0259_rtdata.tsv

id	name	formula	rt	pubchem.cid	pubchem.smiles.isomeric	pubchem.smiles.canonical	pubchem.inchi	pubchem.inchikey	id.chebi	id.hmdb	id.hmdb	id.lipidmaps	id.kegg
0259_00004	Deoxycholic acid	C24H40O4	5.441	222528	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	KXGVEGMKQFWNSR-LLQZFEROSA-N					
0259_00008	Allocholic Acid	C24H40O5	4.670	160636	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	BHQCQFFYRZLCQQ-PGHAKIONSA-N					
0259_00010	7-Hydroxy-3-oxo-Cholest-4-en-26-oic Acid	C27H42O4	5.720	3081085	C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C	InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1	SATGKQGFUDXGAX-MYWFJNCASA-N					
0259_00011	Sodium glycochenodeoxycholate	C26H43NO5	4.769	12544	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1	GHCZAUBVMUEKKP-GYPHWSFCSA-N					
0259_00013	Cortisone	C21H28O5	3.878	222786	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1	MFYSYFVPBJMHGN-ZPOLXVRWSA-N					
0259_00018	β-Muricholic Acid	C24H40O5	4.419	5283853	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1	DKPMWHFRUGMUKF-CRKPLTDNSA-N					
0259_00029	Chenodeoxycholic acid	C24H40O4	5.339	10133	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1	RUDATBOHQWOJDD-BSWAIDMHSA-N					
0259_00033	Cholic acid	C24H40O5	4.716	221493	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	BHQCQFFYRZLCQQ-OELDTZBJSA-N					
0259_00041	3-Oxo-5β-cholanoic Acid	C24H38O3	6.259	5283906	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1	KIQFUORWRVZTHT-OPTMKGCMSA-N					
0259_00042	Nutriacholic Acid	C24H38O4	5.013	444262	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C	InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1	DXOCDBGWDZAYRQ-AURDAFMXSA-N					
0259_00043	Hyodeoxycholic acid	C24H40O4	4.783	5283820	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1	DGABKXLVXPYZII-SIBKNCMHSA-N					
0259_00044	Dehydrocholic acid	C24H34O5	4.324	6674	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C	InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1	OHXPGWPVLFPUSM-KLRNGDHRSA-N					
0259_00045	α-Muricholic Acid	C24H40O5	4.340	5283852	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1	DKPMWHFRUGMUKF-GDYCBZMLSA-N					
0259_00046	Glycolithocholic Acid sodium salt	C26H43NO4	5.488	115245	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1	XBSQTYHEGZTYJE-OETIFKLTSA-N					
0259_00047	Glycoursodeoxycholic acid	C26H43NO5	4.307	12310288	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1	GHCZAUBVMUEKKP-XROMFQGDSA-N					
0259_00048	Glycocholic acid hydrate	C26H43NO6	4.291	10140	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1	RFDAIACWWDREDC-FRVQLJSFSA-N					
0259_00050	Corticosterone	C21H30O4	4.245	5753	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O	InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1	OMFXVFTZEKFJBZ-HJTSIMOOSA-N					
0259_00051	Lithocholic acid	C24H40O3	6.165	9903	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1	SMEROWZSTRWXGI-HVATVPOCSA-N					
0259_00052	Nor-Desoxycholic Acid	C23H38O4	5.098	193905	C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1	PLRQOCVIINWCFA-AHFDLSHQSA-N					
0259_00053	Murideoxycholic Acid	C24H40O4	4.622	5283821	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1	DGABKXLVXPYZII-PLYQRAMGSA-N					
0259_00055	(3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-12-OXOCHOLAN-24-OIC ACID	C24H38O5	4.426	94235	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C	InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1	MIHNUBCEFJLAGN-DMMBONCOSA-N					
0259_00056	Hyocholic acid	C24H40O5	4.540	92805	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1	DKPMWHFRUGMUKF-KWXDGCAGSA-N					
0259_00059	Taurodeoxycholic Acid (sodium salt)	C26H45NO6S	4.475	2733768	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1	AWDRATDZQPNJFN-VAYUFCLWSA-N					
0259_00060	Tauro-β-muricholic Acid (sodium salt)	C26H45NO7S	3.655	21124703	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1	XSOLDPYUICCHJX-UZUDEGBHSA-N					
0259_00065	trans-2-Dodecenoyl-L-carnitine	C19H35NO4	4.833	88861956	CCCCCCCCC/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	CCCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	InChI=1/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h13-14,17H,5-12,15-16H2,1-4H3	OWRLUKFWNGLGIE-UHFFFAOYNA-N					
0259_00066	Lauroyl-L-carnitine	C19H37NO4	4.932	169381	CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3	FUJLYHJROOYKRA-UHFFFAOYSA-N					
0259_00067	Ursodeoxycholic acid	C24H40O4	4.784	31401	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1	RUDATBOHQWOJDD-UZVSRGJWSA-N					
0259_00069	Ursocholic Acid	C24H40O5	4.128	122340	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1	BHQCQFFYRZLCQQ-UTLSPDKDSA-N					
0259_00070	Sodium tauroursodeoxycholate	C26H45NO6S	3.964	9848818	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1	BHTRKEVKTKCXOH-LBSADWJPSA-N					
0259_00072	Tauro-α-muricholic acid sodium salt	C26H45NO7S	3.619	168408	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1	XSOLDPYUICCHJX-QQXJNSDFSA-N					
0259_00077	[(3R)-3-Hydroxydodecanoyl]-L-carnitine	C19H37NO5	4.440	136212429	CCCCCCCCC[C@H](CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O	CCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O							
0259_00079	Palmitoyl-L-carnitine	C23H45NO4	5.802	11953816	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3	XOMRRQXKHMYMOC-UHFFFAOYSA-N					
0259_00081	[(3R)-3-Hydroxyhexadecanoyl]-L-carnitine	C23H45NO5	5.392	131801510	CCCCCCCCCCCCC[C@H](CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O	CCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O	InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3	XKAZIAFZAQAHHG-UHFFFAOYSA-N					
0259_00083	Glycohyodeoxycholic Acid	C26H43NO5	4.276	114611	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1	SPOIYSFQOFYOFZ-BRDORRHWSA-N					
0259_00084	Sodium taurochenodeoxycholate	C26H45NO6S	4.358	387316	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1	BHTRKEVKTKCXOH-BJLOMENOSA-N					
0259_00089	trans-2-Octenoyl-L-carnitine	C15H27NO4	3.766	131801515	CCCCC/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+	LOSHAHDSFZXVCT-MDZDMXLPSA-N					
0259_00090	Octanoyl-L-carnitine	C15H29NO4	3.897	11953814	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3	CXTATJFJDMJMIY-UHFFFAOYSA-N					
0259_00096	Glycodeoxycholic acid sodium salt	C26H43NO5	4.881	3035026	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1	WVULKSPCQVQLCU-BUXLTGKBSA-N					
0259_00098	Myristoleic acid	C14H26O2	6.806	5281119	CCCC/C=C\CCCCCCCC(=O)O	CCCCC=CCCCCCCCC(=O)O	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-	YWWVWXASSLXJHU-WAYWQWQTSA-N					
0259_00100	2-Hydroxytetradecanoic acid	C14H28O3	6.216	1563	NA	CCCCCCCCCCCCC(C(=O)O)O	InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)	JYZJYKOZGGEXSX-UHFFFAOYSA-N					
0259_00103	2-Hydroxyhexadecanoic acid	C16H32O3	6.773	92836	NA	CCCCCCCCCCCCCCC(C(=O)O)O	InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)	JGHSBPIZNUXPLA-UHFFFAOYNA-N					
0259_00104	Isostearic acid	C18H36O2	7.594	21859	NA	CC(C)CCCCCCCCCCCCCCC(=O)O	InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)	XDOFQFKRPWOURC-UHFFFAOYSA-N					
