smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1c(NC(=O)CCc2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c(=O)n(-c2ccccc2)n1C	2771335	PEQPUBBDBUSIJB-UHFFFAOYSA-N	517.498	4.664	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC	6227724	RYHDIEALOIFWQB-AQIZGWBQSA-N	580.018	4.629	5	50	KJBA	
COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ccc2[N+](=O)[O-])cc1OC	33358510	SUAJYLJZMPVBIZ-UHFFFAOYSA-N	569.456	4.992	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	8680604	ZZNOGSGZWQWJEL-HNNXBMFYSA-N	512.202	4.670	5	50	KJBA	aggregator
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	102780062	JAXKLZHMJMPRPZ-ZSJKCPIUSA-N	610.044	4.637	5	50	KJBA	
COc1c(S(=O)(=O)N[C@H](c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)cc(Br)c(C)c1[N+](=O)[O-]	2325832195	BELUXGAFXHLQDZ-HXUWFJFHSA-N	603.900	4.799	5	50	KJBA	
COc1cc(NC(=O)c2cnn3c2N[C@H](c2cc(OC)c(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1	1214914	ROPMILJZRFXRJB-PXNSSMCTSA-N	551.478	4.738	5	50	KJBA	
O=[N+]([O-])c1ccc(Cc2cc[n+](-c3nc4ccccc4nc3N=[S@](=O)(O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	334157858	NJPDLZUNSUQEMC-UHFFFAOYSA-O	543.541	4.945	5	50	KJBA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@@H]4[C@H]3c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	150661957	RPWCBMJGESQTFC-ZFGIOSQSSA-N	625.592	4.989	5	50	KJBA	
COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1OC	8442951	CUNLTPOLQRRYCY-UHFFFAOYSA-N	525.005	4.882	5	50	KJBA	
O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(Cl)cc1	1907474	AIVABJWGFMNMED-UHFFFAOYSA-N	522.901	4.880	5	50	KJBA	
COc1cc(C(=O)NS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1	2325838069	DSNZQTAKWQZCMX-UHFFFAOYSA-N	600.241	4.826	5	50	KJBA	
COc1cc(C(=O)c2cc(Br)ccc2NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	1200987	MTZPOAUJAQTYPV-UHFFFAOYSA-N	545.342	4.632	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2915036	JWUQYBBBAADVRL-ZGOFBEGVSA-N	590.057	4.939	5	50	KJBA	
O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(I)c1	2952141	ZPWZTLIBHXOVLB-CQSZACIVSA-N	514.534	4.738	5	50	KJBA	
O=C(NCc1cn(CCC(=O)N2CCc3ccccc3[C@H]2C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)nn1)Nc1ccccc1[N+](=O)[O-]	2325830828	RVVBRCSXJIYUDT-KDXMTYKHSA-N	771.879	4.975	5	50	KJBA	
Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3c(I)cnn3C)cc([N+](=O)[O-])c2)c1	653665	OMYRMOLHHVVPJL-UHFFFAOYSA-N	506.300	4.903	5	50	KJBA	
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	1891938	VBJSCQLMYZXSAO-UHFFFAOYSA-N	504.933	4.753	5	50	KJBA	
O=C(N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3183985	BDOUVWHCHJNBAK-CQSZACIVSA-N	513.515	4.771	5	50	KJBA	
COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	2865749	DGOCIBSWOLNDCS-RUZDIDTESA-N	500.507	4.815	5	50	KJBA	
O=C(N[C@@H](Oc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c1ccccc1	3142308	PVBNXSUTRQAKGN-AWEZNQCLSA-N	522.975	4.568	5	50	KJBA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2cccc(Br)c2)N[C@H](c2cccc(Br)c2)[C@H]1[N+](=O)[O-]	239412598	SYQOCZQEGKASDM-XMTFNYHQSA-N	513.186	4.914	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	103595757	JKXJXPQKDOSWTN-FUFNRSNVSA-N	620.083	4.948	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(I)c1	100694280	ITNJCIFGXQLXKP-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
O=C(c1ccc(O)c(NC(=O)c2ccccc2[N+](=O)[O-])c1)c1ccc(O)c(NC(=O)c2ccccc2[N+](=O)[O-])c1	109439632	LWIPWRCQTYJVJS-UHFFFAOYSA-N	542.460	4.650	5	50	KJBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br	227083106	PQOCXMGKHRLBJX-BHDDXSALSA-N	542.317	4.556	5	50	KJBA	
O=C([C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1	2325844906	UJKMIIJEVKLNFI-YTTGMZPUSA-N	661.744	4.925	5	50	KJBA	
O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1	1864607	BORLQIQHJJWDME-UHFFFAOYSA-N	548.485	4.774	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150398776	QMXMCCKLWJXSQG-KMCFWPMWSA-N	665.728	4.967	5	50	KJBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	245240697	RPWCBMJGESQTFC-IVBAMGTQSA-N	625.592	4.989	5	50	KJBA	
CCOc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4cc(Br)c(O)c(OC)c4)[C@H]3C2=O)c1	245245164	AUDIYBOVBGUIKF-CQOQZXRMSA-N	584.379	4.521	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2917337	NAPJRRPHWARPRY-CBYYHRJHSA-N	564.019	4.928	5	50	KJBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	222192701	FTSDOPLBSKKOEO-PVFTVIPPSA-N	504.968	4.854	5	50	KJBA	
O=C(Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1)c1ccccc1	8445029	BTMMQLSAGODYAH-MDZDMXLPSA-N	501.524	4.608	5	50	KJBA	
O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O)c1cccc([N+](=O)[O-])c1	2894220	HVFKDKMTOCUTNO-UHFFFAOYSA-N	584.497	4.995	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1	33354094	XVRULEPIBUOOMA-HHHXNRCGSA-N	561.660	4.862	5	50	KJBA	
CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Br)cc1	103859643	BKVUIOHGSMDURJ-PXLXIMEGSA-N	538.354	4.944	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	103593824	NWFMFTKRZNQZNY-UPWSPCOFSA-N	603.653	4.601	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	2997290	SVSITMNRKJTFKF-RISWYLRJSA-N	575.668	4.997	5	50	KJBA	
C[C@]1(c2ccc(F)c(F)c2)C[C@@H]1C(=O)N1CC(NC(=O)COc2ccccc2[N+](=O)[O-])(c2ccc(Br)cc2)C1	2325830739	PSTTUBKBLYKBRZ-NFQMXDRXSA-N	600.416	4.846	5	50	KJBA	
Cc1nn(Cc2cccc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)c2)c(C)c1Br	2739346	FSPBRBOVDWBDRC-UHFFFAOYSA-N	509.364	4.716	5	50	KJBA	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	2952602	QVQFEUNHJKTHOC-UHFFFAOYSA-N	540.531	4.961	5	50	KJBA	in-vitro
C[C@@H](c1ccc(Br)cc1F)n1cc(CNC(=O)CNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nn1	2325830892	TYSSQUZKJPYSFF-ZDUSSCGKSA-N	605.808	4.657	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	100213291	GWLVFERLKJKOIV-UHFFFAOYSA-N	534.388	4.508	5	50	KJBA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239174435	QARBPNXGJOYPAN-QFPYXQTFSA-N	564.550	4.984	5	50	KJBA	
CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1	245247782	XEPTUFMXUZSMFQ-INNMJMHTSA-N	577.590	4.851	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1I	101022379	NMSQEWXPBZRTKD-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C=C[C@@H]2[C@H]2C1=C(c1ccccc1)C[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	169616454	CRXYREGDEDKHDO-CNWJEGOHSA-N	616.586	4.704	5	50	KJBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)n1C	9305260	HEGOCVFJBPIRDY-FQEVSTJZSA-N	517.011	4.543	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	103593828	NWFMFTKRZNQZNY-ZJTZAHLKSA-N	603.653	4.601	5	50	KJBA	
O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	229921168	HXYCEHUCXGWJSZ-PWRODBHTSA-N	500.294	4.658	5	50	KJBA	
O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1)c1ccccc1I	670978	PBCXMBSIHPQOMU-LJQANCHMSA-N	548.724	4.764	5	50	KJBA	
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC	59620428	TXYJPTIAKVIFME-UHFFFAOYSA-N	539.566	4.569	5	50	KJBA	biogenic
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1	226404903	WFVIEGWPYBXRJF-OWAUWMPXSA-N	512.518	4.708	5	50	KJBA	
O=C(N[C@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(c1ccccc1)c1ccccc1	2325838738	YHUQPHPZPRQXQA-XMMPIXPASA-N	622.497	4.722	5	50	KJBA	
O=C1N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	33354982	XITGCIPGHFKDAW-YLDXXEFESA-N	641.725	4.770	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239105221	IBFFTUIKNDZGRC-DSJQIVRYSA-N	564.550	4.984	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl	3051802	IQRQGBQEOQLZDS-OAHLLOKOSA-N	512.202	4.670	5	50	KJBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)n1C	9305258	HEGOCVFJBPIRDY-HXUWFJFHSA-N	517.011	4.543	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	12462449	LQOUVVKMDQANID-UHFFFAOYSA-N	503.964	4.708	5	50	KJBA	
O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	225163844	HUFMLFFVGLRPHU-OYUWMTPXSA-N	580.509	4.773	5	50	KJBA	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc2c(c1)OCO2	2861196	VKFDCHOYSMLTOG-JOCHJYFZSA-N	535.306	4.938	5	50	KJBA	
CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	2872404	CGSQPYPSXBQKJD-UHFFFAOYSA-N	537.429	4.525	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239105224	IBFFTUIKNDZGRC-XSAAJHIVSA-N	564.550	4.984	5	50	KJBA	
COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C1=O	229909801	HXEWDDRSXPSICH-BHDDXSALSA-N	514.321	4.961	5	50	KJBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	222192748	FTSDOPLBSKKOEO-WUEYEGCSSA-N	504.968	4.854	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl	3107668	GXGAZZDVCYPSHO-HNNXBMFYSA-N	507.783	4.513	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2997071	WBKIHBUSZFMZHU-LMSRTUJASA-N	575.668	4.997	5	50	KJBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Oc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1	2924844	CUVKARXXSQMGRZ-UHFFFAOYSA-N	550.439	4.897	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	13879235	ZZNOGSGZWQWJEL-OAHLLOKOSA-N	512.202	4.670	5	50	KJBA	aggregator
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1[N+](=O)[O-]	101129641	AGNGWPYPNGURCC-OEAKJJBVSA-N	556.991	4.789	5	50	KJBA	
COc1c(S(=O)(=O)N[C@@H](c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)cc(Br)c(C)c1[N+](=O)[O-]	2325832194	BELUXGAFXHLQDZ-FQEVSTJZSA-N	603.900	4.799	5	50	KJBA	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1	1449266	DBMSJWYUWDJHKB-UHFFFAOYSA-N	516.554	4.809	5	50	KJBA	
COC(=O)[C@@H](Cc1cn(-c2cccc(Br)c2)nn1)NC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1	2325830722	PCUNPTQNTIJGEH-OAQYLSRUSA-N	600.426	4.742	5	50	KJBA	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1	100005148	ANEBWFXPVPTEET-YTTGMZPUSA-N	610.711	4.953	5	50	KJBA	aggregator,world
CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](NC(=O)c1ccc(F)cc1)C(C)C	2847277	WZRPQWJUHRJIDU-OAQYLSRUSA-N	514.583	4.512	5	50	KJBA	
Cc1cc(C)n2cc(C[N+]3(Cc4cn5c(C)cc(C)nc5n4)CCN(Cc4nc5ccccc5s4)CC3)nc2n1	253426973	UEDUUUAMWPESLJ-UHFFFAOYSA-N	552.732	4.648	5	50	KJBA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1[N+](=O)[O-]	150637311	QCTXCMMZQOWBJC-MQCBVOCZSA-N	709.737	4.502	5	50	KJBA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccc(Br)cc2)N[C@H](c2ccc(Br)cc2)[C@H]1[N+](=O)[O-]	239309737	HUTRAJQDESQABB-XMTFNYHQSA-N	513.186	4.914	5	50	KJBA	
CC(=O)c1cccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2[N+](=O)[O-])c1	8443388	UUCLZDUHOSSZFR-UHFFFAOYSA-N	605.589	4.909	5	50	KJBA	
COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	2851116	IYEGCCPQJWRYTM-LJQANCHMSA-N	505.508	4.619	5	50	KJBA	
CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1	681712	MOWAKAYCKOMCST-XMMPIXPASA-N	538.402	4.917	5	50	KJBA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2=O)cc1	227230023	DVCZDRCEAYRFBE-HZFUHODCSA-N	585.594	4.722	5	50	KJBA	
O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Br)(Br)Br)c1ccccc1	1232306	PWBSPRIHFRWQGY-AWEZNQCLSA-N	521.991	4.601	5	50	KJBA	
O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	2688199	HVVDPNLIQNPYOT-CQSZACIVSA-N	512.531	4.804	5	50	KJBA	
CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]	12860426	DLRSUOAULAQHDZ-UHFFFAOYSA-N	508.962	4.862	5	50	KJBA	
CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2OC)cc1[N+](=O)[O-]	16383829	ZMTYWZIKRLHETA-UHFFFAOYSA-N	519.535	4.902	5	50	KJBA	
COc1ccc(C2=NN(CN3C(=O)C(=O)c4cc(Br)ccc43)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1	8425676	DMEMGPNEXYNMTC-QHCPKHFHSA-N	535.354	4.704	5	50	KJBA	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc(-c3c4cnn(C)c4nc4c3oc3cc(O)cc(O)c34)o2)c1	409415618	TUKPCEJYQJHPPY-UHFFFAOYSA-N	513.462	4.779	5	50	KJBA	biogenic
O=C(Nc1cc(C(=O)Nc2cccc(O)c2)cc(C(=O)Nc2cccc(O)c2)c1)c1ccc([N+](=O)[O-])cc1	13304982	FYVRLIYUFDSNJO-UHFFFAOYSA-N	512.478	4.763	5	50	KJBA	
O=[N+]([O-])c1ccn(CCc2nc3c4sc5nc(C(F)(F)F)cc(-c6ccco6)c5c4ncn3n2)n1	20607868	VWIVTFQTJCLTBU-UHFFFAOYSA-N	500.422	4.513	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	101128725	MFIVKZZNFTVOCE-ZNRKBWGRSA-N	621.675	4.568	5	50	KJBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	226930600	RPWCBMJGESQTFC-NVYIJGFCSA-N	625.592	4.989	5	50	KJBA	
CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1	229930655	XEPTUFMXUZSMFQ-BXTSTYNKSA-N	577.590	4.851	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1	3122258	WPHFYRHLYLQBRG-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
CN(CCCC(=O)O)C(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12	71773479	DGSCDFVOFLKMPF-UHFFFAOYSA-O	502.660	4.708	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1ccccc1	6489165	NMIUSWVDHDXPAO-XPCGLTFESA-N	549.992	4.620	5	50	KJBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)c1	20457200	XLKNAILLIXHOGA-UHFFFAOYSA-N	506.165	4.710	5	50	KJBA	
CC(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12	253387169	ZMDOZOHHCXQZTJ-NXNJFABFSA-N	513.937	4.810	5	50	KJBA	
Cc1c(C(c2cc(Cl)cc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	4020784	RFJMDBZRQNODIW-UHFFFAOYSA-N	560.010	4.730	5	50	KJBA	
