smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)[C@H]1[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248303991	LMLVYQJCAXSBRY-ZWRJDUBHSA-N	525.801	3.026	30	30	KGEC	
C=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)C[C@@]1(NC(=O)OCc1ccccc1)C(=O)O	1774020918	AXVUPTXGNASZAR-JNMBUGSCSA-N	509.559	3.086	30	30	KGEC	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	1774020845	FCHGJLYPEOOKAB-UVNBROOPSA-N	985.263	3.121	30	30	KGEC	
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1	199099808	RZKSQRIPRKWVBU-HHHXNRCGSA-N	669.818	3.469	30	30	KGEC	in-vitro
CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O	1531862236	NFPWMUOQSJXGGZ-XXSAGVDUSA-N	796.156	3.050	30	30	KGEC	
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc2c1OCO2	256429055	LCJHAHVVYAVVPA-LJWNLINESA-N	510.539	3.165	30	30	KGEC	
CCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H](O)CO)[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O	263584570	WPMQVKVJYYAQSK-RFDPFLLZSA-N	548.670	3.362	30	30	KGEC	
NC(N)=NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN([C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	150339391	RSJAXPUYVJKAAA-RCDGGPPNSA-N	896.066	3.285	30	30	KGEC	in-vitro
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	2265369559	FZYOVNIOYYPUPY-NJJKTQONSA-N	822.953	3.426	30	30	KGEC	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C	263589715	PYBFXJMIKJNNAJ-GZYHAVPISA-N	616.792	3.092	30	30	KGEC	
CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O	1531862235	NFPWMUOQSJXGGZ-UODCSFEZSA-N	796.156	3.050	30	30	KGEC	
CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	256630777	ZOLQDWANVNOXBK-RPLZSAQXSA-N	805.874	3.468	30	30	KGEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=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)OCC(=O)O2	253690221	RAFHKEAPVIWLJC-UUDRJVHYSA-N	753.798	3.174	30	30	KGEC	
CC(C)(C)NC(=S)N/N=C/c1cc(I)cc(I)c1O	12339105	ANRCAJAAQXFTRY-GIDUJCDVSA-N	503.147	3.198	30	30	KGEC	
O=C1CCCN(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)O1	1565503644	SOLZWVNGPWAEKI-UHFFFAOYSA-N	565.286	3.160	30	30	KGEC	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	4213831	PSCNNGGPKIBAHB-WFVOKNHCSA-N	651.819	3.041	30	30	KGEC	biogenic,in-man
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@]2(O)[C@](C)(O)C1=O	267327367	KZVOPAQDRLYEAP-SFKZQZMESA-N	512.555	3.293	30	30	KGEC	
COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)S(=O)(=O)c1ccccc1	2148479	JGVVPXLNDNRXRV-DEDYPNTBSA-N	501.633	3.162	30	30	KGEC	
CCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H](O)CO)[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O	263584571	WPMQVKVJYYAQSK-VJNNQTCJSA-N	548.670	3.362	30	30	KGEC	
C#CCN(Cc1cc2c(=O)n(C)c(CO)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1	72107303	LYLSVBJJUVIZMD-UHFFFAOYSA-N	501.974	3.044	30	30	KGEC	
NOS(=O)(=O)c1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O	135976727	YYLGECXMGRPQAR-UHFFFAOYSA-N	539.525	3.142	30	30	KGEC	
CC[C@@H]1OC(=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](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC	504231646	JTSDBFGMPLKDCD-KODZHBONSA-N	869.147	3.341	30	30	KGEC	
C[C@@H]1C[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@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1	267326100	HBLWCWSTOFNBPO-XIPFUZMYSA-N	515.553	3.103	30	30	KGEC	
