smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1	13982474	PGVYYPZKXKGBLD-JKSUJKDBSA-N	462.428	2.744	30	30	JFEC	
C=CCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCO	38637253	FSUNBVHKEPRZEA-UHFFFAOYSA-N	492.650	2.928	30	30	JFEC	
Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)ON[C@@H](N)c1ccc(OS(=O)(=O)N(C)C)cc1	12368972	OBTTUFNMJBRFOH-GOSISDBHSA-N	491.419	2.802	30	30	JFEC	
Cc1ccc(S(=O)(=O)/N=C(\O)NCCCN2CCCN(C(=O)OC(C)(C)C)CC2)cc1	19834515	MVPSCRWUVLRKEJ-UHFFFAOYSA-N	454.593	2.520	30	30	JFEC	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	73223843	WVMINIQLCDVTLH-IVFYTCICSA-N	488.621	2.548	30	30	JFEC	in-vitro
COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(Cl)cc1	8618075	RTVYKODGVWFWOX-BHEJFATLSA-N	484.364	2.817	30	30	JFEC	
COC(=O)CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1	8647911	PILMUCJEOFGEEX-XTQSDGFTSA-N	489.575	2.669	30	30	JFEC	
C[C@H](C(=O)OC(C)(C)C)N1C(=O)/C(=N\NC(N)=S)c2cc(C(=O)c3ccccc3)ccc21	536553460	MIHJLUIQPZFGLN-DHQQEPISSA-N	452.536	2.532	30	30	JFEC	
O=C1C(=O)/C(=C2/CC=[N+]3C=CCC4=C3[C@@H]2C[C@@H](O)C4)C(O)=C1C1=C2C[C@@H](O)CC3=C2N(CC=C3)CC1	263588984	BHXRCBYOJFOVOS-DYTWITJNSA-O	485.560	2.657	30	30	JFEC	
C[C@@H](C(=O)OC(C)(C)C)N1C(=O)/C(=N\NC(N)=S)c2cc(C(=O)c3ccccc3)ccc21	536553463	MIHJLUIQPZFGLN-UBADJDBSSA-N	452.536	2.532	30	30	JFEC	
C=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@@]1(NC(=O)OCc1ccccc1)C(=O)OC	1774020906	BAEHCBKYURUSMS-KMEZTADASA-N	489.569	2.772	30	30	JFEC	
C=C[C@]1(C)C[C@@H](OC(=O)COS(C)(=O)=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	72194452	IKVZCNHNKCXZHZ-PQZCNZKKSA-N	456.601	2.869	30	30	JFEC	
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1COC(C)=O	95909266	NTUFNQHMUNCGDR-SQSLZHQJSA-N	490.549	2.544	30	30	JFEC	biogenic,in-vitro
COc1ccc(Cc2nc(/N=C3\NC(=O)N(C)C3=O)n(C)c2Cc2ccc(OC)c(OC)c2O)cc1	14684298	WVQSYFNWLYCGGT-UHFFFAOYSA-N	493.520	2.545	30	30	JFEC	biogenic
C=C1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CN(CC)CC	267326296	IFXNTPMREPCLFJ-YJECECJMSA-N	485.621	2.616	30	30	JFEC	
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]2c2c(C(=O)O)[nH]c3ccccc23)cc1	2265352150	SONULPVIGXWWLZ-CLQFEJHXSA-N	498.557	2.906	30	30	JFEC	
C[C@@H](O/N=C1\c2ncncc2-c2cc(Br)cc(Br)c21)C(=O)NCCN(C)C	4212188	KIGNRDGJGXIHCH-GYZHTSTMSA-N	497.191	2.817	30	30	JFEC	in-man
COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)S(=O)(=O)C(C)C	2148490	MFHATETVQJSKEF-LICLKQGHSA-N	467.616	2.511	30	30	JFEC	
C=C[C@]1(C)C[C@H](OC(=O)COS(C)(=O)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O	256421858	IKVZCNHNKCXZHZ-CPXJVSHBSA-N	456.601	2.869	30	30	JFEC	
Cn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4ccccc43)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	12340703	NFCOWUVQJCWWCP-UHFFFAOYSA-N	498.330	2.557	30	30	JFEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(OC(=O)c1ccccc1)C(=O)C(O)O	31417928	WOTRZIGJOBXZSH-IIZVWERESA-N	480.557	2.741	30	30	JFEC	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(OC(=O)c1ccccc1)C(=O)C(O)O	31417924	WOTRZIGJOBXZSH-XIAGMOHFSA-N	480.557	2.741	30	30	JFEC	
CCOC(=O)c1cc(C#N)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F	20230312	JKUUNTDEUNGUJY-UHFFFAOYSA-N	468.457	2.660	30	30	JFEC	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1	211620548	LEEFJSUEEPFMRH-UHFFFAOYSA-N	452.382	2.554	30	30	JFEC	
O=C1C(=NNc2ccc(S(=O)(=O)O)c3ccccc23)C=C(S(=O)(=O)O)c2ccccc21	575124649	AWSKACICDGMHRL-UHFFFAOYSA-N	458.473	2.980	30	30	JFEC	
Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)ON[C@H](N)c1ccc(OS(=O)(=O)N(C)C)cc1	12368971	OBTTUFNMJBRFOH-SFHVURJKSA-N	491.419	2.802	30	30	JFEC	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	4216210	WEGNFRKBIKYVLC-QVJFAUEHSA-N	476.541	2.846	30	30	JFEC	biogenic,in-man
C/C(=N\NC(N)=S)c1ccc(OCCCOc2ccc(/C(C)=N/NC(N)=S)cc2)cc1	12369240	VNGQTMAPBTUWEX-KOJZRSEWSA-N	458.613	2.649	30	30	JFEC	
