smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(N/N=C(\O)[C@@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)c1ccncc1	299849353	KUZQSPSWAVVGEF-OWIDHPEESA-N	447.397	-4.418	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)CBr)C[C@H](N)[C@H](O)[C@H]2O)[C@@H](N)[C@H](O)[C@H]1O	27100131	XMMTWGDRMALAHL-SWGQJWRJSA-N	443.295	-4.563	50	1	IAGF	
CN1C(=O)[C@@H]2NC(SSC3=N[C@@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@H]2N(C)C1=O	40487355	CTLWUGBTXFBVJC-NGJRWZKOSA-N	426.484	-1.277	50	1	IAGF	
Cc1cc2c(c(=O)n1C)[C@@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2	45374670	OYNFPGOAUXGPQE-ZGKBOVNRSA-N	443.416	-1.597	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C(=CC#N)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@@H]1O	2356680845	WMIIQRWNZOEVQH-QIOJQZMXSA-N	429.422	-2.375	50	1	IAGF	
C[C@@H]1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)C[C@H](O)[C@@H]21	2356497697	VZMMGHGZQILYKR-ONDLWGKBSA-N	442.461	-1.423	50	1	IAGF	
N[C@H]1C[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](CNC(=O)CBr)[C@H](O)[C@@H](O)[C@@H]1N	299811494	ALMHGFYGPPDXNP-KFPLJRILSA-N	443.295	-4.563	50	1	IAGF	
N[C@@H]1[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]2O)O[C@@H](CNC(=O)CBr)[C@H](O)[C@H]1O	27105728	ALMHGFYGPPDXNP-HHISUMRRSA-N	443.295	-4.563	50	1	IAGF	
CO[C@@H](CI)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	49017099	OJTJVXAUCCVCCE-FNBUAPEOSA-N	428.179	-1.729	50	1	IAGF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[C@H](O)C(Br)Br	28707702	YSQNSMHUNUSTTJ-DJBGLHMESA-N	446.048	-1.703	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@H](O)[C@H]1O	2356688720	KACVHHBXBVTKMS-FABXBAMXSA-N	429.422	-2.375	50	1	IAGF	
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](N[C@H](O)CI)[C@@H](O)[C@H]1O	94437853	GUPPWUYAKQTTOG-CVBHLRHXSA-N	429.100	-2.754	50	1	IAGF	in-vitro,metabolite
NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H](O)[C@H]2O)[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	299811580	HPTWAXCEBUMHHS-RHXUSSFWSA-N	443.295	-4.563	50	1	IAGF	
Cc1cc2c(c(=O)[nH]1)[C@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2	45393070	FDLGJDYXORXZDE-ASEORRQLSA-N	429.389	-1.608	50	1	IAGF	
O=C(O)[C@H]1O[C@H](OCC(CO)(CBr)CBr)[C@H](O)[C@@H](O)[C@@H]1O	100052863	JQFPAHSMEUXVKF-CRKKBNSPSA-N	438.065	-1.336	50	1	IAGF	
CN1C(=O)[C@@H]2NC(SSC3=N[C@@H]4[C@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O	27191259	CTLWUGBTXFBVJC-KVFPUHGPSA-N	426.484	-1.277	50	1	IAGF	
CN1C(=O)[C@H]2NC(SSC3=N[C@@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O	40487353	CTLWUGBTXFBVJC-SOSBWXJGSA-N	426.484	-1.277	50	1	IAGF	
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](N[C@H](O)CI)[C@@H](O)[C@@H]1O	94437854	GUPPWUYAKQTTOG-ORBTUSEBSA-N	429.100	-2.754	50	1	IAGF	in-vitro,metabolite
CC(C)=CC(=O)O[C@H]1C(=CC#N)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H](O)[C@@H]1O	2356680844	WMIIQRWNZOEVQH-JLXUBPJMSA-N	429.422	-2.375	50	1	IAGF	
Cc1cc2c(c(=O)n1C)[C@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2	45374664	OYNFPGOAUXGPQE-MYPMTAMASA-N	443.416	-1.597	50	1	IAGF	
