smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C#CCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO	86003203	OENNSQAEPFFGAD-UHFFFAOYSA-N	404.412	-1.763	30	50	HAEA	
CC1(C)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)C2=C1SCC(=O)N2	230817047	AKXSDYSKIVXIJA-JCILWVLBSA-N	401.437	-1.587	30	50	HAEA	
CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N	2050024998	MOJMDMCQZIKRPK-LJISPDSOSA-N	408.367	-1.006	30	50	HAEA	
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O	44123615	YYGLCPHONATYBU-FZDIXFNVSA-N	406.391	-1.437	30	50	HAEA	biogenic,in-vitro
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	103540777	JBDMZGKDLMGOFR-CABQPPGUSA-N	410.419	-1.953	30	50	HAEA	biogenic,in-vitro
Cn1c(=O)c2c(nc(N3CCOCC3)n2CC/N=C/N2CCOCC2)n(C)c1=O	8659792	SUYUZMFOSUWODI-CPNJWEJPSA-N	405.459	-1.369	30	50	HAEA	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	8221322	JBDMZGKDLMGOFR-KQSRGDCESA-N	410.419	-1.953	30	50	HAEA	biogenic,in-vitro
O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	110424093	QQGLQYQXUKHWPX-WZIXNSLKSA-N	409.438	-1.105	30	50	HAEA	endogenous,in-man
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O	101172713	YYGLCPHONATYBU-WQANXHIZSA-N	406.391	-1.437	30	50	HAEA	
C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@H]5C(C)=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O	96031590	UCUWZJWAQQRCOR-OKNZMGBLSA-N	408.403	-1.828	30	50	HAEA	biogenic,in-vitro
C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O	96730876	UCUWZJWAQQRCOR-STHQKNPASA-N	408.403	-1.828	30	50	HAEA	biogenic,in-vitro
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N	2050024997	MOJMDMCQZIKRPK-AJNGGQMLSA-N	408.367	-1.006	30	50	HAEA	
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@@]3(C)O[C@H]3[C@@H](O)[C@]12O	70450809	XZVXEPPPQBLGMQ-OUYQRVDMSA-N	420.367	-3.905	30	50	HAEA	biogenic,in-vitro
N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)O	102187483	XECORLGNFRZQKY-FXORJUKFSA-N	417.345	-4.514	30	50	HAEA	
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N	2050024999	MOJMDMCQZIKRPK-XGUBFFRZSA-N	408.367	-1.006	30	50	HAEA	
O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257524662	QQGLQYQXUKHWPX-FGRWCMGDSA-N	409.438	-1.105	30	50	HAEA	endogenous,in-man
CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N	2050025000	MOJMDMCQZIKRPK-ZQDZILKHSA-N	408.367	-1.006	30	50	HAEA	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@]4(C)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O	1772820437	JBDMZGKDLMGOFR-IJPMHDONSA-N	410.419	-1.953	30	50	HAEA	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@]4(O)OC[C@]35[C@H](C[C@H]12)OC(=O)[C@H](O)[C@]5(O)[C@]1(CO1)[C@@H]4O	257485141	MOCOVNGOINOTNW-RXXRRKGHSA-N	424.402	-2.615	30	50	HAEA	biogenic
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@]4(CO4)[C@@H](O)[C@@]4(O)OC[C@@]13[C@H]42	257485142	MOCOVNGOINOTNW-VGCXLDCSSA-N	424.402	-2.615	30	50	HAEA	biogenic
O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	110424097	QQGLQYQXUKHWPX-GIXDWBGYSA-N	409.438	-1.105	30	50	HAEA	endogenous,in-man
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O	31157290	MQLSOVRLZHTATK-PEYNGXJCSA-N	404.368	-1.891	30	50	HAEA	biogenic,in-vitro
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@]4(CO4)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24	255235670	MOCOVNGOINOTNW-NURDAXFGSA-N	424.402	-2.615	30	50	HAEA	
CC1(C)CC(=O)N(CC(=O)NCC#CCNC(=O)CN2C(=O)CC(C)(C)C2=O)C1=O	2325741457	KBHBQPGSQQOZSC-UHFFFAOYSA-N	418.450	-1.208	30	50	HAEA	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@]4(O)OC[C@]35[C@H](C[C@H]12)OC(=O)[C@H](O)[C@]5(O)[C@]1(CO1)[C@H]4O	257485140	MOCOVNGOINOTNW-CBCCXDDTSA-N	424.402	-2.615	30	50	HAEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](n3ncc(=O)n(C)c3=O)O[C@H](CO)[C@H]2O)cc1	1875339010	STMIYGGOKQVMOQ-NGFQHRJXSA-N	413.408	-1.725	30	50	HAEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ncc(=O)n(C)c2=O)cc1	1875339011	STMIYGGOKQVMOQ-NMFUWQPSSA-N	413.408	-1.725	30	50	HAEA	
CC(=O)ON=C1c2nn(CC(N)=O)nc2C(=NOC(C)=O)c2nn(CC(N)=O)nc21	22204458	QJHMYPUAWAXEKT-UHFFFAOYSA-N	418.330	-3.215	30	50	HAEA	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O	1772820440	JBDMZGKDLMGOFR-SKXLIHIFSA-N	410.419	-1.953	30	50	HAEA	
N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1OS(=O)(=O)O)[C@H](O)CO	102187472	WRQFMPHZWNXICI-FXORJUKFSA-N	417.345	-4.514	30	50	HAEA	
O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257524663	QQGLQYQXUKHWPX-QEKIFNHNSA-N	409.438	-1.105	30	50	HAEA	endogenous,in-man
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24	95914215	PKICXNXDFYYYGH-QWRBDCSPSA-N	410.419	-1.748	30	50	HAEA	biogenic,in-vitro
O=C[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1565750547	ABKNGTPZXRUSOI-JFMIBIRXSA-N	414.360	-5.813	30	50	HAEA	biogenic,in-vitro
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H](CO)O[C@H]2n2ncc(=O)n(C)c2=O)cc1	1875339012	STMIYGGOKQVMOQ-ZGKBOVNRSA-N	413.408	-1.725	30	50	HAEA	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@]4(CO4)[C@H](O)[C@@]4(O)OC[C@@]13[C@H]42	257485143	MOCOVNGOINOTNW-YTVSVGIYSA-N	424.402	-2.615	30	50	HAEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](n3ncc(=O)n(C)c3=O)O[C@@H](CO)[C@H]2O)cc1	1875339009	STMIYGGOKQVMOQ-MYPMTAMASA-N	413.408	-1.725	30	50	HAEA