smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(NN1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C1=O)c1ccncc1	658057	MAQLDDBJABVCRE-QFKVYABISA-N	440.415	2.007	5	50	IEBA	
COC(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc([N+](=O)[O-])c1	19831341	VUFPBMNDSXDLIM-UHFFFAOYSA-N	427.413	2.068	5	50	IEBA	
Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	239321973	IZGZOOROLFHLJL-OFDAHSHWSA-N	440.452	2.461	5	50	IEBA	
C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1	229460815	QAAFXXJJKNVMMM-RQJABVFESA-N	431.445	2.016	5	50	IEBA	
Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1	2950676	PLWBYFKPYLOSOG-UHFFFAOYSA-N	449.470	2.295	5	50	IEBA	
Cc1nn(Cc2ccc(-c3nnc(S)n3CCCN3CCOCC3)o2)c(C)c1[N+](=O)[O-]	2791133	CVZMVYZGEVDIAU-UHFFFAOYSA-N	447.521	2.319	5	50	IEBA	
COC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)ccc1Cl	2856692	FYFJMLPJQALAEZ-UHFFFAOYSA-N	441.849	2.440	5	50	IEBA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9226709	RDZGIKJWJSKLIR-CQSZACIVSA-N	435.458	2.022	5	50	IEBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)Nc1ccccc1	253486903	AWYOOIYUHHQJBN-FUMNGEBKSA-N	445.435	2.256	5	50	IEBA	
Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	9662593	VBLNVCNUQLZEKJ-UHFFFAOYSA-N	437.456	2.482	5	50	IEBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1	9494216	DHXNYPUSFZPJSV-WPNIOXTASA-N	435.461	2.316	5	50	IEBA	
CN1CCN(c2cc(N3CCN(C(=O)Cc4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1	12416762	WVMYNVFPXBSIDF-UHFFFAOYSA-N	441.507	2.377	5	50	IEBA	
COc1ccc(OC)c(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1	1146940	VIJPGBUJAPEYTB-UHFFFAOYSA-N	439.446	2.025	5	50	IEBA	
CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1	9526124	AXMRDMCPHVTJJU-UHFFFAOYSA-N	427.486	2.390	5	50	IEBA	
Cc1nn(Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c(C)c1[N+](=O)[O-]	656468	VBEGDYOIYWHPHY-UHFFFAOYSA-N	427.417	2.241	5	50	IEBA	
O=C(NC[C@@H]1c2ccccc2CCN1C(=O)Cn1cnc([N+](=O)[O-])n1)C1CCCCC1	1022367	DAEBLOFIIVIRPM-GOSISDBHSA-N	426.477	2.009	5	50	IEBA	
O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)OCCO2	16428084	OXYMBVRWHMTGEE-UHFFFAOYSA-N	428.470	2.203	5	50	IEBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=CC=C[C@H]3[C@@H]2C1=O	198218501	AWYOOIYUHHQJBN-MUGJNUQGSA-N	445.435	2.256	5	50	IEBA	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](Nc1ncccn1)C(Cl)(Cl)Cl	8434966	ZEXHXVOGJFGTRX-JTQLQIEISA-N	438.659	2.424	5	50	IEBA	in-vitro
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1	8767722	SMLFIGCFFGPMEB-WPNIOXTASA-N	435.461	2.316	5	50	IEBA	
O=C(CC[C@H]1CCOC1)NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	225855531	IYBJUWGDTQKLCI-QMMMGPOBSA-N	425.232	2.118	5	50	IEBA	
CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	2854529	VEYBPPUIMPEOJG-UHFFFAOYSA-N	434.474	2.139	5	50	IEBA	
CN(C)c1cc(F)c(C(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@@H]2CO)cc1[N+](=O)[O-]	253421603	YNTNRRYFXCQTIL-VQIMIIECSA-N	430.480	2.413	5	50	IEBA	
Cc1cc(Br)c([N+](=O)[O-])cc1S(=O)(=O)N1CC[C@@H](CN2CCOCC2)C1	170603730	HIODWICRIXBPOE-ZDUSSCGKSA-N	448.339	2.009	5	50	IEBA	
O=c1/c(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)sc2nc3cc(Br)cnc3n12	6456710	YUVNDBDLVMXQLO-SILLCRNTSA-N	447.226	2.251	5	50	IEBA	
O=C(NCc1ccc(CN2CCCCC2)cc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	12429213	MLGVPCOCHDZAPM-UHFFFAOYSA-N	425.449	2.139	5	50	IEBA	
NC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1	170601953	AQYZPKFZKWKGPX-UHFFFAOYSA-N	426.351	2.475	5	50	IEBA	
COC(=O)CNC(=O)C1(Nc2ccc([N+](=O)[O-])cc2)CCN(C(=O)OC(C)(C)C)CC1	1772572478	HWMYTCULCBMPCO-UHFFFAOYSA-N	436.465	2.066	5	50	IEBA	
Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC(CO)(NC(=O)OC(C)(C)C)CC2)cc1C	225546022	UXHLQOZZNMCESV-UHFFFAOYSA-N	443.522	2.252	5	50	IEBA	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](Nc1ncccn1)C(Cl)(Cl)Cl	8434967	ZEXHXVOGJFGTRX-SNVBAGLBSA-N	438.659	2.424	5	50	IEBA	in-vitro
Cn1cc(-c2nn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(-c3cnn(C)c3)c2Cl)cn1	20636893	IGCNLSJSRAIELT-UHFFFAOYSA-N	447.864	2.483	5	50	IEBA	
CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	101359690	SYZABLXDFQEWSA-FQEVSTJZSA-N	437.456	2.007	5	50	IEBA	
Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)cc1N1C(=O)CNC1=O	225439277	BFGHANKSDCOJON-UHFFFAOYSA-N	439.428	2.048	5	50	IEBA	
Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]	655198	NTNFSMLRXCUIOB-MRXNPFEDSA-N	433.318	2.470	5	50	IEBA	
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1	230036428	IDGAXNQYNWYTJZ-PGRDOPGGSA-N	436.424	2.398	5	50	IEBA	
CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@H]1CCCN12	249687193	HHQCQRRWVWWAQL-XUJKJYMVSA-N	446.463	2.440	5	50	IEBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccccc1Cl)S(C)(=O)=O	2877028	MCGYZJZLEFQHCI-UHFFFAOYSA-N	427.866	2.339	5	50	IEBA	
CCCc1ccc(C(=O)N2CCC[S@@](=O)(=NC(=O)Cn3ccc([N+](=O)[O-])n3)CC2)cc1	2332238336	LZXDDZGIFJZNLP-HKBQPEDESA-N	447.517	2.285	5	50	IEBA	
O=[N+]([O-])c1sc(N2CC[C@](O)(C(F)(F)F)C2)nc1N1CC[C@@](O)(C(F)(F)F)C1	301424739	KSDMYKCZHCOWMR-WDEREUQCSA-N	436.334	2.058	5	50	IEBA	
COc1ccc(-c2n[nH]cc2C(=O)N2C[C@@H]3C[C@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)cc1	409413265	HQYQVRSASIOHDY-DZGCQCFKSA-N	435.440	2.415	5	50	IEBA	biogenic
CCOc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@@H](N2CCN(Cc3ccccc3)CC2)C1=O	18266188	ZNCADYDJTPAMNU-HXUWFJFHSA-N	438.484	2.443	5	50	IEBA	
Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1[N+](=O)[O-]	2780923	XRCUREIFCXIXSF-JTQLQIEISA-N	430.490	2.465	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccco1	9030356	QZWGQHCPFMVGEQ-QIPHDZALSA-N	439.449	2.300	5	50	IEBA	
Cc1conc1C(=O)NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc([N+](=O)[O-])c(O)c1	1875358990	PRUBKCUAXZZMAO-HNNXBMFYSA-N	444.444	2.038	5	50	IEBA	
O=C(CN1C(=O)c2cc(Br)c([N+](=O)[O-])cc2C1=O)OCC(=O)c1ccccc1	1170959	XKCSFKLIMLIJEW-UHFFFAOYSA-N	447.197	2.379	5	50	IEBA	
COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N	100627200	DJVGDXAVAIHRHO-UHFFFAOYSA-N	445.523	2.446	5	50	IEBA	
CCOC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	2844500	FAFARPNQPPLFIU-UHFFFAOYSA-N	435.458	2.485	5	50	IEBA	
COC(=O)c1ccc(C)c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1	1132084	ZVNNOGAXRLBXPZ-UHFFFAOYSA-N	435.458	2.403	5	50	IEBA	
CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1	9720471	BMZRGTKJHVDPQL-UHFFFAOYSA-N	445.545	2.003	5	50	IEBA	
O=C(CC[C@@H]1CCOC1)NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	225855544	IYBJUWGDTQKLCI-MRVPVSSYSA-N	425.232	2.118	5	50	IEBA	
COC(=O)C[C@H](c1ccccc1[N+](=O)[O-])c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	1848443908	GOMOWLJQHXKGEH-MRXNPFEDSA-N	426.429	2.431	5	50	IEBA	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc(CN3CCCCC3)cc2)n1	12446648	UJTLPLRLMRDTRE-UHFFFAOYSA-N	439.476	2.447	5	50	IEBA	
O=C(N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1232936	KDMNVQIUEKRGIU-GFCCVEGCSA-N	441.724	2.228	5	50	IEBA	
COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCC(C(=O)O)CC1	2918136	SFFUSYJIVBNEAC-UHFFFAOYSA-N	448.453	2.320	5	50	IEBA	
COCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccccc1[N+](=O)[O-]	225516964	JDWVLORLUVQXKL-SFHVURJKSA-N	432.458	2.290	5	50	IEBA	
Cc1ccc(C)c(S(=O)(=O)N2CCOC23CN(C(=O)OC(C)(C)C)C3)c1[N+](=O)[O-]	1475794912	JXNPQUWZPBYEPG-UHFFFAOYSA-N	427.479	2.180	5	50	IEBA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13958193	VCRUMLYURBQWSJ-AWEZNQCLSA-N	435.458	2.022	5	50	IEBA	
Cn1cc(CN2CCN(C(=O)c3ccc(Cn4cc(Cl)c([N+](=O)[O-])n4)cc3)CC2)cn1	19639348	AXQKYTFUBSJOIA-UHFFFAOYSA-N	443.895	2.185	5	50	IEBA	
Cc1cc(=O)c(C(=O)N(Cc2ccccc2)Cc2c[nH]nn2)nn1-c1ccccc1[N+](=O)[O-]	170614500	ZFJTUTNABSLZAS-UHFFFAOYSA-N	445.439	2.410	5	50	IEBA	
CN1CCN(c2ccccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1	5051081	KBPIASGNVHSVIQ-UHFFFAOYSA-N	425.489	2.436	5	50	IEBA	
COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N	100675274	SJTRDEHBNLRDRB-UHFFFAOYSA-N	431.496	2.252	5	50	IEBA	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1	2903605	FHTXCBHCRYYDMJ-UHFFFAOYSA-N	429.414	2.447	5	50	IEBA	
CC[C@H](C(=O)NCCn1cc([N+](=O)[O-])c(OC)n1)n1nc(C(F)(F)F)c2c1CCC2	20607607	NTALZRLUSYCRKQ-LLVKDONJSA-N	430.387	2.271	5	50	IEBA	
CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	2871428	ZTBSXRKQIXLYFX-ZWNOBZJWSA-N	447.469	2.164	5	50	IEBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1	8424992	BESBDYJRBPEXJF-IUYQLWOBSA-N	441.490	2.378	5	50	IEBA	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O	2252440	CAFLLQMSRSZYLE-UHFFFAOYSA-N	426.381	2.267	5	50	IEBA	
CN(C)CCOc1cccc(CC(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c1	1875258818	YSGSHFIAVCASDS-UHFFFAOYSA-N	440.500	2.062	5	50	IEBA	
O=C(Cc1ccccc1)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1	16293645	YSSMROKJWIEYHR-UHFFFAOYSA-N	428.464	2.462	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccco1	16247125	QZWGQHCPFMVGEQ-FYXHJSOBSA-N	439.449	2.300	5	50	IEBA	
N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C[C@H]1CCCO1	100627372	RPBCPSYFNQCJEU-QGZVFWFLSA-N	429.480	2.238	5	50	IEBA	
O=C(NCc1nnc(C2CC2)n1-c1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	1875335532	RVLQKUUIYLYRIG-UHFFFAOYSA-N	442.457	2.241	5	50	IEBA	
CC[C@@H](C(=O)NCCn1cc([N+](=O)[O-])c(OC)n1)n1nc(C(F)(F)F)c2c1CCC2	20607606	NTALZRLUSYCRKQ-NSHDSACASA-N	430.387	2.271	5	50	IEBA	
CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NCCNc1ccccc1[N+](=O)[O-]	486749643	PDJGDQDZKZFNEQ-IBGZPJMESA-N	427.436	2.491	5	50	IEBA	
COC(=O)c1cc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1	13946355	ZGWQCCJXQZVJGE-UHFFFAOYSA-N	443.412	2.257	5	50	IEBA	
CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12	229900382	MPUOWZKNKMABMX-YRPNKDGESA-N	448.435	2.345	5	50	IEBA	
COCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21	100826634	VUMGEDKDQCKRGB-UHFFFAOYSA-N	444.900	2.261	5	50	IEBA	
N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1	100627368	RPBCPSYFNQCJEU-KRWDZBQOSA-N	429.480	2.238	5	50	IEBA	
COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c(OC)c1	1145204	AHDPGLJEEKXDHN-UHFFFAOYSA-N	439.446	2.025	5	50	IEBA	
O=C(NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(CSc2nnc[nH]2)cc1	170594828	YHJNSNSAQPRUBO-UHFFFAOYSA-N	447.498	2.209	5	50	IEBA	
COC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(N)=O)cc1[N+](=O)[O-]	170601032	IIJKESQMRZTTHQ-UHFFFAOYSA-N	428.810	2.326	5	50	IEBA	
CSCC[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O	8738835	ITLZRNKCXXGMJI-XDPMZMSMSA-N	433.442	2.281	5	50	IEBA	
O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	101671484	HFGCUFLOVSKZOU-YDOWWZDFSA-N	434.832	2.395	5	50	IEBA	
CN(C)c1cc(F)c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-]	241587975	OYRRXFLERMBKRG-UHFFFAOYSA-N	447.442	2.336	5	50	IEBA	
N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccccc1[N+](=O)[O-]	74937959	BIGVXBLTBKXRBW-HNNXBMFYSA-N	429.433	2.058	5	50	IEBA	
CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@@H]1CCCN12	249687190	HHQCQRRWVWWAQL-XHOYROJHSA-N	446.463	2.440	5	50	IEBA	
COc1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1	9846939	QGGLYYLNWFHERH-MRXNPFEDSA-N	433.442	2.230	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccs1	2298231	PYFJSYVZEOICOH-RCBBPTIPSA-N	445.478	2.361	5	50	IEBA	
CC(C)Nc1ccc(S(=O)(=O)NCC(=O)Nc2cncnc2C(C)C)cc1[N+](=O)[O-]	1875341551	XNZJDYWPBJSGEN-UHFFFAOYSA-N	436.494	2.246	5	50	IEBA	
COc1ccc(CCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1OC	19842853	HGDQBXKJUSCCNW-UHFFFAOYSA-N	430.505	2.381	5	50	IEBA	
Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	100794331	IZGZOOROLFHLJL-GYWCDFCBSA-N	440.452	2.461	5	50	IEBA	
Cn1cc(/C=C2\N=C(SCC(=O)Nc3cccc([N+](=O)[O-])c3)N(C3CC3)C2=O)cn1	2792549	XLNLGYZFHAYSMI-APSNUPSMSA-N	426.458	2.402	5	50	IEBA	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	170609439	PMWVNNIFRMEUMU-DOMZBBRYSA-N	429.495	2.480	5	50	IEBA	
