smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC1=C(CO)C(=O)c2c(cc(OC)c(CSC[C@H](NC(C)=O)C(=O)O)c2O)C1=O	83921064	PGMKDNCWQLCJOK-LBPRGKRZSA-N	439.442	0.495	30	30	ICEC	biogenic,in-vitro
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](C=O)[C@H](O)[C@H](C)C/C=C/CO)C(C)C	96029773	LSLBPYHIMCBYGQ-KHHUYVPVSA-N	427.586	0.723	30	30	ICEC	in-vitro
CCCOc1cccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1	8636781	DYXIEGFSIAWALO-BFOYEYIUSA-N	443.464	0.255	30	30	ICEC	
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	242688088	VFQCKFYZNFYLJD-HVMFNXBNSA-N	428.510	0.993	30	30	ICEC	
Cc1ccc(S(=O)(=O)OC[C@@]2(C)O[C@H](n3cnc4c3NC=N[C@H]4N)[C@@H](O)[C@H]2O)cc1	607716812	LRYGHLKRPQZYRN-CZIKEKGBSA-N	437.478	0.017	30	30	ICEC	
O=C(CCc1ccc2n1[B-](F)(F)n1c(ccc1=C1C=CC=[S+]1)=C2)ON1C(=O)CCC1=O	953096149	DPIQWSPHMYACPD-UHFFFAOYSA-N	443.240	0.305	30	30	ICEC	
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	242688092	VFQCKFYZNFYLJD-SPOLIRPYSA-N	428.510	0.993	30	30	ICEC	
Nc1ncnc2c1nc(N/N=C/c1ccnc3ccccc13)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	8637258	MXYYYAAHYYMFPZ-CHPBWRETSA-N	436.432	0.014	30	30	ICEC	
CC(=O)OC[C@H]1O[C@@](Br)(C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34655673	HTTKGSLSIQMYRG-FQKPHLNHSA-N	436.211	0.358	30	30	ICEC	
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C=O)[C@H](OC(C)=O)[C@H](C)CC=O)C(C)C	96029699	VISBGPYNPJUPAI-MTEHYEEQSA-N	441.569	0.944	30	30	ICEC	in-vitro
Cc1ccc(S(=O)(=O)OC[C@@]2(C)O[C@@H](n3cnc4c3NC=N[C@H]4N)[C@@H](O)[C@H]2O)cc1	607716813	LRYGHLKRPQZYRN-DBXHJTGRSA-N	437.478	0.017	30	30	ICEC	
CC(=O)O[C@H]1[C@@H]([C@@H](COC(=O)c2ccccc2)OS(C)(=O)=O)O[C@@H]2OC(C)(C)O[C@H]12	57988284	ASSGEEKBKJCWQS-XLKGFZLASA-N	444.458	0.996	30	30	ICEC	
COC(=O)N[C@@H]1C(c2cc(OC)c3c(c2)OCO3)=CC(=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2265352211	WDWKQZBKZSVGMD-LMMKCTJWSA-N	435.385	0.978	30	30	ICEC	
CNc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	65747853	KTQLKXJOFVMDMQ-REXXEDAASA-N	443.456	0.162	30	30	ICEC	in-vitro
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	242688090	VFQCKFYZNFYLJD-ICBNADEASA-N	428.510	0.993	30	30	ICEC	
Cc1ccc(S(=O)(=O)OC[C@@]2(C)O[C@@H](n3cnc4c3NC=N[C@@H]4N)[C@@H](O)[C@H]2O)cc1	607716811	LRYGHLKRPQZYRN-BBZRVKOSSA-N	437.478	0.017	30	30	ICEC	
Cn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4cc(Br)ccc43)n2C)n(C)c1=O	12340641	IJYDKKZAFVHUKO-UHFFFAOYSA-N	432.238	0.502	30	30	ICEC	
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	242688085	VFQCKFYZNFYLJD-BCYZHJNNSA-N	428.510	0.993	30	30	ICEC	
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C=O)[C@H](O)[C@H](C)C/C=C/CO)C(C)C	96029772	LSLBPYHIMCBYGQ-ZCUHWCTHSA-N	427.586	0.723	30	30	ICEC	in-vitro
C[C@@H](O)C(=O)O[C@@H]1[C@H]2CC[C@H]3[C@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O	100126427	PTPFNNBWQYPEKV-YWPFMVROSA-N	440.533	0.116	30	30	ICEC	
C=C(C)[C@H]1CN(C(C)(C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)[C@H](C(=O)O)[C@H]1CC(=O)O	1774020919	CLLRAADGJQJGES-BHDPODHESA-N	426.466	0.581	30	30	ICEC	
CNc1ccc2c(c1O)C(=O)C1=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3C[C@H]1C2	585123351	KTQLKXJOFVMDMQ-FKDLHGBFSA-N	443.456	0.162	30	30	ICEC	
CC#CCn1c(NCCO)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	214496649	YORIADKXXGJPET-UHFFFAOYSA-N	433.472	0.624	30	30	ICEC	
Cc1ccc(S(=O)(=O)OC[C@@]2(C)O[C@H](n3cnc4c3NC=N[C@@H]4N)[C@@H](O)[C@H]2O)cc1	607716814	LRYGHLKRPQZYRN-UXDQUXDASA-N	437.478	0.017	30	30	ICEC	
C[C@H](O)C(=O)O[C@@H]1[C@H]2CC[C@H]3[C@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O	100126424	PTPFNNBWQYPEKV-XUKWJDOFSA-N	440.533	0.116	30	30	ICEC	
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](C=O)[C@H](OC(C)=O)[C@H](C)CC=O)C(C)C	96029700	VISBGPYNPJUPAI-QDGKJQRMSA-N	441.569	0.944	30	30	ICEC	in-vitro