0259_00107	all-cis-4,7,10,13,16-Docosapentaenoic acid	C22H34O2	6.970	6441454	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O	InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)	AVKOENOBFIYBSA-WMPRHZDHSA-					
0259_00128	cis-5,8,11,14,17-Eicosapentaenoic acid	C20H30O2	6.579	446284	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-	JAZBEHYOTPTENJ-JLNKQSITSA-N					
0259_00148	10-Undecenoic acid	C11H20O2	4.261	5634	NA	C=CCCCCCCCCC(=O)O	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)	FRPZMMHWLSIFAZ-UHFFFAOYSA-N					
0259_00150	Traumatic acid	C12H20O4	4.261	5283028	C(CCCCC(=O)O)CCC/C=C/C(=O)O	C(CCCCC(=O)O)CCCC=CC(=O)O	InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+	MAZWDMBCPDUFDJ-VQHVLOKHSA-N					
0259_00154	Arachidonic acid	C20H32O2	6.837	444899	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-	YZXBAPSDXZZRGB-DOFZRALJSA-N					
0259_00155	5(Z),8(Z),11(Z)-Eicosatrienoic Acid	C20H34O2	7.116	5312531	CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O	CCCCCCCCC=CCC=CCC=CCCCC(=O)O	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-	UNSRRHDPHVZAHH-YOILPLPUSA-N					
0259_00156	Docosahexaenoic Acid	C22H32O2	6.738	445580	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	MBMBGCFOFBJSGT-KUBAVDMBSA-N					
0259_00161	10-HAD	C10H18O3	3.756	5312738	C(CCC/C=C/C(=O)O)CCCO	C(CCCC=CC(=O)O)CCCO	InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+	QHBZHVUGQROELI-SOFGYWHQSA-N					
0259_00162	10-Hydroxydecanoic acid	C10H20O3	3.870	74300	NA	C(CCCCC(=O)O)CCCCO	InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)	YJCJVMMDTBEITC-UHFFFAOYSA-N					
0259_00165	Linoleic acid	C18H32O2	6.725	5280450	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)O	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-	OYHQOLUKZRVURQ-HZJYTTRNSA-N					
0259_00176	Stearidonic acid	C18H28O2	6.408	5312508	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O	CCC=CCC=CCC=CCC=CCCCCC(=O)O	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-	JIWBIWFOSCKQMA-LTKCOYKYSA-N					
0259_00179	13Z,16Z-docosadienoic acid	C22H40O2	7.671	5312554	CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCCCCCC(=O)O	InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-	HVGRZDASOHMCSK-HZJYTTRNSA-N					
0259_00190	cis-7,10,13,16-Docosatetraenoic acid	C22H36O2	7.111	5497181	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O	InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-	TWSWSIQAPQLDBP-DOFZRALJSA-N					
0259_00191	Docosatrienoic Acid	C22H38O2	7.340	5312557	CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O	CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O	InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)	WBBQTNCISCKUMU-UHFFFAOYSA-N					
0259_00195	INOSINE MONOPHOSPHATE	C10H13N4O8P	0.783			O=C1NC=NC2=C1N=CN2C3OC(COP(=O)(O)O)C(O)C3O	InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	GRSZFWQUAKGDAV-KQYNXXCUSA-N					
0259_00199	TRYPTOPHAN	C11H12N2O2	2.408			O=C(O)C(N)CC1=CNC=2C=CC=CC21	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	QIVBCDIJIAJPQS-VIFPVBQESA-N					
0259_00201	METHYLTHIOADENOSINE	C11H15N5O3S	2.358			OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	WUUGFSXJNOTRMR-IOSLPCCCSA-N					
0259_00202	N-ACETYLNEURAMINATE	C11H19NO9	0.635			O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1	SQVRNKJHWKZAKO-PFQGKNLYSA-N					
0259_00203	N-ACETYLTRYPTOPHAN	C13H14N2O3	3.310			O=C(O)C(NC(=O)C)CC1=CNC=2C=CC=CC21	InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1	DZTHIGRZJZPRDV-LBPRGKRZSA-N					
0259_00204	FOLATE	C19H19N7O6	2.489			O=C1N=C(N)NC2=NC=C(N=C12)CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1	OVBPIULPVIDEAO-LBPRGKRZSA-N					
0259_00211	TAURINE	C2H7NO3S	0.619			O=S(=O)(O)CCN	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	XOAAWQZATWQOTB-UHFFFAOYSA-N					
0259_00226	URACIL	C4H4N2O2	0.685			O=C1C=CNC(=O)N1	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)	ISAKRJDGNUQOIC-UHFFFAOYSA-N					
0259_00230	SUCCINATE	C4H6O4	0.865			O=C(O)CCC(=O)O	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)	KDYFGRWQOYBRFD-UHFFFAOYSA-N					
0259_00251	URATE	C5H4N4O3	0.668			O=C1NC(=O)C=2NC(=O)NC2N1	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	LEHOTFFKMJEONL-UHFFFAOYSA-N					
0259_00255	DIHYDROOROTATE	C5H6N2O4	0.685			O=C1NC(=O)CC(N1)C(=O)O	InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)	UFIVEPVSAGBUSI-UHFFFAOYNA-N					
0259_00261	GLUCONATE	C6H12O7	0.619			O=C(O)C(O)C(O)C(O)C(O)CO	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1	RGHNJXZEOKUKBD-SQOUGZDYSA-N					
0259_00264	GLUCOSE 6-PHOSPHATE	C6H13O9P	0.668			O=P(O)(O)OCC1OC(O)C(O)C(O)C1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1	NBSCHQHZLSJFNQ-GASJEMHNSA-N					
0259_00283	URIDINE MONOPHOSPHATE	C9H13N2O9P	0.668			O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2O	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	DJJCXFVJDGTHFX-XVFCMESISA-N					
0259_00285	DEOXYCYTIDINE MONOPHOSPHATE	C9H14N3O7P	0.635			O=C1N=C(N)C=CN1C2OC(COP(=O)(O)O)C(O)C2	InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	NCMVOABPESMRCP-SHYZEUOFSA-N					
0259_00286	CARNOSINE	C9H14N4O3	0.553			O=C(O)C(NC(=O)CCN)CC1=CN=CN1	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1	CQOVPNPJLQNMDC-ZETCQYMHSA-N					
0259_00290	XANTHOSINE	C10H12N4O6	0.835			OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1	UBORTCNDUKBEOP-UUOKFMHZSA-N					
0259_00292	DEOXYGUANOSINE-MONOPHOSPHATE	C10H14N5O7P	0.655			O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)(O)O)C(O)C3)N	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	LTFMZDNNPPEQNG-KVQBGUIXSA-N					
0259_00293	ADENOSINE-MONOPHOSPHATE	C10H14N5O7P	0.655			O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	UDMBCSSLTHHNCD-KQYNXXCUSA-N					
0259_00297	TRYPTOPHAN	C11H12N2O2	2.411			O=C(O)C(N)CC1=CNC=2C=CC=CC21	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1	QIVBCDIJIAJPQS-SECBINFHSA-N					
0259_00300	TREHALOSE	C12H22O11	0.622			OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	HDTRYLNUVZCQOY-LIZSDCNHSA-N					
0259_00301	CITICOLINE	C14H26N4O11P2	0.605			O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)C(O)C2O	InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1	RZZPDXZPRHQOCG-OJAKKHQRSA-N					
0259_00303	THYROTROPIN RELEASING HORMONE	C16H22N6O4	0.671			O=C(N)C1N(C(=O)C(NC(=O)C2NC(=O)CC2)CC3=CN=CN3)CCC1	InChI=1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)	XNSAINXGIQZQOO-UHFFFAOYNA-N					
0259_00304	DTDP-D-GLUCOSE	C16H26N2O16P2	0.802			O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2	InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1	YSYKRGRSMLTJNL-KFQCIAAJSA-N					
0259_00320	CYSTEATE	C3H7NO5S	0.622			O=C(O)C(N)CS(=O)(=O)O	InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)	XVOYSCVBGLVSOL-UHFFFAOYNA-N					
0259_00330	BETAINE	C5H11NO2	0.720			O=C([O-])C[N+](C)(C)C	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3	KWIUHFFTVRNATP-UHFFFAOYSA-N					
0259_00331	NORVALINE	C5H11NO2	0.720			O=C(O)C(N)CCC	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1	SNDPXSYFESPGGJ-SCSAIBSYSA-N					
0259_00336	OXOPROLINE	C5H7NO3	0.819			O=C(O)C1NC(=O)CC1	InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)	ODHCTXKNWHHXJC-UHFFFAOYNA-N					
