.658001	237.145523	-566	" 2-[(Z)-4-Chloro-2,3-dimethyl-2-butenyl]-4-methyl-2H-1,4-benzothiazin-3(4H)-one"	C15H18ClNOS	486	759	82.20%		 w9n11	450938	 2-(p-Methoxyphenyl)-4-(p-chlorophenyl)pyridine	C18H14ClNO	388	554	6.33%		 w9n11	451537	" 9,10-epoxy-7,8,9,10-tetrahydro-6-hydroxy-4-methoxy-5,12-naphthacenedione"	C19H14O5	355	448	1.65%	84810-72-0	 w9n11	522888	met_552	40437	36905	22713	17365	18019	7393	7782	4854	4660	14000	5985	2708	7336	10716	8687	16281	13584	18339	15.30338835	15.17152867	14.47123065	14.08389479	14.13723133	12.8519442	12.92592526	12.24495839	12.18611424	13.77313921	12.54713553	11.40301202	12.84077792	13.38747887	13.08464232	13.99090169	13.72962074	14.16262735	met552	10.5974026	0.101645063	0.30112925	0.33302834	0.070747389	0.268422041	0.102006057	0.430181055	13.69102344	14.98204922	12.45233263	12.57442892	13.1042997	13.96104993	0	1	1	1	0	3	13.41483208	1.020588506	0.15031821	0	0	0	0	C15H18ClNOS	5.431891465	black	1.213804172	1.141820884	1.597068928	1.674295622	1.560885173	1.760810287	2.024460411	1.964193564	1.988629031	0.969421917	1.962477573	1.954576034	1.966255037	1.964119426	1.904603194	1.035351117	1.557692363	1.603682287
36496	1	40	4070	13.666	93.069801	-407	 Sabinene	C10H16	817	853	16.70%	3387-41-5	 w9n11	45063	 .DELTA.3-Carene	C10H16	810	857	12.80%	13466-78-9	 w9n11	45155	 ?-Terpinene	C10H16	799	851	8.76%	99-84-3	 w9n11	44943	met_839	150768	136279	51773	129898	156896	156877	148755	170911	276017	73285	112425	154783	143253	156325	157984	55186	51148	84848	17.20197073	17.05620374	15.6599123	16.98701969	17.25944905	17.25927433	17.18257864	17.38288573	18.0743976	16.16123032	16.77860336	17.2398875	17.12820583	17.25418899	17.26941893	15.7520147	15.64239021	16.37259303	met839	15.74025974	0.01521812	1.269707539	0.786088126	1.496664432	1.438710317	1.281838565	0.971808287	17.16858102	16.63936226	17.54662065	16.72657373	17.21727125	15.92233265	1	0	1	0	1	3	16.81043211	1.021305158	0.048467697	0	0	1	1	C10H16	6.81031765	black	-0.408583452	-0.185335326	-0.070927284	-1.031289174	-1.021077498	-0.996562187	-0.450341443	-0.899620229	-0.894633495	0.739159698	0.513021337	0.647121069	1.091333677	-0.902007961	0.510380308	0.606294022	0.383713853	1.210743967
7813	0.99891	76	8475	28.445999	121.064896	-157	 (Z)-1-(METHOXYPHENYL)-2-METHOXYETHYLENE	C10H12O2	863	895	46.30%	64304-84-3	 w9n11	94322	 4-(3'-Methyl-2'-thienyl)-3-butyn-2-one	C9H8OS	822	852	10.60%		 w9n11	93809	 (E)-1-(P-METHOXYPHENYL)-2-METHOXYETHYLENE	C10H12O2	822	852	10.60%	64304-83-2	 w9n11	94323	met_115	171399	67864	65023	127717	154219	124885	129285	159313	173991	68558	128871	143739	116207	193636	151556	24833	53828	137968	17.38699917	16.05035885	15.9886625	16.96259104	17.23462099	16.93024068	16.98019537	17.28150447	17.40865316	16.0650374	16.97556812	17.13309203	16.82633745	17.56298767	17.20949144	14.59997094	15.7160692	17.07397416	met115	13.73160173	0.032782323	1.234701843	0.743825152	1.406533722	1.434022121	1.280699035	0.936261775	17.04248424	16.47534017	17.223451	16.72456585	17.19960552	15.79667144	1	0	1	0	1	3	16.6839268	1.02149119	0.072670834	0	0	1	1	C10H12O2	4.255955152	black	-0.247108718	-0.067247679	-0.025856902	-0.030179644	-0.040283666	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.113189582	0.124135872	-0.912222436	0.150785484	-0.914764625	0.115320012	-0.264427005	0.001909201
11793	1	124	1564	5.258	61.011158	-275	 Methanesulphinic acid methyl ester	C2H6O2S	802	802	63.50%		 w9n11	7445	 (+-)-hirsutene	C15H24	774	875	18.30%	59433-37-3	 w9n11	193929	" Disulfide, dimethyl (CAS)"	C2H6S2	767	769	14.10%	624-92-0	 w9n11	7462	met_198	6.07E+06	5.54E+06	5.51E+06	2.20E+06	6.38E+06	2.88E+06	2.06E+06	2.57E+06	6.20E+06	2.29E+06	6.38E+06	500	6.36E+06	6.34E+06	1.82E+06	6.34E+06	6.35E+06	6.38E+06	22.53326509	22.40145455	22.39362089	21.06907209	22.60512499	21.45763738	20.97421291	21.29333693	22.56383678	21.12691617	22.60512499	8.965784285	22.60059533	22.59605141	20.79550702	22.59605141	22.59832516	22.60512499	met198	11.6017316	0.071466766	2.53603202	2.376657963	2.635077678	2.798582827	1.497628213	2.816735198	21.71061149	22.44278017	21.61046221	17.56594182	21.99738459	22.59983385	0	1	1	0	0	2	21.24328053	1.021999002	0.124349879	0	0	0	0	C2H6O2S	11.60349144	black	-0.579023752	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	2.776204674	2.889126272	-0.912222436	-0.902007961	2.858898863	2.702249112	2.684034336	2.218212632
13986	0.854038	197	1564	5.258	61.011158	155	" exo-(c-4a,c-8a)-1,4,4a,5,8,8a-Hexahydro-10,10-dimethyl-r-1,c-4:t-5,t-8-dimethanophthalazine"	C12H16N2	926	938	39.90%	89703-41-3	 w9n11	151255	 3?-HYDROXY-MENTHOL	C10H20O2	921	933	32.10%		 w9n11	114147	 Methanesulphinic acid methyl ester	C2H6O2S	886	886	8.07%		 w9n11	7445	met_236	6.07E+06	5.54E+06	5.51E+06	2.20E+06	6.38E+06	2.88E+06	2.06E+06	2.57E+06	6.20E+06	2.29E+06	6.38E+06	500	6.36E+06	6.34E+06	1.82E+06	6.34E+06	6.35E+06	6.38E+06	22.53326509	22.40145455	22.39362089	21.06907209	22.60512499	21.45763738	20.97421291	21.29333693	22.56383678	21.12691617	22.60512499	8.965784285	22.60059533	22.59605141	20.79550702	22.59605141	22.59832516	22.60512499	met236	11.6017316	0.071466766	2.53603202	2.376657963	2.635077678	2.798582827	1.497628213	2.816735198	21.71061149	22.44278017	21.61046221	17.56594182	21.99738459	22.59983385	0	1	1	0	0	2	21.24328053	1.021999002	0.124349879	0	0	0	0	C12H16N2	11.60349144	black	0.017581863	0.153941105	0.143150522	0.269786341	0.250243784	0.19037879	0.288373755	0.33930454	0.347985354	0.364578683	0.361124742	0.309581156	0.404897989	0.407419242	0.406739497	0.386004707	0.357406522	0.342431851
31273	1	41	5839	19.601999	55.054428	-1032	 1-Dodecanol (CAS)	C12H26O	683	938	16.00%	112-53-8	 w9n11	147031	 1-Hexadecene (CAS)	C16H32	668	919	9.67%	629-73-2	 w9n11	251394	 1-Tetradecanol (CAS)	C14H30O	667	918	9.29%	112-72-1	 w9n11	221702	met_741	56716	53485	19525	41206	46239	49364	46091	51963	65044	26739	38161	38813	53407	50117	43893	15205	14154	20957	15.79146817	15.70684672	14.25303493	15.3305668	15.49682258	15.59117168	15.49219745	15.6651971	15.98912836	14.70665789	15.21981136	15.24425233	15.70474123	15.61301244	15.42170326	13.8922582	13.7889222	14.35514459	met741	16.55411255	0.01106949	0.797087056	0.405655664	0.9837874	0.972512307	0.807522833	0.444158639	15.47285369	15.25044994	15.71550764	15.05690719	15.57981897	14.01210833	1	0	1	0	1	3	15.12295841	1.023136695	0.048467697	0	0	1	1	C12H26O	2.808612938	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22101	1	47	11665	39.148998	118.077293	-1008	" 2,3,3a,8a-Tetrahydro-4,6-dimethoxy[3a,8a-(13)C2]furo[2,3-b]benzofuran"	C12H14O4	621	861	71.30%		 w9n11	242610	" 5-t-Butyl-3,4-dimethoxybenzyl alcohol"	C13H20O3	587	673	18.30%		 w9n11	250068	 6-(Pentamethylphenyl)fulvene	C17H20	551	715	4.51%		 w9n11	251500	met_421	19751	21266	20976	19882	23956	23713	22757	19762	16221	13971	14733	11260	13920	14972	16176	19180	26057	24390	14.26963808	14.37626108	14.35645197	14.27917527	14.54809942	14.53339057	14.47402276	14.27044134	13.98557514	13.77014767	13.84676361	13.45891921	13.76487159	13.86997933	13.98156728	14.2273151	14.66938337	14.57400214	met421	17.07359307	0.00901655	0.513070558	0.156111376	0.572341283	0.486728737	0.419793953	0.576240163	14.45355509	14.33411704	14.24334642	13.69194349	13.8721394	14.49023354	1	1	1	1	0	4	14.12635598	1.023162315	0.048467697	0	0	1	1	C12H14O4	3.016100003	black	-1.418631617	-1.255579027	-1.266897303	0.229417093	0.583595854	0.954187498	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28895	1	20	12815	43.007	250.06366	-154	" (RS,RS)-4-Amino-3,5-bis(1-hydroxy-1-phenylmethyl)-1,2,4-triazole"	C16H16N4O2	675	714	94.80%		 w9n11	453697	" 7-Hydroxy-5-(methylthio)-3-tert-butyl-1,2,3,4-tetrahydronaphthalene"	C15H22OS	440	709	0.94%		 w9n11	324077	" 3-[1',1'-dimethyl-3'-(phenylsulfinyl)prop-2'-enyl]cyclopent-1'-enyl 2,2-dimethylpropionate"	C21H28O3S	433	481	0.72%	125211-99-6	 w9n11	607854	met_616	16843	8466	7705	3763	3490	2782	2428	500	2173	7013	2709	1917	3576	2798	3366	4233	500	500	14.03986151	13.04746477	12.91157924	11.87766757	11.76901132	11.4419067	11.24555271	8.965784285	11.08547246	12.77581601	11.40354468	10.90463462	11.80413102	11.45018025	11.71681946	12.04746477	8.965784285	8.965784285	met616	11.15151515	0.083805041	-0.255232912	-0.117038523	-0.495472975	-0.143946218	-0.146517042	-0.664492842	11.6961952	13.33296851	10.43226982	11.6946651	11.65704358	9.993011114	0	1	1	1	1	4	11.42199162	1.024006634	0.137896733	0	0	0	0	C16H16N4O2	5.814487409	black	-0.940813755	-1.213218044	-0.427173531	1.475263018	1.494847064	1.742743903	0.222317054	-0.221564994	-0.512430624	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
18756	1	55	11958	40.132	119.050743	-1275	 Ethyl 2-fluoro-3-oxo-3-(p-tolyl)propionate	C12H13FO3	519	797	47.40%		 w9n11	248833	 Dimethyl-dimethylphosphinomethyl-dimethylphosphinogermane	C7H20GeP2	485	755	12.10%	63224-00-0	 w9n11	293571	 2-(2(Z)-penten-1-yl)-4-ethoxy-2-cyclopenten-1-one	C12H18O2	471	586	7.60%	110901-08-1	 w9n11	166257	met_320	73878	48521	47076	23919	21204	29741	23172	20342	500	20811	15603	13586	22462	19329	17851	26329	25000	22966	16.17285719	15.56632166	15.52270412	14.54586945	14.37204883	14.86016554	14.50009495	14.31217391	8.965784285	14.34505867	13.92953582	13.72983314	14.45519877	14.23847938	14.12371727	14.68436511	14.60964047	14.48721198	met320	11.13419913	0.084316347	0.551620476	0.545582523	0.115146926	0.600384193	0.508058443	0.605092306	14.59269461	15.75396099	12.59268438	14.00147588	14.27246514	14.59373919	0	1	1	1	0	3	14.24286512	1.024561736	0.137896733	0	0	0	0	C12H13FO3	2.966479194	black	1.004762648	1.062964354	1.112916189	0.599263061	0.604884112	0.508081139	0.639886454	0.504224555	0.591034423	0.760320189	0.679617122	0.405812185	0.492855739	0.687758722	0.810672033	0.669836483	0.652112027	0.55313362
18957	0.997	161	11958	40.132	119.050743	-1275	 Ethyl 2-fluoro-3-oxo-3-(p-tolyl)propionate	C12H13FO3	527	753	62.80%		 w9n11	248833	" dimethyl 3a,b-dihydro-1,6-dimethylindole-4,5-dicarboxylate"	C14H17NO4	504	729	22.90%	90846-15-4	 w9n11	360720	" 1-Fluoro-4-phenyl-1,2-dihydronaphthalene"	C16H13F	474	650	6.37%		 w9n11	251210	met_326	73878	48521	47076	23919	21204	29741	23172	20342	500	20811	15603	13586	22462	19329	17851	26329	25000	22966	16.17285719	15.56632166	15.52270412	14.54586945	14.37204883	14.86016554	14.50009495	14.31217391	8.965784285	14.34505867	13.92953582	13.72983314	14.45519877	14.23847938	14.12371727	14.68436511	14.60964047	14.48721198	met326	11.13419913	0.084316347	0.551620476	0.545582523	0.115146926	0.600384193	0.508058443	0.605092306	14.59269461	15.75396099	12.59268438	14.00147588	14.27246514	14.59373919	0	1	1	1	0	3	14.24286512	1.024561736	0.137896733	0	0	0	0	C12H13FO3	2.966479194	black	-0.379417325	-0.376929841	-0.474365326	-0.398300742	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.151669099	-0.89416719	-0.91438692	-0.646768632	-0.80079957	-0.914764625	-0.21832467	-0.280014553	-0.310822855
21911	1	37	11958	40.132	119.050743	-1132	" 5-(1,1-Dimethylheptyl)-1,3-dimethoxybenzene"	C17H28O2	444	603	32.90%		 w9n11	365147	" 5-t-Butoxy-5H-dibenzo[a,c]cycloheptene"	C19H20O	439	658	26.50%	80311-67-7	 w9n11	365492	" N-(6-ACETYL-1,3-BENZODIOXOL-5-YL)-2-[(5-ETHOXY-1H-BENZIMIDAZOL-2-YL)SULFANYL]ACETAMIDE"	C20H19N3O5S	398	438	6.05%		 w9n11	693976	met_411	73878	48521	47076	23919	21204	29741	23172	20342	500	20811	15603	13586	22462	19329	17851	26329	25000	22966	16.17285719	15.56632166	15.52270412	14.54586945	14.37204883	14.86016554	14.50009495	14.31217391	8.965784285	14.34505867	13.92953582	13.72983314	14.45519877	14.23847938	14.12371727	14.68436511	14.60964047	14.48721198	met411	11.13419913	0.084316347	0.551620476	0.545582523	0.115146926	0.600384193	0.508058443	0.605092306	14.59269461	15.75396099	12.59268438	14.00147588	14.27246514	14.59373919	0	1	1	1	0	3	14.24286512	1.024561736	0.137896733	0	0	0	0	C17H28O2	2.966479194	black	0.206039532	0.332147799	0.422904362	0.615266043	0.357922306	0.19788931	0.523306786	0.15079509	0.251507682	0.442617047	0.51150486	0.376739554	0.079827213	0.169707455	0.624724052	0.589066855	0.558421579	0.593541557
33329	1	11	3613	12.133	55.054394	-394	" (5Z)-Octa-1,5-dien-3-ol"	C8H14O	799	912	39.00%	50306-18-8	 w9n11	31374	 4-Octen-3-one (CAS)	C8H14O	794	805	31.40%	14129-48-7	 w9n11	31304	 1-Hepten-3-one	C7H12O	777	786	17.20%	2918-13-0	 replib	5046	met_799	45526	39369	16128	45963	41668	45221	46644	46131	78625	27912	34171	50247	52032	50878	47832	13570	13808	17411	15.47440309	15.26477245	13.97727992	15.48818535	15.34665223	15.46470528	15.50940389	15.49344895	16.26270049	14.76859788	15.06048485	15.61674984	15.66711154	15.63475434	15.5456885	13.7281331	13.75321675	14.08771145	met799	15.03030303	0.020022331	0.786018857	0.311504845	0.994712092	0.982830663	0.834441479	0.401159357	15.43318095	14.90548515	15.75518444	15.14861086	15.61585146	13.85635377	1	0	1	0	1	3	15.05629714	1.02503164	0.053590633	0	0	1	1	C8H14O	4.537574714	black	0.516418468	0.60496801	0.291067888	0.859422893	0.904597098	0.97411446	1.029196948	1.076428667	1.229697611	0.869507897	1.00967482	1.108675405	1.111434655	1.124783996	1.111590825	0.613403723	0.613515633	0.738076514
28747	1	25	12343	41.422997	165.091141	-429	 2-[2'-(p-Methoxyphenyl)ethenyl]-benzimidazole	C16H14N2O	712	906	75.50%		 w9n11	324824	" 1,10-diethylpyrido1"",2"":1',2']imidazo[4',5':4,5]imidazo[1,2-a]pyridine"	C16H16N4	652	777	13.40%	115526-87-9	 w9n11	364462	" 1,3-diethyl-2-phenyl-6-hydroxyindene"	C19H20O	610	716	3.00%	119392-10-8	 w9n11	365500	met_611	107595	54689	69022	39946	28534	37165	28920	29468	25293	38288	26356	19069	29187	25333	29032	500	38010	39070	16.71525151	15.73896306	16.07476866	15.28576343	14.80039438	15.18165699	14.81977993	14.84686153	14.62645054	15.22460468	14.68584381	14.21894157	14.83303831	14.62873031	14.82535634	8.965784285	15.2140914	15.25377364	met611	8.796536797	0.185348175	0.690056611	0.662018484	0.717973318	0.739885566	0.708623405	0.201653165	15.0892716	16.17632774	14.764364	14.70979669	14.76237499	13.14454977	0	1	1	1	1	4	14.71148264	1.02567987	0.213969565	0	0	0	0	C16H14N2O	3.985494845	black	0.375350556	0.223400198	0.239946597	-1.031289174	0.106737626	-0.996562187	-0.929047357	-0.899620229	-0.894633495	0.377215918	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.225474963	-0.944790729	-0.967098111
16397	1	135	11929	40.034	73.030594	-573	 Pentadecanoic acid	C15H30O2	719	794	59.50%	1002-84-2	 replib	9627	 Pentadecanoic acid	C15H30O2	719	794	59.50%	1002-84-2	 w9n11	302046	 Pentadecanoic acid	C15H30O2	712	772	59.50%	1002-84-2	 mainlib	40629	met_271	464128	464197	425718	166355	107548	65700	68037	42423	33426	49736	32784	38093	45679	50015	38853	78225	63268	119031	18.82416321	18.82437767	18.69953857	17.3439057	16.71462117	16.00360575	16.05403191	15.37255903	15.0286831	15.60200286	15.00070427	15.21723829	15.47924345	15.61007322	15.24573838	16.25534213	15.94918837	16.86097783	met271	14.97835498	0.020425734	1.135915864	1.374202284	0.921247396	0.934264493	0.869576521	1.09140532	16.68737754	18.78269315	15.48509135	15.27331514	15.44501835	16.35516944	0	1	1	1	1	4	16.26825749	1.025763058	0.053741495	0	0	1	1	C15H30O2	1.824214268	black	-0.151859379	-0.135960238	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.170281178	-0.899620229	-0.894633495	0.131586184	-0.89416719	-0.91438692	-0.912222436	-0.070886357	-0.914764625	-0.937350513	-0.067458863	-0.967098111
31943	0.887359	166	11929	40.034	73.030594	-343	 Pentadecanoic acid	C15H30O2	770	799	58.10%	1002-84-2	 replib	9627	 Pentadecanoic acid	C15H30O2	770	798	58.10%	1002-84-2	 w9n11	302046	 Pentadecanoic acid	C15H30O2	758	780	58.10%	1002-84-2	 mainlib	40629	met_756	464128	464197	425718	166355	107548	65700	68037	42423	33426	49736	32784	38093	45679	50015	38853	78225	63268	119031	18.82416321	18.82437767	18.69953857	17.3439057	16.71462117	16.00360575	16.05403191	15.37255903	15.0286831	15.60200286	15.00070427	15.21723829	15.47924345	15.61007322	15.24573838	16.25534213	15.94918837	16.86097783	met756	14.97835498	0.020425734	1.135915864	1.374202284	0.921247396	0.934264493	0.869576521	1.09140532	16.68737754	18.78269315	15.48509135	15.27331514	15.44501835	16.35516944	0	1	1	1	1	4	16.26825749	1.025763058	0.053741495	0	0	1	1	C15H30O2	1.824214268	black	0.677953959	0.799337156	0.860415143	0.499793036	0.532622212	0.470231636	0.650709736	0.616504732	0.573461428	0.663131483	0.539695799	0.557484488	-0.912222436	0.70274825	0.674633701	0.634481335	0.635055126	0.645295131
25640	0.906157	210	12952	43.466999	237.148941	-632	" Benzoic acid, 4-cyano-, 4-methylphenyl ester (CAS)"	C15H11NO2	737	923	53.40%	32792-63-5	 w9n11	286726	" 6,7-(Methylenedioxy-4-(nitromethyl)-3,4-dihydro-1H-2-benzopyran"	C11H11NO5	718	790	25.90%		 w9n11	285806	" 2-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolone"	C16H15NO	685	792	6.78%		 w9n11	287071	met_502	335258	222707	159291	100620	89885	53281	34282	28631	23971	60693	35089	21102	39539	41976	42150	72692	64256	86837	18.35491223	17.76478738	17.28130523	16.61855757	16.45579276	15.70133354	15.06516366	14.80529044	14.54900247	15.88924251	15.09873121	14.36509212	15.27098876	15.35727707	15.36324501	16.14950898	15.97154355	16.40602226	met502	16.27705628	0.012341675	1.016431594	1.105421396	0.730263859	0.901726946	0.824002265	1.041948195	16.25856129	17.80033495	14.80648552	15.11768862	15.33050362	16.1756916	0	1	1	1	1	4	15.84614086	1.026026553	0.048467697	0	0	1	1	C15H11NO2	5.455838831	black	-1.418631617	-1.255579027	-1.266897303	0.270859717	0.347708599	0.488284963	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29250	0.999909	98	12952	43.466999	237.148941	-623	" Methylphosphonic acid, didecyl ester"	C21H45O3P	750	907	24.30%	59651-63-7	 mainlib	70639	" Methylphosphonic acid, didecyl ester"	C21H45O3P	750	907	24.30%	59651-63-7	 w9n11	637940	" Methylphosphonic acid, didecyl ester"	C21H45O3P	750	907	24.30%	59651-63-7	 w9n11	637941	met_624	335258	222707	159291	100620	89885	53281	34282	28631	23971	60693	35089	21102	39539	41976	42150	72692	64256	86837	18.35491223	17.76478738	17.28130523	16.61855757	16.45579276	15.70133354	15.06516366	14.80529044	14.54900247	15.88924251	15.09873121	14.36509212	15.27098876	15.35727707	15.36324501	16.14950898	15.97154355	16.40602226	met624	16.27705628	0.012341675	1.016431594	1.105421396	0.730263859	0.901726946	0.824002265	1.041948195	16.25856129	17.80033495	14.80648552	15.11768862	15.33050362	16.1756916	0	1	1	1	1	4	15.84614086	1.026026553	0.048467697	0	0	1	1	C21H45O3P	5.455838831	black	-1.080450449	-0.734256582	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13751	1	106	11076	37.172997	121.064484	-740	 17-Acetoxy-16?-ent-kauran-19-ioc acid	C22H34O4	518	956	48.30%		 w9n11	612186	" 2-Ethyl-4-(2,2,4-trimethylcyclopent-3-en-1-yl)butanol"	C14H26O	446	773	6.72%	126003-81-4	 w9n11	210824	 Adduct of 3-chloro-1-cyclopentene and propene (2:1)	C11H19Cl	445	645	6.46%	92639-36-6	 w9n11	146283	met_230	12838	5844	8225	12332	10246	10528	7684	6949	6001	13904	8551	6491	9638	7732	7035	12036	10315	11233	13.64813285	12.51274046	13.00579996	13.59011917	13.32277318	13.36194377	12.9076418	12.76258967	12.55098721	13.76321237	13.06187743	12.66422504	13.23451809	12.91662592	12.78033471	13.55506839	13.3324562	13.45545566	met230	15.67099567	0.015633147	0.226383647	-0.192171616	0.150844939	0.231679386	0.270004633	0.28845646	13.42494537	13.05555776	12.74040623	13.16310495	12.97715957	13.44766008	1	1	1	1	0	4	13.07677772	1.026624882	0.048467697	0	0	1	1	C22H34O4	3.256785672	black	-0.354233319	-0.176089426	-0.455339642	0.146745718	0.126041041	-0.26754365	-0.015978297	-0.168601455	-0.894633495	-0.403331613	-0.016245101	0.146623076	-0.228813804	-0.085109435	0.047406411	-0.937350513	-0.944790729	-0.507223679
32633	1	29	9089	30.506001	67.054214	-359	 (2)-7-DODECENOL	C12H24O	840	872	10.50%	16695-40-2	 w9n11	142216	 6-Dodecenol	C12H24O	840	871	10.50%	52957-14-9	 w9n11	142283	 8-Dodecenol	C12H24O	836	868	8.89%	42513-42-8	 w9n11	142277	met_789	26789	27345	33209	24831	43558	26825	21384	16984	19203	24390	24589	19917	18358	21777	24406	25868	31997	22273	14.70935311	14.73898944	15.01928666	14.59985474	15.41065009	14.71129055	14.38424412	14.05188866	14.22904409	14.57400214	14.58572544	14.28171274	14.16412127	14.4105176	14.57494824	14.6588809	14.96564903	14.44300827	met789	11.2034632	0.082288057	0.639821975	0.290254273	0.565970896	0.632279315	0.643645348	0.631431492	14.90726513	14.82254307	14.22172562	14.48048011	14.38319571	14.6891794	1	1	1	1	1	5	14.51942478	1.026711826	0.136810205	0	0	0	0	C12H24O	2.198066341	black	0.164283649	0.250356277	0.307966777	0.861945685	0.835646371	0.837323148	0.832715112	0.786059474	0.816952387	0.296770465	0.503343319	0.514254178	0.43409249	0.408901605	0.435073393	0.578184737	0.534626221	0.533288855
21028	0.986659	243	12899	43.289001	237.149048	233	" 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline"	C17H17NO2	897	965	52.70%		 w9n11	373226	" 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine"	C13H7N5S	892	958	42.50%		 w9n11	366065	" 12b?-Methyl-3a?,5,6,6a?,7,9,10,11,12,12a?,12b,12c?-dodecahydro-2H,4H-[1,3]benzodioxino[4,4a,5-ab]quinolizin-2-one"	C15H23NO3	809	865	4.16%	82741-90-0	 w9n11	366761	met_383	343025	261422	193643	118156	103147	60340	38683	32902	26623	65954	42023	24671	45696	46360	49380	81773	73300	96889	18.3879542	17.99602103	17.56303982	16.85033337	16.65434234	15.88082708	15.23941206	15.00588766	14.70038553	16.00917254	15.35889154	14.59052857	15.47978026	15.50059295	15.59163922	16.31933695	16.16152558	16.56404526	met383	16.36363636	0.011929713	1.073089575	1.1551121	0.779450595	0.956768942	0.881163041	1.08963579	16.46183426	17.98233835	14.98189509	15.31953088	15.52400414	16.3483026	0	1	1	1	1	4	16.03121421	1.026861349	0.048467697	0	0	1	1	C17H17NO2	5.478274909	black	0.198532132	-1.255579027	0.171306597	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.03282711	-0.912222436	-0.902007961	-0.914764625	-0.092429748	-0.944790729	-0.967098111
26154	1	50	12899	43.289001	237.149048	-109	" 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline"	C17H17NO2	843	957	51.50%		 w9n11	373226	" 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine"	C13H7N5S	833	945	36.40%		 w9n11	366065	" 4-Oxo-3-methyl-6,7-dihydroindolo[2,3-a]quinolizine"	C16H14N2O	799	830	9.32%		 w9n11	324802	met_539	343025	261422	193643	118156	103147	60340	38683	32902	26623	65954	42023	24671	45696	46360	49380	81773	73300	96889	18.3879542	17.99602103	17.56303982	16.85033337	16.65434234	15.88082708	15.23941206	15.00588766	14.70038553	16.00917254	15.35889154	14.59052857	15.47978026	15.50059295	15.59163922	16.31933695	16.16152558	16.56404526	met539	16.36363636	0.011929713	1.073089575	1.1551121	0.779450595	0.956768942	0.881163041	1.08963579	16.46183426	17.98233835	14.98189509	15.31953088	15.52400414	16.3483026	0	1	1	1	1	4	16.03121421	1.026861349	0.048467697	0	0	1	1	C17H17NO2	5.478274909	black	1.420342423	1.605925036	1.459102349	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	1.266436236	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.876362725	0.947611173
28559	1	71	12899	43.289001	237.149048	-109	" 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline"	C17H17NO2	841	963	46.90%		 w9n11	373226	" 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine"	C13H7N5S	841	959	46.90%		 w9n11	366065	" 12b?-Methyl-3a?,5,6,6a?,7,9,10,11,12,12a?,12b,12c?-dodecahydro-2H,4H-[1,3]benzodioxino[4,4a,5-ab]quinolizin-2-one"	C15H23NO3	757	855	4.41%	82741-90-0	 w9n11	366761	met_605	343025	261422	193643	118156	103147	60340	38683	32902	26623	65954	42023	24671	45696	46360	49380	81773	73300	96889	18.3879542	17.99602103	17.56303982	16.85033337	16.65434234	15.88082708	15.23941206	15.00588766	14.70038553	16.00917254	15.35889154	14.59052857	15.47978026	15.50059295	15.59163922	16.31933695	16.16152558	16.56404526	met605	16.36363636	0.011929713	1.073089575	1.1551121	0.779450595	0.956768942	0.881163041	1.08963579	16.46183426	17.98233835	14.98189509	15.31953088	15.52400414	16.3483026	0	1	1	1	1	4	16.03121421	1.026861349	0.048467697	0	0	1	1	C17H17NO2	5.478274909	black	0.843076731	0.718736551	0.704201649	-0.238855382	-1.021077498	-0.996562187	-0.929047357	0.584908068	0.318903798	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.136110813	-0.967098111
27956	0.613083	114	11863	39.813	91.054359	-1374	 9-CHLORO-1-AZAPHENOXANTHIIN	C11H6ClNOS	447	610	51.90%	67602-74-8	 w9n11	279543	 3-(2-methylphenyl)-4(3H)-quinazolinthione	C15H12N2S	412	646	13.00%		 w9n11	329895	 5-Chloro-4-hydroxyiminomethyl-3-methyl-1-phenylpyrazole	C11H10ClN3O	382	537	3.62%		 w9n11	279605	met_584	59695	61921	63922	26648	32248	32507	30646	27488	24274	500	21812	15701	20701	23510	24482	25604	33719	34077	15.86532248	15.91814115	15.96402493	14.70173964	14.97692207	14.9884628	14.90341116	14.74651432	14.56712424	8.965784285	14.41283444	13.93856883	14.33741284	14.52098692	14.5794338	14.64408159	15.04127413	15.05651071	met584	14.16450216	0.027851602	0.634423426	0.589337348	0.711106469	0.659556149	0.062491909	0.693274183	14.8890415	15.91582952	14.73901658	12.43906252	14.47927785	14.91395548	0	1	1	1	0	3	14.49742839	1.027012592	0.065632905	0	0	1	1	C11H6ClNOS	2.287050938	black	0.713088375	0.724501687	0.722311082	0.686242268	0.689801579	0.64798364	0.630810712	0.616299856	0.547094037	0.704249601	0.591659832	0.626569462	0.675224965	0.612431959	0.619573291	0.757687328	0.731961284	0.758362269
6944	1	103	11863	39.813	91.054359	-1428	 5-Methylhex-5-en-2-on p-tosylhydrazone	C14H20N2O2S	414	708	17.20%	71312-48-6	 w9n11	408690	 3-Benzylsulfanyl-3-fluoro-2-trifluoromethyl-acrylic acid methyl ester	C12H10F4O2S	384	401	4.78%		 mainlib	59662	 3-Benzylsulfanyl-3-fluoro-2-trifluoromethyl-acrylic acid methyl ester	C12H10F4O2S	384	401	4.78%		 w9n11	447150	met_89	59695	61921	63922	26648	32248	32507	30646	27488	24274	500	21812	15701	20701	23510	24482	25604	33719	34077	15.86532248	15.91814115	15.96402493	14.70173964	14.97692207	14.9884628	14.90341116	14.74651432	14.56712424	8.965784285	14.41283444	13.93856883	14.33741284	14.52098692	14.5794338	14.64408159	15.04127413	15.05651071	met89	14.16450216	0.027851602	0.634423426	0.589337348	0.711106469	0.659556149	0.062491909	0.693274183	14.8890415	15.91582952	14.73901658	12.43906252	14.47927785	14.91395548	0	1	1	1	0	3	14.49742839	1.027012592	0.065632905	0	0	1	1	C14H20N2O2S	2.287050938	black	0.882147182	0.941915885	0.57831247	1.222843997	1.284458666	1.321350503	1.388783209	1.464257529	1.630430166	1.197934739	1.300697976	1.458054677	1.440975697	1.501181846	1.472964936	0.956628653	0.908406226	1.069232773
8520	1	27	12868	43.185001	231.103394	447	" ethyl 5,6,7-trimethoxyisoquinoline-8-carboxylate"	C15H17NO5	846	869	95.90%		 w9n11	440035	" (E)-4-[1-Cyano-1-(3-tolyl)methylidene-3,4-dihydroquinazoline-2(1H)-thione"	C17H13N3S	475	670	0.95%		 w9n11	440538	" 2-Acetoxymethyl-5,6,8-trimethoxyquinoline"	C15H17NO5	460	678	0.58%		 w9n11	440044	met_129	11028	6568	5699	2307	1968	2069	500	1770	500	2361	1085	500	1376	1436	500	2285	2496	2528	13.42888355	12.68123841	12.47649308	11.17180229	10.94251451	11.01471793	8.965784285	10.78953364	8.965784285	11.20518233	10.08347933	8.965784285	10.42626475	10.48784003	8.965784285	11.15797845	11.28540222	11.30378075	met129	16.01731602	0.013661327	-0.43744583	-0.246263257	-0.738156925	-0.627030534	-0.604262771	-0.319048188	11.04301157	12.86220501	9.573700738	10.08481531	9.959963024	11.24905381	0	1	1	1	0	3	10.74594758	1.027644281	0.048467697	0	0	1	1	C15H17NO5	5.351473629	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	1.050025926	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8084	1	156	12891	43.262001	223.133377	-181	" 2,4-Dimethyl-7-phenylpyrido[2,3-d]pyrimidin-5-one"	C15H13N3O	846	883	43.10%		 w9n11	326958	" [2-(2-Thienylpyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile"	C14H9N3S	836	872	30.40%		 w9n11	326664	" 1-[(1',1'-dimethylethyl)diphenylsilyl]but-1-yn-3-ol"	C20H24OSi	817	976	14.80%	126741-69-3	 w9n11	487594	met_119	318813	258401	177170	113908	100742	58704	36945	31102	23742	60753	46161	24909	45760	43061	48200	79628	70744	93567	18.28235093	17.97925213	17.43477481	16.79750955	16.62030575	15.84117119	15.17309151	14.92471973	14.53515385	15.89066803	15.49438686	14.60437948	15.48179943	15.3940942	15.55674553	16.2809882	16.11032017	16.51371218	met119	16.36363636	0.011929713	1.061339335	1.13202525	0.750343925	0.943488632	0.883807087	1.076760055	16.41966216	17.89879262	14.87765503	15.32981146	15.47754639	16.30167352	0	1	1	1	1	4	15.9770958	1.02770005	0.048467697	0	0	1	1	C15H13N3O	5.157722062	black	0.05096937	0.002554947	-1.266897303	-0.035143192	-1.021077498	-0.996562187	-0.655757551	-0.899620229	-0.195797413	-0.056537822	-0.89416719	-0.822882539	-0.912222436	-0.504605714	-0.048118063	-0.937350513	-0.944790729	-0.967098111
2272	1	42	7410	24.872999	175.147949	-103	 1-[2-(2-Methylbutyl)phenyl]ethanone	C13H18O	935	935	11.90%		 w9n11	156444	" 2-(3',3'-Dimethyl-1'-butyn-1'-yl)-1-cyclohexenecarbaldehyde"	C13H18O	931	931	10.00%		 w9n11	156261	" 6-Hydroxy-2,2,8-trimethyl-2H-chromene"	C12H14O2	927	927	8.48%		 w9n11	155700	met_44	3845	3528	3098	3262	2484	3411	2764	500	4030	500	500	15943	22712	3242	500	4901	500	7367	11.90876788	11.78463485	11.59712143	11.67154107	11.27844946	11.73597904	11.4325419	8.965784285	11.97656412	8.965784285	8.965784285	13.96063551	14.47116713	11.66266838	8.965784285	12.25886043	8.965784285	12.84686153	met44	1.212121212	0.976281776	-0.29298596	-0.547715523	-0.395423393	-0.134116154	-0.440195243	-0.289048139	11.56198985	11.76350805	10.7916301	10.63073469	11.69987326	11.35716875	0	1	1	0	1	3	11.24858297	1.027861899	0.977183236	0	0	0	0	C13H18O	7.041690027	black	1.343400193	1.349125634	1.341762373	1.388310921	1.325175709	1.111133409	1.022230238	0.931890547	0.815215598	1.171814588	1.02541646	0.876333552	1.089272768	1.121438132	1.146938752	1.289469307	1.208629957	1.293690417
47996	1	31	8058	27.046999	67.054222	-190	 5-?-Deuteriocholestan-3-one	C27H45DO	868	868	63.40%		 w9n11	655708	" 2,2-Dimethyl-3-oxa-5?-cholestane"	C28H50O	835	835	16.60%	83626-01-1	 w9n11	680299	" 10?-[4'-(N,N-Dimethylamino)phenyl]-10-deoxo-10-dihydroartemisinin"	C23H33NO4	824	838	11.40%		 w9n11	656610	met_1084	35796	32739	33401	25274	50577	20953	19902	16291	17983	21835	23689	18355	15041	20822	22325	23255	25204	20788	15.12751076	14.99872264	15.02760368	14.62536639	15.62619384	14.3548692	14.2806258	13.99178754	14.1343461	14.41435491	14.53192968	14.16388549	13.87661287	14.34582103	14.44637255	14.50525332	14.62136509	14.34346334	met1084	12.24242424	0.056774047	0.629361273	0.352773	0.541794026	0.586810579	0.612185028	0.576410476	14.86880981	15.05127902	14.13558648	14.37005669	14.22293548	14.49002725	0	1	1	1	1	4	14.45397699	1.028700255	0.106108736	0	0	0	0	C27H45DO	2.479174196	black	0.28719255	0.358454023	0.412672426	0.545892082	0.844105822	0.498085916	0.58549828	0.502646352	0.537237446	0.598540223	0.653369521	0.584645339	0.475170449	0.636628882	0.648632405	0.600920773	0.616083132	0.512227522
4640	0.95364	72	10058	33.757	169.064331	-360	" Dimethyl 2-chloro-2,4-hexanedioate"	C8H9ClO4	632	647	70.70%		 w9n11	190265	" 4-(Dimethylamino)-6-(methylamino)-1,3,5-triazin-2-ol"	C6H11N5O	529	655	4.99%		 mainlib	157759	" 4-(Dimethylamino)-6-(methylamino)-1,3,5-triazin-2-ol"	C6H11N5O	529	655	4.99%		 w9n11	105972	met_62	7065	5790	6321	3386	3531	3808	5401	500	500	7208	5689	4807	5657	500	500	4111	3898	4052	12.78647385	12.49934763	12.6259371	11.72536626	11.78586111	11.89481776	12.39901083	8.965784285	8.965784285	12.8153833	12.47395937	12.23092109	12.46582146	8.965784285	8.965784285	12.00527366	11.92851838	11.98441846	met62	10.45887446	0.106610895	-0.225936318	-0.307963733	-0.581650166	-0.580058263	0.083930457	-0.119043368	11.80201504	12.63725286	10.11019313	12.50675458	10.13246334	11.97273683	0	1	0	1	0	2	11.47188015	1.028777749	0.156806256	0	0	0	0	C8H9ClO4	5.008274758	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.312624768	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24179	1	110	12928	43.385998	223.133453	-101	" 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene"	C15H14N2O	890	958	78.00%	127921-61-3	 w9n11	290083	" 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane"	C13H18O4	834	896	14.90%		 w9n11	289088	 1-(3'-Methoxyphenyl)-4-nitro-1-butanone	C11H13NO4	779	947	2.88%		 w9n11	246191	met_472	650761	465443	363942	230791	185619	105732	63370	53744	43096	116916	71810	44601	82563	79840	87393	150017	130414	175106	19.31176827	18.82824497	18.47334903	17.81622744	17.50198487	16.69005255	15.9515124	15.71381608	15.39526635	16.83511285	16.13189714	15.44478844	16.33320777	16.2848241	16.41523011	17.19476647	16.99273923	17.41786899	met472	16.57142857	0.010994322	1.316749791	1.398653294	0.977098489	1.190211717	1.113289875	1.325429441	17.33608829	18.87112076	15.68686494	16.13726614	16.34442066	17.20179156	0	1	1	1	1	4	16.84829281	1.02895222	0.048467697	0	0	1	1	C15H14N2O	5.142983066	black	1.343400193	1.349125634	1.341762373	1.388310921	1.325175709	1.111133409	1.022230238	0.931890547	0.815215598	1.171814588	1.02541646	0.876333552	1.089272768	1.121438132	1.146938752	1.289469307	1.208629957	1.293690417
29660	1	32	12928	43.385998	223.133453	-103	" 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene"	C15H14N2O	823	939	89.80%	127921-61-3	 w9n11	290083	" 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane"	C13H18O4	717	807	6.03%		 w9n11	289088	 1-(3'-Methoxyphenyl)-4-nitro-1-butanone	C11H13NO4	683	958	1.54%		 w9n11	246191	met_643	650761	465443	363942	230791	185619	105732	63370	53744	43096	116916	71810	44601	82563	79840	87393	150017	130414	175106	19.31176827	18.82824497	18.47334903	17.81622744	17.50198487	16.69005255	15.9515124	15.71381608	15.39526635	16.83511285	16.13189714	15.44478844	16.33320777	16.2848241	16.41523011	17.19476647	16.99273923	17.41786899	met643	16.57142857	0.010994322	1.316749791	1.398653294	0.977098489	1.190211717	1.113289875	1.325429441	17.33608829	18.87112076	15.68686494	16.13726614	16.34442066	17.20179156	0	1	1	1	1	4	16.84829281	1.02895222	0.048467697	0	0	1	1	C15H14N2O	5.142983066	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.287698829	-0.912222436	0.892378949	-0.914764625	-0.937350513	-0.944790729	-0.254557926
29775	1	81	12928	43.385998	223.133453	-365	" 9,10,10,10-Tetrafluoro-7-iodo-9-trifluoromethyldec-1-ene"	C11H14F7I	708	874	84.90%		 w9n11	684130	" 4-(p-Methoxyphenyl)-3-.DELTA(2).-(butylthio)-1,2,4-triazolin-5-one"	C13H17N3O2S	620	958	7.41%		 w9n11	406087	" 2-Acetonyl-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d]-(1,3)-thiazin-4-one"	C13H13NO2S2	595	905	2.26%		 w9n11	405995	met_647	650761	465443	363942	230791	185619	105732	63370	53744	43096	116916	71810	44601	82563	79840	87393	150017	130414	175106	19.31176827	18.82824497	18.47334903	17.81622744	17.50198487	16.69005255	15.9515124	15.71381608	15.39526635	16.83511285	16.13189714	15.44478844	16.33320777	16.2848241	16.41523011	17.19476647	16.99273923	17.41786899	met647	16.57142857	0.010994322	1.316749791	1.398653294	0.977098489	1.190211717	1.113289875	1.325429441	17.33608829	18.87112076	15.68686494	16.13726614	16.34442066	17.20179156	0	1	1	1	1	4	16.84829281	1.02895222	0.048467697	0	0	1	1	C11H14F7I	5.142983066	black	0.32704457	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.130598976	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29930	0.722575	157	12928	43.385998	223.133453	-211	" 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene"	C15H14N2O	848	912	77.10%	127921-61-3	 w9n11	290083	" 1,2,3-tris(t-Butyl)-4-isopropyl-2-cyclobuten-1-ol"	C19H36O	800	963	16.00%		 w9n11	411019	" 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane"	C13H18O4	769	830	4.35%		 w9n11	289088	met_655	650761	465443	363942	230791	185619	105732	63370	53744	43096	116916	71810	44601	82563	79840	87393	150017	130414	175106	19.31176827	18.82824497	18.47334903	17.81622744	17.50198487	16.69005255	15.9515124	15.71381608	15.39526635	16.83511285	16.13189714	15.44478844	16.33320777	16.2848241	16.41523011	17.19476647	16.99273923	17.41786899	met655	16.57142857	0.010994322	1.316749791	1.398653294	0.977098489	1.190211717	1.113289875	1.325429441	17.33608829	18.87112076	15.68686494	16.13726614	16.34442066	17.20179156	0	1	1	1	1	4	16.84829281	1.02895222	0.048467697	0	0	1	1	C15H14N2O	5.142983066	black	-1.418631617	-0.379793045	-0.495965525	-1.031289174	-0.617403983	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.79721517	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.693204235
32036	1	32	7894	26.496	58.041565	-1302	 2-Octanone (CAS)	C8H16O	623	799	15.10%	111-13-7	 w9n11	34204	" 2-Octanamine, N-(1-methylheptyl)- (CAS)"	C16H35N	622	779	14.50%	5412-92-0	 w9n11	299107	 2-Undecanone (CAS)	C11H22O	622	764	14.50%	112-12-9	 w9n11	110053	met_762	30094	25150	20341	17288	14307	16017	9788	6342	8111	10033	7311	6449	35523	14298	17347	7258	8478	7139	14.87718826	14.61827078	14.31210299	14.07748336	13.80443357	13.96731633	13.25679839	12.63072216	12.98566408	13.29246543	12.83585304	12.65485975	15.11646581	13.80352574	14.08239856	12.82535634	13.04950825	12.80150629	met762	17.28138528	0.008302886	0.37258323	0.229662685	0.211887191	0.617264264	0.203489817	0.134916905	13.94974442	14.60252067	12.95772821	12.92772608	14.33413004	12.89212363	0	1	1	0	1	3	13.54284572	1.030045288	0.048467697	0	0	1	1	C8H16O	2.190578389	black	0.451729687	0.524796357	0.560509143	0.301387737	0.313731718	0.370413082	0.733844777	0.660554773	0.668094305	1.333434447	1.44868248	1.355217762	1.214992257	1.028099741	1.071014592	1.178082476	1.22594315	1.184410068
31958	1	26	1246	4.192	90.01358	-539	 Diethyl sulfide	C4H10S	707	708	46.50%	352-93-2	 replib	10578	 Diethyl sulfide	C4H10S	707	708	46.50%	352-93-2	 w9n11	6946	 Diethyl sulfide	C4H10S	697	698	46.50%	352-93-2	 replib	10576	met_757	11220	10273	9130	387350	403699	383164	451266	494948	441925	688864	1.02E+06	1.31E+06	221910	234533	270228	1.22E+06	1.30E+06	1.28E+06	13.45378506	13.32656993	13.15639914	18.56327821	18.62292049	18.54760249	18.78361856	18.91691744	18.75344202	19.39385966	19.96013772	20.32113538	17.75961516	17.83943141	18.04381764	20.21844972	20.31008019	20.28771238	met757	19.04761905	0.004083963	1.662509003	-0.123620694	1.854117153	1.627597986	2.179613392	2.173648451	18.57793373	13.31225138	18.81799267	19.89171092	17.88095474	20.27208076	1	0	0	1	0	2	18.03499809	1.030104558	0.048467697	0	0	1	1	C4H10S	21.47270515	black	-0.247406443	-0.066467001	0.011488184	0.178513271	0.164496033	-0.113939244	-0.050486913	-0.19080833	-0.209812655	-0.147830418	-0.103575657	-0.096095148	-0.241036884	-0.064658781	-0.068558277	0.297490318	0.102911018	0.212245318
32192	1	15	2472	8.305	60.020786	146	" Butanoic acid, 3-methyl- (CAS)"	C5H10O2	897	932	77.80%	503-74-2	 w9n11	12038	 (2R)-2-Hydroxy-2-methylpentanoic acid	C6H12O3	825	899	10.80%		 w9n11	39015	" Butanoic acid, 3-methyl-"	C5H10O2	825	834	77.80%	503-74-2	 replib	7506	met_768	500	335019	500	405608	500	500	500	1037	500	4711	500	500	500	500	500	423234	444432	437650	8.965784285	18.35388339	8.965784285	18.62972658	8.965784285	8.965784285	8.965784285	10.01820018	8.965784285	12.20181762	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	18.691096	18.76160317	18.73941804	met768	9.038961039	0.171398757	-0.1186115	-0.476481969	-0.809891534	-0.909665007	-0.613278333	1.747844695	12.18709838	12.09515065	9.316589583	10.04446206	8.965784285	18.73070574	1	1	1	1	0	4	11.83053846	1.030138943	0.201296049	0	0	0	0	C5H10O2	7.227066346	black	0.178639124	0.374695201	0.480330347	0.464382391	0.652968671	0.599317918	0.786726424	0.681528934	0.735563698	-0.952450498	0.06699007	-0.313382931	0.565160218	0.750020611	0.702418875	-0.224361342	-0.944790729	-0.297971415
