smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587512864	PDWYLCCRGUOEEJ-AREMUKBSSA-N	443.455	5.081	5	1	IKBF	
Cc1c2ccccc2c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc12	587604545	WTJPSRMLIFQXFR-UHSQPCAPSA-N	432.475	6.710	5	1	IKBF	
Cc1ccc(NCc2c(-c3ccc(Br)cc3)[nH]c3cccc([N+](=O)[O-])c23)cc1	587643763	JEYKIOIYGWXBHH-UHFFFAOYSA-N	436.309	6.426	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)N1	962938914	ANLJLNJRZGLHQS-VOIUYBSRSA-N	447.922	6.536	5	1	IKBF	
CCN(CCCCNCCCCNCCCCN)Cc1c2ccccc2cc2ccccc12	29055324	KPNCFXIHAPMXSX-UHFFFAOYSA-N	448.699	5.293	5	1	IKBF	
COP(=O)(Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Oc1cccc(C(F)(F)F)c1)OC	587646438	SPCCOJMEPRUGGT-UHFFFAOYSA-N	444.302	5.873	5	1	IKBF	
CCCCOc1ccc2c3cc[n+]4nc(CC)c(CC)cc4c3n(C(=O)OC(C)(C)C)c2c1	26578041	QOYGMXVVPQEXQX-UHFFFAOYSA-N	448.587	6.015	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)[C@H](C[N+](=O)[O-])c2ccccc2)N1	587745611	JXNZNCKANMSODS-DUXSXAKTSA-N	435.337	5.250	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587754615	ZJASOVMTTHUHFS-FIKIJFGZSA-N	444.304	5.166	5	1	IKBF	
COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	2356777481	WWGLUXSMFKKERG-UHFFFAOYSA-N	446.675	8.696	5	1	IKBF	
CC(C)(C)NCC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337850	VNFWCXRDNVRQIJ-FQEVSTJZSA-N	443.431	6.842	5	1	IKBF	
Cc1ccc(-n2cccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1	587749472	YFXDJLNSFLCXFV-ZSEKCTLFSA-N	444.304	5.219	5	1	IKBF	
O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2cccc3c2n1CCC3	14945577	UHLPVFFCDFISCX-UHFFFAOYSA-N	444.288	5.021	5	1	IKBF	
C[C@@H]1CCCC[C@@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163490	AGQJWRDOXBJKHA-BEFAXECRSA-N	445.548	6.319	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(OC)cc3)c([N+](=O)[O-])c1)CC2=O	587473509	WKXWZWLGLNFAKG-XMMPIXPASA-N	449.459	5.760	5	1	IKBF	
CC1=NC(C)=C(C(=O)O)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)OC/C=C/c1ccccc1	28569481	ZZLTYWIQWSLERQ-IYNXWWQISA-N	434.448	5.011	5	1	IKBF	
Cc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1	205648047	FKMRWRIPRXOUKQ-UHFFFAOYSA-O	448.562	5.349	5	1	IKBF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c21	587030222	ACVFFISYZAKPMO-QGZVFWFLSA-N	433.580	7.828	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc([N+](=O)[O-])cc1C(F)(F)F	587548492	NXYKDGIYXWHVTJ-PXNSSMCTSA-N	431.322	5.022	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587750499	IEVXFEBHJCHEIF-WIUDPPPLSA-N	444.304	5.166	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1	587962533	YIUMVGOHPBXIOY-UUQHCRCUSA-N	447.623	8.325	5	1	IKBF	
O=C(c1ccc(Cl)cc1)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1	29229426	MDRHNXCNMJSMNM-UHFFFAOYSA-N	431.231	5.091	5	1	IKBF	
O=C1C[C@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)CN1Cc1ccc(F)cc1F	587148352	IIXYPFSVDCKWJO-INIZCTEOSA-N	427.454	5.664	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	587576959	QGRMXHGVZYPHFV-ZEQKJWHPSA-N	439.423	5.670	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587850117	XFVPHNUVQVYYRS-BIBXISHDSA-N	447.329	5.849	5	1	IKBF	
O=c1c2cc(Nc3cccc(OC(F)(F)F)c3)ccc2[nH]c2cc(Cl)cc(Cl)c12	1911575759	XJVUISCUNMFLRG-UHFFFAOYSA-N	439.220	6.630	5	1	IKBF	
CCCCCc1nc(-c2cnc(N3CCCCC3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82221484	DYXYRGSQOFSIAJ-UHFFFAOYSA-N	435.528	5.738	5	1	IKBF	
Clc1ccc(OCc2nc3c4ccccc4c4ccccc4c3[nH]2)c(Br)c1	586976127	LBHFORWKASLSEQ-UHFFFAOYSA-N	437.724	6.864	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587829089	QMXVRNBDEQOCQL-YMXBGEKHSA-N	446.319	5.869	5	1	IKBF	
NC(=O)c1cccc2nc(-c3cccc(N=c4c5ccccc5[nH]c5ccccc45)c3)[nH]c12	1857745410	IIACKSSYNZNERN-UHFFFAOYSA-N	429.483	5.196	5	1	IKBF	
Cc1cnc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174881	GFGZUWKCNPZMJN-UHFFFAOYSA-N	435.871	5.323	5	1	IKBF	
Brc1cc2c(cc1/C=C\c1nc3cc4nc5ccccc5nc4cc3[nH]1)OCO2	586999260	WZZJUJTUGPMYPT-WAYWQWQTSA-N	445.276	5.321	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC/C2=C\c2cccc([N+](=O)[O-])c2)N1	587745876	IKXAJTVIOCMDNP-PSMUNHKPSA-N	431.305	5.493	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587815898	QZXJEIFITJSKKN-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587822232	JKMGGUGKQGPTMH-HWRSSNJWSA-N	448.335	6.331	5	1	IKBF	
O=c1oc2ccc(Br)cc2c2oc3ccc4c(c3c12)CN(CC1CC1)CO4	1772570823	KNLRFYZWIBSHML-UHFFFAOYSA-N	426.266	5.017	5	1	IKBF	
CCCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174025	GEOITRMCEUSKNO-UHFFFAOYSA-N	429.480	5.894	5	1	IKBF	
C[C@]1(c2cc([N+](=O)[O-])ccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328049	SNAAFUBHTSCBCE-IFMALSPDSA-N	427.815	5.367	5	1	IKBF	
CC(C)=CCC/C(C)=C/CC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	14613751	RBHZFZSVMMGEQW-QXTIMZJGSA-N	446.543	6.995	5	1	IKBF	biogenic,in-vitro
C[C@H]([C@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)N(C)C	28345071	ATRBKKFCGWCOAE-IQGLISFBSA-N	430.508	5.063	5	1	IKBF	
Cc1nc2ccccc2c2nc(Oc3ccc(Cl)cc3Cl)n(-c3ccccc3)c(=O)c12	73388020	NABKZBSVLLRLHU-UHFFFAOYSA-N	448.309	6.341	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2	101151999	AIECXAGTKDCJRA-AERCQKQUSA-N	444.393	5.362	5	1	IKBF	
Cn1cccc1CN1CCc2sccc2[C@H]1c1ccccc1-c1cccc([N+](=O)[O-])c1	962374401	PPGMZPMUROEXMX-RUZDIDTESA-N	429.545	5.810	5	1	IKBF	
O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1O	29219279	QNVPRJWYMMEFRV-UHFFFAOYSA-N	431.231	5.091	5	1	IKBF	
C[N+](C)(C)Cc1cccc(-c2ccc3c(-c4cccc(-c5ccccc5)c4)cccc3c2)c1	95598652	FKZSYPJDZWGYCC-UHFFFAOYSA-N	428.599	8.047	5	1	IKBF	
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(F)c1F	96269765	VKXOHXJUQSDMJO-UHFFFAOYSA-N	442.425	5.350	5	1	IKBF	
O=NCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	169702681	SUDBAVSVJNEZDL-UHFFFAOYSA-N	431.417	7.131	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c12	587018136	WTLCXNQUUINWEG-UHFFFAOYSA-N	436.678	5.073	5	1	IKBF	
O=C1C[C@H](c2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587533237	RPLLSHOHDPXQOL-HSZRJFAPSA-N	437.561	6.605	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	587577545	SNAWBUFDYLSYEL-ZJSXRUAMSA-N	429.384	5.263	5	1	IKBF	
C[C@@]1(c2cc([N+](=O)[O-])c(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587373318	IJZUXEOZIRKLOR-PXNSSMCTSA-N	433.844	5.429	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587577608	TWGVQBBQJZRKFD-RDGATRHJSA-N	442.427	5.102	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cncc([N+](=O)[O-])c2[nH]1	587962448	XPLUGSPKQOYDOO-WWMAXSSBSA-N	448.611	7.720	5	1	IKBF	
COc1ccc(-c2cc(-c3ccc(OC)c4ccccc34)nc3cnc4ccccc4c23)cc1	1772632753	GSFUPMFGFSNSEC-UHFFFAOYSA-N	442.518	7.287	5	1	IKBF	
COC(=O)c1c(SC)cc(-c2ccc(F)c(Cl)c2)cc1-c1cccc([N+](=O)[O-])c1	27523365	QZUKOVLHJGJCDV-UHFFFAOYSA-N	431.872	6.230	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	49803861	OKFXILKFTJTOKG-HXUWFJFHSA-N	448.828	6.693	5	1	IKBF	
CC[C@H](C)Nc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1	82159881	QRKWEJJUCPKYBE-KRWDZBQOSA-N	427.549	5.016	5	1	IKBF	
O=c1oc2ccccc2c(O)c1C1=Nc2ccccc2S[C@@H](c2ccc([N+](=O)[O-])cc2)C1	473108506	MMJXIGYQRBCTKO-OAQYLSRUSA-N	444.468	5.765	5	1	IKBF	
O=[N+]([O-])c1ccc(C[C@]2(C(F)F)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1	962638600	LKPPPZAXJMLNHH-ZEQKJWHPSA-N	449.501	5.045	5	1	IKBF	
Cc1ccc(-c2nc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c(C)s2)cc1	587013647	VXTIOGKBNLKUAT-UHFFFAOYSA-N	429.299	5.641	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Br)cc3[nH]2)cc([N+](=O)[O-])c1	587135719	NMDBLBNIQDJPKH-UHFFFAOYSA-N	426.245	6.015	5	1	IKBF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1c[nH]c2c([N+](=O)[O-])cccc12	961777840	OJCHYNLGZXWBEU-HSZRJFAPSA-N	448.523	5.317	5	1	IKBF	
COc1cccc(CSc2nc3cc4ccccc4cc3c(=O)n2Cc2ccccc2)c1	1857553244	YKKBXDWPXDDZHV-UHFFFAOYSA-N	438.552	5.899	5	1	IKBF	
COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc([N+](=O)[O-])cc4c3[C@H]21	64498991	MFMAYVBKSGSNFE-ZRJLEYOISA-N	446.547	6.585	5	1	IKBF	
O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@@H]2c1ccccc1	96929726	JIVFJOAWORQNFX-JOCHJYFZSA-N	427.435	5.289	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C)c(C)c1)(c1cc([N+](=O)[O-])ccc1Cl)O2	587375725	OMHHELBGLAYDQG-XMMPIXPASA-N	436.895	5.665	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c1)O2	587409774	JKGKBDZIOCFSMP-HXUWFJFHSA-N	440.908	5.997	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc14)[C@@H](C2)C3=O	587431871	HXVUGFOCWNKIFT-FNZWTVRRSA-N	440.455	5.095	5	1	IKBF	
COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1ccc2ccc3cccc4ccc1c2c34	963061912	ZGNQIKDLRFSRIZ-PMERELPUSA-N	428.535	6.550	5	1	IKBF	
O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)O)c1ccc(Cl)cc1Cl	12358151	JKJGCVQLCJSSRW-UHFFFAOYSA-N	448.218	5.039	5	1	IKBF	
Cc1ccc(-c2nnc(SCc3nc4c5cccnc5c5ncccc5c4[nH]3)n2C)cc1	586965933	WRKCTZPPAGCGIU-UHFFFAOYSA-N	437.532	5.056	5	1	IKBF	
O=C(Nc1ccccc1)c1ccc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc1	587243168	CFFNFBBYXGRZCT-UHFFFAOYSA-N	437.253	5.153	5	1	IKBF	
Clc1ccccc1OCc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)o1	587065433	ZWAUGIJNLJTORR-UHFFFAOYSA-N	426.863	6.152	5	1	IKBF	
CC(C)=CCCC(C)=CCc1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C=CC(C)(C)O2	2356668905	GNCKRVVIXVBNGH-UHFFFAOYSA-N	446.543	6.777	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc(Br)c([N+](=O)[O-])c3)nc3cccc1c23	587102782	YAWNIYYVXRXQMU-UHFFFAOYSA-N	431.245	5.784	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(OC)cc3)c([N+](=O)[O-])c1)CC2=O	587473508	WKXWZWLGLNFAKG-DEOSSOPVSA-N	449.459	5.760	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587749552	ZIHCMYCRVSKIBX-JLCFBVMHSA-N	441.300	5.323	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2NC)N1	962949343	LRCINEAVSFWRHD-HFJWLAOPSA-N	426.520	5.334	5	1	IKBF	
CCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc([N+](=O)[O-])c2)n1	82135949	LMQSHRKGKZZQOQ-UHFFFAOYSA-N	447.539	5.315	5	1	IKBF	
CCCCCCNc1c2c3ccc(Oc4ccc(C(C)C)cc4)c4cccc(c-2nc1=O)c43	95594982	XWZAPHLZFDMUHL-UHFFFAOYSA-N	438.571	7.637	5	1	IKBF	
Cc1cc(F)c2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc2c1	587037024	CYZDFHSWAXVSJD-UHFFFAOYSA-N	436.493	6.347	5	1	IKBF	
Cc1onc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1COc1ccc(Cl)cc1	587075353	HFAXBEUWLYLRHH-UHFFFAOYSA-N	439.902	7.065	5	1	IKBF	
Brc1ccc(-c2n[nH]cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	1772596825	NMVRAEJJNMHZBW-UHFFFAOYSA-N	441.292	5.479	5	1	IKBF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12	1857551797	GGLNTATUACUZKI-NTCAYCPXSA-N	428.555	5.658	5	1	IKBF	
CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4cccc([N+](=O)[O-])c4)nc(N)c23)C1	1857636673	OEPAMCNDFDGMNK-CYBMUJFWSA-N	428.583	5.625	5	1	IKBF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1	587147324	MBHFPVNKMDPCKP-UHFFFAOYSA-N	441.802	5.304	5	1	IKBF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587198141	HBDGWZBLCTYHJD-UHFFFAOYSA-N	444.498	5.185	5	1	IKBF	
COCCOc1ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1[N+](=O)[O-]	587266517	ZOGJHHVYSOXKMB-UHFFFAOYSA-N	449.307	5.201	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(OCc5ccccc5)cc4[nH]3)c2)cc1	587271790	ISVQAOLMJIHRFN-UHFFFAOYSA-N	437.455	6.509	5	1	IKBF	
CC(C)=CCc1c(O)cc2oc3ccc4c(c3c(=O)c2c1O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O4	13370435	VWYQRPROZXSCIQ-QZTJIDSGSA-N	446.543	6.477	5	1	IKBF	biogenic
O=C1NC(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1CCC3	14945581	UGBIILJIMDQRPX-UHFFFAOYSA-N	444.288	5.021	5	1	IKBF	
Cc1ccc(-c2cccc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)c2)cc1	34804425	QAVUKFVGRXXCOE-UHFFFAOYSA-O	429.584	5.670	5	1	IKBF	
O=C(c1ccccc1)N1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1cccc([N+](=O)[O-])c1	103939845	LOSJLHTUQZBJFL-VWLOTQADSA-N	439.471	6.065	5	1	IKBF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	586973878	RTJOQVVVPLJLLO-QHCPKHFHSA-N	425.557	5.980	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c12	587131783	CNOUJVJFQRBZAB-OWOJBTEDSA-N	434.118	5.100	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587152485	OJZAVVVNZVJALS-SFHVURJKSA-N	441.260	5.574	5	1	IKBF	
COc1ccccc1NC(=O)c1ccc(CN=c2c3ccccc3[nH]c3ccccc23)cc1	1857597438	WSHNKBPGITVTFJ-UHFFFAOYSA-N	433.511	5.683	5	1	IKBF	
O=[N+]([O-])c1cc2nc(COc3ccc4ccccc4c3Br)[nH]c2cc1Cl	587002584	XFAULYSUTQOSPT-UHFFFAOYSA-N	432.661	5.619	5	1	IKBF	
Cc1csc([C@@](O)(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)C(F)(F)F)n1	587094070	JGCAIRSNLOEAHM-NRFANRHFSA-N	427.451	5.627	5	1	IKBF	
O=C1C[C@@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2Cl)Oc2c1ccc1c2CCCC1	587505975	MVOREYVUAQZXEM-RUZDIDTESA-N	433.891	6.036	5	1	IKBF	
CCN(CC)CCN=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12	1857538985	KCOYFMRVPFMSPT-ZRDIBKRKSA-N	432.518	5.407	5	1	IKBF	
COc1cc2oc3c(OC)c4c(oc5cc(OC)c(OC)cc54)c(OC)c3c2cc1OC	13376237	JVCPMSQBIBEJDK-UHFFFAOYSA-N	438.432	5.537	5	1	IKBF	biogenic
CCOC(=O)C(=O)c1c2ccc(Br)cc2n2ccc3c4ccccc4[nH]c3c12	14440777	RNJYSCPVCDSXEJ-UHFFFAOYSA-N	435.277	5.235	5	1	IKBF	biogenic
Cc1c2oc3c(C(C)C)c(OC(=O)CC(C)C)cc(C)c3oc-2c(C(C)C)c(=O)c1=O	15149366	VDZOKZMPYBBGLJ-UHFFFAOYSA-N	426.509	5.666	5	1	IKBF	biogenic
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587751972	PDVFKKRGKAYFEG-GIPWTMENSA-N	431.261	5.380	5	1	IKBF	
CCOC(=O)[C@@]1(c2cc3ccccc3c3ccccc23)c2c(F)cccc2C[C@@H]2CCCN21	963101431	ROFUGYNEKCHOBW-KCWXNJEJSA-N	439.530	5.959	5	1	IKBF	
CN1CCCC[C@H]1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21	13672846	HKTOILNOPHRIQF-SFHVURJKSA-N	427.504	5.418	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2cc1F	587120313	XSXWDPXWVCBKBJ-UHFFFAOYSA-N	442.332	5.006	5	1	IKBF	
O=[N+]([O-])c1cccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12	587161353	QCISVCXWRNPVAK-UHFFFAOYSA-N	429.205	5.227	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328027	SISJCBZNVKUDTQ-GMAHTHKFSA-N	441.842	5.757	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587712067	NJNHLSNGBKFGAE-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(O)n1-c1cccc(Br)c1[N+](=O)[O-]	587936912	LQUIXNFUZWZWET-JKIFEVAISA-N	437.334	5.693	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccc(F)cc3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163427	BGCPIAJLDMAIIR-UHFFFAOYSA-N	433.443	5.117	5	1	IKBF	
Cc1nc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	105198060	ZXSFOGRTAWEIHO-SMIBBHEZSA-N	447.539	5.806	5	1	IKBF	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279731	PWTXOGHMVGNJBD-HZJYTTRNSA-N	425.569	8.337	5	1	IKBF	
COc1cc2c(cc1[N+](=O)[O-])[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342435	NLRDLGABPSCOSM-ILBGXUMGSA-N	449.434	5.039	5	1	IKBF	
CC(C)c1ccc([C@@H](C(=O)O)c2c(-c3ccc(Cl)cc3)[nH]c3cccc([N+](=O)[O-])c23)cc1	587645221	ZXLNEFPESLAWHM-OAQYLSRUSA-N	448.906	6.736	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(C[C@@H]1CCC[C@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1	963236656	GKKQNGUYSKUXTE-KMUUZFRCSA-N	436.552	5.386	5	1	IKBF	
CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCN)c3c2)cc1	1857755658	GYRCGUWCKXSXGI-VOTSOKGWSA-N	425.557	6.397	5	1	IKBF	
O=[N+]([O-])c1cc([C@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)ccc1Cl	5941639	MATVFXPTQKSTKC-DJKMCGLWSA-N	437.927	5.910	5	1	IKBF	
O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(F)cc1	98083847	UYBCVNHWEVOUAV-JOCHJYFZSA-N	445.425	5.428	5	1	IKBF	
CCCCN1CCCC[C@@H]1C[C@H](O)c1cc2ccccc2c2cc(Br)ccc12	221611503	SETPTGYXCIPWTI-NLFFAJNJSA-N	440.425	6.834	5	1	IKBF	
Cc1c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc(-c2ccc(F)cc2)n1C	587166352	XZSZGITXVZQKKK-UHFFFAOYSA-N	429.249	5.354	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337593	BNERASIBVPXWGV-ZCYQVOJMSA-N	446.434	5.585	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@H](C)Cc2ccc(F)c(Br)c21	587752898	UMECEUIEDJYAMT-BIBXISHDSA-N	432.293	5.166	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c12	587950734	UHVXTWRIZCGBFF-KHPPLWFESA-N	436.265	6.196	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)N1	962938910	ANLJLNJRZGLHQS-FYSMJZIKSA-N	447.922	6.536	5	1	IKBF	
COc1cccc2cc3c(nc12)[C@@](c1ccccc1)([C@H](C)c1ccc([N+](=O)[O-])cc1)NCC3	963055659	KNAOFSIWHDQIBZ-CLYVBNDRSA-N	439.515	5.345	5	1	IKBF	
O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1	71317290	JFVAUGIKDLXENP-UHFFFAOYSA-N	440.865	5.875	5	1	IKBF	
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@@H](C(=O)c1ccccc1)[C@H]1C(=O)Nc2ccccc21	73159392	KAZJGRODHBLIRJ-XZOQPEGZSA-N	425.444	5.087	5	1	IKBF	
CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc([N+](=O)[O-])cc4[nH]3)c(=O)oc2c1C	586918779	SZNOWUYOQFYWEL-UHFFFAOYSA-N	433.464	5.130	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(F)(F)F)c2[nH]1	587055259	NXRFQTJBWJTMHG-OAHLLOKOSA-N	440.809	5.270	5	1	IKBF	
Cc1cc(Cl)cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc12	587119492	XAIZUGAFLMAMNR-UHFFFAOYSA-N	435.793	5.364	5	1	IKBF	
CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587191774	ZDRCNFZWAVXOMJ-QHCPKHFHSA-N	439.519	5.616	5	1	IKBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345095	YJJFVLNQZQSJAX-RDGATRHJSA-N	435.451	5.535	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2=O	587468172	BNYKBPKWIBFSRJ-WZONZLPQSA-N	440.452	5.223	5	1	IKBF	
CN(c1ccccc1)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-]	587512010	TZKHRSMBWFXXIE-RUZDIDTESA-N	428.488	5.948	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1ccc([N+](=O)[O-])cc12	587574321	FCLRKNDZJPFJKB-OZXSUGGESA-N	437.407	5.186	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587711449	KNAOCYFYNRBHOC-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])N1	587749804	ZJUHJPMQNIXGCU-FQWGINHLSA-N	433.321	5.269	5	1	IKBF	
Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O	13677558	JKHDNKSXCVLYMF-UHFFFAOYSA-N	436.320	5.176	5	1	IKBF	
NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c3ccccc3cc3ccccc23)cc1	34107083	SJMMMOBFILDGOV-UHFFFAOYSA-N	431.417	5.963	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1	587153025	JYUIOFKGICFNKK-UHFFFAOYSA-N	446.467	5.150	5	1	IKBF	
C[C@H]1C[C@H](C)CN(c2ncc(-c3nc4ccccc4s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1	82174614	ZPGLNPLXIFBHMD-HOTGVXAUSA-N	445.548	5.811	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3c1cc1ccc4cccc5ccc3c1c45)CC2=O	587482393	NYDRUQLBVGPHJM-WJOKGBTCSA-N	446.546	7.439	5	1	IKBF	
C[C@]1(c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587511335	GBVAUWRMJKMVAJ-AREMUKBSSA-N	429.472	6.147	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587747702	PKIGQSZQUXGIMA-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587748647	AVCBNHXDKYMWEP-IPQOISQHSA-N	439.284	5.303	5	1	IKBF	
O=[N+]([O-])c1cc([C@]2(c3ccccc3)NCCc3cccc(-c4ccccc4)c32)c2nccn2c1	962665857	QYZKOSSOINWBDH-NDEPHWFRSA-N	446.510	5.347	5	1	IKBF	
O=[N+]([O-])c1cccc2c1NC[C@H]1C2=NN(c2ccccc2)[C@@H]1c1ccc(Br)cc1	1772653944	KVNCKAZRIIEPHD-PGRDOPGGSA-N	449.308	5.365	5	1	IKBF	
COc1c(CC=C(C)C)cc2c(=O)c3c(OC)c4c(cc3oc2c1OC)O[C@H](C)C4(C)C	2356786194	ZIFURRONLKVBFN-CQSZACIVSA-N	438.520	5.539	5	1	IKBF	
C[C@H](c1ccccc1)n1c(N)c(-c2nc3ccccc3s2)c2ccc([N+](=O)[O-])cc2c1=O	1652627	XMXNSZMAJLCIBW-CQSZACIVSA-N	442.500	5.378	5	1	IKBF	
O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCCN1CCCCC1	45387561	NEYVHZWVYRAEFU-UHFFFAOYSA-N	436.556	5.570	5	1	IKBF	
O=[S@@](Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)C(c1ccccc1)c1ccccc1	586958187	DWBKPRGPYFTKOL-XIFFEERXSA-N	448.551	5.698	5	1	IKBF	
CC(C)Oc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1Br	587139369	IMFLAOJXOFMDGZ-UHFFFAOYSA-N	428.645	5.480	5	1	IKBF	
Cc1[nH]c2cccc(F)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O	587635117	DMEFMCSCMXWUIO-GGAORHGYSA-N	444.418	5.074	5	1	IKBF	
Cc1cccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)c1	13660916	JWNQHRJEUCCYAM-UHFFFAOYSA-N	430.445	5.573	5	3	IKBF	
Cc1c(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979456	CUPRWKSLEPYGAX-UHFFFAOYSA-N	445.498	5.625	5	1	IKBF	
C[C@@]1(c2ccc3c(ccc4ccccc43)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356674	RAMWZFIZKOSWGO-JDXGNMNLSA-N	448.493	7.112	5	1	IKBF	
Cc1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)c([N+](=O)[O-])c1	587578790	XNXGXPOOEVPZRE-DHLKQENFSA-N	443.411	5.572	5	1	IKBF	
Cc1[nH]c2cc(Cl)c(F)cc2c1-c1c([N+](=O)[O-])ccc(OCc2ccccc2)c1F	587629279	ICKUAMGGUFHIJN-UHFFFAOYSA-N	428.822	6.562	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587754618	ZJASOVMTTHUHFS-WSVYEEACSA-N	444.304	5.166	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cn1	66077273	NKNJVQISPTVOPC-QGZVFWFLSA-N	426.687	5.710	5	1	IKBF	
Cc1nc(-c2cnc(NCCOc3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)sc1C	82174434	TXEHNPJEAXIRFV-UHFFFAOYSA-N	447.520	5.283	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)cn1	66078173	VBBLEJHZYPMDFM-QGZVFWFLSA-N	428.222	5.334	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1cc2c(=O)c3ccc(O)cc3oc2c2c1OC(C)(C)C=C2	238747880	FWYAJAZTGLXSRW-GIJQJNRQSA-N	430.544	7.071	5	1	IKBF	
Clc1cc(Cl)cc(-c2cncc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)c1	587069552	CUSCZCVCORHCGX-UHFFFAOYSA-N	442.309	6.695	5	1	IKBF	
CC(=O)c1ccc(-c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)ccc2F)cc1	587139539	ODKOPYRHUHOXAV-UHFFFAOYSA-N	432.458	6.335	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587753399	VQQVNLYJKLIVPT-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CO	2356639335	NAYOIRJPBVKAOP-FQLXRVMXSA-N	434.664	7.342	5	1	IKBF	
CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587190196	IIEZLPQJOZNRNV-HSZRJFAPSA-N	439.519	5.616	5	1	IKBF	
CC(C)(C)OC(=O)N(Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C[C@@H]1CCCO1	587197253	NDLHROBTAXCLSE-KRWDZBQOSA-N	431.536	5.785	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587743558	AZPMFXMAMGAHLD-PEBXRYMYSA-N	441.300	5.323	5	1	IKBF	
Cc1c(O)nc(N(C)Cc2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(Cl)cccc1Cl	653732531	UJYJQGDLRBCWGG-GFCCVEGCSA-N	447.322	5.494	5	1	IKBF	
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc([N+](=O)[O-])c3o2)cc1	29048330	IRLNORCEIAIUDH-UHFFFAOYSA-N	437.839	5.382	5	1	IKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1	587261421	BIBLROMWKOUSHF-UHFFFAOYSA-N	444.207	5.182	5	1	IKBF	
Cc1cccc(N2C(SCc3ccc([N+](=O)[O-])cc3)=NN/C2=C2\C=Nc3ccccc32)c1	103805864	DYPKEIMDXRNRTA-LNVKXUELSA-N	441.516	5.602	5	3	IKBF	
NCCCCNCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34	29055120	AINNPPDUAKONCO-UHFFFAOYSA-N	444.667	5.152	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)C=CC(C)(C)O2	139014860	HRVRLGBIRKQVCX-RQZCQDPDSA-N	446.543	6.777	5	1	IKBF	
C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccc([N+](=O)[O-])cc1	198315305	YIZXDBJRSMOKCY-HNNXBMFYSA-N	435.430	5.367	5	1	IKBF	
Cc1cc2[nH]c(-c3ccccc3C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)nc2cc1[N+](=O)[O-]	587949682	XORISTYTVXUHRH-LPXYKDPNSA-N	435.524	6.064	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3cccc(F)c3)nc2-c2cccc([N+](=O)[O-])c2)s1	82163773	YCKUBAGCZGRMOV-UHFFFAOYSA-N	449.511	5.531	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	586968624	GNEACVWDEOZOFH-UHFFFAOYSA-N	429.851	6.558	5	1	IKBF	
Cc1cc2[nH]c(/C=C\c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)nc2cc1[N+](=O)[O-]	587087472	REPLWMJQNOONHT-FPLPWBNLSA-N	442.306	5.810	5	1	IKBF	
CCCCC/C=C/C/C=C\CCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279733	PWTXOGHMVGNJBD-KQHSAVHASA-N	425.569	8.337	5	1	IKBF	
C[C@@]1(COc2ccc3c(c2)oc(=O)c2ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587531951	MAWSBZRKKLWREY-NDEPHWFRSA-N	440.495	5.628	5	1	IKBF	
CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587628467	TZVRQVMAXJFUDN-UHFFFAOYSA-N	446.303	5.957	5	1	IKBF	
CCC[P@@](=O)(OCC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1	169346820	SIQJWDUWLRBXMR-SSEXGKCCSA-N	426.413	5.145	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OC[C@@H](C)CC)cc1[N+](=O)[O-])CC2=O	587468722	CTZKDQIQOKCJIR-LHSJRXKWSA-N	443.496	5.393	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587711324	JXOHCUZMSQSZDY-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)ccc1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962964931	ZEKHQRRTUGPBSW-SFHVURJKSA-N	426.822	5.008	5	1	IKBF	
COc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1	26381005	GVMUMUFKBRIFFY-UHFFFAOYSA-N	439.467	5.209	5	1	IKBF	
Cc1cc2[nH]c(-c3sc(-c4ccc(OC(F)(F)F)cc4)nc3C)nc2cc1[N+](=O)[O-]	587122121	QSFGIHDXQYJASH-UHFFFAOYSA-N	434.399	5.777	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747816	QFXHSFKAHJKCIQ-QKVFXAPYSA-N	442.288	5.182	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)s2)cc1	653854533	RKFKBIQBBIJJLX-UHFFFAOYSA-N	442.400	5.333	5	1	IKBF	
CC(=O)Oc1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cc([N+](=O)[O-])c1	1772598572	OEVGULLKVPQPAK-UHFFFAOYSA-N	440.264	5.169	5	1	IKBF	
CC(=O)N1CCC[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc([N+](=O)[O-])cc1	43068031	FIMGJPVIWIHQHN-QFIPXVFZSA-N	443.463	5.009	5	1	IKBF	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(O)CC(C)(C)CC2=N1	104070632	YYDNYXPYJJAQAB-JOCHJYFZSA-N	438.524	5.915	5	1	IKBF	
C[C@@H]([C@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)N(C)C	28345065	ATRBKKFCGWCOAE-AVRWGWEMSA-N	430.508	5.063	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cc([N+](=O)[O-])ccc2O)C(C)(C)CCC1	84403342	QTLZNZZPKCLDRE-HPWKXKAUSA-N	436.552	6.771	5	1	IKBF	
COc1ccccc1-c1csc(-c2ccc(-c3ccccc3[N+](=O)[O-])c(C(=O)O)c2)n1	205009063	CMSWMVLBYCZBAY-UHFFFAOYSA-N	432.457	5.759	5	1	IKBF	
O=C1C[C@@H](c2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccn23)Oc2c1ccc1c2CCCC1	587512174	LOEZTCDJZLZQRV-QFIPXVFZSA-N	439.471	5.495	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587747127	MFFYHDGOPWWNOD-LRTDBIEQSA-N	444.304	5.219	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587748649	AVCBNHXDKYMWEP-YTEVENLXSA-N	439.284	5.303	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587829085	QMXVRNBDEQOCQL-CANCMXDXSA-N	446.319	5.869	5	1	IKBF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	586930147	GLVZRAMWWVUXRI-UHFFFAOYSA-N	429.545	5.567	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(OCc5ccccc5)cccc4[nH]3)cc2)cc1	587271581	GZDOXTVHPNVPAN-UHFFFAOYSA-N	437.455	6.509	5	1	IKBF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586939966	VORVPCRKESQABU-INIZCTEOSA-N	429.545	5.613	5	1	IKBF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	587167478	NWHFNAHISUANQG-GOSISDBHSA-N	426.455	5.167	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1csc(-c2cccc([N+](=O)[O-])c2)n1	587609489	CPLRSKWSDIOUGC-UGKGYDQZSA-N	446.440	5.127	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(Oc3ccc4c(c3)CCC4)c12	587644570	FLSYMJGOCQRBQT-UHFFFAOYSA-N	439.298	7.331	5	1	IKBF	
C[C@@]1(c2ccc3c(ccc4ccccc43)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962626553	BULNFIPPHVONRY-IHLOFXLRSA-N	446.550	5.903	5	1	IKBF	
O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc([N+](=O)[O-])cc1	13472557	DPABDEZWNGZKIM-UHFFFAOYSA-N	425.400	5.008	5	1	IKBF	
Cc1nc(-c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174363	RWDLRWRKHUECNO-UHFFFAOYSA-N	435.871	5.589	5	1	IKBF	
CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587263435	MRGCZAGORDVCHQ-HNNXBMFYSA-N	447.447	5.615	5	1	IKBF	
CC[C@H](C)Nc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2cccc([N+](=O)[O-])c2)n1	82163787	IJDXCCZEDZIWQK-HNNXBMFYSA-N	429.480	5.893	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c(F)c2)c(F)c1	587152477	OIPWPWKQZQQKJS-UHFFFAOYSA-N	438.437	6.280	5	1	IKBF	
COc1ccc(-c2ccc([C@@H]3c4ccsc4CCN3Cc3cccnc3)o2)c([N+](=O)[O-])c1	962992476	GRPVZGAXXQTTSB-DEOSSOPVSA-N	447.516	5.468	5	1	IKBF	
Fc1cccc(Cl)c1-c1nc2c3cc(Br)ccc3c3ccccc3c2[nH]1	45254012	CZSJRBHEYZEHGA-UHFFFAOYSA-N	425.688	7.091	5	1	IKBF	
CCCCNc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2cccc([N+](=O)[O-])c2)n1	82135223	NJNMRHCBIDMOQP-UHFFFAOYSA-N	447.539	5.235	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3cccc(F)c3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174651	CJKYSWHBJDULGG-UHFFFAOYSA-N	433.443	5.117	5	1	IKBF	
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1-c1nc2ccccc2s1	95585481	PGDGYDAMKCBQJO-UHFFFAOYSA-N	439.880	5.786	5	1	IKBF	
O=S(=O)(c1ccc(Cl)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1)N1CCC1	586954499	CAKPPYUQXWGUJK-UHFFFAOYSA-N	447.947	5.584	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc13)CC2=O	587470180	IVUVOYBALLXNPU-VWLOTQADSA-N	442.471	5.903	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])N1	587744378	DUVWRLACRDQKAN-NZCGUCNHSA-N	433.321	5.269	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc2ccc([N+](=O)[O-])cc2s1	587866899	MCZFQMXWCMULML-UHFFFAOYSA-N	434.399	5.475	5	1	IKBF	
COc1ccc(C2=Cc3ccc(F)cc3[C@@H](CC(C)=O)N2c2ccc([N+](=O)[O-])cc2)cc1	653795245	KFBIHVXZCFGZDK-RUZDIDTESA-N	432.451	5.781	5	1	IKBF	
COc1ccc(N=c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1C(F)(F)F	1857635616	VXNGKGDMIVARJT-UHFFFAOYSA-N	440.381	5.398	5	1	IKBF	
O=C(O)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)ccc1-c1ccccc1[N+](=O)[O-]	204999573	WXKGWNWRKFMYEK-UHFFFAOYSA-N	436.876	6.404	5	1	IKBF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)cs1	587020304	MRTVHHHGHJQJRI-UHFFFAOYSA-N	432.509	5.054	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(SC)cc2)(c2ccc([N+](=O)[O-])cc2)N1	962941426	DVCXQGDHHVRZOM-BCHFMIIMSA-N	443.572	6.014	5	1	IKBF	
COc1cc2c3c(c4ccc(OC(=O)C(C)(C)C)cc4c2cc1OC)CN1CCCC[C@@H]1C3	1772613239	MYIWBRLXZJOAKB-QGZVFWFLSA-N	447.575	5.872	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC/C2=C/c2cccc([N+](=O)[O-])c2)N1	587743582	BAEUPRJUVJVYQH-KLDSTSORSA-N	431.305	5.493	5	1	IKBF	
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)O	2356629647	MREKHRDVEZGVPJ-UHFFFAOYSA-N	432.648	8.608	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1	49808134	XXYLLIHARBRABR-SANMLTNESA-N	440.474	6.827	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c2cc1Cl	587010916	JQDWYBHIEBGMIW-UHFFFAOYSA-N	441.921	6.892	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c12	587016081	PCEBDYOQBMYUSL-UHFFFAOYSA-N	435.690	5.678	5	1	IKBF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c5ccccc5c5ccccc5c4[nH]3)cc12	587037977	OMEKRVJKTIOGRJ-CQSZACIVSA-N	439.544	5.617	5	1	IKBF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587114401	SYFIPHURACWLIY-SECBINFHSA-N	428.208	5.599	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(SCc4ccccc4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587454152	WKAIMMUVJFRIDW-UUOWRZLLSA-N	433.485	5.384	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ncccc2[N+](=O)[O-])cc1	587577594	SZYPTGNTVRHDOR-BWKNWUBXSA-N	440.411	5.065	5	1	IKBF	
CC(C)=CCc1c(O)cc2oc3ccc4c(c3c(=O)c2c1O)[C@H]1C=C(C)CC[C@@H]1C(C)(C)O4	13370438	VWYQRPROZXSCIQ-ROUUACIJSA-N	446.543	6.477	5	1	IKBF	biogenic
O=C(OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1)c1ccccc1	28825001	UKODQLHYHUOQRJ-UHFFFAOYSA-N	440.672	5.033	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c2cc1F	587010626	FNGAJMHBYBEISG-UHFFFAOYSA-N	425.466	6.377	5	1	IKBF	
COc1cccc(-c2cc(CC(=O)c3ccc([N+](=O)[O-])cc3)nc3c2oc2ccccc23)c1	587363885	WLWKUBDJLCKKEJ-UHFFFAOYSA-N	438.439	5.990	5	1	IKBF	
COc1cccc(-c2cc(-c3cc([N+](=O)[O-])c(Cl)s3)nc3c2oc2ccccc23)c1	587367070	YCIJTEGKOVRGJN-UHFFFAOYSA-N	436.876	6.947	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)s1	587615709	XOCBUKUEUPCTTE-URXFXBBRSA-N	445.452	5.732	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587697759	UFSJDSXCQXEREA-QZTNRIJFSA-N	434.092	5.427	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587826101	GIPCWKAUOYTEGK-CANCMXDXSA-N	446.319	5.869	5	1	IKBF	
O=C(c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1coc2cc([N+](=O)[O-])ccc12	587279857	DUOFZUBJURIXKS-UHFFFAOYSA-N	435.741	6.504	5	1	IKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])ccc2SC2CCCCC2)Oc2c1ccc1c2CCCC1	587533123	QZYVENXRKVJVSH-HSZRJFAPSA-N	437.561	6.605	5	1	IKBF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3c([N+](=O)[O-])ccc(OCc4ccccc4)c3F)c2c1	587643156	SBIMDYBEMACPKL-INIZCTEOSA-N	432.495	7.283	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587746099	JAAPCTLWDFBATN-GTJPDFRWSA-N	442.288	5.182	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587849531	ALEHQTPQTWWPCU-YPMLDQLKSA-N	448.317	5.244	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(SC)cc2)(c2ccc([N+](=O)[O-])cc2)N1	962941431	DVCXQGDHHVRZOM-SIBVEZHUSA-N	443.572	6.014	5	1	IKBF	
COc1cc2c(cc1OC)C[N@@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@@H]1C2)OCO4	1857618984	BTZVFYMYBLNIBS-OUTSHDOLSA-N	444.551	5.193	5	1	IKBF	
O=[N+]([O-])c1ccccc1[C@H]1N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21	26825821	ZDLSKZKPNCDHHD-XUZZJYLKSA-N	435.487	5.443	5	1	IKBF	
O=c1c2ccccc2c(Cc2ccc(Cl)c(Cl)c2)nn1-c1ccc([N+](=O)[O-])cc1	40762736	AJGBXTNZRCJKSP-UHFFFAOYSA-N	426.259	5.192	5	1	IKBF	
Cc1cc(Oc2nc3c(c(C)nc4ccccc43)c(=O)n2-c2ccc(F)cc2)ccc1Cl	73197293	SZYNYMMUIJAPDL-UHFFFAOYSA-N	445.881	6.136	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12	587050491	PDTQZHFQDCXCGU-JGVFFNPUSA-N	427.085	5.812	5	1	IKBF	
C[C@H]1CCCC[C@@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174211	GIYYXONWVBDWPV-KXBFYZLASA-N	445.548	6.319	5	1	IKBF	
Cc1ccc(NC(=O)CSCCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586971396	WUDXPAOVISKTQL-UHFFFAOYSA-N	425.557	6.092	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1	587579072	YDQNNDCBWLRBCI-JYFHCDHNSA-N	439.423	5.206	5	1	IKBF	
COc1ccc(/C=C/c2cc(O)c(/C=C/c3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OC	58590826	HJDXNEHWCXVLPD-CGJKORLASA-N	433.460	5.667	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337774	NZZKKFQUDUMUCW-IIBYNOLFSA-N	441.415	6.596	5	1	IKBF	
CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(N)c23)C1	1857643861	WJGPNMJRMAKIMJ-ZDUSSCGKSA-N	428.583	5.625	5	1	IKBF	
Nc1nc(-c2cc3c(ccc4ccccc43)nc2Cl)c2ccc3c4ccccc4[nH]c3c2n1	103300130	LYEDDVVLUDSXLI-UHFFFAOYSA-N	445.913	6.868	5	1	IKBF	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccccc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103934716	FULBDKJGPMWCPB-GKVSMKOHSA-N	445.906	6.877	5	1	IKBF	
Cc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1F	587037070	DJMBYXBRQXHRJW-UHFFFAOYSA-N	436.493	6.347	5	1	IKBF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c(C2CC2)n1	587230672	WVZRBLZMKVBKBI-UHFFFAOYSA-N	443.891	5.089	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc1)[C@@H](C2)C3=O	587417985	GEKYMIPCLAITKC-SBUREZEXSA-N	437.835	5.538	5	1	IKBF	
C[C@]1(Cc2ccc(OC(F)(F)F)cc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587501573	CHJCSKKNNTWAPC-NRFANRHFSA-N	435.398	5.339	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	586974992	ZVPQZZXNCXGHRH-UHFFFAOYSA-N	433.537	5.718	5	1	IKBF	
O=C(Nc1sc2c(c1-c1nc3cc([N+](=O)[O-])ccc3[nH]1)CCC2)c1ccccc1Cl	587031924	WTVXQEFYIMEPCL-UHFFFAOYSA-N	438.896	5.594	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cccc(OCc3ccccc3)c2[nH]1	587110256	XTMYMYJDWJHKHG-UHFFFAOYSA-N	427.382	5.660	5	1	IKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1	587261714	HBDALWDXLXWIST-UHFFFAOYSA-N	444.207	5.182	5	1	IKBF	
C[C@@]1(c2cc3cc([N+](=O)[O-])ccc3o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339260	FMYIUEUXBCHIJX-UPVQGACJSA-N	433.391	5.460	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C)O2	587389994	OTPZADBDELSTKE-HSZRJFAPSA-N	441.484	5.189	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1	587777933	JZSIMOWKSXFHNI-BSEYFRJRSA-N	435.340	6.222	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c3ccccc3cc3ccccc23)N1	587814691	ICDBKQVWRDZEEI-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
O=C(O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2[C@@H](C[N+](=O)[O-])c2cccs2)cc1	1857548194	JHPPUVPEWBEKEU-INIZCTEOSA-N	426.881	5.657	5	1	IKBF	
CN(C)CC1(c2ccc(-c3c(O)cc(Cl)c4nc(O)c5c(O)cccc5c34)cc2)CC1	1857584677	YTZLTWCHDUYYKZ-UHFFFAOYSA-N	434.923	5.418	5	1	IKBF	
Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOCc2ccc([N+](=O)[O-])cc2)c1Cl	13438045	RKWMWTYLVQBARR-UHFFFAOYSA-N	446.290	5.815	5	1	IKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4cccc(Cl)c4)cc-3oc2c1	72122914	WUUFQFAILWMLIC-NFFVHWSESA-N	427.935	6.818	5	1	IKBF	
Cc1cccn2c(-c3cc(-c4ccc([N+](=O)[O-])cc4)nc(N)n3)c(-c3ccc(F)cc3)nc12	95590695	QYKZCQUMGRWYNA-UHFFFAOYSA-N	440.438	5.063	5	1	IKBF	
Clc1ccc(-c2nnc(CCc3nc4cc5nc6ccccc6nc5cc4[nH]3)o2)cc1	587075665	GSOOYDZQSHHSRG-UHFFFAOYSA-N	426.867	5.148	5	1	IKBF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)c2)c1	587236737	YTFZISIZKQSKDB-UHFFFAOYSA-N	441.534	6.487	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(Sc4ccc(F)cc4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587429101	SJCRMNQMSAMKSN-GAJHUEQPSA-N	437.448	5.382	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(C(=O)O)c([N+](=O)[O-])c3)cc1)CC2=O	587472495	IRUKKCBLRNENTO-HSZRJFAPSA-N	447.443	5.325	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587823616	QHHKWOOQFLDEOX-RXBISOJRSA-N	444.347	7.109	5	1	IKBF	
C[C@]1(c2cc(N3CCSCC3)ccc2[N+](=O)[O-])NCCc2cc(-c3ccccc3)ccc21	962659065	AKUOCQFBQQHDOK-SANMLTNESA-N	445.588	5.224	5	1	IKBF	
CC(C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CO	2356639337	NAYOIRJPBVKAOP-VMPREFPWSA-N	434.664	7.342	5	1	IKBF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c21	587030461	DZXOOXHCMDCDBE-OAHLLOKOSA-N	435.556	6.618	5	1	IKBF	
COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587422612	QTYLHPORFSZFRG-UUOWRZLLSA-N	435.863	5.256	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587747644	PCAFUCOMCYLVNS-ZSEKCTLFSA-N	444.304	5.219	5	1	IKBF	
CC(C)c1nn(C)c2c1[C@@](c1ccc(Cl)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)NCC2	962917075	KQRUYDAAUOYFRC-JOCHJYFZSA-N	445.350	5.196	5	1	IKBF	
O=c1c(-c2cccc([N+](=O)[O-])c2)nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1	1772602474	HOAGPCCBDXTJLP-UHFFFAOYSA-N	426.259	5.327	5	1	IKBF	
CCc1ccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)cc1	13660903	CLXJOQJWJXUFPP-UHFFFAOYSA-N	444.472	5.827	5	3	IKBF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)C1	82148634	HAFSGRSAYOIKMS-IRXDYDNUSA-N	437.544	5.057	5	1	IKBF	
COc1cc([C@@H]2Oc3c(cc4c5c(cc6ccccc6c35)NC4=O)O[C@H]2C)cc(OC)c1O	205839278	YZHNZYNWHIMNGO-FNODVLLQSA-N	443.455	5.183	5	1	IKBF	
COc1ccc(CN=c2nc3[nH]c4c(c(-c5ccc([N+](=O)[O-])cc5)c-3s2)CCCC4)cc1	1857604742	GAROKYWFAZGQPZ-UHFFFAOYSA-N	446.532	5.140	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C(C)(C)CCC1	28895918	XJXCCTZFWLGGBU-HPWKXKAUSA-N	436.552	6.771	5	1	IKBF	
COc1ccc2nc3cc(Cl)ccc3c(SC[C@@H]3CCCN4CCCC[C@H]34)c2c1	71294613	JMQZYBUNYNZUPH-QMHKHESXSA-N	427.013	6.407	5	1	IKBF	
O=C(c1cc2ccccc2o1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	71319449	OEXBNRRLEMEOIV-OAQYLSRUSA-N	429.407	5.472	5	1	IKBF	
CC[C@@H](C)Nc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc([N+](=O)[O-])c2)n1	82136160	OSGWLMICEDWMRM-GOSISDBHSA-N	447.539	5.313	5	1	IKBF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587111950	FUBDMGSLNCEXSN-RUZDIDTESA-N	447.460	6.288	5	1	IKBF	
CC(C)(C)[C@]1(COc2ccc([N+](=O)[O-])cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587508506	RXGVZMUTBLWLBF-XMMPIXPASA-N	443.927	5.956	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)s1	587615710	XOCBUKUEUPCTTE-XUZZJYLKSA-N	445.452	5.732	5	1	IKBF	
CCOC(=O)c1c(N)sc(-c2ccc([N+](=O)[O-])cc2)c1-c1cccc(C(F)(F)F)c1	29132549	PBTKZTKDJWOBLF-UHFFFAOYSA-N	436.411	5.768	5	1	IKBF	
CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1	58538431	XRUMFCRCPBCILD-UHFFFAOYSA-N	439.519	5.305	5	1	IKBF	
C[C@@H]1CCCC[C@@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174210	GIYYXONWVBDWPV-BEFAXECRSA-N	445.548	6.319	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](CCCc1ccc([N+](=O)[O-])cc1)(c1ccccc1)CC2=O	587472260	ZJJLXSRZZDYWBU-MHZLTWQESA-N	445.515	6.137	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587747510	ORDLREITGHPAHU-LRTDBIEQSA-N	448.336	5.110	5	1	IKBF	
CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(C)O	28521134	ITXWGBDBKNGVRH-XHCCPWGMSA-N	439.515	5.121	5	1	IKBF	in-vivo
C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)ccc1C	208988649	SXXRMKLCTXMFPH-UHFFFAOYSA-N	431.495	5.639	5	1	IKBF	
COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3cccc([N+](=O)[O-])c23)cc([N+](=O)[O-])c1O	587647851	RKLALVOCPIIOHI-UHFFFAOYSA-N	433.420	5.265	5	1	IKBF	
O=c1oc2ccc([N+](=O)[O-])cc2c(Nc2ccc3c(c2)Sc2ccccc2O3)c1[N+](=O)[O-]	5597012	FHCDFQRBIOHZAH-UHFFFAOYSA-N	449.400	5.610	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12	587064269	HMEOTULEZULSQI-UHFFFAOYSA-N	448.660	5.726	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)o1	587743994	CIQLYKMRDYHBKX-XUSGNXJCSA-N	445.288	5.688	5	1	IKBF	
COc1ccc2c(c1OC)c(-c1ccccc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4	1857543532	IKIVMRYRAJYPEE-UHFFFAOYSA-N	436.487	5.403	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1csc(-c2cccc([N+](=O)[O-])c2)n1	587609486	CPLRSKWSDIOUGC-DENIHFKCSA-N	446.440	5.127	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587847941	MYGFJLRGSYYSNK-YBTHPKLGSA-N	447.329	5.849	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc3c(=O)c4ccccc4oc3nc1C)CC2=O	587486325	BHGAWKNMDSMUKO-AREMUKBSSA-N	429.472	5.188	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])ccc1SC1CCCCC1)CC2=O	587489857	DTEBPZKPYVMIKX-JOCHJYFZSA-N	441.549	6.384	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@@H](OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)cn1	66078160	OHUPYMKANGSVHV-QGZVFWFLSA-N	428.222	5.334	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2cc1[N+](=O)[O-]	587050322	IBMUDDUTYZATCO-UHFFFAOYSA-N	444.834	6.520	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c1)O2	587387064	ZOWURUUIGWNYOK-OAQYLSRUSA-N	442.830	5.777	5	1	IKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Oc2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1	587498669	FPFIQCYZIIKMDI-DEOSSOPVSA-N	449.890	6.626	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc(-c3ccc(-c4csc(-c5ccccc5)n4)cc3)n2)cc1	1857554760	UCAWSWXSHNBWHV-UHFFFAOYSA-N	441.537	7.176	5	1	IKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CO	2356587271	FNAJVVMDXCOSFY-NDEPHWFRSA-N	434.664	7.486	5	1	IKBF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1F	587144989	UGPBUXFNDNYTDV-UHFFFAOYSA-N	425.803	5.170	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C[C@@H]1CCC[C@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1	963236652	GKKQNGUYSKUXTE-DOYXTRFRSA-N	436.552	5.386	5	1	IKBF	
COc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1C	587037059	DEGUWQUKMCPQTM-UHFFFAOYSA-N	448.529	6.216	5	1	IKBF	
C[C@@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128838	ROOULNDRDDKNFE-QMMMGPOBSA-N	448.811	5.994	5	1	IKBF	
CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-]	587337547	QBYMSIJGPDRWJG-ISKFKSNPSA-N	437.423	5.113	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587692769	LQBMBNBPFMXOER-MGNBDDOMSA-N	427.701	5.338	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1	587779183	QOYPARHTUFYOMI-SHACYNPGSA-N	435.340	6.222	5	1	IKBF	
O=c1c2ccccc2nc2n1[C@H](c1ccc([N+](=O)[O-])cc1)C2(c1ccccc1)c1ccccc1	6010035	DJGZHXCAORGNPH-RUZDIDTESA-N	445.478	5.242	5	1	IKBF	
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	26966355	AQVOTCCORNBNKJ-VLPUJBPJSA-N	430.633	6.061	5	1	IKBF	
CC[C@H](C)Nc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163802	LREPCVNRHFZKCZ-HNNXBMFYSA-N	431.521	6.053	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3cccc(F)c3)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174657	USVOEYVEVPXKIA-UHFFFAOYSA-N	449.511	5.531	5	1	IKBF	
CC(C)(C)NCC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337849	VNFWCXRDNVRQIJ-HXUWFJFHSA-N	443.431	6.842	5	1	IKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2SCc2ccco2)Oc2c1ccc1c2CCCC1	587533438	UCFMORNHTNPNPR-QFIPXVFZSA-N	435.501	6.065	5	1	IKBF	
O=C(O)[C@@H](c1cccc(Cl)c1)c1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587644727	LPPCGMQJLCUVCC-IBGZPJMESA-N	441.270	6.266	5	1	IKBF	
O=C(CC(=O)Oc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12)Nc1ccc(Cl)cc1	587644867	FGHBAAPLKPFORN-UHFFFAOYSA-N	449.850	5.331	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c3ccccc3cc3ccccc23)N1	587814688	ICDBKQVWRDZEEI-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
O=C(NCCN1CCCC1)c1cc2c3ccccc3[nH]c2c2c1[nH]c1cc(Cl)ccc12	1857559442	KDVZGJHVHJJLIM-UHFFFAOYSA-N	430.939	5.435	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1c2ccccc2c(Br)c2ccccc12	59796694	HXOHUCQOEQQZOP-QFIPXVFZSA-N	428.414	6.691	5	1	IKBF	
CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1cccnc1	95575199	WLDVWVHWOIFXAV-BYNJWEBRSA-N	439.950	6.231	5	1	IKBF	
CC(C)(C)c1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c1	587118598	PTZGBBYQYDJOPB-UHFFFAOYSA-N	443.429	5.699	5	1	IKBF	
COCCNc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1[N+](=O)[O-]	587264170	BUUQHBQOKDMINQ-UHFFFAOYSA-N	445.504	5.473	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587830274	UZKDJKMIOJEHAF-CANCMXDXSA-N	446.319	5.869	5	1	IKBF	
O=C(O)CCCCCCCCCCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1	587957149	HODITGFWUAZKDP-UHFFFAOYSA-N	432.568	6.578	5	1	IKBF	
O=c1c2ccccc2nc(-c2sc3ccccc3c2Cl)n1-c1ccc([N+](=O)[O-])cc1	1857634711	HUNLGTRHASFQPN-UHFFFAOYSA-N	433.876	5.829	5	1	IKBF	
COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C	13371141	JJVFBFRZNDECHL-ZRSCZNPVSA-N	446.675	8.862	5	1	IKBF	
C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2	101152051	BPJPUWVKKKMZBI-NHCUHLMSSA-N	444.393	5.362	5	1	IKBF	
FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587094620	FKABUDSANSPPFY-UHFFFAOYSA-N	432.327	6.364	5	1	IKBF	
FC(F)(F)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(C(F)(F)F)c1	587094791	HORODVAURAZKBG-UHFFFAOYSA-N	432.327	6.364	5	1	IKBF	
Nc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587507120	UIOHZUORJWILGU-RUZDIDTESA-N	432.451	5.104	5	1	IKBF	
COc1cc(Cc2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O	587648064	ZNAYMJYBCVNLCS-UHFFFAOYSA-N	433.420	5.265	5	1	IKBF	
COc1ccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1	49802557	JOCQGPAPUMPYTP-NRFANRHFSA-N	444.409	6.048	5	1	IKBF	
CCCC[C@@H](CC)CNC(=O)[C@@H]1CCCN1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	82193570	DWGNJLJIDWOKFK-UZLBHIALSA-N	430.574	5.020	5	1	IKBF	
O=[N+]([O-])c1cc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1[N+](=O)[O-]	587072992	BMOWYMABAMZCBV-SFQUDFHCSA-N	448.866	6.206	5	1	IKBF	
CCOC(=O)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cc([N+](=O)[O-])ccc12	587646585	WCVWVXCYNROGIR-UHFFFAOYSA-N	446.303	5.957	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1cc2cc(Br)ccc2c2ccccc12	169339364	GWROLNNXIDEEEA-DEOSSOPVSA-N	428.414	6.691	5	1	IKBF	
CCC[P@](=O)(OCC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1	169346821	SIQJWDUWLRBXMR-PMERELPUSA-N	426.413	5.145	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OC[C@@H](C)CC)cc1[N+](=O)[O-])CC2=O	587468724	CTZKDQIQOKCJIR-QKKBWIMNSA-N	443.496	5.393	5	1	IKBF	
Nc1c(Cl)cc(Cl)cc1C(=O)Oc1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12	587644582	FZLLVULPZMMFHQ-UHFFFAOYSA-N	442.258	5.851	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587814901	JCPZFGVGPMYAMI-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2ccccc12	169338435	GAUUENSWVJAVIG-YWZLYKJASA-N	441.415	6.596	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3ccc(Cl)nc3[nH]2)ccc1Sc1nc2ccccc2s1	587035464	QPDXWIPYOSDLID-UHFFFAOYSA-N	439.909	5.947	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])ccc1SCc1ccccc1)[C@@H](C2)C3=O	587453312	RMSDLUNKTVMBGR-YADARESESA-N	433.485	5.384	5	1	IKBF	
O=C1C[C@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587514558	ZQOBZOOKAZLHLV-VWLOTQADSA-N	444.443	5.291	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587845632	FBMXZKXTSOKHPA-BIBXISHDSA-N	447.329	5.849	5	1	IKBF	
COc1ccc(Oc2c(Cl)cnn(Cc3c4ccccc4cc4ccccc34)c2=O)cc1	95593930	FLPSTPONVRFOSK-UHFFFAOYSA-N	442.902	6.052	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c3ccccc3cc3cccc2c13	587601367	CXYWRMFESVXTBQ-SVEHJYQDSA-N	444.442	5.752	5	1	IKBF	
Cc1[nH]c2cccc(F)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O	587635118	DMEFMCSCMXWUIO-GMAHTHKFSA-N	444.418	5.074	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21	587750155	GWVKYKMTPFZMEA-PRWKNARSSA-N	432.293	5.166	5	1	IKBF	
CN(C(=O)c1cnc(NC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1)C1CCCCC1	82135178	SWPCKHZSMSTGIU-UHFFFAOYSA-N	437.544	5.201	5	1	IKBF	
CC[C@@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2cccc([N+](=O)[O-])c2)n1	82135480	NCTFJXYEZPETHV-GOSISDBHSA-N	447.539	5.233	5	1	IKBF	
C[C@H]1C[C@@H](C)CN(c2ncc(-c3nc4ccccc4s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1	82174610	ZPGLNPLXIFBHMD-IYBDPMFKSA-N	445.548	5.811	5	1	IKBF	
Cc1cnc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)o1	105190583	PMECRKQOYBAFAZ-QHERXFFYSA-N	433.512	5.498	5	1	IKBF	
Ic1cccc(/C=C\c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587183891	KUEHDYBTLZVKNE-HJWRWDBZSA-N	448.267	5.434	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587753773	WRVNUBVKKUIYBP-IPQOISQHSA-N	439.284	5.303	5	1	IKBF	
COc1cccc(C(=O)c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)c1	587931873	PBLGKIQGGUFZAZ-UHFFFAOYSA-N	428.491	6.776	5	1	IKBF	
Cc1ccc(CCNc2ncc(-c3nc(C)c(C)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1	82174907	RKMSFCSDMNGADP-UHFFFAOYSA-N	445.548	5.755	5	1	IKBF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)C[C@@H]2CCCC[C@@H]21	587026255	KMWOPEPIKRIZTF-IXDGSTSKSA-N	444.944	5.261	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=C\c2c3ccccc3cc3ccccc23)N1	587819749	MWSYPCVHRGJDDI-QWAAFRNLSA-N	446.363	7.183	5	1	IKBF	
CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1	3928971	WRRKXJXJKFCUCR-BMMPOPSUSA-N	427.634	5.733	5	1	IKBF	
Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C(C)C	95572331	WYEHPOJDGFEZEJ-BGABXYSRSA-N	437.522	6.026	5	1	IKBF	
Cc1ccc(-n2ccnc2SCc2nc3c4cccnc4c4ncccc4c3[nH]2)c(C)c1	586967090	WERDQRXIJJTVHK-UHFFFAOYSA-N	436.544	5.754	5	1	IKBF	
O=[N+]([O-])c1cc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1Cl	587069733	NXEIEDUIOMFHNL-ATVHPVEESA-N	438.314	6.951	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC/C2=C\c2cccc([N+](=O)[O-])c2)N1	587743583	BAEUPRJUVJVYQH-UGFWFTFYSA-N	431.305	5.493	5	1	IKBF	
Cc1ccc(-c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)o2)c([N+](=O)[O-])c1	587747091	LWYWATJNJNKEPP-QKVFXAPYSA-N	445.288	5.688	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587747194	NAGLNBPANJGNCY-JLCFBVMHSA-N	441.300	5.323	5	1	IKBF	
COc1ccc2c(c1)[C@H](c1cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c1)N(C(C)C)CC2	962090565	LRIOBCHUJMGDCH-VWLOTQADSA-N	448.519	5.244	5	1	IKBF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	586914619	ZNZWNKXWFKWLBZ-UHFFFAOYSA-N	432.439	5.428	5	1	IKBF	
Cc1ccc(-c2csc3ncnc(SCc4nc5cncc([N+](=O)[O-])c5[nH]4)c23)cc1	587038747	QTQLZELNZJBLIQ-UHFFFAOYSA-N	434.506	5.139	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc([N+](=O)[O-])cc3CC2)[C@H]1c1ccc(F)cc1	587343186	RYZDUXWPXNBVLD-ZCYQVOJMSA-N	433.435	5.116	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2NC)N1	962949340	LRCINEAVSFWRHD-DWXRJYCRSA-N	426.520	5.334	5	1	IKBF	
O=C1OCC2=C1[C@H](c1ccc(C(F)(F)F)cc1)c1c(c3cccnc3c3ncccc13)N2	299839771	UAECGRVAJZLKLN-QGZVFWFLSA-N	433.389	5.170	5	1	IKBF	
Cc1c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980013	MOEKIFHIOPMULX-UHFFFAOYSA-N	432.277	6.515	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3ccc(F)c(F)c3[nH]2)ccc1Sc1nc2ccccc2s1	587036989	CNWMJKNENFDWOZ-UHFFFAOYSA-N	440.456	6.177	5	1	IKBF	
c1ccc(C2SCCS2)c(OCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587039243	DJCWWWQNFSOQNZ-UHFFFAOYSA-N	430.558	5.717	5	1	IKBF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587247097	GQWYDTVIQJTINK-UHFFFAOYSA-N	431.499	6.074	5	1	IKBF	
COc1cccc(-c2cc(-c3cccc(OC)c3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587363979	XZPJBBKNWKVIBM-UHFFFAOYSA-N	426.428	6.240	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])c(Cl)cc1Cl	587543477	KNSFAXLLVIDVBS-YLJYHZDGSA-N	432.215	5.310	5	1	IKBF	
Cc1c(-n2cccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cccc1[N+](=O)[O-]	587744976	IQOMLHYCWMPYGC-LAJNKCICSA-N	444.304	5.219	5	1	IKBF	
O=[N+]([O-])c1cnc(Nc2ccc3ncsc3c2)nc1Nc1ccc(Cl)c(Cl)c1	64503902	BKMTVYUWYLRIAF-UHFFFAOYSA-N	433.280	5.789	5	1	IKBF	
c1cc(Nc2nc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cs2)c2cccnc2c1	587017467	LHVRANIYRTUGAN-UHFFFAOYSA-N	443.535	7.285	5	1	IKBF	
C[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325258	DAZXJJBTTXIDNK-UNMCSNQZSA-N	427.815	5.367	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	587609915	FAUTTWKZAHNJGR-QPPBQGQZSA-N	445.452	5.732	5	1	IKBF	
Cc1ccc(C)c(COc2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)cc2Cl)c1	653871645	NDCMTEDPOLDORE-UHFFFAOYSA-N	449.894	6.178	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(C)c1[N+](=O)[O-]	587267523	LZXSBARJPDICAV-UHFFFAOYSA-N	433.365	5.158	5	1	IKBF	
C[C@]1(CSc2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369976	SHJJDYAPUYABLV-FYYLOGMGSA-N	439.464	5.349	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc3ccc4cccc5ccc1c3c45)O2	587406329	GFHKDRTWYSPWIL-LJAQVGFWSA-N	449.506	6.200	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](CCCc1ccc([N+](=O)[O-])cc1)(c1ccccc1)CC2=O	587472259	ZJJLXSRZZDYWBU-HHHXNRCGSA-N	445.515	6.137	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2cc(SC)ccc2c2cc(SC)ccc12	169327308	YGPOSCMASBBWMP-AREMUKBSSA-N	441.706	7.372	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)cc1	587271395	BJOHIUXRBKUFEL-UHFFFAOYSA-N	433.427	6.027	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544139	LZHNOQDHESKLKR-UGKGYDQZSA-N	425.824	5.221	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2nc1O	1857771749	DZBGEEBGGVJGST-HXUWFJFHSA-N	431.385	5.225	5	1	IKBF	
C[C@@H](COc1ccccc1)OC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	3648409	NEGULEIQDBJMRM-KRWDZBQOSA-N	436.489	5.011	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	49803862	OKFXILKFTJTOKG-FQEVSTJZSA-N	448.828	6.693	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1c2ccccc2c(Br)c2ccccc12	59796695	HXOHUCQOEQQZOP-JOCHJYFZSA-N	428.414	6.691	5	1	IKBF	
Cc1nc2ccccc2c2nc(Oc3ccccc3Cl)n(-c3ccc(F)cc3)c(=O)c12	73197670	MKVYSJRSCZAZQA-UHFFFAOYSA-N	431.854	5.827	5	1	IKBF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587086891	NTJVHRBFKHMRDA-SREVYHEPSA-N	446.269	5.641	5	1	IKBF	
COc1ccc(-c2nc(NCc3cccc([N+](=O)[O-])c3)sc2Cc2ccccc2)cc1	210750087	NESMXODMPPSDIH-UHFFFAOYSA-N	431.517	5.930	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Cl)c3cccnc23)cc1NN1CCCCC1	15935105	WXXHDMNVRJCWCC-UHFFFAOYSA-N	443.847	5.310	5	3	IKBF	
O=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2C[C@@H]1CCCN2CCCC[C@H]12	5544525	JEPXPZWLLINUPA-PGRDOPGGSA-N	438.959	5.453	5	1	IKBF	
Cc1cnc(-c2cnc(NCc3ccc(C(C)(C)C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174377	FJFMTDQJIDROMR-UHFFFAOYSA-N	443.507	5.925	5	1	IKBF	
Cc1ccc2nc(-c3ccccc3N3C(=O)CS[C@H]3c3ccc([N+](=O)[O-])cc3)[nH]c2c1	103209686	BKCQBTLYPQGILE-QHCPKHFHSA-N	430.489	5.225	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587746879	LOYWPZDLADSDOE-XUSGNXJCSA-N	442.288	5.182	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(C(Cl)=Cc2ccccc2)cc1C(Cl)=Cc1ccccc1	2356861073	SIGAOLLEFXESBW-UHFFFAOYSA-N	441.270	6.977	5	1	IKBF	
O=C(Nc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1O	29217016	AMNPPNGGXAFVMF-UHFFFAOYSA-N	435.288	6.011	5	1	IKBF	
CC[N+](C)(CC)CCO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1	34778406	BIQVZNLCZTYMPP-BTGNDISDSA-N	432.713	5.818	5	1	IKBF	
O=C(Cn1c2ccccc2c(=O)c2cc(Cl)ccc21)Nc1cccc(C(F)(F)F)c1	34859861	TUQFLYYCJMNHAF-UHFFFAOYSA-N	430.813	5.466	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(F)cc([N+](=O)[O-])c3OC)nc3c2oc2ccccc23)c1	587361052	VPHMLUDSHNFGHW-UHFFFAOYSA-N	444.418	6.380	5	1	IKBF	
Cc1nc2c(OCc3c(Cl)ccc([N+](=O)[O-])c3Cl)cccn2c1Br	13778257	ORKHSKGMZMXCSI-UHFFFAOYSA-N	431.073	5.199	5	1	IKBF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587241357	URKJTDIBCWKWPF-UHFFFAOYSA-N	430.515	6.269	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587826102	GIPCWKAUOYTEGK-SHZVTRLKSA-N	446.319	5.869	5	1	IKBF	
CC[C@]1(CSc2ccccc2[N+](=O)[O-])N[C@H](C)Cc2cc(Br)c(F)cc21	587841906	CMPMVDKKZWSJNM-CWTRNNRKSA-N	439.350	5.428	5	1	IKBF	
O=c1cc(-c2cccc(Cl)c2)oc2cc3oc(-c4cccc(Cl)c4)cc(=O)c3cc12	103198869	WTBOQTPQGYKSEM-UHFFFAOYSA-N	435.262	6.540	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1Sc1nc2ccccc2s1	587035141	LYZDBAYENJLZMH-UHFFFAOYSA-N	440.897	5.294	5	1	IKBF	
CC(C)c1ccc([C@H](C(=O)O)c2c(-c3ccc(Cl)cc3)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587645072	UGMZEBQCGXOZLJ-QFIPXVFZSA-N	448.906	6.736	5	1	IKBF	
O=[N+]([O-])c1ccccc1[C@@H]1N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21	26825817	ZDLSKZKPNCDHHD-URXFXBBRSA-N	435.487	5.443	5	1	IKBF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587247910	XMYVKVSJJZFRGM-UHFFFAOYSA-N	431.499	6.074	5	1	IKBF	
CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CO	2356639336	NAYOIRJPBVKAOP-URLMMPGGSA-N	434.664	7.342	5	1	IKBF	
FC(F)(F)Oc1cccc(CSCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587123025	QNGZPZGHRROREA-UHFFFAOYSA-N	440.450	5.991	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)o1	587265154	PDCCMIUCTDZYSZ-UHFFFAOYSA-N	441.287	6.436	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c1)O2	587383304	AOMLSFLQDYBHII-DEOSSOPVSA-N	436.439	5.084	5	1	IKBF	
COc1ccc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2C)c(OC)c1	587929307	MNKHSVVIYKBYKZ-UHFFFAOYSA-N	444.534	7.529	5	1	IKBF	
CC[C@]1(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CC(=O)c2ccccc2C1	587962311	XFNMKNNMNXXVAY-HXUWFJFHSA-N	428.286	5.002	5	1	IKBF	
CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O	2356651200	FUIUCBAOBOEADA-UHFFFAOYSA-N	430.632	8.550	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncccc1C(F)(F)F	31458327	NJKLNLZJYFVDLF-UHFFFAOYSA-N	430.648	5.333	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ccc4ccccc4c3c2)N1	587815611	OAAGOERPFKBPJN-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2c([N+](=O)[O-])c(Br)ccc2[nH]1	587066003	CZYYVPFKCFDTPT-UHFFFAOYSA-N	431.677	5.653	5	1	IKBF	
Cc1cc2c(cc1F)[C@@H](c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1)NCC2	962150265	YVLRSGJWYMTKFE-NRFANRHFSA-N	437.437	5.056	5	1	IKBF	
CCCC[N+](C)(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1	34663434	XBHNGFNRRMMONL-FLWNBWAVSA-N	428.640	7.311	5	1	IKBF	in-vivo
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	36188633	AQVOTCCORNBNKJ-BDLVARCESA-N	430.633	6.061	5	1	IKBF	
Cc1c(-c2nc3cc(Br)cc(Cl)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980244	TZLMGIJGABLASW-UHFFFAOYSA-N	445.498	5.625	5	1	IKBF	
CC(C)n1c(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc(Br)c1Br	587004866	AIXCXPREUFQOPZ-UHFFFAOYSA-N	428.084	5.046	5	1	IKBF	
Cc1cc2[nH]c(/C=C/c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)nc2cc1[N+](=O)[O-]	587087470	REPLWMJQNOONHT-BQYQJAHWSA-N	442.306	5.810	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587751973	PDVFKKRGKAYFEG-PRWKNARSSA-N	431.261	5.380	5	1	IKBF	
CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(N)c23)C1	1857643860	WJGPNMJRMAKIMJ-CYBMUJFWSA-N	428.583	5.625	5	1	IKBF	
N=C1S/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1	98085054	ODZIYCKBBKOIDY-YAPNPGLHSA-N	442.909	5.427	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc12	169339205	STVQJPWGIHNZPH-SZNDQCEHSA-N	442.308	6.884	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586969052	MVUBDNFOFSHRSD-UHFFFAOYSA-N	431.827	5.300	5	1	IKBF	
CC(C)(Cl)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1	587007299	BVEVLHVJDSMPTN-UHFFFAOYSA-N	448.862	5.319	5	1	IKBF	
CCN(Cc1ccccc1)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc([N+](=O)[O-])cc1	82150037	CZAUAWSULONREP-UHFFFAOYSA-N	445.523	5.069	5	1	IKBF	
OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23	299838668	VUXAGJJIFQSYQC-KGBXRZFHSA-N	442.647	5.830	5	1	IKBF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c(F)c2)c1	587147104	GREINBKCCXRCJW-UHFFFAOYSA-N	441.802	5.304	5	1	IKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)O	2356706336	BYAHRWHPJGQKPV-MHZLTWQESA-N	448.647	7.578	5	1	IKBF	
Cc1oc(-c2cnc(NCC3CC3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1	82163549	WYKGRGRABIREEZ-UHFFFAOYSA-N	427.464	5.504	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(Cl)cc3s2)cc1	103195975	CEZFPRNWAQLBKL-UHFFFAOYSA-N	449.883	5.054	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c1)O2	587391317	UZTLVIHRGSZKEX-DEOSSOPVSA-N	446.503	6.282	5	1	IKBF	
CCC[C@@H](CC1(c2nc3cncc([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781632	LYWGABGMOJQJJK-SFHVURJKSA-N	436.512	5.228	5	1	IKBF	
CCCCCCN(CCCCCC)C[C@H](O)c1cccc2c1cc(Cl)c1ccccc12	5106016	IBESNNWPPQNXQS-NDEPHWFRSA-N	440.071	8.142	5	1	IKBF	
C[N+]1(CC2CCCCCCC2)CCC(NC(=O)c2c3ccccc3cc3ccccc23)CC1	13862627	KJKAYCQJTLWQKJ-UHFFFAOYSA-O	443.655	6.692	5	1	IKBF	
CC(C)n1c(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc(Br)c1Br	587005125	ODMZFPVVSZJUFS-UHFFFAOYSA-N	428.084	5.046	5	1	IKBF	
Cc1ccc2c3c(c4c(nc13)CC(=O)C[C@@H]4c1ccc([N+](=O)[O-])cc1)-c1ccccc1C2=O	587097408	HAZOIEJMFLQXMR-OAQYLSRUSA-N	434.451	5.310	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c12	587123635	FFHADJMMBAJZRL-ZZXKWVIFSA-N	444.232	6.016	5	1	IKBF	
COc1ccc2c(c1)[C@@](C)(c1cc(F)c(Br)cc1[N+](=O)[O-])N(C(C)C)CC2	962092102	MJFWEXQSXNBMLN-FQEVSTJZSA-N	437.309	5.035	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c1	963107539	RVQZUPKGAUJMOV-UUOWRZLLSA-N	438.499	6.134	5	1	IKBF	
CC(C)Cc1ccc([C@@H](C)c2nnc3sc(-c4ccc([N+](=O)[O-])cc4Cl)nn23)cc1	103218450	DGORSMRXMUWNIJ-CYBMUJFWSA-N	441.944	5.765	5	1	IKBF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)ccc12	586919213	XFCBUYCMKBPAII-UHFFFAOYSA-N	427.844	5.153	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc3cccc1c23	587103844	BQCCGFQZYJNERF-UHFFFAOYSA-N	435.483	6.012	5	1	IKBF	
FC(F)(F)c1ccc(-c2nnn(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)n2)cc1	587113787	LLUPLCLNIFYNII-UHFFFAOYSA-N	444.420	5.590	5	1	IKBF	
Cc1cccc(-c2cc(C(=O)c3coc4cc([N+](=O)[O-])ccc34)c3cccc(Cl)c3n2)c1	587279787	ARLDCQVOJQBGMQ-UHFFFAOYSA-N	442.858	6.749	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587714544	VVPRIHMMTPPMSX-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
COc1cccc(OCc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c1	587782626	VXIDAKHUYQQKMZ-UHFFFAOYSA-N	432.483	5.914	5	1	IKBF	
O=C(Cc1ccc(Cl)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	28571175	CMFSZCCRKAIYJZ-LJQANCHMSA-N	425.897	5.230	5	1	IKBF	
Cc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1[N+](=O)[O-]	43073514	BSMLWIGEXXNHOZ-UHFFFAOYSA-N	445.547	5.351	5	1	IKBF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1	82134413	KPQKNJJQZLVHGR-IIBYNOLFSA-N	437.544	5.105	5	1	IKBF	
Cc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586880436	PIBPUYUUNZKQBJ-UHFFFAOYSA-N	430.467	6.000	5	1	IKBF	
Clc1ccc(-c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)ccc2Cl)cc1	587047545	KODFEZSWOAXLLE-UHFFFAOYSA-N	441.321	7.300	5	1	IKBF	
Clc1cnn2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc(-c3ccccc3)nc12	587081687	UBNPKMPNVGQXOC-UHFFFAOYSA-N	447.889	5.689	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@H](C)Cc2cc(Br)c(F)cc21	587750151	GWVKYKMTPFZMEA-BIBXISHDSA-N	432.293	5.166	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2	28825408	AIECXAGTKDCJRA-WCRBZPEASA-N	444.393	5.362	5	1	IKBF	
CC(C)(C)OC(=O)CNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12	299855627	BBSOZCBPHAAQLU-JLHYYAGUSA-N	445.950	6.360	5	1	IKBF	
O=[N+]([O-])c1cncc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12	587065038	YRYLZAJLBCVBRQ-UHFFFAOYSA-N	433.855	5.220	5	1	IKBF	