0259_00337	PYROGLUTAMATE	C5H7NO3	0.819			O=C(O)C1NC(=O)CC1	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1	ODHCTXKNWHHXJC-VKHMYHEASA-N					
0259_00341	N-ACETYLASPARAGINE	C6H10N2O4	0.671			O=C(O)C(NC(=O)C)CC(=O)N	InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1	HXFOXFJUNFFYMO-BYPYZUCNSA-N					
0259_00343	GLUCURONATE	C6H10O7	0.605			O=C(O)C1OC(O)C(O)C(O)C1O	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1	AEMOLEFTQBMNLQ-WAXACMCWSA-N					
0259_00346	4-ACETAMIDOBUTANOATE	C6H11NO3	0.901			O=C(O)CCCNC(=O)C	InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)	UZTFMUBKZQVKLK-UHFFFAOYSA-N					
0259_00359	GLUCOSAMINE 6-PHOSPHATE	C6H14NO8P	0.605			O=P(O)(O)OCC1OC(O)C(N)C(O)C1O	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1	XHMJOUIAFHJHBW-UKFBFLRUSA-N					
0259_00371	THEOPHYLLINE	C7H8N4O2	2.328			O=C1C=2NC=NC2N(C(=O)N1C)C	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	ZFXYFBGIUFBOJW-UHFFFAOYSA-N					
0259_00372	PARAXANTHINE	C7H8N4O2	2.328			O=C1NC=2N=CN(C2C(=O)N1C)C	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)	QUNWUDVFRNGTCO-UHFFFAOYSA-N					
0259_00373	3-DEHYDROSHIKIMATE	C7H8O5	0.688			O=C(O)C1=CC(=O)C(O)C(O)C1	InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)	SLWWJZMPHJJOPH-UHFFFAOYNA-N					
0259_00378	HOMOCYSTINE	C8H16N2O4S2	0.638			O=C(O)C(N)CCSSCCC(N)C(=O)O	InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)	ZTVZLYBCZNMWCF-UHFFFAOYNA-N					
0259_00380	4-PYRIDOXATE	C8H9NO4	0.852			O=C(O)C1=C(O)C(=NC=C1CO)C	InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)	HXACOUQIXZGNBF-UHFFFAOYSA-N					
0259_00383	CYTIDINE MONOPHOSPHATE	C9H14N3O8P	0.622			O=C1N=C(N)C=CN1C2OC(COP(=O)(O)O)C(O)C2O	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	IERHLVCPSMICTF-XVFCMESISA-N					
0259_00388	XANTHOSINE-MONOPHOSPHATE	C10H13N4O9P	0.797			O=C1NC(=O)C=2N=CN(C2N1)C3OC(COP(=O)(O)O)C(O)C3O	InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)	DCTLYFZHFGENCW-UHFFFAOYNA-N					
0259_00390	DEOXYGUANOSINE	C10H13N5O4	0.846			O=C1NC(=NC2=C1N=CN2C3OC(CO)C(O)C3)N	InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1	YKBGVTZYEHREMT-KVQBGUIXSA-N					
0259_00392	THYMIDINE-MONOPHOSPHATE	C10H15N2O8P	0.829			O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)O)C(O)C2	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	GYOZYWVXFNDGLU-XLPZGREQSA-N					
0259_00401	S-ADENOSYLHOMOCYSTEINE	C14H20N6O5S	0.665			O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O	InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	ZJUKTBDSGOFHSH-WFMPWKQPSA-N					
0259_00403	URIDINE DIPHOSPHATE GLUCOSE	C15H24N2O17P2	0.813			O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m0/s1	HSCJRCZFDFQWRP-LPTOLDDLSA-N					
0259_00404	URIDINE DIPHOSPHATE GLUCOSE	C15H24N2O17P2	0.813			O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O	InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)	HSCJRCZFDFQWRP-UHFFFAOYNA-N					
0259_00405	URIDINE DIPHOSPHATEGALACTOSE	C15H24N2O17P2	0.813			O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1	HSCJRCZFDFQWRP-ABVWGUQPSA-N					
0259_00406	ADP-GLUCOSE	C16H25N5O15P2	0.665			O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O	InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1	WFPZSXYXPSUOPY-ROYWQJLOSA-N					
0259_00408	S-HEXYL-GLUTATHIONE	C16H29N3O6S	3.520			O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSCCCCCC	InChI=1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)	HXJDWCWJDCOHDG-UHFFFAOYNA-N					
0259_00409	RIBOFLAVIN	C17H20N4O6	2.782			O=C1N=C2C(=NC=3C=C(C(=CC3N2CC(O)C(O)C(O)CO)C)C)C(=O)N1	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1	AUNGANRZJHBGPY-SCRDCRAPSA-N					
0259_00410	URIDINE DIPHOSPHATE-N-ACETYLGALACTOSAMINE	C17H27N3O17P2	0.797			O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3NC(=O)C)C(O)C2O	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)	LFTYTUAZOPRMMI-UHFFFAOYNA-N					
0259_00411	URIDINE DIPHOSPHATE-N-ACETYLGLUCOSAMINE	C17H27N3O17P2	0.797			O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3NC(=O)C)C(O)C2O	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	LFTYTUAZOPRMMI-CFRASDGPSA-N					
0259_00444	5-AMINOLEVULINATE	C5H9NO3	0.879			O=C(O)CCC(=O)CN	InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)	ZGXJTSGNIOSYLO-UHFFFAOYSA-N					
0259_00445	N-ACETYLALANINE	C5H9NO3	0.879			O=C(O)C(NC(=O)C)C	InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1	KTHDTJVBEPMMGL-VKHMYHEASA-N					
0259_00451	GALACTOSE 1-PHOSPHATE	C6H13O9P	0.649			O=P(O)(O)OC1OC(CO)C(O)C(O)C1O	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1	HXXFSFRBOHSIMQ-FPRJBGLDSA-N					
0259_00452	MANNOSE 6-PHOSPHATE	C6H13O9P	0.649			O=P(O)(O)OCC1OC(O)C(O)C(O)C1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1	NBSCHQHZLSJFNQ-RWOPYEJCSA-N					
0259_00453	FRUCTOSE 6-PHOSPHATE	C6H13O9P	0.649			O=C(CO)C(O)C(O)C(O)COP(=O)(O)O	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1	GSXOAOHZAIYLCY-HSUXUTPPSA-N					
0259_00455	N-ACETYLMETHIONINE	C7H13NO3S	2.536			O=C(O)C(NC(=O)C)CCSC	InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)	XUYPXLNMDZIRQH-UHFFFAOYNA-N					
0259_00465	N-ALPHA-ACETYLLYSINE	C8H16N2O3	0.616			O=C(NC(C(=O)O)CCCCN)C	InChI=1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)	VEYYWZRYIYDQJM-UHFFFAOYNA-N					
0259_00466	N,N-DIMETHYLARGININE	C8H18N4O2	0.600			O=C(O)C(N)CCCN=C(N)N(C)C	InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)	YDGMGEXADBMOMJ-UHFFFAOYNA-N					
0259_00467	INDOXYL SULFATE	C8H7NO4S	2.749			O=S(=O)(O)OC1=CNC=2C=CC=CC12	InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)	BXFFHSIDQOFMLE-UHFFFAOYSA-N					
0259_00468	3-NITRO-L-TYROSINE	C9H10N2O5	1.798			O=C(O)C(N)CC1=CC=C(O)C(=C1)[N+](=O)[O-]	InChI=1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)	FBTSQILOGYXGMD-UHFFFAOYNA-N					
0259_00469	CYTIDINE 2',3'-CYCLIC PHOSPHATE	C9H12N3O7P	0.616			O=C1N=C(N)C=CN1C2OC(CO)C3OP(=O)(O)OC23	InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1	NMPZCCZXCOMSDQ-ZRTZXPPTSA-N					
0259_00477	AICAR	C9H15N4O8P	0.665			O=C(N)C=1N=CN(C1N)C2OC(COP(=O)(O)O)C(O)C2O	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	NOTGFIUVDGNKRI-UUOKFMHZSA-N					
0259_00568	INDOLE-3-ACETAMIDE	C10H10N2O	3.076			N=C(O)CC1=CNC=2C=CC=CC21	InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)	ZOAMBXDOGPRZLP-UHFFFAOYSA-N					
0259_00570	INDOLE-3-ETHANOL	C10H11NO	3.240			OCCC1=CNC=2C=CC=CC21	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2	MBBOMCVGYCRMEA-UHFFFAOYSA-N					
0259_00583	N-ACETYLPHENYLALANINE	C11H13NO3	3.240			O=C(O)C(NC(=O)C)CC=1C=CC=CC1	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1	CBQJSKKFNMDLON-JTQLQIEISA-N					
0259_00587	MELATONIN	C13H16N2O2	3.486			O=C(NCCC1=CNC=2C=CC(OC)=CC21)C	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	DRLFMBDRBRZALE-UHFFFAOYSA-N					
0259_00588	3,5-DIIODO-L-THYRONINE	C15H13I2NO4	3.519			O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1	InChI=1/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)	ZHSOTLOTTDYIIK-UHFFFAOYNA-N					
0259_00589	CORTISOL	C21H30O5	3.847			[H]C12CCC(O)(C(=O)CO)C2(C)CC(O)C3([H])C4(C(=CC(=O)CC4)CCC13[H])C	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1	JYGXADMDTFJGBT-CZFMHFDVSA-N					