32902	1	18	3544	11.902	69.069824	-457	 3-Ethyl-4-octene	C10H20	810	811	24.50%	19781-32-9	 w9n11	51512	 3-Ethyl-4-octene	C10H20	810	811	24.50%	19781-32-9	 mainlib	34928	" (E)-3,4-Diethyl-3-hexene"	C10H20	809	898	23.60%		 w9n11	51554	met_793	61975	51866	17494	64205	59061	60503	58532	63513	101555	34027	46168	62352	64347	64166	62797	19475	17573	26755	15.91939875	15.66250149	14.09457258	15.97039803	15.84991816	15.88471906	15.83693796	15.9547643	16.63190175	15.05439234	15.49460562	15.92814822	15.97358527	15.96952143	15.93840802	14.24933571	14.10107288	14.70752091	met793	15.0995671	0.019496284	0.916620466	0.398871278	1.102820581	1.080947861	0.931725718	0.538239206	15.90167842	15.22549094	16.14120133	15.49238206	15.96050491	14.35264317	1	0	1	0	1	3	15.43444448	1.030272158	0.052834929	0	0	1	1	C10H20	5.803211561	black	-0.407057572	-0.673161839	-0.32409304	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.516040478
24087	1	108	12886	43.244999	251.164276	-127	" 2,4-Dimethyl-7-phenylpyrido[2,3-d]pyrimidin-5-one"	C15H13N3O	860	912	58.90%		 w9n11	326958	" [2-(2-Thienylpyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile"	C14H9N3S	840	890	26.80%		 w9n11	326664	" 2-Phenyl-4,7-dimethylpyrido[2,3-d]pyrimidin-5-one"	C15H13N3O	766	809	3.57%		 w9n11	326959	met_467	166667	120945	93775	58244	54510	34233	19945	19033	14097	36707	22797	13305	13465	25330	28131	45767	41446	52863	17.34660895	16.8839916	16.51691574	15.82982182	15.7342333	15.06310011	14.2837395	14.21621536	13.78310055	15.16376759	14.47655636	13.69968089	13.71692661	14.62855946	14.77987322	15.48202011	15.33894525	15.68997068	met467	15.93073593	0.014130604	0.816805391	0.863228729	0.530526018	0.63043756	0.633540019	0.856307335	15.54238508	16.91583876	14.0943518	14.44666828	14.37511976	15.50364535	0	1	1	1	1	4	15.06712479	1.031542865	0.048467697	0	0	1	1	C15H13N3O	5.807938069	black	0.672531718	0.676621622	0.670092419	0.669623412	0.665167259	0.610561029	0.622909201	0.600222191	0.507294973	-0.952450498	-0.89416719	0.609479758	0.615946093	-0.902007961	0.594722473	0.744832669	0.715998985	0.728772031
33415	1	69	11371	38.161999	57.070118	-407	 Pentatriacontane (CAS)	C35H72	815	959	13.80%	630-07-9	 w9n11	765470	 Tricosane (CAS)	C23H48	798	933	7.52%	638-67-5	 w9n11	528814	 1-Iodo-2-methylundecane	C12H25I	788	851	5.30%	73105-67-6	 mainlib	24226	met_805	118954	181603	139206	211531	149014	97111	108691	80920	84165	73655	77124	51800	214144	121745	111564	77871	102871	74975	16.86004426	17.47042851	17.08686187	17.69050958	17.18508835	16.5673471	16.72987296	16.3042087	16.36093279	16.16849584	16.23489226	15.66066448	17.70822173	16.893503	16.76751204	16.24879853	16.65047681	16.194122	met805	17.19480519	0.008593349	1.264146393	0.923265044	1.195115091	1.411222794	1.08033341	1.09416778	17.14764835	17.13911155	16.46500482	16.02135086	17.12307892	16.36446578	1	1	1	1	1	5	16.62260239	1.031586267	0.048467697	0	0	1	1	C35H72	1.495469826	black	0.666124268	0.758063745	0.605420651	0.989020411	1.052045367	0.995576622	1.148066301	1.171739406	1.185834726	1.062322472	1.165628482	1.202412825	1.212087621	1.269205066	1.266603613	2.614212324	1.078920873	1.092951367
20206	1	42	9618	32.280998	355.069397	-182	" (cis/trans)-1-Bromomethyl-2-[3-bromo-2-(chlorofluoromethyl)-2,3,3-trifluoropropyl)cyclohexane"	C11H14Br2ClF5	744	807	93.50%		 w9n11	718694	" 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole"	C24H21NO2	631	631	5.75%		 w9n11	598123	" 9-Methyl-6,7-dihydro-5H-indolo[2',3':4,5]pyrrolo[3',4':6,7]azepino[3,2,1-ij]quinoline-1,3(2H,11H)-dione"	C22H17N3O2	504	579	0.25%		 w9n11	597971	met_349	8185	9917	13154	8562	8067	10786	8910	8488	8605	6954	8859	6269	8957	7251	6666	500	7987	7277	12.9987667	13.27568804	13.68321395	13.06373212	12.97781654	13.39687232	13.12120972	13.05120894	13.07095948	12.76362735	13.11292814	12.61401961	13.12879989	12.82396426	12.7026056	8.965784285	12.963438	12.8291281	met349	14.73593074	0.022413071	0.148515284	-0.12149219	0.245990025	0.205499195	0.175062365	-0.227727028	13.14614033	13.3192229	13.08112604	12.8301917	12.88512325	11.58611679	0	1	1	1	1	4	12.74035614	1.031850302	0.057436806	0	0	1	1	C11H14Br2ClF5	10.99933146	black	-1.418631617	-1.255579027	-1.266897303	0.326671423	-1.021077498	-0.051542132	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32325	1	18	4158	13.962	93.9907	160	" Disulfide, dimethyl"	C2H6S2	937	945	75.10%	624-92-0	 w9n11	7454	" Disulfide, dimethyl"	C2H6S2	937	945	75.10%	624-92-0	 replib	14277	" Disulfide, dimethyl"	C2H6S2	934	943	75.10%	624-92-0	 w9n11	7453	met_778	37068	31253	29002	357991	445369	512016	384907	421633	421604	453366	694606	728900	347769	340829	351616	627094	815575	776881	15.17788666	14.93170706	14.82386477	18.44956379	18.76464162	18.96582937	18.55415038	18.68562826	18.68552903	18.79031668	19.40583535	19.47536137	18.40776981	18.37868857	18.4236412	19.25832219	19.63745803	19.5673341	met778	19.18614719	0.003860541	1.703839807	0.332628455	1.804538836	1.776159884	1.989673268	1.956840921	18.72667826	14.9778195	18.64176922	19.2238378	18.40336653	19.48770477	1	1	0	1	0	3	18.14689956	1.031949187	0.048467697	0	0	1	1	C2H6S2	6.731893712	black	-0.311813502	0.002377037	0.002407089	1.48836022	1.526747295	1.437773031	-0.929047357	0.321801118	0.362044986	0.331243965	0.233429983	0.208439736	-0.912222436	-0.902007961	0.066955728	-0.937350513	-0.211439532	-0.043172051
32041	1	56	10788	36.206001	58.041492	-1008	 2-Tetradecanone	C14H28O	617	737	38.00%	2345-27-9	 w9n11	216473	 2-Tetradecanone	C14H28O	617	736	38.00%	2345-27-9	 replib	6794	 2-Dodecanone (CAS)	C12H24O	606	632	26.00%	6175-49-1	 w9n11	142164	met_764	28488	22114	20087	5430	5055	4695	4381	3122	3479	6559	3868	3092	500	500	500	5280	5094	4258	14.79806672	14.43267238	14.29397449	12.40673648	12.30349538	12.19690944	12.0970445	11.60825482	11.76445696	12.67926016	11.91737208	11.5943246	8.965784285	8.965784285	8.965784285	12.36632221	12.31458324	12.05596023	met764	13.76623377	0.032359306	-0.08639522	0.204135524	-0.106138531	-0.909665007	-0.041761905	-0.04354665	12.30238043	14.50823787	11.82325209	12.06365228	8.965784285	12.2456219	0	1	1	1	1	4	11.92130968	1.03196551	0.071880097	0	0	1	1	C14H28O	1.603090383	black	0.217892787	0.256669149	0.21442612	0.393211047	0.333939465	0.390599178	0.29374295	0.12290595	0.219012674	0.27918304	0.181815028	0.149471384	0.825450064	0.481537838	0.544804891	0.134425289	0.182269109	0.088056318
16601	1	50	10252	34.408001	174.031097	-1428	" 3-tert-butyl-5,6-dihydrobenzaldehyde"	C11H16O	396	667	13.00%	52866-48-5	 w9n11	95488	 Trichlorocyclopentane	C5H7Cl3	394	507	12.00%		 w9n11	111914	" Tricyclo[6.3.0.0(5,7)]undecane, 1,8-epoxy-2,6,6,9-tetramethyl-"	C15H24O	393	408	11.50%		 mainlib	89496	met_285	8306	4553	3719	1765	1414	1817	1830	500	1530	2407	500	2284	500	1458	500	500	1106	500	13.01993816	12.15260174	11.86069903	10.78545247	10.4655664	10.8273427	10.83762793	8.965784285	10.57931594	11.23302043	8.965784285	11.15734694	8.965784285	10.509775	8.965784285	8.965784285	10.11113567	8.965784285	met285	10.38961039	0.109174719	-0.535178684	-0.388017665	-0.580962088	-0.762476359	-0.494536154	-0.844378609	10.69278719	12.34441298	10.12757605	10.45205055	9.480447858	9.34756808	0	1	1	1	1	4	10.3504111	1.033078501	0.15992621	0	0	0	0	C11H16O	5.057867122	black	0.554636023	0.671510963	0.704928174	0.559421712	0.643893137	0.310402441	0.462698878	0.507264826	0.453148045	0.20632475	0.571512659	0.103040843	0.387297829	0.368401858	0.494980415	0.500321299	0.396284334	0.394605047
47369	1	41	11301	37.927002	291.891144	-1032	" 2,5-Dibromo-p-cymene"	C10H12Br2	687	740	16.00%		 w9n11	435945	" 5-Methyl-4-(1-methylethylidene)-2-(4'-bromophenyl)-2,4-dihydro-3H-pyrazol-3-one"	C13H13BrN2O	685	810	14.70%	100711-90-8	 w9n11	441844	" 5-Benzyloxy-8,9-trans-dimethyl-4,7,10-trioxabicyclo[4.4.0]decane-2-one"	C16H20O5	685	699	14.70%		 w9n11	442928	met_1048	7517	7213	5779	9732	5871	8533	6170	4999	4128	9571	5563	5110	4160	6217	4467	7578	5603	6547	12.87594129	12.81638371	12.49660415	13.2485206	12.51939054	13.05883733	12.59105477	12.28742381	12.01122726	13.22445395	12.44164739	12.31910758	12.02236781	12.60200286	12.12509054	12.88760142	12.45198378	12.67661826	met1048	11.56709957	0.072353073	0.091636945	-0.283379593	0.026737958	0.02523016	0.128228388	0.074257007	12.94224949	12.72964305	12.29656861	12.66173631	12.24982041	12.67206782	1	1	1	1	1	5	12.52196724	1.033563596	0.125288709	0	0	0	0	C10H12Br2	7.696130161	black	-0.336136259	-0.22540196	-0.288600559	0.162200261	-0.025924414	0.138634988	0.104029093	0.027124913	-0.050940133	0.259822884	0.072215356	0.052646923	-0.048685425	0.137914281	-0.013538375	0.151710308	0.017359374	0.053701339
6616	0.908455	56	8610	28.898998	82.07402	-452	 Methyl 2-bromo-2-chloropropanoate	C4H6BrClO2	693	743	85.50%		 w9n11	180017	 Methyl 4-(4-methoxybenzyloxymethyl)-2-oxo-tetrahydrofuran-3-carboxylate	C15H18O6	614	884	9.74%	131072-61-2	 w9n11	447880	 Methyl 3-Methoxy-6-oxo-7-(p-methoxyphenyl)-2-heptenoate	C16H20O5	590	849	3.26%		 w9n11	442856	met_79	17156	10312	10246	1548	2198	500	500	500	500	500	500	500	500	500	500	500	500	500	14.0664256	13.33203655	13.32277318	10.59618976	11.10197567	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met79	12.13852814	0.058948809	-0.665452222	-0.051232378	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.22131657	13.57374511	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.887376449	1.033774391	0.108859471	0	0	0	0	C4H6BrClO2	2.840029955	black	0.895359329	0.951943015	1.156129942	1.518841807	1.539875591	1.788713736	0.9118723	0.897744571	0.854776609	1.633240113	1.826506562	1.972774267	0.970052844	0.969534638	0.960836583	2.085163718	2.03579851	1.990896028
28592	0.995061	152	13289	44.597	57.070404	-297	 N-Methyl-N-pivaloylphenylglycine	C14H19NO3	878	998	1.86%		 w9n11	320787	 Methyl 4-[N-(tert-butoxycarbonyl)-N-(methoxycarbonyl)amino]pent-2-yn-4-enoate	C13H17NO6	877	996	1.78%		 w9n11	417564	" 1,3-Propanediamine"	C3H10N2	876	961	1.71%	109-76-2	 w9n11	2565	met_606	4.43E+06	1.88E+06	500	33815	500	500	500	500	500	500	500	500	500	500	500	500	500	500	22.07887527	20.84230123	8.965784285	15.04537573	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met606	4.432900433	0.618306107	-0.451567236	0.955516896	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.99231477	17.29565359	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.63175815	1.03391317	0.643228235	0	0	0	0	C14H19NO3	1.279691549	black	0.779757216	0.821309149	0.781146868	0.120904381	0.03395848	-0.048237136	-0.929047357	0.016601572	-0.009760566	0.115136541	-0.040612669	-0.91438692	0.032668457	-0.902007961	-0.052854881	0.131933653	-0.027897976	-0.028661615
30015	1	82	13289	44.597	57.070404	-558	 1-Methyl-N2-methyl-3-sulfamoylisothiourea	C4H11N3O2S2	811	949	3.89%		 w9n11	173236	" Oxalic acid, allyl butyl ester"	C9H14O4	810	945	3.74%		 mainlib	2068	" Oxalic acid, allyl butyl ester"	C9H14O4	810	945	3.74%		 w9n11	145223	met_660	4.43E+06	1.88E+06	500	33815	500	500	500	500	500	500	500	500	500	500	500	500	500	500	22.07887527	20.84230123	8.965784285	15.04537573	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met660	4.432900433	0.618306107	-0.451567236	0.955516896	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.99231477	17.29565359	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.63175815	1.03391317	0.643228235	0	0	0	0	C4H11N3O2S2	1.279691549	black	-1.418631617	0.033668205	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
43049	1	64	13399	44.966999	149.024063	-151	" 1,2-Benzenedicarboxylic acid, dioctyl ester (CAS)"	C24H38O4	900	996	10.60%	117-84-0	 w9n11	661642	 8'-O-Ethyl-?-Alectoronic Acid	C30H36O9	894	906	8.35%		 w9n11	785508	" Phthalic acid, di(oct-3-yl) ester"	C24H38O4	887	888	6.40%		 mainlib	138784	met_946	123810	4.06E+06	4.03E+06	280248	153814	113323	82594	86042	68062	66254	180021	500	82334	73431	50180	330593	130793	92183	16.91776832	21.9530483	21.94234841	18.09634455	17.2308273	16.79008117	16.33374936	16.39275344	16.05456193	16.01571994	17.45780569	8.965784285	16.3292007	16.16410163	15.61482485	18.33469665	16.9969258	16.4922131	met946	6.891774892	0.330971941	1.32670616	1.776789388	1.137430868	1.102217804	0.535613017	1.346453027	17.37241767	20.27105501	16.26035491	14.14643664	16.03604239	17.27461185	0	1	1	1	1	4	16.79770016	1.03421406	0.363131158	0	0	0	0	C24H38O4	3.314076241	black	2.297304041	2.261271286	2.287879331	2.490972872	2.678443321	2.655385568	2.864824477	2.881739892	2.867308142	2.521704083	2.6890352	2.828835302	2.630851389	2.879579484	2.817439239	2.478052373	2.484422886	2.675261688
23037	0.96859	319	12847	43.114002	223.133423	-105	" 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene"	C15H14N2O	860	943	64.40%	127921-61-3	 w9n11	290083	" 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane"	C13H18O4	841	923	31.30%		 w9n11	289088	 1-(3'-Methoxyphenyl)-4-nitro-1-butanone	C11H13NO4	755	939	2.78%		 w9n11	246191	met_438	503877	426344	341335	205434	166372	96971	57577	47324	36051	88185	59893	37003	67861	67426	74928	129697	111630	148928	18.94271208	18.70165843	18.38082883	17.64831545	17.34405313	16.56526574	15.813205	15.5302844	15.13775166	16.42824566	15.87009978	15.17535462	16.05029507	16.04101739	16.19321732	16.98478558	16.76836527	17.1842555	met438	17.14285714	0.008772316	1.274873346	1.344762733	0.923112128	1.119216551	1.024521533	1.263929894	17.1858781	18.67506645	15.49374702	15.82456669	16.09484326	16.97913545	0	1	1	1	1	4	16.61347177	1.034454348	0.048467697	0	0	1	1	C15H14N2O	5.175428229	black	0.394241593	0.56671955	0.622723038	0.557988734	0.667288782	0.824472882	0.942830762	0.792195422	0.756249763	0.3468459	0.895627673	0.541049765	0.828422403	0.816707857	0.739901398	0.558758442	0.940936781	0.762194182
24177	0.775803	167	12847	43.114002	223.133423	-452	" 4-(p-Methoxyphenyl)-3-.DELTA(2).-(butylthio)-1,2,4-triazolin-5-one"	C13H17N3O2S	696	936	68.50%		 w9n11	406087	 hydroxy-9-formylacridine	C18H17NO2	619	831	8.35%		 w9n11	407220	 1-(3'-Methoxyphenyl)-4-nitro-1-butanone	C11H13NO4	613	937	6.56%		 w9n11	246191	met_470	503877	426344	341335	205434	166372	96971	57577	47324	36051	88185	59893	37003	67861	67426	74928	129697	111630	148928	18.94271208	18.70165843	18.38082883	17.64831545	17.34405313	16.56526574	15.813205	15.5302844	15.13775166	16.42824566	15.87009978	15.17535462	16.05029507	16.04101739	16.19321732	16.98478558	16.76836527	17.1842555	met470	17.14285714	0.008772316	1.274873346	1.344762733	0.923112128	1.119216551	1.024521533	1.263929894	17.1858781	18.67506645	15.49374702	15.82456669	16.09484326	16.97913545	0	1	1	1	1	4	16.61347177	1.034454348	0.048467697	0	0	1	1	C13H17N3O2S	5.175428229	black	0.368136585	0.871248498	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
39098	1	205	1570	5.279	78.967667	-217	 (Bromomethyl)acetylene	C3H3Br	879	999	4.63%		 w9n11	23597	" (all-Z)-2,3-Epoxypentadeca-6,9,12-trienol"	C15H24O2	879	999	4.63%		 w9n11	284525	" (all-Z)-Octadeca-2,6,9,12,15-pentaenol"	C18H28O	879	999	4.63%		 w9n11	353754	met_868	500	500	500	500	2.79E+06	1.25E+06	500	2.34E+06	500	2.63E+06	2.04E+06	2.53E+06	500	2.91E+06	3.07E+06	2.24E+06	2.28E+06	1.99E+06	8.965784285	8.965784285	8.965784285	8.965784285	21.41183369	20.25349666	8.965784285	21.1580771	8.965784285	21.32663137	20.96013772	21.27070595	8.965784285	21.47258772	21.54980722	21.0950673	21.12060239	20.924337	met868	12.46753247	0.052315445	1.18902781	-1.313702649	0.226125642	1.479184846	2.546962563	2.387732379	16.87703821	8.965784285	13.02988189	21.18582501	17.32939308	21.0466689	1	1	0	0	0	2	16.31151063	1.03467046	0.099841448	0	0	1	1	C3H3Br	14.95883065	black	-1.095102516	-0.523842089	-0.545509568	0.06804231	0.020382518	0.025287832	0.775677406	0.965537964	0.772921884	0.224069745	1.062180422	1.239756143	0.371846866	0.487610596	0.961673135	0.570749844	0.710541083	0.846955175
504	1	23	6032	20.248999	81.069763	-941	 Methyl 2-propylidene-5-oxohexanoate	C10H18O3	690	886	14.50%		 w9n11	145930	" 3-(cyclohex-1'-en-1'-yl)-2,2,4,4-tetramethylpentane"	C15H28	690	773	14.50%	116074-38-5	 w9n11	205657	" Naphthalene, 2-(1,1-dimethylethyl)decahydro-4a-methyl-"	C15H28	685	736	11.70%	54934-96-2	 w9n11	205613	met_14	16204	17180	4423	15243	16633	16332	16573	19217	26917	11161	18086	16546	18855	19282	19404	7512	500	9357	13.98406237	14.06844242	12.11080953	13.89585925	14.02176078	13.99541385	14.01654716	14.23009551	14.71623	13.44617867	14.14258575	14.01419487	14.20265953	14.23496708	14.24406646	12.87498135	8.965784285	13.19183034	met14	15.68831169	0.015528384	0.378596279	-0.10509537	0.592606441	0.587710786	0.469846017	-0.200385275	13.97101129	13.38777144	14.32095756	13.8676531	14.22723102	11.67753199	1	0	1	0	1	3	13.49622902	1.035178884	0.048467697	0	0	1	1	C10H18O3	4.003642995	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.207142391	-0.89416719	-0.91438692	-0.213702444	-0.902007961	-0.914764625	-0.306094134	-0.944790729	-0.967098111
12751	1	10	6032	20.248999	81.069763	-552	 trans-3-Acetyl-4-methoxy-1-methylenecyclopentane	C9H14O2	692	809	55.30%	84642-44-4	 w9n11	74867	 bicyclo[5.1.0]oct-2-en-4-one	C8H10O	641	935	11.10%	24217-80-9	 w9n11	27499	" Cycloocta-1,4-dien-3-one"	C8H10O	634	705	8.53%		 w9n11	27514	met_206	16204	17180	4423	15243	16633	16332	16573	19217	26917	11161	18086	16546	18855	19282	19404	7512	500	9357	13.98406237	14.06844242	12.11080953	13.89585925	14.02176078	13.99541385	14.01654716	14.23009551	14.71623	13.44617867	14.14258575	14.01419487	14.20265953	14.23496708	14.24406646	12.87498135	8.965784285	13.19183034	met206	15.68831169	0.015528384	0.378596279	-0.10509537	0.592606441	0.587710786	0.469846017	-0.200385275	13.97101129	13.38777144	14.32095756	13.8676531	14.22723102	11.67753199	1	0	1	0	1	3	13.49622902	1.035178884	0.048467697	0	0	1	1	C9H14O2	4.003642995	black	1.745796772	1.718452118	1.805879351	2.396186562	2.418358293	2.416174506	2.579050641	2.536650919	2.515833351	2.553503575	2.528511139	2.637391429	2.565735773	2.618704496	2.598587777	2.484361577	2.454358279	2.420941743
46518	1	165	13540	45.439999	262.099426	148	" Dimethyl (E)-2-[N-(benzoyl)amino]but-2-en-1,4-dicarboxylate"	C13H13NO5	978	978	30.80%		 w9n11	360494	" Ethyl 5-hydroxy-2,4,6,7-tetramethyl-1-benzofuran-3-carboxylate"	C15H18O4	970	970	23.00%		 w9n11	358237	" 4,5,7-Trimethoxy-2-naphthoic acid"	C14H14O5	960	960	16.20%	77729-61-4	 w9n11	357602	met_1013	1.06E+06	1.38E+06	966041	1.95E+06	769996	618987	444720	422140	447138	344012	1.17E+06	106068	1.43E+06	840161	555517	933071	464031	399049	20.01563283	20.39623684	19.88172489	20.89504269	19.55449143	19.23954958	18.76253776	18.68736201	18.77036063	18.39209937	20.1580771	16.69462994	20.44758372	19.68030629	19.08347154	19.83162734	18.82386166	18.60620638	met1013	10.32034632	0.111793734	2.030039138	1.73351277	1.832328236	2.155078438	1.754299029	1.846929822	19.89636123	20.09786486	18.7400868	18.41493547	19.73712051	19.0872318	0	1	1	1	1	4	19.21544789	1.035435726	0.161149479	0	0	0	0	C13H13NO5	5.76803327	black	1.640429631	1.802487727	1.757620952	2.293091037	1.944187589	1.852838789	1.862687861	1.812722533	1.821574315	1.730845403	2.217588394	1.31446329	2.331581857	2.162238456	1.971415	2.080017082	1.775922813	1.684849572
9221	1	55	10577	35.497997	85.028709	-1449	" 2(3H)-Furanone, 5-heptyldihydro- (CAS)"	C11H20O2	571	628	23.30%	104-67-6	 w9n11	141368	 Octadecan - one	C18H36O	547	665	7.82%		 w9n11	377191	 ?-Dodecalactone	C12H22O2	541	617	6.14%	5/7/2305	 w9n11	177177	met_143	80242	50713	49392	500	5227	4379	5276	500	500	500	500	500	3578	500	500	500	500	500	16.29206994	15.630068	15.59198977	8.965784285	12.35176744	12.09638573	12.36522885	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.80493767	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met143	11.8961039	0.064327141	-0.410817724	0.568667455	-0.584859064	-0.642295245	-0.920334869	-0.949746451	11.13797915	15.83804257	10.09893247	8.965784285	9.912168747	8.965784285	0	1	1	1	1	4	10.75614247	1.035499407	0.116217702	0	0	0	0	C11H20O2	2.395310051	black	-0.202387867	-0.125410183	-0.105394982	-1.031289174	-0.92197463	-0.996562187	-0.891361317	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32033	1	25	6989	23.459999	59.048355	-1562	" 1,3-Dioxan-5-ol, 4,4,5-trimethyl- (CAS)"	C7H14O3	582	626	12.30%	54063-14-8	 w9n11	59964	 Tetraethylene glycol monomethyl ether	C9H20O5	571	957	8.44%	23783-42-8	 w9n11	202450	" meso-3,4-Hexanediol"	C6H14O2	571	850	8.44%	22520-39-4	 mainlib	29992	met_761	8931	14638	10845	11158	10891	500	500	500	1126	2085	1733	2077	1482	3793	3888	6108	3934	7443	13.12460601	13.83743083	13.40474243	13.44579084	13.41084881	8.965784285	8.965784285	8.965784285	10.13699111	11.02583167	10.75905594	11.0202855	10.53332973	11.88912366	11.9248125	12.57648435	11.94178124	12.86166852	met761	12.70995671	0.047880175	-0.185222629	-0.085503064	-0.799612052	-0.201998668	-0.361178473	0.015490297	11.94080798	13.45559309	9.35618656	10.9350577	11.44908863	12.45997804	0	1	1	1	0	3	11.5311808	1.035523437	0.093014534	0	0	1	1	C7H14O3	2.516980286	black	0.074359006	0.182237182	0.014869431	0.471718429	-1.021077498	0.474041918	-0.929047357	0.623116207	-0.894633495	0.423770151	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.331463524	-0.944790729	-0.967098111
11066	1	19	7025	23.580999	71.08535	-1066	 Heneicosane (CAS)	C21H44	664	918	28.40%	629-94-7	 w9n11	455770	 Heptadecane (CAS)	C17H36	650	913	17.80%	629-78-7	 w9n11	297257	" Hexadecane, 2-methyl- (CAS)"	C17H36	648	886	16.40%	1560-92-5	 w9n11	297235	met_179	12985	8863	5877	13311	12580	12971	12579	14873	19928	9651	12972	13816	16125	14463	14431	500	5725	7908	13.66455839	13.1135794	12.52086418	13.70033134	13.6188443	13.66300209	13.61872962	13.86040806	14.28250931	13.23646272	13.66311331	13.75405237	13.97701154	13.82007922	13.81688365	8.965784285	12.48305998	12.94909716	met179	11.80952381	0.066355516	0.292091275	-0.181861304	0.480385258	0.486290216	0.380504695	-0.260919311	13.66072591	13.09966732	13.92054899	13.55120947	13.8713248	11.46598047	1	0	1	0	1	3	13.18174621	1.036336589	0.119088376	0	0	0	0	C21H44	3.014518172	black	-1.418631617	-0.22183328	-1.266897303	0.081292574	-1.021077498	-0.996562187	0.149046951	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
18757	1	118	12001	40.276001	69.069885	-509	 1-Hexadecanol (CAS)	C16H34O	791	882	7.62%	36653-82-4	 w9n11	302623	 1-Hexadecanol	C16H34O	791	881	7.62%	36653-82-4	 mainlib	20258	 1-Hexadecanol	C16H34O	791	881	7.62%	36653-82-4	 w9n11	302620	met_321	399797	418493	464388	38471	24500	17306	21375	18520	17301	25307	18198	500	500	500	15379	20090	23672	24066	18.60890812	18.67484397	18.82497117	15.23148371	14.58049413	14.07898469	14.3836368	14.17679648	14.07856781	14.62724887	14.15149228	8.965784285	8.965784285	8.965784285	13.90867408	14.29418994	14.53089398	14.55470875	met321	11.51515152	0.073701498	0.562546448	1.352587835	0.563634014	-0.439660765	0.097451171	0.567920789	14.63032084	18.70290775	14.21300036	12.58150848	10.61341422	14.45993089	0	1	1	1	1	4	14.11415234	1.036570988	0.126612398	0	0	0	0	C16H34O	1.714914174	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.19313673	0.420110829	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
18818	0.997444	89	11114	37.299999	83.049515	-1618	 Dihydro methyl jasmonate	C13H22O3	454	502	16.90%	24851-98-7	 w9n11	255445	 TRANS-METHYL DIHYDROJASMONATE	C13H22O3	435	488	16.90%	24851-98-7	 w9n11	255447	" 9-t-Butyltricyclo[4.2.1.1(2,5)]decane-9,10-diol"	C14H24O2	427	461	4.97%		 mainlib	137863	met_322	84883	79561	78128	5697	4904	500	4628	500	3488	500	500	500	500	500	500	500	500	500	16.37318803	16.27977379	16.25355206	12.47598669	12.25974326	8.965784285	12.17617315	8.965784285	11.76818432	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met322	12.84848485	0.045506119	-0.382761186	0.695193622	-0.344029826	-0.909665007	-0.920334869	-0.949746451	11.23383808	16.30217129	10.97004725	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.83391428	1.036914064	0.089688424	0	0	1	1	C13H22O3	2.226528612	black	0.576588258	0.510307654	0.549851656	0.523738312	0.492894631	0.638228486	0.648039382	0.592034892	-0.894633495	0.578814348	0.485887981	0.459473001	0.63863084	0.605930241	0.556591499	0.650658846	0.612847274	0.551770798
41429	1	15	2018	6.782	128.891953	167	 Bromochloronitromethane	CHBrClNO2	912	974	32.00%	135531-25-8	 mainlib	113676	 Bromochloronitromethane	CHBrClNO2	912	974	32.00%	135531-25-8	 w9n11	114902	" Methane, dibromochloro- (CAS)"	CHBr2Cl	908	933	27.00%	124-48-1	 w9n11	195949	met_918	40443	53012	59642	64995	15653	21165	14511	11605	13322	12641	12546	12476	10973	11465	19544	21496	23656	27416	15.3036024	15.69403135	15.86404102	15.98804112	13.93415157	14.36939287	13.82485932	13.5024589	13.70152307	13.62582298	13.61493985	13.60686784	13.42167039	13.48494873	14.25443815	14.39178061	14.52991853	14.74273048	met918	10.16450216	0.117893236	0.599338181	0.508281289	0.413024535	0.443650156	0.39883691	0.594105194	14.76386185	15.62055825	13.67628043	13.61587689	13.72035242	14.55480987	0	1	1	1	1	4	14.23757557	1.036964599	0.165969178	0	0	0	0	CHBrClNO2	19.00500634	black	0.37964908	0.41341362	0.069974598	0.682194014	0.810307083	0.766170067	0.886347957	0.919750538	1.060669084	0.593011167	0.758140582	0.98662134	0.925318129	0.977781587	0.954599691	0.483104199	0.383147108	0.576685599
41391	1	24	1329	4.47	82.945023	388	" Methane, bromodichloro-"	CHBrCl2	935	945	92.30%	75-27-4	 replib	12004	" Methane, bromodichloro-"	CHBrCl2	934	945	92.30%	75-27-4	 w9n11	89133	" Methane, bromodichloro- (CAS)"	CHBrCl2	924	963	92.30%	75-27-4	 w9n11	89137	met_917	195030	198250	240438	249643	81113	112619	63932	57587	67822	45283	56835	61159	53253	53257	81866	99282	107048	124997	17.57333653	17.59696134	17.8753054	17.92950693	16.30764553	16.78109072	15.96425061	15.81345555	16.04946571	15.46668192	15.79449202	15.9002772	15.70057518	15.70068354	16.32097679	16.59924456	16.70789832	16.93153394	met917	12.19047619	0.05785194	1.22420116	1.073191119	1.047986992	1.065986832	0.995959498	1.199506425	17.00608106	17.68186776	15.94239062	15.72048371	15.90741184	16.74622561	0	1	1	1	1	4	16.39967591	1.036976655	0.107199151	0	0	0	0	CHBrCl2	18.55593356	black	0.570305768	0.642073722	0.274962874	0.932442992	0.964594117	0.973125312	1.098763289	1.147354354	1.281078299	0.909357945	1.05093359	1.191392694	1.163693574	1.182315975	1.182180298	0.615485681	0.645197591	0.742076277
1494	1	101	11154	37.434002	73.032219	-937	 Tridecanoic acid	C13H26O2	652	668	45.80%	638-53-9	 mainlib	41104	 Tridecanoic acid	C13H26O2	652	668	45.80%	638-53-9	 w9n11	220947	 Tridecanoic acid	C13H26O2	648	707	45.80%	638-53-9	 replib	9625	met_31	137811	87333	69721	11617	8073	5252	5559	4234	500	5574	500	4678	500	4262	4159	5890	5268	6492	17.07233152	16.41423928	16.08930564	13.50394993	12.97888918	12.3586512	12.44060967	12.04780555	8.965784285	12.44449729	8.965784285	12.19167615	8.965784285	12.05731488	12.02202097	12.52405192	12.36303963	12.66444728	met31	11.35930736	0.077886437	0.0935253	0.756533074	-0.291068394	-0.32434119	-0.280156235	0.031306764	12.94716344	16.52529215	11.15139984	11.20065257	11.01504004	12.51717961	0	1	1	1	1	4	12.48191284	1.037273982	0.1321266	0	0	0	0	C13H26O2	1.950959425	black	-1.418631617	-1.255579027	-0.293262014	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
13714	1	44	10842	36.387001	73.03447	-1647	" 2?,4?-Dimethyl-4?-vinylcyclohexane-1?,2?-diol"	C10H18O2	535	641	24.60%		 w9n11	109701	" 3,7-Dimethylocta-1,7-dien-3,6-diol"	C10H18O2	520	670	14.90%		 w9n11	109242	 Hexamethylene diacrylate	C12H18O4	505	579	9.03%	13048-33-4	 replib	5103	met_227	7823	8951	7488	2288	2427	500	500	500	500	1895	500	500	500	1395	1209	500	500	500	12.93350625	13.12783315	12.87036472	11.15987134	11.24495839	8.965784285	8.965784285	8.965784285	8.965784285	10.88798213	8.965784285	8.965784285	8.965784285	10.44604941	10.23959853	8.965784285	8.965784285	8.965784285	met227	11.94805195	0.063137786	-0.599744017	-0.215773011	-0.907767027	-0.647428228	-0.737943851	-0.949746451	10.45687134	12.97723471	8.965784285	9.606516901	9.88381074	8.965784285	0	1	1	1	1	4	10.07982618	1.037405918	0.114450435	0	0	0	0	C10H18O2	2.007158271	black	-0.143178623	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.457412011	-0.894633495	-0.952450498	-0.505084317	0.635390114	-0.912222436	0.515268452	-0.914764625	-0.937350513	0.568268501	0.471785743
9387	1	13	5340	17.927	123.007935	-441	 6-Methylpyridazin-3-methanol	C6H8N2O	744	746	41.20%		 w9n11	28580	 2-methyl-5-vinylthiophene	C7H8S	728	729	23.70%		 w9n11	28840	 (1'-propenyl)thiophene	C7H8S	673	675	4.60%		 w9n11	28841	met_145	1986	500	4581	2183	1258	1917	2946	2014	1266	2589	1385	971	973	844	1066	1359	913	551	10.95564991	8.965784285	12.16144685	11.09209641	10.29691621	10.90463462	11.52454172	10.97584797	10.30606169	11.33817925	10.43567026	9.923327485	9.926295995	9.721099189	10.05799172	10.40832974	9.83447105	9.105908509	met145	8.952380952	0.176273898	-0.515291452	-0.83493207	-0.354009371	-0.643352523	-0.466957972	-0.723453705	10.76454908	10.69429368	10.93548379	10.56572567	9.901795635	9.7829031	1	0	1	1	1	4	10.37604037	1.037442868	0.204364604	0	0	0	0	C6H8N2O	6.861601774	black	0.609591345	0.527362145	0.569048875	-1.031289174	-0.072865642	-0.128298356	0.039676531	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.11011315	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47324	1	18	6339	21.278999	285.017059	-118	" 1,3-Bis(fluorodimethylsilyl)-2,2,4,4-tetramethyl-1,3-diaza-2,4-disilacyclobutane"	C8H24F2N2Si4	882	900	61.80%		 w9n11	457874	" 5-Imino-7-(4'-chlorophenyl)-2,3-dihydro-5H-thiazolo[3,2-a][1,3]pyridine-6-carbonitrile"	C14H10ClN3S	838	888	13.40%		 w9n11	429072	 2-Chloro-3-methyl-6-(2-thienyl)-5-phenylpyridine	C16H12ClNS	822	839	7.71%		 w9n11	423923	met_1045	5448	24360	14387	17851	16995	10038	9074	10037	6601	19141	5330	9233	6192	13896	14740	10363	8349	10997	12.41151099	14.57222651	13.81247817	14.12371727	14.05282274	13.29318423	13.14752294	13.2930405	12.68846888	14.22437858	12.37991982	13.17258377	12.59618976	13.76238204	13.8474489	13.33915409	13.02738769	13.42482239	met1045	10.52813853	0.104101321	0.337741393	-0.048122038	0.235658945	0.353661059	0.299429335	0.237596464	13.82324142	13.59873856	13.04301078	13.25896072	13.4020069	13.26378806	1	1	1	1	1	5	13.313301	1.038303078	0.153531744	0	0	0	0	C8H24F2N2Si4	13.39428885	black	-0.464710033	0.244350613	0.075993306	0.406095261	0.403498452	0.203630466	0.262603236	0.307694304	0.136679294	0.544461541	0.055053447	0.298773017	0.113429067	0.46977115	0.477782961	0.277103282	0.176164095	0.259522015
46792	1	92	12867	43.181999	209.117371	-1302	" 6-(Thienyl)cyclohexa[b][1,5]naphthridine"	C16H14N2S	630	668	18.40%		 w9n11	370288	 2-Acetamido-3-(4-hydroxy-3-methyloxyphenyl)propenoic acid	C12H13NO5	622	959	13.70%		 w9n11	326217	 2-Methyl-4-(4-methoxyphenyl)-1(2H)-isoquinolone	C17H15NO2	622	654	13.70%		 w9n11	367222	met_1019	156162	130108	112123	76564	57315	44042	23716	21013	15341	33043	23917	16001	27474	25296	27657	52130	44689	61345	17.25268391	16.98935015	16.77472273	16.22437858	15.80662514	15.42659236	14.53357308	14.35899453	13.90510491	15.01205706	14.54574882	13.96587445	14.74577935	14.62662165	14.75535705	15.66982624	15.44763214	15.90465814	met1019	17.52380952	0.007539211	0.893818437	0.887767527	0.578802375	0.724811148	0.65114552	0.903376103	15.8191987	17.00558559	14.26589084	14.50789344	14.70925269	15.67403884	0	1	1	1	1	4	15.23253228	1.038514044	0.048467697	0	0	1	1	C16H14N2S	4.842697787	black	0.875529556	0.891020147	0.896752877	0.991496017	0.894633861	0.795325432	0.657579489	0.605097953	0.473729683	0.768682183	0.65721161	0.527542768	0.720724814	0.716935059	0.736773572	0.924314418	0.844123129	0.941690763
17639	1	45	12867	43.181999	209.117371	-1449	" (2R,3S,5S)-2-tert-Butyldimethylsiloxymethyl-5-cyano-3-vinylpyrrolidine"	C14H26N2OSi	568	744	29.60%		 w9n11	369396	" (2R,3S,5R/S)-2-tert-Butyldimethylsiloxymethyl-5-cyano-3-vinylpyrrolidine"	C14H26N2OSi	564	739	25.00%		 w9n11	369395	" 2,3-Dihydro-5H,10aH-thiazolo[2,3-b](1,3)benzothiazine"	C10H11NS2	558	692	19.60%		 w9n11	206403	met_306	156162	130108	112123	76564	57315	44042	23716	21013	15341	33043	23917	16001	27474	25296	27657	52130	44689	61345	17.25268391	16.98935015	16.77472273	16.22437858	15.80662514	15.42659236	14.53357308	14.35899453	13.90510491	15.01205706	14.54574882	13.96587445	14.74577935	14.62662165	14.75535705	15.66982624	15.44763214	15.90465814	met306	17.52380952	0.007539211	0.893818437	0.887767527	0.578802375	0.724811148	0.65114552	0.903376103	15.8191987	17.00558559	14.26589084	14.50789344	14.70925269	15.67403884	0	1	1	1	1	4	15.23253228	1.038514044	0.048467697	0	0	1	1	C14H26N2OSi	4.842697787	black	-1.418631617	-1.255579027	-1.266897303	-0.126513278	-0.078312739	0.203630466	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24178	0.942235	115	12867	43.181999	209.117371	-141	" 1-Amino-2-iodo-5,5-dimethylcyclohexen-3-one"	C8H12INO	809	920	44.40%		 w9n11	365684	" 1,7-Dimethyl-4-propioamido-2,6,13-trioxapentacyclo[5.5.1.0(3,11).0(5,9).0(8,12)]tridecane"	C14H19NO4	807	918	40.90%		 w9n11	366518	" 1,2,3,4,6,7-Hexahydro-6-phenyl-8(9H)-pyrido[1,2-a]indolone"	C18H19NO	783	891	13.70%	141346-15-8	 w9n11	367475	met_471	156162	130108	112123	76564	57315	44042	23716	21013	15341	33043	23917	16001	27474	25296	27657	52130	44689	61345	17.25268391	16.98935015	16.77472273	16.22437858	15.80662514	15.42659236	14.53357308	14.35899453	13.90510491	15.01205706	14.54574882	13.96587445	14.74577935	14.62662165	14.75535705	15.66982624	15.44763214	15.90465814	met471	17.52380952	0.007539211	0.893818437	0.887767527	0.578802375	0.724811148	0.65114552	0.903376103	15.8191987	17.00558559	14.26589084	14.50789344	14.70925269	15.67403884	0	1	1	1	1	4	15.23253228	1.038514044	0.048467697	0	0	1	1	C8H12INO	4.842697787	black	-1.418631617	-1.255579027	-1.266897303	-0.635549604	-1.021077498	-0.368249401	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
14424	0.907397	203	13068	43.856003	251.133591	-281	" (9 R / S)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one"	C15H22O5	596	686	89.30%		 w9n11	414931	 [Bis(trimethylsilyl)methyl](phenyl)silane	C13H26Si3	459	597	3.24%		 w9n11	368879	" 6-(1-propoxy)[1]benzothieno[2,3-c]quinoline"	C18H15NOS	453	564	2.55%	115172-82-2	 w9n11	446223	met_243	41953	32462	19248	20088	14934	10248	2496	6071	500	20210	9201	7885	9138	6946	9154	21126	15347	22830	15.35648636	14.98646427	14.23242093	14.29404631	13.86631302	13.32305476	11.28540222	12.56771846	8.965784285	14.3027817	13.16757495	12.94489504	13.15766273	12.7619667	13.16018658	14.36673201	13.90566905	14.47864324	met243	13.9047619	0.030718309	0.338914935	0.29936846	-0.352447454	0.24581702	0.357978104	0.510142491	13.8278047	14.85845718	10.93963499	13.47175056	13.02660533	14.2503481	0	1	1	1	0	3	13.30935923	1.03895345	0.069808484	0	0	1	1	C15H22O5	5.726321913	black	-1.118894157	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	0.16810958	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.72769987
37986	1	46	12180	40.877003	84.966011	-903	" Butane,1,2,4-trichloro-heptafluoro-"	C4Cl3F7	532	734	42.30%	335-45-5	 mainlib	55245	" Butane,1,2,4-trichloro-heptafluoro-"	C4Cl3F7	532	734	42.30%	335-45-5	 w9n11	424897	" Butane,1,2,4-trichloro-heptafluoro-"	C4Cl3F7	532	734	42.30%	335-45-5	 w9n11	424898	met_862	4222	7754	6326	1579	5158	8681	9372	2715	1856	814	3821	1215	3301	2392	1323	500	10508	7886	12.04371086	12.92072502	12.62707784	10.62479546	12.33259606	13.08364553	13.19414124	11.40673648	10.857981	9.668884984	11.89973454	10.2467406	11.68868742	11.22400167	10.36959735	8.965784285	13.35920049	12.945078	met862	2.216450216	0.898754296	-0.167227994	-0.338823032	-0.104376807	-0.304482641	-0.45858014	-0.180686354	12.01367901	12.53050457	11.81961957	10.60512004	11.09409548	11.75668759	0	1	1	1	1	4	11.56120545	1.03913723	0.902919052	0	0	0	0	C4Cl3F7	2.078577312	black	-0.318823769	-0.170572078	-0.182540234	-0.01945788	-0.019439318	0.095292876	0.077540558	0.071453951	0.000585394	0.688011648	0.069466051	0.220578245	0.040851434	0.051890629	0.062231412	0.160856825	0.047657775	0.009570409
46138	1	15	11909	39.966999	219.174332	138	" 5-(Butylcarbamoyl)benzo[1,2-c]-1,2,5-oxadiazole"	C11H13N3O2	938	978	59.40%		 w9n11	233416	 3-(p-Methylphenyl)quinoline	C16H13N	894	933	12.90%		 w9n11	234518	" 6-Methoxy-4-methyl-2,5,8(1H)-quinoneone"	C11H9NO4	883	921	8.83%		 w9n11	233305	met_1005	5614	6566	5181	30637	40713	21905	39560	35302	35783	17063	13236	15385	16110	38523	35914	26532	27813	82167	12.45481335	12.68079903	12.33901487	14.90298741	15.31320191	14.41897259	15.27175481	15.1074623	15.12698673	14.0585837	13.69217958	13.90923682	13.97566887	15.23343244	15.13225872	14.69544581	14.76347175	16.32627147	met1005	16.65800866	0.010625801	0.63185942	-0.348887452	0.831363746	0.745973733	0.47612418	0.788903192	14.87838731	12.49154242	15.16873461	13.8866667	14.78045335	15.26172968	1	0	1	1	0	3	14.31782535	1.039151334	0.048467697	0	0	1	1	C11H13N3O2	5.48388264	black	-0.452722124	-0.261675851	-0.33226438	0.623257984	0.756455456	0.515864819	0.867935698	0.8139222	0.812233339	0.497266351	0.41989662	0.511209568	0.503155461	0.890476891	0.844288847	0.653735879	0.655302898	1.057670799
31407	1	30	4412	14.814	56.062111	-349	 cis-9-oxabicyclo[6.1.0]non-2-ene	C8H12O	755	876	39.60%	57338-09-7	 w9n11	29168	 Octanal (CAS)	C8H16O	750	754	31.90%	124-13-0	 w9n11	34154	 Octanal	C8H16O	748	755	31.90%	124-13-0	 replib	907	met_744	42595	32816	33911	30779	83749	22080	20544	17941	23451	31879	27449	21320	16154	30077	28686	25750	22393	24724	15.37839647	15.00211178	15.04946571	14.90965874	16.35378434	14.43045255	14.32642949	14.13097269	14.51736182	14.96031875	14.74446597	14.37991982	13.97960382	14.87637305	14.80805919	14.65228481	14.4507602	14.59362455	met744	12.20779221	0.057490549	0.730675458	0.378246263	0.594458721	0.681478682	0.704453367	0.597263998	15.23129854	15.14332465	14.32492133	14.69490151	14.55467869	14.56555652	1	1	1	1	1	5	14.65667654	1.039205478	0.106894948	0	0	0	0	C8H12O	3.784400635	black	0.681062459	0.817685087	0.545986507	1.138341647	1.08922984	1.077912191	1.254021731	1.28434174	1.373722545	1.155076099	1.291231134	1.331377427	1.402721948	1.389698436	1.363977336	0.75846704	0.880832104	1.091206394
8155	1	78	11840	39.736	185.153412	-779	 3H-Phenothiazinone	C12H7NOS	600	868	34.90%	581-30-6	 w9n11	217743	" (E)-2-[-3'-cyanoprop-2'-enyl]-1H-isoindole-1,3(2H)-dione"	C12H8N2O2	594	705	27.40%	117903-85-2	 w9n11	214786	 5-Ethoxycarbonylmethyl-4-ethyl-2-methyl-3(2H)furanone	C11H16O4	587	718	21.00%		 w9n11	214547	met_122	75080	82706	65300	31009	18395	12358	11116	6829	5302	10756	5411	6632	8214	7806	5491	13836	10286	20151	16.19614103	16.33570437	15.99479537	14.92039938	14.16702606	13.59315766	13.44035012	12.73745862	12.37232095	13.39285404	12.40167953	12.69522829	13.00386923	12.93036775	12.4228532	13.7561393	13.32839444	14.29856381	met122	13.67965368	0.03342666	0.450139175	0.659945232	0.18260995	0.177276827	0.176658596	0.384003939	14.22686103	16.17554693	12.85004323	12.82992062	12.78569673	13.79436585	0	1	1	1	1	4	13.68711467	1.039434634	0.07320101	0	0	1	1	C12H7NOS	4.659588585	black	1.23482744	1.174876181	1.235422038	0.943947914	0.947817596	1.029192521	1.056787733	1.075626032	1.056817229	1.090719939	1.061201544	1.096787397	1.14231678	1.069577552	1.101386373	1.029725793	1.006666222	0.987247685
