smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	102928266	FYOYVFZYPSNUBX-QKNQBKEWSA-N	519.435	3.764	30	30	KHEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)C(F)(F)F)C[C@@]21C	118912874	ILLQPXSUMBKXSU-KQGPZRRTSA-N	530.511	3.580	30	30	KHEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCO)C[C@@H](O)CS(=O)(=O)O	111882740	GDVGKWLZJUOVAW-OPSAWKISSA-N	506.750	3.683	30	30	KHEC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	8648680	WAZCOJBCBIKJNU-NTTIBTAJSA-N	540.590	3.780	30	30	KHEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](OC(=O)C(F)(F)F)C[C@@]21C	263589330	ILLQPXSUMBKXSU-NHVMLSQCSA-N	530.511	3.580	30	30	KHEC	
CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4340262	WYQPLTPSGFELIB-UFXBXTBGSA-N	508.558	3.520	30	30	KHEC	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCO)C[C@H](O)CS(=O)(=O)O	111411727	GDVGKWLZJUOVAW-DHSLYTQISA-N	506.750	3.683	30	30	KHEC	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C(C)(C)C)O1	123517322	FAPMGCFSVXGXMO-FHKBAQRKSA-N	500.632	3.924	30	30	KHEC	
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CCC(=O)O)[C@@]12C	299754601	ACJAKHHKLFFGCN-QSCCUOFISA-N	558.668	3.635	30	30	KHEC	
COC(=O)c1scc(S(=O)(=O)Cc2cccs2)c1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1	3083137	XVONCHVANZJXHO-CJLVFECKSA-N	544.057	3.946	30	30	KHEC	
C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@H](OC)C=CC=C(C)C(O)=NC(=CC1=O)C2=O	263635877	AYUNIORJHRXIBJ-NVHFIQNVSA-N	585.698	3.792	30	30	KHEC	
CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@H](C)/C=C(/C)[C@@H]1OC(=N)O	2265356118	JKUNSLJZECWBAZ-JOIOPCPKSA-N	514.619	3.878	30	30	KHEC	
CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C=O)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)C[C@H](C3)[C@H]1O2	85537112	GLDSBTCHEGZWCV-HLTPFJCJSA-N	822.956	3.534	30	30	KHEC	in-man
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O	100176348	STSGGDGRBYWSDX-UHFFFAOYSA-O	585.403	3.976	30	30	KHEC	
C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@H](OC)C=CC=C(C)C(O)=NC(=CC1=O)C2=O	263635876	AYUNIORJHRXIBJ-JLNAUNLQSA-N	585.698	3.792	30	30	KHEC	
Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)O)=C2	256090408	JMGOORYWTOXUQE-UHFFFAOYSA-N	572.537	3.732	30	30	KHEC	
CCCCN1C(=O)C(C2=NOC(=O)/C2=C\C=C\c2c(C3C(=O)N(CCCC)C(=O)N(CCCC)C3=O)noc2O)C(=O)N(CCCC)C1=O	150347200	XTSPAYOPLXOIBE-TWGYAANKSA-N	682.731	3.714	30	30	KHEC	
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111413824	UIZUTEDYGNRNSW-UHFFFAOYSA-N	507.215	3.572	30	30	KHEC	
O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	102928264	FYOYVFZYPSNUBX-SFHLNBCPSA-N	519.435	3.764	30	30	KHEC	
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	100311535	FZACGOAIMANYDC-UHFFFAOYSA-N	574.774	3.843	30	30	KHEC	
CC(=O)Oc1ccccc1C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	138606635	GYYNSXYFAWGGTO-UQJAHLDFSA-N	554.611	3.686	30	30	KHEC	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O	1857787582	MNXGGTWKTCLFDT-YKUFXHRGSA-N	528.642	3.519	30	30	KHEC	
CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1)[C@H]1CC[C@H](N(C)CCOC)CC1	575440309	ICDSIBRWMLOQHF-WXUXXXNLSA-N	591.797	3.733	30	30	KHEC	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O	1615811074	DIEUZIPSDUGWLD-GVTHMCIISA-N	516.675	3.843	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	253916962	ANZJBCHSOXCCRQ-MWFAWWIXSA-N	738.300	3.834	30	30	KHEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](COS(=O)(=O)c3ccc(C)cc3)N2C(=O)OC(C)(C)C)cc1	206076712	NFZVSALHNZBKJA-BGYRXZFFSA-N	525.645	3.792	30	30	KHEC	