0259_00590	PREGNENOLONE SULFATE	C21H32O5S	4.717			O=C(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	InChI=1/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)	DIJBBUIOWGGQOP-UHFFFAOYNA-N					
0259_00591	CORTISOL 21-ACETATE	C23H32O6	4.437			O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C	InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3	ALEXXDVDDISNDU-UHFFFAOYNA-N					
0259_00592	GLYCOCHENODEOXYCHOLATE	C26H43NO5	4.766			O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)	GHCZAUBVMUEKKP-UHFFFAOYNA-N					
0259_00593	GLYCOCHOLATE	C26H43NO6	4.290			[H]C12CCC(C(C)CCC(=O)NCC(=O)O)C2(C)C(O)CC3([H])C4(C)CCC(O)CC4CC(O)C13[H]	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1	RFDAIACWWDREDC-MZMBZMQMSA-N					
0259_00612	2-HYDROXY-4-(METHYLTHIO)BUTANOATE	C5H10O3S	2.354			O=C(O)C(O)CCSC	InChI=1/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)	ONFOSYPQQXJWGS-UHFFFAOYNA-N					
0259_00615	5-VALEROLACTONE	C5H8O2	2.338			O=C1OCCCC1	InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2	OZJPLYNZGCXSJM-UHFFFAOYSA-N					
0259_00624	THIOPURINE S-METHYLETHER	C6H6N4S	2.666			N1=CN=C(SC)C=2NC=NC12	InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)	UIJIQXGRFSPYQW-UHFFFAOYSA-N					
0259_00632	6-CARBOXYHEXANOATE	C7H12O4	2.764			O=C(O)CCCCCC(=O)O	InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)	WLJVNTCWHIRURA-UHFFFAOYSA-N					
0259_00633	BENZALDEHYDE	C7H6O	2.731			O=CC=1C=CC=CC1	InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H	HUMNYLRZRPPJDN-UHFFFAOYSA-N					
0259_00635	BENZOATE	C7H6O2	2.354			O=C(O)C=1C=CC=CC1	InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)	WPYMKLBDIGXBTP-UHFFFAOYSA-N					
0259_00636	4-HYDROXYBENZALDEHYDE	C7H6O2	2.354			O=CC1=CC=C(O)C=C1	InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H	RGHHSNMVTDWUBI-UHFFFAOYSA-N					
0259_00637	3-HYDROXYBENZALDEHYDE	C7H6O2	2.354			O=CC=1C=CC=C(O)C1	InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H	IAVREABSGIHHMO-UHFFFAOYSA-N					
0259_00639	2,3-DIHYDROXYBENZOATE	C7H6O4	1.993			O=C(O)C=1C=CC=C(O)C1O	InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)	GLDQAMYCGOIJDV-UHFFFAOYSA-N					
0259_00640	3,4-DIHYDROXYBENZOATE	C7H6O4	1.993			O=C(O)C1=CC=C(O)C(O)=C1	InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)	YQUVCSBJEUQKSH-UHFFFAOYSA-N					
0259_00652	MANDELATE	C8H8O3	2.731			O=C(O)C(O)C=1C=CC=CC1	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1	IWYDHOAUDWTVEP-ZETCQYMHSA-N					
0259_00660	CAFFEATE	C9H8O4	2.764			O=C(O)C=CC1=CC=C(O)C(O)=C1	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-	QAIPRVGONGVQAS-RQOWECAXSA-N					
0259_00661	3-(4-HYDROXYPHENYL)PYRUVATE	C9H8O4	2.764			O=C(O)C(=O)CC1=CC=C(O)C=C1	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)	KKADPXVIOXHVKN-UHFFFAOYSA-N					
0259_00662	3,5-DIIODO-L-TYROSINE	C9H9I2NO3	2.846			O=C(O)C(N)CC1=CC(I)=C(O)C(I)=C1	InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1	NYPYHUZRZVSYKL-ZETCQYMHSA-N					
0259_00665	BIOTIN	C10H16N2O3S	2.858			[H]C12NC(=O)NC2([H])C(SC1)CCCCC(=O)O	InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1	YBJHBAHKTGYVGT-ZKWXMUAHSA-N					
0259_00666	DETHIOBIOTIN	C10H18N2O3	3.055			O=C1NC(C)C(N1)CCCCCC(=O)O	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1	AUTOLBMXDDTRRT-JGVFFNPUSA-N					
0259_00667	SEBACATE	C10H18O4	3.793			O=C(O)CCCCCCCCC(=O)O	InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)	CXMXRPHRNRROMY-UHFFFAOYSA-N					
0259_00669	4-QUINOLINECARBOXYLATE	C10H7NO2	0.856			O=C(O)C=1C=CN=C2C=CC=CC21	InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)	VQMSRUREDGBWKT-UHFFFAOYSA-N					
0259_00670	INDOLEACETALDEHYDE	C10H9NO	2.710			O=CCC1=CNC=2C=CC=CC21	InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2	WHOOUMGHGSPMGR-UHFFFAOYSA-N					
0259_00671	5-HYDROXYINDOLEACETATE	C10H9NO3	2.645			O=C(O)CC1=CNC=2C=CC(O)=CC21	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)	DUUGKQCEGZLZNO-UHFFFAOYSA-N					
0259_00674	N-ACETYLSEROTONIN	C12H14N2O2	2.710			O=C(NCCC1=CNC=2C=CC(O)=CC21)C	InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)	MVAWJSIDNICKHF-UHFFFAOYSA-N					
0259_00699	ITACONATE	C5H6O4	1.578			O=C(O)C(=C)CC(=O)O	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)	LVHBHZANLOWSRM-UHFFFAOYSA-N					
0259_00700	2-METHYLMALEATE	C5H6O4	1.578			O=C(O)C=C(C(=O)O)C	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)	HNEGQIOMVPPMNR-UHFFFAOYSA-N					
0259_00702	METHYL ACETOACETATE	C5H8O3	0.610			O=C(OC)CC(=O)C	InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3	WRQNANDWMGAFTP-UHFFFAOYSA-N					
0259_00705	2-METHYLGLUTARATE	C6H10O4	2.398			O=C(O)CCC(C(=O)O)C	InChI=1/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)	AQYCMVICBNBXNA-UHFFFAOYNA-N					
0259_00707	MONOMETHYLGLUTARATE	C6H10O4	2.398			O=C(O)CCCC(=O)OC	InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)	IBMRTYCHDPMBFN-UHFFFAOYSA-N					
0259_00710	FRUCTOSE	C6H12O6	0.610			OCC1OC(O)(CO)C(O)C1O	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1	RFSUNEUAIZKAJO-ARQDHWQXSA-N					
0259_00711	SORBOSE	C6H12O6	0.610			OCC1(O)OCC(O)C(O)C1O	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1	LKDRXBCSQODPBY-BGPJRJDNSA-N					
0259_00712	MYOINOSITOL	C6H12O6	0.610			OC1C(O)C(O)C(O)C(O)C1O	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	CDAISMWEOUEBRE-GPIVLXJGSA-N					
0259_00713	MANNOSE	C6H12O6	0.610			OCC1OC(O)C(O)C(O)C1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1	WQZGKKKJIJFFOK-QTVWNMPRSA-N					
0259_00714	GALACTOSE	C6H12O6	0.610			OCC1OC(O)C(O)C(O)C1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1	WQZGKKKJIJFFOK-PHYPRBDBSA-N					
0259_00715	ALPHA-D-GLUCOSE	C6H12O6	0.610			OCC1OC(O)C(O)C(O)C1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1	WQZGKKKJIJFFOK-DVKNGEFBSA-N					
0259_00716	ALLOSE	C6H12O6	0.610			[H]C1(O)C(O)OC([H])(CO)C([H])(O)C1([H])O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1	WQZGKKKJIJFFOK-HOWGCPQDSA-N					
0259_00717	TAGATOSE	C6H12O6	0.610			O=C(CO)C(O)C(O)C(O)CO	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1	BJHIKXHVCXFQLS-PQLUHFTBSA-N					
0259_00718	PSICOSE	C6H12O6	0.610			OCC1(O)OCC(O)C(O)C1O	InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2	LKDRXBCSQODPBY-UHFFFAOYNA-N					
0259_00727	2,5-DIHYDROXYBENZOATE	C7H6O4	2.645			O=C(O)C1=CC(O)=CC=C1O	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)	WXTMDXOMEHJXQO-UHFFFAOYSA-N					
0259_00734	SUBERATE	C8H14O4	3.137			O=C(O)CCCCCCC(=O)O	InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)	TYFQFVWCELRYAO-UHFFFAOYSA-N					
0259_00735	N-ACETYLLEUCINE	C8H15NO3	3.088			O=C(NC(C(=O)O)CC(C)C)C	InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1	WXNXCEHXYPACJF-ZETCQYMHSA-N					
0259_00737	PHENYL ACETATE	C8H8O2	2.398			O=C(OC=1C=CC=CC1)C	InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3	IPBVNPXQWQGGJP-UHFFFAOYSA-N					
0259_00738	PHENYLACETATE	C8H8O2	2.398			O=C(O)CC=1C=CC=CC1	InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)	WLJVXDMOQOGPHL-UHFFFAOYSA-N					
0259_00742	HOMOGENTISATE	C8H8O4	1.512			O=C(O)CC1=CC(O)=CC=C1O	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)	IGMNYECMUMZDDF-UHFFFAOYSA-N					