CNS(=O)(=O)c1ccc(N2CCC23CCN(C(=O)OC(C)(C)C)CC3)c([N+](=O)[O-])c1	225647670	KLBAKWSLZTVZAV-UHFFFAOYSA-N	440.522	2.483	5	50	IEBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1CCc1ccccc1	229904773	REDKVHYIYJYLFH-CVDCTZTESA-N	434.452	2.427	5	50	IEBA	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	2495635	TULISFVPQXNYFZ-UHFFFAOYSA-N	429.414	2.447	5	50	IEBA	
NS(=O)(=O)C[C@@H]1CCCN(C(=O)c2cc(F)cc3c(=O)c4cccc(F)c4[nH]c23)C1	442998303	ZYSPFKLNBJFECN-LLVKDONJSA-N	435.452	2.100	5	50	IEBA	
COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	2986581	BXDCMNUEFXIVKM-UHFFFAOYSA-N	438.483	2.379	5	50	IEBA	
Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cccc([N+](=O)[O-])c2)cc1	1132880	VCISORZUXXDNSE-SFHVURJKSA-N	433.486	2.394	5	50	IEBA	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	682829	TXOZXPJYMVFYOB-UHFFFAOYSA-N	449.265	2.299	5	50	IEBA	
Cn1nccc1[C@@H]1CCCCN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	225578635	SCNQOCUZKYBFTN-KRWDZBQOSA-N	435.506	2.081	5	50	IEBA	
CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	239125136	JYXRCIHCCPCYCC-YFYRFGBOSA-N	426.425	2.152	5	50	IEBA	
CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12	248109375	MPUOWZKNKMABMX-WTGUMLROSA-N	448.435	2.345	5	50	IEBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21	8667154	VWTVDMVZUYRJED-UHFFFAOYSA-N	429.864	2.401	5	50	IEBA	
CCNc1cc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)ccc1[N+](=O)[O-]	9891969	SDXKWYHNJZFWMI-UHFFFAOYSA-N	447.517	2.496	5	50	IEBA	
COc1cc(N2C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N4N=CC=C[C@H]4[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	199010618	LOVGPOBXAVPMQR-JUKXBJQTSA-N	440.456	2.241	5	50	IEBA	
CCOc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)C1=O	96006242	ZNCADYDJTPAMNU-FQEVSTJZSA-N	438.484	2.443	5	50	IEBA	
O=C(c1cc(-c2ccc3c(c2)CCO3)[nH]n1)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2	409413859	UZJNNSFVHXBYIJ-XJKSGUPXSA-N	447.451	2.341	5	50	IEBA	biogenic
O=C(NN1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O)c1ccncc1	658060	MAQLDDBJABVCRE-PGPPMQCXSA-N	440.415	2.007	5	50	IEBA	
COc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1	8739506	HNVWGJCNQWKJPZ-UHFFFAOYSA-N	426.473	2.402	5	50	IEBA	
CC(=O)c1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1	12380248	XYVIHJNCJVAYDK-UHFFFAOYSA-N	432.458	2.336	5	50	IEBA	
CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	2871430	ZTBSXRKQIXLYFX-GXFFZTMASA-N	447.469	2.164	5	50	IEBA	
COc1cc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC	893220	WWHRKERPLWEMNJ-UHFFFAOYSA-N	429.429	2.219	5	50	IEBA	
CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Cl)c1OCC(=O)OC	9234905	KVKLNRRFFCNUHB-SNAWJCMRSA-N	425.781	2.158	5	50	IEBA	
COc1cc(OC)cc(N2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1	19889960	UEIJKRKGRDANRM-HXUWFJFHSA-N	440.456	2.066	5	50	IEBA	
CSCC[C@@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)O	15746094	UJRCCEGZLHCXHO-XDPMZMSMSA-N	433.442	2.281	5	50	IEBA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O	16383732	CAYATBDBGRDXAJ-UHFFFAOYSA-N	428.426	2.103	5	50	IEBA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	245247118	PZOZGFSRURKQCY-KEXUJGGDSA-N	434.452	2.484	5	50	IEBA	
O=C(O)CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br	2895519	HDBXYMAFLRUSIV-OQLLNIDSSA-N	448.229	2.329	5	50	IEBA	
COC(=O)c1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)c1	241588218	PAWUIQVVHJFLGK-UHFFFAOYSA-N	442.457	2.029	5	50	IEBA	
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1	35812720	FPNXIVROYZHXGI-GOSISDBHSA-N	427.369	2.400	5	50	IEBA	
O=C(N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1	1232264	SYXAFZAVSIMJAI-GFCCVEGCSA-N	441.724	2.228	5	50	IEBA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	9849484	LQAHDWMWLUSAPV-UHFFFAOYSA-N	443.503	2.435	5	50	IEBA	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1	2208409	NBJJQSUGGINBPQ-UHFFFAOYSA-N	429.414	2.447	5	50	IEBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=CC=NN1[C@H]2C(=O)Nc1ccccc1	253486905	AWYOOIYUHHQJBN-LWYYNNOASA-N	445.435	2.256	5	50	IEBA	
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	16381638	HDZWWLYMMCVYPD-UHFFFAOYSA-N	426.403	2.208	5	50	IEBA	
O=C(NC[C@H]1c2ccccc2CCN1C(=O)Cn1cnc([N+](=O)[O-])n1)C1CCCCC1	1022366	DAEBLOFIIVIRPM-SFHVURJKSA-N	426.477	2.009	5	50	IEBA	
N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	13538985	NRTJWZHOAFLRIR-KRWDZBQOSA-N	428.449	2.092	5	50	IEBA	biogenic
NC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2	1807597	PDUYZZNLFRPREA-UHFFFAOYSA-N	442.453	2.259	5	50	IEBA	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]	6288000	RDCOUZDIHYTXPY-UHFFFAOYSA-N	429.502	2.482	5	50	IEBA	
O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888088577	GKDSZSVZIDAHBV-WKUQZLKGSA-N	434.496	2.447	5	50	IEBA	
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	798977	KINYBQMCDVGRKA-UHFFFAOYSA-N	443.488	2.405	5	50	IEBA	
CN(C)C(=O)N1CCN(C(=O)C(C)(C)Nc2ccc(Br)cc2[N+](=O)[O-])CC1	225730731	SQWVCBRWQUIROX-UHFFFAOYSA-N	442.314	2.374	5	50	IEBA	
COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(C(=O)OC)c1	15012552	HINMZCFTHMEYJK-UHFFFAOYSA-N	443.412	2.257	5	50	IEBA	
COc1ccc(OC)c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1	1072791	BFIJJTBBRBUECY-UHFFFAOYSA-N	439.446	2.025	5	50	IEBA	
O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1	16431321	HFJORSMKZCNIFE-UHFFFAOYSA-N	444.469	2.329	5	50	IEBA	
CCCc1ccc(C(=O)N2CCC[S@](=O)(=NC(=O)Cn3ccc([N+](=O)[O-])n3)CC2)cc1	2332238337	LZXDDZGIFJZNLP-WJOKGBTCSA-N	447.517	2.285	5	50	IEBA	
CCOCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21	100633087	HUPCUTRXWJQOKO-UHFFFAOYSA-N	438.509	2.388	5	50	IEBA	
COc1ccccc1N1CCN(c2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])CC1	19634227	MUSFUAFIRFRHRJ-UHFFFAOYSA-N	441.532	2.044	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	19800057	ZSEARIISKXNDIG-QIPHDZALSA-N	439.449	2.300	5	50	IEBA	
