smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	8636687	DAUFZPZNKSHRSS-UHFFFAOYSA-N	443.437	3.295	5	30	IGBC	
COc1ccc2c3c1O[C@H]1[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	2265351683	HDEFFPRTSIAXHT-VVPLWGBKSA-N	448.475	3.274	5	30	IGBC	
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC	8387128	MHWIMXMFLDLOJC-AQTBWJFISA-N	439.468	3.395	5	30	IGBC	
COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)c(Cl)cc([N+](=O)[O-])c1OC	1031375	LPHVNHZHMYUQCS-UHFFFAOYSA-N	439.808	3.245	5	30	IGBC	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1	4481721	RVJXXCDSIYVQHS-UHFFFAOYSA-N	432.889	3.307	5	30	IGBC	
O=C(c1ccc([N+](=O)[O-])o1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	8616611	HXBMFTKKJWDZEN-UHFFFAOYSA-N	428.323	3.467	5	30	IGBC	
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@+]([O-])(Cc2ccc(F)cc2)CCO1	253382520	IMJYXYWPAQJNFA-AKJBCIBTSA-N	437.899	3.103	5	30	IGBC	
O=C(NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1F	8626609	NDOPBJALGCKDCN-UHFFFAOYSA-N	440.353	3.425	5	30	IGBC	
O=C(NC(=S)Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1	1046027	CPXXHFJIPHRYME-UHFFFAOYSA-N	427.223	3.326	5	30	IGBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)c(F)c(F)c(F)c1F	8626761	ZLHTUOLIGCGECP-UHFFFAOYSA-N	435.261	3.269	5	30	IGBC	
COC(=O)c1cnc(Sc2nnc(O)n2-c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1	12370013	UGDKRDDOWMKEPL-UHFFFAOYSA-N	441.347	3.233	5	30	IGBC	
Cc1cc(S(=O)(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c(Cl)cc1Cl	1035968	WAVZGLHNBIGPRK-AWEZNQCLSA-N	433.269	3.184	5	30	IGBC	
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)O)cc1OC	248157222	VZAJSNWFIOPTKS-DFBJGRDBSA-O	430.521	3.482	5	30	IGBC	
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@+]([O-])(Cc2ccc(F)cc2)CCO1	253382522	IMJYXYWPAQJNFA-QMTYFTJSSA-N	437.899	3.103	5	30	IGBC	
O=C(COc1cccc([N+](=O)[O-])c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	13469230	JIMWSHVBEBKGBK-UHFFFAOYSA-N	444.797	3.390	5	30	IGBC	
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)O)cc1OC	301055121	VZAJSNWFIOPTKS-UQBPGWFLSA-O	430.521	3.482	5	30	IGBC	
CSC(=C[N+](=O)[O-])N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1	2265279296	LZKAWURJIUGICL-UHFFFAOYSA-N	437.356	3.082	5	30	IGBC	
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@+]([O-])(Cc2ccc(F)cc2)CCO1	253382521	IMJYXYWPAQJNFA-DXPJPUQTSA-N	437.899	3.103	5	30	IGBC	
COc1ccc2c3c1O[C@H]1[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	2265351682	HDEFFPRTSIAXHT-KMINBXLXSA-N	448.475	3.274	5	30	IGBC	
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)O)cc1OC	250861302	VZAJSNWFIOPTKS-KBMIEXCESA-O	430.521	3.482	5	30	IGBC	
O=C(OCc1ccccc1I)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3127010	XEDCEKSFNMUKOQ-UHFFFAOYSA-N	428.138	3.465	5	30	IGBC	
O=c1c2ccc3c4ccc5c6n(c(=O)c7ccc(c8ccc(c9n1CCN=9)c2c38)c4c75)CCN=6	225421928	RCIDNWPAIBFRQN-UHFFFAOYSA-N	440.462	3.071	5	30	IGBC	
O=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	1030773	DRHUJGZBZFHGMA-UHFFFAOYSA-N	434.330	3.458	5	30	IGBC	
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)O)cc1OC	263618888	VZAJSNWFIOPTKS-CLOONOSVSA-O	430.521	3.482	5	30	IGBC	in-vitro
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1	11182951	LOSQQICCFSLPSF-UHFFFAOYSA-N	429.388	3.061	5	30	IGBC	
Cc1cc(S(=O)(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c(Cl)cc1Cl	1035969	WAVZGLHNBIGPRK-CQSZACIVSA-N	433.269	3.184	5	30	IGBC	
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@+]([O-])(Cc2ccc(F)cc2)CCO1	253382523	IMJYXYWPAQJNFA-YHAMSUFESA-N	437.899	3.103	5	30	IGBC