smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[P@@H](=O)O	299754644	DKFIZMROIVDXCI-DVTGEIKXSA-N	456.447	2.302	30	30	JEEC	
C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H](C=O)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C	96031159	REIUAHMSPXGTGI-DKXNOWIVSA-N	465.635	2.487	30	30	JEEC	
CCOC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248323036	XJBOQDHLLNCDHU-HNASSTCJSA-N	498.376	2.105	30	30	JEEC	
C=C1[C@@H](N2CN[C@@H]3C(=O)NC(=N)N[C@@H]32)C[C@@H]([Si](C)(C)c2ccccc2)[C@H]1COCc1ccccc1	2265381415	IDGQPWWPSCEBFF-ARXROMJUSA-N	489.696	2.345	30	30	JEEC	
C=C1[C@@H](N2CN[C@@H]3C(=O)NC(=N)N[C@H]32)C[C@H]([Si](C)(C)c2ccccc2)[C@H]1COCc1ccccc1	2265381417	IDGQPWWPSCEBFF-KEOOTSPTSA-N	489.696	2.345	30	30	JEEC	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)[C@@H]12	29134576	MDEMWAXREYWVBU-XIQOGVDFSA-N	464.511	2.317	30	30	JEEC	
N#Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(Cl)ccc2Cl)cc1	1033929	LAHIUNNIJZMTJF-KRWDZBQOSA-N	467.334	2.383	30	30	JEEC	
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	77312041	RNGLREVZONTJLS-LXHROKJGSA-N	460.520	2.447	30	30	JEEC	in-vitro
C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C=O)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C	96031158	REIUAHMSPXGTGI-CQIUYPRVSA-N	465.635	2.487	30	30	JEEC	
C=C1[C@@H](N2CN[C@@H]3C(=O)NC(=N)N[C@@H]32)C[C@H]([Si](C)(C)c2ccccc2)[C@H]1COCc1ccccc1	2265381418	IDGQPWWPSCEBFF-KFEALIJWSA-N	489.696	2.345	30	30	JEEC	
NOS(=O)(=O)c1c(S(=O)(=O)O)cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O	223646920	GMGWRSSXYNYIJT-UHFFFAOYSA-N	480.520	2.032	30	30	JEEC	
CC(=O)Nc1ccc(S(=O)(=O)N=C2SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	2265256430	PMKMZCUWOMVQBX-UHFFFAOYSA-N	496.592	2.086	30	30	JEEC	
CCOC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248323037	XJBOQDHLLNCDHU-KGZKIYMESA-N	498.376	2.105	30	30	JEEC	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C)cc1OC	8636871	CSAMKSGZJVNMJO-BRJLIKDPSA-N	466.473	2.084	30	30	JEEC	
CCCCCCCCCc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1	100301258	HUFXECXTFFUYQG-UHFFFAOYSA-N	454.652	2.259	30	30	JEEC	
CC1=C/C(=C2/C(=O)C(=O)C(c3ccc(N4CCOCC4)s3)=C2O)SC1=[N+]1CCOCC1	96347735	VJTZMEDGRFGCQL-UHFFFAOYSA-O	459.569	2.394	30	30	JEEC	
Cc1ccc(S(=O)(=O)/N=C(\O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	1030284	FMEDEMQOSFQPTG-UHFFFAOYSA-N	451.570	2.288	30	30	JEEC	
CC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(=O)CCC(=O)O)[C@@]12C	137291715	SHJXEFPRRDRRQX-JTUCLMINSA-N	474.550	2.363	30	30	JEEC	
N#Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)ccc2Cl)cc1	1033928	LAHIUNNIJZMTJF-QGZVFWFLSA-N	467.334	2.383	30	30	JEEC	
Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H]3O[C@H]3[C@@H]2C#Cc2ccc3c(c2)OCO3)cc1	2265352153	SVUPICMROSOXSU-UTNQDCAESA-N	483.542	2.340	30	30	JEEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O	38339140	NSUOIXNBPZQTLB-JINKDHKVSA-N	472.534	2.428	30	30	JEEC	