CCOC(=O)Cc1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1	587135947	SRKCCVBBCCMNMO-UHFFFAOYSA-N	433.439	5.358	5	1	IKBF	
O=C1C[C@H](c2cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587508927	GPDHVFFYKVTIQP-HSZRJFAPSA-N	445.471	5.465	5	1	IKBF	
O=C(O)c1cccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c([N+](=O)[O-])c2)c1	587512224	WEMSBOWQZBKQQU-XMMPIXPASA-N	443.455	5.545	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2c2ccc([N+](=O)[O-])cc2)cc1	103215849	MPMBAEFJMDSSAB-VWLOTQADSA-N	438.443	6.012	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Br)o1)O2	587375509	DHTUWNRXSZIOGL-IBGZPJMESA-N	443.253	5.214	5	1	IKBF	
O=C1C[C@@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587510428	KQGDFEZTPHAUHF-HYBUGGRVSA-N	436.464	5.444	5	1	IKBF	
C[C@@H]([C@@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)N(C)C	28345051	ATRBKKFCGWCOAE-BVZFJXPGSA-N	430.508	5.063	5	1	IKBF	
O=C(CCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1	66102710	OFJBQIDHQDBFPW-UHFFFAOYSA-N	445.519	5.011	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163919	YQZTTYREFSIJIT-UHFFFAOYSA-N	449.898	5.632	5	1	IKBF	
O=C(Nc1nc(Cc2nc3c4cccnc4c4ncccc4c3[nH]2)cs1)c1cccs1	587019615	REWXGIPNKAUSKR-UHFFFAOYSA-N	442.529	5.020	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	587576957	QGRMXHGVZYPHFV-JYFHCDHNSA-N	439.423	5.670	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12	587782252	KLQXJEMNBAZIPP-UHFFFAOYSA-N	440.253	5.185	5	1	IKBF	
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	28759544	AQVOTCCORNBNKJ-OLDARXRGSA-N	430.633	6.061	5	1	IKBF	
Cc1oc(-c2cnc(N(C)CC(C)C)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1	82174244	MOSAUVHIOGRIQT-UHFFFAOYSA-N	443.507	5.774	5	1	IKBF	
CC[C@H](NC(=O)c1ccc2c(ccn2C(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1	206011789	KXFYOAMQCYPUDS-QFIPXVFZSA-N	427.460	5.119	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1	587579074	YDQNNDCBWLRBCI-ZEQKJWHPSA-N	439.423	5.206	5	1	IKBF	
C[C@@]1(Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccsc2CCN1Cc1ccco1	962711645	UEKWBRAUOUWRAY-HXUWFJFHSA-N	436.455	5.784	5	1	IKBF	
C[C@]1(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2S1	1772644502	CJZXHRANGXJQKP-LJQANCHMSA-N	435.427	5.421	5	1	IKBF	
O=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2C[C@@H]1CCCN2CCCC[C@@H]12	5544528	JEPXPZWLLINUPA-AVRDEDQJSA-N	438.959	5.453	5	1	IKBF	
C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1	13862622	XRGRFIJPNWJGGI-UHFFFAOYSA-O	447.643	6.010	5	1	IKBF	
COc1ccc(S(=O)(=O)Oc2c3cccc(Cl)c3cc3c(Cl)cccc23)cc1	28826870	OGDWBJODPXLKPC-UHFFFAOYSA-N	433.312	6.076	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2c(Cl)c(Cl)ccc2c2cc(C(F)(F)F)ccc12	169337897	QQXDSERIDGKBMY-XCLFUZPHSA-N	442.308	6.884	5	1	IKBF	
Cc1ccc(-c2nc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c(C)s2)cc1	587012643	DNRAXNQPDCYFFG-UHFFFAOYSA-N	429.299	5.641	5	1	IKBF	
CN(c1ccc(-c2csc(-c3c4ccccc4cc4ccccc34)n2)cc1)S(C)(=O)=O	587923720	IBOQHJVSWDBFDW-UHFFFAOYSA-N	444.581	6.179	5	1	IKBF	
Cc1[nH]c2ccccc2c1-c1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]1	49112111	GEUKEQAMORSMKF-UHFFFAOYSA-N	439.431	6.017	5	1	IKBF	
Cc1oc(-c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1	82174085	RQUOOBCVMXEWPZ-UHFFFAOYSA-N	441.491	6.037	5	1	IKBF	
O=C1C[C@@H](c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587510063	URHMUWUAVBJCGT-DEOSSOPVSA-N	433.435	6.112	5	1	IKBF	
COc1ccc2c(c1OC)C[N@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@H]1C2)OCO4	1857606578	YIOYIDNMGMLLPO-FUFSCUOVSA-N	444.551	5.193	5	1	IKBF	
C[C@H]1CC[C@H]2Oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@@H]2C1	4149946	OPSSAWZOAYLHQW-OSGPJOMKSA-N	438.505	5.213	5	1	IKBF	
CC(C)=CCc1c(O)cc2oc3ccc4c(c3c(=O)c2c1O)[C@H]1C=C(C)CC[C@H]1C(C)(C)O4	13370432	VWYQRPROZXSCIQ-ZWKOTPCHSA-N	446.543	6.477	5	1	IKBF	biogenic
C[N+](C)(C)c1ccc(C(=O)N2Cc3ccccc3[C@H](c3ccccc3)c3ccccc32)cc1	42988516	IATFCMAUFHBCHY-LJAQVGFWSA-N	433.575	6.224	5	1	IKBF	
NCCCc1cc2c(-c3cccc(Cl)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12	28956058	IFQHGVLHYCCRIR-UHFFFAOYSA-N	428.923	5.283	5	1	IKBF	
Cc1c(Br)cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2c1C	587272111	JZVLQDUIVBQQRZ-UHFFFAOYSA-N	438.281	6.310	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587549765	RNDMDFHCMDCJJZ-FXAWDEMLSA-N	431.322	5.022	5	1	IKBF	
COc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1	27075665	GMWASAHPWUGSSS-UHFFFAOYSA-N	437.604	6.044	5	1	IKBF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587241296	SNFOOIIOMHLKJE-UHFFFAOYSA-N	428.539	7.479	5	1	IKBF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(Oc3ccc(C=O)cc3OC)c2c1	587644042	ZLPITJOZQMFXTB-INIZCTEOSA-N	444.487	6.870	5	1	IKBF	
COc1ccc(-c2ccc([C@H]3c4ccsc4CCN3Cc3cccnc3)o2)c([N+](=O)[O-])c1	962992479	GRPVZGAXXQTTSB-XMMPIXPASA-N	447.516	5.468	5	1	IKBF	
COc1cc2[nH]c3cc(OCc4ccc(OC(F)(F)F)cc4)ccc3c(=O)c2cc1Cl	1911573249	JZCDZVRPAHICJV-UHFFFAOYSA-N	449.812	5.821	5	1	IKBF	
C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC[N+](C)(C)C)[C@@H]2CC[C@]1(Cl)C3	169329610	WNTNKYJCNVHMOM-YORVOTMQSA-N	425.077	5.646	5	1	IKBF	
Cc1c(Cl)cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(O)c1[N+](=O)[O-]	586986335	RATKQLZKZGFLJL-UHFFFAOYSA-N	432.819	5.394	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccc(F)cc3c3ncccc23)N1	587731205	KUADWFNTVRONKL-RKFFSXRUSA-N	440.291	5.447	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587749159	XPJMRVNZBHGMMG-BIBXISHDSA-N	431.261	5.380	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587815895	QZXJEIFITJSKKN-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1	1857544733	OOWUCZZRHVPBRQ-UHFFFAOYSA-N	447.476	5.102	5	1	IKBF	
CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)cc4c(c3c(=O)c2c1O)C=CC(C)(C)O4	238746756	SKGCJCHTGOXQBS-UHFFFAOYSA-N	446.543	6.559	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587712066	NJNHLSNGBKFGAE-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1c[nH]c2c([N+](=O)[O-])cccc12	961777842	OJCHYNLGZXWBEU-QHCPKHFHSA-N	448.523	5.317	5	1	IKBF	
Brc1ccc2c(cnn2CCc2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587003689	WIBYZMHKEZOAHV-UHFFFAOYSA-N	441.332	6.224	5	1	IKBF	
O=c1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2[nH]c2cc(Cl)cc(Cl)c12	1911584502	ZMJSJXJHPQRANL-UHFFFAOYSA-N	440.204	6.679	5	1	IKBF	
CCCCCc1nc(-c2cnc(N3CCCCC3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163645	QZRSGJXKLVAODM-UHFFFAOYSA-N	435.528	5.738	5	1	IKBF	
C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2	101151828	AWOHFPFOFIIQDJ-NHCUHLMSSA-N	444.393	5.362	5	1	IKBF	
O=Cc1ccc(Oc2c(-c3ccc(Cl)c(Cl)c3)[nH]c3cccc([N+](=O)[O-])c23)cc1	587644462	DYJGGQOVXVWNRW-UHFFFAOYSA-N	427.243	6.655	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587752334	RDQACEGOTKIMRP-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
O=[N+]([O-])c1cc(Cn2c(SCc3ccccc3)nnc2-c2ccccc2)cc([N+](=O)[O-])c1	1857608795	JQYUUJZCSUQDCK-UHFFFAOYSA-N	447.476	5.102	5	1	IKBF	
Cc1coc2c3ccc4c(c3c3nc(-c5ccc(C(F)(F)F)cc5)[nH]c3c12)CCCC4(C)C	1857774139	PHKBSDRBWQJHMV-UHFFFAOYSA-N	448.488	8.070	5	1	IKBF	
O=C(OCc1ccccc1)c1coc(-c2ccc([N+](=O)[O-])cc2OCc2ccccc2)n1	49067471	XTIHQOVBMBYNPF-UHFFFAOYSA-N	430.416	5.186	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3ccc(F)cc3)nc2-c2cccc([N+](=O)[O-])c2)s1	82163430	IIHAXXKFLIITMH-UHFFFAOYSA-N	449.511	5.531	5	1	IKBF	
c1ccc2nc3cc4[nH]c(Cn5c(-c6cscn6)nc6ccccc65)nc4cc3nc2c1	587030100	XTDQJCKXLWMBOS-UHFFFAOYSA-N	433.500	5.181	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587577994	VMFJMOBWJFUAEI-RCZVLFRGSA-N	443.411	5.572	5	1	IKBF	
O=C(CC(=O)Oc1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12)Nc1ccc(Cl)cc1	587644951	GKINUNXLEAWSPE-UHFFFAOYSA-N	449.850	5.331	5	1	IKBF	
COc1ccc2c(c1)[C@H](c1ccc(SCc3ccccc3)c([N+](=O)[O-])c1)N(C(C)C)CC2	962094831	XTBCLGZTHJWRHC-SANMLTNESA-N	448.588	6.252	5	1	IKBF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919865	CBUTYIFUBFYRRF-XNZKQLDXSA-N	433.677	6.724	5	1	IKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587692772	LQBMBNBPFMXOER-MLCYQJTMSA-N	427.701	5.338	5	1	IKBF	
N=C(NO)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	114963832	CXELDPMLNQOELV-UHFFFAOYSA-N	446.432	6.169	5	1	IKBF	
Cc1cc2[nH]c(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)nc2cc1[N+](=O)[O-]	587082402	MUYFMTZEAOMZDO-UHFFFAOYSA-N	430.851	6.021	5	1	IKBF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)c1cccc(Cl)c1	587070034	FBWGYKNCRNABPS-AWEZNQCLSA-N	434.855	5.072	5	1	IKBF	
CC(=O)Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587628289	RGGXRGKZIOOMFL-UHFFFAOYSA-N	432.276	5.706	5	1	IKBF	
CC(C)=CCc1c2c(c3oc4c(C(C)(C)O)cc(O)cc4c(=O)c3c1O)C(C)(C)[C@@H](C)O2	14693238	UZFQFSWIIKYKFR-CYBMUJFWSA-N	438.520	5.152	5	1	IKBF	biogenic
Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccc([N+](=O)[O-])c3)c12	45374797	CEAUXBCHONRDKV-UHFFFAOYSA-N	425.396	5.654	5	1	IKBF	
O=c1nc2c3cccc4c(N5CCSCC5)ccc(c-2c1NCCCc1ccccc1)c43	95596887	UIMDYSCARYVYQT-UHFFFAOYSA-N	439.584	5.327	5	1	IKBF	
Cn1c2nc3ccccc3c-2c(Nc2ccc(CCO)cc2)c2cc(Br)ccc21	103172630	IAJVPCWWRWTZSR-UHFFFAOYSA-N	446.348	5.872	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587748672	BAURNELOIBEDEC-QKVFXAPYSA-N	442.288	5.182	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21	587752900	UMECEUIEDJYAMT-PRWKNARSSA-N	432.293	5.166	5	1	IKBF	
O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1	58583876	JJPXEFKUBDVJJP-UHFFFAOYSA-N	433.895	5.823	5	1	IKBF	
O=C(Cc1ccccc1)Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)s1	299831466	QABYWFYBCWBHAN-UHFFFAOYSA-N	432.461	5.087	5	1	IKBF	
CC(C)Oc1ccc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1	587056067	SIJAUOQFEBJZIM-IBGZPJMESA-N	430.892	5.039	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2=O	587468171	BNYKBPKWIBFSRJ-MBSDFSHPSA-N	440.452	5.223	5	1	IKBF	
C[C@@]1(c2ccc3cc4ccccc4cc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604053	UGPFUFFMTVINGM-WNJJXGMVSA-N	432.475	6.576	5	1	IKBF	
CCCCCCN(c1ccccc1)c1nc2nonc2nc1Nc1cccc([N+](=O)[O-])c1	82053304	OYACHDXTFJUTJY-UHFFFAOYSA-N	433.472	5.383	5	1	IKBF	
CCCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174037	QCRYYISLZSOULM-UHFFFAOYSA-N	431.521	6.054	5	1	IKBF	
Cc1c2ccccc2c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc12	587604543	WTJPSRMLIFQXFR-GGXMVOPNSA-N	432.475	6.710	5	1	IKBF	
CCOC(=O)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cccc([N+](=O)[O-])c12	587646245	MDVFSKIAEOFMKT-UHFFFAOYSA-N	446.303	5.957	5	1	IKBF	
O=c1oc2ccc3ccccc3c2cc1-c1ccc2c(=O)oc3ccc(Cl)cc3c2n1	103187484	GVIRUSRKCCXDQL-UHFFFAOYSA-N	425.827	5.921	5	1	IKBF	
CCC[C@@H](CC1(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781290	ICFHOULGFYNRDM-IBGZPJMESA-N	435.524	5.833	5	1	IKBF	
O=C1c2cc(F)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Br)cc1F	653831378	IMTYSNSPCDNDMX-UHFFFAOYSA-N	447.191	5.720	5	1	IKBF	
Nc1ccc2c3c1[C@]1(c4ccccc4CC[C@H]1c1ccc([N+](=O)[O-])c4ccccc14)N(CC3)C2	962948626	BDQYKNKGOCJTBT-ABYGYWHVSA-N	447.538	5.676	5	1	IKBF	
CCC[C@@H](CC1(c2nc3cccc([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781627	LWCAEHCMWQNRGX-IBGZPJMESA-N	435.524	5.833	5	1	IKBF	
O=[N+]([O-])c1cccc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	27527111	JRNWVEJTBSFZTD-SXOMAYOGSA-N	428.532	5.406	5	1	IKBF	
O=C1c2cccc(Cl)c2C(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c(Cl)cccc21	64453940	PVQHURZPVCSKRQ-UHFFFAOYSA-N	443.242	5.729	5	1	IKBF	
CCCOCCCNc1ncc(-c2nc3ccccc3s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163420	IZNJLHKTKJRQJK-UHFFFAOYSA-N	449.536	5.557	5	1	IKBF	
Oc1ccc(-c2oc3cc(O)cc4c5c(-c6ccc(O)cc6)oc6cc(O)cc(c2c34)c65)cc1	140181363	HEKQJCDXSSPYAW-UHFFFAOYSA-N	448.430	7.080	5	1	IKBF	
FC(F)(F)c1cc(Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc(C(F)(F)F)c1	587110339	RRVJXWJCMWAIJM-UHFFFAOYSA-N	446.354	6.288	5	1	IKBF	
COc1cc2c(cc1[N+](=O)[O-])[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342437	NLRDLGABPSCOSM-UKILVPOCSA-N	449.434	5.039	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)CC2=O	587461028	IYAKGEDUQUFVCX-OAQYLSRUSA-N	427.840	5.873	5	1	IKBF	
O=C1c2ccccc2C(=O)N1c1c(-c2ccccc2[N+](=O)[O-])[nH]c2cc(Cl)c(F)cc12	587631615	QQJPYLMAALAUIK-UHFFFAOYSA-N	435.798	5.336	5	1	IKBF	
C[C@H](COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1	27879631	LUEBFZCGHIJFKT-OAHLLOKOSA-N	442.518	5.072	5	1	IKBF	
N=C1S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1	98084536	MECJQICLLIKJNG-YAPNPGLHSA-N	442.909	5.427	5	1	IKBF	
Cc1nc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C	105190587	DFEZYCAUYVWYFC-SMIBBHEZSA-N	447.539	5.806	5	1	IKBF	
COc1ccc2nc(NCCCNC(=O)Nc3ccccc3)c3c4ccccc4[nH]c3c2c1	169348185	YZXGGOGIYBCULD-UHFFFAOYSA-N	439.519	5.502	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2NC)N1	962949346	LRCINEAVSFWRHD-QYBDOPJKSA-N	426.520	5.334	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccc(Cl)c2Cl)cc1NN1CCCCC1	15936232	PDOOULHFSWLNES-UHFFFAOYSA-N	427.244	5.415	5	3	IKBF	
Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)cc5C(F)(F)F)c4c3c2)cn1	71319127	QIOIARAAQRUJPM-UHFFFAOYSA-N	438.384	5.097	5	1	IKBF	
O=c1c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587172552	IAWQRVYQZRKJRB-UHFFFAOYSA-N	437.449	6.464	5	1	IKBF	
O=[N+]([O-])c1ccc(Nc2cccc3c4cc[nH]c(-c5ccccc5)c-4nc23)c([N+](=O)[O-])c1	102852170	BQMYHZPLPBNLKG-UHFFFAOYSA-N	425.404	5.895	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12	587050489	PDTQZHFQDCXCGU-HTQZYQBOSA-N	427.085	5.812	5	1	IKBF	
C[C@@]1(c2cc3ccccc3c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356738	RLVUOYJIDOEELN-DGPALRBDSA-N	448.493	7.112	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccc(F)cc3)nc2-c2cccc([N+](=O)[O-])c2)sc1C	82163431	GYUBHQLYCYSFEG-UHFFFAOYSA-N	449.511	5.586	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccc(F)cc3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174077	VRFBXIPDPAZEEE-UHFFFAOYSA-N	433.443	5.117	5	1	IKBF	
Cc1ccc2c3c(cc(-c4cc(Br)ccc4[N+](=O)[O-])nc13)-c1ccccc1C2=O	586993760	NRUNQTVILYIIKK-UHFFFAOYSA-N	445.272	6.092	5	1	IKBF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587112493	HRPCLODMPLDTGY-VIFPVBQESA-N	428.208	5.599	5	1	IKBF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587202742	HDJWFYSJHKQSCS-UHFFFAOYSA-N	436.515	6.386	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)/C(=C\c2cccc([N+](=O)[O-])c2)CC3)c1	587361961	DCNUIHNIXZWKRY-RGEXLXHISA-N	448.478	7.052	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCc1ccc([N+](=O)[O-])cc1)CC2=O	587471447	QJFHGFNYNQYDHY-XMMPIXPASA-N	433.460	5.538	5	1	IKBF	
O=C1C[C@@H](c2ccc(Oc3cccc(Cl)c3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587501747	QQIDOZNVRIRARP-DEOSSOPVSA-N	449.890	6.626	5	1	IKBF	
CCC[C@H](CC1(c2nc3cccc([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781628	LWCAEHCMWQNRGX-LJQANCHMSA-N	435.524	5.833	5	1	IKBF	
COc1ccc(C2(c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)CC3(CCC3)C2)cc1	587938574	XOYSOOWQUKQKMF-UHFFFAOYSA-N	442.313	5.492	5	1	IKBF	
O=C(c1ccc(Nc2ccccc2[N+](=O)[O-])c(Cl)c1)N1CCC(N2CCCCC2)CC1	299864806	MXFGUUJJBZELNX-UHFFFAOYSA-N	442.947	5.082	5	1	IKBF	
C[C@]1(c2cc3cc([N+](=O)[O-])ccc3o2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962948748	BTTKMXKYTGZAQR-NRFANRHFSA-N	446.425	5.275	5	1	IKBF	
COc1ccc(Cl)c2c1CCN[C@]2(c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	963257061	GLSSBDQWVLHTDK-JOCHJYFZSA-N	429.303	5.348	5	1	IKBF	
O=[N+]([O-])c1cc2c(OCC[C@H]3CCCCN3)c(-c3ccsc3)c(O)nc2cc1Cl	29414569	ZCBBUROLDROJNR-CYBMUJFWSA-N	433.917	5.142	5	1	IKBF	
c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc65)cc4cc3cc2c1	64622652	WTFQBTLMPISHTA-UHFFFAOYSA-N	428.534	9.759	5	1	IKBF	in-vitro
CCN(Cc1ccccc1)C(=O)c1cnc(NC2CCCC2)nc1-c1cccc([N+](=O)[O-])c1	82135983	RXESQSMJAVMUMF-UHFFFAOYSA-N	445.523	5.069	5	1	IKBF	
C[C@H](CC(=O)O)[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510236	XTHWTINEQJUEEE-ZLOXQWCVSA-N	443.883	5.099	5	1	IKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3cccc(Br)c3)c12	1911585858	VOKZVFRLWTYLAB-UHFFFAOYSA-N	441.284	6.405	5	1	IKBF	
COc1cc2c(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3oc2c(O)c1OC	14641747	FETHZVLRSQGKTP-UHFFFAOYSA-N	440.492	5.098	5	1	IKBF	biogenic,in-vitro
Cc1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4ccccc4[N+](=O)[O-])C3=C(O)C2)cc1	103928073	UCXRUXLYENGVIJ-QYBDOPJKSA-N	425.488	6.532	5	1	IKBF	
CC(C)Cc1ccc([C@@H](C)C(=O)OCCn2c3ccccc3c(=O)c3ccccc32)cc1	95597160	WJIXCIQBVXTYFE-HXUWFJFHSA-N	427.544	5.700	5	1	IKBF	
Cc1cc(Br)c2[nH]c(-c3cc(Br)cc([N+](=O)[O-])c3C)nc2c1	586980003	MFKPWPXSXDAKHS-UHFFFAOYSA-N	425.080	5.280	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Br)cnc3[nH]2)cc([N+](=O)[O-])c1	587135587	ITQYBRMIUVJYSY-UHFFFAOYSA-N	427.233	5.410	5	1	IKBF	
O=[N+]([O-])c1cnn(-c2c(-c3ccccc3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1	587627806	JXZHMCKWSFTKKC-UHFFFAOYSA-N	440.303	5.966	5	1	IKBF	
O=C(O)[C@H](c1cccc(Cl)c1)c1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12	587644883	PUMXLLLFUPVNIJ-GOSISDBHSA-N	441.270	6.266	5	1	IKBF	
Cc1ccc(NC(=O)Nc2ccc(N=c3c4ccccc4[nH]c4ccc(C)cc34)cc2)cc1	653715476	SEIMXPKAFOZMFT-UHFFFAOYSA-N	432.527	6.814	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C[C@@H]1CCC[C@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1	963236662	GKKQNGUYSKUXTE-ZBYDKNLWSA-N	436.552	5.386	5	1	IKBF	
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Cl)cc1	28646033	HFKJBFDNRBEEGZ-UHFFFAOYSA-N	432.310	6.216	5	1	IKBF	
O=C1c2ccccc2-c2cc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc3cccc1c23	587103643	MIKCQKMAYXZSLR-UHFFFAOYSA-N	434.373	5.964	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587827585	KYXIYEQWBLVESU-CANCMXDXSA-N	446.319	5.869	5	1	IKBF	
COc1cc2c(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3[nH]c2cc1Cl	1911581690	VQDYCMMMBOTAAW-UHFFFAOYSA-N	435.785	6.034	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ccc4ccccc4c3c2)N1	587816030	SLZUTWDBTGXTCW-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
Cc1oc(-c2cnc(N3CCCCC3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1	82163642	RYBAQUWDECOBFW-UHFFFAOYSA-N	441.491	5.673	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccccc3F)nc2-c2cccc([N+](=O)[O-])c2)sc1C	82163784	SJACXPHKWJLINN-UHFFFAOYSA-N	449.511	5.586	5	1	IKBF	
CC(/C=C\C=C(C)\C=C/[C@]1(O)C(C)(C)CCC[C@]1(C)O)=C\C=C/C=C(C)/C=C\C(=O)O	238789283	NYWCITDWPAZNBU-KLLIAZSXSA-N	426.597	5.827	5	1	IKBF	
Cc1c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980183	PXLUBNLCRAZYNJ-UHFFFAOYSA-N	447.033	5.250	5	1	IKBF	
Cc1c(Br)cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1C	587271867	KBWOPVMCTSOVJP-UHFFFAOYSA-N	438.281	6.310	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1	587779182	QOYPARHTUFYOMI-LFPIHBKWSA-N	435.340	6.222	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587814899	JCPZFGVGPMYAMI-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1c(Cl)cccc1[N+](=O)[O-]	961777232	BXVIEPGLFZDWQQ-OAQYLSRUSA-N	443.931	5.489	5	1	IKBF	
CN(CCCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1	28641091	QDZBIUGFNUHGNM-UHFFFAOYSA-N	443.587	6.798	5	1	IKBF	in-vivo
COc1c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc(Cl)cc1[N+](=O)[O-]	586985775	JWIBVZSTQDDDHD-UHFFFAOYSA-N	432.819	5.389	5	1	IKBF	
COC(=O)c1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1OC	587135589	ITXVFFVGNIMPPI-UHFFFAOYSA-N	435.411	5.048	5	1	IKBF	
CC(C)[C@@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)N(C)C(=O)OCc1ccccc1	587198752	NCXLGBLVACODKQ-SANMLTNESA-N	437.543	6.835	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	587576035	MHKPJLKWSZGZSL-WIOPSUGQSA-N	442.427	5.049	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1	49807852	GHECULMSYYJOBB-HXUWFJFHSA-N	431.330	5.991	5	1	IKBF	
CC[C@H](C)Nc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cccc([N+](=O)[O-])c2)n1	82136174	VDBNTSBGWDEDNS-KRWDZBQOSA-N	427.549	5.016	5	1	IKBF	
COc1cc2c3c(c1)O[C@@](CCCc1ccc([N+](=O)[O-])cc1)(c1ccccc1)[C@@H](C2)C3=O	587434069	QIDLSSYCGYMZMB-NVQXNPDNSA-N	429.472	5.269	5	1	IKBF	
CCn1cc(-c2cc(-c3ccc(OC)cc3)c3c(cnc4ccccc43)n2)c2ccccc21	1772622055	IULADXPHKPNSAH-UHFFFAOYSA-N	429.523	7.100	5	1	IKBF	
CC1(C)CCC[C@]2(C)Oc3c(O)cc4oc5c(=O)c6c(O)cc(O)cc6oc5c4c3C[C@@H]12	2356339922	BSQVPHTUBYDQRC-GKVSMKOHSA-N	436.460	5.329	5	1	IKBF	
CCOc1cc(/C=C\c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1OC(F)F	587130096	JXEQUDIGRDRTLZ-NTMALXAHSA-N	432.430	5.830	5	1	IKBF	
Cc1c(Br)cnc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c12	587271865	JYVTZIWAUNOEOP-UHFFFAOYSA-N	425.242	5.396	5	1	IKBF	
O=C1C[C@H](c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587499276	IDKKKGPANZZCKL-XMMPIXPASA-N	449.890	6.626	5	1	IKBF	
c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1	64622653	PFTXKXWAXWAZBP-UHFFFAOYSA-N	428.534	9.759	5	1	IKBF	in-vitro
OCc1ccc(-c2cc(Cl)cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2)cc1	587067672	KALJCBLFOVVORD-UHFFFAOYSA-N	436.902	6.139	5	1	IKBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Sc3ccccc3)cc2[nH]1	587265584	QJCIKZXSKSKDAI-ZDUSSCGKSA-N	435.465	5.704	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N(C)c3ccccc3)c([N+](=O)[O-])c1)CC2=O	587472875	NWSDDRZMNLDEAV-DEOSSOPVSA-N	432.476	5.727	5	1	IKBF	
O=C1C[C@H](c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587505123	YBVXUPXDEDTSOO-XMMPIXPASA-N	449.890	6.626	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587712350	OZHSXZOENHAFHF-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
O=[N+]([O-])c1ccc(Cl)cc1[C@@H]1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2	17249375	ZWAHBUZUYWFGNJ-RGHJJJJLSA-N	437.927	5.910	5	1	IKBF	
O=C(Nc1ccc(Nc2cnc3cc([N+](=O)[O-])ccc3n2)cc1)Nc1cccc(Cl)c1	169700555	NUBSISITRNZCAQ-UHFFFAOYSA-N	434.843	5.579	5	1	IKBF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3ccc([N+](=O)[O-])cc32)c(C(C)C)c1	299870562	WKUBPNQPMPIRHE-UHFFFAOYSA-N	429.542	5.552	5	1	IKBF	
COc1cccc(-c2cc(-c3cc4c(cc3[N+](=O)[O-])OCO4)nc3c2oc2ccccc23)c1	587362338	HPMYLOJSKHDKCN-UHFFFAOYSA-N	440.411	5.961	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1	963819893	YHNPXTHRHKINJF-QHCPKHFHSA-N	433.895	5.544	5	1	IKBF	
COc1ccc(S(=O)(=O)Oc2c3c(Cl)cccc3cc3cccc(Cl)c23)cc1	28826868	WFOXFQNZBJHRNJ-UHFFFAOYSA-N	433.312	6.076	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2cc(Br)ccc2c2ccccc12	169339363	GWROLNNXIDEEEA-XMMPIXPASA-N	428.414	6.691	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)Oc1ccc3c(c1)oc(=O)c1ccccc13)O2	587406322	BKLXJQWSZBYIQB-HAWMADMCSA-N	429.472	5.028	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])ccc1Sc1ccccc1)CC2=O	587493226	RIXIVPWUQOJPCK-QFIPXVFZSA-N	435.501	6.111	5	1	IKBF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1cc([N+](=O)[O-])ccc1-c1c(C(=O)O)cccc12	587512946	QEFCQTRVCAZFPL-AREMUKBSSA-N	441.439	5.061	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccn3)n2)cc1	28707538	SDJMPKBMUQVWLU-LJQANCHMSA-N	433.518	5.531	5	1	IKBF	
COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587429506	VNRJZPCLMZOTMK-SBUREZEXSA-N	439.826	5.087	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(SC3CCCCC3)c([N+](=O)[O-])c1)CC2=O	587494940	ZGBFTYGLINWSGO-QFIPXVFZSA-N	441.549	6.384	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-c1ccc([N+](=O)[O-])cc1	587574264	DXHKZECMWGLWCF-BVAGGSTKSA-N	439.423	5.670	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587715940	YUIORVJHHYMAPL-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1	587962536	YIUMVGOHPBXIOY-XSCOUVMYSA-N	447.623	8.325	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587751464	MTZTYHGXJKRXDW-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1Cc1c2ccccc2nc2ccccc12	103186637	IOBXHPRLSBXUOK-XKZIYDEJSA-N	430.916	6.278	5	1	IKBF	
Cc1ccc2nc(-c3ccccc3N3C(=O)CS[C@@H]3c3ccc([N+](=O)[O-])cc3)[nH]c2c1	103209690	BKCQBTLYPQGILE-HSZRJFAPSA-N	430.489	5.225	5	1	IKBF	
COc1cccc(-c2cc(CSc3ccccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587364378	CMBYWECCBLACKV-UHFFFAOYSA-N	442.496	6.857	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c1)CC2=O	587472843	NHNHMLLJBIPELC-JOCHJYFZSA-N	449.459	5.244	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1	963819892	YHNPXTHRHKINJF-HSZRJFAPSA-N	433.895	5.544	5	1	IKBF	
CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@@]1(C)O)=CC=CC=C(C)C=CC(=O)O	2356381472	NYWCITDWPAZNBU-SXOMAYOGSA-N	426.597	5.827	5	1	IKBF	
COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3cc2cc1OC	95564761	CXUVCRHREPJULB-UHFFFAOYSA-N	426.492	5.433	5	1	IKBF	
CCCCCN(CCCCC)C[C@@H](O)c1cc2cc(Cl)ccc2c2cc(Cl)ccc12	169337765	RVABUFFBHUMSQA-AREMUKBSSA-N	446.462	8.016	5	1	IKBF	
CC(C)=CCCC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	2356693919	RBHZFZSVMMGEQW-MUUNZHRXSA-N	446.543	6.995	5	1	IKBF	
CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@@H]1CC(=O)N(C2CCCCCCC2)C1	14959484	XKVSJHXXIKYRJQ-HSZRJFAPSA-N	442.603	5.913	5	1	IKBF	
O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCCCC4)cc23)c1	71296795	HZFDTRRALNDGFT-UHFFFAOYSA-N	430.430	5.764	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(SC4CCCCC4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587453517	SXMHWRXCLMUMNJ-SBUREZEXSA-N	425.506	5.517	5	1	IKBF	
CC[C@H](C)Nc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174711	WSDHFWSYYNDGAJ-HNNXBMFYSA-N	431.521	6.053	5	1	IKBF	
Fc1cc(Br)c(Cl)cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587138132	XCJQEXSBSHWGGG-UHFFFAOYSA-N	427.664	5.881	5	1	IKBF	
O=[N+]([O-])c1ccc(Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c([N+](=O)[O-])c1	587263936	IFZQKMJMYXWGPE-UHFFFAOYSA-N	431.433	5.247	5	1	IKBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345093	YJJFVLNQZQSJAX-RCZVLFRGSA-N	435.451	5.535	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587587519	OHBSQSFKNHZWPP-LBNVMWSVSA-N	433.463	6.105	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587697761	UFSJDSXCQXEREA-VGDKGRGNSA-N	434.092	5.427	5	1	IKBF	
C[C@@H](COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1	27879624	LUEBFZCGHIJFKT-HNNXBMFYSA-N	442.518	5.072	5	1	IKBF	
CCOc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1[N+](=O)[O-]	587363668	WFKJAUNLSJEUCC-UHFFFAOYSA-N	440.455	6.631	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3)nc1-c1cccc([N+](=O)[O-])c1)O2	587388465	CDDLWVFYRVPYKZ-HSZRJFAPSA-N	440.459	5.045	5	1	IKBF	
CC(C)[C@H](C)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2480199	QSDWSCQOZBCWKF-LBPRGKRZSA-N	431.851	5.484	5	1	IKBF	
Cc1ccc2nc(-c3ccccc3N3C(=O)CS[C@H]3c3ccccc3[N+](=O)[O-])[nH]c2c1	103209674	WNCJZCDMUQKYML-QHCPKHFHSA-N	430.489	5.225	5	1	IKBF	
CC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1	103213971	FOZBUHJBPFKESM-CAPFRKAQSA-N	445.519	6.297	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12	587193032	QARSZVODWRAKCL-UHFFFAOYSA-N	437.297	5.440	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c1)O2	587385719	PLNBGJRCLSMHBB-XMMPIXPASA-N	436.439	5.084	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(SC3CCCCC3)c([N+](=O)[O-])c1)CC2=O	587494938	ZGBFTYGLINWSGO-JOCHJYFZSA-N	441.549	6.384	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@H]2Cc1ccccc1[N+](=O)[O-]	587575713	KPHYSEWWWKGQCK-WVBBGBOVSA-N	431.444	5.044	5	1	IKBF	
COc1cccc(-c2cc(F)cc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)c1	587161226	NFCXYIYZDHRFAR-UHFFFAOYSA-N	442.244	5.715	5	1	IKBF	
O=C(O)c1cccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12	587039409	XNKYIQXYRILRGQ-UHFFFAOYSA-N	448.485	5.597	5	1	IKBF	
COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3cc(Cl)c(F)cc23)cc([N+](=O)[O-])c1O	587631627	REHLDFQFBJXXPV-UHFFFAOYSA-N	440.858	6.149	5	1	IKBF	
C[C@@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169684280	KWEWGNPMETZMTR-QHCWSYHRSA-N	448.756	5.880	5	1	IKBF	
C[N@+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2	254135444	PJSJQZZEIMTJHQ-HUHQPYDCSA-N	438.635	6.274	5	1	IKBF	
Cc1cc2[nH]c(-c3ccc(Oc4ccc(F)cc4Br)nc3)nc2cc1[N+](=O)[O-]	587161565	WPUPFHBOTUYCGU-UHFFFAOYSA-N	443.232	5.535	5	1	IKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Oc2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1	587498672	FPFIQCYZIIKMDI-XMMPIXPASA-N	449.890	6.626	5	1	IKBF	
CCN(CC)CCNc1ccccc1-c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1	1854166	DJJUPDBEIJRGDO-UHFFFAOYSA-N	446.551	5.197	5	1	IKBF	
Cc1nc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174309	ZXSFOGRTAWEIHO-IGKBFHKKSA-N	447.539	5.806	5	1	IKBF	
CCCCc1cc(=O)oc2cc(OCc3nc4c5ccccc5c5ccccc5c4[nH]3)ccc12	586918869	RSOSFJXRLIWEGL-UHFFFAOYSA-N	448.522	6.897	5	1	IKBF	
C[C@]1(c2cc([N+](=O)[O-])ccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328053	SNAAFUBHTSCBCE-RBBKRZOGSA-N	427.815	5.367	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587744859	GFPQYYFZFWWFNM-JLCFBVMHSA-N	441.300	5.323	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587745232	GWQVEJCOASKEIE-QKVFXAPYSA-N	442.288	5.182	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c2c1	587013575	RJLYPTJNYRTNBJ-UHFFFAOYSA-N	446.919	6.506	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cc([N+](=O)[O-])ccc1Cl)CC2=O	587462883	SBXWVGWLLULTMW-XMMPIXPASA-N	437.879	5.815	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(C(=O)O)cc3)cc1[N+](=O)[O-])CC2=O	587473545	XIMKJDGLQJIPSC-QHCPKHFHSA-N	447.443	5.325	5	1	IKBF	
Cc1ccc(-c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)o2)c([N+](=O)[O-])c1	587747088	LWYWATJNJNKEPP-GTJPDFRWSA-N	445.288	5.688	5	1	IKBF	
Cc1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1	587577104	QYDCBGKUKJFKSV-RCZVLFRGSA-N	442.427	5.102	5	1	IKBF	
c1cncc(CN2CCc3sccc3[C@@H]2c2c3oc4ccccc4cc-3c3ccccc23)c1	962999393	RHENYVIBZIBHHP-MUUNZHRXSA-N	446.575	7.295	5	1	IKBF	
Cc1nc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174307	ZXSFOGRTAWEIHO-SNLNFDIBSA-N	447.539	5.806	5	1	IKBF	
O=c1cc(COc2cccc(I)c2)c2ccc3ccccc3c2o1	103264204	AKUUAXUQPAIWMP-UHFFFAOYSA-N	428.225	5.130	5	1	IKBF	
CCOC(=O)c1nc(Nc2cc(Oc3ccc(C)cc3)cc([N+](=O)[O-])c2)c2ccccc2n1	299827899	QDIDPNSQRUDYCV-UHFFFAOYSA-N	444.447	5.559	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccnc1-c1cccc([N+](=O)[O-])c1	587575005	HPZUPLFLPVXTGK-BWKNWUBXSA-N	440.411	5.065	5	1	IKBF	
CC(C)(C)OC(=O)Nc1c(-c2ccc(Br)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587644047	LOFWHXHBMQKWHL-UHFFFAOYSA-N	432.274	5.853	5	1	IKBF	
COc1cc(C[C@H](O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])cc1OC	653708471	MUGPMBAAWSQHCX-FQEVSTJZSA-N	447.409	5.574	5	1	IKBF	
COc1cccc2cc3c(nc12)[C@](c1ccccc1)([C@H](C)c1ccc([N+](=O)[O-])cc1)NCC3	963055660	KNAOFSIWHDQIBZ-DNOBIOAJSA-N	439.515	5.345	5	1	IKBF	
O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2ccc(-c3ccc4ccccc4c3)cn12	96939379	CSXPOQDZGUXJDA-UHFFFAOYSA-N	443.484	5.037	5	1	IKBF	
C[C@@]1(Cc2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327577	HAUKJTLQAPGWMK-GMAHTHKFSA-N	441.842	5.453	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	587549490	QHECDSPCTPJHQL-YLJYHZDGSA-N	431.322	5.022	5	1	IKBF	
COCCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2cccc([N+](=O)[O-])c2)n1	82163453	AHWCFRFCVJMZDW-UHFFFAOYSA-N	445.479	5.131	5	1	IKBF	
COc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C)ccc1O	96913170	VMJSJMNWHDFXKW-QYDGOFIISA-N	435.436	5.152	5	1	IKBF	
CCCCNc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2ccc([N+](=O)[O-])cc2)n1	82148485	LDZSVDZATFLKQI-UHFFFAOYSA-N	447.539	5.235	5	1	IKBF	
CC(=O)c1ccc(-c2cccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)cc1	586880556	NWAPHETWEWROCE-UHFFFAOYSA-N	436.265	5.770	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c12	587241751	HRAKLCOKGKISHL-UHFFFAOYSA-N	425.242	5.350	5	1	IKBF	
C[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325254	DAZXJJBTTXIDNK-IRLDBZIGSA-N	427.815	5.367	5	1	IKBF	
COc1ccc2[nH]c(-c3cc4cc(OC)c(OC)cc4c4cc(OC)c(OC)cc34)nc2c1	1857639379	XYLWRFBZDOGLDC-UHFFFAOYSA-N	444.487	5.579	5	1	IKBF	
O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21	35836644	LIOWQNKZGLXNRL-AUSLDBMVSA-N	440.563	5.319	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	587609931	FAUTTWKZAHNJGR-XUZZJYLKSA-N	445.452	5.732	5	1	IKBF	
CCOc1cc([C@H](C)[N+](=O)[O-])c(OCC)n1CC[C@@H](c1ccc(F)cc1)c1ccco1	587946902	ZYVUHJUHQKBZRX-LPHOPBHVSA-N	430.476	5.578	5	1	IKBF	
O=c1oc2c(Br)cccc2cc1-c1nc2ccccc2c2nc3ccccc3n12	66251954	ITUOJFXVRXBHJS-UHFFFAOYSA-N	442.272	5.572	5	1	IKBF	
COc1cc(/C=C\c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc(Cl)c1OCC(C)C	587046268	DWRQDXCDGSVXBG-PLNGDYQASA-N	436.295	5.992	5	1	IKBF	
C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587055249	NSZKPEDLXCYKHT-LBPRGKRZSA-N	444.274	6.710	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@](Cc2ccccc2[N+](=O)[O-])(C2CC2)[C@H]1c1ccc(F)cc1	587330913	CGAZRWXBTUMFMY-UKILVPOCSA-N	433.435	5.190	5	1	IKBF	
COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Oc1ccc([N+](=O)[O-])cc1	587513945	VRCIAPGTBCFHNS-XMMPIXPASA-N	445.471	5.981	5	1	IKBF	
O=C1C[C@]2(CCCc3c2cc2ccc4cccc5ccc3c2c45)Oc2c1ccc1c2CCCC1	587526800	SOROMWSAOCCAQE-YTTGMZPUSA-N	442.558	7.660	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587699907	YTPVRENUKWOPBL-GYKQLYQFSA-N	434.092	5.427	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587744861	GFPQYYFZFWWFNM-RCDICMHDSA-N	441.300	5.323	5	1	IKBF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c21	587030219	ACVFFISYZAKPMO-KRWDZBQOSA-N	433.580	7.828	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2ccc([C@H]3NC4(CC4)Cc4ccc(Br)cc43)o2)c1	961618246	ZGEBHGGOKVAXAV-FQEVSTJZSA-N	425.282	5.385	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1	96271049	SOTUJQRAYBWHFK-UHFFFAOYSA-N	447.472	5.375	5	1	IKBF	
COc1cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143795	LCUXAMNDNINEIQ-UHFFFAOYSA-N	441.802	5.304	5	1	IKBF	
O=C1C[C@@H](c2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)Oc2c1ccc1c2CCCC1	587510598	BLYWKBMZCORVQC-SANMLTNESA-N	438.483	6.124	5	1	IKBF	
COc1cc(O)cc(-c2cccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)c1	587933395	ZOMBWWKWHIJBIQ-UHFFFAOYSA-N	440.253	5.282	5	1	IKBF	
CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3C)cc21	8600689	KMOFTVCAGJNSAX-UHFFFAOYSA-N	448.504	5.679	5	1	IKBF	
O=C1CCN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1C(c1ccc(F)cc1)c1ccc(F)cc1	72106070	ZJTHSBJZWIWYJM-QFIPXVFZSA-N	436.458	5.096	5	1	IKBF	
CC(C)=CCC/C(C)=C\Cc1c(O)ccc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	213473425	CNBAVZUNTBITGY-ZDLGFXPLSA-N	448.559	6.807	5	1	IKBF	
O=C1C[C@@H](c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)Oc2c1ccc1c2CCCC1	587504953	OWQRMRKMHNRPRF-QHCPKHFHSA-N	437.423	5.491	5	1	IKBF	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)ccc1OCCCc1ccccc1	587943235	RIGHJMLAYWVCJY-UHFFFAOYSA-N	449.276	5.313	5	1	IKBF	
CCOC(=O)[C@]1(c2cc3ccccc3c3ccccc23)c2c(F)cccc2C[C@@H]2CCCN21	963101435	ROFUGYNEKCHOBW-LGGPFLRQSA-N	439.530	5.959	5	1	IKBF	
CC[N+](C)(CC)CCO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@@]4(C)CC[C@@H]32)C1	34778409	BIQVZNLCZTYMPP-FVEYCNCKSA-N	432.713	5.818	5	1	IKBF	
CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cccn12	40410091	MWVJCYHKCAVIGS-UHFFFAOYSA-N	435.311	5.017	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(O)c(Br)ccc4[nH]3)cc2)cc1	587271469	CHDYYFYWPREANW-UHFFFAOYSA-N	426.226	5.399	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587578237	VMFJMOBWJFUAEI-WIOPSUGQSA-N	443.411	5.572	5	1	IKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587693778	OHRNCMPHMCYKCP-XTZNXHDOSA-N	427.701	5.338	5	1	IKBF	
CCOC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)s1	40951102	XJHSKBCXYJKENX-UHFFFAOYSA-N	437.610	5.009	5	1	IKBF	
CC[C@@H](C)Nc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cccc([N+](=O)[O-])c2)n1	82136173	VDBNTSBGWDEDNS-QGZVFWFLSA-N	427.549	5.016	5	1	IKBF	
CC(C)CN(C)c1ncc(-c2ncc(-c3ccccc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163517	ATRXWFYHWAQKLB-UHFFFAOYSA-N	445.548	5.935	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2cccc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc12	169339334	CYYBVOAGWFUEDL-MGPUTAFESA-N	441.415	6.596	5	1	IKBF	
CC(C)=CCc1c2c(c(O)c3c(=O)c4c(CC=C(C)C)c(O)ccc4oc13)C=CC(C)(C)O2	15147390	FXLZTSWTTJTLID-UHFFFAOYSA-N	446.543	6.559	5	1	IKBF	biogenic
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587033318	GRSCNCPYDGDVOI-ZDUSSCGKSA-N	428.901	5.610	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573060	ASXDBQVKVIGNBC-RDGATRHJSA-N	442.427	5.102	5	1	IKBF	
COc1ccc2[nH]c3c(C)c4ccnc(Nc5ccc(NS(C)(=O)=O)cc5)c4cc3c2c1	28227078	MDLMSNUMBPNXLB-UHFFFAOYSA-N	446.532	5.301	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2cc1Cl	587091395	JOTBWYNSXHBQMV-UHFFFAOYSA-N	440.687	5.146	5	1	IKBF	
COC(=O)Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c([N+](=O)[O-])c1	587105360	ZLZUGPHPFWPJGM-UHFFFAOYSA-N	425.400	5.200	5	1	IKBF	
Cc1ccc(-c2ccc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)o2)c([N+](=O)[O-])c1	961747991	IBIBIMQWONLNSS-OAQYLSRUSA-N	439.309	5.693	5	1	IKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1cccs1)CC(=O)N3	1857757059	UYCHUDMCMWSYFP-QGZVFWFLSA-N	449.528	5.563	5	1	IKBF	
COc1nc([N+](=O)[O-])cn1C[C@H](OCc1ccc(F)cc1)c1ccc(Cl)cc1Cl	66098953	ZWFUGSCNILBQHB-KRWDZBQOSA-N	440.258	5.204	5	1	IKBF	
CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	586983043	UJPHQQOYXHZNDZ-ZDUSSCGKSA-N	447.289	5.514	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)c([N+](=O)[O-])c1	587551193	YHIVQZGVMWRGAY-PXNSSMCTSA-N	431.322	5.022	5	1	IKBF	
CN(C)C(=O)[C@H]1C[C@H](c2ccc3ccc4cccc5ccc2c3c45)N(Cc2ccccc2)O1	84614854	QWPWHMJKVNUUEM-CLJLJLNGSA-N	434.539	5.919	5	1	IKBF	
Cc1c(-c2nc3c(Cl)c(Br)cnc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980006	MHUHFVUAJKXOLS-UHFFFAOYSA-N	446.486	5.020	5	1	IKBF	
Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2[C@@H](C(=O)O)c2cn(C)c3ccccc23)cc1	587647680	MCNYRFSPQOTCHH-DEOSSOPVSA-N	439.471	5.760	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1cc(C(C)(C)C)nc2c1cc(Cl)c1ccccc12	169334331	ONUUKYCTCFNDND-XMMPIXPASA-N	441.059	7.275	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc2ccc([N+](=O)[O-])cc2s1	587861484	RCFCPVHEOQTXDT-UHFFFAOYSA-N	435.292	5.763	5	1	IKBF	
C[C@H](COc1ccccc1)OC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	3648411	NEGULEIQDBJMRM-QGZVFWFLSA-N	436.489	5.011	5	1	IKBF	
O=S(=O)(Cc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1	586921495	JIBNQDNFHRWTLL-UHFFFAOYSA-N	448.547	6.510	5	1	IKBF	
CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	586981413	BSLGHMPLPRDWFW-CYBMUJFWSA-N	436.737	6.259	5	1	IKBF	
COc1c([N+](=O)[O-])cc(C)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332951	GYKSUPYAHVNPPP-QPPBQGQZSA-N	437.423	5.031	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC/C2=C\c2cccc([N+](=O)[O-])c2)N1	587745869	IKXAJTVIOCMDNP-CJYBLTEQSA-N	431.305	5.493	5	1	IKBF	
CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587018455	CGGWIAJDHRKXKX-UHFFFAOYSA-N	434.308	5.622	5	1	IKBF	
COc1cc(/C=C/c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc(Cl)c1OCC(C)C	587046274	DWRQDXCDGSVXBG-SNAWJCMRSA-N	436.295	5.992	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(I)cccc3[nH]2)o1	587265602	RGKWQKNUKIROOF-UHFFFAOYSA-N	431.189	5.003	5	1	IKBF	
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)c4coc5cc([N+](=O)[O-])ccc45)c3n2)cc1	587280451	XGBKFNLYEIPQJT-UHFFFAOYSA-N	448.385	5.528	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587577279	RTGCJMCTDMNESY-URXFXBBRSA-N	430.416	5.049	5	1	IKBF	
CC[C@]1(CSc2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2cc(Br)c(F)cc21	587841907	CMPMVDKKZWSJNM-HXPMCKFVSA-N	439.350	5.428	5	1	IKBF	
CC[C@@]1(CSc2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2ccc(F)c(Br)c21	587848097	WICABKZZQVFOLJ-BUXKBTBVSA-N	439.350	5.428	5	1	IKBF	
CCNc1ccc(C(=O)n2nc(-c3cc(Cl)ccc3Cl)cc2OCC)cc1[N+](=O)[O-]	587860330	RADYPSPGACZJLS-UHFFFAOYSA-N	449.294	5.284	5	1	IKBF	
COc1cc2c3c(c1)O[C@](c1ccc(C)cc1C)(c1cc([N+](=O)[O-])ccc1Cl)[C@@H](C2)C3=O	587422730	RQSKZPJGKVFDQO-NBGIEHNGSA-N	449.890	5.565	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@@H]2Cc1ccccc1[N+](=O)[O-]	587575710	KPHYSEWWWKGQCK-MCCOCYNGSA-N	431.444	5.044	5	1	IKBF	
O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1	1911583727	OTJVGRIHOHAHPM-UHFFFAOYSA-N	448.283	5.982	5	1	IKBF	
CC(C)(C)c1noc(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C(=O)NCCc1ccc(F)cc1	775604	TZEPIAYLZNOUQX-UHFFFAOYSA-N	445.878	5.312	5	1	IKBF	
Clc1cccc(COc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c1	587070378	ICMOFHPDOHXOJA-UHFFFAOYSA-N	436.902	6.559	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C=C(Nc2ccccc2[N+](=O)[O-])CC(C)(C)C1	963579398	IMJDISSSNJWRPN-IVCQMTBJSA-N	437.540	5.158	5	1	IKBF	
CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-]	587337549	QBYMSIJGPDRWJG-LADGPHEKSA-N	437.423	5.113	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CCc2cc([N+](=O)[O-])ccc2C3)c1	587362029	DRSLDEROGDADKX-UHFFFAOYSA-N	436.467	6.254	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F	653779560	XGSCPNMYZLNRLQ-UHFFFAOYSA-N	445.328	6.262	5	1	IKBF	
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@H](C(=O)c1ccccc1)[C@H]1C(=O)Nc2ccccc21	73159388	KAZJGRODHBLIRJ-GOTSBHOMSA-N	425.444	5.087	5	1	IKBF	
O=[N+]([O-])c1ccc(SC(=S)N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1	95574945	XFQKGBVNAYRDKS-UHFFFAOYSA-N	439.518	5.582	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2	101151995	AIECXAGTKDCJRA-PMACEKPBSA-N	444.393	5.362	5	1	IKBF	
Cc1c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cccc1[N+](=O)[O-]	587575068	ICISXNNGQUJQSI-DHLKQENFSA-N	442.427	5.102	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587747131	MFFYHDGOPWWNOD-ZSEKCTLFSA-N	444.304	5.219	5	1	IKBF	
O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	1911579050	GCYDMQIFMKELNV-UHFFFAOYSA-N	448.283	5.982	5	1	IKBF	
O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1	28132434	OROWJOZQAPVBBT-UHFFFAOYSA-N	435.394	5.289	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)O2	587409079	GEOFCBSJGAXHAE-FQEVSTJZSA-N	440.908	5.997	5	1	IKBF	
CC(C)=CCC/C(C)=C/CC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	14613752	RBHZFZSVMMGEQW-NIWNRFCXSA-N	446.543	6.995	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](C)(CSc1nc3ccc([N+](=O)[O-])cc3s1)CC2=O	587496794	UXOAWSFSAOPAEB-OAQYLSRUSA-N	444.534	5.379	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])c(Cl)cc1Cl	587543469	KNSFAXLLVIDVBS-FXAWDEMLSA-N	432.215	5.310	5	1	IKBF	
CCCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-]	587744863	GGCGVBFSEZYEHE-FKIZINRSSA-N	437.309	5.299	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587747511	ORDLREITGHPAHU-YEJXKQKISA-N	448.336	5.110	5	1	IKBF	
O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)n1nc2cc1Oc1ccc(F)cc1-2	587873278	FFCLRLZZJNYYAV-UHFFFAOYSA-N	446.481	7.355	5	1	IKBF	
O=[N+]([O-])c1ccc(C[C@]2(C(F)F)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1	962638596	LKPPPZAXJMLNHH-JYFHCDHNSA-N	449.501	5.045	5	1	IKBF	
C[C@@]1(CSc2nc3ccc([N+](=O)[O-])cc3s2)CC(=O)c2ccc3c(c2O1)CCCC3	587538785	RTTSSNGSOJJSGT-QFIPXVFZSA-N	440.546	5.600	5	1	IKBF	
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccccc2C)c(Br)c1	587644124	NGSZEOWRVKACGP-UHFFFAOYSA-N	437.293	6.490	5	1	IKBF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cc3ccccc3c3ccccc23)(C(F)(F)F)N1	962919736	LCBSWPCQMVCLOI-LADGPHEKSA-N	439.408	5.537	5	1	IKBF	
CCCCCCOc1c(OC)cc(C(=O)OCc2ccccc2C[N+](C)(C)C)cc1OC	13741644	HALJSYYMOKJTRR-UHFFFAOYSA-N	444.592	5.226	5	1	IKBF	
Clc1cc(Cl)cc(-c2cncc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2)c1	587071042	IZUOPBFFVUPYOY-UHFFFAOYSA-N	442.309	6.695	5	1	IKBF	
FC(F)(F)Oc1cccc(CSCc2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587123843	UTXUTTAZEINCAQ-UHFFFAOYSA-N	440.450	5.991	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc([N+](=O)[O-])cc1Cl	587864664	RLYZEGQCXBOEJA-UHFFFAOYSA-N	439.777	5.218	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1	587958783	HXGMOASUOALWBI-XSCOUVMYSA-N	447.623	8.325	5	1	IKBF	
O=[N+]([O-])c1ccccc1C(Br)=C(Br)c1ccccc1[N+](=O)[O-]	2356873986	LJHPXTLMARIPGY-UHFFFAOYSA-N	428.036	5.119	5	1	IKBF	
COc1ccc2c(ccn2CCCCCCCOC(=O)Cc2ccc([N+](C)(C)C)cc2)c1	26997064	UIVPYKNTRZAXQZ-UHFFFAOYSA-N	437.604	5.583	5	1	IKBF	
CCc1cnc(-c2cnc(NCc3ccccc3F)nc2-c2cccc([N+](=O)[O-])c2)s1	82163825	ZDNSJTLJZQGOFQ-UHFFFAOYSA-N	435.484	5.489	5	1	IKBF	
c1ccc2c(c1)c[n+](CCCCCC[n+]1cc3ccccc3c3ccccc31)c1ccccc21	169336915	RJRFWGNRYGKNRF-UHFFFAOYSA-N	442.606	7.135	5	1	IKBF	
C[C@@H](c1nc2ccc([N+](=O)[O-])cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	587199760	NMTVANOMGGQKSZ-HNNXBMFYSA-N	442.475	5.413	5	1	IKBF	
C[C@]1(c2cc(Cl)cc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328887	KOOVGNAQECBPGD-RBBKRZOGSA-N	427.815	5.367	5	1	IKBF	
Cc1ccc(-c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)o2)c([N+](=O)[O-])c1	587747092	LWYWATJNJNKEPP-XUSGNXJCSA-N	445.288	5.688	5	1	IKBF	
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587278837	AAUQTARUGSJVCP-CGRWFSSPSA-N	449.591	8.669	5	1	IKBF	
O=C1C[C@@H](c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587504767	YBVXUPXDEDTSOO-DEOSSOPVSA-N	449.890	6.626	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1c(OC)c2cc(Cl)ccc2c2ccc(Cl)cc12	1559796	HBVDZCIPXFNUNC-QHCPKHFHSA-N	448.434	7.244	5	1	IKBF	
CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])[C@H]1OCc1ccco1	95583878	RCUOFEGDQINRNM-SKZDWMOJSA-N	435.523	7.114	5	1	IKBF	
O=c1c2ccccc2[nH]c2c(-c3c(-c4ccccc4)[nH]c4ccccc34)c3ccccc3n12	473085946	ZEDMXOQJBUHFGW-UHFFFAOYSA-N	425.491	6.749	5	1	IKBF	
Cc1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1	587061520	MXJGKAVXRWGRFA-UHFFFAOYSA-N	432.871	5.201	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3)c(Nc3ccc(Cl)cc3)c12	587644550	ZQVMCTRDIVTNRJ-UHFFFAOYSA-N	442.700	6.903	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccc(F)cc3c3ncccc23)N1	587735782	VHAUIASCNXORKW-KPWVOAKYSA-N	440.291	5.447	5	1	IKBF	
CCc1cc2c3ccc(OC)c(OC)c3c(CC(C)C)[n+]3c2c2c(cc4c(c12)OCO4)CC3	1857595867	HMQANSIUXHJAGG-UHFFFAOYSA-N	444.551	5.497	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccccc1COc1cccc(C(F)(F)F)c1	1857767907	GFIDRUGLUSLODB-UHFFFAOYSA-N	441.327	6.878	5	1	IKBF	
Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2c3ccccc3cc3ccccc23)cc1	15936846	GIMJSCIGDCHQHE-UHFFFAOYSA-N	448.546	7.276	5	3	IKBF	
C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCOCC1	13808535	BFQCGODPILXRAA-UHFFFAOYSA-O	439.579	5.299	5	1	IKBF	
O=c1[nH]ccc2c(Nc3c(Cl)cc(C(F)(F)F)cc3Cl)nc3ccncc3c12	103239755	XDVPPCRXMKACCE-UHFFFAOYSA-N	425.197	5.541	5	1	IKBF	
O=C(NCCCNc1nc2ccc(Cl)cc2c2[nH]c3ccccc3c12)Nc1ccccc1	169348187	BUPUYHDVTAKGNV-UHFFFAOYSA-N	443.938	6.146	5	1	IKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)CC1	586879936	IXZWUQBNYIMNOD-MXVIHJGJSA-N	434.587	7.790	5	1	IKBF	
Cc1cc2c(Br)ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2o1	587003977	OEXXWMMCSOGCMY-UHFFFAOYSA-N	429.277	6.143	5	1	IKBF	
O=c1ccc2cnc3ccc(-c4cccnc4F)cc3c2n1-c1cccc(C(F)(F)F)c1	1857605256	DNVSAAZJYBILRS-UHFFFAOYSA-N	435.380	5.759	5	1	IKBF	
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Cl	28646028	AVBBQLHZYWIOTR-UHFFFAOYSA-N	432.310	6.216	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1cccc2c1cc(Br)c1ccccc12	169337045	HJNNBKFFHDKHEP-DEOSSOPVSA-N	428.414	6.691	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)ccc1Cl	587048768	FNKNJFRZAGPBRL-UXBLZVDNSA-N	432.892	6.572	5	1	IKBF	
COc1cccc(-c2cc(C(C)(C)c3ccc([N+](=O)[O-])cc3)nc3c2oc2ccccc23)c1	587364051	ZQVSPCSELUCLLV-UHFFFAOYSA-N	438.483	6.891	5	1	IKBF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ccc([N+](=O)[O-])cc1	587627535	AYCOSPDDSBXBMG-UHFFFAOYSA-N	431.292	5.674	5	1	IKBF	
CCCCOc1ccc(OCCCC)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C	587942868	DKBKHYQFXJJJON-UHFFFAOYSA-N	443.313	5.953	5	1	IKBF	
O=C1CCCN1[C@H]1C[C@@H](c2cc3ccccc3c3ccccc23)Nc2ccc(Cl)cc21	95579380	VAXKAKVLEWCZBQ-UIOOFZCWSA-N	426.947	6.867	5	1	IKBF	
COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC	474609284	OSPFSPHQIOAXEW-MMXJKIFESA-N	442.471	5.256	5	1	IKBF	
CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)cc21	71317609	ANTNYXKRKCAFFM-UHFFFAOYSA-N	447.375	5.276	5	1	IKBF	
CCCCN[C@H]1c2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)CN2CCC[C@@H]12	103205351	LBCUMVZQBBHDTJ-WNCULLNHSA-N	434.580	5.428	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	586972637	JQCJSSNSZVDIBC-UHFFFAOYSA-N	429.505	5.983	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587695276	QTKSMCIDYKYNMO-VGDKGRGNSA-N	434.092	5.427	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c([C@@H]2CCCC[C@@]23c2c(F)cccc2C[C@H]2CCCN23)s1	963099906	ISQRRQFOGKNIQQ-WIEQDCTASA-N	431.489	5.277	5	1	IKBF	
COc1cc2[nH]c3cc(Oc4ccccc4OC(F)(F)F)ccc3c(=O)c2cc1Cl	1911586279	LQDUEZKLCSMAPC-UHFFFAOYSA-N	435.785	6.034	5	1	IKBF	
CC(C)=CCOc1cc(OCC=C(C)C)c2c(=O)c3cccc(OCC=C(C)C)c3oc2c1	140125304	KZLPWSCXPOCXQL-UHFFFAOYSA-N	448.559	6.981	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)/C(=C/c2cccc([N+](=O)[O-])c2)CC3)c1	587361962	DCNUIHNIXZWKRY-XMHGGMMESA-N	448.478	7.052	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccc(Cl)cc4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587421477	MNJFZHVODJAMTJ-GAJHUEQPSA-N	437.835	5.538	5	1	IKBF	
Cc1ccc(CCNc2ncc(-c3nc(C)c(C)o3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1	82174895	UDZHTWFDCBKZHF-UHFFFAOYSA-N	429.480	5.287	5	1	IKBF	
CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2C2(c4cccc5ccc6cccc2c6c45)N1C3	962621306	BKVFGBOIADYBKF-OAQYLSRUSA-N	448.566	5.863	5	1	IKBF	
O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(-c3ccccc3)nn12	1857595770	RECAGPNORTZVPA-UHFFFAOYSA-N	442.862	5.585	5	1	IKBF	
CC(C)=CCCC(C)=CCn1c2cc3c(C)c(=O)oc3cc2nc2c(C(=O)O)cccc21	2356341603	SKNLJHQWULWPBI-UHFFFAOYSA-N	430.504	5.995	5	1	IKBF	
CC(C)CN(CC(C)C)C(=O)c1cnc(NC2CCCC2)nc1-c1cccc([N+](=O)[O-])c1	82135960	ZOGIYCJSPAROBI-UHFFFAOYSA-N	439.560	5.161	5	1	IKBF	
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12	136296875	VBWDKTVWVPZAOM-UHFFFAOYSA-O	431.556	5.161	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(-c4nc5ccccc5s4)ccc3[nH]2)o1	587265026	KZYSOWQTZFLDDN-UHFFFAOYSA-N	438.468	6.675	5	1	IKBF	
COc1cccc(-c2c(C)c(-c3cc([N+](=O)[O-])ccc3O)nc3c2oc2ccccc23)c1	587363607	UUKDSTQRHCFNMV-UHFFFAOYSA-N	426.428	6.246	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587715942	YUIORVJHHYMAPL-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
CCOC(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)c([N+](=O)[O-])c1	587865614	DKEBFXNTAHRFTP-UHFFFAOYSA-N	449.385	5.042	5	1	IKBF	
O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1	53313896	BOBLHLZIBWNCPR-HMAPJEAMSA-N	446.484	5.410	5	1	IKBF	
CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CO	238761819	NAYOIRJPBVKAOP-XXRPEJFVSA-N	434.664	7.342	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2ccc(OCc3ccccc3)cc2[nH]1	587109327	HRGGMBXLDJMWED-UHFFFAOYSA-N	427.382	5.660	5	1	IKBF	
Cc1nc2[nH]c(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)nc2cc1Br	587135603	JPPGWLPRPIIBJD-UHFFFAOYSA-N	441.260	5.719	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(F)cc(Br)c3[nH]2)cc([N+](=O)[O-])c1	587135604	JPUXKBWHPWPGOA-UHFFFAOYSA-N	444.235	6.154	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(SC(F)(F)F)cc4[nH]3)c2)cc1	587271834	HZESDSWKDLXTJP-UHFFFAOYSA-N	431.395	6.542	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ccc4ccccc4c3c2)N1	587816028	SLZUTWDBTGXTCW-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
O=C(c1ccc([N+](=O)[O-])cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1	3814240	SLPWVPABBZSEMK-UHFFFAOYSA-N	443.547	5.544	5	1	IKBF	
CCO[P@@](=O)(CC)Oc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1	169342891	YSNCEPKRXMFOER-PMERELPUSA-N	428.385	5.424	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(Cl)cc(Br)c2[nH]1	587108956	DUJAGAZIYHKDIP-UHFFFAOYSA-N	434.599	5.497	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587857038	ZHFNZLGUSWYISZ-MGNBDDOMSA-N	448.317	5.244	5	1	IKBF	
CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC(=O)O	2356381471	NYWCITDWPAZNBU-SVBPBHIXSA-N	426.597	5.827	5	1	IKBF	
COc1cccc(C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1	103279969	VBESUWMOLJOGJN-JOMKWTIYSA-N	436.616	5.574	5	1	IKBF	
CC(C)(Oc1ccc(Br)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	586995833	JJLATYBVEKOWFA-UHFFFAOYSA-N	433.309	5.736	5	1	IKBF	
Nc1ccc([N+](=O)[O-])cc1-c1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587922357	BXUHUWTYLVXRNA-UHFFFAOYSA-N	430.464	6.255	5	1	IKBF	
Cc1cc(OCCn2c(O)cc(-c3ccc([N+](=O)[O-])cc3)c2O)c(C(C)C)cc1Cl	587942846	CIOAYHDBLVZFEC-UHFFFAOYSA-N	430.888	5.639	5	1	IKBF	
CCc1cnc(-c2cnc(NCc3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174819	IHQVAMRMWXAYMQ-UHFFFAOYSA-N	431.521	5.658	5	1	IKBF	
O=C(c1ccc(Nc2ccc([N+](=O)[O-])cc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1	299854951	APWYLDLKFLIDGA-UHFFFAOYSA-N	442.947	5.082	5	1	IKBF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587204543	WLGVJCVIBJUOCK-UHFFFAOYSA-N	438.491	5.176	5	1	IKBF	
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Cl)c1	28646031	NTFSUFCAYMABRG-UHFFFAOYSA-N	432.310	6.216	5	1	IKBF	
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cc(F)cc(F)c1	96269761	DAKDDXUSLPNQJJ-UHFFFAOYSA-N	442.425	5.350	5	1	IKBF	
Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3ccccc32)c1	103258712	WQDFNETVJATCKG-UHFFFAOYSA-N	446.532	5.340	5	1	IKBF	
Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980191	QKRHRFPMVYGUIJ-UHFFFAOYSA-N	434.253	5.305	5	1	IKBF	
C[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325256	DAZXJJBTTXIDNK-RBBKRZOGSA-N	427.815	5.367	5	1	IKBF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12	1857608119	WMCBJYZKRPMMAZ-NTCAYCPXSA-N	445.010	6.173	5	1	IKBF	
C[C@H](Cc1ccccc1[N+](=O)[O-])[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333136	HRIHTHLERJOMAZ-GKLUMCFYSA-N	435.451	5.436	5	1	IKBF	
O=C(O)CCCCCCCCCCCCc1nc2c3ccccc3c3ccccc3c2[nH]1	587957895	ZSWUCEGBBLZUIW-UHFFFAOYSA-N	430.592	7.788	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCCc1ccc([N+](=O)[O-])cc1)c1ccccc1	963257373	IYEOCRRRBIOATN-SKCUWOTOSA-N	428.576	6.518	5	1	IKBF	
O=[N+]([O-])c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1	199359413	DTHKZYONTWSXTK-UHFFFAOYSA-N	446.547	5.012	5	3	IKBF	
CCN(C(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1)c1ccc(Cl)cc1	28367506	RGYCYSDSCLBWRL-UHFFFAOYSA-N	426.856	5.716	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2	28825407	BPJPUWVKKKMZBI-CBQGHPETSA-N	444.393	5.362	5	1	IKBF	
COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccoc2)c1OC	68244666	IFBVAQAABVLSEV-UHFFFAOYSA-N	430.480	5.265	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2nc(NCC3CC3)ncc2-c2ncc(-c3ccccc3)s2)c1	82163557	RQSRHTBYGVPUSH-UHFFFAOYSA-N	429.505	5.664	5	1	IKBF	
Clc1ccccc1OCc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587063356	LFHWJBSEVLZGBT-UHFFFAOYSA-N	436.902	6.559	5	1	IKBF	
O=C(N[C@H](c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1	587220938	DSQPYWDTTFISFZ-RUZDIDTESA-N	427.507	6.389	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(Br)c(F)cc4[nH]3)c2)cc1	587272556	NYLYYEZXICQYAY-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-]	587337553	QBYMSIJGPDRWJG-VWNXMTODSA-N	437.423	5.113	5	1	IKBF	
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)s1	84687511	KFYBRPOUANUUAV-UHFFFAOYSA-N	440.874	6.531	5	1	IKBF	
Cc1ccc(C2=NO[C@]3(CSc4ccccc4C3=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	103190464	MMCIUJFHXKLMJO-XUZZJYLKSA-N	430.485	5.149	5	1	IKBF	
Brc1cc2c(cc1/C=C/c1nc3c4ccccc4c4ccccc4c3[nH]1)OCO2	586999354	YGAVFTGVNXGJGB-MDZDMXLPSA-N	443.300	6.531	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc2cc([N+](=O)[O-])ccc2o1	587860390	STDWNQLTFUZTQM-UHFFFAOYSA-N	446.246	5.599	5	1	IKBF	
COc1cc(Cl)cc2[nH]c3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(=O)c12	1911573796	LQRLZBDSJFCZLW-UHFFFAOYSA-N	435.785	6.034	5	1	IKBF	
Cc1ccc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)cc1	95576748	WQENELGYPMNPMO-UHFFFAOYSA-N	431.853	5.021	5	1	IKBF	
O=[N+]([O-])c1c(Cl)cc(Nc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Cl	103284045	NGXUHBNJFMUDRK-UHFFFAOYSA-N	431.541	5.621	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)CC2=O	587463506	XXWWGQSPTQSAFR-NRFANRHFSA-N	427.840	5.873	5	1	IKBF	
O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C(F)(F)F)cc2)c1	1857600490	CSNLTVLVCQRXLB-UHFFFAOYSA-N	444.325	5.259	5	1	IKBF	
Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c12	45367966	SSIFDQPDUDNBET-UHFFFAOYSA-N	425.396	5.654	5	1	IKBF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1cccc([N+](=O)[O-])c1	73160407	HKHCYNCFDAWCMW-UHFFFAOYSA-N	437.399	5.419	5	1	IKBF	
CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	103201815	IKJNZRLIIBLRBS-IBGZPJMESA-N	444.274	5.859	5	1	IKBF	
Nc1ccc(-c2ccc3[nH]c(-c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)nc3c2)cc1N	587271488	CULWPNHNIBPTKI-UHFFFAOYSA-N	437.459	5.762	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587754327	YBHYJSMTUOYMQC-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
CN(C)CCCCOc1cccc2c1oc1c(NCCCN(C)C)c3ccccc3nc12	1772610863	CAJZBARLBDCASD-UHFFFAOYSA-N	434.584	5.218	5	1	IKBF	
CC(C)(C)c1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C(C)(C)C)ccc2O)c1	5834776	TXLFKLPZKULTBI-UHFFFAOYSA-N	433.548	6.781	5	1	IKBF	
CC(=O)n1c2ccccc2c2cc[n+](Cc3ccccc3)c(/C=C/c3ccc([N+](=O)[O-])cc3)c21	40422056	ISWATSBGWYIQBZ-DTQAZKPQSA-N	448.502	5.869	5	1	IKBF	
C[C@@]1(c2cc(Cl)cc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328889	KOOVGNAQECBPGD-UNMCSNQZSA-N	427.815	5.367	5	1	IKBF	
C[C@]1(c2c3ccccc3cc3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354900	OXIAGKFEXXWNLI-OFSOJUDTSA-N	448.493	7.112	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(SCc3ccccc3)c([N+](=O)[O-])c1)CC2=O	587490478	GNZBZDHTLVQYOK-HSZRJFAPSA-N	449.528	6.252	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@@H](OCc2cc(F)ccc2F)c2ccc(Cl)cc2Cl)cn1	66078163	DCWUIPQSRZUJNL-QGZVFWFLSA-N	428.222	5.334	5	1	IKBF	
O=[N+]([O-])c1ccc2[nH]cc(C(c3ccc(F)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1	96932510	XQOXKWOWAUENHP-UHFFFAOYSA-N	430.395	5.785	5	1	IKBF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587204220	WLDBRCARAFRONQ-NRFANRHFSA-N	439.471	5.312	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-c1ccc([N+](=O)[O-])cc1	587574266	DXHKZECMWGLWCF-JYFHCDHNSA-N	439.423	5.670	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1cccc3ccc4cccc2c4c13	587602884	JQHPVDNXPAXUQI-VAVYLYDRSA-N	444.442	5.752	5	1	IKBF	
CCC[C@H](CC1(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781291	ICFHOULGFYNRDM-LJQANCHMSA-N	435.524	5.833	5	1	IKBF	
C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(O)(c2ccccc2)c2ccccc2)CC1	13862629	FAZBIMFLHFSGHN-UHFFFAOYSA-O	449.659	5.008	5	1	IKBF	
CC(=O)O[C@H]1C(=O)N(c2ccccc2)[C@H]1c1cc2c3ccccc3ccc2c2ccccc12	29318245	YPUKDNNTBVXIAL-WUFINQPMSA-N	431.491	6.166	5	1	IKBF	
O=[N+]([O-])c1cc(-c2cc3ccccc3[nH]2)ccc1-c1cc2ccc(Br)cc2[nH]1	103259917	FNQKRCCSVKHUQF-UHFFFAOYSA-N	432.277	6.654	5	1	IKBF	
CC(C)=CCOc1cccc2c(=O)c3c(OCC=C(C)C)c(CC=C(C)C)ccc3oc12	238775133	ITTRQDNOUDSAEW-UHFFFAOYSA-N	432.560	7.145	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c(Br)cnc(Cl)c2[nH]1	586968665	HEZUJWSLLSNSHC-UHFFFAOYSA-N	441.738	5.697	5	1	IKBF	
Cc1csc(SCc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)n1	587021254	KGAZIYLGHBDOKO-UHFFFAOYSA-N	437.593	7.594	5	1	IKBF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12	587280294	RMUKYJXLQAGMQI-UHFFFAOYSA-N	434.358	5.219	5	1	IKBF	
O=C1C[C@@H](c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587534514	ZTPHVPXFEUOCQK-QHCPKHFHSA-N	431.513	6.331	5	1	IKBF	
O=[N+]([O-])c1cccc([C@@]2(c3cccc(F)c3)c3ccsc3CCN2Cc2cccnc2)c1	962992551	HDFPRARTVXAKBA-VWLOTQADSA-N	445.519	5.541	5	1	IKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccc5ccccc5n4)cc-3oc2c1	102893010	HBUSWSPOTSQXDN-GDWJVWIDSA-N	444.538	6.713	5	1	IKBF	
CCN(CC)CC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338483	BBBXCFBUKUALHX-OAQYLSRUSA-N	443.431	6.796	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1	238730570	FNAJVVMDXCOSFY-LJJHFPLMSA-N	434.664	7.486	5	1	IKBF	in-vivo
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	586972652	JUMRIEWGENLMBX-UHFFFAOYSA-N	427.529	7.193	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o1)O2	587379807	WWILLCCPACVLIP-FQEVSTJZSA-N	428.828	5.017	5	1	IKBF	
CNc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587506324	RMXRZBKVVNISCP-SANMLTNESA-N	446.478	5.563	5	1	IKBF	
Cc1[nH]c2ccc(F)c(Cl)c2c1-c1c([N+](=O)[O-])ccc(OCc2ccccc2)c1F	587629307	JOTWNFJHHCFXRV-UHFFFAOYSA-N	428.822	6.562	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C/c2c3ccccc3cc3ccccc23)N1	587818772	JJLXMZSAGWCMOY-XQAICKPSSA-N	446.363	7.183	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2cc1Cl	587015893	XAPDGKJJRAPJRY-UHFFFAOYSA-N	425.684	6.222	5	1	IKBF	
Nc1c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)sc2cc(Br)ccc12	587031017	KXTFHHDKJFVIQU-UHFFFAOYSA-N	446.333	5.886	5	1	IKBF	
CCOc1ccccc1[C@](N)(c1nc2c3ccccc3c3ccccc3c2[nH]1)C(F)(F)F	587092410	MEIAMAZAURSSET-DEOSSOPVSA-N	435.449	6.033	5	1	IKBF	
Ic1cccc(/C=C\c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587184407	SCUAYOIGOASGIP-HJWRWDBZSA-N	448.267	5.434	5	1	IKBF	
Cc1ccc(-n2cccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1	587744381	DXJSVLWLMBOHLL-ASSNKEHSSA-N	444.304	5.219	5	1	IKBF	
Cc1c(C(=O)c2cc3ccccc3c3ccccc23)c2ccccc2n1CCN1CCOCC1	13742610	HBEOCIFXDAROAJ-UHFFFAOYSA-N	448.566	5.819	5	1	IKBF	
CC[C@@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2ccc([N+](=O)[O-])cc2)n1	82149092	ZPRWADPUHMULBW-GOSISDBHSA-N	447.539	5.233	5	1	IKBF	
CN(C(=O)c1cnc(NC2CCCCC2)nc1-c1ccc([N+](=O)[O-])cc1)C1CCCCC1	82216912	MWIXHOYUFSNYQV-UHFFFAOYSA-N	437.544	5.201	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)ccc1Cl	587047554	KTYBJXAQUAAERE-KXFIGUGUSA-N	446.610	6.076	5	1	IKBF	
COc1cc2c3c(c1)O[C@](CCCc1ccc([N+](=O)[O-])cc1)(c1ccccc1)[C@@H](C2)C3=O	587434068	QIDLSSYCGYMZMB-BKMJKUGQSA-N	429.472	5.269	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)CC2=O	587463508	XXWWGQSPTQSAFR-OAQYLSRUSA-N	427.840	5.873	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](c1ccc([N+](=O)[O-])cc1)(c1cccc([N+](=O)[O-])c1)CC2=O	587472752	MGCDFVGVETXGOZ-DEOSSOPVSA-N	448.431	5.070	5	1	IKBF	
O=[N+]([O-])c1ccc2c(Nc3ccc(Cl)cc3)c(-c3ccc(Br)cc3)[nH]c2c1	587644208	PVYFAAPWENIEJJ-UHFFFAOYSA-N	442.700	6.903	5	1	IKBF	
Cc1ccc2nc(-c3ccccc3N3C(=O)CS[C@@H]3c3ccccc3[N+](=O)[O-])[nH]c2c1	103209677	WNCJZCDMUQKYML-HSZRJFAPSA-N	430.489	5.225	5	1	IKBF	
Cc1nc(COc2cccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)cs1	587020014	BVPIHLVWCOGHEP-UHFFFAOYSA-N	445.298	5.245	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3c(Cl)ncnc3[nH]2)ccc1Sc1nc2ccccc2s1	587036829	ATVLSNCKMMKRNY-UHFFFAOYSA-N	440.897	5.342	5	1	IKBF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587258818	UAONZLKGUZPSLW-IBGZPJMESA-N	446.514	5.231	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587750495	IEVXFEBHJCHEIF-FIKIJFGZSA-N	444.304	5.166	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C=C/c2c3ccccc3cc3ccccc23)N1	587818767	JJLXMZSAGWCMOY-ONAUMAPUSA-N	446.363	7.183	5	1	IKBF	
Cc1ccccc1CN(C)CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1	28640681	RKGSMPSZTMTTKP-UHFFFAOYSA-N	443.587	6.716	5	1	IKBF	
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2COc3ccccc3O2)s1	84687823	CZVVVMJVSLOVTG-QGZVFWFLSA-N	430.913	5.152	5	1	IKBF	
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@@H](C(=O)c1ccccc1)[C@@H]1C(=O)Nc2ccccc21	102907026	KAZJGRODHBLIRJ-DHIUTWEWSA-N	425.444	5.087	5	1	IKBF	
CC(C)(C)c1nc(Nc2ccc([N+](=O)[O-])cc2F)sc1Cc1ccc2c(c1)OCO2	1772627979	VZMFPKYDLSZLLM-UHFFFAOYSA-N	429.473	5.551	5	1	IKBF	
CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4cc([N+](=O)[O-])ccc4O)nc(N)c23)C1	1857631695	CFTCJIYYEUQFDJ-GFCCVEGCSA-N	444.582	5.331	5	1	IKBF	