18820	0.776806	211	11840	39.736	185.153412	-1210	 3H-Phenothiazinone	C12H7NOS	589	921	40.40%	581-30-6	 w9n11	217743	" (E)-2-[-3'-cyanoprop-2'-enyl]-1H-isoindole-1,3(2H)-dione"	C12H8N2O2	553	665	9.97%	117903-85-2	 w9n11	214786	 Tetradecanoic acid	C14H28O2	549	690	8.42%	544-63-8	 replib	9621	met_323	75080	82706	65300	31009	18395	12358	11116	6829	5302	10756	5411	6632	8214	7806	5491	13836	10286	20151	16.19614103	16.33570437	15.99479537	14.92039938	14.16702606	13.59315766	13.44035012	12.73745862	12.37232095	13.39285404	12.40167953	12.69522829	13.00386923	12.93036775	12.4228532	13.7561393	13.32839444	14.29856381	met323	13.67965368	0.03342666	0.450139175	0.659945232	0.18260995	0.177276827	0.176658596	0.384003939	14.22686103	16.17554693	12.85004323	12.82992062	12.78569673	13.79436585	0	1	1	1	1	4	13.68711467	1.039434634	0.07320101	0	0	1	1	C12H7NOS	4.659588585	black	1.250989266	1.341951778	1.464822461	0.714801527	0.551267724	0.421570094	0.614852845	0.554264274	0.521784924	0.659142643	0.54759779	-0.91438692	-0.912222436	-0.902007961	0.495248103	0.542309969	0.591114167	0.570338232
21426	0.999998	225	12510	41.984001	73.030716	-324	" (Z)-6-Ethylidene-6H-dibenzo[b,d]thiopyran 5-oxide"	C15H12OS	773	805	69.30%	87221-22-5	 w9n11	295964	" 2,5-Dichloro-3,4-bis(methoxycarbonyl)furan"	C8H6Cl2O5	717	737	13.20%		 w9n11	327732	" (E)-3-(4-Chlorophenylmethylene)-2,2-diethyltetrahydrofuran"	C15H19ClO	702	736	8.00%		 w9n11	324027	met_396	158027	121135	97812	62771	61656	59458	36893	37789	35354	500	38927	36941	41417	34002	37080	65629	67768	72360	17.26981155	16.88625624	16.57772385	15.93781057	15.91195368	15.85958332	15.17105949	15.20567872	15.10958583	8.965784285	15.24848354	15.1729353	15.33793544	15.05333199	15.17835362	16.00204583	16.04831657	16.14290479	met396	17.24675325	0.008417914	0.917060406	0.86195988	0.829326173	0.861475629	0.258591985	1.011234521	15.90311585	16.91126388	15.16210801	13.12906771	15.18987368	16.0644224	0	1	1	1	0	3	15.29134714	1.04000751	0.048467697	0	0	1	1	C15H12OS	1.739489193	black	1.163775096	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
27766	0.912727	41	12510	41.984001	73.030716	-642	 (E)-2-Chlorocycloutetradec-1-enecarbaldehydyde	C15H25ClO	694	812	32.90%		 w9n11	341654	" 1-[?-chlorostyryl]-1,3-dihydroisobenzofuran"	C16H13ClO	683	804	22.60%	128445-85-2	 w9n11	341774	 Sulfur	S8	682	918	21.70%	7704-34-9	 w9n11	343000	met_577	158027	121135	97812	62771	61656	59458	36893	37789	35354	500	38927	36941	41417	34002	37080	65629	67768	72360	17.26981155	16.88625624	16.57772385	15.93781057	15.91195368	15.85958332	15.17105949	15.20567872	15.10958583	8.965784285	15.24848354	15.1729353	15.33793544	15.05333199	15.17835362	16.00204583	16.04831657	16.14290479	met577	17.24675325	0.008417914	0.917060406	0.86195988	0.829326173	0.861475629	0.258591985	1.011234521	15.90311585	16.91126388	15.16210801	13.12906771	15.18987368	16.0644224	0	1	1	1	0	3	15.29134714	1.04000751	0.048467697	0	0	1	1	C15H25ClO	1.739489193	black	0.898711046	0.969046484	1.04880061	0.89654908	0.705412663	0.513262533	0.732113143	0.5335493	0.452159358	0.569877111	0.498664399	0.558016454	0.643572649	0.715038662	0.577930293	0.805877427	0.721091936	0.8958853
19614	1	33	11859	39.799999	143.102081	-760	" 1a,2,3,7b-tetrahydro-7b-(methylsulfinyl)-1H-cyclopropa[a]naphthalene"	C12H14OS	557	886	40.40%	126787-86-8	 w9n11	197554	" 1a,2,3,7b-tetrahydro-7b-(methylsulfinyl)-1H-cyclopropa[a]naphthalene"	C12H14OS	557	886	40.40%	126745-39-9	 w9n11	197555	" 1a,2,3,7b-tetrahydro-7b-(phenylsulfinyl)-1H-cyclopropa[a]naphthalene"	C17H16OS	506	762	8.14%	126745-29-7	 w9n11	376325	met_334	500	500	500	1094	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	10.09539702	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met334	10.97835498	0.089047706	-0.911378195	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.342321864	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.041997171	0.137896733	0	0	0	0	C12H14OS	3.595529764	black	-1.418631617	1.834670862	1.354607843	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
1705	1	5	1969	6.617	57.069889	-283	 Butyl isobutyl ether	C8H18O	857	917	12.70%		 w9n11	37512	" 1,3-Dioxolan-2-one, 4-methyl- (CAS)"	C4H6O3	846	904	8.69%	108-32-7	 w9n11	11913	 n-Butyl ether	C8H18O	846	900	8.69%	142-96-1	 replib	5779	met_37	1857	500	28345	500	18802	14316	500	11779	500	500	10018	14505	19456	12933	35526	500	500	18839	10.8587581	8.965784285	14.79080665	8.965784285	14.19859851	13.80534083	8.965784285	13.52392944	8.965784285	8.965784285	13.2903069	13.82426268	14.24792751	13.65876935	15.11658764	8.965784285	8.965784285	14.20143477	met37	6.060606061	0.416435337	-0.080430639	-0.601031303	-0.483855999	0.620010209	-0.052526843	-0.469661277	12.32324121	11.53844968	10.485166	12.02678462	14.34109483	10.71100111	1	1	1	0	1	4	11.82049925	1.042531364	0.449170055	0	0	0	0	C8H18O	8.624737645	black	-1.418631617	-0.168303951	-0.411913609	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
31879	1	12	3513	11.798	59.049061	-211	" Silane, dimethyl-"	C2H8Si	845	916	54.20%	1111-74-6	 w9n11	965	" Silane, dimethyl-"	C2H8Si	845	916	54.20%	1111-74-6	 mainlib	29881	" Silane, dimethyl-"	C2H8Si	843	914	54.20%	1111-74-6	 w9n11	964	met_755	9387	10888	12243	10135	9406	4539	4237	2909	2774	3547	3589	3574	2595	3805	3908	10904	6946	9762	13.19644844	13.41045135	13.5796695	13.30705847	13.19936562	12.14815877	12.04882741	11.50630758	11.43775207	11.79238361	11.80936621	11.80332392	11.34151882	11.89368074	11.93221475	13.41256985	12.7619667	13.25296104	met755	12.27705628	0.05606585	0.076356687	-0.100795087	-0.150369299	-0.124751314	-0.115833741	0.204215551	12.88486095	13.3955231	11.66429569	11.80169125	11.72247144	13.14249919	0	1	1	1	0	3	12.34529613	1.043706106	0.105147719	0	0	0	0	C2H8Si	5.005006018	black	0.695558357	0.72535475	0.76113007	0.74219875	0.852125601	0.764799665	0.929494605	0.815651591	0.797801864	0.882108006	0.834938116	0.73051698	0.901654383	0.961597529	0.931044502	0.825174112	0.811891766	0.829440718
33379	1	46	6945	23.312	67.054291	-301	" 1,10-Decanediol"	C10H22O2	844	849	15.20%	112-47-0	 replib	4943	" 1,10-Decanediol"	C10H22O2	844	849	15.20%	112-47-0	 w9n11	117701	" 1,9-Nonanediol"	C9H20O2	838	853	11.90%	3937-56-2	 replib	986	met_802	140241	133889	133767	145254	418991	73489	75253	68360	71334	104346	106979	80662	70698	107007	137880	125245	87458	98538	17.09754866	17.03067791	17.02936272	17.14821837	18.67655973	16.1652407	16.19946148	16.06086478	16.12230225	16.67101577	16.7069681	16.29960156	16.10938178	16.70734565	17.07305368	16.93439348	16.41630274	16.58839257	met802	13.33333333	0.03803761	1.315821821	0.900655115	1.100064641	1.271962907	1.233184805	1.172239108	17.33000627	17.05252977	16.12754284	16.55919514	16.62992704	16.64636293	1	1	1	1	1	5	16.60311154	1.043780632	0.079446569	0	0	1	1	C10H22O2	2.876385166	black	0.800901882	0.875860848	0.635658965	1.187070223	1.187314125	1.288771391	1.445694697	1.451507361	1.700783548	1.276795869	1.407730918	1.518898244	1.605018481	1.550610209	1.529228976	0.969149676	1.038177821	1.066304001
2644	1	18	6559	22.017	82.073067	-642	" 1-cyclopentene-1-carboxylil acid, 2-methyl-5-oxo-, methyl ester"	C8H10O3	695	754	63.80%	23260-43-7	 w9n11	74512	 (4S)-4-[(4-Imidazolyl)methyl]-2-oxazolidinone	C7H9N3O2	655	878	14.80%		 w9n11	101206	" 12-oxa-1,3-diazatricyclo[6.2.1.0(3,8)]dodec-5-ene"	C9H14N2O	639	797	8.52%	132287-08-2	 w9n11	98972	met_53	2786	500	1507	500	1203	857	500	500	500	500	500	500	500	500	500	500	500	500	11.44397954	8.965784285	10.5574637	8.965784285	10.23242093	9.743151394	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met53	7.861471861	0.248428966	-0.826206283	-0.938009126	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.647118869	10.32240918	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.237109263	1.044387221	0.278775362	0	0	0	0	C8H10O3	3.727713449	black	1.367983198	1.276037832	1.318914359	1.363005361	1.325209705	1.342161936	1.374951853	1.32251383	1.254090805	1.447651033	1.317498869	1.272215392	1.353731431	1.362435053	1.354634011	1.395447777	1.374546487	1.353074239
7192	1	80	10973	36.827003	225.059784	752	" 2-(tert-Butyldimethylsilyloxy)-4,5-dimethoxybenzyl alcohol"	C15H26O3Si	923	934	98.80%		 w9n11	415043	 N-(p-Nitrobenzoyl)glycine	C9H8N2O5	660	832	0.98%		 w9n11	247875	 Isovalerate of epoxyisolancerotetraol	C21H34O6	588	594	0.13%		 w9n11	647445	met_95	3306	3383	2904	1843	2560	1844	1642	1453	1564	2704	1497	500	1500	500	500	1608	1635	1539	11.69087101	11.72408746	11.50382574	10.84784036	11.32192809	10.84862294	10.68123841	10.50481899	10.6110248	11.40087944	10.54785851	8.965784285	10.55074679	8.965784285	8.965784285	10.65105169	10.67507492	10.58777752	met95	5.731601732	0.453917711	-0.447477437	-0.581839326	-0.449757716	-0.760405355	-0.542657123	-0.48777345	11.00613046	11.63959474	10.5990274	10.30484074	9.494105118	10.63796804	0	1	1	1	1	4	10.53510721	1.044709868	0.488141665	0	0	0	0	C15H26O3Si	6.111270689	black	-0.262185417	-0.033820465	0.053623808	0.202235374	-0.039500074	-0.052675103	0.192529749	0.118566808	0.101181163	0.015080063	-0.049303353	-0.043152856	0.114480903	-0.111699816	-0.025503259	0.07227271	0.083409863	-0.132523953
30992	1	24	696	2.346	68.061813	-104	" 2,3-Pentadiene"	C5H8	901	901	57.10%	591-96-8	 w9n11	1424	" 2,3-Pentadiene"	C5H8	901	901	57.10%	591-96-8	 mainlib	33362	" 2,3-Pentadiene"	C5H8	894	894	57.10%	591-96-8	 w9n11	1423	met_729	4.55E+06	3.34E+06	3.26E+06	7.53E+06	7.18E+06	7.11E+06	6.71E+06	6.28E+06	6.29E+06	252228	4.54E+06	4.39E+06	4.37E+06	4.44E+06	3.98E+06	3.24E+06	4.18E+06	4.75E+06	22.11743511	21.67141667	21.63644053	22.84421843	22.77555241	22.76141813	22.67788134	22.58233313	22.58462859	17.94436891	22.11426087	22.06578951	22.05920185	22.08212825	21.924337	21.62756238	21.99507151	22.17949608	met729	16.83116883	0.009924167	2.837370234	2.203249361	2.918704159	2.805943211	2.409418749	2.63256249	22.79372966	21.80843077	22.61494768	20.70813976	22.02188903	21.93404333	1	1	1	1	1	5	21.81749012	1.044745731	0.048467697	0	0	1	1	C5H8	29.0118555	black	0.555708372	0.592094687	0.66131665	-0.247231567	-0.061059357	0.180830146	-0.062298635	-0.05781183	-0.048430685	1.232371343	1.403821008	1.395509504	1.601044061	1.500681811	1.464508979	1.2705969	1.36831158	1.355854555
29770	1	37	13788	46.271999	85.101402	-733	" 1-(2',2'-dimethylcyclopropyl)-2,2,3,3,6,6-hexamethyl-4,5,6,7,8-tetrahydroindan-4-one"	C20H32O	743	850	16.40%	134056-01-2	 w9n11	433719	" 3,3-Dimethyl-3,4,7,12-tetrahydrobenzo[a]anthracene-7,12-dione"	C20H16O2	741	847	15.20%		 w9n11	433513	" 12,13-dimethoxypodocarpa-8,11,13-triene"	C19H28O2	737	844	12.80%	79577-90-5	 w9n11	433334	met_646	500	309885	500	500	500	14915	500	500	500	500	500	14197	500	500	5422	500	500	500	8.965784285	18.2413734	8.965784285	8.965784285	8.965784285	13.86447636	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.79329848	8.965784285	8.965784285	12.4046094	8.965784285	8.965784285	8.965784285	met646	4.519480519	0.606742068	-0.563429961	-0.486515491	-0.907767027	-0.582677666	-0.456280835	-0.949746451	10.59868164	12.05764732	8.965784285	10.57495568	10.11205932	8.965784285	0	1	1	1	1	4	10.13524618	1.045725131	0.638551846	0	0	0	0	C20H32O	1.839155512	black	1.420342423	1.605925036	1.459102349	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	1.266436236	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	0.876362725	0.947611173
43538	1	21	11272	37.830002	135.080917	105	 1-(Dimethylphenylsilyl)-prop-2-yne	C11H14Si	781	827	90.90%		 w9n11	118166	 8-Hydroxy-3-methylquinoline	C10H9NO	629	959	2.47%		 w9n11	85426	" 5-(4-Methoxybenzoyl)-2-(phenyl)-1,4,5,6-tetrahydropyrimidine"	C18H18N2O2	629	764	2.47%		 w9n11	449188	met_954	20554	12316	6943	8686	5803	4998	500	5798	2913	5726	6559	500	8013	4015	500	7686	9154	9877	14.32713156	13.58824615	12.76134346	13.08447624	12.50258321	12.28713519	8.965784285	12.50133962	11.50828999	12.48331195	12.67926016	8.965784285	12.96812676	11.97118427	8.965784285	12.90801726	13.16018658	13.26985719	met954	10.35497836	0.110477269	0.00348654	-0.056178205	-0.344170215	-0.246250183	-0.242419854	0.195695962	12.62473155	13.55890706	10.99180463	11.3761188	11.30169844	13.11268701	0	1	1	1	0	3	12.06824319	1.046111795	0.161149479	0	0	0	0	C11H14Si	3.570735127	black	1.151153483	1.092698521	1.159914862	1.201135891	1.224849677	1.257105247	1.253802264	1.217979018	1.154743479	1.388992858	1.236395331	1.203008033	1.313444071	1.263767278	1.245665513	1.378724958	1.35300003	1.319079794
13198	1	37	10836	36.367001	105.044586	-1558	" 2,2-Dimethyl-4-[4'-methylphenylsulfonyl]-5-oxo-10,11-bis(benzoyloxy)-7,8-bis(trimethylsilyl)-(octahydro)-1,3-dioxolo[4,5-c]phenanthridine"	C43H49NO9SSi2	473	618	20.40%		 w9n11	815827	 1-(?-d-Arabinofuranosyl)-4-O-difluoromethyluracil	C10H12F2N2O6	446	459	6.00%	102302-66-9	 mainlib	40964	 1-(?-d-Arabinofuranosyl)-4-O-difluoromethyluracil	C10H12F2N2O6	446	459	6.00%	102302-66-9	 w9n11	446968	met_210	6753	6353	5397	2625	3530	1994	2275	500	500	2735	3246	2858	500	2517	3728	500	500	2923	12.72131284	12.6332223	12.39794197	11.35810171	11.78545247	10.96144969	11.15165083	8.965784285	8.965784285	11.41732512	11.66444728	11.4807902	8.965784285	11.2974895	11.86418614	8.965784285	8.965784285	11.51323411	met210	7.116883117	0.31017313	-0.346379254	-0.32309517	-0.700134957	-0.411783379	-0.195856417	-0.716156967	11.36833462	12.58415904	9.694406466	11.5208542	10.70915331	9.814934228	0	1	0	1	1	3	10.86470145	1.046354994	0.341694789	0	0	0	0	C43H49NO9SSi2	2.888458853	black	0.818052322	0.668016533	0.754793543	0.319723976	0.450399608	0.320559502	0.327669667	0.262005586	0.253320689	0.560287122	0.481623725	0.389976475	0.532343942	0.642413866	0.553792418	0.425231515	0.490084362	0.36475146
29409	1	162	13177	44.222	85.101273	-1051	" [5H,11H)-[1]-(3',4'-Dimethyl)benzoxepino[4,3-b]indol-6-one"	C18H15NO2	521	755	62.90%		 w9n11	401528	 3-Cyano-2-methyl-6-phenyl-4-(piperidino)pyridine	C18H19N3	477	736	13.60%		 w9n11	401597	 2-(2-Benzimidazolyl)carbonylbenzoic acid	C15H10N2O3	456	927	5.79%		 w9n11	369466	met_630	68287	500	500	500	500	19831	500	12495	500	500	500	9364	500	500	5248	500	500	500	16.05932333	8.965784285	8.965784285	8.965784285	8.965784285	14.27546981	8.965784285	13.60906328	8.965784285	8.965784285	8.965784285	13.19290922	8.965784285	8.965784285	12.357552	8.965784285	8.965784285	8.965784285	met630	4.25974026	0.641572199	-0.525433987	-0.659106334	-0.475938486	-0.587152209	-0.513994401	-0.949746451	10.73567946	11.3302973	10.51354395	10.37482593	10.09637352	8.965784285	0	1	1	1	1	4	10.256165	1.046753778	0.661087703	0	0	0	0	C18H15NO2	1.924410316	black	-1.418631617	-0.31095476	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
16358	0.997	61	12026	40.360001	77.038513	-374	" 6-Ethynyl-5,5'-dimethyl-2,2'-bipyridine"	C14H12N2	523	607	77.00%		 w9n11	205044	" 6b,8,9,9a-Tetrahydro-7H-cyclopent[a]acenaphthylene-6b,9a-diol"	C15H14O2	395	493	3.30%	121691-50-7	 w9n11	256489	" (E)-4-Hexenoic acid, 2-acetyl-2-(1-buten-3-yl)-, ethyl ester"	C14H22O3	380	401	2.00%		 mainlib	12175	met_270	500	500	29900	500	7980	500	500	500	500	500	500	4607	500	500	500	500	7854	500	8.965784285	8.965784285	14.86785786	8.965784285	12.96217303	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.16961188	8.965784285	8.965784285	8.965784285	8.965784285	12.93921188	8.965784285	met270	1.922077922	0.926723684	-0.643259606	-0.768599852	-0.907767027	-0.909665007	-0.612360814	-0.584206672	10.29791387	10.93314214	8.965784285	10.03372682	8.965784285	10.29026015	0	1	1	1	1	4	9.837739536	1.04677643	0.928436667	0	0	0	0	C14H12N2	1.908783724	black	0.173169543	-0.117925631	0.407638368	-1.031289174	-0.576416851	-0.996562187	-0.929047357	-0.899620229	-0.891448804	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.746432042	-0.183317623	-0.815935469	-0.944790729	-0.967098111
33874	1	29	1795	6.033	74.03582	181	" Butanoic acid, 3-methyl-, methyl ester (CAS)"	C6H12O2	852	857	91.40%	556-24-1	 w9n11	22136	" Butanoic acid, 3-methyl-, methyl ester (CAS)"	C6H12O2	851	855	91.40%	556-24-1	 w9n11	22130	" Butanoic acid, 3-methyl-, methyl ester (CAS)"	C6H12O2	849	880	91.40%	556-24-1	 w9n11	22137	met_809	500	500	1317	26954	43801	75289	500	500	500	51377	114645	129942	1.02E+06	869533	960420	498118	586312	484845	8.965784285	8.965784285	10.36303963	14.71821177	15.41867619	16.20015148	8.965784285	8.965784285	8.965784285	15.64883503	16.80681391	16.98750829	19.96013772	19.72988126	19.87330592	18.92612802	19.16130906	18.88716408	met809	18.32034632	0.005479569	0.789209395	-1.184655156	-0.907767027	2.189003413	1.21157306	1.819919281	15.44567981	9.431536067	8.965784285	16.48105241	19.85444163	18.99153372	1	1	0	0	0	2	14.74486962	1.047529087	0.048467697	0	0	1	1	C6H12O2	12.27180839	black	0.94549429	1.035558456	0.74755832	1.371197601	1.347764509	1.476335518	1.654188435	1.661030419	1.815891193	1.421211998	1.606661529	1.703056232	1.776499173	1.74831976	1.720535648	1.032873744	1.121556586	1.225156389
1697	1	5	918	3.091	75.998131	258	" 1,6-Bis(perfluorophenoxy)hexa-2,4-diyne"	C18H4F10O2	982	982	52.20%		 w9n11	726653	 4-Formyl-3-(phenyl)sydnone	C9H6N2O3	975	975	40.00%		 w9n11	154262	 (-)-(S)-(2-D1)GLYCINE	C2H4DNO2	893	893	4.08%	62061-52-3	 w9n11	2780	met_35	6041	4951	3918	7704	7758	10863	17217	16493	18069	5126	3691	2039	42908	40983	44337	500	500	500	12.56057167	12.27350423	11.93590168	12.91139199	12.92146906	13.40713496	14.07154616	14.00956622	14.14122904	12.32361776	11.84979602	10.99364606	15.38895904	15.32273797	15.43622354	8.965784285	8.965784285	8.965784285	met35	18.0952381	0.005998546	0.130053097	-0.412680788	0.524222911	0.916483177	-0.139511661	-0.949746451	13.07999867	12.2566592	14.07411381	11.72235328	15.38264018	8.965784285	1	0	1	0	1	3	12.48031015	1.048050771	0.048467697	0	0	1	1	C18H4F10O2	24.58690747	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.627448603	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
9786	1	59	10385	34.854	221.084229	-274	" 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole"	C19H25N3	658	891	86.00%		 w9n11	452031	" Diethyl 2,5-hexanofuran-3,4-dicarboxylate"	C16H22O5	536	725	4.25%	112538-18-8	 w9n11	448373	" Ethyl (2-phenyl-6-methylimidazo[1,2-a]pyridin-3-yl)acetate"	C18H18N2O2	526	712	3.00%		 w9n11	449217	met_152	9909	6370	6235	5324	7780	7862	5249	4922	3554	3850	5312	500	5784	3761	6496	4306	5005	6976	13.27452376	12.63707766	12.60617384	12.37829486	12.92555444	12.94068065	12.35782688	12.26502894	11.79522797	11.91064273	12.37503943	8.965784285	12.49785184	11.87690059	12.66533592	12.0721326	12.28915435	12.76818432	met152	12.15584416	0.05858106	0.03779098	-0.25246885	-0.01744517	0.052253883	-0.324952372	-0.007809778	12.74817665	12.83925842	12.13936126	11.08382215	12.34669612	12.37649043	0	1	1	1	1	4	12.15712567	1.048617658	0.108364964	0	0	0	0	C19H25N3	6.343152264	black	-0.75755695	-0.772045066	-0.867206134	-0.844343073	-0.849792356	-0.922278767	-0.929047357	-0.899620229	-0.894633495	-0.91330873	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.839705818	-0.944790729	-0.846236987
25574	1	97	12759	42.818996	221.089249	-623	 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone	C18H14ClNO	605	710	74.40%		 w9n11	451531	" 1,1,1,3,3,5,5,7,7-Nonamethyltetrasiloxane"	C9H28O3Si4	543	811	12.70%		 w9n11	452365	" 2,2-Dimethyl-7-ethoxy-4-chromanone Ethylene Dithioketal"	C15H20O2S2	517	677	3.80%	136545-73-8	 w9n11	453260	met_498	24938	25586	26021	21416	16285	12982	11831	10795	9838	21621	10110	7363	500	7893	8418	15020	11185	11743	14.60605815	14.643067	14.66738879	14.38640142	13.9912561	13.66422504	13.5302844	13.39807562	13.26414934	14.40014563	13.30349538	12.84607799	8.965784285	12.94635803	13.03926179	13.87459719	13.44927764	13.5195134	met498	10.26839827	0.113794785	0.390697858	0.239667357	0.334946362	-0.142862385	0.370314168	0.334654337	14.01396085	14.63883798	13.39750312	13.516573	11.65046804	13.61446274	0	1	1	1	1	4	13.36356898	1.048669025	0.162094017	0	0	0	0	C18H14ClNO	5.163345002	black	1.265392764	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10652	1	13	5028	16.881001	85.02845	-733	" rel-(2R,5R,?S)-?-(1-Methylethyl)-5-methyltetrahydrofuran-2-methanol"	C9H18O2	749	996	10.40%		 w9n11	83743	" 2-methyl-2-(2-methyl-2-methoxy-3-butenyl)cyclopentane-1,3-dione"	C12H18O3	727	874	4.12%	113893-98-4	 w9n11	209474	 2-Methyl-2-[2-dimethyl(phenyl)silylprop-2-en-1-yl]tetrahydrofuran	C16H24OSi	726	999	3.96%		 w9n11	353282	met_169	47437	500	25101	791	7110	7235	5386	500	500	11988	500	4801	4194	500	4510	7039	500	500	15.53372515	8.965784285	14.61545722	9.627533884	12.79563384	12.8207773	12.39499851	8.965784285	8.965784285	13.54930337	8.965784285	12.22911922	12.03411115	8.965784285	12.13891172	12.78115477	8.965784285	8.965784285	met169	5.142857143	0.525625688	-0.240943965	-0.185817252	-0.58203129	-0.318990476	-0.17172554	-0.596579338	11.74798168	13.03832222	10.10885569	11.58140229	11.04626905	10.23757445	0	1	1	1	1	4	11.20248474	1.048694281	0.558606123	0	0	0	0	C9H18O2	5.036931755	black	-0.255964541	-0.484104327	-1.266897303	-0.409959858	-0.299208866	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.329182759	-0.912222436	-0.902007961	-0.914764625	-0.302135671	-0.944790729	-0.967098111
20977	1	71	13981	46.918999	175.118271	109	" 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole"	C19H25N3	796	803	97.00%		 w9n11	452031	" 6-Phenylbenzimidazo[1,2-a][1,8]naphthyridine"	C20H13N3	634	639	2.38%		 w9n11	452082	" (1S,3R)-3-Benzyl-1-(1-phenylethyl)piperazin-2-one hydrochloride"	C19H23ClN2O	592	822	0.53%		 w9n11	542551	met_380	2196	500	500	500	1239	838	500	500	500	500	500	500	838	500	500	757	500	500	11.10066234	8.965784285	8.965784285	8.965784285	10.27496047	9.710806434	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.710806434	8.965784285	8.965784285	9.56414949	8.965784285	8.965784285	met380	2.978354978	0.811558571	-0.825225616	-1.116694738	-0.907767027	-0.839504517	-0.920334869	-0.894359192	9.650517064	9.677410303	8.965784285	8.965784285	9.214125001	9.165239353	0	1	1	1	1	4	9.197668645	1.049235131	0.821409422	0	0	0	0	C19H25N3	3.732353092	black	0.14591173	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.183038115	-0.067124119	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
33312	1	51	5729	19.233	69.069923	-1103	" 3-Nonen-1-ol, (Z)-"	C9H18O	743	748	12.60%	10340-23-5	 replib	4952	" 3-Nonen-1-ol, (Z)-"	C9H18O	743	748	12.60%	10340-23-5	 w9n11	54575	" 1,9-Nonanediol"	C9H20O2	736	746	9.64%	3937-56-2	 replib	986	met_798	139269	129626	57517	114613	397270	122422	99480	110174	150066	80317	116230	113457	110645	142984	137635	65565	48767	82194	17.08751464	16.98399559	15.81170081	16.80641117	18.59976033	16.90150332	16.60211889	16.74942428	17.19523762	16.29341776	16.82662296	16.7917861	16.75557873	17.12549419	17.07048786	16.00063826	15.5736176	16.32674546	met798	11.74025974	0.068020556	1.344968674	0.783105458	1.301429117	1.372434924	1.255757035	0.984291132	17.4358916	16.62773701	16.84892693	16.63727561	16.9838536	15.96700044	1	1	1	1	1	5	16.61295872	1.0495356	0.120088408	0	0	0	0	C9H18O	3.591219415	black	0.72966755	0.797425111	0.479450312	1.067214831	1.135725096	1.143103883	1.247571997	1.293329528	1.406890637	1.031414878	1.17085861	1.33055559	1.278741103	1.332882841	1.316771863	0.816346913	0.816416275	0.943993646
39694	1	44	5729	19.233	69.069923	-484	" 2,6,8-trimethyl-trans-4-nonene"	C12H24	763	764	26.60%		 w9n11	105739	" 2-Undecene, 2-methyl-"	C12H24	725	735	6.37%	56888-88-1	 mainlib	35076	" 3-Undecene, 2-methyl-, (Z)-"	C12H24	725	726	6.37%	74630-48-1	 mainlib	35096	met_882	139269	129626	57517	114613	397270	122422	99480	110174	150066	80317	116230	113457	110645	142984	137635	65565	48767	82194	17.08751464	16.98399559	15.81170081	16.80641117	18.59976033	16.90150332	16.60211889	16.74942428	17.19523762	16.29341776	16.82662296	16.7917861	16.75557873	17.12549419	17.07048786	16.00063826	15.5736176	16.32674546	met882	11.74025974	0.068020556	1.344968674	0.783105458	1.301429117	1.372434924	1.255757035	0.984291132	17.4358916	16.62773701	16.84892693	16.63727561	16.9838536	15.96700044	1	1	1	1	1	5	16.61295872	1.0495356	0.120088408	0	0	0	0	C12H24	3.591219415	black	0.622544303	0.703146974	0.356717645	0.973640279	1.026407757	1.08423743	1.16239307	1.1988186	1.338635534	0.939848529	1.078929204	1.230884496	1.196369049	1.241919203	1.225319934	0.6968691	0.696592024	0.810388637
31023	1	26	891	3	61.028309	-1502	 TRANS-DIDEUTERIOXY-CYCLOPENTENE	C5H6D2O2	535	536	26.30%	53669-27-5	 w9n11	10549	" 1-Methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dimethanol"	C9H14O3	506	777	7.46%		 w9n11	108452	" 1H-Imidazole, 1-methyl- (CAS)"	C4H6N2	498	809	5.56%	616-47-7	 w9n11	3511	met_731	16736	19369	19786	101039	60726	111710	69740	63636	55781	82666	101027	153696	27001	21745	17865	97079	117121	139142	14.03066714	14.24146185	14.27219236	16.62455274	15.89002672	16.76939881	16.08969874	15.95755553	15.76748618	16.33500646	16.62438139	17.22972009	14.72072522	14.40839609	14.12484829	16.56687163	16.83764025	17.08619844	met731	18.7012987	0.004698991	1.062917728	0.114255698	1.047265156	0.641695151	1.283057644	1.222627623	16.42799276	14.18144045	15.93824682	16.72970265	14.41798987	16.83023677	1	1	0	1	0	3	15.61952331	1.051760187	0.048467697	0	0	1	1	C5H6D2O2	20.34276967	black	-0.182082005	-0.079737968	-0.101261206	-1.031289174	0.126607546	0.038211113	0.305787438	0.231837199	0.219505129	0.375374094	0.233671105	0.152364395	0.120088477	-0.902007961	0.225609297	-0.937350513	-0.030534059	-0.048704183
7982	0.958606	191	12624	42.365997	73.031929	-1844	 Hexadecanoic acid (CAS)	C16H32O2	386	397	9.20%	57-10-3	 w9n11	342245	 3-Tetradecanone (CAS)	C14H28O	384	478	8.49%	629-23-2	 w9n11	216423	 Docosane (CAS)	C22H46	374	375	5.99%	629-97-0	 w9n11	493274	met_116	95324	76852	68735	33567	29402	23420	20888	18019	500	24056	17033	15428	20765	500	17551	29335	26608	35858	16.54055187	16.22979518	16.06875729	15.03475598	14.84362667	14.51545346	14.35038674	14.13723133	8.965784285	14.55410915	14.05604494	13.91326343	14.34186625	8.965784285	14.09926561	14.84033537	14.69957245	15.1300074	met116	15.41125541	0.017288269	0.609185833	0.689113779	0.08465658	0.084740303	0.557251443	0.686744371	14.79794537	16.27970145	12.48446745	14.17447251	12.46897205	14.88997174	0	1	1	1	0	3	14.05951704	1.0525216	0.049974622	0	0	1	1	C16H32O2	1.723833597	black	-0.362206954	-0.152523723	-0.308162378	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.590279919	-0.967098111
36429	1	19	5796	19.457001	91.054298	-122	 3-Benzyloxy-1-bromo-propane	C10H13BrO	910	971	17.30%	54314-84-0	 w9n11	259664	 4-Benzyloxy-1-bromobutane	C11H15BrO	908	967	15.90%	60789-54-0	 w9n11	299965	" exo-Tetracyclo[4.4.1.1(2,5).0(7,10)]dodeca-3,8-diene"	C12H14	906	968	14.70%	75993-68-9	 w9n11	84619	met_836	29861	30990	28100	27822	23800	22824	57781	45056	45876	500	500	4774	25649	29266	33912	15807	14283	14909	14.86597486	14.91951513	14.77828251	14.76393851	14.53867395	14.47826403	15.81830755	15.45943162	15.48545199	8.965784285	8.965784285	12.22098285	14.64661496	14.83693796	15.04950825	13.94827597	13.80201141	13.86389587	met836	19.29004329	0.00370083	0.552124708	0.298547893	0.949115799	0.763491995	-0.607422682	0.405502783	14.5936255	14.85459083	15.58773039	10.05085047	14.84435372	13.87139442	0	0	1	0	1	2	13.84178397	1.054316809	0.048467697	0	0	1	1	C10H13BrO	4.679770433	black	-0.537704967	-1.255579027	-0.449400589	-0.172788417	0.502887492	-0.996562187	-0.929047357	-0.899620229	-0.05317324	-0.042503981	-0.080978187	-0.91438692	-0.912222436	-0.023612634	-0.043930802	-0.180492082	-0.944790729	-0.189763304
10486	1	55	10521	35.310001	165.090775	-589	" (1a,6a,7b)-7-bromo-7-trimethylstannylbicyclo[4.1.0]hept-3-en-2-one"	C10H15BrOSn	569	775	65.10%		 w9n11	585925	 Pentane-selenoamide	C5H11NSe	522	700	13.60%		 w9n11	96094	" 2-Phenylpentane-1,2-diol"	C11H16O2	442	796	1.49%		 w9n11	131729	met_162	7638	7078	7989	5502	4988	4704	4255	2930	2930	3730	3420	500	3351	3278	3393	500	5187	5002	12.8989792	12.78912605	12.96379921	12.42574042	12.28424575	12.19967234	12.05494342	11.51668495	11.51668495	11.86495992	11.73978061	8.965784285	11.71037597	11.67860014	11.72834571	8.965784285	12.34068465	12.28828934	met162	5.246753247	0.512576956	-0.086171378	-0.24053532	-0.141534198	-0.129904085	-0.388160022	-0.334610334	12.30321951	12.88396815	11.69610444	10.8568416	11.70577394	11.19825276	0	1	1	1	1	4	11.66818818	1.054424159	0.545808861	0	0	0	0	C10H15BrOSn	4.675467865	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	0.394353704	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
27854	1	115	12764	42.835999	73.038216	-526	 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone	C18H14ClNO	564	696	81.50%		 w9n11	451531	 4-[(N-Ethyl-N-phenylamino)methyl]thiocoumarin	C18H17NOS	467	613	6.39%		 w9n11	451550	" 2-[(Bis(trimethylsilyl)methylene]-4-ethoxy-5-methyl-4-cyclopentene-1,3-dione"	C15H26O3Si2	452	558	3.87%		 w9n11	491013	met_581	57470	500	50988	23597	18121	15842	15684	11767	10939	15805	500	11885	14501	15834	7844	24844	21471	24591	15.81052143	8.965784285	15.63787013	14.52631583	14.14537495	13.95146686	13.93700593	13.52245893	13.41719324	13.94809341	8.965784285	13.53685428	13.82386477	13.95073814	12.93737382	14.60060985	14.39010177	14.58584278	met581	11.46320346	0.075072974	0.444636464	-0.065846462	0.399280776	0.400693845	-0.008177133	0.586186851	14.20771922	13.47139195	13.6255527	12.15024399	13.57065891	14.52551813	1	1	1	1	0	4	13.46867314	1.054871484	0.128156069	0	0	0	0	C18H14ClNO	1.705066246	black	-0.162517878	-0.116510546	-0.083812478	-0.103787392	-0.113744305	-0.147291025	0.068269257	0.068558666	0.00867356	0.167978931	0.059096754	0.071197512	0.084022936	0.086754397	0.101664737	0.024472892	0.024263361	-0.020685634
39539	1	17	5717	19.191999	111.109444	-1449	 Dodecanenitrile (CAS)	C12H23N	562	753	28.60%	2437-25-4	 w9n11	134025	" 2-(N,N-Dimethylamino-methylene)-cyclohexanone"	C9H15NO	541	568	12.20%		 w9n11	73394	" Cyclohexanamine, N-methyl-N-2-propenyl-"	C10H19N	526	538	7.36%	22416-98-4	 w9n11	73521	met_877	4741	500	3604	4863	500	500	500	500	500	500	500	500	500	500	500	2588	500	500	12.21097568	8.965784285	11.8153833	12.24763088	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.3376219	8.965784285	8.965784285	met877	7.861471861	0.248428966	-0.711453959	-0.75105149	-0.907767027	-0.909665007	-0.920334869	-0.730198953	10.05973315	10.99738109	8.965784285	8.965784285	8.965784285	9.756396824	0	1	1	1	1	4	9.530226153	1.055560801	0.278775362	0	0	0	0	C12H23N	5.789362744	black	0.79958325	0.828369534	0.552669278	1.100351507	1.175283474	1.230902103	1.255417072	1.339168135	1.436676143	1.042780043	1.158218661	1.330060952	1.288310041	1.370781467	1.356899128	0.881180956	0.856673074	0.995958821
21444	1	80	11358	38.118999	58.041603	-700	 (1S)-1-methyl-8-isopropylbicyclo[5.3.0]dec-7-en-2-one	C14H22O	637	811	63.30%	117106-98-6	 w9n11	199280	" (6E,9Z)-6-(Dimethylphenylsilyl)heptadeca-6,9-diene"	C25H42Si	580	782	11.90%		 w9n11	627930	 Desoxyanisoin	C16H16O3	562	862	6.11%	120-44-5	 w9n11	341930	met_398	84531	100573	85946	43083	34979	25842	17512	9993	10244	20490	13312	7189	13007	15961	14410	14165	16737	12077	16.3671929	16.61788352	16.39114288	15.39483109	15.09420142	14.65743011	14.09605624	13.28670214	13.32249154	14.32263236	13.70043972	12.81157539	13.66700063	13.96226342	13.81478272	13.79004298	14.03075334	13.5599745	met398	14.00865801	0.029539599	0.679149709	0.737500244	0.383717935	0.470450408	0.396429596	0.384031221	15.04882088	16.45873977	13.56841664	13.61154916	13.81468226	13.79359027	0	1	1	1	1	4	14.24939562	1.056102398	0.067984978	0	0	1	1	C14H22O	1.522642371	black	0.880271204	0.863438734	0.842169703	0.911636817	0.9241301	0.9154143	0.839241022	0.841324809	0.807412687	-0.952450498	0.852590586	0.875635866	0.888019014	0.838969959	0.857437915	1.016569443	1.009904976	1.007229143
39304	1	13	2347	7.886	108.006104	475	 Methyl ethyl disulfide	C3H8S2	954	992	91.20%	20333-39-5	 w9n11	14764	 Methyl ethyl disulfide	C3H8S2	936	936	91.20%	20333-39-5	 replib	11380	 Methyl ethyl disulfide	C3H8S2	936	936	91.20%	20333-39-5	 w9n11	14763	met_872	8648	7002	11308	32400	27595	31470	10347	12264	10862	21262	27597	97382	15023	11734	12080	28259	29026	30342	13.07815081	12.77355135	13.46505617	14.98370619	14.75211927	14.94168956	13.33692491	13.58214198	13.40700215	14.37598969	14.75222382	16.57136751	13.87488532	13.51840728	13.56033283	14.78642279	14.82505815	14.88902856	met872	18.7012987	0.004698991	0.635306962	-0.179095172	0.346889487	0.42351973	0.860384372	0.671201528	14.89250501	13.10558611	13.44202301	15.23319367	13.65120848	14.83350317	1	1	0	1	1	4	14.05310289	1.059730732	0.048467697	0	0	1	1	C3H8S2	13.69593	black	-0.457517397	-0.376929841	-0.385850704	-1.031289174	-0.73185012	-0.996562187	-0.929047357	-0.899620229	-0.894633495	0.382469589	0.813576034	0.814164711	0.050720074	-0.207430162	-0.914764625	0.745085191	0.83331275	0.772849605
40443	1	26	4617	15.502	105.06971	-275	" 1,6-(Chloroisopropylidenyl)-4-methylspiro[4.5]decan-7-one (isomer B)"	C14H21ClO	809	883	63.10%	86678-46-8	 w9n11	295694	" 2-methyl-1,2-diphenyl-1-propanimine"	C16H17N	751	832	11.60%	119208-71-8	 w9n11	247342	 unidentified C3-benzene	C9H12	734	802	6.33%		 w9n11	25991	met_903	500	500	25984	28607	33890	35116	34580	34853	45579	22003	29295	35553	30394	39116	39105	28149	28440	22864	8.965784285	8.965784285	14.66533592	14.80408059	15.04857202	15.0998409	15.07765025	15.08899522	15.47608165	14.42541262	14.83836683	15.11768368	14.89149893	15.25547123	15.25506546	14.78079605	14.79563384	14.4807902	met903	16	0.013753968	0.660915128	-0.787304342	0.843445738	0.845997881	0.733319163	0.630540183	14.9841645	10.86563483	15.21424237	14.79382104	15.13401187	14.68574003	1	0	1	0	1	3	14.13869003	1.059798643	0.048467697	0	0	1	1	C14H21ClO	6.777816411	black	0.558586022	0.621269882	0.346441248	0.893940551	0.961009484	1.034499697	1.131238729	1.148815806	1.281441018	0.828778222	0.97325134	1.141459921	1.084560809	1.154249706	1.125964554	0.659224611	0.651013754	0.797900508
24404	0.999945	262	12780	42.889999	73.03447	-252	" 2-methyl-1,2,4,5-tetrahydrobenz[h]imidazo[1,2-c]quinazoline"	C15H15N3	609	851	83.70%	107096-29-7	 w9n11	286873	 4-Methyl-2-[(1'-phenylethyl)amino]-nicotinonitrile	C15H15N3	469	837	2.84%		 w9n11	286905	 2-[(1'-Phenylethyl)amino]-5-methylnicotinonitrile	C15H15N3	468	835	2.73%		 w9n11	286904	met_478	70618	500	47530	22771	17481	500	500	500	500	500	500	10913	500	13711	7055	17981	17124	22553	16.10774834	8.965784285	15.53655078	14.47491003	14.0935001	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.41376013	8.965784285	13.74304618	12.78443037	14.13418564	14.06373212	14.46103173	met478	10.06060606	0.12212286	-0.025902902	-0.04777581	-0.907767027	-0.091145238	-0.492764684	0.501543287	12.51139814	13.53669447	8.965784285	10.4484429	11.83108694	14.21964983	0	1	1	1	0	3	11.80033169	1.060258175	0.170155758	0	0	0	0	C15H15N3	1.702832168	black	0.41181407	0.462253461	0.431170608	0.400858697	0.40984316	0.251015506	-0.177089658	0.142175847	0.137284315	0.263454011	0.228576836	-0.027462552	0.139128851	0.240971057	0.28146412	-0.937350513	0.208045456	0.321044383
27232	0.701748	100	12780	42.889999	73.03447	-1486	" Hexacyclo[29.4.0.0(3,8).0(10,15).0(17,22).0(24,29)]pentatriaconta-1(31),3(8),4,6,10(15),11,13,17(22),18,20,24(29).25,27,32,34-pentadecaene-"	C35H26O2	361	368	25.70%		 w9n11	756723	" 8-Chloro-5-nitro-1,2,3,4-tetrahydro-?-carboline"	C12H12ClN3O2	329	568	6.85%		 w9n11	365981	 2-CHLOROSANTONIN	C15H17ClO3	329	361	6.85%	28136-94-9	 w9n11	408949	met_561	70618	500	47530	22771	17481	500	500	500	500	500	500	10913	500	13711	7055	17981	17124	22553	16.10774834	8.965784285	15.53655078	14.47491003	14.0935001	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.41376013	8.965784285	13.74304618	12.78443037	14.13418564	14.06373212	14.46103173	met561	10.06060606	0.12212286	-0.025902902	-0.04777581	-0.907767027	-0.091145238	-0.492764684	0.501543287	12.51139814	13.53669447	8.965784285	10.4484429	11.83108694	14.21964983	0	1	1	1	0	3	11.80033169	1.060258175	0.170155758	0	0	0	0	C35H26O2	1.702832168	black	-0.182769034	-0.056562958	-0.236409999	-1.031289174	0.356081941	0.202432837	-0.929047357	0.380633446	0.408809919	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10841	0.942353	81	11912	39.977001	119.051666	-903	 5-Nitro-1-(triphenylmethyl)-benzimidazole	C26H19N3O2	547	792	70.60%		 w9n11	683988	 6-Nitro-1-(triphenylmethyl)-benzimidazole	C26H19N3O2	490	890	13.20%		 w9n11	683987	 4-Methyl-benzoic acid (4-propyl-cyclohexylidene)-hydrazide	C17H24N2O	447	491	2.91%		 mainlib	100667	met_176	45758	31467	30659	19643	17997	19309	15096	13160	1630	15782	13489	10238	15014	12328	13472	500	13569	6104	15.48173638	14.94155202	14.90402302	14.26172766	14.13546882	14.23698583	13.88187871	13.68387187	10.67065625	13.94599242	13.71949578	13.32164629	13.87402077	13.58965115	13.71767642	8.965784285	13.72802678	12.57553925	met176	13.71428571	0.032995786	0.445529736	0.368949108	0.155427176	0.445191311	0.411489045	-0.18064079	14.2113941	15.10910381	12.74546894	13.66237816	13.72711611	11.7564501	0	1	1	1	1	4	13.40010343	1.060543613	0.072846095	0	0	1	1	C26H19N3O2	2.978003928	black	0.134203718	0.493728886	0.542170189	0.596677751	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.396547168	0.516495648	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23773	1	87	11912	39.977001	119.051666	-1449	" 1H-Cyclopenta[b]phenanthrene-4-carboxylic acid, 2,3,4,4a,5,6,8,9,10,11b-decahydro-4,11b-dimethyl-8-(2-methyl-1,3-dithiolan-2-yl)-"	C25H32O3S2	551	864	26.30%	114958-39-3	 w9n11	729198	 O(18)-Phthalane	C8H8O	538	818	17.00%		 w9n11	25747	" 4?-carbomethoxy-20,20-(ethylenedithio)-4?-methyl-18-nor-5?-pregna-8,11,13-trien-15-one"	C25H32O3S2	528	813	12.00%	114978-20-0	 w9n11	729197	met_457	45758	31467	30659	19643	17997	19309	15096	13160	1630	15782	13489	10238	15014	12328	13472	500	13569	6104	15.48173638	14.94155202	14.90402302	14.26172766	14.13546882	14.23698583	13.88187871	13.68387187	10.67065625	13.94599242	13.71949578	13.32164629	13.87402077	13.58965115	13.71767642	8.965784285	13.72802678	12.57553925	met457	13.71428571	0.032995786	0.445529736	0.368949108	0.155427176	0.445191311	0.411489045	-0.18064079	14.2113941	15.10910381	12.74546894	13.66237816	13.72711611	11.7564501	0	1	1	1	1	4	13.40010343	1.060543613	0.072846095	0	0	1	1	C25H32O3S2	2.978003928	black	0.681332889	0.759718065	0.834861592	0.046098994	0.106588937	-0.05977205	0.055348077	0.050127574	-0.00671523	0.273038327	0.016372021	-0.122155279	-0.036238348	0.075483067	0.001566695	0.050210673	-0.06930978	-0.080208922
