smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cnc(C(=O)N[C@@H]2CCCCCC=C[C@@H]3C[C@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	1615600350	UAUIUKWPKRJZJV-BZEBSPQDSA-N	765.893	3.637	5	30	KHBC	biogenic
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	95896499	YSSXHRVRZWIAKV-UHFFFAOYSA-N	621.304	3.834	5	30	KHBC	
Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2n3CS2)CC1	100456746	HASCDXUGKRTSSZ-UHFFFAOYSA-N	583.529	3.875	5	30	KHBC	
Cc1cnc(C(=O)N[C@@H]2CCCCCC=C[C@@H]3C[C@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@H]3C[C@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	1615600359	UAUIUKWPKRJZJV-VMSUYBGKSA-N	765.893	3.637	5	30	KHBC	biogenic
Cc1cnc(C(=O)N[C@@H]2CCCCCC=C[C@@H]3C[C@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	1615600369	UAUIUKWPKRJZJV-WKPVZIQSSA-N	765.893	3.637	5	30	KHBC	biogenic
CC(=O)O[C@@H]1[C@H](N2CC[N+](C)(C)CC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H](N5CC[N+](C)(C)CC5)C[C@]4(C)[C@H]3CC[C@@]21C	2265279663	OWWLUIWOFHMHOQ-XYRUHRJLSA-N	602.905	3.634	5	30	KHBC	
CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1	2265279662	OWWLUIWOFHMHOQ-NJSGSPOCSA-N	602.905	3.634	5	30	KHBC	
CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@]45CCN4CC=C[C@@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)c3[nH]c4ccccc4c3CC[N@@+]([O-])(C2)C1	1083078381	RMXAXRWGUNEVQR-RMZWQANBSA-N	840.971	3.530	5	30	KHBC	
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CC[N+](C)([O-])CC2)cc1)c1ccccc1	2242135304	YUQGGFXCZXHSKQ-ZIADKAODSA-N	555.635	3.629	5	30	KHBC	
O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	72132487	HTURFCDSXIXFGP-MHZLTWQESA-N	549.627	3.951	5	30	KHBC	in-vitro
CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3cc4cccc(S(=O)(=O)O)c4cc23)cc1	38611071	ZTXONKZHFZMQNZ-UHFFFAOYSA-N	501.542	3.771	5	30	KHBC	
CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]45CCN4CC=C[C@@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)c3[nH]c4ccccc4c3CC[N@@+]([O-])(C2)C1	1083078380	RMXAXRWGUNEVQR-LHPOVUBFSA-N	840.971	3.530	5	30	KHBC	
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](COP(=O)(OC2CCCCC2)OC2CCCCC2)[C@H](O)[C@H](O)[C@H]1O	100054406	YNUKPCQKWYGQSA-OYTPZHDJSA-N	545.522	3.605	5	30	KHBC	
CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]45CCN4CC=C[C@@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)c3[nH]c4ccccc4c3CC[N@@+]([O-])(C2)C1	1083078379	RMXAXRWGUNEVQR-JDOWNANYSA-N	840.971	3.530	5	30	KHBC	
CC(C)(C)[S@](=O)N[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cc(F)cc(Br)c1	2048485854	AWOFETSWPKTIEC-HOLBHBGLSA-N	522.418	3.568	5	30	KHBC	
CCC(c1c(N)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O)c1c(N)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O	8636834	WDIDSMWWZPEICS-UHFFFAOYSA-N	596.651	3.961	5	30	KHBC	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](O)[C@H](N(C)C)[C@H]3O)c21	223715709	ZHXCTIMNNKVMJM-YVTOXBEXSA-N	521.566	3.577	5	30	KHBC	
CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)c3[nH]c4ccccc4c3CC[N@@+]([O-])(C2)C1	1083078378	RMXAXRWGUNEVQR-AOXBLBNGSA-N	840.971	3.530	5	30	KHBC	
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)c([N+](=O)[O-])c1	33639335	CLBGZSOARTUSBT-UHFFFAOYSA-N	503.225	3.810	5	30	KHBC	
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1	77311849	HUYKQPASBOHHIN-RLXMVLCYSA-N	543.572	3.790	5	30	KHBC	in-vitro
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	150341036	HLLMBZPHTOCJKX-AWCRTANDSA-N	661.712	3.952	5	30	KHBC	
Cc1cnc(C(=O)N[C@@H]2CCCCCC=C[C@@H]3C[C@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	1615600356	UAUIUKWPKRJZJV-PHDAZGMLSA-N	765.893	3.637	5	30	KHBC	biogenic
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	100052867	SUCAEOBOBJPBKG-HBMYTODVSA-N	543.572	3.790	5	30	KHBC	
CC(=O)O[C@@H]1[C@@H](N2CC[N+](C)(C)CC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H](N5CC[N+](C)(C)CC5)C[C@]4(C)[C@H]3CC[C@]12C	2265279661	OWWLUIWOFHMHOQ-ADTSIXRJSA-N	602.905	3.634	5	30	KHBC