O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1	227244103	KGBLZUFTTAWBDC-OYUWMTPXSA-N	535.512	4.865	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	100745948	WORWAZJZIQUEGR-ZJTZAHLKSA-N	603.653	4.601	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@@H]1c1ccccc1	6227682	QADWXYFRSQJRHN-MGSPXPDISA-N	594.443	4.729	5	50	KJBA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc5c(c4)OCO5)CCC[C@H]3[C@H]2c2ccc3c(c2)OCO3)n1	8455399	BVADIOQNARLZOG-HNROYEELSA-N	543.536	4.705	5	50	KJBA	
COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1	16345882	FCQCXYCNTQHMEE-UHFFFAOYSA-N	516.645	4.659	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1OC	6227517	PUCRJVUFOFBFRV-AQIZGWBQSA-N	580.018	4.629	5	50	KJBA	
COc1cc(NC(=O)c2cnn3c2N[C@H](c2cc(OC)c(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1	1214916	ROPMILJZRFXRJB-FXAWDEMLSA-N	551.478	4.738	5	50	KJBA	
CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC	227236528	JKALMILGQCTTEK-JIMJEQGWSA-N	517.538	4.833	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1	2838245	PBRCVNGSUHTWHJ-UHFFFAOYSA-N	510.355	4.744	5	50	KJBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1	227243603	JJWRMUDJDIYGKZ-UPRLRBBYSA-N	565.538	4.874	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	2987508	REANZZSSFUCINS-RISWYLRJSA-N	575.668	4.997	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	100087803	XPQPLELRAKRXDV-MGSPXPDISA-N	549.992	4.620	5	50	KJBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1	227240959	NACQJOHCJVBLGN-UPRLRBBYSA-N	565.538	4.874	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	102780065	JAXKLZHMJMPRPZ-QARYAGPDSA-N	610.044	4.637	5	50	KJBA	
CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccc(F)cc1)C(C)C	2847278	WZRPQWJUHRJIDU-NRFANRHFSA-N	514.583	4.512	5	50	KJBA	
CC(=O)Nc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1	12461802	GXASOMKQHWYMFF-WOJGMQOQSA-N	508.512	4.519	5	50	KJBA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c([N+](=O)[O-])c1	100461414	QICJCQWEUWRYLQ-RCYOKLDESA-N	508.530	4.929	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2992533	LVISGSGWVGZPMQ-CBYYHRJHSA-N	580.018	4.629	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	1760005	XPQPLELRAKRXDV-YMSBRDKKSA-N	549.992	4.620	5	50	KJBA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1	38141705	ZKFQEACEUNWPMT-NDEPHWFRSA-N	582.657	4.695	5	50	KJBA	biogenic,world
CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	2865762	ACUGNLOFIISBTK-FQEVSTJZSA-N	501.333	4.824	5	50	KJBA	
O=C(O)c1ccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3)cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1	59821493	HXZZZKRXDKLPLG-UHFFFAOYSA-N	568.498	4.748	5	50	KJBA	
CC(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12	253487268	HXLIQMCRPKSYOP-LCQQBMRFSA-N	507.546	4.856	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	8828790	YEKTZLFWHMWAOA-OAHLLOKOSA-N	512.202	4.670	5	50	KJBA	
C[C@H](NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N[C@H](C)c3ccccc3)cc1[N+](=O)[O-])C2=O)c1ccccc1	150463684	ZRBBDRCYDUNCAA-HDICACEKSA-N	636.664	4.793	5	50	KJBA	
C[C@H](c1ccc(-n2cccn2)c(F)c1)n1cc(C(C)(C)N2CCN(C(=O)c3ccc(-n4nnc5ccccc54)c([N+](=O)[O-])c3)CC2)nn1	2325831819	QSFFYHPXFUZFTC-JOCHJYFZSA-N	649.691	4.547	5	50	KJBA	
COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(I)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	150409469	AAQYPDGCCIQPHX-ZFWDJNJRSA-N	667.481	4.554	5	50	KJBA	
Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(-c6ccn(C(F)F)n6)nc45)c23)cnn1C	13644891	PYVLUYIAADQKMG-UHFFFAOYSA-N	505.436	4.874	5	50	KJBA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104161682	XQDBSHSCKRFGQG-IBGZPJMESA-N	575.843	4.750	5	50	KJBA	
COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1cccc([N+](=O)[O-])c1	227235718	ZHOHUBOBSUQXHY-BHDDXSALSA-N	542.317	4.556	5	50	KJBA	
O=C(Nc1cc(C(=O)Nc2ccccc2O)cc(C(=O)Nc2ccccc2O)c1)c1ccc([N+](=O)[O-])cc1	3143020	GSEOUYCORZETOB-UHFFFAOYSA-N	512.478	4.763	5	50	KJBA	
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	54959668	IWNNNMDGGSGDCK-UHFFFAOYSA-N	522.627	4.970	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	2918639	JHTBMDFTJQFWKU-ZGOFBEGVSA-N	590.057	4.939	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	1232097	VVGIVMRCTZOXSH-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
O=C(N[C@H]1CCCc2ccc(Br)cc2C1)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2325834546	NJYDPTFRZRVZLP-WXVAWEFUSA-N	611.518	4.792	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100694034	WYUFSBZUOJCMRJ-OAHLLOKOSA-N	603.653	4.621	5	50	KJBA	
C[C@@H]1C[C@H](c2cn(-c3cccc(Br)c3F)nn2)CCN1C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	2325836235	HEANFWSPKGBKDK-HUUCEWRRSA-N	601.462	4.765	5	50	KJBA	
CS(=O)(=O)CC[C@H](C(=O)Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	2850740	FZLHKEOGTYUEQR-JOCHJYFZSA-N	593.397	4.699	5	50	KJBA	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	100445396	DYUITWDZHBKQOC-DJCIAPRASA-N	508.956	4.696	5	50	KJBA	
COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	1772491354	DXTQQQQGVOEDMM-FXTWYMJNSA-N	579.657	4.605	5	50	KJBA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc5c(c4)OCO5)CCC[C@@H]3[C@H]2c2ccc3c(c2)OCO3)n1	8455401	BVADIOQNARLZOG-YOGMMRPUSA-N	543.536	4.705	5	50	KJBA	
O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3183983	BDOUVWHCHJNBAK-AWEZNQCLSA-N	513.515	4.771	5	50	KJBA	
O=C(NCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1	2325833339	GNUOELMTSDKNHY-UHFFFAOYSA-N	609.264	4.816	5	50	KJBA	
O=C(O)[C@@H]1[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	100445391	DYUITWDZHBKQOC-JIQLLMHVSA-N	508.956	4.696	5	50	KJBA	
COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1OC	1077199	BZNFWNJBQHXZEJ-QGZVFWFLSA-N	500.305	4.959	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc(I)cc1	3053071	RXQVYBYUKVPRHO-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
O=C(NC(NC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	3408051	XPBNPTJBNUNARH-UHFFFAOYSA-N	533.176	4.978	5	50	KJBA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1	38141706	ZKFQEACEUNWPMT-MUUNZHRXSA-N	582.657	4.695	5	50	KJBA	biogenic,world
Cc1ccccc1OS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)Oc3ccccc3C)cc1[N+](=O)[O-])C2=O	100518214	PNIVZOMVUWVESY-UHFFFAOYSA-N	610.578	4.867	5	50	KJBA	
O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(I)c1	2952138	ZPWZTLIBHXOVLB-AWEZNQCLSA-N	514.534	4.738	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100746310	IDUAZXKRCHZMHC-QARYAGPDSA-N	610.044	4.637	5	50	KJBA	
O=c1oc2cc(S(=O)(=O)Nc3ccccc3)ccc2c2ccc(S(=O)(=O)Nc3ccccc3)cc12	2874418	SPYGRCMZVHGHFX-UHFFFAOYSA-N	506.561	4.548	5	50	KJBA	
O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Br)(Br)Br)c1ccccc1	100298638	PFMVXRDTXVPETI-CQSZACIVSA-N	521.991	4.601	5	50	KJBA	
COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	2966351	LKISMMAIEZHHJR-ODLFYWEKSA-N	523.295	4.930	5	50	KJBA	
O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)cc1	58581521	MILASULEORRJGF-KGVSQERTSA-N	539.285	4.767	5	50	KJBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12)N1CCCC[C@@H]1c1nc2ccccc2[nH]1	827939569	KFSQGVWRXUTALX-WXELCUBWSA-N	564.646	4.551	5	50	KJBA	
COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]23c2ccc([N+](=O)[O-])cc2)cc1	245242265	TUWUSSJXODWDSL-FEVNIDIWSA-N	521.529	4.976	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	6136537	GTHCRHFABAYQRZ-HNNXBMFYSA-N	603.653	4.621	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccccc1Cl	2918537	JDMSZLJAWGJECW-PNZYDNNZSA-N	564.019	4.928	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1cccs1	6227716	SXRHGGONPNPWQE-PZDOZLBDSA-N	556.021	4.681	5	50	KJBA	
COc1cc(OC)cc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)c2ccc(Br)o2)c1	225496630	NBHPSRSOMXCKQN-IBGZPJMESA-N	500.305	4.959	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1206889	NDLBQGDROVCYEY-UHFFFAOYSA-N	540.381	4.753	5	50	KJBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl	1079300	DJRDLXCJVQDSBS-MRXNPFEDSA-N	503.964	4.614	5	50	KJBA	
CCOc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(SC)cc1	16425474	SGBVFEGBSHOEDP-UHFFFAOYSA-N	515.613	4.858	5	50	KJBA	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1	22515439	DPPMMNIQWGUISM-UHFFFAOYSA-N	528.679	4.722	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(I)c1	100485286	UXPJJSQQLDENSF-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2nc3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3[nH]2)cc1	6460142	AUDKWNJHGXPRTH-UHFFFAOYSA-N	574.465	4.648	5	50	KJBA	
O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(c1ccccc1)c1ccccc1	2325838737	YHUQPHPZPRQXQA-DEOSSOPVSA-N	622.497	4.722	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1	2912441	QSGGABJXLKYZRW-IGSWSUAKSA-N	549.992	4.620	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2075651	VIHWYVQLKZSPIB-YVBHXKDBSA-N	548.620	4.833	5	50	KJBA	
O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	16393314	SQOPGYQAGOAQLD-UHFFFAOYSA-N	521.426	4.915	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	2110260	JDDOVRRLPJMCPB-PNZYDNNZSA-N	580.018	4.532	5	50	KJBA	
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1	245327836	RUIHMIZKDMVIAA-KBMIEXCESA-N	510.550	4.942	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1205843	SVPAHHLVATVDHK-UHFFFAOYSA-N	540.381	4.753	5	50	KJBA	
COc1cc(NC(=O)c2cnn3c2N[C@@H](c2cc(OC)c(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1	1214912	ROPMILJZRFXRJB-YLJYHZDGSA-N	551.478	4.738	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	59646470	OBAPGEQOSBARHP-UHFFFAOYSA-N	534.388	4.508	5	50	KJBA	
CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)cc1	245247959	ZVDLMIMHKPDZTD-TZRRMPRUSA-N	568.380	4.816	5	50	KJBA	
O=C1[C@H]2[C@@H](c3cc4ccccc4nc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	137808045	KARGIIANLDRNMK-YTFSRNRJSA-N	500.898	4.848	5	50	KJBA	
C[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)n2)cc1	253476138	BLMNXXGEDNNOQP-UHFFFAOYSA-N	747.870	4.838	5	50	KJBA	in-vitro
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	2325706802	BJDDJWVYENRLSB-UHFFFAOYSA-N	650.360	4.976	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1218772	GRVVKOAFLPTPBL-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc(Br)cc1	3108297	ABUHNMBAALWVTI-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
CCOC(=O)c1c(C(=O)OCC)c2cc(-c3cccc(OC)c3)ncn2c1C(=O)c1ccc([N+](=O)[O-])cc1	19891458	MNVJURITWUJCTF-UHFFFAOYSA-N	517.494	4.503	5	50	KJBA	
O=C(N[C@@H]1CCCc2ccc(Br)cc2C1)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2325834543	NJYDPTFRZRVZLP-AJTFRIOCSA-N	611.518	4.792	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100694031	WYUFSBZUOJCMRJ-HNNXBMFYSA-N	603.653	4.621	5	50	KJBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	245238181	FIZYTWPEXXGMMQ-AUBHNSGLSA-N	589.612	4.711	5	50	KJBA	
Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1=O	227018905	CSMNRWJAVWAZLV-HZFUHODCSA-N	585.594	4.722	5	50	KJBA	
O=C(OC[C@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	100230937	MOXKGYOPMYGQGF-UJCZQSIQSA-N	611.559	4.785	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1I	100912035	MWPOFAXNPBWJKT-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1173870	DNWHWEILVVRHFS-UHFFFAOYSA-N	540.381	4.753	5	50	KJBA	
COc1cc(NC(=O)c2cnn3c2N[C@@H](c2cc(OC)c(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1	1214911	ROPMILJZRFXRJB-XLIONFOSSA-N	551.478	4.738	5	50	KJBA	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	59608611	KMKYBHIYONLYQD-UHFFFAOYSA-N	593.109	4.938	5	50	KJBA	
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1	245327839	RUIHMIZKDMVIAA-UQBPGWFLSA-N	510.550	4.942	5	50	KJBA	
CN1CCCC[C@H]1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21	1490856	ZUHIXXCLLBMBDW-INIZCTEOSA-N	503.340	4.869	5	50	KJBA	in-vivo
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2987126	QIZQUUUEZMJPLC-CBYYHRJHSA-N	580.018	4.629	5	50	KJBA	
O=C(N[C@H]1C[C@@H](C(=O)N[C@@H](c2ccccc2)c2ccc3c(c2)CCCO3)C1)c1cncc(-n2cc(COc3ccc([N+](=O)[O-])cc3)nn2)c1	2325830590	MQUNTQNNPKMBQN-HOFKBBIZSA-N	659.703	4.889	5	50	KJBA	
Cc1cc(-c2ccc(/C=c3\sc4nc(=O)c5c6c(sc5n4c3=O)CCCC6)o2)cc([N+](=O)[O-])c1C	12445764	HSCQBLNJPJVZDI-JAIQZWGSSA-N	505.577	4.542	5	50	KJBA	
O=C(N[C@@H]1CCCc2ccc(Br)cc2C1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2325834544	NJYDPTFRZRVZLP-AMGIVPHBSA-N	611.518	4.792	5	50	KJBA	
O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCc1ccccc1	9428556	YXHDTCMLPWEITD-JXMROGBWSA-N	513.291	4.915	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccccc1Cl	2918540	JDMSZLJAWGJECW-CBYYHRJHSA-N	564.019	4.928	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1	6489161	NMIUSWVDHDXPAO-MGSPXPDISA-N	549.992	4.620	5	50	KJBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)c([N+](=O)[O-])cc1OC	100524917	ZPQNETPSQAVQMG-XDHOZWIPSA-N	573.343	4.626	5	50	KJBA	
CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C	229967727	NILNZZSEIZWHAH-BHDDXSALSA-N	521.551	4.501	5	50	KJBA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1	227086616	COHIBGBERYDFRK-HZFUHODCSA-N	565.538	4.874	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8407417	FGEHOSSWENDUQZ-AQIZGWBQSA-N	580.018	4.629	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1	1146271	JLOUFFDNYNHTMK-UHFFFAOYSA-N	510.355	4.744	5	50	KJBA	
C[C@@H]1C[C@@H](c2cn(-c3cccc(Br)c3F)nn2)CCN1C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	2325836233	HEANFWSPKGBKDK-CABCVRRESA-N	601.462	4.765	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(SC)cc1	2987413	MXHZGUDQKKRAIZ-RISWYLRJSA-N	575.668	4.997	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(C)cc1	2916573	OQOQATBYGKZQAU-LMSRTUJASA-N	543.601	4.583	5	50	KJBA	
CC(C)[C@@](O)(C(=O)OC[C@H]1C[C@H]2CCC[N@+]2(CCCCCCCCCC[N@+]23CCC[C@H]2C[C@@H](COC(=O)[C@@](O)(C(C)C)[C@@H](C)O)C3)C1)[C@@H](C)O	252441481	YCHPYIQSEVDGNL-CNPSDFRISA-N	711.038	4.728	5	50	KJBA	
O=C1[C@H]2[C@@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6cccc([N+](=O)[O-])c6)C(=O)[C@@H]5[C@@H]43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	239433638	YFWYOSOEEHFARG-NYALMRCLSA-N	616.586	4.704	5	50	KJBA	
Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)c1	245245632	FIXGWXNWRWCBJM-JCYYIGJDSA-N	585.594	4.722	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2908600	XVLJONICGPRYTC-CBYYHRJHSA-N	580.018	4.629	5	50	KJBA	
O=C(NC(NC(=O)c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1	3408030	JTFKMIRIGXEJSH-UHFFFAOYSA-N	533.176	4.978	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	2855771	WKLOJHQEHIIWQZ-UHFFFAOYSA-N	527.599	4.878	5	50	KJBA	
COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	2965837	PKLFUILLUVLGQN-UNOMPAQXSA-N	523.295	4.930	5	50	KJBA	
O=C1[C@H]2[C@@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]5[C@@H]43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	247296793	CRXYREGDEDKHDO-NYALMRCLSA-N	616.586	4.704	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1	33354087	XVRULEPIBUOOMA-MHZLTWQESA-N	561.660	4.862	5	50	KJBA	
CC(C)C[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	229860389	IJGGTWQIFAZJRY-PHSLVXOISA-N	552.583	4.628	5	50	KJBA	
COc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc23)cc1	2877425	WCBNANMJCLQYMD-UHFFFAOYSA-N	566.613	4.565	5	50	KJBA	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	2952598	KIKOFSFYALGTEC-UHFFFAOYSA-N	538.559	4.759	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(I)c1	100694283	ITNJCIFGXQLXKP-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	8407421	FGEHOSSWENDUQZ-ZDGAQAAHSA-N	580.018	4.629	5	50	KJBA	
O=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-]	8935204	BAWILINVOQJLJN-UHFFFAOYSA-N	511.357	4.787	5	50	KJBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1	239403149	RNUNEOADPJJHCW-PCZSWYTASA-N	524.529	4.564	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1Cl	2917681	XMOJSWXWNQEUBM-CBYYHRJHSA-N	564.019	4.928	5	50	KJBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1	239135341	LCLWFEZQNCZOPC-LENYNDNJSA-N	524.529	4.564	5	50	KJBA	
COc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1	245245248	COHIBGBERYDFRK-OZNIXHKMSA-N	565.538	4.874	5	50	KJBA	
O=C(N[C@H](Nc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c1ccccc1	100298622	REIAGQPEVPXOFV-AWEZNQCLSA-N	521.991	4.601	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	100087806	XPQPLELRAKRXDV-XPCGLTFESA-N	549.992	4.620	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(Br)c1	3051613	CXYBLESMFTXCJA-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	100745943	WORWAZJZIQUEGR-UPWSPCOFSA-N	603.653	4.601	5	50	KJBA	
CC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)CSc1nc2cc(F)ccc2c2nc(=O)c(-c3ccc(F)cc3)nn12	241630859	PLXLBZNOSSUJSP-QQVQHEQESA-N	521.593	4.616	5	50	KJBA	
COc1cc(NC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)cc(OC)c1OC	845331	ZPJKWABAZXKSQD-UHFFFAOYSA-N	517.420	4.601	5	50	KJBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1	101131110	XXLSDQIUWCIQLW-OCEWKHMESA-N	557.628	4.874	5	50	KJBA	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)c2cccc([N+](=O)[O-])c2)C1(C)C	150392946	FWSXBCFADQGYSZ-UHFFFAOYSA-N	728.779	4.834	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1	226424071	CCJHHQBNWVNZIA-AMDXRBSFSA-N	512.518	4.708	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)[C@@H]2C1=O	245313077	ZNOMBJXCCMRLER-ZYQDXHPFSA-N	578.503	4.776	5	50	KJBA	
COc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1OC	12461797	UJZJJDYSZSEUNU-LICLKQGHSA-N	511.512	4.578	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Br)c1	100485319	RCJOYBSMGHLUFI-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1OC	170620210	PKZCBUNHFUMWNI-KRWDZBQOSA-N	500.305	4.959	5	50	KJBA	
O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	1794257	MGPDYLOZYAPOHP-UHFFFAOYSA-N	516.384	4.989	5	50	KJBA	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4cc(Br)c([N+](=O)[O-])n4)cc3)cc2)cc1	2761858	BDONXACGGIAONO-UHFFFAOYSA-N	586.424	4.664	5	50	KJBA	
COc1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1OC	1124415	RQMGJPQAKVSWFA-UHFFFAOYSA-N	505.556	4.650	5	50	KJBA	
O=C(O)c1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1	2981389	NZTIINYZEGQGOK-UHFFFAOYSA-N	568.498	4.748	5	50	KJBA	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2	1122618	OAYOGPIYZMITFA-QFIPXVFZSA-N	535.306	4.938	5	50	KJBA	
O=[N+]([O-])c1ccc(N[C@@H]2[C@H](OCc3ccccc3)O[C@@H]3CC[C@H](c4ccccc4)O[C@H]3[C@@H]2O)c([N+](=O)[O-])c1	257347383	GIRHRWPWQOZPND-ABKQVJMDSA-N	521.526	4.506	5	50	KJBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccc(C)cc2)cc1Br	1145820	IYLDJAMEAVVWFE-UHFFFAOYSA-N	564.414	4.517	5	50	KJBA	
Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C)cc3C1=O)C2=O	25988714	YNGNJATWALGDBK-UHFFFAOYSA-N	576.782	4.689	5	50	KJBA	in-vitro
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1	170618246	BSXFIJHWGRUHHK-HSZRJFAPSA-N	549.030	4.550	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1Cl	2062208	NFHRDPQACHMXGN-CBYYHRJHSA-N	580.018	4.629	5	50	KJBA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C\c5ccc(F)cc5)CCC[C@@H]4[C@@H]3c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	150662799	RPWCBMJGESQTFC-UOSAFIQPSA-N	625.592	4.989	5	50	KJBA	
O=C1N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1	230054272	VCHKYHFCQMGSFN-HOFKKMOUSA-N	531.956	4.609	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2992531	LVISGSGWVGZPMQ-PNZYDNNZSA-N	580.018	4.629	5	50	KJBA	
Cc1ccc(C(=O)N[C@@H](Nc2cccc([N+](=O)[O-])c2)C(Br)(Br)Br)cc1	2706749	ULPZUAOSPSIKBA-OAHLLOKOSA-N	536.018	4.910	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	59646474	QKPYLMOULCAFHI-UHFFFAOYSA-N	534.388	4.508	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	59857828	YULMWEMOUCMRJJ-OAHLLOKOSA-N	556.653	4.779	5	50	KJBA	
COC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)c1	100690506	DGSFKWJDJUTWJB-FYJGNVAPSA-N	524.327	4.554	5	50	KJBA	
COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1OC	170620211	PKZCBUNHFUMWNI-QGZVFWFLSA-N	500.305	4.959	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1Cl	2309449	XHMWNEJMIDJQNK-YMSBRDKKSA-N	549.992	4.620	5	50	KJBA	
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1	59620445	VFVJGNAKSFGYDW-UHFFFAOYSA-N	542.017	4.694	5	50	KJBA	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(ncn5c(SCc6ccccc6)nnc45)c23)CO1	20057739	MYNBMXXTBGPEPF-UHFFFAOYSA-N	518.668	4.867	5	50	KJBA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239174436	QARBPNXGJOYPAN-SAPQRMKNSA-N	564.550	4.984	5	50	KJBA	
CC(C)[C@@](O)(C(=O)OC[C@H]1C[C@H]2CCC[N@+]2(CCCCCCCCCC[N@+]23CCC[C@H]2C[C@@H](COC(=O)[C@@](O)(C(C)C)[C@H](C)O)C3)C1)[C@H](C)O	252441484	YCHPYIQSEVDGNL-YDZNSYBRSA-N	711.038	4.728	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	150416468	SSPMQENRMRGTFV-ZSJKCPIUSA-N	654.495	4.746	5	50	KJBA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)c([N+](=O)[O-])c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	216254517	GDURRUCXWJRYCA-VAXLJCBTSA-N	508.931	4.685	5	50	KJBA	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2	1122620	OAYOGPIYZMITFA-JOCHJYFZSA-N	535.306	4.938	5	50	KJBA	
CCOc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1	1408188	VRMYQDDYEJLBDZ-UHFFFAOYSA-N	531.546	4.772	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150398772	QMXMCCKLWJXSQG-WGJPBTIMSA-N	665.728	4.967	5	50	KJBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1CCCC[C@H]1c1nc2ccccc2[nH]1	888105614	KFSQGVWRXUTALX-ZGPKWAPJSA-N	564.646	4.551	5	50	KJBA	
O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@@H]2[C@H]2C1=C(c1ccccc1)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	239433636	YFWYOSOEEHFARG-HUUQQMACSA-N	616.586	4.704	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl	100482801	NZAQFIQSOIULES-OAHLLOKOSA-N	556.653	4.779	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2917457	KUZNPAAQEBLHBP-PNZYDNNZSA-N	580.018	4.629	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(SC)cc1	2997050	XBKWQDHNFVOXBC-RISWYLRJSA-N	591.667	4.697	5	50	KJBA	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	1449310	TWLJRCWUIKSLLT-UHFFFAOYSA-N	516.554	4.809	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150649460	DTRUPBHLYAJUIY-OXDPQRGISA-N	651.701	4.576	5	50	KJBA	
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	15721607	SPLJZTUHLDXXAK-NRFANRHFSA-N	500.552	4.523	5	50	KJBA	
CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3Cl)CC2)cc1	16347139	OOMALFSKFAOZJC-UHFFFAOYSA-N	512.950	4.845	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccccc1Br)C(Cl)(Cl)Cl	1232499	UPRGSSLDRVPVIL-OAHLLOKOSA-N	556.653	4.779	5	50	KJBA	
C[C@@H](C(=O)Nc1ccc(F)c(-c2cn([C@@H]3CCc4c3cccc4[N+](=O)[O-])nn2)c1)N1C(=O)c2ccc(Br)cc2C1=O	2325831873	SBSAVNMTSXGJTR-LFPIHBKWSA-N	619.407	4.914	5	50	KJBA	
CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)c4ccc(Br)cc4)n32)CO1	1060965	AXAPXKSVIYYFNO-UHFFFAOYSA-N	529.445	4.576	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1C)S(C)(=O)=O	2879622	GCGFXCOGEOJGLM-UHFFFAOYSA-N	515.613	4.609	5	50	KJBA	
Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1	16676071	RXBYPWMSAJOBFT-UHFFFAOYSA-N	500.231	4.707	5	50	KJBA	
COc1c(I)cc(I)cc1/C=C1\N=C(c2ccc(Cl)c([N+](=O)[O-])c2)OC1=O	150349996	UEFYWFOFUZWUMI-ACAGNQJTSA-N	610.529	4.811	5	50	KJBA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1	150398813	LRJVZMHOPCEBRH-NXYYLBPMSA-N	665.728	4.965	5	50	KJBA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)ccc1OC(C)=O	150398839	RNHBIDJWOWMUMM-FHQMNNMHSA-N	631.663	4.537	5	50	KJBA	
Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C1=O	245325167	CSMNRWJAVWAZLV-JCYYIGJDSA-N	585.594	4.722	5	50	KJBA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239235507	WCBVQLKHOIBRDE-WGHAFORXSA-N	592.604	4.777	5	50	KJBA	
O=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1	150358510	HOWLQEKQQHTYTO-UHFFFAOYSA-N	699.537	4.530	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2987124	QIZQUUUEZMJPLC-PNZYDNNZSA-N	580.018	4.629	5	50	KJBA	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c([N+](=O)[O-])c1	100461408	QICJCQWEUWRYLQ-UAPGQXJBSA-N	508.530	4.929	5	50	KJBA	
O=C1CC[C@H](N2C(=O)c3cccc(NC(=O)Cn4cc(CCCOC(=O)c5ccc6c(c5)nc(Nc5cccc(Cl)c5)c5ccncc56)nn4)c3C2=O)C(=O)N1	2325894086	VVGBUCANMNSCFQ-HKBQPEDESA-N	772.178	4.601	5	50	KJBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1	101131116	XXLSDQIUWCIQLW-MKWGYRPRSA-N	557.628	4.874	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100695348	FQBQGBALCPFBHO-HNNXBMFYSA-N	603.653	4.621	5	50	KJBA	
C[C@@]1(c2ccc(F)c(F)c2)C[C@H]1C(=O)N1CC(NC(=O)COc2ccccc2[N+](=O)[O-])(c2ccc(Br)cc2)C1	2325830737	PSTTUBKBLYKBRZ-DCFHFQCYSA-N	600.416	4.846	5	50	KJBA	
O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	59627082	WEVBBESUTPCYJU-UHFFFAOYSA-N	583.424	4.524	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100533209	IMMDYUUEUFIUOC-JLKMOJGBSA-N	629.691	4.693	5	50	KJBA	
O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Br)(Br)Br)c1ccccc1	100298634	PFMVXRDTXVPETI-AWEZNQCLSA-N	521.991	4.601	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100746306	IDUAZXKRCHZMHC-ZSJKCPIUSA-N	610.044	4.637	5	50	KJBA	
Cc1cc(C)n2nc(SCc3ccccc3C(=O)N(C)Cc3nc(C)c(-c4cccc([N+](=O)[O-])c4)[nH]3)nc2n1	1875350940	GAXQRTCTZGJFFQ-UHFFFAOYSA-N	542.625	4.912	5	50	KJBA	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21	253487233	HDQFFEWVVXIMCS-WYDAKKJLSA-N	542.979	4.571	5	50	KJBA	
O=[N+]([O-])c1ccc(OCCOCCOc2ccc([N+](=O)[O-])cc2Br)c(Br)c1	3468180	XSCVJCADWJFSDD-UHFFFAOYSA-N	506.103	4.502	5	50	KJBA	
O=C1CC[C@@H](N2C(=O)c3cccc(NC(=O)Cn4cc(CCCOC(=O)c5ccc6c(c5)nc(Nc5cccc(Cl)c5)c5ccncc56)nn4)c3C2=O)C(=O)N1	2325894087	VVGBUCANMNSCFQ-WJOKGBTCSA-N	772.178	4.601	5	50	KJBA	
COc1ccccc1C(=O)OC[C@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC	150663655	JGTAQXDAKWFOCG-FEIGSSFXSA-N	701.637	4.811	5	50	KJBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	227241440	YKMBVPJNCUGXTC-TUNNFDKTSA-N	574.771	4.776	5	50	KJBA	