COCCCNc1nc(NCCCOC)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(C)c1C#N	111896680	CRIZTIJORQFEJQ-CYYJNZCTSA-N	521.556	3.729	30	30	KHEC	
COc1ccc(N2C(=O)C(=O)/C(=C(/c3ccccc3)N3CCN(/C(=C4\C(=O)C(=O)N(c5ccc(OC)cc5)C4=O)c4ccccc4)CC3)C2=O)cc1	95725659	KQCOYNVDCJZYSO-FMWAKIAMSA-N	696.716	3.729	30	30	KHEC	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C(C)(C)C)O1	123517527	FAPMGCFSVXGXMO-VAELCBPSSA-N	500.632	3.924	30	30	KHEC	
CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1	207506284	XQFINGFCBFHOPE-UHFFFAOYSA-N	605.824	3.630	30	30	KHEC	in-vitro
CC(=O)Oc1ccccc1C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	123517989	YOFQBOKKLYIOGE-NOQXCBQUSA-N	536.621	3.594	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	95627837	ANZJBCHSOXCCRQ-FKUXLPTCSA-N	738.300	3.834	30	30	KHEC	in-vitro
CC(=O)O[C@H]1C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)/C1=C(\C)[C@H]1CC(C)=C(C)C(=O)O1	136464593	LNGNKHSYFSLHKD-CZVCFZMLSA-N	510.627	3.986	30	30	KHEC	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(C)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	575440186	AWSLLJMDPFJRFT-OMVGEYBCSA-N	727.881	3.509	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	253916950	ANZJBCHSOXCCRQ-GJKWZQIZSA-N	738.300	3.834	30	30	KHEC	
CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@H](C)/C=C(/C)[C@H]1OC(=N)O	2265356116	JKUNSLJZECWBAZ-CHDRYAAQSA-N	514.619	3.878	30	30	KHEC	
CCCCCCCCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	114794532	YJFFPVQHOKPCRV-LKSXOGJWSA-N	518.691	3.622	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	642881791	ANZJBCHSOXCCRQ-XQPHEPNZSA-N	738.300	3.834	30	30	KHEC	
CC#Cc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O	101151084	DTVSAGUUMMWIAK-FRXPANAUSA-N	568.626	3.582	30	30	KHEC	
CC1(C)O[C@H]2[C@H](O[C@@H]3[C@@H](OCc4ccccc4)[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4O[C@H]34)[C@@H](OCc3ccccc3)[C@H]3O[C@H]3[C@H]2O1	2265352062	OWTPRXGMBYINEG-GXQCPRPLSA-N	566.647	3.513	30	30	KHEC	
COC(=O)c1cnc(NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F	2143041	ASNOFVAHMMDKCY-UHFFFAOYSA-N	512.310	3.625	30	30	KHEC	
N/C(CCN(Cc1ccco1)S(=O)(=O)c1cccc2nsnc12)=N\OC(=O)c1ccc(Cl)cc1	8648562	UPIIDHVFNHCSNB-UHFFFAOYSA-N	519.992	3.648	30	30	KHEC	
C/C1=C\[C@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O	299754762	OUMWCYMRLMEZJH-ZNRDUVQSSA-N	528.649	3.832	30	30	KHEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1	20421590	IHZQNINFKDBSIC-RUZDIDTESA-N	500.551	3.893	30	30	KHEC	
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]23)C(=O)c2ccccc21	102928268	FYOYVFZYPSNUBX-IRFCIJBXSA-N	519.435	3.764	30	30	KHEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc(/N=C/N(C)C)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	1774020940	YOXHYNUWWTXEDF-HTEJUNIZSA-N	585.661	3.534	30	30	KHEC	
C=C[C@]1(C)C[C@H](OC(=O)CS[C@@H]2CC[C@H](N)C[C@@H]2O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	504222594	KPVIXBKIJXZQJX-PWIHUPEWSA-N	507.737	3.867	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	263591334	WKPWGQKGSOKKOO-HRMCGWMMSA-N	692.206	3.534	30	30	KHEC	
