smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@H]([C@H](C)O)[C@H]2C(C)=O	6004182	LYHBPDNBRGYMJU-OZUAJXCXSA-N	546.528	3.492	5	30	KGBC	biogenic
COc1cc([N+](=O)[O-])c(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	95851359	KJDCJRXGDLNFIA-UHFFFAOYSA-N	575.065	3.098	5	30	KGBC	
Nc1[nH]c(=S)[nH]c(=O)c1C(c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1c(N)[nH]c(=S)[nH]c1=O	8636904	YXGBMRCQYUMKNO-UHFFFAOYSA-N	561.609	3.284	5	30	KGBC	
O=[N+]([O-])c1ccc(ONS(=O)(=O)c2cc(Br)c(Br)s2)c([N+](=O)[O-])c1	8626811	FZCIWVDIPGXRKO-UHFFFAOYSA-N	503.106	3.362	5	30	KGBC	
CO[C@@]1(C)O[C@H]2[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CO[C@@H](OCc3ccccc3)[C@H]2O[C@]1(C)OC	96030279	UWCRVYUXUGBXOU-PAZOTRHDSA-N	503.504	3.203	5	30	KGBC	in-vitro
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3C[C@H](C(=O)N(C)C)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@@H](C)[C@@H]12	504511049	PJGGEFUAFDAJJT-YAUSXSSJSA-N	697.723	3.216	5	30	KGBC	
COC(=O)c1c(OC)ccc(NC(=O)NC(=O)c2c(OC)c(Br)cc([N+](=O)[O-])c2OC)c1OC	2163224	LTYCHLGYUWKZJT-UHFFFAOYSA-N	542.295	3.140	5	30	KGBC	
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@H]([C@@H](C)O)[C@H]2C(C)=O	6004185	LYHBPDNBRGYMJU-FWGMWULZSA-N	546.528	3.492	5	30	KGBC	biogenic
C[C@@H]1C(S[C@@H]2C[C@H](C(=O)N(C)C)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@H](C)O)[C@@H]12	504511048	PJGGEFUAFDAJJT-WCJRCJBCSA-N	697.723	3.216	5	30	KGBC	
O=[N+]([O-])c1ccc(N2N=CN(c3c(S(=O)(=O)O)cccc3S(=O)(=O)O)N2c2ccc(I)cc2)c([N+](=O)[O-])c1	607717072	IJYQCVZNZBZNBS-UHFFFAOYSA-N	676.383	3.208	5	30	KGBC	
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@H]([C@@H](C)O)[C@@H]2C(C)=O	105524199	LYHBPDNBRGYMJU-ISDMBGJFSA-N	546.528	3.492	5	30	KGBC	
O=[N+]([O-])c1ccc(/C=C/c2ccc(-n3nc4cc(S(=O)(=O)O)c5ccccc5c4n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	150345383	ZUALTTRSCLAGBQ-AATRIKPKSA-N	632.610	3.392	5	30	KGBC	
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@H]([C@H](C)O)[C@@H]2C(C)=O	257479192	LYHBPDNBRGYMJU-OBPXBXINSA-N	546.528	3.492	5	30	KGBC	
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3C[C@H](C(=O)N(C)C)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@@H]12	504511047	PJGGEFUAFDAJJT-QZUPHIGJSA-N	697.723	3.216	5	30	KGBC	
COCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCOC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	200950577	XZTBLPFBNKBNOD-UHFFFAOYSA-N	506.514	3.256	5	30	KGBC