smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1nn(Cc2cccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2)c(C)c1[N+](=O)[O-]	655781	WOFLWSBQSUTCHE-SFHVURJKSA-N	443.357	2.877	5	50	IFBA	
O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]	1049162	KRTVYKWFEMJFPO-CQSZACIVSA-N	439.877	2.958	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1SC)S(C)(=O)=O	2876959	GIJMRGHOLXCOFQ-UHFFFAOYSA-N	425.488	2.730	5	50	IFBA	
Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1	6078824	QHASTYWKKINDCF-FQEVSTJZSA-N	433.530	2.945	5	50	IFBA	
CCOC(=O)C1=C(C)n2c(sc(=Cc3cccc([N+](=O)[O-])c3)c2=O)=N[C@H]1c1ccccc1	252678933	HUSRKJFHMLINOV-FQEVSTJZSA-N	449.488	2.815	5	50	IFBA	
COc1nn(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-]	19633451	ZOCFBZDGGSJXFX-UHFFFAOYSA-N	441.410	2.553	5	50	IFBA	
O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	9234389	YGFKRLXIPKWQNC-HSALFYBXSA-N	436.468	2.875	5	50	IFBA	
O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCc2ccccc2C1	1802345	WSDAQQKBGUZLQI-SFHVURJKSA-N	429.498	2.580	5	50	IFBA	
COc1ccc(-c2c(=O)n(OCc3ccccc3[N+](=O)[O-])c3ccccc3[n+]2[O-])c(OC)c1	2844478	QHGZLRSSZNEODT-UHFFFAOYSA-N	449.419	2.856	5	50	IFBA	
CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc([N+](=O)[O-])c1	2858448	YRPDDLQWDZGMIC-UHFFFAOYSA-N	446.254	2.901	5	50	IFBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(C[C@H]4CCCO4)c3nc12	100662645	ORVLOEWRVGCRBX-GOSISDBHSA-N	443.507	2.546	5	50	IFBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O	225750906	RKENISGMPWTCEK-KBXIAJHMSA-N	431.426	2.725	5	50	IFBA	
Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3Cc3ccco3)c(=O)n2c1	100677417	SNXWDPLAXCMDSI-UHFFFAOYSA-N	429.436	2.601	5	50	IFBA	
CC(C)(C)CC[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(N)=O	225605176	YMCBQGBVFZLPAE-INIZCTEOSA-N	426.539	2.862	5	50	IFBA	
O=C(C[C@@H]1OCCc2ccccc21)NS(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F	225856413	QZFPOHJYYRSVCT-HNNXBMFYSA-N	428.825	2.896	5	50	IFBA	
COc1cc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1O[C@H](C)C(=O)O	2817411	ABTQOHCFRSCRRV-DZZSIBQASA-N	441.396	2.548	5	50	IFBA	
O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1	13757222	WBLUOXAUDSSLTK-YWXUCKCNSA-N	449.419	2.771	5	50	IFBA	
O=C(c1cccs1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N[C@@]1(O)C(F)(F)F	170623513	KOBVYOOJDQINFH-HUBLWGQQSA-N	431.417	2.925	5	50	IFBA	
Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)cc2)c(C)c1[N+](=O)[O-]	652794	AKJXCWRCAVDZME-GOSISDBHSA-N	443.357	2.877	5	50	IFBA	
O=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	2760450	OVUXYMXQCBAMOQ-UHFFFAOYSA-N	425.466	2.895	5	50	IFBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3CCC[C@H]3[C@@H]2C1=O	248129451	WIQMGZPVMIKVIS-MUGJNUQGSA-N	437.427	2.877	5	50	IFBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1	1126621	FLRHLALAFYOUGF-UHFFFAOYSA-N	430.170	2.655	5	50	IFBA	
CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NCCO)cc1	16115589	ICYRDTBOAWQBBB-HMMYKYKNSA-N	427.457	2.653	5	50	IFBA	
CC(C)(C)OC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	170597192	VOGNUUIMXQWOHP-INIZCTEOSA-N	425.507	2.690	5	50	IFBA	
CNC(=O)Cn1cc(NC(=O)[C@H](C)Oc2ccc3c(oc(=O)c4ccccc43)c2C)cn1	1529192139	ORABPVIAXBGVST-AWEZNQCLSA-N	434.452	2.603	5	50	IFBA	
CC(C)OC(=O)c1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	850472	HVLQWNXXBVLMNM-UHFFFAOYSA-N	425.397	2.785	5	50	IFBA	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCCN21	138103361	HYDLLJOQCTWYSF-YDLHNXBPSA-N	446.463	2.588	5	50	IFBA	
Nc1nc(NC[C@@H](O)c2ccc(F)cc2)c([N+](=O)[O-])c(NC[C@@H](O)c2ccc(F)cc2)n1	225650646	IOLRYADHDAHFIO-HZPDHXFCSA-N	446.414	2.536	5	50	IFBA	
O=C(CCc1ncc(-c2ccc(F)cc2)o1)NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1	170594687	PIWNJBOEWABVTI-UHFFFAOYSA-N	447.444	2.912	5	50	IFBA	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(C[C@@H]2CCCCO2)[C@@H]1O	252462937	XOSGGNQJKNBDSY-YYQGXTLYSA-N	425.593	2.638	5	50	IFBA	biogenic
O=C(CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1)N1CCOCC1	654095	HXBNCXDAHYVFLS-UHFFFAOYSA-N	436.511	2.520	5	50	IFBA	
CSCC[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)O	8826683	QMGWWINZGFBIID-CLEQQJOVSA-N	443.481	2.688	5	50	IFBA	
O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1C(F)(F)F	498337634	YNEAFGWRHJAHGR-UHFFFAOYSA-N	428.342	2.868	5	50	IFBA	
CC1=NN(C(=O)c2cccc(Cn3nc(C)c([N+](=O)[O-])c3C)c2)[C@@](O)(C(F)(F)F)C1	655736	HQPSHRDERWBHLO-KRWDZBQOSA-N	425.367	2.929	5	50	IFBA	
Cc1cccc2c1CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C1)C2	729414951	DCCUGWMXSKMGCI-SFHVURJKSA-N	443.525	2.889	5	50	IFBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	13479146	MTIKLEXJGDGAHT-SNVBAGLBSA-N	433.676	2.672	5	50	IFBA	
Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCCN21	138126613	PNZBCPISBINHIY-YDLHNXBPSA-N	446.463	2.643	5	50	IFBA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccc3c(c2)OCO3)N[C@H](c2ccc3c(c2)OCO3)[C@H]1[N+](=O)[O-]	239331383	KOGKQDDNBIWGRO-IYWMVGAKSA-N	443.412	2.846	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	1216127	QWEIWSDLWMKBHN-CQSZACIVSA-N	425.397	2.631	5	50	IFBA	
NS(=O)(=O)Cc1cccc(NC(=O)c2cccc3c(=O)c4cccc(F)c4[nH]c23)c1	436237013	BUELAIPOHHZILN-UHFFFAOYSA-N	425.441	2.861	5	50	IFBA	
C[C@@]1(c2ccc(CNC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)NC(=O)NC1=O	445187448	NDLRJKXYTNWTRU-VWLOTQADSA-N	440.459	2.666	5	50	IFBA	
Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4ccco4)c3nc12	702620	AGAQWWRTLUJMNN-UHFFFAOYSA-N	446.488	2.911	5	50	IFBA	
O=C1C[C@@H](N2CCO[C@H](c3ccc(Cl)cc3)C2)C(=O)N1CCc1ccc([N+](=O)[O-])cc1	2325829001	XQTATNZCWNKXMV-UXHICEINSA-N	443.887	2.992	5	50	IFBA	
O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	9234390	YGFKRLXIPKWQNC-SLFFLAALSA-N	436.468	2.875	5	50	IFBA	
COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC[C@@H]2CCCO2)c1	13153410	CUZXYDBOYIURJR-KRWDZBQOSA-N	428.445	2.563	5	50	IFBA	
Cc1cc(C)c(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1	1179787	UJVXWVGJMHYDCE-QGZVFWFLSA-N	431.470	2.838	5	50	IFBA	
C[C@@H]1CCc2c(sc3nc4c5ccccc5c(N5CCN(CCO)CC5)nn4c(=O)c23)C1	19910709	NNAFXWMZSRTNKQ-OAHLLOKOSA-N	449.580	2.697	5	50	IFBA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc([N+](=O)[O-])cc6)[C@@H]45)[C@H]3C2=O)cc1	248376489	CSHCMAAIBIKRNH-MWDFQMAHSA-N	445.431	2.972	5	50	IFBA	
O=c1nc2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1	254741540	ZLESZEOZBWKAAO-UHFFFAOYSA-N	444.428	2.894	5	50	IFBA	aggregator
Cc1ccc(S(=O)(=O)Nc2nnc3ccc(Br)cn23)c(C)c1[N+](=O)[O-]	2325852783	SQOUYQDLSTUYAV-UHFFFAOYSA-N	426.252	2.818	5	50	IFBA	
COCCS(=O)(=O)c1ccc(CC(=O)OCc2ccc(Cl)c([N+](=O)[O-])c2)cc1	241316865	LVPFYPYOVDBRPH-UHFFFAOYSA-N	427.862	2.954	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSC1CCCCC1)S(C)(=O)=O	16226956	NZRLQWOLQHBOAT-UHFFFAOYSA-N	445.563	2.552	5	50	IFBA	
COc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	8396686	MAOHKOQJHDHECE-UHFFFAOYSA-N	433.486	2.730	5	50	IFBA	
Cc1nc(O)cc(C(=O)N2CCC([C@@H]3CCCN3c3ncc([N+](=O)[O-])cc3Cl)CC2)n1	2332239552	JJKSBRBSRYJXJZ-KRWDZBQOSA-N	446.895	2.968	5	50	IFBA	
Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)cc2)c(C)c1[N+](=O)[O-]	652790	AKJXCWRCAVDZME-SFHVURJKSA-N	443.357	2.877	5	50	IFBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C	2851903	JADBHKXIBGVIKO-UHFFFAOYSA-N	440.485	2.944	5	50	IFBA	
CS(=O)(=O)[C@@H]1CCCCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1	170615001	RBYCXCMJLBUASQ-CYBMUJFWSA-N	437.440	2.841	5	50	IFBA	
COc1cc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)cc1Cl	943327	DPUVFXKIZAFJPO-UHFFFAOYSA-N	433.804	2.890	5	50	IFBA	
C[C@@H](OC(=O)N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1)c1ccccc1[N+](=O)[O-]	98052541	HEJYBLHNZFMIKT-PSLIRLAXSA-N	432.341	2.604	5	50	IFBA	in-vitro
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(C[C@@H]4CCCO4)c3nc12	100662644	ORVLOEWRVGCRBX-SFHVURJKSA-N	443.507	2.546	5	50	IFBA	
NC(=O)c1ncn(C2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1N	225813748	PHQWUNLETRAGDT-UHFFFAOYSA-N	432.790	2.986	5	50	IFBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC[C@H]1CCCO1	8682335	DCXBWEUFTGLSOM-GOSISDBHSA-N	446.529	2.697	5	50	IFBA	
CN1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1	8892224	SFIRVCUJLRSMRY-UHFFFAOYSA-N	433.509	2.510	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1	861867	KWUSZXZOCHIGJF-MTGKDYNDSA-N	449.488	2.707	5	50	IFBA	
CCn1cc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)c(C(=O)OC(C)C)n1	2729258	RXWDFUHHZBCDJN-UHFFFAOYSA-N	442.432	2.862	5	50	IFBA	
O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1c1ccc(F)cc1	230055215	JFSQCMFCQWCEPE-LAUBAEHRSA-N	440.387	2.605	5	50	IFBA	
COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	2862522	RITIKGHQPCAGGE-UHFFFAOYSA-N	437.474	2.651	5	50	IFBA	
CCOC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	12412652	SDBOPUFIDBTSRB-CQSZACIVSA-N	435.487	2.718	5	50	IFBA	
COc1ccc2nc(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2c1	1775915	JZSOEGYTWFFIJB-UHFFFAOYSA-N	426.410	2.838	5	50	IFBA	
COc1ccc(C(=O)NCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1	2877991	RKHRSBGILSDKNX-UHFFFAOYSA-N	441.469	2.637	5	50	IFBA	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	3129717	QNIXJMRZLDLHFU-UHFFFAOYSA-N	428.806	2.622	5	50	IFBA	
COc1ccc(OC)c(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)c1	13322859	QSFUDRCSDILGHU-UHFFFAOYSA-N	430.461	2.970	5	50	IFBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	15767620	SBWLRSLFIGIYAT-OKILXGFUSA-N	449.485	2.654	5	50	IFBA	
CCOC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1	13880586	FKWJORXPWOADJL-UHFFFAOYSA-N	440.456	2.538	5	50	IFBA	
COCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3ccccc3nc21	100679453	FREDNXPPECKTBP-MRXNPFEDSA-N	431.496	2.656	5	50	IFBA	
CCCCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@@H]32)C1=O	245325284	FDFUIIOYODATOM-VAAYTHEESA-N	430.461	2.838	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	829124	JUTAKLXJWVZJLY-JKALPCAWSA-N	449.488	2.707	5	50	IFBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1OC	9892001	IJUSDTQELWQTIE-UHFFFAOYSA-N	441.893	2.776	5	50	IFBA	
COCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3ccccc3nc21	100679459	FREDNXPPECKTBP-INIZCTEOSA-N	431.496	2.656	5	50	IFBA	
Cc1ccc(CSCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	2815357	KCFKQEFNKBYUTE-UHFFFAOYSA-N	437.543	2.719	5	50	IFBA	
CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2[N+](=O)[O-])C[C@H]1C(=O)O	169725427	AIBGSPPJQSEKJO-ZDUSSCGKSA-N	430.255	2.868	5	50	IFBA	
O=C(CN1CCN(Cc2ccccc2)CC1)NCCNc1ccc([N+](=O)[O-])cc1Cl	12376415	TVSKXLGXGJDVEO-UHFFFAOYSA-N	431.924	2.594	5	50	IFBA	
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1CCOCC1	1144634	BQMJCRITURRQDK-UHFFFAOYSA-N	439.497	2.853	5	50	IFBA	
CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1	9891993	FNSMRFSXEBGVKL-UHFFFAOYSA-N	440.500	2.793	5	50	IFBA	
COc1nn(CCC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1[N+](=O)[O-]	19635329	LIMYFTWTKGWHOG-UHFFFAOYSA-N	442.303	2.841	5	50	IFBA	
O=C(Cc1ccc(Br)cc1)Nc1cc(SC[C@@H](O)CO)cc([N+](=O)[O-])c1	2765094	UROGZHXXRNDSDU-HNNXBMFYSA-N	441.303	2.984	5	50	IFBA	
