smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4CCCO4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1	15952825	HZKQXLDSLMFBPY-JKSUJKDBSA-N	437.500	1.525	5	50	IDBA	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC	899676	AEQSTIXULDSFPK-UHFFFAOYSA-N	435.458	1.759	5	50	IDBA	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1	20072192	MUHPUZUURNVVMJ-GOSISDBHSA-N	444.469	1.233	5	50	IDBA	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1	8974494	RPZYFDWHSODZGR-UHFFFAOYSA-N	434.474	1.694	5	50	IDBA	
CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	96319687	LFMPANLGNBHPNA-UHFFFAOYSA-N	440.503	1.332	5	50	IDBA	
NC(=O)C1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1	9510913	ZGDSJTUWJXKRDL-UHFFFAOYSA-N	446.485	1.514	5	50	IDBA	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)OC[C@H]1OC(C)=O	25691018	WJKSISZAVTVGCU-LTIDMASMSA-N	442.333	1.033	5	50	IDBA	
CS(=O)(=O)N1CC[C@H](NC(=O)c2ccn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)n2)C1	1437298923	HKKKVHLGDPJYCI-VIFPVBQESA-N	448.288	1.851	5	50	IDBA	
COC(=O)CN(CCN1CCN(C)CC1)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	225596499	RHWMDHVJEWVEEZ-UHFFFAOYSA-N	447.536	1.448	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-]	19867719	WZNKUDGFUUVTKU-UHFFFAOYSA-N	435.458	1.839	5	50	IDBA	
O=c1c2ccc3c(=O)n(-c4nccs4)c(=O)c4ccc(c(=O)n1-c1nccs1)c2c34	1552820	QSKCUIUMSSMSNL-UHFFFAOYSA-N	432.442	1.957	5	50	IDBA	
CC(=O)O[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	37246124	WJKSISZAVTVGCU-NCOADZHNSA-N	442.333	1.033	5	50	IDBA	
CN(C)c1nc(N)nc(CN2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)n1	12414061	FRXVRCGLFMACIG-UHFFFAOYSA-N	426.403	1.769	5	50	IDBA	
O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1	13375931	XQGKASZGYZCJMQ-YAJBTMAUSA-N	429.454	1.669	5	50	IDBA	
C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1	170594824	AVDJETWPBLJOMX-BLMSOEDDSA-N	431.470	1.703	5	50	IDBA	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C[C@H](C)O1	22309440	YOZFEXUMQQFXEA-STQMWFEESA-N	426.495	1.094	5	50	IDBA	
Cc1nc(N2CCC([S@](C)(=O)=NC(=O)[C@H]3CC(=O)N(C4CC4)C3)CC2)ccc1[N+](=O)[O-]	2332238513	BCKDFJAZVWYVRY-PSKUBERUSA-N	449.533	1.902	5	50	IDBA	
CC1CCC(NS(=O)(=O)c2ccc(N3CC(N4CCNC4=O)C3)c([N+](=O)[O-])c2)CC1	253427470	FSGRNZNCAVFUSY-UHFFFAOYSA-N	437.522	1.666	5	50	IDBA	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]12	12376669	AALINAZXSVYISB-UTKZUKDTSA-N	438.465	1.790	5	50	IDBA	
COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	1175993	FXGCWSMGRFUCPP-UHFFFAOYSA-N	435.458	1.515	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O	16226969	TVGQHPCHCGSNAY-UHFFFAOYSA-N	437.430	1.779	5	50	IDBA	
CC(C)(C)OC(=O)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	750030040	HOHUMZFVOLHYPF-CQSZACIVSA-N	441.506	1.784	5	50	IDBA	
Cc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]	1054295	IMHZTJNIUHERQK-UHFFFAOYSA-N	437.449	1.954	5	50	IDBA	
Cc1nc(N2CCC([S@@](C)(=O)=NC(=O)C3=C[S@@](=O)CCC3)CC2)ncc1[N+](=O)[O-]	2332238953	RHORCDWFHIYACW-URLMMPGGSA-N	441.535	1.713	5	50	IDBA	
O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccco1	16393506	XFOLZLFSTDHXPT-UHFFFAOYSA-N	445.501	1.861	5	50	IDBA	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1	13153739	GRLNRPFUYSRVRX-UHFFFAOYSA-N	432.502	1.705	5	50	IDBA	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc(CN3CCOCC3)cc2)n1	12446650	FAICOUUXIAATNQ-UHFFFAOYSA-N	441.448	1.293	5	50	IDBA	
Cc1nc(N2CCC([S@@](C)(=O)=NC(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)ccc1[N+](=O)[O-]	2332238512	BCKDFJAZVWYVRY-JKGBWWFKSA-N	449.533	1.902	5	50	IDBA	
CCN1CCO[C@@H](CN2CCN([C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)C1	1875256232	BGWQGTUAYRBERW-DOTOQJQBSA-N	439.944	1.914	5	50	IDBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCOCC1	4083462	QJPQCNFREWQDOE-UHFFFAOYSA-N	432.502	1.942	5	50	IDBA	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]	13615400	RNFVIQZXFPBWDY-UHFFFAOYSA-N	441.487	1.725	5	50	IDBA	
CCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2ccccc21	1177339	SBQUAGKEHUHPNV-NRFANRHFSA-N	428.397	1.974	5	50	IDBA	
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N=C(O)N(Cc4ccccc4)C3=O)[C@H]2C1	245329025	WUUBSLFGDOAHAQ-XXBNENTESA-N	449.467	1.741	5	50	IDBA	
CCOC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCN2CCOCC2)c1=N	1160257	MHLSFYHVAYWZBY-UHFFFAOYSA-N	425.489	1.336	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(Cc4ccco4)c3nc12	100662700	PXCXMGYCBJTUDA-OAHLLOKOSA-N	433.468	1.987	5	50	IDBA	
CCOC(=O)c1ccnc(N2CCC(n3cnc(C(=O)OCC)c3N)CC2)c1[N+](=O)[O-]	225751538	IVDLIBBZNBDCEJ-UHFFFAOYSA-N	432.437	1.963	5	50	IDBA	
O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1	55202278	FNEJZMABDUCNBN-UHFFFAOYSA-N	446.529	1.938	5	50	IDBA	
COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12	1058985	GUMLWFGIYCPIPG-UHFFFAOYSA-N	427.369	1.901	5	50	IDBA	
CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1	36056119	JHVHMMIVHHDNJF-UHFFFAOYSA-N	426.495	1.522	5	50	IDBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21	8682733	CICNJQWJQRQCRV-UHFFFAOYSA-N	431.474	1.296	5	50	IDBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	899515	CAXMDLCJDFPOJJ-UHFFFAOYSA-N	445.906	1.943	5	50	IDBA	
Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCOCC2)c2cccc([N+](=O)[O-])c2)cc1	19789625	XOEYUOBYAGGAKL-IBGZPJMESA-N	435.502	1.792	5	50	IDBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	1176515	UHIIDDHIFZNMDH-UHFFFAOYSA-N	425.488	1.431	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	1177130	KCYFQWZXPQSIEK-UHFFFAOYSA-N	441.487	1.299	5	50	IDBA	
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	19644051	SKWUVKCIRZPCFG-UHFFFAOYSA-N	445.906	1.943	5	50	IDBA	
CCOC(=O)c1ccnc(N2CCOC[C@H]2c2ncn(CC(F)(F)F)n2)c1[N+](=O)[O-]	253418637	UNWXOXWRUREXAG-NSHDSACASA-N	430.343	1.898	5	50	IDBA	
O=C1C(=CN[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1[N+](=O)[O-]	2082929054	KKEMUZPWDLVBMU-CYBMUJFWSA-N	427.438	1.899	5	50	IDBA	
CCOC(=O)c1ccc(N2CN=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n3C2)cc1	1134710	UQWCFGDPWIIEHM-WQRHYEAKSA-N	438.465	1.878	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(C[C@H]4CCCO4)c3nc12	137242469	AAHPEOJUDRVGDE-HZPDHXFCSA-N	437.500	1.525	5	50	IDBA	
Cc1ccc2nc3c(cc(C(=O)NC[C@H]4CCCO4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1	136768830	HZKQXLDSLMFBPY-HZPDHXFCSA-N	437.500	1.525	5	50	IDBA	
Nc1nnc2nc(CC(=O)c3cccc([N+](=O)[O-])c3)/c(=C/C(=O)c3cccc([N+](=O)[O-])c3)n12	104161475	MWJQBGXOJKAMCA-YBEGLDIGSA-N	447.367	1.331	5	50	IDBA	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)(NC(=O)OC(C)(C)C)CC1	225657508	JSBNVRGJFHVSOL-UHFFFAOYSA-N	429.495	1.944	5	50	IDBA	
CCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1	1807591	WBBXLCCGORYJBH-UHFFFAOYSA-N	432.414	1.782	5	50	IDBA	
COC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	2869156	GBVRQSVUADOEQE-UHFFFAOYSA-N	437.430	1.795	5	50	IDBA	
Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C	12427684	QYZNXJMJYIUVIK-UHFFFAOYSA-N	445.461	1.779	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)c(=N)n(C[C@@H]4CCCO4)c3nc12	15228435	LNOLBRCJJVDDCL-INIZCTEOSA-N	436.516	1.004	5	50	IDBA	
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1	100627376	SVUHUYGWTQBFBG-INIZCTEOSA-N	430.468	1.633	5	50	IDBA	
CCN1CCO[C@H](CN2CCN([C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)C1	1875256234	BGWQGTUAYRBERW-RDJZCZTQSA-N	439.944	1.914	5	50	IDBA	
CCOCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc21	100628070	NAEFIPNANAYWAS-UHFFFAOYSA-N	432.484	1.880	5	50	IDBA	
COC(=O)CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(=NC4CC4)[nH]3)cc2)CC1	2325718808	DDRSPQAVOOCTQE-UHFFFAOYSA-N	427.465	1.420	5	50	IDBA	
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2[N+](=O)[O-])CC1	12854952	CBNKDLATTQKBBG-UHFFFAOYSA-N	434.474	1.694	5	50	IDBA	
O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	9427185	CWTSILNYWKUMDN-UHFFFAOYSA-N	446.489	1.428	5	50	IDBA	
NC(=O)C1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1	2817582	FEJZMFARDIDNGI-UHFFFAOYSA-N	446.485	1.514	5	50	IDBA	
O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1	13375932	XQGKASZGYZCJMQ-IQFISFIMSA-N	429.454	1.669	5	50	IDBA	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)NCCc3ccc([N+](=O)[O-])cc3)cn2)C[C@@H](C)O1	476078672	HYOBKTMGAPSFHG-GASCZTMLSA-N	430.465	1.791	5	50	IDBA	
Cc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	2762323	UHDITEBAWQZDOA-UHFFFAOYSA-N	439.380	1.042	5	50	IDBA	
Cc1ccc2nc3c(cc(C(=O)NC[C@H]4CCCO4)c(=N)n3Cc3ccco3)c(=O)n2c1	100627274	NWNMCCRELCCBNA-OAHLLOKOSA-N	433.468	1.987	5	50	IDBA	
COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)c1=N	100627355	JNWQOMKBZRCBBR-OAHLLOKOSA-N	425.489	1.382	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]12	226649492	DBDFEEFLACXYLR-ASKKUZCQSA-N	430.369	1.169	5	50	IDBA	
COCCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])[C@@](C)(C(=O)OC)c1ccc(Br)cc1	229739947	GCWNQORUNDAGJT-CKEIUWERSA-N	429.267	1.978	5	50	IDBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCO)c([N+](=O)[O-])cc1OC	16675922	LPZFAOAGLINHGN-LFIBNONCSA-N	429.429	1.882	5	50	IDBA	
CCOC(=O)C1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)CC1	13896739	XGWCTFQOCIONJC-UHFFFAOYSA-N	443.478	1.171	5	50	IDBA	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C[C@@H](C)O1	22309432	YOZFEXUMQQFXEA-BETUJISGSA-N	426.495	1.094	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)C(C)(C)C	253487636	NBMDFEYMLHFTAW-ISWURRPUSA-N	426.429	1.933	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(C[C@@H]4CCCO4)c3nc12	100627388	AAHPEOJUDRVGDE-HOTGVXAUSA-N	437.500	1.525	5	50	IDBA	
O=C(c1ccc(O)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	170595780	MGJJLKMQYRFAEJ-UHFFFAOYSA-N	431.430	1.323	5	50	IDBA	
O=C(N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	19879154	WEVYWFQDIWLBAB-UFBFGSQYSA-N	430.697	1.798	5	50	IDBA	
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1	12428862	GHUIFMLYKHBINP-UHFFFAOYSA-N	432.524	1.022	5	50	IDBA	