CC(=O)OC[C@H]1O[C@H](OCC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	255995454	PUCKSOHSQOODDS-QQHFTRTASA-N	660.757	3.803	30	30	KHEC	
COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@H]7C[C@@]78C6=CC(=O)c6[nH]cc(C)c68)cc54)[nH]c13)CCN2C(N)=O	4214250	UOWVMDUEMSNCAV-WYENRQIDSA-N	703.712	3.852	30	30	KHEC	biogenic,in-vitro
C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(O)=NC(=CC1=O)C2=O	263635875	AYUNIORJHRXIBJ-DIYACXTDSA-N	585.698	3.792	30	30	KHEC	
CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@@H](C)/C=C(/C)[C@@H]1OC(=N)O	2265356117	JKUNSLJZECWBAZ-FMYCLGNJSA-N	514.619	3.878	30	30	KHEC	
CC1=CN([C@H]2C[C@H](OS(C)(=O)=O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)CNC1=O	223500677	GPVKMHPMMLCFSZ-UPRLRBBYSA-N	548.661	3.748	30	30	KHEC	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	255262224	RERVSJVGWKIGTJ-XZDPZYTHSA-N	518.691	3.923	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	253916967	ANZJBCHSOXCCRQ-RZSYICDBSA-N	738.300	3.834	30	30	KHEC	
C=CCOCC(COCC=C)(COCC=C)COC(=O)/C=C\C(=O)OCC(COCC=C)(COCC=C)COCC=C	111898532	JTLFNSMMENANMV-YPKPFQOOSA-N	592.726	3.817	30	30	KHEC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	8648679	WAZCOJBCBIKJNU-HQYJEEOUSA-N	540.590	3.780	30	30	KHEC	
COc1cc(/C=N/CCCN2CCN(CCC/N=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	95742769	IJVNVAQYBDAVST-RWRHWQIFSA-N	556.704	3.674	30	30	KHEC	
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	85479855	BTVYFIMKUHNOBZ-WURVRSKISA-N	695.762	3.630	30	30	KHEC	
N[C@@H](CC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)Cc1cc(F)c(F)cc1F	685945694	KEGYDGSEECVTIB-HUUCEWRRSA-N	622.492	3.551	30	30	KHEC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]2(C)[C@@]1(Br)C(=O)CO	34064598	ABWOTFZUTTYNAA-CXSFZGCWSA-N	516.270	3.724	30	30	KHEC	
CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(C)=O)[C@@H](O)CCCC(=O)O	103666490	HUGUTZOOQRSLDK-YHNSFFLRSA-N	625.829	3.505	30	30	KHEC	
NCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS	606533851	CBCQAYOZWOSVAL-UHFFFAOYSA-N	511.766	3.502	30	30	KHEC	
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1C=NOCc1c(F)cccc1Cl	299872394	GPGVQOLLRJUXIH-LLVKDONJSA-N	536.269	3.855	30	30	KHEC	aggregator
O=S(=O)(N(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	103823852	AGKZAFDQVNHYRO-UHFFFAOYSA-N	587.248	3.570	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	150339536	ANZJBCHSOXCCRQ-WBAFYMOFSA-N	738.300	3.834	30	30	KHEC	in-vitro
C=CCO[C@H]1[C@H](O)[C@H](COCc2ccccc2)O[C@@H](Oc2ccc(OC)cc2)[C@H]1N1C(=O)c2ccccc2C1=O	72099494	UGQLXVORDHWCEW-QPNMCIIHSA-N	545.588	3.613	30	30	KHEC	
C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCOS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC	143151519	OFLAGJJEFUTNKU-QFIPXVFZSA-N	516.660	3.731	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	253916956	ANZJBCHSOXCCRQ-MLGBHPQNSA-N	738.300	3.834	30	30	KHEC	
C=CCO[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@@H](Oc2ccc(OC)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O	228902078	UGQLXVORDHWCEW-WQBXQMBKSA-N	545.588	3.613	30	30	KHEC	in-vitro
C=C[C@]1(C)C[C@H](OC(=O)CS[C@@H]2CC[C@H](N)C[C@@H]2O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O	504222593	KPVIXBKIJXZQJX-LPZXZCQQSA-N	507.737	3.867	30	30	KHEC	