COc1ccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c(OC)c1	8443859	DHBKJMOOOYEJCB-UHFFFAOYSA-N	431.489	2.947	5	50	IFBA	
C[C@@](O)(CNC(=O)c1cccc([N+](=O)[O-])c1I)c1ccc(F)cc1	170595102	DCCLCQVHEKEKTC-MRXNPFEDSA-N	444.200	2.976	5	50	IFBA	
COc1ccc(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]	13571424	NCQGEXDYMKDBKF-JTQLQIEISA-N	433.676	2.672	5	50	IFBA	
COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]42)cc1	245255666	KDZGOUZYBVKMTF-WDMXLXEJSA-N	433.420	2.778	5	50	IFBA	
Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	2876597	RQKDHRUWJXIOGP-UHFFFAOYSA-N	429.433	2.767	5	50	IFBA	
O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc2c(c1)OCO2	12858901	DHDDHLKRILVASO-UHFFFAOYSA-N	448.888	2.814	5	50	IFBA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@+]1(C)[O-]	247964829	HFGDOEGDRDVXPX-IEGUWTFLSA-N	429.425	2.894	5	50	IFBA	in-vitro
C[C@]1(c2cccc(NC(=O)c3ccc4[nH]c5ccccc5c(=O)c4c3)c2)NC(=O)NC1=O	436095405	AJMTZBQTXNIYTL-XMMPIXPASA-N	426.432	2.988	5	50	IFBA	
CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12	888088896	WPVRLSKXYXAPOA-NHCDEPBKSA-N	436.512	2.693	5	50	IFBA	
COC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1[C@H](C(=O)OC)CC2	1744152	YWIBVDYVTZRCFX-GFCCVEGCSA-N	434.426	2.663	5	50	IFBA	
CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2[N+](=O)[O-])CC1	12381888	KIZTUEKRLOZLJV-UHFFFAOYSA-N	426.473	2.917	5	50	IFBA	
O=C(c1c[nH]nc1[N+](=O)[O-])N1CC[C@@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1	952895266	YPGVEAHKRTUKPX-MRXNPFEDSA-N	440.313	2.853	5	50	IFBA	
CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1	16383238	DWXPBZVQVPRFDQ-INIZCTEOSA-N	445.495	2.820	5	50	IFBA	
CCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	1422922	FVFNYRGDRCMRIT-OAHLLOKOSA-N	439.350	2.681	5	50	IFBA	
CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@@H]34)c([N+](=O)[O-])c2)CC1	248148547	SNKRPZIJCBKFGR-RDGCENLJSA-N	434.562	2.768	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1	861865	KWUSZXZOCHIGJF-LVSKKATPSA-N	449.488	2.707	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1	13590209	CWDWQYGIRAOCLU-ITICKHJUSA-N	449.488	2.707	5	50	IFBA	
C[C@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)c1ccccc1	16383194	LRFXVCHUVYFTFG-INIZCTEOSA-N	428.464	2.921	5	50	IFBA	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H]2CCC[C@H]2C(N)=O)c([N+](=O)[O-])c1	252674801	SPAOZLMYTJCDIQ-IAGOWNOFSA-N	432.502	2.876	5	50	IFBA	
COc1cc(/C=C2\SC(=N)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	15800417	XCFXGKFCUHHNBY-ZROIWOOFSA-N	435.439	2.510	5	50	IFBA	
Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c(C)c1[N+](=O)[O-]	2778950	ROANGHMMWUCZFX-SNVBAGLBSA-N	444.517	2.773	5	50	IFBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	101097553	PTEOVZFEVIBIJC-KFMSBCHRSA-N	431.404	2.931	5	50	IFBA	
COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC	13153486	TXKREAVBBIKUPR-UHFFFAOYSA-N	441.484	2.823	5	50	IFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	239248005	XVWNRVPLEHBXBP-WPCMGHOJSA-N	431.448	2.952	5	50	IFBA	
CCOc1c(O)ccc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-]	16361670	FJMKYDDNDZKCJM-QGZVFWFLSA-N	426.429	2.643	5	50	IFBA	
CCOc1ccc(NC(=O)CSc2nnc(CCn3cc([N+](=O)[O-])cn3)n2CC)cc1	19643438	WGDVFKOMLGWXEH-UHFFFAOYSA-N	445.505	2.775	5	50	IFBA	
CCN1C(=O)/C(=C\c2cnn(CC)c2)N=C1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	17095806	HZOTYHBRFKBJOK-CXUHLZMHSA-N	428.474	2.742	5	50	IFBA	
Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1	443961533	QDABRSCIOXKCAL-HZPDHXFCSA-N	431.537	2.866	5	50	IFBA	
O=C(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1	944192	UFIVBZOAQTWXJZ-UHFFFAOYSA-N	428.264	2.664	5	50	IFBA	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1	834811	AMEZNJBZYZHSQO-UHFFFAOYSA-N	432.454	2.809	5	50	IFBA	
Cn1cc([C@@H](NS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)C(F)(F)F)cn1	446948432	AOCVAOAEYSRZGP-LLVKDONJSA-N	443.201	2.673	5	50	IFBA	
COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc([N+](=O)[O-])c1	2818330	NDGOFPBWPXOGBJ-UHFFFAOYSA-N	435.458	2.711	5	50	IFBA	
CNC(=O)Cn1cc(NC(=O)[C@@H](C)Oc2ccc3c(oc(=O)c4ccccc43)c2C)cn1	1529192140	ORABPVIAXBGVST-CQSZACIVSA-N	434.452	2.603	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl	3130767	WXDKIMIDWSOVJB-SNVBAGLBSA-N	444.728	2.857	5	50	IFBA	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H]2CCC[C@H]2C(N)=O)c([N+](=O)[O-])c1	252674802	SPAOZLMYTJCDIQ-SJORKVTESA-N	432.502	2.876	5	50	IFBA	
O=C(COc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccco1	16382183	WKDOMHXLBXAQMB-UHFFFAOYSA-N	438.440	2.725	5	50	IFBA	
COc1ccc(CC(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1	2881838	IBLYJANWQQAUDH-UHFFFAOYSA-N	427.486	2.883	5	50	IFBA	
COc1ccc(Cl)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	2844492	RUHLVIONJDYQSN-UHFFFAOYSA-N	427.866	2.970	5	50	IFBA	
CC(C)(C)OC(=O)N1CC[C@H](NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1	328589593	SZJZFVWTAYNJCZ-KRWDZBQOSA-N	441.550	2.994	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1	8385860	IWOLRNLBQCMRMF-UHFFFAOYSA-N	438.893	2.718	5	50	IFBA	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1	2786748	SNQDRNRMNIWWOO-SFHVURJKSA-N	429.498	2.580	5	50	IFBA	
COc1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1OC	1074344	RAKRUVYIISKQDZ-UHFFFAOYSA-N	443.485	2.963	5	50	IFBA	
O=C(O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1	8396680	JYXMAIBTFWSTEV-UHFFFAOYSA-N	449.441	2.782	5	50	IFBA	
O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]	1049163	KRTVYKWFEMJFPO-AWEZNQCLSA-N	439.877	2.958	5	50	IFBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccn1	6076767	HUSWSMUOQKJSGX-UHFFFAOYSA-N	426.454	2.502	5	50	IFBA	
COc1ccc(OC)c(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1	9057288	KCBIIEOPLZOPDD-UHFFFAOYSA-N	431.489	2.947	5	50	IFBA	
O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)N[C@H]1COc2ccccc2C1	170613327	UELQDSNSOJUQMX-SNVBAGLBSA-N	431.239	2.778	5	50	IFBA	
O=C(CCc1ccccc1)NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	225690970	RFWHWCBQFMWSEJ-UHFFFAOYSA-N	431.239	2.934	5	50	IFBA	
CCOC(=O)c1nc2c(s1)N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)CCCC2	328594084	OHJYPPVWVVEBRS-UHFFFAOYSA-N	441.487	2.768	5	50	IFBA	
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	3142184	UUCDDKCYKJQPFO-QGZVFWFLSA-N	426.385	2.889	5	50	IFBA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1	13563163	KBQZNKGWZLRXRM-MPGHIAIKSA-N	439.346	2.707	5	50	IFBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1	2765262	TUWYFZVRAYPQFE-UHFFFAOYSA-N	444.557	2.566	5	50	IFBA	
O=C(c1nc[nH]n1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1	16401639	GIGHHIXYNKAXOE-UHFFFAOYSA-N	441.879	2.941	5	50	IFBA	
Cc1cccc(CN2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])cc(C)c3F)CC2)c1	170616552	KODYYCJEPZLLIR-UHFFFAOYSA-N	429.448	2.852	5	50	IFBA	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2CCCN21	245246092	HYDLLJOQCTWYSF-LYXWCMDISA-N	446.463	2.588	5	50	IFBA	
O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCN1CCOCC1	19861577	XJNVWLGXGQZBHH-HXUWFJFHSA-N	435.436	2.579	5	50	IFBA	
O=c1c2ccccc2nc(SCn2ccc([N+](=O)[O-])n2)n1CCn1cc(Cl)cn1	2741196	QLDSJKHDQORLBN-UHFFFAOYSA-N	431.865	2.801	5	50	IFBA	
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(Cl)c(Cl)c1	1164484	HNZYYFXOGNWGRM-UHFFFAOYSA-N	437.191	2.924	5	50	IFBA	
O=C(OCc1nnc2c(=O)[nH]ccn12)c1ccc(SCc2ccccc2)c([N+](=O)[O-])c1	1875337126	NMGBWNMQQQAUAG-UHFFFAOYSA-N	437.437	2.975	5	50	IFBA	
CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	1150353	SQTSOICACFSXBC-UHFFFAOYSA-N	428.264	2.762	5	50	IFBA	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(C[C@H]2CCCCO2)[C@@H]1O	252462936	XOSGGNQJKNBDSY-QFUWDULGSA-N	425.593	2.638	5	50	IFBA	biogenic
C[C@@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)c1cccs1	16383207	CSAKRRPGFDBVRQ-CQSZACIVSA-N	434.493	2.983	5	50	IFBA	
Cn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	16474795	UPLKZLCUCOAXCY-UHFFFAOYSA-N	443.460	2.810	5	50	IFBA	
CCOc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1	9469481	KWAYUZAJNREONW-KRWDZBQOSA-N	438.484	2.695	5	50	IFBA	
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O	15722340	MLWRVKIJFVUCNO-HNNXBMFYSA-N	425.438	2.969	5	50	IFBA	in-vitro
CCSc1n[nH]c(-n2ccc3nc4ccn(Cc5ccccc5)c(=O)c4cc3c2=O)n1	40398925	ZOKYHBAGCPBWDW-UHFFFAOYSA-N	430.493	2.979	5	50	IFBA	
N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1	100479901	DAMDQEJEZBNBET-UHFFFAOYSA-N	439.475	2.894	5	50	IFBA	aggregator
CC1=NN(C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)[C@@](O)(C(F)F)C1	13960110	IMDSPQHEQYFSPW-INIZCTEOSA-N	429.767	2.657	5	50	IFBA	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1[N+](=O)[O-]	2951827	SVPYKSPVCHMOAA-UHFFFAOYSA-N	443.441	2.755	5	50	IFBA	
Cc1ccc(N(C[C@H](O)CN2CCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	6034747	DVXSEOGOURDSAQ-LJQANCHMSA-N	433.530	2.945	5	50	IFBA	
O=C(COc1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	15822696	NWZUQUYYPWNOFX-UHFFFAOYSA-N	434.905	2.850	5	50	IFBA	
COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2N2CCCN12	138543025	ZUGSKSUVRQAMHQ-IPMKNSEASA-N	442.859	2.792	5	50	IFBA	
COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1	1184404	ZYOCOCMGYIDYGB-CYBMUJFWSA-N	436.848	2.940	5	50	IFBA	
CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	19721032	ZKZKZOIXSSYBMD-OAQYLSRUSA-N	438.484	2.838	5	50	IFBA	
C[C@H]1CCc2c(sc3nc4c5ccccc5c(N5CCN(CCO)CC5)nn4c(=O)c23)C1	19910713	NNAFXWMZSRTNKQ-HNNXBMFYSA-N	449.580	2.697	5	50	IFBA	
Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4cccnc4)c3nc12	100627628	FZIDTGFRCBCPGX-UHFFFAOYSA-N	442.523	2.943	5	50	IFBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	2060666	MOUDUBBAPNUGPP-UHFFFAOYSA-N	440.484	2.653	5	50	IFBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	239174312	PTEOVZFEVIBIJC-LFSCOCTRSA-N	431.404	2.931	5	50	IFBA	
O=[N+]([O-])c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	2857877	HFWWSHYBEWOZJL-UHFFFAOYSA-N	440.934	2.952	5	50	IFBA	
CCOc1cc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1OC	19532085	NTJYFVHIOBBVSP-UHFFFAOYSA-N	435.502	2.509	5	50	IFBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1Cc1ccccc1	9122785	GUAIUIUFCCJIAY-XXBNENTESA-N	434.452	2.775	5	50	IFBA	
COc1ccc2c(ccn2CCC(=O)N2C[C@@H]3C[C@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)c1	886024592	LFGHRVJRLSWQGB-DOTOQJQBSA-N	436.468	2.756	5	50	IFBA	
CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)[C@](O)(C(F)(F)F)C1	652543	RRFNBODQRSSBGR-QGZVFWFLSA-N	425.367	2.929	5	50	IFBA	
O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	1813038	ZLAWIQAEKBWOAN-UHFFFAOYSA-N	434.455	2.870	5	50	IFBA	
CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1	12843066	MOBLNHJUDWDHKP-UHFFFAOYSA-N	441.513	2.780	5	50	IFBA	
C=CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1	1875372039	UPWVULARIFLCPY-CQSZACIVSA-N	440.422	2.687	5	50	IFBA	
CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1	9720425	YYOGVCIKSJGZJY-UHFFFAOYSA-N	430.530	2.629	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	829122	JUTAKLXJWVZJLY-SQWSFHKJSA-N	449.488	2.707	5	50	IFBA	
CC[C@@H](C(=O)NCCn1cc(Cl)c([N+](=O)[O-])n1)n1nc(C(F)(F)F)c2c1CCC2	20607604	RKOZIWZFHBVEOG-NSHDSACASA-N	434.806	2.916	5	50	IFBA	