CN(C(=O)c1ccccc1S(=O)(=O)CCS(C)(=O)=O)c1cccc([N+](=O)[O-])c1	239761280	CJKUEVNWIFRMGP-UHFFFAOYSA-N	426.472	1.690	5	50	IDBA	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@H]12	247338277	AALINAZXSVYISB-LAUBAEHRSA-N	438.465	1.790	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@H]12	9355955	YJYKEMPJNIRDIO-VWXURSGXSA-N	444.396	1.477	5	50	IDBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	1178749	MHBHALONXVFMPW-UHFFFAOYSA-N	445.906	1.943	5	50	IDBA	
CCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2ccccc21	1177340	SBQUAGKEHUHPNV-OAQYLSRUSA-N	428.397	1.974	5	50	IDBA	
Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1[N+](=O)[O-]	16400256	OFDVGHVRIFHXCX-UHFFFAOYSA-N	435.458	1.942	5	50	IDBA	
CC(=O)O[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O	25691025	WJKSISZAVTVGCU-QZWWFDLISA-N	442.333	1.033	5	50	IDBA	
Cc1nc(N2CCC([S@](C)(=O)=NC(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)ccc1[N+](=O)[O-]	2332238514	BCKDFJAZVWYVRY-YSVRNHBLSA-N	449.533	1.902	5	50	IDBA	
CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1	13960408	UFTFXCXULZPHIL-UHFFFAOYSA-N	448.501	1.939	5	50	IDBA	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N(C)C3=O)[C@H]2C1	245324895	BXQJZILBJOAUSY-CVWILIBFSA-N	430.417	1.198	5	50	IDBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCNCC2)c([N+](=O)[O-])cc1OC	16676218	SLEQFOQABYKXCP-SFQUDFHCSA-N	440.456	1.815	5	50	IDBA	
O=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cnn(-c2cccnc2)c1	225664950	JBVHACROWLBUKY-UHFFFAOYSA-N	436.428	1.681	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@@H]12	16115914	YJYKEMPJNIRDIO-LHUKNYEISA-N	444.396	1.477	5	50	IDBA	
COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	100560666	JIELAHVVKXZQIS-IBGZPJMESA-N	438.440	1.836	5	50	IDBA	
O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1	19535127	OPIQKPKRADRYEH-UHFFFAOYSA-N	425.445	1.108	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C[C@H]4CCCO4)c3nc12	100627385	XPXWHWPEIBBBCJ-QGZVFWFLSA-N	444.495	1.941	5	50	IDBA	
O=C(CNC(=O)c1ccc(Cl)cc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	1840174	GESDTCPNUKFFMW-UHFFFAOYSA-N	433.804	1.520	5	50	IDBA	
C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2Cl)C1=O	239367124	AHPPACWRWFGIBA-QGZVFWFLSA-N	438.849	1.863	5	50	IDBA	
COCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	8435559	MEWRKOGTHUGHGX-UHFFFAOYSA-N	437.474	1.870	5	50	IDBA	
COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1	13960355	FJINVLDKEUAWCV-UHFFFAOYSA-N	434.474	1.548	5	50	IDBA	
Cc1nc(N2CCC([S@@](C)(=O)=NC(=O)[C@H]3CC(=O)N(C4CC4)C3)CC2)ccc1[N+](=O)[O-]	2332238511	BCKDFJAZVWYVRY-AOYOOGHLSA-N	449.533	1.902	5	50	IDBA	
CS(=O)(=O)CC[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O	2834333	CAEMYZGVSGBAGB-KRWDZBQOSA-N	446.437	1.738	5	50	IDBA	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	1178793	KZJDCISEIDXDTD-UHFFFAOYSA-N	425.488	1.598	5	50	IDBA	
CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	12412654	DGXWSROZJUZXLN-GFCCVEGCSA-N	436.475	1.992	5	50	IDBA	
O=C(NCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1	169965773	LLNNPKVBEVYRRU-UHFFFAOYSA-N	440.456	1.788	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@@H]12	226650447	KYLKCLHWONXPPH-ASKKUZCQSA-N	430.369	1.169	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C[C@@H]4CCCO4)c3nc12	100627382	XPXWHWPEIBBBCJ-KRWDZBQOSA-N	444.495	1.941	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(N)=O)[C@@H]2C1=O	248116437	BFKGBFCJAUDESU-WJFTUGDTSA-N	434.408	1.604	5	50	IDBA	
COC(=O)C1(C)CN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	1469280243	MFMSGNFQWJXBID-HNNXBMFYSA-N	425.463	1.160	5	50	IDBA	
COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCC(=O)O	9171546	YIGAIWYPNZEBRQ-NSCUHMNNSA-N	442.178	1.376	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O	2879871	WVQRXRJXUYVYGQ-UHFFFAOYSA-N	448.501	1.718	5	50	IDBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	14230165	WLCBFEIHIZXNGC-UHFFFAOYSA-N	427.460	1.417	5	50	IDBA	
Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	25762762	GWAGZRISUFVJQO-LSPINASFSA-N	443.481	1.977	5	50	IDBA	
Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2nc(N)nc(N3CCCCC3)n2)n1C	12427687	OXHBBXUSIOUMOF-UHFFFAOYSA-N	445.513	1.326	5	50	IDBA	
Cc1nn(Cn2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)n2)c(C)c1[N+](=O)[O-]	13959761	MBKHMKDJUWQKBY-OAHLLOKOSA-N	433.322	1.531	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(=O)[C@H]1Cc1nc2ccccc2o1	170619823	KMBPISKOCYJMQY-CQSZACIVSA-N	446.441	1.476	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)C2)cc1	824684264	MODLARSRCLTXTR-UHFFFAOYSA-N	441.487	1.565	5	50	IDBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	899494	NDYRINXBINLUKP-UHFFFAOYSA-N	425.488	1.431	5	50	IDBA	
O=C(Cn1nc(-c2ccco2)ccc1=O)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2	409413239	FYJYVTWIPBBRMT-UONOGXRCSA-N	437.412	1.219	5	50	IDBA	biogenic
COc1cc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1O	19549436	QRRANPUQPFQOEZ-UHFFFAOYSA-N	437.474	1.824	5	50	IDBA	
