OrdreTS	Num	Molecule	Smiles	TS	MF	CAS	M0_Area	M2_polarity	M3_asymmetry	Hb_acc2	Hb_don2	ST(mN/m)
18-Val.	18	2,2,3-trimethylpentane	CC(C)(C)C(C)CC	20,2	C8H18	564-02-3	178,6684000000	10,9046000000	-0,3730000000	0,0000000000	0,0000000000	20,2
23-Val.	23	2-methyloctane	CCCCCCC(C)C	21,4	C9H20	3221-61-2	215,0100000000	11,2867000000	-0,0088000000	0,0000000000	0,0000000000	21,4
30-Val.	30	Propylcyclopentane	CCCC1CCCC1	24,4	C8H16	2040-96-2	177,8266825689	8,5952452920	-0,1029570917	0,0000000000	0,0000000000	24,4
38-Val.	38	Butylcyclohexane	C(CCCC1)(C1)CCCC	26,5	C10H20	1678-93-9	211,4124723068	9,6433087204	-0,0421557748	0,0000000000	0,0000000000	26,5
59-Val.	59	p-diethylbenzene	CCC1=CC=C(CC)C=C1	28,5	C10H14	105-05-5	198,8056000000	25,2903000000	1,8846000000	0,0000000000	0,0000000000	28,5
63-Val.	63	tert-butylbenzene	CC(C1=CC=CC=C1)(C)C	27,6	C10H14	98-06-6	188,4111000000	26,5197000000	0,4414000000	0,0000000000	0,0000000000	27,6
80-Val.	80	1-hexanol	CCCCCCO	25,9	C6H14O	111-27-3	169,1712093951	49,0815470167	17,6010869165	3,7120060831	1,9965753964	25,9
81-Val.	81	4-Methyl-2-pentanol	C(C(C)C)C(C)O	22,6	C6H14O	108-11-2	162,2991035367	46,9809516189	17,4416701648	3,5120418655	1,7849262973	22,6
100-Val.	100	Trimethylene glycol	OCCCO	45,2	C3H8O2	504-63-2	116,9545668810	77,1630914120	28,7799992348	6,1831205583	3,2464021248	45,2
103-Val.	103	2-Ethoxyethanol	C(C)OCCO	28,6	C4H10O2	110-80-5	141,8493187503	63,7664794811	34,9558646806	5,8664398762	1,6865066428	28,6
110-Val.	110	Diethylene glycol monobutyl ether	C(C)CCOCCOCCO	29,7	C8H18O3	112-34-5	233,0790792903	80,6807132615	57,6739054852	7,6559505997	1,0423834277	29,7
125-Val.	125	Dihexyl ether	O(CCCCCC)CCCCCC	25,4	C12H26O	112-58-3	291,6872716011	32,0357007410	21,8147415486	2,6619460895	0,0000000000	25,4
141-Val.	141	Diethylene glycol diethyl ether	CCOCCOCCOCC	26,8	C8H18O3	112-36-7	238,4490228101	75,1090141195	70,5739711476	7,9148176921	0,0000000000	26,8
152-Val.	152	Benzaldehyde	C1=CC=CC=C1C=O	38,0	C7H6O	100-52-7	145,5535000000	48,3302000000	20,5645000000	2,5584000000	0,0038000000	38,0
160-Val.	160	2,6-Dimethyl-4-heptanone	C(C(C)C)C(=O)CC(C)C	24,1	C9H18O	108-83-8	212,3829052199	42,7506079899	28,9232260950	3,1944255173	0,0000000000	24,1
173-Val.	173	isovaleric acid	CC(C)CC(O)=O	25,0	C5H10O2	503-74-2	148,1218384818	65,0231325628	-1,5653461458	2,7919663663	3,0933951163	25,0
193-Val.	193	isopropyl acetate	CC(OC(C)C)=O	21,8	C5H10O2	108-21-4	152,9545642752	48,1315464752	32,2145846672	3,1009846128	0,0000050960	21,8
206-Val.	206	Methyl isobutyrate	O=C(OC)C(C)C	23,2	C5H10O2	547-63-7	151,7652643997	46,0760847766	30,1467750384	2,8935503943	0,0000000726	23,2
223-Val.	223	3-methylbutanoic acid propyl ester	CC(C)CC(OCCC)=O	23,8	C8H16O2	557-00-6	208,3381435796	45,8366201611	31,4914505670	2,8354370143	0,0000000000	23,8
231-Val.	231	Methyl decanoate	O=C(OC)CCCCCCCCC	28,0	C11H22O2	110-42-9	274,5962000000	53,3406000000	30,6228000000	3,1381000000	0,0000000000	28,0
237-Val.	237	Methyl acetoacetate	O=C(OC)CC(=O)C	32,6	C5H8O3	105-45-3	157,3541732781	80,0916445361	39,7126345191	4,6174973982	0,1304566475	32,6
241-Val.	241	Dibutylmaleate	O=C(OCCCC)C=CC(=O)OCCCC	30,3	C12H20O4	105-76-0	301,2169614158	82,9177391773	39,6505270970	4,1736226240	0,2512907608	30,3
248-Val.	248	Ethyl benzoate	O=C(OCC)C1=CC=CC=C1	34,6	C9H10O2	93-89-0	195,7155989049	50,7040390163	20,8550857278	2,1939884663	0,0000701977	34,6
254-Val.	254	1,1,1,3,3,3-hexamethyldisiloxane	C[Si](C)(C)O[Si](C)(C)C	15,4	C6H18OSi2	107-46-0	227,6069283904	30,2052366580	7,5867893676	0,8820415764	0,0000000000	15,4
259-Val.	259	Decamethylcyclopentasiloxane	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1	18,2	C10H30O5Si5	541-02-6	384,2257956374	59,0912655048	16,0165312917	1,6097819780	0,0000000000	18,2