O=c1c2ccc(OCc3ccc(SC(F)(F)F)cc3)cc2[nH]c2cc(F)cc(F)c12	1911575452	KDLUVJMRWZGFKZ-UHFFFAOYSA-N	437.389	6.150	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl	98081896	DZBDRIXEAPQRRU-UHFFFAOYSA-N	430.648	5.333	5	1	IKBF	
FC(F)(F)c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(C(F)(F)F)c1	587094792	HPPYOQPSMHHOFY-UHFFFAOYSA-N	432.327	6.364	5	1	IKBF	
FC(F)(F)c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(Br)cn1	587116140	PMEMMOAQRAGTQP-UHFFFAOYSA-N	444.214	5.503	5	1	IKBF	
O=[N+]([O-])c1cccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12	587153700	ZJGIBRPSNBKDRB-UHFFFAOYSA-N	446.467	5.150	5	1	IKBF	
O=C1C[C@H](c2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccn23)Oc2c1ccc1c2CCCC1	587512172	LOEZTCDJZLZQRV-JOCHJYFZSA-N	439.471	5.495	5	1	IKBF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1	587933024	ITMLAWKJRSNEEK-LJQANCHMSA-N	438.281	5.422	5	1	IKBF	
CCCCCCN(CCCCCC)C[C@@H](O)c1cccc2c1cc(Cl)c1ccccc12	16975560	IBESNNWPPQNXQS-MUUNZHRXSA-N	440.071	8.142	5	1	IKBF	
C[N+]1(C)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1	29042722	LSPYKEZXDGMHKJ-UHFFFAOYSA-N	436.684	5.046	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OC[C@H](C)CC)cc1[N+](=O)[O-])CC2=O	587468727	CTZKDQIQOKCJIR-SZNDQCEHSA-N	443.496	5.393	5	1	IKBF	
Cc1ccc(Oc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2[N+](=O)[O-])cc1	587512366	XDBZDKWSCQTEGC-VWLOTQADSA-N	429.472	6.281	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1C(=O)O	963242953	QTJODVDWLZPNBT-WINIVTDRSA-N	444.531	5.550	5	1	IKBF	
COc1cc2c(cc1OC)C[N@@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@H]1C2)OCO4	1857618983	BTZVFYMYBLNIBS-GIGWZHCTSA-N	444.551	5.193	5	1	IKBF	
COc1ccc(OC)c(-c2cccc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)n2)c1	25143870	XRBGXBFIRYOFPV-UHFFFAOYSA-N	445.431	5.186	5	1	IKBF	
CCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O	169310194	OQCCQVXGIPCPCB-UHFFFAOYSA-N	440.459	5.197	5	1	IKBF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587258588	OPFAJIXDBGWJAT-VWLOTQADSA-N	444.538	6.441	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587831314	WXWQVTSHHYEDIS-SHZVTRLKSA-N	446.319	5.869	5	1	IKBF	
CCCCNC(=O)Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1	1772584379	JAOZZZDNAMBUTQ-UHFFFAOYSA-N	430.917	5.960	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)O2	587391712	XLDUODGDASDJGK-XMMPIXPASA-N	441.487	5.503	5	1	IKBF	
COC(=O)c1c(Cc2cccc([N+](=O)[O-])c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627653	HAHYTLKGDPRDGA-UHFFFAOYSA-N	446.303	5.491	5	1	IKBF	
Cc1coc2c3ccc4c(c3c3[nH]c(-c5cccc(C(F)(F)F)c5)nc3c12)CCCC4(C)C	1857648298	YMIZZFQYEKXDNT-UHFFFAOYSA-N	448.488	8.070	5	1	IKBF	
O=c1c2ccccc2n(CCCn2c3ccccc3c(=O)c3ccccc32)c2ccccc12	38560329	LKWJTCPWUVQELO-UHFFFAOYSA-N	430.507	5.713	5	1	IKBF	
COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C(C)(C)C)cc4)c3oc2c1OC	96933372	MIDHPJVBVQAOIW-UHFFFAOYSA-N	448.515	5.945	5	1	IKBF	
Cc1ccc(-c2csc3ncnc(SCc4nc5cc([N+](=O)[O-])cnc5[nH]4)c23)cc1	587037599	HKTVZRAKQIZNCM-UHFFFAOYSA-N	434.506	5.139	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cc(Cl)ncc3[nH]2)ccc1Sc1nc2ccccc2s1	587037817	NPZHWYDTNIZRNI-UHFFFAOYSA-N	439.909	5.947	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	587575298	IUFTZXAMUQCBLH-ZJSXRUAMSA-N	429.384	5.263	5	1	IKBF	
O=Cc1c2ccccc2c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc12	587604166	URUKUGQWCQGGPA-WNJJXGMVSA-N	446.458	6.214	5	1	IKBF	
C[C@]1(c2c3ccccc3cc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604223	VHZPHZWFAIBYKZ-GGXMVOPNSA-N	432.475	6.576	5	1	IKBF	
O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)cc3)s2)cc(C(F)(F)F)c1	653854691	ZNSSGHAJEMXDEW-UHFFFAOYSA-N	431.848	6.078	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2cc3c(=Nc4cccc(Br)c4)nc[nH]c3s2)cc1	1857655733	ZNSQMYMNCUTQSZ-UHFFFAOYSA-N	427.283	5.195	5	1	IKBF	
Cc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1	43013543	QWWWQGYXXHPFLG-UHFFFAOYSA-N	431.520	5.042	5	1	IKBF	
O=C1S/C(=C\c2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Cl)cc1	84712619	GMCUOUPIWVXCTM-XKZIYDEJSA-N	430.916	6.278	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc12	169339204	STVQJPWGIHNZPH-LHSJRXKWSA-N	442.308	6.884	5	1	IKBF	
Cc1c(-n2cccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cccc1[N+](=O)[O-]	587746615	MYIABEZFIKYILC-LAJNKCICSA-N	444.304	5.219	5	1	IKBF	
O=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1)n1nc2cc1Oc1ccc(F)cc1-2	587875657	UAVFWPHZPACRHA-UHFFFAOYSA-N	431.379	4.971	5	1	IKBF	
O=C(Nc1nc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cs1)c1cccs1	587019094	FSZPVUARMVLGFJ-UHFFFAOYSA-N	440.553	6.230	5	1	IKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(F)c1	587145602	ZYCYRXFVNDPRMK-UHFFFAOYSA-N	448.457	6.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)[C@@H](C[N+](=O)[O-])c2ccccc2)N1	587745607	JXNZNCKANMSODS-ASUYLVSUSA-N	435.337	5.250	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1	587779181	QOYPARHTUFYOMI-JBEBIEQOSA-N	435.340	6.222	5	1	IKBF	
CCCCN(CCCC)CCOc1ccc2c(=O)c3c(Cl)c(Cl)ccc3[nH]c2c1	1857557716	ZYMYGWAOBBJDMQ-UHFFFAOYSA-N	435.395	6.269	5	1	IKBF	
CC(/C=C\C=C(C)\C=C/[C@]1(O)C(C)(C)CCC[C@]1(C)O)=C/C=C/C=C(C)/C=C\C(=O)O	238789286	NYWCITDWPAZNBU-KIGGKLIDSA-N	426.597	5.827	5	1	IKBF	
Cc1ccc2c3c(cc(-c4cc(Br)cc([N+](=O)[O-])c4)nc13)-c1ccccc1C2=O	586994087	TWMYCOQUTSZSIJ-UHFFFAOYSA-N	445.272	6.092	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)o1	587743992	CIQLYKMRDYHBKX-LAJNKCICSA-N	445.288	5.688	5	1	IKBF	
Cc1c(-n2cccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cccc1[N+](=O)[O-]	587746617	MYIABEZFIKYILC-XUSGNXJCSA-N	444.304	5.219	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cc2cc(C)ccc2nc1O	1857648456	YBMKSVHWPSFVSR-OAQYLSRUSA-N	445.412	5.534	5	1	IKBF	
CCCOCCCNc1ncc(-c2nc(C)c(C)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163422	BETXSDYMFQPOTR-UHFFFAOYSA-N	427.530	5.021	5	1	IKBF	
O=C(O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587512867	PDWYLCCRGUOEEJ-SANMLTNESA-N	443.455	5.081	5	1	IKBF	
CC(=O)Oc1cccc2nc3c(OC(C)=O)ccc(CC=C(C)CCC=C(C)C)c3nc12	2356339540	PCGWNGWRZPYWHR-UHFFFAOYSA-N	432.520	5.869	5	1	IKBF	
O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1	103278228	RTDHONVBKUIQIL-NRFUFCHMSA-N	447.599	5.707	5	1	IKBF	
COc1cc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c(OC)c([N+](=O)[O-])c1	587261001	OVPOGRRBPFHEGT-UHFFFAOYSA-N	432.461	5.432	5	1	IKBF	
O=C1C[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587514555	ZQOBZOOKAZLHLV-RUZDIDTESA-N	444.443	5.291	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	963634562	KMEXKMGOFWWFRL-AMXDTQDGSA-N	428.872	5.149	5	1	IKBF	
COc1cccc(N=c2[nH]c(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)c1	1857759938	SCJLQUVHFRMLKF-UHFFFAOYSA-N	440.381	5.398	5	1	IKBF	
O=C1C[C@@H](c2c(-c3cccc([N+](=O)[O-])c3)nc3ccccn23)Oc2c1ccc1c2CCCC1	587512126	LILBVKLCGSHOQR-QFIPXVFZSA-N	439.471	5.495	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587691060	BOQRJLYQMCUNKQ-VGDKGRGNSA-N	434.092	5.427	5	1	IKBF	
CC(C)(C)Oc1cc(Cc2ccccc2)c(O)n1-c1cccc(Br)c1[N+](=O)[O-]	587936430	IXPRCXFMIRQNDU-UHFFFAOYSA-N	445.313	5.622	5	1	IKBF	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(OC(C)(C)C)cc(C(C)C)c1O	587943198	PXRXHIFZPNZPSG-UHFFFAOYSA-N	429.286	5.602	5	1	IKBF	
Cc1cnc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)o1	105190579	PMECRKQOYBAFAZ-JKTDJZPLSA-N	433.512	5.498	5	1	IKBF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587014414	LFNZLVNCFUXPOO-UHFFFAOYSA-N	449.717	5.986	5	1	IKBF	
O=[N+]([O-])c1cc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1[N+](=O)[O-]	587159886	XHPINBHWYYURGL-IBGZPJMESA-N	442.790	5.340	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587748670	BAURNELOIBEDEC-GTJPDFRWSA-N	442.288	5.182	5	1	IKBF	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)cc(-c2ccc(Cl)cc2)c1O	587943331	WMRBFENSQYUIHK-UHFFFAOYSA-N	441.640	5.327	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	587544699	FWZUYPKCHZCMOL-XLIONFOSSA-N	431.322	5.022	5	1	IKBF	
COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3cnc4ccccc4c23)cc1	1772576854	WQVBCRPFMWKAKH-UHFFFAOYSA-N	441.328	6.888	5	1	IKBF	
Cc1ccc(C)c2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc12	587037826	NTGDEEKIRZNUGI-UHFFFAOYSA-N	432.530	6.516	5	1	IKBF	
Cc1cc(Br)c2[nH]c(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)nc2c1	587135520	FOWNFTDCPRXIAB-UHFFFAOYSA-N	440.272	6.324	5	1	IKBF	
COc1cc(/C=C/c2ccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1	1772636295	RESPCUWTJYNRQY-LDKZCNOQSA-N	431.444	5.401	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=Nc3cccc(O)c3)c2c1	1857632722	FTGZVBPWZXMQTO-UHFFFAOYSA-N	426.354	5.095	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1c(Br)c2ccccc2c2ccccc12	5783530	JRKCGLHVLYUBRH-JOCHJYFZSA-N	428.414	6.691	5	1	IKBF	
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3s2)s1	84687512	QHFHZQANHHCMNS-UHFFFAOYSA-N	429.954	6.122	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1	96271058	ILMCPEAFWSFNIE-UHFFFAOYSA-N	433.445	5.333	5	1	IKBF	
CC(C)=CCC/C(C)=C\Cc1cc2c(=O)c3ccc(O)cc3oc2c2c1OC(C)(C)C=C2	238781364	FWYAJAZTGLXSRW-NVMNQCDNSA-N	430.544	7.071	5	1	IKBF	
O=[S@@](Cc1nc2c3cccnc3c3ncccc3c2[nH]1)C(c1ccccc1)c1ccccc1	586961278	UCCKTKIAWASOIU-XIFFEERXSA-N	448.551	5.698	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Br)c(F)c(F)c2[nH]1	586968621	GKTVEMLBLXWPOJ-UHFFFAOYSA-N	442.285	5.927	5	1	IKBF	
Clc1cc(Cl)c(Br)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	586974622	FPTIZSZIKQQMCQ-UHFFFAOYSA-N	442.143	7.606	5	1	IKBF	
Cc1nc(COc2cccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)cs1	587020207	HKTYBFJWZNYUIW-UHFFFAOYSA-N	445.298	5.245	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-c1ccc([N+](=O)[O-])cc1	587574270	DXHKZECMWGLWCF-ZEQKJWHPSA-N	439.423	5.670	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ncccc2[N+](=O)[O-])cc1	587577596	SZYPTGNTVRHDOR-OFVILXPXSA-N	440.411	5.065	5	1	IKBF	
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc([N+](=O)[O-])cc3)ccc12	1857645237	IHIYYBGYWYIXMO-UHFFFAOYSA-N	441.531	6.355	5	1	IKBF	
CC(C)=CCc1c2c(c3oc4c(C(C)(C)O)cc(O)cc4c(=O)c3c1O)C(C)(C)[C@H](C)O2	14693236	UZFQFSWIIKYKFR-ZDUSSCGKSA-N	438.520	5.152	5	1	IKBF	biogenic
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1cccc3ccc4cccc2c4c13	587602879	JQHPVDNXPAXUQI-SVEHJYQDSA-N	444.442	5.752	5	1	IKBF	
C(=C\c1nc2c3ccccc3c3ccccc3c2[nH]1)\c1ccc(OCc2ccccc2)cc1	587784100	LECKKYIFDGADLA-MNDPQUGUSA-N	426.519	7.619	5	1	IKBF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	963634563	KMEXKMGOFWWFRL-IPQOISQHSA-N	428.872	5.149	5	1	IKBF	
Cc1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2cc1Cl	587118911	RNKKPIZHRGOYOQ-UHFFFAOYSA-N	435.793	5.364	5	1	IKBF	
O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(F)c(Cl)cc4[nH]3)cc2)nc1C(F)(F)F	587119478	WTYQNSVTKWPJMN-UHFFFAOYSA-N	439.756	5.194	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc4ccccc34)c12	587645677	AVQFIBNSRVWXTH-UHFFFAOYSA-N	433.389	6.977	5	1	IKBF	
CC(/C=C\C=C(C)\C=C/[C@]1(O)C(C)(C)CCC[C@]1(C)O)=C/C=C\C=C(C)\C=C/C(=O)O	238789284	NYWCITDWPAZNBU-MBYTXKAPSA-N	426.597	5.827	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)cc(Cl)c2[nH]1	587057510	XZKKQHMIVJIRPN-OAHLLOKOSA-N	441.702	5.558	5	1	IKBF	
C[C@@]1(c2c(Cl)cccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327827	RTYLYIVRMZWHKM-DENIHFKCSA-N	427.815	5.367	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587702341	YNVXECYZTKMGNX-XTZNXHDOSA-N	427.701	5.142	5	1	IKBF	
C[C@]1(c2cc(Cl)cc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328883	KOOVGNAQECBPGD-IFMALSPDSA-N	427.815	5.367	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587824428	WOGSZSCPAZTOQE-HWRSSNJWSA-N	448.335	6.331	5	1	IKBF	
C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)cc1	13812775	YFVOLUIACKGBQW-UHFFFAOYSA-N	444.451	7.263	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Br)c1	49816757	RMSGLBWSFHPNIN-HXUWFJFHSA-N	443.272	5.923	5	1	IKBF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	586881753	IJNFMTHGOPYZKP-UHFFFAOYSA-N	426.519	7.384	5	1	IKBF	
O=C(N[C@H](c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccccc1	587223611	OKEZBCVGSBPYRK-RUZDIDTESA-N	429.483	5.179	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cc([N+](=O)[O-])cnc2[nH]1	587959679	NCZDXRDBSLTULS-RCHUDCCISA-N	448.611	7.720	5	1	IKBF	
Cc1c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cnn1-c1ccc(Cl)cc1	587075738	LIKNKVJYDKVKPZ-UHFFFAOYSA-N	432.665	5.048	5	1	IKBF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc([N+](=O)[O-])cc2[nH]1	587087327	OLGLTNYDTHIZLG-CLFYSBASSA-N	428.279	5.502	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c(-c3ccc([N+](=O)[O-])cc3)nc3ccccn13)CC2=O	587471780	UUWBCIRBUUQCEL-OAQYLSRUSA-N	443.459	5.274	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587857041	ZHFNZLGUSWYISZ-MLCYQJTMSA-N	448.317	5.244	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c12	587950450	QSQMYEWIGWUPPJ-RAXLEYEMSA-N	436.265	6.196	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2ccccc12	169338440	GAUUENSWVJAVIG-FOIQADDNSA-N	441.415	6.596	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C=C\c2c3ccccc3cc3ccccc23)N1	587818769	JJLXMZSAGWCMOY-VEQQZKOLSA-N	446.363	7.183	5	1	IKBF	
O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(Sc2ccc(O)cc2)cc1	1857655015	YGKKRHBEPOBSTM-UHFFFAOYSA-N	434.395	5.723	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3cccc(F)c3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163770	XHIYPXGJMQWTPL-UHFFFAOYSA-N	433.443	5.117	5	1	IKBF	
COCCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1	1857655146	KCLSIFXAYSCOTP-UHFFFAOYSA-N	431.410	6.049	5	1	IKBF	
O=c1cc(COc2cccc(I)c2)c2c(ccc3ccccc32)o1	103264203	DYQVNCATCAWCGZ-UHFFFAOYSA-N	428.225	5.130	5	1	IKBF	
Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4cccc([N+](=O)[O-])c4)CC(O)=C32)cc1	103890118	OXISDMSNVWSNKT-BCHFMIIMSA-N	425.488	6.532	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)[nH]c2cc1[N+](=O)[O-]	587113767	ZRYNGCAFSYJUKI-UHFFFAOYSA-N	444.325	5.857	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2cc1Cl	587051129	XSMZEZRYDAXRER-UHFFFAOYSA-N	434.282	7.265	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4c(F)cnc(Br)c4[nH]3)c2)cc1	587271495	DFFOMKCPNXFQJC-UHFFFAOYSA-N	429.205	5.227	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	963634566	KMEXKMGOFWWFRL-YTEVENLXSA-N	428.872	5.149	5	1	IKBF	
Cc1c(F)ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12	587037067	DEHBLBBNKOOVHR-UHFFFAOYSA-N	436.493	6.347	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc([N+](=O)[O-])c1	587135476	CNADMEQTWSGKSW-UHFFFAOYSA-N	426.791	5.814	5	1	IKBF	
COc1cc(OCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)ccc1[N+](=O)[O-]	587261417	BDMZNIJWCQUPRR-UHFFFAOYSA-N	432.461	5.335	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)CC2=O	587462249	OIIVUGNIQVBMQI-NRFANRHFSA-N	427.840	5.873	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(COc3ccc([N+](=O)[O-])c(C)c3)o1)CC2=O	587473498	WDOPNBFDXUGMNU-HSZRJFAPSA-N	437.448	5.440	5	1	IKBF	
O=[N+]([O-])c1ccc(Cl)cc1[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963832303	NREZPZVLXFUFEX-QHCPKHFHSA-N	433.895	5.544	5	1	IKBF	
O=[N+]([O-])c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1Nc1ccc2ncsc2c1	64479851	QCHGUOQMJHHRMY-UHFFFAOYSA-N	433.280	5.789	5	1	IKBF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccc([N+](=O)[O-])cc1	73141849	YNVBBNXJZVZJPN-UHFFFAOYSA-N	437.399	5.419	5	1	IKBF	
CCCCCCNc1c2c3ccc(Sc4ccc(OC)cc4)c4cccc(c-2nc1=O)c43	95595091	KAVJRUFVDNKWQL-UHFFFAOYSA-N	442.584	6.881	5	1	IKBF	
Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cc(-c3ccccc3)nc3ccc(Cl)cc23)o1	103281357	UAODVIDBLQQREW-UHFFFAOYSA-N	431.839	5.519	5	1	IKBF	
COc1cc([C@@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)cc([N+](=O)[O-])c1O	104049830	PFWXQGAGEJDLDU-QFIPXVFZSA-N	437.496	5.797	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2cc1Cl	587021865	SKIBERDLKQWEQT-UHFFFAOYSA-N	448.895	6.054	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c12	587132060	IISVAZBHJUMYLE-DAFODLJHSA-N	434.118	5.100	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1F	587139274	FKKYKHRAOQONGH-UHFFFAOYSA-N	438.562	5.712	5	1	IKBF	
O=C1CC2(Oc3c1ccc1c3CCCC1)c1cccc3ccc4ccc5cccc2c5c4c13	587529077	IMSQPXFMWHRVIM-UHFFFAOYSA-N	426.515	7.247	5	1	IKBF	
O=[N+]([O-])c1ccc2c(-c3ccc(Br)cc3)c(-c3ccc(O)cc3O)[nH]c2c1	587643751	JEDPORZTLYNNJC-UHFFFAOYSA-N	425.238	5.584	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587745259	HDRGHLFXWAZQPD-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6CC5)C=C4C)c(C)c3CC	13434152	ARGFMOJMHPGELD-UHFFFAOYSA-N	448.614	7.494	5	1	IKBF	
O=[N+]([O-])c1ccc([C@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	28885739	IEAJIOYCAZAKHN-CLJLJLNGSA-N	435.568	5.132	5	1	IKBF	
O=[N+]([O-])c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	95573780	DIEIWNOFBIIDTA-UHFFFAOYSA-N	449.601	5.379	5	1	IKBF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccccc1[N+](=O)[O-]	104039014	OXYNVJNSPBKTFQ-HNNXBMFYSA-N	426.498	5.053	5	1	IKBF	
COC(=O)c1ccc(Oc2ccc3nc(-c4cc(Cl)cc([N+](=O)[O-])c4F)[nH]c3c2)cc1	587140322	ZAELFCZGTKHRNK-UHFFFAOYSA-N	441.802	5.510	5	1	IKBF	
O=C1C[C@@H](c2cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587508928	GPDHVFFYKVTIQP-QHCPKHFHSA-N	445.471	5.465	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)o1	587748038	RXANNENIJFXQMI-XUSGNXJCSA-N	445.288	5.688	5	1	IKBF	
COc1cccc2c3c(cnc12)CCN[C@]3(C)c1ccc2ccc3cccc4ccc1c2c34	963061914	ZGNQIKDLRFSRIZ-SSEXGKCCSA-N	428.535	6.550	5	1	IKBF	
O=C(Nc1ccccc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1	1772594177	MFJCXKKXMNOKEZ-UHFFFAOYSA-N	427.294	5.157	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc12	587076791	OOTMZTVKKPJOTP-UHFFFAOYSA-N	445.660	5.322	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc3cccc1c23	587103814	BDNVUAIRUNBABL-UHFFFAOYSA-N	444.446	6.814	5	1	IKBF	
CCS(=O)(=O)c1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1	587136148	DCNPHTMNYMJVLP-UHFFFAOYSA-N	439.468	5.046	5	1	IKBF	
O=[N+]([O-])c1cncc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c12	587785161	XUWNTUZSQMYHFR-UHFFFAOYSA-N	436.471	5.703	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587849254	RRJQVOAIOJUNOO-YBTHPKLGSA-N	447.329	5.849	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCCC[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1	963642533	YSNZGIOOUYNBHA-GJYADEQXSA-N	430.932	5.353	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1cc(C(C)(C)C)nc2c1cc(Cl)c1ccccc12	169334332	ONUUKYCTCFNDND-DEOSSOPVSA-N	441.059	7.275	5	1	IKBF	
O=[N+]([O-])c1cncc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c12	587013471	OXEHTVXWDOECIF-UHFFFAOYSA-N	447.907	5.901	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Cl)ncc(Br)c4[nH]3)cc2)cc1	587271579	GXMXAFLNUPGSOD-UHFFFAOYSA-N	445.660	5.741	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	28885733	IEAJIOYCAZAKHN-IZZNHLLZSA-N	435.568	5.132	5	1	IKBF	
CCC(=O)c1c(Nc2cc(Cl)cc(Cl)c2)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84602183	JSCDMFOYLQRSQB-UHFFFAOYSA-N	440.670	6.145	5	1	IKBF	
O=[N+]([O-])c1ccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1	96305495	VHFIEAAZWKLLSS-UHFFFAOYSA-N	429.564	5.325	5	1	IKBF	
O=[N+]([O-])c1ccc(-n2cc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)nn2)cc1	1857770673	UCNAQZUBVGXFNQ-UHFFFAOYSA-N	434.459	5.318	5	1	IKBF	
COc1ccc2cc([C@@H](C)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)ccc2c1	587936722	YSQRHCAWSDIMRX-LLVKDONJSA-N	426.270	5.547	5	1	IKBF	
COc1cccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c(Cl)c2)c1	587052277	MKIMVSLBXNWYRN-UHFFFAOYSA-N	434.926	7.865	5	1	IKBF	
O=C1C[C@H](c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587534513	ZTPHVPXFEUOCQK-HSZRJFAPSA-N	431.513	6.331	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587752333	RDQACEGOTKIMRP-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
COc1cc(/C=C/c2cc(=O)oc3c2ccc2c(C)cccc23)c(OC)c(OC)c1OC	1857612510	VRTSMNWBMFHAJX-MDZDMXLPSA-N	432.472	5.459	5	1	IKBF	
CC[N+](CC)(CC)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CC2)cc1	13808537	OUTICDRQYWWTGY-UHFFFAOYSA-O	439.623	6.698	5	1	IKBF	
CC[N+](CC)(CC)CCCCCCCCCCCCCCCC[N+](CC)(CC)CC	27559252	AJTJESHJDWCYKL-UHFFFAOYSA-N	426.818	8.201	5	1	IKBF	
O=c1c(/C=C/[C@@H](O)c2ccc([N+](=O)[O-])cc2)coc2cccc(OCC3CCCCC3)c12	95594500	IGKOLOXHZKWTQS-QGFLDLQWSA-N	435.476	5.407	5	1	IKBF	
COc1ccc2c(C)c(CCc3nc4c5ccccc5c5ccccc5c4[nH]3)c(=O)oc2c1C	586918581	OQOBUIJGFWCMBW-UHFFFAOYSA-N	448.522	6.386	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c(C)c1[N+](=O)[O-]	587267049	DTPPGYCAUZNRSZ-UHFFFAOYSA-N	447.442	5.612	5	1	IKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccccc1)CC(=O)N3	1857757573	LEYBQCMAHCQBCP-MRXNPFEDSA-N	443.499	5.502	5	1	IKBF	
CCCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2cccc([N+](=O)[O-])c2)n1	82163405	VKWPWDJHAHYZKS-UHFFFAOYSA-N	429.480	5.894	5	1	IKBF	
CCCCCCNc1c2c3ccc(Sc4ccc(N)cc4)c4cccc(c-2nc1=O)c43	95596716	CYNWXFDDCZREMK-UHFFFAOYSA-N	427.573	6.454	5	1	IKBF	
O=C1c2cccc3c(NCc4ccccc4)c([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccccc1	103216977	PPFOFTVYNPGKFV-UHFFFAOYSA-N	437.455	5.156	5	1	IKBF	
O=c1oc2c(cc(Br)c3ccccc32)c(=O)n1-c1ccc(Cl)cc1Cl	169324334	WOPAVHGWEMIGOO-UHFFFAOYSA-N	437.076	5.166	5	1	IKBF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cs1	587020356	OYUKIEDWRUIMAI-UHFFFAOYSA-N	430.533	6.264	5	1	IKBF	
O=C1CC2(Oc3c1ccc1c3CCCC1)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc12	587511512	HEXUJSLIWWXZCZ-UHFFFAOYSA-N	442.427	5.271	5	1	IKBF	
COc1ccc(Oc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2[N+](=O)[O-])cc1	587511582	QLZUEENLYLORJS-VWLOTQADSA-N	445.471	5.981	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccc(F)cc3c3ncccc23)N1	587731203	KUADWFNTVRONKL-KPWVOAKYSA-N	440.291	5.447	5	1	IKBF	
Cc1c2c(c3oc4oc5c6c(c(O)cc5c4c(=O)c3c1O)OC(C)(C)C=C6)C=CC(C)(C)O2	14823709	JIMCWPAOJDEXEQ-UHFFFAOYSA-N	446.455	5.780	5	1	IKBF	biogenic
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587111456	DGJHRJBLYWUQCI-QHCPKHFHSA-N	449.436	5.078	5	1	IKBF	
CC[N+](C)(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@@]4(C)CC[C@@H]32)C1	34778411	BIQVZNLCZTYMPP-QWDJEJJDSA-N	432.713	5.818	5	1	IKBF	
O=c1cc(-c2ccc(Cl)cc2)oc2cc3oc(-c4ccc(Cl)cc4)cc(=O)c3cc12	103198867	WSSIEDYHZQWYDW-UHFFFAOYSA-N	435.262	6.540	5	1	IKBF	
Fc1ccc(I)cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587182694	ONPHOXGAODDNRQ-UHFFFAOYSA-N	440.219	5.070	5	1	IKBF	
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587055248	NSZKPEDLXCYKHT-GFCCVEGCSA-N	444.274	6.710	5	1	IKBF	
CC1(C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2O1	587345248	YYWFAHOCBYOXHS-RCZVLFRGSA-N	449.434	5.255	5	1	IKBF	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)cc(-c2cccc(Cl)c2)c1O	587943388	YWXPXURFEOUWHY-UHFFFAOYSA-N	441.640	5.327	5	1	IKBF	
Cc1cc2c(cc1F)[C@H](c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1)NCC2	962303879	XWBYYTIUSMRLPH-HSZRJFAPSA-N	442.943	6.223	5	1	IKBF	
Cc1cnc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)o1	82163915	IZZJHCDUDCELMZ-UHFFFAOYSA-N	435.871	5.323	5	1	IKBF	
CCO[P@@](=O)(CC)Oc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C	169342842	YNJROUQEUUCJFW-HKBQPEDESA-N	442.412	5.732	5	1	IKBF	
C[C@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169684281	KWEWGNPMETZMTR-HRJGVYIJSA-N	448.756	5.880	5	1	IKBF	
CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C=C/C=C(C)/C=C/C(=O)O	238755546	NYWCITDWPAZNBU-YBUFXDNLSA-N	426.597	5.827	5	1	IKBF	
O=c1c2ccccc2[nH]c2c(-c3c(-c4ccccc4O)[nH]c4ccccc34)c3ccccc3n12	473083672	PDMUHFKQXGMUOV-UHFFFAOYSA-N	441.490	6.455	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC/C2=C/c2cccc([N+](=O)[O-])c2)N1	587745866	IKXAJTVIOCMDNP-AYECGACNSA-N	431.305	5.493	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587750513	ILMVSFHBSHPCQO-BIBXISHDSA-N	431.261	5.380	5	1	IKBF	
O=[N+]([O-])c1ccc(COc2nc3cc4cccnc4c(Cl)c3nc2-c2ccccc2)cc1	653749366	JZXAHGNNHKBLRR-UHFFFAOYSA-N	442.862	5.986	5	1	IKBF	
CCCCCCOc1c(OC)cc(C(=O)Oc2ccccc2CC[N+](C)(C)C)cc1OC	26263888	SFSHGOHDCDQGQX-UHFFFAOYSA-N	444.592	5.131	5	1	IKBF	
O=C1C[C@](c2ccccc2)(c2cc([N+](=O)[O-])cn3ccnc23)Oc2c1ccc1c2CCCC1	587510285	ABONMMGDSGKZMJ-SANMLTNESA-N	439.471	5.030	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587815896	QZXJEIFITJSKKN-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
CCOC(=O)[C@]1(c2cc3ccccc3c3ccccc23)c2c(F)cccc2C[C@H]2CCCN21	963101444	ROFUGYNEKCHOBW-PBBNMVCDSA-N	439.530	5.959	5	1	IKBF	
CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O	2356446709	PDMXCKAIRCJBTE-UHFFFAOYSA-N	448.559	6.807	5	1	IKBF	
CCCCCNC(=O)Nc1ccc2cc3ccc(NC(=O)NCCCCC)cc3nc2c1	40379931	KSUYKKXUACNFII-UHFFFAOYSA-N	435.572	6.011	5	1	IKBF	
CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cncc([N+](=O)[O-])c2[nH]1	587018825	PTASFBLISMGKPC-UHFFFAOYSA-N	434.308	5.622	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(C)(C)C)cc2[nH]1	587055978	RSMQLOSITPEGRG-IBGZPJMESA-N	428.920	5.549	5	1	IKBF	
Cc1c2ccccc2c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc12	587823361	PDZTWMMZMPVMQT-PWECECGKSA-N	434.352	6.827	5	1	IKBF	
CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O	2356626829	KZDOPFMALKAMOV-UHFFFAOYSA-N	448.559	6.807	5	1	IKBF	
CC(C)[C@H](C)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2481945	RDVHYTRRNDJGKX-LBPRGKRZSA-N	448.306	5.998	5	1	IKBF	
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5ccccc5nc34)n2)cc1	45349781	FSRRWWIJTRPPRN-UHFFFAOYSA-N	448.913	6.087	5	1	IKBF	
O=[N+]([O-])c1cccc([C@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103934698	FULBDKJGPMWCPB-CRICUBBOSA-N	445.906	6.877	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc4ccccc4n3)c12	587646107	JVDWNFOTDAKFIS-UHFFFAOYSA-N	433.389	6.977	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747814	QFXHSFKAHJKCIQ-LAJNKCICSA-N	442.288	5.182	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587831316	WXWQVTSHHYEDIS-YMXBGEKHSA-N	446.319	5.869	5	1	IKBF	
O=C(CCC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1cc2c3c(ccn3C(=O)CC2)c1	66102041	YUWFYYYSTMOZFJ-UHFFFAOYSA-N	445.519	5.011	5	1	IKBF	
COC(=O)CSc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1-c1ccccc1	96932495	RJXRMESBDYYTEM-UHFFFAOYSA-N	430.485	5.742	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c12	587950447	QSQMYEWIGWUPPJ-JLHYYAGUSA-N	436.265	6.196	5	1	IKBF	
O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1[C@@H](c1cccc([N+](=O)[O-])c1)N2	104001890	QTHKPCJBHQBQQZ-RUZDIDTESA-N	439.471	6.061	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2)cc1	587272104	JKWVVCVTFXNTGW-UHFFFAOYSA-N	435.749	5.344	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](n2ccc([N+](=O)[O-])n2)CCC3)c1	587363177	QWXATICCWZZROT-IBGZPJMESA-N	440.459	5.687	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573062	ASXDBQVKVIGNBC-WIOPSUGQSA-N	442.427	5.102	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1C(=O)O	963242956	QTJODVDWLZPNBT-XHCCPWGMSA-N	444.531	5.550	5	1	IKBF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C=C(Nc2ccccc2[N+](=O)[O-])CC(C)(C)C1	963579400	IMJDISSSNJWRPN-PUAOIOHZSA-N	437.540	5.158	5	1	IKBF	
CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1	14959470	PEBYNXCOJDHJFC-JOCHJYFZSA-N	428.576	5.523	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(Br)c(F)c4[nH]3)c2)cc1	587271936	LRAFTCQGMPXCOH-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc([N+](=O)[O-])cc3CC2)[C@@H]1c1ccc(F)cc1	587343176	RYZDUXWPXNBVLD-ILBGXUMGSA-N	433.435	5.116	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Oc3ccc(F)cc3F)c([N+](=O)[O-])c1)O2	587386615	VMVNWQDRUSUDEB-NRFANRHFSA-N	426.375	5.262	5	1	IKBF	
CC[C@]1(CSc2ccccc2[N+](=O)[O-])N[C@H](C)Cc2ccc(F)c(Br)c21	587848099	WICABKZZQVFOLJ-CWTRNNRKSA-N	439.350	5.428	5	1	IKBF	
COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@H](C)C(C)C)cc1	774399	NXNXFJHLVVIBHS-CYBMUJFWSA-N	443.887	5.353	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C=CC(C)(C)O2	15217407	GNCKRVVIXVBNGH-SFQUDFHCSA-N	446.543	6.777	5	1	IKBF	
CCCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cccc([N+](=O)[O-])c2)n1	82135959	HDGAZAIIHNUXIS-UHFFFAOYSA-N	427.549	5.018	5	1	IKBF	
O[C@H](C[C@@H]1CCCNC1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338552	AKLXWEDYLVQRPF-YEJXKQKISA-N	441.415	6.454	5	1	IKBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	587266750	OBCLUOFFNIJIKS-ZETCQYMHSA-N	429.742	5.225	5	1	IKBF	
CCCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-]	587744866	GGCGVBFSEZYEHE-ODXCJYRJSA-N	437.309	5.299	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747192	MZYCPGLJNYINIO-YUNKPMOVSA-N	442.288	5.182	5	1	IKBF	
CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC	1772652777	PZUUOWOXTDNPIF-UHFFFAOYSA-N	449.572	5.420	5	1	IKBF	
CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H]([N+](=O)[O-])CC[C@@H]3[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@H]4[C@@H]23)cc1	96175849	LMFXDBRFRKVFFT-WMFBHCQNSA-N	440.628	5.495	5	1	IKBF	
COc1cc2c(oc(=O)c3cc4cc([Si](C)(C)C)oc4c(OC)c32)c2cccc(O)c12	195497184	XFYXOHCMSUSCEW-UHFFFAOYSA-N	434.520	5.114	5	1	IKBF	
Cc1cc2c(Br)ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2o1	587004357	RNHGABQXLWFLCK-UHFFFAOYSA-N	427.301	7.353	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc12	587083754	JOCJTROBXHGKPB-UHFFFAOYSA-N	429.661	5.616	5	1	IKBF	
C[C@@]1(c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587511341	GBVAUWRMJKMVAJ-SANMLTNESA-N	429.472	6.147	5	1	IKBF	
O=C1C[C@@H](c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587532856	PIRRDHXWIWXRSA-DEOSSOPVSA-N	445.540	6.472	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])N1	587744377	DUVWRLACRDQKAN-FQWGINHLSA-N	433.321	5.269	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])N1	587744379	DUVWRLACRDQKAN-QTPGKHNVSA-N	433.321	5.269	5	1	IKBF	
CC[C@@]1(CSc2ccccc2[N+](=O)[O-])N[C@H](C)Cc2cc(Br)c(F)cc21	587841902	CMPMVDKKZWSJNM-BLVKFPJESA-N	439.350	5.428	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)N1	962963565	ZGAWCJDMAUFYKW-KBMIEXCESA-N	443.572	6.382	5	1	IKBF	
O=[N+]([O-])c1ccc(NCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	199359313	ZDCFEABENLMBTK-UHFFFAOYSA-N	445.563	5.045	5	3	IKBF	
CC(C)=CCc1c(O)cc2oc3ccc4c(c3c(=O)c2c1O)[C@@H]1C=C(C)CC[C@@H]1C(C)(C)O4	13370440	VWYQRPROZXSCIQ-MSOLQXFVSA-N	446.543	6.477	5	1	IKBF	biogenic
Cc1cnc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)o1	82163532	PMECRKQOYBAFAZ-SOHDHNSJSA-N	433.512	5.498	5	1	IKBF	
O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1[C@H](c1cccc([N+](=O)[O-])c1)N2	104001886	QTHKPCJBHQBQQZ-VWLOTQADSA-N	439.471	6.061	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)ccc1Cl	587048074	PXTOWHBWCXRJIK-DUXPYHPUSA-N	446.610	6.076	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587054903	MZPCSJQJQZGPHQ-HNNXBMFYSA-N	443.237	5.183	5	1	IKBF	
Cc1ccc2oc3nc(C)c([C@]4(C)CC(=O)c5ccc6c(c5O4)CCCC6)cc3c(=O)c2c1	587527995	VVBXZNQTLCHECB-NDEPHWFRSA-N	439.511	5.717	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587743552	AZPMFXMAMGAHLD-FPTDNZKUSA-N	441.300	5.323	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587747195	NAGLNBPANJGNCY-PEBXRYMYSA-N	441.300	5.323	5	1	IKBF	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CO)C(C)(C)C[C@H](O)C1	13397717	FNAJVVMDXCOSFY-GTEKMDLFSA-N	434.664	7.486	5	1	IKBF	endogenous,in-man
Cc1oc(-c2cnc(N(C)CC(C)C)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1	82163510	FAYYYIACYXSYHN-UHFFFAOYSA-N	443.507	5.774	5	1	IKBF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cs1	587014087	JRWQUGMTHJFFAT-UHFFFAOYSA-N	430.533	6.018	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cc(Br)cc([N+](=O)[O-])c3O)nc3cccc1c23	587101867	OCXCJCKOFZIUTM-UHFFFAOYSA-N	447.244	5.490	5	1	IKBF	
Nc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c1	1857559207	CHMDWMXOMWEGJQ-UHFFFAOYSA-N	446.432	5.884	5	1	IKBF	
CCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1	84670548	PJAZBLORBOLJEM-UHFFFAOYSA-N	428.448	5.099	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c2cc1Cl	587060829	NNNRYDVGQLGEFT-UHFFFAOYSA-N	435.270	6.660	5	1	IKBF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c(F)c2)c1	587138655	PGKIIOSXYXCUHO-UHFFFAOYSA-N	429.766	5.435	5	1	IKBF	
C[C@]1(c2cc3ccccc3c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356744	RLVUOYJIDOEELN-PQHLKRTFSA-N	448.493	7.112	5	1	IKBF	
O=C1CCCCN1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	13587490	NRDKFCWQKJPTEO-DEOSSOPVSA-N	445.519	5.050	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1	169333967	MMEXFIABAUHKQL-UHFFFAOYSA-N	443.850	5.818	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(Cl)cc12	587078511	TUQMGGYKYIZQOO-NSHDSACASA-N	427.844	5.323	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)O2	587383790	GTYPXNVWKDJZAJ-QFIPXVFZSA-N	426.831	5.187	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	587577543	SNAWBUFDYLSYEL-URXFXBBRSA-N	429.384	5.263	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(O)c2)cc1OC	587926547	ISMHFASLCQMQOK-UHFFFAOYSA-N	448.482	5.716	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Br)c1	49816758	RMSGLBWSFHPNIN-FQEVSTJZSA-N	443.272	5.923	5	1	IKBF	
COc1ccccc1CNc1ncc(-c2nc(C)c(C)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163835	AFYXMGISILIJFL-UHFFFAOYSA-N	447.520	5.413	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587693136	DCFMMIVAHVWOFE-MLCYQJTMSA-N	427.701	5.142	5	1	IKBF	
O=c1c(-c2ccccc2)nc2c(Cl)c3ncccc3cc2n1Cc1ccc([N+](=O)[O-])cc1	653752996	DQOJTOQJKNRPOC-UHFFFAOYSA-N	442.862	5.222	5	1	IKBF	
COc1cc(Cl)c2c(=O)c3ccc(Nc4ccc(OC(F)(F)F)cc4)cc3[nH]c2c1	1911585453	OHIJORFSEIKIMR-UHFFFAOYSA-N	434.801	5.986	5	1	IKBF	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2c(Cl)cccc2Cl)cc1	13584418	BHFQIWXOFYPLFU-UHFFFAOYSA-N	446.319	5.382	5	1	IKBF	
O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	13737408	NCKFGGVWMSQJLV-UHFFFAOYSA-N	436.552	5.220	5	1	IKBF	
COc1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1	40937479	YTJHVSRRUSWYOI-UHFFFAOYSA-N	439.880	5.402	5	1	IKBF	
O=C(C[C@@H](c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	95593856	FHZMYDDRXKZFHO-NRFANRHFSA-N	429.881	5.036	5	1	IKBF	
CCOC(=O)c1cn(CC)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O	169307555	JXBNVZZHUBFNEO-UHFFFAOYSA-N	449.510	5.475	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccccc4Cl)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587419990	OFGJHERQWKCTNZ-NPMXOYFQSA-N	437.835	5.538	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])ccc1SC1CCCCC1)CC2=O	587489859	DTEBPZKPYVMIKX-QFIPXVFZSA-N	441.549	6.384	5	1	IKBF	
O=[N+]([O-])c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccccc3)c(O)nc2cc1Cl	29462879	DNTZLSQWYWUXLZ-HNNXBMFYSA-N	427.888	5.080	5	1	IKBF	
Cc1c(-c2nc3ccc(F)c(Br)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980254	UPRLIJBBICLWAX-UHFFFAOYSA-N	429.043	5.111	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12	587050497	PDTQZHFQDCXCGU-YUMQZZPRSA-N	427.085	5.812	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc1	587272198	PQOURQFIAFYVDM-UHFFFAOYSA-N	431.451	7.237	5	1	IKBF	
C[C@]1(c2ccc3cc4ccccc4cc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353768	MCTBVBNFNFAPET-PQHLKRTFSA-N	448.493	7.112	5	1	IKBF	
CCC(=O)c1c(Nc2cccc(Cl)c2Cl)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84602802	NEYGECDOQIWEFA-UHFFFAOYSA-N	440.670	6.145	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(Br)c(O)c4[nH]3)c2)cc1	587271347	CACDVBRYZHFAIE-UHFFFAOYSA-N	426.226	5.399	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587745233	GWQVEJCOASKEIE-XUSGNXJCSA-N	442.288	5.182	5	1	IKBF	
O=[N+]([O-])c1ccc([C@H]2CCc3ccccc3[C@@]23NCCc2nc4ccccn4c23)cc1Cl	962987430	LRMJRBSWLZKTIV-KBMIEXCESA-N	444.922	5.015	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2nc1O	1857771748	DZBGEEBGGVJGST-FQEVSTJZSA-N	431.385	5.225	5	1	IKBF	
Cc1ccc(CCNc2ncc(-c3nc(C)c(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1	82163951	JXWGMXYRAPCXJR-UHFFFAOYSA-N	429.480	5.287	5	1	IKBF	
CCCCCCN(CCCCCC)CC[C@H](O)c1cc2c(O)cccc2c2ccccc12	169332931	NASWMCSLUJAGDP-LJAQVGFWSA-N	435.652	7.585	5	1	IKBF	
Cc1ccc2c3c(cc(-c4ccc(-c5ccccc5[N+](=O)[O-])s4)nc13)-c1ccccc1C2=O	587103408	WRJXGEJKFCXJFA-UHFFFAOYSA-N	448.503	7.058	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1cc([N+](=O)[O-])ccc1Cl)CC2=O	587462652	QFAUGEDZECBGQN-NRFANRHFSA-N	426.856	5.404	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	587544701	FWZUYPKCHZCMOL-YLJYHZDGSA-N	431.322	5.022	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)N1	962963558	ZGAWCJDMAUFYKW-CLOONOSVSA-N	443.572	6.382	5	1	IKBF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587042458	KDRYCUZBPVTZMZ-FQEVSTJZSA-N	429.932	6.178	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(SCc3ccccc3)c([N+](=O)[O-])c1)CC2=O	587490480	GNZBZDHTLVQYOK-QHCPKHFHSA-N	449.528	6.252	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587711788	MGTIZPFMEWHXMD-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
C/C=C1/C[N+]2(C)CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12	38180855	QCLXHLAQWSKUQF-MPMWDDIASA-N	447.606	6.450	5	1	IKBF	
Cc1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4ccccc4[N+](=O)[O-])C3=C(O)C2)cc1	103928084	UCXRUXLYENGVIJ-HFJWLAOPSA-N	425.488	6.532	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc2cc1Cl	587057023	RILWCWULWIEQSW-UHFFFAOYSA-N	438.654	6.270	5	1	IKBF	
CCOc1cc(/C=C/c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1OC(F)F	587130092	JXEQUDIGRDRTLZ-CSKARUKUSA-N	432.430	5.830	5	1	IKBF	
COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587422609	QTYLHPORFSZFRG-MHECFPHRSA-N	435.863	5.256	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587587527	OHBSQSFKNHZWPP-NAKRPHOHSA-N	433.463	6.105	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CSc2ccccc2[N+](=O)[O-])N1	587844134	KNHFZCBVWGOQDZ-ZMZPIMSZSA-N	425.323	5.038	5	1	IKBF	
C[C@@H](c1ccccc1)N1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O	29470623	MOSXZESSGBYEDR-HNNXBMFYSA-N	429.479	6.313	5	1	IKBF	
CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)Nc3ccc4cc5ccccc5cc4c3)CS2)cc1	45368517	JJYGZCSMXLMVAX-AZGAKELHSA-N	441.556	5.294	5	1	IKBF	
COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC	474609283	OSPFSPHQIOAXEW-DZFOXCHBSA-N	442.471	5.256	5	1	IKBF	
Cc1c(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980045	NXHRWIYBFSKAFL-UHFFFAOYSA-N	440.322	6.360	5	1	IKBF	
COc1cccc(-c2cc(-c3c(Cl)cccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587358243	QLIHSKVGWCNQAC-UHFFFAOYSA-N	430.847	6.885	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587830195	UAXUYDGCRFAIAN-YMXBGEKHSA-N	446.319	5.869	5	1	IKBF	
CCCCCC[C@@H](O)CCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	85589636	QAIWREXEZLJMTC-DHIUTWEWSA-O	444.677	5.311	5	1	IKBF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cc([N+](=O)[O-])ccc1Cl)CC2=O	587462876	SBXWVGWLLULTMW-DEOSSOPVSA-N	437.879	5.815	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(SCc3ccco3)c([N+](=O)[O-])c1)CC2=O	587489220	BOPWVRRQTZOKAE-NRFANRHFSA-N	439.489	5.845	5	1	IKBF	
O=C1C[C@H](c2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)Oc2c1ccc1c2CCCC1	587537755	JYALOVREDDBMGY-HXUWFJFHSA-N	445.500	5.556	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	587549486	QHECDSPCTPJHQL-FXAWDEMLSA-N	431.322	5.022	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Cl)c1	71329986	OISBHIABFQEOHM-KRWDZBQOSA-N	433.228	6.278	5	1	IKBF	
CCOc1ccc(CCNc2ncc(-c3ncc(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1	82163744	RXVUZQGWCOPOBP-UHFFFAOYSA-N	445.479	5.069	5	1	IKBF	
O=[N+]([O-])c1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1	96921353	JHZGZVZICSVZBN-FNHDHFIBSA-N	429.516	6.126	5	1	IKBF	
CC(C)Cc1ccc([C@H](C)c2nnc3sc(-c4ccc([N+](=O)[O-])cc4Cl)nn23)cc1	103218452	DGORSMRXMUWNIJ-ZDUSSCGKSA-N	441.944	5.765	5	1	IKBF	
C[C@@H](CC(=O)O)[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510234	XTHWTINEQJUEEE-NPMABZOXSA-N	443.883	5.099	5	1	IKBF	
COc1ccccc1Nc1ccccc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587240709	IBKLGMPEEYARJI-UHFFFAOYSA-N	439.269	5.653	5	1	IKBF	
C[C@@]1(c2cc3ccccc3c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356740	RLVUOYJIDOEELN-JDXGNMNLSA-N	448.493	7.112	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587748456	UTULBZXBULLFJK-GIPWTMENSA-N	431.261	5.380	5	1	IKBF	
CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4cccc([N+](=O)[O-])c4)nc(N)c23)C1	1857636674	OEPAMCNDFDGMNK-ZDUSSCGKSA-N	428.583	5.625	5	1	IKBF	
O=C(Nc1ccc(Oc2ccc(-c3ncc[nH]3)cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	49808128	YOQRLICXWQDVBS-UHFFFAOYSA-N	449.854	6.075	5	1	IKBF	
CCc1cnc(-c2cnc(NCCOc3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174431	XEGOAEJIDLHURE-UHFFFAOYSA-N	447.520	5.229	5	1	IKBF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	587167428	NCCTURQJXULXGD-JOCHJYFZSA-N	426.455	5.167	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-c1cccc([N+](=O)[O-])c1	587579053	YCSIRIHYVUZKLA-BVAGGSTKSA-N	439.423	5.670	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587709481	AKPHMGYUYAUWFZ-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
CCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](CC)(CC)CC)cc1OC	13741645	QPGVVVHAEQRCQS-UHFFFAOYSA-N	438.629	5.476	5	1	IKBF	
COc1ccc(-c2nc(N)nc3c2ccc2c4cccc(C)c4[nH]c23)cc1Br	1772570711	DACCKEONWYLHPN-UHFFFAOYSA-N	433.309	5.593	5	1	IKBF	
CC1=CCCC(C)(C)[C@@]12Cc1c(c(O)cc3oc4c(=O)c5c(O)cc(O)cc5oc4c13)O2	1772582597	WFYYGXUQDPFFSI-RUZDIDTESA-N	434.444	5.249	5	1	IKBF	
Brc1ccc2c(c1)ncc1ccc3c4ccc(Br)cc4[nH]c3c12	205746691	HVZJYGZYZNJNLU-UHFFFAOYSA-N	426.111	6.548	5	1	IKBF	
C[C@@]1(c2c3ccccc3cc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604227	VHZPHZWFAIBYKZ-WNJJXGMVSA-N	432.475	6.576	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587750311	HPFNMOHCJFARRY-QKVFXAPYSA-N	442.288	5.182	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587848404	OGIAQQKATQAESA-GIPWTMENSA-N	447.329	5.849	5	1	IKBF	
O=C1c2cc(Br)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(F)cc1F	653833220	HGKWYZSSZADMGT-UHFFFAOYSA-N	447.191	5.720	5	1	IKBF	
CC[C@H](C)Nc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1	82159879	YYHLHFLLHNKIER-SFHVURJKSA-N	447.539	5.313	5	1	IKBF	
CCC[P@](=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OCC	169346773	VNGPVPAVQLKJGA-WJOKGBTCSA-N	440.440	6.020	5	1	IKBF	
C[C@]1(c2c(Cl)cccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327829	RTYLYIVRMZWHKM-KNQAVFIVSA-N	427.815	5.367	5	1	IKBF	
COc1cc(-c2ccccc2)c(OC)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C	587943697	NWPDEJPXONTFAT-UHFFFAOYSA-N	435.249	5.280	5	1	IKBF	
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N2CCOCC2)cc1	28869252	YXGMPUBVCPNDPL-UHFFFAOYSA-N	442.475	5.076	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2c(Cl)cc(Cl)cc12	169337938	AUXYJIDOVVHYRY-MGPUTAFESA-N	442.308	6.884	5	1	IKBF	
C[C@]1(c2cc3ccccc3c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356742	RLVUOYJIDOEELN-MFMCTBQISA-N	448.493	7.112	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](COc1ccc([N+](=O)[O-])cc1Cl)(C(C)(C)C)CC2=O	587462580	PBOYUIXHNNYCEY-QHCPKHFHSA-N	447.915	5.735	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587714540	VVPRIHMMTPPMSX-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccc(F)cc3c3ncccc23)N1	587731210	KUADWFNTVRONKL-XFNZEKPQSA-N	440.291	5.447	5	1	IKBF	
O=[N+]([O-])c1ccc(NC2=C(Cl)[C@@]3(CCC2)c2c(F)cccc2C[C@@H]2CCCN23)cc1	963102078	KDKCXBLLPLUASF-FDDCHVKYSA-N	427.907	5.696	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1	1857612438	HQFXEEYNICZZMX-UHFFFAOYSA-N	449.923	5.573	5	1	IKBF	
CCN1C(=O)C[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@H]1c1ccccc1Cl	587060655	BZPRRZAHIQFCQL-RLWLMLJZSA-N	439.946	6.600	5	1	IKBF	
Cc1c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]	587105355	ZHQMRYLYIYFQEL-UHFFFAOYSA-N	425.400	5.546	5	1	IKBF	
Cc1ccc(-n2cccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1	587744384	DXJSVLWLMBOHLL-ZSEKCTLFSA-N	444.304	5.219	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587748671	BAURNELOIBEDEC-LAJNKCICSA-N	442.288	5.182	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963098609	ISDPBKIXMGYSQG-XDHUDOTRSA-N	438.499	6.134	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1	71296460	HLTWSIWWSVTCML-KRWDZBQOSA-N	433.228	6.278	5	1	IKBF	
C[C@@H]1CCCC[C@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163492	AGQJWRDOXBJKHA-DNVCBOLYSA-N	445.548	6.319	5	1	IKBF	
O=C(O)[C@H](c1cccc(Cl)c1)c1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587644728	LPPCGMQJLCUVCC-LJQANCHMSA-N	441.270	6.266	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587848407	OGIAQQKATQAESA-YBTHPKLGSA-N	447.329	5.849	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)Nc1ccccc1[N+](=O)[O-]	587866411	CINHYURGIJVEEI-UHFFFAOYSA-N	436.415	5.121	5	1	IKBF	
CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1Sc1ccccc12	40976153	QTBXNINAIYPUDP-UHFFFAOYSA-N	433.514	5.416	5	1	IKBF	
Fc1cccc(Cl)c1-c1nc2c3ccc(Br)cc3c3ccccc3c2[nH]1	45319116	ZBUBIVSOEBZSHJ-UHFFFAOYSA-N	425.688	7.091	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2nc(NC3CCCC3)ncc2-c2ncc(-c3ccccc3)s2)c1	82163440	GNEKBZGKOLWZGV-UHFFFAOYSA-N	443.532	6.197	5	1	IKBF	
O=[N+]([O-])c1ccc2[nH]cc(C(c3ccc(O)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1	96932509	QOCIORHSMZCHRE-UHFFFAOYSA-N	428.404	5.351	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c12	587113688	WYLPUDHTFYOCRI-UHFFFAOYSA-N	437.175	5.468	5	1	IKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccccc2)Oc2c1ccc1c2CCCC1	587533387	SRMVFIAEYQUIQA-QHCPKHFHSA-N	431.513	6.331	5	1	IKBF	
C[C@@]1(c2ccc3c(ccc4ccccc43)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962626556	BULNFIPPHVONRY-LOYHVIPDSA-N	446.550	5.903	5	1	IKBF	
COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4cc(O)c5c(c4oc3c12)C=CC(C)(C)O5	1857538942	FYXHFYGHXKYLIP-UHFFFAOYSA-N	448.471	5.805	5	1	IKBF	
COc1cc2cc(-c3nc4cc(Cl)ccc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	1857641335	OHRKPEUOPBJPTD-UHFFFAOYSA-N	448.906	6.224	5	1	IKBF	
COC1(c2cccc(CNc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1	66077857	FHXVUPSSYZRGCU-UHFFFAOYSA-N	448.519	5.438	5	1	IKBF	
CCO[P@](=O)(CC)Cc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C	169346799	YDDFGIBZAMJXRH-WJOKGBTCSA-N	440.440	5.938	5	1	IKBF	
COc1cccc(N2C(=O)c3c(c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc34)C2=O)c1	1629554	NJRCHKGEXBFROF-UHFFFAOYSA-N	448.522	6.581	5	1	IKBF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)C1	82135072	QNDKDGGNEADBDY-SJORKVTESA-N	437.544	5.057	5	1	IKBF	
CCCCN[C@@H]1c2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)CN2CCC[C@@H]12	103221151	LBCUMVZQBBHDTJ-HOFKKMOUSA-N	434.580	5.428	5	1	IKBF	
CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc([N+](=O)[O-])cc1	103898814	QLAKGJCJUPBBMT-VWLOTQADSA-N	447.535	6.578	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc([N+](=O)[O-])c1	587136248	XTPIGRGXGVORHW-UHFFFAOYSA-N	433.336	6.411	5	1	IKBF	
O=C(O)c1ccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1[N+](=O)[O-]	587509844	JTJONVGAPRHTPU-DEOSSOPVSA-N	443.455	5.545	5	1	IKBF	
O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc3ccccc3c(=O)n2c2ccccc12	1639102	FTVSDYFQWMGMNN-UHFFFAOYSA-N	434.282	5.560	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccnc(Br)c3[nH]2)cc([N+](=O)[O-])c1	587135475	CLQQBIWGAVSHAO-UHFFFAOYSA-N	427.233	5.410	5	1	IKBF	
Cc1cc(N(C)Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c([N+](=O)[O-])cc1F	587137177	RRWVWCLCGONSST-UHFFFAOYSA-N	432.761	5.107	5	1	IKBF	
C[C@]1(Cc2ccc(Br)cc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587506241	XASZGSAEMNJOSG-NRFANRHFSA-N	430.298	5.203	5	1	IKBF	
C[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344718	YBIFQEHDHRUJPS-ISKFKSNPSA-N	432.407	5.195	5	1	IKBF	
CCOc1cc([C@@H](C)[N+](=O)[O-])c(OCC)n1CCOc1cc(C)c(Cl)cc1C(C)C	587942760	AGLZJMXPTRECQV-MRXNPFEDSA-N	438.952	5.787	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)c1	963107530	RVQZUPKGAUJMOV-KOSHJBKYSA-N	438.499	6.134	5	1	IKBF	
COc1ccccc1-n1c(C)nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c1=O	28646049	VJYLRVJFQFOSAH-UHFFFAOYSA-N	427.891	5.571	5	1	IKBF	
CC(=O)O[C@@H]1C(=O)N(c2ccccc2)[C@H]1c1cc2c3ccccc3ccc2c2ccccc12	29318249	YPUKDNNTBVXIAL-NSOVKSMOSA-N	431.491	6.166	5	1	IKBF	
Cc1oc(-c2cnc(N3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1	82163579	ITQMZVMUPBGLBT-UHFFFAOYSA-N	427.464	5.282	5	1	IKBF	
CC(C)Oc1ccc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1	587056079	SIJAUOQFEBJZIM-LJQANCHMSA-N	430.892	5.039	5	1	IKBF	
Cc1c(O)nc(N(C)Cc2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl	653732532	UJYJQGDLRBCWGG-LBPRGKRZSA-N	447.322	5.494	5	1	IKBF	
O=Cc1cn(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)nc1-c1ccccc1	653786075	KFSIRGRDADUFSL-UHFFFAOYSA-N	449.491	5.735	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2cc(C(F)(F)F)ccc2c2cc(C(F)(F)F)ccc12	169338883	INMDIDPVTVVAFO-KKSFZXQISA-N	441.415	6.596	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587750310	HPFNMOHCJFARRY-LAJNKCICSA-N	442.288	5.182	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587822234	JKMGGUGKQGPTMH-PWECECGKSA-N	448.335	6.331	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)ccc1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962964930	ZEKHQRRTUGPBSW-GOSISDBHSA-N	426.822	5.008	5	1	IKBF	
CCOC(=O)[C@@]1(c2cc3ccccc3c3ccccc23)c2c(F)cccc2C[C@H]2CCCN21	963101440	ROFUGYNEKCHOBW-ONOMSOESSA-N	439.530	5.959	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587744857	GFPQYYFZFWWFNM-FPTDNZKUSA-N	441.300	5.323	5	1	IKBF	
Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N\C(C)C)cn1	95573875	REBYDBBBACNCOE-BGABXYSRSA-N	437.522	6.026	5	1	IKBF	
COc1cccc(-c2csc(-c3ccc(-c4ccccc4[N+](=O)[O-])c(C(=O)O)c3)n2)c1	205009083	PHDMEJPLUAARAR-UHFFFAOYSA-N	432.457	5.759	5	1	IKBF	
CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O	45506489	RPOGXQPJVKMLKU-UHFFFAOYSA-N	426.643	5.343	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(N3CCCC3)ncc2-c2ncc(-c3ccccc3)s2)cc1	82174414	NRRVLIXTANPXHT-UHFFFAOYSA-N	429.505	5.443	5	1	IKBF	
O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Cl)c([N+](=O)[O-])c1	261170664	SXJMALNYPZWMFL-UHFFFAOYSA-N	445.859	5.010	5	1	IKBF	
c1ccc2c(c1)Sc1ccccc1N2CCc1nc2cc3nc4ccccc4nc3cc2[nH]1	587040004	JJBKYXCSBPCADC-UHFFFAOYSA-N	445.551	6.505	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c12	587137108	TYOUYAPLEYSOQY-UHFFFAOYSA-N	449.461	5.456	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)O2	587374184	HIUODDOCKFVSCN-QFIPXVFZSA-N	443.286	5.701	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587824429	WOGSZSCPAZTOQE-PWECECGKSA-N	448.335	6.331	5	1	IKBF	
Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1	103288760	PAEJPLSEKUTQNC-XCCMJPSHSA-N	449.659	5.702	5	1	IKBF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)c1	587235182	MSDNRHAKDWWMRS-UHFFFAOYSA-N	443.510	5.277	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc([N+](=O)[O-])cc1Cl	587857671	UADXGVKNUXPVGD-UHFFFAOYSA-N	440.670	5.506	5	1	IKBF	
Cc1ccc(CNc2ncc(-c3nc(C)c(C)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1	82163863	MXTMUPISNAKGIV-UHFFFAOYSA-N	431.521	5.713	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587745297	HEUVAIMIESCUAG-GTJPDFRWSA-N	442.288	5.182	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)o1	587748036	RXANNENIJFXQMI-QKVFXAPYSA-N	445.288	5.688	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587749187	XVFGMHGTYSRHGP-ASSNKEHSSA-N	448.336	5.110	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3ccccc3c3ccccc23)N1	587815836	QMHADJMLAHOAGV-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
Cc1cc(OCc2ccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2)ccc1[N+](=O)[O-]	587875953	WAARVUCSKKBFIY-UHFFFAOYSA-N	445.406	5.279	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)ccc1Sc1nc2ccccc2s1	587037754	MXFIRVSZLCDGHR-UHFFFAOYSA-N	444.501	5.775	5	1	IKBF	
Cc1cc2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc2c(C)n1	587038886	UMWDDQVTNYEHRC-UHFFFAOYSA-N	433.518	5.911	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])[C@H]1c1ccc(F)cc1	587333054	HKXWWORXHWYDDC-VAQLEPBLSA-N	447.462	5.580	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c1)O2	587409770	JKGKBDZIOCFSMP-FQEVSTJZSA-N	440.908	5.997	5	1	IKBF	
Cc1ccc2oc3nc(C)c([C@@]4(C)CC(=O)c5ccc6c(c5O4)CCCC6)cc3c(=O)c2c1	587527994	VVBXZNQTLCHECB-MUUNZHRXSA-N	439.511	5.717	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(C(F)(F)F)ccc1[N+](=O)[O-]	587550307	UMOZNSBPWUMHRN-YLJYHZDGSA-N	431.322	5.022	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587847939	MYGFJLRGSYYSNK-GIPWTMENSA-N	447.329	5.849	5	1	IKBF	
C[C@@H](O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1	72124647	KEYNURUITBDQKR-ACJLOTCBSA-N	433.386	5.016	5	1	IKBF	
C[C@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118914031	KWEWGNPMETZMTR-JYDWNUQHSA-N	448.756	5.880	5	1	IKBF	in-vitro
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	587267024	SGGDCKXEOIBHCY-ZETCQYMHSA-N	429.742	5.225	5	1	IKBF	
COc1cccc(-c2cc(-c3ccc([N+](=O)[O-])c(OC)c3)nc3c2oc2ccccc23)c1	587362365	IHILPPBGYNMQHP-UHFFFAOYSA-N	426.428	6.240	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(C)c1[N+](=O)[O-]	587267159	GCVIZEBEYDDXRC-UHFFFAOYSA-N	449.474	5.096	5	1	IKBF	
CN(CCc1ccccn1)C(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1	201459834	JAJYNELDQPKXND-UHFFFAOYSA-N	427.913	5.109	5	3	IKBF	
CCCCN[C@H]1c2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)CN2CCC[C@H]12	103221153	LBCUMVZQBBHDTJ-YIXXDRMTSA-N	434.580	5.428	5	1	IKBF	
CCCCCCN(CCCCCC)CC[C@@H](O)c1cc2c(O)cccc2c2ccccc12	169332928	NASWMCSLUJAGDP-GDLZYMKVSA-N	435.652	7.585	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	587574706	GSWWSSFDZUXXGB-JYFHCDHNSA-N	439.423	5.670	5	1	IKBF	
Cc1ccncc1[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccsc2CCN1Cc1cccn1C	962372715	JKFVBZBPMBEEJD-RUZDIDTESA-N	444.560	5.048	5	1	IKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3ccccc3Br)c12	1911575063	AYRIXGWYNUWAFM-UHFFFAOYSA-N	441.284	6.405	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c12	587145840	RUAPYTHVFBFNHY-UHFFFAOYSA-N	426.245	5.631	5	1	IKBF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)C1	82148641	HAFSGRSAYOIKMS-SJORKVTESA-N	437.544	5.057	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(F)(F)F)cc2[nH]1	587053851	HDKVSGXBGIZNCD-MRXNPFEDSA-N	440.809	5.270	5	1	IKBF	
Cc1c(Br)cnc2[nH]c(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc12	587273458	UUAMZPIFZGEZSI-UHFFFAOYSA-N	425.242	5.396	5	1	IKBF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	72107131	OYWHHNUCYFWUFD-IZZDOVSWSA-N	445.866	5.587	5	1	IKBF	
CCN(C)c1ncc(-c2ncc(-c3ccc(OC)cc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174938	XHQMBMGYQYYKLD-UHFFFAOYSA-N	447.520	5.307	5	1	IKBF	
Cc1ccc(-n2ccnc2SCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c(C)c1	586966179	ITPFZJRFAGVHBZ-UHFFFAOYSA-N	436.544	5.754	5	1	IKBF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl	587872477	LQXLZHBOBAYYRO-UHFFFAOYSA-N	445.859	5.553	5	1	IKBF	
N=c1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)[nH]1	1857608697	QVENPQQUNGLDQE-UHFFFAOYSA-N	447.420	5.109	5	1	IKBF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	586914606	YCOLPITXAIWISS-UHFFFAOYSA-N	430.463	6.638	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)ccc1Cl	587047093	AVBYOPAGNUPAJE-RQOWECAXSA-N	446.610	6.076	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)c(Cl)cc12	169337758	NOGYTSMABUTSHH-LHSJRXKWSA-N	442.308	6.884	5	1	IKBF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587121381	AKGXOZYZBFVNCO-UHFFFAOYSA-N	445.404	6.082	5	1	IKBF	
COc1cccc2cc3c(nc12)[C@@](c1ccccc1)([C@@H](C)c1ccc([N+](=O)[O-])cc1)NCC3	963055661	KNAOFSIWHDQIBZ-MYUZEXMDSA-N	439.515	5.345	5	1	IKBF	
C[C@H](c1ccc2oc3ccccc3c2c1)n1c[n+](Cc2ccc([N+](=O)[O-])cc2)c2ccccc21	96915723	HNPUYZSAIUNRMR-LJQANCHMSA-N	448.502	6.394	5	1	IKBF	
Clc1cnn2c(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc(-c3ccccc3)nc12	587080458	CVCVFZICPOIDAJ-UHFFFAOYSA-N	447.889	5.689	5	1	IKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(F)c1	587145540	YNTNLTPRXUJREF-UHFFFAOYSA-N	448.457	6.139	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])c(Cl)cc1Cl	587543471	KNSFAXLLVIDVBS-PXNSSMCTSA-N	432.215	5.310	5	1	IKBF	
Cc1ccc2nc(-c3ccccc3N3C(=O)CS[C@H]3c3cccc([N+](=O)[O-])c3)[nH]c2c1	103209679	AACWTPKWGXBZNU-QHCPKHFHSA-N	430.489	5.225	5	1	IKBF	
Clc1cnn(COc2cccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)c1	587081583	CTCTYJCTMUJVJK-UHFFFAOYSA-N	426.867	5.213	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)c(OC)c1)CC2=O	587472018	WQLCTSPARPISEG-HSZRJFAPSA-N	449.459	5.760	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1cccc3ccc4cccc2c4c13	587602873	JQHPVDNXPAXUQI-ABYGYWHVSA-N	444.442	5.752	5	1	IKBF	
Cc1c2ccccc2c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc12	587824107	ULLHBSRFPAAMDK-DLUDVSRJSA-N	434.352	6.827	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2ccc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)o2)c1	961618247	ZGEBHGGOKVAXAV-HXUWFJFHSA-N	425.282	5.385	5	1	IKBF	
C[N+]1(CC2=CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1	13862632	RUDCMJYQLVJEHT-UHFFFAOYSA-O	445.627	5.930	5	1	IKBF	
CCN(CC)CCn1nc2c3cc(OC)ccc3n(C)c3c4c(cc1c23)OC(C)(C)C=C4	26577579	PNBNAGULGNTEIF-UHFFFAOYSA-N	432.568	5.216	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1	49802870	IEVTWPPTWHIEGU-AREMUKBSSA-N	446.522	7.208	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)C(C)(C)CCC1	145835417	MREKHRDVEZGVPJ-CUIXVSHYSA-N	432.648	8.608	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1	169341716	FUIPGNCKPDZKDI-UHFFFAOYSA-N	433.471	5.879	5	1	IKBF	
Cc1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1C	587038888	UPNLUMZZLSJXIK-UHFFFAOYSA-N	432.530	6.516	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c3ccccc3cc3cccc2c13	587601368	CXYWRMFESVXTBQ-VAVYLYDRSA-N	444.442	5.752	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587750313	HPFNMOHCJFARRY-XUSGNXJCSA-N	442.288	5.182	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587824858	ZGOVDAXAGMGCKO-PTFIGZPYSA-N	444.347	7.109	5	1	IKBF	
Cc1cc(OCc2cccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)c2)ccc1[N+](=O)[O-]	587875450	OTLUPUFAOYHZSP-UHFFFAOYSA-N	445.406	5.279	5	1	IKBF	
O=C(NC1CCN(CC2CCCCCCC2)CC1)c1c2ccccc2cc2ccccc12	13862616	XHKMDGZLJMNNHK-UHFFFAOYSA-N	428.620	6.548	5	1	IKBF	
CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O	96924212	ZJNYLAVSGJXSHG-UHFFFAOYSA-N	425.466	5.076	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)ccc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	145443754	CNBAVZUNTBITGY-VCHYOVAHSA-N	448.559	6.807	5	1	IKBF	
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587122136	RPIXCKDMSUBPDT-UHFFFAOYSA-N	438.362	5.608	5	1	IKBF	
CCCOc1ccc2c3cc[n+]4nc(CC)c(CC)cc4c3n(C(=O)OC(C)(C)C)c2c1	26578554	RGODYKKVPYKQDV-UHFFFAOYSA-N	434.560	5.625	5	1	IKBF	
COc1cc(/C=C/c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Br	586975512	DFIZCNPMKVFGJW-VQHVLOKHSA-N	431.293	5.601	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])ccc1SCc1ccccc1)CC2=O	587489153	BBBFNGUXGRBGIA-HSZRJFAPSA-N	449.528	6.252	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587747129	MFFYHDGOPWWNOD-YEJXKQKISA-N	444.304	5.219	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1	587777936	JZSIMOWKSXFHNI-SHACYNPGSA-N	435.340	6.222	5	1	IKBF	
COc1ccc(-c2nc(N)nc3c2ccc2c4cc(C)ccc4[nH]c23)cc1Br	1772638757	ZZIIJKRTFSQWLA-UHFFFAOYSA-N	433.309	5.593	5	1	IKBF	
COC(=O)c1c(O)ccc2c1c1cc3ccccc3c(O)c1n2Cc1ccccc1Cl	1663323	YGETYTHHJBEZML-UHFFFAOYSA-N	431.875	5.847	5	1	IKBF	
CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21	13672844	HKTOILNOPHRIQF-GOSISDBHSA-N	427.504	5.418	5	1	IKBF	
O=[N+]([O-])c1cnc2[nH]c(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)nc2c1	587013576	RKWJMYRHSPLWKD-UHFFFAOYSA-N	447.907	5.901	5	1	IKBF	
O=[N+]([O-])c1c(Br)cccc1-n1c(-c2cccs2)ccc1-c1cccs1	587935599	CPYKFWNKPMDIMY-UHFFFAOYSA-N	431.336	6.605	5	1	IKBF	
C[C@]1(Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccsc2CCN1Cc1ccco1	962711640	UEKWBRAUOUWRAY-FQEVSTJZSA-N	436.455	5.784	5	1	IKBF	
O=C(Oc1c(Br)cc(Br)c2nc3ccccc3nc12)c1ccco1	1857568429	SVUJQNQXVKMMMX-UHFFFAOYSA-N	448.070	5.120	5	1	IKBF	
COc1ccc2c(ccn2CCCCCCCCOC(=O)c2ccc([N+](C)(C)C)cc2)c1	27084994	GPFGRVVGNDKOMF-UHFFFAOYSA-N	437.604	6.044	5	1	IKBF	
Cc1c(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980165	OPOBOZHJNYGQBT-UHFFFAOYSA-N	438.285	5.040	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cncc(Cl)c3[nH]2)ccc1Sc1nc2ccccc2s1	587035490	QQWHVYVQXDJCRD-UHFFFAOYSA-N	439.909	5.947	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)c(Cl)cc2[nH]1	587055393	PXHHCUUDKZKMMW-MRXNPFEDSA-N	441.702	5.558	5	1	IKBF	
Fc1ccc(-n2cnc3ccccc32)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587159441	PXQCAMSOMVDQRD-UHFFFAOYSA-N	430.446	5.804	5	1	IKBF	
COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccccc3)cc1[N+](=O)[O-])N(C)[C@H](C)C2	962571778	OVGNSLRXOWHNFI-QUGAMOGWSA-N	448.519	5.157	5	1	IKBF	
C[C@H](NCc1ccccc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1	1772625274	GGPOAYIDLCXQGN-JTQLQIEISA-N	441.365	5.755	5	1	IKBF	
Cc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1[N+](=O)[O-]	43122261	TVXVTMKBUKGGGK-UHFFFAOYSA-N	431.520	5.042	5	1	IKBF	
CC(C)(Oc1ccc(Br)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1	586995960	MIZXGQNZQDBMNW-UHFFFAOYSA-N	433.309	5.736	5	1	IKBF	
C[C@]1(c2ccc3cc4ccccc4cc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604050	UGPFUFFMTVINGM-GGXMVOPNSA-N	432.475	6.576	5	1	IKBF	
CCOc1ccc(N=c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1OCC	1857643909	INWYQYHKPUZSNA-UHFFFAOYSA-N	430.464	5.168	5	1	IKBF	
CC[C@@H](C)Nc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174680	RTUKAJLCZPENCK-OAHLLOKOSA-N	429.480	5.893	5	1	IKBF	
CC(C)Oc1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c1	587117318	BWADWKNZRSMJNZ-UHFFFAOYSA-N	445.401	5.189	5	1	IKBF	
Ic1cccc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587183823	IXQORWYCOGGAIH-OUKQBFOZSA-N	446.291	6.644	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc1)CC2=O	587473419	UPEDAXPMTFMSAQ-QHCPKHFHSA-N	447.443	5.179	5	1	IKBF	
COc1ccc2c(c1)[C@@H](c1ccc(SCc3ccccc3)c([N+](=O)[O-])c1)N(C(C)C)CC2	962094829	XTBCLGZTHJWRHC-AREMUKBSSA-N	448.588	6.252	5	1	IKBF	
C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1cccc(Cl)c1	13812780	DMRFUCYLTMVYCS-UHFFFAOYSA-N	444.451	7.263	5	1	IKBF	
Cc1cc([N+](=O)[O-])cc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21	27316869	CNKCXVOYRDHQSS-UHFFFAOYSA-N	444.875	5.603	5	1	IKBF	
Cc1nc2oc3ccccc3c(=O)c2cc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587105860	ISVRUGHTIDZEMA-UHFFFAOYSA-N	440.458	6.076	5	1	IKBF	
CC(C)(C)c1noc(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C(=O)NCCc1ccccc1F	776237	XYMXKJDKMCPIAU-UHFFFAOYSA-N	445.878	5.312	5	1	IKBF	
CCN(CC)CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2cc([N+](=O)[O-])ccc12	29205884	YCENMPPLPWCDHZ-UHFFFAOYSA-N	449.342	5.342	5	1	IKBF	
O=C1N(CCCCCOc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CCN1c1ccncc1	29401716	HRWNVPVRWKRHAY-UHFFFAOYSA-N	446.507	5.148	5	1	IKBF	
COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C(C)C)cc4)c3oc2c1OC	96935355	XYSJNYDJFJLPFW-UHFFFAOYSA-N	434.488	5.771	5	1	IKBF	
CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(O)=C2[C@@H]1c1ccco1	104001975	NAWRVBIBCCBJAB-GKVSMKOHSA-N	443.459	5.758	5	1	IKBF	
CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c(=O)oc2c1C	586917498	GUMDDYZOAZHSGA-UHFFFAOYSA-N	447.491	5.439	5	1	IKBF	
Cc1c(-c2nc3cc(Br)cc(C)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980419	YFGTWPGMDXORLP-UHFFFAOYSA-N	425.080	5.280	5	1	IKBF	