0259_00744	HOMOVANILLATE	C9H10O4	2.398			O=C(O)CC1=CC=C(O)C(OC)=C1	InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)	QRMZSPFSDQBLIX-UHFFFAOYSA-N					
0259_00745	HYDROXYPHENYLLACTATE	C9H10O4	2.398			O=C(O)C(O)CC1=CC=C(O)C=C1	InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)	JVGVDSSUAVXRDY-UHFFFAOYNA-N					
0259_00746	3-METHOXY-4-HYDROXYMANDELATE	C9H10O5	1.332			O=C(O)C(O)C1=CC=C(O)C(OC)=C1	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1	CGQCWMIAEPEHNQ-QMMMGPOBSA-N					
0259_00748	AZELATE	C9H16O4	3.465			O=C(O)CCCCCCCC(=O)O	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)	BDJRBEYXGGNYIS-UHFFFAOYSA-N					
0259_00752	2-UNDECANONE	C11H22O	4.479			O=C(C)CCCCCCCCC	InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3	KYWIYKKSMDLRDC-UHFFFAOYSA-N					
0259_00753	1-HYDROXY-2-NAPHTHOATE	C11H8O3	4.839			O=C(O)C=1C=CC=2C=CC=CC2C1O	InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)	SJJCQDRGABAVBB-UHFFFAOYSA-N					
0259_00755	OMEGA-HYDROXYDODECANOATE	C12H24O3	4.479			O=C(O)CCCCCCCCCCCO	InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)	ZDHCZVWCTKTBRY-UHFFFAOYSA-N					
0259_00759	LIOTHYRONINE	C15H12I3NO4	3.921			O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1	InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1	AUYYCJSJGJYCDS-LBPRGKRZSA-N					
0259_00765	ROSMARINATE	C18H16O8	3.396			O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1	DOUMFZQKYFQNTF-WUTVXBCWSA-N					
0259_00779	CORTEXOLONE	C21H30O4	4.249			[H]C12CCC3(C)C(O)(C(=O)CO)CCC3([H])C2([H])CCC4=CC(=O)CCC41C	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1	WHBHBVVOGNECLV-HMGFGKNBSA-N					
0259_00780	CORTICOSTERONE	C21H30O4	4.249			O=C1C=C2CCC3C4CCC(C(=O)CO)C4(C)CC(O)C3C2(C)CC1	InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3	OMFXVFTZEKFJBZ-UHFFFAOYNA-N					
0259_00787	LITHOCHOLATE	C24H40O3	6.168			[H]C12CCC(C(C)CCC(=O)O)C2(C)CCC3([H])C4(C)CCC(O)CC4CCC13[H]	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1	SMEROWZSTRWXGI-YPLGJCPNSA-N					
0259_00794	LITHOCHOLYLTAURINE	C26H45NO5S	5.004			O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19-,20?,21?,22?,23?,25+,26-/m1/s1	QBYUNVOYXHFVKC-LVMSMGIASA-N					
0259_00803	PROTOPORPHYRIN	C34H34N4O4	7.728			O=C(O)CCC=1C=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)O)C(C=C)=C4C)C(C=C)=C3C)C1C	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-	KSFOVUSSGSKXFI-UJJXFSCMSA-N					
0259_00825	4-COUMARATE	C9H8O3	3.100			O=C(O)C=CC1=CC=C(O)C=C1	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+	NGSWKAQJJWESNS-ZZXKWVIFSA-N					
0259_00828	L-α-Hydroxyglutaric acid disodium salt	C5H8O5	0.790	439939	C(CC(=O)O)[C@@H](C(=O)O)O	C(CC(=O)O)C(C(=O)O)O	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1	HWXBTNAVRSUOJR-VKHMYHEASA-N					
0259_00830	2-Hydroxyphenylacetic acid	C8H8O3	3.071	11970	NA	C1=CC=C(C(=C1)CC(=O)O)O	InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	CCVYRRGZDBSHFU-UHFFFAOYSA-N					
0259_00831	N-(2-Methylbutyryl)glycine	C7H13NO3	2.497	193872	NA	CCC(C)C(=O)NCC(=O)O	InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)	HOACIBQKYRHBOW-UHFFFAOYSA-N					
0259_00834	(E)-2-Octenedioic Acid	C8H12O4	3.022	6079438	C(CCC(=O)O)C/C=C/C(=O)O	C(CCC(=O)O)CC=CC(=O)O	InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+	BNTPVRGYUHJFHN-HWKANZROSA-N					
0259_00835	2-Isopropylmalic acid	C7H12O5	2.661	77	NA	CC(C)C(CC(=O)O)(C(=O)O)O	InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)	BITYXLXUCSKTJS-UHFFFAOYSA-N					
0259_00836	Indole-3-butyric acid	C12H13NO2	4.153	8617	NA	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)	JTEDVYBZBROSJT-UHFFFAOYSA-N					
0259_00843	α-Ketoglutaric acid	C5H6O5	0.753	51	NA	C(CC(=O)O)C(=O)C(=O)O	InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)	KPGXRSRHYNQIFN-UHFFFAOYSA-N					
0259_00845	3-Hydroxy-3-methylglutaric acid	C6H10O5	0.885	1662	NA	CC(CC(=O)O)(CC(=O)O)O	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)	NPOAOTPXWNWTSH-UHFFFAOYSA-N					
0259_00846	3-Hydroxymandelic acid	C8H8O4	1.640	86957	NA	C1=CC(=CC(=C1)O)C(C(=O)O)O	InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)	OLSDAJRAVOVKLG-UHFFFAOYSA-N					
0259_00847	Tricarballylic acid	C6H8O6	0.852	14925	NA	C(C(CC(=O)O)C(=O)O)C(=O)O	InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	KQTIIICEAUMSDG-UHFFFAOYSA-N					
0259_00848	β-(m-Hydroxyphenyl)hydracrylic Acid	C9H10O4	2.476	102959	NA	C1=CC(=CC(=C1)O)C(CC(=O)O)O	InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)	KHTAGVZHYUZYMF-UHFFFAOYSA-N					
0259_00849	Indole-3-propionic acid	C11H11NO2	3.920	3744	NA	C1=CC=C2C(=C1)C(=CN2)CCC(=O)O	InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)	GOLXRNDWAUTYKT-UHFFFAOYSA-N					
0259_00850	DL-Vanillactic acid lithium salt hydrate	C10H12O5	2.624	160637		COC1=C(C=CC(=C1)CC(C(=O)O)O)O	InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)	SVYIZYRTOYHQRE-UHFFFAOYSA-N					
0259_00853	3-Methylglutaric acid	C6H10O4	2.346	12284	NA	CC(CC(=O)O)CC(=O)O	InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)	XJMMNTGIMDZPMU-UHFFFAOYSA-N					
0259_00854	3-Hydroxyglutaric acid	C5H8O5	0.772	181976	NA	C(C(CC(=O)O)O)C(=O)O	InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)	ZQHYXNSQOIDNTL-UHFFFAOYSA-N					
0259_00857	3-Methyladipic acid	C7H12O4	2.773	12292	NA	CC(CCC(=O)O)CC(=O)O	InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)	SYEOWUNSTUDKGM-UHFFFAOYSA-N					
0259_00858	3-Propylmalic acid	C7H12O5	2.658	4632710	NA	CCCC(C(C(=O)O)O)C(=O)O	InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)	LOLHYFQEDPGSHZ-UHFFFAOYSA-N					
0259_00859	3-Hydroxysuberic Acid	C8H14O5	2.380	22328017	NA	C(CCC(=O)O)CC(CC(=O)O)O	InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)	ARJZZFJXSNJKGR-UHFFFAOYSA-N					
0259_00860	DL-4-Hydroxy-3-methoxymandelic acid	C9H10O5	1.329	1245	NA	COC1=C(C=CC(=C1)C(C(=O)O)O)O	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)	CGQCWMIAEPEHNQ-UHFFFAOYSA-N					
0259_00861	3-Hydroxy Sebacic Acid	C10H18O5	3.068	3017884	NA	C(CCCC(=O)O)CCC(CC(=O)O)O	InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)	OQYZCCKCJQWHIE-UHFFFAOYSA-N					
0259_00865	α-Keto Isovaleric Acid Sodium Salt	C5H8O3	1.515	49	NA	CC(C)C(=O)C(=O)O	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)	QHKABHOOEWYVLI-UHFFFAOYSA-N					
0259_00869	(2S,5R)-trans-5-Hydroxypiperidine-2-carboxylicacid	C6H11NO3	0.612	NA	NA	NA	NA	NA					
0259_00870	4-Hydroxyphenylacetic acid	C8H8O3	2.729	127	NA	C1=CC(=CC=C1CC(=O)O)O	InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	XQXPVVBIMDBYFF-UHFFFAOYSA-N					
0259_00871	Allantoin	C4H6N4O3	0.661	204	NA	C1(C(=O)NC(=O)N1)NC(=O)N	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)	POJWUDADGALRAB-UHFFFAOYSA-N					
0259_00872	4-Pyridoxolactone	C8H7NO3	0.858	151228	NA	CC1=NC=C2COC(=O)C2=C1O	InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3	HHPDVQLBYQFYFA-UHFFFAOYSA-N					
0259_00873	cis-Aconitic acid	C6H6O6	0.875	643757	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	C(C(=CC(=O)O)C(=O)O)C(=O)O	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-	GTZCVFVGUGFEME-IWQZZHSRSA-N					
0259_00874	Xanthurenic acid	C10H7NO4	2.335	5699	NA	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)	FBZONXHGGPHHIY-UHFFFAOYSA-N					
