smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=P(N[C@@H]1CCS(=O)(=O)C1)(N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1	100838623	SCONGPBLURWJQC-IJLUTSLNSA-N	449.513	-1.575	50	50	IAGA	
O=P(N[C@H]1CCS(=O)(=O)C1)(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1	100838627	SCONGPBLURWJQC-SDDRHHMPSA-N	449.513	-1.575	50	50	IAGA	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1	242389362	ZWNUJTSMIFPUFI-AWEZNQCLSA-N	446.551	-1.118	50	50	IAGA	
O=P(N[C@H]1CCS(=O)(=O)C1)(N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1	100838624	SCONGPBLURWJQC-UTUOFQBUSA-N	449.513	-1.575	50	50	IAGA	
OB(O)c1ccc(-c2nc(-c3ccc(B(O)O)cc3)nc(-c3ccc(B(O)O)cc3)n2)cc1	1848350113	IFDYUPUXDOYIOW-UHFFFAOYSA-N	440.826	-2.088	50	50	IAGA	
O=P(N[C@H]1CCS(=O)(=O)C1)(N[C@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1	263621384	SCONGPBLURWJQC-SRVKXCTJSA-N	449.513	-1.575	50	50	IAGA	
C[C@H](C(=O)NN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1)N1CCOCC1	12364839	DRCOORGPQAWCHY-OAHLLOKOSA-N	436.517	-1.267	50	50	IAGA	
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	16125229	BNRXZEPOHPEEAS-FXQIFTODSA-N	426.473	-2.343	50	50	IAGA	endogenous,in-man
NC(=O)NNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NNC(N)=O)ccc1-2	2690033	PQWKYJKCJFIWQD-UHFFFAOYSA-N	440.463	-1.019	50	50	IAGA	
C[C@@H](C(=O)NN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1)N1CCOCC1	12364838	DRCOORGPQAWCHY-HNNXBMFYSA-N	436.517	-1.267	50	50	IAGA	
NNC(=O)NN1C(=O)c2cc(S(=O)(=O)O)cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O	1585592	OVPVVOAYSGVQSZ-UHFFFAOYSA-N	445.391	-1.401	50	50	IAGA	in-vitro