smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)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)CO	257355266	ZQQORYRYZAOOQC-YWBJOKQFSA-N	379.318	-4.164	30	50	GAEA	
C[S@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	254297254	MEFKEPWMEQBLKI-XLLODJCISA-O	399.453	-1.922	30	50	GAEA	in-vitro
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	257372899	YAVGDTPEUHQIRH-HSGUFVSESA-N	386.372	-1.139	30	50	GAEA	
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)O)[C@H]1CC(=O)O	238761851	RGTONEMDTVVDMY-GRTPNEQMSA-N	390.341	-1.979	30	50	GAEA	
C#CCOCCOCCOCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	257355146	NKSPHILIVROOQP-MZBWOGCUSA-N	391.417	-2.370	30	50	GAEA	
C#CCOCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	216450933	NKSPHILIVROOQP-UUAJXVIYSA-N	391.417	-2.370	30	50	GAEA	
C#CCOCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	216450986	NKSPHILIVROOQP-HMDCTGQHSA-N	391.417	-2.370	30	50	GAEA	
O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	72400004	NWHAVGHJSKQCHH-SECBINFHSA-N	388.354	-1.055	30	50	GAEA	in-vitro
CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	256099228	FGYNENQLWILFLQ-YTXYLKQKSA-N	383.350	-5.411	30	50	GAEA	
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	25666115	VRVOBJIFEIPKTI-GEJOOGBSSA-N	375.399	-1.146	30	50	GAEA	
CC(=O)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)CO	257355265	ZQQORYRYZAOOQC-RDMKVUJOSA-N	379.318	-4.164	30	50	GAEA	
C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	4214738	MEFKEPWMEQBLKI-TYYLHDHTSA-O	399.453	-1.922	30	50	GAEA	endogenous,world
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCNC(=O)C1	272682945	LHTOZCVJCONVNV-LBPRGKRZSA-N	379.442	-1.227	30	50	GAEA	
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@H](O)[C@H]2[C@@]13C	49785214	NWNMAVFXIRDAPM-RELKVJPISA-N	396.436	-1.086	30	50	GAEA	biogenic,in-vitro
CN1CC(=O)OB(c2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)OC(=O)C1	169804538	WDGUCEFOPMPYPL-UHFFFAOYSA-N	387.950	-2.859	30	50	GAEA	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccccc32)O[C@H](CO)[C@@H](O)[C@@H]1O	334160952	PMEWYBCTKMWTEN-FFRZSZGFSA-N	379.369	-1.673	30	50	GAEA	
CO[C@@H]1O[C@H](CNC(C)=O)[C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@@H]1NC(C)=O	4565675	BYNFPOCUPRZQKJ-XVIXHAIJSA-N	396.418	-1.725	30	50	GAEA	
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C/CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	44460325	MMMUDYVKKPDZHS-UILUOFJKSA-N	396.436	-1.556	30	50	GAEA	
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	100656514	AALORNCJXUQNQW-CJRYBXIDSA-N	379.318	-4.164	30	50	GAEA	
C[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCNS(=O)(=O)CC1	1875318281	MZDNVKFGLTXWCF-JTQLQIEISA-N	386.455	-1.125	30	50	GAEA	
O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	2573773	NWHAVGHJSKQCHH-VIFPVBQESA-N	388.354	-1.055	30	50	GAEA	in-vitro
C/C=C/C#CC#CC[C@@H](O)[C@@H](/C=C/CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	252506571	WAKRBLURQDBFHL-MXFZCOKBSA-N	396.436	-1.556	30	50	GAEA	biogenic,in-vitro
CC(C)C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O	255978135	IBMVEYRWAWIOTN-XQQFMLRXSA-N	384.481	-1.026	30	50	GAEA	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCNC(=O)C1	272682943	LHTOZCVJCONVNV-GFCCVEGCSA-N	379.442	-1.227	30	50	GAEA	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	101135935	VRVOBJIFEIPKTI-HYFYGGESSA-N	375.399	-1.146	30	50	GAEA	