C/C(=C\C(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	1857787575	DIEUZIPSDUGWLD-YCNGMYMQSA-N	516.675	3.843	30	30	KHEC	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(O[C@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)ccc4[C@H]3CC[C@@]21C	150363413	ZXMVMOYDVQLQJF-SYDOJFJRSA-N	654.709	3.550	30	30	KHEC	
C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@@H]1O	38139514	OUMWCYMRLMEZJH-LAQBRKCOSA-N	528.649	3.832	30	30	KHEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)C(F)(F)F)C[C@@]21C	118912876	ILLQPXSUMBKXSU-ULTJJPKASA-N	530.511	3.580	30	30	KHEC	
CC(=O)NCC1CCC(CC(=O)[C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(Cl)[C@@H](O)C[C@@]32C)(C(=O)O)CC1	299754796	SETMQQVCRGRXGT-HHRDJVRLSA-N	590.157	3.960	30	30	KHEC	
CC(=O)NCC1CCC(CC(=O)[C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)(C(=O)O)CC1	299754797	SETMQQVCRGRXGT-ROMVIUKVSA-N	590.157	3.960	30	30	KHEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](OC(=O)C(F)(F)F)C[C@@]21C	263589329	ILLQPXSUMBKXSU-FJEVPUEPSA-N	530.511	3.580	30	30	KHEC	
Cc1ccc(S(=O)(=O)N(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)S(=O)(=O)c2ccc(C)cc2)cc1	211549899	XPBPPQONXMBKBR-UHFFFAOYSA-N	528.461	3.582	30	30	KHEC	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(O[C@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)ccc4[C@@H]3CC[C@@]21C	263584718	ZXMVMOYDVQLQJF-NUXBGMSMSA-N	654.709	3.550	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	263591333	WKPWGQKGSOKKOO-GBFKUUBYSA-N	692.206	3.534	30	30	KHEC	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	1615811076	DIEUZIPSDUGWLD-MVYWPZRLSA-N	516.675	3.843	30	30	KHEC	
CC(C)(C)OC(=O)N=C(NOCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	2265347412	XNDOAHHKSYDJAO-OAHLLOKOSA-N	532.635	3.949	30	30	KHEC	
CC1=C\[C@H](CN2CCCCC2)[C@@H](C)OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)\C=C\1	2265378651	PJGBWKBUYSWIGC-FEOZZGGQSA-N	720.005	3.793	30	30	KHEC	
O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]23)C(=O)c2ccccc21	102928267	FYOYVFZYPSNUBX-SVFBPWRDSA-N	519.435	3.764	30	30	KHEC	
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	2265366060	BWQLDBZHBVQNIK-UHFFFAOYSA-N	700.948	3.709	30	30	KHEC	
O=C(O)COCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS	22062083	XMVZGUSQWSVPNT-UHFFFAOYSA-N	526.733	3.628	30	30	KHEC	in-vitro
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCO	111394976	BQQKPNOCOGNCFY-UHFFFAOYSA-N	508.693	3.542	30	30	KHEC	
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O	111423160	OKOCIUJVPQKDLL-UHFFFAOYSA-O	571.376	3.586	30	30	KHEC	in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1	20421592	IHZQNINFKDBSIC-VWLOTQADSA-N	500.551	3.893	30	30	KHEC	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	263589151	FKKVFHDDYXJFFL-VIVOQTQZSA-N	808.926	3.993	30	30	KHEC	
C[C@@H](CC(=O)C[C@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O	1857787581	MNXGGTWKTCLFDT-XWWFSUIQSA-N	528.642	3.519	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	263591335	WKPWGQKGSOKKOO-QQUXDQOXSA-N	692.206	3.534	30	30	KHEC	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)ccc4[C@@H]3CC[C@@]21C	263584717	ZXMVMOYDVQLQJF-IGGZSWMASA-N	654.709	3.550	30	30	KHEC	
C/C(=C\C(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	1857787574	DIEUZIPSDUGWLD-DVCUNJKQSA-N	516.675	3.843	30	30	KHEC	
CC1(C)O[C@H]2[C@@H](O[C@@H]3[C@H](OCc4ccccc4)[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4O[C@H]34)[C@@H](OCc3ccccc3)[C@H]3O[C@H]3[C@H]2O1	2265352063	OWTPRXGMBYINEG-HHDJJDROSA-N	566.647	3.513	30	30	KHEC	