COc1cc(C(=O)N2C[C@@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)cc(OC)c1OC	886024625	UOQKXDPJXONOHA-JSGCOSHPSA-N	429.429	2.042	5	50	IEBA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9226708	RDZGIKJWJSKLIR-AWEZNQCLSA-N	435.458	2.022	5	50	IEBA	
Cc1c([N+](=O)[O-])cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-]	17095743	GYSNUNFYDONBQF-UHFFFAOYSA-N	428.401	2.498	5	50	IEBA	
O=C(N=[S@]1(=O)CCCN(C(=O)c2ccc([N+](=O)[O-])cn2)CC1)c1cnc(C2CC2)s1	2332239106	WWFCDVPUBJGQON-PMERELPUSA-N	449.514	2.478	5	50	IEBA	
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1	8659862	FFILNQDLXITOEF-INIZCTEOSA-N	438.550	2.464	5	50	IEBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCOCC1	8649061	PJOMEJPWHQZLHB-UHFFFAOYSA-N	446.529	2.083	5	50	IEBA	
O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	100794176	HFGCUFLOVSKZOU-BMEPFDOTSA-N	434.832	2.395	5	50	IEBA	
O=C(N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1232937	KDMNVQIUEKRGIU-LBPRGKRZSA-N	441.724	2.228	5	50	IEBA	
C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl	249688663	IJVDAFHWQGJMMF-CDGCEXEKSA-N	449.847	2.458	5	50	IEBA	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])ccc2Cl)CC1	16213068	NEMDCUQGZHELKJ-UHFFFAOYSA-N	438.893	2.437	5	50	IEBA	
CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NCCNc1ccccc1[N+](=O)[O-]	486749644	PDJGDQDZKZFNEQ-LJQANCHMSA-N	427.436	2.491	5	50	IEBA	
COc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1OC	3105194	OHANITMGTCBLKL-UHFFFAOYSA-N	439.446	2.025	5	50	IEBA	
CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	19644440	OBQVLKJWIOAKLQ-UHFFFAOYSA-N	446.449	2.284	5	50	IEBA	
Cn1c([N+](=O)[O-])cnc1C(=O)N1C[C@@H](NC(=O)C2(C(F)F)CC(F)(F)C2)CC2(CC2)C1	1875333041	WLELMCQQBVEGDD-JTQLQIEISA-N	447.389	2.120	5	50	IEBA	
CC[C@@H](NC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)c1cccc([N+](=O)[O-])c1	489407601	WHDMKMQYRRIDQD-LJQANCHMSA-N	440.504	2.479	5	50	IEBA	
COc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1	1316259	LNFSXOCYJDOXPS-UHFFFAOYSA-N	446.423	2.259	5	50	IEBA	
O=[N+]([O-])c1sc(N2CC[C@@](O)(C(F)(F)F)C2)nc1N1CC[C@@](O)(C(F)(F)F)C1	301424737	KSDMYKCZHCOWMR-QWRGUYRKSA-N	436.334	2.058	5	50	IEBA	
CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n(CC)c(=O)c2n1	13960015	RXXDFQZRNPAZDO-UHFFFAOYSA-N	432.462	2.280	5	50	IEBA	
CN(CCCC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	2862823	BGYOMJKCHLXZLC-UHFFFAOYSA-N	435.458	2.041	5	50	IEBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1	8951206	SMLFIGCFFGPMEB-XYSGSMRZSA-N	435.461	2.316	5	50	IEBA	
COc1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=CC=NN2[C@H]3C(=O)C(C)(C)C)c(C)cc1[N+](=O)[O-]	253487542	LOVGPOBXAVPMQR-PBZHRCKQSA-N	440.456	2.241	5	50	IEBA	
C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)OC(=O)[C@H](C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1	229460825	QAAFXXJJKNVMMM-RFQIPJPRSA-N	431.445	2.016	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	833678	ZSEARIISKXNDIG-QMJOVRGKSA-N	439.449	2.300	5	50	IEBA	
COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])cc1OC	19866997	QKNSBHUUQTXINE-UHFFFAOYSA-N	429.429	2.299	5	50	IEBA	
Cc1nn(C)c(N2CCN(CCCOc3ccc4ccc(=O)oc4c3)CC2)c1[N+](=O)[O-]	96028212	NCQBQRXXKOVITD-UHFFFAOYSA-N	427.461	2.334	5	50	IEBA	
Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-]	100794335	IZGZOOROLFHLJL-ZESOOZHZSA-N	440.452	2.461	5	50	IEBA	
COC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	1848443907	GOMOWLJQHXKGEH-INIZCTEOSA-N	426.429	2.431	5	50	IEBA	
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1	35812718	FPNXIVROYZHXGI-SFHVURJKSA-N	427.369	2.400	5	50	IEBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N[C@H]1CCCC[C@H]1O	1206519	WMPNPDAPYZRGSP-RBUKOAKNSA-N	433.486	2.210	5	50	IEBA	
COCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1	8710322	BYZSDPHEZMQRRQ-GOSISDBHSA-N	432.458	2.290	5	50	IEBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCC[C@@H]1O	13389048	WMPNPDAPYZRGSP-MOPGFXCFSA-N	433.486	2.210	5	50	IEBA	
CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H]2CN3CCN2CC3)c([N+](=O)[O-])c1	446881838	WFQQVDLXYAKCOS-GOSISDBHSA-N	445.545	2.222	5	50	IEBA	
CN(CCCC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	16381569	CJSXXCKJOYBPNZ-UHFFFAOYSA-N	446.529	2.344	5	50	IEBA	
Cc1nn(CCC(=O)NS(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)c(C)c1[N+](=O)[O-]	225856461	LXQKKVBZXQVYGL-UHFFFAOYSA-N	449.804	2.004	5	50	IEBA	
CC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2751211	QOTSMKDVFNIEMN-QJXUFPCYSA-N	433.442	2.216	5	50	IEBA	
Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1[N+](=O)[O-]	2879492	XQQDPQVJMQRMFZ-UHFFFAOYSA-N	430.446	2.286	5	50	IEBA	
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCC3	2778131	KMPIBMVMVPQYCB-UHFFFAOYSA-N	440.441	2.385	5	50	IEBA	
Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]	655196	NTNFSMLRXCUIOB-INIZCTEOSA-N	433.318	2.470	5	50	IEBA	
COCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1[N+](=O)[O-]	253427551	NFDPPRBPIYJBGJ-SFHVURJKSA-N	432.458	2.290	5	50	IEBA	
Cn1c(CN2CCOCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21	12428069	RSJRRCQLIAJGAT-UHFFFAOYSA-N	425.445	2.331	5	50	IEBA	
O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCC(=O)c1ccc(Br)cc1	1159736	ZLUABQICZSBKSY-UHFFFAOYSA-N	447.197	2.379	5	50	IEBA	
CN(C)c1cc(F)c(C(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)cc1[N+](=O)[O-]	253421600	YNTNRRYFXCQTIL-QFBILLFUSA-N	430.480	2.413	5	50	IEBA	
COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC)CC1	43190970	FHYOBMRFNKCBII-UHFFFAOYSA-N	444.400	2.118	5	50	IEBA	
NS(=O)(=O)C[C@H]1CCCN(C(=O)c2cc(F)cc3c(=O)c4cccc(F)c4[nH]c23)C1	442998306	ZYSPFKLNBJFECN-NSHDSACASA-N	435.452	2.100	5	50	IEBA	
COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-]	16424993	VAUXZWNEMULTJI-UHFFFAOYSA-N	429.502	2.482	5	50	IEBA	
CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2F)CC1	16293694	WMSMNCOLMMPLLR-UHFFFAOYSA-N	431.468	2.431	5	50	IEBA	