C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	95644664	MEFKEPWMEQBLKI-FARSBDHMSA-O	399.453	-1.922	30	50	GAEA	in-vitro
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)CO	255961553	AALORNCJXUQNQW-DWTAVYPPSA-N	379.318	-4.164	30	50	GAEA	
C#CCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	257355149	NKSPHILIVROOQP-WRQOLXDDSA-N	391.417	-2.370	30	50	GAEA	
C#CCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	257355150	NKSPHILIVROOQP-ZHCJQAHYSA-N	391.417	-2.370	30	50	GAEA	
C[S@@+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13522357	MEFKEPWMEQBLKI-FQUGXGABSA-O	399.453	-1.922	30	50	GAEA	endogenous,in-man
CCC#CCN1C[C@@H](NC(=O)Cn2ccc(=O)[nH]c2=O)C[C@H]1C(=O)NCC	96149107	FDAUGKJEYZEJCW-KBPBESRZSA-N	375.429	-1.355	30	50	GAEA	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccccc32)O[C@H](CO)[C@H](O)[C@H]1O	334160953	PMEWYBCTKMWTEN-HIHXZOJVSA-N	379.369	-1.673	30	50	GAEA	
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	255961555	AALORNCJXUQNQW-RKWSDKBRSA-N	379.318	-4.164	30	50	GAEA	
C/C=C/C#CC#C[C@H](O)[C@H](/C=C/CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	44460324	MMMUDYVKKPDZHS-JETFSXAJSA-N	396.436	-1.556	30	50	GAEA	
C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	12371978	MEFKEPWMEQBLKI-YWQCAMLESA-O	399.453	-1.922	30	50	GAEA	in-vitro
C[S@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	254297245	MEFKEPWMEQBLKI-VYMNENEOSA-O	399.453	-1.922	30	50	GAEA	in-vitro
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	19893747	VRVOBJIFEIPKTI-XLFUENPSSA-N	375.399	-1.146	30	50	GAEA	
C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	95644663	MEFKEPWMEQBLKI-VOQVMQACSA-O	399.453	-1.922	30	50	GAEA	in-vitro
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	4095728	CSKKDSFETGLMSB-NRZPKYKESA-N	388.369	-1.777	30	50	GAEA	biogenic,in-vitro
C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	12371977	MEFKEPWMEQBLKI-WDXCNCEWSA-O	399.453	-1.922	30	50	GAEA	in-vitro
CC(=O)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)CO	257355263	ZQQORYRYZAOOQC-FFGITTSTSA-N	379.318	-4.164	30	50	GAEA	
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	256099221	FGYNENQLWILFLQ-NLFUGIIXSA-N	383.350	-5.411	30	50	GAEA	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccccc32)O[C@H](CO)[C@@H](O)[C@H]1O	334160955	PMEWYBCTKMWTEN-WRAOMTJLSA-N	379.369	-1.673	30	50	GAEA	
CO[C@@H]1O[C@@H](CNC(C)=O)[C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@@H]1NC(C)=O	4565677	BYNFPOCUPRZQKJ-ODXJTPSBSA-N	396.418	-1.725	30	50	GAEA	
CC(C)C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O	60580087	IBMVEYRWAWIOTN-YNEHKIRRSA-N	384.481	-1.026	30	50	GAEA	biogenic
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	257347841	VRVOBJIFEIPKTI-DGMCESFYSA-N	375.399	-1.146	30	50	GAEA	
CC(=O)N[C@@H](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	12496932	HESSGHHCXGBPAJ-ZBELOFFLSA-N	383.350	-5.411	30	50	GAEA	endogenous,in-man
C[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCNS(=O)(=O)CC1	1875318282	MZDNVKFGLTXWCF-SNVBAGLBSA-N	386.455	-1.125	30	50	GAEA	
O=C(CCN1C(=O)C=CC1=O)NCCOCCC(=O)ON1C(=O)CCC1=O	202858080	QXGYXAOYQWRQRZ-UHFFFAOYSA-N	381.341	-1.568	30	50	GAEA	in-vitro