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3snnc3C)CC2)nc1C(F)(F)F	20230293	MKWWKQDSFQVVFW-UHFFFAOYSA-N	454.434	2.271	30	30	JEEC	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C(Br)=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	31334395	MYZDPUZXMFCPMU-LRIWMWCYSA-N	475.326	2.320	30	30	JEEC	in-man
C=CCn1c(SCC(=O)NN2CC(=O)N(c3ccccc3)CC2=O)nnc1-c1cccs1	12340824	UPPRINQITVSCMH-UHFFFAOYSA-N	468.564	2.191	30	30	JEEC	
CO/N=C(\N)c1ccc(CNC(=O)[C@H]2CCN2C(=O)[C@@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1	108647008	XSNMGLZVFNDDPW-MSOLQXFVSA-N	496.898	2.159	30	30	JEEC	
N[C@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O	115694231	ZWPRRQZNBDYKLH-SECBINFHSA-N	489.367	2.374	30	30	JEEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	111880435	YYVCMYBDTCVCJV-YUMUHCJLSA-N	459.624	2.103	30	30	JEEC	
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	116526844	YZEARKLIPBHQHG-UHFFFAOYSA-N	482.655	2.472	30	30	JEEC	
CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4214174	ILZSJEITWDWIRX-FOMYWIRZSA-N	473.610	2.450	30	30	JEEC	biogenic,in-man
CS(=O)(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(F)F	22055665	LIAQHZDWFACWFK-GJYPPUQNSA-N	456.419	2.405	30	30	JEEC	in-vitro
COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C	43771637	KUWFWDWWGSTJTC-UBYQHPLCSA-N	456.480	2.440	30	30	JEEC	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12	238791437	BQJKPVPGCCBIMR-XYJFISCASA-N	456.543	2.346	30	30	JEEC	
COC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@H]1[C@H](C#N)C(=O)OC	1025285	XAKAJFLOGKNULW-WPRPVWTQSA-N	460.078	2.344	30	30	JEEC	
C=CCOC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21	2265362064	WWXJWXVCRYOKLM-NRFANRHFSA-N	464.522	2.455	30	30	JEEC	
O=C1O[C@@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)CN1c1ccc(N2CCOCC2)c(F)c1	607716131	QCNLPTMYSUKEBM-MRXNPFEDSA-N	481.458	2.301	30	30	JEEC	
Cc1ccc(S(=O)(=O)/N=C(\O)NCCCN2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1	19834521	PXTADQUMLBHANW-UHFFFAOYSA-N	486.520	2.208	30	30	JEEC	
COC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@H]1[C@@H](C#N)C(=O)OC	1025283	XAKAJFLOGKNULW-SCZZXKLOSA-N	460.078	2.344	30	30	JEEC	
O=C1O[C@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)CN1c1ccc(N2CCOCC2)c(F)c1	607716130	QCNLPTMYSUKEBM-INIZCTEOSA-N	481.458	2.301	30	30	JEEC	
Cc1ccc(S(=O)(=O)[N@]2[C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O)[C@H](C#Cc4ccc5c(c4)OCO5)[C@H]32)cc1	2265351694	HWERKIQEEMDGFU-XTFFEICLSA-N	483.542	2.028	30	30	JEEC	
CC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(=O)CCC(=O)O)[C@@]12C	137291826	SHJXEFPRRDRRQX-IACMZCRJSA-N	474.550	2.363	30	30	JEEC	
CO/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1	108647005	XSNMGLZVFNDDPW-ROUUACIJSA-N	496.898	2.159	30	30	JEEC	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12	29134570	MDEMWAXREYWVBU-HBOXTWMCSA-N	464.511	2.317	30	30	JEEC	