FC(F)(F)c1ccn(Cc2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)no2)n1	587118306	LKEJPSQNGPBMAS-UHFFFAOYSA-N	433.393	5.788	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c12	587145874	UCWBSZIOZCXAGQ-UHFFFAOYSA-N	430.208	5.846	5	1	IKBF	
CC[C@H](C)COc1cc([N+](=O)[O-])c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587511334	OZSVTCVPNUYULK-OYHNWAKOSA-N	439.508	5.614	5	1	IKBF	
CCCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-]	587744314	DDUFUAQRVLDSDK-FKIZINRSSA-N	437.309	5.299	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587747512	ORDLREITGHPAHU-ZSEKCTLFSA-N	448.336	5.110	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)ccc1Sc1nc2ccccc2s1	587037753	MUAJNIXIMUSOPJ-UHFFFAOYSA-N	449.473	5.807	5	1	IKBF	
O=C1C[C@H](c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587502305	BZEOPAHKZMKQSR-HSZRJFAPSA-N	449.503	6.470	5	1	IKBF	
COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)-c1ccc(OC)c(C)c1CC2	40723821	UKFGEENEGOEOGP-UHFFFAOYSA-N	434.625	6.104	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	587574708	GSWWSSFDZUXXGB-ZEQKJWHPSA-N	439.423	5.670	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)[C@H](C[N+](=O)[O-])c2ccccc2)N1	587748082	UIFULJBTPUVILP-AUJRIZCKSA-N	435.337	5.250	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587863990	APCCYQPHHXIHSD-UHFFFAOYSA-N	445.319	5.884	5	1	IKBF	
C[C@@]1(COc2ccc3c(c2)oc(=O)c2ccccc23)NCCc2c(Cl)cc(Cl)cc21	963115215	VEWAMOKZUSLIII-DEOSSOPVSA-N	440.326	5.693	5	1	IKBF	
Cn1c2nc3ccccc3c-2c(N2CCC(N3CCCCC3)CC2)c2cc(Cl)ccc21	101606445	JSGLMNBFLGDEIL-UHFFFAOYSA-N	432.999	5.939	5	1	IKBF	
Nc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCCC1	103143223	NRHHKJFFCRFKBZ-UHFFFAOYSA-N	441.940	5.852	5	1	IKBF	
NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	136115299	KEPRJNZAWHNJKA-UHFFFAOYSA-N	431.417	5.963	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cc(F)c(F)cc3[nH]2)ccc1Sc1nc2ccccc2s1	587037248	GPLNAVSJQBOQDG-UHFFFAOYSA-N	440.456	6.177	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12	587049024	KIDIJBJVPKRFMF-IUCAKERBSA-N	427.085	5.812	5	1	IKBF	
CC[C@@H](Oc1ccc(Br)cc1Cl)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279879	RSPIYVWUZBOPSC-OAHLLOKOSA-N	438.661	5.797	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	587576958	QGRMXHGVZYPHFV-OZXSUGGESA-N	439.423	5.670	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)Nc1ccc([N+](=O)[O-])cc1	587866963	NYTVWVFVAZKIGE-UHFFFAOYSA-N	436.415	5.121	5	1	IKBF	
COc1ccc(-c2cccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2C)c(OC)c1	587930270	RZOMCAKHWKSRBC-UHFFFAOYSA-N	446.510	6.319	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2[N+](=O)[O-])N1	962945739	GORPZUMKVGAYPS-DHOKQXGWSA-N	447.535	5.135	5	1	IKBF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	58497838	CBUTYIFUBFYRRF-QFVWFKHQSA-N	433.677	6.724	5	1	IKBF	
c1ccc2c(c1)ccc1c2ccc[n+]1CCCCCC[n+]1cccc2c3ccccc3ccc21	169336917	RHWBQHHNWXVRLT-UHFFFAOYSA-N	442.606	7.135	5	1	IKBF	
CC(C)Oc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1Br	587048527	XABBEVUVRPKASY-GQCTYLIASA-N	436.693	5.845	5	1	IKBF	
COc1ccccc1CNc1ncc(-c2nc(C)c(C)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174789	GHHKZSQJMZKUOI-UHFFFAOYSA-N	447.520	5.413	5	1	IKBF	
O=c1cc(COc2ccccc2I)c2ccc3ccccc3c2o1	103264189	RVTWDDNFWAASLA-UHFFFAOYSA-N	428.225	5.130	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3c(Cl)ccnc3[nH]2)ccc1Sc1nc2ccccc2s1	587035827	UHINZKIDLWZTDN-UHFFFAOYSA-N	439.909	5.947	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])ccc1SC1CCCCC1)[C@@H](C2)C3=O	587449126	AZHPOXQLPPVOMY-FDDCHVKYSA-N	425.506	5.517	5	1	IKBF	
O=C1C[C@@H](c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587510239	XWKKSCIFLLCEAG-DEOSSOPVSA-N	449.890	6.626	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(C(F)(F)F)ccc1[N+](=O)[O-]	587550305	UMOZNSBPWUMHRN-PXNSSMCTSA-N	431.322	5.022	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])N1	587749807	ZJUHJPMQNIXGCU-ZQWRNJAYSA-N	433.321	5.269	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)N1	962938911	ANLJLNJRZGLHQS-GYCJOSAFSA-N	447.922	6.536	5	1	IKBF	
C[C@@H](NCc1ccccc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1	1772625275	GGPOAYIDLCXQGN-SNVBAGLBSA-N	441.365	5.755	5	1	IKBF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587044659	LNHOMOTVEZYUGZ-UHFFFAOYSA-N	425.275	5.650	5	1	IKBF	
COc1c([N+](=O)[O-])cc(C)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332955	GYKSUPYAHVNPPP-URXFXBBRSA-N	437.423	5.031	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc2cc([N+](=O)[O-])ccc2o1	587865590	CEHUQJCWXISINP-UHFFFAOYSA-N	445.353	5.311	5	1	IKBF	
CCOc1ccc(Nc2nc(-c3ccc(C)cc3)[n+](Cc3ccc([N+](=O)[O-])cc3)s2)cc1	2666224	MSFRIIOGAALDMC-UHFFFAOYSA-O	447.540	5.505	5	1	IKBF	
Cc1nc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	105198064	ZXSFOGRTAWEIHO-AACQNTANSA-N	447.539	5.806	5	1	IKBF	
CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2[N+](=O)[O-])nc2scc(-c3ccccc3)n12	299822521	IRRTXLATZDIFHV-UHFFFAOYSA-N	448.592	7.265	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c12	587163500	KFLGZOJAMFVZGZ-RIYZIHGNSA-N	444.285	6.023	5	1	IKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2SC2CCCCC2)Oc2c1ccc1c2CCCC1	587533126	QZYVENXRKVJVSH-QHCPKHFHSA-N	437.561	6.605	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587577611	TWGVQBBQJZRKFD-WIOPSUGQSA-N	442.427	5.102	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@H](OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)cn1	66078157	OHUPYMKANGSVHV-KRWDZBQOSA-N	428.222	5.334	5	1	IKBF	
COc1ccccc1C(=O)Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1	96269772	QZEWXOZPGITETL-UHFFFAOYSA-N	436.471	5.081	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(Sc3ccccc3)cc2[nH]1	586973862	RKCTVWBLEMKGGF-UHFFFAOYSA-N	435.574	7.037	5	1	IKBF	
Cc1cc(N(C)Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c([N+](=O)[O-])cc1F	587137175	RNMKIRNNEVGQHY-UHFFFAOYSA-N	447.495	5.832	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(C)cc([N+](=O)[O-])c3OC)nc3c2oc2ccccc23)c1	587363145	QJJYHHGPEDIMNQ-UHFFFAOYSA-N	440.455	6.549	5	1	IKBF	
Cc1ccc([C@]2(c3ccc(Cl)c([N+](=O)[O-])c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587503831	GUKMUDHHVPGBOG-SANMLTNESA-N	447.918	6.344	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587849528	ALEHQTPQTWWPCU-MGNBDDOMSA-N	448.317	5.244	5	1	IKBF	
COc1ccc2c(c1)[C@@H](c1cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c1)N(C(C)C)CC2	962090554	LRIOBCHUJMGDCH-RUZDIDTESA-N	448.519	5.244	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2cc(Cl)cc(Cl)c2c2cc(C(F)(F)F)ccc12	169337905	KZIVJPCSSXZPBN-MGPUTAFESA-N	442.308	6.884	5	1	IKBF	
O=[N+]([O-])c1cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1Cl	586984755	IOYSOAGXMHBALI-QGZVFWFLSA-N	435.709	5.072	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(SC4CCCCC4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587453513	SXMHWRXCLMUMNJ-GAJHUEQPSA-N	425.506	5.517	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)CC2=O	587460515	GRXHLPRYOBDRDG-OAQYLSRUSA-N	427.840	5.873	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587747640	PCAFUCOMCYLVNS-LRTDBIEQSA-N	444.304	5.219	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328025	SISJCBZNVKUDTQ-GGAORHGYSA-N	441.842	5.757	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2[N+](=O)[O-])N1	962945744	GORPZUMKVGAYPS-KRANDNTLSA-N	447.535	5.135	5	1	IKBF	
CN(C)CCOc1ccc([C@H](c2ccc(O)cc2)c2cc3ccccc3c3ccccc23)cc1	28709346	GZXAOMWZGMWGGO-HKBQPEDESA-N	447.578	6.819	5	1	IKBF	
CCCc1cc(=O)oc2c3c(c4c(c12)O[C@H](c1ccccc1[N+](=O)[O-])C=C4)O[C@H](C)CC3=O	29133022	NAMSTCATXGNCBK-YJYMSZOUSA-N	447.443	5.154	5	1	IKBF	
Cc1onc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1COc1ccccc1Cl	587063848	ZNNUNJVJGYMJTQ-UHFFFAOYSA-N	441.878	5.855	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Sc3ccccc3)c([N+](=O)[O-])c1)CC2=O	587489084	ASQYWMQBEGVFBK-JOCHJYFZSA-N	435.501	6.111	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1	587958782	HXGMOASUOALWBI-WWMAXSSBSA-N	447.623	8.325	5	1	IKBF	
Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCn1c([N+](=O)[O-])cnc1C	27432003	PAEQPJOYRWOZPC-UHFFFAOYSA-N	439.566	5.369	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1	49808135	XXYLLIHARBRABR-AREMUKBSSA-N	440.474	6.827	5	1	IKBF	
CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(O)=C2[C@@H]1c1ccco1	104001980	NAWRVBIBCCBJAB-NSYGIPOTSA-N	443.459	5.758	5	1	IKBF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cs1	587019660	SQQUWVINMIKPRY-UHFFFAOYSA-N	449.539	6.561	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(F)c(Br)c3[nH]2)cc([N+](=O)[O-])c1	587135535	GEEFCAVBRPGAEA-UHFFFAOYSA-N	444.235	6.154	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1)[C@@H](C2)C3=O	587423528	VAWFFZZPCOYGEN-FDDCHVKYSA-N	437.835	5.538	5	1	IKBF	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587270978	ZEKLSNXQMSWZRH-UHFFFAOYSA-N	430.445	5.139	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc2ccc(F)cc2c2ncccc12	587567551	DJDURZVSIQOKJF-QFQXNSOFSA-N	438.414	5.331	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccc(F)cc3)nc2-c2ccc([N+](=O)[O-])cc2)sc1C	82174082	CXKMHXJQBAYUHH-UHFFFAOYSA-N	449.511	5.586	5	1	IKBF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	586973875	RTJOQVVVPLJLLO-HSZRJFAPSA-N	425.557	5.980	5	1	IKBF	
Clc1cc(Cl)c(Br)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	586976128	UINHDLSMQVTVCZ-UHFFFAOYSA-N	444.119	6.396	5	1	IKBF	
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280103	JCAONIDYNBAHIG-UHFFFAOYSA-N	432.379	6.023	5	1	IKBF	
C[C@]1(c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587512589	ZDLIRIZRNAWVGO-HHHXNRCGSA-N	443.499	5.933	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccc(F)cc3c3ncccc23)N1	587735786	VHAUIASCNXORKW-XFNZEKPQSA-N	440.291	5.447	5	1	IKBF	
Cc1ccc(-c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)o2)c([N+](=O)[O-])c1	587747090	LWYWATJNJNKEPP-LAJNKCICSA-N	445.288	5.688	5	1	IKBF	
CC(C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CO	2356639338	NAYOIRJPBVKAOP-WDYNHAJCSA-N	434.664	7.342	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc12	169339208	STVQJPWGIHNZPH-SPLOXXLWSA-N	442.308	6.884	5	1	IKBF	
O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(Nc3cccc(C(F)(F)F)c3)ncc12	199790670	MMZQWLAEKKOESL-UHFFFAOYSA-N	439.397	5.213	5	1	IKBF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2c([N+](=O)[O-])cc(Br)cc2[nH]1	587066533	MBSOQOVGMOCEPH-UHFFFAOYSA-N	431.677	5.653	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Br)c(F)c3[nH]2)cc([N+](=O)[O-])c1	587135816	PAQLRIPHBYXCRC-UHFFFAOYSA-N	444.235	6.154	5	1	IKBF	
CCCCOc1cc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2cc1Br	587159708	UZBXKKMMQSFIDR-UHFFFAOYSA-N	438.253	5.131	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(SC)cc2)(c2ccc([N+](=O)[O-])cc2)N1	962941429	DVCXQGDHHVRZOM-NIYFSFCBSA-N	443.572	6.014	5	1	IKBF	
Cc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(C[N+]4(C)CCCCC4)cc3)c2)cc1	6522793	FQEOINRBSWIECI-QGOAFFKASA-O	425.596	6.444	5	1	IKBF	
COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC	13817982	USMKQGWAOUAYSP-UHFFFAOYSA-N	435.588	5.215	5	1	IKBF	
Cc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1	40915642	QSSNGZPKYYKFQE-UHFFFAOYSA-N	442.623	5.448	5	1	IKBF	
Fc1cc(Br)c(Cl)cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587137750	JGQFVGUUHQNMBQ-UHFFFAOYSA-N	427.664	5.881	5	1	IKBF	
C[C@@]1(Cc2c([N+](=O)[O-])ccc(F)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335956	RWXZVYZYQANTAY-REWPJTCUSA-N	443.377	5.078	5	1	IKBF	
COc1cc2c(cc1[N+](=O)[O-])[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342436	NLRDLGABPSCOSM-NOZRDPDXSA-N	449.434	5.039	5	1	IKBF	
CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4cc([N+](=O)[O-])ccc4O)nc(N)c23)C1	1857631696	CFTCJIYYEUQFDJ-LBPRGKRZSA-N	444.582	5.331	5	1	IKBF	
Cc1c2ccccc2c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc12	587824109	ULLHBSRFPAAMDK-PWECECGKSA-N	434.352	6.827	5	1	IKBF	
Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=N\CCO)cc1	27649094	DZJQDLGWXGDTRT-RMLRFSFXSA-N	434.543	5.384	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3)nc1-c1ccc([N+](=O)[O-])cc1)O2	587389137	JFAAXESRFFSOSL-QHCPKHFHSA-N	440.459	5.045	5	1	IKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2SCc2ccccc2)Oc2c1ccc1c2CCCC1	587530617	CRDXLCGOQDYZLQ-DEOSSOPVSA-N	445.540	6.472	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3cc4ccccc4cc3c2)N1	587816477	YRNLCESNDYYKMK-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2cc([N+](=O)[O-])cnc2[nH]1	587959684	NCZDXRDBSLTULS-XSCOUVMYSA-N	448.611	7.720	5	1	IKBF	
CCOc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12	66102249	WCYPOVNIQMKPMM-UHFFFAOYSA-N	428.370	5.037	5	1	IKBF	
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1cc(F)c(F)c(F)c1	73197227	IJYFZBJJFOBGFR-UHFFFAOYSA-N	445.382	5.013	5	1	IKBF	
O=[N+]([O-])c1cc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1[N+](=O)[O-]	587159887	XHPINBHWYYURGL-LJQANCHMSA-N	442.790	5.340	5	1	IKBF	
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(Cl)c(F)c1	82149797	DBMXWUQUQLXAHM-UHFFFAOYSA-N	443.847	5.388	5	1	IKBF	
COc1ccc2[nH]cc(C(c3ccc([N+](=O)[O-])cc3)c3c[nH]c4ccc(OC)cc34)c2c1	96910252	PPKBVRDOQPFVNM-UHFFFAOYSA-N	427.460	5.755	5	1	IKBF	
O=[N+]([O-])c1ccc(Cc2nc(-c3c(-c4ccc(F)cc4)[nH]c4ccccc34)cs2)cc1	587922318	ASXUSGLKGOGIQS-UHFFFAOYSA-N	429.476	6.597	5	1	IKBF	
O=C(NC1CCCC1)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	775034	PFKMAVBDXMDKBE-UHFFFAOYSA-N	429.835	5.382	5	1	IKBF	
c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c%10c3c4c5c%10c3c6c7c8c3c2c91	64624959	QMGQDOOJOCPYIA-UHFFFAOYSA-N	444.492	10.465	5	1	IKBF	in-vitro
CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(O)c(OC)c1	71330983	LPMLTULZBVYPJK-SFHVURJKSA-N	444.808	5.339	5	1	IKBF	
CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])[C@@H]1OCCOCCO	103076347	LJDZSAFFMBDETK-GYBKLEMWSA-N	443.543	5.330	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(Br)ccc3Cl)[nH]c12	586980598	YKJLOVPCGIERQI-UHFFFAOYSA-N	431.471	5.317	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)ccc1Cl	587047202	DPEDUFCWOAODCD-RQOWECAXSA-N	446.610	6.076	5	1	IKBF	
CCCOc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1Br	587140267	WLJROYMHYUHXIF-UHFFFAOYSA-N	428.645	5.482	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2cc1[N+](=O)[O-]	587141628	XRVLDHWQVFUTAA-UHFFFAOYSA-N	442.403	5.617	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Br)ncc(F)c4[nH]3)cc2)cc1	587272166	OSPKYFMPJYHRRQ-UHFFFAOYSA-N	429.205	5.227	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587577605	TWGVQBBQJZRKFD-RCZVLFRGSA-N	442.427	5.102	5	1	IKBF	
c1ccc2c(c1)nc(-c1cscn1)n2Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587029612	QWUBSLIUZLHMAI-UHFFFAOYSA-N	431.524	6.391	5	1	IKBF	
CC(C)(C)OC(=O)NC1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCC(O)CC1	587236972	IWHZGYOYBLXEBF-UHFFFAOYSA-N	431.536	5.524	5	1	IKBF	
CC(C)(C)OC(=O)N1CCC(c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)c2ccccc2)CC1	587649078	PDRMITUARDGKDK-UHFFFAOYSA-N	449.507	5.422	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587709478	AKPHMGYUYAUWFZ-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587743560	AZPMFXMAMGAHLD-RCDICMHDSA-N	441.300	5.323	5	1	IKBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1	1772615885	BLHZHZPWSGDTMV-UHFFFAOYSA-N	444.369	5.510	5	1	IKBF	
COc1cccc(-c2cc(-c3ccc(Cl)c([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1	587357396	HVTCPBNWZBNVSE-UHFFFAOYSA-N	430.847	6.885	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](CC(=O)O)[C@H](C[N+](=O)[O-])[C@@H]3C)c1	587363487	RTMNNPSDICQOCG-MORSLUCNSA-N	446.459	5.225	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3ccccc3c3ccccc23)N1	587813123	AWARWLRZVZMFOM-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
CCCCc1ccc(-n2c(O)cc(-c3ccc([N+](=O)[O-])cc3)c2O)c(Br)c1	587938041	XYLYPPZYTIAEQD-UHFFFAOYSA-N	431.286	5.569	5	1	IKBF	
O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1CCc1ccccc1)N2	64539739	DWHHXNAQSCWNBY-UHFFFAOYSA-N	443.894	5.983	5	1	IKBF	
COc1cccc(-n2c(C)nc3c(-c4ccc(Cl)cc4)nc4ccccc4c3c2=O)c1	98083976	CLPJWWBVZFUWGA-UHFFFAOYSA-N	427.891	5.571	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)CC2=O	587462250	OIIVUGNIQVBMQI-OAQYLSRUSA-N	427.840	5.873	5	1	IKBF	
CNc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587506320	RMXRZBKVVNISCP-AREMUKBSSA-N	446.478	5.563	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587702337	YNVXECYZTKMGNX-MGNBDDOMSA-N	427.701	5.142	5	1	IKBF	
CC[C@H](C)COc1cc([N+](=O)[O-])c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587511332	OZSVTCVPNUYULK-NYHFZMIOSA-N	439.508	5.614	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587744860	GFPQYYFZFWWFNM-PEBXRYMYSA-N	441.300	5.323	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)cc1OC	587928866	NZZLOHREBUWGAE-UHFFFAOYSA-N	432.483	6.011	5	1	IKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)CC1	586881754	VULMBCBOSDZFCC-HZCBDIJESA-N	432.611	9.000	5	1	IKBF	
Cc1cc(-c2nc3cc(C)c([N+](=O)[O-])cc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1	587062626	YULSVLMBVJBURQ-UHFFFAOYSA-N	446.898	5.510	5	1	IKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)c1	587261620	DRESKZMZTSFUHL-UHFFFAOYSA-N	448.317	5.198	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587745212	GWQVEJCOASKEIE-GTJPDFRWSA-N	442.288	5.182	5	1	IKBF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)c1	587932546	FZTRGJNZOXLTDU-UHFFFAOYSA-N	440.253	5.282	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cncc([N+](=O)[O-])c2[nH]1	587962446	XPLUGSPKQOYDOO-UUQHCRCUSA-N	448.611	7.720	5	1	IKBF	
Brc1cc2c(cc1/C=C\c1nc3c4cccnc4c4ncccc4c3[nH]1)OCO2	586998254	HWHKKSPGSUHMLI-WAYWQWQTSA-N	445.276	5.321	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2cc1Cl	587068127	HYADAUDLGYEZOA-UHFFFAOYSA-N	440.246	5.891	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc([N+](=O)[O-])c1	587136367	ZAXORABXBVWMTR-UHFFFAOYSA-N	433.336	6.411	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(Cl)c(OC(F)(F)F)cc4[nH]3)cc2)cc1	587271506	DNUGAKMVTPSNNX-UHFFFAOYSA-N	449.772	6.482	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587754329	YBHYJSMTUOYMQC-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ccc4ccccc4c3c2)N1	587815606	OAAGOERPFKBPJN-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
O=[N+]([O-])c1ccc(C[C@]2(c3ccccc3)c3ccsc3CCN2Cc2ccco2)cc1	962705073	JPODEEVCRBFETP-VWLOTQADSA-N	430.529	5.794	5	1	IKBF	
O=c1c2ccccc2nc2n1[C@@H](c1ccc([N+](=O)[O-])cc1)C2(c1ccccc1)c1ccccc1	31904885	DJGZHXCAORGNPH-VWLOTQADSA-N	445.478	5.242	5	1	IKBF	
O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12	66102247	UXZATHOFDZQOMY-UHFFFAOYSA-N	439.397	5.213	5	1	IKBF	in-vitro
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587075679	KZHLTBJKXYFOCB-UHFFFAOYSA-N	432.665	5.048	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc([N+](=O)[O-])c1	587136465	HYYYEMONGCAOFC-UHFFFAOYSA-N	437.343	5.069	5	1	IKBF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccc(C)cc1[N+](=O)[O-]	587391327	VHQLYSMFKIAFCV-HSZRJFAPSA-N	448.475	5.088	5	1	IKBF	
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc([N+](=O)[O-])cc2)c1	26016111	RFYHPXJQXISTIB-UHFFFAOYSA-N	441.575	6.515	5	1	IKBF	
Cc1c(Br)cc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c2c1C	586968848	KCLWGLFNSAUMKS-UHFFFAOYSA-N	434.359	6.266	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2cc1F	587000473	OBGRPNJBKHFDAO-UHFFFAOYSA-N	442.248	5.047	5	1	IKBF	
C[C@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128207	HMEXOMAWQJCBGO-MRVPVSSYSA-N	448.811	5.994	5	1	IKBF	
CCOc1cc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1OC(F)F	587129107	CBAKLXWSQXBIAU-CSKARUKUSA-N	432.430	5.830	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])ccc1SCc1ccccc1)CC2=O	587489156	BBBFNGUXGRBGIA-QHCPKHFHSA-N	449.528	6.252	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1cccc3cc4ccccc4c2c13	587604117	REFOQVZWUPCBIV-VAVYLYDRSA-N	444.442	5.752	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587749190	XVFGMHGTYSRHGP-YEJXKQKISA-N	448.336	5.110	5	1	IKBF	
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)cc1	1911576217	ZFHMJJOHTQJCAE-UHFFFAOYSA-N	439.276	5.495	5	1	IKBF	
CCCCN1CCCC[C@@H]1C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc12	169339491	SETPTGYXCIPWTI-CJFMBICVSA-N	440.425	6.834	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(I)ccc3[nH]2)o1	587264552	HZMBWRLDVSXRMU-UHFFFAOYSA-N	431.189	5.003	5	1	IKBF	
C[C@]1(c2ccc3ccc4ccccc4c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354078	MQFGAUNPTCOBBB-PQHLKRTFSA-N	448.493	7.112	5	1	IKBF	
CCc1cc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)c(O)c([N+](=O)[O-])c1	587363577	ULRSCVSXWKZYHU-UHFFFAOYSA-N	440.455	6.500	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587850121	XFVPHNUVQVYYRS-YBTHPKLGSA-N	447.329	5.849	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2	28825405	AWOHFPFOFIIQDJ-CBQGHPETSA-N	444.393	5.362	5	1	IKBF	
Cc1ccc(NC(=O)CSc2snnc2-c2ccc3ccccc3c2)c([N+](=O)[O-])c1	45258862	JVESSXXYENRWNX-UHFFFAOYSA-N	436.518	5.306	5	1	IKBF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587860912	JIZQJRYTUCJUTO-UHFFFAOYSA-N	431.292	5.494	5	1	IKBF	
COc1ccc(Oc2ccc([C@@H]3c4cc(OC)ccc4CCN3C(C)C)cc2[N+](=O)[O-])cc1	962088219	FLNMCQCPSMIREX-AREMUKBSSA-N	448.519	5.760	5	1	IKBF	
COc1cc2cc(-c3nc4cc(F)ccc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	1857638838	GQOVIKBMDIBCET-UHFFFAOYSA-N	432.451	5.710	5	1	IKBF	
C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCC1	13808531	IMHMCSGKTRKMAV-UHFFFAOYSA-O	437.607	6.452	5	1	IKBF	
CC1(C)CC(=O)c2c(nn(-c3ccc([N+](=O)[O-])cc3)c2-c2ccc(Cl)c(Cl)c2)C1	73222956	VQBSYTFUIAYONH-UHFFFAOYSA-N	430.291	5.909	5	1	IKBF	
CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587018750	NMDMOXWUCSAUTN-UHFFFAOYSA-N	433.320	6.227	5	1	IKBF	
C[C@@]1(Cc2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327575	HAUKJTLQAPGWMK-GGAORHGYSA-N	441.842	5.453	5	1	IKBF	
O=C1CS[C@H](c2ccc([N+](=O)[O-])cc2)N1c1nc(C23CC4CC(CC(C4)C2)C3)cs1	653755590	DCZXFQJVRGVLNP-FUVRYZOOSA-N	441.578	5.298	5	1	IKBF	
CCO[P@@](=O)(CC)Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1	169346767	UPTQCGHREDOBNJ-PMERELPUSA-N	426.413	5.630	5	1	IKBF	
COc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cn1	587036942	BRKZCSJILSHNNZ-UHFFFAOYSA-N	435.490	5.303	5	1	IKBF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c5ccccc5c5ccccc5c4[nH]3)cc12	587037971	OMEKRVJKTIOGRJ-AWEZNQCLSA-N	439.544	5.617	5	1	IKBF	
Cc1ccc2c(ccc3nc([C@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c32)n1	587054488	LEAZZGAUMNIUGR-LJQANCHMSA-N	437.887	5.108	5	1	IKBF	
COc1cccc(-c2cc(-c3ccc(OC)c([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1	587364016	YRJALQRPHUNGNH-UHFFFAOYSA-N	426.428	6.240	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3)nc1-c1ccc([N+](=O)[O-])cc1)O2	587389135	JFAAXESRFFSOSL-HSZRJFAPSA-N	440.459	5.045	5	1	IKBF	
CCN(CC)c1ccc2c(-c3ccccc3C(C)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1	43065251	DUACXGKWAOETBL-UHFFFAOYSA-N	441.595	6.065	5	1	IKBF	
Cc1[nH]c2cc(F)ccc2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O	587635739	MIIYFIMBRJLDCS-GOTSBHOMSA-N	444.418	5.074	5	1	IKBF	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1c2ccccc2COc2ccc([N+](=O)[O-])cc21	13735269	FJOMUBRSENJMKH-VWLOTQADSA-N	444.531	6.505	5	1	IKBF	
O=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/I)ccc1N2	84654587	GHKVPEDYAXRJJK-LZCJLJQNSA-N	426.235	5.131	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Br)cc(Cl)c2[nH]1	586968286	BSAWJYHJPMQNDA-UHFFFAOYSA-N	440.750	6.302	5	1	IKBF	
Brc1ccc2c(cnn2CCc2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587001042	CARCWEHFONYGGG-UHFFFAOYSA-N	443.308	5.014	5	1	IKBF	
CC1(C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21	587341022	IOFXFAKAKXAICQ-WIOPSUGQSA-N	433.435	5.375	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C)c(C)c1)(c1cc([N+](=O)[O-])ccc1Cl)O2	587375721	OMHHELBGLAYDQG-DEOSSOPVSA-N	436.895	5.665	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587749162	XPJMRVNZBHGMMG-PRWKNARSSA-N	431.261	5.380	5	1	IKBF	
CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2C2(c4cccc5ccc6cccc2c6c45)N1C3	962621301	BKVFGBOIADYBKF-NRFANRHFSA-N	448.566	5.863	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)cc(F)c2[nH]1	587053961	HXVIMUOTPOCJEH-OAHLLOKOSA-N	425.247	5.044	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c3ccccc3cc3cccc2c13	587601366	CXYWRMFESVXTBQ-IRPSRAIASA-N	444.442	5.752	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587815897	QZXJEIFITJSKKN-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)c1	12726551	USNJXBZBQLHLHW-UHFFFAOYSA-N	439.496	6.216	5	3	IKBF	
COc1ccc(NC(=O)c2ccc3cc4ccccc4cc3c2)cc1N1CCN(C)CC1	45190271	IPEOMYGLPRJKIY-UHFFFAOYSA-N	425.532	5.006	5	1	IKBF	
CC(C)(C)c1cccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc12	587117438	DGAKIQRJKWRAMB-UHFFFAOYSA-N	443.429	5.699	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(Br)cc(Cl)c4[nH]3)c2)c1	587270402	NUUFIAWXTHMMJV-UHFFFAOYSA-N	429.661	5.616	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)c([N+](=O)[O-])c1	587551192	YHIVQZGVMWRGAY-FXAWDEMLSA-N	431.322	5.022	5	1	IKBF	
Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O	29229632	BEAFOHJRRGKHOY-UHFFFAOYSA-N	445.258	5.399	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cn1	66077272	NKNJVQISPTVOPC-KRWDZBQOSA-N	426.687	5.710	5	1	IKBF	
O=C(O)c1ccc(N[C@H](CC(=O)c2cc3ccccc3o2)c2ccc([N+](=O)[O-])cc2)cc1	103175067	HTENLMDDJFMKEU-HXUWFJFHSA-N	430.416	5.465	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2cccc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc12	169339338	CYYBVOAGWFUEDL-FOIQADDNSA-N	441.415	6.596	5	1	IKBF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587072044	OSOAVAUYMHWROX-YGGSDNEFSA-N	447.278	6.052	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Br)cc(C)c3[nH]2)cc([N+](=O)[O-])c1	587135688	MFSTVMYUZXSAPA-UHFFFAOYSA-N	440.272	6.324	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)c([N+](=O)[O-])c1	587551195	YHIVQZGVMWRGAY-YLJYHZDGSA-N	431.322	5.022	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-c1cccc([N+](=O)[O-])c1	587579057	YCSIRIHYVUZKLA-ZEQKJWHPSA-N	439.423	5.670	5	1	IKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc(C)cc2)c(Br)c1	587644321	UNWVZPTWPDGDGS-UHFFFAOYSA-N	437.293	6.490	5	1	IKBF	
CC(C)(C)c1noc(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C(=O)NCCOc1ccccc1	2483533	WWJAIUGTQFLKQM-UHFFFAOYSA-N	443.887	5.010	5	1	IKBF	
O=c1oc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12	222008210	JCHKASOGFPNEMX-UHFFFAOYSA-N	427.544	5.670	5	1	IKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1	587262379	RANMVXMVTNDROH-UHFFFAOYSA-N	444.207	5.182	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1	587610337	FMZBKDWXCLJRSB-QPPBQGQZSA-N	445.452	5.732	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587746876	LOYWPZDLADSDOE-LAJNKCICSA-N	442.288	5.182	5	1	IKBF	
COc1ccccc1CN(C)CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1	1772640718	VBZYXEJODPVJRK-UHFFFAOYSA-N	435.545	5.030	5	1	IKBF	
COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C	2356622593	JJVFBFRZNDECHL-UHFFFAOYSA-N	446.675	8.862	5	1	IKBF	
COc1cc2c(CCCCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5	40955873	HIKXOMFXYJPXSI-UHFFFAOYSA-N	432.520	5.171	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1	103196074	AMSKDYVAMNUOGG-UHFFFAOYSA-N	449.883	5.054	5	1	IKBF	
CC(C)Oc1cc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1Br	587048529	XABBEVUVRPKASY-XQRVVYSFSA-N	436.693	5.845	5	1	IKBF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1cc(C)ccc1[N+](=O)[O-]	587391749	YGFVCWABGRPADE-HSZRJFAPSA-N	448.475	5.088	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2cccc([N+](=O)[O-])c2)n1	587576779	PQPAINJYERJJHY-RDGATRHJSA-N	440.411	5.065	5	1	IKBF	
Cc1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1	587577106	QYDCBGKUKJFKSV-RDGATRHJSA-N	442.427	5.102	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587749550	ZIHCMYCRVSKIBX-FPTDNZKUSA-N	441.300	5.323	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c3ccccc3cc3ccccc23)N1	587815904	RBZJCEMGWBTGNT-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
CCN(CC)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c32)cc1	28525627	XJCXCLORQVQMPF-UHFFFAOYSA-N	444.600	6.484	5	1	IKBF	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	72107036	GTTPNTBBUDXSMN-JXMROGBWSA-N	445.866	5.587	5	1	IKBF	
O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)n2)CC1	299828707	SFMSQUNHLFRIGN-RUCARUNLSA-N	432.480	5.022	5	1	IKBF	
Nc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1N	587037487	JLUMBSUAMOBNHI-UHFFFAOYSA-N	434.506	5.063	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587054907	MZPCSJQJQZGPHQ-OAHLLOKOSA-N	443.237	5.183	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587750497	IEVXFEBHJCHEIF-MQJDWESPSA-N	444.304	5.166	5	1	IKBF	
O=C(O)c1cc2[nH]c(C=C3CCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	587965008	MAEODMNNCQJIQN-UHFFFAOYSA-N	438.439	5.412	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1csc(-c2cccc([N+](=O)[O-])c2)n1	587609488	CPLRSKWSDIOUGC-SIKLNZKXSA-N	446.440	5.127	5	1	IKBF	
Cc1ccc(-n2cccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1	587749471	YFXDJLNSFLCXFV-YEJXKQKISA-N	444.304	5.219	5	1	IKBF	
CC[C@@]1(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CC(=O)c2ccccc2C1	587959573	HAUDFNSFQOQCHZ-FQEVSTJZSA-N	428.286	5.002	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Cl)c1	71329987	OISBHIABFQEOHM-QGZVFWFLSA-N	433.228	6.278	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2cc1[N+](=O)[O-]	587014958	BBPNDLXBBPYOBJ-UHFFFAOYSA-N	436.236	5.477	5	1	IKBF	
C[C@@]1(Cc2ccc(Br)cc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587506242	XASZGSAEMNJOSG-OAQYLSRUSA-N	430.298	5.203	5	1	IKBF	
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587533658	UMRNGQVEKHVBSD-DEOSSOPVSA-N	445.540	6.640	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587699913	YTPVRENUKWOPBL-VGDKGRGNSA-N	434.092	5.427	5	1	IKBF	
CCOc1cc([C@H](C)[N+](=O)[O-])c(OCC)n1-c1cc(OC(C)C)c(Cl)cc1Cl	587943268	SQBAIRINJXESEB-LBPRGKRZSA-N	431.316	5.706	5	1	IKBF	
Cn1cccc1CN1CCc2sccc2[C@@]12C=C(Nc1ccc([N+](=O)[O-])cc1)CCC2	962399001	PFMAUHMWNPVXPE-XMMPIXPASA-N	434.565	5.428	5	1	IKBF	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1	84669607	JPFUOUAOKMGVHE-NVNXTCNLSA-N	444.878	5.753	5	1	IKBF	
CC[C@@]1(CSc2ccccc2[N+](=O)[O-])N[C@H](C)Cc2ccc(F)c(Br)c21	587848095	WICABKZZQVFOLJ-BLVKFPJESA-N	439.350	5.428	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc12	169339203	STVQJPWGIHNZPH-QKKBWIMNSA-N	442.308	6.884	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c2c1	587063928	DWJCJUCQLDUFGP-UHFFFAOYSA-N	432.867	5.825	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3ccc(Br)c(C)c3[nH]2)c(C)c1[N+](=O)[O-]	587264162	CIWDUOCZQIUKJB-UHFFFAOYSA-N	440.301	5.071	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	587575968	LPKWIMCHOWPFCE-URXFXBBRSA-N	429.384	5.263	5	1	IKBF	
CCC[C@H](CC1(c2nc3cc([N+](=O)[O-])cnc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782834	YHKRUBSIJSMQSW-GOSISDBHSA-N	436.512	5.228	5	1	IKBF	
CC(C)Oc1c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc12	26168117	QLMACMJQQTUPJF-UHFFFAOYSA-N	428.492	5.043	5	1	IKBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1	473087457	KEQNUGVULOPCBJ-UHFFFAOYSA-N	425.382	5.017	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c12	587146070	XZBTXKCZFVBGRI-UHFFFAOYSA-N	430.208	5.846	5	1	IKBF	
C[C@]1(c2cc3cc([N+](=O)[O-])ccc3o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339258	FMYIUEUXBCHIJX-LADGPHEKSA-N	433.391	5.460	5	1	IKBF	
COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1cc([N+](=O)[O-])ccc1Cl)[C@@H](C2)C3=O	587420217	GWJXVTQUOILUON-YADARESESA-N	435.863	5.256	5	1	IKBF	
Cc1c2ccccc2c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc12	587823359	PDZTWMMZMPVMQT-HWRSSNJWSA-N	434.352	6.827	5	1	IKBF	
O=c1ccc2cnc3ccc(-c4ccc(F)nc4)cc3c2n1-c1cccc(C(F)(F)F)c1	1857611925	BSRLVGYKEGTVAE-UHFFFAOYSA-N	435.380	5.759	5	1	IKBF	
O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(Cl)cc3)N2C23CC4CC(CC(C4)C2)C3)cc1	17258137	RQUJZTUWAZDODQ-DJKMCGLWSA-N	437.927	5.910	5	1	IKBF	
CCCCN1CCCC[C@H]1C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc12	169339493	SETPTGYXCIPWTI-NBGIEHNGSA-N	440.425	6.834	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)C(C)(C)CCC1	238763618	MREKHRDVEZGVPJ-VIPAONHWSA-N	432.648	8.608	5	1	IKBF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587068540	AWRLIMZZJXNHDO-DPECCEGWSA-N	436.726	6.797	5	1	IKBF	
Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587376304	ROZLBQPLRMSKHB-XMMPIXPASA-N	436.895	5.665	5	1	IKBF	
COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(Cl)c(F)cc12	587630711	AZRGBADFBORGJU-UHFFFAOYSA-N	440.814	6.149	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587711786	MGTIZPFMEWHXMD-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
COc1cc(C[C@@H](O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])cc1OC	653708472	MUGPMBAAWSQHCX-HXUWFJFHSA-N	447.409	5.574	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(NC3CCCC3)ncc2-c2ncc(-c3ccccc3)s2)cc1	82174099	NHTKJNBTMLEKIZ-UHFFFAOYSA-N	443.532	6.197	5	1	IKBF	
CC(=O)c1ccc(-c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)ccc2F)cc1	587139182	AEOGVSDHUJBNLE-UHFFFAOYSA-N	430.482	7.545	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2c(-c3ccc(Br)cc3)[nH]c3cc(F)ccc23)cc1	587632829	RQDPKVPKJOXAHQ-UHFFFAOYSA-N	427.229	6.437	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587748646	AVCBNHXDKYMWEP-AMXDTQDGSA-N	439.284	5.303	5	1	IKBF	
CC1(C)CN[C@](c2ccc(Cl)cc2)(c2ccc([N+](=O)[O-])cc2)c2cc3c(cc21)OCO3	963391483	UTOYNZXOTGTYBS-XMMPIXPASA-N	436.895	5.150	5	1	IKBF	
COc1cc([C@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)cc([N+](=O)[O-])c1O	104049833	PFWXQGAGEJDLDU-JOCHJYFZSA-N	437.496	5.797	5	1	IKBF	
c1ccc2c(c1)cc1ccc3c4ccc5c6ccccc6cc6ccc(c7ccc2c1c37)c4c65	104923665	PHPNRYPCHXWKKB-UHFFFAOYSA-N	426.518	9.788	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc(Br)c([N+](=O)[O-])c3)nc3ccc(O)c1c23	586984943	QNLNEZHQRGICBH-UHFFFAOYSA-N	447.244	5.490	5	1	IKBF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)Nc1ccc(Cl)cc1[N+](=O)[O-]	587104745	WVIJZOAAXVIAJX-UHFFFAOYSA-N	443.846	5.189	5	1	IKBF	
Cc1c(-n2cccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cccc1[N+](=O)[O-]	587744977	IQOMLHYCWMPYGC-QKVFXAPYSA-N	444.304	5.219	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2ccc(-c3cnnc(N4CC[C@H](c5cccc(Cl)c5)C4)n3)o2)c1	103226940	PNCZXFRYZXZUAI-KRWDZBQOSA-N	447.882	5.354	5	1	IKBF	
O[C@H](C[C@H]1CCCNC1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338555	AKLXWEDYLVQRPF-LRTDBIEQSA-N	441.415	6.454	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2[N+](=O)[O-])N1	962945737	GORPZUMKVGAYPS-BOCNBYTPSA-N	447.535	5.135	5	1	IKBF	
COC(C)(C)CCCC(C)=CCOc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1	2356471988	HJDLHXRZQDKQIV-UHFFFAOYSA-N	426.509	5.586	5	1	IKBF	
C[C@H]1CCCC[C@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163493	AGQJWRDOXBJKHA-HNAYVOBHSA-N	445.548	6.319	5	1	IKBF	
C[C@@]1(c2ccc3ccc4ccccc4c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354073	MQFGAUNPTCOBBB-DGPALRBDSA-N	448.493	7.112	5	1	IKBF	
C[C@@]1(c2cc([N+](=O)[O-])c(Cl)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587373320	IJZUXEOZIRKLOR-XLIONFOSSA-N	433.844	5.429	5	1	IKBF	
Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1	103288757	QUAIUSNOIOELSW-XCCMJPSHSA-N	449.659	5.702	5	1	IKBF	
COc1cc2c(oc3ncc(OCc4ccccc4)c(-c4ccccc4)c32)c2ccccc12	169327785	XUGYJBPGUNZDCY-UHFFFAOYSA-N	431.491	7.389	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)O2	587383789	GTYPXNVWKDJZAJ-JOCHJYFZSA-N	426.831	5.187	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cc([N+](=O)[O-])c1	1772648885	XIZDFMJXIBSGPX-UHFFFAOYSA-N	427.225	5.152	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(NCc3ccc(C(F)(F)F)cc3)c(N3CCCCC3)nc2c1	1857582145	BAMBTRXNCSNJTG-UHFFFAOYSA-N	431.418	5.159	5	1	IKBF	
O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc([N+](=O)[O-])c1	1857598942	MTDUKMWPFIEJBU-UHFFFAOYSA-N	433.449	5.043	5	1	IKBF	
O=C(CCc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	96258312	NSGFXAJMYZBCCL-UHFFFAOYSA-N	432.483	5.054	5	1	IKBF	
CC(C)NCC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338546	ULUXBBFOJGTKKM-FQEVSTJZSA-N	429.404	6.452	5	1	IKBF	
CCCCCOc1cc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br	587269315	ANENGHNIZYDJJM-INIZCTEOSA-N	447.333	5.045	5	1	IKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328023	SISJCBZNVKUDTQ-FYYLOGMGSA-N	441.842	5.757	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)O2	587374180	HIUODDOCKFVSCN-JOCHJYFZSA-N	443.286	5.701	5	1	IKBF	
O=C1C[C@@]2(CCc3cc(Br)c([N+](=O)[O-])cc32)Oc2c1ccc1c2CCCC1	587497128	KLRCSEMFLMMPER-OAQYLSRUSA-N	428.282	5.043	5	1	IKBF	
O=C1C[C@H](c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587530339	CAZIDCVHLIEBEF-HXUWFJFHSA-N	433.489	5.121	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc3ccccn3c2[C@@H]2NCCc3cc(-c4ccccc4)ccc32)cc1	962664316	GCIPQGQXBSYKHG-HHHXNRCGSA-N	446.510	5.812	5	1	IKBF	
C/C=C1/C[N+]2(C)CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1ccccc21	85979402	OUOZWGQULDYCFD-MPMWDDIASA-N	449.622	6.095	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)ccc1Cl	587048767	FNKNJFRZAGPBRL-POHAHGRESA-N	432.892	6.572	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(OCc5ccccc5)ccc4[nH]3)cc2)cc1	587272611	WNNTZFBSNHGTRX-UHFFFAOYSA-N	437.455	6.509	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1cn(-c4ccc([N+](=O)[O-])cc4)c4ccccc14)[C@@H](C2)C3=O	587431868	HXQSTGSVOHXVLY-DFBJGRDBSA-N	426.428	5.036	5	1	IKBF	
C[C@]1(c2cc3ccccc3c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602597	KDRGPVBTIKZIDT-LITSAYRRSA-N	432.475	6.576	5	1	IKBF	
C[n+]1c2ccccc2nc2c1c1cc(F)ccc1n2CCCCCC[N+]1(C)CCCCC1	1857571219	WHQDEPDEIDRUNM-UHFFFAOYSA-N	434.603	5.497	5	1	IKBF	
CC(=O)N(c1ccccc1Br)c1c2ccccc2c(=O)n2c1[nH]c1ccccc12	1857767379	WFNXBPJJJSYSHI-UHFFFAOYSA-N	446.304	5.381	5	1	IKBF	
CCOC(=O)c1nc(Nc2cc(Oc3cccc(C)c3)cc([N+](=O)[O-])c2)c2ccccc2n1	299821832	GRXWOAKGTDCGPU-UHFFFAOYSA-N	444.447	5.559	5	1	IKBF	
CCCCOCCC12C[C@@H]3C[C@H](C1)CC(CCO[P@@](=O)(O)OCC[N+](C)(C)C)(C3)C2	58582288	KYJAOBHFXDNLOI-OIRDZHBESA-O	446.589	5.010	5	1	IKBF	
CCc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(OC)c([N+](=O)[O-])c1	586987183	KZMQPYMMEDNRMT-UHFFFAOYSA-N	426.428	5.298	5	1	IKBF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587072042	OSOAVAUYMHWROX-PVLSTCQYSA-N	447.278	6.052	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337590	BNERASIBVPXWGV-ILBGXUMGSA-N	446.434	5.585	5	1	IKBF	
CN(c1ccccc1)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-]	587512011	TZKHRSMBWFXXIE-VWLOTQADSA-N	428.488	5.948	5	1	IKBF	
CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	103201811	DSDYOZCXQXMBCW-IBGZPJMESA-N	444.274	5.859	5	1	IKBF	
O=C(Nc1nc(Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)cs1)c1cccs1	587019634	RWSKWQSAHFIOHZ-UHFFFAOYSA-N	442.529	5.020	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4cccc(Cl)c4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587417613	DDDXYXCQMFNEOI-SBUREZEXSA-N	437.835	5.538	5	1	IKBF	
COC(=O)c1c(O)ccc2c1c1cc3ccccc3cc1n2Cc1cc(OC)cc(OC)c1	1663321	DTJLKJQQQMUUPY-UHFFFAOYSA-N	441.483	5.505	5	1	IKBF	
Cc1c(Cl)c([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Cl	31501472	HVKFXNNAXMMKBC-UHFFFAOYSA-N	445.568	5.929	5	1	IKBF	
Cc1cc2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc2cc1[N+](=O)[O-]	587072110	UDQBMCGNMXLBHN-OAHLLOKOSA-N	430.892	5.241	5	1	IKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1	587261877	JLQCAEUOOJOWMT-UHFFFAOYSA-N	444.207	5.182	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc3c(=O)c4cc(C)ccc4oc3nc1C)CC2=O	587491057	RIVPWWKAADZNHY-HHHXNRCGSA-N	443.499	5.497	5	1	IKBF	
CC[C@@H](C)COc1cc([N+](=O)[O-])c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587511337	OZSVTCVPNUYULK-QRQCRPRQSA-N	439.508	5.614	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cn2)cc1	587575632	JXNIGNGMGMWGGR-DHLKQENFSA-N	440.411	5.065	5	1	IKBF	
CCCOc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1Br	587048373	UQXSREMJDVZMBM-GQCTYLIASA-N	436.693	5.846	5	1	IKBF	
CCCCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-]	587744317	DDUFUAQRVLDSDK-MPBGBICISA-N	437.309	5.299	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587841824	BVQJFNZCIYTWQM-XTZNXHDOSA-N	425.323	5.232	5	1	IKBF	
CC1(C)CCC[C@@]2(C)Oc3c(O)cc4oc5c(=O)c6c(O)cc(O)cc6oc5c4c3C[C@@H]12	2356339923	BSQVPHTUBYDQRC-SSOJOUAXSA-N	436.460	5.329	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1	49799612	WHJFJSSLCKXVHU-HXUWFJFHSA-N	448.828	6.693	5	1	IKBF	
CCC(O)(CC)[C@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12	71319361	ZXLXOABKZXXTCY-LJAQVGFWSA-N	436.599	6.726	5	1	IKBF	
O=[N+]([O-])c1nccn1CCCCNc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1	73167184	QASXLSAPQFNYCB-UHFFFAOYSA-N	448.914	5.461	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(C)cc1)c1c2ccccc2cc2ccccc12	82156801	VMSPMSSHCIZRCW-SANMLTNESA-N	433.488	7.678	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)cc(F)c2[nH]1	587053956	HXVIMUOTPOCJEH-HNNXBMFYSA-N	425.247	5.044	5	1	IKBF	
C[N+](C)(C)CCO[P@](=O)(O)OCCCCC/C=C/C=C/C=C/C=C/c1ccccc1	28868813	RCGDOVVFVRSMHN-AMXQBDPISA-O	434.537	5.769	5	1	IKBF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587012183	PPJWLEBNBSMAIL-UHFFFAOYSA-N	429.299	5.256	5	1	IKBF	
OCC/N=c1\cc2n(-c3ccccc3)c3ccc(Cl)cc3nc-2cc1Nc1ccccc1	27644282	FASPZWOHBSPNRU-SGWCAAJKSA-N	440.934	5.420	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1C(=O)O	71319302	BYMBJFJNIHBIJQ-QGZVFWFLSA-N	442.792	5.323	5	1	IKBF	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1CO2	95588149	OTECGSPEVPPQEC-KKSFZXQISA-N	444.516	5.192	5	1	IKBF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2)c1	587050443	QMLDTUTZUXDROG-UHFFFAOYSA-N	434.886	6.459	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc([N+](=O)[O-])c1	587136742	LMTFWPNOVUSFGC-UHFFFAOYSA-N	449.445	6.349	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	587549487	QHECDSPCTPJHQL-PXNSSMCTSA-N	431.322	5.022	5	1	IKBF	
O=c1nc(N2CCOCC2)oc2ccc3cc(-c4cccc5c4oc4ccccc45)ccc3c12	1772592879	YBIINXSQMBQZFL-UHFFFAOYSA-N	448.478	5.744	5	1	IKBF	
COc1cccc(C(=O)c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c1	587931818	OJWRMLWRBVRXSB-UHFFFAOYSA-N	430.467	5.566	5	1	IKBF	
Nc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2F)c2ccsc2CCN1Cc1ccco1	962702637	FTWVABYUKBVOAT-DEOSSOPVSA-N	449.507	5.321	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1	96271047	CBQODTLCGVMLQR-UHFFFAOYSA-N	447.472	5.375	5	1	IKBF	
O=S(=O)(c1ncccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1)C(F)(F)F	587127399	SLRITWZFQARKDO-UHFFFAOYSA-N	427.407	5.225	5	1	IKBF	
CCCCN1CCc2c(c3cc(OC)c(OC)cc3c3c(OC)c(OC)c(OC)cc23)C1	95579347	ZTFBMBZRHGOXIF-UHFFFAOYSA-N	439.552	5.194	5	1	IKBF	
COc1c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc(Cl)c(C)c1[N+](=O)[O-]	586986206	PDTRIOZPIRGLGC-UHFFFAOYSA-N	446.846	5.697	5	1	IKBF	
Cc1ccc2c(ccc3nc([C@@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c32)n1	587054484	LEAZZGAUMNIUGR-IBGZPJMESA-N	437.887	5.108	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c1)CC2=O	587472445	QPVLAVZCDXOANE-HSZRJFAPSA-N	437.423	5.891	5	1	IKBF	
COc1ccc(-c2cccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2C)c(OC)c1	587928949	INPZJPGKNIRPQV-UHFFFAOYSA-N	446.510	6.319	5	1	IKBF	
O=[N+]([O-])c1ccccc1-n1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)nn1	1857775210	QGZCPVHBOPLVCP-UHFFFAOYSA-N	434.459	5.318	5	1	IKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3ccc(Cl)cc3Cl)c12	1911572616	AHDJFTYQFNKSKW-UHFFFAOYSA-N	431.278	6.950	5	1	IKBF	
O=[N+]([O-])c1ccc([C@H]2CC(c3cccc4ccccc34)=NN2c2ccccc2[N+](=O)[O-])cc1	103214474	MVTKNQUAVJUCHQ-RUZDIDTESA-N	438.443	6.012	5	1	IKBF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cccc([N+](=O)[O-])c2[nH]1	587085978	AHHFEBXRJMBKIK-KTKRTIGZSA-N	428.279	5.502	5	1	IKBF	
CCCCN[C@@H]1c2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)CN2CCC[C@H]12	103205355	LBCUMVZQBBHDTJ-KCWPFWIISA-N	434.580	5.428	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2cc1[N+](=O)[O-]	587072463	XWJJXWYVNAMOMP-UHFFFAOYSA-N	430.207	5.415	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](CC(=O)O)[C@@H](C[N+](=O)[O-])[C@@H]3C)c1	587363488	RTMNNPSDICQOCG-VHSSKADRSA-N	446.459	5.225	5	1	IKBF	
COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cccc([N+](=O)[O-])c12	587647614	KGYUYVKVPSYCDQ-UHFFFAOYSA-N	433.376	5.265	5	1	IKBF	
COc1ccc2c(=NCc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc3[nH]c2c1	1857576243	QSBRTCFLXGPXOC-UHFFFAOYSA-N	433.511	5.683	5	1	IKBF	
COc1cc2c(/C=C/CCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5	40431061	UIEFMZSBHIFDGJ-FNORWQNLSA-N	430.504	5.252	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12	169337914	UMJBBMYHYLHFNX-IFXJQAMLSA-N	442.308	6.884	5	1	IKBF	
O=[S@@](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C(c1ccccc1)c1ccccc1	586961957	ZPCFHEFCXBUCRY-XIFFEERXSA-N	446.575	6.908	5	1	IKBF	
Clc1cccc(-c2nc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cs2)c1Cl	587015405	OORXJLDYBVGEOK-UHFFFAOYSA-N	446.362	7.967	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)[nH]c2cc1[N+](=O)[O-]	587057835	VVHDPIZHTUJALR-UHFFFAOYSA-N	449.206	5.525	5	1	IKBF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1F	587143707	DWVXCUAPCKGQOI-UHFFFAOYSA-N	448.457	5.705	5	1	IKBF	
Fc1ccc(I)cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587181959	AEAUOTNAGKGBQO-UHFFFAOYSA-N	438.243	6.280	5	1	IKBF	
CC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1	1857591039	AAEYQOGRROZXHM-UHFFFAOYSA-N	432.436	5.537	5	1	IKBF	
CCCCCC[C@@H](O)CCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	85589622	QAIWREXEZLJMTC-PKTZIBPZSA-O	444.677	5.311	5	1	IKBF	endogenous,in-man
O=C(O)c1cc(-c2nc(-c3cc(F)cc(F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]	219596420	IGQOVOZZTMCSPZ-UHFFFAOYSA-N	438.411	6.029	5	1	IKBF	
O=[N+]([O-])c1cnc2[nH]c(-c3cc4ccccc4n3CCOc3ccccc3Cl)nc2c1	587064405	RWWSHVWPWDGTFO-UHFFFAOYSA-N	433.855	5.220	5	1	IKBF	
Fc1ccc(I)cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587183199	VQQJEVIRDGOENK-UHFFFAOYSA-N	440.219	5.070	5	1	IKBF	
C[C@]1(Cc2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327579	HAUKJTLQAPGWMK-JTHBVZDNSA-N	441.842	5.453	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587751971	PDVFKKRGKAYFEG-BIBXISHDSA-N	431.261	5.380	5	1	IKBF	
CC1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)NCCc4cc(-c5ccccc5)ccc43)c2)CC1	962660980	DNSQDBVZOYFSGB-MUUNZHRXSA-N	441.575	5.907	5	1	IKBF	
Cc1cc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1	587061613	OPADDVVBKDQZHP-UHFFFAOYSA-N	432.871	5.201	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OC[C@H](C)CC)cc1[N+](=O)[O-])CC2=O	587468726	CTZKDQIQOKCJIR-SPLOXXLWSA-N	443.496	5.393	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587745262	HDRGHLFXWAZQPD-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587747671	PFTSXOBZIWSDTH-YEJXKQKISA-N	444.304	5.219	5	1	IKBF	
CCCCn1c(=O)c2cccc(OC)c2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	71317224	KWIVMBACKDKFDU-UHFFFAOYSA-N	447.375	5.276	5	1	IKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccccc4Cl)cc-3oc2c1	72126907	GTSIWKKDDFNEIB-NFFVHWSESA-N	427.935	6.818	5	1	IKBF	
Cc1ccc2oc3cc(NCCCN(C)C)c4c(=O)c5ccccc5c(O)c4c3nc2c1	137575270	HSRIOGMPKPRTFO-UHFFFAOYSA-N	427.504	5.025	5	1	IKBF	
COc1ccccc1Nc1ccccc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587241039	OWVGKXAGSKHWSX-UHFFFAOYSA-N	439.269	5.653	5	1	IKBF	
Cc1[nH]c2cc(F)ccc2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O	587635741	MIIYFIMBRJLDCS-XZOQPEGZSA-N	444.418	5.074	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587715939	YUIORVJHHYMAPL-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
O=[N+]([O-])c1ccc2oc(C3=Nc4ccccc4S[C@@H](c4c[nH]c5ccccc45)C3)cc2c1	1857751450	MEERRGGPFPGFJR-RUZDIDTESA-N	439.496	7.180	5	1	IKBF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587042459	KDRYCUZBPVTZMZ-HXUWFJFHSA-N	429.932	6.178	5	1	IKBF	
COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccc(F)c(Cl)c12	587630938	FIXZTXDBKOQIHD-UHFFFAOYSA-N	440.814	6.149	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])N1	587744380	DUVWRLACRDQKAN-ZQWRNJAYSA-N	433.321	5.269	5	1	IKBF	
O=c1c2cc(Br)c3ccccc3c2oc(=S)n1-c1ccc([N+](=O)[O-])cc1	169324312	YYXVIOAHWOLXOW-UHFFFAOYSA-N	429.251	5.137	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@H]2CCc3ccccc3[C@@]23NCCc2nc4ccccn4c23)cc1Cl	962987431	LRMJRBSWLZKTIV-UQBPGWFLSA-N	444.922	5.015	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)c(Cl)cc12	169337761	NOGYTSMABUTSHH-SZNDQCEHSA-N	442.308	6.884	5	1	IKBF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857623743	PGRKJDDEUNIWAZ-BYCKDGFFSA-N	431.661	6.993	5	1	IKBF	
O[C@@H](C[C@@H]1CCCNC1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338550	AKLXWEDYLVQRPF-ZSEKCTLFSA-N	441.415	6.454	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587750516	ILMVSFHBSHPCQO-PRWKNARSSA-N	431.261	5.380	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2cncc([N+](=O)[O-])c2[nH]1	587962450	XPLUGSPKQOYDOO-XSCOUVMYSA-N	448.611	7.720	5	1	IKBF	
COc1ccc2c(c1)[C@@](C)(Cc1ccc(Br)cc1[N+](=O)[O-])N(C(C)C)CC2	962092085	OXNGVVAGLNJRFK-OAQYLSRUSA-N	433.346	5.090	5	1	IKBF	
Cc1cc2nc(-c3cc(Br)c(Br)n3C(C)C)[nH]c2cc1[N+](=O)[O-]	587005463	WVDVXNWFVTXKMZ-UHFFFAOYSA-N	442.111	5.354	5	1	IKBF	
Cc1ccc(-c2csc3ncnc(SCc4nc5cc([N+](=O)[O-])c(C)cc5[nH]4)c23)cc1	587038240	NRQWGWBPODSQRZ-UHFFFAOYSA-N	447.545	6.052	5	1	IKBF	
Cc1c2ccccc2c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc12	587604544	WTJPSRMLIFQXFR-LITSAYRRSA-N	432.475	6.710	5	1	IKBF	
COc1ccc([C@@H](c2ccccc2)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1	587932513	FUBINITWMAHCHT-GOSISDBHSA-N	438.281	5.422	5	1	IKBF	
Cc1c(C(=O)c2cccc3cc4ccccc4cc23)c2ccccc2n1CCN1CCOCC1	13742609	FKPPZBZDWCWDGC-UHFFFAOYSA-N	448.566	5.819	5	1	IKBF	
O=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1[N+](=O)[O-])c1c(F)cccc1Cl	13780359	DNLGCYZTLHCGGJ-OQLLNIDSSA-N	433.844	5.653	5	1	IKBF	
COc1ccc([C@H](c2ccc(OC[C@H]3CO3)cc2)c2cc3ccccc3c3ccccc23)cc1	28529707	LMJUEFYURLWRJX-SUYBVONHSA-N	446.546	6.959	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)cc2)cc1	587272467	UBFFFIICEAFUFY-UHFFFAOYSA-N	433.773	6.603	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1F	1857769862	JBAZNFHIDNQNMZ-UHFFFAOYSA-N	436.317	5.907	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1ccc([N+](=O)[O-])cc12	587574322	FCLRKNDZJPFJKB-ZEQKJWHPSA-N	437.407	5.186	5	1	IKBF	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(Sc3ccccc3)cc2[nH]1	587117575	KVWXDNNKIQUDPY-UHFFFAOYSA-N	433.415	5.194	5	1	IKBF	
Cc1cc2c(cc1F)[C@@H](c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1)NCC2	962303881	XWBYYTIUSMRLPH-QHCPKHFHSA-N	442.943	6.223	5	1	IKBF	
O=C(Nc1ccc(Oc2ncccc2[N+](=O)[O-])cc1C(=O)O)c1ccc(Cl)cc1Cl	12358152	LUAJITCMKXDEFM-UHFFFAOYSA-N	448.218	5.039	5	1	IKBF	
CCCCCOc1ccc2c3cc[n+]4nc(C)c(C)cc4c3n(C(=O)OC(C)(C)C)c2c1	26577290	GTDZXHILAWVIOJ-UHFFFAOYSA-N	434.560	5.897	5	1	IKBF	
CCOc1cc(/C=C\c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1OC(F)F	587131373	ZDJNSYLWPOJQQK-OWBHPGMISA-N	430.454	7.040	5	1	IKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328030	SISJCBZNVKUDTQ-JTHBVZDNSA-N	441.842	5.757	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587746106	JAAPCTLWDFBATN-XUSGNXJCSA-N	442.288	5.182	5	1	IKBF	
O=[N+]([O-])c1ccc(NC2=C(Cl)[C@]3(CCC2)c2c(F)cccc2C[C@@H]2CCCN23)cc1	963102092	KDKCXBLLPLUASF-MBSDFSHPSA-N	427.907	5.696	5	1	IKBF	
COC(=O)c1ccccc1[C@H]1CC(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccccc2S1	1857770452	GTXMFLSEBSQGNF-JOCHJYFZSA-N	448.500	5.152	5	1	IKBF	
COc1cccc2c1oc1c3c(cc4c1c2nn4CCN1CCCCC1)OC(C)(C)C=C3	26579113	ZZYAHEXXQYIPPR-UHFFFAOYSA-N	431.536	5.614	5	1	IKBF	
Cc1nc2c3ccccc3ccc2c2nc3c(ccc4ccccc43)c(-c3ccccc3N)c12	103299564	FSSOFLBJWMCXBP-UHFFFAOYSA-N	435.530	7.800	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c12	587162533	CTQSIETUJUNXHO-RAXLEYEMSA-N	444.285	6.023	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3)nc1-c1cccc([N+](=O)[O-])c1)O2	587388466	CDDLWVFYRVPYKZ-QHCPKHFHSA-N	440.459	5.045	5	1	IKBF	
CC(C)(C)OC(=O)N1CCC(C(=O)c2c(-c3ccccc3)[nH]c3cc([N+](=O)[O-])ccc23)CC1	587648334	CUGKSFSHMKYNOM-UHFFFAOYSA-N	449.507	5.573	5	1	IKBF	
COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc3cnc4ccccc4c23)cc1	1772580359	BHUZYUMLDHVWEI-UHFFFAOYSA-N	430.429	7.144	5	1	IKBF	
COCCc1ccc(OCc2ccc(-c3cc(F)c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1	1857649168	ZCYXVSQOROOTPP-UHFFFAOYSA-N	426.400	5.077	5	1	IKBF	
Brc1ccc(C=Cc2ccc3ccc4ccc(Br)cc4c3c2)cc1	2356747242	ADIWSIXCLUZBGI-UHFFFAOYSA-N	438.162	7.688	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(F)c(Br)c4[nH]3)c2)cc1	587271203	ALMVBLKWJNKHEL-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc([N+](=O)[O-])c(C)c1	587388375	AHGGYVYUMJEUGQ-XMMPIXPASA-N	448.475	5.088	5	1	IKBF	
COc1ccc(C2(c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)CC3(CCC3)C2)cc1	587935704	IOYXUOYIALXEGI-UHFFFAOYSA-N	442.313	5.492	5	1	IKBF	
COc1cc(NCCC[C@@H](C)Nc2ccnc3cc4ccccc4cc23)c2ncccc2c1	2069008	MDVIJALEQKTJLR-LJQANCHMSA-N	436.559	6.638	5	1	IKBF	
O=[N+]([O-])c1ccccc1[C@H]1N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21	13863906	ZDLSKZKPNCDHHD-ZJSXRUAMSA-N	435.487	5.443	5	1	IKBF	
O=[N+]([O-])c1ccc(/C=C/c2nccc3c4ccccc4n(CCCc4ccccc4)c23)cc1	40395221	VVLDVCDWMIUVBJ-SAPNQHFASA-N	433.511	6.901	5	1	IKBF	
CC(C)Cc1ccc([C@H](C)C(=O)OCCn2c3ccccc3c(=O)c3ccccc32)cc1	95597161	WJIXCIQBVXTYFE-FQEVSTJZSA-N	427.544	5.700	5	1	IKBF	
CCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN	103256873	JRMQORPNWIBERX-QHCPKHFHSA-N	426.004	5.231	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2c(Cl)cc(Cl)cc12	169337941	AUXYJIDOVVHYRY-FOIQADDNSA-N	442.308	6.884	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12	587073066	AOBROGBBMALXJN-OAHLLOKOSA-N	435.709	5.224	5	1	IKBF	
Cc1ccc2c3c(cc(-c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)nc13)-c1ccccc1C2=O	587099224	ZZFOWSSYWAMAII-UHFFFAOYSA-N	449.510	6.320	5	1	IKBF	
O=C1C[C@H](c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)Oc2c1ccc1c2CCCC1	587504943	OWQRMRKMHNRPRF-HSZRJFAPSA-N	437.423	5.491	5	1	IKBF	
O=C(O)c1cccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c([N+](=O)[O-])c2)c1	587512222	WEMSBOWQZBKQQU-DEOSSOPVSA-N	443.455	5.545	5	1	IKBF	
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(Cl)cc1	73197990	ZWWBCSYBOLNQBB-UHFFFAOYSA-N	425.857	5.249	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](CC(=O)O)[C@H](C[N+](=O)[O-])[C@H]3C)c1	587363486	RTMNNPSDICQOCG-JEBQAFNWSA-N	446.459	5.225	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)O2	587409082	GEOFCBSJGAXHAE-HXUWFJFHSA-N	440.908	5.997	5	1	IKBF	
COc1cc2[nH]c3cc(Oc4cccc(OC(F)(F)F)c4)ccc3c(=O)c2cc1Cl	1911581686	VKSAFAGGONZXFU-UHFFFAOYSA-N	435.785	6.034	5	1	IKBF	
CCCC[C@@H](CC)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1	13660889	RNUVUMIVCMHQOA-CYBMUJFWSA-N	438.509	6.168	5	3	IKBF	
CC(C)C[C@@H]1NC(=O)c2c1c1c3ccccc3n(CCCCN)c1c1[nH]c3ccccc3c21	95921002	FWZZUGGLUGKMPL-FQEVSTJZSA-N	438.575	5.999	5	1	IKBF	in-vitro
Cc1c(F)cccc1-c1cc(-c2nc3c(Br)ccnc3[nH]2)cc([N+](=O)[O-])c1	587136226	XLPUYFAIIATHGV-UHFFFAOYSA-N	427.233	5.410	5	1	IKBF	
CC(=O)Nc1ccc(OC(=S)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1	1857768947	XJSVVBHOZYRNHG-UHFFFAOYSA-N	439.518	5.480	5	1	IKBF	
CN(Cc1nc2c3ccccc3c3ccccc3c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	586928746	JHRLFZQREVHKCA-UHFFFAOYSA-N	435.936	5.343	5	1	IKBF	
Cc1c(Cl)cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c(O)c1[N+](=O)[O-]	586994379	YWKXQXFLJDFAND-UHFFFAOYSA-N	430.847	5.997	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3ccc(CCO)cc3[nH]2)ccc1Sc1nc2ccccc2s1	587039628	ZPLFDRFDXANMBH-UHFFFAOYSA-N	448.529	5.434	5	1	IKBF	
O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1	587272652	XGUGIWZRSZKQQN-UHFFFAOYSA-N	435.439	6.161	5	1	IKBF	
C[C@]1(c2ccc3ccc4ccccc4c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354076	MQFGAUNPTCOBBB-MFMCTBQISA-N	448.493	7.112	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1cccc3cc4ccccc4c2c13	587604116	REFOQVZWUPCBIV-SVEHJYQDSA-N	444.442	5.752	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587695274	QTKSMCIDYKYNMO-HYORBCNSSA-N	434.092	5.427	5	1	IKBF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3c4cccnc4c4ncccc4c3[nH]2)cs1	587020598	VYKINMWNKVTOQN-UHFFFAOYSA-N	432.509	5.054	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1	587779179	QOYPARHTUFYOMI-BSEYFRJRSA-N	435.340	6.222	5	1	IKBF	
Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)s1	103279975	RBDXMLYCZKSKHX-OKBRVIPFSA-N	440.673	5.978	5	1	IKBF	
O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)s1)c1cccc(F)c1	299830696	OTTDMJVWWDHYHS-UHFFFAOYSA-N	436.424	5.297	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(Sc5ccccc5)ccc4[nH]3)cc2)cc1	587272446	SOWJPHXIWJEPOO-UHFFFAOYSA-N	439.496	7.082	5	1	IKBF	
O=C1C[C@H](c2ccc(Oc3cccc(Cl)c3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587501749	QQIDOZNVRIRARP-XMMPIXPASA-N	449.890	6.626	5	1	IKBF	
CCCCCc1nc(-c2cnc(N3CCC(C)CC3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163712	ZTFKWJBKAMWPHP-UHFFFAOYSA-N	449.555	5.984	5	1	IKBF	
COc1ccccc1Nc1nnc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)s1	103203586	ZVQUAFUJWIHFID-UHFFFAOYSA-N	426.483	5.066	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587747668	PFTSXOBZIWSDTH-ASSNKEHSSA-N	444.304	5.219	5	1	IKBF	
CN(CCCCCNc1nc2ccccc2c2nc3ccccc3nc12)Cc1ccccc1	1772654484	KXASECKYFKIYLW-UHFFFAOYSA-N	435.575	6.045	5	1	IKBF	
COc1nc([N+](=O)[O-])cn1C[C@@H](OCc1ccc(F)cc1)c1ccc(Cl)cc1Cl	66098954	ZWFUGSCNILBQHB-QGZVFWFLSA-N	440.258	5.204	5	1	IKBF	
O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc2ccccc2c2nc3ccccc3n12	66252191	CUMHSSJCRDQAHQ-UHFFFAOYSA-N	432.266	6.116	5	1	IKBF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c21	587030460	DZXOOXHCMDCDBE-HNNXBMFYSA-N	435.556	6.618	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc([N+](=O)[O-])c1	587136344	YOJQZLQYIMCHFU-UHFFFAOYSA-N	427.338	5.574	5	1	IKBF	
C[C@]1(Cc2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327571	HAUKJTLQAPGWMK-FYYLOGMGSA-N	441.842	5.453	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587691057	BOQRJLYQMCUNKQ-GYKQLYQFSA-N	434.092	5.427	5	1	IKBF	
COc1ccc2[nH]c3c4c(c5cc(C(C)(C)C)ccc5c3c2c1)C(=O)N(c1ccccc1)C4=O	1629566	HTXJGLIHGZQHNL-UHFFFAOYSA-N	448.522	6.581	5	1	IKBF	
O=C(c1cc2ccccc2o1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	71319029	RXHWWLRJUKSWNI-OAQYLSRUSA-N	445.862	5.986	5	1	IKBF	
Cc1cnc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)o1	105198050	GUXWBIBGAUWBRB-QHERXFFYSA-N	433.512	5.498	5	1	IKBF	
Cc1ccc(-c2csc(-c3ccc(-c4ccccc4[N+](=O)[O-])c(C(=O)O)c3)n2)c(C)c1	205027156	PXPWQOCOBFJWLB-UHFFFAOYSA-N	430.485	6.367	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34	587604190	VASVCDPCBLSRLH-POURPWNDSA-N	442.470	6.993	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)cc1OC	587929492	VFMQAOHLTYNMDH-UHFFFAOYSA-N	430.507	7.221	5	1	IKBF	
COc1ccc(-n2cc(-c3ccccc3Sc3ccc([N+](=O)[O-])cc3)nn2)c(OC)c1	1857594152	XKPNGLFCMUDXRX-UHFFFAOYSA-N	434.477	5.011	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc([N+](=O)[O-])cc2O)C(C)(C)CCC1	28895923	QQVXAQAVLCWILE-HPWKXKAUSA-N	436.552	6.771	5	1	IKBF	
CC(=O)O[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1cc2c3ccccc3ccc2c2ccccc12	29318235	YPUKDNNTBVXIAL-VSGBNLITSA-N	431.491	6.166	5	1	IKBF	
O=[N+]([O-])c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccsc3)c(O)nc2cc1Cl	29414566	ZCBBUROLDROJNR-ZDUSSCGKSA-N	433.917	5.142	5	1	IKBF	
C[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccc([N+](=O)[O-])cc1	198390915	YIZXDBJRSMOKCY-OAHLLOKOSA-N	435.430	5.367	5	1	IKBF	
O=C(Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	45195827	JHPKILURIHKBMR-UHFFFAOYSA-N	431.231	5.373	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2c(Cl)c(Cl)ccc2c2cc(C(F)(F)F)ccc12	169337892	QQXDSERIDGKBMY-RBZFPXEDSA-N	442.308	6.884	5	1	IKBF	
Nc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)sc2cc(Br)ccc12	587031262	MQEAEHNTGFEXDF-UHFFFAOYSA-N	446.333	5.886	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	587549488	QHECDSPCTPJHQL-XLIONFOSSA-N	431.322	5.022	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-c1cccc([N+](=O)[O-])c1	587579056	YCSIRIHYVUZKLA-OZXSUGGESA-N	439.423	5.670	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587848405	OGIAQQKATQAESA-PRWKNARSSA-N	447.329	5.849	5	1	IKBF	
COc1ccc(Oc2ccc([C@H]3c4cc(OC)ccc4CCN3C(C)C)cc2[N+](=O)[O-])cc1	962088225	FLNMCQCPSMIREX-SANMLTNESA-N	448.519	5.760	5	1	IKBF	
O=[N+]([O-])c1cc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2cc1Cl	587165955	IVENHJZVYVLATF-UHFFFAOYSA-N	427.848	5.231	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4ncc(Br)c(Cl)c4[nH]3)cc2)cc1	587271883	KNVVBIZZCQYJIP-UHFFFAOYSA-N	445.660	5.741	5	1	IKBF	
C[C@@]1(c2cc3ccccc3c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602602	KDRGPVBTIKZIDT-WNJJXGMVSA-N	432.475	6.576	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCOc1c([N+](=O)[O-])cc(Br)cc12	963241882	OHWXSHXNTMZWSB-SZNDQCEHSA-N	431.330	5.040	5	1	IKBF	
CC(C)[C@@H](C)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2480198	QSDWSCQOZBCWKF-GFCCVEGCSA-N	431.851	5.484	5	1	IKBF	
Cc1ccc(-c2csc3ncnc(SCc4nc5cccc([N+](=O)[O-])c5[nH]4)c23)cc1	587037539	GDARFVKWFBSUOP-UHFFFAOYSA-N	433.518	5.744	5	1	IKBF	
Cc1cc2nc(-c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)[nH]c2cc1Br	587264308	FXVRSUPAWVTMDP-UHFFFAOYSA-N	440.301	5.071	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587715883	XZXMNTPHVZLNEW-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ccc4ccccc4c3c2)N1	587816027	SLZUTWDBTGXTCW-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
CC1(C)CC=C[C@]2(C)Oc3c(O)cc4oc5c(=O)c6c(O)cc(O)cc6oc5c4c3C[C@H]12	43017814	WYRBYPPKPYWQQK-NSYGIPOTSA-N	434.444	5.105	5	1	IKBF	biogenic
Cc1c2ccccc2c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc12	587823363	PDZTWMMZMPVMQT-SXBQZSJRSA-N	434.352	6.827	5	1	IKBF	
FC(F)(F)Oc1cccc(CSCc2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587122896	NWFRICOHTPQYQX-UHFFFAOYSA-N	438.474	7.201	5	1	IKBF	
CCCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-]	587575056	HUVKKXHFWMPATF-XUZZJYLKSA-N	435.432	5.182	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587702339	YNVXECYZTKMGNX-MLCYQJTMSA-N	427.701	5.142	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587711453	KNAOCYFYNRBHOC-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587714542	VVPRIHMMTPPMSX-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
C(=C\c1nc2cc3nc4ccccc4nc3cc2[nH]1)\c1ccc(OCc2ccccc2)cc1	587785247	ZNFJPGPGANBWJM-QINSGFPZSA-N	428.495	6.409	5	1	IKBF	
O=C(Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)c1cc2cc([N+](=O)[O-])ccc2[nH]1	653871606	KXBOYXOLBQUJQP-UHFFFAOYSA-N	439.830	5.700	5	1	IKBF	
CCN(CC)CCOc1nc2c3cc4c(cc3ccc2c2cc(OC)c(OC)cc12)OCO4	1857634541	NWGWLKZJSMGBJL-UHFFFAOYSA-N	448.519	5.008	5	1	IKBF	
O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C[N+](c3ccc(Br)cc3)=N2)cc1	5850174	YFJXAJWBPHBABX-UHFFFAOYSA-N	437.277	5.293	5	1	IKBF	