1421	1	15	3785	12.71	69.069786	-161	 3-Methyl-6-isopropylcyclohex-3-en-1-one	C10H16O	925	999	5.34%		 w9n11	72180	 3-Butyl-5-methyl-4-hxen-2-ol	C11H22O	925	999	5.34%		 w9n11	110243	 3-Butyl-5-methyl-4-hexen-2-ol	C11H22O	925	999	5.34%		 w9n11	110245	met_30	24524	21898	500	22325	23876	24228	24779	27852	45495	15277	19106	26893	29432	28833	27466	7698	500	10319	14.58190669	14.41851149	8.965784285	14.44637255	14.54327354	14.5643877	14.59683035	14.76549331	15.47342038	13.89907364	14.22173815	14.71494308	14.84509796	14.81543333	14.7453592	12.91026796	8.965784285	13.33301555	met30	15.13419913	0.019238239	0.531016941	-0.309174881	0.767441718	0.751212969	0.587515981	-0.184172957	14.51801126	12.65540082	14.94524801	14.27858496	14.8019635	11.73635593	1	0	1	0	1	3	13.68351064	1.060985857	0.052529598	0	0	1	1	C10H16O	5.434286861	black	-1.418631617	-0.726338889	-1.266897303	-1.031289174	0.608607096	0.475337682	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.927645866	-0.967098111
31224	1	9	3785	12.71	69.069786	-623	 3-(Bromomethyl)-2-methylbutyrolactone	C6H9BrO2	742	890	31.90%		 w9n11	158265	" 2-(3-Butenyl)-2,5-dihydrofuran"	C8H12O	735	881	24.40%		 w9n11	29323	 2-methyl-3-methylene-ctane	C10H20	729	808	19.20%	102261-98-3	 w9n11	51500	met_740	24524	21898	500	22325	23876	24228	24779	27852	45495	15277	19106	26893	29432	28833	27466	7698	500	10319	14.58190669	14.41851149	8.965784285	14.44637255	14.54327354	14.5643877	14.59683035	14.76549331	15.47342038	13.89907364	14.22173815	14.71494308	14.84509796	14.81543333	14.7453592	12.91026796	8.965784285	13.33301555	met740	15.13419913	0.019238239	0.531016941	-0.309174881	0.767441718	0.751212969	0.587515981	-0.184172957	14.51801126	12.65540082	14.94524801	14.27858496	14.8019635	11.73635593	1	0	1	0	1	3	13.68351064	1.060985857	0.052529598	0	0	1	1	C6H9BrO2	5.434286861	black	0.564708933	0.738801811	0.844975598	1.742519702	1.578093182	1.698269601	1.738934588	1.605660253	1.627998773	0.622237459	0.786505539	0.973344265	1.058557477	1.081181094	1.287356463	1.075532038	1.047192529	1.095721319
32561	1	24	1495	5.027	85.064827	-219	 3-Methylbut-3-en-2-ol	C6H12O	854	926	41.80%		 w9n11	11250	 5-Nonanone (CAS)	C9H18O	843	857	28.60%	502-56-7	 w9n11	54512	 5-Nonanone (CAS)	C9H18O	842	863	28.60%	502-56-7	 w9n11	54509	met_788	164111	152354	214535	284233	283056	527328	44022	43475	39802	271241	441313	516144	50651	46659	47671	945135	891256	862852	17.32431242	17.21706785	17.71085351	18.11671454	18.11072798	19.00834108	15.42593707	15.40789841	15.28055331	18.04921574	18.75144272	18.9774141	15.62830313	15.50986777	15.54082427	19.85016089	19.76548036	19.7187536	met788	18.83982684	0.004442869	1.615810378	1.001144095	0.88813116	0.966808022	1.810840314	2.037286085	18.41192787	17.41741126	15.37146293	18.59269085	15.55966506	19.77813161	1	1	0	1	0	3	17.34387234	1.061581145	0.048467697	0	0	1	1	C6H12O	16.92158882	black	-1.418631617	-1.255579027	1.882409775	2.4972256	2.438919153	2.529699367	2.267336478	2.183313176	2.1432692	-0.186150958	2.192842631	-0.91438692	2.185798771	2.238202431	2.229484906	-0.937350513	2.144150598	2.121795654
2287	1	10	12015	40.322998	65.038338	110	" Benzo[1,2]phenaleno[4,3-bc]thiophene"	C18H10S	805	805	96.90%	82420-77-7	 w9n11	348153	" 2-(3,4-Dinitrobenzyl)pyridine"	C12H9N3O4	645	645	2.42%		 w9n11	348852	 9-(N-phenylamino)-4-azafluorene	C18H14N2	569	569	0.30%		 w9n11	348177	met_45	500	500	500	500	2330	500	500	500	500	500	500	500	500	1010	500	500	1492	500	8.965784285	8.965784285	8.965784285	8.965784285	11.18611424	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.980139578	8.965784285	8.965784285	10.54303182	8.965784285	met45	8.467532468	0.205811389	-0.809048972	-1.313702649	-0.907767027	-0.812966509	-0.920334869	-0.804645854	9.70589427	8.965784285	8.965784285	8.965784285	9.303902716	9.491533463	1	1	1	1	1	5	9.138557807	1.062081619	0.234348262	0	0	0	0	C18H10S	1.612934088	black	-1.418631617	-0.686889123	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30376	1	8	6073	20.386999	122.036369	-181	 Luteinone - Hydroxy Derivative	C19H23NO4	842	842	47.00%		 w9n11	540223	" [exo-5-(Chloromethyl)-1,2,3,4,endo-5-pentamethylcyclopentadien](pentamethylcyclopentadienyl)cobalt"	C21H32ClCo	791	791	9.47%	79826-54-3	 w9n11	641286	" (2R*,8aS*)-1-Benzyl-3(E)-benzylidene-4-methyl-2-isopropyl-1,2,3,5,6,7,8,8a-octahydroquinoline"	C27H33N	785	785	7.44%		 w9n11	629482	met_687	22991	49671	45858	39525	29680	29572	24385	17256	25206	20479	27295	500	28361	20538	36253	9327	13628	13054	14.4887816	15.60011617	15.48488582	15.27047784	14.85720347	14.8519442	14.57370635	14.07481046	14.62147957	14.32185765	14.73634908	8.965784285	14.79162078	14.32600808	15.14581277	13.1871974	13.73428623	13.67220432	met687	12.51948052	0.05133394	0.663458006	0.389695892	0.62233878	0.737597886	0.122675528	0.311246387	14.9932085	15.19126119	14.42333213	12.67466367	14.75448054	13.53122932	0	1	1	1	1	4	14.11499337	1.0622186	0.098141078	0	0	1	1	C19H23NO4	5.985989846	black	0.340566621	0.164821007	0.310663599	-0.087625076	0.061203041	0.196633785	0.195527499	0.226524515	-0.894633495	0.253988989	0.153753308	0.208383745	0.260656811	0.115270688	-0.914764625	0.125325467	0.094803792	-0.006678427
2526	1	15	13443	45.114002	66.951759	-1176	" 10,10-Dichloro-10-(4'-methylphenyl)phenoxa-10.lamda.(5)-bismine"	C19H15BiCl2O	419	917	41.70%		 w9n11	784499	 4-chlorophenyl allenyl ether	C9H7ClO	396	586	15.20%		 w9n11	98303	 9-Benzyl-6-(?-ethoxyvinyl)purne	C16H16N4O	386	424	10.70%		 w9n11	409465	met_51	500	500	500	684	500	1178	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	9.417852515	8.965784285	10.20212382	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met51	10.94372294	0.090131393	-0.860017848	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.528586874	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.062772265	0.138781861	0	0	0	0	C19H15BiCl2O	1.484057189	black	0.359162617	0.376364524	0.413114985	0.446800379	0.442620438	0.330813341	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	0.263553718	0.254795672	0.575899043	0.44836687	0.480007653
17065	0.999999	265	12652	42.460003	223.132828	-314	 3-(5-Bromoindol-3-yl)succinimide	C12H9BrN2O2	663	769	91.70%		 w9n11	441618	 2-ETHYL-3-PHENYLBENZO(B)THIOPHENE	C16H14S	548	621	5.50%	59855-99-1	 w9n11	291032	 3-(2-Chlorophenyl)-1-(4-methylphenyl)-1-propanone	C16H15ClO	495	858	1.08%		 w9n11	347547	met_295	48904	42841	34983	17620	17264	11300	3114	6653	6611	9656	8215	4215	6595	7981	9148	500	9045	12841	15.57766485	15.38670454	15.09436639	14.1049263	14.07547915	13.46403515	11.60455323	12.69978932	12.6906528	13.23720996	13.00404486	12.04131692	12.68715694	12.96235381	13.15924065	8.965784285	13.14290479	13.64846994	met295	14.40692641	0.025406573	0.353905788	0.43507938	0.034123501	0.220521343	0.154856098	-0.136086891	13.8814802	15.35291193	12.33166512	12.76085725	12.93625047	11.919053	0	1	1	1	1	4	13.06014755	1.062888466	0.062735138	0	0	1	1	C12H9BrN2O2	5.255129822	black	0.676988081	-1.255579027	0.60286322	-1.031289174	0.610505649	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	0.522541726	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.754787955	-0.944790729	0.654285125
24220	1	84	12652	42.460003	223.132828	-1449	" 3-Cyano-4,6-diphenyl-3,4-dihydro-2H-thiopyran"	C18H15NS	575	678	48.80%	67254-61-9	 w9n11	401570	 endo-4-Cyano-endo-7-phenylbicyclo[3.2.1]oct-2-en-8-one	C15H13NO	548	920	14.40%		 w9n11	247202	" (2E)-N,N-Diethyl-1-(4-methoxyphenyl)-3-phenyl-2-propen-1-amine"	C20H25NO	533	921	8.70%		 w9n11	452130	met_476	48904	42841	34983	17620	17264	11300	3114	6653	6611	9656	8215	4215	6595	7981	9148	500	9045	12841	15.57766485	15.38670454	15.09436639	14.1049263	14.07547915	13.46403515	11.60455323	12.69978932	12.6906528	13.23720996	13.00404486	12.04131692	12.68715694	12.96235381	13.15924065	8.965784285	13.14290479	13.64846994	met476	14.40692641	0.025406573	0.353905788	0.43507938	0.034123501	0.220521343	0.154856098	-0.136086891	13.8814802	15.35291193	12.33166512	12.76085725	12.93625047	11.919053	0	1	1	1	1	4	13.06014755	1.062888466	0.062735138	0	0	1	1	C18H15NS	5.255129822	black	-0.265911507	0.648332716	0.844776699	0.609278183	0.471814321	0.434648437	0.659240295	0.479666831	0.527587245	0.840077377	0.520566054	0.426107793	0.573994728	0.56484508	0.472613303	0.788742497	0.541734474	0.738983217
40134	1	22	7118	23.893	115.054131	-122	 2-Naphthalenol (CAS)	C10H8O	904	945	33.30%	135-19-3	 w9n11	58117	 4-Phenylbut-3-ynylamine	C10H11N	902	944	30.70%		 w9n11	59019	 1-Naphthalenol (CAS)	C10H8O	883	924	14.90%	90-15-3	 w9n11	58102	met_897	10318	19228	14987	20209	4739	4321	6071	500	500	6349	5298	4637	5368	500	6929	6731	7245	6905	13.33287573	14.23092109	13.871424	14.30271031	12.21036695	12.07714952	12.56771846	8.965784285	8.965784285	12.63231366	12.37123213	12.17897601	12.39016896	8.965784285	12.75843144	12.71660514	12.82276997	12.7534257	met897	8.45021645	0.20693893	0.069959702	0.011908945	-0.565624891	-0.226551441	0.05204596	0.099582623	12.86340893	13.81174027	10.16642901	12.39417393	11.37146156	12.76426694	0	1	1	1	1	4	12.10161434	1.062949831	0.23538489	0	0	0	0	C10H8O	4.815390742	black	0.080901877	0.177763318	-0.447749225	-1.031289174	0.479765238	0.491481635	0.6358308	0.667602692	0.842944874	0.447264628	0.574945015	0.690061493	0.693010996	0.66503432	0.654653015	0.212423513	-0.944790729	0.247467658
8307	1	34	12252	41.118	151.075836	-1449	 [((10'-Methyl-trans-2'?-decalinyl)oxy)thiocarbonyl]imidazole	C15H22N2OS	574	897	28.20%		 w9n11	403636	 ?-Cedrol	C15H26O	553	925	12.00%	77-53-2	 w9n11	244550	" Hydrazinecarboxamide, 2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)- (CAS)"	C11H19N3O	551	679	11.10%	4581-48-0	 w9n11	206771	met_124	500	14107	500	13944	13889	11362	9677	9829	8750	15754	10161	7421	10265	8952	10286	15881	13628	14004	8.965784285	13.7841236	8.965784285	13.76735685	13.76165511	13.47192919	13.24034415	13.26282893	13.0950673	13.94343056	13.31075477	12.85739789	13.32544601	13.12799432	13.32839444	13.95501414	13.73428623	13.77355135	met124	14.52813853	0.02426195	0.293983788	-0.884008281	0.279213477	0.312505354	0.328738896	0.391611867	13.66698038	10.57189739	13.19941346	13.37052774	13.26061159	13.82095057	1	1	1	1	0	4	12.84468015	1.06401874	0.061162684	0	0	1	1	C15H22N2OS	3.674201955	black	0.583034201	0.716145846	0.680655648	0.628110255	0.435479986	0.286827283	0.346048833	0.152685669	0.049095349	0.307759672	0.061103225	0.161112892	0.228605477	0.231823362	0.071401641	0.392897119	0.259238421	0.499876278
43724	1	66	7585	25.459999	148.112076	-138	 1-Allyl-5-methoxy-2-methylpyridinium tetrafluorofluoroborate	C10H13NO	892	892	26.90%		 w9n11	92682	" 2,3-Diacetylpyridine"	C9H9NO2	885	945	20.60%		 w9n11	92360	" 3-Isopropyl-2,4,5-trimethylpyridine"	C11H17N	881	943	17.40%	89406-85-9	 w9n11	92760	met_958	351835	300873	333854	137495	36978	44355	56714	28166	29589	29024	9898	8086	16167	16233	28843	6662	9193	15579	18.42453948	18.19879512	18.3488578	17.06901963	15.17437958	15.43680912	15.79141729	14.78166707	14.85277332	14.82495874	13.27292133	12.98121049	13.98076437	13.98664203	14.81593361	12.70173964	13.16632003	13.92731501	met958	17.64502165	0.007183323	0.914204857	1.249147845	0.825104261	0.597518662	0.420779687	0.237452142	15.89340278	18.32406413	15.14195256	13.69303019	14.26111334	13.26512489	0	1	1	1	1	4	14.93705702	1.064025045	0.048467697	0	0	1	1	C10H13NO	5.817442334	black	-0.042440025	1.149959732	0.934237467	-1.031289174	-1.021077498	-0.996562187	0.206837839	-0.899620229	-0.894633495	0.777948016	-0.89416719	-0.91438692	-0.912222436	0.991363392	0.819504535	-0.937350513	1.263985324	-0.967098111
13988	1	141	1564	5.258	93.99939	122	" exo-(c-4a,c-8a)-1,4,4a,5,8,8a-Hexahydro-10,10-dimethyl-r-1,c-4:t-5,t-8-dimethanophthalazine"	C12H16N2	974	999	43.90%	89703-41-3	 w9n11	151255	 2-Cyclopentene-1-ethanol acetate	C9H14O2	969	994	35.40%		 w9n11	75365	 Methanesulphinic acid methyl ester	C2H6O2S	942	946	10.40%		 w9n11	7445	met_237	8.21E+06	8.38E+06	8.39E+06	2.71E+06	8.21E+06	8.05E+06	8.17E+06	8.18E+06	7.89E+06	7.69E+06	7.76E+06	500	8.16E+06	8.21E+06	7.95E+06	500	7.68E+06	7.85E+06	22.96895079	22.99851881	23.00023938	21.36986142	22.96895079	22.94055735	22.96190465	22.96366941	22.91159387	22.87455217	22.88762522	8.965784285	22.96013772	22.96895079	22.92252343	8.965784285	22.87267488	22.90426122	met237	13.93939394	0.030320543	2.735029371	2.52613485	3.011341238	3.070241754	1.689636496	1.607727532	22.42645652	22.98923633	22.94572264	18.24265389	22.95053731	18.24757346	0	0	1	0	1	2	21.07514473	1.064118743	0.069049304	0	0	1	1	C12H16N2	17.87740396	black	0.291454261	0.425194928	0.415866966	-0.347960267	-0.548130891	-0.579471374	-0.463112541	-0.848294171	-0.894633495	-0.531667271	-0.89416719	-0.525909612	-0.59683034	-0.637615905	-0.51369011	-0.549646919	-0.944790729	-0.967098111
13797	1	82	10954	36.763	135.080704	-871	 2-(2'-Hydroxyphenyl)benzyl Alcohol[2'-Hydroxy-2-biphenylmethanol]	C13H12O2	563	799	26.80%	134906-85-7	 w9n11	182602	" 2-(2'-Hydroxyphenyl)benzyl Alcohol(2'-Hydroxy(1,1'-biphenyl)-2-methanol)"	C13H12O2	563	799	26.80%		 w9n11	182604	" 1-Adamantanecarboxylic acid, 3-tridecyl ester"	C24H42O2	508	606	5.20%		 mainlib	121461	met_232	13575	9443	8762	6923	6845	6656	500	4664	3616	7393	4511	500	5597	4624	500	6923	7055	7146	13.72866458	13.20502956	13.0970445	12.75718163	12.74083483	12.70043972	8.965784285	12.18735207	11.82017896	12.8519442	12.13923157	8.965784285	12.45043803	12.17492568	8.965784285	12.75718163	12.78443037	12.8029202	met232	13.38528139	0.037309687	0.033533304	-0.114575344	-0.344569944	-0.27557948	-0.257489001	0.104349883	12.73281873	13.34357954	10.99110511	11.31898668	11.19704933	12.78151073	0	1	1	1	0	3	11.92644628	1.067612131	0.078684242	0	0	1	1	C13H12O2	3.674365639	black	-0.122361268	-0.306637704	-0.147515876	0.257395074	0.199055128	0.222700739	0.194245425	0.159697289	0.098592102	0.413185914	0.244655832	0.152172152	0.293767715	0.227893337	0.173377105	0.337061153	0.260359419	0.267948807
15780	1	8	14502	48.667	122.046364	-429	" (E)-4,8-Dimethyl-3,7-nonadienoic acid"	C11H18O2	720	791	50.40%		 w9n11	136752	" 6-Hydroxynicotinic acid, ethyl ester"	C8H9NO3	712	749	37.60%	18617-50-0	 mainlib	104315	" 6-Hydroxynicotinic acid, ethyl ester"	C8H9NO3	711	749	37.60%	18617-50-0	 w9n11	101413	met_259	500	500	500	2641	500	500	959	500	500	500	500	500	500	500	500	500	775	964	8.965784285	8.965784285	8.965784285	11.36686859	8.965784285	8.965784285	9.905387005	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.5980525	9.912889336	met259	9.471861472	0.148727975	-0.793269291	-1.313702649	-0.818515623	-0.909665007	-0.920334869	-0.804735055	9.766145718	8.965784285	9.278985191	8.965784285	8.965784285	9.49224204	1	1	1	1	1	5	9.133716017	1.069241227	0.197886007	0	0	0	0	C11H18O2	2.507784823	black	-0.298973798	-0.209262783	-0.236409999	-0.094293626	-0.128373953	-0.996562187	-0.064300675	-0.114869399	-0.123577487	-0.159098647	-0.094842363	-0.08586165	-0.103222936	0.009027401	-0.012618105	-0.234074796	-0.179316773	-0.203545931
1905	1	9	2664	8.949	71.085335	-544	 isobutanoic acid 2-chloroethyl ester	C6H11ClO2	657	667	59.80%	33662-96-3	 w9n11	65492	" Butanoic acid, pent-2-en-4-ynyl ester"	C9H12O2	630	630	17.60%		 mainlib	38464	" Butanoic acid, pent-2-en-4-ynyl ester"	C9H12O2	630	630	17.60%		 w9n11	70717	met_39	8634	500	500	789	6679	7008	8084	500	16412	500	500	7275	9707	8789	8544	500	500	500	13.07581338	8.965784285	8.965784285	9.62388149	12.7054164	12.77478706	12.98085361	8.965784285	14.00246344	8.965784285	8.965784285	12.82873153	13.24480978	13.10148331	13.06069593	8.965784285	8.965784285	8.965784285	met39	12.32900433	0.05501894	-0.253956505	-0.934426539	-0.061270201	0.276929725	-0.549001678	-0.949746451	11.70136165	10.33579398	11.98303378	10.25343337	13.13566301	8.965784285	1	0	1	0	1	3	10.93474168	1.070108649	0.103722663	0	0	0	0	C6H11ClO2	7.94338306	black	0.165541455	0.250792829	0.17803553	0.065107682	-0.188500734	-0.126384084	-0.32124312	-0.899620229	-0.894633495	-0.952450498	-0.521534364	-0.543616347	-0.390584897	-0.902007961	-0.355084726	-0.937350513	-0.944790729	-0.628010071
10688	1	18	12016	40.326	84.08371	-1323	" (+ )-2-bromo-3-(3,5-dihydroxy-2-methylphenyl)butane"	C11H15BrO2	507	728	28.90%	110087-25-7	 w9n11	345539	" [1R-(1?,2?,3?,6?,7?,8?)]-8-Hydroxy-3,7-dimethyl-7-(4-methylpentyl)bicyclo[4.2.0]octane-2-acetic acid"	C18H32O3	507	613	28.90%	77982-21-9	 w9n11	454867	" 2-Ethoxy-4,4,5,5-tetramethyloxazoline"	C9H17NO2	472	746	7.25%	52856-01-6	 mainlib	54142	met_171	500	500	500	2159	500	500	500	500	500	500	500	500	500	500	500	948	500	500	8.965784285	8.965784285	8.965784285	11.07614753	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.888743249	8.965784285	8.965784285	met171	8.415584416	0.209209484	-0.820274807	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.864313397	9.669238699	8.965784285	8.965784285	8.965784285	8.965784285	9.273437273	1	1	1	1	1	5	9.027314882	1.071109053	0.237718113	0	0	0	0	C11H15BrO2	2.085099192	black	-0.198416355	-0.347935751	-0.273932319	-1.031289174	-1.021077498	-0.261507267	-0.929047357	-0.189151318	-0.894633495	-0.802129701	-0.256058444	0.268982755	-0.062841215	-0.320645681	-0.25076665	-0.063727654	-0.944790729	-0.967098111
28656	1	36	12960	43.493999	249.148819	-1682	" 3,4-Diphenyl-5,6-dihydrobenzo[h]thiochroman"	C25H22S	421	701	35.80%	71436-27-6	 w9n11	596730	" 7-Methoxy-5H,7H-[2]-benzopyrano-(4,3b)[1]-5-benzopyranone"	C17H12O4	392	842	10.10%	63154-66-5	 w9n11	409868	" [2'-(3""-bromo-2""-(trimethylsilyloxypropyl)-2'-methycyclohexyl]propanedinitrile"	C16H27BrN2OSi	384	713	7.56%	131581-10-7	 w9n11	625760	met_610	500	3849	4109	3567	2663	500	1429	500	500	500	500	500	500	500	500	3260	2994	3118	8.965784285	11.91026796	12.00457162	11.8004955	11.37883671	8.965784285	10.4807902	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.67065625	11.54785851	11.60640521	met610	13.95670996	0.030123494	-0.527738366	-0.770460881	-0.763858966	-0.909665007	-0.920334869	-0.219698296	10.71503883	10.96020795	9.470786257	8.965784285	8.965784285	11.60830666	0	1	1	1	0	3	9.994173887	1.072128517	0.06903566	0	0	1	1	C25H22S	5.728349306	black	-1.418631617	-0.129145043	-0.661954977	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
40162	1	9	1066	3.588	55.054462	146	 p-methylsulfonylphenyl trichloromethanesulfonate	C8H7Cl3O5S2	920	966	61.10%		 w9n11	589829	" 1-PHENYL-1-MERCAPTO-1-CYCLOHEXYL-2,2-DIMETHYL PENTANE"	C19H30S	876	921	13.20%		 w9n11	438873	" cis-1-Phenyl-1,2-difluorobenzocycloheptane"	C17H16F2	862	904	8.28%		 w9n11	347930	met_899	77627	65461	68494	83266	78174	88450	14835	9194	10052	36974	57854	53542	30003	31778	37510	61160	58738	62203	16.24427091	15.99834802	16.06368999	16.3454399	16.25440124	16.43257452	13.85671731	13.16647695	13.29519496	15.17422351	15.82012909	15.70838341	14.87281914	14.95574071	15.19498764	15.90030079	15.84200652	15.92469654	met899	18.7012987	0.004698991	1.039864603	0.640664567	0.347281766	0.809952832	0.952138856	0.962828147	16.34413855	16.10210298	13.43946307	15.56757867	15.00784916	15.88900128	1	1	1	1	1	5	15.20119903	1.075187458	0.048467697	0	0	1	1	C8H7Cl3O5S2	15.34405295	black	-0.209637652	0.153038851	0.092325636	0.455976059	-0.112463485	-0.133633469	0.097379052	-0.899620229	-0.894633495	0.091264163	0.052638038	0.012235679	0.055224675	-0.902007961	0.167128962	0.104225852	0.119692009	0.074830009
47057	1	13	4326	14.525	266.998444	-197	" 2-(2-Pyridyl)-3-(trimethylsilyl)-5,6,7,8-tetrahydroquinoline"	C17H22N2Si	874	874	31.60%		 w9n11	415918	 2-[2'-(p-Chlorophenyl)-1'-methylethenyl]-benzimidazole	C16H13ClN2	867	867	24.20%		 w9n11	375967	 2-[2'-(p-Chlorophenyl)-1'-methylethenyl]-benzimidazole	C16H13ClN2	864	864	21.40%		 w9n11	375968	met_1032	9447	4987	7771	5823	5219	14116	6696	7390	7294	500	4095	500	6726	2893	3581	4663	4733	4115	13.20564054	12.28395649	12.92388455	12.5075469	12.34955769	13.78504371	12.70908381	12.85135865	12.83249448	8.965784285	11.99964774	8.965784285	12.71553306	11.49835061	11.8061468	12.18704271	12.20853921	12.00667672	met1032	14.54545455	0.024102494	0.074090559	-0.260973331	0.166235568	-0.045031396	-0.639169914	-0.074416242	12.8807161	12.80449386	12.79764565	9.977072102	12.00667682	12.13408621	1	1	1	1	1	5	11.94399493	1.078426119	0.061044635	0	0	1	1	C17H22N2Si	18.3819927	black	-0.244861685	-0.367845838	-0.170212471	-0.044290221	-0.073484464	0.340046361	0.137663279	0.184464042	0.176579382	-0.952450498	-0.050672323	-0.91438692	0.147145589	-0.177719255	-0.104520522	-0.04282988	-0.049828467	-0.130590378
28788	1	37	12471	41.853001	235.137146	-1558	" [.eta(4)-1,4-Hexadiene]-[.eta(5).-pentamethylcyclopentadienyl ] cobalt"	C16H25Co	503	938	21.40%		 w9n11	398835	 [.eta(6).-Hexamethylbenzene ][.eta(5).-pentamethylcyclopentadienyl ] cobalt	C16H25Co	498	929	17.30%		 w9n11	398834	 [ .eta(3).-Allyl]-[.eta(5).-pentamethylcyclopentadienyl] cobalt	C13H20Co	495	923	15.30%		 w9n11	280327	met_615	27995	17458	500	12366	13796	13022	4457	500	6238	11729	7876	7341	6842	5668	6702	13754	13273	15243	14.77288156	14.09160067	8.965784285	13.59409129	13.75196241	13.66866342	12.12185725	8.965784285	12.60686784	13.5177924	12.9432474	12.84176089	12.74020239	12.46862404	12.71037597	13.74756363	13.69620687	13.89585925	met615	17.62770563	0.00723315	0.295172009	-0.320705157	-0.271741066	0.135768327	0.25278941	0.380121277	13.67157238	12.61008884	11.23150312	13.10093356	12.63973413	13.77987658	1	1	1	1	0	4	12.67242725	1.078844022	0.048467697	0	0	1	1	C16H25Co	5.618166927	black	-1.418631617	-1.255579027	-1.266897303	0.038079044	0.141883077	0.854659733	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42051	1	110	12330	41.380001	179.107178	120	" 5-[(Hydroxyimino)methyl]-1,2,3,4,5-pentamethylcyclopentadiene"	C11H17NO	900	963	68.40%		 w9n11	128792	 (R)-(-)-2-(3'-Methoxyphenyl)propionamide	C10H13NO2	848	912	13.70%		 w9n11	128486	" 7-Ethyl-4,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-ol"	C12H16O3	832	896	7.87%		 w9n11	203721	met_930	1.42E+06	975436	873120	553345	514172	476705	500	369307	323899	500	361409	283302	373533	349882	369525	493859	504924	521841	20.4374595	19.89568769	19.73582042	19.07781973	18.97189152	18.86273723	8.965784285	18.49446108	18.30518449	8.965784285	18.46327291	18.11198126	18.51087618	18.41650892	18.49531245	18.91373968	18.94570673	18.99325077	met930	11.58441558	0.071908664	1.772014781	1.714325342	0.840853251	1.796290067	0.839045762	1.808665657	18.97081616	20.02298921	15.25514329	15.18034615	18.47423252	18.95089906	0	1	1	1	1	4	17.57672204	1.079314796	0.124918256	0	0	0	0	C11H17NO	4.328351225	black	1.921021795	1.805274555	1.900178594	2.001446459	2.018942871	2.052691957	2.059030523	2.002145072	1.950003901	2.222881268	2.058953044	2.013574767	2.145636399	2.109974141	2.066041533	2.177460304	2.137285482	2.097942475
33895	1	15	6389	21.446999	105.033707	113	" 2,3,4-Tri-O-benzoyl-?D-glucopyranosylamine hydrochloride"	C27H26ClNO8	936	952	44.20%		 w9n11	780988	" Methyl 2-(benzoyloxymethyl)-1-epi-carboxy-4-(3,4,5-trimethoxyphenyl)-6,7-(methylenedioxy)-1,2-dihydronaphthylene-4-carboxylate "	C31H30O11	931	947	35.60%		 w9n11	795304	 (S)-(-)-N-Butyl-1-phenylethyl carbamate	C13H19NO2	894	910	8.67%		 w9n11	240160	met_810	500	500	500	450733	500	251501	430526	404829	434199	500	388258	500	346988	500	500	422935	347839	430530	8.965784285	8.965784285	8.965784285	18.78191355	8.965784285	17.94020461	18.71574084	18.62695312	18.72799688	8.965784285	18.56665613	8.965784285	18.40452624	8.965784285	8.965784285	18.69007643	18.40806017	18.71575424	met810	16.83116883	0.009924167	0.725202432	-1.313702649	1.818352919	-0.020796444	-0.030568818	1.713055886	15.22930082	8.965784285	18.69023028	12.1660749	12.1120316	18.60463028	1	0	1	1	0	3	14.10775027	1.079498894	0.048467697	0	0	1	1	C27H26ClNO8	4.897361491	black	-1.418631617	-1.255579027	-0.879754825	0.571765721	0.785992507	1.009869957	-0.929047357	-0.899620229	-0.894633495	0.949947472	1.285847944	1.398923763	2.193870044	2.176416401	2.196723793	1.82856634	1.869054329	1.762137175
30757	0.999816	150	14596	48.983002	85.101311	-1823	" Ethyl 5-(4""-chlorobenzoylamino)-1,2,3-selenadiazole-4-carboxylate"	C12H10ClN3O3Se	333	657	49.40%		 w9n11	605000	" [1R-[1?(1R*,3R*),3a?,4?,7a?)]]-?-[4-(1-ethoxyethoxy)-3-fluoro-4-methylpentyl]octahydro-4-[(tetrahydro-2H-pyran-2-yl)oxy]-7a-methyl-"	C29H51FO6	304	851	14.00%	112138-97-3	 w9n11	775995	" 1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorododecane"	C12H14F12	286	907	7.21%		 w9n11	653484	met_716	500	484067	500	500	500	15629	500	500	500	500	500	500	500	500	4348	500	500	500	8.965784285	18.88484722	8.965784285	8.965784285	8.965784285	13.93193785	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.08613623	8.965784285	8.965784285	8.965784285	met716	4.70995671	0.58151429	-0.557193207	-0.429131181	-0.907767027	-0.612960304	-0.920334869	-0.949746451	10.62116881	12.2721386	8.965784285	8.965784285	10.0059016	8.965784285	0	1	1	1	1	4	9.83507861	1.07992719	0.614387417	0	0	0	0	C12H10ClN3O3Se	1.737364137	black	-0.935298107	-1.255579027	-1.266897303	-0.933299322	-1.021077498	-0.996562187	-0.875179268	-0.774081046	-0.771739062	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10635	1	60	10908	36.609001	135.081116	-146	" 1,6-bis(Acetoxy)-6-[6'-methyl(o-acetyl)salicyloxy]-2-(acetoxymethyl)-2-cyclohexen-1-one"	C23H22O10	733	914	96.50%		 w9n11	741022	" (RS,RS)-1-Dimethyl(phenyl)silyl-1,2-epoxypropane"	C11H16OSi	573	948	2.41%		 w9n11	160050	" 6-Acetoxy-14,15,20-tris-nor-Labdane-8,13-dione"	C22H34O6	500	827	0.32%		 w9n11	667157	met_168	13940	8802	9369	6293	5687	6798	500	4036	3662	6783	500	500	5085	4114	500	7347	6624	6620	13.76694294	13.10361566	13.19367935	12.61953223	12.47345209	12.73089465	8.965784285	11.97871046	11.83841608	12.72770778	8.965784285	8.965784285	12.31203206	12.00632608	8.965784285	12.84293956	12.69348696	12.6926155	met168	13.52380952	0.035432196	-0.001396942	-0.111161989	-0.362289671	-0.304686098	-0.563378349	0.093807133	12.60795965	13.35474598	10.92763694	10.21975878	11.09471414	12.74301401	0	1	1	1	0	3	11.66797397	1.080561174	0.075756412	0	0	1	1	C23H22O10	3.689833437	black	-0.093616892	0.148840807	-0.369854078	-0.131542602	-0.173055015	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.143454113	-0.346012772	-0.293270949	-0.912222436	-0.234508353	-0.914764625	-0.143378033	-0.944790729	-0.192684752
35414	1	12	5758	19.330002	83.085457	-897	 1-Cyclobutylcyclopropanol	C7H12O	706	882	32.00%		 w9n11	18336	 4-methoxybut-1-yne	C5H8O	690	866	18.40%	36678-08-7	 w9n11	4288	 1-Ethenyl-2-ethoxycyclopropane	C7H12O	681	830	13.40%		 w9n11	18315	met_824	11778	500	500	10281	500	500	500	500	23557	500	500	500	500	500	500	500	500	500	13.52380696	8.965784285	8.965784285	13.32769298	8.965784285	8.965784285	8.965784285	8.965784285	14.5238682	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met824	5.333333333	0.501824925	-0.611125367	-0.893085405	-0.394506334	-0.909665007	-0.920334869	-0.949746451	10.41975385	10.48512518	10.81847892	8.965784285	8.965784285	8.965784285	0	0	1	1	1	3	9.640191391	1.080865869	0.535411633	0	0	0	0	C7H12O	4.298264273	black	1.340703229	1.381950897	1.398276663	1.512412779	1.441908341	1.410062578	1.70610752	1.673215901	1.598669384	1.687640114	1.636386579	1.932332062	1.745470846	1.749119833	1.719799018	1.736498747	1.619289053	1.611269855
20790	1	15	6852	23	136.112274	-119	" 3-Methyl-,2,3,5,6-Tetrahydro-7(1H)-indolizinone"	C9H13NO	872	903	49.20%	141346-16-9	 w9n11	68784	 2-[(methoxymethyl)carbonyl]pyridine	C8H9NO2	821	851	9.92%	105729-06-4	 w9n11	68194	 5-Acetylimidoyl-4-amino-6-methylpyrimidine	C7H9N3O	819	849	9.15%		 w9n11	68131	met_372	500	500	500	2292	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	11.16239133	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met372	14.64935065	0.02316651	-0.812263491	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.697986633	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.081666291	0.058949523	0	0	1	1	C9H13NO	5.917924957	black	-0.623039664	-0.3261437	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
14094	1	29	7360	24.705002	94.043068	-760	" 1-[2?-hydroxy-4-(hydroxymethyl)cyclopent-3-en-1?-yl]pyrimidine-2,4(1H,3H)-dione"	C18H12N2O4	563	763	37.90%		 w9n11	517625	" (1R,2S,5S)-7,7-Ethylenedioxy-2-methylbicyclo[3.3.0]octan-3-one"	C11H16O3	558	678	30.60%		 w9n11	171431	 4-dimethylaminobut-2-yn-1-ol	C6H11NO	498	703	5.42%		 w9n11	19106	met_238	5137	4879	8942	1911	1686	2248	500	778	500	500	960	969	500	500	500	500	1469	1468	12.32671036	12.25236977	13.12638183	10.90011206	10.71938882	11.13442632	8.965784285	9.603626345	8.965784285	8.965784285	9.906890596	9.920352855	8.965784285	8.965784285	8.965784285	8.965784285	10.52061868	10.51963625	met238	12.70995671	0.047880175	-0.472444675	-0.326196227	-0.848447222	-0.909665007	-0.741357598	-0.664226665	10.91797573	12.56848732	9.178398305	9.597675912	8.965784285	10.00201307	0	1	1	1	1	4	10.06247178	1.085019265	0.093014534	0	0	1	1	C18H12N2O4	3.806640777	black	2.337415768	2.338957265	2.453600855	2.341588594	2.798488034	2.468019431	2.492938628	2.539795586	2.87249882	2.509338658	2.897932902	-0.91438692	2.939844383	2.996112475	2.459791622	2.847678052	2.817630395	2.784897147
30640	1	46	12759	42.818996	281.051727	-907	 2-[Hydroxy(4'-nitrophenyl)methyl]-11-phenoxyprop-2-en-1-one	C16H13NO5	600	833	30.60%		 w9n11	462394	" Methyl 2,3-Dideoxy-4-O-propargyl-6-O-(tert-butyldimethylsilyl)-?-D-erythro-hex-2-enopyranoside"	C16H28O4Si	596	794	25.90%		 w9n11	496505	 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone	C18H14ClNO	584	709	17.20%		 w9n11	451531	met_702	26372	28618	27390	22381	18468	13411	12680	12528	11518	22334	12410	500	12370	500	500	14844	12567	17207	14.68671937	14.80463523	14.74136165	14.44998688	14.17274002	13.7111292	13.63026713	13.6128685	13.49160261	14.44695404	13.5992155	8.965784285	13.59455788	8.965784285	8.965784285	13.85759229	13.61735267	14.07070797	met702	7.757575758	0.256407389	0.417881593	0.268351283	0.385423618	-0.473762495	0.029161035	0.399084552	14.11128536	14.74423875	13.57824608	12.33731794	10.50870882	13.84855097	0	1	1	1	1	4	13.00341251	1.085198624	0.285952274	0	0	0	0	C16H13NO5	6.56371595	black	1.632821811	1.233469779	1.271546723	-0.039827234	0.580754555	0.540774091	0.541153112	1.270979833	0.917824692	0.826009586	-0.89416719	0.689938322	0.620429612	-0.902007961	-0.914764625	0.916719123	0.892387213	0.816155639
17062	0.999909	259	12572	42.192001	73.031639	-192	 N-(p-Chlorophenyl)-[1-(t-butylsulfinyl)-2-naphthyl]methanimine	C21H20ClNOS	648	657	92.90%		 w9n11	624663	" 2-(5-HYDROXY-1,6-DIMETHYL-4,11-DIOXO-4,11-DIHYDRO-1H-ISOCHROMANO(7,6-F)INDAZOL-8-YL)ACETIC ACID METHYL "	C19H18N2O6	464	582	1.52%	55051-12-2	 w9n11	626171	" Tetrasiloxane, decamethyl- (CAS)"	C10H30O3Si4	446	840	0.78%	141-62-8	 w9n11	490134	met_294	93938	74656	63597	34382	32479	27754	21798	20760	16685	500	500	19484	21246	500	19584	33306	32393	35874	16.51942126	16.18797059	15.95667109	15.06936585	14.98721959	14.76040809	14.41190815	14.34151882	14.02626407	8.965784285	8.965784285	14.25000227	14.37490363	8.965784285	14.25738784	15.02349448	14.98339447	15.130651	met294	11.96536797	0.062745877	0.648450567	0.67308192	0.576808788	0.102886868	-0.41237931	0.729867895	14.93899784	16.22135431	14.25989701	10.72719028	12.53269192	15.04584665	0	1	1	1	0	3	13.75739603	1.085888478	0.113930537	0	0	0	0	C21H20ClNOS	1.730935658	black	0.528032678	0.518321842	0.500448288	0.544122477	-1.021077498	-0.035428427	0.020291488	0.490811977	0.434132968	-0.952450498	0.51770293	0.410867814	-0.053514816	0.059103044	0.309881739	-0.937350513	-0.944790729	0.355565902
24078	0.90741	78	12572	42.192001	73.031639	-1558	 4-Trifluoromethyl-6-pentyl-2-phenylpyrimidine	C16H17F3N2	478	574	33.10%		 w9n11	448247	" Silane, trimethyl-2-propenyl- (CAS)"	C6H14Si	465	809	21.40%	762-72-1	 w9n11	20278	" 4-Cyclohexyl-6-methyl-5,6-dihydro-2(3H)-benzo[f]isoquinolone"	C20H23NO	457	502	16.00%		 w9n11	446700	met_465	93938	74656	63597	34382	32479	27754	21798	20760	16685	500	500	19484	21246	500	19584	33306	32393	35874	16.51942126	16.18797059	15.95667109	15.06936585	14.98721959	14.76040809	14.41190815	14.34151882	14.02626407	8.965784285	8.965784285	14.25000227	14.37490363	8.965784285	14.25738784	15.02349448	14.98339447	15.130651	met465	11.96536797	0.062745877	0.648450567	0.67308192	0.576808788	0.102886868	-0.41237931	0.729867895	14.93899784	16.22135431	14.25989701	10.72719028	12.53269192	15.04584665	0	1	1	1	0	3	13.75739603	1.085888478	0.113930537	0	0	0	0	C16H17F3N2	1.730935658	black	1.175373126	1.220638377	1.241930007	0.508563163	0.409702723	0.412993517	0.627988847	0.581022326	0.527678309	0.722242517	0.569618527	0.353499332	0.444245296	0.482345042	0.504299797	0.605238756	0.513509604	0.428946384
10629	0.901851	57	10561	35.445	73.033821	-1774	" Undecanoic acid, 11-phenoxy- (CAS)"	C17H26O3	456	518	14.40%	7170-44-7	 w9n11	404609	 Chloromethyl 8-chloro-octanoate	C9H16Cl2O2	439	583	7.84%	80418-70-8	 mainlib	20384	 Chloromethyl 8-chloro-octanoate	C9H16Cl2O2	439	583	7.84%	80418-70-8	 w9n11	253775	met_167	9188	3690	500	2345	2985	500	500	500	500	500	500	2041	500	500	500	2441	500	500	13.16553514	11.8494051	8.965784285	11.19537221	11.54351522	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.99506047	8.965784285	8.965784285	8.965784285	11.25325658	8.965784285	8.965784285	met167	1.090909091	0.981930142	-0.56857697	-0.668988724	-0.907767027	-0.909665007	-0.725266816	-0.73800817	10.5682239	11.32690818	8.965784285	9.642209679	8.965784285	9.72827505	0	1	1	1	1	4	9.725792295	1.086618301	0.981930142	0	0	0	0	C17H26O3	2.06048303	black	-0.034921595	-0.129353599	-0.32190685	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
10863	1	9	5405	18.146	57.06992	-458	" 3,3,4,4-Tetraethylhexane"	C14H30	777	894	41.30%	5171-86-8	 w9n11	178335	" Pentadecane, 2,6,10-trimethyl-"	C18H38	767	881	29.20%	3892-00-0	 w9n11	337190	 Tricosane (CAS)	C23H48	734	845	7.63%	638-67-5	 w9n11	528819	met_177	500	7280	500	7958	500	500	6884	500	500	500	500	500	500	500	500	500	500	500	8.965784285	12.82972274	8.965784285	12.95819018	8.965784285	8.965784285	12.74903138	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met177	6.458874459	0.373794074	-0.645449037	-0.969120733	-0.548402258	-0.909665007	-0.920334869	-0.949746451	10.29658625	10.25376377	10.22686665	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.475596655	1.086642523	0.404384009	0	0	0	0	C14H30	3.145041331	black	0.68658027	0.691315914	0.70908881	0.639234767	0.55026056	0.464104431	0.565129787	0.474294615	0.398880327	0.556220767	0.471013951	0.48862199	0.507458993	0.586190042	0.498234379	0.633767757	0.552627885	0.66770923
23409	1	131	11306	37.943996	71.084419	-233	" 2-Azido-2,3-dimethyl-1,2,6,13-tetrahydrobenzo[g]pyridazino[1,2-b]phthalazine-6,13-dione isomer"	C18H15N5O2	783	960	60.10%		 w9n11	549353	" 5-Iodo-1,4-dimethoxy-2,3-dimethylbenzene"	C10H13IO2	712	752	8.55%		 w9n11	441433	 1-Phenyl-2-(trifluoromethyl)-6-methoxybenzimidazole	C15H11F3N2O	693	734	4.15%		 w9n11	442318	met_451	23088	29253	22784	6468	4260	500	5495	500	500	500	500	500	500	500	500	500	500	500	14.49485558	14.83629697	14.47573343	12.65910396	12.05663772	8.965784285	12.42390377	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met451	12.27705628	0.05606585	-0.384710396	0.228936681	-0.579285625	-0.909665007	-0.920334869	-0.949746451	11.22717532	14.60229533	10.11849078	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.32362779	1.087522288	0.105147719	0	0	0	0	C18H15N5O2	1.873403608	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.399295555	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.611912466	-0.914764625	-0.937350513	-0.509488939	-0.967098111
29826	0.775803	236	14152	47.493	85.101479	-857	" methyl 8,13-epoxy-1-oxo-2-oxalabdane-3b-carboxylate"	C21H34O5	590	892	54.70%		 w9n11	619274	 3-Methylpentacosane	C26H54	538	714	10.90%	6902-54-1	 mainlib	25506	" Tetracosane, 3-ethyl- (CAS)"	C26H54	519	684	5.30%	55282-17-2	 w9n11	620042	met_651	500	347279	500	500	500	17059	500	500	500	500	500	4262	500	500	500	500	500	500	8.965784285	18.40573565	8.965784285	8.965784285	8.965784285	14.05824546	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.05731488	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met651	4.294372294	0.636906737	-0.545516183	-0.47185784	-0.907767027	-0.909665007	-0.623155579	-0.949746451	10.66327134	12.11243474	8.965784285	9.996294482	8.965784285	8.965784285	0	1	1	1	1	4	9.801216415	1.087953871	0.657530384	0	0	0	0	C21H34O5	1.79187415	black	-1.418631617	-0.582047718	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30280	1	217	14152	47.493	85.101479	124	" [6-2H]-A,B-Bisnor-3?-[(methylmercurio)methyl]-5?-cholestan-5-carbaldehyde"	C28H47DHgO	795	998	76.50%		 w9n11	799977	 3?-Acetoxy-5?-butanoyloxycholestane	C33H56O4	737	925	14.10%		 w9n11	776978	 3?-Cholesterol Methylsulfinate	C28H48O2S	724	909	9.10%		 w9n11	733170	met_676	500	347279	500	500	500	17059	500	500	500	500	500	4262	500	500	500	500	500	500	8.965784285	18.40573565	8.965784285	8.965784285	8.965784285	14.05824546	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.05731488	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met676	4.294372294	0.636906737	-0.545516183	-0.47185784	-0.907767027	-0.909665007	-0.623155579	-0.949746451	10.66327134	12.11243474	8.965784285	9.996294482	8.965784285	8.965784285	0	1	1	1	1	4	9.801216415	1.087953871	0.657530384	0	0	0	0	C28H47DHgO	1.79187415	black	-0.844701032	-0.604672841	-0.898711886	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.817703529	-0.719109371
30083	0.668428	144	14564	48.875	85.101479	-1323	" Bis(2-Chloroethyl) 4,4'-biphenyldicarboxylate"	C18H16Cl2O4	500	618	29.70%		 w9n11	618413	" 16?-Chloro-3?,17?-dihydroxy-pregn-5-en-20-one"	C21H31ClO3	499	679	28.60%		 w9n11	619218	" 11-Hydroxy-3,8,10-trimethoxy-1-methyl-12H-benzo[b]xanthen-12-one"	C21H18O6	487	672	19.00%	83375-27-3	 w9n11	619049	met_663	500	330417	500	500	500	18301	500	500	500	500	500	5545	500	500	500	500	500	500	8.965784285	18.33392839	8.965784285	8.965784285	8.965784285	14.15963486	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.43697175	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met663	4.294372294	0.636906737	-0.536142824	-0.478261535	-0.907767027	-0.909665007	-0.586660336	-0.949746451	10.69706781	12.08849899	8.965784285	10.12284677	8.965784285	8.965784285	0	1	1	1	1	4	9.821739722	1.089121491	0.657530384	0	0	0	0	C18H16Cl2O4	1.741206731	black	-1.418631617	1.261861087	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30282	1	205	14564	48.875	85.101479	-1844	" Dimethyl 6-diethylamino-5-methyl-4-methylthio-1-tert-butylphenyl-2,3-dicarboxylate"	C20H31NO4S	425	611	15.40%		 w9n11	645808	" Methyl (Z)-6-Bromo-3-(1-cyano-2-methoxy-2-oxoethylidene)-2,3-dihydro-2-hydroxy-1H-indole-1-carboxylate"	C14H11BrN2O5	412	533	9.92%		 w9n11	617969	" 4,6,7,8-tetrachloro-5,5-dimethoxyhexacyclo[5.5.1.0(2,6).0(3,10).0(4,8).0(9,13)]tridec-11-ene"	C15H14Cl4O2	401	502	6.80%	116634-27-6	 w9n11	618060	met_677	500	330417	500	500	500	18301	500	500	500	500	500	5545	500	500	500	500	500	500	8.965784285	18.33392839	8.965784285	8.965784285	8.965784285	14.15963486	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.43697175	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met677	4.294372294	0.636906737	-0.536142824	-0.478261535	-0.907767027	-0.909665007	-0.586660336	-0.949746451	10.69706781	12.08849899	8.965784285	10.12284677	8.965784285	8.965784285	0	1	1	1	1	4	9.821739722	1.089121491	0.657530384	0	0	0	0	C20H31NO4S	1.741206731	black	-1.418631617	0.130769312	-0.629675063	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