C[C@H]1C[C@@H](c2cn(-c3cccc(Br)c3F)nn2)CCN1C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	2325836234	HEANFWSPKGBKDK-GJZGRUSLSA-N	601.462	4.765	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccccc1I)C(Cl)(Cl)Cl	101022383	BKECYHDSCFPUDH-OAHLLOKOSA-N	603.653	4.621	5	50	KJBA	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3cc(Br)c(O)c(OCC)c3)C2=O)cc1	227085813	GTUXVSNIMFGURM-SONWIMMPSA-N	598.406	4.911	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150398800	DTRUPBHLYAJUIY-CTHKJOMYSA-N	651.701	4.576	5	50	KJBA	
Cc1nn(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	9892488	DHWLAHUWIUSXKD-UHFFFAOYSA-N	525.609	4.862	5	50	KJBA	
CCc1cccc(CC)c1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	14186219	NCIQKAIOGZCBRL-UHFFFAOYSA-N	511.600	4.871	5	50	KJBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1	239135342	LCLWFEZQNCZOPC-PCZSWYTASA-N	524.529	4.564	5	50	KJBA	
COc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O	245246091	HXEWDDRSXPSICH-YPAWHYETSA-N	514.321	4.961	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Br)c1	100485316	RCJOYBSMGHLUFI-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCN(C)Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	150455656	MQRLCKHNDMTRNX-MGBGTMOVSA-N	670.719	4.863	5	50	KJBA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1[N+](=O)[O-]	150637315	QCTXCMMZQOWBJC-FSPONLMBSA-N	709.737	4.502	5	50	KJBA	
COC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Br)cc2)c1	100632856	NRHFHJXZQVZCQF-FYJGNVAPSA-N	524.327	4.554	5	50	KJBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1	1820327	PSSOPPPPRUZPPS-NDEPHWFRSA-N	531.634	4.853	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	4558608	PIAKILNRCYLDQL-OAHLLOKOSA-N	507.783	4.513	5	50	KJBA	
O=C([C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1	2325844905	UJKMIIJEVKLNFI-JGCGQSQUSA-N	661.744	4.925	5	50	KJBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	222192815	FTSDOPLBSKKOEO-FVCGPZGOSA-N	504.968	4.854	5	50	KJBA	
C[C@@]1(c2ccc(F)c(F)c2)C[C@@H]1C(=O)N1CC(NC(=O)COc2ccccc2[N+](=O)[O-])(c2ccc(Br)cc2)C1	2325830738	PSTTUBKBLYKBRZ-HRFSGMKKSA-N	600.416	4.846	5	50	KJBA	
Cc1ccc(C(=O)N[C@H](Oc2cccc([N+](=O)[O-])c2)C(Br)(Br)Br)cc1	1232310	HNEXAIMZPAGMHI-OAHLLOKOSA-N	537.002	4.877	5	50	KJBA	
CN1CCCC[C@@H]1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21	13675390	ZUHIXXCLLBMBDW-MRXNPFEDSA-N	503.340	4.869	5	50	KJBA	in-vivo
O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3103697	CQIJPUMQXHUWLV-CQSZACIVSA-N	527.173	4.569	5	50	KJBA	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl	238899411	GHZYGODOLPWVJC-BYUXGGBUSA-N	642.111	4.525	5	50	KJBA	
CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@@+]2(CCCCCCCCCC[N@+]34CCC[C@H]3[C@H](COC(=O)[C@](O)(C(C)C)[C@@H](C)O)CC4)CCC[C@@H]12)[C@@H](C)O	252462847	WSYMCUAHCSDLSN-CBRLDFEMSA-N	711.038	4.728	5	50	KJBA	biogenic
C[C@@H](NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N[C@H](C)c3ccccc3)cc1[N+](=O)[O-])C2=O)c1ccccc1	150463687	ZRBBDRCYDUNCAA-QZTJIDSGSA-N	636.664	4.793	5	50	KJBA	
CC(C)c1noc2ncc(C(=O)[N+](C)(C(=O)c3cnc4onc(C(C)C)c4c3)C3CCC(CO)CC3)cc12	170620389	VNCOREXWGNJRRI-UHFFFAOYSA-N	520.610	4.984	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100485329	DQRJNNSKUKUSAM-OAHLLOKOSA-N	556.653	4.779	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NSc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	104142663	GVMGHXNXGLNLSO-CQSZACIVSA-N	526.811	4.791	5	50	KJBA	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(Cl)cc1	2874715	VMRJYNQJUYWPKN-UHFFFAOYSA-N	503.964	4.708	5	50	KJBA	
CCOC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)sc(C)c1C	245026729	NILNZZSEIZWHAH-YPAWHYETSA-N	521.551	4.501	5	50	KJBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	245253909	RPWCBMJGESQTFC-XSWYOSIISA-N	625.592	4.989	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccccc1	6227683	QADWXYFRSQJRHN-XPCGLTFESA-N	594.443	4.729	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8454038	KFJXZIRPWBQFQA-OIUASMPBSA-N	659.717	4.701	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150609026	QMXMCCKLWJXSQG-DTDQMKFYSA-N	665.728	4.967	5	50	KJBA	
COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c([N+](=O)[O-])c1	59595731	ICZVLWMCAAAMKN-UHFFFAOYSA-N	524.580	4.961	5	50	KJBA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104161685	XQDBSHSCKRFGQG-LJQANCHMSA-N	575.843	4.750	5	50	KJBA	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(=O)Nc2ccc(OCC)cc2)C1	2860798	PZLZLQYDAOZDCW-UHFFFAOYSA-N	528.543	4.667	5	50	KJBA	
CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCN(C)Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	150455653	MQRLCKHNDMTRNX-XIFFEERXSA-N	670.719	4.863	5	50	KJBA	
COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1	242167700	WYSMWHJGGRKECY-SFHVURJKSA-N	500.305	4.959	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2987415	MXHZGUDQKKRAIZ-LMSRTUJASA-N	575.668	4.997	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl	3107667	GXGAZZDVCYPSHO-OAHLLOKOSA-N	507.783	4.513	5	50	KJBA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239174437	QARBPNXGJOYPAN-SPYNFDBNSA-N	564.550	4.984	5	50	KJBA	
CCOC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Br)o2)c1	101658659	OATJWITYXAXARU-LDADJPATSA-N	528.315	4.537	5	50	KJBA	
CCOC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)sc2c1CCCC2	238924250	RKULNISVQLWWTA-WXFUMESZSA-N	547.589	4.763	5	50	KJBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC	227085874	TXOPZUAEOPGLDM-BXTSTYNKSA-N	555.543	4.825	5	50	KJBA	
Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12	53214756	BHJJWVDKNXABFS-UHFFFAOYSA-N	530.636	4.694	5	50	KJBA	in-vitro
CCOC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)sc2c1CCCC2	238950546	YOOHXOKNVQNNGU-WXFUMESZSA-N	547.589	4.763	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccc(I)cc1)C(Cl)(Cl)Cl	100694211	BBNIMRQOOISMJQ-HNNXBMFYSA-N	603.653	4.621	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1I	3137392	LQZOWNIANOWSKJ-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
CCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc(OCC)c1OCC	9973332	SOJXDVJXHCXTIA-UHFFFAOYSA-N	526.634	4.744	5	50	KJBA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1[N+](=O)[O-]	98047122	JNWPBAZTZPGDLP-RBXKPUFLSA-N	627.704	4.629	5	50	KJBA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c([N+](=O)[O-])c1	169617906	QICJCQWEUWRYLQ-QAQXJPMASA-N	508.530	4.929	5	50	KJBA	
CCn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1cccc([N+](=O)[O-])c1	29492466	GRUKQHYUIMQLPY-UHFFFAOYSA-N	542.665	4.899	5	50	KJBA	
O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)c1ccccc1[N+](=O)[O-]	2820036	VYDIYHAJOAVKBO-UHFFFAOYSA-N	546.517	4.840	5	50	KJBA	
CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	2865763	ACUGNLOFIISBTK-HXUWFJFHSA-N	501.333	4.824	5	50	KJBA	
O=C(N[C@H]1CCCc2ccc(Br)cc2C1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2325834545	NJYDPTFRZRVZLP-CUNXSJBXSA-N	611.518	4.792	5	50	KJBA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239235508	WCBVQLKHOIBRDE-ZSXCOUMHSA-N	592.604	4.777	5	50	KJBA	
O=C(N[C@H]1CCCN(C(=O)c2cc(CN3CCC[C@@H](n4cc(COc5ccccc5[N+](=O)[O-])nn4)C3)on2)C1)c1ccc2ccccc2c1	2325830297	FGHUIONPVBJRRB-LMSSTIIKSA-N	664.723	4.778	5	50	KJBA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	150398539	GQTMLAQIRBJCCQ-FABFSAKGSA-N	635.702	4.956	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)cc1	2920260	LEXLRDWBCJAQFH-LMSRTUJASA-N	543.601	4.583	5	50	KJBA	
CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccccc1[N+](=O)[O-]	100735068	ODDLBSKMYCBENK-UHFFFAOYSA-N	547.520	4.511	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	101128723	MFIVKZZNFTVOCE-AHNSQEAUSA-N	621.675	4.568	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239105222	IBFFTUIKNDZGRC-OXXFDUNKSA-N	564.550	4.984	5	50	KJBA	
Cc1cc([C@@H](C)n2cc(-c3cnn4c3CN(C(=O)c3cnc(-c5cccc([N+](=O)[O-])c5)[nH]3)CC4)nn2)ccc1Br	2325830221	CCZHFZAYOXSOSX-QGZVFWFLSA-N	602.453	4.776	5	50	KJBA	
O=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)c2)cc(C(=O)O)c1	2908742	OILMNFUYQAUFTL-UHFFFAOYSA-N	567.466	4.836	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150609024	QMXMCCKLWJXSQG-DFXMODJXSA-N	665.728	4.967	5	50	KJBA	
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl	3995599	OMHBPUNFVFNHJK-UHFFFAOYSA-P	537.576	4.639	5	50	KJBA	world
O=C(Nc1ccc(I)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1	1211424	MSSURKMQOAHLLP-SFQUDFHCSA-N	519.320	4.671	5	50	KJBA	
O=C(N[C@@H](Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(I)c1	100729411	VHFFVWLOCQDCJO-CQSZACIVSA-N	514.534	4.738	5	50	KJBA	
O=C(CNC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)NCc1cn(-c2c(F)cccc2Br)nn1	2325836067	BGKSIQXHJCRYLC-UHFFFAOYSA-N	603.792	4.569	5	50	KJBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl	1079298	DJRDLXCJVQDSBS-INIZCTEOSA-N	503.964	4.614	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	103597459	JXRCXEOLUBSJHI-SUAMDDGLSA-N	573.627	4.592	5	50	KJBA	
O=C(Nc1cc(C(=O)Nc2ccccc2C(=O)O)cc(C(=O)Nc2ccccc2C(=O)O)c1)c1ccc([N+](=O)[O-])cc1	3142802	AXRGITRCVOBNGH-UHFFFAOYSA-N	568.498	4.748	5	50	KJBA	
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1	9316947	SOCYVZDCBSTSHI-UHFFFAOYSA-N	523.033	4.909	5	50	KJBA	
O=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1057883	HRFHBFDUWPXOMU-UHFFFAOYSA-N	516.289	4.981	5	50	KJBA	
O=C(N[C@H]1CCCN(C(=O)c2cc(CN3CCC[C@H](n4cc(COc5ccccc5[N+](=O)[O-])nn4)C3)on2)C1)c1ccc2ccccc2c1	2325830300	FGHUIONPVBJRRB-YTMVLYRLSA-N	664.723	4.778	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1cccs1	6227713	SXRHGGONPNPWQE-FNUHDPNESA-N	556.021	4.681	5	50	KJBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br	227234507	KTGJPNGCODAZTE-YTFSRNRJSA-N	538.354	4.725	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1I	3137391	LQZOWNIANOWSKJ-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NSc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	104142668	GVMGHXNXGLNLSO-AWEZNQCLSA-N	526.811	4.791	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1Cl	2918621	YLLSRIKOZBRWOJ-IGSWSUAKSA-N	549.992	4.620	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1cccc(Br)c1)C(Cl)(Cl)Cl	3051807	DTHNVTSKJYDJPE-OAHLLOKOSA-N	556.653	4.779	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	4558609	PIAKILNRCYLDQL-HNNXBMFYSA-N	507.783	4.513	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2913206	RLTAQCZEVXKNMZ-CBYYHRJHSA-N	580.018	4.629	5	50	KJBA	
COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C	16346180	SYPVMYFDPMOXQD-UHFFFAOYSA-N	501.437	4.969	5	50	KJBA	
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1	59595736	HENBWZXEMWKEEL-UHFFFAOYSA-N	535.029	4.937	5	50	KJBA	
CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)C(Cl)(Cl)Cl)cc1	100683470	YDDGKHWEMRRNIC-KRWDZBQOSA-N	540.256	4.989	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	2997069	WBKIHBUSZFMZHU-RISWYLRJSA-N	575.668	4.997	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(Br)c1	100491422	LVJRGAOFXYLNAT-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1	8456162	NZFVRSKKIUPLAF-UHFFFAOYSA-N	500.529	4.925	5	50	KJBA	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2837855	FNLOWIFIMIMENO-UHFFFAOYSA-N	542.927	4.539	5	50	KJBA	
CCCC(=O)N(c1ccc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	102629047	GCRPMEMZQZBFEF-UHFFFAOYSA-N	618.646	4.547	5	50	KJBA	
Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@@H](C(C)(C)C)C5)o2)c(C)c1[N+](=O)[O-]	2779134	JQVMMSBHJORADH-MRXNPFEDSA-N	538.630	4.664	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2996928	LXOTZFLHLBNEML-CBYYHRJHSA-N	564.019	4.928	5	50	KJBA	
CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(OC)cc2)c([N+](=O)[O-])c1	100681943	MTFSDBRXSFRIAR-UHFFFAOYSA-N	535.582	4.893	5	50	KJBA	
Cc1ccc(C(=O)Nc2nc3ccc(NC(=O)c4nnn(-c5cccc([N+](=O)[O-])c5)c4C)cc3s2)s1	1875351598	BSACVTFSQYDURW-UHFFFAOYSA-N	519.568	4.968	5	50	KJBA	
COc1c(C)cc(Br)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	12858916	YPIPJEJRZZQVBV-UHFFFAOYSA-N	502.287	4.656	5	50	KJBA	
O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	33354983	XITGCIPGHFKDAW-OQAJDHLXSA-N	641.725	4.770	5	50	KJBA	
O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@@H]3O[C@@H](c4ccccc4)CC[C@H]3O[C@H]2OCc2ccccc2)c([N+](=O)[O-])c1	257347384	GIRHRWPWQOZPND-HPRPSTAPSA-N	521.526	4.506	5	50	KJBA	
CS(=O)(=O)CC[C@@H](C(=O)Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	2850739	FZLHKEOGTYUEQR-QFIPXVFZSA-N	593.397	4.699	5	50	KJBA	
COc1ccccc1-n1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccc(I)cc2c1=O	59738406	DDRANVCMXYKSEE-JXMROGBWSA-N	515.263	4.671	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl	100694050	WVCDEMSTLHYZNK-OAHLLOKOSA-N	603.653	4.621	5	50	KJBA	
O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c(C(=O)O)c2)cc1C(=O)O	150473250	JSYPQTMUUFPOAB-UHFFFAOYSA-N	630.522	4.601	5	50	KJBA	