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](N[C@H](O)CI)[C@@H](O)[C@H]1O	94437851	GUPPWUYAKQTTOG-YQOPPWPCSA-N	429.100	-2.754	50	1	IAGF	in-vitro,metabolite
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(N)=O	13527917	CUJCVIWEKLAWFI-ZPFDUUQYSA-N	442.473	-2.020	50	1	IAGF	
Cc1cc2c(c(=O)o1)[C@@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2	45390256	HJQDCLPNYRUKTD-IGHBBLSQSA-N	430.373	-1.343	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](NC(=O)CBr)C[C@H]2N)[C@@H](N)[C@H](O)[C@H]1O	27108970	SAULZGCXWMXEIJ-RECLKCHLSA-N	443.295	-4.563	50	1	IAGF	
CO[C@H](CI)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	28707698	OJTJVXAUCCVCCE-LPZLMQDUSA-N	428.179	-1.729	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@H](O)[C@H]1O	135827899	KACVHHBXBVTKMS-KCIKBKOHSA-N	429.422	-2.375	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](N)C[C@H]2N)[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	27102079	HPTWAXCEBUMHHS-DZPDHFODSA-N	443.295	-4.563	50	1	IAGF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1[C@@H](O)[C@@H](Cl)[C@@]2(C)O	2356392118	PPHGTIKABPVQGU-VKNJGYQVSA-N	440.829	-2.819	50	1	IAGF	
O=NN(CCCl)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H]1O	299850514	UCSLXGOASFVVDC-UVJOLXELSA-N	447.232	-1.956	50	1	IAGF	
N#CN[C@@H](CI)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	49031184	JMYZFICUJFUOFR-VPWVSVFPSA-N	438.178	-2.305	50	1	IAGF	
O=C(CBr)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	84723682	KIPHRSLIXNSOLT-NBEYISGCSA-N	429.116	-1.128	50	1	IAGF	
CCOC(=O)[C@@H](Br)[C@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	28707738	URHZLZLBTFEEGZ-BVTIPKRDSA-N	441.206	-1.515	50	1	IAGF	
O=C(N/N=C(\O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)c1ccncc1	299849351	KUZQSPSWAVVGEF-IYOITBTLSA-N	447.397	-4.418	50	1	IAGF	
CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(C)=O)CC1	82149768	RSAAOECPPSSDMH-YBJDMEARSA-N	437.453	-1.890	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@@H](O)[C@H]1O	2356688719	KACVHHBXBVTKMS-COCSGVRMSA-N	429.422	-2.375	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](O)[C@H]2O)[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	299811579	HPTWAXCEBUMHHS-PUBNWQRDSA-N	443.295	-4.563	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](NC(=O)CBr)C[C@H]2N)[C@@H](N)[C@H](O)[C@H]1O	254134052	SAULZGCXWMXEIJ-HHISUMRRSA-N	443.295	-4.563	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C(=CC#N)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@H]1O	2356680843	WMIIQRWNZOEVQH-FTPUOCMISA-N	429.422	-2.375	50	1	IAGF	
N#CN[C@H](CI)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27107507	JMYZFICUJFUOFR-CDDJKKQXSA-N	438.178	-2.305	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2NC(=O)CBr)[C@@H](N)[C@H](O)[C@H]1O	40700954	XMMTWGDRMALAHL-FNEPFKOJSA-N	443.295	-4.563	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	40479489	HPTWAXCEBUMHHS-FNEPFKOJSA-N	443.295	-4.563	50	1	IAGF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[C@@H](O)C(Br)Br	28707700	YSQNSMHUNUSTTJ-RFYOXGOASA-N	446.048	-1.703	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O	38839508	FETVEFSIUIGFMX-ICJMCYDYSA-N	429.422	-2.375	50	1	IAGF	