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO	255961554	AALORNCJXUQNQW-IHAYDGJGSA-N	379.318	-4.164	30	50	GAEA	
O=C(CCS(=O)CCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	224003327	XJSVVHDQSGMHAJ-UHFFFAOYSA-N	388.354	-1.270	30	50	GAEA	in-vitro
C#CCOCCOCCOCCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	257355147	NKSPHILIVROOQP-NNXHMXCWSA-N	391.417	-2.370	30	50	GAEA	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	256099225	FGYNENQLWILFLQ-XNWFIVEFSA-N	383.350	-5.411	30	50	GAEA	
O=C(CCOCCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	110715789	IIXXEVQHRSMNOB-UHFFFAOYSA-N	398.368	-1.042	30	50	GAEA	
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	256099219	FGYNENQLWILFLQ-BQFMPQANSA-N	383.350	-5.411	30	50	GAEA	
CO[C@@H]1O[C@H](CNC(C)=O)[C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O	37245860	BYNFPOCUPRZQKJ-DHGKCCLASA-N	396.418	-1.725	30	50	GAEA	
C#CCOCCOCCOCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	257355145	NKSPHILIVROOQP-FIDHJVLJSA-N	391.417	-2.370	30	50	GAEA	
CO[C@@H]1O[C@@H](CNC(C)=O)[C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O	37245863	BYNFPOCUPRZQKJ-RYMFRWLXSA-N	396.418	-1.725	30	50	GAEA	
CC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O	39797693	IBMVEYRWAWIOTN-RWMBFGLXSA-N	384.481	-1.026	30	50	GAEA	biogenic
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccccc32)O[C@H](CO)[C@H](O)[C@@H]1O	334160954	PMEWYBCTKMWTEN-PJHIYXJXSA-N	379.369	-1.673	30	50	GAEA	
C[S@+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13522362	MEFKEPWMEQBLKI-XSNYTKKPSA-O	399.453	-1.922	30	50	GAEA	endogenous,in-man
CC(=O)N[C@H]1[C@H](O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O	31539879	WCIQTQUMKQRLKV-ZTGOBPNGSA-N	383.350	-5.411	30	50	GAEA	
C#CCOCCOCCOCCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	257355148	NKSPHILIVROOQP-VIQHNZTISA-N	391.417	-2.370	30	50	GAEA	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@H](OC)C[C@H]21	59587075	RAYZRCGMIDUTKS-RJFLBQOQSA-N	388.369	-1.619	30	50	GAEA	biogenic,in-vitro
CC(=O)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)CO	257355264	ZQQORYRYZAOOQC-PBEIJECPSA-N	379.318	-4.164	30	50	GAEA	
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCNC(=O)C(F)(F)F	82013655	OKLUSVKQOCPUNW-IVZWLZJFSA-N	376.291	-1.504	30	50	GAEA	
O=C(NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)C(F)(F)F	117826904	HCKMZBZCHQQZRJ-IVZWLZJFSA-N	377.275	-1.793	30	50	GAEA	
C/C=C/C#CC#C[C@H](O)[C@@H](/C=C/CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	44460322	MMMUDYVKKPDZHS-IGKGXJCDSA-N	396.436	-1.556	30	50	GAEA	
C[S@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	254297257	MEFKEPWMEQBLKI-YLMPMJOSSA-O	399.453	-1.922	30	50	GAEA	in-vitro
C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	4228231	MEFKEPWMEQBLKI-FCKMPRQPSA-O	399.453	-1.922	30	50	GAEA	endogenous,world
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	257372898	YAVGDTPEUHQIRH-CESPZGDDSA-N	386.372	-1.139	30	50	GAEA	
C/C=C/C#CC#C[C@@H](O)[C@@H](/C=C/CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	44460323	MMMUDYVKKPDZHS-MXFZCOKBSA-N	396.436	-1.556	30	50	GAEA	biogenic,in-vitro
C[S@@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	139339614	MEFKEPWMEQBLKI-WTCFZSAVSA-O	399.453	-1.922	30	50	GAEA	in-vitro