O=C1[C@H]2[C@H]3C(=C(c4ccccc4)C[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]3[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	247296779	CRXYREGDEDKHDO-LFQOMDAQSA-N	616.586	4.704	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2075649	VIHWYVQLKZSPIB-VPHSIRQSSA-N	548.620	4.833	5	50	KJBA	
O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@@H]2[C@H]2C1=C(c1ccccc1)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	217387892	YFWYOSOEEHFARG-CNWJEGOHSA-N	616.586	4.704	5	50	KJBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(-c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	1621435	WOMWDUOWRCNMHK-UHFFFAOYSA-N	556.530	4.705	5	50	KJBA	
COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	2865748	DGOCIBSWOLNDCS-VWLOTQADSA-N	500.507	4.815	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8454039	KFJXZIRPWBQFQA-QQMBNGEASA-N	659.717	4.701	5	50	KJBA	
CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	59768630	GOEFNTJSYGDDSB-UHFFFAOYSA-N	523.402	4.733	5	50	KJBA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1	9891890	UKOHOAPLRSZHAI-UHFFFAOYSA-N	523.033	4.765	5	50	KJBA	
Cc1nn(-c2ccccc2)c(OC(=O)CCCc2ccccc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	1050282	PYMCCFIZGHLGSE-UHFFFAOYSA-N	505.552	4.850	5	50	KJBA	
Cc1ccc(C(=O)N[C@H](Nc2cccc([N+](=O)[O-])c2)C(Br)(Br)Br)cc1	2706747	ULPZUAOSPSIKBA-HNNXBMFYSA-N	536.018	4.910	5	50	KJBA	
O=C(Nc1ccc2c(c1)-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1S2(=O)=O)c1ccccc1[N+](=O)[O-]	2820031	CKLNXJGSWICBAF-UHFFFAOYSA-N	544.501	4.821	5	50	KJBA	
O=C(Nc1ccc(C(=O)NS(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])cc1)c1cccc(Br)c1	2325833002	XKPNLEBGHTUNBH-UHFFFAOYSA-N	601.204	4.630	5	50	KJBA	
Cc1ccc(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4ccc(C)cc4)cc2[N+](=O)[O-])C3=O)cc1	5344907	HONYXPWWLPJXPJ-UHFFFAOYSA-N	608.610	4.933	5	50	KJBA	
COc1cc(-c2cc(CCC(=O)Nc3ccccc3[N+](=O)[O-])n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)ccc1O	73354551	YCAYOHUUPHXTMH-UHFFFAOYSA-N	548.468	4.549	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2919666	WYNZAPUDSRRVEM-IGSWSUAKSA-N	549.992	4.620	5	50	KJBA	
CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc([N+](=O)[O-])cc1	100371847	PGYYFKYACKMQSK-UHFFFAOYSA-N	555.634	4.508	5	50	KJBA	
O=c1n(Cc2ccccc2Cl)c2cc(N3CCOCC3)c([N+](=O)[O-])cc2n1Cc1ccccc1Cl	8442989	VMQMCLSZKZRERY-UHFFFAOYSA-N	513.381	4.951	5	50	KJBA	
O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1	9891904	AFILEZBZLYBVJO-UHFFFAOYSA-N	521.533	4.516	5	50	KJBA	
CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]	59595973	KEWNBILPISSEHD-UHFFFAOYSA-N	568.055	4.736	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2916146	CTDROEJVRXENLT-PNZYDNNZSA-N	564.019	4.928	5	50	KJBA	
CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccc([N+](=O)[O-])cc1	97976922	CTXHICKESOHBFY-UHFFFAOYSA-N	547.520	4.511	5	50	KJBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1	239403148	RNUNEOADPJJHCW-LENYNDNJSA-N	524.529	4.564	5	50	KJBA	
COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@H]12	1772491358	DXTQQQQGVOEDMM-ULMKDOSESA-N	579.657	4.605	5	50	KJBA	
O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(-c2ccc(NC(=O)COc3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O	150473254	HDDYCILSDVCYIU-UHFFFAOYSA-N	630.522	4.601	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccccc1I)C(Cl)(Cl)Cl	101022381	BKECYHDSCFPUDH-HNNXBMFYSA-N	603.653	4.621	5	50	KJBA	
CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1	10059726	MSEXTNPCBRFHKU-UHFFFAOYSA-N	502.574	4.511	5	50	KJBA	
O=C(Nc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1)c1ccccc1	15685900	ZGUJDERWJVSXAU-UHFFFAOYSA-N	516.535	4.900	5	50	KJBA	
O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	59612401	DDLXFTRTOSMLJT-UHFFFAOYSA-N	565.007	4.985	5	50	KJBA	
O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Br)(Br)Br)c1ccccc1	1232307	PWBSPRIHFRWQGY-CQSZACIVSA-N	521.991	4.601	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2915826	IYPYDCTVQJVNGL-BIWBSIMWSA-N	590.057	4.939	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(I)c1	3051382	PSULLBUINZOTCS-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2917462	KUZNPAAQEBLHBP-CBYYHRJHSA-N	580.018	4.629	5	50	KJBA	
COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)cc1[N+](=O)[O-]	59587394	CBOBHOWWDZFRAL-UHFFFAOYSA-N	584.566	4.802	5	50	KJBA	
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)sc2c1CCCC2	169690228	NOPYBGDZQFYFSS-KMDXXIMOSA-N	547.589	4.681	5	50	KJBA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc5c(c4)OCO5)CCC[C@@H]3[C@@H]2c2ccc3c(c2)OCO3)n1	8455402	BVADIOQNARLZOG-OEQPYECZSA-N	543.536	4.705	5	50	KJBA	
COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@H]12	1772491357	DXTQQQQGVOEDMM-MSGDCBIXSA-N	579.657	4.605	5	50	KJBA	
O=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	2864371	DMJRCDOMNUSISL-UHFFFAOYSA-N	551.598	4.759	5	50	KJBA	
Cc1ccc(-n2c(/C=C/c3ccccn3)nc3ccc(I)cc3c2=O)c([N+](=O)[O-])c1	16362113	OAZWZBOKJNVKAM-JXMROGBWSA-N	510.291	4.772	5	50	KJBA	
O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	16383880	BIGIDKJCTCGZKY-UHFFFAOYSA-N	519.627	4.861	5	50	KJBA	
COc1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccc(I)cc3c2=O)c1	59776087	QKIQMWBBAVHKTB-RMKNXTFCSA-N	515.263	4.671	5	50	KJBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C	59596408	BQANDGPBXBDBMU-GFCCVEGCSA-N	523.402	4.560	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239105223	IBFFTUIKNDZGRC-QWQRAZBHSA-N	564.550	4.984	5	50	KJBA	
O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	59627095	BPJSQCXKAXMPOT-UHFFFAOYSA-N	565.007	4.985	5	50	KJBA	
O=c1c2ccc3c(=O)n(-c4ccccc4)c(=O)c4c(Nc5ccccc5)cc(c(=O)n1-c1ccccc1)c2c34	2025012	XJAVGUDUSJPHPZ-UHFFFAOYSA-N	509.521	4.788	5	50	KJBA	
CCOC(=O)c1c(C(=O)OCC)c2cc(-c3cccc(C)c3)ncn2c1C(=O)c1ccc([N+](=O)[O-])cc1	25580635	UODONLVYWIEXLQ-UHFFFAOYSA-N	501.495	4.802	5	50	KJBA	
COc1cc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)c1ccco1	3612318	GVHUCTFTDPIYGZ-UHFFFAOYSA-N	506.496	4.836	5	50	KJBA	
Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)CC3)ccc2[N+](=O)[O-])n1	12446065	HXIKZIHAWLCHBM-QGZVFWFLSA-N	518.401	4.820	5	50	KJBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br	20508262	XOCKBIRBRXQEDB-UHFFFAOYSA-N	506.165	4.710	5	50	KJBA	
CCOc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3cc(Br)c(O)c(OCC)c3)C2=O)c1	227242525	HOOJZYRVUJCISB-SONWIMMPSA-N	598.406	4.911	5	50	KJBA	
CCOc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4cc(Br)c(O)c(OCC)c4)[C@H]3C2=O)c1	245246080	HOOJZYRVUJCISB-GIFXNVAJSA-N	598.406	4.911	5	50	KJBA	
Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccccc2I)cc1	106694543	LZVLENRULNFJCJ-LDADJPATSA-N	517.279	4.510	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	22184938	NJXXFTULNCYVJA-UHFFFAOYSA-N	505.552	4.899	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	2110265	JDDOVRRLPJMCPB-CBYYHRJHSA-N	580.018	4.532	5	50	KJBA	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)c3sc(=O)[nH]c3S[C@H]12	238899418	GHZYGODOLPWVJC-UREAWDOOSA-N	642.111	4.525	5	50	KJBA	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc([N+](=O)[O-])cc2N(C(=O)c2ccc(OC)cc2)C1(C)C	150422318	FCQRWYQZHCBWPU-UHFFFAOYSA-N	728.779	4.834	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2915034	JWUQYBBBAADVRL-BIWBSIMWSA-N	590.057	4.939	5	50	KJBA	
CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)c3)nn12	59617165	PPEOECGYZMICCI-UHFFFAOYSA-N	550.670	4.749	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2916148	CTDROEJVRXENLT-CBYYHRJHSA-N	564.019	4.928	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	59630797	DNPZRHVKQGGQKU-UHFFFAOYSA-N	533.990	4.716	5	50	KJBA	
CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1[N+](=O)[O-]	2859739	UHYZVQWDNKYHLI-UHFFFAOYSA-N	514.991	4.923	5	50	KJBA	
O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	100230933	MOXKGYOPMYGQGF-NPJKBUODSA-N	611.559	4.785	5	50	KJBA	
O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)c([N+](=O)[O-])c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	105337773	GDURRUCXWJRYCA-QYOFDKIESA-N	508.931	4.685	5	50	KJBA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1	150591722	LRJVZMHOPCEBRH-DJPQNNMESA-N	665.728	4.965	5	50	KJBA	
CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@+]2(CCCCCCCCCC[N@@+]34CCC[C@H]3[C@H](COC(=O)[C@](O)(C(C)C)[C@@H](C)O)CC4)CCC[C@@H]12)[C@@H](C)O	252462848	WSYMCUAHCSDLSN-QJCIFGRXSA-N	711.038	4.728	5	50	KJBA	biogenic
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1	150398818	LRJVZMHOPCEBRH-PEPUGYCWSA-N	665.728	4.965	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl	100482797	NZAQFIQSOIULES-HNNXBMFYSA-N	556.653	4.779	5	50	KJBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1c(Br)cc(Br)cc1Br	1776002174	AEYFCHGPYSYYOJ-UHFFFAOYSA-N	515.961	4.650	5	50	KJBA	
O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)Nc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)cc2)c1	2325838543	SBLQHBHQLOIGGP-UHFFFAOYSA-N	609.249	4.861	5	50	KJBA	
O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150391315	VZCCDMXYHYDOFB-UHFFFAOYSA-N	638.479	4.591	5	50	KJBA	
Cc1ccc(NC(=O)C(=O)CC(=O)c2sc(Nc3nnc(-c4ccccc4S)o3)nc2C)c([N+](=O)[O-])c1	100721950	NEODKLRKLQHREE-UHFFFAOYSA-N	538.567	4.531	5	50	KJBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(I)c(I)c(I)c1	150581203	MNZLHIUEDZUWJQ-UHFFFAOYSA-N	619.922	4.661	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1	2912438	QSGGABJXLKYZRW-YMSBRDKKSA-N	549.992	4.620	5	50	KJBA	
O=C(OCc1nc(-c2ccccc2)oc1COC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	3090739	ZOIPPADDLHWFAK-UHFFFAOYSA-N	503.423	4.872	5	50	KJBA	
Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1	245245595	DVCZDRCEAYRFBE-OZNIXHKMSA-N	585.594	4.722	5	50	KJBA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1	150591727	LRJVZMHOPCEBRH-PQNXSAFSSA-N	665.728	4.965	5	50	KJBA	
O=C(CSc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1)Nc1cccc([N+](=O)[O-])c1	169683529	FMGNMNIJEAHJMR-UHFFFAOYSA-N	711.720	4.789	5	50	KJBA	
O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3ccc4ccccc4c23)CC1)c1ccc(F)cc1	242273510	YDGIPJWXSSKJKE-UHFFFAOYSA-N	504.509	4.888	5	50	KJBA	
C[C@H](c1ccc(Br)cc1F)n1cc(CC2CN(C(=O)c3ccc(-n4nnc5ccccc54)c([N+](=O)[O-])c3)C2)nn1	2325830948	VTEFWYVHVAOGBI-MRXNPFEDSA-N	605.428	4.746	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150649463	DTRUPBHLYAJUIY-PSAPEEBNSA-N	651.701	4.576	5	50	KJBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1	1820328	PSSOPPPPRUZPPS-MUUNZHRXSA-N	531.634	4.853	5	50	KJBA	
Cn1c(=O)n(C)c2cc(C(=O)O[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3Br)c3ccccc3)c(Br)cc21	2325834706	SGVYTQCKUNBYAZ-OAQYLSRUSA-N	618.238	4.847	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccs1	6489094	BOKNXPUGJJKRQB-PZDOZLBDSA-N	556.021	4.681	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1Br	100300859	MVIFMILRJZNICE-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
COc1ccc(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100666664	RONYPYJXKXSVEU-HNNXBMFYSA-N	544.560	4.746	5	50	KJBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(Br)c2)c([N+](=O)[O-])cc1OC	100523530	QFDKFPCCVOFDBT-YBFXNURJSA-N	526.343	4.784	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1	100592476	WDJUCQUVIMWAFO-RISWYLRJSA-N	543.601	4.583	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1Cl	2062206	NFHRDPQACHMXGN-PNZYDNNZSA-N	580.018	4.629	5	50	KJBA	
CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	227245083	LEZXTALPEUKNBI-QZNHQXDQSA-N	572.343	4.652	5	50	KJBA	
O=C(N[C@H](Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(I)c1	100729406	VHFFVWLOCQDCJO-AWEZNQCLSA-N	514.534	4.738	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccs1	6489088	BOKNXPUGJJKRQB-FNUHDPNESA-N	556.021	4.681	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(C)cc1	103595567	VBIORWILHCIVFE-ASZNLBCTSA-N	569.639	4.594	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2996926	LXOTZFLHLBNEML-PNZYDNNZSA-N	564.019	4.928	5	50	KJBA	
O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CCn2ncc(-c3cn([C@@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)c2C1	2325843473	GLSQHVVKBYXUSF-HHHXNRCGSA-N	685.489	4.811	5	50	KJBA	
CCOC(=O)C(Cc1c2ccccc2c(CC(C(=O)OCC)C(=O)OCC)c2ccccc12)C(=O)OCC	25694229	FDBDMQTVWTVTRO-UHFFFAOYSA-N	522.594	4.563	5	50	KJBA	
O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Nc2ccc(F)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1	2325834709	SIRANFJVNAIFMB-UHFFFAOYSA-N	609.249	4.861	5	50	KJBA	
O=C(c1c(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)nn2c1CCC2)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1	2325830033	YRJXHMHOCWCPKV-UHFFFAOYSA-N	662.751	4.520	5	50	KJBA	
O=[N+]([O-])c1ccc(OCC=C2Oc3c(Br)cc(Br)cc3[C@H]2N2CCOCC2)cc1	2049286352	BJELSWMPBQCRNC-LJQANCHMSA-N	526.181	4.848	5	50	KJBA	
COc1ccc(C2=NN(CN3C(=O)C(=O)c4cc(Br)ccc43)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1	8425677	DMEMGPNEXYNMTC-HSZRJFAPSA-N	535.354	4.704	5	50	KJBA	