COc1ccc(C(=O)Nn2cc3c(c2-c2cccc([N+](=O)[O-])c2)c(=O)n(C)c(=O)n3C)cc1	16425274	ZYWZCTAMLCNILH-UHFFFAOYSA-N	449.423	2.006	5	50	IEBA	
O=C(N=[S@@]1(=O)CCCN(C(=O)c2ccc([N+](=O)[O-])cn2)CC1)c1cnc(C2CC2)s1	2332239107	WWFCDVPUBJGQON-SSEXGKCCSA-N	449.514	2.478	5	50	IEBA	
Cc1nn(Cc2ccc(C(=O)NCCn3nc([N+](=O)[O-])cc3C)cc2)c(C)c1[N+](=O)[O-]	2795595	JWEWOJVGDVPCET-UHFFFAOYSA-N	427.421	2.300	5	50	IEBA	
CNc1cc(N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)ccc1[N+](=O)[O-]	9891988	OSYAGLGTUILDSR-UHFFFAOYSA-N	436.490	2.165	5	50	IEBA	
NC(=O)c1cc(N2C[C@H]3C[C@H]2CN(C(=O)c2coc(-c4cccnc4)n2)C3)ccc1[N+](=O)[O-]	1875361523	UDQQIOQRZMOZHO-BBRMVZONSA-N	448.439	2.095	5	50	IEBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	2853519	QTTHEQNOUINCFJ-MRXNPFEDSA-N	433.442	2.230	5	50	IEBA	
COc1ccc(-c2n[nH]cc2C(=O)N2C[C@@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)cc1	1772492869	HQYQVRSASIOHDY-ZFWWWQNUSA-N	435.440	2.415	5	50	IEBA	
N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1	100627211	OXOSQNAYXYPGAF-SFHVURJKSA-N	443.507	2.280	5	50	IEBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc21	8666724	YIWWMBNFTSXNNW-UHFFFAOYSA-N	429.864	2.401	5	50	IEBA	
COc1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1	9846938	QGGLYYLNWFHERH-INIZCTEOSA-N	433.442	2.230	5	50	IEBA	
COc1ccccc1-n1ccc2nc3ccn(CCCN4CCOCC4)c(=O)c3cc2c1=O	38829198	VAZADVYYOBXBML-UHFFFAOYSA-N	446.507	2.432	5	50	IEBA	
COc1cc(N2C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N4N=CC=C[C@@H]4[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	253487541	LOVGPOBXAVPMQR-IEGACIPQSA-N	440.456	2.241	5	50	IEBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C[C@@H]4CCCO4)c3nc12	100627361	XBPSSZRZTKCRBJ-INIZCTEOSA-N	433.468	2.139	5	50	IEBA	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1	1122109	CDOQTYUWWPSKRT-UHFFFAOYSA-N	446.485	2.236	5	50	IEBA	
O=C(NCCO)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1	16115847	AIEWXNMUUHVLQE-LFIBNONCSA-N	434.246	2.237	5	50	IEBA	
CCC[C@@]1(COC)CCCN1c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]	225577963	MWKCLNKRGRPVJO-FQEVSTJZSA-N	440.566	2.316	5	50	IEBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O	2885058	ZJMVNAGRJRKGRN-UHFFFAOYSA-N	439.515	2.278	5	50	IEBA	
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(=O)c2cccc([N+](=O)[O-])c2)c1	16426110	TZCXVYKHECLBKK-UHFFFAOYSA-N	433.424	2.306	5	50	IEBA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1	9561869	WNNFKOLITRNWDN-UHFFFAOYSA-N	443.503	2.435	5	50	IEBA	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21)Nc1ccc(Cl)cc1	12779115	JWEJLPNFYTZLCF-HOTGVXAUSA-N	428.792	2.180	5	50	IEBA	
CCn1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)c(C(=O)NC)n1	2809366	XUDHHROEPNOFGT-UHFFFAOYSA-N	431.840	2.321	5	50	IEBA	
COCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21	1738198	VKFHYVVKFJIKNI-UHFFFAOYSA-N	438.509	2.306	5	50	IEBA	
CCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1	2842812	IOKNVTOZXSTPKA-UHFFFAOYSA-N	428.430	2.478	5	50	IEBA	
COc1ccc(C(=S)N2CCOCC2)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	2986494	BMOBMBIFXACZJK-UHFFFAOYSA-N	438.483	2.379	5	50	IEBA	
CCOC(=O)c1c(NC(=O)c2c(C)[nH]n3c([N+](=O)[O-])c(C)n[n+]23)sc2c1CCCC2	12413891	FBDUXEJZHQPIOW-UHFFFAOYSA-O	433.470	2.142	5	50	IEBA	
Cc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	100794328	IZGZOOROLFHLJL-TYIJSKFUSA-N	440.452	2.461	5	50	IEBA	
COCCNc1ccc(C(=O)N2CCc3ccc(S(C)(=O)=O)cc3CC2)cc1[N+](=O)[O-]	328589658	ZPPRFXREIASIBX-UHFFFAOYSA-N	447.513	2.298	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	845796	RDOHRSJVJSHLSA-RXBGNRNISA-N	439.449	2.300	5	50	IEBA	
O=C(NCCO)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1	2998343	LWBHUWJNDPLAJZ-YBEGLDIGSA-N	434.246	2.237	5	50	IEBA	
O=C(O)c1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2Cc2ccccc2F)cc1	2877987	ZTVWJGOTOJQPIV-UHFFFAOYSA-N	442.392	2.199	5	50	IEBA	
CCOc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n(CCOC)c2=N)cc1	100680493	KZLYBSQEKPFVJK-UHFFFAOYSA-N	433.468	2.426	5	50	IEBA	
O=[N+]([O-])c1sc(N2CC[C@@](O)(C(F)(F)F)C2)nc1N1CC[C@](O)(C(F)(F)F)C1	301424735	KSDMYKCZHCOWMR-MNOVXSKESA-N	436.334	2.058	5	50	IEBA	
COc1cc(OC)cc(N2C(=O)C[C@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1	101351187	UEIJKRKGRDANRM-FQEVSTJZSA-N	440.456	2.066	5	50	IEBA	
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C[C@H]1CCCO1	702671	YOBPVVQQTXGMLH-OAHLLOKOSA-N	436.493	2.140	5	50	IEBA	aggregator
COC(=O)c1ccc(OC(=O)CSc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1	1796626	QTBGKBDSKHOAFK-UHFFFAOYSA-N	425.440	2.483	5	50	IEBA	
COc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1204967	WTTNHHFTNNUOFD-UHFFFAOYSA-N	449.485	2.430	5	50	IEBA	
CCCS(=O)(=O)c1ccc(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	1124046	GDABYVNULDNALV-UHFFFAOYSA-N	446.437	2.118	5	50	IEBA	
Nc1cc(=O)[nH]c(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1	20136224	HAJNGRXCQISHFK-UHFFFAOYSA-N	444.439	2.193	5	50	IEBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	13838723	WTJKRDMAPMKTPY-MRXNPFEDSA-N	433.442	2.230	5	50	IEBA	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]	8691149	BTXTVUJWNPMQBT-UHFFFAOYSA-N	436.486	2.240	5	50	IEBA	
CCOCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc21	100628066	YKOOZYNRSZOPSC-UHFFFAOYSA-N	431.496	2.485	5	50	IEBA	
CN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1	4857757	VYDHTLGHOVFDHT-UHFFFAOYSA-N	425.489	2.436	5	50	IEBA	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1[N+](=O)[O-]	825548940	TUDPUUWJWBGVBE-UHFFFAOYSA-N	445.906	2.209	5	50	IEBA	
Cn1c([N+](=O)[O-])cnc1C(=O)N1C[C@H](NC(=O)C2(C(F)F)CC(F)(F)C2)CC2(CC2)C1	1875333042	WLELMCQQBVEGDD-SNVBAGLBSA-N	447.389	2.120	5	50	IEBA	
CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1	19644443	KOPWYPNMBADGKE-UHFFFAOYSA-N	446.449	2.284	5	50	IEBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCC[C@H]1O	854553	WMPNPDAPYZRGSP-RTBURBONSA-N	433.486	2.210	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccs1	2298229	PYFJSYVZEOICOH-OVHOFWQVSA-N	445.478	2.361	5	50	IEBA	