COc1cccc(C(=O)NS(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])c1	225690892	PVGGKBTXOHIKHM-UHFFFAOYSA-N	433.211	2.624	5	50	IFBA	
C=CC(=O)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1	1875365735	UKGMBRRBZUAREV-UHFFFAOYSA-N	440.422	2.687	5	50	IFBA	
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1	35830495	BYYHLKGUJXORNS-GOSISDBHSA-N	443.412	2.689	5	50	IFBA	
CN(CCN(C)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])CC(F)F	170619641	BLYTTZOYNPTXLI-UHFFFAOYSA-N	434.509	2.793	5	50	IFBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	15686132	XDIGFTOZKOWVEB-UHFFFAOYSA-N	425.850	2.521	5	50	IFBA	
COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)c2c1	20375698	AZFPUDTTYNSKBU-UHFFFAOYSA-N	437.452	2.976	5	50	IFBA	
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1	15821947	HFUVMSMVAPWQOP-UHFFFAOYSA-N	426.454	2.502	5	50	IFBA	
O=C(NCc1ccc(CN2CCOCC2)o1)Nc1cc([N+](=O)[O-])ccc1OC(F)F	170616992	DMRCBIUYOIEBGE-UHFFFAOYSA-N	426.376	2.943	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	1216128	QWEIWSDLWMKBHN-AWEZNQCLSA-N	425.397	2.631	5	50	IFBA	
CCOC(=O)c1sc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)c(C(=O)OCC)c1C	12413650	LDJXOKYGPKHWRX-UHFFFAOYSA-N	438.462	2.934	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3CCC[C@@H]3[C@@H]2C1=O	217579564	XRFUZDGZJQPXTQ-SEVLPDGMSA-N	449.463	2.747	5	50	IFBA	
CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC	19533876	QBSLDBGLKWZZNR-UHFFFAOYSA-N	435.502	2.509	5	50	IFBA	
CC(C)(C)OC(=O)N1CCN(c2cc(Br)ccc2[N+](=O)[O-])C[C@H]1C(=O)O	169725416	JKFYPZMROOQTGG-ZDUSSCGKSA-N	430.255	2.868	5	50	IFBA	
CCOC(=O)C[C@H](NS(=O)(=O)c1cccc2nsnc12)c1cccc([N+](=O)[O-])c1	8856595	PFFXZYLXISIBFW-AWEZNQCLSA-N	436.471	2.572	5	50	IFBA	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]42)cc1	248376491	CSHCMAAIBIKRNH-WWFOSYLESA-N	445.431	2.972	5	50	IFBA	
Nc1nccc([C@@H]2CCCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])C2)n1	170616219	CXWUVCXWKZURDV-SNVBAGLBSA-N	431.396	2.645	5	50	IFBA	
C=CC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1	1875372038	UPWVULARIFLCPY-AWEZNQCLSA-N	440.422	2.687	5	50	IFBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	8757416	SBWLRSLFIGIYAT-ZIAGYGMSSA-N	449.485	2.654	5	50	IFBA	
Cc1ccc(S(=O)(=O)Nc2nc3cc(Br)ccn3n2)c(C)c1[N+](=O)[O-]	2325851683	GMUSUJMRQPRFLR-UHFFFAOYSA-N	426.252	2.818	5	50	IFBA	
CCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1OC	19852801	FRYDJWOHRVNEIQ-UHFFFAOYSA-N	435.502	2.509	5	50	IFBA	
Cc1ccc(N(C[C@H](O)CN2CCCCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	22170571	TUMHZWYHSGFAJM-HXUWFJFHSA-N	433.530	2.945	5	50	IFBA	
Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccc(Cn2cc(Br)cn2)cc1	2795677	YSSZEKWWKZQILO-UHFFFAOYSA-N	433.266	2.537	5	50	IFBA	
C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=N)c1ccccc1	100589200	WRJGCYQNNYXOIS-SJLPKXTDSA-N	443.507	2.799	5	50	IFBA	
CCCCNC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc(C)n1C	170617397	XVGKLKNQFALRAS-UHFFFAOYSA-N	429.886	2.621	5	50	IFBA	
CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1	9246782	ZNGBQXUMTHMWSB-UHFFFAOYSA-N	440.500	2.793	5	50	IFBA	
CC(C)(C)OC(=O)N1CC[C@@H](NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1	328589594	SZJZFVWTAYNJCZ-QGZVFWFLSA-N	441.550	2.994	5	50	IFBA	
COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1	16361184	ABLWVCANNMEASE-UHFFFAOYSA-N	430.486	2.847	5	50	IFBA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	1127196	ZRPZWCXXGMWGQB-CQSZACIVSA-N	448.501	2.528	5	50	IFBA	
C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CC[C@@]12CCCN(C(=O)OC(C)(C)C)C2	170614471	RMDFKAGTWQNDAJ-IVZQSRNASA-N	446.504	2.715	5	50	IFBA	
CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)[C@@](O)(C(F)(F)F)C1	652539	RRFNBODQRSSBGR-KRWDZBQOSA-N	425.367	2.929	5	50	IFBA	
COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc12	1080545	OSYLZKCYPVYXDU-UHFFFAOYSA-N	427.388	2.811	5	50	IFBA	
COc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1OC	13957808	PDDAROPBJDAUNU-UHFFFAOYSA-N	425.445	2.984	5	50	IFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@H]2C1	249684698	DYCVVCHUXHNSEM-XXBNENTESA-N	449.467	2.771	5	50	IFBA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1	13563159	KBQZNKGWZLRXRM-DAYGRLMNSA-N	439.346	2.707	5	50	IFBA	
Cc1cc2c(=O)n(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)c(C)nc2s1	2778550	JIZOJZXWUIUAKS-UHFFFAOYSA-N	442.457	2.822	5	50	IFBA	
O=C(NCCCO)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1	16115092	XFLBQARRYBHSLW-SFQUDFHCSA-N	448.273	2.627	5	50	IFBA	
CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@@H]43)c([N+](=O)[O-])c2)CC1	248148541	SNKRPZIJCBKFGR-LZRWSTQFSA-N	434.562	2.768	5	50	IFBA	
O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)N1CCN(Cc2c(F)cccc2Cl)CC1	20045546	WEKUNUYZDVXQMG-UHFFFAOYSA-N	430.267	2.972	5	50	IFBA	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21	245246492	MUDFLOGWSRAWHE-RAZUEPIFSA-N	446.463	2.588	5	50	IFBA	
Cc1ccc(N(C[C@@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	2905805	RGOSFAQEHZTQOY-FQEVSTJZSA-N	444.513	2.973	5	50	IFBA	
C[C@@H](CO)[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1	225606579	GMAQERRHKSTTBQ-MGPLVRAMSA-N	444.307	2.786	5	50	IFBA	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1	13757224	WBLUOXAUDSSLTK-ZSFFSCSXSA-N	449.419	2.771	5	50	IFBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Br)c3)CC2)cc1	19853280	UVTUVRHWYUWOSY-UHFFFAOYSA-N	440.319	2.864	5	50	IFBA	
Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])n1	8385729	MNHOOZGXPZRBOQ-UHFFFAOYSA-N	441.513	2.908	5	50	IFBA	
CCCCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1	2827484	HANMHCSAPSPJHC-UHFFFAOYSA-N	437.474	2.943	5	50	IFBA	
Cc1ccc2c(c1)CCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	773378523	ICUBWESEUWOYBV-KRWDZBQOSA-N	429.498	2.893	5	50	IFBA	
COCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100627934	IVIPYOMRRZJNAG-MRXNPFEDSA-N	431.496	2.574	5	50	IFBA	
Cc1cc(C)n(CCNC(=O)[C@@H](C)Oc2ccc3c(c2)oc(=O)c2ccccc23)c(=O)n1	825132083	ZTMIICSNKPVHNU-MRXNPFEDSA-N	433.464	2.703	5	50	IFBA	
CN1CCN(c2cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c([N+](=O)[O-])cc2F)CC1	16156384	LWIAQOMDPLEERW-UHFFFAOYSA-N	445.470	2.587	5	50	IFBA	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1O[C@H]2[C@@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@@H]12	245328164	SORGFXCWQFLVGU-INEZEAPOSA-N	439.811	2.554	5	50	IFBA	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCc2ccccc2C1	953369	WSDAQQKBGUZLQI-GOSISDBHSA-N	429.498	2.580	5	50	IFBA	
Cc1cc(C)c(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1	1179788	UJVXWVGJMHYDCE-KRWDZBQOSA-N	431.470	2.838	5	50	IFBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1N1CCCC1	9236157	QSRSCLGSIUJRAF-UHFFFAOYSA-N	434.493	2.845	5	50	IFBA	
CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Br)C[C@H]1C(=O)O	169725374	VCGXLNVMOUMYHR-ZDUSSCGKSA-N	430.255	2.868	5	50	IFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@@H]2C1	17044010	DYCVVCHUXHNSEM-CVDCTZTESA-N	449.467	2.771	5	50	IFBA	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCc2ccccc21	498878535	QJNXCCKTAAGHOO-QGZVFWFLSA-N	429.498	2.975	5	50	IFBA	
O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCN1CCOCC1	19861575	XJNVWLGXGQZBHH-FQEVSTJZSA-N	435.436	2.579	5	50	IFBA	
COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C	2876901	LJDNMJWDBYTQEX-UHFFFAOYSA-N	441.469	2.888	5	50	IFBA	
CCOc1ccccc1C(=O)N1CCC(NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1	116938917	QIBXEENIFJOEKK-UHFFFAOYSA-N	427.457	2.793	5	50	IFBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1	239338654	KWVFKVANTBSHSG-VUEDXXQZSA-N	446.415	2.946	5	50	IFBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1	6126272	MPISFELVZBGMJX-UHFFFAOYSA-N	444.557	2.566	5	50	IFBA	
Nc1nc(NC[C@H](O)c2ccc(F)cc2)c([N+](=O)[O-])c(NC[C@H](O)c2ccc(F)cc2)n1	225650620	IOLRYADHDAHFIO-HOTGVXAUSA-N	446.414	2.536	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	1141586	NACQXYMLVYCLGW-UHFFFAOYSA-N	443.865	2.670	5	50	IFBA	
C[C@H](OC(=O)N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1)c1ccccc1[N+](=O)[O-]	98052540	HEJYBLHNZFMIKT-VFZGTOFNSA-N	432.341	2.604	5	50	IFBA	in-vitro
C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CC[C@]12CCCN(C(=O)OC(C)(C)C)C2	170614472	RMDFKAGTWQNDAJ-NYHFZMIOSA-N	446.504	2.715	5	50	IFBA	
O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCCN1CCOCC1	12849516	RKFYBPHPBFYTAV-UHFFFAOYSA-N	444.444	2.676	5	50	IFBA	
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1	100398498	KCZSTMOPZYQNSH-IDPBPBMLSA-N	445.431	2.642	5	50	IFBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccncc1	854572	ONOCPAFJQRNXJL-UHFFFAOYSA-N	426.454	2.502	5	50	IFBA	
COc1ccc(NC(=S)N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	4558641	AYHCJIBTRMMIDY-SNVBAGLBSA-N	444.728	2.857	5	50	IFBA	
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1	35830493	BYYHLKGUJXORNS-SFHVURJKSA-N	443.412	2.689	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	8647891	NFEOWAXABGMSGZ-UHFFFAOYSA-N	446.407	2.962	5	50	IFBA	
N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	16730409	DHZLXICVUXSSLM-UHFFFAOYSA-N	436.475	2.502	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1CCCCC1)S(=O)(=O)c1ccccc1	864230	HLJACWICPMCAEP-SFHVURJKSA-N	449.529	2.646	5	50	IFBA	
O=c1[nH]c(O)nc(/C=C/c2cc(Br)cc(Br)c2O)c1[N+](=O)[O-]	4020859	UHYWUZDDWSTLIS-OWOJBTEDSA-N	433.012	2.785	5	50	IFBA	
O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2	1180988	RXRHBTCCSHZCMS-PXNMLYILSA-N	434.399	2.720	5	50	IFBA	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1	2883147	CTFMJKHZPOJLQT-UHFFFAOYSA-N	433.486	2.951	5	50	IFBA	
CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)NCc1ccc(Cl)cc1	20214161	AQGSKILOUIYHSI-UHFFFAOYSA-N	449.924	2.707	5	50	IFBA	
NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1	2880882	QDTBEFTYBCMSLQ-UHFFFAOYSA-N	446.466	2.629	5	50	IFBA	
O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCN1[C@H]2c1ccc(F)cc1	138559377	TTXAYVNAUGHDQE-OKZBNKHCSA-N	430.823	2.923	5	50	IFBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	826757	GZAKLGXDOJYMTQ-UHFFFAOYSA-N	439.877	2.830	5	50	IFBA	
COCCn1c(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)cc2ccccc21	886024618	SFEYLZMRGHZJPI-DOTOQJQBSA-N	436.468	2.617	5	50	IFBA	
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	3142185	UUCDDKCYKJQPFO-KRWDZBQOSA-N	426.385	2.889	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1	9554149	QFLBOMKTJDGDAJ-UHFFFAOYSA-N	446.407	2.962	5	50	IFBA	
C[C@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)c1cccs1	16383211	CSAKRRPGFDBVRQ-AWEZNQCLSA-N	434.493	2.983	5	50	IFBA	
CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cccc([N+](=O)[O-])c1	1126059	GFKVOYCAKHPVSS-UHFFFAOYSA-N	428.264	2.762	5	50	IFBA	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	1124999	FKNXBSVVYRFNHN-UHFFFAOYSA-N	440.475	2.935	5	50	IFBA	
O=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1	6145976	KBLOCQYRRYXJCX-MHZLTWQESA-N	443.421	2.872	5	50	IFBA	
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1	239125215	KCZSTMOPZYQNSH-ZCLUNYJNSA-N	445.431	2.642	5	50	IFBA	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2CCCN21	245246093	HYDLLJOQCTWYSF-RAZUEPIFSA-N	446.463	2.588	5	50	IFBA	