47066	1	21	8144	27.334999	225.059448	909	" 2,2',3,3'-Tetrahydro-1,3,3,5'-tetramethyl-4'-methoxycarbonyl-1'-methoxycarbonylaminospiro[1H-indole-2,2'-pyrrole]"	C19H25N3O4	901	901	95.50%		 w9n11	605679	" 2-Acetyl-4-(4-chlorophenyl)-2H-1,4-thiazin-3(4H)-one"	C12H10ClNO2S	545	828	0.95%		 w9n11	371997	" 1-(4'-Bromophenacyl)-4-(4-tolyl)-1,2,4-triazol-1-ium bromide"	C17H15Br2N3O	541	839	0.80%		 w9n11	719968	met_1033	5081	7267	3915	4726	5083	3238	2197	2796	1848	7230	1888	500	1956	500	500	2624	2278	2909	12.31089675	12.82714419	11.93479659	12.20640391	12.31146452	11.66088727	11.10131915	11.44914865	10.85174904	12.81977993	10.88264305	8.965784285	10.93369065	8.965784285	8.965784285	11.357552	11.15355203	11.50630758	met1033	6.545454545	0.364933019	-0.153815286	-0.386449991	-0.299801853	-0.724342629	-0.376995991	-0.294133719	12.05958523	12.35761251	11.13407228	10.88940242	9.621753075	11.33913721	0	1	1	1	1	4	11.0683955	1.089551348	0.395983376	0	0	0	0	C19H25N3O4	8.23338051	black	-0.492564272	-0.222523135	-0.444262567	-0.128211095	-0.084152088	-0.249082675	-0.320493929	-0.206755805	-0.372155826	0.144628332	-0.361229385	-0.91438692	-0.356255302	-0.902007961	-0.914764625	-0.273173571	-0.340992533	-0.268235053
6902	1	21	8641	29.003	57.069992	-1302	" (Z)-6,6-Dimethylhept-2-en-1,5-diol"	C9H18O2	623	842	13.60%		 w9n11	83841	 10'-bromo-1-decene	C10H21Br	613	752	9.57%		 w9n11	235437	 n-Decyl prop-2-ynoate	C13H22O2	608	832	7.71%		 w9n11	210352	met_87	81126	56417	40172	10176	500	9321	500	500	500	500	500	500	500	500	500	500	5737	8452	16.30787674	15.78384233	15.29390267	13.31288296	8.965784285	13.18626903	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.4860808	13.04507705	met87	8.675324675	0.192677664	-0.222321089	0.556308865	-0.907767027	-0.909665007	-0.920334869	-0.25184049	11.82164542	15.79520725	8.965784285	8.965784285	8.965784285	11.49898071	0	1	1	1	1	4	10.83830816	1.09072793	0.221722493	0	0	0	0	C9H18O2	1.967727201	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	2.464318338	2.134054265	-0.929047357	2.502057779	-0.894633495	2.56618961	2.440582615	2.634115464	-0.912222436	2.674813067	2.674963907	2.430865405	2.409796272	2.32253546
19971	1	18	4413	14.817	69.069763	342	 4-bromopyrazole-3(5)-carboxylic acid	C4H3BrN2O2	955	955	93.80%	13745-17-0	 w9n11	153530	 ?-Acetoxydihydrocoumarin	C11H10O4	841	841	5.70%	87532-12-5	 w9n11	197141	" 6-Methyl 1,2,3,4-tetrahydroquinolizinium Iodide"	C10H14IN	735	735	0.38%		 w9n11	394588	met_342	36467	24665	27193	24762	70741	15944	13120	18545	500	25270	20568	12782	500	23775	21733	21084	17621	21710	15.1543039	14.59017767	14.7309477	14.59584022	16.11025899	13.96072599	13.6794801	14.17874265	8.965784285	14.62513804	14.32811389	13.64182597	8.965784285	14.53715772	14.40759972	14.36386098	14.10500818	14.40607211	met342	9.142857143	0.165701856	0.635366282	0.291413376	0.024788785	0.138899622	0.563112835	0.521560714	14.88894174	14.82514309	12.27466901	14.1983593	12.63684724	14.29164709	1	1	1	1	1	5	13.64533315	1.091138016	0.197886007	0	0	0	0	C4H3BrN2O2	4.661521428	black	-0.820398331	-0.835422392	-0.932568399	-0.935194262	-1.021077498	-0.996562187	-0.929047357	-0.721660813	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.898720323	-0.914764625	-0.937350513	-0.944790729	-0.884941311
30537	1	46	13305	44.651001	73.041466	-278	" 1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde, 2,2a,3,3,4,7-hexachlorodecahydro-, (1?,2?,2a?,4?,4a?,5?,6a?,6b?,7R*)-"	C12H8Cl6O	645	841	93.40%	7421-93-4	 w9n11	640175	" 11-(3',4'-Dichlorophenyl)-2,3,4,11-tetrahydropyrido[2,3-d]pyrimido[1,2-a]pyrimidin-6(6H)-one"	C16H12Cl2N4O	519	671	4.13%		 w9n11	577690	" 3,4,5-TRICHLORO-2-(3,5-DICHLORO-2-METHOXYPHENYL)PYRROLE"	C11H6Cl5NO	485	620	1.06%	69640-34-2	 w9n11	571300	met_695	500	500	28246	16515	500	9254	500	4827	500	500	500	9373	12700	3995	500	15132	500	16216	8.965784285	8.965784285	14.78575896	14.01148935	8.965784285	13.17586138	8.965784285	12.23691111	8.965784285	8.965784285	8.965784285	13.19429517	13.63254088	11.96397979	8.965784285	13.88531506	8.965784285	13.98513037	met695	3.670995671	0.721097779	-0.158388669	-0.77618233	-0.6035497	-0.184367544	-0.513861174	-0.034122457	12.05104501	10.90577584	10.05615989	10.37528791	11.52076832	12.27874324	1	1	1	1	0	4	11.02734704	1.092832661	0.736035775	0	0	0	0	C12H8Cl6O	1.635830426	black	-1.418631617	2.371028912	1.759135839	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	1.206676761	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32559	1	14	1436	4.829	67.054222	-328	 Bicyclo[2.1.0]pentane	C5H8	834	940	33.60%	185-94-4	 w9n11	1461	" (R,S)-4-Heptyn-2-ol"	C7H12O	817	923	18.40%	90134-40-0	 w9n11	18041	" 1,2-Butadiene, 3-methyl- (CAS)"	C5H8	804	904	11.90%	598-25-4	 w9n11	1425	met_787	26314	24742	25704	55473	49529	48916	36312	32941	36208	10472	16297	15498	13599	11990	13287	21972	20541	21921	14.68354295	14.5946745	14.64970527	15.75949813	15.59598587	15.57801881	15.14815877	15.00759673	15.14402087	13.35424938	13.99231879	13.91979443	13.73121295	13.54954404	13.69772778	14.42337858	14.3262188	14.42002599	met787	19.08225108	0.004026955	0.844971735	0.240868901	0.811908991	0.426022496	0.438122654	0.548699938	15.64450094	14.64264091	15.09992546	13.7554542	13.65949492	14.38987446	1	1	1	1	1	5	14.30947799	1.093296412	0.048467697	0	0	1	1	C5H8	13.88573659	black	1.152530012	1.171845671	1.218569316	1.297600399	1.356768351	1.415816977	1.570720667	1.591670208	1.502439223	1.836119868	1.561421514	1.710691261	1.515993849	1.534520775	1.564977449	1.508149788	1.428431656	1.414216592
30722	1	26	14652	49.169998	368.342743	-190	" Cholesta-3,5-diene (CAS)"	C27H44	866	866	27.70%	747-90-0	 w9n11	623874	 4-Cholesten-3-ol	C27H46O	850	850	16.00%		 w9n11	655700	" 1,4-Dimethyl-2,3-bis(p-methoxyphenyl)-naphthalene"	C26H24O2	845	845	12.90%		 w9n11	623818	met_713	1739	5334	3051	2647	2871	500	500	500	500	500	500	500	500	500	981	1004	500	1187	10.76404222	12.38100211	11.57506646	11.37014248	11.48733762	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.938109326	9.971543554	8.965784285	10.21310422	met713	3.220779221	0.780670076	-0.557586295	-0.602205091	-0.907767027	-0.817209599	-0.920334869	-0.742275518	10.60775479	11.57337026	8.965784285	8.965784285	9.289892632	9.716810686	0	1	1	1	1	4	9.70232843	1.093320523	0.790884451	0	0	0	0	C27H44	7.491209233	black	-0.042440025	1.149959732	0.934237467	-1.031289174	-1.021077498	-0.996562187	0.206837839	-0.899620229	-0.894633495	0.777948016	-0.89416719	-0.91438692	-0.912222436	0.991363392	0.819504535	-0.937350513	1.263985324	-0.967098111
13439	1	49	10678	35.837002	121.062729	-122	" 1,4-Bis(2-chloroethyl)piperidine"	C8H16Cl2N2	754	946	82.50%		 w9n11	207883	 ?-[(6'-Methoxytetrahydronaphth-1'-yl)methyl]-?-butyrolactone	C16H20O3	706	886	17.10%		 w9n11	353122	" Methyl 6,6,7,7,8,8,9,9,9-Nonadeuterio-non-4-ene-1-carboxylate"	C11H11D9O2	522	655	0.28%		 w9n11	141839	met_220	4545	500	3388	2433	500	2505	500	500	500	500	500	1961	500	500	500	1434	500	500	12.15006458	8.965784285	11.72621816	11.2485206	8.965784285	11.29059489	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.93737382	8.965784285	8.965784285	8.965784285	10.48582931	8.965784285	8.965784285	met220	2.303030303	0.889827704	-0.589336172	-0.764907505	-0.907767027	-0.909665007	-0.730812055	-0.809044541	10.50163326	10.94735567	8.965784285	9.622980797	8.965784285	9.472465959	0	1	1	1	1	4	9.5948742	1.094504528	0.895611171	0	0	0	0	C8H16Cl2N2	3.378148903	black	0.529050922	0.269676502	0.022119997	0.372500836	-1.021077498	0.227498625	0.518569571	0.703839267	0.68438619	0.350337226	0.464288313	0.557943953	0.547621682	0.678840049	0.82142299	0.308435287	0.58870159	0.552944141
26589	1	31	12096	40.594997	73.033875	-1051	" 3-(2,3-Dimethylphenyl)-3-phenylpropylamine"	C17H21N	512	845	38.20%		 w9n11	293368	" 1a,9b-dihydro-4-methylphenanthro[9,10-b]oxirene"	C15H12O	467	712	8.14%	111005-38-0	 w9n11	205516	 1-(2'-methoxyphenyl)-2-phenylacetylene	C15H12O	464	697	7.19%	41398-67-8	 w9n11	205519	met_546	50559	48128	34767	18492	14310	13173	9925	500	500	13328	500	9941	8863	8788	500	13011	15472	17644	15.62568031	15.55458885	15.08543096	14.17461365	13.80473605	13.68529632	13.27685139	8.965784285	8.965784285	13.70217269	8.965784285	13.27917527	13.1135794	13.10131915	8.965784285	13.66744423	13.91737208	14.10689005	met546	16.19047619	0.01276731	0.355561549	0.453656764	-0.498265455	-0.124816798	-0.056281629	0.412401971	13.88821534	15.42190004	10.40280665	11.98237741	11.72689428	13.89723545	0	1	1	1	0	3	12.68624277	1.094746143	0.048467697	0	0	1	1	C17H21N	1.799085611	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.553773215	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21939	1	33	11847	39.759003	161.096527	-1008	" (S)-4-Bromo-3,5-hexadien-2-ol"	C6H9BrO	628	829	61.60%		 w9n11	120280	 6-(2-Chloroethyl)-2-piperidinone	C7H12ClNO	597	788	16.80%		 w9n11	88233	" 4-bromo-5-methyl-2,5-dihydro-furane"	C5H5BrO2	573	739	5.62%	130077-93-9	 w9n11	120122	met_414	14615	9361	9420	10550	7185	8058	500	500	5531	10716	6896	4393	500	5859	500	9594	9113	7960	13.83516221	13.19244694	13.20151134	13.36495538	12.81077244	12.97620609	8.965784285	8.965784285	12.43332463	13.38747887	12.75154406	12.10099078	8.965784285	12.51643873	8.965784285	13.22791672	13.15371035	12.95855272	met414	10.78787879	0.095157732	0.122013124	-0.096221446	-0.587557368	-0.571181089	0.151450234	0.196166251	13.05064464	13.40970683	10.12163107	12.74667124	10.14933577	13.11339326	0	1	1	1	0	3	11.90814763	1.095942462	0.14493446	0	0	0	0	C6H9BrO	4.051825117	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.118362587	0.348932532	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30349	1	58	10963	36.792999	73.046188	-814	 7-[(4'-Formphenyl)ethynyl]-10-methyl-10H-phenothiazine	C22H15NOS	639	767	45.00%		 w9n11	568049	" 2,3,5,6-Tetramethoxydibenzo[f,hi]indolizine-11-one"	C19H19NO5	597	719	10.10%		 w9n11	567464	 3-(4'-Methoxyphenyl)-1-acetyl-2-phenylindolizine	C23H19NO2	592	714	8.14%		 w9n11	568148	met_684	500	18539	21516	9346	9397	8418	9162	8564	500	500	7444	6309	9809	7609	500	7036	2984	8891	8.965784285	14.17827581	14.39312227	13.19013332	13.19798453	13.03926179	13.16144685	13.06406908	8.965784285	8.965784285	12.86186234	12.62319564	13.25989035	12.89349115	8.965784285	12.78053977	11.54303182	13.11812998	met684	2.372294372	0.882477255	0.147748084	-0.347600966	-0.128083894	-0.130850597	-0.207688043	0.021211501	13.14245988	12.51239412	11.7304334	11.48361409	11.70638859	12.48056719	1	1	1	1	1	5	11.98267948	1.096788069	0.889038424	0	0	0	0	C22H15NOS	1.985328459	black	-1.418631617	2.371028912	1.759135839	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	1.206676761	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
36389	1	10	5169	17.354	91.03595	130	" (R,S)-(1l,2u,3l,5u,7l)-2-benzyloxy-3-methylbicyclo[3.3.1]nonane-spiro-7,2'-1'-oxacyclopropane"	C18H24O2	852	869	80.10%	132514-36-4	 w9n11	388385	 5-(Prop-2'-ynyloxy)hept-6-en-1-yne	C10H12O	741	861	5.06%		 w9n11	63664	" 1-Cyclopentyl-2,3,3,3-tetrafluoro-1-(phenylmethoxy)prop-1-ene"	C15H16F4O	732	918	3.67%		 w9n11	431803	met_834	4538	500	3865	4230	21735	500	500	500	4105	4584	3797	500	500	4203	4149	3307	500	3545	12.14784089	8.965784285	11.9162527	12.04644195	14.40773248	8.965784285	8.965784285	8.965784285	12.00316651	12.16239133	11.89064428	8.965784285	8.965784285	12.03720374	12.01854794	11.69130733	8.965784285	11.79156991	met834	2.718614719	0.843243698	-0.222154371	-0.747561528	-0.627280275	-0.326588624	-0.345956363	-0.438348705	11.8066529	11.00995929	9.978245025	11.0062733	11.00717866	10.81622051	1	1	1	1	1	5	10.76357536	1.096908092	0.851888322	0	0	0	0	C18H24O2	5.245819408	black	-0.305563473	-0.092797784	-0.146836059	-0.044635588	-0.023933692	-0.360175728	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.047322608	-0.111094011	0.072871029
30432	1	58	13343	44.778999	85.101479	-402	 2-(?-Bromobenzyl)-5-methyl-tetrahydrofuran	C12H15BrO	458	970	54.70%		 w9n11	334312	 pertrimethylsilylated isovaleric acid glucuronide	C23H50O8Si4	448	889	38.60%		 w9n11	792496	" 2?,3?,22?,23?-Tetrahydroxy-24?-methyl-B-homo-7-oxa-5?-cholestan-6-one"	C28H48O6	325	562	1.85%	72075-01-5	 w9n11	757692	met_688	500	153210	500	500	500	24860	500	500	500	500	500	500	500	500	19835	500	500	500	8.965784285	17.22515094	8.965784285	8.965784285	8.965784285	14.60153868	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	14.27576078	8.965784285	8.965784285	8.965784285	met688	5.038961039	0.538825881	-0.495289215	-0.577141127	-0.907767027	-0.404755615	-0.920334869	-0.949746451	10.84436908	11.7189065	8.965784285	8.965784285	10.73577645	8.965784285	0	1	1	1	1	4	9.870407161	1.098674949	0.571513948	0	0	0	0	C12H15BrO	1.900477476	black	0.632523181	0.505142411	0.481127783	-0.714295939	-0.230884826	-0.348917377	-0.387187336	0.368922221	0.111243848	-0.003476251	-0.89416719	-0.124267504	-0.912222436	-0.902007961	-0.914764625	-0.060212972	-0.09692562	-0.159801026
483	1	21	1826	6.137	58.041645	-1230	 3-Hydroxy-2-pentyl(tetrahydro)furan	C9H18O2	580	825	51.50%		 w9n11	83852	 1-methyl-1-(phenylsulfonyl)-5-hexen-2-one	C13H16O3S	549	771	14.00%	80945-33-1	 w9n11	328773	 cyclopentylmethyl phenyl telluride	C12H14Te	542	943	10.80%		 w9n11	431031	met_13	5287	5704	5725	6129	3877	3641	2775	4525	4291	2581	2704	2562	500	500	500	500	500	10585	12.36823361	12.47775827	12.48305998	12.58143599	11.92072502	11.83011903	11.43827206	12.14370208	12.06709819	11.33371443	11.40087944	11.32305476	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.36973365	met13	12.51948052	0.05133394	-0.139806943	-0.361680349	-0.090969921	-0.909665007	-0.243378875	-0.545924461	12.11076001	12.44301729	11.88302411	11.35254954	8.965784285	10.43376741	0	1	1	1	1	4	11.01562852	1.09941616	0.098141078	0	0	1	1	C9H18O2	9.45765765	black	-0.152596957	-0.086324589	-0.069525345	-1.031289174	0.641934745	-0.382135881	-0.171581774	-0.197786924	-0.125323056	-0.228418676	-0.072925436	-0.91438692	-0.379846555	0.144105978	0.322614339	-0.010254111	-0.171361241	-0.326783294
7019	1	14	4214	14.15	55.054409	-948	" 2,3-Dimethylpenta-1,3-dien-5-ol"	C7H12O	646	650	24.70%		 w9n11	18316	" 4,4-Dimethylpent-2-enal"	C7H12O	615	618	6.73%		 w9n11	18253	" 4,4-Dimethylpent-2-enal"	C7H12O	614	618	6.47%		 mainlib	3848	met_90	16434	15011	500	13882	16215	15470	15970	16108	26260	500	12171	17174	20450	18692	19122	500	5537	500	14.00439605	13.87373247	8.965784285	13.76092781	13.9850414	13.91718558	13.96307669	13.97548976	14.6805793	8.965784285	13.57116009	14.06793848	14.31981322	14.19013332	14.2229458	8.965784285	12.43488881	8.965784285	met90	12.91774892	0.044360854	0.355402526	-0.411050744	0.560556671	0.592461125	-0.003074817	-0.63060242	13.88771826	12.28130427	14.20638192	12.20162762	14.24429745	10.12215246	1	0	1	0	1	3	12.61115274	1.101225126	0.088395526	1	0	1	2	C7H12O	3.890770954	red	0.59635857	0.625890605	0.699744525	1.025232719	1.02002923	1.074331859	0.464699051	0.27238278	0.304763466	0.814844503	1.011523277	1.030048787	0.756615723	0.811059826	0.862182948	0.988315565	0.952965825	0.947203052
32321	1	54	3970	13.331	77.95948	-209	 Naphthalene (CAS)	C10H8	756	757	90.10%	91-20-3	 w9n11	34926	" Trisulfide, dimethyl (CAS)"	C2H6S3	643	656	5.54%	3658-80-8	 w9n11	30206	 Dimethyl trisulfide	C2H6S3	633	644	5.54%	3658-80-8	 mainlib	110336	met_777	1.52E+06	1.45E+06	1.33E+06	6.07E+06	5.90E+06	6.07E+06	500615	520371	489608	2.97E+06	1.81E+06	2.07E+06	2.10E+06	1.44E+06	1.49E+06	1.37E+06	2.17E+06	2.41E+06	20.53563989	20.46762147	20.34299482	22.53326509	22.49228352	22.53326509	18.93334199	18.98918104	18.90126761	21.5020315	20.78755827	20.98119934	21.0019579	20.45763738	20.5068809	20.38574446	21.04926361	21.20060172	met777	18.73593074	0.004633646	2.760950529	1.830467255	1.888710659	2.416735773	2.519782431	2.340843725	22.51960457	20.44875206	18.94126355	21.09026303	20.65549206	20.8785366	1	1	1	1	1	5	20.40286146	1.103747365	0.048467697	1	0	1	2	C10H8	5.847984397	red	1.385439405	1.318023931	1.450843793	1.191028035	1.385795005	1.347584616	1.385163539	1.339582277	1.312800897	2.048862765	1.350006822	1.874224493	1.562123211	1.315262014	1.341857354	1.539953424	1.245120724	1.190611899
26582	1	10	12214	40.990997	85.101013	-361	" 2-[(2',2',3',3'6,6,7,7-Octadeuterioheptyl)oxy]-tetrahydropyran"	C12H16D8O2	746	975	37.90%		 w9n11	182460	 3-Tetrahydropyranoxypropylcyclopentadiene	C13H20O2	733	957	24.50%		 w9n11	204773	" 1-(Tetrahydropyran-2'-yl)-1H-pyrazole-3,5-dicarbaldehyde"	C10H12N2O3	732	957	23.50%		 w9n11	202699	met_545	79548	500	500	500	10552	22148	7683	500	500	500	500	500	12872	500	29268	19322	500	15596	16.27953804	8.965784285	8.965784285	8.965784285	13.36522885	14.43488881	12.90745404	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.65194861	8.965784285	14.83703654	14.23795681	8.965784285	13.92888844	met545	4.277056277	0.639238814	-0.10002187	-0.638784781	-0.533353935	0.08992151	-0.920334869	-0.006637547	12.25530065	11.4037022	10.2796742	8.965784285	12.48492315	12.37754318	1	1	1	0	0	3	11.1023254	1.103849887	0.659310061	1	0	0	1	C12H16D8O2	2.076090342	black	0.206053203	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.185976849	-0.899620229	-0.894633495	0.435769256	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22103	1	37	11760	39.466999	161.096436	-168	 methyl 2-(p-chlorophenylsulphinyl)-3-phenyl-3-piperidinopropanoate	C21H24ClNO3S	791	979	20.00%	102714-55-6	 w9n11	683565	 methyl 2-(p-chlorophenylsulphinyl)-3-phenyl-3-pyrrolidinopropanoate	C20H22ClNO3S	790	977	19.20%	102714-49-8	 w9n11	662673	" methyl 2-(p-chlorophenylsulphinyl)-3-(N,N-dimethylamino)-3-phenylpropanoate"	C18H21NO3S	788	975	17.70%		 w9n11	544679	met_422	14602	9069	10202	9363	6796	8679	500	500	500	12151	7378	3704	10795	500	500	11296	10091	7873	13.83387836	13.14672776	13.31656439	13.19275514	12.73047014	13.08331311	8.965784285	8.965784285	8.965784285	13.56878743	12.84901407	11.85486838	13.39807562	8.965784285	8.965784285	13.46352437	13.30078153	12.94269776	met422	9.731601732	0.136419443	0.108423171	-0.089791056	-0.907767027	-0.492265692	0.154028106	0.230051255	13.00217946	13.43239017	8.965784285	12.75755663	10.44321473	13.23566789	0	1	1	1	0	3	11.76692274	1.10497704	0.184387377	1	0	0	1	C21H24ClNO3S	4.081801	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22126	1	30	12820	43.023998	261.222198	-1682	" (Sp,S)-5-Hydroxy-4-[2-[N-(5-hydroxy-2-methylpent-4-yl)imino]ethyl]-[2.2]paracyclophane"	C24H31NO2	393	557	35.60%		 w9n11	617729	" 2-Phenyl-4,5,6,7-tetrahydrobenzoselenazole"	C13H13NSe	366	503	10.50%		 w9n11	360515	" 5-Bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-3-ene"	C11H17BrO2	361	456	8.43%		 w9n11	350991	met_425	17656	4645	500	500	7081	5236	4011	500	500	500	500	500	500	500	500	500	8774	8138	14.10787091	12.18146288	8.965784285	8.965784285	12.7897374	12.35424938	11.96974625	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.09901899	12.99045857	met425	3.948051948	0.683706423	-0.346095378	-0.552416818	-0.622425343	-0.909665007	-0.920334869	-0.200460842	11.36992369	11.75170603	9.96710494	8.965784285	8.965784285	11.68508728	0	1	1	1	0	3	10.26709336	1.107414074	0.699186568	1	0	0	1	C24H31NO2	6.07154635	black	-1.418631617	-1.255579027	-1.266897303	0.59448471	0.621893373	0.924568683	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
3961	1	15	6804	22.838999	82.073463	-1014	" (-)-(1R,2R)-trans-1-Aminomethyl-2-phenylcyclopropane"	C10H13N	574	744	58.20%		 w9n11	61998	" 2-Pentene, 2-methyl-5-nitro- (CAS)"	C6H11NO2	541	697	15.20%	40244-93-7	 w9n11	35163	" 2-Pentene, 2-methyl-5-nitro-"	C6H11NO2	502	608	15.20%	40244-93-7	 w9n11	35162	met_60	5062	3041	1778	1506	1384	1470	500	500	500	500	500	500	500	500	500	500	500	500	12.30549179	11.5703301	10.79603961	10.55650605	10.43462823	10.52160044	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met60	16.08658009	0.013296725	-0.587599436	-0.604203247	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.50424491	11.55728717	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.484084861	1.10756547	0.048467697	1	0	1	2	C10H13N	3.593566557	red	1.504004478	1.433643511	1.461031776	1.515095836	1.517477957	1.509917584	1.511727265	1.460896322	1.399311624	1.630310563	1.455329593	1.416343039	1.519443016	1.497105408	1.500285648	1.579007517	1.561162558	1.5361941
26252	1	29	12189	40.906998	229.203049	-101	" 2,3-Dihydro-2,2,3,3-tetramethyl-1H,4H-cyclopenta[c]benzothiopyran-2,4-dione"	C16H16O2S	837	904	44.40%		 w9n11	387428	 5-Isopropylpxycarbonyl-2-methyl-4-oxo-6-phenylpyrimidine	C15H16N2O3	827	894	31.30%		 w9n11	387003	" 2,2,4,4,6-Pentamethyldispiro[bicyclo[4.3.0]non-1(9)-ene-3,1',5,1""-biscycllobutane"	C20H32	808	873	15.20%		 w9n11	388921	met_542	500	500	500	500	4499	1009	500	971	659	786	721	580	928	957	500	500	1100	500	8.965784285	8.965784285	8.965784285	8.965784285	12.13538865	9.978710459	8.965784285	9.923327485	9.364134655	9.618385502	9.493855449	9.17990909	9.857980995	9.902375114	8.965784285	8.965784285	10.10328781	8.965784285	met542	9.090909091	0.168529591	-0.626793154	-1.313702649	-0.781929144	-0.73635953	-0.78888925	-0.845100581	10.35996113	8.965784285	9.417748808	9.430716681	9.575380131	9.344952126	1	1	1	1	1	5	9.346916406	1.108382774	0.198787897	1	0	0	1	C16H16O2S	5.603027849	black	0.001688314	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
2426	1	13	4803	16.125999	107.060074	-457	 2-Cyano-1-methylimidazole	C5H5N3	810	936	33.80%		 w9n11	14479	 2-Aminocyclopent-1-enecarbonitrile	C6H8N2	809	930	32.50%		 w9n11	15063	 (S)-1-(2-Pyridyl)-2-methylpropylamine	C9H14N2	780	988	9.22%		 w9n11	66668	met_49	54544	34634	30798	10947	9878	16256	15786	7655	6113	6467	500	500	6540	7840	3966	500	500	4593	15.73513288	15.0799014	14.91054905	13.41824794	13.27000325	13.98868469	13.94635803	12.90218666	12.57766485	12.6588809	8.965784285	8.965784285	12.67507492	12.93663794	11.95346896	8.965784285	8.965784285	12.16522107	met49	15.35930736	0.017638855	0.263433998	0.405273279	0.264957154	0.102278921	-0.569909105	-0.656372749	13.55897863	15.24186111	13.14206985	10.19681649	12.52172727	10.03226321	0	1	1	1	1	4	12.22694759	1.108942238	0.050449918	1	0	1	2	C5H5N3	6.638973127	red	-1.418631617	-1.255579027	-1.266897303	0.293508641	0.667622743	1.0643743	-0.809339652	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20409	1	14	14293	47.966	149.129425	-201	 N-(o-Aminophenyl)-N-methylisobutyramide	C11H16N2O	821	997	60.80%		 w9n11	159992	 4-(2-Cyanoundecan-2-ylazo)benzoic acid	C19H27N3O2	802	975	29.50%		 w9n11	540266	 Ethyl (4-methoxyphenyl)aminocarbonyldiazenecarboxylate	C10H11N3O4	744	905	5.43%		 w9n11	285634	met_358	500	500	500	500	3894	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	11.92703717	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met358	10.97835498	0.089047706	-0.739886204	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	9.952868579	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.110094584	0.137896733	1	0	0	1	C11H16N2O	3.109065275	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.151444628	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
9521	1	21	7849	26.344999	83.085243	-1647	" Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-"	C9H14O	523	668	10.30%	24903-95-5	 w9n11	47673	" Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-"	C9H14O	523	668	10.30%	24903-95-5	 mainlib	52151	" 1,6-Octadiene, 5,7-dimethyl-, (R)-"	C10H18	519	646	8.68%	85006-04-8	 replib	5140	met_148	10277	8169	4683	8606	500	7669	500	9209	500	5762	500	500	500	500	500	5210	500	500	13.32713156	12.99594377	12.19321732	13.07112712	8.965784285	12.90482275	8.965784285	13.16882879	8.965784285	12.49235395	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.34706766	8.965784285	8.965784285	met148	3.948051948	0.683706423	-0.270797605	-0.253750645	-0.516880635	-0.909665007	-0.585710299	-0.636760309	11.64724472	12.83876422	10.36679912	10.1413075	8.965784285	10.09287874	0	1	1	1	1	4	10.48110677	1.111260955	0.699186568	1	0	0	1	C9H14O	3.153738704	black	-0.507704219	-0.613346779	-1.266897303	-0.585600075	-0.552667577	-0.54205406	-0.386088383	-0.378472778	-0.413353836	-0.123662627	-0.361229385	-0.372315985	-0.408424698	-0.569996368	-0.472072629	-0.357488393	-0.380658507	-0.36509908
15398	1	26	7849	26.344999	83.085243	-1558	" (1S*,6S*,7S*)-Tricyclo[5.3.2.0(1,6)]dodecane"	C12H20	497	497	47.30%	62797-91-5	 w9n11	95937	 2-(prop-2'-enylthio)benzylamine	C10H13NS	472	678	14.40%		 w9n11	128543	 6-Pyrimidin-5-ylhexan-1-ol	C10H16N2O	444	680	4.16%		 w9n11	131058	met_252	10277	8169	4683	8606	500	7669	500	9209	500	5762	500	500	500	500	500	5210	500	500	13.32713156	12.99594377	12.19321732	13.07112712	8.965784285	12.90482275	8.965784285	13.16882879	8.965784285	12.49235395	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.34706766	8.965784285	8.965784285	met252	3.948051948	0.683706423	-0.270797605	-0.253750645	-0.516880635	-0.909665007	-0.585710299	-0.636760309	11.64724472	12.83876422	10.36679912	10.1413075	8.965784285	10.09287874	0	1	1	1	1	4	10.48110677	1.111260955	0.699186568	1	0	0	1	C12H20	3.153738704	black	-0.087070171	-0.113255397	-0.146108964	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.218875862	-0.902007961	0.068694597	-0.937350513	-0.944790729	-0.967098111
36518	1	15	2050	6.889	91.974823	-155	" 5-N-Phthalyl-2,3,4-tri-O-benzyl-D-rxylose"	C34H31NO6	855	950	28.80%		 w9n11	788075	" (1RS,7SR,2'RS,3'SR)-3',9,9-Trichlorospiro[bicyclo[5.2.0]nona-2,4-dien-8-2'-oxetan]-4'-one"	C11H9Cl3O2	850	945	23.20%		 w9n11	402210	 6-Benzyloxyhexyl Bromide	C13H19BrO	849	944	22.30%		 w9n11	380323	met_843	15464	16262	15477	345040	337685	474452	117766	136664	110315	104644	361400	457397	90481	103411	151270	164101	270753	274909	13.91662592	13.98921708	13.91783823	18.3964041	18.36531857	18.85590261	16.84556356	17.06027373	16.75126945	16.67513007	18.46323698	18.80308738	16.46532725	16.65803013	17.20676637	17.3242245	18.0466178	18.06859461	met843	16.03463203	0.013569286	1.651463574	0.048509598	1.312464593	1.313496212	1.63699074	1.494033895	18.53920843	13.94122708	16.88570225	17.98048481	16.77670792	17.81314564	1	1	1	1	1	5	16.67945354	1.111499749	0.048467697	1	0	1	2	C34H31NO6	13.35096865	red	1.441174019	1.475950014	1.225563514	1.763415085	1.853824937	1.890726539	1.965523692	1.992907687	2.099165046	1.738985813	1.859174796	2.061388912	1.980866062	2.060755722	2.045891542	1.56746482	1.535345264	1.671064446
13725	0.979383	54	10432	35.012001	105.036087	-788	 1-[Chloro(phenylsulfinyl)methyl]-2-indanol	C16H15ClO2S	521	981	40.00%		 w9n11	480631	 Propyl undecyl carbonate	C15H30O3	458	563	6.71%		 mainlib	78232	 Propyl undecyl carbonate	C15H30O3	458	563	6.71%		 w9n11	347452	met_229	7184	8196	3808	9365	8552	3092	4608	3074	500	1904	4462	6405	2674	3621	5180	500	500	1593	12.81057163	13.00070427	11.89481776	13.19306328	13.06204614	11.5943246	12.169925	11.58590145	8.965784285	10.89481776	12.1234748	12.64498286	11.38478375	11.82217246	12.33873638	8.965784285	8.965784285	10.63753055	met229	13.45454545	0.036359519	0.001747703	-0.328554129	-0.359737749	-0.088838943	-0.090984546	-0.796454974	12.61647801	12.56869789	10.90720358	11.88775847	11.8485642	9.52303304	1	1	1	1	1	5	11.34705144	1.111872814	0.07697992	1	0	1	2	C16H15ClO2S	3.000002399	red	-0.320199864	-0.142077771	-0.185041398	-0.419853045	-0.382816819	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.405277444	-0.89416719	-0.91438692	-0.912222436	-0.478666902	-0.551395346	-0.937350513	-0.944790729	-0.967098111
22206	0.998179	31	13851	46.483002	73.043228	177	 N-[2-Formyl-1-(4-chlorophenyl)allyl]-4-methyl Benzenesulfonamide	C17H16ClNO3S	852	954	93.00%		 w9n11	584853	 N-[2-Formyl-1-(3-chlorophenyl)allyl]-4-methyl Benzenesulfonamide	C17H16ClNO3S	747	836	6.32%		 w9n11	584852	 3-Butyl-1-phenyl-2-hepten-1-ol	C17H26O	609	907	0.22%		 w9n11	313590	met_426	500	20772	500	9222	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	14.34235251	8.965784285	13.17086395	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met426	6.38961039	0.380988966	-0.625693451	-0.834226021	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.36747751	10.75797369	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.324222166	1.111886581	0.411346652	1	0	0	1	C17H16ClNO3S	1.571396529	black	-1.418631617	-1.255579027	-1.266897303	-0.066284611	-1.021077498	0.299636027	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23282	1	76	13436	45.091	277.078888	-103	" 3-Hydroxy-1-methyl-3-(1-phenylpropadienyl)-1,3-dihydro-2H-indol-2-one"	C18H15NO2	935	956	53.80%		 w9n11	401557	" 4-Hydroxy-2-methyl-5H-benzo[b]carbazole-6,11-dione"	C17H11NO3	908	933	15.80%		 w9n11	401301	" (+)-7,9-O,O'-(3,3-Tetramethyleneglutaryl)heliotridine"	C17H23NO4	886	906	6.26%	117605-55-7	 w9n11	478719	met_444	9356	1.40E+06	377851	51881	22181	11733	5712	4598	3558	3025	4796	500	4774	2360	2507	20436	9000	5902	13.19167615	20.4169954	18.52745792	15.66291867	14.43703679	13.51828432	12.47978026	12.16679075	11.7968508	11.56271943	12.22761594	8.965784285	12.22098285	11.20457114	11.29174628	14.31882522	13.13570929	12.52698821	met444	10.32034632	0.111793734	0.537395566	0.980567734	-0.014847376	-0.168523123	-0.37162822	0.255916919	14.53941326	17.37870982	12.14780727	10.91870655	11.57243343	13.32717424	0	1	1	1	1	4	13.06896626	1.112514408	0.161149479	1	0	0	1	C18H15NO2	6.144882305	black	0.592377065	0.603214898	0.684087269	0.897027583	0.937363657	0.959924409	1.082519429	1.063359723	1.135797961	0.952505376	0.988031766	1.140942389	1.035174023	1.138167061	1.076897317	1.022736027	0.987033702	0.993184278
27173	0.944729	60	13436	45.091	277.078888	-1302	 2-[(Z)-(2-Anilino-1-methyl-2-phenyl)ethenyl]-2-oxazoline	C18H18N2O	608	945	17.60%		 w9n11	405013	" 4-Methyl-1,6-diphenyl-2[1H]pyrimidinethione"	C17H14N2S	605	938	15.60%		 w9n11	404546	" 6-Methyl-1,4-diphenyl-2[1H]pyrimidinethione"	C17H14N2S	601	933	13.20%		 w9n11	404545	met_557	9356	1.40E+06	377851	51881	22181	11733	5712	4598	3558	3025	4796	500	4774	2360	2507	20436	9000	5902	13.19167615	20.4169954	18.52745792	15.66291867	14.43703679	13.51828432	12.47978026	12.16679075	11.7968508	11.56271943	12.22761594	8.965784285	12.22098285	11.20457114	11.29174628	14.31882522	13.13570929	12.52698821	met557	10.32034632	0.111793734	0.537395566	0.980567734	-0.014847376	-0.168523123	-0.37162822	0.255916919	14.53941326	17.37870982	12.14780727	10.91870655	11.57243343	13.32717424	0	1	1	1	1	4	13.06896626	1.112514408	0.161149479	1	0	0	1	C18H18N2O	6.144882305	black	-1.418631617	-1.255579027	-0.153193575	0.172478226	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29783	0.988008	74	13436	45.091	277.078888	-890	 3(5)-(4'-Methoxyphenyl)- 4-nitroso-5(3)-phenylaminopyrazole	C16H14N4O2	676	834	64.50%		 w9n11	448195	 3-Hydroxyphenylmethyl-4-benzoylthiophene	C18H14O2S	640	803	16.00%		 w9n11	448971	" 10-Hydroxymethyl)-dibenzo[c,g] phenanthrene"	C23H16O	621	827	7.74%		 w9n11	487977	met_649	9356	1.40E+06	377851	51881	22181	11733	5712	4598	3558	3025	4796	500	4774	2360	2507	20436	9000	5902	13.19167615	20.4169954	18.52745792	15.66291867	14.43703679	13.51828432	12.47978026	12.16679075	11.7968508	11.56271943	12.22761594	8.965784285	12.22098285	11.20457114	11.29174628	14.31882522	13.13570929	12.52698821	met649	10.32034632	0.111793734	0.537395566	0.980567734	-0.014847376	-0.168523123	-0.37162822	0.255916919	14.53941326	17.37870982	12.14780727	10.91870655	11.57243343	13.32717424	0	1	1	1	1	4	13.06896626	1.112514408	0.161149479	1	0	0	1	C16H14N4O2	6.144882305	black	1.445570416	1.382992194	1.367397271	1.435103713	1.369402967	1.145742693	1.061643053	0.983096312	0.886556102	1.287633448	1.098203102	0.954033074	1.169200435	1.191164419	1.210270298	1.347779511	1.270554532	1.357954281
30229	0.691847	74	13436	45.091	277.078888	-168	" 3-Hydroxy-1-methyl-3-(1-phenylpropadienyl)-1,3-dihydro-2H-indol-2-one"	C18H15NO2	888	957	30.90%		 w9n11	401557	" 7,9,11-trimethyl-3-phenyl-2-oxo-4,6-diazatricyclo[5.3.2.0(1,5)]dodeca-3,5,8,11-tetraene-10-one"	C18H16N2O2	874	934	19.40%	107129-25-9	 w9n11	443697	" ?,?-Diethyl-5-(triethylsilyl)-2-furfuryl propargyl ether"	C18H30O2Si	864	928	13.70%		 w9n11	481814	met_673	9356	1.40E+06	377851	51881	22181	11733	5712	4598	3558	3025	4796	500	4774	2360	2507	20436	9000	5902	13.19167615	20.4169954	18.52745792	15.66291867	14.43703679	13.51828432	12.47978026	12.16679075	11.7968508	11.56271943	12.22761594	8.965784285	12.22098285	11.20457114	11.29174628	14.31882522	13.13570929	12.52698821	met673	10.32034632	0.111793734	0.537395566	0.980567734	-0.014847376	-0.168523123	-0.37162822	0.255916919	14.53941326	17.37870982	12.14780727	10.91870655	11.57243343	13.32717424	0	1	1	1	1	4	13.06896626	1.112514408	0.161149479	1	0	0	1	C18H15NO2	6.144882305	black	-1.418631617	1.352648371	0.655263756	0.27888179	0.236750714	0.261844586	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32120	1	14	784	2.641	60.984333	237	" Ethene, 1,1-dichloro- (CAS)"	C2H2Cl2	890	915	25.10%	75-35-4	 w9n11	7906	" Ethene, 1,1-dichloro-"	C2H2Cl2	887	912	25.10%	75-35-4	 w9n11	7901	" Ethene, 1,1-dichloro-"	C2H2Cl2	887	912	25.10%	75-35-4	 replib	7676	met_766	27277	34146	39561	20636	31513	26985	32469	25407	29537	500	5491	2120	18757	27408	25442	2964	500	2699	14.73539736	15.05942896	15.27179127	14.33287573	14.94365948	14.71987007	14.98677533	14.63293841	14.85023568	8.965784285	12.4228532	11.04984855	14.19514148	14.74230944	14.63492447	11.53332973	8.965784285	11.39820926	met766	17.87012987	0.006565076	0.572222993	0.344554891	0.734606352	0.672533235	-0.399614453	-0.489041162	14.66546843	15.02220587	14.82331648	10.81282868	14.52412513	10.63244109	0	0	1	1	1	3	13.16298345	1.114144714	0.048467697	1	0	1	2	C2H2Cl2	23.0913794	red	0.195988629	0.207014748	0.209403194	-0.072383515	-0.086383768	-0.100418377	-0.036746714	-0.162364813	-0.119304065	0.104627958	-0.073547147	-0.156366525	-0.912222436	-0.902007961	-0.914764625	0.006954766	-0.020561558	-0.117033159
902	1	28	8376	28.113998	69.069717	-448	 2-Chloro-1-( 4'-chlorophenyl)ethanol	C8H8Cl2O	559	701	80.00%		 w9n11	153983	 Methyl 2-bromo-2-chloropropanoate	C4H6BrClO2	458	616	5.85%		 w9n11	180017	" 3-Hydroxy-4,7,7-trimethyl-1,8-nonadien-5-one"	C12H20O2	434	964	1.96%		 w9n11	172092	met_19	10569	500	4174	500	14171	500	500	500	500	500	500	500	500	500	500	500	500	500	13.36755126	8.965784285	12.02721489	8.965784285	13.79065395	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met19	3.878787879	0.693075596	-0.565923582	-0.624757648	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.57407417	11.45351681	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.46333079	1.117373408	0.708099855	1	0	0	1	C8H8Cl2O	2.456773206	black	2.471896249	2.504181807	2.625000024	2.394587982	2.833641744	2.740474272	2.532847443	2.984086682	2.950174264	3.004141992	2.932257113	3.093374959	3.004865365	3.115134323	3.060811952	2.894724573	2.870954901	2.825652219
28082	0.999997	149	12713	42.664997	72.046715	-937	" 3-Bromo-2-ethylamino-1,5-azulenequinone"	C12H10BrNO2	481	667	58.80%		 w9n11	405863	" 1,3-Butanediamine, N,N,N',N'-tetramethyl- (CAS)"	C8H20N2	434	927	12.30%	97-84-7	 w9n11	57701	 N-[3-[4-Diethylamino-1-methylbutylamino]propyl]aziridine	C14H31N3	381	515	2.43%		 mainlib	56678	met_586	500	73343	55428	4063	1641	1953	500	500	500	500	500	1508	500	500	500	500	500	500	8.965784285	16.16237166	15.75832733	11.98832965	10.68035952	10.93147623	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.55842071	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met586	7.982683983	0.239374669	-0.393764319	-0.044574013	-0.907767027	-0.909665007	-0.767239647	-0.949746451	11.20005514	13.62882776	8.965784285	9.496663094	8.965784285	8.965784285	0	1	1	1	1	4	10.00456874	1.119494046	0.269172346	1	0	0	1	C12H10BrNO2	1.688660965	black	0.491449758	0.604432315	0.672129972	0.567175359	0.662283536	0.673811384	0.762970525	0.713216875	0.657132007	-0.952450498	0.620257872	0.519668353	0.605354305	0.686724579	0.686589563	0.6394724	0.731973092	0.708377057
11386	1	25	4068	13.66	79.974586	-830	" 3-O-Formyl-1,2-Di-O-methyl-?-threurono-4,1-lactone"	C7H10O6	611	697	48.20%		 w9n11	153803	" 3-O-Formyl-1,2-Di-O-methyl-?-threurono-4,1-lactone"	C7H10O6	604	689	36.90%		 w9n11	153804	 4-Hydroxyvaleric acid	C5H8O4	562	622	8.29%		 w9n11	38584	met_187	2762	2142	3236	12049	500	27864	500	1550	500	4827	1860	3256	3756	1802	2599	4042	2180	2485	11.4314976	11.06474276	11.65999589	13.5566258	8.965784285	14.76611476	8.965784285	10.5980525	8.965784285	12.23691111	10.86108691	11.66888498	11.87498135	10.8153833	11.34374092	11.98085361	11.09011242	11.27903014	met187	10.87445887	0.092334793	-0.053624139	-0.650150588	-0.755964819	-0.233264169	-0.174459495	-0.263114737	12.42950828	11.38541209	9.50987369	11.588961	11.34470185	11.44999872	1	1	1	1	1	5	11.05578947	1.124253344	0.14157131	1	0	0	1	C7H10O6	5.854654905	black	-0.370864318	-0.072109057	-0.174089135	-0.414615772	-1.021077498	-0.996562187	-0.180803008	-0.225768847	-0.203381103	0.135554116	-0.118490133	-0.228950314	-0.003650615	-0.159174042	-0.031811308	-0.937350513	-0.220892767	-0.19245926
20239	1	23	13338	44.762001	149.100891	-377	" 1-Aza-5-[2-(2-propyl-1,3-dithianyl)]bicyclo[4.3.0]nonene"	C15H25NS2	773	813	73.50%	89556-98-9	 w9n11	418053	 Methyl 4-carbomethoxyphenylacetate	C11H12O4	736	932	17.90%		 w9n11	203036	" 7a-Methoxycarbonylmethyl-cis-3a,4,5,6,7,7a-hexahydro-1H-inden-1-one"	C12H16O3	690	724	3.77%		 w9n11	203894	met_353	500	500	500	500	5073	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	12.30862345	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met353	10.97835498	0.089047706	-0.704266354	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.080064	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.124281344	0.137896733	1	0	0	1	C15H25NS2	3.330970191	black	-1.418631617	-1.255579027	-1.266897303	-0.252759592	-0.182778656	0.136189156	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24211	1	29	14650	49.164001	73.040459	-401	 1-(2'-Ethynylphenyl)-6-iodo-3-[(tert-butyldimethylsilyl)oxy]hex-1-yne	C20H27IOSi	652	999	89.30%		 w9n11	722658	 DEHYDROLIRIOFERINE - ACETYL DERIVATIVE	C22H23NO5	565	866	7.87%		 w9n11	646016	" 2,3-bis[(t-Butyldimethyl)silyloxy]-4-methoxybenzaldehyde"	C20H36O4Si2	537	823	2.27%		 w9n11	669618	met_475	500	500	15898	11295	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	13.95655766	13.46339665	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met475	4.502164502	0.609050549	-0.598519649	-0.852765575	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.46498841	10.62937541	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.29850251	1.125448791	0.63911984	1	0	0	1	C20H27IOSi	1.485649205	black	1.389012788	1.330061978	1.399192666	1.447572816	1.317485178	1.358719174	1.362100339	1.354824701	1.294805671	1.823049526	1.528506786	1.316193407	1.605981548	1.441838818	1.41940845	1.638399321	1.490085919	1.473522455
27117	1	40	14435	48.442001	73.04071	-399	 2-methoxy-3'-methyl-6-notrobiphenyl	C14H13NO3	769	844	67.50%	111220-39-4	 w9n11	303950	 2-Methylamino-6-isopropyl-4-methyl-9H-cyclohepta[d]pyrimidin-9-one	C14H17N3O	736	809	17.70%		 w9n11	304085	 pertrimethylsilylated suprofen glucuronide	C32H52O9SSi4	687	731	3.63%		 w9n11	812534	met_555	500	500	8109	9984	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	12.9853083	13.28540222	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met555	4.502164502	0.609050549	-0.61505382	-0.942468073	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.40565693	10.30562562	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.233752552	1.126915289	0.63911984	1	0	0	1	C14H13NO3	1.507797128	black	-1.418631617	-1.255579027	0.142327616	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