C[C@H]1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)C[C@@H](O)[C@@H]21	2356497695	VZMMGHGZQILYKR-BUTRCGGDSA-N	442.461	-1.423	50	1	IAGF	
COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1ncn2c(=O)n(CCCl)nnc12)C(C)C	27629955	CHDGYPFOWOABED-UWVGGRQHSA-N	427.849	-1.043	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(=O)CBr)C[C@H](N)[C@H](O)[C@H]2O)[C@@H](N)[C@H](O)[C@H]1O	254134683	XMMTWGDRMALAHL-PUBNWQRDSA-N	443.295	-4.563	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](N)C[C@@H](NC(=O)CBr)[C@@H](O)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O	27108967	SAULZGCXWMXEIJ-XKUWPGEESA-N	443.295	-4.563	50	1	IAGF	
O=NN(CCCl)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H]1O	169336373	GFSVFMCNNQGNGW-RRGUXAGMSA-N	447.232	-1.956	50	1	IAGF	
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2[C@H](O)CCl	238742811	ARMMNIKQQDMXLP-YZYAHLETSA-N	426.802	-3.063	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]2O)[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	27102068	HPTWAXCEBUMHHS-HHISUMRRSA-N	443.295	-4.563	50	1	IAGF	
O=C(CI)NCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	17061171	XEMWWXHHNUFOPH-QXFUBDJGSA-N	425.179	-1.772	50	1	IAGF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cccnc4)ncnc32)[C@H](O)[C@@H]1O	35091071	WIFQKCYURCBVNC-CVXDAYKESA-N	428.409	-1.267	50	1	IAGF	
O=C1OCC[C@@]2(O)C1=CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2[C@H](O)CCl	2356712386	ARMMNIKQQDMXLP-GAKOMCPZSA-N	426.802	-3.063	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](NC(=O)CBr)C[C@H](N)[C@H](O)[C@H]2O)[C@@H](N)[C@H](O)[C@H]1O	27100125	XMMTWGDRMALAHL-JPBLKLOESA-N	443.295	-4.563	50	1	IAGF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)O	169343063	AAQZGODLEVYDOJ-ZPFDUUQYSA-N	443.457	-1.421	50	1	IAGF	
O=C(NNC(=O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO)c1ccncc1	1857627034	KUZQSPSWAVVGEF-CMCZLBIKSA-N	447.397	-5.258	50	1	IAGF	
C#CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC	73197163	HOMCLOIEKNKVPL-CWCINCBISA-N	449.464	-2.030	50	1	IAGF	
O=P(O)(O)OC[C@@H]1O[C@H](O)[C@H](N[C@H](O)CI)[C@H](O)[C@@H]1O	2356311325	GUPPWUYAKQTTOG-BZFXHQDJSA-N	429.100	-2.754	50	1	IAGF	
O=C(N/N=C(\O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO)c1ccncc1	299849349	KUZQSPSWAVVGEF-FIEMRFCASA-N	447.397	-4.418	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1[C@@H](O)C(=CC#N)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	2356561657	FETVEFSIUIGFMX-PGTYCXJQSA-N	429.422	-2.375	50	1	IAGF	
CN1C(=O)[C@H]2NC(SSC3=N[C@@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@H]2N(C)C1=O	27191250	CTLWUGBTXFBVJC-YWIQKCBGSA-N	426.484	-1.277	50	1	IAGF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1[C@@H](O)[C@H](Cl)[C@@]2(C)O	2356392115	PPHGTIKABPVQGU-ABNHRIFVSA-N	440.829	-2.819	50	1	IAGF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(/C=O)C[C@H](O)[C@@H]12	149380240	SMIZUXPJPXRGOS-XWCSJVOGSA-N	440.445	-1.503	50	1	IAGF	biogenic
O=C(N/N=C(\O)[C@@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO)c1ccncc1	299849355	KUZQSPSWAVVGEF-RCXATRPVSA-N	447.397	-4.418	50	1	IAGF	