CN(CCCC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12384375	MSAGHGBQQBLPFY-UHFFFAOYSA-N	440.566	2.421	5	50	IEBA	
NC(=O)c1ccc(SCC(=O)NCc2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])c1	481879678	QRKWHZZEQPZTGD-UHFFFAOYSA-N	425.470	2.347	5	50	IEBA	
COc1cc(/C=c2\sc3n(c2=O)CN(c2ccc(C)cc2)CN=3)c([N+](=O)[O-])cc1OC	1180902	MDHNLGLIEPTWRY-OCKHKDLRSA-N	440.481	2.027	5	50	IEBA	
CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	2871427	ZTBSXRKQIXLYFX-MFKMUULPSA-N	447.469	2.164	5	50	IEBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccs1	8424990	BESBDYJRBPEXJF-OBHPCNEJSA-N	441.490	2.378	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	19800058	ZSEARIISKXNDIG-FYXHJSOBSA-N	439.449	2.300	5	50	IEBA	
COc1ccccc1-n1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O	38829007	LDWZTWPCKBKSOQ-UHFFFAOYSA-N	432.480	2.041	5	50	IEBA	
O=c1oc(=O)c2c(Br)cc3c(=O)oc(=O)c4c(Br)cc1c2c34	100056258	FEDCHNPLDKDTNS-UHFFFAOYSA-N	425.972	2.174	5	50	IEBA	in-vitro
CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	1132034	JXYMLRSYEABNSV-UHFFFAOYSA-N	434.474	2.138	5	50	IEBA	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]	16361174	TZCILUYUGIGRPU-UHFFFAOYSA-N	425.488	2.489	5	50	IEBA	
C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CCS(=O)(=O)C1	432877299	MKQHXOXASNNMCR-CQSZACIVSA-N	439.515	2.267	5	50	IEBA	
CCOC(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	1132178	PSQZKQPUIYCHPK-UHFFFAOYSA-N	435.458	2.485	5	50	IEBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	13838720	WTJKRDMAPMKTPY-INIZCTEOSA-N	433.442	2.230	5	50	IEBA	
CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12	248109385	MPUOWZKNKMABMX-ZRNYENFQSA-N	448.435	2.345	5	50	IEBA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13958192	VCRUMLYURBQWSJ-CQSZACIVSA-N	435.458	2.022	5	50	IEBA	
O=C(c1ccn(COc2ccccc2[N+](=O)[O-])n1)N1N=C(C(F)F)C[C@]1(O)C(F)F	13960017	QFWZALJANXGKRD-INIZCTEOSA-N	431.302	2.249	5	50	IEBA	
COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN(C)C)cc1	12413932	JHFMSCYVBMJLNF-HKWRFOASSA-N	426.473	2.442	5	50	IEBA	
COc1cc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1OC	19782494	NWBIDVBVNGPTNK-UHFFFAOYSA-N	430.417	2.478	5	50	IEBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1	2058847	PXWRDNPUUVLOCF-XBNGYDHASA-N	441.490	2.378	5	50	IEBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C[C@H]4CCCO4)c3nc12	100627364	XBPSSZRZTKCRBJ-MRXNPFEDSA-N	433.468	2.139	5	50	IEBA	
N=c1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1	100627214	OXOSQNAYXYPGAF-GOSISDBHSA-N	443.507	2.280	5	50	IEBA	
CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1	6143192	CWCWDLMSZRLTQH-UHFFFAOYSA-N	435.458	2.267	5	50	IEBA	
Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1	4125261	BUBWVTYXAGGIRL-UHFFFAOYSA-N	440.500	2.467	5	50	IEBA	
Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(c4cccc(Cl)c4)CC3)cc21	16475491	UXQUIGVTWFVDHX-UHFFFAOYSA-N	429.864	2.125	5	50	IEBA	
O=C(NCCO)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br	2898769	DVLDUBLUDUIJBQ-LFIBNONCSA-N	434.246	2.237	5	50	IEBA	
CC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2751212	QOTSMKDVFNIEMN-UPKKBRNCSA-N	433.442	2.216	5	50	IEBA	
CCc1cc2c(=O)n(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c(C)nc2s1	2780831	QNUYRYZETITZMA-UHFFFAOYSA-N	428.430	2.459	5	50	IEBA	
CCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1	95393632	JLSCVSBTOPSDAL-UHFFFAOYSA-N	439.516	2.030	5	50	IEBA	
C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CCS(=O)(=O)C1	432877298	MKQHXOXASNNMCR-AWEZNQCLSA-N	439.515	2.267	5	50	IEBA	
COCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21	100633101	RHALDMDMBKKXDS-UHFFFAOYSA-N	438.509	2.225	5	50	IEBA	
Cn1nccc1[C@H]1CCCCN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	225578661	SCNQOCUZKYBFTN-QGZVFWFLSA-N	435.506	2.081	5	50	IEBA	
COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])c1	1131968	QNACUYCWWJATSS-UHFFFAOYSA-N	433.442	2.418	5	50	IEBA	
O=C(c1ccn(COc2ccccc2[N+](=O)[O-])n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F	13960016	QFWZALJANXGKRD-MRXNPFEDSA-N	431.302	2.249	5	50	IEBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)cc21	8683497	GRHQONKRBDGRAB-UHFFFAOYSA-N	429.864	2.401	5	50	IEBA	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21)Nc1ccc(Cl)cc1	18120437	JWEJLPNFYTZLCF-CVEARBPZSA-N	428.792	2.180	5	50	IEBA	
O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N(CCCO)S(=O)(=O)c1cccs1	749061864	CMAQSCACSXUGAN-UHFFFAOYSA-N	436.471	2.056	5	50	IEBA	
CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1	9891885	OEQPSHYZGRUKRH-UHFFFAOYSA-N	433.534	2.178	5	50	IEBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N[C@H]1CCCC[C@@H]1O	13389045	WMPNPDAPYZRGSP-OALUTQOASA-N	433.486	2.210	5	50	IEBA	
CN(C)c1cc(F)c(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)cc1[N+](=O)[O-]	253421598	YNTNRRYFXCQTIL-LPHOPBHVSA-N	430.480	2.413	5	50	IEBA	
Cc1conc1C(=O)NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccc([N+](=O)[O-])c(O)c1	1875358991	PRUBKCUAXZZMAO-OAHLLOKOSA-N	444.444	2.038	5	50	IEBA	
Cc1ccc2nc(CNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cn2c1	253415388	LFRMNPGVHGCFSG-UHFFFAOYSA-N	431.474	2.184	5	50	IEBA	
COCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100627943	PYNNNONDDMQAQH-UHFFFAOYSA-N	431.496	2.056	5	50	IEBA	
O=[N+]([O-])c1ccc(N[C@H](CO)c2cccc(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1	170633621	WKQUYIKMLNJECE-QGZVFWFLSA-N	441.893	2.415	5	50	IEBA	
Cc1ccc2ccc(N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)nc2c1[N+](=O)[O-]	1875336894	JLHREZXDJBBLNM-UHFFFAOYSA-N	427.486	2.425	5	50	IEBA	
O=C(NCCCO)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1	2821379	YKTKQINHMITREB-RAXLEYEMSA-N	438.234	2.220	5	50	IEBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=CC=C[C@@H]3[C@@H]2C1=O	253486904	AWYOOIYUHHQJBN-FYQPLNBISA-N	445.435	2.256	5	50	IEBA	
CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1	12379445	KWCPKYIZOJXLQE-UHFFFAOYSA-N	427.486	2.390	5	50	IEBA	
CN1C(=O)NC2(CCN(C(=O)c3cc(F)cc4c(=O)c5cc(F)ccc5[nH]c34)CC2)C1=O	444082504	HGHJHYOSUORGTN-UHFFFAOYSA-N	440.406	2.116	5	50	IEBA	
Cc1cccnc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C	37867774	IBRJYXJALLWMJJ-UHFFFAOYSA-N	441.473	2.088	5	50	IEBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1	9494218	DHXNYPUSFZPJSV-XYSGSMRZSA-N	435.461	2.316	5	50	IEBA	
COc1cc(NS(=O)(=O)c2ccc(Nc3ccc4nonc4c3[N+](=O)[O-])cc2)ncn1	22589869	XPQVRCFWGCHTNU-UHFFFAOYSA-N	443.401	2.474	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	833682	ZSEARIISKXNDIG-MUMAZLPKSA-N	439.449	2.300	5	50	IEBA	
CN(C)c1cc(F)c(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@@H]2CO)cc1[N+](=O)[O-]	253421596	YNTNRRYFXCQTIL-APWZRJJASA-N	430.480	2.413	5	50	IEBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(Cl)cc1)S(C)(=O)=O	2881552	MVEOWNAILXYGBP-UHFFFAOYSA-N	427.866	2.339	5	50	IEBA	
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1	230036425	IDGAXNQYNWYTJZ-AVRDEDQJSA-N	436.424	2.398	5	50	IEBA	
O=C(O)CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1	15857478	WADNAZQUZBWYQB-OQLLNIDSSA-N	448.229	2.329	5	50	IEBA	
COCCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100628026	LCUGVFWVQGJVFI-UHFFFAOYSA-N	445.523	2.446	5	50	IEBA	
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	170609441	PMWVNNIFRMEUMU-IUODEOHRSA-N	429.495	2.480	5	50	IEBA	
O=[N+]([O-])c1sc(N2CC[C@](O)(C(F)(F)F)C2)nc1N1CC[C@](O)(C(F)(F)F)C1	301424732	KSDMYKCZHCOWMR-GHMZBOCLSA-N	436.334	2.058	5	50	IEBA	
COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	9934613	ULACUWYAFAZGEV-UHFFFAOYSA-N	426.473	2.402	5	50	IEBA	
COCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21	100633124	IRRLRKFXFWYNJK-UHFFFAOYSA-N	438.509	2.306	5	50	IEBA	
Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3Cc3ccco3)c(=O)n2c1	100627262	ZBYARKXNISFNJL-UHFFFAOYSA-N	440.463	2.403	5	50	IEBA	
CCC[C@]1(COC)CCCN1c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]	225577933	MWKCLNKRGRPVJO-HXUWFJFHSA-N	440.566	2.316	5	50	IEBA	
O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)o1	1857800072	CNEZAQRWLHHEFV-UHFFFAOYSA-N	438.399	2.426	5	50	IEBA	
CN1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1	4759682	MWDAFYYICLZFBG-UHFFFAOYSA-N	425.489	2.436	5	50	IEBA	
CSCC[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O	8738834	ITLZRNKCXXGMJI-AYYGCFCKSA-N	433.442	2.281	5	50	IEBA	
O=C(N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1	1232265	SYXAFZAVSIMJAI-LBPRGKRZSA-N	441.724	2.228	5	50	IEBA	
COc1cc(/C=c2/sc3nc(-c4cccc([N+](=O)[O-])c4)nn3c2=O)ccc1OC(C)=O	1763273	JNEMDZOLIGFRFH-RQZCQDPDSA-N	438.421	2.208	5	50	IEBA	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1nc2ccc([N+](=O)[O-])cc2[nH]1	446905549	IMHCHORQRARNFD-SFHVURJKSA-N	435.444	2.109	5	50	IEBA	
O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	100794173	HFGCUFLOVSKZOU-GNTOHDJUSA-N	434.832	2.395	5	50	IEBA	
COCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1ccccc1[N+](=O)[O-]	225516935	JDWVLORLUVQXKL-GOSISDBHSA-N	432.458	2.290	5	50	IEBA	
CCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]	1112276	ZAGRGBICLSBMRC-UHFFFAOYSA-N	448.501	2.327	5	50	IEBA	
O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	1768717	REMWJDYMSFWHOU-UHFFFAOYSA-N	429.414	2.203	5	50	IEBA	
CC(C)(C)OC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O	104840700	VHWIGZMAQNMNOK-LBPRGKRZSA-N	431.467	2.021	5	50	IEBA	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	170609442	PMWVNNIFRMEUMU-SWLSCSKDSA-N	429.495	2.480	5	50	IEBA	
CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H]2CN3CCN2CC3)c([N+](=O)[O-])c1	446881839	WFQQVDLXYAKCOS-SFHVURJKSA-N	445.545	2.222	5	50	IEBA	
O=C(Cc1ccc([N+](=O)[O-])cc1)NCCNC(=O)c1nc(-c2ccc(Cl)cc2)no1	20457655	ICJUJJNRKNYMSD-UHFFFAOYSA-N	429.820	2.387	5	50	IEBA	
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	227213670	GJLVQDBLKIAINU-SUWCGCSTSA-N	436.399	2.165	5	50	IEBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1	1056599	KLXMVLNMOLYYFG-UHFFFAOYSA-N	434.543	2.018	5	50	IEBA	
O=[N+]([O-])c1ccc(N[C@@H](CO)c2cccc(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1	170633622	WKQUYIKMLNJECE-KRWDZBQOSA-N	441.893	2.415	5	50	IEBA	
O=C(Nc1ccc(N2CCOCC2)c2nonc12)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1	2781641	XFQFSNTYNMFBGD-UHFFFAOYSA-N	439.388	2.058	5	50	IEBA	
COc1ccc(CCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC	995804	ZSCYTFHITASAHD-UHFFFAOYSA-N	427.255	2.238	5	50	IEBA	
Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1[N+](=O)[O-]	2780924	XRCUREIFCXIXSF-SNVBAGLBSA-N	430.490	2.465	5	50	IEBA	
CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	2871429	ZTBSXRKQIXLYFX-GWCFXTLKSA-N	447.469	2.164	5	50	IEBA	
N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	100627585	RWBPQACMMXFUDA-UHFFFAOYSA-N	426.436	2.095	5	50	IEBA	
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1	100662612	VIAPNXCNGGTURL-UHFFFAOYSA-N	426.436	2.095	5	50	IEBA	
O=C(NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1)OCc1ccccc1	9970223	UTXSFKPOIVELPQ-SFHVURJKSA-N	426.429	2.451	5	50	IEBA	
COC(=O)C1=CN(CCCN2CCCC2=O)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1	16447500	HLUNQNLOBLJJOK-UHFFFAOYSA-N	443.456	2.120	5	50	IEBA	
COc1ccc(Cn2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)cc1	36125572	DNMAZXTXDYALAK-UHFFFAOYSA-N	446.507	2.101	5	50	IEBA	
CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	19889973	SYZABLXDFQEWSA-HXUWFJFHSA-N	437.456	2.007	5	50	IEBA	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1	9601703	OCSHZEOHKHLLEZ-UHFFFAOYSA-N	446.529	2.251	5	50	IEBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	15885248	CPIIUDXBOZAHQV-SFQUDFHCSA-N	441.440	2.242	5	50	IEBA	