O=C(O)CNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1	2819124	GVGAMOPEOGGJIV-XFFZJAGNSA-N	438.190	1.922	5	50	IDBA	
CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC	9235363	PSXDJRHSLVISQH-SNAWJCMRSA-N	425.781	1.746	5	50	IDBA	
COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888105624	XUCDAWQIRWBRIK-IBOUEWTGSA-N	438.484	1.684	5	50	IDBA	
CN(CC(=O)OC(C)(C)C)[C@@H]1CN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O	253415619	DEWDIQRRBHDLQY-HZPDHXFCSA-N	433.465	1.463	5	50	IDBA	
CCn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c(C)n1	36007348	SBBHOUVTWBCSAV-UHFFFAOYSA-N	436.494	1.065	5	50	IDBA	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F	13959639	OZIJCBTUIPYWIK-LLVKDONJSA-N	432.128	1.669	5	50	IDBA	
COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	19770991	JIELAHVVKXZQIS-LJQANCHMSA-N	438.440	1.836	5	50	IDBA	
Cc1ccc2nc3c(cc(S(C)(=O)=O)c(=N)n3Cc3ccc4c(c3)OCO4)c(=O)n2c1	1775977504	VDCFDQFDUWLAGF-UHFFFAOYSA-N	438.465	1.618	5	50	IDBA	
Cc1[nH]nc(C(=O)NC[C@H](NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])c2ccccc2)c1[N+](=O)[O-]	253433319	VPFGVQKMPIVJOJ-LBPRGKRZSA-N	442.392	1.467	5	50	IDBA	
Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4CCCO4)c(=N)n3Cc3ccco3)c(=O)n2c1	100627272	NWNMCCRELCCBNA-HNNXBMFYSA-N	433.468	1.987	5	50	IDBA	
O=C(c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O)N1CCN(C[C@@H]2CCOC2)CC1	242284681	YIXBHRHGOUCCKF-ZDUSSCGKSA-N	435.868	1.934	5	50	IDBA	
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N(Cc4ccccc4)C3=O)[C@H]2C1	245328711	WUUBSLFGDOAHAQ-AUSIDOKSSA-N	449.467	1.741	5	50	IDBA	
CNC(=O)c1cc(O[C@@H]2CCCN(c3cc4c(cc3[N+](=O)[O-])C(=O)NCC4)C2)ccn1	1875341274	NDXRHTMVGKNHHG-OAHLLOKOSA-N	425.445	1.683	5	50	IDBA	
CN1C(=O)[C@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	5889725	QRDNJYNIEGRRKV-PGRDOPGGSA-N	438.440	1.555	5	50	IDBA	biogenic,in-vitro
COCCCn1c(=N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3cccc(C)c3nc21	100628014	DSKYCKXZSYCMMV-OAHLLOKOSA-N	425.489	1.382	5	50	IDBA	aggregator
COc1cc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C(=O)O)cc1OC	2370160	HAUGWASDDANQOJ-UHFFFAOYSA-N	429.341	1.545	5	50	IDBA	
O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)NCCN1CCOCC1	20059041	HEXLTUDFMAKMQV-UHFFFAOYSA-N	437.456	1.420	5	50	IDBA	
CCOC(=O)c1ccnc(N2CCOC[C@@H]2c2ncn(CC(F)(F)F)n2)c1[N+](=O)[O-]	253418632	UNWXOXWRUREXAG-LLVKDONJSA-N	430.343	1.898	5	50	IDBA	
O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	1070884	WWTDDZUXVNFXPK-SFHVURJKSA-N	435.458	1.079	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(C[C@@H]4CCCO4)c3nc12	13464904	AAHPEOJUDRVGDE-CVEARBPZSA-N	437.500	1.525	5	50	IDBA	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl	19202519	UPNFPPHDGLOYRF-NSHDSACASA-N	430.676	1.854	5	50	IDBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1	9971418	NOIQVBWKDSREQK-OAHLLOKOSA-N	441.487	1.853	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)c(=N)n(Cc4ccco4)c3nc12	8663646	AGLYZAUVENWCIM-UHFFFAOYSA-N	432.484	1.466	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1	5941107	WAXNIGBJPUFSTA-UHFFFAOYSA-N	441.487	1.299	5	50	IDBA	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]	13152985	YVLSLJWGNSWNBP-UHFFFAOYSA-N	434.474	1.792	5	50	IDBA	
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O	229901305	SOSQBHQEJXJWKA-AVRDEDQJSA-N	435.440	1.541	5	50	IDBA	
O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	1070886	WWTDDZUXVNFXPK-GOSISDBHSA-N	435.458	1.079	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1	12380442	OEESHMIIABISOX-OAHLLOKOSA-N	449.485	1.904	5	50	IDBA	
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(C)(=O)=O)cc1	253418127	JUIGIVSDOXFWBA-UHFFFAOYSA-N	448.486	1.603	5	50	IDBA	
CCn1ncc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)c1C(=O)Nc1cnn(C)c1C	2805143	PAJBYHCAVCCRPB-UHFFFAOYSA-N	429.441	1.639	5	50	IDBA	
O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccc(F)cc1	13546969	PSQVZNDYVVAAKK-UHFFFAOYSA-N	443.435	1.247	5	50	IDBA	
COc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	8396705	AZTMLLYQLHCMJF-UHFFFAOYSA-N	449.485	1.966	5	50	IDBA	
O=C(c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O)N1CCN(C[C@H]2CCOC2)CC1	242284680	YIXBHRHGOUCCKF-CYBMUJFWSA-N	435.868	1.934	5	50	IDBA	
CCOC(=O)CN1C(=O)C[C@](C)(N(C(=O)c2ccc([N+](=O)[O-])cc2)N2CCCCC2)C1=O	71769417	YOQTVJJVPNCSPU-NRFANRHFSA-N	446.460	1.519	5	50	IDBA	
O=C1c2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)O)cc2[N+](=O)[O-]	4178942	GKFYPGRKDMWYNR-UHFFFAOYSA-N	430.328	1.208	5	50	IDBA	
COc1ccccc1N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1	1149090	KNDRROBTDPUSGL-UHFFFAOYSA-N	448.501	1.718	5	50	IDBA	
CCN1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1	16345970	WPAXFILYGOMYRJ-UHFFFAOYSA-N	432.502	1.954	5	50	IDBA	
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O	229901313	SOSQBHQEJXJWKA-PGRDOPGGSA-N	435.440	1.541	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@@H]12	226649611	YJYKEMPJNIRDIO-WOYCLPQFSA-N	444.396	1.477	5	50	IDBA	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@H]12	230038740	AALINAZXSVYISB-UWJYYQICSA-N	438.465	1.790	5	50	IDBA	