COc1cc(CN2CCN(Cc3cccc(OC)c3OC)CC2)c([N+](=O)[O-])cc1OC	9057291	KHBLDOMEAUHJST-UHFFFAOYSA-N	431.489	2.947	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@H]2C(=O)c1ccc(C)cc1	245329137	XRFUZDGZJQPXTQ-MBPVOVBZSA-N	449.463	2.747	5	50	IFBA	
Nc1nnc2n1[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(CC(=O)c1ccc([N+](=O)[O-])cc1)=N2	104194910	SDHHTZOWZBWQFN-MRXNPFEDSA-N	449.383	2.850	5	50	IFBA	
C[C@@]1(CNC(=O)Cc2cccc([N+](=O)[O-])c2)CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1	225669542	MQWILCJLYDWJEK-QFIPXVFZSA-N	440.456	2.643	5	50	IFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	859490	DUTDKKBMWLVRTR-UHFFFAOYSA-N	425.850	2.521	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1	8964978	KWUSZXZOCHIGJF-ITICKHJUSA-N	449.488	2.707	5	50	IFBA	
Cc1cc(C)n(C[C@H](O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)n1	1162258	IIWPGQJVXYUBHY-IBGZPJMESA-N	430.486	2.665	5	50	IFBA	
COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NC[C@@H]2CCCO2)cc1	6924791	PBSLJLSLTAKEDS-XAJRUKRBSA-N	425.441	2.670	5	50	IFBA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H](C4OCCO4)C3)c([N+](=O)[O-])c2)C1	229785227	UECKCFOCOPIALP-JKSUJKDBSA-N	439.534	2.605	5	50	IFBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O	239403024	RKENISGMPWTCEK-TUVASFSCSA-N	431.426	2.725	5	50	IFBA	
Cc1ccc(N(C[C@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	6188958	FEOIFNAIEGTVFA-LJQANCHMSA-N	444.513	2.973	5	50	IFBA	
COc1ccc(CNC(=O)COc2ccc(I)cc2)cc1[N+](=O)[O-]	1125303	AIQUSMCRGFDCKE-UHFFFAOYSA-N	442.209	2.903	5	50	IFBA	
COc1cc(-n2nnnc2SCCn2c([N+](=O)[O-])cnc2C)c(OC)cc1Cl	683823	XVBBQCUWPVEYMV-UHFFFAOYSA-N	425.858	2.538	5	50	IFBA	
CCOC(=O)c1sc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OCC)c1C	1760786	SIIFXYKQCHVFEQ-UHFFFAOYSA-N	438.462	2.770	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN1CCCC1)S(=O)(=O)c1ccc(C)cc1	6191405	LSDQSMRWLYTOOD-GOSISDBHSA-N	449.529	2.564	5	50	IFBA	
COC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1	1184405	ZYOCOCMGYIDYGB-ZDUSSCGKSA-N	436.848	2.940	5	50	IFBA	
Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cccc1[N+](=O)[O-]	1118641	OEZRRWTXPNUTKG-UHFFFAOYSA-N	439.877	2.830	5	50	IFBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC[C@@H]1CCCO1	8682334	DCXBWEUFTGLSOM-SFHVURJKSA-N	446.529	2.697	5	50	IFBA	
COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	9317048	VWRZNTRIFHIFGY-UHFFFAOYSA-N	440.500	2.711	5	50	IFBA	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1	1110238	GCNOOCRSXDHCQU-UHFFFAOYSA-N	438.893	2.582	5	50	IFBA	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl	9833263	BYDJUEYPQIVCAK-UHFFFAOYSA-N	425.850	2.521	5	50	IFBA	
C[C@H](CO)[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1	225606550	GMAQERRHKSTTBQ-HWPZZCPQSA-N	444.307	2.786	5	50	IFBA	
CCOC(=O)c1cc(C(=O)N[C@@](C)(COc2ccccc2)C(=O)OC)cc([N+](=O)[O-])c1	1875255262	WDQBJXHGSFVJIL-NRFANRHFSA-N	430.413	2.512	5	50	IFBA	
COc1nn(CCC(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]	19635325	UNRDRRLLHAPGAU-UHFFFAOYSA-N	442.303	2.841	5	50	IFBA	
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	1131476	BFVPZTQRLPKZBW-UHFFFAOYSA-N	425.488	2.570	5	50	IFBA	
NC(=O)c1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]	2835014	NOIPTKXBNOQJDF-UHFFFAOYSA-N	425.422	2.779	5	50	IFBA	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1	633360	ZBRXRWPOHWYLNP-UHFFFAOYSA-N	425.850	2.521	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)N(C)C)C(Cl)(Cl)Cl	3130766	WXDKIMIDWSOVJB-JTQLQIEISA-N	444.728	2.857	5	50	IFBA	
CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1Br	1138660	WXZFVKMAPFPQLM-UHFFFAOYSA-N	428.264	2.762	5	50	IFBA	
O=C1C[C@H](N2CCO[C@H](c3ccc(Cl)cc3)C2)C(=O)N1CCc1ccc([N+](=O)[O-])cc1	2325829000	XQTATNZCWNKXMV-PMACEKPBSA-N	443.887	2.992	5	50	IFBA	
C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=N)c1ccccc1	100589190	WRJGCYQNNYXOIS-FUHWJXTLSA-N	443.507	2.799	5	50	IFBA	
COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc([N+](=O)[O-])cc6)[C@@H]45)[C@H]3C2=O)cc1	245255665	KDZGOUZYBVKMTF-WCBHIPQGSA-N	433.420	2.778	5	50	IFBA	
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1	799000	HBDBQJFHTDRORB-UHFFFAOYSA-N	446.488	2.911	5	50	IFBA	
COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc12	1052540	YJAFFSJHVNKQRM-UHFFFAOYSA-N	427.388	2.811	5	50	IFBA	
O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1	8425778	QSVQLCDERLBMTM-UHFFFAOYSA-N	432.427	2.672	5	50	IFBA	
Cc1cccc(S(=O)(=O)CC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1	1875334856	ICCGZUKHCOJKAP-UHFFFAOYSA-N	437.905	2.679	5	50	IFBA	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1Cc1ccccc1	9122784	GUAIUIUFCCJIAY-AUSIDOKSSA-N	434.452	2.775	5	50	IFBA	
C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)c1=N)c1ccccc1	13464909	WRJGCYQNNYXOIS-WMZOPIPTSA-N	443.507	2.799	5	50	IFBA	
COC(=O)c1ccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	15745918	KOJLOKDFMAAIFX-GDNBJRDFSA-N	427.394	2.763	5	50	IFBA	
O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)N[C@@H]1COc2ccccc2C1	170613325	UELQDSNSOJUQMX-JTQLQIEISA-N	431.239	2.778	5	50	IFBA	
O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc([N+](=O)[O-])c1	2675149	RKLLKAOWXHQLCK-UHFFFAOYSA-N	444.421	2.706	5	50	IFBA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	239121067	JFUZCHZXTWGALT-VUEDXXQZSA-N	446.415	2.946	5	50	IFBA	
Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1	2546711	JYZDEIKXICMTOZ-UHFFFAOYSA-N	430.424	2.559	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1	13590208	KWUSZXZOCHIGJF-ZPBCLNFZSA-N	449.488	2.707	5	50	IFBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1	239105260	IDCQCRGROZFUCR-LVNJIZSUSA-N	446.415	2.946	5	50	IFBA	
COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC[C@H]2CCCO2)c1	13153411	CUZXYDBOYIURJR-QGZVFWFLSA-N	428.445	2.563	5	50	IFBA	
CCCCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@H]32)C1=O	245325283	FDFUIIOYODATOM-KJKKEZGBSA-N	430.461	2.838	5	50	IFBA	
O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1	16361944	HEZSOPAWSSFHQG-UHFFFAOYSA-N	438.406	2.980	5	50	IFBA	
CC(C)CN1C(=O)/C(=C\c2cnn(C)c2)N=C1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	13959531	OVHUDTXUDNWWTJ-CAOOACKPSA-N	442.501	2.895	5	50	IFBA	
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21	245257380	YZHAQZXTTRKELF-KCOOYEKVSA-N	446.463	2.588	5	50	IFBA	
COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c([N+](=O)[O-])cc1OC	1142936	ZTOBPAHYDQJVTF-UHFFFAOYSA-N	437.474	2.941	5	50	IFBA	
Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1cccc(OC(F)(F)C(F)F)c1	1424292	VWDFXFNKIYWRNP-UHFFFAOYSA-N	434.302	2.903	5	50	IFBA	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1	1121600	TUFNEQDUWQHIBK-SNVBAGLBSA-N	428.264	2.663	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN1CCCCC1)S(=O)(=O)c1ccccc1	4066024	HLJACWICPMCAEP-GOSISDBHSA-N	449.529	2.646	5	50	IFBA	
O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]4C(c5cccc([N+](=O)[O-])c5)=NO[C@@H]43)[C@@H]2C(=O)N1c1ccc(Cl)cc1	245328163	SORGFXCWQFLVGU-DKINFNGSSA-N	439.811	2.554	5	50	IFBA	
CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2Br)CC1	1318629558	CDXUZSSUIQSKBZ-UHFFFAOYSA-N	444.282	2.815	5	50	IFBA	
Cc1cc(N2CCC(N3c4ccccc4C[C@@H]3C)CC2)c(S(N)(=O)=O)cc1[N+](=O)[O-]	1875256473	XDOSBWMTYMQIET-HNNXBMFYSA-N	430.530	2.971	5	50	IFBA	
CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Br)cc1	1164165	VXLZNUJREAAHJY-UHFFFAOYSA-N	428.264	2.617	5	50	IFBA	
O=C(NCc1cccnc1-n1ccnc1)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O	241135477	JPPUOIVXJXOHOB-UHFFFAOYSA-N	439.819	2.650	5	50	IFBA	
Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCO[C@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)C1	1875334805	FKGTVENZMURATQ-SFHVURJKSA-N	446.826	2.885	5	50	IFBA	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	9906231	AMVCTUFIOYNMJY-UHFFFAOYSA-N	427.504	2.735	5	50	IFBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1cccnc1	678182	PYPVHTOVIMOUKM-UHFFFAOYSA-N	426.454	2.502	5	50	IFBA	
COc1ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2C)cc1[N+](=O)[O-]	1124032	RBGMUBDDEMBMOI-UHFFFAOYSA-N	427.486	2.731	5	50	IFBA	
O=C(C[S@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1	6145975	KBLOCQYRRYXJCX-HHHXNRCGSA-N	443.421	2.872	5	50	IFBA	
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cccc([N+](=O)[O-])c1	866273	BWFWIQADQNCFBQ-UHFFFAOYSA-N	432.454	2.839	5	50	IFBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2C(=O)c1ccc(F)cc1	248129446	WIQMGZPVMIKVIS-LWYYNNOASA-N	437.427	2.877	5	50	IFBA	
NS(=O)(=O)c1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1	12649373	MMUVNTZBWHIDEA-UHFFFAOYSA-N	445.501	2.616	5	50	IFBA	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCc2cccc(O)c21	490847304	CJFKFUKKIKITSS-INIZCTEOSA-N	445.497	2.681	5	50	IFBA	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1	1131831	BJWUNSZYBOCMJT-UHFFFAOYSA-N	437.474	2.895	5	50	IFBA	
O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1	12374753	MTWQVSZLQZLMQG-UHFFFAOYSA-N	434.368	2.876	5	50	IFBA	
O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)[C@H]1COc2ccccc2O1	1891945	HVYLLUJFYSUFDM-OAHLLOKOSA-N	447.450	2.663	5	50	IFBA	
COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCn2ccnc2)cc1	33932238	COCOFRDDOSWADW-RCCKNPSSSA-N	449.467	2.777	5	50	IFBA	
CCCNC(=O)[C@H](c1ccn(C(C)C)n1)N(C(=O)c1cc([N+](=O)[O-])nn1C)[C@@H](C)C1CC1	2325838856	ARXHYHKBOUJHGF-LIRRHRJNSA-N	445.524	2.614	5	50	IFBA	
Cc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)cc1[N+](=O)[O-]	2875743	FSGCOUJBAPGZMT-UHFFFAOYSA-N	440.485	2.944	5	50	IFBA	
Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2CCCN21	248337224	PNZBCPISBINHIY-LYXWCMDISA-N	446.463	2.643	5	50	IFBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@H]2C(=O)c1ccc(F)cc1	248129436	WIQMGZPVMIKVIS-FUMNGEBKSA-N	437.427	2.877	5	50	IFBA	
O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	1432845	YGFKRLXIPKWQNC-VAMGGRTRSA-N	436.468	2.875	5	50	IFBA	
CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1	16225675	WBSHPOFZBQFHHH-UHFFFAOYSA-N	431.514	2.842	5	50	IFBA	
Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCO[C@@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)C1	1875334804	FKGTVENZMURATQ-GOSISDBHSA-N	446.826	2.885	5	50	IFBA	
CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1	2875899	RWQDKGXDGDFTBU-UHFFFAOYSA-N	437.474	2.561	5	50	IFBA	
COc1ccc(CN2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccccc34)CC2)cc1F	20057800	BFIXWKJLBBHCIL-UHFFFAOYSA-N	426.448	2.917	5	50	IFBA	
Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1	443961532	QDABRSCIOXKCAL-HOTGVXAUSA-N	431.537	2.866	5	50	IFBA	
O=C(NCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1)NS(=O)(=O)c1ccc2occc2c1	2325841023	AMPFIVCZZHLDQQ-UHFFFAOYSA-N	443.441	2.838	5	50	IFBA	
CC(C)c1ccc(C(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1	9892004	MDIYXVJVIGXZIV-UHFFFAOYSA-N	437.500	2.871	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	1141613	PHWOAKRUYUVZOR-UHFFFAOYSA-N	427.866	2.970	5	50	IFBA	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1	2852900	YGKQYYQXFOYOHI-UHFFFAOYSA-N	449.485	2.651	5	50	IFBA	