Cc1cc(Br)c([N+](=O)[O-])cc1S(=O)(=O)N1CC[C@H](CN2CCOCC2)C1	170603729	HIODWICRIXBPOE-CYBMUJFWSA-N	448.339	2.009	5	50	IEBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	845798	RDOHRSJVJSHLSA-VHUCWBOISA-N	439.449	2.300	5	50	IEBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3CCC[C@@H]3[C@@H]2C1=O	217595027	DTRCFYFVHKQYOT-GTAWCEEGSA-N	435.436	2.439	5	50	IEBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3CCC[C@H]3[C@@H]2C1=O	245325274	DTRCFYFVHKQYOT-LEAZDLGRSA-N	435.436	2.439	5	50	IEBA	
CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	239347387	MUYAOMABERELRC-YFYRFGBOSA-N	428.441	2.376	5	50	IEBA	
COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN(C)C)cc1	9354659	JHFMSCYVBMJLNF-HMMYKYKNSA-N	426.473	2.442	5	50	IEBA	
O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	12339546	UETHPMGVZHBAFB-OWOJBTEDSA-N	430.372	2.167	5	50	IEBA	in-vitro
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(Cc4ccco4)c3nc12	100662693	ZGVUELIYMFAXME-UHFFFAOYSA-N	440.463	2.403	5	50	IEBA	
COCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc([N+](=O)[O-])c1	8710321	BYZSDPHEZMQRRQ-SFHVURJKSA-N	432.458	2.290	5	50	IEBA	
CCOc1ccc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1[N+](=O)[O-]	1065292	IBLPNIGOEAPKKA-UHFFFAOYSA-N	448.501	2.327	5	50	IEBA	
CN(C)c1n[nH]c(C2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)n1	225812995	KFFCYXZITMZAPR-UHFFFAOYSA-N	448.427	2.456	5	50	IEBA	
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1	702672	YOBPVVQQTXGMLH-HNNXBMFYSA-N	436.493	2.140	5	50	IEBA	aggregator
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	170609440	PMWVNNIFRMEUMU-WFASDCNBSA-N	429.495	2.480	5	50	IEBA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	245229935	IPJWKCLBWAIBPY-YFYRFGBOSA-N	428.441	2.376	5	50	IEBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2C(=O)c1ccccc1	245325273	DTRCFYFVHKQYOT-FRYIKTPZSA-N	435.436	2.439	5	50	IEBA	
O=C(NN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21)c1ccncc1	658054	MAQLDDBJABVCRE-NCMKUFGYSA-N	440.415	2.007	5	50	IEBA	
CCOC(=O)c1cccc(COC(=O)CNS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c1	2862461	ZMAZPLOVIOAKBF-UHFFFAOYSA-N	436.442	2.102	5	50	IEBA	
O=C(NCCCO)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1	2316976	PEMACRVMUAAAJX-RAXLEYEMSA-N	438.234	2.220	5	50	IEBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1	2058849	PXWRDNPUUVLOCF-MJSCBBHESA-N	441.490	2.378	5	50	IEBA	
COCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1[N+](=O)[O-]	253427550	NFDPPRBPIYJBGJ-GOSISDBHSA-N	432.458	2.290	5	50	IEBA	
Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2cccc([N+](=O)[O-])c2)cc1	1132876	VCISORZUXXDNSE-GOSISDBHSA-N	433.486	2.394	5	50	IEBA	
COc1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=CC=NN2[C@H]3C(=O)C(C)(C)C)c(C)cc1[N+](=O)[O-]	253487540	LOVGPOBXAVPMQR-GYIHYUDTSA-N	440.456	2.241	5	50	IEBA	
COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1	9720314	AYSVAUJGGZPIML-UHFFFAOYSA-N	426.473	2.402	5	50	IEBA	
CCOC(=O)c1cn(CCNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cn1	225534450	XLPLJYUQRDVNSH-UHFFFAOYSA-N	439.494	2.111	5	50	IEBA	
CSCC[C@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)O	15746095	UJRCCEGZLHCXHO-AYYGCFCKSA-N	433.442	2.281	5	50	IEBA	
COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)c1=N	100627198	JDTIUNBXRDWMNE-UHFFFAOYSA-N	431.496	2.138	5	50	IEBA	
COCCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21	100628025	CSRZHFQVBOFVQF-UHFFFAOYSA-N	431.496	2.138	5	50	IEBA	
O=C(NN1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O)c1ccncc1	658058	MAQLDDBJABVCRE-ZUKXXSLGSA-N	440.415	2.007	5	50	IEBA	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1	8659861	FFILNQDLXITOEF-MRXNPFEDSA-N	438.550	2.464	5	50	IEBA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	9187086	KDVDUJUSRYTRPK-UHFFFAOYSA-N	443.503	2.435	5	50	IEBA	
O=C(NN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccccc1I	22017756	QADBWQDXPWDSJK-UHFFFAOYSA-N	437.149	2.140	5	50	IEBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	2853520	QTTHEQNOUINCFJ-INIZCTEOSA-N	433.442	2.230	5	50	IEBA	
CNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc([N+](=O)[O-])cc(Cl)c1F	170619889	YWEWQXIKVFZYSX-UHFFFAOYSA-N	449.869	2.047	5	50	IEBA	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cccc([N+](=O)[O-])c1	19866590	DKUDHLFHAFDRKU-UHFFFAOYSA-N	434.445	2.209	5	50	IEBA	
COc1nccnc1NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1	4417386	BIJXOOHXMAKHSR-UHFFFAOYSA-N	443.401	2.474	5	50	IEBA	
COCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100628001	FOGLYUXOUQWXDE-UHFFFAOYSA-N	431.496	2.404	5	50	IEBA	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)n1cc(I)cn1	12372258	VMWMTFSYOZMNMB-UHFFFAOYSA-N	439.995	2.004	5	50	IEBA	
O=C(NCCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccc(Cl)cc1	95481277	FWCPHXHJVGLDMW-UHFFFAOYSA-N	445.907	2.121	5	50	IEBA	
Cc1c(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cccc1[N+](=O)[O-]	245247908	YTWCDEDRBPYGEA-KEXUJGGDSA-N	434.452	2.484	5	50	IEBA	
O=C(c1cc(-c2ccc3c(c2)CCO3)[nH]n1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O	1772493161	UZJNNSFVHXBYIJ-CJNGLKHVSA-N	447.451	2.341	5	50	IEBA	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	138073788	GJLVQDBLKIAINU-KCXPTXFHSA-N	436.399	2.165	5	50	IEBA	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-]	2988334	FHHRESJNASNVGQ-UHFFFAOYSA-N	429.414	2.447	5	50	IEBA	
O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	16384514	YTGWWZKONODJOY-UHFFFAOYSA-N	426.458	2.491	5	50	IEBA	
O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Br)cc1C(=O)O	13881517	HCPOKNFKTXLRLO-UHFFFAOYSA-N	448.185	2.290	5	50	IEBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@H]2C(=O)c1ccccc1	245325272	DTRCFYFVHKQYOT-BTHPGYMESA-N	435.436	2.439	5	50	IEBA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	239165299	NWMPMZYHFPAQEB-YFYRFGBOSA-N	426.425	2.152	5	50	IEBA	
COc1ccccc1NC(=O)COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1	9235223	LMUYCYCYRVVKSS-DHZHZOJOSA-N	438.396	2.168	5	50	IEBA