smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)O[C@@H]1[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(C)=O	575124399	JYMOPIWZWABELF-UHDSXZAQSA-N	400.405	0.687	30	30	HCEC	
Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@@H]4O[S@@](=O)O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351687	HPCNDTJNDRCURA-BPQAPMMVSA-N	401.462	0.633	30	30	HCEC	
C#C/C(=C(C(=O)OC)/C(C(=O)OC)=C(/CC(=O)OC)C(=O)OC)c1ccccn1	4363295	MLQRUOVVXFVFGR-UNZYHPAISA-N	401.371	0.847	30	30	HCEC	
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@@H](O)c2cnn(-c3ccccc3)n2)cc1	12504760	WHXCEDUFWVSHQA-FHWLQOOXSA-N	419.459	0.736	30	30	HCEC	
CC1=N[C@@]2(C(=O)CO)[C@@H](C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96029903	GUUSJROCWMOQNZ-MVSBGRNRSA-N	415.486	0.963	30	30	HCEC	
COc1cc(Cl)ccc1N/C=C1/C(=O)c2c(n(C)c(=O)n(C)c2=O)N(C)C1=O	100292973	KWPBUIVHIFRARW-NTMALXAHSA-N	404.810	0.901	30	30	HCEC	
C[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	96030228	RVBSTEHLLHXILB-GFSQTRBGSA-N	408.466	0.867	30	30	HCEC	in-vitro
C=CCN1CC[C@]23c4c5ccc(OS(=O)(=O)O)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5	575418473	PAJPQFFSQUPZNW-DQEVTTJGSA-N	407.444	0.777	30	30	HCEC	in-vitro
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)cc1	3871167	JBDNXJYWAILXSS-BFHYXJOUSA-N	405.436	0.771	30	30	HCEC	
Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3[C@@H]4O[S@](=O)O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351688	HPCNDTJNDRCURA-GVSWTVEYSA-N	401.462	0.633	30	30	HCEC	
Cc1[nH]n(-c2ccccc2)c(=O)c1NN=C1C=C([N+](=O)[O-])C=C(S(=O)(=O)O)C1=O	2265369558	FSRILUABTDKTRP-UHFFFAOYSA-N	419.375	0.757	30	30	HCEC	
CC(=O)O[C@@H]1[C@@H](O)[C@@]23C[C@@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@](C)(O)C3	44388387	ASDPUXKPNOGLSZ-CRRNJOFASA-N	410.507	0.756	30	30	HCEC	
CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(C)=O)cc2)c(=O)n1CC	100031635	RYAIHMVWLHVQGU-MLRDEFNWSA-N	400.460	0.976	30	30	HCEC	
CC(=O)O[C@H]1[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(C)=O	106047070	JYMOPIWZWABELF-OVYGPGRDSA-N	400.405	0.687	30	30	HCEC	
CC1=N[C@]2(C(=O)CO)[C@@H](C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96029902	GUUSJROCWMOQNZ-OBZRQWTBSA-N	415.486	0.963	30	30	HCEC	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CO[C@H](O2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	77291257	JYMOPIWZWABELF-NQNKBUKLSA-N	400.405	0.687	30	30	HCEC	in-vitro
N#C/C(c1nc(O)c2ccccc2n1)=c1\[nH]c(=C2C(=O)NC(=O)NC2=O)c2ccccc12	111889070	LXTSYFWAWPPLKN-DTQAZKPQSA-N	424.376	0.056	30	30	HCEC	
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)[C@@H](O)c2cnn(-c3ccccc3)n2)cc1	12504758	WHXCEDUFWVSHQA-GBESFXJTSA-N	419.459	0.736	30	30	HCEC	
Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3[C@@H]4O[S@@](=O)O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351689	HPCNDTJNDRCURA-RAQUAPJPSA-N	401.462	0.633	30	30	HCEC	
O=C(CCOCCOCCNC(=O)OCc1ccccc1)ON1C(=O)CCC1=O	725240056	WBBHBHVWSBTEFN-UHFFFAOYSA-N	408.407	0.943	30	30	HCEC	
CC1=N[C@]2(C(=O)CO)[C@H](C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96029900	GUUSJROCWMOQNZ-OSGYTCGBSA-N	415.486	0.963	30	30	HCEC	
COc1cc2c(c(O)c1CSC[C@H](NC(C)=O)C(=O)O)C(=O)C(CO)=CC2=O	2013690	XMGJRXDFMZYRQG-LBPRGKRZSA-N	409.416	0.521	30	30	HCEC	biogenic,in-vitro
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@H](O)c2cnn(-c3ccccc3)n2)cc1	4206864	WHXCEDUFWVSHQA-OTWHNJEPSA-N	419.459	0.736	30	30	HCEC	
CC1=N[C@@]2(C(=O)CO)[C@H](C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96029901	GUUSJROCWMOQNZ-SZKVEILQSA-N	415.486	0.963	30	30	HCEC	
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)[C@H](O)c2cnn(-c3ccccc3)n2)cc1	4206868	WHXCEDUFWVSHQA-IPMKNSEASA-N	419.459	0.736	30	30	HCEC	
Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@@H]4O[S@](=O)O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351690	HPCNDTJNDRCURA-RXGQYRQSSA-N	401.462	0.633	30	30	HCEC	
CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O	106047067	JYMOPIWZWABELF-WRQOLXDDSA-N	400.405	0.687	30	30	HCEC	
CC1=N[C@]2(C(=O)CO)[C@H](C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96031668	GUUSJROCWMOQNZ-WXOOBKSBSA-N	415.486	0.963	30	30	HCEC	in-vitro
CCCCCCCCCCCCNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	103830519	SXMIVKFBYRPWAI-YSTOQKLRSA-N	420.591	0.439	30	30	HCEC	
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@@H](COC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O	3956722	RVKZVHNCKXHCFT-QJPTWQEYSA-N	404.441	0.067	30	30	HCEC