CS(=O)(=O)N1CC[C@@H](NC(=O)c2ccn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)n2)C1	1437298920	HKKKVHLGDPJYCI-SECBINFHSA-N	448.288	1.851	5	50	IDBA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	20606054	KVWTUZJEKGUDDG-CYBMUJFWSA-N	425.488	1.957	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	239254656	YPHCMQZMZYELOI-ITKAJJHTSA-N	430.369	1.250	5	50	IDBA	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]12	12376668	AALINAZXSVYISB-DYESRHJHSA-N	438.465	1.790	5	50	IDBA	
O=C1C[C@@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1	13304498	DEEIDNMOMOFONU-GOSISDBHSA-N	425.401	1.957	5	50	IDBA	
CCn1ncc([N+](=O)[O-])c1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)COc1c(C)cccc1C	2325828467	IAARBFNTHDKFBL-HOTGVXAUSA-N	427.461	1.932	5	50	IDBA	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F	13959640	OZIJCBTUIPYWIK-NSHDSACASA-N	432.128	1.669	5	50	IDBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	1177107	AQYJWBWLKKLJFF-UHFFFAOYSA-N	429.451	1.429	5	50	IDBA	
Cn1c(-c2ccc([N+](=O)[O-])cc2)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	225747048	VBGSZUFKANIJGN-INIZCTEOSA-N	436.494	1.021	5	50	IDBA	
COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc([N+](=O)[O-])cc2)CN=3)cc1OC	8817328	RHBQCJNPFKQMHR-ZDLGFXPLSA-N	426.454	1.719	5	50	IDBA	
COC(=O)C1(C)CN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	1469280247	MFMSGNFQWJXBID-OAHLLOKOSA-N	425.463	1.160	5	50	IDBA	
CCOc1cc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc([N+](=O)[O-])c1O	35877220	DKPRLKAZQCEAHK-UHFFFAOYSA-N	436.417	1.859	5	50	IDBA	
CN(Cc1nc(CCn2nnc3ccccc32)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	170595974	JFDHXDSPPAVYAX-UHFFFAOYSA-N	443.445	1.786	5	50	IDBA	
O=C(O)CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	79016543	PTIFQVOBASTCFB-UHFFFAOYSA-N	431.398	1.456	5	50	IDBA	in-vitro
CC[C@@H]1OCC[C@H]1C(=O)N=[S@@](C)(=O)C1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1	1875392465	DEVDUFHRVOHWIK-KKUWSCMFSA-N	441.510	1.222	5	50	IDBA	
COc1cc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C(=O)O)cc1OC	2364915	DQMKGMNNEBDSHV-UHFFFAOYSA-N	443.368	1.935	5	50	IDBA	
COCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21	100097591	IBEVGUJBQYHISH-UHFFFAOYSA-N	432.484	1.799	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@H]12	9355956	YJYKEMPJNIRDIO-JJDSTIRJSA-N	444.396	1.477	5	50	IDBA	
N=c1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	100455848	JOIKWPYTXDOQLL-MRXNPFEDSA-N	430.468	1.481	5	50	IDBA	aggregator
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	245285555	XOALVRVLMAOXGX-IACUBPJLSA-N	431.401	1.425	5	50	IDBA	
CN1C(=O)[C@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	14765746	QRDNJYNIEGRRKV-XMSQKQJNSA-N	438.440	1.555	5	50	IDBA	biogenic
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(Cc4cccnc4)c3nc12	100455865	AFJDCYRFFYKKSA-KRWDZBQOSA-N	444.495	1.789	5	50	IDBA	aggregator
O=C1N=C(O)N(Cc2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@H]12	230030693	OMAILDRIPQYTJF-AVRDEDQJSA-N	436.424	1.826	5	50	IDBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	1178763	JBSQZFFDLIMWCM-UHFFFAOYSA-N	432.458	1.700	5	50	IDBA	
Cc1nn(Cn2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)n2)c(C)c1[N+](=O)[O-]	13959762	MBKHMKDJUWQKBY-HNNXBMFYSA-N	433.322	1.531	5	50	IDBA	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1	100956273	MUHPUZUURNVVMJ-SFHVURJKSA-N	444.469	1.233	5	50	IDBA	
O=c1c2ccc3c(=O)n(Cc4cccnc4)c(=O)c4ccc(c(=O)n1Cc1cccnc1)c2c34	4075104	HUJLHRODTSXIFO-UHFFFAOYSA-N	448.438	1.952	5	50	IDBA	
C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1	170594825	AVDJETWPBLJOMX-CUXKMMBLSA-N	431.470	1.703	5	50	IDBA	
O=c1c2ccc3c(=O)n(C[C@@H]4CCCO4)c(=O)c4ccc(c(=O)n1C[C@@H]1CCCO1)c2c34	9225123	JBBGABSHRUJYJO-KBPBESRZSA-N	434.448	1.424	5	50	IDBA	
O=C(N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	19879156	WEVYWFQDIWLBAB-QPUJVOFHSA-N	430.697	1.798	5	50	IDBA	
O=c1c2ccc3c(=O)n(C[C@H]4CCCO4)c(=O)c4ccc(c(=O)n1C[C@H]1CCCO1)c2c34	9225128	JBBGABSHRUJYJO-ZIAGYGMSSA-N	434.448	1.424	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(CCOCCO)c3nc12	100628137	VMKFJGHFEDOXEM-UHFFFAOYSA-N	439.516	1.508	5	50	IDBA	
COc1ccc(/C=c2\sc3n(c2=O)CN(c2cccc([N+](=O)[O-])c2)CN=3)cc1OC	1181437	QQLBACMFMXLWTH-NVMNQCDNSA-N	426.454	1.719	5	50	IDBA	
COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1	13960401	MBULDTBEIGZGDC-UHFFFAOYSA-N	440.503	1.610	5	50	IDBA	
NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1	13946285	DJSZOXJORFFDNR-UHFFFAOYSA-N	449.514	1.969	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)c(=N)n(Cc4cccnc4)c3nc12	8659822	JAXWKUHNZQOPOL-UHFFFAOYSA-N	443.511	1.268	5	50	IDBA	
CC(=O)O[C@@H]1[C@@H](Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	37246123	WJKSISZAVTVGCU-WCXIOVBPSA-N	442.333	1.033	5	50	IDBA	
COCCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])[C@](C)(C(=O)OC)c1ccc(Br)cc1	240471590	GCWNQORUNDAGJT-CPUCHLNUSA-N	429.267	1.978	5	50	IDBA	