CC[C@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2ccc([N+](=O)[O-])cc2)n1	82149099	ZPRWADPUHMULBW-SFHVURJKSA-N	447.539	5.233	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Br)ncc3[nH]2)cc([N+](=O)[O-])c1	587136186	WTDNRJMUYRSVDI-UHFFFAOYSA-N	427.233	5.410	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587695275	QTKSMCIDYKYNMO-QZTNRIJFSA-N	434.092	5.427	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CSc2ccccc2[N+](=O)[O-])N1	587848562	XPZPQMURWGGEPC-VOJFVSQTSA-N	425.323	5.038	5	1	IKBF	
COc1ccccc1CNC(=O)c1c(C(C)(C)C)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	776243	LIIBLOGTJMWREK-UHFFFAOYSA-N	443.887	5.139	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2cc1Cl	587014727	XWTYAMROWBXOOJ-UHFFFAOYSA-N	425.684	6.222	5	1	IKBF	
c1ccc2nc3cc4[nH]c(-c5csc(Nc6cccc7ncccc67)n5)nc4cc3nc2c1	587017283	KFOAOWFCEDURQN-UHFFFAOYSA-N	445.511	6.075	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(C)cc([N+](=O)[O-])c3O)nc3c2oc2ccccc23)c1	587363545	TYFGBPRAVJNCBS-UHFFFAOYSA-N	426.428	6.246	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])c(Cl)cc1Cl	587543474	KNSFAXLLVIDVBS-XLIONFOSSA-N	432.215	5.310	5	1	IKBF	
O=[N+]([O-])c1cccc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c12	587784714	VEKAHYJAAPGJNR-UHFFFAOYSA-N	435.483	6.308	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587847938	MYGFJLRGSYYSNK-BIBXISHDSA-N	447.329	5.849	5	1	IKBF	
Cc1ccncc1[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccsc2CCN1Cc1cccn1C	962372718	JKFVBZBPMBEEJD-VWLOTQADSA-N	444.560	5.048	5	1	IKBF	
Cc1nc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C	105190590	DFEZYCAUYVWYFC-AACQNTANSA-N	447.539	5.806	5	1	IKBF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587068541	AWRLIMZZJXNHDO-DXPHVESMSA-N	436.726	6.797	5	1	IKBF	
CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627566	CSEAEQKVRUZWGQ-UHFFFAOYSA-N	446.303	5.957	5	1	IKBF	
CCCn1c(SCC)c2cc3cc4ccccc4cc3cc2c1-c1nc(F)nc(F)n1	1631752	PLLFXIMDGPVELV-UHFFFAOYSA-N	434.515	6.600	5	1	IKBF	
C[C@H]1C[C@@H](C)CN(c2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	82163683	UCUHQQUBYLUQPC-IYBDPMFKSA-N	445.548	5.811	5	1	IKBF	
Cc1cc(C(=O)N(C)C2CC[N+](C)(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1	205650703	RXLZQQCFSXANCE-UHFFFAOYSA-N	448.562	5.299	5	1	IKBF	
Cc1cc2c(Br)ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2o1	587003639	KVFKCEFWBYKTSA-UHFFFAOYSA-N	429.277	6.143	5	1	IKBF	
Fc1cccc(Cn2nnc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2Cl)c1	587161610	OXVGNKKXZOEXBL-UHFFFAOYSA-N	427.870	5.969	5	1	IKBF	
C[C@]1(CSc2nc3ccc([N+](=O)[O-])cc3s2)CC(=O)c2ccc3c(c2O1)CCCC3	587538777	RTTSSNGSOJJSGT-JOCHJYFZSA-N	440.546	5.600	5	1	IKBF	
O=C(c1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccccc2)c[nH]1)C(Cl)(Cl)Cl	587644524	YYVZKEOZBZVAES-UHFFFAOYSA-N	448.693	6.291	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587845635	FBMXZKXTSOKHPA-YBTHPKLGSA-N	447.329	5.849	5	1	IKBF	
Cc1c(C(=O)c2c3ccccc3cc3ccccc23)c2ccccc2n1CCN1CCOCC1	13742607	JMOBMHYQLPPCKP-UHFFFAOYSA-N	448.566	5.819	5	1	IKBF	
CNC(=O)c1c2c(c(C)c(C(C)=O)c1-c1ccc([N+](=O)[O-])cc1)Sc1ccccc1N2	40901495	QTLLRVNNYOZMKI-UHFFFAOYSA-N	433.489	5.341	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2	101151822	AWOHFPFOFIIQDJ-KOUNCHBCSA-N	444.393	5.362	5	1	IKBF	
O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)s1)c1ccccc1F	299834810	ZPEDESPWPNAOOD-UHFFFAOYSA-N	436.424	5.297	5	1	IKBF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587068544	AWRLIMZZJXNHDO-YGGSDNEFSA-N	436.726	6.797	5	1	IKBF	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587270340	VLMPDXXTFTXPSY-UHFFFAOYSA-N	444.335	5.776	5	1	IKBF	
COc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)C(F)(F)F)ccc1OC(F)F	587645590	YWHCMRMARWTECP-UHFFFAOYSA-N	430.285	5.098	5	1	IKBF	
CCC(=O)c1c(Nc2ccc(Cl)cc2Cl)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84604991	SZEIPVWWWLQQPZ-UHFFFAOYSA-N	440.670	6.145	5	1	IKBF	
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CCc1ccc([N+](=O)[O-])cc1	169314768	XTFOCLYIMIDDMD-PIVNMMCNSA-N	428.532	5.096	5	1	IKBF	
CCCCNC(=S)Nc1ccc2cc3ccc(NC(=S)NCCCC)cc3nc2c1	205016758	QGDLIYSDDJWIKQ-UHFFFAOYSA-N	439.654	5.561	5	1	IKBF	
C[C@]1(c2ccc3ccc4ccccc4c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603444	OQPRUYMWOGCXIV-LITSAYRRSA-N	432.475	6.576	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)o1	587748034	RXANNENIJFXQMI-LAJNKCICSA-N	445.288	5.688	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587827586	KYXIYEQWBLVESU-SHZVTRLKSA-N	446.319	5.869	5	1	IKBF	
COC(=O)[C@@H](Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	39242734	RRELKJRZTYGZOO-QHCPKHFHSA-N	435.476	5.978	5	1	IKBF	
O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1[C@H](c1ccc([N+](=O)[O-])o1)N2	104022095	GPZRRXQIGMLBBN-QHCPKHFHSA-N	429.432	5.654	5	1	IKBF	
O=[N+]([O-])c1cc(F)cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1	587160666	YZKQCERGBNZKGA-UHFFFAOYSA-N	442.244	5.619	5	1	IKBF	
COc1cccc(-c2cc(COc3ccccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587362702	KDEZNZVXPQTTMR-UHFFFAOYSA-N	426.428	6.144	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)Oc1ccc3c(c1)oc(=O)c1ccccc13)O2	587406324	BKLXJQWSZBYIQB-PVPMGCCUSA-N	429.472	5.028	5	1	IKBF	
COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1C)(c1cc([N+](=O)[O-])ccc1Cl)[C@@H](C2)C3=O	587422726	RQSKZPJGKVFDQO-CPJSRVTESA-N	449.890	5.565	5	1	IKBF	
O=C1C[C@@H](c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587504503	HLILZVHRYVCPRM-VWLOTQADSA-N	447.462	5.898	5	1	IKBF	
C[C@]1(c2ccc3ccc4ccccc4c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603442	OQPRUYMWOGCXIV-GGXMVOPNSA-N	432.475	6.576	5	1	IKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccccc2F)c(Br)c1	587646219	XLEKZMCPQKKJQV-UHFFFAOYSA-N	441.256	6.320	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587693135	DCFMMIVAHVWOFE-MGNBDDOMSA-N	427.701	5.142	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587831311	WXWQVTSHHYEDIS-CANCMXDXSA-N	446.319	5.869	5	1	IKBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c3ccccc3c3ccccc3c2[nH]1	587265130	NLCRVNWDNMFXDQ-ZDUSSCGKSA-N	427.420	5.859	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3cc4ccccc4cc3c2)N1	587816476	YRNLCESNDYYKMK-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2nc(NCC3CCCCC3)ncc2-c2nc3ccccc3s2)c1	82163525	FAYYNNYDBBIHJP-UHFFFAOYSA-N	445.548	6.321	5	1	IKBF	
Nc1ccc(-c2[nH]c3ccccc3c2-c2c3ccccc3n3c(=O)c4ccccc4[nH]c23)cc1	473085868	YSCAYNLOPSSLDM-UHFFFAOYSA-N	440.506	6.332	5	1	IKBF	
O=C(Nc1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc1)c1ccc(Br)cc1	586983358	BERLFOAXUWXZCT-UHFFFAOYSA-N	437.253	5.153	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2ccc3cccc4ccc1c2c34	587604189	VASVCDPCBLSRLH-OFSOJUDTSA-N	442.470	6.993	5	1	IKBF	
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@@H]1CCN(CC(C)C)CN1C3	72112362	BSQRQKNFYOVLIE-SFHVURJKSA-N	434.580	5.065	5	1	IKBF	
CCCCCc1nc(-c2cnc(NC3CCCCC3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174157	RAXZZDYUCYDWGP-UHFFFAOYSA-N	449.555	6.493	5	1	IKBF	
COc1c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc(Cl)cc1[N+](=O)[O-]	586993062	KIOFWFHLNJOMCN-UHFFFAOYSA-N	430.847	5.992	5	1	IKBF	
O=c1ccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cn1Cc1ccc(Cl)cc1Cl	587052626	ZABGLPQIGXJWPU-UHFFFAOYSA-N	449.681	5.308	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c12	587123733	GRGFCQZSSHYHDF-FPYGCLRLSA-N	444.232	6.016	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)CC2=O	587461027	IYAKGEDUQUFVCX-NRFANRHFSA-N	427.840	5.873	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3ccccc3c3ccccc23)N1	587815837	QMHADJMLAHOAGV-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
O=[N+]([O-])c1ccc(NCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F	1772650836	HRRVURUUFUARFH-UHFFFAOYSA-N	435.490	5.760	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(C)cc1)c1c2ccccc2cc2ccccc12	82156803	VMSPMSSHCIZRCW-AREMUKBSSA-N	433.488	7.678	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@@](Cc2ccccc2[N+](=O)[O-])(C2CC2)[C@@H]1c1ccc(F)cc1	587330912	CGAZRWXBTUMFMY-NOZRDPDXSA-N	433.435	5.190	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(OC)c(O)c([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1	587363902	WNYCBNPNHXFLCA-UHFFFAOYSA-N	442.427	5.946	5	1	IKBF	
O=C1C[C@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2Cl)Oc2c1ccc1c2CCCC1	587505976	MVOREYVUAQZXEM-VWLOTQADSA-N	433.891	6.036	5	1	IKBF	
CC(=O)O[C@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccn1	29309836	ABOHPIBGOKLHGX-RRPNLBNLSA-N	432.479	5.561	5	1	IKBF	
Cc1c(Br)cc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2c1C	587110076	RQOBAPMIBHWOFV-UHFFFAOYSA-N	428.208	5.460	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Br)c(O)c3[nH]2)cc([N+](=O)[O-])c1	587135979	UNTFLYSJKFEUGC-UHFFFAOYSA-N	442.244	5.721	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587747669	PFTSXOBZIWSDTH-LRTDBIEQSA-N	444.304	5.219	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1	587958781	HXGMOASUOALWBI-UUQHCRCUSA-N	447.623	8.325	5	1	IKBF	
O=[N+]([O-])c1ccc(NCCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F	1772652384	MPRWVAOYVLIFKI-UHFFFAOYSA-N	449.517	6.151	5	1	IKBF	
COc1ncccc1-c1ccc2ncc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1	1857535728	UCFQEJYUMVDPBV-UHFFFAOYSA-N	447.416	5.628	5	1	IKBF	
Cc1c(-c2nc3ccc(Br)c(C)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979470	CXOFYVCKRKQDQK-UHFFFAOYSA-N	425.080	5.280	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587747196	NAGLNBPANJGNCY-RCDICMHDSA-N	441.300	5.323	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cncc([N+](=O)[O-])c2[nH]1	587962445	XPLUGSPKQOYDOO-RCHUDCCISA-N	448.611	7.720	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12	15253995	ZHJQVNDLFGICFY-VCHYOVAHSA-N	448.559	6.807	5	1	IKBF	biogenic,in-vitro
CC1=NC(C)=C(C(=O)O)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC/C=C/c1ccccc1	28568008	ACGHEWAAABJPII-XSQVAPHASA-N	434.448	5.011	5	1	IKBF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	96914250	YVJXCQFJFFUDHW-QYHGRWQDSA-N	430.785	8.183	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587152484	OJZAVVVNZVJALS-GOSISDBHSA-N	441.260	5.574	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cccc(OCc5ccccc5)c4[nH]3)c2)cc1	587272455	TUMGTKQWFDNTAS-UHFFFAOYSA-N	437.455	6.509	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)O2	587408400	MOZGPKIQAGKFMO-CHAGWJKLSA-N	443.499	5.337	5	1	IKBF	
O=C1C[C@@H](c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587499274	IDKKKGPANZZCKL-DEOSSOPVSA-N	449.890	6.626	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587849530	ALEHQTPQTWWPCU-XTZNXHDOSA-N	448.317	5.244	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)N1	962938913	ANLJLNJRZGLHQS-UPCLLVRISA-N	447.922	6.536	5	1	IKBF	
CC(C)=CCCC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	2356693921	RBHZFZSVMMGEQW-NDEPHWFRSA-N	446.543	6.995	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337769	NZZKKFQUDUMUCW-KKSFZXQISA-N	441.415	6.596	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587823613	QHHKWOOQFLDEOX-RMKBEBRYSA-N	444.347	7.109	5	1	IKBF	
CC(=O)Nc1cc(NC(C)=O)c(C=Cc2ccccc2)c([N+](=O)[O-])c1C=Cc1ccccc1	2356844126	MLSRZXQOUBZKLY-UHFFFAOYSA-N	441.487	5.852	5	1	IKBF	
Cc1ccc(C(=O)c2cn(Cc3c[nH]cn3)cc2-c2c3ccccc3cc3ccccc23)cc1	26737320	UNDZMOLOMGDQES-UHFFFAOYSA-N	441.534	6.772	5	1	IKBF	
O=c1c2cc(NS(=O)(=O)c3ccccc3)ccc2ccc2ncc(-c3ccccc3)cc12	72109091	QPITZSXYUYNGGX-UHFFFAOYSA-N	438.508	5.216	5	1	IKBF	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)cc1	84691016	HKZKLXUDMJXMKU-UHFFFAOYSA-N	436.942	5.009	5	1	IKBF	
O=C1C[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)CN1Cc1ccc(F)cc1F	587148355	IIXYPFSVDCKWJO-MRXNPFEDSA-N	427.454	5.664	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587746497	KEIAQOJQIWTJFC-PRWKNARSSA-N	431.261	5.380	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc3ccccn3c2[C@H]2NCCc3cc(-c4ccccc4)ccc32)cc1	962664324	GCIPQGQXBSYKHG-MHZLTWQESA-N	446.510	5.812	5	1	IKBF	
O=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1	84710551	CHEWMXQNBKULAB-UHFFFAOYSA-N	436.920	6.306	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1cccc2ccc3cccc(Br)c3c12	169337256	VFVHAYHTJSUSLX-JOCHJYFZSA-N	428.414	6.691	5	1	IKBF	
COc1cccc(-c2cc([C@H](C)Cc3ccccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587363184	QYOIKNATYXLZSF-QGZVFWFLSA-N	438.483	6.911	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)Nc1ccccc1[N+](=O)[O-]	587859717	KXZMORZLEHRIFV-UHFFFAOYSA-N	437.308	5.409	5	1	IKBF	
S=C1NC(=S)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1	29336077	UWISPSRDNAPYMR-IYBDPMFKSA-N	425.538	5.678	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2cc1F	586997871	FNFNBNWKVSNTND-UHFFFAOYSA-N	442.244	5.619	5	1	IKBF	
Ic1cccc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587183890	KUEHDYBTLZVKNE-CMDGGOBGSA-N	448.267	5.434	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	587575969	LPKWIMCHOWPFCE-XUZZJYLKSA-N	429.384	5.263	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1cccc([N+](=O)[O-])c1	587576497	OVQOCMUQILXJIC-OZXSUGGESA-N	439.423	5.206	5	1	IKBF	
O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@H]2c1ccccc1	96929725	JIVFJOAWORQNFX-QFIPXVFZSA-N	427.435	5.289	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12	587049014	KIDIJBJVPKRFMF-BDAKNGLRSA-N	427.085	5.812	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ccc([N+](=O)[O-])c1Cl	587541955	GWORUALAEZFNNW-OXJNMPFZSA-N	432.215	5.310	5	1	IKBF	
Fc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1cn(-c2cccc(Cl)c2)nn1	98083162	MTZCIWKOWLMMQP-UHFFFAOYSA-N	428.858	5.159	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)O2	587408407	MOZGPKIQAGKFMO-RKOGDMNLSA-N	443.499	5.337	5	1	IKBF	
CSc1nc([N+](=O)[O-])cn1C[C@H](OCc1ccc(Cl)cc1)c1ccc(F)cc1F	66097983	LGLRFLGSLQBCMU-KRWDZBQOSA-N	439.871	5.403	5	1	IKBF	
CC(C)c1cc2c(cc1[N+](=O)[O-])[C@@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3)[C@@H]1CC2=O	299833703	IEWYATBWHCBTHP-DOEKTCAHSA-N	448.563	5.799	5	1	IKBF	
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2cccc(F)c2)c(Br)c1	587645715	IMWCIRVBQHPMHI-UHFFFAOYSA-N	441.256	6.320	5	1	IKBF	
Cc1nc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163534	DFEZYCAUYVWYFC-SNLNFDIBSA-N	447.539	5.806	5	1	IKBF	
C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587053158	BTWOHESDRTWZOZ-NSHDSACASA-N	445.262	6.105	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c(Cl)cc12	587078436	QUXFPIOZXBWCLY-LBPRGKRZSA-N	441.871	5.632	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(Br)cc(Cl)c4[nH]3)c2)cc1	587273382	SHJWJCYZQUIKGZ-UHFFFAOYSA-N	444.672	6.346	5	1	IKBF	
C[C@]1(c2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331943	QFCGOUOAHJAWDV-RBBKRZOGSA-N	427.815	5.367	5	1	IKBF	
c1ccc(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)cc1	66104254	JTFMFLAIQXJSOT-UHFFFAOYSA-N	439.562	7.551	5	1	IKBF	
C[C@@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128210	HMEXOMAWQJCBGO-QMMMGPOBSA-N	448.811	5.994	5	1	IKBF	
CCCOc1cc2nc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)[nH]c2cc1Br	587269077	KECMLLQCFYPWNV-UHFFFAOYSA-N	445.317	5.290	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2=O	587469822	GKKQRFBKICDAFA-VWLOTQADSA-N	433.460	5.926	5	1	IKBF	
CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2ccc([C@H](C)CC)cc12	587639584	ADPVAKZCPVSTIC-LLVKDONJSA-N	435.307	6.740	5	1	IKBF	
CCOc1ccccc1-c1cccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1	587780221	OZKOELUQZHTPTB-UHFFFAOYSA-N	438.281	5.966	5	1	IKBF	
CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1	14959466	PEBYNXCOJDHJFC-QFIPXVFZSA-N	428.576	5.523	5	1	IKBF	
CC[C@@H](C)Nc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1	82159878	YYHLHFLLHNKIER-GOSISDBHSA-N	447.539	5.313	5	1	IKBF	
CC[C@H](C)Nc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174681	RTUKAJLCZPENCK-HNNXBMFYSA-N	429.480	5.893	5	1	IKBF	
Cc1c(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979369	BGYJBOBNDAYAAQ-UHFFFAOYSA-N	438.281	5.788	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587746377	JRFPHOFGNMEVAU-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587830534	UZKDJKMIOJEHAF-ZJWNCGCPSA-N	446.319	5.869	5	1	IKBF	
O=c1cc(COc2ccc(I)cc2)c2ccc3ccccc3c2o1	103264164	LNCBVVFHWCKSDU-UHFFFAOYSA-N	428.225	5.130	5	1	IKBF	
S=C(NCCCNc1nc2ccccc2c2[nH]c3ccccc3c12)Nc1ccccc1	169348172	YBRWJJDBWHWTNJ-UHFFFAOYSA-N	425.561	5.658	5	1	IKBF	
O=[N+]([O-])c1cc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2cc1[N+](=O)[O-]	587040830	RPGPUQJPBVYARO-UHFFFAOYSA-N	433.449	5.225	5	1	IKBF	
O=C(c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)n1nc2cc1Oc1ccc(F)cc1-2	587875508	PQBYWTJAWVWFDH-UHFFFAOYSA-N	431.379	4.971	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(/C=C\c3ccc(-c4ccc(Br)cc4)o3)nc2cc1F	586998586	MZCPBMNBPHZNSF-VURMDHGXSA-N	428.217	5.803	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587711782	MGTIZPFMEWHXMD-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
C[C@@]1(c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2ccsc2CCN1Cc1cccnc1	962998760	VTHLUXHVVYVRLP-HXUWFJFHSA-N	449.454	5.272	5	1	IKBF	
CCN(CC)CCN=c1[nH]c(C=Cc2ccc(Cl)cc2)nc2cc3ccccc3cc12	1857595331	MSOORHLGOVMZQM-UHFFFAOYSA-N	430.983	5.782	5	1	IKBF	
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)N(Cc1ccccc1)C3=O	1858283	LNZSHMAGXSVBIS-UHFFFAOYSA-N	443.506	5.773	5	1	IKBF	
Nc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1	103143220	DGYDHUGVEOPYAR-UHFFFAOYSA-N	427.913	5.462	5	1	IKBF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	586914372	DIMXOQLJSCAZAL-UHFFFAOYSA-N	432.439	5.428	5	1	IKBF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587013978	FKBRTVSISBAWCI-UHFFFAOYSA-N	425.944	7.622	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1cccc([N+](=O)[O-])c1	587576488	OVQOCMUQILXJIC-BVAGGSTKSA-N	439.423	5.206	5	1	IKBF	
CC[C@@]1(CSc2ccccc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609306	UYTDGWTYDLCRNV-REWPJTCUSA-N	437.473	5.203	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587748458	UTULBZXBULLFJK-YBTHPKLGSA-N	431.261	5.380	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cc(F)cc(F)c3[nH]2)ccc1Sc1nc2ccccc2s1	587037369	IHQDXDBAEXRRRM-UHFFFAOYSA-N	440.456	6.177	5	1	IKBF	
CSc1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c1	587117284	BNQREXKUOCNRNJ-UHFFFAOYSA-N	433.415	5.124	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2cccc([N+](=O)[O-])c2)n1	587576773	PQPAINJYERJJHY-DHLKQENFSA-N	440.411	5.065	5	1	IKBF	
Nc1ccccc1C=Cc1cc(C=Cc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1[N+](=O)[O-]	2356815244	OGUAQALKBNIQJC-UHFFFAOYSA-N	432.392	5.334	5	1	IKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])ccc2SCc2ccccc2)Oc2c1ccc1c2CCCC1	587530619	CRDXLCGOQDYZLQ-XMMPIXPASA-N	445.540	6.472	5	1	IKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccccc2C)c(Br)c1	587644169	OQSHNTCQUZRTCR-UHFFFAOYSA-N	437.293	6.490	5	1	IKBF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)c1	587931110	FURBQGRHMVTMHS-UHFFFAOYSA-N	440.253	5.282	5	1	IKBF	
O=C(c1ccccc1)N(c1ccccc1)c1c2ccccc2c(=O)n2c1[nH]c1ccccc12	1857651919	AFUFKRNJVOKTHS-UHFFFAOYSA-N	429.479	5.913	5	1	IKBF	
COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c(O)c1OC)C=CC(C)(C)O4	14719091	OHICVUNKVUAVKU-UHFFFAOYSA-N	438.476	5.068	5	1	IKBF	biogenic
CCOP(=O)(OCC)[C@@H](Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	17259196	WVDHHQRUEMRVLK-QGZVFWFLSA-N	443.234	5.734	5	1	IKBF	
O=C(c1c(Nc2ccc(Cl)cc2F)nc2c(Cl)ccc([N+](=O)[O-])c2c1O)C1CC1	84602239	APUXDSSQCFCKGK-UHFFFAOYSA-N	436.226	5.631	5	1	IKBF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cc2F)c1	587143526	HEYGETJMLXTESL-UHFFFAOYSA-N	441.802	5.304	5	1	IKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c(F)c1	587145547	YRRKOPAKQFQFIY-UHFFFAOYSA-N	425.803	5.604	5	1	IKBF	
CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)nn23)cc1	42890208	FDCOKIVIGWDBSX-UHFFFAOYSA-N	449.517	5.334	5	1	IKBF	
Fc1cccc2c1nc(OCC1CCN(CC(F)(F)C(F)(F)F)CC1)c1ccccc12	103248575	BIOIBTPQQITMJY-UHFFFAOYSA-N	442.403	5.816	5	1	IKBF	
CCCCn1cc(C(=O)O)c(=O)c2c3nc(-c4ccccc4)c(-c4ccccc4)nc3ccc21	169308507	FCYVQVSCSOBPNB-UHFFFAOYSA-N	449.510	5.777	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)c2)c1	587270291	LLRGHVNVFOIAKP-UHFFFAOYSA-N	435.312	5.249	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccc([N+](=O)[O-])cc4)c4ccccc14)[C@@H](C2)C3=O	587431869	HXQSTGSVOHXVLY-UQBPGWFLSA-N	426.428	5.036	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1)CC2=O	587493966	VBPGSQQXRVUVMD-HSZRJFAPSA-N	449.528	6.419	5	1	IKBF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(Br)cc1[N+](=O)[O-]	587860741	AKNMNYGSYWWMEC-UHFFFAOYSA-N	442.191	5.237	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12	963241895	OLASBYVMFMUOFE-PPHZAIPVSA-N	425.532	6.285	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3ccc(Cl)cc3[nH]2)ccc1Sc1nc2ccccc2s1	587034016	BOWUUEHSCOTGRI-UHFFFAOYSA-N	438.921	6.552	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(C)c1[N+](=O)[O-]	587268277	ZSFKGJGSOXRMQR-UHFFFAOYSA-N	449.474	5.096	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1	71317779	GDKOFKJUJMLARI-KRWDZBQOSA-N	443.780	5.533	5	1	IKBF	
O=c1c2ccccc2[nH]c2c(-c3c(-c4cccs4)[nH]c4ccccc34)c3ccccc3n12	473083976	PWYDTQJPYDLTRY-UHFFFAOYSA-N	431.520	6.811	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573038	ASXDBQVKVIGNBC-DHLKQENFSA-N	442.427	5.102	5	1	IKBF	
Cc1c2ccccc2c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc12	587824108	ULLHBSRFPAAMDK-HWRSSNJWSA-N	434.352	6.827	5	1	IKBF	
O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc([N+](=O)[O-])c1	653849894	NKVCNMDWKSGQGX-UHFFFAOYSA-N	427.225	5.152	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@H]2CCc3ccccc3[C@]23NCCc2nc4ccccn4c23)cc1Cl	962987428	LRMJRBSWLZKTIV-DFBJGRDBSA-N	444.922	5.015	5	1	IKBF	
Cn1cccc1CN1CCc2sccc2[C@]12C=C(Nc1ccc([N+](=O)[O-])cc1)CCC2	962398999	PFMAUHMWNPVXPE-DEOSSOPVSA-N	434.565	5.428	5	1	IKBF	
O=[N+]([O-])c1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cnnc2)cc1-c1ccccc1	1857604013	JOKQUVNRABTQPU-UHFFFAOYSA-N	439.397	5.342	5	1	IKBF	
COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c(O)c1OC)C=CC(C)(C)C4	95486190	IJJMPDHQCMXXQA-UHFFFAOYSA-N	436.504	5.479	5	1	IKBF	biogenic,in-vitro
COc1cc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Br	586977019	LUSJNFHYZAFUQW-ACCUITESSA-N	429.317	6.811	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1	587610345	FMZBKDWXCLJRSB-XUZZJYLKSA-N	445.452	5.732	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587823606	QHHKWOOQFLDEOX-IYJVBRSBSA-N	444.347	7.109	5	1	IKBF	
Nc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2F)c2ccsc2CCN1Cc1ccco1	962702638	FTWVABYUKBVOAT-XMMPIXPASA-N	449.507	5.321	5	1	IKBF	
COc1ccc2[nH]cc(C(c3ccccc3[N+](=O)[O-])c3c[nH]c4ccc(OC)cc34)c2c1	1772627948	UINWKJWSTHHBDH-UHFFFAOYSA-N	427.460	5.755	5	1	IKBF	
Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587011780	NJBUMOWUCYDVKB-UHFFFAOYSA-N	429.299	5.256	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	587575970	LPKWIMCHOWPFCE-ZJSXRUAMSA-N	429.384	5.263	5	1	IKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2NC)N1	962949349	LRCINEAVSFWRHD-WXTAPIANSA-N	426.520	5.334	5	1	IKBF	
O=[N+]([O-])c1cccc2c1NC[C@@H]1C2=NN(c2ccccc2)[C@H]1c1ccc(Br)cc1	1772653943	KVNCKAZRIIEPHD-GCJKJVERSA-N	449.308	5.365	5	1	IKBF	
CC(C)=CCC[C@]1(C)C=Cc2c(c(CC=C(C)C)c3oc4c(O)cccc4c(=O)c3c2O)O1	139490255	AMYKFWVMWWIKSB-MUUNZHRXSA-N	446.543	6.777	5	1	IKBF	
COc1cc2c(oc(=O)c3c4oc([Si](C)(C)C)cc4cc(OC)c23)c2cccc(O)c12	195502668	HOKXZLCKQQDJSW-UHFFFAOYSA-N	434.520	5.114	5	1	IKBF	
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1	587056732	UEKYOURYAGVYFY-LLVKDONJSA-N	445.262	6.105	5	1	IKBF	
O=C(Nc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1)c1ccc(F)cc1	587163585	MSNXFBWEVRYNJA-UHFFFAOYSA-N	431.470	6.928	5	1	IKBF	
O=C1C[C@@](c2ccccc2)(c2cc([N+](=O)[O-])cn3ccnc23)Oc2c1ccc1c2CCCC1	587510279	ABONMMGDSGKZMJ-AREMUKBSSA-N	439.471	5.030	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587715193	WXPZDSMRTIQCRJ-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc(C)cc21	84670327	SOSJAEHGNQEDSZ-MZKRTTBSSA-N	435.564	7.486	5	1	IKBF	
O=c1cc(COc2ccccc2I)c2c(ccc3ccccc32)o1	103264187	FVNPATDDNSJAIR-UHFFFAOYSA-N	428.225	5.130	5	1	IKBF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1	587051705	UBINUQMJYJVETK-UHFFFAOYSA-N	437.681	5.149	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(F)cc1)[C@@H](C2)C3=O	587429481	VAFFTAZMFFQHAY-FDDCHVKYSA-N	437.448	5.382	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)s1	587615712	XOCBUKUEUPCTTE-ZJSXRUAMSA-N	445.452	5.732	5	1	IKBF	
CCC[C@H](CC1(c2nc3cncc([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781630	LYWGABGMOJQJJK-GOSISDBHSA-N	436.512	5.228	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587849012	YNOJQHOVRJLTAW-MGNBDDOMSA-N	425.323	5.232	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)N1	962963566	ZGAWCJDMAUFYKW-UQBPGWFLSA-N	443.572	6.382	5	1	IKBF	
COCCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174144	VPPBLKLWHLSGHQ-UHFFFAOYSA-N	447.520	5.291	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586968278	BJXQYIJPVHEFEO-UHFFFAOYSA-N	445.850	6.438	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CSc2ccccc2[N+](=O)[O-])N1	587844127	KNHFZCBVWGOQDZ-ADLMAVQZSA-N	425.323	5.038	5	1	IKBF	
Cc1ccc2[nH]c3ccccc3c(=Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2c1	653768437	KTHWDYXVQLXNIP-UHFFFAOYSA-N	439.540	5.663	5	1	IKBF	
CC1(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21	587341008	IOFXFAKAKXAICQ-DHLKQENFSA-N	433.435	5.375	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587846445	HNIFXMDAMHMVFK-GIPWTMENSA-N	447.329	5.849	5	1	IKBF	
FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587095442	YYTXBQWLKYNSNM-UHFFFAOYSA-N	430.351	7.574	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ccc([N+](=O)[O-])c1Cl	587541957	GWORUALAEZFNNW-UZLBHIALSA-N	432.215	5.310	5	1	IKBF	
COC(=O)Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cccc([N+](=O)[O-])c1	587628515	UONDKKKLQBTMBT-UHFFFAOYSA-N	446.303	5.496	5	1	IKBF	
O=[N+]([O-])c1ccc2c(-c3ccc4ccccc4n3)c(-c3ccc(C(F)(F)F)cc3)[nH]c2c1	587646370	QHMHLMBBPVUQIP-UHFFFAOYSA-N	433.389	6.977	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c3ccccc3cc3ccccc23)N1	587815906	RBZJCEMGWBTGNT-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ccc4ccccc4c3c2)N1	587816029	SLZUTWDBTGXTCW-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
CC(C)=CCCC(C)=CCn1c2ccccc2nc2c(C(=O)O)c3oc(=O)c(C)c3cc21	2356341033	DRTHRWYJKFGBCU-UHFFFAOYSA-N	430.504	5.995	5	1	IKBF	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586941864	XNMDALQZENKBKX-CCEZHUSRSA-N	427.529	5.268	5	1	IKBF	
CC1(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2O1	587345250	YYWFAHOCBYOXHS-RDGATRHJSA-N	449.434	5.255	5	1	IKBF	
O=C(Nc1ccccc1)Nc1ccc(N=c2c3ccccc3[nH]c3ccc(Cl)cc23)cc1	653715998	LBOPRXXFTOYTIV-UHFFFAOYSA-N	438.918	6.851	5	1	IKBF	
Cc1cccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCCN2)c1	29417558	BSNKXMNDTWQYRN-MRXNPFEDSA-N	441.915	5.388	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2	101152005	AIECXAGTKDCJRA-WKCHPHFGSA-N	444.393	5.362	5	1	IKBF	
COCCOc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1[N+](=O)[O-]	587266011	TWSJRDWJFNORSJ-UHFFFAOYSA-N	446.488	5.440	5	1	IKBF	
O=C(Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)c1cccc([N+](=O)[O-])c1	587513437	SLGZSTXQLCUZTK-DEOSSOPVSA-N	443.455	5.399	5	1	IKBF	
O=C(O)c1cccc(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1	1911575603	PXNPNNHGZXPCPF-UHFFFAOYSA-N	449.315	6.363	5	1	IKBF	
C[C@]1(c2ccc3c(ccc4ccccc43)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962626557	BULNFIPPHVONRY-XZWHSSHBSA-N	446.550	5.903	5	1	IKBF	
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	72108494	OGBITBQPCUFYIP-DHZHZOJOSA-N	445.866	5.587	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)cc1	587271754	HYIOEVPQQWKCHU-UHFFFAOYSA-N	433.427	6.027	5	1	IKBF	
CCCCCCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	1857592888	BQEBKTPJMVENGP-UHFFFAOYSA-N	441.513	5.634	5	1	IKBF	
O=[N+]([O-])c1ccc2oc(C3=Nc4ccccc4S[C@H](c4c[nH]c5ccccc45)C3)cc2c1	1857751451	MEERRGGPFPGFJR-VWLOTQADSA-N	439.496	7.180	5	1	IKBF	
NC(=O)c1ccccc1NCc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	1911585538	CLUNGRVVMBTNHH-UHFFFAOYSA-N	448.331	5.764	5	1	IKBF	
Cc1cccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	49803126	IZDODIODWAEILT-OAQYLSRUSA-N	428.410	6.348	5	1	IKBF	
O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1coc2cc([N+](=O)[O-])ccc12	587280472	YALFPBUVCQZKLX-UHFFFAOYSA-N	435.745	5.430	5	1	IKBF	
Cc1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1	587577102	QYDCBGKUKJFKSV-DHLKQENFSA-N	442.427	5.102	5	1	IKBF	
COc1ccc([C@H](c2ccccc2)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1	587932520	FUBINITWMAHCHT-SFHVURJKSA-N	438.281	5.422	5	1	IKBF	
Cc1ccc(Nc2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(c2ccc(C)cc2)C3=O)cc1	103215724	OKHGSLDFOKCPTE-UHFFFAOYSA-N	437.455	5.909	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587150290	BXEBSXDJCSGBAW-KRWDZBQOSA-N	441.260	5.574	5	1	IKBF	
COc1cc(F)ccc1-c1cccc(Cc2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587159582	SOYUQGACAKZXDP-UHFFFAOYSA-N	434.474	6.065	5	1	IKBF	
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc(C)cc2)c(Br)c1	587644227	QUFZXWVQOQVGJU-UHFFFAOYSA-N	437.293	6.490	5	1	IKBF	
COc1cc2[nH]c3ccc(Nc4cccc(OC(F)(F)F)c4)cc3c(=O)c2cc1Cl	1911574753	XQIVINWQITZYPK-UHFFFAOYSA-N	434.801	5.986	5	1	IKBF	
CCCc1cc(=O)oc2c3c(c4c(c12)O[C@@H](c1ccccc1[N+](=O)[O-])C=C4)O[C@@H](C)CC3=O	29133026	NAMSTCATXGNCBK-ORAYPTAESA-N	447.443	5.154	5	1	IKBF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587073817	LSHLESDYJFKIIQ-UHFFFAOYSA-N	442.700	6.529	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587753402	VQQVNLYJKLIVPT-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
O=[N+]([O-])c1cccc(NCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1	199359367	ATERCHGUEQRKBA-UHFFFAOYSA-N	445.563	5.045	5	3	IKBF	
CCCC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2ccc(Cl)cc2)CC1	38218492	ZCJVRXDPCAAPEZ-UHFFFAOYSA-N	432.987	5.741	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1c[nH]c2ccccc12	71317812	IHJSFAFYQPUSNZ-IBGZPJMESA-N	437.820	6.106	5	1	IKBF	
COc1ccc(Oc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2[N+](=O)[O-])cc1	587511581	QLZUEENLYLORJS-RUZDIDTESA-N	445.471	5.981	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587857050	ZHFNZLGUSWYISZ-YPMLDQLKSA-N	448.317	5.244	5	1	IKBF	
O=[N+]([O-])c1ccc(NC2=C(Cl)[C@]3(CCC2)c2c(F)cccc2C[C@H]2CCCN23)cc1	963102087	KDKCXBLLPLUASF-JPYJTQIMSA-N	427.907	5.696	5	1	IKBF	
O=[N+]([O-])c1ccc(SCc2ccccc2)c([C@@H]2c3c(F)cccc3C[C@H]3CCCN23)c1	963099796	PRGUENMFWFIHBD-KBMIEXCESA-N	434.536	6.136	5	1	IKBF	
CC1(C)CCC[C@]2(C)Oc3c(O)cc4oc5c(=O)c6c(O)cc(O)cc6oc5c4c3C[C@H]12	1772656458	BSQVPHTUBYDQRC-NSYGIPOTSA-N	436.460	5.329	5	1	IKBF	
Clc1ccc(Cl)c(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)o2)c1	587050217	FZRFLOIDNCRMIL-UHFFFAOYSA-N	429.306	8.103	5	1	IKBF	
FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587095379	WECUVPHCVFUBDR-UHFFFAOYSA-N	432.327	6.364	5	1	IKBF	
O=C1C[C@H](c2c(-c3cccc([N+](=O)[O-])c3)nc3ccccn23)Oc2c1ccc1c2CCCC1	587512123	LILBVKLCGSHOQR-JOCHJYFZSA-N	439.471	5.495	5	1	IKBF	
CC(/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C=C/C=C(C)/C=C/C(=O)O	936070143	NYWCITDWPAZNBU-FMKNELHBSA-N	426.597	5.827	5	1	IKBF	in-vitro
O=C(O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2[C@H](C[N+](=O)[O-])c2cccs2)cc1	1857548195	JHPPUVPEWBEKEU-MRXNPFEDSA-N	426.881	5.657	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587830527	UZKDJKMIOJEHAF-SHZVTRLKSA-N	446.319	5.869	5	1	IKBF	
CC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(COc2ccccc2C(F)(F)F)cc1	1857620997	OFGDHKLTVDKUSN-UHFFFAOYSA-N	448.397	5.451	5	1	IKBF	
CCC1(CC)CC(CC)(CC)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2O1	1857765540	YWEHIHPOIHEWJF-UHFFFAOYSA-N	441.597	6.803	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(N3CCCCC3)ncc2-c2ncc(-c3ccccc3)s2)cc1	82174533	QLLICSRCNWBQOE-UHFFFAOYSA-N	443.532	5.833	5	1	IKBF	
C[C@@H]1C[C@@H](C)CN(c2ncc(-c3nc4ccccc4s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1	82174617	ZPGLNPLXIFBHMD-HZPDHXFCSA-N	445.548	5.811	5	1	IKBF	
C[N+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2	101644935	PJSJQZZEIMTJHQ-UXXLAEJSSA-N	438.635	6.274	5	1	IKBF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)C[C@H]2CCCC[C@H]21	587026265	KMWOPEPIKRIZTF-XVSDVWIESA-N	444.944	5.261	5	1	IKBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(OCc3ccccc3)cc2[nH]1	587264480	GFGCNIZRZOWWJS-AWEZNQCLSA-N	433.424	5.131	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)o1	587264541	HWZZTCKSUKTFDJ-UHFFFAOYSA-N	429.186	5.069	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc([N+](=O)[O-])cc3CC2)[C@@H]1c1ccc(F)cc1	587343182	RYZDUXWPXNBVLD-NOZRDPDXSA-N	433.435	5.116	5	1	IKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)Oc2c1ccc1c2CCCC1	587507376	MLJMZIMENRCTKM-HSZRJFAPSA-N	449.503	6.470	5	1	IKBF	
O=C1C[C@H](c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)Oc2c1ccc1c2CCCC1	587510532	BBDFNEIPTPTIPM-RUZDIDTESA-N	429.472	5.759	5	1	IKBF	
COc1cc(Cc2[nH]c3ccc(F)c(Cl)c3c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O	587630754	CGFXGKNNCONWEV-UHFFFAOYSA-N	440.858	6.149	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3ccccc3c3ccccc23)N1	587813122	AWARWLRZVZMFOM-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
O=C(Nc1ccccc1)Nc1ccc(N=c2c3ccccc3[nH]c3cc([N+](=O)[O-])ccc23)cc1	653716020	TYWIWZYOEHEDDB-UHFFFAOYSA-N	449.470	6.106	5	1	IKBF	
CC(=O)O[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1cc2c3ccccc3ccc2c2ccccc12	29318240	YPUKDNNTBVXIAL-IZLXSDGUSA-N	431.491	6.166	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cc([N+](=O)[O-])cnc2[nH]1	587959682	NCZDXRDBSLTULS-UUQHCRCUSA-N	448.611	7.720	5	1	IKBF	
COc1ccc(Oc2ccc([C@@H]3NCCc4c(OC)ccc(Cl)c43)cc2[N+](=O)[O-])cc1	963256554	DQKNLRVNXRQOSH-QHCPKHFHSA-N	440.883	5.293	5	1	IKBF	
CCC1(CC)CC(CC)(CC)c2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2O1	1857652395	SLBTZJGBCVTXPC-UHFFFAOYSA-N	425.529	6.638	5	1	IKBF	
CC1=NC(C)=C(C(=O)O)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC/C=C/c1ccccc1	28568007	ACGHEWAAABJPII-MWNHXOQESA-N	434.448	5.011	5	1	IKBF	
NC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	114958709	CWKHNPMMSWLLQW-UHFFFAOYSA-N	446.432	6.355	5	1	IKBF	
Cc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c(Cl)c2)cc1F	587147126	HSNWOQMRTCGWDK-UHFFFAOYSA-N	426.791	5.814	5	1	IKBF	
CCc1cccc2c(C(=O)c3coc4cc([N+](=O)[O-])ccc34)cc(-c3ccc(C)cc3)nc12	587280030	YSQCPMKDGLYDJS-UHFFFAOYSA-N	436.467	6.658	5	1	IKBF	
CC1(C)CN[C@@](c2ccc(Cl)cc2)(c2ccc([N+](=O)[O-])cc2)c2cc3c(cc21)OCO3	963391482	UTOYNZXOTGTYBS-DEOSSOPVSA-N	436.895	5.150	5	1	IKBF	
CCCCc1oc2ccccc2c1C(=O)c1cc(F)c(OCCC[N+](C)(C)C)c(F)c1	1857537235	NDEJBVXPJIEIAT-UHFFFAOYSA-N	430.515	5.760	5	1	IKBF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	1857623744	PGRKJDDEUNIWAZ-MIADBXEWSA-N	431.661	6.993	5	1	IKBF	
Cc1ccc2[nH]c3ccccc3c(=Nc3cccc(-c4nc5cccc(C(N)=O)c5[nH]4)c3)c2c1	1857746451	JCQHNDHIUDJMEZ-UHFFFAOYSA-N	443.510	5.504	5	1	IKBF	
Cc1cc2[nH]c(C(C)(C)c3csc(-c4c(Cl)cccc4Cl)n3)nc2cc1[N+](=O)[O-]	587019281	WRGDNOPSZSNAHZ-UHFFFAOYSA-N	447.347	6.536	5	1	IKBF	
COc1cc2c(cc1[N+](=O)[O-])[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342438	NLRDLGABPSCOSM-ZCYQVOJMSA-N	449.434	5.039	5	1	IKBF	
COc1ccc2c(c1)c1c(c3nc4ccccc4c(=O)n32)Sc2cccc(OC)c2N1	1857748424	VFAMPHZISCPQMG-UHFFFAOYSA-N	427.485	5.226	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])ccc1SCc1ccco1)CC2=O	587494579	YGUKJALOCNKFES-NRFANRHFSA-N	439.489	5.845	5	1	IKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CO	2356587270	FNAJVVMDXCOSFY-MUUNZHRXSA-N	434.664	7.486	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1F	587139315	HICSPEUFBYHSBY-UHFFFAOYSA-N	438.562	5.712	5	1	IKBF	
Ic1cccc(/C=C\c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587183824	IXQORWYCOGGAIH-SEYXRHQNSA-N	446.291	6.644	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c(C)c1[N+](=O)[O-]	587266870	BSDCEPASKXZMFC-UHFFFAOYSA-N	449.820	5.672	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2-c2ccccc2)c1	587623516	UQBJIVZYVQVQKU-UHFFFAOYSA-N	433.265	6.049	5	1	IKBF	
Fc1ccc(-c2cn3c(Cc4nc5c6ccccc6c6ccccc6c5[nH]4)csc3n2)cc1	587165986	KCCNCUAKRZSACP-UHFFFAOYSA-N	448.526	6.975	5	1	IKBF	
Cc1nc2ccc(Br)cc2c(Cl)c1Cc1c(C)[nH]c2cccc([N+](=O)[O-])c12	587643939	KXTLFBFTRUASMA-UHFFFAOYSA-N	444.716	6.248	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3ccccc3c3ccccc23)N1	587813120	AWARWLRZVZMFOM-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
COc1cc(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c([N+](=O)[O-])cc1OC	587098929	UUASUHHLONBHNK-UHFFFAOYSA-N	440.455	5.271	5	1	IKBF	
Cc1ccc2[nH]c3ccccc3c(=Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1	1857630760	OVOOGEWYBGFIML-UHFFFAOYSA-N	443.510	5.504	5	1	IKBF	
COC(=O)c1cccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1	1857773878	TXQPKTFDOFBYBG-QFIPXVFZSA-N	448.500	5.152	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4c(Cl)c(Br)cnc4[nH]3)c2)c1	587270422	OMPUWSJLPNSPGL-UHFFFAOYSA-N	430.649	5.011	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(SCc3ccco3)c([N+](=O)[O-])c1)CC2=O	587489222	BOPWVRRQTZOKAE-OAQYLSRUSA-N	439.489	5.845	5	1	IKBF	
O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccc(C(F)(F)F)cc1	1857617771	FGVBWSPZDYNUMM-UHFFFAOYSA-N	436.386	5.112	5	1	IKBF	
CC(C)CCNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2483265	OFYIRUTUHIXVOU-UHFFFAOYSA-N	431.851	5.485	5	1	IKBF	
COc1cc2cc(C(=O)CCC3CC[N+](C)(C[C@@H]4CCCCO4)CC3)sc2cc1OC	13818050	TWZAUOZTEOEZPS-FRQRHGNXSA-N	446.633	5.307	5	1	IKBF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccccc1[N+](=O)[O-]	73160402	IZZKSSRACIGCOZ-UHFFFAOYSA-N	437.399	5.419	5	1	IKBF	
O=[N+]([O-])c1cc([C@@]2(c3ccccc3)NCCc3cccc(-c4ccccc4)c32)c2nccn2c1	962665854	QYZKOSSOINWBDH-MUUNZHRXSA-N	446.510	5.347	5	1	IKBF	
O=C(c1c2ccccc2cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12	13742608	RRQVNTVMFGBTOJ-UHFFFAOYSA-N	434.539	5.511	5	1	IKBF	
CSc1nc([N+](=O)[O-])cn1C[C@@H](OCc1ccc(Cl)cc1)c1ccc(F)cc1F	66097986	LGLRFLGSLQBCMU-QGZVFWFLSA-N	439.871	5.403	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c12	587015410	CNPPCTWCGZOHLK-UHFFFAOYSA-N	435.690	5.678	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc12	587074152	RFKGQTPGKYTNRD-UHFFFAOYSA-N	429.661	5.616	5	1	IKBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(SC(F)(F)F)cc2[nH]1	587264982	KVGOGVNSAOWWPT-QMMMGPOBSA-N	427.364	5.164	5	1	IKBF	
O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])c1coc2ccc(Cl)cc12	587279065	VBSCSIBZVUCTCW-UHFFFAOYSA-N	425.872	5.347	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587695273	QTKSMCIDYKYNMO-GYKQLYQFSA-N	434.092	5.427	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3cc4ccccc4cc3c2)N1	587815402	MGJJAEKTPHVFAC-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCN(C)C)c3c2)cc1	1857758563	DANBJCRIRZOVQQ-CMDGGOBGSA-N	439.584	6.958	5	1	IKBF	
NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12	40877244	USEYHLQNPJUBPK-SDNWHVSQSA-N	430.983	6.538	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174903	AEEGHUBRNIMHFW-UHFFFAOYSA-N	445.548	5.701	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2Br)cc1	299834444	XYIXYZVGOFGBPA-UHFFFAOYSA-N	449.717	5.373	5	1	IKBF	
Cc1c(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980255	UPXRODLPEWNEJA-UHFFFAOYSA-N	434.599	5.881	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C\c2c3ccccc3cc3ccccc23)N1	587818774	JJLXMZSAGWCMOY-YYQGPTGYSA-N	446.363	7.183	5	1	IKBF	
COc1ccc(C(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1	1772597660	ZWYOHJJILLOOAZ-UHFFFAOYSA-N	442.431	5.654	5	1	IKBF	
COc1cncc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12	587037336	HPHYFGXQIGAMPL-UHFFFAOYSA-N	435.490	5.303	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)cc([N+](=O)[O-])c1	587135517	FNMGCTIWUDCYJP-UHFFFAOYSA-N	431.345	6.151	5	1	IKBF	
C[C@]1(c2ccc3c(ccc4ccccc43)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603925	SKCHJGCLXZXSCV-LITSAYRRSA-N	432.475	6.576	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587749554	ZIHCMYCRVSKIBX-RCDICMHDSA-N	441.300	5.323	5	1	IKBF	
CC(C)(C)c1ccc(-c2cc(O)n(-c3cccc(Br)c3[N+](=O)[O-])c2O)cc1	587937743	XKEPEAIESGKFQS-UHFFFAOYSA-N	431.286	5.524	5	1	IKBF	
Cc1cccc(C)c1[C@H]1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21	45302555	YVEMDDOMFADDOG-MRXNPFEDSA-N	449.532	5.093	5	1	IKBF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587072037	OSOAVAUYMHWROX-DPECCEGWSA-N	447.278	6.052	5	1	IKBF	
O=[N+]([O-])c1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1Cl	587109692	JAKBQIKVYCUZFW-UHFFFAOYSA-N	437.727	5.947	5	1	IKBF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587241670	GVGJAXAWMUYXQZ-UHFFFAOYSA-N	427.464	5.379	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747191	MZYCPGLJNYINIO-ODXCJYRJSA-N	442.288	5.182	5	1	IKBF	
COc1cc2cc(-c3nc4cc(C)ccc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	1857641865	GEIKTOFJLUDDMK-UHFFFAOYSA-N	428.488	5.879	5	1	IKBF	
NCCCCNCCCCCNCCCCCNCc1c2ccccc2cc2ccccc12	13522195	YRGJPXMRYQQWRU-UHFFFAOYSA-N	448.699	5.341	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2cc(C(F)(F)F)ccc2c2cc(C(F)(F)F)ccc12	169338886	INMDIDPVTVVAFO-HRAATJIYSA-N	441.415	6.596	5	1	IKBF	
CN(C)CCCNc1c2ccccc2nc2c1oc1ccc(OCC3CCN(C)CC3)cc12	199391556	ZXPRLUXJTHUVDC-UHFFFAOYSA-N	446.595	5.218	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc([N+](=O)[O-])c1	587137311	ZBCUQAFPNFVHII-UHFFFAOYSA-N	447.469	7.559	5	1	IKBF	
Cc1ccc(-n2cccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1	587744382	DXJSVLWLMBOHLL-LRTDBIEQSA-N	444.304	5.219	5	1	IKBF	
COc1cccc(OCc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)c1	587781182	FBLGPVDPBMJZDU-UHFFFAOYSA-N	430.507	7.124	5	1	IKBF	
C(=Cc1ccc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c2c1)c1ccccc1	2356812925	CBAHLCAIBAMLQE-UHFFFAOYSA-N	430.550	9.623	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)c(F)cc2[nH]1	587055936	RLATUNOBCLGAMG-INIZCTEOSA-N	425.247	5.044	5	1	IKBF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587242369	UHZVZTRKUFEJQB-UHFFFAOYSA-N	427.464	5.379	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)cc1	587272200	PQUMTFZNCYLXKO-UHFFFAOYSA-N	431.451	7.237	5	1	IKBF	
COc1cccc(-c2c(C)c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)nc3c2oc2ccccc23)c1	587362707	KNPSLWHQLKOWIO-UHFFFAOYSA-N	449.466	7.022	5	1	IKBF	
COc1cc2c3c(c1)O[C@](c1ccc(C)c(C)c1)(c1cc([N+](=O)[O-])ccc1Cl)[C@@H](C2)C3=O	587424263	YNMUHMKCRAIHRK-NBGIEHNGSA-N	449.890	5.565	5	1	IKBF	
NC(=O)c1cccc(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1	1911571944	GEMJXWOPEISPTF-UHFFFAOYSA-N	448.331	5.764	5	1	IKBF	
O=C(O)c1ccccc1NCc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	1911581955	RFODAGQLCRZZIN-UHFFFAOYSA-N	449.315	6.363	5	1	IKBF	
C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccsc5)cc4c32)ccc1C	209010135	FJNULDLUBJRUJN-UHFFFAOYSA-N	437.524	5.700	5	1	IKBF	
Cc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3I)nc2cc1[N+](=O)[O-]	587178636	HKNSNQJGQZBTJE-UHFFFAOYSA-N	447.154	5.070	5	1	IKBF	
Cc1c(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cccc1[N+](=O)[O-]	587261179	XLYVQPMEEDMBCG-UHFFFAOYSA-N	440.381	5.718	5	1	IKBF	
CC[C@H](C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1	587956461	RJSXTKDYFCMHRY-LBPRGKRZSA-N	428.444	5.358	5	1	IKBF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	963634564	KMEXKMGOFWWFRL-VERVWZFWSA-N	428.872	5.149	5	1	IKBF	
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3F)(CC1)CC2	45505764	JDDFKENHOPMMMY-UHFFFAOYSA-N	446.586	5.279	5	1	IKBF	
Clc1ccc(-c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)ccc2Cl)cc1	587047296	FIEUIXZPXYPQHL-UHFFFAOYSA-N	441.321	7.300	5	1	IKBF	
C[C@@H](c1nc2cccc([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	587199343	BVWOTWVUAPMPDW-HNNXBMFYSA-N	442.475	5.413	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CCc2ccc([N+](=O)[O-])cc2C3)c1	587363936	XHPILNYDGZYFKU-UHFFFAOYSA-N	436.467	6.254	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)O2	587408402	MOZGPKIQAGKFMO-JWIGPWBQSA-N	443.499	5.337	5	1	IKBF	
C[C@]1(c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2ccsc2CCN1Cc1cccnc1	962998758	VTHLUXHVVYVRLP-FQEVSTJZSA-N	449.454	5.272	5	1	IKBF	
O=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1	84654949	ZONATBMJYVOZDG-KJYTXNCISA-N	445.607	6.065	5	1	IKBF	
Clc1cc(Cl)cc(-c2cncc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)c1	587071731	PTDNXGCUDVMHIB-UHFFFAOYSA-N	440.333	7.905	5	1	IKBF	
O=c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587173215	TVTIPZSSLPRBGE-UHFFFAOYSA-N	439.425	5.254	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc3c(=O)c4cc(C)ccc4oc3nc1C)CC2=O	587491061	RIVPWWKAADZNHY-MHZLTWQESA-N	443.499	5.497	5	1	IKBF	
C[C@H](CC(=O)O)[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510233	XTHWTINEQJUEEE-JCQPUDPBSA-N	443.883	5.099	5	1	IKBF	
CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)cc21	71330490	DYNARMMXGGPAJN-UHFFFAOYSA-N	431.376	5.575	5	1	IKBF	
O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1[C@@H](c1ccc([N+](=O)[O-])o1)N2	104022101	GPZRRXQIGMLBBN-HSZRJFAPSA-N	429.432	5.654	5	1	IKBF	
C[C@@]1(c2ccc3ccc4ccccc4c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603447	OQPRUYMWOGCXIV-UHSQPCAPSA-N	432.475	6.576	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c3ccccc3cc3ccccc23)N1	587814690	ICDBKQVWRDZEEI-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
CC(C)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2482166	BXEDLPHRHBBBMK-UHFFFAOYSA-N	434.279	5.609	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2cc(Cl)cc(Cl)c2c2cc(C(F)(F)F)ccc12	169337909	KZIVJPCSSXZPBN-FOIQADDNSA-N	442.308	6.884	5	1	IKBF	
Cc1onc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1COc1ccccc1Cl	587063169	GTBKZMDVYYPTPS-UHFFFAOYSA-N	441.878	5.855	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(Cl)cc(I)c3)[nH]c2cc1Cl	587182370	IUYKPVQYHLJOGA-UHFFFAOYSA-N	434.020	5.050	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587714538	VVPRIHMMTPPMSX-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587849249	RRJQVOAIOJUNOO-BIBXISHDSA-N	447.329	5.849	5	1	IKBF	
COc1cc2cc(-c3ccc(C[N+](C)(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC	36287021	OZPRPMGGGNQZCR-UHFFFAOYSA-N	430.524	5.254	5	1	IKBF	
O=C(c1cc2ccccc2o1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1	71319448	OEXBNRRLEMEOIV-NRFANRHFSA-N	429.407	5.472	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2	101152043	BPJPUWVKKKMZBI-SFTDATJTSA-N	444.393	5.362	5	1	IKBF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cc([N+](=O)[O-])c(Br)cc1C3	587102449	SZHAXZAMTJNPCL-UHFFFAOYSA-N	443.256	5.688	5	1	IKBF	
Cc1c(CSc2ccccc2[N+](=O)[O-])nc2c(C)ccc3c2c1-c1ccccc1C3=O	587103025	VBBGHEXLMIJXRA-UHFFFAOYSA-N	426.497	6.264	5	1	IKBF	
O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279245	FHZJBPFPFCNXOY-UHFFFAOYSA-N	447.446	6.470	5	1	IKBF	
O=[N+]([O-])c1ccc2c(-c3nc4ccccc4[nH]3)c(-c3ccc(Br)cc3)[nH]c2c1	587643120	BEEWAOLYYSFASM-UHFFFAOYSA-N	433.265	6.049	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	587575295	IUFTZXAMUQCBLH-QPPBQGQZSA-N	429.384	5.263	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1	587962534	YIUMVGOHPBXIOY-WWMAXSSBSA-N	447.623	8.325	5	1	IKBF	
CCCCCc1nc(-c2cnc(N(C)CC(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174253	VKUXRYVULLBNQM-UHFFFAOYSA-N	437.544	5.840	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc([N+](=O)[O-])c1	587137051	QMUSGLNAYDQFHE-UHFFFAOYSA-N	449.445	6.349	5	1	IKBF	
Cc1cc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587144332	IPILZSPSNYHEOF-UHFFFAOYSA-N	425.803	5.604	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccnc1-c1cccc([N+](=O)[O-])c1	587575014	HPZUPLFLPVXTGK-PXDATVDWSA-N	440.411	5.065	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587693783	OHRNCMPHMCYKCP-YPMLDQLKSA-N	427.701	5.338	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587711451	KNAOCYFYNRBHOC-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
O=[N+]([O-])c1ccc(SCc2ccccc2)c([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963099786	PRGUENMFWFIHBD-DFBJGRDBSA-N	434.536	6.136	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccccc3F)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174668	BWIFUGCTROIPKQ-UHFFFAOYSA-N	433.443	5.117	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(Br)c(F)c(F)c2[nH]1	587110203	VZNSMXFMPLHPJK-UHFFFAOYSA-N	436.134	5.121	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c(-c3ccc([N+](=O)[O-])cc3)nc3sccn13)CC2=O	587502058	ZXSPUUZCJIWWBK-LJQANCHMSA-N	449.488	5.336	5	1	IKBF	
C[C@@H]1CCCC[C@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174214	GIYYXONWVBDWPV-DNVCBOLYSA-N	445.548	6.319	5	1	IKBF	
COc1cc(/C=C\c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Br	586977020	LUSJNFHYZAFUQW-QBFSEMIESA-N	429.317	6.811	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587745376	HEUVAIMIESCUAG-QKVFXAPYSA-N	442.288	5.182	5	1	IKBF	
COc1ccc2c(c1)[C@](C)(c1cc(F)c(Br)cc1[N+](=O)[O-])N(C(C)C)CC2	962092111	MJFWEXQSXNBMLN-HXUWFJFHSA-N	437.309	5.035	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587697756	UFSJDSXCQXEREA-HYORBCNSSA-N	434.092	5.427	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587753401	VQQVNLYJKLIVPT-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
C[C@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128837	ROOULNDRDDKNFE-MRVPVSSYSA-N	448.811	5.994	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc([N+](=O)[O-])c1	587135751	NRZJUZXCRXDJSE-UHFFFAOYSA-N	431.402	5.577	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1csc(-c2cccc([N+](=O)[O-])c2)n1	587609487	CPLRSKWSDIOUGC-KNQAVFIVSA-N	446.440	5.127	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587824427	WOGSZSCPAZTOQE-DLUDVSRJSA-N	448.335	6.331	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587849014	YNOJQHOVRJLTAW-XTZNXHDOSA-N	425.323	5.232	5	1	IKBF	
CS(=O)(=O)Nc1ccc(-c2csc(-c3c4ccccc4cc4ccccc34)n2)cc1	587924275	PMCFOJKFVZFYNC-UHFFFAOYSA-N	430.554	6.155	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	587574705	GSWWSSFDZUXXGB-BVAGGSTKSA-N	439.423	5.670	5	1	IKBF	
Cc1ccccc1C(=O)Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)s1	299832083	RIXRRACTKHCABL-UHFFFAOYSA-N	432.461	5.466	5	1	IKBF	
C[C@]1(c2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331938	QFCGOUOAHJAWDV-IFMALSPDSA-N	427.815	5.367	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587745299	HEUVAIMIESCUAG-LAJNKCICSA-N	442.288	5.182	5	1	IKBF	
O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc([N+](=O)[O-])c1	1857577071	NTLDYFNBSCZOGM-UHFFFAOYSA-N	439.497	5.559	5	1	IKBF	
COc1ccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1	49802558	JOCQGPAPUMPYTP-OAQYLSRUSA-N	444.409	6.048	5	1	IKBF	
COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3c(C(=O)O)cccc23)cc([N+](=O)[O-])c1O	587637490	DRVSTRKLDCCXCA-UHFFFAOYSA-N	432.432	5.055	5	1	IKBF	
COC(=O)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1	1857771705	UBKMKNGBMOPGPU-QFIPXVFZSA-N	448.500	5.152	5	1	IKBF	
CC(=O)Nc1ccccc1C=Cc1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	2356812887	BRLMFGFQBBPJDD-UHFFFAOYSA-N	429.432	5.802	5	1	IKBF	
O=C(Cn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc21)c1cccc([N+](=O)[O-])c1	28817727	AUSXXVQLCILDNQ-UHFFFAOYSA-N	432.185	5.239	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(O)c(OC)c1	71330985	LPMLTULZBVYPJK-GOSISDBHSA-N	444.808	5.339	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c12	587136493	JFJKOSAMKKNBDV-UHFFFAOYSA-N	449.461	5.456	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587715196	WXPZDSMRTIQCRJ-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12CCOc1c([N+](=O)[O-])cc(Br)cc12	963241880	OHWXSHXNTMZWSB-QKKBWIMNSA-N	431.330	5.040	5	1	IKBF	
CC1CCN(c2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1	82163713	YSHIEEPMMWVMEQ-UHFFFAOYSA-N	431.521	5.565	5	1	IKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	586879293	GXMZCPSEJDNUQQ-UHFFFAOYSA-N	430.467	6.000	5	1	IKBF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc([N+](=O)[O-])c(Cl)cc3[nH]1)N2	587031191	MEVNFCUMHBVINQ-ISKYKNHCSA-N	449.945	5.251	5	1	IKBF	
COc1cccc(-c2cc(-c3ccc([N+](=O)[O-])cc3Cl)nc3c2oc2ccccc23)c1	587357659	JXAQOAAJMPJTHE-UHFFFAOYSA-N	430.847	6.885	5	1	IKBF	
COc1cccc(-c2cc(-c3cc4cc([N+](=O)[O-])ccc4o3)nc3c2oc2ccccc23)c1	587363560	UDZTXTNNCHXUBA-UHFFFAOYSA-N	436.423	6.978	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](Cc1ccccc1[N+](=O)[O-])(c1ccc(OC)cc1)CC2=O	587472508	IWLXQMMFWSBFAN-SANMLTNESA-N	447.487	5.365	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)c1	963107526	RVQZUPKGAUJMOV-HOYKHHGWSA-N	438.499	6.134	5	1	IKBF	
O=[N+]([O-])c1ccc(Cl)cc1[C@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963832302	NREZPZVLXFUFEX-HSZRJFAPSA-N	433.895	5.544	5	1	IKBF	
COc1ccc([C@@H](c2ccc(OC[C@@H]3CO3)cc2)c2cc3ccccc3c3ccccc23)cc1	28529701	LMJUEFYURLWRJX-NEEKEDPPSA-N	446.546	6.959	5	1	IKBF	
Cc1cc2[nH]c(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)nc2cc1[N+](=O)[O-]	587020493	BRPMWIKREIYEJB-UHFFFAOYSA-N	428.477	5.709	5	1	IKBF	
O=C1C[C@@H](c2ccc(SCc3ccco3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587530353	CDTBKBGSATWWBV-QFIPXVFZSA-N	435.501	6.065	5	1	IKBF	
Cc1ccc(-n2cccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1	587749469	YFXDJLNSFLCXFV-ASSNKEHSSA-N	444.304	5.219	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587850118	XFVPHNUVQVYYRS-GIPWTMENSA-N	447.329	5.849	5	1	IKBF	
CC(C)=CCCC(C)=CCc1c(O)ccc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	2356439785	CNBAVZUNTBITGY-UHFFFAOYSA-N	448.559	6.807	5	1	IKBF	
COC(=O)c1ccc(Oc2ccc3nc(/C=C\c4ccc(Cl)c([N+](=O)[O-])c4)[nH]c3c2)cc1	587048882	ZTUOJINDKBGZJH-JYOAFUTRSA-N	449.850	5.874	5	1	IKBF	
COc1cccc(-c2cc(Cc3ccc(OC)cc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587361888	BKDHDKFMJRVBEX-UHFFFAOYSA-N	440.455	6.164	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3cc4ccccc4cc3c2)N1	587816478	YRNLCESNDYYKMK-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
FC(F)(F)c1cc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cc(C(F)(F)F)c1	587110489	ZHWQMUKPQGUISK-UHFFFAOYSA-N	444.378	7.498	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c12	587163501	KFLGZOJAMFVZGZ-ZSOIEALJSA-N	444.285	6.023	5	1	IKBF	
O=C1C[C@@](CCCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)Oc2c1ccc1c2CCCC1	587512216	MASOGTYXQOKISJ-NDEPHWFRSA-N	441.527	6.357	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587747638	PCAFUCOMCYLVNS-ASSNKEHSSA-N	444.304	5.219	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCCC[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1	963642547	YSNZGIOOUYNBHA-XBCBRRGRSA-N	430.932	5.353	5	1	IKBF	
CCCCCCOc1ccc(Br)cc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	586982124	QYGFHLYKBRLSAS-UHFFFAOYSA-N	436.281	5.999	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCCC[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1	963642544	YSNZGIOOUYNBHA-KNUWZQJKSA-N	430.932	5.353	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1	12501797	FNAJVVMDXCOSFY-VFGOXHQXSA-N	434.664	7.486	5	1	IKBF	in-vivo
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc([N+](=O)[O-])cc2[nH]1	587087328	OLGLTNYDTHIZLG-VQHVLOKHSA-N	428.279	5.502	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc14)[C@@H](C2)C3=O	587431874	HXVUGFOCWNKIFT-RXFWQSSRSA-N	440.455	5.095	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1	587610340	FMZBKDWXCLJRSB-URXFXBBRSA-N	445.452	5.732	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587693759	OHRNCMPHMCYKCP-MGNBDDOMSA-N	427.701	5.338	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587712349	OZHSXZOENHAFHF-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3cc4ccccc4cc3c2)N1	587815401	MGJJAEKTPHVFAC-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N\C2CCCCC2)cc1	13904752	HEKDHXICKPDCTL-QVAGMWBUSA-N	444.582	7.107	5	1	IKBF	
O[C@H](CC1CCNCC1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338167	ZWHIUSBPAXESOM-OAQYLSRUSA-N	441.415	6.454	5	1	IKBF	
O=[N+]([O-])c1cccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12	587064319	PSQKCPRCULREPG-UHFFFAOYSA-N	432.867	5.825	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12	587074714	VVXANJKSRPWNBK-HNNXBMFYSA-N	435.709	5.224	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])[C@H]1c1ccc(F)cc1	587333050	HKXWWORXHWYDDC-SQOVJYTMSA-N	447.462	5.580	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1c(OC)c2cc(Cl)ccc2c2ccc(Cl)cc12	17062573	HBVDZCIPXFNUNC-HSZRJFAPSA-N	448.434	7.244	5	1	IKBF	
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587056878	VQFLNVYGYOIGNX-GFCCVEGCSA-N	444.274	6.710	5	1	IKBF	
O=C(Cn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc21)c1ccc([N+](=O)[O-])cc1	28817729	FXBCUBIRLYLNBP-UHFFFAOYSA-N	432.185	5.239	5	1	IKBF	
Cc1oc(-c2nc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3[nH]2)cc1[N+](=O)[O-]	587269729	ZVNMGCRZANYPDU-UHFFFAOYSA-N	448.332	5.450	5	1	IKBF	
COc1cccc(-c2cc([C@@H](C)Cc3ccccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587363183	QYOIKNATYXLZSF-KRWDZBQOSA-N	438.483	6.911	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587715194	WXPZDSMRTIQCRJ-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)Nc1ccccc1	1860798	LSEGQYZOWBFXQE-UHFFFAOYSA-N	431.293	5.139	5	1	IKBF	
N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cc1	26167632	JHJNAYDSHWDOOX-UHFFFAOYSA-N	449.308	5.019	5	1	IKBF	
Cc1cc(OCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl	169318427	POGOQXZDUYRJQG-UHFFFAOYSA-N	437.988	6.489	5	1	IKBF	
CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587191803	ZYSYKRQQAFJOKV-RUZDIDTESA-N	437.543	6.826	5	1	IKBF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4c5cccnc5c5ncccc5c4[nH]3)c2)c1	587235002	KNNGJPINVBILIX-UHFFFAOYSA-N	443.510	5.277	5	1	IKBF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587658180	JFOBQMCZJBHCEQ-UHFFFAOYSA-N	429.329	5.119	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587824859	ZGOVDAXAGMGCKO-RMKBEBRYSA-N	444.347	7.109	5	1	IKBF	
Cn1ccc2ccc3c4[nH]c5cc(OCc6ccccc6)ccc5c4c4c(c3c21)C(=O)NC4=O	13534997	UJKRVJIQLNJQLU-UHFFFAOYSA-N	445.478	5.429	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1	71296461	HLTWSIWWSVTCML-QGZVFWFLSA-N	433.228	6.278	5	1	IKBF	
O=C(c1ccccc1)c1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2c1	587272489	UJIXFQOEYWNHRU-UHFFFAOYSA-N	435.439	6.161	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](n2ccc([N+](=O)[O-])n2)CCC3)c1	587363180	QWXATICCWZZROT-LJQANCHMSA-N	440.459	5.687	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	586968805	JOFBNAIITBHMHG-UHFFFAOYSA-N	429.851	6.558	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c(Cl)cc12	587078199	KNUVWHAZDBPOJX-JTQLQIEISA-N	445.834	5.463	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587549767	RNDMDFHCMDCJJZ-XLIONFOSSA-N	431.322	5.022	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587715941	YUIORVJHHYMAPL-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)[C@H](C[N+](=O)[O-])c2ccccc2)N1	587748086	UIFULJBTPUVILP-OWDMVUQNSA-N	435.337	5.250	5	1	IKBF	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)cc(-c2ccccc2Cl)c1O	587942976	FVBSDLGKUAFPKQ-UHFFFAOYSA-N	441.640	5.327	5	1	IKBF	
CN1C(=O)c2ccc(OCc3ccccc3)c3c2c1cc1cc(OCc2ccccc2)ccc13	27105250	GDCIYKZVOPURNW-UHFFFAOYSA-N	445.518	6.741	5	1	IKBF	
Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@H](c4cccc([N+](=O)[O-])c4)CC(O)=C32)cc1	103890124	OXISDMSNVWSNKT-AFMDSPMNSA-N	425.488	6.532	5	1	IKBF	
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587204221	WLDBRCARAFRONQ-OAQYLSRUSA-N	439.471	5.312	5	1	IKBF	
COc1ccc(-c2cccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)cc1O	587785709	FQXDMBMZKQANCO-UHFFFAOYSA-N	440.253	5.282	5	1	IKBF	
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2	34608730	MPDJEBOSNHGLFD-UHFFFAOYSA-N	446.586	5.279	5	1	IKBF	
C[C@H](CCC[C@@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261129693	KWEWGNPMETZMTR-ZZRHQULHSA-N	448.756	5.880	5	1	IKBF	in-vitro
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587830196	UAXUYDGCRFAIAN-ZJWNCGCPSA-N	446.319	5.869	5	1	IKBF	
CSc1sc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C	586919593	CCGHILHQAPNNIA-UHFFFAOYSA-N	445.975	5.065	5	1	IKBF	
c1cc(Nc2nc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cs2)c2cccnc2c1	587016982	GVMJFBZWJQVLGH-UHFFFAOYSA-N	445.511	6.075	5	1	IKBF	
Nc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587507121	UIOHZUORJWILGU-VWLOTQADSA-N	432.451	5.104	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747818	QFXHSFKAHJKCIQ-XUSGNXJCSA-N	442.288	5.182	5	1	IKBF	
O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(C3CC3)nn12	1857583039	TVVLDAMDSOEZTC-UHFFFAOYSA-N	441.274	5.449	5	1	IKBF	
O=c1oc2ccc([N+](=O)[O-])cc2c(Nc2ccc3c(c2)Oc2ccccc2O3)c1[N+](=O)[O-]	5597009	QYDCASLXNHRHKR-UHFFFAOYSA-N	433.332	5.251	5	1	IKBF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)nc2c1	587135792	OMVCYRMESNSQRJ-UHFFFAOYSA-N	439.830	5.693	5	1	IKBF	
Fc1cc(Br)c(Cl)cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587137616	CQLKGIWZXBLZCC-UHFFFAOYSA-N	425.688	7.091	5	1	IKBF	
CCCCOc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1Br	587139282	FQNCCKFKADINES-UHFFFAOYSA-N	442.672	5.872	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587743556	AZPMFXMAMGAHLD-JLCFBVMHSA-N	441.300	5.323	5	1	IKBF	
Cc1nc(-c2c3ccccc3nc3ccccc23)sc1CCOC(=O)c1ccc(N)cc1	27098552	CFUNUNVAKSCZGW-UHFFFAOYSA-N	439.540	5.802	5	1	IKBF	
O=C(NCC1CCCCC1)c1cnc(NC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1	82134475	VATIRHWKZGTJKB-UHFFFAOYSA-N	437.544	5.107	5	1	IKBF	
CC[N+](C)(CC)CCn1c(=O)c2ccc3c4cccc5cccc(c6ccc(c1=O)c2c36)c54	95564608	QCMQXLOYJDNASI-UHFFFAOYSA-N	435.547	5.337	5	1	IKBF	
O=C(Nc1ccc(-c2nc3cc(Br)ccc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1	1911580136	JMGQZOUEAHSJGN-UHFFFAOYSA-N	437.253	5.153	5	1	IKBF	
COc1c(O)cc2oc3cc(O)c(CCC(C)(C)C)c(O)c3c(=O)c2c1CC=C(C)C	238761581	VZQPTGKRVGLSMX-UHFFFAOYSA-N	426.509	5.559	5	1	IKBF	
CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587019338	XLUBRCDWHLRNES-UHFFFAOYSA-N	433.320	6.227	5	1	IKBF	
CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])[C@H]1OCCOCCO	95581377	LJDZSAFFMBDETK-GMTSLGDESA-N	443.543	5.330	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cc(Br)ccc3[N+](=O)[O-])nc3ccc(O)c1c23	586984676	ODUXXAYMWNPFPZ-UHFFFAOYSA-N	447.244	5.490	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)ccc1Cl	587048075	PXTOWHBWCXRJIK-RQOWECAXSA-N	446.610	6.076	5	1	IKBF	
CC(C)CC(=O)c1c(Nc2cc(F)cc(F)c2)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84604463	MCXDLKOABSSHSS-UHFFFAOYSA-N	435.814	5.753	5	1	IKBF	
CCOC(=O)c1nc(Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)c2ccccc2n1	299830504	XAEIEAFKXAQZBK-UHFFFAOYSA-N	444.447	5.559	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)cc(Cl)c2[nH]1	587057509	XZKKQHMIVJIRPN-HNNXBMFYSA-N	441.702	5.558	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(F)cc([N+](=O)[O-])c3O)nc3c2oc2ccccc23)c1	587358883	BMUBKHAPMOONRS-UHFFFAOYSA-N	430.391	6.077	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccccc4Cl)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587419992	OFGJHERQWKCTNZ-WNSKOXEYSA-N	437.835	5.538	5	1	IKBF	
C[C@H](c1ccccc1)N1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O	29470625	MOSXZESSGBYEDR-OAHLLOKOSA-N	429.479	6.313	5	1	IKBF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587242068	OEUJBHWBCJPKJY-UHFFFAOYSA-N	425.488	6.589	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3Br)c(-c3c(F)cccc3Cl)c12	587646590	WIZGTVGGZHWXSZ-UHFFFAOYSA-N	445.675	6.965	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ccc(C(F)(F)F)cn1	31458311	ZHSJDPLEMDPLAG-UHFFFAOYSA-N	430.648	5.333	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1c[nH]c2ccccc12	71317813	IHJSFAFYQPUSNZ-LJQANCHMSA-N	437.820	6.106	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2c1	587161347	PWJGQKLBCCDYPH-UHFFFAOYSA-N	429.205	5.227	5	1	IKBF	