40161	1	14	927	3.121	82.945137	101	 dichloromethyl propyl sulfone	C4H8Cl2O2S	951	978	30.90%		 w9n11	153561	 Trichloromethane	CHCl3	930	942	13.20%	67-66-3	 replib	12008	 Trichloromethane	CHCl3	930	942	13.20%	67-66-3	 w9n11	23557	met_898	2.22E+06	2.02E+06	2.37E+06	2.83E+06	1.21E+06	1.71E+06	1.02E+06	901492	1.12E+06	164364	311073	20977	855200	867772	1.28E+06	13840	22667	41848	21.08212825	20.94592386	21.17645563	21.43237062	20.20657562	20.70556489	19.96013772	19.78195516	20.0950673	17.32653482	18.24689365	14.35652075	19.70590233	19.72695651	20.28771238	13.75655632	14.46830584	15.35287105	met898	18.32034632	0.005479569	2.276354087	2.000528692	2.17021431	2.204187291	1.251315932	0.585585072	20.78150371	21.06816925	19.94572006	16.64331641	19.90685707	14.52591107	0	1	1	1	1	4	18.41799477	1.128326073	0.048467697	1	0	1	2	C4H8Cl2O2S	26.57646171	red	1.111876608	0.920564003	1.302666064	1.208655943	1.151791636	1.528183836	1.555311322	1.493302079	1.552346674	1.247430563	1.452651636	1.50795951	1.515730237	1.386273103	1.315953086	1.425276387	1.410975913	1.352389897
39787	1	8	4353	14.616	110.989845	-223	" 2,2-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)propan-1-ol"	C9H16N2O	818	903	47.80%		 w9n11	103731	 3-Trimethylsilylbutyne	C7H14Si	797	797	20.30%		 w9n11	31239	" 5,5-Dimethylhex-3-en-2-one"	C8H14O	746	760	4.09%		 w9n11	31695	met_884	2445	2248	2578	3977	3552	4789	1848	1501	1584	1823	1324	866	1219	500	1751	1691	1931	2017	11.25561875	11.13442632	11.33203655	11.95746485	11.79441587	12.22550872	10.85174904	10.55170826	10.62935662	10.83209885	10.37068741	9.758223215	10.25148241	8.965784285	10.77396337	10.72366094	10.91513245	10.97799537	met884	15.80952381	0.014813677	-0.173005692	-0.690456115	-0.427507587	-0.616653579	-0.536871559	-0.423186882	11.99246314	11.24069387	10.67760464	10.32033649	9.997076688	10.87226292	1	1	1	1	1	5	10.62159492	1.129064254	0.048467697	1	0	1	2	C9H16N2O	7.593722291	red	0.829803778	0.889587607	0.62992499	1.15369366	1.676824373	1.20438799	1.247043355	1.272033404	1.385210593	1.133434464	1.291355389	1.342481253	1.288527439	1.431587679	1.397189654	1.01617857	0.878893637	1.057801188
19	1	21	7030	23.598	109.028542	-521	" 3,3-Dimethylocta-4,7-diene-2,6-dione"	C10H14O2	733	895	47.90%		 w9n11	99854	" trans-3-methyl-2-(1-methylethyl)-1,7-dioxaspiro[5.5]undec-3-en-5-one"	C13H20O3	712	870	20.40%	112897-25-3	 w9n11	249718	 1-(1-Oxoheptyl)-1-cyclohexene	C13H22O	694	848	10.50%		 w9n11	167188	met_1	3793	4353	1660	1632	33510	3370	2548	526	2196	1053	3534	1375	876	5820	6559	1237	2007	2144	11.88912366	12.0877943	10.69696753	10.67242534	15.03230407	11.71853288	11.31514956	9.038918989	11.10066234	10.04028972	11.78708632	10.4252159	9.77478706	12.50680344	12.67926016	10.27262978	10.9708249	11.06608919	met1	5.350649351	0.499688266	-0.03699797	-0.605629142	-0.480657785	-0.142810884	-0.416622224	-0.45173498	12.47442076	11.55796183	10.4849103	10.75086398	11.65361689	10.76984796	1	1	1	1	1	5	11.04344019	1.129577428	0.533657222	1	0	0	1	C10H14O2	4.620245021	black	-0.609328743	-0.420326441	-0.787232242	-0.555691818	0.677792729	-0.233094822	-0.259559674	-0.879215476	-0.303198206	-0.646581661	-0.109770058	-0.493514954	-0.683665346	0.110688195	0.144544498	-0.574448781	-0.391423074	-0.389333084
20366	1	10	13762	46.184002	149.09906	-1424	" endo-3-ethyl-10,10-dimethyltricyclo[5.2.1.0(2,6)]decane"	C14H24	581	593	20.50%	105883-27-0	 w9n11	161559	 dimethyl [3-hydroxy-1-cyclopentenyl]phosphonate	C7H13O4P	574	586	15.70%	128389-13-9	 w9n11	158474	" Sydnone, 3-(4-nitrophenyl)- (CAS)"	C8H5N3O4	573	709	15.10%	6299-51-0	 w9n11	200130	met_355	500	500	500	500	10033	500	500	500	500	500	500	500	500	500	500	500	500	5858	8.965784285	8.965784285	8.965784285	8.965784285	13.29246543	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.51619248	met355	8.380952381	0.21150076	-0.612427874	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.624190278	10.40801133	8.965784285	8.965784285	8.965784285	8.965784285	10.14925368	1	1	1	1	1	5	9.202478164	1.131000927	0.239818854	1	0	0	1	C14H24	3.228370292	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.084947702	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29235	0.94231	70	13124	44.043999	69.070007	-1374	 Phenyl crotonate	C10H10O2	431	950	44.90%		 w9n11	90733	" Bromo{2'-[(1""-phenyl-5"",6""-dihydropyrrilo[2,1-a]isoquinolin-3""-ylcarbonyl)oxy]phenyl}-bis(triphenylphosphine)-palladium"	C43H33BrNO2PPd	402	515	12.70%		 w9n11	815826	" Bromo{2'-(1""-phenyl-5"", 6""-dihydropyrrolo[2,1-a]isoquinolin-3""-yl)carbonyloxy)phenyl}-bis(triphenylphosphine)palladium"	C61H49Br2NO2P2Pd	402	515	12.70%		 w9n11	818794	met_623	500	69473	500	500	17881	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	16.08416478	8.965784285	8.965784285	14.1261398	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met623	4.432900433	0.618306107	-0.534607058	-0.678893058	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.68590279	11.33857778	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.440342984	1.131940101	0.643228235	1	0	0	1	C10H10O2	1.568204717	black	-0.147959526	-0.215053794	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
31169	1	18	1471	4.946	55.054447	150	 2-methyl-3-oxazoline	C4H7NO	868	920	86.20%		 w9n11	4617	 3-(3-Dimethylamino)propoxy-1H-indazole	C12H17N3O	756	841	5.37%		 w9n11	233783	" 2-Propenoic acid, methyl ester"	C4H6O2	735	791	2.28%	96-33-3	 w9n11	4803	met_739	71713	87706	98501	495788	311139	420643	329122	252375	275486	23132	33014	46720	62935	61158	105396	76035	74421	90435	16.12994705	16.42038792	16.58785075	18.91936383	18.24719972	18.68223681	18.32826294	17.94520948	18.07161948	14.49760239	15.01079033	15.51175265	15.94157494	15.90025361	16.68546059	16.21437604	16.18342216	16.46459361	met739	18.66666667	0.004765232	1.672960828	0.716162114	1.657531205	1.142365011	0.794029088	1.072815295	18.61626678	16.37939524	18.11503063	15.00671512	16.17576305	16.28746394	1	1	1	1	1	5	16.3928736	1.135631692	0.048467697	1	0	1	2	C4H7NO	11.13110534	red	0.900444905	0.225136041	0.259640956	0.574737881	0.369749195	0.205182043	0.44763917	0.437016295	0.33103733	0.722548567	0.388615821	0.717562894	0.302801387	0.366308711	0.327067888	0.588995869	0.363321859	0.346046635
2368	1	12	10882	36.521999	65.943665	-115	 1-(2-Butenyl)-3-methyl-1H-indole	C13H15N	799	915	92.00%		 w9n11	144165	 1-Diazo-4-(indol-3-yl)butan-2-one	C12H11N3O	679	777	4.82%		 w9n11	217826	 2-Diazo-4-(3-indolyl)-3-butanone	C12H11N3O	664	760	2.92%		 w9n11	217801	met_47	500	500	500	1338	500	2404	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	10.3858624	8.965784285	11.23122118	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met47	10.97835498	0.089047706	-0.674958834	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.19428929	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.137021477	0.137896733	1	0	0	1	C13H15N	1.805587504	black	0.912293988	0.924500929	0.977482814	-1.031289174	-1.021077498	-0.996562187	-0.929047357	0.906309536	-0.894633495	-0.952450498	-0.89416719	0.740282605	-0.912222436	-0.902007961	0.248313001	-0.937350513	-0.944790729	-0.967098111
36641	1	16	822	2.769	55.018124	-744	 Propargyl alcohol	C3H4O	740	995	15.20%	107-19-7	 w9n11	554	 Propargyl alcohol	C3H4O	740	995	15.20%	107-19-7	 mainlib	18950	 2-Propyn-1-ol (CAS)	C3H4O	740	994	15.20%	107-19-7	 w9n11	548	met_845	130356	99428	111706	166124	204585	230605	49555	45114	39127	69493	500	64519	46005	37017	44102	65837	63277	69154	16.99209746	16.60136457	16.76934715	17.34190099	17.64234085	17.81506427	15.59674301	15.46128759	15.25587688	16.08458004	8.965784285	15.97743646	15.48950305	15.17590036	15.42855646	16.00661098	15.94939358	16.07752508	met845	15.75757576	0.015116027	1.38979699	0.828623826	0.907042244	0.911224573	0.429152669	0.996561543	17.5997687	16.78760306	15.43796916	13.67593359	15.36465329	16.01117655	1	1	1	1	1	5	15.45546713	1.138740651	0.048467697	1	0	1	2	C3H4O	19.86931166	red	-0.04803113	0.088374132	0.105185791	1.596784156	1.611171226	1.746435341	1.316416649	1.358761124	1.262216006	1.242092732	1.746377688	1.922501799	1.206526443	1.29789762	1.436064572	1.383729089	1.561412637	1.53695996
6308	1	28	7865	26.398998	83.085373	-623	 4-(Phenylsulfayl)-1-oxaspiro[4.5]decane	C15H20OS	629	895	57.70%		 w9n11	318181	" 1-Methyl-4-propenyl-2,5-cyclohexadien-1-ol"	C10H14O	568	830	10.00%		 w9n11	67583	" 1-Methyl-4-isopropenyl-2,5-cyclohexadien-1-ol"	C10H14O	568	830	10.00%		 w9n11	67584	met_76	21009	20739	12347	21016	500	19731	500	21975	500	14267	500	500	500	500	500	11869	500	500	14.35871987	14.34005871	13.59187293	14.35920049	8.965784285	14.26817646	8.965784285	14.42357554	8.965784285	13.80039438	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.53491077	8.965784285	8.965784285	met76	3.948051948	0.683706423	-0.025105717	0.09048854	-0.400188215	-0.909665007	-0.461594653	-0.526808439	12.53105374	14.09688384	10.78504804	10.57732098	8.965784285	10.48882645	0	1	1	1	1	4	10.98277272	1.140973601	0.699186568	1	0	0	1	C15H20OS	3.147292674	black	0.212615759	0.112769235	0.183274565	-0.014875599	0.020566564	0.057678869	0.302593477	0.270891494	0.262617991	0.955173743	1.098219858	1.232191514	0.253391106	0.251989244	0.289218406	1.159835571	1.161553378	1.121992153
21175	1	96	12394	41.594997	98.080437	-788	" (11E)-(+-)-11-Ethylidene-7,8,9,10-tetrahydro-2-methoxy-7-methylene-5,9-methanocycloocta[d]pyrimidine-5(6H)-carboxylic acid methyl"	 C17H20N2O3	523	909	59.00%		 w9n11	465420	" 2,7,12-Trimethyl-8,9,10,11-tetradehydrocyclononadecenone"	C22H20O	501	872	23.30%		 w9n11	467019	 (.mui.-tert-Butyldifluorosilyl)(dicarbonyl)pentadienyliron(0)-complex	C11H14F2FeO2Si	478	832	8.52%		 w9n11	463774	met_388	26397	24770	18571	7644	3926	4400	2193	500	500	500	1266	1219	1798	500	1948	500	500	1175	14.68808636	14.59630625	14.18076388	12.90011206	11.93884446	12.10328781	11.0986901	8.965784285	8.965784285	8.965784285	10.30606169	10.25148241	10.81217731	8.965784285	10.92777796	8.965784285	8.965784285	10.19844504	met388	14.21645022	0.027309568	-0.083259045	0.198123271	-0.705165615	-0.549225861	-0.672533736	-0.836717104	12.31408144	14.4883855	9.676752889	9.841109462	10.23524652	9.376671204	0	1	1	1	1	4	10.72363311	1.148312453	0.065061594	1	0	1	2	 C17H20N2O3	2.357986394	red	-1.418631617	-1.255579027	-1.266897303	0.130941268	0.348662713	0.97956309	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17351	1	9	4048	13.593	77.95929	160	" 2,5,5-Trimethyl-[2-13C]-1-pyrroline-N-oxide"	C7H13NO	935	988	54.30%		 w9n11	32730	" (+-)-(3S*,4S*,5R*)-Dihydroxy-3-acetyl-3,4,5-trimethyl-2(3H)-furanone"	C9H14O3	917	969	28.00%		 w9n11	108461	" (+-)-(3S*,4S*,5S*)-Dihydroxy-3-acetyl-3,4,5-trimethyl-2(3H)-furanone"	C9H14O3	899	950	14.40%		 w9n11	108460	met_302	500	500	500	500	500	10168	500	500	500	500	500	500	500	500	500	747	762	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.31174832	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.544964433	9.573647187	8.965784285	met302	8.484848485	0.204688988	-0.614529169	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.840214037	10.41443896	8.965784285	8.965784285	8.965784285	8.965784285	9.361465302	1	1	1	1	1	5	9.044920488	1.151412992	0.233315313	1	0	0	1	C7H13NO	5.735252704	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.006838937	-0.209354409	-0.613967423	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.32422153	-0.967098111
2886	1	27	8890	29.837999	97.100975	-830	 4(3)-Methyl-2-furfuryl alcohol	C6H8O2	601	807	38.90%		 w9n11	17622	" Cyclohexene, 1-(1,1-dimethylethoxy)-3-methyl-"	C11H20O	561	619	9.02%	40648-24-6	 w9n11	105154	" Cyclohexene, 1-(1,1-dimethylethoxy)-3-methyl-"	C11H20O	561	619	9.02%	40648-24-6	 mainlib	70366	met_56	11036	11171	6585	500	15113	10008	500	12031	13041	500	500	500	500	500	500	500	500	500	13.42992974	13.44747072	12.68496773	8.965784285	13.88350245	13.28886607	8.965784285	13.55446894	13.67076688	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met56	8.692640693	0.191615814	-0.157591465	-0.158580664	-0.046534664	-0.909665007	-0.920334869	-0.949746451	12.04605094	13.18745606	12.06367337	8.965784285	8.965784285	8.965784285	0	0	1	1	1	3	10.42969646	1.154976177	0.220734902	1	0	0	1	C6H8O2	3.254272346	black	0.378505547	0.206438341	0.220394718	0.397766489	0.314354669	0.278616734	0.423854743	0.402384002	0.382232079	0.767923338	0.503810681	0.263231332	0.476820104	0.369690512	0.368592104	0.578075321	0.45141246	0.406991514
30334	1	44	8890	29.837999	97.100975	-744	" (R)-(+)-2-(Diethylamino)-2'-hydroxy-1,1'-binaphthyl"	C24H23NO	740	740	23.90%		 w9n11	568216	 3-(4'-Methoxyphenyl)-1-acetyl-2-phenylindolizine	C23H19NO2	736	736	20.20%		 w9n11	568148	" 2,3,5,6-Tetramethoxydibenzo[f,hi]indolizine-11-one"	C19H19NO5	726	726	14.20%		 w9n11	567464	met_683	11036	11171	6585	500	15113	10008	500	12031	13041	500	500	500	500	500	500	500	500	500	13.42992974	13.44747072	12.68496773	8.965784285	13.88350245	13.28886607	8.965784285	13.55446894	13.67076688	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met683	8.692640693	0.191615814	-0.157591465	-0.158580664	-0.046534664	-0.909665007	-0.920334869	-0.949746451	12.04605094	13.18745606	12.06367337	8.965784285	8.965784285	8.965784285	0	0	1	1	1	3	10.42969646	1.154976177	0.220734902	1	0	0	1	C24H23NO	3.254272346	black	-1.418631617	-1.255579027	-0.706208467	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.673321869	-0.937350513	-0.944790729	-0.651310668
42282	1	19	5631	18.903999	96.08625	-890	 3-methyl-N-methylenebutenylamine (2 isomers)	C6H11N	676	841	56.70%		 w9n11	8577	" Pyridine, 1-ethyl-1,2,3,6-tetrahydro-"	C7H13N	645	748	15.40%	6972-40-3	 w9n11	17116	" Pyridine, 1-ethyl-1,2,3,6-tetrahydro-"	C7H13N	645	748	15.40%	6972-40-3	 mainlib	5012	met_935	7761	10038	9018	8453	3463	2265	500	500	500	1362	500	500	500	500	3313	1734	500	3184	12.92202684	13.29318423	13.13859179	13.04524773	11.75780667	11.14529533	8.965784285	8.965784285	8.965784285	10.41151099	8.965784285	8.965784285	8.965784285	8.965784285	11.69392249	10.75988818	8.965784285	11.63662462	met935	13.78354978	0.032149737	-0.175242008	-0.177313631	-0.907767027	-0.650254706	-0.783154628	-0.538772644	11.98278325	13.11793429	8.965784285	9.447693186	9.875163686	10.45409903	0	1	1	1	1	4	10.37213489	1.155286098	0.071708468	1	0	1	2	C6H11N	5.082853104	red	1.582917118	1.549515305	1.72228741	1.657216564	1.650014247	1.721754544	1.967577348	1.915620632	1.894541836	1.751925279	1.970366019	2.045288052	1.976075048	1.961855713	1.902667596	1.865874081	1.921948759	1.900224364
20209	1	39	12858	43.151001	149.097275	-282	" 10-Methoxy-5,6-dihydro-9H-benzo[h]pyrimido[4,5-b]quinolin-8-one"	C16H13N3O2	773	799	32.30%		 w9n11	406791	" 2-Benzyl-{pyrido[2,3-b]thiopyrano[4,3-c]pyrazole}"	C16H13N3S	765	878	24.10%		 w9n11	406835	" 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]- (CAS)"	C20H40O	765	875	24.10%	150-86-7	 w9n11	455623	met_350	93040	75317	59612	22809	44244	500	500	500	500	500	500	500	500	500	500	24772	500	43267	16.50556348	16.20068792	15.86331516	14.47731558	15.4331942	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	14.59642273	8.965784285	15.40097947	met350	5.956709957	0.428056922	0.099376681	0.664315079	-0.907767027	-0.909665007	-0.920334869	0.161527608	12.95876469	16.18985552	8.965784285	8.965784285	8.965784285	12.98772883	0	1	1	1	0	3	11.21498744	1.155486331	0.461246226	1	0	0	1	C16H13N3O2	3.455244874	black	-0.302133036	-0.102521147	0.040177613	0.110704421	0.102453356	0.232388076	0.255104878	0.240222737	0.242642459	0.128643933	0.258849289	0.137693874	0.26390052	0.201393026	0.151204038	-0.937350513	0.158514731	0.095654698
20371	1	23	14007	47.006001	149.100464	-988	" 4,5-Dicyano-3-methylisothiazole"	C6H3N3S	640	762	35.60%		 w9n11	64199	 2-Sulfamoyliminoxazolidine	C3H7N3O3S	622	659	18.40%		 w9n11	96059	 1-Methyl-4-[2'-(methylthio)ethenyl]-benzene	C10H12S	611	650	12.60%		 w9n11	95008	met_356	500	500	500	500	9107	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	13.15276017	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met356	10.97835498	0.089047706	-0.625468911	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.36144291	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.15566498	0.137896733	1	0	0	1	C6H3N3S	3.171945301	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	0.069574386	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30685	1	43	13888	46.606998	149.025177	-458	" 2-phenyl-4,5-di(methoxycarbonyl)-3,6-heptanopyridine"	C22H25NO4	780	780	47.10%	104719-74-6	 w9n11	621060	 13-Acetoxyoxoberberine	C22H19NO7	773	773	36.10%	66054-87-3	 w9n11	688591	" (1'S,2S/R)-N-[o-(1'-Hydroxy-1'-(?-naphthyl)methyl)benzenesulfonyl]-2-hydroxymethylpyrrolidine"	C22H23NO4S	738	738	9.06%		 w9n11	671527	met_710	500	318537	500	12975	9286	500	500	500	500	500	500	2620	2244	500	500	500	3195	7275	8.965784285	18.28110143	8.965784285	13.66344692	13.18084157	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.3553511	11.13185696	8.965784285	8.965784285	8.965784285	11.64160022	12.82873153	met710	2.043290043	0.915674448	-0.186474663	-0.482972587	-0.907767027	-0.705680841	-0.69063319	-0.349367291	11.93669092	12.07089	8.965784285	9.762306555	9.68780851	11.14537201	0	1	1	1	1	4	10.32643227	1.155935623	0.919065835	1	0	0	1	C22H25NO4	3.197485	black	-1.418631617	-1.255579027	-1.266897303	1.660321585	1.579697531	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
36347	1	36	10234	34.347	89.059105	-1275	 15-Crown-5	C10H20O5	540	724	17.70%	33100-27-5	 replib	4006	 15-Crown-5	C10H20O5	540	724	17.70%	33100-27-5	 w9n11	235408	 12-Crown-4	C8H16O4	537	730	15.60%	294-93-9	 mainlib	16799	met_832	8115	10170	8239	5818	5900	2453	500	500	500	500	500	500	500	500	500	4611	4058	6871	12.98637538	13.31203206	13.00825353	12.50630758	12.52649924	11.26033152	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.17086395	11.98655315	12.74630437	met832	17.24675325	0.008417914	-0.142915003	-0.181732439	-0.907767027	-0.909665007	-0.920334869	-0.028515197	12.09771278	13.10222032	8.965784285	8.965784285	8.965784285	12.30124049	0	1	1	1	0	3	10.46016273	1.156551106	0.048467697	1	0	1	2	C10H20O5	2.59292238	red	0.954409804	0.91280879	0.991918798	1.114773945	1.149416194	1.286749294	1.128727967	1.178981248	1.212364615	1.602470174	1.197483185	1.279429139	1.274976942	1.207343762	1.155693437	1.246282173	1.230533764	1.146179527
42436	1	13	709	2.39	55.054546	552	" Methane, iodo- (CAS)"	CH3I	929	938	97.60%	74-88-4	 w9n11	52517	" (4S,5S)-4-Benzyl-5-[(E)-3-hydroxy-1-propenyl]oxazolidin-2-one"	C13H15NO3	723	969	0.97%		 w9n11	274556	 Ethyl 2-(Ethoxycarbonyl)amino-3-methylbut-3-enoate	C10H17NO4	701	939	0.38%		 w9n11	222566	met_938	86862	63204	63022	384877	351275	337712	224420	200486	198316	500	53298	48998	121919	108895	92407	43400	59418	68381	16.40643755	15.94772824	15.94356792	18.55403793	18.42224138	18.36543392	17.77584173	17.61314197	17.59744155	8.965784285	15.70179378	15.58043524	16.89556345	16.73257819	16.49571452	15.40540742	15.85861242	16.0613079	met938	15.4978355	0.016718739	1.626076591	0.640020973	1.530387123	1.293507493	0.33977447	0.931073002	18.44723774	16.09924457	17.66214175	13.41600443	16.70795205	15.77510925	1	1	1	1	1	5	15.93209041	1.15786675	0.049713917	1	0	1	2	CH3I	23.0353749	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	0.511986318	0.527062539	0.72784114	-0.91438692	0.429116903	0.477303068	0.458579408	0.628945687	0.712480332	0.665276052
30843	1	17	15821	53.093002	393.4151	177	" 5,6,7-Triphenyl-2,3,4,7-tetramethyl-1-phospha-2,5-nor-bornadiene"	C28H27P	899	899	78.10%		 w9n11	667895	 LANOSTEROL	C30H50O	813	813	6.95%		 w9n11	711033	" (3R,4S)-4-[(R)-1-Hydroxy-2-(1-cyclohexenyl)ethyl]-3-phenoxy-1-(p-methoxyphenyl)-2-azetidinone"	C24H27NO4	812	812	6.68%		 w9n11	665973	met_721	500	500	500	6837	757	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.73914771	9.56414949	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met721	10.97835498	0.089047706	-0.609940758	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.42302716	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.162533787	0.137896733	1	0	0	1	C28H27P	7.409923816	black	-0.359437463	-0.253647767	-0.234291002	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22012	1	11	9294	31.194	161.095932	-240	 2-Phenyltetrahydrofpyran	C11H14O	802	874	61.10%		 w9n11	91403	" Acetic acid, (1,3-dioxo-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-"	C9H6N2O4	733	754	9.07%		 mainlib	150782	" Acetic acid, (1,3-dioxo-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-"	C9H6N2O4	733	754	9.07%		 w9n11	196477	met_418	500	500	500	500	11277	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	13.4610957	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met418	10.97835498	0.089047706	-0.596686782	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.46422142	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.167128395	0.137896733	1	0	0	1	C11H14O	5.164324293	black	-1.418631617	-1.255579027	-0.38137653	-1.031289174	0.49642315	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
31866	1	43	9898	33.219997	58.041508	-733	 2-Tridecanone	C13H26O	743	747	33.40%	593-08-8	 replib	6800	 2-Tridecanone	C13H26O	743	747	33.40%	593-08-8	 w9n11	177941	 2-Undecanone (CAS)	C11H22O	721	783	13.20%	112-12-9	 w9n11	110041	met_751	44206	71265	46892	59715	62457	52775	8675	5515	6083	9086	5781	4639	19583	14436	14578	6478	8296	5353	15.43195458	16.12090609	15.51705419	15.86580575	15.93057565	15.68756705	13.08264804	12.42914517	12.57056729	13.14942959	12.49710336	12.17959813	14.25731417	13.81738343	13.83150519	12.66133275	13.01820018	12.38613194	met751	18.00865801	0.006210595	0.896207323	0.526146989	0.138266034	0.513820302	0.112838373	0.078766031	15.82798282	15.68997162	12.69412017	12.60871036	13.96873426	12.68855496	1	1	1	1	1	5	13.53001827	1.16984194	0.048467697	1	0	1	2	C13H26O	1.747185829	red	-0.342401671	-0.267420411	-0.342184976	-1.031289174	-0.57507506	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.286997672	-0.944790729	-0.967098111
44296	0.999939	41	11722	39.339996	135.080734	109	" Methyl 2-methylene-5,5,8a-trimethyl-6-(acetoxy)-perhydronaphthalene-1-carboxylate"	C18H28O4	862	965	76.10%		 w9n11	486810	" N-[1'-Cyano-2'-(3"",4""-methylenedioxyphenyl)ethyl]-acetamide"	C12H12N2O3	822	920	17.70%		 w9n11	271189	" (1R(*),2R(*),5R(*),8S(*))-2,5-Dihydroxy-1-methoxy-8-octylbicyclo[2.2.2]octane"	C17H32O3	786	880	4.36%	130550-10-6	 w9n11	421812	met_964	162713	83018	120507	39969	39786	43448	500	26725	500	44024	500	500	500	28022	500	44222	58054	56447	17.31196999	16.34113656	16.87875743	15.28659386	15.27997324	15.40700215	8.965784285	14.70590233	8.965784285	15.42600261	8.965784285	8.965784285	8.965784285	14.77427231	8.965784285	15.43247665	15.82510785	15.78460929	met964	15.01298701	0.020155945	0.755733849	0.845039907	-0.373931606	-0.355941796	-0.307346046	0.905124361	15.32452308	16.84395466	10.87915697	11.11919039	10.90194696	15.68073127	0	1	1	1	0	3	13.08499605	1.17115229	0.053741495	1	0	1	2	C18H28O4	3.43367432	red	-0.460625572	-0.303545948	-0.293682122	-1.031289174	-0.599082883	-0.555379813	-0.563680971	-0.53241251	-0.586099818	-0.579448933	-0.89416719	-0.91438692	-0.455839763	-0.902007961	-0.914764625	-0.483048657	-0.594222197	-0.527934408
21977	1	19	7149	23.997	69.069305	180	" endo-6,syn-7-dibrom-3,4-dichlorbicyclo[3.1.1]hept-2-en"	C7H6Br2Cl2	831	831	58.50%	102870-41-7	 w9n11	511148	 di-tert-butylchlorboran	C8H18BCl	809	809	23.10%	81175-90-8	 w9n11	86686	" 2,3,4-trimethyl-1,3,4,2-thiadiazaborolidin-5-thione"	C4H9BN2S2	802	802	17.70%	95962-68-8	 w9n11	85655	met_416	500	500	4582	500	21390	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	12.16176174	8.965784285	14.38464886	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met416	4.502164502	0.609050549	-0.51047607	-1.018529058	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.77207248	10.0311101	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.178849449	1.173575461	0.63911984	1	0	0	1	C7H6Br2Cl2	2.878247489	black	-0.070583701	-0.124791205	-0.093289432	0.194647664	0.055674271	0.115717437	-0.929047357	-0.899620229	0.065995483	0.306229574	0.158374887	-0.010253758	-0.912222436	0.113443794	-0.914764625	0.246213454	0.211027665	0.131257633
29979	1	27	13502	45.312	149.026184	-155	" 2-Benzylidene-3-oxo-4-(octylsulfanyl)-2,3-dihydrothiophene-1-dioxide"	C12H22O2S2	936	999	5.14%		 w9n11	356992	" (1?,3?,4?)-3,4-Bis[dimethyl(4-methylphenyl)silyl]cyclopentan-1-yl acetate"	C25H36O2Si2	936	999	5.14%		 w9n11	707890	" (2R,4S,7S)-1,1-Dibromo-6-[(2R,5R,6S)-5-ethyl-5-methoxymethoxy-6-methyltetrahydropyran-2-yl]-4,7-dimethoxymethoxy-3-(tetrahydropyran-"	C27H48Br2O9	936	999	5.14%		 w9n11	808975	met_658	500	1.22E+06	1.14E+06	50147	30353	500	500	500	500	500	500	500	500	500	500	4660	6933	6057	8.965784285	20.21844972	20.12060239	15.61387578	14.88955149	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.18611424	12.75926405	12.5643877	met658	4.761904762	0.574693077	0.154206171	0.720033032	-0.907767027	-0.909665007	-0.920334869	0.027301886	13.15640385	16.43494547	8.965784285	8.965784285	8.965784285	12.50325533	0	1	1	1	1	4	11.16711073	1.178138569	0.607772971	1	0	0	1	C12H22O2S2	3.288890007	black	-1.021041821	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30095	1	48	13502	45.312	149.026184	-155	" 2-Benzylidene-3-oxo-4-(octylsulfanyl)-2,3-dihydrothiophene-1-dioxide"	C12H22O2S2	936	999	5.29%		 w9n11	356992	" (1?,3?,4?)-3,4-Bis[dimethyl(4-methylphenyl)silyl]cyclopentan-1-yl acetate"	C25H36O2Si2	936	999	5.29%		 w9n11	707890	" (2R,4S,7S)-1,1-Dibromo-6-[(2R,5R,6S)-5-ethyl-5-methoxymethoxy-6-methyltetrahydropyran-2-yl]-4,7-dimethoxymethoxy-3-(tetrahydropyran-"	C27H48Br2O9	936	999	5.29%		 w9n11	808975	met_665	500	1.22E+06	1.14E+06	50147	30353	500	500	500	500	500	500	500	500	500	500	4660	6933	6057	8.965784285	20.21844972	20.12060239	15.61387578	14.88955149	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	12.18611424	12.75926405	12.5643877	met665	4.761904762	0.574693077	0.154206171	0.720033032	-0.907767027	-0.909665007	-0.920334869	0.027301886	13.15640385	16.43494547	8.965784285	8.965784285	8.965784285	12.50325533	0	1	1	1	1	4	11.16711073	1.178138569	0.607772971	1	0	0	1	C12H22O2S2	3.288890007	black	-1.418631617	1.250744314	-1.266897303	-1.031289174	-1.021077498	0.443938201	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.086636679	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20124	1	11	15309	51.375	149.045868	-100	" 2-Methylimidazo[1,2-a]pyrazin-3(7)-one"	C7H7N3O	800	805	95.30%		 w9n11	64305	 1-Diazo(2-pyrrolyl)-2-propanone	C7H7N3O	662	667	3.39%		 w9n11	64304	" 6,7-Dimethyl-triazolo(4,3-b)(1,2,4)-triazine"	C6H7N5	621	626	0.77%	61139-73-9	 w9n11	64211	met_346	500	500	500	500	1438	5027	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	10.48984796	12.29548197	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met346	10.97835498	0.089047706	-0.566215641	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.58370474	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.180454983	0.137896733	1	0	0	1	C7H7N3O	2.901136117	black	-0.524205814	-0.534420602	-0.625475813	-1.031289174	-1.021077498	-0.779563291	-0.819921625	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.633987108	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
40849	1	6	5981	20.078001	122.036217	-134	" cis-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate"	C10H13NO3	907	992	15.60%	78582-65-7	 w9n11	168255	" trans-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate"	C10H13NO3	907	992	15.60%	78582-66-8	 w9n11	168256	" 2-(2,6-dimethylphenoxy)tetrahydro-2H-pyran"	C13H18O2	899	983	11.70%		 w9n11	198391	met_907	500	500	500	2801	500	8115	3750	500	500	500	500	500	500	500	500	500	2639	1520	8.965784285	8.965784285	8.965784285	11.45172627	8.965784285	12.98637538	11.87267488	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.36577564	10.56985561	met907	10.94372294	0.090131393	-0.413686717	-1.313702649	-0.631646001	-0.909665007	-0.920334869	-0.58187065	11.13462864	8.965784285	9.934747817	8.965784285	8.965784285	10.30047184	1	1	1	1	1	5	9.426514503	1.181203152	0.138781861	1	0	0	1	C10H13NO3	6.078105933	black	0.06757183	0.21444786	-0.089194338	0.471833195	0.491730686	0.528999661	0.668020167	0.703959157	0.93231833	0.49697743	0.635078295	0.724341556	0.76997908	0.718449176	0.742990975	0.209367895	0.241547998	0.306534616
10443	1	53	12886	43.244999	64.015984	-309	" DIMETHYL 1-METHYL-4-PHENYL-1,4-DIHYDROQUINOLINIC ACID"	C16H17NO4	678	929	49.20%	61209-77-6	 w9n11	429683	" 3,4-Epoxy-6a,7a-dimethyl-2-oxooctahydrodifuro[2,3-b,3',2'-d]furan"	C10H12O6	673	802	39.70%		 w9n11	259650	 (E)-?-[2-Hydroxyphenylethylene]benzeneethanol-D2	C15H12D2O2	637	752	9.80%		 w9n11	256688	met_160	500	500	500	500	500	16168	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.98085361	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met160	10.97835498	0.089047706	-0.552670989	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.63747406	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.186452152	0.137896733	1	0	0	1	C16H17NO4	1.480309527	black	-0.247321356	-1.255579027	-0.113659054	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
43064	1	12	14942	50.143002	69.070038	-161	" (1?,4?,4a?9a.alpha)-4,4a,5,6,7,8,9,9a-octahydro-10,10-dimethyl-1,4-methano-1H-cyclohepta[d]pyridazine"	C12H20N2	720	830	89.10%	109764-56-9	 w9n11	160861	" 3-Cyclopentylpropionamide, N-phenyl-N-methyl-"	C15H21NO	559	676	2.20%		 mainlib	84293	" 3-Cyclopentylpropionamide, N-phenyl-N-methyl-"	C15H21NO	559	676	2.20%		 w9n11	269662	met_947	500	500	500	500	16277	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	13.9905472	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met947	10.97835498	0.089047706	-0.547264191	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.64070526	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.186812544	0.137896733	1	0	0	1	C12H20N2	1.377461166	black	1.452767571	1.330865812	1.388722412	1.528367749	1.535270589	1.569752314	1.540946911	1.465958131	1.424523239	1.718660477	1.581094532	1.456270427	1.65999246	1.587656763	1.520947871	1.706008114	1.648991633	1.611284221
39786	1	7	4261	14.307	110.989944	-315	" 2,2-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)propan-1-ol"	C9H16N2O	811	920	53.10%		 w9n11	103731	 3-Thiophenecarboxaldehyde	C5H4OS	782	891	15.00%	498-62-4	 replib	17629	 3-Thiophenecarboxaldehyde	C5H4OS	775	855	15.00%	498-62-4	 replib	17630	met_883	889	1143	1030	2475	2327	4680	500	926	1011	937	500	1004	927	864	500	898	798	1225	9.796039609	10.15860969	10.00842862	11.27321281	11.1842555	12.19229281	8.965784285	9.854868383	9.981567282	9.871905238	8.965784285	9.971543554	9.856425529	9.754887502	8.965784285	9.810571635	9.640244936	10.25856603	met883	16.22510823	0.012595388	-0.296594177	-1.034414874	-0.73127914	-0.750566007	-0.737675506	-0.690959393	11.54992037	9.98769264	9.600739983	9.603077692	9.525699105	9.903127535	1	1	1	1	1	5	9.724067391	1.187766385	0.048467697	1	0	1	2	C9H16N2O	7.757737052	red	1.308083578	1.357803435	1.025219136	1.642914929	1.703087811	1.720594832	1.840459181	1.864768084	1.979122717	1.617720502	1.752490657	1.916901196	1.856232712	1.921353567	1.907808808	1.361560088	1.350864695	1.512736158
20879	0.997	248	12598	42.278999	161.097702	-1502	" 2-Methyl 7,8,9,10-Tetrahydro-6H-pyrido[1,2-a]azepinium Iodide"	C11H16IN	522	949	17.30%		 w9n11	434097	" (2,2-Diethoxyvinyl]trimethylsilane"	C9H20O2Si	522	853	17.30%		 w9n11	149936	" Methyl ?,D-lyxo-hexopyranosid-4-ulose"	C7H12O6	519	894	15.30%		 w9n11	158423	met_375	42864	34294	33438	19753	18723	13794	500	500	500	500	500	500	500	8430	8574	21847	16540	19167	15.38747887	15.06566857	15.02920094	14.26978416	14.192524	13.75175325	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.04131692	13.0657527	14.41514756	14.01367161	14.22633693	met375	15.67099567	0.015633147	0.406744719	0.382880709	-0.907767027	-0.131291015	-0.920334869	0.501424522	14.0713538	15.16078279	8.965784285	8.965784285	11.6909513	14.21838537	0	1	1	1	0	3	11.80033761	1.192453494	0.048467697	1	0	1	2	C11H16IN	3.810348064	red	-1.418631617	-0.369707826	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
25740	0.921644	142	12598	42.278999	161.097702	-1428	" 3-amino-2-cyano-6-methyl-6,7-dihydrothieno[2,3-b]pyrazine S-oxide"	C8H8N4OS	421	681	37.50%	116749-52-1	 w9n11	202072	" (5?,6?,7?)-7-HYDROXY-5,6-DIMETHYLBICYCLO[4.4.0]DEC-1-EN-3-ONE"	C12H18O2	412	690	27.20%	62618-21-7	 w9n11	166097	 5-Acetylbithiophene	C10H8OS2	373	538	6.42%		 w9n11	202529	met_508	42864	34294	33438	19753	18723	13794	500	500	500	500	500	500	500	8430	8574	21847	16540	19167	15.38747887	15.06566857	15.02920094	14.26978416	14.192524	13.75175325	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	13.04131692	13.0657527	14.41514756	14.01367161	14.22633693	met508	15.67099567	0.015633147	0.406744719	0.382880709	-0.907767027	-0.131291015	-0.920334869	0.501424522	14.0713538	15.16078279	8.965784285	8.965784285	11.6909513	14.21838537	0	1	1	1	0	3	11.80033761	1.192453494	0.048467697	1	0	1	2	C8H8N4OS	3.810348064	red	-1.418631617	-1.255579027	-0.564637891	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
28363	1	24	13001	43.631001	265.14978	-903	" (9 S / R)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one"	C15H22O5	525	639	40.20%		 w9n11	414930	" Phthalic acid, 2-ethylbutyl heptyl ester"	C21H32O4	474	545	8.10%		 mainlib	136686	" Phthalic acid, 2-ethylbutyl heptyl ester"	C21H32O4	474	545	8.10%		 w9n11	583661	met_598	500	500	500	9718	7804	4105	500	500	2303	7725	4718	3308	500	3056	500	8995	7126	3341	8.965784285	8.965784285	8.965784285	13.24644372	12.92999806	12.00316651	8.965784285	8.965784285	11.1692987	12.91531922	12.2039597	11.69174352	8.965784285	11.57742883	8.965784285	13.13490757	12.79887677	11.70606427	met598	15.72294372	0.015320875	0.032177094	-1.313702649	-0.704283713	-0.660696911	0.016561206	0.040066167	12.7265361	8.965784285	9.700289088	12.27034081	9.836332466	12.5466162	1	1	1	1	1	5	10.66387257	1.193425373	0.048467697	1	0	1	2	C15H22O5	6.077095962	red	-0.228623402	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
42246	1	20	11999	40.268997	137.058258	-1014	 1-(4-Carboxyphenyl)-3-(4-chlorophenyl)triazene	C13H10ClN3O2	580	807	75.50%		 w9n11	394940	" Benzaldehyde, 4-hydroxy-, oxime (CAS)"	C7H7NO2	535	761	16.10%	699-06-9	 w9n11	45712	" 2-PROPYL-1,1,1,2,3,3,3-D7 2-METHYLBENZOATE"	C11H7D7O2	494	707	3.67%		 w9n11	125834	met_934	500	500	500	4929	4984	3813	3190	2976	500	5895	3084	500	500	2851	500	6243	500	500	8.965784285	8.965784285	8.965784285	12.26707927	12.28308835	11.89671082	11.63934071	11.53915881	8.965784285	12.5252761	11.59058705	8.965784285	8.965784285	11.47725232	8.965784285	12.60802375	8.965784285	8.965784285	met934	11.63636364	0.070590458	-0.129026211	-1.313702649	-0.414484229	-0.670246738	-0.339331391	-0.61260509	12.14895948	8.965784285	10.71476127	11.02721581	9.802940298	10.17986411	1	1	1	1	1	5	10.13811315	1.198345224	0.123419445	1	0	0	1	C13H10ClN3O2	3.403567712	black	1.728042807	1.618126263	1.704333526	1.821643533	1.825159991	1.860699785	1.844646419	1.786966201	1.73839907	1.997705506	1.84785274	1.779672075	1.935322661	1.897531275	1.857784351	2.006718052	1.956069798	1.920244916
25322	1	153	12150	40.776001	55.054493	-804	 Palmitoleic acid	C16H30O2	750	770	19.00%	373-49-9	 replib	5020	 Palmitoleic acid	C16H30O2	750	770	19.00%	373-49-9	 w9n11	336405	 Palmitoleic acid	C16H30O2	734	744	19.00%	373-49-9	 mainlib	20127	met_491	103516	145912	136477	51428	32545	22490	19177	500	500	500	500	14792	500	500	500	46008	23789	54994	16.65949425	17.15473901	17.05829831	15.65026643	14.99014829	14.45699604	14.22708943	8.965784285	8.965784285	8.965784285	8.965784285	13.85252951	8.965784285	8.965784285	8.965784285	15.48959712	14.53800701	15.7469866	met491	15.98268398	0.013847212	0.674634509	0.873967239	-0.408003818	-0.909665007	-0.450587139	0.788553613	15.03247025	16.95751053	10.71955267	10.59469936	8.965784285	15.25819691	0	1	1	1	0	3	12.49914875	1.202679523	0.048467697	1	0	1	2	C16H30O2	1.350169012	red	0.455407822	0.38017233	0.380239685	0.209498941	0.184277421	0.396525633	0.490243552	0.198645176	0.105982733	0.098826795	-0.89416719	-0.91438692	0.135715473	0.233616575	-0.062495284	-0.937350513	-0.944790729	-0.086977004
26884	0.730432	213	12150	40.776001	55.054493	-898	 Palmitoleic acid	C16H30O2	711	731	19.60%	373-49-9	 replib	5020	 Palmitoleic acid	C16H30O2	711	731	19.60%	373-49-9	 w9n11	336405	 Palmitoleic acid	C16H30O2	695	707	19.60%	373-49-9	 mainlib	20127	met_551	103516	145912	136477	51428	32545	22490	19177	500	500	500	500	14792	500	500	500	46008	23789	54994	16.65949425	17.15473901	17.05829831	15.65026643	14.99014829	14.45699604	14.22708943	8.965784285	8.965784285	8.965784285	8.965784285	13.85252951	8.965784285	8.965784285	8.965784285	15.48959712	14.53800701	15.7469866	met551	15.98268398	0.013847212	0.674634509	0.873967239	-0.408003818	-0.909665007	-0.450587139	0.788553613	15.03247025	16.95751053	10.71955267	10.59469936	8.965784285	15.25819691	0	1	1	1	0	3	12.49914875	1.202679523	0.048467697	1	0	1	2	C16H30O2	1.350169012	red	-1.418631617	-1.255579027	-1.266897303	1.278436773	1.241551913	1.160549752	2.684165043	2.536650919	2.59675133	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17180	1	53	12459	41.813	99.111343	-291	" 1-Diazo-4-(4',6'-dimethoxynaphthalen-1'-yl)butan-2-one"	C16H16N2O3	686	796	83.00%	79900-79-1	 w9n11	420978	 4-diphenylphosphinoyl-1-phenylpent-3-en-1-ol	C23H23O2P	623	898	13.90%	113108-18-2	 w9n11	612558	 4-Diphenylphosphinoylhepta-2-ene-5-ol	C19H23O2P	518	747	0.94%		 w9n11	503168	met_300	500	500	500	500	6155	3576	1076	500	500	500	500	500	500	500	500	500	2376	500	8.965784285	8.965784285	8.965784285	8.965784285	12.58754314	11.80413102	10.07146236	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	11.21431912	8.965784285	met300	10.33766234	0.111133755	-0.415827507	-1.313702649	-0.802740382	-0.909665007	-0.920334869	-0.742890051	11.11915282	8.965784285	9.334343644	8.965784285	8.965784285	9.715295897	1	1	1	1	1	5	9.189398479	1.209997895	0.161149479	1	0	0	1	C16H16N2O3	2.370347571	black	1.048892718	0.958728276	1.059012285	1.340232152	1.32804795	1.299273206	1.378268895	1.318715587	1.275134875	1.488215399	1.460376672	1.814112057	1.444068391	1.45140161	1.41868541	1.897988574	1.747265695	1.717187211
20406	1	21	13880	46.580002	69.069984	124	" (1?,2?,4a?)-octahydro-2-acetoxy-4a-(methoxycarbonyl)-naphthalen-1-ol"	C14H20O5	851	962	86.30%	99748-17-1	 w9n11	375045	 Methyl 2-hydroxy-3-oxo-2-(4'-acetyl)phenylbutanoate	C13H14O5	780	882	12.30%		 w9n11	323039	" 4-cyano-2,5-dimethyl-3-oxy-2-(1-hydroxypropanon-1-yl)-2H,3H-pyrrole"	C10H12N2O3	678	689	0.88%	127348-17-8	 w9n11	202658	met_357	500	500	500	500	25245	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	14.62371006	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met357	10.97835498	0.089047706	-0.488160478	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.85175954	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.210352513	0.137896733	1	0	0	1	C14H20O5	1.48282484	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.190567738	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	0.009570409