Cc1nc(N2CCC([S@](C)(=O)=NC(=O)C3=C[S@](=O)CCC3)CC2)ncc1[N+](=O)[O-]	2332238955	RHORCDWFHIYACW-WDYNHAJCSA-N	441.535	1.713	5	50	IDBA	
Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4CCCO4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1	15952824	HZKQXLDSLMFBPY-HOTGVXAUSA-N	437.500	1.525	5	50	IDBA	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	4534066	RMYMOVDNWWDGFU-DEYYWGMASA-N	427.461	1.113	5	50	IDBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2060865	RQBRZYMQDBDNTC-UHFFFAOYSA-N	427.460	1.417	5	50	IDBA	
COC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c([N+](=O)[O-])cnc3C)n2C)cc1	12427681	YJHSDQUOAQQWNY-UHFFFAOYSA-N	445.461	1.794	5	50	IDBA	
NC(=O)C1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	2816665	NRKYIQUDUXUTFE-UHFFFAOYSA-N	446.485	1.514	5	50	IDBA	
O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1nnnn1-c1ccccc1	19954463	FHBRSZQAIKPQBO-UHFFFAOYSA-N	427.490	1.836	5	50	IDBA	
Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]	334161193	WFHWLNFAKJCDOS-UHFFFAOYSA-N	433.895	1.813	5	50	IDBA	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	899511	IYTKAGZYYSHDNX-UHFFFAOYSA-N	425.488	1.598	5	50	IDBA	
CS(=O)(=O)CC[C@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O	2834334	CAEMYZGVSGBAGB-QGZVFWFLSA-N	446.437	1.738	5	50	IDBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1	9971417	NOIQVBWKDSREQK-HNNXBMFYSA-N	441.487	1.853	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1OC	1053395	VUDRJMRFQNXTRF-UHFFFAOYSA-N	435.458	1.759	5	50	IDBA	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](N1CCOCC1)C(Cl)(Cl)Cl	19202522	UPNFPPHDGLOYRF-LLVKDONJSA-N	430.676	1.854	5	50	IDBA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	20606056	KVWTUZJEKGUDDG-ZDUSSCGKSA-N	425.488	1.957	5	50	IDBA	
COC(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1	14153920	OKZMPOMSTFLCQS-UHFFFAOYSA-N	437.430	1.795	5	50	IDBA	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	245242320	ZZFVAGOYJLLTHG-MLGOLLRUSA-N	444.444	1.336	5	50	IDBA	
CCOC(=O)CN(C)C1CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1	170598767	BTHGZMMIUJBNHY-UHFFFAOYSA-N	440.522	1.453	5	50	IDBA	
CCOC(=O)C1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)CC1	13595835	JOGAOHWPHZLPCN-UHFFFAOYSA-N	427.479	1.471	5	50	IDBA	
Cc1nc(N2CCC([S@@](C)(=O)=NC(=O)C3=C[S@](=O)CCC3)CC2)ncc1[N+](=O)[O-]	2332238952	RHORCDWFHIYACW-FQLXRVMXSA-N	441.535	1.713	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	899519	NXBZQRTWWIPUIJ-UHFFFAOYSA-N	441.487	1.299	5	50	IDBA	
COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N	100680749	DKIAGDGTKZNYKP-UHFFFAOYSA-N	432.484	1.647	5	50	IDBA	
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCN2CCOCC2)c1=N	4318522	HXGOTHFXGDGFSH-UHFFFAOYSA-N	425.489	1.336	5	50	IDBA	
O=C(N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	19879150	WEVYWFQDIWLBAB-PELKAZGASA-N	430.697	1.798	5	50	IDBA	
O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1OCC(=O)N1CCOCC1	16381917	CGQXVHZGQXESDA-UHFFFAOYSA-N	428.445	1.674	5	50	IDBA	
CN(CCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O	253430839	OLSILJQMQXQNKW-HOTGVXAUSA-N	426.445	1.975	5	50	IDBA	
COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)c1=N	100627353	JNWQOMKBZRCBBR-HNNXBMFYSA-N	425.489	1.382	5	50	IDBA	
COCCCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3cccc(C)c3nc21	100628012	DSKYCKXZSYCMMV-HNNXBMFYSA-N	425.489	1.382	5	50	IDBA	aggregator
CC(C)(C)OC(=O)NC1(CO)CCN(c2cccc(S(N)(=O)=O)c2[N+](=O)[O-])CC1	252488280	IOMKYBFYMQIWEF-UHFFFAOYSA-N	430.483	1.098	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1	170619822	KMBPISKOCYJMQY-AWEZNQCLSA-N	446.441	1.476	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1OC	2872711	DPYGMWQQFCGZGV-UHFFFAOYSA-N	449.485	1.688	5	50	IDBA	
O=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	19879152	WEVYWFQDIWLBAB-PRHODGIISA-N	430.697	1.798	5	50	IDBA	
COC(=O)[C@@H](CNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])c(C)s1)Cc1ccccc1	2325841135	FEECVXQVFZCYCS-CYBMUJFWSA-N	441.487	1.985	5	50	IDBA	
CC[C@@H]1OCC[C@H]1C(=O)N=[S@](C)(=O)C1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1	1875392466	DEVDUFHRVOHWIK-OXVFITQMSA-N	441.510	1.222	5	50	IDBA	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1	12380441	OEESHMIIABISOX-HNNXBMFYSA-N	449.485	1.904	5	50	IDBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1c1ccc(F)cc1	229902013	JFSQCMFCQWCEPE-UWJYYQICSA-N	440.387	1.765	5	50	IDBA	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1	8997382	NAQZLCYBUMSRIF-UHFFFAOYSA-N	432.502	1.873	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)c(=N)n(C[C@H]4CCCO4)c3nc12	15228436	LNOLBRCJJVDDCL-MRXNPFEDSA-N	436.516	1.004	5	50	IDBA	
N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	100455844	JOIKWPYTXDOQLL-INIZCTEOSA-N	430.468	1.481	5	50	IDBA	aggregator
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	899502	GYERMJHTIRUYKL-UHFFFAOYSA-N	429.451	1.429	5	50	IDBA	
COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1	13960316	INZUSIQNCSRUKL-UHFFFAOYSA-N	448.501	1.857	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(Cc4ccco4)c3nc12	100662697	PXCXMGYCBJTUDA-HNNXBMFYSA-N	433.468	1.987	5	50	IDBA	
Cc1nn(-c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	4172290	CQJYBOYFQOSIOX-UHFFFAOYSA-N	443.485	1.684	5	50	IDBA	
CN(CC(=O)OC(C)(C)C)[C@H]1CN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O	253415620	DEWDIQRRBHDLQY-JKSUJKDBSA-N	433.465	1.463	5	50	IDBA	
Cc1[nH]nc(C(=O)NC[C@@H](NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])c2ccccc2)c1[N+](=O)[O-]	253433318	VPFGVQKMPIVJOJ-GFCCVEGCSA-N	442.392	1.467	5	50	IDBA	
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C[C@H]1CCCO1	100627379	SVUHUYGWTQBFBG-MRXNPFEDSA-N	430.468	1.633	5	50	IDBA	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)NCCc3ccc([N+](=O)[O-])cc3)cn2)C[C@@H](C)O1	476078674	HYOBKTMGAPSFHG-HUUCEWRRSA-N	430.465	1.791	5	50	IDBA	
C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	4534068	RMYMOVDNWWDGFU-IYOUNJFTSA-N	427.461	1.113	5	50	IDBA	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C[C@@H](C)O1	22309426	YOZFEXUMQQFXEA-CHWSQXEVSA-N	426.495	1.094	5	50	IDBA	
CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	12412655	DGXWSROZJUZXLN-LBPRGKRZSA-N	436.475	1.992	5	50	IDBA	
CNC(=O)c1cc(O[C@H]2CCCN(c3cc4c(cc3[N+](=O)[O-])C(=O)NCC4)C2)ccn1	1875341273	NDXRHTMVGKNHHG-HNNXBMFYSA-N	425.445	1.683	5	50	IDBA	
CC(=O)NCC1CCN(c2ccnc(N3CCC(CNC(C)=O)CC3)c2[N+](=O)[O-])CC1	225818306	IHBPEHLVWHZIMZ-UHFFFAOYSA-N	432.525	1.695	5	50	IDBA	
CCN1CCO[C@@H](CN2CCN([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)C1	1875256233	BGWQGTUAYRBERW-NVXWUHKLSA-N	439.944	1.914	5	50	IDBA	
CCN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	16361163	CMXGQBMXAMOOGC-UHFFFAOYSA-N	432.502	1.954	5	50	IDBA	
O=C(O)CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1	13562050	QRGBMSVMJLKNPL-YRNVUSSQSA-N	438.190	1.922	5	50	IDBA	
C=CC(=O)NCc1ccc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	921151830	JTCQUALELKKYRV-UHFFFAOYSA-N	432.458	1.105	5	50	IDBA	
CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	245242319	ZZFVAGOYJLLTHG-BLLLJJGKSA-N	444.444	1.336	5	50	IDBA	
CCN(CC)C(=O)CN(C)S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	225436710	UHAWOTQAOMDMGG-UHFFFAOYSA-N	426.264	1.985	5	50	IDBA	
Cc1nc(N2CCC([S@](C)(=O)=NC(=O)C3=C[S@@](=O)CCC3)CC2)ncc1[N+](=O)[O-]	2332238954	RHORCDWFHIYACW-VMPREFPWSA-N	441.535	1.713	5	50	IDBA	
Cc1nn(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1[N+](=O)[O-]	242389581	ZYOOEIJHCVVPDR-UHFFFAOYSA-N	433.490	1.864	5	50	IDBA	
COc1ccc(CCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1	2883396	MYZBOHKUDHHLJU-UHFFFAOYSA-N	437.474	1.737	5	50	IDBA	
C[C@@](O)(CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl	253418688	ZQGWLLIFSJFBEA-QGZVFWFLSA-N	427.866	1.550	5	50	IDBA	
O=C(NCCN1CCOCC1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1	13810403	BJZAZIKQYNLGDZ-SAPNQHFASA-N	430.486	1.876	5	50	IDBA	
O=C1C(=CN[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1[N+](=O)[O-]	2082929055	KKEMUZPWDLVBMU-ZDUSSCGKSA-N	427.438	1.899	5	50	IDBA	
Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCOCC2)c2cccc([N+](=O)[O-])c2)cc1	19789626	XOEYUOBYAGGAKL-LJQANCHMSA-N	435.502	1.792	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(Cc4cccnc4)c3nc12	100455870	AFJDCYRFFYKKSA-QGZVFWFLSA-N	444.495	1.789	5	50	IDBA	aggregator
Cn1c(-c2ccc([N+](=O)[O-])cc2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	225747077	VBGSZUFKANIJGN-MRXNPFEDSA-N	436.494	1.021	5	50	IDBA	
O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccc(F)cc1	15919418	JYVOVLJDRGPZIR-UHFFFAOYSA-N	443.435	1.247	5	50	IDBA	
C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2Cl)C1=O	239367123	AHPPACWRWFGIBA-KRWDZBQOSA-N	438.849	1.863	5	50	IDBA	
COc1cc(CNC(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2n1	253418204	MEJJDSIVQXYNQG-UHFFFAOYSA-N	430.442	1.746	5	50	IDBA	
COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1	16382273	PVLPFRAMCXJMKX-UHFFFAOYSA-N	434.474	1.548	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O	2877789	XODYSKSQEUIPKR-UHFFFAOYSA-N	437.430	1.415	5	50	IDBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)O)c([N+](=O)[O-])cc1OC	16676217	AIXGEAWIEDNXCV-RIYZIHGNSA-N	429.385	1.584	5	50	IDBA	
C[C@](O)(CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl	253418686	ZQGWLLIFSJFBEA-KRWDZBQOSA-N	427.866	1.550	5	50	IDBA	
O=C1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1	100289055	DEEIDNMOMOFONU-SFHVURJKSA-N	425.401	1.957	5	50	IDBA	
COC(=O)[C@H](CNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])c(C)s1)Cc1ccccc1	2325841136	FEECVXQVFZCYCS-ZDUSSCGKSA-N	441.487	1.985	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=CC=C[C@@H]3[C@@H]2C1=O	253487637	NBMDFEYMLHFTAW-ZCPGHIKRSA-N	426.429	1.933	5	50	IDBA	
Cn1nnnc1SCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	2732727	BUSLQKXJFYAYJV-UHFFFAOYSA-N	441.476	1.138	5	50	IDBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1	1177599	IFSXGAUJHXJNOF-UHFFFAOYSA-N	432.458	1.700	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)N4CCOCC4)c(=N)n(Cc4cccnc4)c3nc12	100627609	XUDGWBOSHHWDEN-UHFFFAOYSA-N	430.468	1.353	5	50	IDBA	