O=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1	2799669	MHXSBYIGOXPMDM-UHFFFAOYSA-N	428.298	2.950	5	50	IFBA	
NC(=O)c1cc2c(nc1O)CCC[C@@H]2NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12	435872102	MWIMQTPPUUETIU-KRWDZBQOSA-N	446.438	2.827	5	50	IFBA	
O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	12407241	YGFKRLXIPKWQNC-XUVXKRRUSA-N	436.468	2.875	5	50	IFBA	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(C[C@@H]2CCCCO2)[C@@H]1O	252462934	XOSGGNQJKNBDSY-FTKPAWSTSA-N	425.593	2.638	5	50	IFBA	biogenic
COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc([N+](=O)[O-])cc6)[C@H]54)[C@H]3C2=O)cc1	245255664	KDZGOUZYBVKMTF-NYQSJBLOSA-N	433.420	2.778	5	50	IFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	851598	SGLSWMTVRBYJFJ-UHFFFAOYSA-N	425.850	2.521	5	50	IFBA	
CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC	33822387	YCBVRDMSFWAKDH-MRXNPFEDSA-O	426.467	2.662	5	50	IFBA	
O=C(CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)OCc1ccccc1	13764165	ZHMPDFXEETXOOE-CPNJWEJPSA-N	449.419	2.818	5	50	IFBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3Br)CC2)cc1	19851594	AOVCEYFNBSXQIK-UHFFFAOYSA-N	440.319	2.864	5	50	IFBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	101097551	PTEOVZFEVIBIJC-OGCKGYDTSA-N	431.404	2.931	5	50	IFBA	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	1107013	ZMPZJMQEYFZDEJ-WQRHYEAKSA-N	441.465	2.747	5	50	IFBA	
COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC[C@H]2CCCO2)cc1	13403748	PBSLJLSLTAKEDS-PQDCBLBRSA-N	425.441	2.670	5	50	IFBA	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@@H]32)C1=O	245325249	DHODMZNNQNKHKU-LBUQITIBSA-N	440.500	2.961	5	50	IFBA	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1	9672485	LZTILCBZBYKABG-LBPRGKRZSA-N	444.513	2.969	5	50	IFBA	
Cc1cccc2c1CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C1)CC2	428437336	HYXZXWHIICEOQZ-SFHVURJKSA-N	443.525	2.889	5	50	IFBA	
COC(=O)c1nn(CC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)c(C)c1[N+](=O)[O-]	253432729	NDHYMNMRXONDOT-UHFFFAOYSA-N	426.433	2.636	5	50	IFBA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1	8915359	KBQZNKGWZLRXRM-HDMKZQKVSA-N	439.346	2.707	5	50	IFBA	
Cc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3cccc([N+](=O)[O-])c3)CC2)cc1C	17098984	DUTZDRDIDBGPHI-UHFFFAOYSA-N	434.543	2.915	5	50	IFBA	
C[C@]1(c2ccc(CNC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)NC(=O)NC1=O	445187447	NDLRJKXYTNWTRU-RUZDIDTESA-N	440.459	2.666	5	50	IFBA	
O=C(NCCC(=O)N1CCN(Cc2cccc3cccnc23)CC1)c1ccc([N+](=O)[O-])cc1	818912549	VDBPLMITQXZXMP-UHFFFAOYSA-N	447.495	2.607	5	50	IFBA	
CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](CO)NC(=O)c1ccccc1	1063290	QUTYDXVHDQZHEK-KRWDZBQOSA-N	427.486	2.962	5	50	IFBA	
COC(=O)c1nn(Cc2nc(-c3cc(Br)cs3)no2)c(C)c1[N+](=O)[O-]	241383092	MSMFJELLMXOMSL-UHFFFAOYSA-N	428.224	2.809	5	50	IFBA	
C[C@@H](CO)[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1	225606514	GMAQERRHKSTTBQ-QFYYESIMSA-N	444.307	2.786	5	50	IFBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1	239173784	OQSRFMYRDIDCDV-LVNJIZSUSA-N	446.415	2.946	5	50	IFBA	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	4121718	FTWPVBNVPVUADK-UHFFFAOYSA-N	441.513	2.780	5	50	IFBA	
C[C@](O)(CNC(=O)c1cccc([N+](=O)[O-])c1I)c1ccc(F)cc1	170595103	DCCLCQVHEKEKTC-INIZCTEOSA-N	444.200	2.976	5	50	IFBA	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-]	8426413	IYTLPDKTHXHMIX-UHFFFAOYSA-N	439.515	2.879	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	1148582	NIDUIZWDYVOGIG-UHFFFAOYSA-N	427.866	2.970	5	50	IFBA	
CCOc1ccc(N2C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1	9469478	KWAYUZAJNREONW-QGZVFWFLSA-N	438.484	2.695	5	50	IFBA	
Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	2887150	URVYBZGTMHMECH-UHFFFAOYSA-N	432.868	2.970	5	50	IFBA	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@H]12	247356807	DGZOVTGIRHWQLK-PGRDOPGGSA-N	436.493	2.944	5	50	IFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@H]2C1	249684696	DYCVVCHUXHNSEM-AUSIDOKSSA-N	449.467	2.771	5	50	IFBA	
CCCCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@@H](C)[C@H]32)C1=O	245325285	FDFUIIOYODATOM-WCFVVXCVSA-N	430.461	2.838	5	50	IFBA	
CC[C@H](C(=O)NCCn1cc(Cl)c([N+](=O)[O-])n1)n1nc(C(F)(F)F)c2c1CCC2	20607605	RKOZIWZFHBVEOG-LLVKDONJSA-N	434.806	2.916	5	50	IFBA	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C1CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	490827507	NVLUYPPQQUMWJM-NRFANRHFSA-N	449.573	2.908	5	50	IFBA	
CCOc1ccc(NC(=S)NC(=O)c2c(Br)c(C)nn2C)c([N+](=O)[O-])c1	12650052	AEVLFJFLSGOVIQ-UHFFFAOYSA-N	442.295	2.925	5	50	IFBA	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCc2c(F)cccc21	461055920	RAXDSXDKFWCIIK-AWEZNQCLSA-N	433.461	2.724	5	50	IFBA	
O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	19869015	JOVIIODLEXYJQJ-UHFFFAOYSA-N	426.473	2.516	5	50	IFBA	
COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1Cl	2851235	OSUUWIZNYBCSLK-UHFFFAOYSA-N	427.866	2.970	5	50	IFBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C	16361324	IWNMDWPDFWNVBV-UHFFFAOYSA-N	440.485	2.693	5	50	IFBA	
Nc1nccc([C@H]2CCCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])C2)n1	170616218	CXWUVCXWKZURDV-JTQLQIEISA-N	431.396	2.645	5	50	IFBA	
Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)cc1	653052	IRXVSDPSSNYMAL-KRWDZBQOSA-N	429.330	2.569	5	50	IFBA	
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCOCC1	868988	YRCPEEQRECXZCW-UHFFFAOYSA-N	425.470	2.793	5	50	IFBA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@+]1(C)[O-]	247964836	HFGDOEGDRDVXPX-STSQHVNTSA-N	429.425	2.894	5	50	IFBA	in-vitro
COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1	2995591	NCEJFFHZBGUGGZ-LJQANCHMSA-N	440.408	2.650	5	50	IFBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2Br)CC1	19853546	RYXODONYHBERTH-UHFFFAOYSA-N	440.319	2.864	5	50	IFBA	
COc1ccc(-c2n[nH]c(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)n2)cc1	96299651	NKSGVTONPXWLRR-OAHLLOKOSA-N	425.426	2.813	5	50	IFBA	
C[C@@H](Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1	9720453	RGVDHZBTQPXQOI-MRXNPFEDSA-N	433.534	2.696	5	50	IFBA	
COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)Cc1c(F)cc([N+](=O)[O-])cc1F	328593384	MYLVZSOVDPHYTL-UHFFFAOYSA-N	438.383	2.635	5	50	IFBA	
O=C1N=C2N(CCN3CCOCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])s1	32619732	YKZQOBYHLIVXPS-LGMDPLHJSA-N	425.470	2.552	5	50	IFBA	
O=C(NCCCNc1ncnc2ccc([N+](=O)[O-])cc12)[C@H]1C[C@@H]1c1ccc(F)cc1F	390832661	DPWDKIZMHMLQMN-CVEARBPZSA-N	427.411	3.538	5	50	IFBA	
COC(=O)C1=C(C(OC)OC)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	22064913	NUADIIYNSJFUSX-INIZCTEOSA-N	434.445	2.553	5	50	IFBA	in-vitro
CCOC(=O)C1=C(C)n2c(sc(=Cc3cccc([N+](=O)[O-])c3)c2=O)=N[C@@H]1c1ccccc1	252678934	HUSRKJFHMLINOV-HXUWFJFHSA-N	449.488	2.815	5	50	IFBA	
Cc1cc(N2CCC(N3c4ccccc4C[C@H]3C)CC2)c(S(N)(=O)=O)cc1[N+](=O)[O-]	1875256474	XDOSBWMTYMQIET-OAHLLOKOSA-N	430.530	2.971	5	50	IFBA	
CCn1cc(Cl)c(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C[C@H]2CCCO2)n1	2785107	DMJSHHVECIUILJ-GFCCVEGCSA-N	438.901	2.848	5	50	IFBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(C4CCCCC4)c3nc12	100297028	XGSNINCZEUADQH-KRWDZBQOSA-N	435.528	2.851	5	50	IFBA	
CSCC[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)O	8826682	QMGWWINZGFBIID-NAVNFMRLSA-N	443.481	2.688	5	50	IFBA	
CC(=O)Nc1ccc(-n2ccc3nc4ccn(CCCN(C)C)c(=O)c4cc3c2=O)cc1	38829440	FWNSKSAVHKBFRR-UHFFFAOYSA-N	431.496	2.611	5	50	IFBA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCc1ccncc1	6244603	SYIGDSMJLOMAPT-UHFFFAOYSA-N	426.454	2.502	5	50	IFBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1	9849502	GNWKOVFWGMAISR-UHFFFAOYSA-N	440.484	2.653	5	50	IFBA	
Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2n[nH]c(=S)n2CCCN2CCOCC2)cc1	19638485	XUXYCMOXDVTVAE-UHFFFAOYSA-N	443.533	2.791	5	50	IFBA	
COC(=O)C1=C(C(OC)OC)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	22064917	NUADIIYNSJFUSX-MRXNPFEDSA-N	434.445	2.553	5	50	IFBA	in-vitro
Nc1nc(NC[C@@H](O)c2ccc(F)cc2)c([N+](=O)[O-])c(NC[C@H](O)c2ccc(F)cc2)n1	225650595	IOLRYADHDAHFIO-IYBDPMFKSA-N	446.414	2.536	5	50	IFBA	
Cc1cc(C)n(CCNC(=O)[C@H](C)Oc2ccc3c(c2)oc(=O)c2ccccc23)c(=O)n1	825132082	ZTMIICSNKPVHNU-INIZCTEOSA-N	433.464	2.703	5	50	IFBA	
CS(=O)(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])c(I)c2)c1	170617645	KTPDVPWOSLVAAL-UHFFFAOYSA-N	446.222	2.855	5	50	IFBA	
COCCOC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1	227144250	ROLXUZFITOUKGM-WOJBJXKFSA-N	442.428	2.899	5	50	IFBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1	9934616	VMSKHNQDLSVFIL-UHFFFAOYSA-N	432.502	2.689	5	50	IFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@@H]2C1	33821819	DYCVVCHUXHNSEM-WMZHIEFXSA-N	449.467	2.771	5	50	IFBA	
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	1177178	YVLOATDOHWSUOX-UHFFFAOYSA-N	425.466	2.895	5	50	IFBA	
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cn(Cc3ccccc3)nn2)cc1Br	170609116	NUSLQOSDSFNDDN-UHFFFAOYSA-N	438.263	2.798	5	50	IFBA	
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21	245254886	DFFPYYJAFMBLNB-GSRZOBFVSA-N	446.463	2.643	5	50	IFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101323600	XVWNRVPLEHBXBP-JPKZGUTDSA-N	431.448	2.952	5	50	IFBA	
CC(C)OC(=O)c1cc(NC(=O)CCn2cc([N+](=O)[O-])cn2)cc(C(=O)OC(C)C)c1	1009289	KENPEBFDQNEOOI-UHFFFAOYSA-N	432.433	2.951	5	50	IFBA	
COc1ccc(OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	1891971	LWKONHKGHPQIOX-UHFFFAOYSA-N	449.466	2.910	5	50	IFBA	
CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@H]34)c([N+](=O)[O-])c2)CC1	248148553	SNKRPZIJCBKFGR-SORZXXQLSA-N	434.562	2.768	5	50	IFBA	
O=C(Cn1cnc2ccc(I)cc2c1=O)c1ccccc1[N+](=O)[O-]	3124319	VZMARMSHQVGMIN-UHFFFAOYSA-N	435.177	2.792	5	50	IFBA	
COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])cc1OC	1133613	PAQHMYRCAWJHHW-UHFFFAOYSA-N	435.458	2.649	5	50	IFBA	
CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)cc1	2795619	MUVCGJIXPAWUCF-UHFFFAOYSA-N	443.485	2.617	5	50	IFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	101323605	XVWNRVPLEHBXBP-NHUSPQTBSA-N	431.448	2.952	5	50	IFBA	
COCCn1cc(NC(=O)c2cc([N+](=O)[O-])cc(I)c2C)cn1	225750555	MZYDWKLPNGPHLD-UHFFFAOYSA-N	430.202	2.603	5	50	IFBA	
COCCn1ccc2cc(C(=O)N3C[C@@H]4C[C@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)ccc21	886024583	JQZFZOOSWKNFQB-MAUKXSAKSA-N	436.468	2.617	5	50	IFBA	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]	1151043	ALQPRVTZWBACKI-UHFFFAOYSA-N	425.850	2.521	5	50	IFBA	
O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	13946310	ORYKFWKEYJFYSD-UHFFFAOYSA-N	440.485	2.882	5	50	IFBA	
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	6229111	FZVPGYMVAKRTEO-IZZDOVSWSA-N	425.426	2.838	5	50	IFBA	
CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1	12381862	FAYBXLDJSJPFDR-UHFFFAOYSA-N	426.473	2.917	5	50	IFBA	
CCOc1c(O)ccc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-]	16361668	FJMKYDDNDZKCJM-KRWDZBQOSA-N	426.429	2.643	5	50	IFBA	
COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc([N+](=O)[O-])cc6)[C@@H]45)[C@H]3C2=O)cc1	245255667	KDZGOUZYBVKMTF-WGVHSKNFSA-N	433.420	2.778	5	50	IFBA	