45139	1	110	12485	41.900002	219.173828	-664	" 6-Chloro-1-oxo-1,2,3,4-tetrahydrocarbazole"	C12H10ClNO	652	877	29.00%		 w9n11	233489	" 4,5-Dihydro-N-methyl-3-phenyl-1H-pyrazole-1-carbothioamide"	C11H13N3S	649	875	25.60%	88499-56-3	 w9n11	233432	 Ethyl 2H-1-benzothiopyran-3-carboxylate	C12H12O2S	644	869	20.60%		 w9n11	235906	met_986	83769	112368	92127	176530	245746	283182	43884	17924	14785	45142	15656	8923	32395	27850	15601	9865	15282	19955	16.35412883	16.77787172	16.49133641	17.42955385	17.90680841	18.11137004	15.42140741	14.12960501	13.85184662	15.46218272	13.93442804	13.12331312	14.98348354	14.76538971	13.92935089	13.26810334	13.89954574	14.28446266	met986	12.88311688	0.044930068	1.450019592	0.75981592	0.636884846	0.681882676	0.556209154	0.390079902	17.81591077	16.54111232	14.46761968	14.17330796	14.55940804	13.81737058	1	1	1	1	1	5	14.71176372	1.210997615	0.08920182	1	0	1	2	C12H10ClNO	5.2308787	red	0.721499715	0.608117267	1.035431126	1.022018671	0.897072486	1.255296232	1.337161817	1.319966195	1.288287835	0.161815405	1.184835327	1.207739292	1.286229697	1.122800473	1.146158073	1.084462769	1.211887392	1.162536156
31091	1	10	862	2.903	82.04129	125	" Furan, 2-methyl-"	C5H6O	918	924	49.00%	534-22-5	 w9n11	3566	" Furan, 2-methyl-"	C5H6O	918	924	49.00%	534-22-5	 replib	11699	" Furan, 2-methyl- (CAS)"	C5H6O	911	917	49.00%	534-22-5	 w9n11	3568	met_736	141190	117384	133767	63354	66958	82587	500	500	500	83638	500	124913	162849	136029	131078	500	500	500	17.10727839	16.84087625	17.02936272	15.95114809	16.03096882	16.33362708	8.965784285	8.965784285	8.965784285	16.35187094	8.965784285	16.9305641	17.31317534	17.05355473	17.00006604	8.965784285	8.965784285	8.965784285	met736	17.22943723	0.008476004	0.973233946	0.88462667	-0.907767027	1.411390925	0.54613624	-0.949746451	16.105248	16.99250579	8.965784285	14.08273978	17.12226537	8.965784285	0	1	1	0	1	3	13.2258159	1.217713003	0.048467697	1	0	1	2	C5H6O	28.26086462	red	0.382427746	0.391256314	0.517692486	0.549691833	0.576857419	0.567816664	0.410857566	0.34405893	0.358271975	0.56251068	0.643790938	0.612500914	0.551392621	0.564609203	0.612167589	0.685970308	0.667330808	0.6236784
16422	1	39	12625	42.369999	99.111847	-973	" 8-(3',5'-Dimethylphenyl)-3-methyllpteridine-2,4(3H,8H)-dione"	C15H14N4O2	456	543	42.10%	130806-34-7	 w9n11	414691	 1-Methyl-2-phenylethynyl-3-ethyl-3-piperideine	C16H19N	397	627	7.60%	73657-89-3	 w9n11	253224	 cis-2-(2-Nonenyl)quinoline	C18H23N	397	502	7.60%		 w9n11	333389	met_273	500	500	500	500	5913	4737	500	500	500	500	500	500	500	1240	500	500	2870	500	8.965784285	8.965784285	8.965784285	8.965784285	12.52967456	12.20975796	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.27612441	8.965784285	8.965784285	11.48683502	8.965784285	met273	9.264069264	0.159262582	-0.383729508	-1.313702649	-0.907767027	-0.784750273	-0.920334869	-0.717819656	11.23507227	8.965784285	8.965784285	8.965784285	9.402564325	9.80613453	1	1	1	1	1	5	9.221210342	1.218394533	0.197886007	1	0	0	1	C15H14N4O2	2.33919871	black	1.310580897	1.381957548	1.430068406	1.303479685	1.148909374	0.955358532	1.090857561	0.887884802	0.784999824	0.936616222	0.783701346	0.888411995	0.927940939	0.998192397	0.876660144	1.086908031	0.982546756	1.204761172
20184	1	11	13712	46.016998	69.069984	-733	 N-Methyl-N-(p-methylphenyl)formamide	C9H11NO	673	818	74.20%		 w9n11	64704	" 1,6-Dimethyl-2-cyano-3-ethyl-3-piperidine"	C10H16N2	632	632	16.90%	73657-69-9	 w9n11	95042	 2-(3-Methyl-1-phenylthiobut-2-enyl)cyclohexanone	C17H22OS	601	717	4.61%		 w9n11	393571	met_348	500	500	500	500	29584	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	14.85252951	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met348	10.97835498	0.089047706	-0.466800919	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	10.92803269	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.21885965	0.137896733	1	0	0	1	C9H11NO	1.500966751	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-0.594278197	-0.073079553	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
29794	1	32	13601	45.643997	149.024582	-143	 4-[N-(2'-Tolylthiocarbamoyl)thio]butyric acid	C12H15NO2S2	882	984	15.10%		 w9n11	377813	" 2-Benzylidene-3-oxo-4-(octylsulfanyl)-2,3-dihydrothiophene-1-dioxide"	C12H22O2S2	848	999	3.87%		 w9n11	356992	" (1?,3?,4?)-3,4-Bis[dimethyl(4-methylphenyl)silyl]cyclopentan-1-yl acetate"	C25H36O2Si2	848	999	3.87%		 w9n11	707890	met_650	500	1.25E+06	1.09E+06	38151	17940	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	20.25349666	20.0558967	15.21943325	14.13089227	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met650	4.432900433	0.618306107	0.046747418	0.717182404	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.7720366	16.42505922	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.45763927	1.221311643	0.643228235	1	0	0	1	C12H15NO2S2	3.26493278	black	-0.248727615	1.808041405	1.382389412	0.835031451	0.511093882	0.266061366	0.072319714	-0.006531991	-0.11032985	-0.213206651	0.012708912	-0.91438692	0.007426713	-0.261737251	-0.25125883	0.549151011	0.206059582	0.012540165
37943	1	97	11332	38.031002	99.079048	-740	 2-Methylthio-5-methyl-3-nitrofuran	C6H7NO3S	550	752	35.50%		 w9n11	115037	 3-Hydroxy-3-(2'-oxobutyl0phthalide	C12H12O4	477	872	4.84%		 w9n11	236033	" 1,3-Dioxolane, 2-phenyl- (CAS)"	C9H10O2	477	547	4.84%	936-51-6	 w9n11	66260	met_861	224548	52281	36054	12383	10461	9647	500	500	1322	500	500	1027	500	500	3035	500	4769	500	17.77666435	15.67399912	15.13787171	13.59607325	13.35273315	13.23586465	8.965784285	8.965784285	10.36850646	8.965784285	8.965784285	10.00422047	8.965784285	8.965784285	11.5674808	8.965784285	12.21947107	8.965784285	met861	13.02164502	0.042693507	0.218077496	0.667643139	-0.778232791	-0.662277658	-0.820513206	-0.650420009	13.39489035	16.19617839	9.433358344	9.311929679	9.833016457	10.05034655	0	1	1	1	1	4	10.96496588	1.221608028	0.085703262	1	0	1	2	C6H7NO3S	2.605217922	red	1.199114201	1.133576347	1.068057867	-0.148627263	-0.131043063	-0.996562187	0.387693059	-0.899620229	-0.155723536	-0.078922323	-0.167404702	-0.91438692	-0.040345283	-0.297892206	-0.224718886	-0.141285411	-0.321050199	-0.34589353
25607	1	26	12928	43.385998	135.081161	201	" Tricarbonyl(1-4-?-6-phenylcyclohepta-1,3,5-triene)iron"	C16H12FeO3	829	999	81.80%	67088-00-0	 w9n11	485777	" METHYL ESTER OF 5'-TERT-BUTOXYCARBONYL-2,5-DIHYDRO-3,3'-DIMETHYL-4-(2H-E-1,3-DITHIOLAN-2-YL)-5-OXO-2,2'-DIPYRRYLMETHAN-"	C24H34N2O5S2	773	932	15.60%	71189-88-3	 w9n11	766022	" METHYL ESTER OF 5'-TERT-BUTOXYCARBONYL-2,5-DIHYDRO-4-(2HYDROXYETHYL)-3,3'-DIMETHYL-5-OXO-2,2'-DIPYRRYLMETHAN-"	C22H32N2O6	698	841	2.02%		 w9n11	703158	met_501	509108	361705	289122	164041	147736	84906	500	500	500	79044	54877	500	500	500	74094	99444	103239	142501	18.95761221	18.46445402	18.14131887	17.32369692	17.1726619	16.37357889	8.965784285	8.965784285	8.965784285	16.27036834	15.74391399	8.965784285	8.965784285	8.965784285	16.1770691	16.60159671	16.65562855	17.12061252	met501	16.55411255	0.01106949	1.210998948	1.302863466	-0.907767027	-0.223966033	0.400939914	1.212253175	16.9566459	18.52112836	8.965784285	13.6600222	11.36954589	16.79261259	0	1	1	1	1	4	13.86181867	1.223262712	0.048467697	1	0	1	2	C16H12FeO3	3.113473637	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	0.265924932	-0.929047357	0.227161833	-0.894633495	0.062116353	-0.89416719	0.282882374	-0.065998049	0.17356038	0.064905027	0.31821791	-0.944790729	0.092038836
5187	1	27	2833	9.516	60.02063	-138	" (1RS,2RS,4SR,5SR)-6-Oxabicyclo[3.1.0]hexane-2,4-diol"	C5H8O3	873	988	50.70%		 w9n11	21890	 Octanoic acid (CAS)	C8H16O2	862	996	34.80%	124-07-2	 w9n11	56979	 Pentanoic acid	C5H10O2	823	928	8.19%		 w9n11	12359	met_67	64040	43127	57318	37020	50482	22513	500	500	500	32587	500	500	500	500	40573	28721	29728	24422	15.96668569	15.39630374	15.80670065	15.17601727	15.62348145	14.4584707	8.965784285	8.965784285	8.965784285	14.99200892	8.965784285	8.965784285	8.965784285	8.965784285	15.30823236	14.80981836	14.85953479	14.57589373	met67	8.658008658	0.193744481	0.689836733	0.537624175	-0.907767027	-0.306581056	-0.348526277	0.647825808	15.08598981	15.72323003	8.965784285	10.97452583	11.07993364	14.74841563	0	1	1	1	1	4	12.29837788	1.226665008	0.222713698	1	0	0	1	C5H8O3	6.307338167	black	-1.418631617	-1.255579027	2.345081405	1.831504967	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
7352	1	88	11194	37.568001	57.070015	-1558	" Ppropiolic acid, 3-(1-hydroxy-2-isopropyl-5-methylcyclohexyl)-"	C13H20O3	489	503	18.40%		 mainlib	2805	" Ppropiolic acid, 3-(1-hydroxy-2-isopropyl-5-methylcyclohexyl)-"	C13H20O3	489	503	18.40%		 w9n11	249802	" Ppropiolic acid, 3-(1-hydroxy-2-isopropyl-5-methylcyclohexyl)-"	C13H20O3	489	503	18.40%		 w9n11	249803	met_100	16733	24891	14891	8424	11650	9162	6989	7338	6125	500	500	500	500	500	500	500	500	500	14.0304085	14.60333657	13.86215302	13.04028972	13.50804233	13.16144685	12.77087033	12.84117119	12.58049413	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met100	16.53679654	0.011145154	0.174067682	0.108633083	0.147886184	-0.909665007	-0.920334869	-0.949746451	13.23659297	14.16529937	12.73084522	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.75869949	1.230315335	0.048467697	1	0	1	2	C13H20O3	1.519112369	red	-0.016531342	0.252673699	0.089756892	0.104171622	0.250937965	0.167093459	0.155270295	0.181621717	0.106766541	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
34570	1	9	4668	15.673	79.054039	-259	" 3-Thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide"	C6H8O2S	815	845	61.60%		 w9n11	56126	" cis,trans,cis-1,2,3,4-Tetraethenylcyclobutane"	C12H16	774	808	14.10%	82865-42-7	 w9n11	87673	" 2-Oxablcyclo[3.3.1]non-6-ene-3,4-dione"	C8H8O3	747	758	4.13%	99457-40-6	 w9n11	69935	met_820	500	4235	500	11710	13856	13788	500	500	6000	8803	8528	7733	500	500	500	7487	8980	13217	8.965784285	12.04814625	8.965784285	13.51545346	13.75822321	13.75112558	8.965784285	8.965784285	12.55074679	13.10377955	13.05799172	12.9168125	8.965784285	8.965784285	8.965784285	12.87017204	13.13249973	13.69010713	met820	15.51515152	0.016607011	0.296075201	-1.038820891	-0.57671403	-0.909665007	0.231353569	0.228180759	13.67493408	9.993238275	10.16077178	13.02619459	8.965784285	13.2309263	1	1	1	1	1	5	11.07538305	1.234714323	0.049713917	1	0	1	2	C6H8O2S	5.04396344	red	-0.567005801	-0.445136156	-0.509677391	0.953860398	0.941935306	1.227124982	-0.336520979	-0.504922122	-0.629772633	0.196180378	-0.544349234	-0.91438692	0.097111364	0.00189141	-0.017984542	-0.105676429	0.068130455	0.042886559
12067	0.999329	211	1559	5.242	94.025665	-830	 [15N]-ANILINE	C6H7N	619	625	32.60%		 w9n11	7405	" 1H-Pyrrole, 2,4-dimethyl-"	C6H9N	570	604	6.69%	625-82-1	 replib	14345	" 1H-Pyrrole, 2,4-dimethyl-"	C6H9N	570	604	6.69%	625-82-1	 w9n11	7866	met_200	500	500	500	4.98E+06	6.54E+06	6.18E+06	6.54E+06	6.49E+06	6.54E+06	6.53E+06	6.31E+06	500	6.47E+06	6.54E+06	500	6.44E+06	6.24E+06	6.59E+06	8.965784285	8.965784285	8.965784285	22.24771431	22.64085921	22.55917541	22.64085921	22.62978705	22.64085921	22.63865156	22.58920857	8.965784285	22.62533428	22.64085921	8.965784285	22.61862926	22.5731146	22.65184703	met200	13.28138528	0.03877889	2.750689736	-1.313702649	2.924793346	1.680331997	1.639596739	2.820790025	22.48258297	8.965784285	22.63716849	18.06454814	18.07732592	22.6145303	1	0	1	1	0	3	18.07187143	1.244065014	0.079765307	1	0	1	2	C6H7N	17.93698302	red	0.184164803	-1.255579027	0.236762935	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	0.293962917	0.305654315	-0.89416719	-0.289177446	-0.231106624	-0.902007961	-0.602814767	0.286577863	-0.944790729	-0.967098111
12271	1	138	1559	5.242	94.025665	-1589	" 1H-Pyrrole, 2,4-dimethyl-"	C6H9N	575	604	12.80%	625-82-1	 replib	14345	" 1H-Pyrrole, 2,4-dimethyl-"	C6H9N	575	604	12.80%	625-82-1	 w9n11	7866	" methane, bis(methylsulfonyl)-"	C3H8O4S2	572	610	11.30%		 mainlib	67020	met_205	500	500	500	4.98E+06	6.54E+06	6.18E+06	6.54E+06	6.49E+06	6.54E+06	6.53E+06	6.31E+06	500	6.47E+06	6.54E+06	500	6.44E+06	6.24E+06	6.59E+06	8.965784285	8.965784285	8.965784285	22.24771431	22.64085921	22.55917541	22.64085921	22.62978705	22.64085921	22.63865156	22.58920857	8.965784285	22.62533428	22.64085921	8.965784285	22.61862926	22.5731146	22.65184703	met205	13.28138528	0.03877889	2.750689736	-1.313702649	2.924793346	1.680331997	1.639596739	2.820790025	22.48258297	8.965784285	22.63716849	18.06454814	18.07732592	22.6145303	1	0	1	1	0	3	18.07187143	1.244065014	0.079765307	1	0	1	2	C6H9N	17.93698302	red	1.012389602	0.828177571	0.882560684	0.996474577	0.968734426	1.024357684	1.007577305	0.981783513	0.922293543	1.178196069	1.036688481	0.947707373	1.124168903	1.063805902	1.016687529	1.195604673	1.121742969	1.08567299
32228	1	464	1559	5.242	94.025665	-302	 N-Cyclohexyl-N-prop-2-ynylamine	C9H15N	740	842	74.60%	18292-76-7	 w9n11	46110	 6-endo-Hydroxy-2-endo-(hydroxymethyl)-3-exo-methylbicyclo[2.2.1]heptane	C9H16O2	660	764	8.20%	87760-80-3	 w9n11	79748	" SYN-7-HYDROXYMETHYL-ANTI-7-METHYLBICYCLO(2,2,1)HEPTAN-EXO-2-OL"	C9H16O2	659	764	7.88%	73185-24-7	 w9n11	79753	met_772	500	500	500	4.98E+06	6.54E+06	6.18E+06	6.54E+06	6.49E+06	6.54E+06	6.53E+06	6.31E+06	500	6.47E+06	6.54E+06	500	6.44E+06	6.24E+06	6.59E+06	8.965784285	8.965784285	8.965784285	22.24771431	22.64085921	22.55917541	22.64085921	22.62978705	22.64085921	22.63865156	22.58920857	8.965784285	22.62533428	22.64085921	8.965784285	22.61862926	22.5731146	22.65184703	met772	13.28138528	0.03877889	2.750689736	-1.313702649	2.924793346	1.680331997	1.639596739	2.820790025	22.48258297	8.965784285	22.63716849	18.06454814	18.07732592	22.6145303	1	0	1	1	0	3	18.07187143	1.244065014	0.079765307	1	0	1	2	C9H15N	17.93698302	red	0.955713392	0.874968137	0.844106208	0.496425048	0.43081897	0.204625759	0.388927799	0.239368241	0.165241856	0.390725646	0.232125409	0.378007873	0.222909074	0.294972074	0.234781149	0.402170492	0.230635262	0.332107661
32352	1	4	1000	3.366	63.96117	-233	" 2-CHLORO-1,3-PROPYLENE OXIDE"	C3H5ClO	727	727	72.90%		 w9n11	7076	 N-Trimethylsilyl-2-chlorotetrafluoroethanesulfinamide	C5H10ClF4NOSSi	701	701	21.80%		 w9n11	383411	" 4-Hydroxy-4,8-dimethyl-1,2-dihiaspiro[4.5]dec-7-en-3-one"	C10H16O2S2	658	658	4.81%		 w9n11	270330	met_781	500	500	500	2500	2655	2936	1681	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	11.28771238	11.37449615	11.51963625	10.71510401	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met781	16.70995671	0.010410436	-0.33967543	-1.313702649	-0.741601862	-0.909665007	-0.920334869	-0.949746451	11.39394826	8.965784285	9.54889086	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.0824056	1.254507755	0.048467697	1	0	1	2	C3H5ClO	19.00213012	red	-1.418631617	-1.255579027	-0.935349159	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
11515	1	24	1543	5.188	78.979858	-1187	" Disulfide, dimethyl (CAS)"	C2H6S2	608	608	31.50%	624-92-0	 w9n11	7452	" endo,endo-2,5-Dibromo-9-oxabicyclo[4.2.1]nonane"	C8H12Br2O	603	603	25.40%		 w9n11	413342	 ETHYL-D5 ETHYL ETHER	C4H5D5O	586	823	13.80%	28623-48-5	 w9n11	2724	met_189	500	500	500	7.19E+06	7.47E+06	7.73E+06	7.21E+06	7.02E+06	7.07E+06	7.24E+06	7.54E+06	7.47E+06	6.94E+06	500	500	7.00E+06	7.02E+06	7.13E+06	8.965784285	8.965784285	8.965784285	22.77756034	22.83267681	22.88203698	22.78156783	22.7430396	22.75327878	22.78755827	22.84613309	22.83267681	22.72650423	8.965784285	8.965784285	22.73892349	22.7430396	22.76547065	met189	16.17316017	0.012854115	2.847661746	-1.313702649	2.959072989	0.386214403	3.01051819	2.857976176	22.83075805	8.965784285	22.7592954	22.82212272	13.55269093	22.74914458	1	1	1	1	1	5	18.16980759	1.256521729	0.048467697	1	0	1	2	C2H6S2	15.22356554	red	-0.736018816	-0.694030381	-0.520402568	0.248061323	-1.021077498	0.612143757	-0.929047357	-0.444213606	-0.894633495	-0.021291171	-0.367222567	-0.134864747	-0.090324616	-0.373041094	-0.236426798	-0.100087134	-0.358501121	-0.330755956
11617	1	34	1543	5.188	78.979858	-1187	" syn-3,3-dimethyl-6-hydroxybicyclo[2.2.2]oct-5-en-2-one"	C10H14O2	610	611	23.60%	125075-29-8	 w9n11	99428	" cis-(1R,4S)-4-Acetoxy-2-cyclohexenyl methyl carbonate"	C10H14O5	607	753	20.80%		 w9n11	219419	 4-Methyl-1-(2-propenyl)-3-cyclohexene	C10H16	600	658	15.90%	94607-88-2	 w9n11	44915	met_190	500	500	500	7.19E+06	7.47E+06	7.73E+06	7.21E+06	7.02E+06	7.07E+06	7.24E+06	7.54E+06	7.47E+06	6.94E+06	500	500	7.00E+06	7.02E+06	7.13E+06	8.965784285	8.965784285	8.965784285	22.77756034	22.83267681	22.88203698	22.78156783	22.7430396	22.75327878	22.78755827	22.84613309	22.83267681	22.72650423	8.965784285	8.965784285	22.73892349	22.7430396	22.76547065	met190	16.17316017	0.012854115	2.847661746	-1.313702649	2.959072989	0.386214403	3.01051819	2.857976176	22.83075805	8.965784285	22.7592954	22.82212272	13.55269093	22.74914458	1	1	1	1	1	5	18.16980759	1.256521729	0.048467697	1	0	1	2	C10H14O2	15.22356554	red	-1.418631617	-1.255579027	-1.266897303	2.817700714	2.862211721	2.863072802	3.007972144	2.944265998	2.924980826	2.982057223	2.964939574	3.084557772	2.975415795	-0.902007961	-0.914764625	2.887352616	2.85756988	2.829006033
24722	1	62	12150	40.776001	69.069954	-1844	" 6H-Indolo[2,3-b]quinoline"	C15H10N2	420	699	12.70%		 w9n11	232043	 4-Chlorooctylacetate	C19H17ClO2	411	775	9.22%		 w9n11	497482	 D2-METHYLENECYCLOHEXANE	C7H10D2	407	687	7.79%	1560-57-2	 w9n11	8459	met_483	82824	104190	100230	40160	26959	17826	500	500	500	500	500	500	500	500	500	37308	19921	42812	16.33776126	16.66885729	16.61295486	15.29347165	14.71847936	14.12169539	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	15.1871974	14.28200245	15.38572761	met483	15.4978355	0.016718739	0.585133644	0.759816137	-0.907767027	-0.909665007	-0.920334869	0.703884981	14.71121547	16.5398578	8.965784285	8.965784285	8.965784285	14.95164249	0	1	1	1	0	3	11.67777063	1.259762324	0.049713917	1	0	1	2	C15H10N2	1.693887392	red	-0.815604426	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.771939392	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30149	0.775965	191	15085	50.622997	57.070339	-457	" Tetracosane, 1-iodo-"	C24H49I	801	848	16.40%		 mainlib	25483	" Hexacosane, 1-iodo-"	C26H53I	799	833	15.10%		 mainlib	25484	" Octacosane, 1-iodo-"	C28H57I	773	802	4.52%		 mainlib	25485	met_668	500	500	4.20E+06	618614	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	22.0019579	19.23867996	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met668	4.432900433	0.618306107	-0.062044906	-0.109709746	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.39008284	13.31117549	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.834862525	1.25981251	0.643228235	1	0	0	1	C24H49I	1.127359943	black	-1.418631617	-1.255579027	-0.785310447	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30676	1	153	15085	50.622997	57.070339	-338	 Tetratetracontane	C44H90	866	867	13.00%	7098-22-8	 replib	6126	 Tetratetracontane	C44H90	866	867	13.00%	7098-22-8	 w9n11	802777	 Hexatriacontane	C36H74	859	859	9.99%	630-06-8	 replib	6101	met_708	500	500	4.20E+06	618614	500	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	22.0019579	19.23867996	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met708	4.432900433	0.618306107	-0.062044906	-0.109709746	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.39008284	13.31117549	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	9.834862525	1.25981251	0.643228235	1	0	0	1	C44H90	1.127359943	black	-1.418631617	0.120904587	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.563043359	-0.383282225	-0.937350513	-0.944790729	-0.967098111
46441	1	107	12413	41.658001	193.122131	-1323	" (16R)-17-HYDROXY-16,17-DIHYDROULEINE"	C18H24N2O	497	656	41.80%		 w9n11	422197	" 3-Hydroxy-5,6-dimethoxy-2-thiophthalide"	C10H10O4S	487	685	29.50%		 w9n11	253854	" (3S)-3,6-Dihydro-6-isopropyl-5,8-dimethoxy-1-vinyl-4,7-diaza-spiro[2.5]octane"	C13H20N2O2	456	731	8.03%	138457-99-5	 w9n11	283010	met_1009	111920	500	71562	29501	32371	43224	500	500	20378	33045	26998	500	500	21189	500	500	35577	500	16.77210834	8.965784285	16.12690609	14.84847624	14.98241431	15.39954497	8.965784285	8.965784285	14.31472484	15.01214438	14.72056492	8.965784285	8.965784285	14.37102788	8.965784285	8.965784285	15.11865724	8.965784285	met1009	3.982683983	0.67901987	0.686570868	0.0680557	-0.413819656	-0.39438309	0.186711754	-0.383706234	15.07681184	13.9549329	10.74876447	12.89949786	10.76753215	11.01674194	1	1	1	1	1	5	11.87749386	1.269359682	0.697684871	1	0	0	1	C18H24N2O	4.635895299	black	0.742486095	-1.255579027	0.717260031	0.608067109	0.663821586	0.78782391	-0.929047357	-0.899620229	0.587208617	0.768707039	0.705815143	-0.91438692	-0.912222436	0.64383779	-0.914764625	-0.937350513	0.753329922	-0.967098111
24724	1	48	12413	41.658001	193.122131	-1682	 3-Amino-2-thioformylbenzo[b]thiophene	C9H7NS2	412	680	40.50%		 w9n11	162068	 5-Fluorobrassilexin	C9H5FN2S	387	573	12.30%		 w9n11	158772	" Isothiazolo[5,4-c]-2,1,3-benzothiadiazole"	C7H3N3S2	384	583	10.90%	74801-75-5	 w9n11	161826	met_484	111920	500	71562	29501	32371	43224	500	500	20378	33045	26998	500	500	21189	500	500	35577	500	16.77210834	8.965784285	16.12690609	14.84847624	14.98241431	15.39954497	8.965784285	8.965784285	14.31472484	15.01214438	14.72056492	8.965784285	8.965784285	14.37102788	8.965784285	8.965784285	15.11865724	8.965784285	met484	3.982683983	0.67901987	0.686570868	0.0680557	-0.413819656	-0.39438309	0.186711754	-0.383706234	15.07681184	13.9549329	10.74876447	12.89949786	10.76753215	11.01674194	1	1	1	1	1	5	11.87749386	1.269359682	0.697684871	1	0	0	1	C9H7NS2	4.635895299	black	-0.62108289	-1.255579027	-0.95172518	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
8360	1	15	2598	8.728	87.044464	-752	 THIOPHENE-D3	C4HD3S	727	793	37.60%		 w9n11	4042	" 4,5-DIDEUTERO ISOTHIAZOLE"	C3HD2NS	712	814	22.80%	33718-58-0	 w9n11	4552	 Methyl 4-O-methyl-d-arabinopyranoside	C7H14O5	684	684	6.58%		 w9n11	124729	met_127	500	500	500	500	500	83237	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	16.34493735	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met127	10.97835498	0.089047706	-0.334113582	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.42550197	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.274344955	0.137896733	1	0	0	1	C4HD3S	9.973013749	black	1.55578297	1.506623406	1.549582317	1.619186679	1.610946236	1.57909455	1.609951419	1.557280108	1.463461096	1.691867509	1.555554719	1.484345924	1.583112465	1.593755344	1.600278496	1.659862616	1.644902456	1.628082482
37496	1	14	1812	6.091	97.010635	-819	" Thiophene, 2-methyl- (CAS)"	C5H6S	713	962	25.80%	554-14-3	 w9n11	8947	" Thiophene, 3-methyl- (CAS)"	C5H6S	713	962	25.80%	616-44-4	 w9n11	8955	" Thiophene, 2-methyl- (CAS)"	C5H6S	713	955	25.80%	554-14-3	 w9n11	8948	met_855	6118	500	500	66177	60936	92247	7249	7691	6535	16221	12281	13587	8791	7112	7059	8610	10837	11181	12.57884439	8.965784285	8.965784285	16.01404227	15.89500718	16.49321437	12.82356627	12.90895548	12.67397152	13.98557514	13.58414042	13.72993932	13.10181157	12.79603961	12.78524811	13.07179752	13.40367781	13.4487616	met855	18.97835498	0.004200345	0.981138401	-0.980287154	0.167827842	0.208153806	0.441948735	0.249661124	16.13408794	10.17013765	12.80216442	13.76655163	12.89436643	13.30807898	1	1	1	1	1	5	12.58825982	1.281677386	0.048467697	1	0	1	2	C5H6S	15.92688146	red	1.748680528	1.779437653	1.493309908	2.094531953	2.176971968	2.167801483	2.306834167	2.323064947	2.441702885	2.078855422	2.18175139	2.402521368	2.328721592	2.398630548	2.377457903	1.837143203	1.818446482	1.949048947
21234	1	51	12431	41.718998	193.827713	120	" 3-[(2,6-Dichlorophenyl)imonomethyl]-3-hydroxycyclohex-2-en-1-one"	C13H11Cl2NO2	886	929	80.30%		 w9n11	417461	" 4-Bromo-5-ethylthieno[3,2-d]isothiazole"	C7H6BrNS2	836	836	16.30%		 w9n11	313863	" 9,16,25,32-Tetramethyl-10,26-dioxo-2,18-dithia[3.1.3.1]metacyclophane"	C34H32O2S2	761	798	2.12%	90133-68-9	 w9n11	784208	met_390	500	500	500	1554	1557	10669	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	10.60177079	10.60455323	13.38113734	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met390	15.65367965	0.015738588	-0.303171171	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.52915379	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.285905775	0.048467697	1	0	1	2	C13H11Cl2NO2	4.646029921	red	0.547012935	0.544132342	0.53724064	0.486756995	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	0.354794589	0.37309972	-0.912222436	0.431596948	0.267276264	0.471399232	0.450599386	0.528901544
32489	1	8	593	2.001	63.961555	106	 Sulfur dioxide(DOT) (CAS)	O2S	991	991	23.80%	9/5/7446	 w9n11	1188	 Sulfur dioxide(DOT) (CAS)	O2S	990	990	23.80%	9/5/7446	 w9n11	1184	 SULFUR DIOXIDE	O2S	990	990	23.80%	9/5/7446	 w9n11	1185	met_786	500	500	1.32E+06	3.24E+06	2.62E+06	3.36E+06	1.19E+06	1.06E+06	1.00E+06	3231	1.10E+06	500	1.00E+06	1.01E+06	1.04E+06	500	1.17E+06	1.20E+06	8.965784285	8.965784285	20.3321065	21.62756238	21.32113538	21.6800298	20.18253014	20.01563283	19.93156857	11.65776504	20.06907209	8.965784285	19.93156857	19.94592386	19.9881521	8.965784285	20.1580771	20.19460298	met786	16.96969697	0.00939526	2.488614707	-0.263933623	2.197972951	2.217828703	0.364101584	1.109531913	21.54290919	12.75455836	20.04324385	13.56420714	19.95521484	16.43948812	1	1	1	1	1	5	16.55134246	1.301580777	0.048467697	1	0	1	2	O2S	31.9647951	red	0.955621317	1.014912204	1.0651839	1.395252926	1.378651203	1.391022638	1.620199177	1.479803388	1.485234351	1.14906593	1.443324488	1.520643947	1.437327842	1.507663754	1.617091481	1.441927047	1.462940794	1.423971336
22113	1	43	12170	40.843002	159.859985	-1374	" N-(2' ,5'-Dichlorophenyl)ethenesulfinamide"	C8H7Cl2NOS	441	715	19.50%		 w9n11	279294	 ( 9-Methylfluoren-9-yl)-silanetriol	C14H14O3Si	437	780	16.50%		 w9n11	346548	 (2-furyl)dimethylchlorosilane	C6H9ClOSi	436	606	15.80%		 w9n11	85778	met_424	500	500	500	5513	500	12760	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.42862189	8.965784285	13.63934071	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met424	10.97835498	0.089047706	-0.262575361	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.67791563	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.302497947	0.137896733	1	0	0	1	C8H7Cl2NOS	3.914011634	black	-0.070939123	-0.137022767	-0.061411279	0.146659848	0.033186386	0.145423278	-0.929047357	-0.899620229	-0.894633495	0.35784089	0.185474147	-0.081230718	0.33997551	-0.902007961	-0.914764625	0.311640028	0.251617582	0.126896154
20174	1	21	12473	41.860001	149.078079	-585	" 1-Chloro-4,4-bis(4-methylphenyl)but-3-ene"	C18H19Cl	648	686	74.70%		 w9n11	382793	 Ethyl 2-Cyano-2-(p-fluorophenyl)propanoate	C12H12FNO2	584	814	12.30%		 w9n11	239601	" 1-Methyl-5-oxo-4,5,6,7-tetrahydroindole-4-carboxylic acid ethyl ester"	C12H15NO3	575	818	8.91%		 w9n11	239917	met_347	500	500	500	14651	500	5305	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.83871152	8.965784285	12.37313704	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met347	10.97835498	0.089047706	-0.248649402	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.72587761	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.307847394	0.137896733	1	0	0	1	C18H19Cl	3.56134915	black	-1.418631617	-1.255579027	-1.266897303	0.260027165	0.34647856	1.060843343	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22393	1	43	12983	43.570999	66.951828	-1823	" N-Allyloxycarbonyl-8a-(phenylthio)perhydroisoquinolin-1,6-dione"	C19H21NO4S	322	845	29.00%		 w9n11	605569	 3-Ferrocenyl-1-(4-nitrophenyl)prop-2-yn-1-one	C19H13FeNO3	308	809	18.10%		 w9n11	605510	" Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-"	C11H16O	284	535	6.07%	1076-56-8	 replib	23522	met_430	500	500	500	3065	3247	4626	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	11.58167136	11.66489167	12.17554955	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met430	15.65367965	0.015738588	-0.224623061	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.80737086	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.316936755	0.048467697	1	0	1	2	C19H21NO4S	1.536614481	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
41500	1	48	3674	12.338	128.029205	312	 2-Methyl-3-(methylthio)furan	C6H8OS	940	970	75.90%		 w9n11	33221	 2-Methyl-3-(methylthio) furan	C6H8OS	831	840	4.92%		 w9n11	33226	 2-Methyl-3-(methylthio) furan	C6H8OS	831	840	4.92%		 mainlib	112467	met_920	4895	4430	5369	424675	298161	380744	155517	143296	121094	5335	6593	6113	37582	19317	20181	11419	11522	11869	12.25709314	12.11309098	12.39043769	18.69599966	18.18573204	18.53846178	17.24671277	17.12863881	16.88576786	12.38127256	12.68671937	12.57766485	15.19775422	14.23758344	14.30071004	13.47914869	13.49210354	13.53491077	met920	19.63636364	0.003213597	1.633182513	-0.413011497	1.369347381	0.687056679	0.095788177	0.303401606	18.47339782	12.25354061	17.08703981	12.54855226	14.57868257	13.50205433	1	1	1	1	1	5	13.99397392	1.320096631	0.048467697	1	0	1	2	C6H8OS	10.37681999	red	-0.814899087	-0.808567742	-0.7577637	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
31019	1	11	649	2.188	55.054413	101	" 2-Butene, 2-methyl- (CAS)"	C5H10	956	990	17.60%	513-35-9	 w9n11	1774	 1-Pentene (CAS)	C5H10	941	965	10.70%	109-67-1	 w9n11	1718	" Cyclopropane, 1,1-dimethyl-"	C5H10	938	938	9.45%	1630-94-0	 w9n11	1782	met_730	79851	49733	52078	326462	299354	282982	203029	151987	150375	500	10883	500	89597	91809	67267	500	500	500	16.28502285	15.60191584	15.66838642	18.31655555	18.19149302	18.11035076	17.63132629	17.2135884	17.19820521	8.965784285	13.40978868	8.965784285	16.45116281	16.48634797	16.0376113	8.965784285	8.965784285	8.965784285	met730	19.11688312	0.003970723	1.558894672	0.572562396	1.442633596	1.184624477	-0.50848433	-0.949746451	18.20613311	15.85177504	17.34770663	10.44711908	16.32504069	8.965784285	1	1	1	1	1	5	13.78748515	1.320482519	0.048467697	1	0	1	2	C5H10	25.16198035	red	2.222296602	2.143645265	2.243806217	2.836276626	2.846214585	2.82961949	2.978425087	2.899428519	2.87825887	1.603394403	2.761459597	2.863402246	2.786891484	2.849135576	2.781802573	2.578735514	2.651139475	2.66781248
27599	1	42	12798	42.950001	127.88784	-1051	" 2-Methoxymethyl-5-(pyrimidin-5-yl)pyrrolo[1,2-c]pyrimidin-1(2H)-one"	C13H12N4O2	531	779	55.40%		 w9n11	340364	" 9,10-Dihydrocyclobuta[a]triphenylene-11,12-dione"	C20H12O2	482	574	11.40%		 w9n11	422671	 3-Bromo-2-(2-cyano-2-methoxycarbonylvinyl)pyrrole	C9H7BrN2O2	481	635	10.90%		 w9n11	333645	met_570	500	500	500	500	4619	21805	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	12.17336483	14.41237137	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met570	10.97835498	0.089047706	-0.213360252	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.85050683	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.321747931	0.137896733	1	0	0	1	C13H12N4O2	2.977598068	black	0.569662698	0.604170426	0.71383244	0.603268756	0.656021212	-0.996562187	0.701174103	0.616653667	0.591209221	0.622059884	0.575459401	0.588727898	0.703451637	0.64247248	0.645263623	0.664976988	0.651563269	0.604918148
21912	1	17	11993	40.249001	159.859848	-401	" trans-1,5-Dimethyl-1,5-diphosphacyclooctane-1-oxide-5-sulfide"	C8H18OP2S	594	800	81.30%		 w9n11	247815	 Methyl 10-oxobicyclo[6.3.0]undecane-9-carboxylate isomer	C13H20O3	492	661	5.84%		 w9n11	250066	 Methyl 10-oxobicyclo[6.3.0]undecane-9-carboxylate	C13H20O3	492	661	5.84%		 w9n11	250067	met_412	500	500	500	500	8391	14433	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	13.03462704	13.81708358	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met412	10.97835498	0.089047706	-0.187998018	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.93916497	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.331636429	0.137896733	1	0	0	1	C8H18OP2S	3.971771821	black	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
27925	0.999988	49	12853	43.135002	191.832733	-158	 1-Phenyl-5-[phenyl(cyano)methyl]tetrazole	C15H11N5	738	972	77.10%		 w9n11	355123	" 5-(Acetylhydrazino)pyrido[3',2' : 5,6]pyrimido[1,2-a]benzimidazole"	C15H12N6O	691	910	16.10%		 w9n11	442324	 3-Ethenyl-5-(trimethylsilyl)-3-[(trimethylsilyl)ethynyl]pent-2-en-4-ynal	C15H24OSi2	630	830	2.80%		 w9n11	398304	met_583	500	500	500	2384	2431	10490	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	11.21916852	11.24733418	13.35672706	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met583	15.65367965	0.015738588	-0.188075346	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	11.94107659	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.331849642	0.048467697	1	0	1	2	C15H11N5	4.447263802	red	0.476278531	-1.255579027	0.581761109	0.518289217	0.429416804	0.38620337	0.487578525	0.371702579	0.338561223	0.465814174	-0.89416719	0.403821616	0.460268212	0.523639115	0.218174209	0.627400606	0.55225717	0.578902776
30216	0.980827	38	13805	46.328999	149.018951	-973	" 5,12b-Epoxy-3,6a-methano-1H-azuleno[5,4-d][1,3]dioxocin-10(9H)-one, 2,3,9a,12a-tetrahydro-9a-hydroxy-8-(hydroxymethyl)-1,11-"	C28H32O6	469	560	25.70%	75659-59-5	 w9n11	746274	 Cryptomeridol	C15H28O2	416	982	5.08%		 w9n11	296529	 N-Benzoyl-N'-(2-phenylethyl)hydrazine	C15H16N2O	413	975	4.49%		 w9n11	296325	met_671	500	430253	61281	13009	11248	11610	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	18.71482573	15.90315222	13.66722245	13.45738088	13.50308035	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met671	9.108225108	0.16758243	0.25915903	0.196426837	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.54256123	14.52792074	8.965784285	8.965784285	8.965784285	8.965784285	0	1	1	1	1	4	10.07821158	1.34374647	0.197886007	1	0	0	1	C28H32O6	3.216537249	black	0.519511344	0.464821602	0.628539578	0.699344446	0.843346241	0.526819511	-0.929047357	-0.899620229	-0.894633495	0.762975278	-0.89416719	-0.91438692	-0.912222436	-0.902007961	0.894487228	0.685496326	0.681815168	0.576165929
1965	1	20	8615	28.915998	61.011414	-948	" [1-(4'-methylcyclohex-4'-enyl)ethyl] 3,5-dinitrobenzoate"	C16H18N2O6	649	781	30.60%	112239-59-5	 w9n11	551084	 2-Dimethylaminopyridine	C7H10N2	644	651	24.60%	5683-33-0	 w9n11	27035	" Methylthio(methylthio-methyl)sulfone,"	C3H8O2S3	614	732	6.85%	58000-45-6	 mainlib	65863	met_40	500	500	500	36292	28944	30913	500	2135	500	5450	4675	5602	3800	3419	3189	5391	9172	9195	8.965784285	8.965784285	8.965784285	15.14736394	14.82097669	14.91592605	8.965784285	11.06002035	8.965784285	12.41204051	12.19075065	12.45172627	11.8917837	11.73935871	11.63888838	12.39633719	13.16302064	13.16663386	met40	19.04761905	0.004083963	0.654555182	-1.313702649	-0.713001451	-0.1155346	0.040637387	0.139128269	14.96142223	8.965784285	9.663862975	12.35150581	11.75667693	12.9086639	1	1	1	1	1	5	11.12929878	1.344327484	0.048467697	1	0	1	2	C16H18N2O6	2.109953597	red	0.876155675	0.838327751	0.841392466	-1.031289174	-1.021077498	0.100433104	0.415631489	0.380332225	0.328085192	0.474656798	0.286743145	0.145582474	0.208935084	0.190495904	0.240088243	0.395695988	0.267361429	0.332287959
1587	1	52	12636	42.406998	149.001007	-714	" 11,14-dihydroxy-2-mutiline"	C20H34O2	559	862	77.70%	104275-25-4	 w9n11	482541	" methyl (1?,2?,4?,5?,7?,8?,9?)-3,6-dithiatetracyclo[6.1.0.0(2,4).0(5,7)]nonane-9-carbonitrile"	C8H7NS2	493	797	12.30%	112297-67-3	 w9n11	133096	" (Z)-2-(But-2-enyl)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane"	C13H23N	471	726	4.85%		 w9n11	163275	met_32	500	500	500	500	10097	17243	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	13.30163909	14.07372318	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met32	10.97835498	0.089047706	-0.139347205	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.11371552	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.351104949	0.137896733	1	0	0	1	C20H34O2	3.513594785	black	-1.418631617	-1.255579027	-0.316975506	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
5028	1	16	2658	8.929	74.036369	-278	 2-Isopropyl-2-methyl-acetic acid	C6H12O2	831	954	51.70%	14287-61-7	 w9n11	22088	 Propanoic acid	C3H6O2	793	809	12.40%	79-09-4	 w9n11	2449	 Propanoic acid	C3H6O2	793	809	12.40%	79-09-4	 replib	10322	met_64	500	500	500	500	500	392088	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	18.58081796	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met64	11.39393939	0.076938052	-0.127408438	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.17079551	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.357471374	0.130927549	1	0	0	1	C6H12O2	8.291675328	black	0.03157839	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	0.077398401	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21250	1	31	12310	41.313	168.062332	-1449	 [5-Chloro-2-(methylamino)benzamido]acetic acid hydrazide	C10H13ClN4O2	555	878	22.60%	68013-41-2	 w9n11	339586	" 6,6-Dimethyl-3-(penta-1',4'-diyn-3'-ylidene)cyclohexa-1,4-diene"	C13H12	554	730	21.70%		 w9n11	105837	 (Trimethylsilyl)(methylthio)butadiyne	C8H12SSi	534	680	9.90%		 w9n11	103069	met_391	500	2496	500	13821	9071	2770	500	500	1021	500	500	500	1425	500	1215	500	500	500	8.965784285	11.28540222	8.965784285	13.75457438	13.14704589	11.43567026	8.965784285	8.965784285	9.995767151	8.965784285	8.965784285	8.965784285	10.4767462	8.965784285	10.2467406	8.965784285	8.965784285	8.965784285	met391	13.64502165	0.033862846	0.047174315	-1.106841592	-0.812653364	-0.645571954	-0.920334869	-0.949746451	12.77909684	9.738990263	9.309111907	8.965784285	9.896423696	8.965784285	1	1	1	1	1	5	9.375218887	1.363071838	0.073414651	1	0	1	2	C10H13ClN4O2	4.068025367	red	-0.280803286	-1.255579027	-1.266897303	-0.847894259	0.026170329	0.059854414	0.215108251	-0.899620229	0.500701374	-0.952450498	-0.89416719	0.199612655	0.296675293	0.280760707	0.253353174	-0.937350513	-0.944790729	-0.967098111
20220	1	53	12498	41.943996	97.925522	-1132	" 2-(8-Hydroxytridecyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole"	C18H35NO2	451	847	57.20%		 w9n11	457457	" (+-)4-(acetamidomethyl)-6,7-dimethoxy-6-(2,2,2-trifluotoethoxy)-2,3,4,6-tetrahydroquinoline"	C16H21F3N2O4	409	671	12.80%		 w9n11	610676	" 3,6-Dibromo-1,2-dihydrocyclobutabenzene"	C8H6Br2	406	457	11.30%		 w9n11	350538	met_351	500	500	500	3467	3982	8481	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	11.75947212	11.95927751	13.05001867	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met351	15.65367965	0.015738588	-0.099783031	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.2562561	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.367003232	0.048467697	1	0	1	2	C18H35NO2	2.334673168	red	-0.423443788	-0.3706422	-0.443956376	0.068251109	0.086673789	0.235234392	0.525917829	0.507606644	0.539144261	0.003390754	-0.092335092	-0.329590646	0.902434052	0.916017384	0.930998094	-0.937350513	-0.944790729	-0.967098111
