smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=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	2332918088	GSSOIEWPULPKPQ-PFEXTPJWSA-N	630.183	0.116	50	50	KCGA	
CC(C)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	59790792	TZODYIWCRGWHQB-TZNCUMHOSA-N	529.729	0.567	50	50	KCGA	biogenic,in-vitro
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	245224272	UFUVLHLTWXBHGZ-KKJYMGAZSA-N	504.970	0.507	50	50	KCGA	
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=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	2332918086	GSSOIEWPULPKPQ-BOLBSKSFSA-N	630.183	0.116	50	50	KCGA	
CC(=O)OC[C@H]1O[C@H](OCCI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	83261431	GHUHKLKAXBLEAS-OWYFMNJBSA-N	502.254	0.521	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H](Br)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257347637	NLFHLQWXGDPOME-YTQBUCIHSA-N	699.453	0.001	50	50	KCGA	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)[C@H](O)OC2=O	575440740	XOEFANNJIKAWGX-ONMMINQGSA-N	520.531	0.489	50	50	KCGA	biogenic,in-vitro
O=C(CI)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	60291640	LWGLKVINXNMNJX-KEYYUXOJSA-N	542.440	0.413	50	50	KCGA	
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	245224271	UFUVLHLTWXBHGZ-IXKUNYGDSA-N	504.970	0.507	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Br)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257347634	NLFHLQWXGDPOME-AWYJKXDNSA-N	699.453	0.001	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](N=C=S)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257347611	MTFLLKQYSSZQNJ-XJCCECSOSA-N	518.501	0.042	50	50	KCGA	
COc1cc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1	150625765	USUOKNMCONWVSQ-GHLYMGRZSA-N	728.784	0.354	50	50	KCGA	
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)/C(C#N)=C/c1cc2ccc(N3CCC3)cc2oc1=O	1250233928	CLCCMBNDDZVBCA-AWQFTUOYSA-N	555.496	0.866	50	50	KCGA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N\NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	163337436	OBMJQRLIQQTJLR-LBMCFUDOSA-N	750.758	0.390	50	50	KCGA	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)ON1C(=O)CCC1=O	257345222	QEVJWOMRMWJABZ-AFKLWXAFSA-N	751.947	0.780	50	50	KCGA	
C[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCC(=O)NCCOCCOCCNC(=O)CI	60291940	DBOWCCSTSCXTEL-IAGOWNOFSA-N	583.468	0.214	50	50	KCGA	
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	4102185	UFUVLHLTWXBHGZ-MGZQPHGTSA-N	504.970	0.507	50	50	KCGA	biogenic,in-man
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	198128901	OCVWJMGXJXJBCO-YFCXUONISA-N	699.453	0.001	50	50	KCGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc(I)cc(I)c2O)n(C)c1=O	100612029	YTCTXMUXWHJSCU-DENHBWNVSA-N	608.134	0.499	50	50	KCGA	biogenic
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)ON1C(=O)CCC1=O	230290425	QEVJWOMRMWJABZ-SBZVUBOMSA-N	751.947	0.780	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](N=C=S)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257347612	MTFLLKQYSSZQNJ-YVIPBEMWSA-N	518.501	0.042	50	50	KCGA	
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=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	2332918089	GSSOIEWPULPKPQ-YIXAEEPASA-N	630.183	0.116	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](n2cc(N(CCCl)CCCl)c(O)nc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253501024	OXFVFFXYEIIKGB-XQPJFTJZSA-N	582.390	0.489	50	50	KCGA	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)CCl	13551978	PJFSUJMJVYGASC-HKBOAZHASA-N	501.031	0.840	50	50	KCGA	in-vitro
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	102208430	BFGIDNJHOWVNBU-MRHIQRDNSA-N	584.720	0.073	50	50	KCGA	in-vitro
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257347636	NLFHLQWXGDPOME-QKSAMQRRSA-N	699.453	0.001	50	50	KCGA	
C[C@@H]1NC(=O)N[C@H]1CCCCCC(=O)NCCC(=O)NCCOCCOCCNC(=O)CI	60291936	DBOWCCSTSCXTEL-IRXDYDNUSA-N	583.468	0.214	50	50	KCGA	
CCOC(=O)COc1ccc(Br)cc1C=NNC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	252327541	RGQCWTDLJGCLQK-UHFFFAOYSA-N	521.328	0.288	50	50	KCGA	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Br)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150347448	NLFHLQWXGDPOME-VRECAULFSA-N	699.453	0.001	50	50	KCGA	in-vitro
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	150344068	ZQFLLLCTGRIASY-KZDUYQQSSA-N	656.783	0.007	50	50	KCGA	in-vitro
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	137311133	RNCGDQLZIATDOU-ZDRBWGSPSA-N	529.729	0.567	50	50	KCGA	endogenous,in-man