CCOC(=O)[C@H](Br)[C@@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	28707736	URHZLZLBTFEEGZ-XHTBWLONSA-N	441.206	-1.515	50	1	IAGF	
C/C=C(\NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC	73199730	ZXRAADWJDYNJKC-IWKCOGPUSA-N	437.453	-1.518	50	1	IAGF	
COc1cc(C(=O)OC[C@H]2O[C@@H](OC/C(C#N)=C/CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	1857771601	PROSVEMSQRWZII-UDEHJMMBSA-N	425.390	-1.176	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](NC(=O)CBr)C[C@H]2N)[C@@H](N)[C@H](O)[C@H]1O	27108973	SAULZGCXWMXEIJ-DZPDHFODSA-N	443.295	-4.563	50	1	IAGF	
CC(C)=CC(=O)O[C@@H]1[C@@H](O)C(=CC#N)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	2356561660	FETVEFSIUIGFMX-YNRHCUJZSA-N	429.422	-2.375	50	1	IAGF	
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2[C@@H](O)CCl	2356712389	ARMMNIKQQDMXLP-WMCGEZSBSA-N	426.802	-3.063	50	1	IAGF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)CNC1=O	13765685	ZOAUVQGEJSNZKR-AVGNSLFASA-N	442.519	-1.173	50	1	IAGF	
O=C(NNC(=O)[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO)c1ccncc1	1857627036	KUZQSPSWAVVGEF-KHJLBECMSA-N	447.397	-5.258	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](NC(=O)CBr)C[C@H](N)[C@H](O)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O	27100112	XMMTWGDRMALAHL-IIWPVKNESA-N	443.295	-4.563	50	1	IAGF	
NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	73314430	WSACTURKHQODAF-BZNQNGANSA-N	436.468	-3.757	50	1	IAGF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC/C=C(/C=O)C[C@H](O)[C@@H]12	523042242	SMIZUXPJPXRGOS-YONYRTTCSA-N	440.445	-1.503	50	1	IAGF	biogenic
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)CBr)C[C@H](N)[C@H](O)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O	27100119	XMMTWGDRMALAHL-NBXXZTFTSA-N	443.295	-4.563	50	1	IAGF	
N[C@@H](CCC(=O)N[C@@H](CSSC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	14613439	BNRXZEPOHPEEAS-RNJXMRFFSA-N	426.473	-2.343	50	1	IAGF	endogenous,in-man
CCOC(=O)[C@@H](Br)[C@@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	28707734	URHZLZLBTFEEGZ-ZQKBIBQNSA-N	441.206	-1.515	50	1	IAGF	
O=P(O)(O)OC[C@@H]1O[C@H](O)[C@H](N[C@H](O)CI)[C@@H](O)[C@@H]1O	2356311327	GUPPWUYAKQTTOG-UFHHHNHISA-N	429.100	-2.754	50	1	IAGF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(C(=O)NN)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235420	MDXAFIZHTSDNLZ-VEWYWMFCSA-N	439.425	-3.320	50	1	IAGF	
O=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5[C@H](O)C=C[C@H](O)[C@@H]5N4C1=O)C(=O)N23	2356718114	LPUHZOUWCQALDK-FIFFOOELSA-N	440.499	-1.792	50	1	IAGF	
CN(N=O)C(=O)Nc1ccc(NC(=O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1	26566672	HPSHEFLYJJLMJE-XPCVCDNBSA-N	434.365	-1.060	50	1	IAGF	
CO[C@H](CI)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	33815312	OJTJVXAUCCVCCE-UEWQFTGXSA-N	428.179	-1.729	50	1	IAGF	
O=C(NNC(=O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)c1ccncc1	1857627033	KUZQSPSWAVVGEF-BGDCFXDISA-N	447.397	-5.258	50	1	IAGF	
NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	73333886	WSACTURKHQODAF-VFZGUZRASA-N	436.468	-3.757	50	1	IAGF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@@H](Cl)[C@]2(C)O	84651851	PPHGTIKABPVQGU-OQIUXGSESA-N	440.829	-2.819	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](NC(=O)CBr)C[C@H]2N)[C@@H](N)[C@H](O)[C@H]1O	254134056	SAULZGCXWMXEIJ-NQKXDCSTSA-N	443.295	-4.563	50	1	IAGF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1[C@H](O)[C@@H](Cl)[C@@]2(C)O	2356392116	PPHGTIKABPVQGU-LSWSNHCYSA-N	440.829	-2.819	50	1	IAGF	
COc1cc(C(=O)OC/C(C#N)=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	35245105	UWNLOPFIHDWHDR-UDEHJMMBSA-N	425.390	-1.176	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@@H](O)[C@@H]1O	2356688721	KACVHHBXBVTKMS-MUYMPUNBSA-N	429.422	-2.375	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](NC(=O)CBr)[C@@H](O)[C@H]2O)[C@@H](N)[C@H](O)[C@H]1O	254134053	SAULZGCXWMXEIJ-JDOMVILOSA-N	443.295	-4.563	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@H](O)[C@@H]1O	2356688722	KACVHHBXBVTKMS-XBSXTPSXSA-N	429.422	-2.375	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](NC(=O)CBr)[C@H](O)[C@H]2O)[C@@H](N)[C@H](O)[C@H]1O	254134050	SAULZGCXWMXEIJ-AGZLXCODSA-N	443.295	-4.563	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1C(=CC#N)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H](O)[C@H]1O	2356680842	WMIIQRWNZOEVQH-DBTIOGLYSA-N	429.422	-2.375	50	1	IAGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(O)(O)=[35S])[C@@H](O)[C@H]1O	100060270	HCIKUKNAJRJFOW-JWNXZZODSA-N	446.173	-1.630	50	1	IAGF	in-vitro
N#CN[C@H](CI)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27107501	JMYZFICUJFUOFR-LPZLMQDUSA-N	438.178	-2.305	50	1	IAGF	
O=C(CN1CCN(c2ccccc2)CC1)NNC(=O)c1cc(=O)[nH]c2[nH]c(=O)[nH]c(=O)c12	98083970	IMUFSNLUYXPQJP-UHFFFAOYSA-N	439.432	-1.512	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](N)C[C@H]2NC(=O)CBr)[C@@H](N)[C@H](O)[C@H]1O	40700958	XMMTWGDRMALAHL-OEGNUDOPSA-N	443.295	-4.563	50	1	IAGF	
N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	14613441	BNRXZEPOHPEEAS-XLPZGREQSA-N	426.473	-2.343	50	1	IAGF	in-vitro
CN(N=O)C(=O)Nc1ccc(NC(=O)[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1	26566675	HPSHEFLYJJLMJE-ABHRYQDASA-N	434.365	-1.060	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1[C@H](O)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@H]1O	2356561658	FETVEFSIUIGFMX-PLHVVATKSA-N	429.422	-2.375	50	1	IAGF	
CN(N=O)C(=O)Nc1ccc(NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1	26566669	HPSHEFLYJJLMJE-PWNZVWSESA-N	434.365	-1.060	50	1	IAGF	
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2[C@H](O)CCl	2356712387	ARMMNIKQQDMXLP-LFMUIDOYSA-N	426.802	-3.063	50	1	IAGF	
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NC(COC(CO)CO)COC(CO)CO	195030728	WMOWJDFNWDLBOE-KRWDZBQOSA-N	430.263	-4.539	50	1	IAGF	
N[C@H]1C[C@@H](N)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CNC(=O)CBr)[C@H](O)[C@@H](O)[C@@H]1N	299811496	ALMHGFYGPPDXNP-WJYKBIDVSA-N	443.295	-4.563	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)CBr)[C@@H](O)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O	27108964	SAULZGCXWMXEIJ-OEGNUDOPSA-N	443.295	-4.563	50	1	IAGF	
N[C@H]1C[C@@H](N)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CNC(=O)CBr)[C@H](O)[C@@H](O)[C@@H]1N	299811495	ALMHGFYGPPDXNP-UBBWUYCSSA-N	443.295	-4.563	50	1	IAGF	
