smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(Oc3ccc(C(C)=O)cc3)n2)cc1	1046451	VIEFMXGRUHDNBA-UHFFFAOYSA-N	392.367	4.980	5	30	GJBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC[C@H]1c1cccs1	4306729	HGPRPKTZUKHOSL-JTQLQIEISA-N	387.339	4.925	5	30	GJBC	
O=[N+]([O-])c1ccc(COc2ccc(C3SCCS3)cc2[N+](=O)[O-])cc1	2142022	APQUDKXXFNXYBL-UHFFFAOYSA-N	378.431	4.561	5	30	GJBC	
Cc1c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)sc2ccc(Cl)cc12	1040577	CIOZAKSMWKJWJU-UHFFFAOYSA-N	382.850	4.572	5	30	GJBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC[C@@H]1c1cccs1	4306731	HGPRPKTZUKHOSL-SNVBAGLBSA-N	387.339	4.925	5	30	GJBC	
CCOC(=O)c1sc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(C)c2c1C	1037836	UMYLUVDASPIZSO-UHFFFAOYSA-N	389.454	4.896	5	30	GJBC	
O=c1c2cc3[nH]c4c(Cl)cccc4c(=O)c3cc2[nH]c2c(Cl)cccc12	5425409	BFEJTCHFLJECJN-UHFFFAOYSA-N	381.218	4.983	5	30	GJBC	endogenous,in-man
COc1ccc(C(=O)C2=NNC[C@H]2c2c3ccccc3cc3ccccc23)cc1	5320713	OMRNTTDGMGLNHX-QFIPXVFZSA-N	380.447	4.927	5	30	GJBC	
CCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1C	1047414	XAHGQAHNIRYJGO-UHFFFAOYSA-N	392.380	4.706	5	30	GJBC	
Cc1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1	3131793	PNCRRCBAJAQKED-UHFFFAOYSA-N	396.635	4.631	5	30	GJBC	
O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc1	1046449	STVIRZLKIYANMZ-UHFFFAOYSA-N	377.278	4.988	5	30	GJBC	
C[C@@H](N=c1c([N+](=O)[O-])c[nH]c2ccc(Br)cc12)c1ccc(F)cc1	1774020923	JEWFCVFCPVSSDF-SNVBAGLBSA-N	390.212	4.640	5	30	GJBC	
C[N+]1(CC=Cc2ccccc2)CC[N+](C)(Cc2ccc(C(F)(F)F)cc2)CC1	2265279762	MZOGWIGJAIVTJD-UHFFFAOYSA-N	390.493	4.826	5	30	GJBC	
CSc1sc(C(=O)c2cccc([N+](=O)[O-])c2)c2c1C(=O)CC(C)(C)C2	1037780	LMXYGPDCJYITHO-UHFFFAOYSA-N	375.471	4.764	5	30	GJBC	
C[C@@H]1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1	4299899	DNLYKRBIDIHFQR-SNVBAGLBSA-N	375.347	4.784	5	30	GJBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC[C@@H]1CC1(Cl)Cl	4306743	IFXZDNNZYBKKMG-ZCFIWIBFSA-N	388.129	4.518	5	30	GJBC	
COc1oc([C@@H]2C/C(=C\C(C)=C\c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C	13374408	GQKXCBCSVYJUMI-JYRLPTROSA-N	397.427	4.665	5	30	GJBC	
CC(=O)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	5166806	PSWSPFSDVZVVDC-UHFFFAOYSA-N	375.686	4.985	5	30	GJBC	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-]	1033206	IVHPBRAGUZXJRA-UHFFFAOYSA-N	378.228	4.885	5	30	GJBC	
O=[N+]([O-])c1ccc(-c2csc(Cc3ccc(-c4csnn4)cc3)n2)cc1	1035082	KUYWQWKRVIZFCZ-UHFFFAOYSA-N	380.454	4.828	5	30	GJBC	
O=C(Nc1ccc(Cl)cc1)n1nccc1-c1ccc([N+](=O)[O-])cc1Cl	1040569	SLWJHSANNAJFIQ-UHFFFAOYSA-N	377.187	4.845	5	30	GJBC	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc([N+](=O)[O-])c1	1024447	ZEWNZCIWIVNRMT-UHFFFAOYSA-N	384.257	4.946	5	30	GJBC	