C=C[C@]1(C)C[C@H](OC(=O)COS(C)(=O)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O	256421878	IKVZCNHNKCXZHZ-UBRQBYEVSA-N	456.601	2.869	30	30	JFEC	
Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C	8636868	CNGIAYDMZUMUQC-BHGWPJFGSA-N	485.317	2.830	30	30	JFEC	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	8636883	PGXWAXWDZJBBCA-YSURURNPSA-N	473.320	2.940	30	30	JFEC	
CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	256450707	PJYYBCXMCWDUAZ-AGEIJHFESA-N	464.643	2.739	30	30	JFEC	biogenic
COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(C#N)[C@H]1c1ccc(Cl)cc1	8618076	RTVYKODGVWFWOX-DAIOKFOQSA-N	484.364	2.817	30	30	JFEC	
CCCn1c(=O)c(/C(N)=N/OC(=O)Nc2ccc(OC(F)(F)F)cc2)nn(-c2ccccc2)c1=O	8648535	AFPRNLAVMVNQOC-UHFFFAOYSA-N	492.414	2.572	30	30	JFEC	
CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C	256450718	PJYYBCXMCWDUAZ-RBTJROIRSA-N	464.643	2.739	30	30	JFEC	biogenic
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]2c2c(C(=O)O)[nH]c3ccccc23)cc1	2265352151	SONULPVIGXWWLZ-OMIWWWDHSA-N	498.557	2.906	30	30	JFEC	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	4213327	BYZCJOHDXLROEC-RBWIMXSLSA-N	459.514	2.655	30	30	JFEC	biogenic,in-man
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](Cn3cncn3)O[C@H]2c2ccc(F)cc2F)cc1	96327348	YIYCDBLMMCXSRL-AABGKKOBSA-N	451.451	2.753	30	30	JFEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	96328344	RHQJBSYFEXTDNK-NVKXCAOKSA-N	486.939	2.981	30	30	JFEC	
COc1ccccc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl	8636880	MZPLKIUMYWYKIX-WYMPLXKRSA-N	452.902	2.590	30	30	JFEC	
CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4213506	FWFVLWGEFDIZMJ-FOMYWIRZSA-N	475.626	2.674	30	30	JFEC	biogenic,world
CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C	256450724	PJYYBCXMCWDUAZ-SWKWZQDXSA-N	464.643	2.739	30	30	JFEC	biogenic
C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CN(CC)CC	267326293	IFXNTPMREPCLFJ-WEIJHANHSA-N	485.621	2.616	30	30	JFEC	
O=C1C(=O)/C(=C2/CC=[N+]3C=CCC4=C3[C@@H]2C[C@H](O)C4)C(O)=C1C1=C2C[C@H](O)CC3=C2N(CC=C3)CC1	100107291	BHXRCBYOJFOVOS-BOZXFXPBSA-O	485.560	2.657	30	30	JFEC	
CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	100053199	RVOHFQLIULTWCK-MRKXFKPJSA-N	487.590	2.800	30	30	JFEC	
O=C1C(=O)/C(=C2/CC=[N+]3C=CCC4=C3[C@@H]2C[C@@H](O)C4)C(O)=C1C1=C2C[C@H](O)CC3=C2N(CC=C3)CC1	263588985	BHXRCBYOJFOVOS-RANBGKKQSA-O	485.560	2.657	30	30	JFEC	
C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CN(CC)CC	267326289	IFXNTPMREPCLFJ-OHFVHJCSSA-N	485.621	2.616	30	30	JFEC	
C=C[C@]1(C)C[C@H](OC(=O)COS(C)(=O)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	256421869	IKVZCNHNKCXZHZ-JKCRNPTCSA-N	456.601	2.869	30	30	JFEC	
C[C@H](O/N=C1\c2ncncc2-c2cc(Br)cc(Br)c21)C(=O)NCCN(C)C	72266863	KIGNRDGJGXIHCH-RZJRPUMOSA-N	497.191	2.817	30	30	JFEC	in-man
C=C[C@]1(C)C[C@H](OC(=O)COS(C)(=O)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O	256421886	IKVZCNHNKCXZHZ-XAYIWIPTSA-N	456.601	2.869	30	30	JFEC	
CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1	33650318	MTXOHECJOIIIJM-PHFLZNSYSA-N	460.567	2.737	30	30	JFEC	
CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	256450712	PJYYBCXMCWDUAZ-JEEBPAEBSA-N	464.643	2.739	30	30	JFEC	biogenic
COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2	1857523937	QYCXWOACFWMQFO-WZWZCULESA-N	487.556	2.782	30	30	JFEC	
C=C1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CN(CC)CC	267326286	IFXNTPMREPCLFJ-FCSBABGASA-N	485.621	2.616	30	30	JFEC	
O=C1C(=O)/C(=C2/CC=[N+]3C=CCC4=C3[C@@H]2C[C@H](O)C4)C(O)=C1C1=C2C[C@@H](O)CC3=C2N(CC=C3)CC1	263588983	BHXRCBYOJFOVOS-BQGONRIBSA-O	485.560	2.657	30	30	JFEC	
C=CCOCC(C)(COCCOCCOCCN=[N+]=[N-])COCCOCCOCCN=[N+]=[N-]	2242137816	ZGOPBYKEXACAQZ-UHFFFAOYSA-N	474.559	2.916	30	30	JFEC