smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1	128452	DHZPEUPCOWNYIS-AWEZNQCLSA-N	350.352	1.569	5	30	FDBC	
CN1C(=O)c2ccccc2[S@@](=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O	4375728	FSDFWPVCDQKRER-QHCPKHFHSA-N	366.376	1.536	5	30	FDBC	
Cn1c(=O)c2c3nc4ccc(Cl)cc4cc3c(=O)n(C)c2n(C)c1=O	1036806	SJQHDSGTRBSLHA-UHFFFAOYSA-N	356.769	1.291	5	30	FDBC	
CC(=O)Nc1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])o1)NS2(=O)=O	3651542	ASJMNOLNMPFKIA-ZDUSSCGKSA-N	352.328	1.549	5	30	FDBC	
CC(=O)O[C@@H]1C(=C[N+](=O)[O-])CO[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O	2265359991	AZEOAFROQDCKCF-BRWVUGGUSA-N	365.338	1.584	5	30	FDBC	
CN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1)c1ccccc1	4324245	ZHTBYAGEUBAIKN-UHFFFAOYSA-N	355.398	1.775	5	30	FDBC	
Cn1c(N)c([C@@H](C[N+](=O)[O-])c2ccc(Cl)cc2Cl)c(=O)n(C)c1=O	1046082	QNBRUKVSSUHYEQ-VIFPVBQESA-N	373.196	1.382	5	30	FDBC	
C[C@]1(C2OCCO2)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCC2=O)[C@@H]1O	1565504585	YEJOAGQKTQLWHV-VYDXJSESSA-N	364.354	1.143	5	30	FDBC	
CC(=O)O[C@H]1C(=C[N+](=O)[O-])CO[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O	2265359992	AZEOAFROQDCKCF-GVDBMIGSSA-N	365.338	1.584	5	30	FDBC	
CN1C(=O)c2ccccc2[S@](=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O	1044313	FSDFWPVCDQKRER-HSZRJFAPSA-N	366.376	1.536	5	30	FDBC	
CCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O	2032655	UGXWOQHRUHXYIK-UHFFFAOYSA-N	363.373	1.229	5	30	FDBC	
CC(C)[C@@H](Nc1nc(N2CCC[C@@H]2C(=O)O)ccc1[N+](=O)[O-])C(=O)O	17729101	SWXCOMQBIUDZKM-ZYHUDNBSSA-N	352.347	1.564	5	30	FDBC	
O=[N+]([O-])c1ccc(ONS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1	3118387	FXLHKSNMWDNZPM-UHFFFAOYSA-N	357.275	1.914	5	30	FDBC	
CCOC(=O)C(C(=O)OCC)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12	2559202	ACQYZVQSZJTKFQ-UHFFFAOYSA-N	362.338	1.657	5	30	FDBC	
COc1ccccc1OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C	2016313	MDUACGOTINWIEF-UHFFFAOYSA-N	374.466	1.774	5	30	FDBC	
CC(C)[C@H](Nc1nc(N2CCC[C@@H]2C(=O)O)ccc1[N+](=O)[O-])C(=O)O	8952430	SWXCOMQBIUDZKM-PWSUYJOCSA-N	352.347	1.564	5	30	FDBC	
CC(C)Cn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O	5424083	HDKCUVFLXISKKK-UHFFFAOYSA-N	363.373	1.085	5	30	FDBC	
C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	4899727	SHKDQSRRTPLAPP-LRDDRELGSA-N	356.382	1.608	5	30	FDBC	in-vitro
CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	14965653	HQRJJHXKCFABSI-KBPBESRZSA-N	366.443	1.605	5	30	FDBC	
CC(=O)O[C@@H]1[C@H](OCc2ccccc2)OCC(=C[N+](=O)[O-])[C@H]1OC(C)=O	2265359993	AZEOAFROQDCKCF-IXDOHACOSA-N	365.338	1.584	5	30	FDBC	
O=C(NCCCO)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	3138291	XKHRGMJJHAMFMR-UHFFFAOYSA-N	371.305	1.827	5	30	FDBC	
Cc1ccccc1-n1c(N)cc(=O)n(Cc2ccccc2[N+](=O)[O-])c1=O	1040146	YMUBQKQUJXAAHJ-UHFFFAOYSA-N	352.350	1.846	5	30	FDBC	
O=[N+]([O-])c1ccc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1	19834436	JCIBRFXSZLMCNI-UHFFFAOYSA-N	362.411	1.891	5	30	FDBC	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1	20413324	APJJCBYZGGBCRU-UHFFFAOYSA-N	362.411	1.809	5	30	FDBC	
CC(=O)Nc1ccc2c(c1)N[C@@H](c1ccc([N+](=O)[O-])o1)NS2(=O)=O	3651540	ASJMNOLNMPFKIA-CYBMUJFWSA-N	352.328	1.549	5	30	FDBC	
O=C(NC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1)c1ccccc1F	20413311	TWZWGASIWHYKJD-UHFFFAOYSA-N	373.344	1.801	5	30	FDBC	
C[C@]1(C2OCCO2)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCCC2=O)[C@@H]1O	1565504586	YEJOAGQKTQLWHV-ZOBUZTSGSA-N	364.354	1.143	5	30	FDBC	
C[C@]1(C2OCCO2)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCCC2=O)[C@H]1O	1565504584	YEJOAGQKTQLWHV-UXLLHSPISA-N	364.354	1.143	5	30	FDBC	
Cn1c(N)c([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2Cl)c(=O)n(C)c1=O	1046083	QNBRUKVSSUHYEQ-SECBINFHSA-N	373.196	1.382	5	30	FDBC	
Cn1c(=O)c2c3nc4cc(Cl)ccc4cc3c(=O)n(C)c2n(C)c1=O	1044038	RFNDOOOUDYHLDI-UHFFFAOYSA-N	356.769	1.291	5	30	FDBC	
CCc1ccc2cc3c(=O)n(C)c4c(c(=O)n(C)c(=O)n4C)c3nc2c1	1044246	OMMCSYKCTPGMSN-UHFFFAOYSA-N	350.378	1.200	5	30	FDBC	
C[C@]1(C2OCCO2)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCC2=O)[C@H]1O	1565504583	YEJOAGQKTQLWHV-INMHGKMJSA-N	364.354	1.143	5	30	FDBC