0259_00875	Fumaric acid	C4H4O4	0.847	444972	C(=C/C(=O)O)\C(=O)O	C(=CC(=O)O)C(=O)O	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+	VZCYOOQTPOCHFL-OWOJBTEDSA-N					
0259_00877	Citraconic acid	C5H6O4	0.617	643798	C/C(=C/C(=O)O)/C(=O)O	CC(=CC(=O)O)C(=O)O	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-	HNEGQIOMVPPMNR-IHWYPQMZSA-N					
0259_00878	Glutaric acid	C5H8O4	1.241	743	NA	C(CC(=O)O)CC(=O)O	InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)	JFCQEDHGNNZCLN-UHFFFAOYSA-N					
0259_00879	Adipic acid	C6H10O4	2.274	196	NA	C(CCC(=O)O)CC(=O)O	InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)	WNLRTRBMVRJNCN-UHFFFAOYSA-N					
0259_00881	L-Dihydroorotic acid	C5H6N2O4	0.700	439216	C1[C@H](NC(=O)NC1=O)C(=O)O	C1C(NC(=O)NC1=O)C(=O)O	InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1	UFIVEPVSAGBUSI-REOHCLBHSA-N					
0259_00883	Hippuric acid	C9H9NO3	2.799	464	NA	C1=CC=C(C=C1)C(=O)NCC(=O)O	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)	QIAFMBKCNZACKA-UHFFFAOYSA-N					
0259_00884	Citric acid	C6H8O7	0.617	311	NA	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	KRKNYBCHXYNGOX-UHFFFAOYSA-N					
0259_00885	N-(CINNAMOYL)GLYCINE	C11H11NO3	3.456	709625	C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O	C1=CC=C(C=C1)C=CC(=O)NCC(=O)O	InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+	YAADMLWHGMUGQL-VOTSOKGWSA-N					
0259_00887	Maleic acid	C4H4O4	0.809	444266	C(=C\C(=O)O)\C(=O)O	C(=CC(=O)O)C(=O)O	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-	VZCYOOQTPOCHFL-UPHRSURJSA-N					
0259_00888	Indole-3-carboxaldehyde	C9H7NO	3.483	10256	NA	C1=CC=C2C(=C1)C(=CN2)C=O	InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H	OLNJUISKUQQNIM-UHFFFAOYSA-N					
0259_00889	Indole-3-carboxylic acid	C9H7NO2	3.417	69867	NA	C1=CC=C2C(=C1)C(=CN2)C(=O)O	InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)	KMAKOBLIOCQGJP-UHFFFAOYSA-N					
0259_00892	3-Indoleacetic acid	C10H9NO2	3.598	802	NA	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)	SEOVTRFCIGRIMH-UHFFFAOYSA-N					
0259_00893	3-Indoleacrylic acid	C11H9NO2	3.762	5375048	C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O	C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O	InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+	PLVPPLCLBIEYEA-AATRIKPKSA-N					
0259_00894	Kynurenic acid	C10H7NO3	2.531	3845	NA	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)	HCZHHEIFKROPDY-UHFFFAOYSA-N					
0259_00897	DL-Indole-3-lactic acid	C11H11NO3	3.319	92904	NA	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)	XGILAAMKEQUXLS-UHFFFAOYSA-N					
0259_00899	Methylmalonic acid	C4H6O4	0.986	487	NA	CC(C(=O)O)C(=O)O	InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)	ZIYVHBGGAOATLY-UHFFFAOYSA-N					
0259_00904	(RS)-Mevalonic acid lithium salt	C6H12O4	0.855	449	NA	CC(CCO)(CC(=O)O)O	InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)	KJTLQQUUPVSXIM-UHFFFAOYSA-N					
0259_00905	Orotic acid	C5H4N2O4	0.674	967	NA	C1=C(NC(=O)NC1=O)C(=O)O	InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)	PXQPEWDEAKTCGB-UHFFFAOYSA-N					
0259_00906	Phenylpyruvic acid	C9H8O3	2.462	997	NA	C1=CC=C(C=C1)CC(=O)C(=O)O	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)	BTNMPGBKDVTSJY-UHFFFAOYSA-N					
0259_00907	D-(+)-3-Phenyllactic acid	C9H10O3	3.233	643327	C1=CC=C(C=C1)C[C@H](C(=O)O)O	C1=CC=C(C=C1)CC(C(=O)O)O	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1	VOXXWSYKYCBWHO-MRVPVSSYSA-N					
0259_00908	N-Acetyl-L-aspartic acid	C6H9NO5	0.756	65065	CC(=O)N[C@@H](CC(=O)O)C(=O)O	CC(=O)NC(CC(=O)O)C(=O)O	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1	OTCCIMWXFLJLIA-BYPYZUCNSA-N					
0259_00909	(−) Quinic acid	C7H12O6	0.641	6508	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	C1C(C(C(CC1(C(=O)O)O)O)O)O	InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1	AAWZDTNXLSGCEK-LNVDRNJUSA-N					
0259_00910	N-Acetyl-L-tyrosine	C11H13NO4	2.462	68310	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O	CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1	CAHKINHBCWCHCF-JTQLQIEISA-N					
0259_00923	Acephate	C4H10NO3PS	1.573			O=C(NP(=O)(OC)SC)C	InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)	YASYVMFAVPKPKE-UHFFFAOYSA-N					
0259_00929	Diflufenican	C19H11F5N2O2	5.921			O=C(NC1=CC=C(F)C=C1F)C2=CC=CN=C2OC3=CC=CC(=C3)C(F)(F)F	InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)	WYEHFWKAOXOVJD-UHFFFAOYSA-N					
0259_00940	Lenacil	C13H18N2O2	4.166			O=C1NC2=C(C(=O)N1C3CCCCC3)CCC2	InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)	ZTMKADLOSYKWCA-UHFFFAOYSA-N					
0259_00956	Coumaphos	C14H16ClO5PS	5.748			O=C1OC=2C=C(OP(=S)(OCC)OCC)C=CC2C(=C1Cl)C	InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3	BXNANOICGRISHX-UHFFFAOYSA-N					
0259_00959	Diniconazole	C15H17Cl2N3O	5.486			ClC1=CC=C(C=C(N2N=CN=C2)C(O)C(C)(C)C)C(Cl)=C1	InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1	FBOUIAKEJMZPQG-BLXFFLACSA-N					
0259_00963	Fenarimol	C17H12Cl2N2O	5.059			ClC1=CC=C(C=C1)C(O)(C=2C=NC=NC2)C=3C=CC=CC3Cl	InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H	NHOWDZOIZKMVAI-UHFFFAOYSA-N					
0259_00965	Fludioxonil	C12H6F2N2O2	5.010			N#CC1=CNC=C1C=2C=CC=C3OC(F)(F)OC32	InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H	MUJOIMFVNIBMKC-UHFFFAOYSA-N					
0259_00970	Ipconazole	C18H24ClN3O	5.666			ClC1=CC=C(C=C1)CC2CCC(C(C)C)C2(O)CN3N=CN=C3	InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18+/m0/s1	QTYCMDBMOLSEAM-CGTJXYLNSA-N					
0259_00983	Fenhexamid	C14H17Cl2NO2	5.219			O=C(NC1=CC=C(O)C(Cl)=C1Cl)C2(C)CCCCC2	InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)	VDLGAVXLJYLFDH-UHFFFAOYSA-N					
0259_00984	Foramsulfron	C17H20N6O7S	3.972			O=CNC1=CC=C(C(=O)N(C)C)C(=C1)S(=O)(=O)NC(=O)NC2=NC(OC)=CC(=N2)OC	InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)	PXDNXJSDGQBLKS-UHFFFAOYSA-N					
0259_00986	Isoxaflutole	C15H12F3NO4S	5.055			O=C(C=1C=NOC1C2CC2)C3=CC=C(C=C3S(=O)(=O)C)C(F)(F)F	InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3	OYIKARCXOQLFHF-UHFFFAOYSA-N					
0259_01002	Picolinafen	C19H12F4N2O2	6.072			O=C(NC1=CC=C(F)C=C1)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2	InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)	CWKFPEBMTGKLKX-UHFFFAOYSA-N					
0259_01005	Procymidone	C13H11Cl2NO2	5.252			O=C1N(C=2C=C(Cl)C=C(Cl)C2)C(=O)C3(C)CC13C	InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3	QXJKBPAVAHBARF-UHFFFAOYSA-N					
0259_01007	Propyzamide	C12H11Cl2NO	5.202			O=C(NC(C#C)(C)C)C=1C=C(Cl)C=C(Cl)C1	InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)	PHNUZKMIPFFYSO-UHFFFAOYSA-N					
0259_01012	Propetamphos	C10H20NO4PS	5.432			O=C(OC(C)C)C=C(OP(=S)(OC)NCC)C	InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+	BZNDWPRGXNILMS-VQHVLOKHSA-N					
0259_01022	Amidosulfuron	C9H15N5O7S2	4.339			O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)N(C)S(=O)(=O)C	InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)	CTTHWASMBLQOFR-UHFFFAOYSA-N					
0259_01028	Chloridazon	C10H8ClN3O	3.354			O=C1C(Cl)=C(N)C=NN1C=2C=CC=CC2	InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2	WYKYKTKDBLFHCY-UHFFFAOYSA-N					