N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1	100679399	RZSLKGYJTJOJGE-UHFFFAOYSA-N	425.448	2.700	5	50	IFBA	
O=C(Nc1ccc(F)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	1055468	GJTJEOWMNBUJPD-UHFFFAOYSA-N	442.856	2.926	5	50	IFBA	
C[C@]1(CNC(=O)Cc2cccc([N+](=O)[O-])c2)CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1	225669517	MQWILCJLYDWJEK-JOCHJYFZSA-N	440.456	2.643	5	50	IFBA	
CC1=NN(C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)[C@](O)(C(F)F)C1	13960111	IMDSPQHEQYFSPW-MRXNPFEDSA-N	429.767	2.657	5	50	IFBA	
COc1cccc(NC(=O)CN2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1	55202015	JKXKTQFMQTZTPR-UHFFFAOYSA-N	427.486	2.974	5	50	IFBA	
CC(C)c1ncc(Cl)c(C(=O)NCCCNc2ncnc3ccc([N+](=O)[O-])cc23)n1	408515447	YBNRPVUDPJXKEW-UHFFFAOYSA-N	429.868	3.337	5	50	IFBA	
C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CC[C@@]12CCCN(C(=O)OC(C)(C)C)C2	170614470	RMDFKAGTWQNDAJ-OYHNWAKOSA-N	446.504	2.715	5	50	IFBA	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1	2995074	LAQAGHMHOAVPGY-UHFFFAOYSA-N	443.441	2.755	5	50	IFBA	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@H]12	230045675	DGZOVTGIRHWQLK-AVRDEDQJSA-N	436.493	2.944	5	50	IFBA	
O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)CC1	657163	JILYFBQJZIOZRN-UHFFFAOYSA-N	425.397	2.958	5	50	IFBA	
CC(C)[C@@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	2995628	MTLNKYXMRDSVOC-SFHVURJKSA-N	428.372	2.781	5	50	IFBA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@+]1(C)[O-]	247964827	HFGDOEGDRDVXPX-BSRJHKFKSA-N	429.425	2.894	5	50	IFBA	
O=C(N[C@@H](C(=O)N1CCOCC1)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1	4745755	YMFWGLPTQSEBTE-SXYIGIQMSA-N	427.501	2.768	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3CCC[C@H]3[C@@H]2C1=O	245329129	XRFUZDGZJQPXTQ-FIRPJDEBSA-N	449.463	2.747	5	50	IFBA	
CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1	9109262	XGCRLIAJSHQLIA-IBGZPJMESA-N	436.424	2.769	5	50	IFBA	
C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)c1=N)c1ccccc1	13464907	WRJGCYQNNYXOIS-AEFFLSMTSA-N	443.507	2.799	5	50	IFBA	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C1CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	490827509	NVLUYPPQQUMWJM-OAQYLSRUSA-N	449.573	2.908	5	50	IFBA	
COC(=O)c1ccccc1COn1c(=O)c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc21	2845862	JEDJKWVTTYJFGB-UHFFFAOYSA-N	447.403	2.626	5	50	IFBA	
O=C(O)c1ccccc1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	2955320	ZIJJXHQRIQVJBU-UHFFFAOYSA-N	433.423	2.835	5	50	IFBA	
O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)[C@@H]1COc2ccccc2O1	1891942	HVYLLUJFYSUFDM-HNNXBMFYSA-N	447.450	2.663	5	50	IFBA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1	9672484	LZTILCBZBYKABG-GFCCVEGCSA-N	444.513	2.969	5	50	IFBA	
Cc1cccc2c1CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C1)C2	729414950	DCCUGWMXSKMGCI-GOSISDBHSA-N	443.525	2.889	5	50	IFBA	
CCOC(=O)C[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1cccc([N+](=O)[O-])c1	8856597	PFFXZYLXISIBFW-CQSZACIVSA-N	436.471	2.572	5	50	IFBA	
Nc1nnc2n1[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(CC(=O)c1ccc([N+](=O)[O-])cc1)=N2	104194914	SDHHTZOWZBWQFN-INIZCTEOSA-N	449.383	2.850	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1	12364395	YYQJXVSXPDWHDZ-MRXNPFEDSA-N	441.849	2.701	5	50	IFBA	
CCn1ncc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)c1C(=O)N(C)C	2805340	HWURRDKUNFKJDD-UHFFFAOYSA-N	439.476	2.627	5	50	IFBA	
CCNC(=O)COc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2F)c1	225554207	PPGHMJGAEZRKDC-UHFFFAOYSA-N	431.829	2.703	5	50	IFBA	
CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1	4178469	YCVRKLRGUCGMET-UHFFFAOYSA-N	428.397	2.916	5	50	IFBA	
CCOC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	12412653	SDBOPUFIDBTSRB-AWEZNQCLSA-N	435.487	2.718	5	50	IFBA	
COc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])cc(OC)c3oc2=O)cc1OC	2710265	RIZJOLPRDMKKKL-UHFFFAOYSA-N	428.397	2.700	5	50	IFBA	
COc1ccccc1CN(CCO)C(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O	253418605	UVTKUZHCMZXENX-UHFFFAOYSA-N	446.847	2.783	5	50	IFBA	
N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	13464923	ASENYTYNBQIIKK-UHFFFAOYSA-N	428.496	2.634	5	50	IFBA	
CCn1cc(Cl)c(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C[C@@H]2CCCO2)n1	13959469	DMJSHHVECIUILJ-LBPRGKRZSA-N	438.901	2.848	5	50	IFBA	
Cc1nn(C)c(C)c1C[C@@H](C)NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	225436960	VPJFFQTVXXKTRN-MRVPVSSYSA-N	449.302	2.756	5	50	IFBA	
O=[N+]([O-])c1ccccc1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	9601711	NZJRGRGZJORUDH-UHFFFAOYSA-N	426.292	2.868	5	50	IFBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3CCC[C@@H]3[C@@H]2C1=O	248129441	WIQMGZPVMIKVIS-FYQPLNBISA-N	437.427	2.877	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	8934357	JUTAKLXJWVZJLY-YWFITGJYSA-N	449.488	2.707	5	50	IFBA	
C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CC[C@]12CCCN(C(=O)OC(C)(C)C)C2	170614473	RMDFKAGTWQNDAJ-QRQCRPRQSA-N	446.504	2.715	5	50	IFBA	
COCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100628022	WBBLIBOFWCCUAI-QGZVFWFLSA-N	445.523	2.965	5	50	IFBA	
O=C(NC(=S)Nc1ccc(I)cn1)c1ccccc1[N+](=O)[O-]	1134970	PPGRMKTUQAUDBF-UHFFFAOYSA-N	428.211	2.721	5	50	IFBA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1	8915358	KBQZNKGWZLRXRM-RLFYNMQTSA-N	439.346	2.707	5	50	IFBA	
O=C1Cc2cc(S(=O)(=O)Nc3cc(-c4cccc([N+](=O)[O-])c4)[nH]n3)cc3c2N1CCC3	462380816	MXLLIZFAFCVQKY-UHFFFAOYSA-N	439.453	2.621	5	50	IFBA	
CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	2817049	NTGRZHPORRBMCX-UHFFFAOYSA-N	443.934	2.923	5	50	IFBA	
Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCC4)c(C)c1[N+](=O)[O-]	2780294	XCLCQYSMKSLXKT-UHFFFAOYSA-N	430.490	2.527	5	50	IFBA	
COC(=O)NC(=S)Nc1cc2nc3ccccc3nc2cc1NC(=S)NC(=O)OC	19911897	FSXZSQJIINHMOT-UHFFFAOYSA-N	444.498	2.889	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	1061151	MLRQTLXPNGOBBO-UHFFFAOYSA-N	431.829	2.801	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Cl)cc1C)S(C)(=O)=O	2877168	OMHVEOOLOLCQTK-UHFFFAOYSA-N	427.866	2.970	5	50	IFBA	
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccccc1	100398503	KCZSTMOPZYQNSH-USNOLKROSA-N	445.431	2.642	5	50	IFBA	
Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccccc1F	2837758	VVALPWJRYBSDMK-UHFFFAOYSA-N	444.448	2.523	5	50	IFBA	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1Cl	2886429	IYFZDHHQILBMAE-UHFFFAOYSA-N	427.866	2.824	5	50	IFBA	
O=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1	6145978	BJVABOYNAUGCIK-MHZLTWQESA-N	437.373	2.602	5	50	IFBA	
CC1=NN(C(=O)c2cccc(Cn3nc(C)c([N+](=O)[O-])c3C)c2)[C@](O)(C(F)(F)F)C1	655738	HQPSHRDERWBHLO-QGZVFWFLSA-N	425.367	2.929	5	50	IFBA	
Cc1ccc(N(C[C@@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	6188960	FEOIFNAIEGTVFA-IBGZPJMESA-N	444.513	2.973	5	50	IFBA	
COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCn2ccnc2)cc1	13232962	COCOFRDDOSWADW-QNGOZBTKSA-N	449.467	2.777	5	50	IFBA	
CCOC(=O)C1=C(CNCc2ccc(F)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	12412642	SVQMAALLNGJSOH-IBGZPJMESA-N	428.420	2.695	5	50	IFBA	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@H]32)C1=O	230004275	FRGSXXLVPZYBBX-APWZRJJASA-N	434.452	2.550	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2Cl)cc1	8915963	VAOCVCIPQMIGQT-UHFFFAOYSA-N	426.882	2.987	5	50	IFBA	
CCCCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@@H](C)[C@@H]32)C1=O	245325282	FDFUIIOYODATOM-JCZMEVJJSA-N	430.461	2.838	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1CCCC1)S(=O)(=O)c1ccc(C)cc1	6191406	LSDQSMRWLYTOOD-SFHVURJKSA-N	449.529	2.564	5	50	IFBA	
Nc1nnc(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)s1	55027767	FZLGPOCBNXHQEW-UHFFFAOYSA-N	434.469	2.962	5	50	IFBA	
COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1	2995590	NCEJFFHZBGUGGZ-IBGZPJMESA-N	440.408	2.650	5	50	IFBA	
CC(C)(C)CC[C@@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(N)=O	225605205	YMCBQGBVFZLPAE-MRXNPFEDSA-N	426.539	2.862	5	50	IFBA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(N)=O)c1C	2083601	ULZLMIIENWLUME-UHFFFAOYSA-N	449.445	2.706	5	50	IFBA	
O=[N+]([O-])c1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(N3CCOCC3)O2)c1	1080565	NGOKCUKVRROIHH-UHFFFAOYSA-N	426.273	2.881	5	50	IFBA	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCc2cccc(O)c21	490847305	CJFKFUKKIKITSS-MRXNPFEDSA-N	445.497	2.681	5	50	IFBA	
CCOC(=O)c1ccccc1OC(=O)CSc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	1796629	AXAXTBVWECLGOY-UHFFFAOYSA-N	439.467	2.873	5	50	IFBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2	239403023	RKENISGMPWTCEK-KBUPBQIOSA-N	431.426	2.725	5	50	IFBA	
Cc1nn(C)cc1/C=C1\N=C(SCC(=O)Nc2cccc([N+](=O)[O-])c2)N(C2CC2)C1=O	2800540	RKSBDJVVQSRQGH-IUXPMGMMSA-N	440.485	2.710	5	50	IFBA	
CSc1nc(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc(SC)nc2O)c(O)n1	13497049	XHGGYZWDQCMTBG-UHFFFAOYSA-N	449.470	2.621	5	50	IFBA	
COc1cc([C@@H]2N[C@H](c3ccc(O)c(OC)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])ccc1O	217349161	LWFVMHYOVYRDHE-FGYAAKKASA-N	447.444	2.817	5	50	IFBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2	225750881	RKENISGMPWTCEK-APIJFGDWSA-N	431.426	2.725	5	50	IFBA	
O=C(N[C@@H]1CCCN(c2ccccc2F)C1=O)c1cc([N+](=O)[O-])ncc1Br	225506429	VBWUILRVYLJNEX-CYBMUJFWSA-N	437.225	2.817	5	50	IFBA	
COCCOC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1	227144256	ROLXUZFITOUKGM-UXHICEINSA-N	442.428	2.899	5	50	IFBA	
COc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c([N+](=O)[O-])cc1OC	9010094	YLVKFYLEUQDSIR-UHFFFAOYSA-N	437.455	2.878	5	50	IFBA	
O=C(c1ccccc1F)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1	15686441	QFUANLCRJBOUIM-UHFFFAOYSA-N	432.427	2.672	5	50	IFBA	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1	1128885	BMTQAANEPWJYGW-UHFFFAOYSA-N	435.458	2.664	5	50	IFBA	
CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1	16383242	DWXPBZVQVPRFDQ-MRXNPFEDSA-N	445.495	2.820	5	50	IFBA	
CCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc21	100633126	RGFXLLXFOSPVLC-UHFFFAOYSA-N	428.901	2.943	5	50	IFBA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H](C4OCCO4)C3)c([N+](=O)[O-])c2)C1	229785221	UECKCFOCOPIALP-HZPDHXFCSA-N	439.534	2.605	5	50	IFBA	
Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccc([N+](=O)[O-])c1	8916585	OWSMFDGNNIXTPR-UHFFFAOYSA-N	438.513	2.831	5	50	IFBA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1	4291154	CLUPJWPHLFUZIX-UHFFFAOYSA-N	437.474	2.651	5	50	IFBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]	13571422	NCQGEXDYMKDBKF-SNVBAGLBSA-N	433.676	2.672	5	50	IFBA	
CCOC(=O)COc1c(Cl)cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1Cl	13943447	CNZSWVUFKCTLKL-ONEGZZNKSA-N	430.200	2.803	5	50	IFBA	
Cn1ncc(C(=O)O)c1C(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br	20614964	SVOKZRSCZROXJF-UHFFFAOYSA-N	448.027	2.804	5	50	IFBA	
O=C1[C@@H]2[C@H]3O[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1ON=C(c2cccc([N+](=O)[O-])c2)[C@@H]31	245328165	SORGFXCWQFLVGU-JEYOBUBBSA-N	439.811	2.554	5	50	IFBA	
O=c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1	1129705	ZLESZEOZBWKAAO-PDGQHHTCSA-N	444.428	2.894	5	50	IFBA	