Cc1ccc([N+](=O)[O-])c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	4297021	BYZCYLVBNIANLD-UHFFFAOYSA-N	395.651	4.664	5	30	GJBC	
O=[N+]([O-])c1cccc(-c2nnc(/C=C/c3ccc(OC(F)(F)F)cc3)o2)c1	4390619	PJUVKPJPBWAVPM-RMKNXTFCSA-N	377.278	4.714	5	30	GJBC	
CC1(C)C[C@H]2C[C@@](C)(CN2c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C1	100253802	LYMLVKGSIPSIKF-MEDUHNTESA-N	387.358	4.927	5	30	GJBC	
O=[N+]([O-])c1c(Sc2ccccn2)sc(Sc2ccccn2)c1[N+](=O)[O-]	12369221	HFMRTYOHGPBULU-UHFFFAOYSA-N	392.443	4.657	5	30	GJBC	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCC[C@@H]1C3	14824781	SSEUDFYBEOIWGF-CQSZACIVSA-N	393.483	4.548	5	30	GJBC	biogenic,in-vitro
O=C(Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F)C1CC1	1324151	QDERIAPFIDFPJW-UHFFFAOYSA-N	383.351	4.508	5	30	GJBC	
O=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)cc3n2)c1	1040230	SWWJSMSPOREESQ-UHFFFAOYSA-N	384.317	4.990	5	30	GJBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1	1042517	JFICPLGNLTZXBW-UHFFFAOYSA-N	379.212	4.852	5	30	GJBC	
O=C(CCSc1cc(Cl)ccc1Cl)N1CCc2cc([N+](=O)[O-])ccc21	4336006	WYGPQAFBIKOMNK-UHFFFAOYSA-N	397.283	4.973	5	30	GJBC	
O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1	1036300	DTEROUBEWKRJFQ-UHFFFAOYSA-N	379.393	4.675	5	30	GJBC	
COc1ccc(C(=O)C2=NNC[C@@H]2c2c3ccccc3cc3ccccc23)cc1	5320712	OMRNTTDGMGLNHX-JOCHJYFZSA-N	380.447	4.927	5	30	GJBC	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1	1036413	VBNFQAAXNULMMC-UHFFFAOYSA-N	396.424	4.752	5	30	GJBC	
C[C@H]1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1	4299900	DNLYKRBIDIHFQR-JTQLQIEISA-N	375.347	4.784	5	30	GJBC	
O=[N+]([O-])c1ccc(Oc2cc(Br)c(Br)cc2O)cc1	33608050	SOCIRCCLOXVPNG-UHFFFAOYSA-N	388.999	4.618	5	30	GJBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)CC1	4347635	MRYOCASAWVRIGX-UHFFFAOYSA-N	379.382	4.690	5	30	GJBC	
CSc1nnc(SCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)s1	2148629	GQGVNVSPNMAHJJ-UHFFFAOYSA-N	382.517	4.584	5	30	GJBC	
Cc1c(C)c(C)c(C(=O)C2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(C)c1C	20223948	BMOHPALGFQTCEG-UHFFFAOYSA-N	381.476	4.631	5	30	GJBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC[C@H]1CC1(Cl)Cl	4306744	IFXZDNNZYBKKMG-LURJTMIESA-N	388.129	4.518	5	30	GJBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccn3)no2)cc1	1047029	WUKGRXAGZYJKGZ-UHFFFAOYSA-N	390.355	4.508	5	30	GJBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCc1ccc(Cl)cc1	4306591	XYTCYSVJXNIKOX-UHFFFAOYSA-N	389.717	4.830	5	30	GJBC	
Cc1ccc(Sc2cc(C(=O)c3ccccc3C(=O)O)ccc2[N+](=O)[O-])cc1	1036283	GMAQCINFRFMUGI-UHFFFAOYSA-N	393.420	4.984	5	30	GJBC