0259_01029	Chlorsulfurson	C12H12ClN5O4S	4.322			O=C(NC1=NC(=NC(=N1)C)OC)NS(=O)(=O)C=2C=CC=CC2Cl	InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)	VJYIFXVZLXQVHO-UHFFFAOYSA-N					
0259_01035	Ethirimol	C11H19N3O	3.174			OC=1N=C(N=C(C1CCCC)C)NCC	InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)	BBXXLROWFHWFQY-UHFFFAOYSA-N					
0259_01038	Fipronil	C12H4Cl2F6N4OS	5.553			N#CC1=NN(C(N)=C1S(=O)C(F)(F)F)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F	InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2	ZOCSXAVNDGMNBV-UHFFFAOYSA-N					
0259_01039	Flazasulfuron	C13H12F3N5O5S	4.716			O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F	InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)	HWATZEJQIXKWQS-UHFFFAOYSA-N					
0259_01040	Flufenoxuron	C21H11ClF6N2O3	6.241			O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC3=CC=C(C=C3Cl)C(F)(F)F)C=C2F	InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)	RYLHNOVXKPXDIP-UHFFFAOYSA-N					
0259_01041	Fuberidazole	C11H8N2O	2.747			N=1C=2C=CC=CC2NC1C=3OC=CC3	InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)	UYJUZNLFJAWNEZ-UHFFFAOYSA-N					
0259_01047	Lufenuron	C17H8Cl2F8N2O3	6.078			O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl	InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)	PWPJGUXAGUPAHP-UHFFFAOYSA-N					
0259_01052	Metsulfuron-methyl	C14H15N5O6S	4.174			O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)C)OC	InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)	RSMUVYRMZCOLBH-UHFFFAOYSA-N					
0259_01055	Novaluron	C17H9ClF8N2O4	5.897			O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)OC(F)(F)F)C(Cl)=C2	InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)	NJPPVKZQTLUDBO-UHFFFAOYSA-N					
0259_01058	Triflumuron	C15H10ClF3N2O3	5.602			O=C(NC(=O)C=1C=CC=CC1Cl)NC2=CC=C(OC(F)(F)F)C=C2	InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)	XAIPTRIXGHTTNT-UHFFFAOYSA-N					
0259_01063	Oxasulfuron	C17H18N4O6S	4.027			O=C(OC1COC1)C=2C=CC=CC2S(=O)(=O)NC(=O)NC=3N=C(C=C(N3)C)C	InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)	IOXAXYHXMLCCJJ-UHFFFAOYSA-N					
0259_01067	Triasulfuron	C14H16ClN5O5S	4.273			O=C(NC1=NC(=NC(=N1)C)OC)NS(=O)(=O)C=2C=CC=CC2OCCCl	InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)	XOPFESVZMSQIKC-UHFFFAOYSA-N					
0259_01069	Thifensulfurson methyl	C12H13N5O6S2	4.093			O=C(OC)C=1SC=CC1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)C)OC	InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)	AHTPATJNIAFOLR-UHFFFAOYSA-N					
0259_01071	Acetamiprid	C10H11ClN4	3.511			N#CN=C(N(C)CC1=CN=C(Cl)C=C1)C	InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+	WCXDHFDTOYPNIE-RIYZIHGNSA-N					
0259_01078	Diuron	C9H10Cl2N2O	4.529			O=C(NC1=CC=C(Cl)C(Cl)=C1)N(C)C	InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)	XMTQQYYKAHVGBJ-UHFFFAOYSA-N					
0259_01084	Imidacloprid	C9H10ClN5O2	3.380			O=[N+]([O-])NC1=NCCN1CC2=CN=C(Cl)C=C2	InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)	YWTYJOPNNQFBPC-UHFFFAOYSA-N					
0259_01097	Thiabendazole	C10H7N3S	2.625			N1=CSC=C1C2=NC3=CC=CC=C3N2	InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)	WJCNZQLZVWNLKY-UHFFFAOYSA-N					
0259_01098	Thiacloprid	C10H9ClN4S	3.790			N#CN=C1SCCN1CC2=CN=C(Cl)C=C2	InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+	HOKKPVIRMVDYPB-GXDHUFHOSA-N					
0259_01106	Flonicamid	C9H6F3N3O	3.054			N#CCNC(=O)C=1C=NC=CC1C(F)(F)F	InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)	RLQJEEJISHYWON-UHFFFAOYSA-N					
0259_01109	Mesosulfuron-methyl	C17H21N5O9S2	4.433			O=C(OC)C1=CC=C(C=C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)CNS(=O)(=O)C	InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)	NIFKBBMCXCMCAO-UHFFFAOYSA-N					
0259_01111	Pencycuron	C19H21ClN2O	5.861			O=C(NC=1C=CC=CC1)N(CC2=CC=C(Cl)C=C2)C3CCCC3	InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)	OGYFATSSENRIKG-UHFFFAOYSA-N					
0259_01118	Sulfentrazone	C11H10Cl2F2N4O3S	4.417			O=C1N(N=C(N1C(F)F)C)C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl	InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3	OORLZFUTLGXMEF-UHFFFAOYSA-N					
0259_01124	Mixture of Avermectin B1a and B1b	C48H72O14	6.628			O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C	InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1	RRZXIRBKKLTSOM-XPNPUAGNSA-N					
0259_01128	Chlorotoluron	C10H13ClN2O	4.363			O=C(NC1=CC=C(C(Cl)=C1)C)N(C)C	InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)	JXCGFZXSOMJFOA-UHFFFAOYSA-N					
0259_01129	Chloroxuron	C15H15ClN2O2	5.052			O=C(NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)N(C)C	InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)	IVUXTESCPZUGJC-UHFFFAOYSA-N					
0259_01131	Dinotefuran	C7H14N4O3	2.394			O=[N+]([O-])N=C(NC)NCC1COCC1	InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)	YKBZOVFACRVRJN-UHFFFAOYSA-N					
0259_01135	Forchlorfenuron	C12H10ClN3O	4.380			O=C(NC=1C=CC=CC1)NC=2C=CN=C(Cl)C2	InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)	GPXLRLUVLMHHIK-UHFFFAOYSA-N					
0259_01137	Hexaflumuron	C16H8Cl2F6N2O3	5.774			O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2	InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)	RGNPBRKPHBKNKX-UHFFFAOYSA-N					
0259_01138	Hydramethylnon (Amdro)	C25H24F6N4	5.364			FC(F)(F)C1=CC=C(C=CC(=NN=C2NCC(C)(C)CN2)C=CC3=CC=C(C=C3)C(F)(F)F)C=C1	InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)	IQVNEKKDSLOHHK-UHFFFAOYSA-N					
0259_01139	Mixture of Ivermectini B1a and B1b	C48H74O14	7.202			O=C1OC2CC(OC3(OC(C(C)CC)C(C)CC3)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C	InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1	AZSNMRSAGSSBNP-XPNPUAGNSA-N					
0259_01142	Moxidectin	C37H53NO8	6.923			O=C1OC2CC(OC3(OC(C(=CC(C)C)C)C(C(=NOC)C3)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C	InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1	YZBLFMPOMVTDJY-LSGXYNIPSA-N					
0259_01143	Nitenpyram	C11H15ClN4O2	2.804			O=[N+]([O-])C=C(NC)N(CC1=CN=C(Cl)C=C1)CC	InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+	CFRPSFYHXJZSBI-DHZHZOJOSA-N					
0259_01147	Quinmerac	C11H8ClNO2	3.362			O=C(O)C1=C(Cl)C=CC2=CC(=CN=C21)C	InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)	ALZOLUNSQWINIR-UHFFFAOYSA-N					
0259_01148	Rotenone	C23H22O6	5.413			O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14	InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1	JUVIOZPCNVVQFO-HBGVWJBISA-N					
0259_01152	Thidiazuron	C9H8N4OS	3.936			O=C(NC=1SN=NC1)NC=2C=CC=CC2	InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)	HFCYZXMHUIHAQI-UHFFFAOYSA-N					
0259_01154	Beflubutamid	C18H17F4NO2	5.553			O=C(NCC=1C=CC=CC1)C(OC2=CC=C(F)C(=C2)C(F)(F)F)CC	InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)	FFQPZWRNXKPNPX-UHFFFAOYSA-N					
0259_01157	Chlorantraniliprole	C18H14BrCl2N5O2	4.798			O=C(NC=1C(=CC(Cl)=CC1C)C(=O)NC)C2=CC(Br)=NN2C3=NC=CC=C3Cl	InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)	PSOVNZZNOMJUBI-UHFFFAOYSA-N					
0259_01170	Halosulfuron-methyl	C13H15ClN6O7S	5.077			O=C(OC)C=1C(Cl)=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C	InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)	FMGZEUWROYGLAY-UHFFFAOYSA-N					