CCOC(=O)COc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C)cc1	8636884	NATODEKTCWTBMG-KVSWJAHQSA-N	559.410	3.177	30	30	KGEC	
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2	8234267	JAQJQYMDHBSCKO-JDVVNZBPSA-N	532.674	3.317	30	30	KGEC	in-vitro
CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	256630753	ZOLQDWANVNOXBK-HCJCFLLZSA-N	805.874	3.468	30	30	KGEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=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)OCC(=O)O2	253690214	RAFHKEAPVIWLJC-PFTWAYKYSA-N	753.798	3.174	30	30	KGEC	
CC(C)(C)CNC(=S)N/N=C/c1cc(I)cc(I)c1O	8626571	WVODUSGSRQBLSE-UBKPWBPPSA-N	517.174	3.446	30	30	KGEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[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	2265305253	QWPXBEHQFHACTK-DRMZDNNRSA-N	565.063	3.117	30	30	KGEC	
CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O	2265381538	TYYIFWXTQAQRHI-MDWYKHENSA-N	828.006	3.158	30	30	KGEC	
CCCCOC(=O)CNC(=O)OCCCCC#CC#CCCCCOC(=O)NCC(=O)OCCCC	5812376	UAAJKZAEABTTGV-UHFFFAOYSA-N	508.612	3.473	30	30	KGEC	
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]42C)O3)cc2c1OCO2	256429052	LCJHAHVVYAVVPA-HFLBTKGNSA-N	510.539	3.165	30	30	KGEC	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@]2(C)OS(=O)(=O)c2ccc(C)cc2)cc1	100063092	WZXMOMIPUUKUQK-QZKLAINISA-N	590.672	3.373	30	30	KGEC	
CCOC(=O)[C@H]1[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248303989	LMLVYQJCAXSBRY-VOGVJGKGSA-N	525.801	3.026	30	30	KGEC	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O	267327372	KZVOPAQDRLYEAP-WRQXQEEMSA-N	512.555	3.293	30	30	KGEC	
CCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H](O)CO)[C@@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O	263584572	WPMQVKVJYYAQSK-XRVDZLCPSA-N	548.670	3.362	30	30	KGEC	
C[N+](C)(C)CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100176726	PHLQZHXBMDKUNG-UHFFFAOYSA-O	557.349	3.495	30	30	KGEC	
CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O	2265369614	PLEGMCYXNQPJNV-CBJRDFOVSA-N	932.284	3.004	30	30	KGEC	
CC(=O)Oc1ccccc1C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	585138965	CVRKKRJINWSRNT-KVSKPBMRSA-N	540.584	3.440	30	30	KGEC	
NC(N)=NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN([C@@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	150339395	RSJAXPUYVJKAAA-DQMMNQMOSA-N	896.066	3.285	30	30	KGEC	in-vitro
C=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)C[C@@]1(NC(=O)OCc1ccccc1)C(=O)OC	1774020930	QFKXUOIOLKRIDF-GTFGCAHESA-N	523.586	3.174	30	30	KGEC	
COC(=O)[C@H](C)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)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	255197521	AZCYOYBNOUOOJJ-ICOUBGQFSA-N	544.685	3.399	30	30	KGEC	
C/C(=N\c1c(I)cc(I)c(C(=O)NC[C@H](C)C(=O)O)c1I)N1CCOCC1	4213576	OUMSIYHSIIRHKR-HYRFOYPHSA-N	711.076	3.333	30	30	KGEC	in-man
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C	253500173	DGIGXLXLGBAJJN-CUKFCYDZSA-N	560.728	3.293	30	30	KGEC	
CCOC(=O)[C@H]1[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248303988	LMLVYQJCAXSBRY-RAZVHJQOSA-N	525.801	3.026	30	30	KGEC	
CS(=O)(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(=O)c3ccccc3)[C@H]12	100047836	UTNWDWBEMQWFMW-OFOQQJIRSA-N	579.627	3.096	30	30	KGEC	