2349	1	9	4019	13.495	80.055954	-117	" Ethyl 2,2-Dicyanopropionate"	C7H8N2O2	929	992	11.30%		 w9n11	69576	" all-cis-tricyclo[6.4.0.0(2,7)]dodeca-3,11-diene"	C12H16	929	992	11.30%	704-53-0	 w9n11	87850	" trans-cis-trans-tricyclo[6.4.0.0(2,7)]dodeca-3,11-diene"	C12H16	927	990	10.40%	670-79-1	 w9n11	87851	met_46	4003	1741	2563	1282	1378	346657	743	500	748	500	500	500	500	500	500	500	500	500	11.9668659	10.76570049	11.32361776	10.32418055	10.42836017	18.40314937	9.537218401	8.965784285	9.54689446	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met46	16.48484848	0.011375146	0.118876477	-0.658481891	-0.799824827	-0.909665007	-0.920334869	-0.949746451	13.0518967	11.35206138	9.349965715	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.519875991	1.371015411	0.048467697	1	0	1	2	C7H8N2O2	5.932267803	red	1.4960263	1.432897333	1.495873885	1.571880849	1.627499317	1.629694271	1.670844462	1.61816118	1.446030358	1.744672819	1.670163165	1.486618649	1.754571152	1.706856629	1.662915657	1.746548046	1.676607215	1.675346357
5845	1	12	10216	34.286999	95.915634	218	 3-Chloro-5-(metrhylsulfonyloxy)pentan-2-one	C6H11ClO4S	850	851	97.00%		 w9n11	218617	 [2H5]Hydrocinnamaldehyde oxime	C9H6D5NO	625	626	0.97%		 w9n11	64775	" 2-Butanone, 4-cyclohexyl- (CAS)"	C10H18O	623	815	0.89%	2316-85-0	 w9n11	76077	met_70	500	500	500	4199	4025	8328	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.03583007	11.97477307	13.02375435	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met70	15.65367965	0.015738588	-0.075093377	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.34478583	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.376877409	0.048467697	1	0	1	2	C6H11ClO4S	2.797434503	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	1.301927164	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
20236	1	15	13193	44.275002	148.997833	-273	" cis-(+-)-Dimethyl 3a-methyl-2-oxo-3,3a,8,8a-tetrahydro-2H-furo[2,3-b]indole-3,8-dicarboxylate"	C15H15NO6	728	793	89.40%		 w9n11	478265	 Diphenyl-(2-phenyl-1-phenylthioethyl)phosphineoxide	C26H23OPS	634	691	7.32%	61173-98-6	 w9n11	696021	 tert-Butyl 2-[N-(p-Methoxyphenyl)amino]-2-trifluoromethylhexanoate	C18H26F3NO3	608	662	2.19%		 w9n11	609374	met_352	500	500	500	500	13792	21099	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	8.965784285	13.75154406	14.364887	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met352	10.97835498	0.089047706	-0.070432193	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.36073845	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.378656686	0.137896733	1	0	0	1	C15H15NO6	3.365281226	black	0.668695304	0.680023974	0.64422596	0.504634094	0.790058137	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.626237872	-0.944790729	0.803135681
28751	1	47	12602	42.292	161.855911	-903	" ethyl 2,4-dihydroxy-6-nonylbenzoate"	C18H28O4	523	897	48.70%		 w9n11	486763	 1-(t-Butylphenyl)phosphanyl-naphth-2-yl hydrochloride	C20H22ClOP	511	858	32.40%		 w9n11	574502	" syn-(2R*,1'R*)-2-[Hydroxy(3,4,5-trimethoxyphenyl)methyl]cycloheptanone"	C17H24O5	488	814	11.80%		 w9n11	486362	met_612	500	500	500	2723	3748	18142	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	11.41098127	11.87190524	14.14704589	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met612	15.65367965	0.015738588	-0.038891613	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.47664413	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.391584242	0.048467697	1	0	1	2	C18H28O4	3.827104677	red	-1.418631617	-0.467821273	-0.424929754	-0.241327422	-0.345325489	-0.996562187	-0.497323175	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.186226741	-0.232168579	-0.240699569
17140	1	25	11309	37.953999	127.113464	-473	 7-dueterio-8-(2-thienyl0-bicyclo[4.2.0]oct-2-ene-7-ol	C12H13DOS	634	941	75.80%	112418-73-2	 w9n11	197592	 3-Methyl-4-oximido-2-pyrazolin-5-one	C4H5N3O2	549	846	6.82%	6386-15-8	 mainlib	18533	 3-Methyl-4-oximido-2-pyrazolin-5-one	C4H5N3O2	548	846	6.82%	6386-15-8	 w9n11	32226	met_299	500	1970	500	500	28236	19795	500	500	500	500	500	500	500	500	500	500	522	500	8.965784285	10.94397991	8.965784285	8.965784285	14.78524811	14.27284845	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	9.027905997	8.965784285	met299	4.761904762	0.574693077	0.017551868	-1.13728927	-0.907767027	-0.909665007	-0.920334869	-0.944031497	12.67462695	9.625182828	8.965784285	8.965784285	8.965784285	8.986491522	1	1	1	1	1	5	9.101805441	1.392539868	0.607772971	1	0	0	1	C12H13DOS	3.349145475	black	0.547012935	0.544132342	0.53724064	0.486756995	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	0.354794589	0.37309972	-0.912222436	0.431596948	0.267276264	0.471399232	0.450599386	0.528901544
36289	1	17	1648	5.54	73.030266	-135	 [1-(2)H(2)]-3-Methylbut-2-en-1-ol	C5H8D2O	817	993	79.50%	6158-92-5	 w9n11	5364	" Propanoic acid, 2-methyl- (CAS)"	C4H8O2	725	801	6.65%	79-31-2	 w9n11	5833	" Propanoic acid, 2-methyl-"	C4H8O2	720	802	6.65%	79-31-2	 replib	1904	met_831	1228	1187	1433	7602	10263	265212	500	500	627	3006	5252	4196	892	768	922	500	6572	6980	10.26209485	10.21310422	10.48482289	12.89216331	13.32516489	18.01678653	8.965784285	8.965784285	9.292321633	11.55362929	12.3586512	12.03479896	9.8008999	9.584962501	9.84862294	8.965784285	12.68211676	12.76901132	met831	14.35497836	0.025912685	0.592108746	-0.942548486	-0.877612969	-0.688047516	-0.065332083	-0.259119913	14.74470491	10.32000732	9.074630067	11.98235982	9.744828447	11.47230412	1	1	1	1	1	5	10.51882596	1.401744355	0.063550567	1	0	1	2	C5H8D2O	13.18235848	red	0.610908189	0.37092403	0.400386201	-0.671023856	-0.517725137	-0.522005906	-0.508699286	-0.899620229	-0.698869406	-0.575821888	-0.89416719	-0.91438692	-0.323438714	-0.420808782	-0.643739732	-0.4175528	-0.944790729	-0.574973839
17463	1	10	10321	34.639	193.827805	-1589	" 3-methyl-5-butyl-1,2,4-trithiolane (2 isomers)"	C7H14S3	566	740	16.20%		 w9n11	163798	" (diendo)-1-Oxo-3-thioxo-2,4-diaza-6,9-(methylene)bicyclo[5.4.0]undec-7-ene"	C9H10N2OS	552	619	10.10%		 w9n11	164304	 trans-1-(2-Methoxy-1-phenylethyl)-4-phenyl-3-vinylazetidin-2-one	C20H21NO2	548	689	8.55%		 w9n11	484562	met_304	500	500	500	4746	5157	10038	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.21249639	12.33231633	13.29318423	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met304	15.65367965	0.015738588	-0.000398517	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.61266565	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.406755421	0.048467697	1	0	1	2	C7H14S3	5.595652444	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	0.208779164	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.776516291	-0.777027709	-0.967098111
11079	1	25	11642	39.072002	141.903397	-184	 (Z)-1-Ethyl 4-methyl 2-(1-phenylbut-1-enyl)succinate	C17H22O4	663	865	95.40%		 w9n11	438033	 PENTA-2-ONE-N-METHYL-N-FORMYLHYDRAZONE	C7H14N2O	474	856	1.44%	61748-10-5	 w9n11	53354	 METHYL PROPYL KETONE N-METHYL-N-FORMYLHYDRAZONE	C7H14N2O	474	856	1.44%	61748-18-3	 w9n11	53391	met_180	500	500	500	5334	5980	8049	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.38100211	12.54592977	12.97459384	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met180	15.65367965	0.015738588	0.005740965	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.63384191	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.409117318	0.048467697	1	0	1	2	C17H22O4	3.631843513	red	-0.117813988	-0.145891175	-0.281878748	0.288108394	0.281966985	0.306198447	0.396880807	0.465991171	0.578283795	0.263241302	0.411815424	0.46645736	0.503534787	0.486271967	0.469063894	-0.937350513	0.025936041	0.128656539
34479	1	15	5141	17.26	125.964554	456	 Dimethyl trisulfide	C2H6S3	899	899	98.30%	3658-80-8	 replib	20261	 Dimethyl trisulfide	C2H6S3	899	899	98.30%	3658-80-8	 w9n11	30205	" Trisulfide, dimethyl (CAS)"	C2H6S3	890	895	98.30%	3658-80-8	 w9n11	30203	met_819	4217	4082	3324	69722	64434	129580	2113	1333	970	8197	1196	500	5949	4471	4419	3986	6365	6371	12.04200131	11.99506047	11.69870467	16.08932633	15.97553454	16.98348354	11.04507705	10.38046107	9.921840937	13.00088028	10.22400167	8.965784285	12.53843146	12.12638183	12.10950422	11.96072599	12.6359448	12.63730412	met819	15.2034632	0.018731909	1.040973562	-0.507273116	-0.490405245	0.027006077	-0.420851925	0.001780195	16.34944814	11.91192215	10.44912635	10.73022208	12.25810584	12.41132497	1	1	1	1	1	5	11.55214028	1.415274377	0.0520651	1	0	1	2	C2H6S3	7.298062225	red	1.745796772	1.785330501	1.882409775	1.705347919	1.649306154	1.628141065	2.059631023	1.981593551	1.932243112	1.974449708	1.898609827	2.00516991	2.005328181	2.006542148	2.073916683	1.977651728	1.946345005	1.917052308
14181	1	22	11378	38.186001	127.11013	-1014	 4-(4'-Chlorophenyl)-2-methylfuran	C11H9ClO	563	687	45.10%		 w9n11	159420	 4-Chloro-1-naphthylcarbinol	C11H9ClO	523	530	10.50%	79996-89-7	 w9n11	159415	" 3-(Chloromethylene)-2,3-dihydro-1-benzoxepine"	C11H9ClO	520	543	9.25%		 w9n11	159422	met_240	3043	2460	1165	19733	7726	8028	500	500	500	500	500	500	500	500	500	500	500	500	11.57127862	11.2644426	10.18611424	14.26832268	12.91550596	12.9708249	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met240	12.7965368	0.046383176	0.215207321	-0.755567022	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.38488452	11.00727849	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.374083125	1.42786066	0.09092109	1	0	1	2	C11H9ClO	3.328710173	red	0.455795726	0.30132806	0.3373557	-1.031289174	-0.774724401	-0.996562187	-0.929047357	-0.899620229	-0.808658515	-0.952450498	-0.89416719	-0.903707971	-0.744252324	-0.902007961	-0.826901069	-0.586281095	-0.762155614	-0.894080067
2393	1	19	11089	37.216	127.887665	-602	 5-Fluorobrassilexin	C9H5FN2S	754	787	29.80%		 w9n11	158772	 3-Butyl-2-fluorobenzo[b]furan	C12H13FO	747	781	22.80%		 w9n11	160075	" (-)-(1R)-N-[2-(3,4-Dimethoxyphenyl)-1-butylethyl]-N-(4-methoxyphenyl)amine"	C21H29NO3	742	784	18.40%		 w9n11	572577	met_48	500	500	500	5304	7162	11423	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.37286506	12.8061468	13.47965397	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met48	15.65367965	0.015738588	0.075967877	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.88622195	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.437266561	0.048467697	1	0	1	2	C9H5FN2S	3.436362452	red	0.558563399	-1.255579027	0.553688199	0.503963729	0.414889752	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	0.368323635	-0.912222436	0.464241287	0.174545436	0.497877907	0.462182982	0.544568971
19715	1	50	11765	39.484001	191.832169	-1428	 4-(Diethoxyphosphinoyl)butanoic acid	C8H17O5P	389	595	27.10%	38694-48-3	 mainlib	154313	 4-(Diethoxyphosphinoyl)butanoic acid	C8H17O5P	389	595	27.10%	38694-48-3	 w9n11	247807	" (+-)-(2R,2aS,5R)-Dimethyl 2-vinyl-1,2,2a,5-tetrahydroacenaphthylene-2a,5-dicarboxylate"	C18H18O4	355	683	6.93%		 w9n11	460158	met_339	500	500	500	7893	5342	11863	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.94635803	12.38316426	13.53418127	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met339	15.65367965	0.015738588	0.094797444	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	12.95456786	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.444889532	0.048467697	1	0	1	2	C8H17O5P	4.858478476	red	-1.418631617	-1.255579027	1.538810047	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
21990	1	43	12748	42.781998	95.915909	-830	" Methyl 7-methyl-9-oxopyrimido[1,2-a]indole-5-carboxylate"	C14H12N2O3	613	778	72.90%		 w9n11	340822	 2-(2'-Hydroxyethoxy)-4-( methoxycarbonyl)-4-oxo-1-aza-5-azoniaspiro[4.4]non-1-en-5-ium-3-yde	C11H16N2O5	576	722	17.70%		 w9n11	339790	" 9b-Hydroxy-3a-methoxy-2-methyl-3a,9b-dihydro-3H-cyclopropa[a]naphthalen-1-carbaldehyde"	C16H16O3	548	753	5.12%		 w9n11	342061	met_417	500	500	500	5024	6166	22538	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.29462075	12.59011917	14.46007188	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met417	15.65367965	0.015738588	0.139172913	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.11493727	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.462776356	0.048467697	1	0	1	2	C14H12N2O3	2.2419689	red	0.373485085	0.459168945	0.587087841	0.506919031	0.435919011	0.500276001	0.607027706	0.585873671	0.605194893	0.771160407	0.572591017	0.344069683	0.646857922	0.567313683	0.523629242	0.517932411	0.561114857	0.638409473
27767	0.999996	52	12771	42.859001	127.887871	-1275	" 4-(2-Methyl-1-piperidinylpropyl)pyrrolo[1,2-a]quinoxaline"	C20H25N3	531	990	55.00%		 w9n11	484609	" 1-Acetyl-1,3,3-trimethylbenzo[f]indan-2-one"	C18H18O2	502	936	15.60%		 w9n11	371121	" 1-Bromo-5,6-dihydrophenanthridine"	C13H10BrN	470	470	4.16%		 w9n11	349040	met_578	500	500	500	4456	6849	30075	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.12153352	12.74167764	14.87627712	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met578	15.65367965	0.015738588	0.175719873	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.24649609	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.477449788	0.048467697	1	0	1	2	C20H25N3	2.98392095	red	-1.02459996	-1.255579027	-0.317495653	1.405418099	1.323452754	1.328549224	0.34888681	-0.161591983	-0.541082133	-0.897201656	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
2859	1	26	1578	5.305	67.042496	-110	 2-Cyano-1-cyclobutanone	C5H5NO	942	955	8.45%		 w9n11	7848	" cis-4-Methyl-3-cyclopropylcyclobutane-1,1,2,2-tetracarbonitrile"	C12H10N4	936	999	6.64%		 w9n11	209170	" trans-4-Methyl-3-cyclopropylcyclobutane-1,1,2,2-tetracarbonitrile"	C12H10N4	936	999	6.64%		 w9n11	209172	met_55	500	500	500	156309	135266	109718	3.28E+06	2.55E+06	3.11E+06	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	17.25404132	17.04543973	16.7434407	21.64526438	21.28206582	21.56848315	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met55	18.90909091	0.004319951	1.226846146	-1.313702649	2.605855764	-0.909665007	-0.920334869	-0.949746451	17.01430725	8.965784285	21.49860445	8.965784285	8.965784285	8.965784285	1	0	1	1	1	4	11.47234832	1.483071014	0.048467697	1	0	1	2	C5H5NO	12.63760528	red	-1.418631617	-1.255579027	0.990804552	-0.473136877	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
32308	1	11	1095	3.685	79.975021	-333	 Sulfamic acid	H3NO3S	718	823	68.30%	5329-14-6	 replib	11341	 Sulfamic acid	H3NO3S	718	823	68.30%	5329-14-6	 w9n11	8645	 SULFAMIC ACID	H3NO3S	715	818	68.30%	5329-14-6	 w9n11	8644	met_776	7989	13014	11968	263480	274006	219368	500	10395	11601	11389	8315	7431	500	500	5432	500	3154	5129	12.96379921	13.66777684	13.54689446	18.00733393	18.06384796	17.74299356	8.965784285	13.34360214	13.50196155	13.47535346	13.02150055	12.85934065	8.965784285	8.965784285	12.40726776	8.965784285	11.62296694	12.32446186	met776	13.02164502	0.042693507	1.484293515	-0.102343125	-0.081733751	-0.58242489	0.257704561	-0.397320699	17.93805848	13.3928235	11.93711599	13.11873155	10.11294544	10.97107103	1	1	1	1	1	5	11.9065375	1.506572207	0.085703262	1	0	1	2	H3NO3S	21.70285509	red	0.086805248	0.626238327	0.144604097	1.272615322	1.384385962	1.468887282	2.058751749	2.002581403	2.058562123	1.539853623	2.050899631	2.558590168	1.945946615	2.043910516	2.132927281	1.967969047	1.93085401	1.910818675
24886	1	11	10844	36.393997	191.831924	-105	 6-Fluorobrassilexin	C9H5FN2S	854	854	43.50%		 w9n11	158771	 5-Fluorobrassilexin	C9H5FN2S	844	844	30.70%		 w9n11	158772	" 4-(Aminoomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline"	C12H18N2O2	834	834	21.70%		 w9n11	242681	met_487	500	500	500	10447	11540	20913	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.35080109	13.4943556	14.35211241	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met487	15.65367965	0.015738588	0.311709894	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.73242304	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.531647718	0.048467697	1	0	1	2	C9H5FN2S	5.270977079	red	-1.418631617	-1.255579027	-1.266897303	1.787835979	1.713172868	1.93625589	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17185	1	37	12676	42.541	149.00116	-997	" (-)-(4a?,6a?,8?,10?,10b?)-decahydro-3,3,6a,10b-tetramethyl-8-(2-oxopropylene)-6H-naphtho[2,1-d][1,3]dioxan-7-one"	C19H28O4	584	916	68.90%	116179-49-8	 w9n11	518132	" 5?-Acetoxy-1,4a?-dimethyl-1?-hydroxy-3,4,4a,5,6,7-hexahydronaphthalen-2(1H)-one"	C14H20O4	559	781	21.00%	87262-23-5	 w9n11	329321	" 8-Methoxy-4-methyl-5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine"	C17H19NO2	523	814	5.19%	89718-78-5	 w9n11	378945	met_301	500	500	500	11458	12890	18594	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.48406762	13.65396464	14.18254954	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met301	15.65367965	0.015738588	0.323312277	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.77352727	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.536232284	0.048467697	1	0	1	2	C19H28O4	3.502530735	red	0.136146472	0.203226187	-1.266897303	0.496011063	0.540844457	0.556195303	0.675605617	0.718512057	0.90820748	0.4518602	0.567128012	0.743559732	0.748784016	0.770933316	0.733921576	0.158004643	-0.944790729	0.234267214
28754	0.999984	46	12693	42.598	159.859985	-779	" 1-Methythio-7-methyl-4-oxo-8,10,12,13-tetraoxapentacyclo[5.5.1.0(2,6).0(3,11).0(5,9)]tridecane"	C11H12O5S	600	736	51.80%		 w9n11	339693	 (E)-2-Bromo-1-(o-hydroxyphenyl)pent-1-en-3-ol	C11H13BrO2	585	717	31.40%		 w9n11	339714	" 3-(4'-Nitrophenyl)thieno[2,3-b]pyridine"	C13H8N2O2S	526	619	5.67%		 w9n11	340264	met_613	500	500	500	7147	8894	51082	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	12.80312207	13.11861669	15.64052739	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met613	15.65367965	0.015738588	0.344873951	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.85408872	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.545217716	0.048467697	1	0	1	2	C11H12O5S	3.752757993	red	0.726745741	0.556495582	0.702814129	0.7299279	0.612848664	0.727393269	0.739138523	0.741213979	0.673567451	0.829186013	0.696161751	0.600522451	0.745376959	0.717538115	0.756741625	-0.937350513	0.77966863	0.762641378
10774	1	76	11234	37.702999	81.069313	-281	 5-Methoxy-3-(3-methylbut-2-enyl)-2-oxindole	C14H17NO2	600	891	77.80%		 w9n11	269409	" 1-methyl-2-(hydroxycarbonoyl)-1,4-epoxyoxomethyno)cyclopentane"	C8H10O4	466	630	3.01%		 w9n11	107763	 4a-Hydroxy-4-nitroperhydronaphthalen-1-one	C10H15NO4	443	474	1.09%		 mainlib	109368	met_173	41418	35894	34893	129175	120376	97309	500	1267	500	6205	8021	1021	500	500	500	500	500	500	15.33797027	15.13145508	15.09065002	16.97896736	16.87718826	16.57028562	8.965784285	10.30720081	8.965784285	12.5992155	12.9695664	9.995767151	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met173	17.76623377	0.00684373	1.169580349	0.3898541	-0.783014252	-0.909665007	-0.105508787	-0.949746451	16.80881375	15.18669179	9.412923126	11.85484968	8.965784285	8.965784285	1	1	1	1	1	5	10.87720663	1.545324486	0.048467697	1	0	1	2	C14H17NO2	2.150208608	red	-1.418631617	-1.255579027	-1.266897303	-0.443184736	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.681051351	-0.944790729	-0.967098111
25606	1	28	12730	42.722	149.000778	-447	" 6H-Benzo[b]thieno[3,2-d]pyrido[1,2-a]pyrimidin-6-one"	C14H8N2OS	739	739	62.80%		 w9n11	329150	 2-(p-methylphenyl)-4H-1-benzothiopyran-4-one	C16H12OS	686	686	12.40%	93367-50-1	 w9n11	330433	" 4-phenyl-8-oxo-4,5,6,7-tetrahydrocyclopenta[b]-1,2,3-triazolo[4,5-e]pyridine"	C14H12N4O	677	677	9.01%	129609-32-1	 w9n11	329170	met_500	500	500	500	12752	14803	20446	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.63843591	13.85360196	14.31953101	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met500	15.65367965	0.015738588	0.368951093	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.93718963	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.554486388	0.048467697	1	0	1	2	C14H8N2OS	3.487682646	red	-0.351684076	-0.354160078	-0.23435139	-1.031289174	-1.021077498	-0.535427592	-0.929047357	-0.899620229	-0.894633495	-0.235094201	-0.89416719	-0.098195803	-0.436359185	-0.902007961	0.256758945	-0.937350513	-0.944790729	-0.967098111
37305	1	35	2539	8.53	87.043831	-126	" 4,4-dimethyltetrahydro-1H-azepine-2,7-dione"	C8H13NO2	743	791	89.30%		 w9n11	77763	" 1,4-Butanediol, 1-(2-furyl)-2,3-dimethyl-"	C10H16O3	561	710	1.53%	10564-02-0	 mainlib	71253	" 1,4-Butanediol, 1-(2-furyl)-2,3-dimethyl-"	C10H16O3	561	710	1.53%	10564-02-0	 w9n11	140634	met_849	500	500	500	35898	139405	186843	500	500	500	1471	2048	1443	500	500	500	43714	50804	51098	8.965784285	8.965784285	8.965784285	15.13161585	17.08892278	17.51146699	8.965784285	8.965784285	8.965784285	10.52258153	11	10.49485558	8.965784285	8.965784285	8.965784285	15.41580778	15.63265447	15.6409792	met849	18.38961039	0.005328848	1.104753195	-1.313702649	-0.907767027	-0.909665007	-0.437108552	0.87270624	16.57733521	8.965784285	8.965784285	10.67247904	8.965784285	15.56314715	1	1	1	1	1	5	10.62659581	1.559985484	0.048467697	1	0	1	2	C8H13NO2	10.20443505	red	-1.016346414	-0.693670163	-0.885255819	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.594286196	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.618138952	-0.937350513	-0.944790729	-0.553407563
24883	1	12	10663	35.786999	191.831955	-148	 1-azabenzo[h]cyclo[3.2.2]azine	C13H8N2	850	916	61.60%	104169-29-1	 w9n11	160947	" 9,10-dimethylbicyclo[6.2.2]dodec-1(10)-en"	C14H24	828	892	24.40%	101410-51-9	 w9n11	161562	 1-Cyanocarbazole	C13H8N2	776	834	4.86%	83415-88-7	 w9n11	160944	met_486	500	500	500	11690	14467	25641	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.51298731	13.82047816	14.64616491	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met486	15.65367965	0.015738588	0.384402993	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	13.99321013	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.560734642	0.048467697	1	0	1	2	C13H8N2	5.360381154	red	0.742486095	-1.255579027	0.717260031	0.608067109	0.663821586	0.78782391	-0.929047357	-0.899620229	0.587208617	0.768707039	0.705815143	-0.91438692	-0.912222436	0.64383779	-0.914764625	-0.937350513	0.753329922	-0.967098111
1324	1	28	11330	38.025002	69.069794	-550	 Diethyl 2-methylcyclopentyl - phosphonate	C10H21O3P	647	895	55.70%		 w9n11	235474	" ?-((6-Methyl-1,4-naphthoquinonyl)thio)propionic acid"	C14H12O4S	576	883	7.93%		 w9n11	397581	" 1,4-Dimethyl-3-(3-butenyl)-1,3-cyclopentanediol"	C11H20O2	566	690	5.60%		 w9n11	141747	met_28	25259	5369	18558	46634	45570	72474	500	500	500	500	500	500	500	500	500	500	500	500	14.6245099	12.39043769	14.17975362	15.50909456	15.47579675	16.1451759	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met28	15.65367965	0.015738588	0.862925264	-0.004553919	-0.907767027	-0.909665007	-0.920334869	-0.949746451	15.7100224	13.73156707	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.918940842	1.58384072	0.048467697	1	0	1	2	C10H21O3P	1.816431042	red	-0.748801833	-0.961567186	-0.85021818	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19631	1	18	6861	23.031	77.959122	-284	" Methyl 2,2-dichlorooctanoate"	C9H16Cl2O2	830	882	64.70%		 w9n11	253780	 6-Methyl-4-thioxouracil	C5H6N2OS	799	854	17.60%		 w9n11	52737	 5-Methyl-4-thioxouracil	C5H6N2OS	765	816	4.52%		 w9n11	52738	met_336	3551	3695	9955	49065	49943	67842	3293	1085	828	500	500	500	500	500	500	500	500	500	11.79400965	11.85135865	13.2812056	15.58240664	15.60799486	16.04989108	11.6851868	10.08347933	9.693486957	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met336	17.50649351	0.007591425	0.873266606	-0.396816744	-0.47830907	-0.909665007	-0.920334869	-0.949746451	15.74676419	12.30885796	10.48738436	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.938719036	1.584385688	0.048467697	1	0	1	2	C9H16Cl2O2	3.3849647	red	-1.418631617	-1.255579027	-1.266897303	-0.7164949	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
19966	1	35	12903	43.302002	148.999863	-1449	 Ethyl 3-(2-Carboxyphenyl)-2-diazo-3-oxopropanoate	C12H10N2O5	578	973	40.40%	122061-02-3	 w9n11	356845	" 5-Methylthieno[3,2-b]pyridine"	C8H7NS	559	861	19.60%	1759-29-1	 w9n11	64444	" 5-Methylthieno[3,2-b]pyridine"	C8H7NS	559	861	19.60%	1759-29-1	 mainlib	138216	met_341	500	500	500	15670	17527	27064	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.93571756	14.09729146	14.72408746	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met341	15.65367965	0.015738588	0.45671454	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	14.25236549	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.589639572	0.048467697	1	0	1	2	C12H10N2O5	3.440946287	red	-0.162724339	-0.086996953	-1.266897303	0.182460699	-1.021077498	0.224445208	0.352470677	0.393927892	0.592217674	0.137408195	0.258577536	0.415862746	0.402637921	0.426187598	0.417513782	-0.937350513	-0.944790729	-0.967098111
21056	1	37	12653	42.464001	159.860168	-350	 Methyl 5-Acetoxy-2-hydroxy-4-methyl-6-phenylbenzoate	C17H16O5	618	803	91.90%		 w9n11	465317	" 7,9-Dichloro-4-(N,N-dimethylamino)-2,2-dioxo-2H-2-.lambda(6).-H-pyrido[2,1-c]-(1,2,4,6)-thiatriazine"	C8H8Cl2N4O2S	508	677	5.88%		 w9n11	446897	" 5-t-Butyl-3,4-dimethoxybenzyl alcohol"	C13H20O3	441	659	0.91%		 w9n11	250068	met_386	500	500	500	9004	14838	69797	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.13635034	13.85700903	16.09087741	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met386	15.65367965	0.015738588	0.486389024	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	14.36141226	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.601802118	0.048467697	1	0	1	2	C17H16O5	3.764604471	red	1.345175741	-1.255579027	-1.266897303	-1.031289174	-1.021077498	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
23449	1	19	9515	31.934999	109.931267	160	 3-Butyl-4-chloro-4-penten-2-one	C9H15ClO	935	935	71.60%		 w9n11	117161	 (Z)-4-Chloronon-3-en-2-one	C9H15ClO	908	908	21.10%		 w9n11	117167	 (E)-4-Chloronon-3-en-2-one	C9H15ClO	862	862	4.44%		 w9n11	117166	met_452	1018	1005	3091	28878	29521	49717	1663	500	500	500	500	500	500	500	500	500	500	500	9.991521846	9.972979786	11.59385794	14.81768321	14.84945397	15.60145162	10.69957245	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met452	12.45021645	0.052646482	0.689965126	-0.88650309	-0.74307718	-0.909665007	-0.920334869	-0.949746451	15.0895296	10.51945319	9.543713674	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.392103944	1.606618676	0.100120678	1	0	0	1	C9H15ClO	3.442344464	black	-0.035722194	0.045199521	0.263830881	-1.031289174	0.173962698	-0.996562187	0.231214991	0.074757985	0.096856697	0.243453127	0.113819594	-0.91438692	0.090410791	0.244163906	-0.01271004	0.098108387	0.068005324	0.070670076
20114	1	41	12581	42.222	191.832458	-1502	" 4,4,6-Trimethyl-3,4-dihydro-2-hydroxy-2H-1-benzopyran"	C12H16O2	543	734	34.60%	92617-82-8	 w9n11	160234	" (3E)-3-Ethylidene-3a,4,5,6,7,8-hexahydro-1-hydroxyazulen-2(1H)-one"	C12H16O2	520	754	12.60%		 w9n11	160765	" (2S,3S)-2-[(3"",4""-Methylenedioxy)benzyl]-3-[(3',4'-methylenedioxy)acetophenone]-butyrolactone"	C20H16O7	515	683	10.20%		 w9n11	622289	met_345	500	500	500	12413	14758	85518	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.59956421	13.8492096	16.38394049	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met345	15.65367965	0.015738588	0.555783023	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	14.61090477	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.6296293	0.048467697	1	0	1	2	C12H16O2	4.543424234	red	0.063685655	-0.228680005	-0.244194657	-0.330280491	-0.363795202	-0.343248414	-0.299163135	-0.25894425	-0.304656882	-0.101458423	-0.27036741	-0.280564878	-0.057600175	-0.902007961	-0.914764625	-0.317186003	-0.303011398	-0.301961533
31869	1	63	11234	37.702999	57.070042	-234	 8-Pentadecanone	C15H30O	827	830	70.80%	818-23-5	 replib	6060	 8-Pentadecanone	C15H30O	827	830	70.80%	818-23-5	 w9n11	256845	 8-Pentadecanone	C15H30O	822	823	70.80%	818-23-5	 replib	6326	met_752	22374	20197	10413	1.31E+06	1.25E+06	1.01E+06	29314	12645	500	32718	10976	500	500	500	500	12320	19712	11894	14.44953558	14.30185339	13.34609815	20.32113538	20.25349666	19.94592386	14.83930222	13.62627942	8.965784285	14.99779694	13.42206477	8.965784285	8.965784285	8.965784285	8.965784285	13.58871464	14.26678654	13.53794636	met752	14.35497836	0.025912685	2.107281577	0.072762733	0.08357898	-0.909665007	0.065011161	0.385089653	20.17351864	14.03249571	12.47712197	12.461882	8.965784285	13.79781585	1	1	1	1	1	5	12.34701996	1.633877543	0.063550567	1	0	1	2	C15H30O	1.513673806	red	0.517667266	0.610124794	0.646546048	0.811182944	0.615375208	0.753533044	0.725950299	0.65598927	0.77897613	0.828370026	1.012015226	0.990005938	0.988514533	0.81385482	0.87027667	0.894099525	0.894881346	0.869063098
2135	1	10	10125	33.982002	127.887848	-610	 N'-(ACETYLOXY)-2-[(ACETYLOXY)IMINO]-2-CYANOETHANIMIDAMIDE	C7H8N4O4	639	656	70.20%		 w9n11	213281	" 2-Methoxy-3,4-dihydro-5-methyl-2H-pyran"	C7H12O2	575	670	11.50%	38328-65-3	 w9n11	33718	" Piperidine, 4-methyl-1-nitroso- (CAS)"	C6H12N2O	560	629	6.99%	15104-03-7	 w9n11	33392	met_42	500	500	500	11503	26541	65508	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.48972255	14.69593511	15.99938348	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met42	15.65367965	0.015738588	0.589066815	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	14.72834705	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.642728241	0.048467697	1	0	1	2	C7H8N4O4	3.763399461	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	0.237791014	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
36229	1	19	2563	8.61	60.020725	-526	" Butanoic acid, 3-methyl-, ethyl ester (CAS)"	C7H14O2	725	733	36.20%	108-64-5	 w9n11	36625	" Pentanoic acid, 3-methyl-"	C6H12O2	715	729	25.60%	105-43-1	 replib	7510	" Pentanoic acid, 3-methyl-"	C6H12O2	715	729	25.60%	105-43-1	 w9n11	22061	met_828	500	500	500	23247	38949	775913	500	500	500	500	500	500	500	500	1981	7199	7557	8560	8.965784285	8.965784285	8.965784285	14.50475693	15.24929867	19.56553537	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	10.95201316	12.8135808	12.88359791	13.06339508	met828	17.73160173	0.006939137	1.064697111	-1.313702649	-0.907767027	-0.72080059	-0.920334869	0.142577813	16.43986366	8.965784285	8.965784285	8.965784285	9.627860578	12.92019126	1	1	1	1	1	5	9.889080939	1.662425837	0.048467697	1	0	1	2	C7H14O2	6.9710482	red	1.274997328	1.677707643	1.588337046	1.181877896	-1.021077498	-0.996562187	-0.929047357	-0.899620229	1.394909032	-0.952450498	1.001029134	-0.91438692	1.119706309	-0.902007961	-0.914764625	0.989140075	1.115167094	1.18008739
24939	1	11	10095	33.881001	191.832352	-140	 Pampulhamine	C36H40N2O6	999	999	5.86%		 w9n11	798998	 Geraldoamine	C37H42N2O6	999	999	5.86%		 w9n11	801512	 GERALDOAMINE	C37H42N2O6	999	999	5.86%		 w9n11	801514	met_488	500	500	500	13491	32677	86276	669	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	13.71970967	14.99598792	16.39667167	9.385862401	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met488	16.70995671	0.010410436	0.675168561	-1.313702649	-0.867864459	-0.909665007	-0.920334869	-0.949746451	15.03745642	8.965784285	9.105810323	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.993789492	1.671982253	0.048467697	1	0	1	2	C36H40N2O6	5.66194464	red	-1.418631617	-1.255579027	-1.266897303	0.235900389	0.338432598	0.578875991	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
22104	1	24	11801	39.605	159.860092	-1187	 (Z)-2-Chloro-2-octen-1-one	C8H13ClO	609	987	34.00%		 w9n11	86372	" (Z)-3-Chloro-2,7-octadien-1-ol"	C8H13ClO	586	915	12.40%		 w9n11	86377	" (Z)-3-Chloro-6-methyl-2,6-heptadien-1-ol"	C8H13ClO	586	915	12.40%		 w9n11	86378	met_423	500	500	500	28521	29180	60834	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	14.79973695	14.83269226	15.89259025	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met423	15.65367965	0.015738588	0.713648922	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	15.17500649	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.692546464	0.048467697	1	0	1	2	C8H13ClO	4.036361369	red	0.049697432	0.191922647	0.22671405	0.449417442	0.542195898	0.547598335	0.640609712	0.580391408	0.49602273	0.415160118	0.4628751	0.381346642	0.443601631	0.500542903	0.516041678	0.523739299	0.629335612	0.575645577
30615	1	45	15718	52.747002	57.070282	-1131	 Hexadecane (CAS)	C16H34	726	947	8.88%	544-76-3	 w9n11	257094	 Pent-4-enal	C5H8O	718	978	6.62%		 w9n11	4312	 Heptacosane (CAS)	C27H56	718	978	6.62%	593-49-7	 w9n11	645276	met_701	500	500	500	404114	312377	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	18.62440281	18.25292871	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met701	10.97835498	0.089047706	0.747818976	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	15.2810386	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.70437277	0.137896733	1	0	0	1	C16H34	1.081962573	black	-1.418631617	-1.255579027	-1.266897303	-0.175745676	-0.178439273	0.128904819	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30642	0.907809	101	15718	52.747002	57.070282	-1103	 Tetratetracontane	C44H90	742	760	9.09%	7098-22-8	 replib	6126	 Tetratetracontane	C44H90	742	760	9.09%	7098-22-8	 w9n11	802777	 Hentriacontane	C31H64	739	811	8.03%	630-04-6	 replib	6425	met_703	500	500	500	404114	312377	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	18.62440281	18.25292871	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met703	10.97835498	0.089047706	0.747818976	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	15.2810386	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.70437277	0.137896733	1	0	0	1	C44H90	1.081962573	black	-1.418631617	-1.255579027	-1.266897303	1.660321585	1.579697531	-0.996562187	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
30677	1	106	15718	52.747002	57.070282	-558	 Tetratetracontane	C44H90	820	820	9.88%	7098-22-8	 replib	6126	 Tetratetracontane	C44H90	820	820	9.88%	7098-22-8	 w9n11	802777	 Hentriacontane	C31H64	813	870	7.56%	630-04-6	 replib	6425	met_709	500	500	500	404114	312377	500	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	18.62440281	18.25292871	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met709	10.97835498	0.089047706	0.747818976	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	15.2810386	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	1.70437277	0.137896733	1	0	0	1	C44H90	1.081962573	black	1.105601879	2.276311137	1.802195153	1.463577503	1.212134844	-0.996562187	1.092377475	-0.899620229	1.624438646	1.236238992	1.241624919	-0.91438692	1.164318572	-0.902007961	1.011476453	-0.937350513	1.201013699	1.447230539
32327	1	43	7057	23.688	157.934677	137	 Dimethyl tetrasulphide	C2H6S4	826	830	89.40%	5756-24-1	 w9n11	82175	" Tetrasulfide, dimethyl"	C2H6S4	814	814	89.40%	5756-24-1	 w9n11	82174	" Tetrasulfide, dimethyl"	C2H6S4	814	814	89.40%	5756-24-1	 mainlib	49322	met_780	38813	64653	34676	8.31E+06	8.23E+06	8.33E+06	3616	1085	1224	44101	8515	3564	11373	6955	3517	3578	7745	9894	15.24425233	15.98042969	15.08164987	22.98641705	22.972461	22.98988506	11.82017896	10.08347933	10.25738784	15.42852375	13.05579081	11.79928162	13.47332524	12.7638348	11.78012962	11.80493767	12.91904952	13.27233818	met780	17.47186147	0.007696906	2.890081621	0.456085165	-0.413413004	0.144496402	0.34431212	0.071633999	22.98292104	15.43544396	10.72034871	13.4278654	12.67242989	12.66544179	1	1	1	1	1	5	12.98430595	1.770053873	0.048467697	1	0	1	2	C2H6S4	6.667286263	red	0.363462847	0.733100519	0.407662606	1.684833688	1.705114443	1.82447567	2.416383255	2.349042687	2.352990904	2.069025019	2.465361987	2.788872875	2.138704487	2.322851139	2.431720902	2.471642217	2.502813969	2.450908092
27765	1	53	11781	39.537998	159.860092	-426	" trans-1,5-Dimethyl-1,5-diphosphacyclooctane-1-oxide-5-sulfide"	C8H18OP2S	759	815	71.40%		 w9n11	247815	" Methyl 2-[4',5'-dihydrofuran-2(3H)-ylidene]-2-(thiophen-2""-yl)-acetate"	C11H12O3S	708	811	14.40%		 w9n11	248409	" N,N'-BIS(PENTAMETHYLENE)THIURAMTETRASULFIDE"	C12H20N2S6	688	728	6.55%	971-15-3	 w9n11	649860	met_576	1341	500	5376	214364	165664	166964	11193	3128	1211	572	500	500	500	500	500	500	500	500	10.38909352	8.965784285	12.39231742	17.70970312	17.3379006	17.34917754	13.45030915	11.6110248	10.24198315	9.159871337	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met576	14.71861472	0.022561865	1.352473359	-0.865891547	-0.117929102	-0.909665007	-0.901918589	-0.949746451	17.46559375	10.58239841	11.76777236	9.030479969	8.965784285	8.965784285	1	1	1	1	1	5	9.862443862	1.77091946	0.057546028	1	0	1	2	C8H18OP2S	4.043201479	red	-1.418631617	-1.255579027	-1.266897303	-1.031289174	-1.021077498	0.16591256	0.215057392	-0.177873359	-0.894633495	-0.952450498	0.058201757	0.190827927	0.179797841	-0.902007961	-0.092180625	-0.937350513	0.092809727	-0.967098111
28769	1	42	12527	42.041	159.859833	473	 Sulfur	S8	904	928	76.50%	7704-34-9	 w9n11	343000	 Sulfur	S8	871	897	76.50%	7704-34-9	 w9n11	342999	 Cyclic octaatomic sulfur	S8	867	882	18.60%	10544-50-0	 mainlib	31817	met_614	1654	558	4086	255035	253203	470095	8227	2695	1301	500	500	500	500	500	500	500	500	500	10.69174352	9.124121312	11.99647349	17.96033572	17.94993497	18.84259281	13.00615073	11.39606956	10.34540525	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met614	14.32034632	0.0262554	1.570951328	-0.860401777	-0.170559521	-0.909665007	-0.920334869	-0.949746451	18.2509545	10.60411277	11.58254184	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	9.816801494	1.85915489	0.063663004	1	0	1	2	S8	3.802474561	red	-1.418631617	-1.255579027	-1.266897303	-0.349875109	-0.207246415	0.440446684	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
17459	1	32	10028	33.655998	191.832184	-143	 Hexathiane	S6	890	899	39.90%	13798-23-7	 replib	7802	" 2,6-Dichloro-4-methoxyphenol"	C7H6Cl2O2	882	885	29.80%		 w9n11	158324	" 4-Amino-3-chloro-5-phenyl-1,2,4-triazole"	C8H7ClN4	870	873	19.80%		 w9n11	163934	met_303	5691	500	18923	1.02E+06	1.11E+06	914754	19641	4772	500	500	500	500	500	500	500	500	500	500	12.47446646	8.965784285	14.20785321	19.96013772	20.08212825	19.80302429	14.26158076	12.22037833	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met303	13.05627706	0.042150917	2.044540336	-0.505773027	-0.102047774	-0.909665007	-0.920334869	-0.949746451	19.94843009	11.88270132	11.81591446	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	10.11919373	1.971345803	0.085404848	1	0	1	2	S6	5.699791877	red	-1.418631617	-1.255579027	-1.266897303	0.22784121	0.291802097	0.450293525	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	-0.937350513	-0.944790729	-0.967098111
24743	1	41	9577	32.142998	125.962814	232	" Pentasulfide, dimethyl"	C2H6S5	877	881	88.90%	7330-31-6	 mainlib	48553	" Pentasulfide, dimethyl"	C2H6S5	877	881	88.90%	7330-31-6	 w9n11	153503	 Dimethyl tetrasulphide	C2H6S4	793	921	8.35%	5756-24-1	 w9n11	82179	met_485	500	500	500	554942	434669	762468	500	500	500	500	500	500	500	500	500	500	500	500	8.965784285	8.965784285	8.965784285	19.08197747	18.72955768	19.54031726	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	met485	15.65367965	0.015738588	1.812421579	-1.313702649	-0.907767027	-0.909665007	-0.920334869	-0.949746451	19.11728414	8.965784285	8.965784285	8.965784285	8.965784285	8.965784285	1	1	1	1	1	5	8.965784285	2.132248951	0.048467697	1	0	1	2	C2H6S5	3.918825929	red	0.622240616	0.805276513	0.851931283	0.732075985	0.589909155	0.433415791	-0.929047357	-0.899620229	-0.894633495	-0.952450498	-0.89416719	-0.91438692	-0.912222436	-0.902007961	-0.914764625	0.79029181	0.522423028	0.798940104
