smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	255993645	OZDNESASKLVYBG-YNTZCUSBSA-N	504.970	0.507	50	30	KCGC	
O=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(NC(=O)CBr)cc2)CN(CC(=O)O)CC1	150353019	GNTDHMNLBPOHHM-UHFFFAOYSA-N	658.547	0.129	50	30	KCGC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1	301054883	OBMJQRLIQQTJLR-OZAZGLPHSA-N	750.758	0.390	50	30	KCGC	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	575124105	UFUVLHLTWXBHGZ-BJIWOGRZSA-N	504.970	0.507	50	30	KCGC	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2	255999605	RNCGDQLZIATDOU-MNWMBMHPSA-N	529.729	0.567	50	30	KCGC	endogenous,in-man
C/C(=C(/CCO)S[S@](=O)/C(CCO)=C(\C=O)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	100096278	HDOLSKQCWOTVKJ-ABNZIZFZSA-N	592.704	0.469	50	30	KCGC	
O=C(CCOCCOCCSSCCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	1857524137	SHKDNSCVDLMKCN-UHFFFAOYSA-N	580.634	0.429	50	30	KCGC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	301054882	OBMJQRLIQQTJLR-IXJMLNCPSA-N	750.758	0.390	50	30	KCGC	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2OP(=O)(O)O)N(C)C1	102209140	OZDNESASKLVYBG-IXKUNYGDSA-N	504.970	0.507	50	30	KCGC	
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](OOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccnc2ccc(OC)cc12	100069395	RSMQVVFKFFQAFW-UIGGNZKFSA-N	518.563	0.092	50	30	KCGC	
CC(=O)OC[C@H]1O[C@H](O)[C@@](CCI)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1565503838	RWYHOXPDTLTVEA-OWYFMNJBSA-N	502.254	0.257	50	30	KCGC	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C[C@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	5811149	WUTLOXOGFQPKLT-DJKVCXMVSA-N	630.183	0.260	50	30	KCGC	biogenic
CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	201330080	NLFHLQWXGDPOME-FOUBXHCKSA-N	699.453	0.001	50	30	KCGC	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	575231695	OZDNESASKLVYBG-QONVKCEESA-N	504.970	0.507	50	30	KCGC	
COCCOCCO[Si](CCCOC[C@H]1CO1)(OCCOCCOC)OCCOCCOC	200064791	BAPRPWHVXHPSHD-NRFANRHFSA-N	500.658	0.770	50	30	KCGC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCSSCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	306146113	BFGIDNJHOWVNBU-APNQJHFZSA-N	584.720	0.073	50	30	KCGC	
COCCOCCO[Si](CCCOC[C@@H]1CO1)(OCCOCCOC)OCCOCCOC	200064758	BAPRPWHVXHPSHD-OAQYLSRUSA-N	500.658	0.770	50	30	KCGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(F)F)[C@@H](O)[C@H]1O	263584723	ZZISVGPUIIMZRH-IOSLPCCCSA-N	509.192	0.436	50	30	KCGC	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]2O)N(C)C1	575231934	ZMGZEXFHZBYORP-KKJYMGAZSA-N	504.970	0.507	50	30	KCGC	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2	255999604	RNCGDQLZIATDOU-ARAZSQDJSA-N	529.729	0.567	50	30	KCGC	endogenous,in-man
CC(=O)OC[C@](C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)=O	150345782	XPIWMIBLKUMFTP-BFGNKNHRSA-N	659.641	0.884	50	30	KCGC	
COCCOCCOCCO[Si](OCCOCCOCCOC)(OCCOCCOCCOC)OCCOCCOCCOC	196234837	DYBLTIAFXZBWPG-UHFFFAOYSA-N	680.858	0.207	50	30	KCGC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	301054884	OBMJQRLIQQTJLR-ZZUZCUNRSA-N	750.758	0.390	50	30	KCGC	
CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C	223473582	CZFJPWXBJXGGHH-BCAOEVRMSA-N	707.826	0.096	50	30	KCGC	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	256015987	ZMGZEXFHZBYORP-GNMHTQMASA-N	504.970	0.507	50	30	KCGC	
O=C(CCCCC(=O)OCC(CO)(CO)CBr)OCC(CO)(CO)CBr	100524652	YWPGGFNXFNQBEJ-UHFFFAOYSA-N	508.200	0.365	50	30	KCGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)CP(=O)(Cl)Cl)[C@@H](O)[C@H]1O	223733263	DJNJAAORCLIEJY-IOSLPCCCSA-N	542.102	0.975	50	30	KCGC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCSSCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	102208436	BFGIDNJHOWVNBU-NEULZYRMSA-N	584.720	0.073	50	30	KCGC	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	575124113	UFUVLHLTWXBHGZ-QKBHXOOVSA-N	504.970	0.507	50	30	KCGC	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77284995	OCVWJMGXJXJBCO-VRECAULFSA-N	699.453	0.001	50	30	KCGC	in-vitro
O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)NCCOCCOCCOCCOCCC(=O)NCc1ccc(-c2nncnn2)cc1	1857524140	TVJRYTCIZCBJRI-UHFFFAOYSA-N	723.831	0.891	50	30	KCGC	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C[C@@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	5811151	WUTLOXOGFQPKLT-QQIKKZTESA-N	630.183	0.260	50	30	KCGC	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2	255999606	RNCGDQLZIATDOU-PZELGXHYSA-N	529.729	0.567	50	30	KCGC	endogenous,in-man
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2OP(=O)(O)O)N(C)C1	575231694	OZDNESASKLVYBG-KKJYMGAZSA-N	504.970	0.507	50	30	KCGC	
C/C(=C(/CCO)S[S@@](=O)/C(CCO)=C(\C=O)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	100096277	HDOLSKQCWOTVKJ-WRJMHFOUSA-N	592.704	0.469	50	30	KCGC	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N2	299754828	WSJVAPAQFLTCDD-ZDRBWGSPSA-N	529.729	0.567	50	30	KCGC	
CC(=O)OC[C@@](C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)=O	2265358113	XPIWMIBLKUMFTP-VPNCTUESSA-N	659.641	0.884	50	30	KCGC	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OS(C)(=O)=O)[C@H]2Br)c(=O)[nH]c1=O	34015708	TYGRJSYKLKIVNF-IXYNUQLISA-N	503.327	0.708	50	30	KCGC	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	575231932	ZMGZEXFHZBYORP-KFOALDOQSA-N	504.970	0.507	50	30	KCGC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1	301054881	OBMJQRLIQQTJLR-BJVKUXKUSA-N	750.758	0.390	50	30	KCGC	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](OP(=O)(O)O)[C@H]2O)N(C)C1	102209127	ZMGZEXFHZBYORP-IXKUNYGDSA-N	504.970	0.507	50	30	KCGC