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1	1738946	VELBFODVLDAYFY-UHFFFAOYSA-N	430.423	2.653	5	50	IFBA	
O=[N+]([O-])c1cc(F)c(N2CCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1	15746091	QRDWOSBAQOHCRF-UHFFFAOYSA-N	434.493	2.845	5	50	IFBA	
Cc1cc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])ccc1Br	16400897	WGXJIZHRRGXOHI-UHFFFAOYSA-N	448.233	3.000	5	50	IFBA	
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21	245257379	YZHAQZXTTRKELF-AZXNSQLWSA-N	446.463	2.588	5	50	IFBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1	239090951	HMXCSNDPAQCORK-VUEDXXQZSA-N	446.415	2.946	5	50	IFBA	
Cc1nc2cc(CNC(=O)c3cc([N+](=O)[O-])cc(S(C)(=O)=O)c3)ccc2n1C1CC1	253404771	RIYBCLFCKUYPLL-UHFFFAOYSA-N	428.470	2.921	5	50	IFBA	
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1	100627844	DUUDHFFUIDAANC-UHFFFAOYSA-N	428.496	2.959	5	50	IFBA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc([N+](=O)[O-])cc6)[C@H]54)[C@H]3C2=O)cc1	248376490	CSHCMAAIBIKRNH-QLPDIPBASA-N	445.431	2.972	5	50	IFBA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@+]1(C)[O-]	247964833	HFGDOEGDRDVXPX-IUKKYPGJSA-N	429.425	2.894	5	50	IFBA	
CCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	1422921	FVFNYRGDRCMRIT-HNNXBMFYSA-N	439.350	2.681	5	50	IFBA	
C[C@H](CO)[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1	225606609	GMAQERRHKSTTBQ-QLJPJBMISA-N	444.307	2.786	5	50	IFBA	
CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1)c1cccc([N+](=O)[O-])c1	1310383685	JBLRPHOSWPEXRN-SPYBWZPUSA-N	444.492	2.700	5	50	IFBA	
COc1ccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)cc1OC	8443878	VLWMRTVKNOHOST-UHFFFAOYSA-N	431.489	2.947	5	50	IFBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(Cc4ccco4)c3nc12	100627254	MXRJQEMHKNOSIS-UHFFFAOYSA-N	429.436	2.601	5	50	IFBA	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	899747	NOTICZPSDDGYOZ-UHFFFAOYSA-N	425.466	2.895	5	50	IFBA	
O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1	16192657	FKNYMGRATIJZKT-UHFFFAOYSA-N	431.514	3.000	5	50	IFBA	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O	1055298	HHPYKLDQFSTFGR-UHFFFAOYSA-N	443.437	2.738	5	50	IFBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1	2861248	RZDDTGHRVGRPGF-UHFFFAOYSA-N	442.291	2.925	5	50	IFBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc1	19850748	KRCMMRSFPHEQSO-UHFFFAOYSA-N	440.319	2.864	5	50	IFBA	
CCOc1cc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1OC	19853249	BABUSDOUNKOKPA-UHFFFAOYSA-N	435.502	2.509	5	50	IFBA	
Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3Cc3ccco3)c(=O)n2c1	798980	MDZXNGSQWBAQAK-UHFFFAOYSA-N	446.488	2.911	5	50	IFBA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCN(CCO)CC2)c([N+](=O)[O-])c1	16361614	KTFREGMSQKGSEL-UHFFFAOYSA-N	438.406	2.980	5	50	IFBA	
CCc1cc2c(=O)n(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)c(C)nc2s1	2735531	LXCQJTUQEFSXBM-UHFFFAOYSA-N	438.469	2.866	5	50	IFBA	
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1[N+](=O)[O-]	1163432	PGWQHGCTOUWIMU-UHFFFAOYSA-N	432.454	2.839	5	50	IFBA	
CCOC(=O)NC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F	6004726	BGMZESBARBRCDX-UHFFFAOYSA-N	435.237	2.987	5	50	IFBA	
NC(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	2833873	LFWZERUSUNIXPO-UHFFFAOYSA-N	425.422	2.779	5	50	IFBA	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21	245246491	MUDFLOGWSRAWHE-LYXWCMDISA-N	446.463	2.588	5	50	IFBA	
COC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc(C)c1C	995994	WSQWJZLORFWSSR-UHFFFAOYSA-N	431.268	2.966	5	50	IFBA	
Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)c(C)c1[N+](=O)[O-]	2778949	ROANGHMMWUCZFX-JTQLQIEISA-N	444.517	2.773	5	50	IFBA	
O=C(N[C@H](C(=O)N1CCOCC1)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1	4745760	YMFWGLPTQSEBTE-LZGZYFLISA-N	427.501	2.768	5	50	IFBA	
Cc1ccc(N(C[C@@H](O)CN2CCCCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	22170569	TUMHZWYHSGFAJM-FQEVSTJZSA-N	433.530	2.945	5	50	IFBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	9090442	SBWLRSLFIGIYAT-KBPBESRZSA-N	449.485	2.654	5	50	IFBA	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)c1	1051452	QHLVXEUMSQMQLE-UHFFFAOYSA-N	427.866	2.952	5	50	IFBA	
COc1ccc(CCNC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC	16346547	KZTMDFWWMRIXGW-UHFFFAOYSA-N	430.530	2.851	5	50	IFBA	
CCC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1	225525835	DAFDGLWZOZTJHP-UHFFFAOYSA-N	426.834	2.968	5	50	IFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101323603	XVWNRVPLEHBXBP-ZNRKGROKSA-N	431.448	2.952	5	50	IFBA	
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	239125128	JYSHPOZBFNJAAJ-YDOWWZDFSA-N	431.404	2.931	5	50	IFBA	
COCCOC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1	227144259	ROLXUZFITOUKGM-VQTJNVASSA-N	442.428	2.899	5	50	IFBA	
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(S(=O)(=O)c2cc[nH]n2)CC1	252501762	UJPWTOPQZZLCAL-UHFFFAOYSA-N	439.803	2.501	5	50	IFBA	
O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1CCN2CCC[C@@H]2C1	2767888	KGLCMGOKOOPRCV-OAHLLOKOSA-N	434.294	2.522	5	50	IFBA	
CC(C)(C)OC(=O)N1CCN(c2c(Br)cccc2[N+](=O)[O-])C[C@H]1C(=O)O	169725443	PUDUBAUGPSSYDE-LBPRGKRZSA-N	430.255	2.868	5	50	IFBA	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1	1121598	TUFNEQDUWQHIBK-JTQLQIEISA-N	428.264	2.663	5	50	IFBA	
Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1	443961534	QDABRSCIOXKCAL-IYBDPMFKSA-N	431.537	2.866	5	50	IFBA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	2995629	MTLNKYXMRDSVOC-GOSISDBHSA-N	428.372	2.781	5	50	IFBA	
COc1ccc(-c2n[nH]c(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)n2)cc1	17180331	NKSGVTONPXWLRR-HNNXBMFYSA-N	425.426	2.813	5	50	IFBA	
Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1	6078822	QHASTYWKKINDCF-HXUWFJFHSA-N	433.530	2.945	5	50	IFBA	
COc1ccc(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	8685921	MTIKLEXJGDGAHT-JTQLQIEISA-N	433.676	2.672	5	50	IFBA	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1	15746086	MFISJHWYBFLQDK-BIRYMOPTSA-N	449.419	2.771	5	50	IFBA	
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1	8435252	VXNMQHXFZNSWMJ-UHFFFAOYSA-N	426.454	2.502	5	50	IFBA	
CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1	9109263	XGCRLIAJSHQLIA-LJQANCHMSA-N	436.424	2.769	5	50	IFBA	
Cc1nn(C)c(C)c1C[C@H](C)NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	225436999	VPJFFQTVXXKTRN-QMMMGPOBSA-N	449.302	2.756	5	50	IFBA	
Cc1nn(Cc2cccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c2)c(C)c1[N+](=O)[O-]	655785	WOFLWSBQSUTCHE-GOSISDBHSA-N	443.357	2.877	5	50	IFBA	
NC(=O)c1cc2c(nc1O)CCC[C@H]2NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12	435872103	MWIMQTPPUUETIU-QGZVFWFLSA-N	446.438	2.827	5	50	IFBA	
CCOC(=O)c1cc(C(=O)N[C@](C)(COc2ccccc2)C(=O)OC)cc([N+](=O)[O-])c1	1875255263	WDQBJXHGSFVJIL-OAQYLSRUSA-N	430.413	2.512	5	50	IFBA	
COc1ccc(N(CC(=O)NCC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	8435568	OXXOXSDZPSWNSD-UHFFFAOYSA-N	435.502	2.879	5	50	IFBA	
CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2[N+](=O)[O-])C[C@H]1C(=O)O	169725352	OLPPKNNKFYWSJA-LBPRGKRZSA-N	430.255	2.868	5	50	IFBA	
O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1CCN2CCC[C@H]2C1	2767887	KGLCMGOKOOPRCV-HNNXBMFYSA-N	434.294	2.522	5	50	IFBA	
O=C(CCn1ccc([N+](=O)[O-])n1)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1	2781959	JWYQTCNGHYMTFO-UHFFFAOYSA-N	430.293	2.760	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(SC)c1)S(C)(=O)=O	3612950	ZUYLQNMISDYLOU-UHFFFAOYSA-N	425.488	2.730	5	50	IFBA	
Cc1oc(C(=O)Nc2cc(C(F)(F)F)ncc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	253431983	ILBZNFWHPFDDBI-UHFFFAOYSA-N	448.379	2.947	5	50	IFBA	
O=C(Cc1ccc(Br)cc1)Nc1cc(SC[C@H](O)CO)cc([N+](=O)[O-])c1	2765093	UROGZHXXRNDSDU-OAHLLOKOSA-N	441.303	2.984	5	50	IFBA	
Cn1cc([N+](=O)[O-])c(C(=O)NCCSc2nc(C(C)(C)C)cc(C(F)(F)F)n2)n1	2807043	VLGVRWSFZRBVEL-UHFFFAOYSA-N	432.428	2.957	5	50	IFBA	
CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1)c1cccc([N+](=O)[O-])c1	1310383688	JBLRPHOSWPEXRN-YZVOILCLSA-N	444.492	2.700	5	50	IFBA	
CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)N2CCOCC2)c1C	2758120	LMWXOIGGWMDKDM-UHFFFAOYSA-N	447.469	2.866	5	50	IFBA	
COc1ccc(Cl)cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	9847168	UEVIDHGNWOQJRE-UHFFFAOYSA-N	441.893	2.849	5	50	IFBA	
CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)CN1CCN(C)CC1	8453940	ASMYLSDEKGWOGT-UHFFFAOYSA-N	432.502	2.686	5	50	IFBA	
CCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	17095805	KIIRCNXUFADIHZ-CXUHLZMHSA-N	428.474	2.568	5	50	IFBA	
CCCc1cc2c(=O)n(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c(C)nc2s1	2780764	YZQWWIXCSPBUHO-UHFFFAOYSA-N	442.457	2.849	5	50	IFBA	
Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	17098397	FVGRMCJDHOKXHU-SFHVURJKSA-N	433.486	2.712	5	50	IFBA	
CC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2Cl)CC1	9934663	UHALHHAKYLMEOQ-UHFFFAOYSA-N	432.864	2.934	5	50	IFBA	
CN1CCN(c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)c([N+](=O)[O-])cc2F)CC1	20220187	YIGFMMZDQXLQKC-UHFFFAOYSA-N	445.470	2.587	5	50	IFBA	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc([N+](=O)[O-])cc6)[C@@H]45)[C@H]3C2=O)cc1	248376488	CSHCMAAIBIKRNH-FYQGMOLJSA-N	445.431	2.972	5	50	IFBA	
C[C@@]1(c2cccc(NC(=O)c3ccc4[nH]c5ccccc5c(=O)c4c3)c2)NC(=O)NC1=O	436095404	AJMTZBQTXNIYTL-DEOSSOPVSA-N	426.432	2.988	5	50	IFBA	
Cc1ccc(N(C[C@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	2905803	RGOSFAQEHZTQOY-HXUWFJFHSA-N	444.513	2.973	5	50	IFBA	
Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	17098398	FVGRMCJDHOKXHU-GOSISDBHSA-N	433.486	2.712	5	50	IFBA	
Cn1c(Cc2ccccc2)nnc1Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCOCC1	1060413	CCWAILFEGHQQMV-UHFFFAOYSA-N	439.497	2.938	5	50	IFBA	
COC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1[C@@H](C(=O)OC)CC2	1744155	YWIBVDYVTZRCFX-LBPRGKRZSA-N	434.426	2.663	5	50	IFBA	
O=C(c1c[nH]nc1[N+](=O)[O-])N1CC[C@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1	952895264	YPGVEAHKRTUKPX-INIZCTEOSA-N	440.313	2.853	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O	2879941	HMVFIZCECDYDFZ-UHFFFAOYSA-N	431.829	2.801	5	50	IFBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1	19853345	MWKFJLNSVJCNML-UHFFFAOYSA-N	440.319	2.864	5	50	IFBA	
O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1[N+](=O)[O-]	2842121	ZRTJBJFIQRWUSU-UHFFFAOYSA-N	448.526	2.896	5	50	IFBA	
CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	1149601	WVGLKGPQTSVFIT-UHFFFAOYSA-N	428.264	2.762	5	50	IFBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	2848520	IWCSVTVSIAWDRI-UHFFFAOYSA-N	439.515	2.960	5	50	IFBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(F)cc1	229904613	ZIEYAEJTWWFULE-AVRDEDQJSA-N	438.415	2.918	5	50	IFBA	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)no1	1916544	XATMZHKEFNYSTQ-UHFFFAOYSA-N	432.414	2.710	5	50	IFBA	
O=[N+]([O-])c1cnn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c1	2802099	JRFGZQOLGBEKBN-UHFFFAOYSA-N	427.384	2.876	5	50	IFBA	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCc2ccccc21	498878532	QJNXCCKTAAGHOO-KRWDZBQOSA-N	429.498	2.975	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1	12364393	YYQJXVSXPDWHDZ-INIZCTEOSA-N	441.849	2.701	5	50	IFBA	