O=C(O)CCC12ON(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(CCC(=O)O)(c3ccccc31)c1ccccc12	45028219	IGXYVYDHRNQRAA-UHFFFAOYSA-N	517.494	4.604	5	50	KJBA	
O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(I)c1	59819390	LTRPLVPWSIIMPZ-CQSZACIVSA-N	514.534	4.738	5	50	KJBA	
COc1cc2ccc3c(CCN(C)C(=O)COc4ccc5c(c4)OCO5)cc(OC)c(OC)c3c2cc1OC	263586596	WASOIQCFHNFNQK-UHFFFAOYSA-N	533.577	4.836	5	50	KJBA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2683592	ZASYSDFDGZVLSH-LWUPDDLQSA-N	561.641	4.688	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C)cc1	2920255	LEXLRDWBCJAQFH-RISWYLRJSA-N	543.601	4.583	5	50	KJBA	
O=[N+]([O-])c1ccc(/C=c2\sc3scc(-c4ccc([N+](=O)[O-])cc4)[n+]3\c2=C\c2ccc([N+](=O)[O-])cc2)cc1	104161651	RHDGHPYQYKZPBW-WAABYBJHSA-N	531.551	4.598	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C=Cc3ccccc3[C@@H]21	245313076	ZNOMBJXCCMRLER-FQUZAXHOSA-N	578.503	4.776	5	50	KJBA	
O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(Cc2ccc(NC(=O)COc3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O	150386164	JLXRXKMZSSZTRH-UHFFFAOYSA-N	644.549	4.525	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]	836801	NETHZKVUMYWGTC-HNNXBMFYSA-N	512.202	4.670	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccccc1Cl	2915426	LHBLUBRDWBMJEB-BIWBSIMWSA-N	590.057	4.939	5	50	KJBA	
CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1	12855097	GSXPBVHALDPEIP-UHFFFAOYSA-N	514.026	4.940	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	59736046	HWSGYOBDCMALNH-UNDLXJOSSA-N	613.692	4.993	5	50	KJBA	
CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2	229967828	RKULNISVQLWWTA-RBZQAINGSA-N	547.589	4.763	5	50	KJBA	
CNC(=O)Nc1ccc(Br)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)c1	1875350960	GMQHAFMGVXXMHK-UHFFFAOYSA-N	576.429	4.779	5	50	KJBA	
O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CCn2ncc(-c3cn([C@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)c2C1	2325843474	GLSQHVVKBYXUSF-MHZLTWQESA-N	685.489	4.811	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1OC	6227531	PUCRJVUFOFBFRV-ZDGAQAAHSA-N	580.018	4.629	5	50	KJBA	
COc1cc(OC)cc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)c2ccc(Br)o2)c1	225496659	NBHPSRSOMXCKQN-LJQANCHMSA-N	500.305	4.959	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1cccs1	6227523	ZKHFELVKFASBJM-FNUHDPNESA-N	556.021	4.681	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1Cl	2918616	YLLSRIKOZBRWOJ-YMSBRDKKSA-N	549.992	4.620	5	50	KJBA	
COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1OC	1077200	BZNFWNJBQHXZEJ-KRWDZBQOSA-N	500.305	4.959	5	50	KJBA	
CCOc1cccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)c(O)c(OC)c4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1	229894366	AUDIYBOVBGUIKF-WMTXJRDZSA-N	584.379	4.521	5	50	KJBA	
CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	227246936	DIGVXCALHFPCKR-QZNHQXDQSA-N	572.343	4.652	5	50	KJBA	
Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@H](C(C)(C)C)C5)o2)c(C)c1[N+](=O)[O-]	2779133	JQVMMSBHJORADH-INIZCTEOSA-N	538.630	4.664	5	50	KJBA	
CCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1S(=O)(=O)Nc1ccccc1OC	150408364	OZQVAAKXSKGBAJ-UHFFFAOYSA-N	659.787	4.598	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]	836802	NETHZKVUMYWGTC-OAHLLOKOSA-N	512.202	4.670	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	9058580	FLOCSEZBCFBOCU-UHFFFAOYSA-N	505.552	4.899	5	50	KJBA	
O=[N+]([O-])c1ccc(N[C@@H]2[C@H](OCc3ccccc3)O[C@@H]3CC[C@@H](c4ccccc4)O[C@H]3[C@@H]2O)c([N+](=O)[O-])c1	257347385	GIRHRWPWQOZPND-SBMMCKKCSA-N	521.526	4.506	5	50	KJBA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	150639529	GQTMLAQIRBJCCQ-PSAPEEBNSA-N	635.702	4.956	5	50	KJBA	
O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	16392379	WUFDQZBTYZLKIG-UHFFFAOYSA-N	518.371	4.930	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	59736041	HWSGYOBDCMALNH-JLKMOJGBSA-N	613.692	4.993	5	50	KJBA	
O=C(O)[C@H]1[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	100445403	DYUITWDZHBKQOC-VAXLJCBTSA-N	508.956	4.696	5	50	KJBA	
CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc(C)c3O)nc2c1	59608607	VHLKCILGEGNNHY-UHFFFAOYSA-N	561.620	4.943	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	59857821	YULMWEMOUCMRJJ-HNNXBMFYSA-N	556.653	4.779	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	100591814	HIUZTMXPNJIWJH-CBYYHRJHSA-N	564.019	4.928	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1ccccc1OC	103601611	GQGHIBYTBXFDRY-ZDGAQAAHSA-N	580.018	4.629	5	50	KJBA	
COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1	242167699	WYSMWHJGGRKECY-GOSISDBHSA-N	500.305	4.959	5	50	KJBA	
COC(=O)[C@H](Cc1cn(-c2cccc(Br)c2)nn1)NC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1	2325830721	PCUNPTQNTIJGEH-NRFANRHFSA-N	600.426	4.742	5	50	KJBA	
Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2I)cc1	107001918	BBQIBQXEGJPGEO-KGENOOAVSA-N	527.318	4.917	5	50	KJBA	
O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	1143483	ONSXDFBHZNSZRJ-UHFFFAOYSA-N	520.489	4.837	5	50	KJBA	
COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	2851117	IYEGCCPQJWRYTM-IBGZPJMESA-N	505.508	4.619	5	50	KJBA	
O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(O)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1	137883069	HXYCEHUCXGWJSZ-PCCBWWKXSA-N	500.294	4.658	5	50	KJBA	
CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br	12284763	ODGDGXKOXKVGJW-UHFFFAOYSA-N	513.366	4.585	5	50	KJBA	
Cn1c(=O)n(C)c2cc(C(=O)O[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3Br)c3ccccc3)c(Br)cc21	2325834705	SGVYTQCKUNBYAZ-NRFANRHFSA-N	618.238	4.847	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	103598419	XBKWQDHNFVOXBC-LMSRTUJASA-N	591.667	4.697	5	50	KJBA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccc(Br)cc2)N[C@@H](c2ccc(Br)cc2)[C@H]1[N+](=O)[O-]	239309736	HUTRAJQDESQABB-WNRNVDISSA-N	513.186	4.914	5	50	KJBA	
CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)nn12	2874480	RKZBHLHOXBUULK-UHFFFAOYSA-N	519.568	4.710	5	50	KJBA	
OCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCO)c4)c4ccc([nH]4)c(-c4ccc[n+](CCO)c4)c4nc(c(-c5ccc[n+](CCO)c5)c5ccc2[nH]5)C=C4)C=C3)c1	150390180	WEVXNUMODRUGNX-UHFFFAOYSA-N	798.948	4.443	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	150389453	ULDZYSGIYXBFAU-HJUDQDPUSA-N	654.495	4.746	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2997292	SVSITMNRKJTFKF-LMSRTUJASA-N	575.668	4.997	5	50	KJBA	
O=[N+]([O-])c1ccc(OCC=C2Oc3c(Br)cc(Br)cc3[C@@H]2N2CCOCC2)cc1	2049286351	BJELSWMPBQCRNC-IBGZPJMESA-N	526.181	4.848	5	50	KJBA	
Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c1C(=O)OC(C)C	2755543	SYLOWAAFUUYYLW-UHFFFAOYSA-N	514.560	4.592	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc(Br)cc1	3108298	ABUHNMBAALWVTI-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)ccc1OC(C)=O	150398828	RYKVULSRZBFGTI-IPAKXIGBSA-N	631.663	4.537	5	50	KJBA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)ccc1OC(C)=O	150398831	RYKVULSRZBFGTI-FHQMNNMHSA-N	631.663	4.537	5	50	KJBA	
O=C(N[C@H]1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccc3c(c2)CCCO3)C1)c1cncc(-n2cc(COc3ccc([N+](=O)[O-])cc3)nn2)c1	2325830589	MQUNTQNNPKMBQN-DZLLRAINSA-N	659.703	4.889	5	50	KJBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1CCc2[nH]c3c(Br)cccc3c2C1	888105621	VEKMGOKRBQYCTC-GYXWTHHMSA-N	614.500	4.750	5	50	KJBA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1[N+](=O)[O-]	98047121	JNWPBAZTZPGDLP-STEKTNRRSA-N	627.704	4.629	5	50	KJBA	
CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)C(Cl)(Cl)Cl)cc1	100683466	YDDGKHWEMRRNIC-QGZVFWFLSA-N	540.256	4.989	5	50	KJBA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239235505	WCBVQLKHOIBRDE-LBVBXZDTSA-N	592.604	4.777	5	50	KJBA	
COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]23c2ccccc2)cc1	245242294	YRHBIPLZZXSQFR-FEVNIDIWSA-N	521.529	4.976	5	50	KJBA	
COC(=O)c1sc(NC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)c(C(=O)OC)c1C	2811457	WBGKACJHMCHWCM-UHFFFAOYSA-N	563.470	4.519	5	50	KJBA	
O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1	11565558	YTOOCKDBVMRKIM-UHFFFAOYSA-N	502.504	4.850	5	50	KJBA	
Cc1nn(Cc2ccc([C@@H]3NC(=O)c4sc5nc(C(F)(F)F)cc(C)c5c4N3)o2)c(C)c1[N+](=O)[O-]	13958121	OAFAIUNEYQLSFJ-SFHVURJKSA-N	506.466	4.840	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2987390	FBCHAAGFMXESJN-LMSRTUJASA-N	591.667	4.697	5	50	KJBA	
CCOC(=O)c1c(C(=O)OCC)c2cc(-c3cccc(OC)c3)ncn2c1C(=O)c1cccc([N+](=O)[O-])c1	25560417	UFNVINFOXJYBKO-UHFFFAOYSA-N	517.494	4.503	5	50	KJBA	
CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	59612027	RXJCBWXIKSHBDM-UHFFFAOYSA-N	523.402	4.733	5	50	KJBA	
COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c([N+](=O)[O-])c1	16215639	RROAHNBITWIHHX-UHFFFAOYSA-N	508.581	4.584	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1Cl	100641599	MIOSMIXKGLLBLP-XPCGLTFESA-N	549.992	4.620	5	50	KJBA	
CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCOC(=O)c3ccc(NC(C)=O)cc3)C2c2cccc([N+](=O)[O-])c2)cc1	150502479	MKDAOBJQZJZLJE-UHFFFAOYSA-N	728.711	4.547	5	50	KJBA	
O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(I)c1	59819389	LTRPLVPWSIIMPZ-AWEZNQCLSA-N	514.534	4.738	5	50	KJBA	
Cc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCC(N2CCN(C(=O)C3CC(c4ccc(OC(F)(F)F)cc4)C3)CC2=O)CC1	2325831202	BBBUUEYZABBIPP-UHFFFAOYSA-N	602.610	4.579	5	50	KJBA	
C[C@H](NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc1[N+](=O)[O-])C2=O)c1ccccc1	150463681	ZRBBDRCYDUNCAA-ROUUACIJSA-N	636.664	4.793	5	50	KJBA	
CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCOc3ccc(NC(C)=O)cc3)C2c2cccc([N+](=O)[O-])c2)cc1	150508665	HBZSLZJQBAKAHV-UHFFFAOYSA-N	672.691	4.991	5	50	KJBA	
CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C	229967816	ULOLGBZDOHNAAX-BHDDXSALSA-N	521.551	4.501	5	50	KJBA	
O=c1c2cc(I)ccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc([N+](=O)[O-])c1	100826866	OFELOFBUEMTLHK-WEVVVXLNSA-N	539.285	4.798	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1I	101022378	NMSQEWXPBZRTKD-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
O=C(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br	2325833937	XGQUBYVZDFAAJL-UHFFFAOYSA-N	611.268	4.561	5	50	KJBA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1	9359358	SMIGODOUHLLGEG-UHFFFAOYSA-N	523.033	4.765	5	50	KJBA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2cccc(Br)c2)N[C@@H](c2cccc(Br)c2)[C@H]1[N+](=O)[O-]	239412597	SYQOCZQEGKASDM-WNRNVDISSA-N	513.186	4.914	5	50	KJBA	
COc1cc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1Cl	1847828	CEQLONVWCIDQSO-UHFFFAOYSA-N	514.947	4.645	5	50	KJBA	
Cc1c(C(c2cc([N+](=O)[O-])cc(Br)c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	100052547	OTGOZGTYCSISQZ-UHFFFAOYSA-N	604.461	4.839	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1I	100912039	MWPOFAXNPBWJKT-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCc2ccccc2)cc1	1818860	VDAHEUCVYPDMHE-LGUFXXKBSA-N	511.534	4.993	5	50	KJBA	
O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1	59596468	LRYANXJUHJDFOY-UHFFFAOYSA-N	535.029	4.937	5	50	KJBA	
O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1	3622256	OBCOOAFYIVXDKA-UHFFFAOYSA-N	520.791	4.621	5	50	KJBA	
O=C(N[C@H](Oc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c1ccccc1	3142307	PVBNXSUTRQAKGN-CQSZACIVSA-N	522.975	4.568	5	50	KJBA	
CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1	169683646	VNLPZKZCURRZBM-UHFFFAOYSA-N	688.609	4.762	5	50	KJBA	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)c3sc(=O)[nH]c3S[C@@H]12	238899416	GHZYGODOLPWVJC-SEXOSGGDSA-N	642.111	4.525	5	50	KJBA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	150398537	GQTMLAQIRBJCCQ-CTHKJOMYSA-N	635.702	4.956	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1Br	100300861	MVIFMILRJZNICE-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
Cc1ccc(C(=O)N[C@@H](Oc2cccc([N+](=O)[O-])c2)C(Br)(Br)Br)cc1	1232311	HNEXAIMZPAGMHI-HNNXBMFYSA-N	537.002	4.877	5	50	KJBA	
C[C@H]1CN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C[C@@H](C)N1Cc1cn(-c2cccc(Br)c2F)nn1	2325831431	HJDUYQGGBQRUNI-IYBDPMFKSA-N	600.474	4.936	5	50	KJBA	
Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5ccco5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1	59602901	BBFQICZSCMADEN-UHFFFAOYSA-N	535.560	4.825	5	50	KJBA	
CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c-2cc1C	68568894	ZTFBWHOIQNNLGY-MEFGMAGPSA-N	530.624	4.667	5	50	KJBA	
COc1ccc(NC(=O)c2cc(I)cc(I)c2I)c([N+](=O)[O-])c1	150484889	VIXJOGXPNUAWSE-UHFFFAOYSA-N	649.948	4.670	5	50	KJBA	
COc1cc(CCNC(=O)Cc2c(-c3ccccc3)oc3cc4c(cc23)OCO4)c([N+](=O)[O-])cc1OC	2049513347	CNXXJRCSTNJAEL-UHFFFAOYSA-N	504.495	4.655	5	50	KJBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1CCCC[C@@H]1c1nc2ccccc2[nH]1	888105613	KFSQGVWRXUTALX-ZCWZLAOKSA-N	564.646	4.551	5	50	KJBA	
COc1cc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc(OC)c1OC	1184647	WFBLCPSGSRUPHG-UHFFFAOYSA-N	506.540	4.843	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150398796	DTRUPBHLYAJUIY-FABFSAKGSA-N	651.701	4.576	5	50	KJBA	
Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1	229943625	FIXGWXNWRWCBJM-UPRLRBBYSA-N	585.594	4.722	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1218857	MIYRVSJPZYLWGW-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
O=C(Oc1ccccc1N(C(=O)c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	9445109	MSKKLDXYBBPRML-UHFFFAOYSA-N	502.504	4.850	5	50	KJBA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	150639531	GQTMLAQIRBJCCQ-OXDPQRGISA-N	635.702	4.956	5	50	KJBA	
O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(Br)c2)C(=O)N1c1ccc([N+](=O)[O-])cc1	137884816	YCWQKBYHWRTJHQ-PCCBWWKXSA-N	512.291	4.548	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	2987388	FBCHAAGFMXESJN-RISWYLRJSA-N	591.667	4.697	5	50	KJBA	
CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	16276411	UIWUOPKSRCJKIE-JOCHJYFZSA-N	510.620	4.681	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	103602718	MFCQWWGUZPDHDY-IGSWSUAKSA-N	594.443	4.729	5	50	KJBA	
C[C@@H]1C(OP(=O)(Oc2ccccc2)Oc2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@H](C)O)[C@H]12	204985598	STULDTCHQXVRIX-CWGXUGAXSA-N	594.513	4.990	5	50	KJBA	
CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(=O)OCC)CC2)sc2c1CCCC2	8855072	FWYMCUUVYALZOD-UHFFFAOYSA-N	529.615	4.744	5	50	KJBA	
O=C(O)[C@@H]1[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	100445399	DYUITWDZHBKQOC-QYOFDKIESA-N	508.956	4.696	5	50	KJBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2ccc(Br)c3cccnc23)c1	1050268	KMOFDUDUIHLIJT-UHFFFAOYSA-N	527.356	4.959	5	50	KJBA	
CCOC(=O)C(=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1)C(=O)OCC	22064555	XKOFLPGLIZJRQN-UHFFFAOYSA-N	522.348	4.845	5	50	KJBA	
O=C1[C@H]2[C@H]3C(=C(c4ccccc4)C[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]3[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	239433637	YFWYOSOEEHFARG-LFQOMDAQSA-N	616.586	4.704	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	2987194	MSFRZACJETWNND-YMSBRDKKSA-N	549.992	4.620	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1	2987327	WDJUCQUVIMWAFO-LMSRTUJASA-N	543.601	4.583	5	50	KJBA	
COC(=O)c1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Br)c1	105413861	PGGBFQXGVORGNR-FYJGNVAPSA-N	524.327	4.554	5	50	KJBA	
O=C(N[C@@H]1CCCN(C(=O)c2cc(CN3CCC[C@H](n4cc(COc5ccccc5[N+](=O)[O-])nn4)C3)on2)C1)c1ccc2ccccc2c1	2325830298	FGHUIONPVBJRRB-PXJZQJOASA-N	664.723	4.778	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	150416470	SSPMQENRMRGTFV-QARYAGPDSA-N	654.495	4.746	5	50	KJBA	
CC(C)[C@@](O)(C(=O)OC[C@H]1C[C@H]2CCC[N@+]2(CCCCCCCCCC[N@+]23CCC[C@H]2C[C@@H](COC(=O)[C@@](O)(C(C)C)[C@H](C)O)C3)C1)[C@@H](C)O	252441483	YCHPYIQSEVDGNL-RIYGLTBTSA-N	711.038	4.728	5	50	KJBA	
CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4cc(Br)c(O)c(OCC)c4)[C@H]3C2=O)cc1	245246055	GTUXVSNIMFGURM-GIFXNVAJSA-N	598.406	4.911	5	50	KJBA	
O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@@H]3O[C@H](c4ccccc4)CC[C@H]3O[C@H]2OCc2ccccc2)c([N+](=O)[O-])c1	257347386	GIRHRWPWQOZPND-VZWWNPRPSA-N	521.526	4.506	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(I)c1	3051384	PSULLBUINZOTCS-AWEZNQCLSA-N	573.627	4.612	5	50	KJBA	
Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C1=O	229897106	CSMNRWJAVWAZLV-UPRLRBBYSA-N	585.594	4.722	5	50	KJBA	
O=c1/c(=C/c2cc(I)c(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	150411402	JIURSMXRPSUOMS-MFUBYVTQSA-N	625.419	4.676	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccccc1Cl	2915431	LHBLUBRDWBMJEB-ZGOFBEGVSA-N	590.057	4.939	5	50	KJBA	
C[C@H](C(=O)Nc1ccc(F)c(-c2cn([C@@H]3CCc4c3cccc4[N+](=O)[O-])nn2)c1)N1C(=O)c2ccc(Br)cc2C1=O	2325831872	SBSAVNMTSXGJTR-JBEBIEQOSA-N	619.407	4.914	5	50	KJBA	
CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1	227233830	JXJTWXJZSZYYJA-YTFSRNRJSA-N	522.355	4.971	5	50	KJBA	
CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OCC)c2C)cc1	4150514	KMBKQBQVFRCXAA-UHFFFAOYSA-N	525.539	4.823	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(C)cc1	2920767	GKCARXXLIFNCEF-ASZNLBCTSA-N	569.639	4.594	5	50	KJBA	
O=C(NCCc1ccccc1)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)NCCc1ccccc1)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	169683504	ZJJKZXRHDNZQLM-UHFFFAOYSA-N	786.678	4.732	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(C)cc1	2916568	OQOQATBYGKZQAU-RISWYLRJSA-N	543.601	4.583	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccc(I)cc1)C(Cl)(Cl)Cl	100694214	BBNIMRQOOISMJQ-OAHLLOKOSA-N	603.653	4.621	5	50	KJBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12)N1CCCC[C@H]1c1nc2ccccc2[nH]1	827939568	KFSQGVWRXUTALX-CADCMBDDSA-N	564.646	4.551	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2919661	WYNZAPUDSRRVEM-YMSBRDKKSA-N	549.992	4.620	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC	6227731	RYHDIEALOIFWQB-ZDGAQAAHSA-N	580.018	4.629	5	50	KJBA	
COc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c([N+](=O)[O-])c1	29747547	STKDEYXVBMDKAN-UHFFFAOYSA-N	520.548	4.745	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1Cl	100641595	MIOSMIXKGLLBLP-MGSPXPDISA-N	549.992	4.620	5	50	KJBA	
O=C(CSc1nc2ccc(I)cc2c2nc(=O)c(-c3ccc(F)cc3)nn12)N1CCN(c2ccccc2F)CC1	150664075	CRAQPXOICQSEAG-UHFFFAOYSA-N	670.483	4.628	5	50	KJBA	
O=c1/c(=C/c2cc(I)c(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	150411396	JIURSMXRPSUOMS-RWTNITNYSA-N	625.419	4.676	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	100593072	REANZZSSFUCINS-LMSRTUJASA-N	575.668	4.997	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1cccc(Br)c1)C(Cl)(Cl)Cl	3051806	DTHNVTSKJYDJPE-HNNXBMFYSA-N	556.653	4.779	5	50	KJBA	
O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)O)c2)cc1C(=O)O)c1ccc([N+](=O)[O-])cc1	2924846	ZWGBVAWFBVFWKP-UHFFFAOYSA-N	584.497	4.995	5	50	KJBA	
Cc1nn(-c2cc(N3CCN(C(=O)CC45CC6CC(CC(C6)C4)C5)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	4125143	RTKITESXVPSQKC-UHFFFAOYSA-N	541.652	4.857	5	50	KJBA	
C[C@]1(c2ccc(F)c(F)c2)C[C@H]1C(=O)N1CC(NC(=O)COc2ccccc2[N+](=O)[O-])(c2ccc(Br)cc2)C1	2325830736	PSTTUBKBLYKBRZ-CCLHPLFOSA-N	600.416	4.846	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1	2920772	GKCARXXLIFNCEF-YNMQQHPQSA-N	569.639	4.594	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100485326	DQRJNNSKUKUSAM-HNNXBMFYSA-N	556.653	4.779	5	50	KJBA	
COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(I)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	150409465	AAQYPDGCCIQPHX-NFYDWNOTSA-N	667.481	4.554	5	50	KJBA	
COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1	59626751	FOHKQYXELHXDNA-UHFFFAOYSA-N	524.477	4.827	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	2683590	ZASYSDFDGZVLSH-GJFKPFFXSA-N	561.641	4.688	5	50	KJBA	
CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC	137826674	RXTZBZXMDAUWOR-JIMJEQGWSA-N	517.538	4.833	5	50	KJBA	
O=C(COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	855833	VQISXRVFQAXTGQ-UHFFFAOYSA-N	516.289	4.981	5	50	KJBA	
O=C(N[C@@H](Nc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c1ccccc1	100298627	REIAGQPEVPXOFV-CQSZACIVSA-N	521.991	4.601	5	50	KJBA	
CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1	16346132	AEIUOGYFCPTCJY-UHFFFAOYSA-N	516.963	4.630	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl	100694048	WVCDEMSTLHYZNK-HNNXBMFYSA-N	603.653	4.621	5	50	KJBA	
O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	2923875	ZYUNGBBYDZZOET-UHFFFAOYSA-N	556.530	4.705	5	50	KJBA	
COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5C)C(S(=O)(=O)O)=C4C)c(S(=O)(=O)O)c3C	150378484	MNDPIBVLGVIKQO-UHFFFAOYSA-N	698.776	4.944	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103595754	JKXJXPQKDOSWTN-PRLWALMFSA-N	620.083	4.948	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2908596	XVLJONICGPRYTC-PNZYDNNZSA-N	580.018	4.629	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1	239174094	PGORHJJBYYEFID-LENYNDNJSA-N	524.529	4.564	5	50	KJBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@H]12)N1CCc2[nH]c3c(Br)cccc3c2C1	1740811739	VEKMGOKRBQYCTC-LPUJGXNXSA-N	614.500	4.750	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1cccs1	6227537	ZKHFELVKFASBJM-PZDOZLBDSA-N	556.021	4.681	5	50	KJBA	
Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)CC3)ccc2[N+](=O)[O-])n1	12446067	HXIKZIHAWLCHBM-KRWDZBQOSA-N	518.401	4.820	5	50	KJBA	
Cn1cnnc1Sc1ccc(C(=O)NC2CCC(c3cn(-c4cc(F)ccc4Br)nn3)CC2)cc1[N+](=O)[O-]	2325830995	WZDBKVSHTKNEDX-UHFFFAOYSA-N	601.462	4.813	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1	239425946	VMVRCAUWDDNIQD-PCZSWYTASA-N	524.529	4.564	5	50	KJBA	
COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	104161713	CYKPTQGJDPRULX-UHFFFAOYSA-N	599.343	4.764	5	50	KJBA	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1	2849209	SKYFZLIBQYLQOG-UHFFFAOYSA-N	502.556	4.591	5	50	KJBA	
O=C(c1c(Cn2cc(-c3cccc(NCc4ccccc4)c3)nn2)nn2c1CCC2)N1CCC(n2nc3ccc([N+](=O)[O-])cc3n2)CC1	2325845536	JZXVKZPDGODJSR-UHFFFAOYSA-N	643.712	4.878	5	50	KJBA	
Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])CC2)cc1	9892484	AJQGCWFIVSWEIQ-UHFFFAOYSA-N	502.615	4.564	5	50	KJBA	
COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	8441607	KNARAQYYJNHAPP-UHFFFAOYSA-N	523.489	4.765	5	50	KJBA	
CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	16276407	UIWUOPKSRCJKIE-QFIPXVFZSA-N	510.620	4.681	5	50	KJBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1	170618245	BSXFIJHWGRUHHK-QHCPKHFHSA-N	549.030	4.550	5	50	KJBA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239235506	WCBVQLKHOIBRDE-LRCWMBONSA-N	592.604	4.777	5	50	KJBA	
COc1ccc(N(C(=O)Cn2cccc([N+](=O)[O-])c2=O)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1	33354878	FPAVDDATSUBOGV-UHFFFAOYSA-N	532.597	4.757	5	50	KJBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	169700426	FIZYTWPEXXGMMQ-RPNIVYEQSA-N	589.612	4.711	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3103696	CQIJPUMQXHUWLV-AWEZNQCLSA-N	527.173	4.569	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2915830	IYPYDCTVQJVNGL-ZGOFBEGVSA-N	590.057	4.939	5	50	KJBA	
Cc1ccccc1C(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1	9042732	XHYKQFAWSDRHIT-UHFFFAOYSA-N	502.615	4.564	5	50	KJBA	
CCOc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	59778026	NTSVQRAMDRNHJP-UHFFFAOYSA-N	533.990	4.798	5	50	KJBA	
C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	1144862	CPWLPHWHUMUWFD-NRFANRHFSA-N	558.616	4.920	5	50	KJBA	
COc1cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c(O)c([N+](=O)[O-])c1	15016911	VSINIEHZMVWXDT-UHFFFAOYSA-N	501.451	4.848	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1446577	RTXZUHFPPRRPPZ-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(-c5csc(C)n5)cc4)CC3)ccc2[N+](=O)[O-])n1	9614321	KALHNFJVFWZMKW-UHFFFAOYSA-N	502.600	4.792	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccccc1Br)C(Cl)(Cl)Cl	1232498	UPRGSSLDRVPVIL-HNNXBMFYSA-N	556.653	4.779	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100695352	FQBQGBALCPFBHO-OAHLLOKOSA-N	603.653	4.621	5	50	KJBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	226367932	RPWCBMJGESQTFC-WVFQWLLQSA-N	625.592	4.989	5	50	KJBA	
CC1CCN(c2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)c([N+](=O)[O-])cc2F)CC1	15724178	FFNSOHXAARSCDL-UHFFFAOYSA-N	505.388	4.695	5	50	KJBA	
CC(C)(NC(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1)c1cn([C@H]2CCOc3ccc(Br)cc32)nn1	2325831232	BWYVPLYDSGCFID-FQEVSTJZSA-N	603.437	4.720	5	50	KJBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl	3051801	IQRQGBQEOQLZDS-HNNXBMFYSA-N	512.202	4.670	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(I)c1	100485282	UXPJJSQQLDENSF-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@+]2(CCCCCCCCCC[N@+]34CCC[C@H]3[C@H](COC(=O)[C@](O)(C(C)C)[C@@H](C)O)CC4)CCC[C@@H]12)[C@@H](C)O	252462849	WSYMCUAHCSDLSN-VWQIBRIJSA-N	711.038	4.728	5	50	KJBA	biogenic
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])c1	9892486	IADWVMMVMAACOA-UHFFFAOYSA-N	523.033	4.909	5	50	KJBA	
O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1	55552707	PMDXLGCDVOUFFO-UHFFFAOYSA-N	520.033	4.533	5	50	KJBA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)ccc1OC(C)=O	150398837	RNHBIDJWOWMUMM-IPAKXIGBSA-N	631.663	4.537	5	50	KJBA	
CC1CCN(c2cc(N3CCN(C(=O)c4ccccc4Br)CC3)c([N+](=O)[O-])cc2F)CC1	15724007	IWCWGUZXLTWHQM-UHFFFAOYSA-N	505.388	4.695	5	50	KJBA	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1	100005150	ANEBWFXPVPTEET-JGCGQSQUSA-N	610.711	4.953	5	50	KJBA	aggregator,world
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	227235754	XDJVBOVYZPVUFC-YTFSRNRJSA-N	544.347	4.970	5	50	KJBA	
CCc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4cc(Br)c(O)c(OC)c4)[C@H]3C2=O)cc1	245246397	KMSZUBVANVMKLU-CQOQZXRMSA-N	568.380	4.685	5	50	KJBA	
COc1cc(NC(=O)c2cc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1	1216721	SHICZACVCGMIPW-UHFFFAOYSA-N	517.420	4.601	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1218858	MIYRVSJPZYLWGW-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)Nc1c(C)cc(Br)cc1C	100721419	HSNQYPJHEHZREI-UHFFFAOYSA-N	592.406	4.929	5	50	KJBA	