COc1cc(OCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-]	587263083	KUJCAOCPVQUKCI-UHFFFAOYSA-N	435.280	5.096	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1cccc3cc4ccccc4c2c13	587604114	REFOQVZWUPCBIV-ABYGYWHVSA-N	444.442	5.752	5	1	IKBF	
CCN(CC)CCNc1ccc2c3c1sc1ccccc1c3nn2CCN(CC)CC	29333460	DQVDEIRCKQPLIX-UHFFFAOYSA-N	437.657	5.500	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(C)cc3)c([N+](=O)[O-])c1)CC2=O	587468184	BVMLKBMNNWCYTJ-XMMPIXPASA-N	433.460	6.060	5	1	IKBF	
COc1ccc2oc3nc4ccccc4c-3c(NCCCNC(=O)Nc3ccccc3)c2c1	95573063	UGZQIWYOOWYFMX-UHFFFAOYSA-N	440.503	5.718	5	1	IKBF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	586982398	VGTHWGFZSLVGHD-UHFFFAOYSA-N	438.709	5.979	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747812	QFXHSFKAHJKCIQ-GTJPDFRWSA-N	442.288	5.182	5	1	IKBF	
Cc1coc2c3ccc4c(c3c3nc(-c5ccc([N+](=O)[O-])cc5)[nH]c3c12)CCCC4(C)C	1857768780	BEYHOYLBDRWPEQ-UHFFFAOYSA-N	425.488	6.960	5	1	IKBF	
O=C(Cn1c2ccccc2c(=O)c2ccc(Cl)cc21)Nc1ccc(C(F)(F)F)cc1	27534182	BRTFWVKNOIGLPT-UHFFFAOYSA-N	430.813	5.466	5	1	IKBF	
CC(/C=C\[C@]1(O)C(C)(C)CCC[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C(=O)O	238778498	NYWCITDWPAZNBU-XDIVYWAFSA-N	426.597	5.827	5	1	IKBF	
COC(=O)/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C	238786552	WWGLUXSMFKKERG-LMFORWJFSA-N	446.675	8.696	5	1	IKBF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587014170	IBWBBAQPBLVLAB-UHFFFAOYSA-N	449.717	5.986	5	1	IKBF	
Cc1csc([C@](O)(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)C(F)(F)F)n1	587094071	JGCAIRSNLOEAHM-OAQYLSRUSA-N	427.451	5.627	5	1	IKBF	
C[C@]1(c2cc([N+](=O)[O-])c(Cl)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587373322	IJZUXEOZIRKLOR-YLJYHZDGSA-N	433.844	5.429	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])ccc1SCc1ccccc1)[C@@H](C2)C3=O	587453311	RMSDLUNKTVMBGR-CYFREDJKSA-N	433.485	5.384	5	1	IKBF	
COc1ccccc1[C@H]1ON=C(c2ccc([N+](=O)[O-])cc2)N1C12CC3CC(CC(C3)C1)C2	17258140	UTOUMURSSRDWDC-DXERTFODSA-N	433.508	5.265	5	1	IKBF	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OCCN1CCCCC1	95582765	IUNWCZLBDXDGDO-UHFFFAOYSA-N	438.311	5.019	5	1	IKBF	
Cc1ccc2c3c(cc(-c4cccc(Br)c4[N+](=O)[O-])nc13)-c1ccccc1C2=O	586994049	RQEPJSZXWZYJSD-UHFFFAOYSA-N	445.272	6.092	5	1	IKBF	
O=[N+]([O-])c1cc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2cc1Cl	587116592	IJNOYZVJUNHBPM-UHFFFAOYSA-N	434.205	5.113	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(F)c2)c(F)c1	587152553	PUGBVRHESKNHLD-UHFFFAOYSA-N	438.437	6.280	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c(C)c1[N+](=O)[O-]	587268231	XZJYOFOTYFTFCC-UHFFFAOYSA-N	449.820	5.672	5	1	IKBF	
O=C(Nc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1)c1ccc([N+](=O)[O-])o1	653864064	QPLRBOCCYAHADR-UHFFFAOYSA-N	440.481	5.082	5	1	IKBF	
COC(=O)c1ccc(-c2ccc([C@@H]3c4c(F)cccc4C[C@H]4CCCN43)cc2)cc1[N+](=O)[O-]	963096814	GMEYLKLEQIOLIE-CJFMBICVSA-N	446.478	5.297	5	1	IKBF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587112490	HRPCLODMPLDTGY-SECBINFHSA-N	428.208	5.599	5	1	IKBF	
CC(C)Oc1cc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc2cc1Br	587265092	MHBUAYQHKWTTRC-UHFFFAOYSA-N	442.269	5.948	5	1	IKBF	
Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2[N+](=O)[O-])c1	587388661	FSSZCTRGJOVTTR-DEOSSOPVSA-N	446.503	6.416	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)O2	587391745	YFBSGOATQNTVHE-DEOSSOPVSA-N	427.460	5.195	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccc3ccc4cccc5ccc1c3c45)O2	587406327	GFHKDRTWYSPWIL-GDLZYMKVSA-N	449.506	6.200	5	1	IKBF	
Cc1ncc2c(n1)C(C)(C)[C@@H]1CCc3ccc(OCc4cccc([N+](=O)[O-])c4)cc3[C@@]1(C)C2	1857560099	LVIZRAIAHWQQIZ-RPLLCQBOSA-N	443.547	5.626	5	1	IKBF	
CC(C)CCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2480351	UMWSIODUACOWQK-UHFFFAOYSA-N	431.851	5.485	5	1	IKBF	
C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3ccccc32)cc1	13524940	MUXNPPICAAIRCH-UHFFFAOYSA-N	435.632	6.355	5	1	IKBF	
CC(C)c1c(Nc2ccccc2)cc2c(c1[N+](=O)[O-])C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2	40863080	LVTHWMRANIRNGD-LPPUWEFUSA-N	436.552	6.458	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174883	SPAJUEXKVBVBLU-UHFFFAOYSA-N	449.898	5.632	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(Oc4cccc(Cl)c4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587417612	DDDXYXCQMFNEOI-GAJHUEQPSA-N	437.835	5.538	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ncccc2[N+](=O)[O-])cc1	587577601	SZYPTGNTVRHDOR-SQJMNOBHSA-N	440.411	5.065	5	1	IKBF	
COc1ccccc1CN(C)CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1	1772604785	FQLXWXLXLAAIRV-UHFFFAOYSA-N	449.572	5.420	5	1	IKBF	
COc1cccc(-c2cc(-c3cc([N+](=O)[O-])ccc3Cl)nc3c2oc2ccccc23)c1	587357282	FWVYVVDIDWNMFR-UHFFFAOYSA-N	430.847	6.885	5	1	IKBF	
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\C=C(/C)C(=O)O	936069865	NXJSQJIGCCIMAE-ZABKWVJPSA-N	432.648	8.774	5	1	IKBF	in-vitro
O=[N+]([O-])c1ccc(-c2nc(NC3CCCCC3)ncc2-c2nc3ccccc3s2)cc1	82174160	WJZZHKQUXBFIOM-UHFFFAOYSA-N	431.521	6.073	5	1	IKBF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587034304	HGLDLVMFCMIFQO-QFIPXVFZSA-N	449.579	7.355	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c(C)c1[N+](=O)[O-]	587267207	GPDRFXPBXDYRPR-UHFFFAOYSA-N	439.475	5.792	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587587524	OHBSQSFKNHZWPP-LEAFIULHSA-N	433.463	6.105	5	1	IKBF	
CCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587628446	SUJOVRKBXGCNNN-UHFFFAOYSA-N	446.303	5.957	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587747879	QSQSOPNHHUKGQK-GIPWTMENSA-N	431.261	5.380	5	1	IKBF	
COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1	1857615309	MFKMXUFMHOCZHP-UHFFFAOYSA-N	444.531	5.363	5	1	IKBF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc(C)cc1[N+](=O)[O-]	587391679	XDCMFMRXBLZLQL-DEOSSOPVSA-N	448.475	5.088	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)c(OC)c1)CC2=O	587472019	WQLCTSPARPISEG-QHCPKHFHSA-N	449.459	5.760	5	1	IKBF	
COc1ccc([C@]2(Cc3ccccc3[N+](=O)[O-])CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587514587	ZWOQJPCGMOKYLO-MHZLTWQESA-N	443.499	5.586	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc([N+](=O)[O-])cc1C(F)(F)F	587548494	NXYKDGIYXWHVTJ-XLIONFOSSA-N	431.322	5.022	5	1	IKBF	
NC(=O)c1cccc2[nH]c(-c3ccc(N=c4c5ccccc5[nH]c5ccccc45)cc3)nc12	1857633696	ZZIKFTBPIYGUSK-UHFFFAOYSA-N	429.483	5.196	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2cc(Cl)cc(Cl)c2c2cc(C(F)(F)F)ccc12	169337907	KZIVJPCSSXZPBN-QRWLVFNGSA-N	442.308	6.884	5	1	IKBF	
COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Oc1ccc([N+](=O)[O-])cc1	587513944	VRCIAPGTBCFHNS-DEOSSOPVSA-N	445.471	5.981	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	587609929	FAUTTWKZAHNJGR-URXFXBBRSA-N	445.452	5.732	5	1	IKBF	
COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(C2=CCCCC2)c1OC	68244661	OOYQXIQSXFBSTI-UHFFFAOYSA-N	444.551	5.963	5	1	IKBF	
O=C(Cn1cc(-c2cc3ccccc3c3ccccc23)nn1)NC12CC3CC(CC(C3)C1)C2	169310942	LZICQHQGUYAPSL-UHFFFAOYSA-N	436.559	5.337	5	1	IKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544135	LZHNOQDHESKLKR-DENIHFKCSA-N	425.824	5.221	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCCc1ccc([N+](=O)[O-])cc1)c1ccccc1	963257372	IYEOCRRRBIOATN-RBISFHTESA-N	428.576	6.518	5	1	IKBF	
C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CCc1ccc([N+](=O)[O-])cc1	169314767	XTFOCLYIMIDDMD-MERSGSKISA-N	428.532	5.096	5	1	IKBF	
CCCCCCOc1ccc(Br)cc1-c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1	586980779	ADWAXFDPTMFUIJ-UHFFFAOYSA-N	432.318	6.168	5	1	IKBF	
CCN1C(=O)C[C@@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H]1c1ccccc1Cl	587060699	CSQVMBMUIUMNKU-OSPHWJPCSA-N	441.922	5.390	5	1	IKBF	
COc1cccc(-c2cc(F)cc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)c1	587160058	DSRIGGRDSDUOQS-UHFFFAOYSA-N	442.244	5.715	5	1	IKBF	
C[C@@H](c1ccc2oc3ccccc3c2c1)n1c[n+](Cc2ccc([N+](=O)[O-])cc2)c2ccccc21	96915722	HNPUYZSAIUNRMR-IBGZPJMESA-N	448.502	6.394	5	1	IKBF	
O=[N+]([O-])c1cc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1Cl	587158075	DJMQGHZANPXRIU-LJQANCHMSA-N	432.238	6.085	5	1	IKBF	
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(Cl)cc2Cl)cc1	40934246	FFPDIUXOMBIOKQ-UHFFFAOYSA-N	431.275	6.129	5	1	IKBF	
Cn1ccc2ccc(-c3ccc4c(-c5ccccc5C(=O)O)c5ccc(=O)cc-5oc4c3)cc21	84672159	WTVWACPZNLRQAO-UHFFFAOYSA-N	445.474	6.422	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cccc(OCc3ccccc3)c2[nH]1	586972593	IRCINQTYTCLXBP-UHFFFAOYSA-N	433.533	6.465	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CSc2ccccc2[N+](=O)[O-])N1	587844131	KNHFZCBVWGOQDZ-BBATYDOGSA-N	425.323	5.038	5	1	IKBF	
CC1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)NCCc4cc(-c5ccccc5)ccc43)c2)CC1	962660981	DNSQDBVZOYFSGB-NDEPHWFRSA-N	441.575	5.907	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587549766	RNDMDFHCMDCJJZ-PXNSSMCTSA-N	431.322	5.022	5	1	IKBF	
CC(C)(C)CC(C)(C)Nc1c(-c2cc3cccc4ccc5cccc2c5c43)nc2ccccn12	95562023	MXNYDSXAKCSLEX-UHFFFAOYSA-N	445.610	8.525	5	1	IKBF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587033310	GRSCNCPYDGDVOI-CYBMUJFWSA-N	428.901	5.610	5	1	IKBF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587044649	KQHJMWXEDODXNI-UHFFFAOYSA-N	447.072	5.225	5	1	IKBF	
C[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344720	YBIFQEHDHRUJPS-LADGPHEKSA-N	432.407	5.195	5	1	IKBF	
O=C1C[C@H](c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587510064	URHMUWUAVBJCGT-XMMPIXPASA-N	433.435	6.112	5	1	IKBF	
Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c12	45390900	VIDMJDYBUXBINR-UHFFFAOYSA-N	425.396	5.654	5	1	IKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)Oc2c1ccc1c2CCCC1	587507379	MLJMZIMENRCTKM-QHCPKHFHSA-N	449.503	6.470	5	1	IKBF	
CC[C@@H](C)c1ccc2[nH]c(Cc3ccc(C)cc3)c(-c3cc(OC)c(O)c([N+](=O)[O-])c3)c2c1	587643553	VEDANWSJOUPFQH-QGZVFWFLSA-N	444.531	6.870	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587748313	UIYUOKNJYULXOK-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
Cc1ncc2c(n1)C(C)(C)[C@H]1CCc3ccc(OCc4cccc([N+](=O)[O-])c4)cc3[C@@]1(C)C2	1857560100	LVIZRAIAHWQQIZ-SHQCIBLASA-N	443.547	5.626	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])N1	587749806	ZJUHJPMQNIXGCU-QTPGKHNVSA-N	433.321	5.269	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1	587777935	JZSIMOWKSXFHNI-LFPIHBKWSA-N	435.340	6.222	5	1	IKBF	
Cc1sc2c(c1C)CCN[C@]2(c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	963015025	WKXMFJKRQAAACT-OAQYLSRUSA-N	443.366	5.473	5	1	IKBF	
CCn1cc(C[C@H](NCc2c3ccccc3cc3ccccc23)C(C)(C)O)c2ccccc21	71317110	TWKPNIPFMNPFQB-LJAQVGFWSA-N	436.599	6.439	5	1	IKBF	
C[N+](C)(CCCCCOc1ccc(Cl)cc1Cl)Cc1ccc(Br)o1	169318426	XKQQUGKAIMAFFN-UHFFFAOYSA-N	436.197	6.175	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1Sc1nc2ccccc2s1	587038991	WKMOZJQXDDNDKX-UHFFFAOYSA-N	448.485	5.628	5	1	IKBF	
COc1cccc(OCc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)c1	587781478	KRLQJYLXUDXJSP-UHFFFAOYSA-N	432.483	5.914	5	1	IKBF	
Cn1cccc1CN1CCc2sccc2[C@@]1(c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1	962373674	NSXCJWRSISQTPR-QFIPXVFZSA-N	427.957	5.360	5	1	IKBF	
C(=Cc1ccc2ccc3ccc4ccccc4c3c2c1)c1ccc2ccc3ccccc3c2c1	2356829596	JACJQFMSFDADPR-UHFFFAOYSA-N	430.550	9.623	5	1	IKBF	
c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N\C2CCCC2)cc1	27651295	XFAIGCIKILBWBU-GKPLWNPISA-N	430.555	6.717	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2nc(N3CCCCC3)ncc2-c2ncc(-c3ccccc3)s2)c1	82163649	DOIVGOVPJDGPOX-UHFFFAOYSA-N	443.532	5.833	5	1	IKBF	
CC(=O)c1c(Nc2cc(Cl)ccc2Cl)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84603886	YWRBZKXEWRTRDH-UHFFFAOYSA-N	426.643	5.755	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc([N+](=O)[O-])c1	587135444	ASSVINPCOHOZII-UHFFFAOYSA-N	449.791	6.925	5	1	IKBF	
O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1coc2ccc(Cl)cc12	587278169	HWNQPIQEVHUFSS-UHFFFAOYSA-N	435.745	5.430	5	1	IKBF	
CN(C)CCNC(=O)c1cccc2c1nc(-c1ccc(Br)cc1)c1ccccc12	27865679	CGCREQQXGSXWNX-UHFFFAOYSA-N	448.364	5.109	5	1	IKBF	
CC(=O)c1ccc(-c2cccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)cc1	586879686	ISVNHWILTLRQFS-UHFFFAOYSA-N	436.265	5.770	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@H](C)Cc2ccc(F)c(Br)c21	587752899	UMECEUIEDJYAMT-GIPWTMENSA-N	432.293	5.166	5	1	IKBF	
O=[N+]([O-])/C=C/c1cn(CCCCCn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c2ccccc12	1643008	RSEJSRZLMAOVDT-UNZYHPAISA-N	444.491	5.961	5	1	IKBF	
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C[N+](c3ccc(Br)cc3)=N2)c1	5850172	XUKPPXSBKVNORS-UHFFFAOYSA-N	437.277	5.293	5	1	IKBF	
Cc1c(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2ncnc(Nc3ccc(F)cc3)c12	95576083	OCMHSWDJYPUEOX-UHFFFAOYSA-N	448.439	5.508	5	1	IKBF	
O=[N+]([O-])c1cc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1Cl	587158073	DJMQGHZANPXRIU-IBGZPJMESA-N	432.238	6.085	5	1	IKBF	
CCCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-]	587575053	HUVKKXHFWMPATF-QPPBQGQZSA-N	435.432	5.182	5	1	IKBF	
Cc1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)c([N+](=O)[O-])c1	587578792	XNXGXPOOEVPZRE-RCZVLFRGSA-N	443.411	5.572	5	1	IKBF	
COc1cc2[nH]c3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(=O)c2cc1Cl	1911570649	JKBZBWRRXCXJDA-UHFFFAOYSA-N	435.785	6.034	5	1	IKBF	
Cc1c([C@@H](C)c2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O	28862967	ROYYAVFOWVQQGV-IHVVCDCBSA-N	443.475	5.222	5	1	IKBF	
CCCOc1cc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1Br	587048374	UQXSREMJDVZMBM-XQRVVYSFSA-N	436.693	5.846	5	1	IKBF	
CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2c(C)cc(Cl)cc12	587623818	QLHOJUCLGYDCRM-UHFFFAOYSA-N	427.671	6.188	5	1	IKBF	
CC[C@H](C)c1ccc2[nH]c(Cc3ccc(C)cc3)c(-c3cc(OC)c(O)c([N+](=O)[O-])c3)c2c1	587643552	VEDANWSJOUPFQH-KRWDZBQOSA-N	444.531	6.870	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12	963241896	OLASBYVMFMUOFE-UZTOHYMASA-N	425.532	6.285	5	1	IKBF	
CCCCCCOc1c(OC)cc(C(=O)Oc2ccc(CC[N+](C)(C)C)cc2)cc1OC	26264481	UBARXWRIHGCZDN-UHFFFAOYSA-N	444.592	5.131	5	1	IKBF	
COc1cc2c3c(cc4cc(OC)c(OCc5ccccc5)c(OC)c4c3c1)N(C)C2=O	27107668	ZIUAXOYUOGMUFT-UHFFFAOYSA-N	429.472	5.188	5	1	IKBF	
O=c1c2ccccc2c(Cc2ccc(Cl)cc2Cl)nn1-c1ccc([N+](=O)[O-])cc1	40564617	JLEKHZBQEGBQDU-UHFFFAOYSA-N	426.259	5.192	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2cccc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc12	169339336	CYYBVOAGWFUEDL-QRWLVFNGSA-N	441.415	6.596	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2cc1[N+](=O)[O-]	586973898	AAQFPSBGWWBSTQ-UHFFFAOYSA-N	432.017	5.116	5	1	IKBF	
c1ccc2c(c1)Sc1ccccc1N2CCc1nc2c3cccnc3c3ncccc3c2[nH]1	587039970	IBNMTONZELNXCL-UHFFFAOYSA-N	445.551	6.505	5	1	IKBF	
COc1ccc2cc([C@@H](C)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)ccc2c1	587936096	RUWLUEAGLCDVTH-LLVKDONJSA-N	426.270	5.547	5	1	IKBF	
Cc1cc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc2cc1[N+](=O)[O-]	587000760	QHQGBMLKZXBTBI-UHFFFAOYSA-N	438.285	5.216	5	1	IKBF	
Cc1c2ccccc2c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc12	587604546	WTJPSRMLIFQXFR-WNJJXGMVSA-N	432.475	6.710	5	1	IKBF	
O=c1c2ccccc2n(Cc2cn(Cc3ccc(Cl)cc3)nn2)c2ccc(Cl)cc12	299871464	YQGJNNLZZOJGGP-UHFFFAOYSA-N	435.314	5.150	5	1	IKBF	
COc1cc(/C=C\c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Br	586976177	DUHKBNLGAYIATN-CLFYSBASSA-N	431.293	5.601	5	1	IKBF	
CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587190197	IIEZLPQJOZNRNV-QHCPKHFHSA-N	439.519	5.616	5	1	IKBF	
CN1CCc2c(Br)cccc2[C@H]1c1ccccc1Oc1ccccc1[N+](=O)[O-]	963280765	OSTDLURXTYNLNS-QFIPXVFZSA-N	439.309	5.727	5	1	IKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586881123	VBCSSUJQUSMOMJ-UHFFFAOYSA-N	428.491	7.210	5	1	IKBF	
C[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327544	PWSFMOPIJQFJQK-IRLDBZIGSA-N	427.815	5.367	5	1	IKBF	
C[C@@]1(Cc2ccc(OC(F)(F)F)cc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587501578	CHJCSKKNNTWAPC-OAQYLSRUSA-N	435.398	5.339	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587830530	UZKDJKMIOJEHAF-YMXBGEKHSA-N	446.319	5.869	5	1	IKBF	
Nc1ccc2c3c1[C@@]1(c4ccccc4CC[C@@H]1c1ccc([N+](=O)[O-])c4ccccc14)N(CC3)C2	962948632	BDQYKNKGOCJTBT-IRPSRAIASA-N	447.538	5.676	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c1	963107534	RVQZUPKGAUJMOV-MHECFPHRSA-N	438.499	6.134	5	1	IKBF	
c1ccc2c(c1)[nH]c1nc3cc(-c4ccc5nc6c(nc5c4)[nH]c4ccccc46)ccc3nc12	5924338	OEXYMCOIPJJMFP-UHFFFAOYSA-N	436.478	6.509	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2nc(N3CCCC3)ncc2-c2ncc(-c3ccccc3)s2)c1	82163586	DLKZHMJUGOHKIC-UHFFFAOYSA-N	429.505	5.443	5	1	IKBF	
CCCCOCCC12C[C@@H]3C[C@@H](C1)CC(CCO[P@@](=O)(O)OCC[N+](C)(C)C)(C3)C2	102151568	KYJAOBHFXDNLOI-SIYKVTCMSA-O	446.589	5.010	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc12	587083605	BSJNMCJPBKUOEW-UHFFFAOYSA-N	429.661	5.616	5	1	IKBF	
O=C(Nc1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1)c1ccc(F)cc1	587164362	TXCRYKKFBDCOQI-UHFFFAOYSA-N	433.446	5.718	5	1	IKBF	
O=C(c1ccc(Br)cc1Br)c1coc2cc([N+](=O)[O-])ccc12	587279368	HINOZBQVQLNDOY-UHFFFAOYSA-N	425.032	5.097	5	1	IKBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345090	YJJFVLNQZQSJAX-DHLKQENFSA-N	435.451	5.535	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-c1ccc([N+](=O)[O-])cc1	587574268	DXHKZECMWGLWCF-OZXSUGGESA-N	439.423	5.670	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587748312	UIYUOKNJYULXOK-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
CCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	71329073	KQEXNWRKGSBISM-UHFFFAOYSA-N	447.375	5.276	5	1	IKBF	
CCC(=O)c1c(Nc2ccc(Cl)c(Cl)c2)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84602185	IXPFTZSSWVKZKI-UHFFFAOYSA-N	440.670	6.145	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1ccc([N+](=O)[O-])cc12	587574320	FCLRKNDZJPFJKB-JYFHCDHNSA-N	437.407	5.186	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587577278	RTGCJMCTDMNESY-QPPBQGQZSA-N	430.416	5.049	5	1	IKBF	
CC(=O)O[C@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@@H]1c1ccccc1	1489441	ODHJRSPLOFJCKF-VSGBNLITSA-N	431.491	6.166	5	1	IKBF	
O=c1c2ccccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12	45351227	MXLBSARWILWTCH-UHFFFAOYSA-N	434.886	5.778	5	1	IKBF	
CC[C@@H](C)COc1cc([N+](=O)[O-])c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587511328	OZSVTCVPNUYULK-IVZQSRNASA-N	439.508	5.614	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	587544697	FWZUYPKCHZCMOL-PXNSSMCTSA-N	431.322	5.022	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccncc3)n2)cc1	28707509	LEMMZMUWHCFRKG-IBGZPJMESA-N	433.518	5.531	5	1	IKBF	
Clc1ccccc1OCc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587063196	HQUFBQHJCMBUGS-UHFFFAOYSA-N	434.926	7.769	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc2ccc(F)cc2c2ncccc12	587567552	DJDURZVSIQOKJF-RLWLMLJZSA-N	438.414	5.331	5	1	IKBF	
Cc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(Cl)c2)cc1F	587147014	FQCWLBZTXKPZPG-UHFFFAOYSA-N	438.893	7.094	5	1	IKBF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cc1	587159006	UXHXFLMJFBYKCN-UHFFFAOYSA-N	440.228	5.519	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Br)cc(Cl)cc4[nH]3)cc2)cc1	587271872	KEZOKJPJBWDFQO-UHFFFAOYSA-N	444.672	6.346	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])[C@@H]1c1ccc(F)cc1	587333048	HKXWWORXHWYDDC-FODJJAHYSA-N	447.462	5.580	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587826103	GIPCWKAUOYTEGK-YMXBGEKHSA-N	446.319	5.869	5	1	IKBF	
Cc1cc(-c2ccc(Cl)cc2)n(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)s2)n1	103276316	ICMVNFKTRMZTLO-UHFFFAOYSA-N	426.889	5.064	5	1	IKBF	
C[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344724	YBIFQEHDHRUJPS-VWNXMTODSA-N	432.407	5.195	5	1	IKBF	
C[C@@]1(c2c3ccccc3cc3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354906	OXIAGKFEXXWNLI-POURPWNDSA-N	448.493	7.112	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587829087	QMXVRNBDEQOCQL-SHZVTRLKSA-N	446.319	5.869	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587849013	YNOJQHOVRJLTAW-MLCYQJTMSA-N	425.323	5.232	5	1	IKBF	
Cc1ccc(OCc2cccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)c2)c([N+](=O)[O-])c1	587874508	DQPSJAIVZWSAML-UHFFFAOYSA-N	445.406	5.279	5	1	IKBF	
CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	586983042	UJPHQQOYXHZNDZ-CYBMUJFWSA-N	447.289	5.514	5	1	IKBF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587086892	NTJVHRBFKHMRDA-VOTSOKGWSA-N	446.269	5.641	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc([N+](=O)[O-])cc1C(F)(F)F	587548489	NXYKDGIYXWHVTJ-FXAWDEMLSA-N	431.322	5.022	5	1	IKBF	
O=C1NC(=O)c2c1c1c3ccc(-c4ccncc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	14945585	HMNNQGZWTPTTIH-UHFFFAOYSA-N	442.478	5.321	5	1	IKBF	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccc(Oc4ccccc4)cc3[nH]2)CC1	587270617	WUSKLHKBJVIIEU-UHFFFAOYSA-N	442.475	5.283	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573058	ASXDBQVKVIGNBC-RCZVLFRGSA-N	442.427	5.102	5	1	IKBF	
COc1cc2oc3c4cc(CC=C(C)CO)c(O)cc4oc(=O)c3c2cc1CC=C(C)C	2356467387	OLHMZYFQAFAIBX-UHFFFAOYSA-N	434.488	5.396	5	1	IKBF	
Cc1c2oc3c(C)cc(OC(=O)CC(C)C)c(C(C)C)c3oc-2c(C(C)C)c(=O)c1=O	15149364	DYXFEZMRXHLGBM-UHFFFAOYSA-N	426.509	5.666	5	1	IKBF	biogenic
O[C@@H](C[C@@H]1CCCCN1)c1cc2cccc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc12	169339330	CYYBVOAGWFUEDL-YWZLYKJASA-N	441.415	6.596	5	1	IKBF	
O=[N+]([O-])c1c(Br)cccc1-n1c(O)cc(-c2ccc(Cl)cc2Cl)c1O	587936147	GCUIIODYMFICCE-UHFFFAOYSA-N	444.068	5.533	5	1	IKBF	
O=c1c2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2[nH]c2cc(Cl)cc(Cl)c12	1911579016	DYDZUNOMBZWOMQ-UHFFFAOYSA-N	439.220	6.630	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(NCC3CC3)ncc2-c2ncc(-c3ccccc3)s2)cc1	82174350	FABMZRVTRMVIJG-UHFFFAOYSA-N	429.505	5.664	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	587544691	FWZUYPKCHZCMOL-FXAWDEMLSA-N	431.322	5.022	5	1	IKBF	
CCCCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-]	587744868	GGCGVBFSEZYEHE-YUNKPMOVSA-N	437.309	5.299	5	1	IKBF	
C[N+]1(CCO[P@](=O)(O)OCCCCC=C2C3CC4CC(C3)CC2C4)CCCCC1	27863598	ZBEHBICVPOWLCT-UHFFFAOYSA-O	426.558	5.303	5	1	IKBF	
CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(O)CC(C)(C)CC2=N1	103930844	YRGXWPWNSCNLTN-QFIPXVFZSA-N	437.540	5.360	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc(Br)cc3[N+](=O)[O-])nc3ccc(O)c1c23	586984410	LOXNPEQLBBMMAP-UHFFFAOYSA-N	447.244	5.490	5	1	IKBF	
CCCCOc1cc2nc(CCOc3cc(C)ccc3[N+](=O)[O-])[nH]c2cc1Br	587262328	POLITINRJXOTTF-UHFFFAOYSA-N	448.317	5.342	5	1	IKBF	
C[C@@]1(c2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331941	QFCGOUOAHJAWDV-IRLDBZIGSA-N	427.815	5.367	5	1	IKBF	
CC[C@@H](C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1	587956458	RJSXTKDYFCMHRY-GFCCVEGCSA-N	428.444	5.358	5	1	IKBF	
Cc1ccc(C(C)C)c(Oc2ccc([C@H]3NCCc4c3sc(C)c4C)cc2[N+](=O)[O-])c1	963007699	HXEFPRXGVUFTLR-XMMPIXPASA-N	436.577	6.732	5	1	IKBF	
Cc1c([C@H](C)c2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O	28862965	ROYYAVFOWVQQGV-MUBLQREKSA-N	443.475	5.222	5	1	IKBF	
FC(F)(F)c1cccc(-n2cc(Cn3c4ccccc4c4nc5ccccc5nc43)nn2)c1	98084911	UPPMOUSLWGSVBL-UHFFFAOYSA-N	444.420	5.386	5	1	IKBF	
COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1	13557977	LMHLFOOYJQZNST-UHFFFAOYSA-N	447.491	5.406	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C)O2	587389998	OTPZADBDELSTKE-QHCPKHFHSA-N	441.484	5.189	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1	587777934	JZSIMOWKSXFHNI-JBEBIEQOSA-N	435.340	6.222	5	1	IKBF	
O=c1c2sc3ccccc3sc=2c(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c12	1649698	UAMWHAKPTOMSJE-UHFFFAOYSA-N	434.152	6.175	5	1	IKBF	
Fc1cccc(Cl)c1-c1nc2c3cccc(Br)c3c3ccccc3c2[nH]1	45245827	KLDPORRVVYLMRJ-UHFFFAOYSA-N	425.688	7.091	5	1	IKBF	
CCCC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(=O)NCc1ccc(C)cc1	82195594	PUBXKBDJCIYJDB-FQEVSTJZSA-N	438.553	5.314	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Cl)cc(Br)cc4[nH]3)cc2)cc1	587272028	NMRDJBDDTSUOSH-UHFFFAOYSA-N	444.672	6.346	5	1	IKBF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1cc(C)ccc1[N+](=O)[O-]	587391750	YGFVCWABGRPADE-QHCPKHFHSA-N	448.475	5.088	5	1	IKBF	
COc1cc2c3c(c4ccc(OC(=O)C(C)(C)C)cc4c2cc1OC)CN1CCCC[C@H]1C3	1772613238	MYIWBRLXZJOAKB-KRWDZBQOSA-N	447.575	5.872	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cc2cc(C)ccc2nc1O	1857648455	YBMKSVHWPSFVSR-NRFANRHFSA-N	445.412	5.534	5	1	IKBF	
COC(=O)c1ccccc1[C@@H]1CC(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccccc2S1	1857770453	GTXMFLSEBSQGNF-QFIPXVFZSA-N	448.500	5.152	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	1646001	WVDHHQRUEMRVLK-KRWDZBQOSA-N	443.234	5.734	5	1	IKBF	
COC(C)(C)CCC/C(C)=C/COc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1	14815335	HJDLHXRZQDKQIV-OVCLIPMQSA-N	426.509	5.586	5	1	IKBF	
COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccccc2)c1OC	68244663	CJLBOHCJUXEOKE-UHFFFAOYSA-N	440.519	5.672	5	1	IKBF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	587167429	NCCTURQJXULXGD-QFIPXVFZSA-N	426.455	5.167	5	1	IKBF	
O=C1C[C@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587510440	KQGDFEZTPHAUHF-YKSBVNFPSA-N	436.464	5.444	5	1	IKBF	
O=C(Nc1cccc(OC2CCN(Cc3ccccc3)CC2)c1)Nc1cccc([N+](=O)[O-])c1	45322981	GVEBUUQVLYPMBO-UHFFFAOYSA-N	446.507	5.282	5	1	IKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1	586880601	NOQNYSYJYNZTFI-MXVIHJGJSA-N	434.587	7.790	5	1	IKBF	
Cc1onc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1COc1ccc(Cl)cc1	587075278	FPQMAWXTJCMSQS-UHFFFAOYSA-N	441.878	5.855	5	1	IKBF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3[N+](=O)[O-])c(N3C(=O)c4ccccc4C3=O)c2c1	587642555	MMQOPWSECMLVQK-OAHLLOKOSA-N	439.471	6.057	5	1	IKBF	
Cc1c2ccccc2c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc12	587823357	PDZTWMMZMPVMQT-DLUDVSRJSA-N	434.352	6.827	5	1	IKBF	
CC(=O)O[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccn1	29309843	ABOHPIBGOKLHGX-SVBPBHIXSA-N	432.479	5.561	5	1	IKBF	
CC(C)OC(=O)c1nc(Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)c2ccccc2n1	299828943	SMSHGLVXFWRXRY-UHFFFAOYSA-N	444.447	5.639	5	1	IKBF	
c1ccc2c(c1)c1ccccc1c1[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc21	587018535	GLQKOGGHLIAYLA-UHFFFAOYSA-N	449.535	6.355	5	1	IKBF	
O=C(O)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1	587038877	UIKZDLJFEBYHDG-UHFFFAOYSA-N	448.485	5.597	5	1	IKBF	
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc(F)cc2)c(Br)c1	587645885	NLCPSTRZDADBFZ-UHFFFAOYSA-N	441.256	6.320	5	1	IKBF	
CCCn1cnc2cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cc(Br)c21	587003850	NFEOFLIDPKAEOU-UHFFFAOYSA-N	434.681	5.314	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c(-c3cccc([N+](=O)[O-])c3)nc3ccccn13)CC2=O	587472892	OAZTXOVCWBBPOX-OAQYLSRUSA-N	443.459	5.274	5	1	IKBF	
O=[N+]([O-])c1ccccc1[C@@H]1N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21	13863905	ZDLSKZKPNCDHHD-QPPBQGQZSA-N	435.487	5.443	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3cccc(F)c3)nc2-c2ccc([N+](=O)[O-])cc2)sc1C	82174660	JAUKTUYCSHLMPJ-UHFFFAOYSA-N	449.511	5.586	5	1	IKBF	
OCc1ccc(-c2cc(Cl)cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc1	587067774	OQLUTLSCEIDRCE-UHFFFAOYSA-N	434.926	7.349	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337592	BNERASIBVPXWGV-UKILVPOCSA-N	446.434	5.585	5	1	IKBF	
CC1=NC(C)=C(C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)OC/C=C/c1ccccc1	28569480	ZZLTYWIQWSLERQ-QWVUPUSSSA-N	434.448	5.011	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c(F)c2)c(F)c1	587153404	ZOALLAQIDNTNAQ-UHFFFAOYSA-N	436.461	7.490	5	1	IKBF	
O=[N+]([O-])c1cc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2cc1F	587166375	YJUMGCZCYKSWRU-UHFFFAOYSA-N	446.417	5.087	5	1	IKBF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587114402	SYFIPHURACWLIY-VIFPVBQESA-N	428.208	5.599	5	1	IKBF	
FC(F)c1nc(-c2ccccc2)sc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587128186	IDGPAJQOOMFLEJ-UHFFFAOYSA-N	429.455	6.387	5	1	IKBF	
COc1cccc(-c2cc(Cc3c([N+](=O)[O-])ccc(O)c3F)nc3c2oc2ccccc23)c1	587358739	BBUJZJWUGMECMS-UHFFFAOYSA-N	444.418	6.000	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587577603	TWGVQBBQJZRKFD-DHLKQENFSA-N	442.427	5.102	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(C)(C)C)c2[nH]1	587055367	PJBULBJNHWVZJA-GOSISDBHSA-N	428.920	5.549	5	1	IKBF	
Cc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587144048	FQNSINQFXWINDJ-UHFFFAOYSA-N	448.457	6.139	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587578236	VMFJMOBWJFUAEI-RDGATRHJSA-N	443.411	5.572	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587691058	BOQRJLYQMCUNKQ-HYORBCNSSA-N	434.092	5.427	5	1	IKBF	
Cc1ccc(-c2ccc([C@H]3NC4(CC4)Cc4ccc(Br)cc43)o2)c([N+](=O)[O-])c1	961747972	IBIBIMQWONLNSS-NRFANRHFSA-N	439.309	5.693	5	1	IKBF	
OCc1cc2c(ccc3sc4ccc5sc6ccc7ncccc7c6c5c4c32)s1	1654581	CDEAELMVURMHJA-UHFFFAOYSA-N	427.575	7.678	5	1	IKBF	
O=[N+]([O-])c1ccc(-n2cc(-c3nnc(-c4ccccc4)o3)c(-c3ccc(F)cc3)n2)cc1	64485693	QYUYXYJNPLQXGU-UHFFFAOYSA-N	427.395	5.304	5	1	IKBF	
O=C(Nc1sc2c(c1-c1nc3c([N+](=O)[O-])cccc3[nH]1)CCC2)c1ccccc1Cl	587032065	YMFRKEQJGYIJHV-UHFFFAOYSA-N	438.896	5.594	5	1	IKBF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1	587050341	IWFNVIBVNXCWHH-UHFFFAOYSA-N	437.681	5.149	5	1	IKBF	
O=[N+]([O-])c1cccc([C@]2(c3cccc(F)c3)c3ccsc3CCN2Cc2cccnc2)c1	962992549	HDFPRARTVXAKBA-RUZDIDTESA-N	445.519	5.541	5	1	IKBF	
COc1cc2c(cc1OC)C[N@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@@H]1C2)OCO4	1857618985	BTZVFYMYBLNIBS-PWUYWRBVSA-N	444.551	5.193	5	1	IKBF	
COc1ccc2c(c1)c1nn(CCN3CCCCC3)c3cc4c(c(c13)n2C)C=CC(C)(C)O4	26577355	JFYLBOOVIYTFFJ-UHFFFAOYSA-N	444.579	5.360	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(C2CCCCC2)cc1	49803829	HOXLYYDYYIXZOP-AREMUKBSSA-N	434.580	7.276	5	1	IKBF	
CC[C@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2cccc([N+](=O)[O-])c2)n1	82135481	NCTFJXYEZPETHV-SFHVURJKSA-N	447.539	5.233	5	1	IKBF	
COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c(O)c1OC)OC(C)(C)C=C4	95486189	CAEVETBYJYICTB-UHFFFAOYSA-N	438.476	5.068	5	1	IKBF	biogenic,in-vitro
Cc1cc(C)c2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc2c1	587037259	GUJGPIBNVVJWFI-UHFFFAOYSA-N	432.530	6.516	5	1	IKBF	
CCCCCNC(=O)OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1	28825002	MOCKNXCOLRJMBB-UHFFFAOYSA-O	449.724	5.093	5	1	IKBF	
Cc1ccc2c3c(cc(-c4ccc(Br)cc4[N+](=O)[O-])nc13)-c1ccccc1C2=O	586994158	WUWBHNYAZMPHMB-UHFFFAOYSA-N	445.272	6.092	5	1	IKBF	
N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587260355	VXFBEVNDHFPKFW-QHCPKHFHSA-N	438.531	5.576	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587752335	RDQACEGOTKIMRP-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
COC(=O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2[C@@H](C[N+](=O)[O-])c2cccs2)cc1	1857554500	ZKFQOPBVEZWDOL-KRWDZBQOSA-N	440.908	5.745	5	1	IKBF	
O=c1c(/C=C/[C@H](O)c2ccc([N+](=O)[O-])cc2)coc2cccc(OCC3CCCCC3)c12	95594499	IGKOLOXHZKWTQS-KVDXNUTJSA-N	435.476	5.407	5	1	IKBF	
Cc1nc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2cc1Br	587272141	OBGZWFDYQXRVHN-UHFFFAOYSA-N	425.242	5.396	5	1	IKBF	
Cc1ccc(-n2cccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1	587749470	YFXDJLNSFLCXFV-LRTDBIEQSA-N	444.304	5.219	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587854522	GHCLCAIUMSSXJU-UHFFFAOYSA-N	446.212	6.172	5	1	IKBF	
O=[N+]([O-])c1cc(CNc2cccc(CO)c2)ccc1Sc1ccc(Cl)c(Cl)c1	1911578561	NSCABDIEALSQAU-UHFFFAOYSA-N	435.332	6.157	5	1	IKBF	
CC(C)CCNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2482173	NKJAREPLVNBPNB-UHFFFAOYSA-N	448.306	6.000	5	1	IKBF	
CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21	45385422	ZFVZMDQRPQIZMH-UKILVPOCSA-N	434.923	5.555	5	1	IKBF	
Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c12	45390525	WNEBYRPSXQWQSC-UHFFFAOYSA-N	425.396	5.654	5	1	IKBF	
CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])[C@@H]1OCc1ccco1	103080799	RCUOFEGDQINRNM-WOWPOYAISA-N	435.523	7.114	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c1)O2	587383306	AOMLSFLQDYBHII-XMMPIXPASA-N	436.439	5.084	5	1	IKBF	
O=C(O)c1ccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c([N+](=O)[O-])c2)cc1	587510325	KHJSADGCLSRHCG-DEOSSOPVSA-N	443.455	5.545	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)[C@@H](C[N+](=O)[O-])c2ccccc2)N1	587748084	UIFULJBTPUVILP-JOTOCRJQSA-N	435.337	5.250	5	1	IKBF	
O=C(c1cc2ccccc2o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1	71319028	RXHWWLRJUKSWNI-NRFANRHFSA-N	445.862	5.986	5	1	IKBF	
CC(C)c1cc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)ccc1O	117880759	RRQPJRRJSOKLJQ-UHFFFAOYSA-N	431.080	5.741	5	1	IKBF	
CCO[P@](=O)(CC)Oc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C	169342843	YNJROUQEUUCJFW-WJOKGBTCSA-N	442.412	5.732	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OCc3ccccc3)c([N+](=O)[O-])c1)CC2=O	587472583	KKJBRBVURSRVRN-SANMLTNESA-N	447.487	5.713	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	587576029	MHKPJLKWSZGZSL-DHLKQENFSA-N	442.427	5.049	5	1	IKBF	
Cc1ccc(CNc2ncc(-c3nc4ccccc4s3)c(-c3ccc([N+](=O)[O-])cc3)n2)o1	82174117	LNVLRGSAOLMVJR-UHFFFAOYSA-N	443.488	5.842	5	1	IKBF	
O=[N+]([O-])c1ccc2[nH]cc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1	210763957	UPCXVHUSMARNNL-UHFFFAOYSA-N	446.850	6.299	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747189	MZYCPGLJNYINIO-FKIZINRSSA-N	442.288	5.182	5	1	IKBF	
COc1ccc(Oc2ccc([C@H]3NCCc4c(OC)ccc(Cl)c43)cc2[N+](=O)[O-])cc1	963256553	DQKNLRVNXRQOSH-HSZRJFAPSA-N	440.883	5.293	5	1	IKBF	
CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1	49089324	SQKYXVBLTCPWIX-YIXHJXPBSA-N	446.488	5.223	5	1	IKBF	
O=[N+]([O-])c1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccc(C(F)(F)F)cc1	473156037	SGYVITQLHNUOSE-UHFFFAOYSA-N	443.337	5.829	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc2cc1F	586998585	MZCPBMNBPHZNSF-SOFGYWHQSA-N	428.217	5.803	5	1	IKBF	
Cc1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2cc1Br	587135521	FQQNPNRZYLQAIA-UHFFFAOYSA-N	440.272	6.324	5	1	IKBF	
Cc1ccc2nc(-c3ccccc3N3C(=O)CS[C@@H]3c3cccc([N+](=O)[O-])c3)[nH]c2c1	103209682	AACWTPKWGXBZNU-HSZRJFAPSA-N	430.489	5.225	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)o1	587264078	ALGQEGWSCNRXAD-UHFFFAOYSA-N	429.186	5.069	5	1	IKBF	
O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c(O)cc1Cl	95582033	GLWDSTYVWPTHEW-UHFFFAOYSA-N	425.853	5.483	5	1	IKBF	
CC(C)n1c(-c2nc3cc(F)c([N+](=O)[O-])cc3[nH]2)cc(Br)c1Br	587005144	PHTWLRTXIYZPAZ-UHFFFAOYSA-N	446.074	5.185	5	1	IKBF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c21	587031850	VXXSBCVXFBNMCD-OAHLLOKOSA-N	435.556	6.618	5	1	IKBF	
COc1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1	587037653	MENGUWLXSXZCHU-UHFFFAOYSA-N	434.502	5.908	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(C)c1[N+](=O)[O-]	587266923	CNMKHBGFZWCNSH-UHFFFAOYSA-N	447.498	6.306	5	1	IKBF	
Cc1cc(OCc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)ccc1[N+](=O)[O-]	587511628	QULASEQFLIBUCC-XMMPIXPASA-N	433.460	5.661	5	1	IKBF	
COc1ccc([N+](=O)[O-])cc1[C@@H](O)c1c(C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627526	ANTAWCACYFATDF-QGZVFWFLSA-N	448.319	5.512	5	1	IKBF	
Cc1c(-n2cccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cccc1[N+](=O)[O-]	587744978	IQOMLHYCWMPYGC-XUSGNXJCSA-N	444.304	5.219	5	1	IKBF	
COc1c([N+](=O)[O-])cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1[N+](=O)[O-]	2356861827	FOPKJWLSORSOOZ-UHFFFAOYSA-N	442.431	5.654	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@H](OCc2cc(F)ccc2F)c2ccc(Cl)cc2Cl)cn1	66078161	DCWUIPQSRZUJNL-KRWDZBQOSA-N	428.222	5.334	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1)CC2=O	587493967	VBPGSQQXRVUVMD-QHCPKHFHSA-N	449.528	6.419	5	1	IKBF	
Cc1ccc([C@@]2(c3ccc(Cl)c([N+](=O)[O-])c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587503818	GUKMUDHHVPGBOG-AREMUKBSSA-N	447.918	6.344	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)c1cccc3ccc4cccc2c4c13	587602876	JQHPVDNXPAXUQI-IRPSRAIASA-N	444.442	5.752	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587822238	JKMGGUGKQGPTMH-SXBQZSJRSA-N	448.335	6.331	5	1	IKBF	
Cc1c(-c2nc3cc(Br)c(C)c(C)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980260	UVUUZURXQADHIE-UHFFFAOYSA-N	439.107	5.588	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cnc(Cl)[nH]c-3n2)ccc1Sc1nc2ccccc2s1	587034913	JIFXMKPWSKAXSZ-UHFFFAOYSA-N	440.897	5.294	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cc(Br)cc([N+](=O)[O-])c3)nc3cccc1c23	587100819	ASDBUIQSSKYKAV-UHFFFAOYSA-N	431.245	5.784	5	1	IKBF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1F	587152205	XSHDFVYUDDFOIP-RUZDIDTESA-N	438.437	6.106	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc([N+](=O)[O-])cc3CC2)[C@H]1c1ccc(F)cc1	587343183	RYZDUXWPXNBVLD-UKILVPOCSA-N	433.435	5.116	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587699909	YTPVRENUKWOPBL-HYORBCNSSA-N	434.092	5.427	5	1	IKBF	
COc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)o1	962667066	VBKXRZLAYYHUQZ-AREMUKBSSA-N	426.472	5.766	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587716285	ZDWVSVLJZYBZOK-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587754616	ZJASOVMTTHUHFS-MQJDWESPSA-N	444.304	5.166	5	1	IKBF	
Cn1cccc1CN1CCc2sccc2[C@]1(c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1	962373672	NSXCJWRSISQTPR-JOCHJYFZSA-N	427.957	5.360	5	1	IKBF	
CCCCCC(=O)OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1	28824997	LIZVDKFKHNQSIB-UHFFFAOYSA-N	434.709	5.300	5	1	IKBF	
Cc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587143891	CANSZTARTPPTJR-UHFFFAOYSA-N	448.457	6.139	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc3cccc1c23	587209419	PKOVJAWSEZWYPH-UHFFFAOYSA-N	425.443	6.373	5	1	IKBF	
COc1cc(Cc2[nH]c3c(C)cc(Cl)cc3c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O	587627249	QUGFBWPMVBNJOG-UHFFFAOYSA-N	436.895	6.318	5	1	IKBF	
CCCCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-]	587744320	DDUFUAQRVLDSDK-ODXCJYRJSA-N	437.309	5.299	5	1	IKBF	
Nc1ccc2c3c1[C@]1(c4ccccc4CC[C@@H]1c1ccc([N+](=O)[O-])c4ccccc14)N(CC3)C2	962948644	BDQYKNKGOCJTBT-VAVYLYDRSA-N	447.538	5.676	5	1	IKBF	
Cc1cc(C)n(C2=N[C@H](c3cccc([N+](=O)[O-])c3)c3sc4ccc(Cl)cc4c3N2)n1	1857544307	CKYJJINNEHVQAS-GOSISDBHSA-N	437.912	5.695	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1)[C@@H](C2)C3=O	587423529	VAWFFZZPCOYGEN-MBSDFSHPSA-N	437.835	5.538	5	1	IKBF	
Nc1sc2c(c1C(=O)c1ccc3ccccc3c1)CCN(Cc1ccc([N+](=O)[O-])cc1)C2	27881240	SEWMTNRRVHCFAL-UHFFFAOYSA-N	443.528	5.181	5	1	IKBF	
CCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1	82150068	ATBJSZGQZVUGAW-UHFFFAOYSA-N	447.539	5.315	5	1	IKBF	
Cc1c(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979544	FMMOPYBNNAMJQZ-UHFFFAOYSA-N	432.221	5.821	5	1	IKBF	
Cc1nn(-c2cccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)c(C)c1Cl	587064544	CROZQMSYZGHANN-UHFFFAOYSA-N	446.692	5.357	5	1	IKBF	
CCC[C@@H](CC1(c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782161	QNULTEBEODDORQ-FQEVSTJZSA-N	449.551	6.141	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587824860	ZGOVDAXAGMGCKO-RXBISOJRSA-N	444.347	7.109	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@@H]2c3c(F)cccc3C[C@H]3CCCN23)c1	963098604	ISDPBKIXMGYSQG-MZNJEOGPSA-N	438.499	6.134	5	1	IKBF	
CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(Cl)c(Cl)c3)n2)cc1	64564712	OJEMFWLAXHZCFW-UHFFFAOYSA-N	433.255	5.137	5	1	IKBF	
Cc1c(Cl)ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc12	587118551	OTEHIPPUEMFOQE-UHFFFAOYSA-N	435.793	5.364	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587693138	DCFMMIVAHVWOFE-YPMLDQLKSA-N	427.701	5.142	5	1	IKBF	
COc1ccccc1CN[C@H]1C2CC[N+](C)(CC2)[C@H]1C(c1ccccc1)c1ccccc1	605588	QBVKHKPSAMYONA-JNSHEXFGSA-N	427.612	5.224	5	1	IKBF	
COc1ccc(/C=C2\SC(=O)N(Cc3c4ccccc4nc4ccccc34)C2=O)cc1	103185406	FLAXUCNGMHUAOV-UCQKPKSFSA-N	426.497	5.633	5	1	IKBF	
O=C1C[C@]2(CCc3cc(Br)c([N+](=O)[O-])cc32)Oc2c1ccc1c2CCCC1	587497127	KLRCSEMFLMMPER-NRFANRHFSA-N	428.282	5.043	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587549768	RNDMDFHCMDCJJZ-YLJYHZDGSA-N	431.322	5.022	5	1	IKBF	
COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3c(C)cc(Cl)cc23)cc([N+](=O)[O-])c1O	587626088	CUIHJIUTJPUYLT-UHFFFAOYSA-N	436.895	6.318	5	1	IKBF	
Cc1nc(-c2cnc(NCc3cccc(Cl)c3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163564	LPQTUGCPKYIKME-UHFFFAOYSA-N	435.871	5.589	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1cc(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O	238786233	RMTFVNHHDBAUOU-VCHYOVAHSA-N	448.559	6.807	5	1	IKBF	
Cc1ccc(COc2ccc(-c3cc4c5c(cccc5n3)CC4)cc2Cl)cc1[N+](=O)[O-]	587209836	ZVPHXKXKWBYLIE-UHFFFAOYSA-N	430.891	6.449	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@@](Cc2ccccc2[N+](=O)[O-])(C2CC2)[C@H]1c1ccc(F)cc1	587330914	CGAZRWXBTUMFMY-ZCYQVOJMSA-N	433.435	5.190	5	1	IKBF	
O=C(Cc1cccc2ccccc12)N1CCN(c2nc3ccccc3c3ccccc23)CC1	1772590777	TYCLNTBQJUZILL-UHFFFAOYSA-N	431.539	5.433	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(-c2ccccc2)cc1	49807814	QREDJWIIDQVKDI-SANMLTNESA-N	428.532	6.896	5	1	IKBF	
CCCCN1CCCC[C@H]1C[C@H](O)c1cc2ccccc2c2cc(Br)ccc12	221611556	SETPTGYXCIPWTI-CPJSRVTESA-N	440.425	6.834	5	1	IKBF	
Cc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)s2)cc1	299831435	PTJVKBKUCAWKNU-UHFFFAOYSA-N	432.461	5.466	5	1	IKBF	
c1ccc(CCCn2cc(CNc3c4ccccc4nc4c3oc3ccccc34)nn2)cc1	1772570979	SFKITRAZBPGFNQ-UHFFFAOYSA-N	433.515	5.971	5	1	IKBF	
FC(F)(F)c1ccc(-c2c3ccccc3nc3cc4ccc(C(F)(F)F)cc4cc23)cc1	1772602912	XJSJHLTYAPIOKX-UHFFFAOYSA-N	441.374	8.246	5	1	IKBF	
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)N(c1ccccc1)C3=O	1858280	ZBZAJZYSWLQWLY-UHFFFAOYSA-N	429.479	5.777	5	1	IKBF	
COCCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174129	FDWDECMKEUURRW-UHFFFAOYSA-N	445.479	5.131	5	1	IKBF	
O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1	103279983	ZQILZUIFOHLKHJ-JOMKWTIYSA-N	436.616	5.445	5	1	IKBF	
O=C1C[C@H](c2ccccc2OCc2ccc([N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587513251	QYDNRBLMKAWPRN-RUZDIDTESA-N	429.472	5.759	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587692774	LQBMBNBPFMXOER-YPMLDQLKSA-N	427.701	5.338	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)cc(Cl)c2)cc1NN1CCCCC1	15936807	UAWFXOWJRYHDJQ-UHFFFAOYSA-N	427.244	5.415	5	3	IKBF	
CCCC[C@@H](c1nc2ccccc2[nH]1)N(C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]	72138548	GVHVUJWYHRXYLN-QHCPKHFHSA-N	428.492	6.049	5	3	IKBF	
CCOc1cc(/C=C\c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc(Br)c1OC	586976805	BXUZWZFEZZMAFM-WAYWQWQTSA-N	432.274	5.120	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Br)c(C)c3[nH]2)cc([N+](=O)[O-])c1	587136405	ZVERFWJFFJDSSY-UHFFFAOYSA-N	440.272	6.324	5	1	IKBF	
CC(C)(C)OC(=O)Nc1c(-c2ccc(Br)cc2)[nH]c2cccc([N+](=O)[O-])c12	587643694	INZKYPXXFQHMRV-UHFFFAOYSA-N	432.274	5.853	5	1	IKBF	
CC(C)CCOc1cc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2cc1Br	587270408	NZEWHVRLJNFLJD-UHFFFAOYSA-N	432.318	5.444	5	1	IKBF	
CC(C)CCCCCCCCCCCCCCCCCc1nc2cc([N+](=O)[O-])cnc2[nH]1	587957776	UHYZIOKSHGOZIC-UHFFFAOYSA-N	444.664	8.306	5	1	IKBF	
CCCC[C@H](CC)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1	13660892	RNUVUMIVCMHQOA-ZDUSSCGKSA-N	438.509	6.168	5	3	IKBF	
Cc1cnc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174304	GUXWBIBGAUWBRB-ZXUOCUECSA-N	433.512	5.498	5	1	IKBF	
COc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc(Cl)c1OCC(C)C	587045845	GQANMIFWRGWZAU-UHFFFAOYSA-N	432.911	6.023	5	1	IKBF	
C[C@@]1(Cc2c([N+](=O)[O-])ccc(F)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335951	RWXZVYZYQANTAY-OFNKIYASSA-N	443.377	5.078	5	1	IKBF	
CN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1	1772657191	DIDFJEDPZQLIJN-UHFFFAOYSA-N	447.600	6.192	5	1	IKBF	
Cc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586879333	HGVXVCKAMSKYFI-UHFFFAOYSA-N	428.491	7.210	5	1	IKBF	
COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104795	JIJRWMRBTJCPBO-DEDYPNTBSA-N	436.423	5.068	5	1	IKBF	
C[C@]1(c2cc3ccccc3c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602591	KDRGPVBTIKZIDT-GGXMVOPNSA-N	432.475	6.576	5	1	IKBF	
C(=C/c1nc2cc3nc4ccccc4nc3cc2[nH]1)\c1ccc(OCc2ccccc2)cc1	587785245	ZNFJPGPGANBWJM-NTCAYCPXSA-N	428.495	6.409	5	1	IKBF	
Cc1ccc(-c2noc(Cn3c4ccccc4c(=O)c4cc(Br)ccc43)n2)cc1	653746385	BKHCXUYTGGIHLH-UHFFFAOYSA-N	446.304	5.324	5	1	IKBF	
CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](CC)(CC)CC)cc1	1857537076	BZKPTQVAYDOBFZ-UHFFFAOYSA-N	436.616	6.652	5	1	IKBF	
C[C@H]([C@@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)N(C)C	28345059	ATRBKKFCGWCOAE-CJAUYULYSA-N	430.508	5.063	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](C)(Cc1ccc(OC(F)(F)F)cc1[N+](=O)[O-])CC2=O	587464409	POHXYPSDETVQMH-HXUWFJFHSA-N	439.386	5.118	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(COc3cc(F)ccc3[N+](=O)[O-])o1)CC2=O	587466372	KWFNDZAQVLBXAW-JOCHJYFZSA-N	441.411	5.271	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CSc2ccccc2[N+](=O)[O-])N1	587848563	XPZPQMURWGGEPC-ZMZPIMSZSA-N	425.323	5.038	5	1	IKBF	
CC(C)CCCCCCCCCCCCCCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1	587957809	VTCJREQCJDPBTL-UHFFFAOYSA-N	443.676	8.911	5	1	IKBF	
O=[N+]([O-])c1cccc([C@]2(c3ccc(F)cc3)c3ccsc3CCN2Cc2ccco2)c1	962705081	JRTXMDVKHPXGIM-XMMPIXPASA-N	434.492	5.739	5	1	IKBF	
O=C(CCc1c[nH]c2ccccc12)N1CCN(c2nc3ccccc3c3ccccc23)CC1	1772657124	BEDAKFHBGLAENW-UHFFFAOYSA-N	434.543	5.151	5	1	IKBF	
O=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3cc(OCc4ccccc4)ccc3c21	13534992	SRXURAFRZBACMR-UHFFFAOYSA-N	431.451	5.418	5	1	IKBF	
CN(C)C(=O)[C@H]1CON(Cc2ccccc2)[C@H]1c1ccc2ccc3cccc4ccc1c2c34	84602982	CMXOMGYXUOUNDZ-LSYYVWMOSA-N	434.539	5.777	5	1	IKBF	
Clc1cccc(-c2nc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cs2)c1Cl	587015627	SVQLZNYKBRNSSH-UHFFFAOYSA-N	448.338	6.757	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc(-c4ccccc4[N+](=O)[O-])s3)nc3cccc1c23	587207624	HPOSPQLQWIKZIC-UHFFFAOYSA-N	434.476	6.750	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(Cl)cc([N+](=O)[O-])c3O)nc3c2oc2ccccc23)c1	587356885	BLVOZOMHYVSEPY-UHFFFAOYSA-N	446.846	6.591	5	1	IKBF	
C[C@H]1CC[C@@H]2Oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@@H]2C1	4149948	OPSSAWZOAYLHQW-DVXDUOKCSA-N	438.505	5.213	5	1	IKBF	
Cc1cccc(Cl)c1Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12	95559283	CDCBRPXZVGDHMP-UHFFFAOYSA-N	433.942	8.013	5	1	IKBF	
CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O	145741221	FUIUCBAOBOEADA-ZPZIOZIESA-N	430.632	8.550	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587746379	JRFPHOFGNMEVAU-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
COc1c(O)cc2oc3cc4occc4c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C	1857628251	IAMBUMUTXYNFKH-OVCLIPMQSA-N	434.488	6.347	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c2cc1[N+](=O)[O-]	587047117	BXZUZMYXUZEURU-UHFFFAOYSA-N	429.219	6.020	5	1	IKBF	
O=C(Nc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1)c1ccc(F)cc1	587162314	ARSWGAMBSDUKNV-UHFFFAOYSA-N	433.446	5.718	5	1	IKBF	
Cc1sc2c(c1C)CCN[C@@H]2c1cn(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc12	963018273	FJLPUODRCCKOOS-LJQANCHMSA-N	427.526	5.246	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587150291	BXEBSXDJCSGBAW-QGZVFWFLSA-N	441.260	5.574	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(F)cc(Br)c4[nH]3)c2)cc1	587272015	NCXMGPTWMHIHCR-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](C)(Cc1ccc(OC(F)(F)F)cc1[N+](=O)[O-])CC2=O	587464408	POHXYPSDETVQMH-FQEVSTJZSA-N	439.386	5.118	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587830194	UAXUYDGCRFAIAN-SHZVTRLKSA-N	446.319	5.869	5	1	IKBF	
COc1ccc(C2=Cc3ccc(F)cc3[C@H](CC(C)=O)N2c2ccc([N+](=O)[O-])cc2)cc1	653795246	KFBIHVXZCFGZDK-VWLOTQADSA-N	432.451	5.781	5	1	IKBF	
CCCN1[C@H](c2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)c2ccccc2C[C@H]1C	963241897	OLASBYVMFMUOFE-WINIVTDRSA-N	425.532	6.285	5	1	IKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)O	2356706335	BYAHRWHPJGQKPV-HHHXNRCGSA-N	448.647	7.578	5	1	IKBF	
C[C@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118914033	KWEWGNPMETZMTR-GJAZBXDESA-N	448.756	5.880	5	1	IKBF	in-vitro
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544138	LZHNOQDHESKLKR-SIKLNZKXSA-N	425.824	5.221	5	1	IKBF	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1c2ccccc2COc2ccc([N+](=O)[O-])cc21	13735266	FJOMUBRSENJMKH-RUZDIDTESA-N	444.531	6.505	5	1	IKBF	
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2	34621453	HSCAIOKABWDDAY-UHFFFAOYSA-N	446.586	5.279	5	1	IKBF	
COc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1ccccc1	96285589	YWZBKJRTJCXYQT-UHFFFAOYSA-N	445.519	5.235	5	1	IKBF	
O=[N+]([O-])c1ccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	140145774	IEAJIOYCAZAKHN-FTJBHMTQSA-N	435.568	5.132	5	1	IKBF	
N=C(N)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1	587038985	WIRYEYFXHCVXFB-UHFFFAOYSA-N	446.517	5.183	5	1	IKBF	
Cc1ccc2c3c(c4c(nc13)CC(=O)C[C@H]4c1ccc([N+](=O)[O-])cc1)-c1ccccc1C2=O	587097407	HAZOIEJMFLQXMR-NRFANRHFSA-N	434.451	5.310	5	1	IKBF	
C[C@]1(c2c3ccccc3cc3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354895	OXIAGKFEXXWNLI-FIBWVYCGSA-N	448.493	7.112	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(O)cc3O)c(-c3ccc(Br)cc3)c12	587644158	OLXOTWKRWDIIAX-UHFFFAOYSA-N	425.238	5.584	5	1	IKBF	
COc1ccc2c(c1)[C@@](c1ccccc1)(c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)C)CC2	962095470	YYVSIAREJDKFFG-RUZDIDTESA-N	436.939	5.815	5	1	IKBF	
CCN(CC)CC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338487	BBBXCFBUKUALHX-NRFANRHFSA-N	443.431	6.796	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1cc([N+](=O)[O-])ccc1Cl)CC2=O	587462653	QFAUGEDZECBGQN-OAQYLSRUSA-N	426.856	5.404	5	1	IKBF	
CCC[C@H](CC1(c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782164	QNULTEBEODDORQ-HXUWFJFHSA-N	449.551	6.141	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ccc4ccccc4c3c2)N1	587815609	OAAGOERPFKBPJN-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc3ccc(O)c1c23	586994227	QRWGEVOFUXNKNE-UHFFFAOYSA-N	441.442	6.078	5	1	IKBF	
COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccccc3)cc1[N+](=O)[O-])N(C)[C@@H](C)C2	962571776	OVGNSLRXOWHNFI-QLXKLKPCSA-N	448.519	5.157	5	1	IKBF	
CCN(CC)CCNc1ccc(OCc2ccccc2)c2sc3ccccc3c(=O)c12	100823263	IVQWJKQMCNESBR-UHFFFAOYSA-N	432.589	5.747	5	1	IKBF	
CC(=O)NCCO[C@H]1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C	103076830	HFHJOKAKCWOWJX-RVSJASMMSA-N	440.543	5.457	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1cc2cc(SC)ccc2c2cc(SC)ccc12	169327310	YGPOSCMASBBWMP-SANMLTNESA-N	441.706	7.372	5	1	IKBF	
Clc1ccccc1OCc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587062805	AQVOQHGHQSHKKW-UHFFFAOYSA-N	436.902	6.559	5	1	IKBF	
COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCC(C)C)cc1	774495	KMWSZFJTQVCGPE-UHFFFAOYSA-N	443.887	5.355	5	1	IKBF	
CC(=O)Oc1cccc2nc3c(OC(C)=O)ccc(C/C=C(\C)CCC=C(C)C)c3nc12	84687782	PCGWNGWRZPYWHR-SFQUDFHCSA-N	432.520	5.869	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c1)O2	587391318	UZTLVIHRGSZKEX-XMMPIXPASA-N	446.503	6.282	5	1	IKBF	
Cc1[nH]c2cc(F)ccc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O	587635740	MIIYFIMBRJLDCS-PKTZIBPZSA-N	444.418	5.074	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587743822	BVSKWQOLORSUAQ-YEJXKQKISA-N	444.304	5.219	5	1	IKBF	
CC(C)CN(CC(C)C)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc([N+](=O)[O-])cc1	82149992	BNLQTEWMWYPIMH-UHFFFAOYSA-N	439.560	5.161	5	1	IKBF	
Cc1nn(-c2cccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)c(C)c1Cl	587064618	FISHAANAUSKWPF-UHFFFAOYSA-N	446.692	5.357	5	1	IKBF	
COc1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(OC)c([N+](=O)[O-])c1	587260969	NDZHAUICDGCTRT-UHFFFAOYSA-N	435.280	5.193	5	1	IKBF	
Cc1c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cccc1[N+](=O)[O-]	587575071	ICISXNNGQUJQSI-RDGATRHJSA-N	442.427	5.102	5	1	IKBF	
Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1F	71316875	RUPDNWMDBOSZPV-UHFFFAOYSA-N	431.470	6.202	5	1	IKBF	
COc1ccc(-c2csc(-c3ccc(-c4ccccc4[N+](=O)[O-])c(C(=O)O)c3)n2)cc1	205017459	DIGXHURTVBQAEP-UHFFFAOYSA-N	432.457	5.759	5	1	IKBF	
O=[S@](Cc1nc2c3cccnc3c3ncccc3c2[nH]1)C(c1ccccc1)c1ccccc1	586961274	UCCKTKIAWASOIU-MGBGTMOVSA-N	448.551	5.698	5	1	IKBF	
CCc1ccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1Br	586976927	IZTTUFDFCZURPL-UHFFFAOYSA-N	425.080	5.226	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(F)c(Br)ccc4[nH]3)cc2)cc1	587272155	OMQQOZCNZGPSEC-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c1)CC2=O	587472846	NHNHMLLJBIPELC-QFIPXVFZSA-N	449.459	5.244	5	1	IKBF	
O=C1C[C@H](c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587510240	XWKKSCIFLLCEAG-XMMPIXPASA-N	449.890	6.626	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c(O)c2)cc1OC	587927059	NDHFFOCOXXJJRE-UHFFFAOYSA-N	425.828	5.181	5	1	IKBF	
O=[N+]([O-])c1ccc(C[C@@]2(C(F)F)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1	962638593	LKPPPZAXJMLNHH-BVAGGSTKSA-N	449.501	5.045	5	1	IKBF	
Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2ccc(Cl)cc2Cl)c1O	29234122	GOLOFVSBTKJMKL-UHFFFAOYSA-N	445.258	5.399	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2ccc(-c3cnnc(N4CC[C@@H](c5cccc(Cl)c5)C4)n3)o2)c1	103226944	PNCZXFRYZXZUAI-QGZVFWFLSA-N	447.882	5.354	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc2cc1Cl	586998960	UJDRIAQLTQYHNY-SOFGYWHQSA-N	444.672	6.317	5	1	IKBF	
O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c5c(ccc4[nH]3)CCCC5)cc2)nc1C(F)(F)F	587117378	CLGGVXIIQKFPCF-UHFFFAOYSA-N	441.413	5.281	5	1	IKBF	
CCc1cnc(-c2cnc(NCc3ccc(C)cc3)nc2-c2cccc([N+](=O)[O-])c2)s1	82163861	HZOFHVCRLIDBRO-UHFFFAOYSA-N	431.521	5.658	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3ccc(C)cc3)nc2-c2cccc([N+](=O)[O-])c2)s1	82163957	UDIYRNRVRCKIEC-UHFFFAOYSA-N	445.548	5.701	5	1	IKBF	
O=C1COc2ccccc2N1CCCn1cc(-c2cc3ccccc3c3ccccc23)nn1	299821740	KROARCCLNBGGMM-UHFFFAOYSA-N	434.499	5.067	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cn2)cc1	587575634	JXNIGNGMGMWGGR-RCZVLFRGSA-N	440.411	5.065	5	1	IKBF	
Cc1ccc(-c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)o2)c([N+](=O)[O-])c1	587746085	IZWQPHHNLVGYDU-LAJNKCICSA-N	445.288	5.688	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)Nc1cccc([N+](=O)[O-])c1	587867226	VFTHWUUQPRABDM-UHFFFAOYSA-N	436.415	5.121	5	1	IKBF	
O=[N+]([O-])c1cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1Cl	962959292	QYSUUIIOHORZRK-GOSISDBHSA-N	426.822	5.008	5	1	IKBF	
CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	3793055	AQVOTCCORNBNKJ-SOPGZXPBSA-N	430.633	6.061	5	1	IKBF	
CC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(Cl)c(Cl)c3)n2)cc1	64553018	CXBWFAAAJSABKS-UHFFFAOYSA-N	432.311	6.476	5	1	IKBF	
CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	103201817	IKJNZRLIIBLRBS-LJQANCHMSA-N	444.274	5.859	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2c2ccccc2[N+](=O)[O-])cc1	103214472	MVTKNQUAVJUCHQ-VWLOTQADSA-N	438.443	6.012	5	1	IKBF	
CCCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-]	587575055	HUVKKXHFWMPATF-URXFXBBRSA-N	435.432	5.182	5	1	IKBF	
CCOc1cc([C@H](C)[N+](=O)[O-])c(OCC)n1CCOc1cc(C)c(Cl)cc1C(C)C	587942755	AGLZJMXPTRECQV-INIZCTEOSA-N	438.952	5.787	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12	169337920	UMJBBMYHYLHFNX-AUUYWEPGSA-N	442.308	6.884	5	1	IKBF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cc2F)c1	587142973	IOYQIDBJXROOGZ-UHFFFAOYSA-N	432.238	6.260	5	1	IKBF	
CC(C)c1ccc([C@H](C(=O)O)c2c(-c3ccc(Cl)cc3)[nH]c3cccc([N+](=O)[O-])c23)cc1	587645220	ZXLNEFPESLAWHM-NRFANRHFSA-N	448.906	6.736	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587746102	JAAPCTLWDFBATN-LAJNKCICSA-N	442.288	5.182	5	1	IKBF	
O=C(O)CCCCCCCCCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1	587957900	ZXAAACKRFDNFTD-UHFFFAOYSA-N	432.568	6.578	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1cc(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	15120705	NJUOFNWUQROAJI-VCHYOVAHSA-N	448.559	6.807	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1cccc2ccc3cccc(Br)c3c12	169337257	VFVHAYHTJSUSLX-QFIPXVFZSA-N	428.414	6.691	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587748673	BAURNELOIBEDEC-XUSGNXJCSA-N	442.288	5.182	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3cccc(F)c3)nc2-c2cccc([N+](=O)[O-])c2)sc1C	82163774	NZTUZWRYJMLZJG-UHFFFAOYSA-N	449.511	5.586	5	1	IKBF	
COc1cc2c3c(c1)O[C@@]1(CCCc4c1cc1ccc5cccc6ccc4c1c56)[C@@H](C2)C3=O	587447230	OBUVBIXBADILHW-QABMSTFYSA-N	430.503	6.572	5	1	IKBF	
O=c1c2ccccc2[nH]c2c(-c3c(-c4ccc(F)cc4)[nH]c4ccccc34)c3ccccc3n12	473082501	IWUIPMKLZXCXLV-UHFFFAOYSA-N	443.481	6.888	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1F	587139651	NSJZCRXYVLQYEB-UHFFFAOYSA-N	449.461	5.456	5	1	IKBF	
C[C@]1(c2cc(Cl)ccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327199	FQOMUOSRULBVMZ-RBBKRZOGSA-N	427.815	5.367	5	1	IKBF	
Cc1cc2c(cc1F)[C@H](c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1)NCC2	962150301	YVLRSGJWYMTKFE-OAQYLSRUSA-N	437.437	5.056	5	1	IKBF	
COCCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163460	NBWGIIKLDXCJMF-UHFFFAOYSA-N	447.520	5.291	5	1	IKBF	
O=c1c2c(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)cc2[nH]n1-c1ccc([N+](=O)[O-])cc1	473245041	SZLKEGXAXUTDSN-UHFFFAOYSA-N	443.409	5.839	5	1	IKBF	
O=C(N[C@@H](c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccccc1	587221183	FVWATUMWVAZCLK-NRFANRHFSA-N	429.483	5.179	5	1	IKBF	
CCCOc1cc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc2cc1Br	587264210	DGWNHSVDIAAEGV-UHFFFAOYSA-N	442.269	5.949	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587693137	DCFMMIVAHVWOFE-XTZNXHDOSA-N	427.701	5.142	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587750514	ILMVSFHBSHPCQO-GIPWTMENSA-N	431.261	5.380	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cc([N+](=O)[O-])cnc2[nH]1	587959683	NCZDXRDBSLTULS-WWMAXSSBSA-N	448.611	7.720	5	1	IKBF	
Cn1c2c3ccccc3nc-2c(-n2c3ccccc3c3nc4ccccc4cc32)c2ccccc21	13411589	AAUYVWYMLDVLOW-UHFFFAOYSA-N	448.529	7.477	5	1	IKBF	biogenic,in-vitro
COc1ccc(-c2cc(Oc3cccc([N+](=O)[O-])c3)nnc2-c2ccc(OC)cc2)cc1	26404064	GHRIGRDDHLHSSG-UHFFFAOYSA-N	429.432	5.528	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587747877	QSQSOPNHHUKGQK-BIBXISHDSA-N	431.261	5.380	5	1	IKBF	
Cc1cccc(C)c1[C@@H]1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21	45302554	YVEMDDOMFADDOG-INIZCTEOSA-N	449.532	5.093	5	1	IKBF	
FC(F)(F)c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(Br)cn1	587115984	IFSOKXFSTDXJEL-UHFFFAOYSA-N	442.238	6.713	5	1	IKBF	
CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587191773	ZDRCNFZWAVXOMJ-HSZRJFAPSA-N	439.519	5.616	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1	587610347	FMZBKDWXCLJRSB-ZJSXRUAMSA-N	445.452	5.732	5	1	IKBF	
CCCOCCCNc1ncc(-c2nc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174061	KGLUALQTHXQLAT-UHFFFAOYSA-N	449.536	5.557	5	1	IKBF	
O=[N+]([O-])c1ccccc1/C=C/C[C@H]1C[C@@H]([C@@H](O)c2ccccc2)CO[C@@H]1c1ccccc1	96921351	QTABDXLCASNZAF-ZPISJIGPSA-N	429.516	6.126	5	1	IKBF	
Cc1cc2[nH]c(-c3cc4ccccc4n3CCOc3ccccc3Cl)nc2cc1[N+](=O)[O-]	587064036	JXKOXZFJULZCOJ-UHFFFAOYSA-N	446.894	6.134	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cccc([N+](=O)[O-])c4[nH]3)c(Cl)cc12	587077851	AUCLEKYKBVEJIO-LLVKDONJSA-N	427.844	5.323	5	1	IKBF	
O=C1C[C@@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587510422	KQGDFEZTPHAUHF-GBXCKJPGSA-N	436.464	5.444	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1C(=O)O	963242950	QTJODVDWLZPNBT-PPHZAIPVSA-N	444.531	5.550	5	1	IKBF	
O=C(O)c1cc(-c2nc(-c3cccc(Cl)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]	204999596	ORXGFRNEQDCIKZ-UHFFFAOYSA-N	436.876	6.404	5	1	IKBF	
Clc1ccc(-c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)ccc2Cl)cc1	587047990	OSUUXFCJIAFZHG-UHFFFAOYSA-N	439.345	8.510	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c12	587162532	CTQSIETUJUNXHO-JLHYYAGUSA-N	444.285	6.023	5	1	IKBF	
COc1cccc(-c2cc(-c3ccc(O)c([N+](=O)[O-])c3O)nc3c2oc2ccccc23)c1	587364055	ZSWICIYHJXYIDK-UHFFFAOYSA-N	428.400	5.643	5	1	IKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544137	LZHNOQDHESKLKR-KNQAVFIVSA-N	425.824	5.221	5	1	IKBF	
CC[N+](CC)(CO)CCCCCCCCCCCCCCCC[N+](CC)(CC)CO	58538390	DCLLVWDQLOKZJM-UHFFFAOYSA-N	430.762	6.061	5	1	IKBF	
CCCCCc1nc(-c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174092	PUMFUPRQYDRXLF-UHFFFAOYSA-N	435.528	6.102	5	1	IKBF	
CCOP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC	169346754	WDRXORCBTBXQBX-UHFFFAOYSA-N	442.412	5.562	5	1	IKBF	
COC(=O)c1ccc(Oc2ccc3nc(/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)[nH]c3c2)cc1	587048884	ZTUOJINDKBGZJH-QDEBKDIKSA-N	449.850	5.874	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587846448	HNIFXMDAMHMVFK-PRWKNARSSA-N	447.329	5.849	5	1	IKBF	
O=c1cc(N2CCN(c3ccc(Br)cc3)CC2)c2ccc3ccccc3c2o1	1857580998	QIBWBIORGGAARE-UHFFFAOYSA-N	435.321	5.035	5	1	IKBF	
O=C(NC1CCCC1)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	773448	LYOIMCJYEWIECV-UHFFFAOYSA-N	429.835	5.382	5	1	IKBF	
COc1cc(/C=C/c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc(Cl)c1OCC(C)C	587046543	ITBCHSSKBWJRTM-SNAWJCMRSA-N	446.847	5.247	5	1	IKBF	
C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccccc1Cl	40776247	NLHDZLKWYSTXCO-UHFFFAOYSA-N	444.451	7.263	5	1	IKBF	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103934706	FULBDKJGPMWCPB-NSYGIPOTSA-N	445.906	6.877	5	1	IKBF	
O=[N+]([O-])c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1noc(-c2ccc(O)cc2)n1	473153347	ARNMXMNAFFJSQF-UHFFFAOYSA-N	443.337	5.829	5	1	IKBF	
C[C@@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130374	STBSQIWOAFWWQG-BYPYZUCNSA-N	426.157	5.459	5	1	IKBF	
CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587278840	AAUQTARUGSJVCP-LIJGZOPESA-N	449.591	8.669	5	1	IKBF	
CCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	71715469	CJZOGPPJNQBBJJ-UHFFFAOYSA-N	447.375	5.276	5	1	IKBF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)C1	82148632	HAFSGRSAYOIKMS-DLBZAZTESA-N	437.544	5.057	5	1	IKBF	
O=C(O)c1cc(-c2nc(-c3ccc(F)c(F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]	205070076	HOGIIWYEMLBZFV-UHFFFAOYSA-N	438.411	6.029	5	1	IKBF	
O=[S@](Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)C(c1ccccc1)c1ccccc1	586958185	DWBKPRGPYFTKOL-MGBGTMOVSA-N	448.551	5.698	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587577281	RTGCJMCTDMNESY-ZJSXRUAMSA-N	430.416	5.049	5	1	IKBF	
COc1cc2cc(C(=O)CCC3CC[N+](C)(C[C@H]4CCCCO4)CC3)sc2cc1OC	13818053	TWZAUOZTEOEZPS-RXJRQCNISA-N	446.633	5.307	5	1	IKBF	
Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2[nH]1	40395498	QIDZNFSJMSQUNP-UHFFFAOYSA-N	441.491	5.299	5	1	IKBF	
C[C@H]1C[C@H](C)CN(c2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	82163684	UCUHQQUBYLUQPC-HOTGVXAUSA-N	445.548	5.811	5	1	IKBF	
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587533661	UMRNGQVEKHVBSD-XMMPIXPASA-N	445.540	6.640	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1	587579073	YDQNNDCBWLRBCI-OZXSUGGESA-N	439.423	5.206	5	1	IKBF	
O=c1c2ccccc2c2ccccc2c(=O)n1-c1cccc2c1ccc1c3ccccc3ccc21	45335792	XKLQVELGUHTGQI-UHFFFAOYSA-N	449.509	6.964	5	1	IKBF	
C[C@H](CCC[C@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261129691	KWEWGNPMETZMTR-NDFUPEOCSA-N	448.756	5.880	5	1	IKBF	in-vitro