COC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	13389059	ILKLNJKDGUVAKL-UHFFFAOYSA-N	428.850	2.934	5	50	IFBA	
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21	245254887	DFFPYYJAFMBLNB-XMODTWTHSA-N	446.463	2.643	5	50	IFBA	
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	1060345	NRLFEPTXWAEEEA-UHFFFAOYSA-N	443.460	2.810	5	50	IFBA	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)NC1CCCCC1	16276361	DXGRNHGBNWKXHK-UHFFFAOYSA-N	446.533	2.677	5	50	IFBA	
O=c1c2cc3c(=O)n(-c4ccccc4Cl)ccc3nc2ccn1CCN1CCOCC1	38829003	FJRABUIDCLKLBI-UHFFFAOYSA-N	436.899	2.686	5	50	IFBA	
O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCCC2)c1	55505442	NMQAVGFJWQDZPA-UHFFFAOYSA-N	430.530	2.702	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1	4143342	SLJTUVUGBOQJCQ-UHFFFAOYSA-N	438.893	2.718	5	50	IFBA	
CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	100044181	ZKZKZOIXSSYBMD-NRFANRHFSA-N	438.484	2.838	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	13573550	JUTAKLXJWVZJLY-VOMPUTFMSA-N	449.488	2.707	5	50	IFBA	
CS(=O)(=O)Nc1cc2ccccc2cc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1	733392763	ATGDEOCPMTWNNS-UHFFFAOYSA-N	428.470	2.961	5	50	IFBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1CCc1ccccc1	229902930	PPESFDLYJBTIRA-RDPSFJRHSA-N	448.479	2.817	5	50	IFBA	
COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC[C@@H]2CCCO2)cc1	13403742	PBSLJLSLTAKEDS-KYYPIKSYSA-N	425.441	2.670	5	50	IFBA	
O=C1[C@@H]2[C@H]3O[C@@H]([C@H]4ON=C(c5cccc([N+](=O)[O-])c5)[C@@H]34)[C@H]2C(=O)N1c1ccc(Cl)cc1	245328166	SORGFXCWQFLVGU-YEECJIJSSA-N	439.811	2.554	5	50	IFBA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	1127197	ZRPZWCXXGMWGQB-AWEZNQCLSA-N	448.501	2.528	5	50	IFBA	
CN1CCN(c2cc(N3CCN(C(=O)c4ccccc4F)CC3)c([N+](=O)[O-])cc2F)CC1	16156576	XEJHYJXXNVBHLQ-UHFFFAOYSA-N	445.470	2.587	5	50	IFBA	
O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3CCCN3[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1	138559210	TTXAYVNAUGHDQE-RCCFBDPRSA-N	430.823	2.923	5	50	IFBA	
O=C(COc1ccccc1[N+](=O)[O-])N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1	9356631	DLUPFZGCKYMKEW-INIZCTEOSA-N	438.889	2.843	5	50	IFBA	
CCOC(=O)C1=C(CNCc2ccc(F)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	12412640	SVQMAALLNGJSOH-LJQANCHMSA-N	428.420	2.695	5	50	IFBA	
O=C(NCCCNc1ncnc2ccc([N+](=O)[O-])cc12)[C@H]1C[C@H]1c1ccc(F)cc1F	390832662	DPWDKIZMHMLQMN-HOTGVXAUSA-N	427.411	3.538	5	50	IFBA	
O=C(C[S@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1	6145979	BJVABOYNAUGCIK-HHHXNRCGSA-N	437.373	2.602	5	50	IFBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1	8781023	RQCCNXIJOHFGTK-UHFFFAOYSA-N	438.893	2.718	5	50	IFBA	
C[C@@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)c1ccccc1	16383191	LRFXVCHUVYFTFG-MRXNPFEDSA-N	428.464	2.921	5	50	IFBA	
COCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100628021	WBBLIBOFWCCUAI-KRWDZBQOSA-N	445.523	2.965	5	50	IFBA	
COCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100627933	IVIPYOMRRZJNAG-INIZCTEOSA-N	431.496	2.574	5	50	IFBA	
COc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1OC	9891906	NRFVYCOXSBGTCC-UHFFFAOYSA-N	441.893	2.776	5	50	IFBA	
Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(C[C@H]4CCCO4)c3nc12	100627412	JAWFDSCRJHXQBB-QGZVFWFLSA-N	435.528	2.679	5	50	IFBA	
O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1	15746083	MFISJHWYBFLQDK-HJDVLLJCSA-N	449.419	2.771	5	50	IFBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2C(=O)c1ccc(C)cc1	245329136	XRFUZDGZJQPXTQ-LRGNLBRXSA-N	449.463	2.747	5	50	IFBA	
COCCOC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1	227144264	ROLXUZFITOUKGM-PMACEKPBSA-N	442.428	2.899	5	50	IFBA	
Cn1cc([C@H](NS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)C(F)(F)F)cn1	446948433	AOCVAOAEYSRZGP-NSHDSACASA-N	443.201	2.673	5	50	IFBA	
CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	2859669	HOYHLMICVWGVDS-UHFFFAOYSA-N	444.473	2.768	5	50	IFBA	
O=C(C[C@H]1OCCc2ccccc21)NS(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F	225856434	QZFPOHJYYRSVCT-OAHLLOKOSA-N	428.825	2.896	5	50	IFBA	
Cc1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	773378524	ICUBWESEUWOYBV-QGZVFWFLSA-N	429.498	2.893	5	50	IFBA	
COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NC[C@H]2CCCO2)cc1	6924792	PBSLJLSLTAKEDS-CVNFFVDQSA-N	425.441	2.670	5	50	IFBA	
Cc1cc(C)n(C[C@@H](O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)n1	1162259	IIWPGQJVXYUBHY-LJQANCHMSA-N	430.486	2.665	5	50	IFBA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1	9678750	NRPOSXZITIAZHO-UHFFFAOYSA-N	437.474	2.895	5	50	IFBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(C4CCCCC4)c3nc12	100297037	XGSNINCZEUADQH-QGZVFWFLSA-N	435.528	2.851	5	50	IFBA	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1	2786749	SNQDRNRMNIWWOO-GOSISDBHSA-N	429.498	2.580	5	50	IFBA	
CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@H]43)c([N+](=O)[O-])c2)CC1	248148533	SNKRPZIJCBKFGR-ILCCUAOLSA-N	434.562	2.768	5	50	IFBA	
O=C(O)C[C@H](NS(=O)(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	6163034	ZWSJAXIHVNMQHR-AWEZNQCLSA-N	429.248	2.852	5	50	IFBA	
NC(=O)c1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1	668924	ZCSJNJCDUISAPQ-UHFFFAOYSA-N	444.245	2.953	5	50	IFBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	651258	XLQPKSZNZNBRJW-UHFFFAOYSA-N	425.488	2.570	5	50	IFBA	
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1	798962	FARMGZOKGMKZCG-UHFFFAOYSA-N	432.461	2.603	5	50	IFBA	
O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1	8660877	KHRILZZLFLQVNB-UHFFFAOYSA-N	432.427	2.672	5	50	IFBA	
C[C@H](Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1	9720452	RGVDHZBTQPXQOI-INIZCTEOSA-N	433.534	2.696	5	50	IFBA	
CN1CCN(C(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)CC1	55008638	SPQZYOCWCJJORL-UHFFFAOYSA-N	434.378	2.711	5	50	IFBA	
O=C(NCCCO)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br	2905904	GXIVFCYGMGTRMK-SFQUDFHCSA-N	448.273	2.627	5	50	IFBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	8742272	QXTFLYBQWAQSFI-UHFFFAOYSA-N	426.292	2.868	5	50	IFBA	
Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21	248342821	YUSCMPHGYDSGAM-RAZUEPIFSA-N	446.463	2.643	5	50	IFBA	
O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O	873022	HKWJFGUKSZAKCM-UHFFFAOYSA-N	441.355	2.633	5	50	IFBA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccc3c(c2)OCO3)N[C@@H](c2ccc3c(c2)OCO3)[C@H]1[N+](=O)[O-]	239331384	KOGKQDDNBIWGRO-VNTMZGSJSA-N	443.412	2.846	5	50	IFBA	
O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	19900217	KWBANCAFFHEAIE-UHFFFAOYSA-N	426.473	2.516	5	50	IFBA	
O=C(N[C@H]1CCCN(c2ccccc2F)C1=O)c1cc([N+](=O)[O-])ncc1Br	225506461	VBWUILRVYLJNEX-ZDUSSCGKSA-N	437.225	2.817	5	50	IFBA	
O=C(NC(=S)Nc1ccc(I)cn1)c1cccc([N+](=O)[O-])c1	1134152	QCXNVDIHYKWFCZ-UHFFFAOYSA-N	428.211	2.721	5	50	IFBA	
CCCNC(=O)[C@@H](c1ccn(C(C)C)n1)N(C(=O)c1cc([N+](=O)[O-])nn1C)[C@@H](C)C1CC1	2325838855	ARXHYHKBOUJHGF-IFXJQAMLSA-N	445.524	2.614	5	50	IFBA	
O=[N+]([O-])c1cc(Br)c(Cl)c(S(=O)(=O)N[C@H]2CC[C@@H](CO)CC2)c1	252537533	LNKRQGZIZQUECJ-DTORHVGOSA-N	427.704	2.840	5	50	IFBA	
COc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1Cl	2872097	HGTIBNZVYKLBSX-UHFFFAOYSA-N	443.865	2.670	5	50	IFBA	
CN(CC(=O)Nc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1	16426742	PHXXTMQEGXUNDY-UHFFFAOYSA-N	428.264	2.617	5	50	IFBA	
Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1	653056	IRXVSDPSSNYMAL-QGZVFWFLSA-N	429.330	2.569	5	50	IFBA	
Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(C[C@@H]4CCCO4)c3nc12	100627409	JAWFDSCRJHXQBB-KRWDZBQOSA-N	435.528	2.679	5	50	IFBA	
CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](CO)NC(=O)c1ccccc1	1063289	QUTYDXVHDQZHEK-QGZVFWFLSA-N	427.486	2.962	5	50	IFBA	
COc1ccc(CCNc2cc(N3CCN(C(C)=O)CC3)ccc2[N+](=O)[O-])cc1OC	8916128	YUONTOPSWYJGDW-UHFFFAOYSA-N	428.489	2.935	5	50	IFBA	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1Cc1ccccc1	245226058	GUAIUIUFCCJIAY-WMZHIEFXSA-N	434.452	2.775	5	50	IFBA	
O=C(COc1ccccc1[N+](=O)[O-])N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1	9356629	DLUPFZGCKYMKEW-MRXNPFEDSA-N	438.889	2.843	5	50	IFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1	13590210	CWDWQYGIRAOCLU-ZPBCLNFZSA-N	449.488	2.707	5	50	IFBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1Cc1ccccc1	230045641	GUAIUIUFCCJIAY-CVDCTZTESA-N	434.452	2.775	5	50	IFBA	
CS(=O)(=O)c1ccc(N2CCN(C(=O)c3coc(C4CCCC4)n3)CC2)c([N+](=O)[O-])c1	225392427	YCFOOWKRWHLGFY-UHFFFAOYSA-N	448.501	2.606	5	50	IFBA	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)n1	2729127	QIVZBFXSMXEMCV-UHFFFAOYSA-N	427.442	2.675	5	50	IFBA	
O=C(O)C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	6163031	ZWSJAXIHVNMQHR-CQSZACIVSA-N	429.248	2.852	5	50	IFBA	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Cl	2993252	DRFKYUXGMFECFV-UHFFFAOYSA-N	425.850	2.521	5	50	IFBA	
O=C(Cn1cnc2ccc(I)cc2c1=O)c1cccc([N+](=O)[O-])c1	3124320	ANNPEKGBYFZIGT-UHFFFAOYSA-N	435.177	2.792	5	50	IFBA	
CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCO)cc1	16115267	YRPIEBSMOGLHDP-HMMYKYKNSA-N	427.457	2.653	5	50	IFBA	
CS(=O)(=O)[C@H]1CCCCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1	170615002	RBYCXCMJLBUASQ-ZDUSSCGKSA-N	437.440	2.841	5	50	IFBA	
CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1)c1cccc([N+](=O)[O-])c1	428848971	JBLRPHOSWPEXRN-ZRGWGRIASA-N	444.492	2.700	5	50	IFBA	
CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(N)=O)CC1	4574453	XUVUCPDHEPFYSH-UHFFFAOYSA-N	440.566	2.599	5	50	IFBA	
COc1cc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1O[C@@H](C)C(=O)O	2817409	ABTQOHCFRSCRRV-PFSWGADMSA-N	441.396	2.548	5	50	IFBA	
Cc1nc(O)cc(C(=O)N2CCC([C@H]3CCCN3c3ncc([N+](=O)[O-])cc3Cl)CC2)n1	2332239553	JJKSBRBSRYJXJZ-QGZVFWFLSA-N	446.895	2.968	5	50	IFBA	
COc1cc(/C=C/C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC	9554221	NPPFROJFQVMITA-RUDMXATFSA-N	427.457	2.983	5	50	IFBA	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2C1=O	2825551	GXNXDJJMMZLDTF-UHFFFAOYSA-N	440.408	2.575	5	50	IFBA	
Cc1cccc2c1CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C1)CC2	428437333	HYXZXWHIICEOQZ-GOSISDBHSA-N	443.525	2.889	5	50	IFBA	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(C[C@H]2CCCCO2)[C@@H]1O	252462935	XOSGGNQJKNBDSY-OFMMWICJSA-N	425.593	2.638	5	50	IFBA	biogenic
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2C)cc1	2836986	ZZEOVVBYTYGBNB-UHFFFAOYSA-N	427.442	2.908	5	50	IFBA	
Cc1ccc(N(C[C@@H](O)CN2CCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	6034750	DVXSEOGOURDSAQ-IBGZPJMESA-N	433.530	2.945	5	50	IFBA	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCc2c(F)cccc21	461055921	RAXDSXDKFWCIIK-CQSZACIVSA-N	433.461	2.724	5	50	IFBA	
Cn1cc(C(=O)O)c(C(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1	20614530	YLTWXUGBSWPGTR-UHFFFAOYSA-N	448.027	2.804	5	50	IFBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	4558640	AYHCJIBTRMMIDY-JTQLQIEISA-N	444.728	2.857	5	50	IFBA	
Cc1c(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C	15239866	GNNYPZXKUQTBHE-UHFFFAOYSA-N	436.877	2.871	5	50	IFBA