CC[C@@H]1OC(=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](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	504231649	JTSDBFGMPLKDCD-ORNCLTSWSA-N	869.147	3.341	30	30	KGEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C	2265369560	FZYOVNIOYYPUPY-XBBDLNLKSA-N	822.953	3.426	30	30	KGEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=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)OCC(=O)O2	253690194	RAFHKEAPVIWLJC-CDPVHSOCSA-N	753.798	3.174	30	30	KGEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[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	2265305254	QWPXBEHQFHACTK-KJWUTSEFSA-N	565.063	3.117	30	30	KGEC	
O=C(NCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)OCC1[C@@H]2CCC#CCC[C@@H]12	606241394	NISHVKOYJUQOBR-HIILVWPSSA-N	500.636	3.351	30	30	KGEC	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C	253500175	DGIGXLXLGBAJJN-GWCGXDBRSA-N	560.728	3.293	30	30	KGEC	
C#CCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc(=N)cc-3oc3cc(N)ccc23)c(C(=O)O)c1	606235254	JXQJIYQBZLRJHC-UHFFFAOYSA-N	587.629	3.394	30	30	KGEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[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	2265305255	QWPXBEHQFHACTK-OMVICGJOSA-N	565.063	3.117	30	30	KGEC	
CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(N)=O	1531862234	NFPWMUOQSJXGGZ-JHZNVTALSA-N	796.156	3.050	30	30	KGEC	
COC(=O)[C@@H](C)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)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	605706696	AZCYOYBNOUOOJJ-QIHCIAIISA-N	544.685	3.399	30	30	KGEC	
CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O	73240311	MKTMIPAPOLDOQT-QAYSIJLNSA-N	502.648	3.202	30	30	KGEC	in-vitro
CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(N)=O	1531862237	NFPWMUOQSJXGGZ-ZQPTVKGJSA-N	796.156	3.050	30	30	KGEC	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@]2(O)[C@@](C)(O)C1=O	267327361	KZVOPAQDRLYEAP-DSHFNLIUSA-N	512.555	3.293	30	30	KGEC	
CC[C@@H]1OC(=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](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC	504231648	JTSDBFGMPLKDCD-NSIZFDLASA-N	869.147	3.341	30	30	KGEC	
COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(OC)c(C)c(O)c3c2C(=O)C(SC)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)C3=O	2265381412	WZCNXFSCUFEMGW-DXCIXMSSSA-N	743.872	3.201	30	30	KGEC	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3917499	YCISZOVUHXIOFY-HKXOFBAYSA-N	559.400	3.462	30	30	KGEC	in-man
CC#Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H](O)[C@H]2OC)c(=O)[nH]c1=O	101151085	LVHXICIDKOYPHH-PBAMLIMUSA-N	598.652	3.207	30	30	KGEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[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	231539939	QWPXBEHQFHACTK-KLSUHSOHSA-N	565.063	3.117	30	30	KGEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C	2265369561	FZYOVNIOYYPUPY-ZIIGXGRKSA-N	822.953	3.426	30	30	KGEC	
COC(=O)c1cc(CN2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc(C(=O)OC)c1	504291597	MUDMRDNXNSYMOE-UHFFFAOYSA-N	534.610	3.193	30	30	KGEC	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C	253500170	DGIGXLXLGBAJJN-CIDXQXSZSA-N	560.728	3.293	30	30	KGEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[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	2265305256	QWPXBEHQFHACTK-QBHZWPKOSA-N	565.063	3.117	30	30	KGEC	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@]2(C)OS(=O)(=O)c2ccc(C)cc2)cc1	100063097	WZXMOMIPUUKUQK-FMVBRQDBSA-N	590.672	3.373	30	30	KGEC	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C	255260215	PYBFXJMIKJNNAJ-GLWILYKISA-N	616.792	3.092	30	30	KGEC	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)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	2265366061	FZYOVNIOYYPUPY-CSSULOQPSA-N	822.953	3.426	30	30	KGEC	
CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@H]4O)C[C@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O	2265369615	PLEGMCYXNQPJNV-UKIBKGLBSA-N	932.284	3.004	30	30	KGEC	
N#Cc1ccc(COC[C@@H]2O[C@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1	299817043	ZXGGCBQORXDVTE-WWOUZDQESA-N	556.410	3.035	30	30	KGEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1	217344804	MBODWAULVMWNDB-KGWLDMEJSA-N	541.597	3.355	30	30	KGEC	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)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	2265366063	FZYOVNIOYYPUPY-ULFSLIMDSA-N	822.953	3.426	30	30	KGEC	
CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	256630763	ZOLQDWANVNOXBK-QIUAQIRBSA-N	805.874	3.468	30	30	KGEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C	2265369562	FZYOVNIOYYPUPY-ZUEULMJNSA-N	822.953	3.426	30	30	KGEC	
CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCN(Cc2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1	504800365	ZEPCPNXUCHPQCN-UHFFFAOYSA-N	507.544	3.226	30	30	KGEC	
CCOC(=O)c1cc(C#N)c(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc1C(F)(F)F	20230315	IFHMMZPGLUJNGL-UHFFFAOYSA-N	502.902	3.313	30	30	KGEC	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)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	2265366064	FZYOVNIOYYPUPY-VATUHKKMSA-N	822.953	3.426	30	30	KGEC	
COC1=C(C2=C(OC)C(=O)c3cc4oc(C)cc(=O)c4c(O)c3C2=O)C(=O)c2c(cc3oc(C)cc(=O)c3c2O)C1=O	1765151	VSWWTKVILIZDGX-UHFFFAOYSA-N	570.462	3.187	30	30	KGEC	biogenic
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC	255218556	HSZLKTCKAYXVBX-DVFIWFOFSA-N	899.129	3.286	30	30	KGEC	
CCCCCCCC[Sn](OC(=O)/C=C\C(=O)OCC)(OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC	196565545	ACKAZRMDLVXHDX-XUHIWKAKSA-K	661.289	3.273	30	30	KGEC	
CCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H](O)CO)[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O	263584569	WPMQVKVJYYAQSK-MGUUAAOPSA-N	548.670	3.362	30	30	KGEC	
O=C(NCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)OC[C@H]1[C@H]2CCC#CCC[C@H]21	1857791956	NISHVKOYJUQOBR-XUHLDYCGSA-N	500.636	3.351	30	30	KGEC	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=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	261112814	IHHAOHNZEKYBLG-WLSIYKJHSA-N	820.937	3.234	30	30	KGEC	
CNC(=O)COc1ccc(-c2c(C#N)c(NC(=O)c3cccc(C[C@H](N)C(=O)O)c3)n3c(nc4ccccc43)c2C#N)cc1	1857523965	MLNOOVGSMCJSCE-DEOSSOPVSA-N	587.596	3.229	30	30	KGEC	
N#C[C@]1(c2ccc(F)cc2)CC[C@H](N2CCC3(CC2)C(=O)N(CC(N)=O)CN3c2ccc(F)cc2)CC1	100369922	HVWIHGNIDIIREZ-JIBACQESSA-N	507.585	3.295	30	30	KGEC	in-man
CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	256630793	ZOLQDWANVNOXBK-ZTLRGTACSA-N	805.874	3.468	30	30	KGEC	
COC(=O)c1scc(S(=O)(=O)Cc2cccs2)c1N/N=C(\C#N)S(=O)(=O)c1cccs1	3083135	GLMWPAFPYVZVGE-CPNJWEJPSA-N	515.641	3.354	30	30	KGEC	
CCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	100048244	JGFIEQXFILUYQO-FXEFVXDJSA-N	501.617	3.190	30	30	KGEC	
CNC(=O)COc1ccc(-c2c(C#N)c(NC(=O)c3cccc(C[C@@H](N)C(=O)O)c3)n3c(nc4ccccc43)c2C#N)cc1	2048485869	MLNOOVGSMCJSCE-XMMPIXPASA-N	587.596	3.229	30	30	KGEC	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	97943318	NTAHMPNXQOYXSX-WKSONYIQSA-N	810.982	3.085	30	30	KGEC	in-vitro