0259_01191	α-Muricholic acid	C24H40O5	4.332			[H]C12CC(O)CCC1(C)C3([H])CCC4(C)C(CCC4([H])C3([H])C(O)C2O)C(C)CCC(=O)O	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15?,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1	DKPMWHFRUGMUKF-LPMPYYIQSA-N					
0259_01195	Cholic acid 7-​sulfate	C24H40O8S	4.135			O=C(O)CCC(C)C1CCC2C3C(OS(=O)(=O)O)CC4CC(O)CCC4(C)C3CC(O)C12C	InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	RRVLNNMINXAIKC-OELDTZBJSA-N					
0259_01196	Glycolithocholic acid	C26H43NO4	5.480			O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	InChI=1/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)	XBSQTYHEGZTYJE-UHFFFAOYNA-N					
0259_01198	Glycohyodeoxycholic acid	C26H43NO5	4.299			O=C(O)CNC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	InChI=1/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)	SPOIYSFQOFYOFZ-UHFFFAOYNA-N					
0259_01199	Glycoursodeoxycholic acid	C26H43NO5	4.299			O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19?,20?,21+,24?,25+,26-/m1/s1	GHCZAUBVMUEKKP-NHIHLBCISA-N					
0259_01200	Glycodeoxycholic acid	C26H43NO5	4.873			O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1	WVULKSPCQVQLCU-XMPMLJJQSA-N					
0259_01201	Taurohyodeoxycholic acid	C26H43NO6	4.102			O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	InChI=1/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)	ZQYUKJFJPJDMMR-UHFFFAOYNA-N					
0259_01203	Hyocholic acid	C26H43NO6	4.102			O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	InChI=1/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)	ZQYUKJFJPJDMMR-UHFFFAOYNA-N					
0259_01204	Taurolithocholic acid	C26H45NO5S	5.004			O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1	QBYUNVOYXHFVKC-GBURMNQMSA-N					
0259_01209	ω-Tauromuricholic acid	C26H45NO7S	3.626			O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	InChI=1/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)	XSOLDPYUICCHJX-UHFFFAOYNA-N					
0259_01210	α-Tauromuricholic acid	C26H45NO7S	3.626			O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1	XSOLDPYUICCHJX-HTWZWKQOSA-N					
0259_01211	β-Tauromuricholic acid	C26H45NO7S	3.626			O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1	XSOLDPYUICCHJX-HTWZWKQOSA-N					
0259_01212	Taurohyocholic acid	C26H45NO7S	3.790			O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1	XSOLDPYUICCHJX-QZEPYOAJSA-N					
0259_01213	Taurocholic acid	C26H45NO7S	3.987			O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1	WBWWGRHZICKQGZ-HZAMXZRMSA-N					
0259_01216	7,12α-dihydroxy-5β-cholanoic acid	C24H40O4	5.956	5283839	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCCC4)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCCC4)C)O)O)C	InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1	ZHCAAZIHTDCFJX-BJMHMCHXSA-N					
0259_01218	C1-APS	C6H7NO3S	0.607			O=S(=O)([O-])C1=CC=C[N+](=C1)C	InChI=1S/C6H7NO3S/c1-7-4-2-3-6(5-7)11(8,9)10/h2-5H,1H3	AVYIOHJNFRTXIT-UHFFFAOYSA-N					
0259_01219	C2-APS	C7H9NO3S	0.659			O=S(=O)([O-])C1=CC=C[N+](=C1)CC	InChI=1S/C7H9NO3S/c1-2-8-5-3-4-7(6-8)12(9,10)11/h3-6H,2H2,1H3	IHSFPUCWLKJYMA-UHFFFAOYSA-N					
0259_01221	C4-APS	C9H13NO3S	1.286			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCC	InChI=1S/C9H13NO3S/c1-2-3-6-10-7-4-5-9(8-10)14(11,12)13/h4-5,7-8H,2-3,6H2,1H3	OZATWQBCBVFRDV-UHFFFAOYSA-N					
0259_01222	C5-APS	C10H15NO3S	2.500			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCC	InChI=1S/C10H15NO3S/c1-2-3-4-7-11-8-5-6-10(9-11)15(12,13)14/h5-6,8-9H,2-4,7H2,1H3	HIKAJACMMGDDAY-UHFFFAOYSA-N					
0259_01223	C6-APS	C11H17NO3S	3.077			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCC	InChI=1S/C11H17NO3S/c1-2-3-4-5-8-12-9-6-7-11(10-12)16(13,14)15/h6-7,9-10H,2-5,8H2,1H3	YZRZOZUEMWUDME-UHFFFAOYSA-N					
0259_01224	C7-APS	C12H19NO3S	3.508			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCC	InChI=1S/C12H19NO3S/c1-2-3-4-5-6-9-13-10-7-8-12(11-13)17(14,15)16/h7-8,10-11H,2-6,9H2,1H3	NDKISAOECMTXHV-UHFFFAOYSA-N					
0259_01225	C8-APS	C13H21NO3S	3.876			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCC	InChI=1S/C13H21NO3S/c1-2-3-4-5-6-7-10-14-11-8-9-13(12-14)18(15,16)17/h8-9,11-12H,2-7,10H2,1H3	VMAQHQMUSFSBGM-UHFFFAOYSA-N					
0259_01226	C9-APS	C14H23NO3S	4.207			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCC	InChI=1S/C14H23NO3S/c1-2-3-4-5-6-7-8-11-15-12-9-10-14(13-15)19(16,17)18/h9-10,12-13H,2-8,11H2,1H3	BQMFIZSFVKGMLM-UHFFFAOYSA-N					
0259_01227	C10-APS	C15H25NO3S	4.523			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCC	InChI=1S/C15H25NO3S/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-15(14-16)20(17,18)19/h10-11,13-14H,2-9,12H2,1H3	FQHIZVFRQYSNCR-UHFFFAOYSA-N					
0259_01228	C11-APS	C16H27NO3S	4.832			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCC	InChI=1S/C16H27NO3S/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-12-16(15-17)21(18,19)20/h11-12,14-15H,2-10,13H2,1H3	MELJIQNHSDJRCS-UHFFFAOYSA-N					
0259_01229	C12-APS	C17H29NO3S	5.139			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCC	InChI=1S/C17H29NO3S/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-17(16-18)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3	XYOYPJOVGVYCIF-UHFFFAOYSA-N					
0259_01230	C13-APS	C18H31NO3S	5.444			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCC	InChI=1S/C18H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-14-18(17-19)23(20,21)22/h13-14,16-17H,2-12,15H2,1H3	XFLQVMSJNFYMEP-UHFFFAOYSA-N					
0259_01231	C14-APS	C19H33NO3S	5.749			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCCC	InChI=1S/C19H33NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-19(18-20)24(21,22)23/h14-15,17-18H,2-13,16H2,1H3	FTXFFWNOPGSLDR-UHFFFAOYSA-N					
0259_01232	C15-APS	C20H35NO3S	6.046			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCCCC	InChI=1S/C20H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-20(19-21)25(22,23)24/h15-16,18-19H,2-14,17H2,1H3	FKLGNUWVNIXLPR-UHFFFAOYSA-N					
0259_01233	C16-APS	C21H37NO3S	6.328			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCCCCC	InChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21(20-22)26(23,24)25/h16-17,19-20H,2-15,18H2,1H3	GHBZUXSRGMAXNB-UHFFFAOYSA-N					
0259_01234	C17-APS	C22H39NO3S	6.590			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCCCCCC	InChI=1S/C22H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-22(21-23)27(24,25)26/h17-18,20-21H,2-16,19H2,1H3	VCDGLLMBKJWBKS-UHFFFAOYSA-N					
0259_01235	C18-APS	C23H41NO3S	6.817			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCCCCCCC	InChI=1S/C23H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-23(22-24)28(25,26)27/h18-19,21-22H,2-17,20H2,1H3	QEYZWFNUSXWLFB-UHFFFAOYSA-N					
0259_01236	C19-APS	C24H43NO3S	7.028			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCCCCCCCC	InChI=1S/C24H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-24(23-25)29(26,27)28/h19-20,22-23H,2-18,21H2,1H3	ZLHLHQLOXXUILC-UHFFFAOYSA-N					
0259_01237	C20-APS	C25H45NO3S	7.179			O=S(=O)([O-])C1=CC=C[N+](=C1)CCCCCCCCCCCCCCCCCCCC	InChI=1S/C25H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-25(24-26)30(27,28)29/h20-21,23-24H,2-19,22H2,1H3	MNAAAKBBNLSPRV-UHFFFAOYSA-N