CC(C)=CC(=O)O[C@H]1/C(=C/C#N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@@H]1O	38560274	WMIIQRWNZOEVQH-ICJMCYDYSA-N	429.422	-2.375	50	1	IAGF	
O=C1C[C@H](O)[C@H](O)[C@@H]2[C@H]1C[C@@]13SS[C@]4(C[C@@H]5[C@@H](O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	299830211	LPUHZOUWCQALDK-LENHPZMJSA-N	440.499	-1.792	50	1	IAGF	
COc1cc(C(=O)OCC(C#N)=CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356691023	UWNLOPFIHDWHDR-OYNZLANYSA-N	425.390	-1.176	50	1	IAGF	
CN1C(=O)[C@@H]2NC(SSC3=N[C@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O	169315298	CTLWUGBTXFBVJC-WCTZXXKLSA-N	426.484	-1.277	50	1	IAGF	
CO[C@@H](CI)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	28707696	OJTJVXAUCCVCCE-OKZKDYFGSA-N	428.179	-1.729	50	1	IAGF	
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](N[C@H](O)CI)[C@@H](O)[C@@H]1O	94437852	GUPPWUYAKQTTOG-YAQXLYFDSA-N	429.100	-2.754	50	1	IAGF	in-vitro,metabolite
CC(C)=CC(=O)O[C@@H]1[C@H](O)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@H]1O	2356561659	FETVEFSIUIGFMX-PSBYHDCDSA-N	429.422	-2.375	50	1	IAGF	
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](N)C[C@H]2N)[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	27102075	HPTWAXCEBUMHHS-RECLKCHLSA-N	443.295	-4.563	50	1	IAGF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1[C@H](O)[C@H](Cl)[C@@]2(C)O	2356392117	PPHGTIKABPVQGU-PUFAEXMFSA-N	440.829	-2.819	50	1	IAGF	
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)C[C@H](O)[C@H]12	2356379402	SMIZUXPJPXRGOS-SLDWXSMVSA-N	440.445	-1.503	50	1	IAGF	
C[C@@H]1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)C[C@@H](O)[C@@H]21	2356497694	VZMMGHGZQILYKR-BQFGSNEYSA-N	442.461	-1.423	50	1	IAGF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC/C=C(/C=O)C[C@H](O)[C@@H]12	523042241	SMIZUXPJPXRGOS-XBOIDWIISA-N	440.445	-1.503	50	1	IAGF	biogenic
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)C[C@H](O)[C@H](O)[C@H]5N4C1=O)C(=O)N23	38800445	NCDIBOQDVNONGL-HISJFFBUSA-N	438.483	-1.584	50	1	IAGF	
O=NN(CCCl)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O	169336375	UCSLXGOASFVVDC-BHQVJMJVSA-N	447.232	-1.956	50	1	IAGF	
N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](N)C[C@H]2N)O[C@@H](CNC(=O)CBr)[C@H](O)[C@H]1O	27105726	ALMHGFYGPPDXNP-OEGNUDOPSA-N	443.295	-4.563	50	1	IAGF	
CCOC(=O)[C@H](Br)[C@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	28707739	URHZLZLBTFEEGZ-FFCWFDRBSA-N	441.206	-1.515	50	1	IAGF	
O=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5[C@H](O)C=C[C@@H](O)[C@@H]5N4C1=O)C(=O)N23	2356718116	LPUHZOUWCQALDK-OEBFYFEASA-N	440.499	-1.792	50	1	IAGF	
N[C@H](Cc1ccc(B(O)O)cc1)C(=O)NC(COC(CO)CO)COC(CO)CO	195030744	WMOWJDFNWDLBOE-QGZVFWFLSA-N	430.263	-4.539	50	1	IAGF	
N[C@@H](CCC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	35643662	BNRXZEPOHPEEAS-BIIVOSGPSA-N	426.473	-2.343	50	1	IAGF	in-vitro
NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](N)C[C@H]2N)[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	40479495	HPTWAXCEBUMHHS-OEGNUDOPSA-N	443.295	-4.563	50	1	IAGF	
N#CN[C@@H](CI)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	32061634	JMYZFICUJFUOFR-OKZKDYFGSA-N	438.178	-2.305	50	1	IAGF	