Cc1nn(Cc2ccc([C@H]3NC(=O)c4sc5nc(C(F)(F)F)cc(C)c5c4N3)o2)c(C)c1[N+](=O)[O-]	13958123	OAFAIUNEYQLSFJ-GOSISDBHSA-N	506.466	4.840	5	50	KJBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	6136540	GTHCRHFABAYQRZ-OAHLLOKOSA-N	603.653	4.621	5	50	KJBA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc5c(c4)OCO5)CCC[C@H]3[C@@H]2c2ccc3c(c2)OCO3)n1	8455400	BVADIOQNARLZOG-OREIVGRASA-N	543.536	4.705	5	50	KJBA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)c([N+](=O)[O-])c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	105337777	GDURRUCXWJRYCA-JIQLLMHVSA-N	508.931	4.685	5	50	KJBA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	4089457	ZDJAXUAAMMQKCR-UHFFFAOYSA-N	535.029	4.937	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	150389454	ULDZYSGIYXBFAU-WYLTYJJASA-N	654.495	4.746	5	50	KJBA	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1	247401685	NLRCUMVFDSAJSZ-UAVWWRDJSA-N	530.968	4.826	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	2915477	WKOVHYDOWCEWCJ-LAUBZIAYSA-N	599.665	4.684	5	50	KJBA	
COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)Nc2ccc(C)cc2C)cc1	22078976	JOPWVSLLCLSPMI-XKZIYDEJSA-N	505.527	4.647	5	50	KJBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC	103932435	GWWUCXIVFDWBDF-XDHOZWIPSA-N	526.343	4.784	5	50	KJBA	
C[C@H]1C[C@H](c2cn(-c3cccc(Br)c3F)nn2)CCN1C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	2325836236	HEANFWSPKGBKDK-LSDHHAIUSA-N	601.462	4.765	5	50	KJBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1	16383144	AKHZWFUPGZISNK-UHFFFAOYSA-N	502.357	4.503	5	50	KJBA	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)c3sc(=O)[nH]c3S[C@H]12	238899413	GHZYGODOLPWVJC-HHABMOFTSA-N	642.111	4.525	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccccc1Cl	2918634	JHTBMDFTJQFWKU-BIWBSIMWSA-N	590.057	4.939	5	50	KJBA	
Cc1ccccc1NC(=O)c1nc2ccccc2nc1CC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	100742042	MONMGNLKDWLQEE-UHFFFAOYSA-N	537.454	4.868	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	103602720	MFCQWWGUZPDHDY-YMSBRDKKSA-N	594.443	4.729	5	50	KJBA	
O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	12860713	IGRVVKLGGIBRFL-UHFFFAOYSA-N	519.608	4.835	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	103597463	JXRCXEOLUBSJHI-MFCBUNOESA-N	573.627	4.592	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1	3122257	WPHFYRHLYLQBRG-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2913202	RLTAQCZEVXKNMZ-PNZYDNNZSA-N	580.018	4.629	5	50	KJBA	
CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1	681711	MOWAKAYCKOMCST-DEOSSOPVSA-N	538.402	4.917	5	50	KJBA	
COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c([N+](=O)[O-])c1	59895779	UAKWEPGBSCFXHJ-UHFFFAOYSA-N	522.608	4.974	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(Br)c1	100491427	LVJRGAOFXYLNAT-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1	8818359	FAWJFKIIUWALIQ-UHFFFAOYSA-N	506.006	4.537	5	50	KJBA	
CC(C)[C@@](O)(C(=O)OC[C@H]1C[C@H]2CCC[N@+]2(CCCCCCCCCC[N@+]23CCC[C@H]2C[C@@H](COC(=O)[C@@](O)(C(C)C)[C@@H](C)O)C3)C1)[C@H](C)O	252441482	YCHPYIQSEVDGNL-KNEAKBDYSA-N	711.038	4.728	5	50	KJBA	
O=C(Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1)c1cnn2c(C(F)F)cc(C3CC3)nc12	2780262	TUTGHMPCKBXOKL-UHFFFAOYSA-N	503.359	4.984	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	2919714	VBIORWILHCIVFE-YNMQQHPQSA-N	569.639	4.594	5	50	KJBA	
C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	1144863	CPWLPHWHUMUWFD-OAQYLSRUSA-N	558.616	4.920	5	50	KJBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C	59596413	BQANDGPBXBDBMU-LBPRGKRZSA-N	523.402	4.560	5	50	KJBA	
COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCc2ccccc2)cc1	8915612	VDAHEUCVYPDMHE-XHPQRKPJSA-N	511.534	4.993	5	50	KJBA	
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	16400078	HMDIIFGWYSUGIJ-UHFFFAOYSA-N	513.598	4.800	5	50	KJBA	
O=C(N[C@@H]1CCCN(C(=O)c2cc(CN3CCC[C@@H](n4cc(COc5ccccc5[N+](=O)[O-])nn4)C3)on2)C1)c1ccc2ccccc2c1	2325830299	FGHUIONPVBJRRB-XRKRLSELSA-N	664.723	4.778	5	50	KJBA	
O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1	2899232	YOSXQMKDLONSFT-UHFFFAOYSA-N	546.517	4.840	5	50	KJBA	
CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCOC(=O)c3ccc(NC(C)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	150508663	YNACZILQCIABLC-MGBGTMOVSA-N	700.701	4.769	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1	239174095	PGORHJJBYYEFID-PCZSWYTASA-N	524.529	4.564	5	50	KJBA	
O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1	59596617	VZDPHHLCHSFIBJ-UHFFFAOYSA-N	537.601	4.985	5	50	KJBA	
CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2	229967761	YOOHXOKNVQNNGU-RBZQAINGSA-N	547.589	4.763	5	50	KJBA	
O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C=C[C@@H]2[C@H]2C1=C(c1ccccc1)C[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	247296755	CRXYREGDEDKHDO-HUUQQMACSA-N	616.586	4.704	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	1760011	XPQPLELRAKRXDV-IGSWSUAKSA-N	549.992	4.620	5	50	KJBA	
CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(Br)cc2)cc1	103859639	QIXBOOUCRUEMRQ-PXLXIMEGSA-N	538.354	4.944	5	50	KJBA	
O=C1CN(C(=O)c2cc([N+](=O)[O-])c(Nc3ccc(Br)cc3)c([N+](=O)[O-])c2)c2ccccc2N1	8935044	RONNJDQQLWDZFH-UHFFFAOYSA-N	512.276	4.608	5	50	KJBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)c1	4558432	JMABEPILUGSKJD-UHFFFAOYSA-N	568.589	4.695	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	100591817	HIUZTMXPNJIWJH-PNZYDNNZSA-N	564.019	4.928	5	50	KJBA	
O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1)c1ccccc1I	670976	PBCXMBSIHPQOMU-IBGZPJMESA-N	548.724	4.764	5	50	KJBA	
Cc1c(Cc2ccccc2)c(=O)oc2c3c(cc(OCC(=O)N4C[C@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c12)OC(C)(C)CC3	1772493163	WMJURSPHDBFJCP-DHIUTWEWSA-N	625.678	4.890	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1446578	RTXZUHFPPRRPPZ-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc(I)cc1	3053073	RXQVYBYUKVPRHO-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
COc1ccccc1C(=O)OC[C@@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC	150663656	JGTAQXDAKWFOCG-UXZFTYNHSA-N	701.637	4.811	5	50	KJBA	
COC(=O)c1sc(NC(=S)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)c(C(=O)OC)c1C	59603471	RLFFGCIZDQQQEF-UHFFFAOYSA-N	597.096	4.561	5	50	KJBA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])c1	9892487	JISZZPYUBAVGPO-UHFFFAOYSA-N	523.033	4.765	5	50	KJBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1	3207470	QJLRQRQNMMJGBZ-UHFFFAOYSA-N	548.467	4.695	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	1218771	GRVVKOAFLPTPBL-CQSZACIVSA-N	573.627	4.612	5	50	KJBA	
COc1cc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1	2978723	PIFIZMBFPZXEPY-UHFFFAOYSA-N	520.523	4.737	5	50	KJBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1	100308096	JHCULLHONGHLRT-UHFFFAOYSA-N	551.471	4.808	5	50	KJBA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@@H]4[C@@H]3c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	150661956	RPWCBMJGESQTFC-ZEOAHMQKSA-N	625.592	4.989	5	50	KJBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1	2953804	AAUDEQWKYYGMJF-UHFFFAOYSA-N	502.357	4.503	5	50	KJBA	
O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)n1)C2=O	150397686	SVCPIBOZNHJTQM-UHFFFAOYSA-N	667.546	4.961	5	50	KJBA	
O=C(NCc1cn(CCC(=O)N2CCc3ccccc3[C@@H]2C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)nn1)Nc1ccccc1[N+](=O)[O-]	2325830829	RVVBRCSXJIYUDT-LDLOPFEMSA-N	771.879	4.975	5	50	KJBA	
O=C(c1nn(-c2ccccc2)c2cc([N+](=O)[O-])cc(S(=O)(=O)Cc3ccccc3)c12)N1CCCCC1	1072824	DYYXOURNGFKZSV-UHFFFAOYSA-N	504.568	4.534	5	50	KJBA	
CCc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)c(O)c(OC)c4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1	229913755	KMSZUBVANVMKLU-WMTXJRDZSA-N	568.380	4.685	5	50	KJBA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	239174438	QARBPNXGJOYPAN-UDZKVIAYSA-N	564.550	4.984	5	50	KJBA	
CCOc1ccccc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1	2877034	WUIDXLWCUWKMEE-UHFFFAOYSA-N	531.612	4.558	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1Cl	2917677	XMOJSWXWNQEUBM-PNZYDNNZSA-N	564.019	4.928	5	50	KJBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1	226408401	RDFBLFHZIOUACG-AMDXRBSFSA-N	512.518	4.708	5	50	KJBA	
O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	2688200	HVVDPNLIQNPYOT-AWEZNQCLSA-N	512.531	4.804	5	50	KJBA	
O=[N+]([O-])c1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)cc1	1875253663	CQWKXHKLQPLLMU-UHFFFAOYSA-N	515.961	4.650	5	50	KJBA	
CN(C(=O)C12C[C@@H]3C[C@H](C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2)C12CC3CC(CC(C3)C1)C2	15931489	URPGJSVLNBLNOR-MSLFNVQWSA-N	518.456	4.672	5	50	KJBA	
Cc1ccc([N+](=O)[O-])cc1-n1c(/C=C/c2ccccn2)nc2ccc(I)cc2c1=O	16361605	NBAAMYWDGSMMJH-JXMROGBWSA-N	510.291	4.772	5	50	KJBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	227070306	SMCKRAPUDIDSSG-OYUWMTPXSA-N	525.517	4.816	5	50	KJBA	
O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	225163925	HUFMLFFVGLRPHU-ZONZVBGPSA-N	580.509	4.773	5	50	KJBA	
CC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)CSc1nc2cc(F)ccc2c2nc(=O)c(-c3ccc(F)cc3)nn12	241630858	PLXLBZNOSSUJSP-NBZRVGKJSA-N	521.593	4.616	5	50	KJBA	
CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCOCCOCCN)c-2cc1C	101149161	WHQYBFIUOTWZOW-NUDFZHEQSA-N	544.696	4.896	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1Cl	2309451	XHMWNEJMIDJQNK-IGSWSUAKSA-N	549.992	4.620	5	50	KJBA	
O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	59616786	LPQUVUSJPWOWSJ-UHFFFAOYSA-N	536.032	4.659	5	50	KJBA	
COc1ccc(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100666660	RONYPYJXKXSVEU-OAHLLOKOSA-N	544.560	4.746	5	50	KJBA	
CCOC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O	150345328	KGFRJZHSPIOJDN-MFOYZWKCSA-N	694.241	4.982	5	50	KJBA	
CCCOc1c(I)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC	2844710	LLDUTRDLKUWQRR-NVNXTCNLSA-N	542.713	4.995	5	50	KJBA	
O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	1232096	VVGIVMRCTZOXSH-CQSZACIVSA-N	526.627	4.770	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2917332	NAPJRRPHWARPRY-PNZYDNNZSA-N	564.019	4.928	5	50	KJBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	8828789	YEKTZLFWHMWAOA-HNNXBMFYSA-N	512.202	4.670	5	50	KJBA	
COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)Nc2ccc(Cl)cc2)cc1	22078941	IXVFXWNPUSUXSA-NDENLUEZSA-N	511.918	4.684	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	2915482	WKOVHYDOWCEWCJ-HDFSHUSISA-N	599.665	4.684	5	50	KJBA	
Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1NC(=O)c1cc2ccccc2o1	16282605	JWAZRBOLNYITMU-UHFFFAOYSA-N	500.511	4.991	5	50	KJBA	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(c5ccc(C(F)(F)F)cc5[N+](=O)[O-])CC4)c3)CC2)cc1	150345865	WPFCUTFPGAFTIJ-UHFFFAOYSA-N	634.637	4.668	5	50	KJBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1cccc2cccnc12	8443049	UADSZLDJOHWLHZ-UHFFFAOYSA-N	506.609	4.805	5	50	KJBA	
CCOC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)sc(C)c1C	238937224	ULOLGBZDOHNAAX-YPAWHYETSA-N	521.551	4.501	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	103602753	MSFRZACJETWNND-IGSWSUAKSA-N	549.992	4.620	5	50	KJBA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1	239425945	VMVRCAUWDDNIQD-LENYNDNJSA-N	524.529	4.564	5	50	KJBA	
Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2)c(C)c1[N+](=O)[O-]	653181	FUEXAJQWFBICEH-UHFFFAOYSA-N	502.428	4.510	5	50	KJBA	aggregator
Cc1c(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cccc1[N+](=O)[O-]	2862412	GFRHHIXFHDBTIP-UHFFFAOYSA-N	544.058	4.707	5	50	KJBA	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc2c(c1)OCO2	2861195	VKFDCHOYSMLTOG-QFIPXVFZSA-N	535.306	4.938	5	50	KJBA	
CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCOC(=O)c3ccc(NC(C)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	150508661	YNACZILQCIABLC-XIFFEERXSA-N	700.701	4.769	5	50	KJBA	
O=C(Nc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1)c1ccccc1	16115803	NUAUSZNDAMPVIX-UHFFFAOYSA-N	516.535	4.900	5	50	KJBA	
O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)cc1	58591670	DKRKUZQTJLPPTN-NYYWCZLTSA-N	539.285	4.767	5	50	KJBA	
O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(Br)c1	3051615	CXYBLESMFTXCJA-AWEZNQCLSA-N	526.627	4.770	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1OC	6489163	GQGHIBYTBXFDRY-AQIZGWBQSA-N	580.018	4.629	5	50	KJBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100533214	IMMDYUUEUFIUOC-UNDLXJOSSA-N	629.691	4.693	5	50	KJBA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C\c5ccc(F)cc5)CCC[C@@H]4[C@H]3c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	150662801	RPWCBMJGESQTFC-QOTYWRNYSA-N	625.592	4.989	5	50	KJBA	
O=C(O)COc1c(Br)cc(I)cc1/C=C1\SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O	150345334	BSCTYDBKCHUARK-UUASQNMZSA-N	619.187	4.662	5	50	KJBA