CC(=O)OC[C@@H]1O[C@H](n2cc(N(CCCl)CCCl)c(O)nc2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	253501022	OXFVFFXYEIIKGB-MERXZDIISA-N	582.390	0.489	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](N=C=S)[C@H](N[C@@H]2CC[C@@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257347610	MTFLLKQYSSZQNJ-OEHBCKNSSA-N	518.501	0.042	50	50	KCGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	102187503	RYZCOBJJFCHUFA-FZAQIORDSA-N	582.587	0.857	50	50	KCGA	
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	72400549	BFGIDNJHOWVNBU-JRATXPSKSA-N	584.720	0.073	50	50	KCGA	in-vitro
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	150344069	ZQFLLLCTGRIASY-CJXDPKRBSA-N	656.783	0.007	50	50	KCGA	in-vitro
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257347635	NLFHLQWXGDPOME-OFMVTHFISA-N	699.453	0.001	50	50	KCGA	
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	245224273	UFUVLHLTWXBHGZ-QONVKCEESA-N	504.970	0.507	50	50	KCGA	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O	100102935	LWPHUVGDBNUVHA-GXZWQRSESA-N	575.735	0.713	50	50	KCGA	in-vitro
CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN	97945850	GKXIUVNZWFPOHI-UHFFFAOYSA-N	555.666	0.024	50	50	KCGA	in-vitro
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	101144672	UFUVLHLTWXBHGZ-DKMZTXNHSA-N	504.970	0.507	50	50	KCGA	
COc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-]	4529163	WWHARUBKJHOTOI-NSHDSACASA-N	521.541	0.970	50	50	KCGA	
CCOc1cc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc(Br)c1O	2242848	PRGSNYRTCMPFOD-LSFURLLWSA-N	536.347	0.695	50	50	KCGA	
O=C(CNC(=O)C1CCCCC1)NNC(=O)C1CCC(C(=O)NNC(=O)CNC(=O)C2CCCCC2)CC1	59626475	IOZLZJIFFVSJMX-UHFFFAOYSA-N	534.658	0.481	50	50	KCGA	
C[Si]12O[Si]3(C)O[Si]4(C)O[Si](C)(O1)O[Si]1(C)O[Si](C)(O2)O[Si](C)(O3)O[Si](C)(O4)O1	169806611	SOQGBGSEJYZNPS-UHFFFAOYSA-N	536.956	0.803	50	50	KCGA	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)ON1C(=O)CCC1=O	214943947	QEVJWOMRMWJABZ-BOSRLCDASA-N	751.947	0.780	50	50	KCGA	
O=C(CI)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	60291655	LWGLKVINXNMNJX-GRDNDAEWSA-N	542.440	0.413	50	50	KCGA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	85540119	OBMJQRLIQQTJLR-USGQOSEYSA-N	750.758	0.390	50	50	KCGA	investigational
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)ON1C(=O)CCC1=O	230290432	QEVJWOMRMWJABZ-RLPNJSHFSA-N	751.947	0.780	50	50	KCGA	
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	25756763	UFUVLHLTWXBHGZ-UTNVSNBVSA-N	504.970	0.507	50	50	KCGA	
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCC(=O)NCCOCCOCCNC(=O)CI	60291943	DBOWCCSTSCXTEL-DLBZAZTESA-N	583.468	0.214	50	50	KCGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	102187498	RYZCOBJJFCHUFA-FTXYEERSSA-N	582.587	0.857	50	50	KCGA	
O=C(CI)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	60291645	LWGLKVINXNMNJX-ZQIUZPCESA-N	542.440	0.413	50	50	KCGA	
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	101144676	UFUVLHLTWXBHGZ-PTOHQWCDSA-N	504.970	0.507	50	50	KCGA	
CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	43131754	GZSOKPMDWVRVMG-UHFFFAOYSA-N	579.275	0.520	50	50	KCGA	investigational
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=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	2332918087	GSSOIEWPULPKPQ-FMWKKIILSA-N	630.183	0.116	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](n2cc(N(CCCl)CCCl)c(O)nc2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253501023	OXFVFFXYEIIKGB-RFBJODPTSA-N	582.390	0.489	50	50	KCGA	
COc1nn([C@H](C)C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-]	2858092	WWHARUBKJHOTOI-LLVKDONJSA-N	521.541	0.970	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](n2cc(N(CCCl)CCCl)c(O)nc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253501020	OXFVFFXYEIIKGB-HZKQSDJQSA-N	582.390	0.489	50	50	KCGA	
COc1cc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1	150625762	USUOKNMCONWVSQ-MLCIDIQUSA-N	728.784	0.354	50	50	KCGA	
C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)NCCC(=O)NCCOCCOCCNC(=O)CI	60291931	DBOWCCSTSCXTEL-SJORKVTESA-N	583.468	0.214	50	50	KCGA	
O=C(CI)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	60291649	LWGLKVINXNMNJX-JKIFEVAISA-N	542.440	0.413	50	50	KCGA	
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	198128877	OCVWJMGXJXJBCO-NYVWMLHCSA-N	699.453	0.001	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](N=C=S)[C@H](N[C@@H]2CC[C@@H]([N+](=O)[O-])C[C@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257347609	MTFLLKQYSSZQNJ-NPKXDBGCSA-N	518.501	0.042	50	50	KCGA	
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	198128887	OCVWJMGXJXJBCO-LHCULYAVSA-N	699.453	0.001	50	50	KCGA	
CC(=O)OC[C@@H]1O[C@H](Br)[C@@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	198128913	OCVWJMGXJXJBCO-XUATXCOQSA-N	699.453	0.001	50	50	KCGA	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)[C@@H](O)OC2=O	575440739	XOEFANNJIKAWGX-FBDCYOOZSA-N	520.531	0.489	50	50	KCGA	biogenic,in-vitro