CCOC(=O)c1nc(N2CCN(c3ccc4ccc5cccnc5c4n3)CC2)nc(=N)[nH]1	2325826702	JYAPTZSHYHRPPD-UHFFFAOYSA-N	430.472	1.884	5	50	IDBA	
CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1	9008798	GEMIGBIGBWHAOJ-UHFFFAOYSA-N	427.479	1.395	5	50	IDBA	
COCCN(C)CCNS(=O)(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1	2325874314	IAPVDBATWSRJBT-UHFFFAOYSA-N	442.519	1.765	5	50	IDBA	
COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1OC	2814487	LPSKFJRRJNIMJV-UHFFFAOYSA-N	437.474	1.737	5	50	IDBA	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1	1053842	PUYLTVCTLLGHQX-UHFFFAOYSA-N	435.458	1.759	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	239254657	YPHCMQZMZYELOI-QPAVJXABSA-N	430.369	1.250	5	50	IDBA	
Cc1c(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(=O)n(-c2ccccc2)n1C	1174189	HCYZYXRMCGUVGV-UHFFFAOYSA-N	435.396	1.627	5	50	IDBA	
Cc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1	8670122	OPJKMMFFRDLOMZ-UHFFFAOYSA-N	445.501	1.605	5	50	IDBA	
Cn1cnnc1SCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	2732758	VQFUPVQKYWKFCK-UHFFFAOYSA-N	440.488	1.743	5	50	IDBA	
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	13464915	SOSXCVLTPBDKRN-UHFFFAOYSA-N	437.463	1.897	5	50	IDBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	226650687	YPHCMQZMZYELOI-BWMZKYQQSA-N	430.369	1.250	5	50	IDBA	
CCOC(=O)COc1ccc(Br)cc1/C=C/c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	12413402	GKTPRSDDXINVGQ-HWKANZROSA-N	440.206	1.846	5	50	IDBA	
CCN1CCO[C@H](CN2CCN([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)C1	1875256235	BGWQGTUAYRBERW-WBVHZDCISA-N	439.944	1.914	5	50	IDBA	
Cc1ccc2nc3c(cc(C(=O)NC[C@H]4CCCO4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1	136768787	HZKQXLDSLMFBPY-CVEARBPZSA-N	437.500	1.525	5	50	IDBA	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1OC	15928817	GAEZHUJLKBDFDA-UHFFFAOYSA-N	435.458	1.759	5	50	IDBA	
O=c1c2ccc3c(=O)n(C[C@H]4CCCO4)c(=O)c4ccc(c(=O)n1C[C@@H]1CCCO1)c2c34	17903900	JBBGABSHRUJYJO-OKILXGFUSA-N	434.448	1.424	5	50	IDBA	
CCN1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1	16361054	HWSPIEWREQPGOG-UHFFFAOYSA-N	432.502	1.954	5	50	IDBA	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N=C(O)N(C)C3=O)[C@H]2C1	245324896	BXQJZILBJOAUSY-PLTJGGDTSA-N	430.417	1.198	5	50	IDBA	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1	15919292	SYFKRGVEMPYMFV-UHFFFAOYSA-N	435.458	1.942	5	50	IDBA	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)NCCc3ccc([N+](=O)[O-])cc3)cn2)C[C@H](C)O1	476078673	HYOBKTMGAPSFHG-GJZGRUSLSA-N	430.465	1.791	5	50	IDBA	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[C@@H](OCc2ccncc2)C1	170686904	YSOWTUWKFPNNFA-QGZVFWFLSA-N	448.501	1.806	5	50	IDBA	
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	2992217	QWZNKFYOBYTELF-UHFFFAOYSA-N	427.460	1.417	5	50	IDBA	
O=C1OCCN1c1ccc(S(=O)(=O)Nc2nnc(CCc3ccco3)[nH]2)cc1[N+](=O)[O-]	225693355	MNLKUTXAASAFEF-UHFFFAOYSA-N	448.417	1.849	5	50	IDBA	
CC(C)c1ncsc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)COc1nn(C)cc1[N+](=O)[O-]	2325829917	WEDJQHCZRAKWAZ-RYUDHWBXSA-N	434.478	1.413	5	50	IDBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(N)=O)N1C=Cc3ccccc3[C@@H]21	248116441	BFKGBFCJAUDESU-ZSYWTGECSA-N	434.408	1.604	5	50	IDBA	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[C@H](OCc2ccncc2)C1	170686900	YSOWTUWKFPNNFA-KRWDZBQOSA-N	448.501	1.806	5	50	IDBA	
CCOC(=O)CN1C(=O)C[C@@](C)(N(C(=O)c2ccc([N+](=O)[O-])cc2)N2CCCCC2)C1=O	71769416	YOQTVJJVPNCSPU-OAQYLSRUSA-N	446.460	1.519	5	50	IDBA	
Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	25762757	GWAGZRISUFVJQO-UEXNTNOUSA-N	443.481	1.977	5	50	IDBA	
O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccccc1CN1CCC(O)CC1	474544347	BSASSBYGBMZWMU-UHFFFAOYSA-N	426.473	1.598	5	50	IDBA	
COCCCN1C(=O)/C(=C/c2ccc(OC)c(Cn3cnc([N+](=O)[O-])n3)c2)NC1=S	12417911	CVQKKMQHOGCKIG-ZROIWOOFSA-N	432.462	1.337	5	50	IDBA	
CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2cccc([N+](=O)[O-])c2)CC1	1444555	HPJIZGOGWUTJCZ-UHFFFAOYSA-N	440.460	1.461	5	50	IDBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	2749179	SQJJWHIEDQQDBR-UHFFFAOYSA-N	435.443	1.986	5	50	IDBA	
COC(=O)COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br	9235200	LWBXDOKQYAUHFF-DUXPYHPUSA-N	426.179	1.456	5	50	IDBA	
Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	13601356	OSGJNBHRZBDXKF-UHFFFAOYSA-N	439.472	1.416	5	50	IDBA	
CC(C)(C)OC(=O)[C@H]1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	750030037	HOHUMZFVOLHYPF-AWEZNQCLSA-N	441.506	1.784	5	50	IDBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(C[C@H]4CCCO4)c3nc12	788382	AAHPEOJUDRVGDE-JKSUJKDBSA-N	437.500	1.525	5	50	IDBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	900032	UVVWDZHTJJSQRM-UHFFFAOYSA-N	432.458	1.700	5	50	IDBA	
CC[C@H](C)[C@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])C(=O)N(C)C	225519046	LSJYENMMLZXJOH-KSSFIOAISA-N	441.554	1.446	5	50	IDBA