O=C(NCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)OCC1[C@@H]2CCC#CCC[C@@H]12	606241400	NISHVKOYJUQOBR-MOUTVQLLSA-N	500.636	3.351	30	30	KGEC	
C/C(=N\c1c(I)cc(I)c(C(=O)NC[C@@H](C)C(=O)O)c1I)N1CCOCC1	72266856	OUMSIYHSIIRHKR-IMOSQQSRSA-N	711.076	3.333	30	30	KGEC	in-man
CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O	2265369613	PLEGMCYXNQPJNV-AHOCDMQMSA-N	932.284	3.004	30	30	KGEC	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	95742910	CSILPXNRFFZFSV-FPCALVHFSA-N	626.727	3.237	30	30	KGEC	
C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1	888087053	XUMALORDVCFWKV-LJQANCHMSA-N	528.576	3.240	30	30	KGEC	
O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21	144548241	NIPUTGPBPLFCFM-UHFFFAOYSA-N	509.373	3.165	30	30	KGEC	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)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	2265366062	FZYOVNIOYYPUPY-DNFCTICSSA-N	822.953	3.426	30	30	KGEC	
C[C@@H]1C[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@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1	123504769	HBLWCWSTOFNBPO-STSYBKACSA-N	515.553	3.103	30	30	KGEC	
CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1OC)C2=O	8214601	PLTGBUPHJAKFMA-RCZMPJGQSA-N	558.672	3.334	30	30	KGEC	
CC[C@@H]1OC(=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](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	504231647	JTSDBFGMPLKDCD-NKZFMEPMSA-N	869.147	3.341	30	30	KGEC	
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)C=CC(=O)[C@]42C)O3)cc2c1OCO2	256429062	LCJHAHVVYAVVPA-PUHABZHSSA-N	510.539	3.165	30	30	KGEC	
CCOC(=O)[C@H]1[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248303990	LMLVYQJCAXSBRY-ZSBSYDTGSA-N	525.801	3.026	30	30	KGEC	
CC(=O)Oc1ccccc1C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	196046218	CVRKKRJINWSRNT-WIONDFDJSA-N	540.584	3.440	30	30	KGEC	
N/C(CCN(Cc1ccco1)S(=O)(=O)c1cccc2nsnc12)=N\OC(=O)Nc1ccccc1	8648560	WFXTYIWJGPFESD-UHFFFAOYSA-N	500.562	3.386	30	30	KGEC	
CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@H]4O)C[C@@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O	2265369616	PLEGMCYXNQPJNV-ZUHGHFPASA-N	932.284	3.004	30	30	KGEC	
CN(C)C=CC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)n(Cc2ccc(F)cc2)c1=O	2265278922	YPKCYSKDSIABBN-UHFFFAOYSA-N	525.890	3.422	30	30	KGEC	
N#Cc1ccc(COC[C@@H]2O[C@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1	299817042	ZXGGCBQORXDVTE-WTMJVXIESA-N	556.410	3.035	30	30	KGEC	
CCOC(=O)c1cc(C#N)c(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F	20230317	XHUSXKQLDPXATC-UHFFFAOYSA-N	502.902	3.313	30	30	KGEC	
CCOC(=O)c1cc(C#N)c(/N=N/c2cc(OCC)c(N(CCO)CCO)cc2NC(C)=O)c([N+](=O)[O-])c1	103833536	PVPWCBYYQWZPQP-BYYHNAKLSA-N	528.522	3.207	30	30	KGEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=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)OCC(=O)O2	253690204	RAFHKEAPVIWLJC-MMCYVTKSSA-N	753.798	3.174	30	30	KGEC	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2\CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5	8214618	AJPSBXJNFJCCBI-YOHUGVJRSA-N	650.776	3.275	30	30	KGEC	in-vitro
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc2c1OCO2	256429047	LCJHAHVVYAVVPA-BPXGVECKSA-N	510.539	3.165	30	30	KGEC	
O=C(NCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)OCC1[C@H]2CCC#CCC[C@H]12	606241399	NISHVKOYJUQOBR-IIDPJMFPSA-N	500.636	3.351	30	30	KGEC