Cc1cc2c(c3oc([C@]4(C)O[C@H]4[C@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(O)c([C@H]3C[C@](C)(N(C)C)[C@H](O)[C@H](C)O3)cc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1C2=O	263589813	RZOFHOWMWMTHDX-PJHDYLMKSA-N	746.854	3.656	30	30	KHEC	
C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	115193490	KPVIXBKIJXZQJX-FCEONZPQSA-N	507.737	3.867	30	30	KHEC	investigational
CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@@H](C)/C=C(/C)[C@H]1OC(=N)O	2265356119	JKUNSLJZECWBAZ-OPHBWAHZSA-N	514.619	3.878	30	30	KHEC	
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	196295992	WJWPVYGUYQUQPF-UHFFFAOYSA-N	524.736	3.642	30	30	KHEC	
O=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F	111901167	PKXOFTHSSGMAGM-UHFFFAOYSA-N	546.201	3.920	30	30	KHEC	
CC1CCN(/C(=N/S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)NN)CC1	13464020	SGIKMOKUFSWWHH-UHFFFAOYSA-N	512.583	3.860	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	263591336	WKPWGQKGSOKKOO-YFMCTCGNSA-N	692.206	3.534	30	30	KHEC	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)ccc4[C@H]3CC[C@@]21C	150363415	ZXMVMOYDVQLQJF-KDRDDORZSA-N	654.709	3.550	30	30	KHEC	
C#CCN(Cc1cc2c(=O)n(C)c(COC(C)=O)nc2cc1Cl)c1ccc(C(=O)N(C)c2cccnc2)cc1	238791151	YICVQBCKBLBOEX-UHFFFAOYSA-N	544.011	3.961	30	30	KHEC	
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1C=NOCc1c(F)cccc1Cl	299872395	GPGVQOLLRJUXIH-NSHDSACASA-N	536.269	3.855	30	30	KHEC	aggregator
C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(O)=NC(=CC1=O)C2=O	263635878	AYUNIORJHRXIBJ-ZXVOBFFWSA-N	585.698	3.792	30	30	KHEC	
C#C[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H]1NS(=O)(=O)c1ccc(C)cc1	2265352253	YMUMWEKMNYXPPG-LCJMHDQGSA-N	589.666	3.876	30	30	KHEC	
C[C@@H](CC(=O)C[C@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	1857787661	RERVSJVGWKIGTJ-FXLQLYSZSA-N	518.691	3.923	30	30	KHEC	
C=C[C@]1(C)C[C@H](OC(=O)CS[C@@H]2CC[C@H](N)C[C@@H]2O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O	504222595	KPVIXBKIJXZQJX-RIHIZSKBSA-N	507.737	3.867	30	30	KHEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	1857524142	UGBPANNIQRLRII-WEWNBMLJSA-N	843.371	4.000	30	30	KHEC	
CC(=O)Oc1ccccc1C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	267326073	GYYNSXYFAWGGTO-KBAAUYCRSA-N	554.611	3.686	30	30	KHEC	
C/C1=C/[C@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](Cc3c[nH]c4ccccc34)[C@H]3[C@H](C)NC(=O)[C@@]23C(=O)/C=C/[C@H](O)[C@H]1O	604936624	IBIPTBJRYGRLIR-FIVGXKKXSA-N	530.665	3.624	30	30	KHEC	
C=C[C@]1(C)C[C@H](OC(=O)CS[C@@H]2CC[C@H](N)C[C@@H]2O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O	504222592	KPVIXBKIJXZQJX-JEBFMUTRSA-N	507.737	3.867	30	30	KHEC	
CC1(C)O[C@H]2[C@H](O[C@@H]3[C@H](OCc4ccccc4)[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4O[C@H]34)[C@@H](OCc3ccccc3)[C@H]3O[C@H]3[C@H]2O1	2265352061	OWTPRXGMBYINEG-BSVAORLSSA-N	566.647	3.513	30	30	KHEC	
CC1(C)O[C@H]2[C@@H](O[C@@H]3[C@@H](OCc4ccccc4)[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4O[C@H]34)[C@@H](OCc3ccccc3)[C@H]3O[C@H]3[C@H]2O1	2265352064	OWTPRXGMBYINEG-OGHINKPASA-N	566.647	3.513	30	30	KHEC	
O=C(/C=C/c1ccc(OCCN2CCOCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1O	38647193	FXJJUOITYWTIIW-XYOKQWHBSA-N	508.596	3.800	30	30	KHEC