FC(F)(F)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(C(F)(F)F)c1	587095163	RCZWNZPVPKUVCN-UHFFFAOYSA-N	430.351	7.574	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2cccc([N+](=O)[O-])c2)n1	587576782	PQPAINJYERJJHY-WIOPSUGQSA-N	440.411	5.065	5	1	IKBF	
COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(C(=O)O)cccc12	587638781	VKOLTDQYEULOJJ-UHFFFAOYSA-N	432.388	5.055	5	1	IKBF	
CC1(C)C=Cc2c(c(O)cc3c2oc2oc4c5c(cc(O)c4c(=O)c23)OC(C)(C)CC5)O1	15217400	HEJQAGASOIXAKR-UHFFFAOYSA-N	434.444	5.391	5	1	IKBF	biogenic,in-vitro
FC(F)c1nc(-c2ccccc2)sc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587129284	WBVVUJQMVKNUMW-UHFFFAOYSA-N	429.455	6.387	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587826104	GIPCWKAUOYTEGK-ZJWNCGCPSA-N	446.319	5.869	5	1	IKBF	
CCCCOCCC12C[C@H]3C[C@H](C1)CC(CCO[P@@](=O)(O)OCC[N+](C)(C)C)(C3)C2	102151576	KYJAOBHFXDNLOI-KBFCKHRLSA-O	446.589	5.010	5	1	IKBF	
CC1(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21	587341018	IOFXFAKAKXAICQ-RDGATRHJSA-N	433.435	5.375	5	1	IKBF	
COc1cccc(-c2c(C)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1	587358286	QXFVTEHFCZOGNN-UHFFFAOYSA-N	444.874	7.194	5	1	IKBF	
CCCCNC(=O)Nc1nc(-c2ccc(OC)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1	1772647598	WMNBPGQBHOWNGO-UHFFFAOYSA-N	426.498	5.316	5	1	IKBF	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(O)CC(C)(C)CC2=N1	19229231	TVFWKXADZXPGNE-OAQYLSRUSA-N	440.496	5.231	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3ccccc3c3ccccc23)N1	587815838	QMHADJMLAHOAGV-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
COc1ccc2[nH]c3ccccc3c(=NCc3ccc(C(=O)Nc4ccccc4)cc3)c2c1	1857571274	KSWSTELOHFCUJJ-UHFFFAOYSA-N	433.511	5.683	5	1	IKBF	
CC[C@@H](C)Nc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174709	WSDHFWSYYNDGAJ-OAHLLOKOSA-N	431.521	6.053	5	1	IKBF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)C[C@H]2CCCC[C@@H]21	587026249	KMWOPEPIKRIZTF-FMEYXAORSA-N	444.944	5.261	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc12	587083356	PWTZWQMWSNJHES-UHFFFAOYSA-N	438.068	5.756	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc1)CC2=O	587473418	UPEDAXPMTFMSAQ-HSZRJFAPSA-N	447.443	5.179	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587747699	PKIGQSZQUXGIMA-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
O=[N+]([O-])c1cc([C@@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)ccc1Cl	17249370	MATVFXPTQKSTKC-RGHJJJJLSA-N	437.927	5.910	5	1	IKBF	
C[C@@]1(c2ccc(Cl)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331946	QFCGOUOAHJAWDV-UNMCSNQZSA-N	427.815	5.367	5	1	IKBF	
COc1c(CC=C(C)C)cc2c(=O)c3c(OC)c4c(cc3oc2c1OC)O[C@@H](C)C4(C)C	2356786193	ZIFURRONLKVBFN-AWEZNQCLSA-N	438.520	5.539	5	1	IKBF	
O=[N+]([O-])c1ccc([C@H]2CC(c3cccc4ccccc34)=NN2c2ccc([N+](=O)[O-])cc2)cc1	103215852	MPMBAEFJMDSSAB-RUZDIDTESA-N	438.443	6.012	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2)cc1	587272268	LVQKHNPSRGZOKZ-UHFFFAOYSA-N	445.660	5.741	5	1	IKBF	
Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2	45506069	VAPZLALZVFFBOU-UHFFFAOYSA-N	442.623	5.448	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12	169337917	UMJBBMYHYLHFNX-KUHUBIRLSA-N	442.308	6.884	5	1	IKBF	
C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cccnc5)cc4c32)ccc1C	209010238	ZFKUIXUALOAFLP-UHFFFAOYSA-N	432.483	5.034	5	1	IKBF	
Clc1cc(Cl)cc(-c2nc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cs2)c1	587015029	CHWARPHNRMFCKO-UHFFFAOYSA-N	448.338	6.757	5	1	IKBF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]21C=C(Nc2ccccc2[N+](=O)[O-])CC(C)(C)C1	963579397	IMJDISSSNJWRPN-CPJLOUKISA-N	437.540	5.158	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1	1857652481	SJSCSHMEESHRQQ-UHFFFAOYSA-N	441.327	6.878	5	1	IKBF	
Cn1c2nc3ccccc3c-2c(NCCCNC(=O)Nc2ccccc2)c2cc(F)ccc21	103081035	JOSHHVFQAVLXLP-UHFFFAOYSA-N	441.510	5.594	5	1	IKBF	
O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3cccc([N+](=O)[O-])c3)n2)CC1	299829447	VAUXKFKEAAIYEI-SAABIXHNSA-N	432.480	5.022	5	1	IKBF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587122139	RTWOJLZICGBHEO-UHFFFAOYSA-N	445.404	6.082	5	1	IKBF	
CC1CCC2(CC1)Oc1c(I)cc(C(C)(C)C)cc1C[N+]2(C)C	40511547	ZJQORTOBFUCDKW-UHFFFAOYSA-N	428.378	5.464	5	1	IKBF	
O=[N+]([O-])c1cnc(Nc2ccc3ccccc3c2)nc1Nc1ccc(Cl)c(Cl)c1	64499191	PWAPPNCWHHLYBM-UHFFFAOYSA-N	426.263	6.332	5	1	IKBF	
CC[C@@H](C)Nc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2cccc([N+](=O)[O-])c2)n1	82163786	IJDXCCZEDZIWQK-OAHLLOKOSA-N	429.480	5.893	5	1	IKBF	
CC(C)=CCOc1ccc2c(=O)c3c(OCC=C(C)C)cc(OCC=C(C)C)cc3oc2c1	84758206	ITYKFARKGGXMCA-UHFFFAOYSA-N	448.559	6.981	5	1	IKBF	
O=c1cc(COc2ccc(I)cc2)c2c(ccc3ccccc32)o1	103264162	PBGJPNZJCIRIFM-UHFFFAOYSA-N	428.225	5.130	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(Sc5ccccc5)cc4[nH]3)c2)cc1	587271861	JXUDDTGHLYAACC-UHFFFAOYSA-N	439.496	7.082	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])[C@@H]1c1ccc(F)cc1	587333052	HKXWWORXHWYDDC-UFKXBGGNSA-N	447.462	5.580	5	1	IKBF	
O=[N+]([O-])c1ccc2c(-c3ccc(F)cc3)c(-c3ccc(Br)cc3O)[nH]c2c1	587646216	XHYLCXUVMWEKQR-UHFFFAOYSA-N	427.229	6.017	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587711322	JXOHCUZMSQSZDY-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587850120	XFVPHNUVQVYYRS-PRWKNARSSA-N	447.329	5.849	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCCc1ccc([N+](=O)[O-])cc1)c1ccccc1	963257371	IYEOCRRRBIOATN-DWACAAAGSA-N	428.576	6.518	5	1	IKBF	
CC(=O)O[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccc1	1663221	ODHJRSPLOFJCKF-NSOVKSMOSA-N	431.491	6.166	5	1	IKBF	
O=C(NC1CCCCC1)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2478330	XJOZRUVHEZZYNI-UHFFFAOYSA-N	443.862	5.772	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2=O	587468166	BNYKBPKWIBFSRJ-FDDCHVKYSA-N	440.452	5.223	5	1	IKBF	
C[C@@]1(Cc2ccc(Br)cc2[N+](=O)[O-])NCCc2cc(-c3ccccc3)ccc21	962662744	CPNBQBFKXHCNRU-QHCPKHFHSA-N	437.337	5.628	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2cc(Cl)cc(Cl)c2c2cc(C(F)(F)F)ccc12	169337903	KZIVJPCSSXZPBN-YWZLYKJASA-N	442.308	6.884	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c12	587145191	HHHKNIIMIVISEA-UHFFFAOYSA-N	426.245	5.631	5	1	IKBF	
CCCCC/C=C\C/C=C/CCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279732	PWTXOGHMVGNJBD-IXWMQOLASA-N	425.569	8.337	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(C(F)(F)F)ccc1[N+](=O)[O-]	587550304	UMOZNSBPWUMHRN-FXAWDEMLSA-N	431.322	5.022	5	1	IKBF	
COc1ccccc1NC(=O)c1cc(C(F)(F)F)ccc1Sc1ccc([N+](=O)[O-])cc1	1772637049	RXQSQTKGZSGKLY-UHFFFAOYSA-N	448.422	6.026	5	1	IKBF	
CCc1ccc(-c2nc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cs2)cc1	587015378	NQTBHGLKXJVBRH-UHFFFAOYSA-N	429.299	5.587	5	1	IKBF	
COc1cccc(-c2cc(-c3ccc(Cl)cc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587356840	AJBHICKDHCOLKW-UHFFFAOYSA-N	430.847	6.885	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587711520	KVYARXGMTZPTAE-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
O=[N+]([O-])c1cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1Cl	962959294	QYSUUIIOHORZRK-SFHVURJKSA-N	426.822	5.008	5	1	IKBF	
CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	6023703	ZXDDICZULNTFIM-UHFFFAOYSA-N	436.537	5.077	5	1	IKBF	
CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@H]1CC(=O)N(C2CCCCCCC2)C1	14959481	XKVSJHXXIKYRJQ-QHCPKHFHSA-N	442.603	5.913	5	1	IKBF	
CC(C)COc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1Br	587139416	JUNGUIYXACGRKG-UHFFFAOYSA-N	442.672	5.728	5	1	IKBF	
CC(=O)c1ccc(-c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)ccc2F)cc1	587139493	MBOICRLDANOOIS-UHFFFAOYSA-N	432.458	6.335	5	1	IKBF	
C(=C/c1nc2c3cccnc3c3ncccc3c2[nH]1)\c1ccc(OCc2ccccc2)cc1	587784092	KXAMVJIGLWZMJT-NTCAYCPXSA-N	428.495	6.409	5	1	IKBF	
CCN(CC)CCn1c2cc(OC)c(OC)cc2c2sc3cc(Cl)ccc3c(=O)c21	1857610473	PDUBUEOXKXWQQG-UHFFFAOYSA-N	444.984	5.382	5	1	IKBF	
O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1	1857614013	CBOZVQIWSJQOKZ-UHFFFAOYSA-N	447.476	5.102	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccccc1)c1oc2ccc([N+](=O)[O-])cc2c1C	963234055	DYEJMGLNNXQWOZ-GDJIYFAZSA-N	440.543	6.598	5	1	IKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(F)c1	587143976	DGWWNUWLDKHAEA-UHFFFAOYSA-N	446.481	7.349	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)c2)c1	587270783	UNXOVFBZIPIVOS-UHFFFAOYSA-N	431.196	5.241	5	1	IKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587693774	OHRNCMPHMCYKCP-MLCYQJTMSA-N	427.701	5.338	5	1	IKBF	
CCCCCc1nc(-c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163436	ZUWLUIJYZBYKMP-UHFFFAOYSA-N	435.528	6.102	5	1	IKBF	
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1F	96269764	BPQKNCMYCHBDMJ-UHFFFAOYSA-N	442.425	5.350	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c2)c1	587270712	QXGINTSRFGDUGF-UHFFFAOYSA-N	434.761	5.752	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)[C@H](C[N+](=O)[O-])c2ccccc2)N1	587745619	JXNZNCKANMSODS-YXKFXFPPSA-N	435.337	5.250	5	1	IKBF	
COc1cc2c(cc1OC)C[N@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@H]1C2)OCO4	1857618982	BTZVFYMYBLNIBS-FUFSCUOVSA-N	444.551	5.193	5	1	IKBF	
CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CO	2356533424	DLMCYEPKRUIRPR-UHFFFAOYSA-N	448.647	7.746	5	1	IKBF	
C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc2ccccc2c1	13812790	HZEMGIIPIAHLJA-UHFFFAOYSA-N	446.039	7.753	5	1	IKBF	
CC[C@@H](CO)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1	27651959	SGXVSEVPFUUXDA-BKOZVENOSA-N	434.543	5.546	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2cc1F	587161033	KKODGKAWVKOONM-UHFFFAOYSA-N	447.195	5.366	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3O)c(-c3ccc(F)cc3)c12	587645567	CXBUYZCYDPNHHW-UHFFFAOYSA-N	427.229	6.017	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC/C2=C\c2cccc([N+](=O)[O-])c2)N1	587743562	BAEUPRJUVJVYQH-AEHRLOOUSA-N	431.305	5.493	5	1	IKBF	
COc1cccc(-c2cc(O)cc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)c1	587933821	WBTNJSKDDIGGLG-UHFFFAOYSA-N	440.253	5.282	5	1	IKBF	
CCOc1cc([C@@H](C)[N+](=O)[O-])c(OCC)n1-c1cc(OC(C)C)c(Cl)cc1Cl	587943267	SQBAIRINJXESEB-GFCCVEGCSA-N	431.316	5.706	5	1	IKBF	
C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1	13862628	BZCILPSWGDUJQI-UHFFFAOYSA-O	433.660	5.904	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)o1	587748032	RXANNENIJFXQMI-GTJPDFRWSA-N	445.288	5.688	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587824857	ZGOVDAXAGMGCKO-IYJVBRSBSA-N	444.347	7.109	5	1	IKBF	
O=c1c2ccccc2c(=O)c2c1ccc1nc3c4cccc5cc6ccccc6c(c3nc12)c54	6003105	OFLTUWFBLHCGDV-UHFFFAOYSA-N	434.454	6.145	5	1	IKBF	
Brc1ccc2c(cnn2CCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587003683	WEWFNMSAANFAOB-UHFFFAOYSA-N	443.308	5.014	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12	587073060	AOBROGBBMALXJN-HNNXBMFYSA-N	435.709	5.224	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587746491	KEIAQOJQIWTJFC-BIBXISHDSA-N	431.261	5.380	5	1	IKBF	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(O)CC(C)(C)CC2=N1	19229233	TVFWKXADZXPGNE-NRFANRHFSA-N	440.496	5.231	5	1	IKBF	
Cc1ccc2c3c(cc(-c4ccc(Br)c([N+](=O)[O-])c4)nc13)-c1ccccc1C2=O	586994125	VSHLTFPYYLCEFE-UHFFFAOYSA-N	445.272	6.092	5	1	IKBF	
Cc1nc(-c2cnc(NCc3ccccc3F)nc2-c2ccc([N+](=O)[O-])cc2)sc1C	82174769	YKCXRUXHQCZELU-UHFFFAOYSA-N	435.484	5.543	5	1	IKBF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587072040	OSOAVAUYMHWROX-DXPHVESMSA-N	447.278	6.052	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587746877	LOYWPZDLADSDOE-QKVFXAPYSA-N	442.288	5.182	5	1	IKBF	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	1857534433	KXTDLUFYJQOEDR-UHFFFAOYSA-N	435.487	6.121	5	1	IKBF	
COc1cccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)c1	13660906	YXEGXVWXMZZREN-UHFFFAOYSA-N	446.444	5.274	5	3	IKBF	
CCN(CC)CCOc1c2ccccc2nc2c3ccccc3n(CCN(CC)CC)c12	64548920	NLLFRPMDBKVGRY-UHFFFAOYSA-N	432.612	5.405	5	1	IKBF	
Cc1ccc(-c2nnc(SCc3nc4cc5nc6ccccc6nc5cc4[nH]3)n2C)cc1	586965773	QLWJMZSBLFPGJQ-UHFFFAOYSA-N	437.532	5.056	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587716283	ZDWVSVLJZYBZOK-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
COc1ccc([C@H](c2ccccc2)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1	587933022	ITMLAWKJRSNEEK-IBGZPJMESA-N	438.281	5.422	5	1	IKBF	
CC1(C)c2ccccc2N(Cc2ccccc2)[C@H]1C=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	2356861779	VHLPMBKVPNNKIE-QHCPKHFHSA-N	445.475	5.588	5	1	IKBF	
Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1	28646053	NAPGKYADETVQRV-UHFFFAOYSA-N	442.316	5.672	5	1	IKBF	
O=c1c2cccc3c(Nc4ccc(Br)cn4)ccc(c32)c2nc3ccccc3n12	96934434	ZFLZQWAWUWHUFW-UHFFFAOYSA-N	441.288	5.493	5	1	IKBF	
CC(C)=CCC/C(C)=C\Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12	206702292	ZHJQVNDLFGICFY-ZDLGFXPLSA-N	448.559	6.807	5	1	IKBF	
COc1c(O)cc2oc3c(Cl)c(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C	169345102	MMZIWMWTHCHCBN-UHFFFAOYSA-N	448.943	5.902	5	1	IKBF	
C[C@@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128443	MHPKHEWITBSQHQ-JTQLQIEISA-N	446.835	7.204	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587753774	WRVNUBVKKUIYBP-VERVWZFWSA-N	439.284	5.303	5	1	IKBF	
c1ccc(C2SCCS2)c(OCc2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587044348	UASIVWRTZFOJFG-UHFFFAOYSA-N	428.582	6.927	5	1	IKBF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587202292	FAMZTCLJTYEWBD-UHFFFAOYSA-N	438.491	5.176	5	1	IKBF	
O=C(O)c1ccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1[N+](=O)[O-]	587509846	JTJONVGAPRHTPU-XMMPIXPASA-N	443.455	5.545	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587712348	OZHSXZOENHAFHF-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1C[C@@H](C)CN(c2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	82163685	UCUHQQUBYLUQPC-HZPDHXFCSA-N	445.548	5.811	5	1	IKBF	
Cc1ccc(C2=NO[C@]3(CSc4ccccc4C3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	103190457	MMCIUJFHXKLMJO-ZJSXRUAMSA-N	430.485	5.149	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cccc(Br)c3[N+](=O)[O-])nc3cccc1c23	587101126	DJGYICSMXWLZTH-UHFFFAOYSA-N	431.245	5.784	5	1	IKBF	
O=C1C[C@H](c2ccc(SCc3ccco3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587530352	CDTBKBGSATWWBV-JOCHJYFZSA-N	435.501	6.065	5	1	IKBF	
CC[C@]1(CSc2ccccc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609303	UYTDGWTYDLCRNV-NFBKMPQASA-N	437.473	5.203	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587827588	KYXIYEQWBLVESU-ZJWNCGCPSA-N	446.319	5.869	5	1	IKBF	
Cc1coc2c3ccc4c(c3c3[nH]c(-c5cccc([N+](=O)[O-])c5)nc3c12)CCCC4(C)C	1857772520	QOGXRCLSEMFIDW-UHFFFAOYSA-N	425.488	6.960	5	1	IKBF	
CCCn1c([C@@H](C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2ccccc21	15937196	ZPESNRBDVQAQQF-CYBMUJFWSA-N	441.944	6.305	5	3	IKBF	
Cc1nc(-c2cnc(NCCc3ccccc3F)nc2-c2ccc([N+](=O)[O-])cc2)sc1C	82174676	GRWKDLDUHNPRDF-UHFFFAOYSA-N	449.511	5.586	5	1	IKBF	
O=C(CCCc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	96258302	GAJPPJXZSOIUSJ-UHFFFAOYSA-N	446.510	5.444	5	1	IKBF	
O[C@@H](C[C@H]1CCCNC1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338554	AKLXWEDYLVQRPF-ASSNKEHSSA-N	441.415	6.454	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2c(-c3ccc(Br)cc3)[nH]c3cccc(F)c23)cc1	587632011	AIWYLMZWTZKIBZ-UHFFFAOYSA-N	427.229	6.437	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587848402	OGIAQQKATQAESA-BIBXISHDSA-N	447.329	5.849	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CSc2ccccc2[N+](=O)[O-])N1	587848561	XPZPQMURWGGEPC-BBATYDOGSA-N	425.323	5.038	5	1	IKBF	
C[C@@]1(COCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2S1	1772590751	SBNGTYIVCJSHDV-FQEVSTJZSA-N	449.454	5.558	5	1	IKBF	
COc1cc(NCCC[C@H](C)Nc2ccnc3cc4ccccc4cc23)c2ncccc2c1	2069007	MDVIJALEQKTJLR-IBGZPJMESA-N	436.559	6.638	5	1	IKBF	
O=[N+]([O-])c1ccc(Cl)cc1[C@H]1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2	5941641	ZWAHBUZUYWFGNJ-DJKMCGLWSA-N	437.927	5.910	5	1	IKBF	
O=C(O)c1ccc(N[C@@H](CC(=O)c2cc3ccccc3o2)c2ccc([N+](=O)[O-])cc2)cc1	103175065	HTENLMDDJFMKEU-FQEVSTJZSA-N	430.416	5.465	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2c(Cl)c(Cl)ccc2c2cc(C(F)(F)F)ccc12	169337899	QQXDSERIDGKBMY-ZUOKHONESA-N	442.308	6.884	5	1	IKBF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1cccc([N+](=O)[O-])c1	299862725	NSMSUYPQRCTRES-RJFQPMPNSA-N	429.601	6.133	5	1	IKBF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587198809	QTUVHOPSUOIATP-UHFFFAOYSA-N	442.522	6.395	5	1	IKBF	
COc1cccc(-c2cc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1	587363491	RTPYBBRARDVDHM-UHFFFAOYSA-N	441.399	6.140	5	1	IKBF	
CCCCn1c(=O)c2ccccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)ccc21	71317293	ZDGVFRADHMKOMF-UHFFFAOYSA-N	447.375	5.276	5	1	IKBF	
CC(=O)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1	587038390	SFPKSDMSXCRBTM-UHFFFAOYSA-N	446.513	6.102	5	1	IKBF	
C[C@]1(COc2ccc3c(c2)oc(=O)c2ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587531948	MAWSBZRKKLWREY-MUUNZHRXSA-N	440.495	5.628	5	1	IKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])ccc2SCc2ccco2)Oc2c1ccc1c2CCCC1	587533436	UCFMORNHTNPNPR-JOCHJYFZSA-N	435.501	6.065	5	1	IKBF	
CCN(Cc1ccccc1)C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)O	96924217	ZXVOYQJINPYCKH-UHFFFAOYSA-N	425.466	5.076	5	1	IKBF	
c1ccc(C2SCCS2)c(OCc2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587043370	LAUDMSRIZSRZHS-UHFFFAOYSA-N	430.558	5.717	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccc1Cl	587047562	KVZRKFKXBAFDPG-RQOWECAXSA-N	435.711	6.333	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c12	587063237	QHRIJRKWAVDGBJ-UHFFFAOYSA-N	442.700	6.145	5	1	IKBF	
C[C@@]1(c2c3ccccc3cc3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354890	OXIAGKFEXXWNLI-BHBYDHKZSA-N	448.493	7.112	5	1	IKBF	
Cc1ccc(NCc2c(-c3ccc(Br)cc3)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587643951	LGTAKISJWXSOBM-UHFFFAOYSA-N	436.309	6.426	5	1	IKBF	
Cc1c(-n2cccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cccc1[N+](=O)[O-]	587746614	MYIABEZFIKYILC-GTJPDFRWSA-N	444.304	5.219	5	1	IKBF	
CC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1	1857559909	JRMATJKVNHFDQL-UHFFFAOYSA-N	448.397	5.451	5	1	IKBF	
Cc1ccccc1CSc1nc2cc3ccccc3cc2c(=O)n1CCc1ccccc1	1857588298	IPWIURNJFBXSCU-UHFFFAOYSA-N	436.580	6.393	5	1	IKBF	
O=c1c2cc(Br)ccc2nc2c3c(-c4ccc(Cl)cc4)csc3ncn12	45375349	BABISPZHQLNAEL-UHFFFAOYSA-N	442.725	5.540	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587754321	YBHYJSMTUOYMQC-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
O=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1nc(C23CC4CC(CC(C4)C2)C3)cs1	653755591	DCZXFQJVRGVLNP-QQHSFYSYSA-N	441.578	5.298	5	1	IKBF	
O=[N+]([O-])c1ccc([C@]2(c3ccc(Cl)nc3)NCCc3cc(-c4ccccc4)ccc32)cc1	962665476	IJFQWGJTLGSTPW-AREMUKBSSA-N	441.918	5.748	5	1	IKBF	
COc1ccc2[nH]c3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(=O)c2c1Cl	1911579728	WFWAVPVRYGRDEL-UHFFFAOYSA-N	435.785	6.034	5	1	IKBF	
COc1ccc(-c2c3c(O)c(OC)ccc3c3ccc4cc5c(cc4c3[n+]2C)OCO5)cc1	101261884	GVMUMUFKBRIFFY-UHFFFAOYSA-O	440.475	5.089	5	1	IKBF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)c1	587050523	RKEGNFDAJVHHEI-UHFFFAOYSA-N	432.910	7.669	5	1	IKBF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587114067	UVBKDDPYNKDJQN-QHCPKHFHSA-N	449.436	5.078	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c12	587950735	UHVXTWRIZCGBFF-ZHACJKMWSA-N	436.265	6.196	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587753400	VQQVNLYJKLIVPT-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3ccccc3c3ccccc23)N1	587813121	AWARWLRZVZMFOM-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587830193	UAXUYDGCRFAIAN-CANCMXDXSA-N	446.319	5.869	5	1	IKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3ccc(Br)cc3)c12	1911573662	BIYXVEYUSABCFU-UHFFFAOYSA-N	441.284	6.405	5	1	IKBF	
Cc1ccc(-n2ccnc2SCc2nc3c4ccccc4c4ccccc4c3[nH]2)c(C)c1	586967183	ZBDZSCNBOCATTA-UHFFFAOYSA-N	434.568	6.964	5	1	IKBF	
CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587263438	MRGCZAGORDVCHQ-OAHLLOKOSA-N	447.447	5.615	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)O2	587391711	XLDUODGDASDJGK-DEOSSOPVSA-N	441.487	5.503	5	1	IKBF	
CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(C)O	28520941	ITXWGBDBKNGVRH-WINIVTDRSA-N	439.515	5.121	5	1	IKBF	in-vivo
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587715882	XZXMNTPHVZLNEW-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2cc3ccccc3c3ccccc23)(C(F)(F)F)N1	962919738	LCBSWPCQMVCLOI-UPVQGACJSA-N	439.408	5.537	5	1	IKBF	
CCCc1cc(=O)oc2c3c(c4c(c12)O[C@H](c1ccccc1[N+](=O)[O-])C=C4)O[C@@H](C)CC3=O	29133023	NAMSTCATXGNCBK-DJJJIMSYSA-N	447.443	5.154	5	1	IKBF	
C[C@H]1CCCC[C@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174226	GIYYXONWVBDWPV-HNAYVOBHSA-N	445.548	6.319	5	1	IKBF	
O=C(c1ccccc1)c1ccc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2c1	587110325	ZGLSYTIIEYIMPN-UHFFFAOYSA-N	425.366	5.312	5	1	IKBF	
C[C@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130375	STBSQIWOAFWWQG-SCSAIBSYSA-N	426.157	5.459	5	1	IKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccccc2)Oc2c1ccc1c2CCCC1	587533385	SRMVFIAEYQUIQA-HSZRJFAPSA-N	431.513	6.331	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587845634	FBMXZKXTSOKHPA-PRWKNARSSA-N	447.329	5.849	5	1	IKBF	
O=[N+]([O-])c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1	1857535054	NWUDYRIBZLJZNJ-UHFFFAOYSA-N	449.923	5.411	5	1	IKBF	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(O)CC(C)(C)CC2=N1	104070628	YYDNYXPYJJAQAB-QFIPXVFZSA-N	438.524	5.915	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(Cl)cc12	587078510	TUQMGGYKYIZQOO-LLVKDONJSA-N	427.844	5.323	5	1	IKBF	
O=C(Nc1ccc(N=c2c3ccccc3[nH]c3ccccc23)cc1)Nc1ccc([N+](=O)[O-])cc1	653699588	FRBICWAQKKWVMX-UHFFFAOYSA-N	449.470	6.106	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4c(Cl)c(Br)cnc4[nH]3)c2)cc1	587271204	AMLSIRLMEWFPAG-UHFFFAOYSA-N	445.660	5.741	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1)CC2=O	587461469	KKOUIPNQPXJQGD-OAQYLSRUSA-N	426.856	5.404	5	1	IKBF	
O=C1OCC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)c1c(c3cccnc3c3ncccc13)N2	299839770	UAECGRVAJZLKLN-KRWDZBQOSA-N	433.389	5.170	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(Br)cc(Cl)c2[nH]1	587109835	ODGDEXGHJOCBJP-UHFFFAOYSA-N	434.599	5.497	5	1	IKBF	
CCCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-]	587744322	DDUFUAQRVLDSDK-YUNKPMOVSA-N	437.309	5.299	5	1	IKBF	
CC(C)=CCCC(C)=CCOc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C	2356694853	LDJAEMRUKSAODL-UHFFFAOYSA-N	448.559	6.938	5	1	IKBF	
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1	13557982	FLFHRBHKARYNQT-UHFFFAOYSA-N	447.491	5.406	5	1	IKBF	
O=C(O)c1cc2[nH]c(C3CCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	586885133	XYTBJADDGSLARK-UHFFFAOYSA-N	426.428	5.112	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc([N+](=O)[O-])c1	587136011	VBNZKLCLCXNFOX-UHFFFAOYSA-N	434.471	5.193	5	1	IKBF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587258277	DZJPVRXTWAWHJA-NRFANRHFSA-N	446.514	5.231	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587711323	JXOHCUZMSQSZDY-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
COc1cccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)s2)c1	299829933	MYUSWJFIYJPRON-UHFFFAOYSA-N	448.460	5.167	5	1	IKBF	
Cc1coc2c3ccc4c(c3c3[nH]c(-c5ccccc5C(F)(F)F)nc3c12)CCCC4(C)C	1857771896	WYVRMLFMQFDTBS-UHFFFAOYSA-N	448.488	8.070	5	1	IKBF	
O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)Cc2cc(Br)ccc2-3)cc1	299862524	NGBUZVLBXRLQAY-UHFFFAOYSA-N	440.322	5.737	5	1	IKBF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)C[C@@H]2CCCC[C@H]21	587026252	KMWOPEPIKRIZTF-IRWQIABSSA-N	444.944	5.261	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c2cc1[N+](=O)[O-]	587082416	NKDPYCJPWXBJKY-UHFFFAOYSA-N	445.822	5.915	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3c(Br)ccc(Br)c3[nH]2)c1F	587139036	CJFYRBCUKUQGEU-UHFFFAOYSA-N	449.461	5.456	5	1	IKBF	
O=C(N[C@H](c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccccc1	587221187	FVWATUMWVAZCLK-OAQYLSRUSA-N	429.483	5.179	5	1	IKBF	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(Cl)c(Cl)c2)cc1	13584421	HCWMJIZTVYZYGZ-UHFFFAOYSA-N	446.319	5.382	5	1	IKBF	
Cc1ccc(CNc2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)o1	82163448	AHJBMMGIMVDTRT-UHFFFAOYSA-N	443.488	5.842	5	1	IKBF	
C[C@@]1(c2ccc3cc4ccccc4cc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604052	UGPFUFFMTVINGM-UHSQPCAPSA-N	432.475	6.576	5	1	IKBF	
Cc1onc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1COc1ccccc1Cl	587063735	UGOZIQARBAKTGO-UHFFFAOYSA-N	439.902	7.065	5	1	IKBF	
Cn1c2nc3ccccc3c-2c(-n2c3ccccc3c3nc4ccccc4cc32)c2ccccc21	14684773	CGEFFBTUAHALFW-UHFFFAOYSA-N	448.529	7.477	5	1	IKBF	
CN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O	40972273	JEQHAOHLWJJWCN-UHFFFAOYSA-N	446.466	5.155	5	1	IKBF	
CCCCN(CCCC)C[C@@H](O)c1cccc2c1cc(Br)c1ccccc12	169337044	HJNNBKFFHDKHEP-XMMPIXPASA-N	428.414	6.691	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Br)nc3[nH]2)cc([N+](=O)[O-])c1	587136165	WLTBMNVPLDAGJJ-UHFFFAOYSA-N	427.233	5.410	5	1	IKBF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587622270	HRSWQWSCKMSEQZ-UHFFFAOYSA-N	439.191	5.709	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCOc1c([N+](=O)[O-])cc(Br)cc12	963241881	OHWXSHXNTMZWSB-SPLOXXLWSA-N	431.330	5.040	5	1	IKBF	
CCC[C@@H](CC1(c2nc3cc([N+](=O)[O-])cnc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782836	YHKRUBSIJSMQSW-SFHVURJKSA-N	436.512	5.228	5	1	IKBF	
Cc1cc2[nH]c(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc2cc1[N+](=O)[O-]	587072106	UDQBMCGNMXLBHN-HNNXBMFYSA-N	430.892	5.241	5	1	IKBF	
C[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325252	DAZXJJBTTXIDNK-IFMALSPDSA-N	427.815	5.367	5	1	IKBF	
O=Cc1c2ccccc2c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc12	587604165	URUKUGQWCQGGPA-UHSQPCAPSA-N	446.458	6.214	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587745261	HDRGHLFXWAZQPD-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
O=[N+]([O-])c1c(Br)cccc1-n1c(O)cc(-c2ccc(Cl)c(Cl)c2)c1O	587936940	LSZKFRFONNGYPZ-UHFFFAOYSA-N	444.068	5.533	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Br)cc1	49802754	WYMZJAXBOGNVIB-FQEVSTJZSA-N	443.272	5.923	5	1	IKBF	
C[C@]1(c2ccc3cc4ccccc4cc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353766	MCTBVBNFNFAPET-MFMCTBQISA-N	448.493	7.112	5	1	IKBF	
COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	963257062	GLSSBDQWVLHTDK-QFIPXVFZSA-N	429.303	5.348	5	1	IKBF	
CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12	1857583472	ZIJIAAUUMONVCC-DUXPYHPUSA-N	448.218	5.454	5	1	IKBF	
CC1(C)CCC[C@@]2(C)Oc3c(O)cc4oc5c(=O)c6c(O)cc(O)cc6oc5c4c3C[C@H]12	2356339921	BSQVPHTUBYDQRC-CRICUBBOSA-N	436.460	5.329	5	1	IKBF	
CC[C@H](CO)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1	27651963	SGXVSEVPFUUXDA-KZDBMSPRSA-N	434.543	5.546	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)[C@@H](C[N+](=O)[O-])c2ccccc2)N1	587748088	UIFULJBTPUVILP-PSGMQZRDSA-N	435.337	5.250	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)N1	587749553	ZIHCMYCRVSKIBX-PEBXRYMYSA-N	441.300	5.323	5	1	IKBF	
O=C(Cc1ccc(Cl)cc1)N1N=C(c2cccs2)C[C@H]1c1ccc([N+](=O)[O-])cc1	28571176	CMFSZCCRKAIYJZ-IBGZPJMESA-N	425.897	5.230	5	1	IKBF	
C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(F)cc1	40592773	BWSURAQNJVQCFO-UHFFFAOYSA-N	427.996	6.749	5	1	IKBF	
Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1	45496360	FRIZSNVDYBWKGT-UHFFFAOYSA-N	442.623	5.448	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2ccccc12	169338436	GAUUENSWVJAVIG-MGPUTAFESA-N	441.415	6.596	5	1	IKBF	
Cc1ccc2c3c(cc(Cc4ccc(C(F)(F)F)cc4[N+](=O)[O-])nc13)-c1ccccc1C2=O	586994027	UVWYZOSGGDAHRF-UHFFFAOYSA-N	448.400	6.272	5	1	IKBF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1F	587151025	ONDUVFKZKAAYBK-MHZLTWQESA-N	436.461	7.316	5	1	IKBF	
C[C@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327541	PWSFMOPIJQFJQK-IFMALSPDSA-N	427.815	5.367	5	1	IKBF	
CCOc1ccc(-c2nn(-c3cccc([N+](=O)[O-])c3C)c(=O)c3ccccc23)cc1OCC	587670412	XMJIODIIMXDDMK-UHFFFAOYSA-N	445.475	5.067	5	1	IKBF	
Cc1cccc2c(=Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c3ccccc3[nH]c12	1857751891	IWRSEDFUBNYNQS-UHFFFAOYSA-N	443.510	5.504	5	1	IKBF	
O=C(NC1CCCCC1)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2482404	RTNLAXSCVSIRRF-UHFFFAOYSA-N	443.862	5.772	5	1	IKBF	
Cc1cccc2c(-c3ccc(C(=O)NCCN(C)C)cc3)c3[nH]c4c(C)cccc4c3nc12	71316376	FAQPUFKBONNWDR-UHFFFAOYSA-N	436.559	5.445	5	1	IKBF	
O=[N+]([O-])c1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1[N+](=O)[O-]	587110754	JSHDPTIATVAWOI-UHFFFAOYSA-N	448.279	5.202	5	1	IKBF	
C[C@]1(COc2ccc3c(c2)oc(=O)c2ccccc23)NCCc2c(Cl)cc(Cl)cc21	963115218	VEWAMOKZUSLIII-XMMPIXPASA-N	440.326	5.693	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12	587049061	KIDIJBJVPKRFMF-RKDXNWHRSA-N	427.085	5.812	5	1	IKBF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587195100	BKOGROSCVRMDAR-UHFFFAOYSA-N	439.519	6.006	5	1	IKBF	
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c1sc1ccccc12	575713	QSPODLXGBQJJBJ-UHFFFAOYSA-N	449.557	5.726	5	1	IKBF	
CCCCn1c(=O)c2ccc(C)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	169337114	WEEFZEOKMASQCW-UHFFFAOYSA-N	431.376	5.575	5	1	IKBF	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587117296	IFWMMINMBPHXQD-UHFFFAOYSA-N	425.370	5.350	5	1	IKBF	
CCO[P@](=O)(CC)Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1	169342863	NWOBGLYXMKQYMX-SSEXGKCCSA-N	428.385	5.424	5	1	IKBF	
CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587191804	ZYSYKRQQAFJOKV-VWLOTQADSA-N	437.543	6.826	5	1	IKBF	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(C(F)(F)F)c2)cc1	13584442	DJUJAWIZQZPXTK-UHFFFAOYSA-N	445.426	5.094	5	1	IKBF	
CCCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1	28368023	GMQBIBAQGGZIHR-UHFFFAOYSA-N	429.476	5.701	5	1	IKBF	
O=[N+]([O-])c1cc2c(OCC[C@H]3CCCCN3)c(-c3cccc(F)c3)c(O)nc2cc1Cl	29414002	IMXZTEMZPQPPBP-OAHLLOKOSA-N	445.878	5.219	5	1	IKBF	
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2	38257955	SRHIFBZHPRAPCK-UHFFFAOYSA-N	442.623	5.782	5	1	IKBF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(-c4ccccc4)cc3)cc1)C2	45316793	CEVZZXAHPWKEIJ-QHCPKHFHSA-N	427.460	5.103	5	1	IKBF	
O=[N+]([O-])c1cn(C[C@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)cn1	66078175	VBBLEJHZYPMDFM-KRWDZBQOSA-N	428.222	5.334	5	1	IKBF	
C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587056879	VQFLNVYGYOIGNX-LBPRGKRZSA-N	444.274	6.710	5	1	IKBF	
O=C(O)c1ccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c([N+](=O)[O-])c2)cc1	587510329	KHJSADGCLSRHCG-XMMPIXPASA-N	443.455	5.545	5	1	IKBF	
COc1ccc2c(c1)[C@@](C)(COc1ccc3c(c1)oc(=O)c1ccccc13)N(C(C)C)CC2	962086741	CVOLIFLNYLAPOH-MUUNZHRXSA-N	443.543	5.516	5	1	IKBF	
O=C(NCCc1ccc(F)cc1)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1	201459986	ZFJMEGMZCJJKID-UHFFFAOYSA-N	430.888	5.511	5	3	IKBF	
Cc1ccc([C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@]23SCc2ccccc2C3=O)cc1	31909847	CPVDTFUQEXCLOF-QPPBQGQZSA-N	430.485	5.247	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1	59225811	UNSDYYRVBWTLHZ-UHFFFAOYSA-N	427.338	6.123	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)nc3ccc(O)c1c23	586991127	JHAHCNFWBRDODF-UHFFFAOYSA-N	447.493	7.716	5	1	IKBF	
Cc1cc2[nH]c(-c3ccccc3OCc3ccc(Br)cc3)nc2cc1[N+](=O)[O-]	586998765	QNROLDYSTSCFGL-UHFFFAOYSA-N	438.281	5.788	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c12	587123731	GRGFCQZSSHYHDF-BAQGIRSFSA-N	444.232	6.016	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3cc4ccccc4cc3c2)N1	587815405	MGJJAEKTPHVFAC-SGANQWHYSA-N	434.352	6.692	5	1	IKBF	
CC1(C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2O1	587345251	YYWFAHOCBYOXHS-WIOPSUGQSA-N	449.434	5.255	5	1	IKBF	
COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5F)c4)cc3c2cc1OC	45260686	QQLUKCAFNTXLHF-UHFFFAOYSA-N	441.466	5.327	5	1	IKBF	
O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1	261074710	ARVGXCRGJGDWSP-UHFFFAOYSA-N	442.840	5.122	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc([N+](=O)[O-])c1	587135563	HRFXFGHDOMRRCE-UHFFFAOYSA-N	431.345	6.151	5	1	IKBF	
COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(C)cc(Cl)cc12	587627212	PTWHZBZTLYOHET-UHFFFAOYSA-N	436.851	6.318	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c2c1	587784298	PLNZSPFFFDOEBD-UHFFFAOYSA-N	435.483	6.308	5	1	IKBF	
CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12	2356603145	ZHJQVNDLFGICFY-UHFFFAOYSA-N	448.559	6.807	5	1	IKBF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587044471	CNHVNBOOSCBHMX-UHFFFAOYSA-N	425.275	5.650	5	1	IKBF	
Cc1cc2nc(-c3cc(Br)cc([N+](=O)[O-])c3C)[nH]c2cc1Br	586980196	QVNOSJFEJFXAEY-UHFFFAOYSA-N	425.080	5.280	5	1	IKBF	
O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc5ccccc5cc4[nH]3)cc2)nc1C(F)(F)F	587118494	NWULQKWFJUHUML-UHFFFAOYSA-N	437.381	5.555	5	1	IKBF	
O=C(OCc1ccccc1)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12	26821972	HWNMJOYXZVLVOL-MHZLTWQESA-N	447.490	5.992	5	1	IKBF	
O=[N+]([O-])c1ccccc1CN1CCCN(CCC(c2ccccc2)c2ccccc2)CC1	28368215	LOXPNTICDIDTBU-UHFFFAOYSA-N	429.564	5.325	5	1	IKBF	
Cc1c(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980445	ZLURWZDWWJBOLK-UHFFFAOYSA-N	434.599	5.881	5	1	IKBF	
C[C@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128446	MHPKHEWITBSQHQ-SNVBAGLBSA-N	446.835	7.204	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587711518	KVYARXGMTZPTAE-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587747700	PKIGQSZQUXGIMA-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
CC(=O)c1c(Nc2cccc(Cl)c2Cl)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84603888	RBIALCJOAAZHGN-UHFFFAOYSA-N	426.643	5.755	5	1	IKBF	
FC(F)(F)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(Br)cn1	587115940	GEYATMQCVYHLRQ-UHFFFAOYSA-N	444.214	5.503	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)CC2=O	587460514	GRXHLPRYOBDRDG-NRFANRHFSA-N	427.840	5.873	5	1	IKBF	
N=C1S/C(=C\c2ccccc2Cl)C(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	98084540	VVJCXCVNIJMEPE-YAPNPGLHSA-N	442.909	5.427	5	1	IKBF	
O=C(N[C@@H](c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccccc1	587223613	OKEZBCVGSBPYRK-VWLOTQADSA-N	429.483	5.179	5	1	IKBF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc([N+](=O)[O-])c(C)c1	587388372	AHGGYVYUMJEUGQ-DEOSSOPVSA-N	448.475	5.088	5	1	IKBF	
C[C@@]1(c2ccc3ccc4ccccc4c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603448	OQPRUYMWOGCXIV-WNJJXGMVSA-N	432.475	6.576	5	1	IKBF	
Cc1c2ccccc2c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc12	587824110	ULLHBSRFPAAMDK-SXBQZSJRSA-N	434.352	6.827	5	1	IKBF	
C[C@]1(Cc2ccc(Br)cc2[N+](=O)[O-])NCCc2cc(-c3ccccc3)ccc21	962662741	CPNBQBFKXHCNRU-HSZRJFAPSA-N	437.337	5.628	5	1	IKBF	
CCCC[C@H](CC)CNC(=O)[C@@H]1CCCN1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	82193573	DWGNJLJIDWOKFK-JXFKEZNVSA-N	430.574	5.020	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587699911	YTPVRENUKWOPBL-QZTNRIJFSA-N	434.092	5.427	5	1	IKBF	
CC1(C)CC=C[C@]2(C)Oc3c(O)cc4oc5c(=O)c6c(O)cc(O)cc6oc5c4c3C[C@@H]12	43017820	WYRBYPPKPYWQQK-GKVSMKOHSA-N	434.444	5.105	5	1	IKBF	biogenic
Cc1ccc(C2=NO[C@@]3(CSc4ccccc4C3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	103190460	MMCIUJFHXKLMJO-QPPBQGQZSA-N	430.485	5.149	5	1	IKBF	
Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](c4cccc([N+](=O)[O-])c4)CC(O)=C32)cc1	103890129	OXISDMSNVWSNKT-SIBVEZHUSA-N	425.488	6.532	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(C)(C)C)c2[nH]1	587055370	PJBULBJNHWVZJA-SFHVURJKSA-N	428.920	5.549	5	1	IKBF	
C(=C\c1nc2c3cccnc3c3ncccc3c2[nH]1)\c1ccc(OCc2ccccc2)cc1	587784093	KXAMVJIGLWZMJT-QINSGFPZSA-N	428.495	6.409	5	1	IKBF	
COc1ccc2c3ccc4c5c(cc6c4c3n(cc-2c1=NCc1ccccc1)CC6)OCO5	1857536880	ZWSFRABDLMHJEY-UHFFFAOYSA-N	434.495	5.294	5	1	IKBF	
COc1cc2[nH]c3ccc(Nc4ccc(OC(F)(F)F)cc4)cc3c(=O)c2cc1Cl	1911571606	YMYNXOLFERIGIV-UHFFFAOYSA-N	434.801	5.986	5	1	IKBF	
Cc1ccc([C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@@]23SCc2ccccc2C3=O)cc1	31909844	CPVDTFUQEXCLOF-XUZZJYLKSA-N	430.485	5.247	5	1	IKBF	
O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1	35836688	IHMRJXQCYGVPPW-ZYOFUYEDSA-N	441.595	5.682	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587711325	JXOHCUZMSQSZDY-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccccc1)c1oc2ccc([N+](=O)[O-])cc2c1C	963234995	DYEJMGLNNXQWOZ-VKGTZQKMSA-N	440.543	6.598	5	1	IKBF	
O=C(OCc1ccccc1)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12	26821977	HWNMJOYXZVLVOL-HHHXNRCGSA-N	447.490	5.992	5	1	IKBF	
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCc3ccccc3)(CC1)CC2	40423470	WNGSJEVOSBVHKA-UHFFFAOYSA-N	426.624	5.946	5	1	IKBF	
Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccccc4)CC3)c2)c(C)c1	103230434	ACAKJFBWGGYRIY-UHFFFAOYSA-N	445.563	6.389	5	1	IKBF	
COc1ccccc1C(=O)Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)s1	299834419	XTZCANWHGGPKNY-UHFFFAOYSA-N	448.460	5.167	5	1	IKBF	
COc1cccc(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c(Cl)c2)c1	587051974	HNLCLPKXRMZLEL-UHFFFAOYSA-N	436.902	6.655	5	1	IKBF	
Cc1onc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1COc1ccc(Cl)cc1	587075979	NHEHABSFHQOFFP-UHFFFAOYSA-N	441.878	5.855	5	1	IKBF	
Cc1nc(-c2cnc(NCCc3ccccc3F)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163779	AQSUTVXIYYBLEK-UHFFFAOYSA-N	433.443	5.117	5	1	IKBF	
O=C(Nc1cc(-c2nc3ccccc3s2)ccc1F)c1cc([N+](=O)[O-])ccc1Cl	95584362	HVYHUFYYHHBIFG-UHFFFAOYSA-N	427.844	5.916	5	1	IKBF	
COc1cnc2c(C)c(-c3nccc4c3[nH]c3ccccc34)c(=O)n3c4ccccc4c1c23	198525390	ADVHJVLJDGXGND-UHFFFAOYSA-N	430.467	5.452	5	1	IKBF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cccc([N+](=O)[O-])c2[nH]1	587085979	AHHFEBXRJMBKIK-MDZDMXLPSA-N	428.279	5.502	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-c1cccc([N+](=O)[O-])c1	587579054	YCSIRIHYVUZKLA-JYFHCDHNSA-N	439.423	5.670	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1	587579071	YDQNNDCBWLRBCI-BVAGGSTKSA-N	439.423	5.206	5	1	IKBF	
CC[C@@]1(CSc2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2cc(Br)c(F)cc21	587841904	CMPMVDKKZWSJNM-BUXKBTBVSA-N	439.350	5.428	5	1	IKBF	
CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C(=O)O	33843982	NYWCITDWPAZNBU-KDXOFVRDSA-N	426.597	5.827	5	1	IKBF	
CC(=O)Nc1ccc([C@H]2N[C@H](C(=O)Nc3ccc4cc5ccccc5cc4c3)CS2)cc1	45368520	JJYGZCSMXLMVAX-AHWVRZQESA-N	441.556	5.294	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c([C@@H]2CCCC[C@]23c2c(F)cccc2C[C@@H]2CCCN23)s1	963099903	ISQRRQFOGKNIQQ-VFCRVFHLSA-N	431.489	5.277	5	1	IKBF	
O=C(Nc1ccc(F)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1Cl	95584476	YXYILCAQZGRHFP-UHFFFAOYSA-N	427.844	5.916	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)c2)cc1	587271691	FMKUTNLCIILQND-UHFFFAOYSA-N	446.207	5.971	5	1	IKBF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587034301	HGLDLVMFCMIFQO-JOCHJYFZSA-N	449.579	7.355	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12	587193078	RSPJTUMWPCZFNP-UHFFFAOYSA-N	437.297	5.440	5	1	IKBF	
O=C1C[C@@H](c2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)Oc2c1ccc1c2CCCC1	587537750	JYALOVREDDBMGY-FQEVSTJZSA-N	445.500	5.556	5	1	IKBF	
CC(C)(C)OC(=O)N1CCC(c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)c2ccccc2)CC1	587648292	BJRNEYOSMPOMID-UHFFFAOYSA-N	449.507	5.422	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587745379	HEUVAIMIESCUAG-XUSGNXJCSA-N	442.288	5.182	5	1	IKBF	
Fc1cc(-n2cc(Cn3c4ccccc4c4nc5ccccc5nc43)nn2)ccc1Cl	98082909	MRKLYJKFBKDRFM-UHFFFAOYSA-N	428.858	5.159	5	1	IKBF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587111455	DGJHRJBLYWUQCI-HSZRJFAPSA-N	449.436	5.078	5	1	IKBF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587245712	YCCILFATDMSJCU-UHFFFAOYSA-N	432.483	6.009	5	1	IKBF	
CC1(C)CCN(CCOc2ccc3c(ccn3-c3cccc([N+](=O)[O-])c3)c2)c2ccccc21	1772629127	ZLNWOBWUKXQNGJ-UHFFFAOYSA-N	441.531	6.105	5	1	IKBF	
CCc1cnc(-c2cnc(NCc3ccccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174787	NLGKHNKULZBCML-UHFFFAOYSA-N	447.520	5.358	5	1	IKBF	
C[C@@]1(c2cc([N+](=O)[O-])ccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328051	SNAAFUBHTSCBCE-IRLDBZIGSA-N	427.815	5.367	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587857047	ZHFNZLGUSWYISZ-XTZNXHDOSA-N	448.317	5.244	5	1	IKBF	
O=C(NC1CCCC1)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2481215	RCVVYBDVIUOYQK-UHFFFAOYSA-N	446.290	5.896	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2c(ccc(OC)c2[N+](=O)[O-])C3)c1	587361983	DLCQTKSMQKNBFJ-UHFFFAOYSA-N	438.439	6.145	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)c([N+](=O)[O-])c1	587551194	YHIVQZGVMWRGAY-XLIONFOSSA-N	431.322	5.022	5	1	IKBF	
Cc1cc(F)c([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1[N+](=O)[O-]	961784462	NLPUDWMJMRCHMV-QFIPXVFZSA-N	441.503	5.283	5	1	IKBF	
CCCCN(CCCC)CCCOc1ccc2c(=O)c3cc(Cl)c(Cl)cc3[nH]c2c1	1857611365	SDZHQWZKPDMYDE-UHFFFAOYSA-N	449.422	6.659	5	1	IKBF	
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C	28525222	UDUUHDAOCBUOLC-UHFFFAOYSA-N	440.525	5.175	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2	101151819	AWOHFPFOFIIQDJ-ZBYYUNFXSA-N	444.393	5.362	5	1	IKBF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586939972	VORVPCRKESQABU-MRXNPFEDSA-N	429.545	5.613	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cccc([N+](=O)[O-])c4[nH]3)c(Cl)cc12	587077853	AUCLEKYKBVEJIO-NSHDSACASA-N	427.844	5.323	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587743820	BVSKWQOLORSUAQ-LRTDBIEQSA-N	444.304	5.219	5	1	IKBF	
O=C1CCCCN1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	13587491	NRDKFCWQKJPTEO-XMMPIXPASA-N	445.519	5.050	5	1	IKBF	
COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1	82156735	YTJJORUJPJMPJQ-UHFFFAOYSA-N	434.473	5.224	5	1	IKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN([C@H]1C=CCCC1)CC3	95578165	LDHPSQHMFPPXRA-KRWDZBQOSA-N	433.548	5.494	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12	587085128	LGTSFEJIQBCCAO-UHFFFAOYSA-N	430.649	5.011	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1	587962532	YIUMVGOHPBXIOY-RCHUDCCISA-N	447.623	8.325	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccccc1)c1oc2ccc([N+](=O)[O-])cc2c1C	963234996	DYEJMGLNNXQWOZ-WHLCRQNOSA-N	440.543	6.598	5	1	IKBF	
C[N+](C)(C)C[C@H]1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21	1857610637	UNRMTOLTOFYVLP-CYBMUJFWSA-N	446.427	5.894	5	1	IKBF	
O=[N+]([O-])c1cccc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	27527112	JRNWVEJTBSFZTD-RRPNLBNLSA-N	428.532	5.406	5	1	IKBF	
Cc1ccc([C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@]23SCc2ccccc2C3=O)cc1	31909850	CPVDTFUQEXCLOF-URXFXBBRSA-N	430.485	5.247	5	1	IKBF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](Nc5ccc([N+](=O)[O-])cc5)CC[C@H]4[C@@H]3CC[C@@H]12	49014378	RMORRQOSBCEHOX-BLZXGSKESA-N	425.573	5.239	5	1	IKBF	
CCCCCc1nc(-c2cnc(NCCCOC)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174135	MRQZJPBXRXWMJM-UHFFFAOYSA-N	439.516	5.196	5	1	IKBF	
Cc1c(CSc2ccccc2[N+](=O)[O-])nc2ccc(O)c3c2c1-c1ccccc1C3=O	586994199	PMZAYHRAYLCNIL-UHFFFAOYSA-N	428.469	5.661	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c12	587123634	FFHADJMMBAJZRL-UTCJRWHESA-N	444.232	6.016	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc13)CC2=O	587470177	IVUVOYBALLXNPU-RUZDIDTESA-N	442.471	5.903	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2csc(-c3cccc([N+](=O)[O-])c3)n2)N1	587849529	ALEHQTPQTWWPCU-MLCYQJTMSA-N	448.317	5.244	5	1	IKBF	
O=[N+]([O-])c1ccc(C[C@@]2(C(F)F)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1	962638598	LKPPPZAXJMLNHH-OZXSUGGESA-N	449.501	5.045	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=Nc3cccc(F)c3)c2c1	1857635117	AXIDQHHKFZQQMS-UHFFFAOYSA-N	428.345	5.528	5	1	IKBF	
CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC	27558757	KJSAHXIREVLOSH-UHFFFAOYSA-N	442.841	6.717	5	1	IKBF	
CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H]([N+](=O)[O-])CC[C@@H]3[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@@H]23)cc1	96175850	LMFXDBRFRKVFFT-WZIQNDIRSA-N	440.628	5.495	5	1	IKBF	
O[C@@H](CC1CCNCC1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338166	ZWHIUSBPAXESOM-NRFANRHFSA-N	441.415	6.454	5	1	IKBF	
CCCCc1c(O)cc(O)c2c(=O)c3c4c(c(O)c(CCCC)c3oc12)OC(C)(C)C=C4	238765266	YHLOGMMQHFJZFW-UHFFFAOYSA-N	438.520	5.932	5	1	IKBF	
COc1cccc(-n2cc(-c3ccccc3Sc3ccc([N+](=O)[O-])cc3)nn2)c1OC	1857609775	BOAXXJJRBYILQJ-UHFFFAOYSA-N	434.477	5.011	5	1	IKBF	
CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)oc1c2c(c(O)cc13)OC(C)(C)CC2	15206074	IQJQGSQOVYWLMY-UHFFFAOYSA-N	436.460	5.422	5	1	IKBF	biogenic
O=[N+]([O-])c1cc2c(OCC[C@@H]3CCCCN3)c(-c3cccc(F)c3)c(O)nc2cc1Cl	29413999	IMXZTEMZPQPPBP-HNNXBMFYSA-N	445.878	5.219	5	1	IKBF	
Cn1c2nc3ccccc3c-2c(NCCCNC(=S)Nc2ccccc2)c2ccccc21	103076358	XZMOLUCWYUTZPH-UHFFFAOYSA-N	439.588	5.620	5	1	IKBF	
CCO[P@](=O)(CC)Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1	169346786	YNSUEMNXVUMMKD-SSEXGKCCSA-N	426.413	5.630	5	1	IKBF	
COc1cc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Br	586976178	DUHKBNLGAYIATN-VQHVLOKHSA-N	431.293	5.601	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)cc2)cc1	587271471	CHHZOUHDESVBIW-UHFFFAOYSA-N	433.773	6.603	5	1	IKBF	
COc1ccc(-c2cccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)cc1O	587787174	QUPWLVVWFHGRBR-UHFFFAOYSA-N	440.253	5.282	5	1	IKBF	
Cc1nc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163535	DFEZYCAUYVWYFC-IGKBFHKKSA-N	447.539	5.806	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(OCc3ccccc3)cc2[nH]1	586974012	SYPAIGGHOQNBGR-UHFFFAOYSA-N	433.533	6.465	5	1	IKBF	
CCOc1cc([C@H](C)[N+](=O)[O-])c(OCC)n1CC[C@H](c1ccc(F)cc1)c1ccco1	587946903	ZYVUHJUHQKBZRX-QFBILLFUSA-N	430.476	5.578	5	1	IKBF	
COc1ccc2c(c1)[C@](C)(COc1ccc3c(c1)oc(=O)c1ccccc13)N(C(C)C)CC2	962086747	CVOLIFLNYLAPOH-NDEPHWFRSA-N	443.543	5.516	5	1	IKBF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12	1857549431	FDPFACNQHUGBJG-ACCUITESSA-N	446.545	5.797	5	1	IKBF	
Cc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(C)cc5)cc4nc3c2)cc1	43025576	SPWPURUAARVQIL-UHFFFAOYSA-N	445.522	6.509	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccccc2CNCC2CCN(CC3CCCCC3)CC2)cc1	45339323	WCIVWNGTDVORMN-UHFFFAOYSA-N	437.584	5.769	5	1	IKBF	
C[C@@H](C/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1)N(C)C	27647277	VLCUZDNZUQSBTA-ODXZCNLHSA-N	447.586	5.725	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(Br)ccc3Cl)[nH]c12	586979847	DKRPRQFVHHWTGV-UHFFFAOYSA-N	431.471	5.317	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3cccnc3)n2)cc1	28707521	JTUKNZYACBWZPB-LJQANCHMSA-N	433.518	5.531	5	1	IKBF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)C1	82148637	HAFSGRSAYOIKMS-IAGOWNOFSA-N	437.544	5.057	5	1	IKBF	
COc1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2n1	587037648	MBFKEMQICXJDLV-UHFFFAOYSA-N	435.490	5.303	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(C)c3ccccc3)c([N+](=O)[O-])c1)CC2=O	587472877	NWSDDRZMNLDEAV-XMMPIXPASA-N	432.476	5.727	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587743824	BVSKWQOLORSUAQ-ZSEKCTLFSA-N	444.304	5.219	5	1	IKBF	
CCCCN(CCCC)C[C@H](O)c1c(Br)c2ccccc2c2ccccc12	1559794	JRKCGLHVLYUBRH-QFIPXVFZSA-N	428.414	6.691	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(F)c1	49799647	LDDUAEIPVYSOPP-HXUWFJFHSA-N	432.373	6.179	5	1	IKBF	
CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c21	71318374	SRAIOLFXWVOFGL-UHFFFAOYSA-N	431.376	5.575	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3ccnc(Cl)c3[nH]2)ccc1Sc1nc2ccccc2s1	587039618	ZNZFINUWZLZSPS-UHFFFAOYSA-N	439.909	5.947	5	1	IKBF	
O=[N+]([O-])c1ccc(SCc2ccccc2)c([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963099803	PRGUENMFWFIHBD-UQBPGWFLSA-N	434.536	6.136	5	1	IKBF	
O=[N+]([O-])c1cccc2c1NC[C@H]1C2=NN(c2ccccc2)[C@H]1c1ccc(Br)cc1	1772653942	KVNCKAZRIIEPHD-AVRDEDQJSA-N	449.308	5.365	5	1	IKBF	
O=[N+]([O-])c1cccc([C@H]2Nc3ccccc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103934712	FULBDKJGPMWCPB-SSOJOUAXSA-N	445.906	6.877	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	586968591	GDSHSJFSZNXHAI-UHFFFAOYSA-N	431.517	6.117	5	1	IKBF	
Cc1cc2[nH]c(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)nc2cc1[N+](=O)[O-]	587784076	KMWUNDXTXYHOSU-UHFFFAOYSA-N	449.510	6.616	5	1	IKBF	
O=[N+]([O-])c1ccc([C@H]2CCc3ccccc3[C@]23NCCc2nc4ccccn4c23)cc1Cl	962987427	LRMJRBSWLZKTIV-CLOONOSVSA-N	444.922	5.015	5	1	IKBF	
CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O	2356741459	NXJSQJIGCCIMAE-UHFFFAOYSA-N	432.648	8.774	5	1	IKBF	
Cc1ccc(CNc2ncc(-c3nc(C)c(C)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1	82174821	OACXNMKRXGGBIB-UHFFFAOYSA-N	431.521	5.713	5	1	IKBF	
CCCCc1ccc2nc(-c3cc4ccccc4c4ccccc34)cc(N3CCCC3=O)c2c1	95580050	RDCJMVFKXQCJML-UHFFFAOYSA-N	444.578	7.678	5	1	IKBF	
O=[N+]([O-])c1cc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2cc1F	587017047	HAEHKUXKTJSTJV-UHFFFAOYSA-N	439.291	5.149	5	1	IKBF	
CCCCCC[C@H](O)CCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	85589615	QAIWREXEZLJMTC-GOTSBHOMSA-O	444.677	5.311	5	1	IKBF	endogenous,in-man
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c2)cc1	587272154	KZAVUAXMECPMIF-UHFFFAOYSA-N	449.772	6.482	5	1	IKBF	
CC[C@]1(CSc2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2ccc(F)c(Br)c21	587848100	WICABKZZQVFOLJ-HXPMCKFVSA-N	439.350	5.428	5	1	IKBF	
Cc1ccc(NC(=S)Nc2ccc(N=c3c4ccccc4[nH]c4ccccc34)cc2)cc1	653704617	PRTLOTIFUABFLU-UHFFFAOYSA-N	434.568	6.671	5	1	IKBF	
C[C@@]1(c2cc(N3CCSCC3)ccc2[N+](=O)[O-])NCCc2cc(-c3ccccc3)ccc21	962659058	AKUOCQFBQQHDOK-AREMUKBSSA-N	445.588	5.224	5	1	IKBF	
CCOc1cc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1OC(F)F	587131374	ZDJNSYLWPOJQQK-WYMLVPIESA-N	430.454	7.040	5	1	IKBF	
O=c1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2[nH]c2ccc(Cl)c(Cl)c12	1911573816	BSTFKUKYAIXUFK-UHFFFAOYSA-N	440.204	6.679	5	1	IKBF	
CC[C@@H](C)Nc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1	82159880	QRKWEJJUCPKYBE-QGZVFWFLSA-N	427.549	5.016	5	1	IKBF	
Cc1cc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(F)cc2)n(-c2ccccc2)n1	98082320	LBQJZAUGKRBMQP-UHFFFAOYSA-N	439.450	5.748	5	1	IKBF	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279730	PWTXOGHMVGNJBD-AVQMFFATSA-N	425.569	8.337	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(SCc4ccccc4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587454150	WKAIMMUVJFRIDW-MHECFPHRSA-N	433.485	5.384	5	1	IKBF	
CC(C=CC=C(C)C=C[C@@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC(=O)O	2356381470	NYWCITDWPAZNBU-RRPNLBNLSA-N	426.597	5.827	5	1	IKBF	
COc1cccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12	587037565	KDCDQSCVOKDCBL-UHFFFAOYSA-N	434.502	5.908	5	1	IKBF	
Cc1ccc2nc3ccccc3c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587587525	OHBSQSFKNHZWPP-LSYYVWMOSA-N	433.463	6.105	5	1	IKBF	
C[C@@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])NC2(CC2)Cc2ccc(Br)cc21	961326960	SLXCNOLYPUERAD-KRWDZBQOSA-N	441.247	5.318	5	1	IKBF	
CCCn1c([C@H](C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2ccccc21	15937197	ZPESNRBDVQAQQF-ZDUSSCGKSA-N	441.944	6.305	5	3	IKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN([C@@H]1C=CCCC1)CC3	95578166	LDHPSQHMFPPXRA-QGZVFWFLSA-N	433.548	5.494	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)c(Cl)cc12	169337756	NOGYTSMABUTSHH-QKKBWIMNSA-N	442.308	6.884	5	1	IKBF	
OCc1ccc(-c2cc(Cl)cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)cc1	587068061	XOTUFXFXUZWPOX-UHFFFAOYSA-N	436.902	6.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cccc3ccc4cccc2c4c13	587827587	KYXIYEQWBLVESU-YMXBGEKHSA-N	446.319	5.869	5	1	IKBF	
CC(C)CCCCCCCCCCCCCCCCCc1nc2cncc([N+](=O)[O-])c2[nH]1	587957360	KLBZYODQRVYLNF-UHFFFAOYSA-N	444.664	8.306	5	1	IKBF	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CO)C(C)(C)C[C@@H](O)C1	13397720	FNAJVVMDXCOSFY-QNNXVNFWSA-N	434.664	7.486	5	1	IKBF	endogenous,in-man
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c12	587160119	HZVVKLDDVOHSQW-UHFFFAOYSA-N	444.344	5.548	5	1	IKBF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587247834	UWERVDFXHXUMNI-UHFFFAOYSA-N	429.523	7.284	5	1	IKBF	
C[C@@]1(c2c3ccccc3cc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604226	VHZPHZWFAIBYKZ-UHSQPCAPSA-N	432.475	6.576	5	1	IKBF	
O=[N+]([O-])c1cccc(CN(CCc2c[nH]c3ccccc23)Cc2cccc([N+](=O)[O-])c2)c1	71334757	NWKIITRFEBUWHR-UHFFFAOYSA-N	430.464	5.229	5	1	IKBF	
O=C(O[C@H]1C[N+]2(Cc3ccc(F)c(F)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1	103279966	LDEZNTSKWRFAHD-NRFUFCHMSA-N	442.570	5.844	5	1	IKBF	
C[N@@+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2	254135440	PJSJQZZEIMTJHQ-DOVNJDLHSA-N	438.635	6.274	5	1	IKBF	
O=[N+]([O-])c1cccc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c12	587012653	DQXPGUBPVYGBRR-UHFFFAOYSA-N	446.919	6.506	5	1	IKBF	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)s1	587024345	WGSSAURQEFOXPH-UHFFFAOYSA-N	431.521	5.659	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc([N+](=O)[O-])c1	587136304	YIRHAUCKIHUFGY-UHFFFAOYSA-N	449.791	6.925	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587745260	HDRGHLFXWAZQPD-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
C[C@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327545	PWSFMOPIJQFJQK-RBBKRZOGSA-N	427.815	5.367	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2=O	587468170	BNYKBPKWIBFSRJ-JPYJTQIMSA-N	440.452	5.223	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	587575967	LPKWIMCHOWPFCE-QPPBQGQZSA-N	429.384	5.263	5	1	IKBF	
COc1cccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	49802556	HLHSWHRGWJMGGH-OAQYLSRUSA-N	444.409	6.048	5	1	IKBF	
Cc1cc2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc2cc1[N+](=O)[O-]	587165707	JXCFJUVTQMICES-UHFFFAOYSA-N	442.454	5.256	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](CC(=O)O)[C@@H](C[N+](=O)[O-])[C@H]3C)c1	587363490	RTMNNPSDICQOCG-XWIAVFTESA-N	446.459	5.225	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587715884	XZXMNTPHVZLNEW-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
C[C@H](O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1	72124646	KEYNURUITBDQKR-UGSOOPFHSA-N	433.386	5.016	5	1	IKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2cccc(F)c2)c(Br)c1	587645403	AHJOAGPMMUNSCM-UHFFFAOYSA-N	441.256	6.320	5	1	IKBF	
O=C(NCCc1ccccc1F)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1	201459935	LINBXVBXDNJKNX-UHFFFAOYSA-N	430.888	5.511	5	3	IKBF	
Cc1ccc(-c2c3ccc4ccccc4c3nc3c2c(C)nc2c4ccccc4ccc32)cc1	103299553	CBAZXLGKECWDCW-UHFFFAOYSA-N	434.542	8.526	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2-c2cccc([N+](=O)[O-])c2)N1	587746874	LOYWPZDLADSDOE-GTJPDFRWSA-N	442.288	5.182	5	1	IKBF	
COc1cc2[nH]c3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c(=O)c2cc1Cl	1911572215	QXUTZDQIYTUOJI-UHFFFAOYSA-N	433.813	5.941	5	1	IKBF	
COc1ccc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1CCCN(C)C	45228315	HGLOUSFZRJBJJA-UHFFFAOYSA-N	433.508	5.017	5	1	IKBF	
CC(C)CN(C)c1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174266	QBBGDTSKOGAGSK-UHFFFAOYSA-N	445.548	5.935	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc([N+](=O)[O-])c1	587136183	WRWUYJYEFGMWBJ-UHFFFAOYSA-N	447.413	6.865	5	1	IKBF	
Cc1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)c([N+](=O)[O-])c1	587578793	XNXGXPOOEVPZRE-RDGATRHJSA-N	443.411	5.572	5	1	IKBF	
COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@H](CC(C)=O)N2c2ccc(C)cc2)cc1	653787469	VOSUBMIGNBFMCZ-SANMLTNESA-N	428.488	5.950	5	1	IKBF	
CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCO)c3c2)cc1	1857754898	VIWCJNXDJLZFLV-VOTSOKGWSA-N	426.541	6.431	5	1	IKBF	
C[N+](C)(C)c1cccc(C(=O)OCCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)c1	27079141	PNGUEEAKNXBCJK-UHFFFAOYSA-N	438.548	5.554	5	1	IKBF	
COc1ccc([C@H](c2ccc(OC[C@@H]3CO3)cc2)c2cc3ccccc3c3ccccc23)cc1	28529703	LMJUEFYURLWRJX-MXBOTTGLSA-N	446.546	6.959	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)nn1CC(F)(F)F	587092679	WTYDYFCWAQQUHS-UHFFFAOYSA-N	444.398	5.174	5	1	IKBF	
Cc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587145386	VFFYLEGOETZXDH-UHFFFAOYSA-N	446.481	7.349	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1ccc([N+](=O)[O-])cc12	587574313	FCLRKNDZJPFJKB-BVAGGSTKSA-N	437.407	5.186	5	1	IKBF	
O=C1C[C@@H](c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587530338	CAZIDCVHLIEBEF-FQEVSTJZSA-N	433.489	5.121	5	1	IKBF	
CCCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-]	587575058	HUVKKXHFWMPATF-ZJSXRUAMSA-N	435.432	5.182	5	1	IKBF	
CCC[P@@](=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OCC	169346771	VNGPVPAVQLKJGA-HKBQPEDESA-N	440.440	6.020	5	1	IKBF	
Fc1ccc(-n2cnc3ccccc32)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587159370	NPMSFMXKPUQAKT-UHFFFAOYSA-N	428.470	7.014	5	1	IKBF	
C[C@@]1(c2ccc3cc4ccccc4cc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353765	MCTBVBNFNFAPET-JDXGNMNLSA-N	448.493	7.112	5	1	IKBF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccc(C)cc1[N+](=O)[O-]	587391328	VHQLYSMFKIAFCV-QHCPKHFHSA-N	448.475	5.088	5	1	IKBF	
C[C@]1(c2c3ccccc3cc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604225	VHZPHZWFAIBYKZ-LITSAYRRSA-N	432.475	6.576	5	1	IKBF	
COc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3)c2C(C)=O)ccc1O	1857595654	YRQVGXDETQVYRD-DHZHZOJOSA-N	440.455	5.897	5	1	IKBF	
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CN(c2ccccc2)CN1C3	72112445	RDNXZSXVOLGHMP-IBGZPJMESA-N	440.543	5.223	5	1	IKBF	
CCCOCCCNc1ncc(-c2nc(C)c(C)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174065	NYYGQXRQXPHUER-UHFFFAOYSA-N	427.530	5.021	5	1	IKBF	
COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCc1ccccc1	96937406	CMJNOIDGJULNTI-UHFFFAOYSA-N	436.487	5.306	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587814897	JCPZFGVGPMYAMI-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
Cc1nc2c3ccccc3ccc2c2nc3c(ccc4ccccc43)c(-c3nccnc3N)c12	103299577	WGHIRPHUFHHVGV-UHFFFAOYSA-N	437.506	6.590	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccc([N+](=O)[O-])cc1Cl)CC2=O	587461960	MAYNPWDSEQWOST-OAQYLSRUSA-N	426.856	5.404	5	1	IKBF	
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCN(CC(C)C)CN1C3	72111424	BSQRQKNFYOVLIE-GOSISDBHSA-N	434.580	5.065	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587747883	QSQSOPNHHUKGQK-YBTHPKLGSA-N	431.261	5.380	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CCCc1ccc([N+](=O)[O-])cc1)c1ccccc1	963257370	IYEOCRRRBIOATN-DFHRPNOPSA-N	428.576	6.518	5	1	IKBF	
O=[N+]([O-])c1cccc(Sc2nc(-c3cnn4ccc(Br)cc34)cs2)c1	103299140	SZWFCWXRNYXABD-UHFFFAOYSA-N	433.312	5.280	5	1	IKBF	
CC(C)(C)OC(=O)N1CCC(C(=O)c2c(-c3ccccc3)[nH]c3cccc([N+](=O)[O-])c23)CC1	587649724	YERIFOUHSAOAJX-UHFFFAOYSA-N	449.507	5.573	5	1	IKBF	
CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	35190744	ULKZVYWIEFLPMU-UHFFFAOYSA-N	433.295	5.024	5	1	IKBF	
CC(C)CCCCCCCCCCCCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1	587957743	SEAKIBYBYYDHKM-UHFFFAOYSA-N	443.676	8.911	5	1	IKBF	
CCCC[C@H](Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(=O)NCc1ccc(C)cc1	82195595	BWWOKYRQOQAPBV-FQEVSTJZSA-N	438.553	5.314	5	1	IKBF	
O=[S@](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C(c1ccccc1)c1ccccc1	586961956	ZPCFHEFCXBUCRY-MGBGTMOVSA-N	446.575	6.908	5	1	IKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Nc1ccc([N+](=O)[O-])cc1C	587865725	GWCNRFDDQSISDV-UHFFFAOYSA-N	434.374	5.264	5	1	IKBF	
C[C@@]1(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2S1	1772644501	CJZXHRANGXJQKP-IBGZPJMESA-N	435.427	5.421	5	1	IKBF	
COc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(-c4ccccc4)c(=O)c3c2c1	98082473	GVPPMHOSVFSPJV-UHFFFAOYSA-N	427.891	5.571	5	1	IKBF	
CCC[P@@](=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC	169346787	JZVPTAZYTCXRSM-HKBQPEDESA-N	440.440	6.020	5	1	IKBF	
O=C(O)c1cc(-c2nc(-c3ccccc3Cl)cs2)ccc1-c1ccccc1[N+](=O)[O-]	204990606	FCFWLQXTCNEULY-UHFFFAOYSA-N	436.876	6.404	5	1	IKBF	
O=[N+]([O-])c1cc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1Cl	586961319	UQNFXAFOWPYOJI-GDLZYMKVSA-N	425.897	5.163	5	1	IKBF	
Clc1cc(Cl)cc(-c2nc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cs2)c1	587015406	OOTDJBCCJRZYEW-UHFFFAOYSA-N	446.362	7.967	5	1	IKBF	
Cc1cc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc2cc1[N+](=O)[O-]	587020155	ZDQBABDVUCTKKA-UHFFFAOYSA-N	435.328	5.318	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587751463	MTZTYHGXJKRXDW-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
CCCC[C@H](c1nc2ccccc2[nH]1)N(C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]	72138549	GVHVUJWYHRXYLN-HSZRJFAPSA-N	428.492	6.049	5	3	IKBF	
COc1cc(/C=C\c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc(Cl)c1OCC(C)C	587046542	ITBCHSSKBWJRTM-PLNGDYQASA-N	446.847	5.247	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cc(Br)ccc3[N+](=O)[O-])nc3cccc1c23	587101870	OEUABURMZARXJC-UHFFFAOYSA-N	431.245	5.784	5	1	IKBF	
Nc1ccc(-c2ccc3nc(-c4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)[nH]c3c2)cc1N	587271345	AULIJNCVRBDVOC-UHFFFAOYSA-N	437.459	5.762	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ccc([N+](=O)[O-])c1Cl	587541940	GWORUALAEZFNNW-JXFKEZNVSA-N	432.215	5.310	5	1	IKBF	
Nc1ccc(-c2nc(-c3c(-c4ccc(F)cc4)[nH]c4ccccc34)cs2)cc1[N+](=O)[O-]	587923130	PSHYOYHAAKHGMG-UHFFFAOYSA-N	430.464	6.255	5	1	IKBF	
O=C1NC(=O)c2c1c1c3ccc(-c4cccnc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	14945584	AHYFSTZCDSRVKK-UHFFFAOYSA-N	442.478	5.321	5	1	IKBF	
C[N+](C)(Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1	34804381	REXASPCPUGEXQH-UXBLZVDNSA-O	434.387	5.401	5	1	IKBF	
Cc1nc([N+](=O)[O-])cn1C[C@@H](OCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	66078014	RQPGKQJPFHBFNP-GOSISDBHSA-N	440.714	6.018	5	1	IKBF	
CC[C@@H](C)Nc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163800	LREPCVNRHFZKCZ-OAHLLOKOSA-N	431.521	6.053	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cccc(Cl)c3[nH]2)ccc1Sc1nc2ccccc2s1	587035885	VPLPZXIGCWFVGE-UHFFFAOYSA-N	438.921	6.552	5	1	IKBF	
O=[N+]([O-])c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1	587037266	GVLUPAVPTLHDBW-UHFFFAOYSA-N	449.473	5.807	5	1	IKBF	
O=[N+]([O-])c1ccc2c(c1)C(=Cc1ccccc1OCCN1CCCCC1)c1ccccc1-2	1857585941	RSOMQRWXAMURGM-UHFFFAOYSA-N	426.516	6.029	5	1	IKBF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587077530	VTWXRULWVOYTAK-UHFFFAOYSA-N	432.665	5.048	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cccc(Br)c3[nH]2)cc([N+](=O)[O-])c1	587135559	HOUCMMNFUHFPNC-UHFFFAOYSA-N	426.245	6.015	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCc1ccc([N+](=O)[O-])cc1)CC2=O	587471446	QJFHGFNYNQYDHY-DEOSSOPVSA-N	433.460	5.538	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1cc1ccc4cccc5ccc3c1c45)CC2=O	587482381	NYDRUQLBVGPHJM-HKBQPEDESA-N	446.546	7.439	5	1	IKBF	
CC(C)(C)[C@@]1(COc2ccc([N+](=O)[O-])cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587508504	RXGVZMUTBLWLBF-DEOSSOPVSA-N	443.927	5.956	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1cccc([N+](=O)[O-])c1	587576494	OVQOCMUQILXJIC-JYFHCDHNSA-N	439.423	5.206	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587577280	RTGCJMCTDMNESY-XUZZJYLKSA-N	430.416	5.049	5	1	IKBF	
CC[C@H](C)c1ccc2[nH]c(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)c(-c3ccc(C)cc3)c2c1	587643376	TVZAMDIWOWACES-KRWDZBQOSA-N	444.531	6.870	5	1	IKBF	
COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccccc3)cc1[N+](=O)[O-])N(C)[C@H](C)C2	962571782	OVGNSLRXOWHNFI-WGDIFIGCSA-N	448.519	5.157	5	1	IKBF	
Cc1oc(-c2cnc(NCC3CC3)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1	82174336	RMEUDRJYPVTHKG-UHFFFAOYSA-N	427.464	5.504	5	1	IKBF	
CCC(=O)c1c(Nc2cc(Cl)ccc2Cl)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84603890	IPYREURXZSRGHO-UHFFFAOYSA-N	440.670	6.145	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2c(Cl)cc(Cl)cc12	169337937	AUXYJIDOVVHYRY-YWZLYKJASA-N	442.308	6.884	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12	587033660	YXYKTIZRLVUJPA-UHFFFAOYSA-N	429.299	5.242	5	1	IKBF	