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](CNC(=O)CBr)[C@H](O)[C@@H](O)[C@@H]1N	299811493	ALMHGFYGPPDXNP-IAGGVHKOSA-N	443.295	-4.563	50	1	IAGF	
O=C(NNC(=O)[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)c1ccncc1	1857627035	KUZQSPSWAVVGEF-HWQXTZSHSA-N	447.397	-5.258	50	1	IAGF	
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)C[C@@H](O)[C@@H]12	2356379401	SMIZUXPJPXRGOS-KCDLPJJWSA-N	440.445	-1.503	50	1	IAGF	
Cc1cc2c(c(=O)o1)[C@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2	45390252	HJQDCLPNYRUKTD-ASEORRQLSA-N	430.373	-1.343	50	1	IAGF	
CN(N=O)C(=O)Nc1ccc(NC(=O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1	26566665	HPSHEFLYJJLMJE-RMRHIDDWSA-N	434.365	-1.060	50	1	IAGF	
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)C[C@H](O)[C@@H]12	2356379400	SMIZUXPJPXRGOS-FPEAHSRDSA-N	440.445	-1.503	50	1	IAGF	
O=P(O)(O)OC[C@@H]1O[C@H](O)[C@H](N[C@H](O)CI)[C@@H](O)[C@H]1O	2356311326	GUPPWUYAKQTTOG-MZNFZHPNSA-N	429.100	-2.754	50	1	IAGF	
N#CC(=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)COC(=O)c1cc(O)c(O)c(O)c1	2356692990	SJMDHBXALFKMKG-GHVFGFPKSA-N	427.362	-1.773	50	1	IAGF	
Cc1cc2c(c(=O)[nH]1)[C@@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2	45393074	FDLGJDYXORXZDE-IGHBBLSQSA-N	429.389	-1.608	50	1	IAGF	
O=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5[C@@H]([C@@H](O)C=C[C@H]5O)N4C1=O)C(=O)N23	2356718115	LPUHZOUWCQALDK-NKANAHJESA-N	440.499	-1.792	50	1	IAGF	
N[C@@H]1[C@H](O[C@@H]2[C@@H](N)C[C@H](N)[C@@H](O)[C@@H]2O)O[C@@H](CNC(=O)CBr)[C@H](O)[C@H]1O	27105731	ALMHGFYGPPDXNP-FGWAHZEWSA-N	443.295	-4.563	50	1	IAGF	
O=C(O)[C@H]1O[C@@H](OCC(CO)(CBr)CBr)[C@H](O)[C@@H](O)[C@@H]1O	100052862	JQFPAHSMEUXVKF-XWIWCORWSA-N	438.065	-1.336	50	1	IAGF	
O=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5[C@@H]([C@H](O)C=C[C@H]5O)N4C1=O)C(=O)N23	2356718113	LPUHZOUWCQALDK-DOISTTFZSA-N	440.499	-1.792	50	1	IAGF	
C[C@@H]1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(\C=O)C[C@H](O)[C@@H]12	95911693	VZMMGHGZQILYKR-BNSCXGBZSA-N	442.461	-1.423	50	1	IAGF	biogenic,in-vitro
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)C[C@@H](O)[C@H]12	2356379399	SMIZUXPJPXRGOS-BXAQHTMKSA-N	440.445	-1.503	50	1	IAGF	
CN1C(=O)[C@H]2NC(SSC3=N[C@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O	27191264	CTLWUGBTXFBVJC-ULAWRXDQSA-N	426.484	-1.277	50	1	IAGF	
N#C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)c1cc(O)c(O)c(O)c1	3942376	SJMDHBXALFKMKG-MJJBDBFRSA-N	427.362	-1.773	50	1	IAGF	
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CN1C(=O)[C@@H]2NC(SSC3=N[C@@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O	40487354	CTLWUGBTXFBVJC-XUTVFYLZSA-N	426.484	-1.277	50	1	IAGF	
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C=C1C(=O)O[C@@H]2/C=C(/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(/C=O)C[C@H](O)[C@@H]12	36374943	SMIZUXPJPXRGOS-JVQHPYLZSA-N	440.445	-1.503	50	1	IAGF	
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NC[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(=O)CBr)C[C@H](N)[C@@H](O)[C@H]2O)[C@@H](N)[C@H](O)[C@H]1O	254134685	XMMTWGDRMALAHL-RHXUSSFWSA-N	443.295	-4.563	50	1	IAGF