Cc1ccc(S(=O)(=O)OC[C@H](O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20421599	IPMGZXNCRPWEOK-QGZVFWFLSA-N	459.490	2.297	30	30	JEEC	
C=C1[C@@H](N2CN[C@@H]3C(=O)NC(=N)N[C@H]32)C[C@@H]([Si](C)(C)c2ccccc2)[C@H]1COCc1ccccc1	2265381416	IDGQPWWPSCEBFF-GIDFYXQGSA-N	489.696	2.345	30	30	JEEC	
CC(=O)CCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	299803291	GPXRDVFLCXRYMB-LVZYPKBXSA-N	488.577	2.450	30	30	JEEC	
O=C(COCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O	114598685	VGLPRMPRYXDRGE-UHFFFAOYSA-N	482.489	2.166	30	30	JEEC	
COC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@@H]1[C@H](C#N)C(=O)OC	1025286	XAKAJFLOGKNULW-WCBMZHEXSA-N	460.078	2.344	30	30	JEEC	
CS(=O)(=O)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1(F)F	34405647	LIAQHZDWFACWFK-FCEWJHQRSA-N	456.419	2.405	30	30	JEEC	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@H]12	29134572	MDEMWAXREYWVBU-CYQQTZONSA-N	464.511	2.317	30	30	JEEC	
O=C1CN(c2ccc(I)cc2)C(=O)CN1/N=C/c1ccc([N+](=O)[O-])o1	12368704	WQZZGVUUNIKOEN-REZTVBANSA-N	454.180	2.002	30	30	JEEC	
CO/N=C(/N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1	6717259	XSNMGLZVFNDDPW-ZWKOTPCHSA-N	496.898	2.159	30	30	JEEC	investigational
Cc1ccc(S(=O)(=O)[N@@]2[C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O)[C@H](C#Cc4ccc5c(c4)OCO5)[C@H]32)cc1	2265351693	HWERKIQEEMDGFU-UXAZHSEUSA-N	483.542	2.028	30	30	JEEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[P@@H](=O)O	299754645	DKFIZMROIVDXCI-JQGIEVFVSA-N	456.447	2.302	30	30	JEEC	
C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	2265364143	IMBXEJJVJRTNOW-SXIWFQQHSA-N	474.550	2.219	30	30	JEEC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OP(=O)(O)O)C(=O)CO	81146743	GHIFBBREEIJCOE-CXSFZGCWSA-N	472.446	2.013	30	30	JEEC	
O=C1C=C/C(=C(\c2cccc(C(=O)O)c2)c2ccc(O)c(S(=O)(=O)O)c2)C=C1S(=O)(=O)O	33650302	ZPWSHRVSFWTWCB-UYRXBGFRSA-N	478.456	2.050	30	30	JEEC	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@](C)(O)C[C@@H]3C[C@H](C)[C@@](O)(O3)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	95911291	LYSXXZROYWKWEQ-ZQZQXELWSA-N	480.554	2.188	30	30	JEEC	biogenic,in-vitro
CO/N=C(\N)c1ccc(CNC(=O)[C@H]2CCN2C(=O)[C@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1	108647000	XSNMGLZVFNDDPW-QZTJIDSGSA-N	496.898	2.159	30	30	JEEC	
CCOC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248323038	XJBOQDHLLNCDHU-UKCJKJFHSA-N	498.376	2.105	30	30	JEEC	
COC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@@H]1[C@@H](C#N)C(=O)OC	1025284	XAKAJFLOGKNULW-PSASIEDQSA-N	460.078	2.344	30	30	JEEC	
Cc1ccc(S(=O)(=O)OC[C@@H](O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20421597	IPMGZXNCRPWEOK-KRWDZBQOSA-N	459.490	2.297	30	30	JEEC	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12	29134574	MDEMWAXREYWVBU-AGCPJCMQSA-N	464.511	2.317	30	30	JEEC	
CCOC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248323039	XJBOQDHLLNCDHU-XBDAJRGFSA-N	498.376	2.105	30	30	JEEC