O=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)c1ccc(Br)cc1	35048693	USBYGVRZBROGPL-UHFFFAOYSA-N	437.253	5.153	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3cc4ccccc4cc3c2)N1	587815403	MGJJAEKTPHVFAC-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)C1	82135064	QNDKDGGNEADBDY-DLBZAZTESA-N	437.544	5.057	5	1	IKBF	
CC(C)=CCC[C@]1(C)C=Cc2c(c(CC=C(C)C)c(O)c3c(=O)c4cc(O)ccc4oc23)O1	139022365	UYHISJVOASPZNX-MUUNZHRXSA-N	446.543	6.777	5	1	IKBF	
CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OCC	169342905	BAOFSPORUOMYDN-UHFFFAOYSA-N	442.412	5.562	5	1	IKBF	
COc1ccc(-c2nc(NCc3ccc([N+](=O)[O-])cc3)sc2Cc2ccccc2)cc1	210749978	WHPJUIALPNFAMK-UHFFFAOYSA-N	431.517	5.930	5	1	IKBF	
COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC	13817966	SGMCTGDOWCTMEU-UHFFFAOYSA-N	438.613	5.938	5	1	IKBF	
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@H]2COc3ccccc3O2)s1	84687822	CZVVVMJVSLOVTG-KRWDZBQOSA-N	430.913	5.152	5	1	IKBF	
CCO[P@](=O)(CC)Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1	169346769	UPTQCGHREDOBNJ-SSEXGKCCSA-N	426.413	5.630	5	1	IKBF	
O=C1C[C@H](c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587504500	HLILZVHRYVCPRM-RUZDIDTESA-N	447.462	5.898	5	1	IKBF	
O=[N+]([O-])c1cc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1[N+](=O)[O-]	587072991	BMOWYMABAMZCBV-ATVHPVEESA-N	448.866	6.206	5	1	IKBF	
CC(C)[C@@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)N(C)C(=O)OCc1ccccc1	587198507	HODILCXAOSZWFX-DEOSSOPVSA-N	439.519	5.625	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587711784	MGTIZPFMEWHXMD-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
CCOc1cc([C@@H](C)[N+](=O)[O-])c(OCC)n1CC[C@@H](c1ccc(F)cc1)c1ccco1	587946898	ZYVUHJUHQKBZRX-APWZRJJASA-N	430.476	5.578	5	1	IKBF	
Cc1sc2c(c1C)CCN[C@H]2c1cn(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc12	963018251	FJLPUODRCCKOOS-IBGZPJMESA-N	427.526	5.246	5	1	IKBF	
Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1C	13812794	NAYIMUYVNCFQLF-UHFFFAOYSA-N	438.060	7.226	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337770	NZZKKFQUDUMUCW-HRAATJIYSA-N	441.415	6.596	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccc(Cl)cc4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587421481	MNJFZHVODJAMTJ-SBUREZEXSA-N	437.835	5.538	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(C)cc3)c([N+](=O)[O-])c1)CC2=O	587468183	BVMLKBMNNWCYTJ-DEOSSOPVSA-N	433.460	6.060	5	1	IKBF	
Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587509636	VPEPJGBZEMYMCT-AREMUKBSSA-N	447.918	6.344	5	1	IKBF	
CCCCc1ccc(-n2c(OCC)cc([C@H](C)[N+](=O)[O-])c2OCC)c(Br)c1	587935407	GFQFRVGPOKZCHX-AWEZNQCLSA-N	439.350	5.718	5	1	IKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3ccc(C(F)(F)F)cc3)c12	1911580287	BGIHBAWNQJCRRQ-UHFFFAOYSA-N	430.385	6.662	5	1	IKBF	
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)c(F)c1	96269762	ZBPGILZGNLFHOC-UHFFFAOYSA-N	442.425	5.350	5	1	IKBF	
Clc1ccccc1OCc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)o1	587065251	WNGCLSITABQLPI-UHFFFAOYSA-N	426.863	6.152	5	1	IKBF	
O=C(Nc1ccc(Cl)cc1)Nc1ccc(N=c2c3ccccc3[nH]c3ccccc23)cc1	653699640	WIPNHPBSPZCVTE-UHFFFAOYSA-N	438.918	6.851	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccn3)n2)cc1	28707540	SDJMPKBMUQVWLU-IBGZPJMESA-N	433.518	5.531	5	1	IKBF	
CCCN(CCC)C(=O)Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2c(Cl)cc(Cl)cn12	40943383	HFLZKYYKRXMNPI-UHFFFAOYSA-N	449.338	5.407	5	1	IKBF	
O=C(NCCN1CCCC1)c1cc2c3ccccc3[nH]c2c2cc(Br)ccc12	73129507	PUMRIELWNNXSIV-UHFFFAOYSA-N	436.353	5.062	5	1	IKBF	
CCCCCc1nc(-c2cnc(NC3CCCCC3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163467	PWLQWYXVNJRXHK-UHFFFAOYSA-N	449.555	6.493	5	1	IKBF	
O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)s1)c1ccc(F)cc1	299827758	HREKRTHODQUWPW-UHFFFAOYSA-N	436.424	5.297	5	1	IKBF	
COC(=O)Nc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c([N+](=O)[O-])c1	587097952	MCXVPTXMRGTSOS-UHFFFAOYSA-N	439.427	5.508	5	1	IKBF	
C[C@@]1(c2cc3cc([N+](=O)[O-])ccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339263	FMYIUEUXBCHIJX-VWNXMTODSA-N	433.391	5.460	5	1	IKBF	
Cn1c2cc3ccc(Br)cc3cc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3	71405078	RIEFBMIFXQWSPK-UHFFFAOYSA-N	436.305	5.497	5	1	IKBF	
Cc1cnc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174302	GUXWBIBGAUWBRB-SOHDHNSJSA-N	433.512	5.498	5	1	IKBF	
c1ccc2c(c1)Sc1ccccc1N2CCc1nc2c3ccccc3c3ccccc3c2[nH]1	587041095	VHXDPYOLXOXBRY-UHFFFAOYSA-N	443.575	7.715	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2cc1F	587082009	CHSPSEMFENSIDN-UHFFFAOYSA-N	434.814	5.851	5	1	IKBF	
Cc1cc(Br)c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1F	587137523	AGRAKXYXVFHCAK-UHFFFAOYSA-N	429.043	5.111	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1	587271515	DTGFTIFSEKNLPD-UHFFFAOYSA-N	433.427	6.027	5	1	IKBF	
C[C@]1(c2ccc3c(ccc4ccccc43)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962626555	BULNFIPPHVONRY-KYJUHHDHSA-N	446.550	5.903	5	1	IKBF	
CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1	1772598955	SVHWONMKISTAFG-UHFFFAOYSA-N	433.573	5.801	5	1	IKBF	
COc1ccc2c(c1OC)C[N@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@@H]1C2)OCO4	1857606581	YIOYIDNMGMLLPO-PWUYWRBVSA-N	444.551	5.193	5	1	IKBF	
CCCCN(CCCC)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	1857607153	VVCDWTSXMQEYMR-UHFFFAOYSA-N	448.907	5.815	5	1	IKBF	
COc1cc(C(=O)Oc2ccccc2-c2cc3c4c(cccc4n2)CC3)ccc1[N+](=O)[O-]	587210746	GRCGMGKCTFCHST-UHFFFAOYSA-N	426.428	5.136	5	1	IKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc(F)cc2)c(Br)c1	587645547	CBTAXLISPVXMFX-UHFFFAOYSA-N	441.256	6.320	5	1	IKBF	
CC(C)(C)Oc1cc(-c2ccccc2)c(O)n1-c1cccc(Br)c1[N+](=O)[O-]	587936764	KWPCACJEZBRMNJ-UHFFFAOYSA-N	431.286	5.698	5	1	IKBF	
[O-][N+]1(Cc2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1	28393697	KXQGWTNCXACIKF-UHFFFAOYSA-N	435.873	6.008	5	1	IKBF	
Cc1cccc2cc(-c3nc4ccccc4c4nc5c6nsnc6ccc5n34)c(=O)oc12	66259688	ALLSRMOTZSFDFJ-UHFFFAOYSA-N	435.468	5.122	5	1	IKBF	
CCCCCc1nc(-c2cnc(N(C)CC(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163513	SPYIKSYAJHGPEN-UHFFFAOYSA-N	437.544	5.840	5	1	IKBF	
COc1cccc(-c2cc(=O)c3cc4c(=O)cc(-c5cccc(OC)c5)oc4cc3o2)c1	103176771	FQLOOMYEOKJZCL-UHFFFAOYSA-N	426.424	5.251	5	1	IKBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587266937	QORCQKZXUOAUFE-ZETCQYMHSA-N	445.741	5.104	5	1	IKBF	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1	587269441	NNTUOPSEQNMART-UHFFFAOYSA-N	441.516	6.015	5	1	IKBF	
CC(C)(C)c1nc(Nc2ccc([N+](=O)[O-])cc2Cl)sc1Cc1ccc2c(c1)OCO2	1772599830	NVLSLNIYBJJPFU-UHFFFAOYSA-N	445.928	6.065	5	1	IKBF	
COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1	84759348	LVQGYOAKAHMPNK-SXGWCWSVSA-N	440.459	5.108	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc([N+](=O)[O-])cc1C(F)(F)F	587548497	NXYKDGIYXWHVTJ-YLJYHZDGSA-N	431.322	5.022	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3cc4ccccc4cc3c2)N1	587816475	YRNLCESNDYYKMK-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc([N+](=O)[O-])c1	587137056	QVEJAMGYVJJEKZ-UHFFFAOYSA-N	446.482	5.085	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587743812	BVSKWQOLORSUAQ-ASSNKEHSSA-N	444.304	5.219	5	1	IKBF	
Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3NCCc4c3sc(C)c4C)cc2[N+](=O)[O-])c1	963007693	HXEFPRXGVUFTLR-DEOSSOPVSA-N	436.577	6.732	5	1	IKBF	
COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@@H](C)C(C)C)cc1	774400	NXNXFJHLVVIBHS-ZDUSSCGKSA-N	443.887	5.353	5	1	IKBF	
C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccccc1	84689832	REUTYIHUYWUKIM-UHFFFAOYSA-N	443.558	6.975	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1	104060200	MNLWSCSOOBGMEA-HXUWFJFHSA-N	433.493	5.150	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](Cc1ccccc1[N+](=O)[O-])(c1ccc(OC)cc1)CC2=O	587472507	IWLXQMMFWSBFAN-AREMUKBSSA-N	447.487	5.365	5	1	IKBF	
CC(C)=CCCC(C)=CCc1cc(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	2356643290	NJUOFNWUQROAJI-UHFFFAOYSA-N	448.559	6.807	5	1	IKBF	
CC(C)=CCCC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)C=CC(C)(C)O2	2356648554	HRVRLGBIRKQVCX-UHFFFAOYSA-N	446.543	6.777	5	1	IKBF	
O=[N+]([O-])c1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	27527113	JRNWVEJTBSFZTD-SVBPBHIXSA-N	428.532	5.406	5	1	IKBF	
C[C@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169684279	KWEWGNPMETZMTR-SQPFWOCISA-N	448.756	5.880	5	1	IKBF	
COc1ccc2c(c1)C(=O)c1c-2c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccc(OC)cc12	299825150	WWSDECIAGVWFCL-RUDMXATFSA-N	428.400	5.135	5	1	IKBF	
COc1c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc(Cl)c(C)c1[N+](=O)[O-]	586992972	GWZNHKCHMPLRGZ-UHFFFAOYSA-N	444.874	6.300	5	1	IKBF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1c(Cl)cccc1[N+](=O)[O-]	961777231	BXVIEPGLFZDWQQ-NRFANRHFSA-N	443.931	5.489	5	1	IKBF	
O=[N+]([O-])c1cccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)c1	28392310	FODHMRWFYGYHFP-UHFFFAOYSA-N	429.564	5.325	5	1	IKBF	
N=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	299857070	CIWASVARBFPFRN-AWAAXKIWSA-N	431.473	5.229	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	586969701	VWMRGVVIBBFRFQ-UHFFFAOYSA-N	446.401	5.935	5	1	IKBF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)C1	82135068	QNDKDGGNEADBDY-IAGOWNOFSA-N	437.544	5.057	5	1	IKBF	
CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CO	238740362	DLMCYEPKRUIRPR-VGNCPUALSA-N	448.647	7.746	5	1	IKBF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	586882154	KUOJOTQAOSLGLG-UHFFFAOYSA-N	428.495	6.174	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])ccc1SCc1ccco1)CC2=O	587494582	YGUKJALOCNKFES-OAQYLSRUSA-N	439.489	5.845	5	1	IKBF	
O=C1C[C@](CCCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)Oc2c1ccc1c2CCCC1	587512214	MASOGTYXQOKISJ-MUUNZHRXSA-N	441.527	6.357	5	1	IKBF	
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)C)ccc2n1C(C)C	28525036	IFFPKDDENHRQBS-UHFFFAOYSA-N	442.541	5.421	5	1	IKBF	
CCc1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1	587038340	REKKHUPACVBLER-UHFFFAOYSA-N	432.530	6.461	5	1	IKBF	
O=[N+]([O-])c1ccc2c(Oc3ccc4c(c3)CCC4)c(-c3ccc(Cl)c(Cl)c3)[nH]c2c1	587644710	LBEHIAVHCGFHBP-UHFFFAOYSA-N	439.298	7.331	5	1	IKBF	
CC1(C)COP(=O)(C(c2cccc([N+](=O)[O-])c2)P2(=O)OCC(C)(C)CO2)OC1	40864145	QOHDCISXZMOCSL-UHFFFAOYSA-N	433.334	5.126	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1Cc1nc(-c2cnn3ccc(Br)cc23)cs1	103299212	MCUVKXKQXHMEHX-UHFFFAOYSA-N	429.299	5.028	5	1	IKBF	
CCN1C(=O)C[C@@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@H]1c1ccccc1Cl	587062148	UQCMITCIKXYKFB-MYYSRTQBSA-N	441.922	5.390	5	1	IKBF	
O=C1c2ccc(O)cc2O[C@](Cc2ccccc2[N+](=O)[O-])(C2CC2)[C@@H]1c1ccc(F)cc1	587330906	CGAZRWXBTUMFMY-ILBGXUMGSA-N	433.435	5.190	5	1	IKBF	
Cc1c(-n2cccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cccc1[N+](=O)[O-]	587744975	IQOMLHYCWMPYGC-GTJPDFRWSA-N	444.304	5.219	5	1	IKBF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(F)cc([N+](=O)[O-])c3)c2)[nH]1	1772638614	WBBWQYPLIVVBKV-UHFFFAOYSA-N	439.447	5.791	5	1	IKBF	
O=C(CSc1snnc1-c1ccc(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-]	40413585	LVGAJAFKOUKCPY-UHFFFAOYSA-N	441.321	5.151	5	1	IKBF	
O=[N+]([O-])c1cc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1Cl	587069742	NXEIEDUIOMFHNL-SFQUDFHCSA-N	438.314	6.951	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OCc3ccc([N+](=O)[O-])cc3)c1)CC2=O	587471158	OCQMYKOJZXLLHV-XMMPIXPASA-N	433.460	5.538	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Br)cc1	49802753	WYMZJAXBOGNVIB-HXUWFJFHSA-N	443.272	5.923	5	1	IKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(-c2ccccc2)cc1	49807815	QREDJWIIDQVKDI-AREMUKBSSA-N	428.532	6.896	5	1	IKBF	
Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](c4cccc([N+](=O)[O-])c4)CC(O)=C32)cc1	103890112	OXISDMSNVWSNKT-NIYFSFCBSA-N	425.488	6.532	5	1	IKBF	
COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2nnc(-c3ccccc3)o2)cc1	64532166	MQGSTYMQXZKGAX-UHFFFAOYSA-N	439.431	5.173	5	1	IKBF	
COc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C)ccc1O	96913172	WAYHIEPUVVZKRH-QYDGOFIISA-N	435.436	5.152	5	1	IKBF	
C[C@]1(Cc2c([N+](=O)[O-])ccc(F)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335948	RWXZVYZYQANTAY-NZQKXSOJSA-N	443.377	5.078	5	1	IKBF	
C[C@]1(c2cc([N+](=O)[O-])c(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587373316	IJZUXEOZIRKLOR-FXAWDEMLSA-N	433.844	5.429	5	1	IKBF	
Cc1ccc(NC(=S)Nc2ccc(N=c3c4ccccc4[nH]c4ccc(C)cc34)cc2)cc1	653762812	OEOFHRKSLMFEHQ-UHFFFAOYSA-N	448.595	6.979	5	1	IKBF	
O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3	14945582	YCJQPXOFHDMQBR-UHFFFAOYSA-N	433.389	5.278	5	1	IKBF	
CC(C)NCC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338544	ULUXBBFOJGTKKM-HXUWFJFHSA-N	429.404	6.452	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc([N+](=O)[O-])cc1)(c1ccc(Cl)c(Cl)c1)O2	587374041	FVNNEJBKEJJQLS-JOCHJYFZSA-N	443.286	5.701	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587711521	KVYARXGMTZPTAE-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1	49807851	GHECULMSYYJOBB-FQEVSTJZSA-N	431.330	5.991	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cccc(Br)c3[N+](=O)[O-])nc3ccc(O)c1c23	586985686	ZOMBEAJEUYQOIC-UHFFFAOYSA-N	447.244	5.490	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)c(Cl)cc2[nH]1	587055392	PXHHCUUDKZKMMW-INIZCTEOSA-N	441.702	5.558	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Br)cc(F)c3[nH]2)cc([N+](=O)[O-])c1	587136251	XUQKUUKSLGXWPH-UHFFFAOYSA-N	444.235	6.154	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	587702344	YNVXECYZTKMGNX-YPMLDQLKSA-N	427.701	5.142	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587747126	MFFYHDGOPWWNOD-ASSNKEHSSA-N	444.304	5.219	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3ccc4cccc5ccc2c3c45)N1	587823611	QHHKWOOQFLDEOX-PTFIGZPYSA-N	444.347	7.109	5	1	IKBF	
COc1ccccc1CN(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)/C=C/c1ccc(F)cc1	1911585287	ZDRWSXLQPKHITA-MDWZMJQESA-N	438.430	5.124	5	1	IKBF	
C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1	82134410	KPQKNJJQZLVHGR-KKSFZXQISA-N	437.544	5.105	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(SC(F)(F)F)cc2[nH]1	586969733	WWVNISMKBHXJRD-UHFFFAOYSA-N	427.473	6.498	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c(Cl)cc12	587078200	KNUVWHAZDBPOJX-SNVBAGLBSA-N	445.834	5.463	5	1	IKBF	
CNc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1[N+](=O)[O-]	587363510	SOQCBOUOLWADDQ-UHFFFAOYSA-N	425.444	6.274	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)cc1[N+](=O)[O-])CC2=O	587473544	XIMKJDGLQJIPSC-HSZRJFAPSA-N	447.443	5.325	5	1	IKBF	
Cc1nc2oc3ccccc3c(=O)c2cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524063	JEKMBVGWGFFIEZ-HHHXNRCGSA-N	425.484	5.409	5	1	IKBF	
C[C@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])NC2(CC2)Cc2ccc(Br)cc21	961327025	SLXCNOLYPUERAD-QGZVFWFLSA-N	441.247	5.318	5	1	IKBF	
Nc1ccc2c3c1[C@@]1(c4ccccc4CC[C@H]1c1ccc([N+](=O)[O-])c4ccccc14)N(CC3)C2	962948637	BDQYKNKGOCJTBT-SVEHJYQDSA-N	447.538	5.676	5	1	IKBF	
Oc1c(Br)cc(Br)c2nc3cc(Oc4ccccc4)ccc3nc12	1857651226	YQTDQWZLTYANTG-UHFFFAOYSA-N	446.098	5.806	5	1	IKBF	
O=C(O)c1ccccc1C(=O)c1ccc(Nc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	1911573565	QRQBIPAAZJSKBJ-UHFFFAOYSA-N	431.231	5.574	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1	299829604	KNBUKZWOXRSVHG-UHFFFAOYSA-N	430.533	5.726	5	1	IKBF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc([N+](=O)[O-])c(Cl)cc3[nH]1)N2	587031194	MEVNFCUMHBVINQ-VYJZUSIPSA-N	449.945	5.251	5	1	IKBF	
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587053150	BTWOHESDRTWZOZ-LLVKDONJSA-N	445.262	6.105	5	1	IKBF	
COc1ccc(C(=O)c2ccccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1F	587145498	ZNLCIGFPOQSSIZ-UHFFFAOYSA-N	448.457	5.705	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(C)c1[N+](=O)[O-]	587267418	KBGIICQZDKMIHG-UHFFFAOYSA-N	433.365	5.158	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587716287	ZDWVSVLJZYBZOK-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
O=[N+]([O-])c1c[nH]c([C@@]2(C(Cl)(Cl)Cl)NCCc3cc(-c4ccccc4)ccc32)c1	962672412	YBVKNTPIWLVPHN-IBGZPJMESA-N	436.726	5.349	5	1	IKBF	
O=C(c1ccccc1)N1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1cccc([N+](=O)[O-])c1	103939847	LOSJLHTUQZBJFL-RUZDIDTESA-N	439.471	6.065	5	1	IKBF	
Cc1c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]	587097977	MMPXTNCJSJHKQE-UHFFFAOYSA-N	439.427	5.855	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587749192	XVFGMHGTYSRHGP-ZSEKCTLFSA-N	448.336	5.110	5	1	IKBF	
Cc1cc(C)cc(-c2c(OCCc3ccccn3)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1	29475279	LZRGENADTAXSCF-UHFFFAOYSA-N	449.894	5.390	5	1	IKBF	
COC(=O)[C@H](Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	39242735	RRELKJRZTYGZOO-HSZRJFAPSA-N	435.476	5.978	5	1	IKBF	
COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC	95577862	CKKXZSLUGHPLGQ-UHFFFAOYSA-N	440.519	5.742	5	1	IKBF	
Nc1cc(-c2ccc3c(CC(=O)O)cn(Cc4cccc(Cl)c4)c3c2)cc([N+](=O)[O-])c1	103264228	KXSIZUGYDOJFQU-UHFFFAOYSA-N	435.867	5.128	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3ccc(CO)cc3[nH]2)ccc1Sc1nc2ccccc2s1	587038372	RWPLJDVMGAOQAT-UHFFFAOYSA-N	434.502	5.391	5	1	IKBF	
O=C1c2ccccc2-c2cc(Cc3ccc(Br)cc3[N+](=O)[O-])nc3cccc1c23	587101559	HWODOFHGFUUDOJ-UHFFFAOYSA-N	445.272	5.708	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)c2)cc1	587271463	DCKVNRPXNNLYHE-UHFFFAOYSA-N	433.773	6.603	5	1	IKBF	
Cc1[nH]c2cc(F)ccc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O	587635738	MIIYFIMBRJLDCS-DHIUTWEWSA-N	444.418	5.074	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1-n1cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587747642	PCAFUCOMCYLVNS-YEJXKQKISA-N	444.304	5.219	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ccc4ccccc4c3c2)N1	587815608	OAAGOERPFKBPJN-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
COc1ccc(-c2cccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c2C)c(OC)c1	587929303	MMRKMTDYNVCHCD-UHFFFAOYSA-N	434.408	5.039	5	1	IKBF	
COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC2CCCC2)cc1	774005	HVOWRXJIECMJHJ-UHFFFAOYSA-N	441.871	5.251	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587846444	HNIFXMDAMHMVFK-BIBXISHDSA-N	447.329	5.849	5	1	IKBF	
COc1ccccc1Oc1nc2c(c(C)nc3ccccc32)c(=O)n1-c1ccc(Cl)cc1	82152895	ABPSVTJSLDCCBP-UHFFFAOYSA-N	443.890	5.697	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	586971977	CNIKBYKPTBILPS-UHFFFAOYSA-N	429.505	5.983	5	1	IKBF	
O=C(Nc1ccc(Br)cc1)c1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587645279	NSRIQKWMQRCDMF-UHFFFAOYSA-N	428.164	5.110	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2cc(O)n(-c3ccc(Oc4ccc5c(c4)CCC5)c(F)c3)c2O)cc1	587945107	JWCQZHRWUOOVNG-UHFFFAOYSA-N	446.434	5.884	5	1	IKBF	
CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2	14978598	WUFOGTRCLDMXRM-RYTRXMBJSA-N	439.968	6.106	5	1	IKBF	
CC[N+](C)(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1	33857850	BIQVZNLCZTYMPP-PXBBAZSNSA-N	432.713	5.818	5	1	IKBF	
O=c1c2cc(Br)c3ccccc3c2oc(=S)n1-c1ccccc1[N+](=O)[O-]	169324315	GXKACRPBCVAHAH-UHFFFAOYSA-N	429.251	5.137	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C\c2c3ccccc3cc3ccccc23)N1	587819746	MWSYPCVHRGJDDI-AVGFLDTFSA-N	446.363	7.183	5	1	IKBF	
CCN(CC)CCCOc1ccc2cc3ccc(OCCCN(CC)CC)cc3nc2c1	29413665	LMIYQXPRAFDODK-UHFFFAOYSA-N	437.628	5.609	5	1	IKBF	
O=C1N[C@@H]2[C@H](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)SC[C@@H]2N1	198280725	AKVNOAJJWXUFFK-XTJBDQBJSA-N	428.557	5.493	5	1	IKBF	in-vitro
CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H]([N+](=O)[O-])CC[C@@H]3[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@H]4[C@H]23)cc1	261132713	LMFXDBRFRKVFFT-CJCCWIOUSA-N	440.628	5.495	5	1	IKBF	
C[C@]1(CSc2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369987	SHJJDYAPUYABLV-JTHBVZDNSA-N	439.464	5.349	5	1	IKBF	
CCCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2481210	MXFQYIFFKJZDPS-UHFFFAOYSA-N	434.279	5.754	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1)CC2=O	587461466	KKOUIPNQPXJQGD-NRFANRHFSA-N	426.856	5.404	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587712065	NJNHLSNGBKFGAE-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ncccc3[N+](=O)[O-])cc2)N1	587747190	MZYCPGLJNYINIO-MPBGBICISA-N	442.288	5.182	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587748315	UIYUOKNJYULXOK-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
CN1c2ccccc2C(=O)N(c2ccccc2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	95585183	HFGIRECQEHNHAO-DEOSSOPVSA-N	441.512	6.119	5	1	IKBF	
Cc1nc2c3ccccc3ccc2c2nc3c(ccc4ccccc43)c(-c3ccc(O)cc3)c12	103299562	GVWPNGQUNOXOJX-UHFFFAOYSA-N	436.514	7.924	5	1	IKBF	
Cc1ccc(-c2cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c3cccc(Cl)c3n2)o1	587082614	SQYFAFYTELFHCN-UHFFFAOYSA-N	439.258	6.562	5	1	IKBF	
COC(=O)c1cc2[nH]c(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)nc2cc1OC	587136271	YDYBKTFULUJIJW-UHFFFAOYSA-N	435.411	5.048	5	1	IKBF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587159738	WELSUSYXEGDJNK-UHFFFAOYSA-N	434.474	6.065	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	587576034	MHKPJLKWSZGZSL-RDGATRHJSA-N	442.427	5.049	5	1	IKBF	
COc1ccc2c(c1OC)C[N@@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@H]1C2)OCO4	1857606579	YIOYIDNMGMLLPO-GIGWZHCTSA-N	444.551	5.193	5	1	IKBF	
CCN(CC)CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc([N+](=O)[O-])cc12	29206015	QBFWZKUKHJWRDG-UHFFFAOYSA-N	449.342	5.342	5	1	IKBF	
O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@H]2c1ccc(F)cc1	98083846	UYBCVNHWEVOUAV-QFIPXVFZSA-N	445.425	5.428	5	1	IKBF	
Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccncc4)CC3)c2)c(C)c1	103230418	YLDJYKXIGASEPV-UHFFFAOYSA-N	446.551	5.784	5	1	IKBF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)OCc1ccc([N+](=O)[O-])cc1	587628586	WDFHWSIKMKOGFB-UHFFFAOYSA-N	446.303	5.779	5	1	IKBF	
O=[N+]([O-])c1cnc2[nH]c(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)nc2c1	587783936	JMWVKFBRBREQKS-UHFFFAOYSA-N	436.471	5.703	5	1	IKBF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc([N+](=O)[O-])c(Cl)cc3[nH]1)N2	587031193	MEVNFCUMHBVINQ-RGEMTFFCSA-N	449.945	5.251	5	1	IKBF	
O=[N+]([O-])c1ccc2c(-c3c(F)cccc3Cl)c(-c3ccccc3Br)[nH]c2c1	587645648	ATQCOYBUEDDDFN-UHFFFAOYSA-N	445.675	6.965	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587822227	JKMGGUGKQGPTMH-DLUDVSRJSA-N	448.335	6.331	5	1	IKBF	
CC(C)=CCCC(C)=CCc1cc2c(=O)c3ccc(O)cc3oc2c2c1OC(C)(C)C=C2	2356471938	FWYAJAZTGLXSRW-UHFFFAOYSA-N	430.544	7.071	5	1	IKBF	
Cc1ccc(C2=NO[C@@]3(CSc4ccccc4C3=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	103190468	MMCIUJFHXKLMJO-URXFXBBRSA-N	430.485	5.149	5	1	IKBF	
O=C(NCCCNc1nc2ccc(F)cc2c2[nH]c3ccccc3c12)Nc1ccccc1	169348178	LTXAZBHETGTMQO-UHFFFAOYSA-N	427.483	5.632	5	1	IKBF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	586881381	DPKGMYZDWDFZSU-UHFFFAOYSA-N	428.495	6.174	5	1	IKBF	
CC[C@@]1(CSc2ccccc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609305	UYTDGWTYDLCRNV-OFNKIYASSA-N	437.473	5.203	5	1	IKBF	
COc1cccc2cc3c(nc12)[C@](c1ccc(Cl)cc1)(c1cccc([N+](=O)[O-])c1)NCC3	963061509	CMSOTODFVCUCOZ-VWLOTQADSA-N	445.906	5.243	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1C(=O)O	963242951	QTJODVDWLZPNBT-UZTOHYMASA-N	444.531	5.550	5	1	IKBF	
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1cccc(Br)c12	45255931	XFNJYWWMGGRZQM-UHFFFAOYSA-N	425.688	7.091	5	1	IKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12	169337912	UMJBBMYHYLHFNX-LIRRHRJNSA-N	442.308	6.884	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587108888	CFPBIMQOGXEEFG-UHFFFAOYSA-N	439.699	5.633	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)Nc1ccc([N+](=O)[O-])cc1	587861454	QBAITZDJPVXIED-UHFFFAOYSA-N	437.308	5.409	5	1	IKBF	
CC(C)=CCCC(C)=CCc1c2c(c3oc4cc(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2	2356487319	WUGOVOJKFCGSKF-UHFFFAOYSA-N	446.543	6.777	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c(F)cnc(Br)c2[nH]1	586968721	IBOQHVWIGMOUGE-UHFFFAOYSA-N	425.283	5.183	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(F)c(F)c(Br)cc4[nH]3)cc2)cc1	587271947	LRNLEMGFNYTVOZ-UHFFFAOYSA-N	446.207	5.971	5	1	IKBF	
COc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	49802555	HLHSWHRGWJMGGH-NRFANRHFSA-N	444.409	6.048	5	1	IKBF	
Cc1oc(-c2cnc(N3CCCCC3)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1	82221477	ACSVSMHKSYZGEG-UHFFFAOYSA-N	441.491	5.673	5	1	IKBF	
C[C@@]1(c2ccc3c(ccc4ccccc43)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603926	SKCHJGCLXZXSCV-UHSQPCAPSA-N	432.475	6.576	5	1	IKBF	
CC(C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1NC(=O)c1ccc([N+](=O)[O-])cc1	587623127	LYBNEWDMCRMPNT-UHFFFAOYSA-N	442.273	5.091	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)N1	587691059	BOQRJLYQMCUNKQ-QZTNRIJFSA-N	434.092	5.427	5	1	IKBF	
Nn1c(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cc3c2c1=O	28708398	BYOROJUBRMOKEZ-UHFFFAOYSA-N	433.298	5.299	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1c2c(c3oc4cc(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2	238753297	WUGOVOJKFCGSKF-RQZCQDPDSA-N	446.543	6.777	5	1	IKBF	
CC(C)=CCOc1ccc2c(C)c(Cc3nc4cccc([N+](=O)[O-])c4[nH]3)c(=O)oc2c1C	586917141	FNHWOLQESWQHEU-UHFFFAOYSA-N	433.464	5.130	5	1	IKBF	
Brc1cc2c(cc1/C=C\c1nc3c4ccccc4c4ccccc4c3[nH]1)OCO2	586999353	YGAVFTGVNXGJGB-KTKRTIGZSA-N	443.300	6.531	5	1	IKBF	
Clc1cccc(-c2nc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cs2)c1Cl	587015330	MIGLVNOZHLLFLU-UHFFFAOYSA-N	448.338	6.757	5	1	IKBF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3[N+](=O)[O-])c(N3C(=O)c4ccccc4C3=O)c2c1	587642554	MMQOPWSECMLVQK-HNNXBMFYSA-N	439.471	6.057	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC/C2=C/c2cccc([N+](=O)[O-])c2)N1	587745872	IKXAJTVIOCMDNP-IUQILGMVSA-N	431.305	5.493	5	1	IKBF	
C(=C/c1nc2c3ccccc3c3ccccc3c2[nH]1)\c1ccc(OCc2ccccc2)cc1	587784099	LECKKYIFDGADLA-KNTRCKAVSA-N	426.519	7.619	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O	15253989	PDMXCKAIRCJBTE-QGOAFFKASA-N	448.559	6.807	5	1	IKBF	
O=c1oc2c(ccc3ccccc32)c(O)c1Cc1c(O)c2ccc3ccccc3c2oc1=O	62242486	KBHRBSXATKDYFH-UHFFFAOYSA-N	436.419	5.208	5	1	IKBF	
O=[N+]([O-])c1cc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2cc1Cl	587072165	WREBTJLHSOLRAK-TWGQIWQCSA-N	440.286	6.527	5	1	IKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587692773	LQBMBNBPFMXOER-XTZNXHDOSA-N	427.701	5.338	5	1	IKBF	
Cc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1nc(O)c1c(N(C)C)cccc12	1857568145	GMQILJFIQAJZFL-UHFFFAOYSA-N	441.575	5.434	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1	49802871	IEVTWPPTWHIEGU-SANMLTNESA-N	446.522	7.208	5	1	IKBF	
Clc1ccc(OCc2nc3c4cccnc4c4ncccc4c3[nH]2)c(Br)c1	586976883	QVBPBBJELPKUIY-UHFFFAOYSA-N	439.700	5.654	5	1	IKBF	
Cc1c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980240	TWKXAOKXVVNPDE-UHFFFAOYSA-N	434.253	5.305	5	1	IKBF	
C[C@]1(c2c(Cl)cccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327833	RTYLYIVRMZWHKM-UGKGYDQZSA-N	427.815	5.367	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2cccc([N+](=O)[O-])c2)n1	587576776	PQPAINJYERJJHY-RCZVLFRGSA-N	440.411	5.065	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587751465	MTZTYHGXJKRXDW-WHEQGISXSA-N	441.300	5.787	5	1	IKBF	
Cc1nc(-c2cnc(NCc3ccccc3F)nc2-c2cccc([N+](=O)[O-])c2)sc1C	82163826	VKIKNRPHUOOBDE-UHFFFAOYSA-N	435.484	5.543	5	1	IKBF	
C[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327548	PWSFMOPIJQFJQK-UNMCSNQZSA-N	427.815	5.367	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)O2	587408403	MOZGPKIQAGKFMO-OQRWROFFSA-N	443.499	5.337	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3)c(-c3nc4ccccc4[nH]3)c12	587643898	KIIHYZMNGXPOER-UHFFFAOYSA-N	433.265	6.049	5	1	IKBF	
COc1ccc(-n2c(C)nc3c(-c4ccc(Cl)cc4)nc4ccccc4c3c2=O)cc1	28646052	VDIRAKJSZVXYEM-UHFFFAOYSA-N	427.891	5.571	5	1	IKBF	
CCCCCc1nc(-c2cnc(NCCCOC)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163456	COVLKTBENDVOEZ-UHFFFAOYSA-N	439.516	5.196	5	1	IKBF	
O=[N+]([O-])c1c(Br)cccc1-n1c(O)cc(-c2c(Cl)cccc2Cl)c1O	587937071	NKMKNZFFAODFMN-UHFFFAOYSA-N	444.068	5.533	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1c(-c3ccc([N+](=O)[O-])cc3)nc3sccn13)CC2=O	587502048	ZXSPUUZCJIWWBK-IBGZPJMESA-N	449.488	5.336	5	1	IKBF	
COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc([N+](=O)[O-])ccc12	587647991	XJIMASHXAQNZCX-UHFFFAOYSA-N	433.376	5.265	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c3ccccc3cc3cccc2c13	587831318	WXWQVTSHHYEDIS-ZJWNCGCPSA-N	446.319	5.869	5	1	IKBF	
COc1ccccc1[C@@H]1ON=C(c2ccc([N+](=O)[O-])cc2)N1C12CC3CC(CC(C3)C1)C2	6006568	UTOUMURSSRDWDC-JGLGBSSYSA-N	433.508	5.265	5	1	IKBF	
O=[N+]([O-])c1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1	104060204	MNLWSCSOOBGMEA-FQEVSTJZSA-N	433.493	5.150	5	1	IKBF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc([N+](=O)[O-])c(Cl)cc3[nH]1)N2	587031196	MEVNFCUMHBVINQ-WFNNLQEBSA-N	449.945	5.251	5	1	IKBF	
Clc1ccc(Cl)c(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)o2)c1	587049637	CTFIKIHAWNQLQB-UHFFFAOYSA-N	431.282	6.893	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12	587084777	GPJUFNVTVSRVTH-UHFFFAOYSA-N	430.649	5.011	5	1	IKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3cc(Br)ccc3O)c(-c3ccccc3F)c12	587646032	QRQOIHVTQGMNAV-UHFFFAOYSA-N	427.229	6.017	5	1	IKBF	
Cc1ccc(-c2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)o2)c([N+](=O)[O-])c1	587746083	IZWQPHHNLVGYDU-GTJPDFRWSA-N	445.288	5.688	5	1	IKBF	
COc1cccc2cc3c(nc12)[C@](c1ccccc1)([C@@H](C)c1ccc([N+](=O)[O-])cc1)NCC3	963055662	KNAOFSIWHDQIBZ-XRHLQHRESA-N	439.515	5.345	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc([N+](=O)[O-])c1	1772625088	SRVNEAMSJUDEJT-UHFFFAOYSA-N	427.225	5.152	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2cc(C(F)(F)F)ccc2c2cc(C(F)(F)F)ccc12	169338890	INMDIDPVTVVAFO-IIBYNOLFSA-N	441.415	6.596	5	1	IKBF	
Nc1ccccc1-c1[nH]c2ccccc2c1-c1c2ccccc2n2c(=O)c3ccccc3[nH]c12	473085063	VGHQATXOBVNBPK-UHFFFAOYSA-N	440.506	6.332	5	1	IKBF	
CC(C)(C)c1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2n1	587118920	RQGHAIUUMBMKFZ-UHFFFAOYSA-N	444.417	5.094	5	1	IKBF	
FC(F)(F)c1cc(Cc2nc3c4cccnc4c4ncccc4c3[nH]2)cc(C(F)(F)F)c1	587109625	IBBNAPNYSNQZGO-UHFFFAOYSA-N	446.354	6.288	5	1	IKBF	
COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@@H](CC(C)=O)N2c2ccc(C)cc2)cc1	653787464	VOSUBMIGNBFMCZ-AREMUKBSSA-N	428.488	5.950	5	1	IKBF	
O=C1N[C@@H](O)c2c1c1c3cc(CC=C4CCCCC4)ccc3[nH]c1c1[nH]c3ccccc3c21	1857539101	XVXPGAUUORVOGE-MHZLTWQESA-N	435.527	6.123	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1	71317780	GDKOFKJUJMLARI-QGZVFWFLSA-N	443.780	5.533	5	1	IKBF	
COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(C2CCCCC2)c1OC	95563887	HQWQWQYDQNGWBY-UHFFFAOYSA-N	446.567	6.053	5	1	IKBF	
CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	103201813	DSDYOZCXQXMBCW-LJQANCHMSA-N	444.274	5.859	5	1	IKBF	
Cc1c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]	586987882	UJAHTCJBBZIOCM-UHFFFAOYSA-N	441.399	5.252	5	1	IKBF	
Cc1ccc(C(C)C)c(Oc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2[N+](=O)[O-])c1	587388662	FSSZCTRGJOVTTR-XMMPIXPASA-N	446.503	6.416	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](C)(CSc1nc3ccc([N+](=O)[O-])cc3s1)CC2=O	587496791	UXOAWSFSAOPAEB-NRFANRHFSA-N	444.534	5.379	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	587575297	IUFTZXAMUQCBLH-XUZZJYLKSA-N	429.384	5.263	5	1	IKBF	
Cc1ccc(-c2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)o2)c([N+](=O)[O-])c1	587746087	IZWQPHHNLVGYDU-QKVFXAPYSA-N	445.288	5.688	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963098601	ISDPBKIXMGYSQG-BXKMTCNYSA-N	438.499	6.134	5	1	IKBF	
Cc1ccc([C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@@]23SCc2ccccc2C3=O)cc1	31909841	CPVDTFUQEXCLOF-ZJSXRUAMSA-N	430.485	5.247	5	1	IKBF	
O=C1C[C@@H](c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)Oc2c1ccc1c2CCCC1	587510539	BBDFNEIPTPTIPM-VWLOTQADSA-N	429.472	5.759	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587715195	WXPZDSMRTIQCRJ-VPTHRUTESA-N	433.199	5.139	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c3ccccc3cc3ccccc23)N1	587815905	RBZJCEMGWBTGNT-ODCWNRFASA-N	434.352	6.692	5	1	IKBF	
COc1cccc(OC)c1-n1cc(-c2ccccc2Sc2ccc([N+](=O)[O-])cc2)nn1	1857570377	NDXOMJSWKAYHEP-UHFFFAOYSA-N	434.477	5.011	5	1	IKBF	
Cc1nc2[nH]c(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc2cc1Br	587273886	WOIKCNKPPRVWSI-UHFFFAOYSA-N	425.242	5.396	5	1	IKBF	
C[C@@]1(c2cc3ccccc3c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602600	KDRGPVBTIKZIDT-UHSQPCAPSA-N	432.475	6.576	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccc(F)cc3c3ncccc23)N1	587735785	VHAUIASCNXORKW-SAHAZLINSA-N	440.291	5.447	5	1	IKBF	
COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@H](CC(C)=O)N2c2ccc(F)cc2)cc1	653795318	ZXVPKAIMWPFWKZ-VWLOTQADSA-N	432.451	5.781	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C23CC4CC(CC(C4)C2)C3)cc1	49112472	RHSZNSNTDJNGCM-UHFFFAOYSA-N	441.453	6.556	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cn2)cc1	587575636	JXNIGNGMGMWGGR-RDGATRHJSA-N	440.411	5.065	5	1	IKBF	
CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2ccc([C@@H](C)CC)cc12	587639585	ADPVAKZCPVSTIC-NSHDSACASA-N	435.307	6.740	5	1	IKBF	
Cc1cccc2c(=Nc3cccc(-c4nc5cccc(C(N)=O)c5[nH]4)c3)c3ccccc3[nH]c12	1857630585	PNMWZMQRULSUIP-UHFFFAOYSA-N	443.510	5.504	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cccnc3)n2)cc1	28707523	JTUKNZYACBWZPB-IBGZPJMESA-N	433.518	5.531	5	1	IKBF	
COc1cccc(-c2cc(Cc3c([N+](=O)[O-])ccc(F)c3F)nc3c2oc2ccccc23)c1	587361390	ZPCCFXWYBQNANE-UHFFFAOYSA-N	446.409	6.434	5	1	IKBF	
C[C@@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	100056916	KWEWGNPMETZMTR-GIUQPCRISA-N	448.756	5.880	5	1	IKBF	in-vitro
C[N+]1(C/C2=C\CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1	169304348	RUDCMJYQLVJEHT-JJFYIABZSA-O	445.627	5.930	5	1	IKBF	
CCO[P@@](=O)(CC)Cc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C	169346797	YDDFGIBZAMJXRH-HKBQPEDESA-N	440.440	5.938	5	1	IKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	586878997	GQKDRRTXHWBXRQ-UHFFFAOYSA-N	430.467	6.000	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc3c(c2[nH]1)CCCC3	587057480	XHYKIIPFPAWCFW-IBGZPJMESA-N	426.904	5.130	5	1	IKBF	
COc1ccc(C(=O)c2ccccc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1F	587144507	NLLWZXSVVDQAQY-UHFFFAOYSA-N	446.481	6.915	5	1	IKBF	
Cc1c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cccc1[N+](=O)[O-]	587575070	ICISXNNGQUJQSI-RCZVLFRGSA-N	442.427	5.102	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587747509	ORDLREITGHPAHU-ASSNKEHSSA-N	448.336	5.110	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCCC[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1	963642525	YSNZGIOOUYNBHA-DJKDLEHESA-N	430.932	5.353	5	1	IKBF	
CCN(CC)CCCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1	1772589598	ZFIQXFYAULSUJA-UHFFFAOYSA-N	428.540	5.070	5	1	IKBF	
Cc1ccc(-c2cc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c3cccc(Cl)c3n2)o1	587083461	VMVWMOAFXCVSMI-UHFFFAOYSA-N	449.810	5.816	5	1	IKBF	
CCCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-]	587744865	GGCGVBFSEZYEHE-MPBGBICISA-N	437.309	5.299	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc([C@H]2NC3(CC3)Cc3ccc(Br)cc32)s1	961752276	VIZVFDMZNNEFKD-FQEVSTJZSA-N	441.350	5.854	5	1	IKBF	
COc1cc(Cl)c2c(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3[nH]c2c1	1911570597	GWMDXZWZMJZMNC-UHFFFAOYSA-N	435.785	6.034	5	1	IKBF	
CC(=O)Oc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])c(/C(Cl)=C/c3ccccc3)cc12	1624788	FHXDZLTVLKUBSO-NDENLUEZSA-N	432.863	6.405	5	1	IKBF	
CN(C)CCOc1ccc([C@@H](c2ccc(O)cc2)c2cc3ccccc3c3ccccc23)cc1	28709344	GZXAOMWZGMWGGO-WJOKGBTCSA-N	447.578	6.819	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	58685767	IEAJIOYCAZAKHN-UIOOFZCWSA-N	435.568	5.132	5	1	IKBF	
O=c1c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587173028	QJEPQWMFQGRLLI-UHFFFAOYSA-N	439.425	5.254	5	1	IKBF	
CC1(C)c2ccccc2N(Cc2ccccc2)[C@@H]1C=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	2356861778	VHLPMBKVPNNKIE-HSZRJFAPSA-N	445.475	5.588	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Cl)cc1Cl	39299067	FJHMXGWJATXNEG-UHFFFAOYSA-N	431.541	5.621	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c2cc1[N+](=O)[O-]	587060194	FEJHFIJFKMNJNL-UHFFFAOYSA-N	445.822	5.915	5	1	IKBF	
C[C@@]1(c2cc(Cl)ccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327200	FQOMUOSRULBVMZ-UNMCSNQZSA-N	427.815	5.367	5	1	IKBF	
O=[N+]([O-])c1ccc([C@@]2(c3ccc(Cl)nc3)NCCc3cc(-c4ccccc4)ccc32)cc1	962665485	IJFQWGJTLGSTPW-SANMLTNESA-N	441.918	5.748	5	1	IKBF	
Cc1ncc([N+](=O)[O-])n1CCCCCCCCCCn1cnc2cc(Cl)ccc2c1=O	473120520	NXVNUZREIMHPDL-UHFFFAOYSA-N	445.951	5.284	5	1	IKBF	
C[C@@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169684278	KWEWGNPMETZMTR-YLEPQZMVSA-N	448.756	5.880	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)ccc1Cl	587047092	AVBYOPAGNUPAJE-DUXPYHPUSA-N	446.610	6.076	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(C)(C)C)cc2[nH]1	587055981	RSMQLOSITPEGRG-LJQANCHMSA-N	428.920	5.549	5	1	IKBF	
CC(C)(C)OC(=O)N(Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C[C@H]1CCCO1	587197258	NDLHROBTAXCLSE-QGZVFWFLSA-N	431.536	5.785	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1OC	587928492	GXIMIDJOIZNBOU-UHFFFAOYSA-N	432.483	6.011	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c12	587062189	DVRHWXXIFZBGSH-UHFFFAOYSA-N	442.700	6.145	5	1	IKBF	
Clc1cnn(COc2cccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2)c1	587081767	FMHDSLKAUBYCRX-UHFFFAOYSA-N	426.867	5.213	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(Cl)cc([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1	587359470	YTPXEVWLWXNRJN-UHFFFAOYSA-N	430.847	6.885	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](c1ccc([N+](=O)[O-])cc1)(c1cccc([N+](=O)[O-])c1)CC2=O	587472753	MGCDFVGVETXGOZ-XMMPIXPASA-N	448.431	5.070	5	1	IKBF	
Cc1[nH]c2cccc(F)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O	587635116	DMEFMCSCMXWUIO-FYYLOGMGSA-N	444.418	5.074	5	1	IKBF	
COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccccc3)cc1[N+](=O)[O-])N(C)[C@@H](C)C2	962571760	OVGNSLRXOWHNFI-MRDQGFSESA-N	448.519	5.157	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C[C@@H]1CCC[C@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1	963236660	GKKQNGUYSKUXTE-WMZXJIEISA-N	436.552	5.386	5	1	IKBF	
CC(C)N(CCNC(=O)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12)C(C)C	1857545197	QLXFJBJCZRUQAZ-UHFFFAOYSA-N	426.564	5.804	5	1	IKBF	
CN(C)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c32)cc1	28524794	FQMDYRGPORXIJD-UHFFFAOYSA-N	432.545	5.409	5	1	IKBF	
CCN(CC)CCCn1c2ccc(Cl)cc2c2sc3cc(OC)ccc3c(=O)c21	43069155	SNMTZUHGEBJNME-UHFFFAOYSA-N	428.985	5.763	5	1	IKBF	
Clc1cc(Cl)c(Br)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	586974577	DYOIJYIRAQLBIS-UHFFFAOYSA-N	444.119	6.396	5	1	IKBF	
Nn1c(-c2ccc(Cl)cc2)nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c1=O	28708393	ZYURPOJRRMIVJQ-UHFFFAOYSA-N	433.298	5.299	5	1	IKBF	
Cc1nc(-c2cnc(NCCOc3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)sc1C	82163597	CGWNOZXQBVYKNQ-UHFFFAOYSA-N	447.520	5.283	5	1	IKBF	
Cc1c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc(-c2ccc(F)cc2)n1C	587165413	AWGLZVPPAFBGAC-UHFFFAOYSA-N	429.249	5.354	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc2cc1Cl	587113406	JAZIMACWPFULOB-UHFFFAOYSA-N	433.773	6.603	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	587577542	SNAWBUFDYLSYEL-QPPBQGQZSA-N	429.384	5.263	5	1	IKBF	
COC(=O)c1ccc(-c2ccc([C@@H]3c4c(F)cccc4C[C@@H]4CCCN43)cc2)cc1[N+](=O)[O-]	963096829	GMEYLKLEQIOLIE-NBGIEHNGSA-N	446.478	5.297	5	1	IKBF	
O=C1N[C@H](O)c2c1c1c3cc(CC=C4CCCCC4)ccc3[nH]c1c1[nH]c3ccccc3c21	1857539100	XVXPGAUUORVOGE-HHHXNRCGSA-N	435.527	6.123	5	1	IKBF	
CC(C)[C@H](C)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2483060	PHSLXAPVEGHVKB-LBPRGKRZSA-N	431.851	5.484	5	1	IKBF	
C[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1	13524878	ZYQCAWQDFFTGDA-UHFFFAOYSA-N	438.548	5.093	5	1	IKBF	
CCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	49069952	WPXRSSQLGMFIPI-UHFFFAOYSA-N	445.403	6.047	5	1	IKBF	
CN(C(=O)c1cnc(NCc2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)C1CCCCC1	82135464	XYFOSAUCPOOEMS-UHFFFAOYSA-N	445.523	5.069	5	1	IKBF	
Cc1cc(Br)c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1F	587138147	XPFUTYIFORMUMT-UHFFFAOYSA-N	429.043	5.111	5	1	IKBF	
C[C@@]1(c2ccc3c(ccc4ccccc43)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356670	RAMWZFIZKOSWGO-DGPALRBDSA-N	448.493	7.112	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OCc3ccc([N+](=O)[O-])cc3)c1)CC2=O	587471157	OCQMYKOJZXLLHV-DEOSSOPVSA-N	433.460	5.538	5	1	IKBF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]([N+](=O)[O-])[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	299847716	CBUTYIFUBFYRRF-HNNBSZBSSA-N	433.677	6.724	5	1	IKBF	
O=Cc1c2ccccc2c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc12	587604164	URUKUGQWCQGGPA-LITSAYRRSA-N	446.458	6.214	5	1	IKBF	
COc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5ccccc5nc4c23)cc1	45392222	XOWDPKMRFPFHJG-UHFFFAOYSA-N	430.467	5.134	5	1	IKBF	
N=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1	299863649	LHESUULGKICVCL-RSWGBMCDSA-N	431.473	5.229	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccncc3)n2)cc1	28707507	LEMMZMUWHCFRKG-LJQANCHMSA-N	433.518	5.531	5	1	IKBF	
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1	40933948	GWKARODGJMADCF-UHFFFAOYSA-N	431.275	6.129	5	1	IKBF	
Cc1nc([N+](=O)[O-])cn1C[C@H](OCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	66078012	RQPGKQJPFHBFNP-SFHVURJKSA-N	440.714	6.018	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1	96271060	RQQZTHUGRVIEQX-UHFFFAOYSA-N	433.445	5.333	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c12	587112673	PXBKORYERCGNRW-UHFFFAOYSA-N	437.175	5.468	5	1	IKBF	
O=C(O)c1ccc(-c2cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)ccc2F)cc1F	587138576	NGJHZMCUIKTQAT-UHFFFAOYSA-N	429.766	5.435	5	1	IKBF	
Cc1cc(Br)c2[nH]c(-c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)nc2c1	587264483	GHMOSSNAZCPIID-UHFFFAOYSA-N	440.301	5.071	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccc(F)cc4F)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587426085	KJCITKDOAXPOLW-NPMXOYFQSA-N	439.370	5.163	5	1	IKBF	
Cc1c(-n2cccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cccc1[N+](=O)[O-]	587746616	MYIABEZFIKYILC-QKVFXAPYSA-N	444.304	5.219	5	1	IKBF	
COc1cc2[nH]c3cc(OCc4ccc(OC(F)(F)F)cc4)ccc3c(=O)c2cc1F	1911577781	GDGNOZIHCBDYLM-UHFFFAOYSA-N	433.357	5.307	5	1	IKBF	
CC(C)[C@@H](C)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2483058	PHSLXAPVEGHVKB-GFCCVEGCSA-N	431.851	5.484	5	1	IKBF	
Cc1ncc([N+](=O)[O-])n1CCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12	1857752808	BGCWQTNMAGWWDV-UHFFFAOYSA-N	447.520	5.236	5	1	IKBF	
O=C(Nc1ccc2nc([N+]34CCC(CC3)CC4)ccc2c1)c1ccc(C(F)(F)F)nc1	40767032	JELVMLGNGARORH-UHFFFAOYSA-O	427.450	5.022	5	1	IKBF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(Oc4ccccc4)cc3)cc1)C2	45258129	FSVPLKVTWLWLQN-QHCPKHFHSA-N	443.459	5.228	5	1	IKBF	
COc1cc2cc(-c3nc4c(C)cc(C)cc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC	1857641915	TYRQCSREYRNSBQ-UHFFFAOYSA-N	442.515	6.188	5	1	IKBF	
COc1ccc(-c2cn3nc(-c4ccc(NC5CCCCC5)c([N+](=O)[O-])c4)sc3n2)cc1	103230626	LOWHXMBFFSIMKV-UHFFFAOYSA-N	449.536	5.786	5	1	IKBF	
C[C@@H](CCC[C@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261129689	KWEWGNPMETZMTR-BZWLGYPPSA-N	448.756	5.880	5	1	IKBF	in-vitro
O=C(O)c1cc2[nH]c(C3=CCCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	586884421	PPKWMJAHVUTDCE-UHFFFAOYSA-N	438.439	5.412	5	1	IKBF	
COc1cc(/C=C\c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Br	586975504	DFIZCNPMKVFGJW-CLFYSBASSA-N	431.293	5.601	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cn2)cc1	587575638	JXNIGNGMGMWGGR-WIOPSUGQSA-N	440.411	5.065	5	1	IKBF	
Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2[C@H](C(=O)O)c2cn(C)c3ccccc23)cc1	587647681	MCNYRFSPQOTCHH-XMMPIXPASA-N	439.471	5.760	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cccc3cc4ccccc4c2c13	587829091	QMXVRNBDEQOCQL-ZJWNCGCPSA-N	446.319	5.869	5	1	IKBF	
Cc1ccc2[nH]c3ccccc3c(=Nc3ccc(NC(=S)Nc4ccccc4)cc3)c2c1	653769990	PWRIYJNBFDWROG-UHFFFAOYSA-N	434.568	6.671	5	1	IKBF	
CC(C)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1	45290308	SGKXPEKTYJNBGA-LHHJGKSTSA-N	442.475	5.624	5	1	IKBF	
Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cnn3ccc(Br)cc23)cs1	103299127	LYAYBCCELIWBAK-UHFFFAOYSA-N	430.287	5.181	5	1	IKBF	
CC(C)=CCc1ccc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c1)OC(C)(C)C=C4	238761193	GVFTUUKXABGMDW-UHFFFAOYSA-N	430.544	6.853	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc12	587076729	MTYHWIRHUNNYRA-UHFFFAOYSA-N	445.660	5.322	5	1	IKBF	
COc1ccc(Nc2nnc(Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)s2)cc1	103203588	LVJDJDSTFLIJAY-UHFFFAOYSA-N	426.483	5.066	5	1	IKBF	
O=c1oc2ccccc2c(O)c1C1=Nc2ccccc2S[C@H](c2ccc([N+](=O)[O-])cc2)C1	473108505	MMJXIGYQRBCTKO-NRFANRHFSA-N	444.468	5.765	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccc(F)cc3c3ncccc23)N1	587735783	VHAUIASCNXORKW-RKFFSXRUSA-N	440.291	5.447	5	1	IKBF	
O=C1CC[C@]2(c3ccc4c(ccc5ccccc54)c3)O[C@@H](COc3ccc(Cl)cc3)CN12	27522072	COAGBVGJUOUQJW-YIXXDRMTSA-N	443.930	5.899	5	1	IKBF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccccc1[N+](=O)[O-]	104039009	OXYNVJNSPBKTFQ-OAHLLOKOSA-N	426.498	5.053	5	1	IKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587262614	VAXABDAQPRLBAT-UHFFFAOYSA-N	433.308	5.439	5	1	IKBF	
COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3ccc(F)c(Cl)c23)cc([N+](=O)[O-])c1O	587631639	RLLNAJXBZURQPU-UHFFFAOYSA-N	440.858	6.149	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587746376	JRFPHOFGNMEVAU-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])N1	587749805	ZJUHJPMQNIXGCU-NZCGUCNHSA-N	433.321	5.269	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587841823	BVQJFNZCIYTWQM-MLCYQJTMSA-N	425.323	5.232	5	1	IKBF	
CCc1cnc(-c2cnc(NCc3ccccc3F)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174766	MJZZUIVIEZFLQP-UHFFFAOYSA-N	435.484	5.489	5	1	IKBF	
C[C@@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118914028	KWEWGNPMETZMTR-QUOFONADSA-N	448.756	5.880	5	1	IKBF	in-vitro
COc1cc(Cc2[nH]c3cc(Cl)c(F)cc3c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O	587631475	NEXFMWDECZERPJ-UHFFFAOYSA-N	440.858	6.149	5	1	IKBF	
COc1cc2ccc3c4cc(OC)c(OCc5ccccc5)cc4cnc3c2cc1OC	13000639	IOLQBFMPVNSVGA-UHFFFAOYSA-N	425.484	6.146	5	1	IKBF	
CCC(CC)NC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338418	ICMSLQDETSVHBT-OAQYLSRUSA-N	443.431	6.842	5	1	IKBF	
CCc1ccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1Br	586977959	SYBUFCOEEOMLPJ-UHFFFAOYSA-N	425.080	5.226	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12	587074715	VVXANJKSRPWNBK-OAHLLOKOSA-N	435.709	5.224	5	1	IKBF	
C[C@@]1(c2ccc3cc4ccccc4cc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353764	MCTBVBNFNFAPET-DGPALRBDSA-N	448.493	7.112	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	587574707	GSWWSSFDZUXXGB-OZXSUGGESA-N	439.423	5.670	5	1	IKBF	
COc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)C(F)(F)F)ccc1OC(F)F	587645423	ULLLUDYEFAZFQD-UHFFFAOYSA-N	430.285	5.098	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587849252	RRJQVOAIOJUNOO-PRWKNARSSA-N	447.329	5.849	5	1	IKBF	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)cc(-c2ccc(C(C)C)cc2)c1O	587943468	CZCHKDGVGCQOTC-UHFFFAOYSA-N	449.276	5.797	5	1	IKBF	
COc1ccc(-c2cc(Oc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1	26402507	CPSCTYKMUFSDPS-UHFFFAOYSA-N	429.432	5.528	5	1	IKBF	
CN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1	28641089	JUEPMIFCYDBLJZ-UHFFFAOYSA-N	429.560	6.408	5	1	IKBF	in-vivo
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(F)c(C(F)(F)F)c2)cc1	40933190	CSRZRCNFMIIJLS-UHFFFAOYSA-N	448.372	5.980	5	1	IKBF	
CCCc1c(O)ccc2c1OC1(CC2=O)c2cccc3ccc4ccc5cccc1c5c4c23	587483521	QPZNTTSOBWZJBD-UHFFFAOYSA-N	430.503	7.027	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	587575296	IUFTZXAMUQCBLH-URXFXBBRSA-N	429.384	5.263	5	1	IKBF	
C[C@]1(c2ccc3cc4ccccc4cc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604051	UGPFUFFMTVINGM-LITSAYRRSA-N	432.475	6.576	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587849015	YNOJQHOVRJLTAW-YPMLDQLKSA-N	425.323	5.232	5	1	IKBF	
Cc1cc(F)c([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1[N+](=O)[O-]	961784451	NLPUDWMJMRCHMV-JOCHJYFZSA-N	441.503	5.283	5	1	IKBF	
O=[N+]([O-])c1cccc([C@@]2(c3ccc(F)cc3)c3ccsc3CCN2Cc2ccco2)c1	962705079	JRTXMDVKHPXGIM-DEOSSOPVSA-N	434.492	5.739	5	1	IKBF	
Clc1ccc(-c2nnc(CCc3nc4c5cccnc5c5ncccc5c4[nH]3)o2)cc1	587075628	FVRKWGQWVSHRGQ-UHFFFAOYSA-N	426.867	5.148	5	1	IKBF	
COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1	1772639377	PBFNSUCVVGGKAX-LDKZCNOQSA-N	430.460	5.434	5	1	IKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccccc1)CC(=O)N3	1857757572	LEYBQCMAHCQBCP-INIZCTEOSA-N	443.499	5.502	5	1	IKBF	
Cc1c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cnn1-c1ccc(Cl)cc1	587076273	UDTMDDDCCXEABN-UHFFFAOYSA-N	432.665	5.048	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)O2	587391746	YFBSGOATQNTVHE-XMMPIXPASA-N	427.460	5.195	5	1	IKBF	
O=C1C[C@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587510434	KQGDFEZTPHAUHF-RDPSFJRHSA-N	436.464	5.444	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@@H]2Cc1ccccc1[N+](=O)[O-]	587575712	KPHYSEWWWKGQCK-VEDVITAVSA-N	431.444	5.044	5	1	IKBF	
Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2[C@@H](C(=O)O)c2cn(C)c3ccccc23)cc1	587647815	QJVZBFLZWLHAHO-QFIPXVFZSA-N	439.471	5.760	5	1	IKBF	
COc1cccc2c1Nc1c(c3nc4ccccc4c(=O)n3c3c(OC)cccc13)S2	1857745639	XQDNQNVVPZAAMQ-UHFFFAOYSA-N	427.485	5.226	5	1	IKBF	
CC(C)(C)c1noc(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C(=O)NCc1ccccc1F	776242	VWJUCKJMHXTIEY-UHFFFAOYSA-N	431.851	5.270	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2c(Cl)cc(Cl)cc12	169337939	AUXYJIDOVVHYRY-QRWLVFNGSA-N	442.308	6.884	5	1	IKBF	
CC(C)(Oc1ccc(Br)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	586995604	JBRAOKHVOGWGCQ-UHFFFAOYSA-N	431.333	6.946	5	1	IKBF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587044472	CPHYZZUNHDKBEG-UHFFFAOYSA-N	447.072	5.225	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)nc3cccc1c23	587208684	XUNUCYHRHSYXKH-UHFFFAOYSA-N	431.494	8.011	5	1	IKBF	
O=C1C[C@H](c2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)Oc2c1ccc1c2CCCC1	587510595	BLYWKBMZCORVQC-AREMUKBSSA-N	438.483	6.124	5	1	IKBF	
Cc1ccc(Oc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2[N+](=O)[O-])cc1	587512365	XDBZDKWSCQTEGC-RUZDIDTESA-N	429.472	6.281	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@H]2Cc1ccccc1[N+](=O)[O-]	587575711	KPHYSEWWWKGQCK-QOKIKDITSA-N	431.444	5.044	5	1	IKBF	
O=C(c1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccccc2)c[nH]1)C(Cl)(Cl)Cl	587644535	ZIDGZFNFOWZFEG-UHFFFAOYSA-N	448.693	6.291	5	1	IKBF	
CCCCCOc1cc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2cc1Br	587270779	UHJMDWMGOSZCAV-UHFFFAOYSA-N	432.318	5.588	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Br)o1)O2	587375528	DHTUWNRXSZIOGL-LJQANCHMSA-N	443.253	5.214	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587847940	MYGFJLRGSYYSNK-PRWKNARSSA-N	447.329	5.849	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1F	587139625	MLRXNVCEEZTNFN-UHFFFAOYSA-N	438.562	5.712	5	1	IKBF	
Cc1ccc2[nH]c3c(c2c1)CCc1c-3noc1-c1cc2c(ccc3ccccc32)nc1Cl	103299647	OKROWNOAFMVALB-UHFFFAOYSA-N	435.914	7.252	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)N1	587747193	NAGLNBPANJGNCY-FPTDNZKUSA-N	441.300	5.323	5	1	IKBF	
Cc1[nH]c2cccc(F)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O	587635121	DMEFMCSCMXWUIO-JTHBVZDNSA-N	444.418	5.074	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(C2CCCCC2)cc1	49803828	HOXLYYDYYIXZOP-SANMLTNESA-N	434.580	7.276	5	1	IKBF	
CCCC[C@H](CC)CNC(=O)[C@@H]1CCCN1c1nc(-c2cccc([N+](=O)[O-])c2)cs1	82193578	VLWUCGVDDXRWEV-JXFKEZNVSA-N	430.574	5.020	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)o1	587743991	CIQLYKMRDYHBKX-GTJPDFRWSA-N	445.288	5.688	5	1	IKBF	
C[C@]1(COCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2S1	1772590753	SBNGTYIVCJSHDV-HXUWFJFHSA-N	449.454	5.558	5	1	IKBF	
O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(F)cc(Cl)cc4[nH]3)cc2)nc1C(F)(F)F	587117312	BVXURVYWWIZMCX-UHFFFAOYSA-N	439.756	5.194	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ccccc1)CC2=O	587493223	RIXIVPWUQOJPCK-JOCHJYFZSA-N	435.501	6.111	5	1	IKBF	
CC[C@@]1(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CC(=O)c2ccccc2C1	587962310	XFNMKNNMNXXVAY-FQEVSTJZSA-N	428.286	5.002	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1	40425435	CYIZZYZUVWCYBV-KWXIBIRDSA-N	448.563	5.361	5	1	IKBF	
C[C@]1(c2cc3cc([N+](=O)[O-])ccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339255	FMYIUEUXBCHIJX-ISKFKSNPSA-N	433.391	5.460	5	1	IKBF	
C[C@@]1(c2ccc3ccc4ccccc4c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354074	MQFGAUNPTCOBBB-JDXGNMNLSA-N	448.493	7.112	5	1	IKBF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](CC(=O)O)[C@H](C[N+](=O)[O-])[C@H]3C)c1	587363484	RTMNNPSDICQOCG-FSPWUOQZSA-N	446.459	5.225	5	1	IKBF	
COc1cc(Cc2[nH]c3c(C(=O)O)cccc3c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O	587637583	FBCCJRRRXPMULX-UHFFFAOYSA-N	432.432	5.055	5	1	IKBF	
CCOc1cc([C@H](C)[N+](=O)[O-])c(OCC)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1	587946598	ZPUIXNXROXLURF-AWEZNQCLSA-N	432.423	5.683	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c([C@@H]2CCCC[C@]23c2c(F)cccc2C[C@H]2CCCN23)s1	963099897	ISQRRQFOGKNIQQ-LRAJWGHMSA-N	431.489	5.277	5	1	IKBF	
Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=N\CC(C)C)cc1	27644376	LOQPZXJWLXVIPS-GKPLWNPISA-N	446.598	7.047	5	1	IKBF	
Cc1cccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCCN2)c1	29417555	BSNKXMNDTWQYRN-INIZCTEOSA-N	441.915	5.388	5	1	IKBF	
Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1	49071181	FVPWEZQBGAOBRM-UHFFFAOYSA-N	444.578	6.945	5	1	IKBF	in-vitro
O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)ncc2-c2nc3ccccc3s2)c1	82163813	UCSAJFJTULOOOD-UHFFFAOYSA-N	439.500	5.941	5	1	IKBF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587014572	NHUWWJAPNVCDKW-UHFFFAOYSA-N	427.920	6.412	5	1	IKBF	
Fc1ccc(-n2cnc3ccccc32)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587158716	KTDDWIDPUBXJSW-UHFFFAOYSA-N	430.446	5.804	5	1	IKBF	
COc1ccc2c(c1OC)C[N@@+]1(Cc3ccccc3)CCCc3cc4c(cc3[C@@H]1C2)OCO4	1857606580	YIOYIDNMGMLLPO-OUTSHDOLSA-N	444.551	5.193	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3ccccc3F)nc2-c2cccc([N+](=O)[O-])c2)s1	82163783	QPZCLTALXLDHRD-UHFFFAOYSA-N	449.511	5.531	5	1	IKBF	
CCCCNC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338514	UEJCYMAUHDAQJR-HXUWFJFHSA-N	429.404	6.454	5	1	IKBF	
Clc1ccc(OCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c(Br)c1	586977180	VOHADGUPRXYWFR-UHFFFAOYSA-N	439.700	5.654	5	1	IKBF	
Cc1csc(SCc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)n1	587021315	KSSXYFVQAJZVDJ-UHFFFAOYSA-N	439.569	6.384	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(I)ccc3Cl)[nH]c2cc1Cl	587183302	UAWZQRGOAHXMFS-UHFFFAOYSA-N	434.020	5.050	5	1	IKBF	
Cc1cc(Cl)cc2c(N3C(=O)c4ccccc4C3=O)c(-c3ccccc3[N+](=O)[O-])[nH]c12	587627113	OEPQOLQPTVVFEV-UHFFFAOYSA-N	431.835	5.506	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(SC)cc2)(c2ccc([N+](=O)[O-])cc2)N1	962941423	DVCXQGDHHVRZOM-AFMDSPMNSA-N	443.572	6.014	5	1	IKBF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(OC)cc2)nc2cc3ccccc3cc12	1857596476	NADHLNFXRIUUJF-DTQAZKPQSA-N	440.591	5.528	5	1	IKBF	
Cc1c(-c2nc3ccc(Br)c(F)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979660	HRTMQDYQYAXKPH-UHFFFAOYSA-N	429.043	5.111	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)c(F)cc2[nH]1	587055938	RLATUNOBCLGAMG-MRXNPFEDSA-N	425.247	5.044	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1	587845633	FBMXZKXTSOKHPA-GIPWTMENSA-N	447.329	5.849	5	1	IKBF	
Cc1cnc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)o1	82163533	PMECRKQOYBAFAZ-ZXUOCUECSA-N	433.512	5.498	5	1	IKBF	
COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(/C)CCC=C(C)C	238743957	JJVFBFRZNDECHL-JJEJPNSUSA-N	446.675	8.862	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)cc(Br)c2[nH]1	586969566	VFTJMAQZPLGTFS-UHFFFAOYSA-N	440.750	6.302	5	1	IKBF	
COc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc(Cl)c1OCC(C)C	587046597	XOSQFPXBSUESME-UHFFFAOYSA-N	432.911	6.023	5	1	IKBF	
Cc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c(Cl)c2)cc1F	587144766	DYDMKZXCCKTAPV-UHFFFAOYSA-N	436.917	8.304	5	1	IKBF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587163675	QVGQMJAXDJYFEL-UHFFFAOYSA-N	440.228	5.271	5	1	IKBF	
O=C1C[C@@H](c2ccccc2OCc2ccc([N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587513253	QYDNRBLMKAWPRN-VWLOTQADSA-N	429.472	5.759	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)Nc1cccc([N+](=O)[O-])c1	587859995	OHVKOBBNCBDZBU-UHFFFAOYSA-N	437.308	5.409	5	1	IKBF	
Cc1ccc(C(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1	1772583351	HLORFANMBXKSSP-UHFFFAOYSA-N	426.432	5.954	5	1	IKBF	
Cc1cc(C)n(C2=N[C@@H](c3cccc([N+](=O)[O-])c3)c3sc4ccc(Cl)cc4c3N2)n1	1857544308	CKYJJINNEHVQAS-SFHVURJKSA-N	437.912	5.695	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3ccccc3F)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174674	VLVLBBGTIKRTTE-UHFFFAOYSA-N	449.511	5.531	5	1	IKBF	
COc1c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc(Cl)c(C)c1[N+](=O)[O-]	587104153	OXQRYTXSQPZQHE-UHFFFAOYSA-N	430.847	5.992	5	1	IKBF	
N[C@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc(Br)cc1F	587143684	DKSPWUGVUIPNAB-HXUWFJFHSA-N	434.312	6.013	5	1	IKBF	
CCCCOc1cc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2cc1Br	587152033	WSDXDLQJINJNBV-UHFFFAOYSA-N	438.253	5.131	5	1	IKBF	
C[C@@]1(c2ccc3c(ccc4ccccc43)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603942	SKCHJGCLXZXSCV-WNJJXGMVSA-N	432.475	6.576	5	1	IKBF	
Cc1ccc(NC(=O)CSc2nnccc2-c2cccc3ccccc23)c([N+](=O)[O-])c1	103300196	DVZVHCZQSGQEGB-UHFFFAOYSA-N	430.489	5.244	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(/C=C\c3ccc(-c4ccc(Br)cc4)o3)nc2cc1Cl	586998961	UJDRIAQLTQYHNY-VURMDHGXSA-N	444.672	6.317	5	1	IKBF	
COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc([N+](=O)[O-])c5C)[nH]c4c3)o2)cc1	587261236	ZRKRZQBJBDJAGP-UHFFFAOYSA-N	427.420	5.172	5	1	IKBF	
COc1cc(Nc2ncnc3nc4cc(OC)c(OC)cc4cc23)c(Cl)cc1Cl	13538122	BEUFIPIFFFNNKL-UHFFFAOYSA-N	431.279	5.254	5	1	IKBF	
C[N+](C)(C)c1ccc(C(=O)OCCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1	26997071	ZQJIDQYVRUYHHH-UHFFFAOYSA-N	438.548	5.554	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2	101151815	AWOHFPFOFIIQDJ-SFTDATJTSA-N	444.393	5.362	5	1	IKBF	
COC(=O)c1ccc(-c2ccc([C@H]3c4c(F)cccc4C[C@@H]4CCCN43)cc2)cc1[N+](=O)[O-]	963096824	GMEYLKLEQIOLIE-CPJSRVTESA-N	446.478	5.297	5	1	IKBF	
C[C@H](C/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1)N(C)C	27647283	VLCUZDNZUQSBTA-UCQDIZFZSA-N	447.586	5.725	5	1	IKBF	
CCc1cnc(-c2cnc(NCCc3ccc(F)cc3)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174081	BJJOFZLLYKNZLJ-UHFFFAOYSA-N	449.511	5.531	5	1	IKBF	
COc1cc2c3c(c1)O[C@@](c1ccc(C)c(C)c1)(c1cc([N+](=O)[O-])ccc1Cl)[C@@H](C2)C3=O	587424261	YNMUHMKCRAIHRK-CPJSRVTESA-N	449.890	5.565	5	1	IKBF	
CN(C)CCOc1ccc(C2=C(c3cccc([N+](=O)[O-])c3)CCOc3ccccc32)cc1	28458931	NBQKFCWOVMESDX-UHFFFAOYSA-N	430.504	5.277	5	1	IKBF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1	82134409	KPQKNJJQZLVHGR-IERDGZPVSA-N	437.544	5.105	5	1	IKBF	
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@H](C(=O)c1ccccc1)[C@@H]1C(=O)Nc2ccccc21	102907023	KAZJGRODHBLIRJ-PKTZIBPZSA-N	425.444	5.087	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc12	587083414	SOKKAPAOLLJMFL-UHFFFAOYSA-N	438.068	5.756	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(Cl)cc(Br)c4[nH]3)c2)cc1	587273292	RHFAULPBDVFKKW-UHFFFAOYSA-N	444.672	6.346	5	1	IKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3c(Cl)cccc3Cl)c12	1911571292	FUPAEWXDBFFFFC-UHFFFAOYSA-N	431.278	6.950	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12	587049023	KIDIJBJVPKRFMF-DTWKUNHWSA-N	427.085	5.812	5	1	IKBF	
C[C@H](Cc1ccccc1[N+](=O)[O-])[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333137	HRIHTHLERJOMAZ-JQRIVJTKSA-N	435.451	5.436	5	1	IKBF	
O=C1C[C@@H](c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587502309	BZEOPAHKZMKQSR-QHCPKHFHSA-N	449.503	6.470	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1	587750309	HPFNMOHCJFARRY-GTJPDFRWSA-N	442.288	5.182	5	1	IKBF	
O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(F)c1	71316926	SZMGOJPKUOPRHN-UHFFFAOYSA-N	435.433	6.032	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc3c(=O)c4ccccc4oc3nc1C)CC2=O	587486332	BHGAWKNMDSMUKO-SANMLTNESA-N	429.472	5.188	5	1	IKBF	
O=[N+]([O-])c1cccc(C2=NN[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)c1	73240257	BEXGYEVZDAACLU-HSZRJFAPSA-N	427.439	5.025	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3c(Cl)cccc3s2)cc1	103196065	KZWLTMMRHOGTFS-UHFFFAOYSA-N	449.883	5.054	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12	587050494	PDTQZHFQDCXCGU-SFYZADRCSA-N	427.085	5.812	5	1	IKBF	
COC(=O)/C(=C\c1ccccc1[N+](=O)[O-])c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104796	JIJRWMRBTJCPBO-MOSHPQCFSA-N	436.423	5.068	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c(F)c2)c(F)c1	587152548	PRRZIXZOORMCOO-UHFFFAOYSA-N	426.335	5.000	5	1	IKBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(OCc3ccccc3)c2[nH]1	587264544	HXGRSAPBBYRMDM-AWEZNQCLSA-N	433.424	5.131	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(F)cc(Br)cc4[nH]3)cc2)cc1	587271787	IRYMWSATLMXSJK-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587278834	AAUQTARUGSJVCP-BJCBFJDFSA-N	449.591	8.669	5	1	IKBF	
CCOC(=O)[C@H](Cc1ccc(OCc2c3ccccc3cc3ccccc23)cc1)NC(C)=O	28708248	OGKQMWYAGUWQPE-MHZLTWQESA-N	441.527	5.182	5	1	IKBF	
O=C(c1ccc(-c2cc3c(ccc4ccccc43)oc2=O)nc1)c1cc(Cl)ccc1O	98085079	UPRQAZUUSICPMF-UHFFFAOYSA-N	427.843	5.598	5	1	IKBF	
O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1	103263947	MSONOJVDYMPNLV-UHFFFAOYSA-N	430.508	5.163	5	1	IKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)c(Cl)cc12	169337763	NOGYTSMABUTSHH-SPLOXXLWSA-N	442.308	6.884	5	1	IKBF	
CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	586981414	BSLGHMPLPRDWFW-ZDUSSCGKSA-N	436.737	6.259	5	1	IKBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc3c(c2[nH]1)CCCC3	587057481	XHYKIIPFPAWCFW-LJQANCHMSA-N	426.904	5.130	5	1	IKBF	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1	587268975	FZBDENDAZPKTLT-UHFFFAOYSA-N	426.782	5.290	5	1	IKBF	
COc1ccc([N+](=O)[O-])cc1[C@H](O)c1c(C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627525	ANTAWCACYFATDF-KRWDZBQOSA-N	448.319	5.512	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21	587750156	GWVKYKMTPFZMEA-YBTHPKLGSA-N	432.293	5.166	5	1	IKBF	
CCOc1ccccc1-c1cccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1	587780641	WYQMOYVAROUYRA-UHFFFAOYSA-N	438.281	5.966	5	1	IKBF	
CCN(CC)CCNc1ccc(COC(=O)C(C)(C)C)c2sc3ccccc3c(=O)c12	101337034	KKWGKYIGGKVMIK-UHFFFAOYSA-N	440.609	5.258	5	1	IKBF	
COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3cc([N+](=O)[O-])ccc23)cc([N+](=O)[O-])c1O	587648048	ZJITZVWJKVTQCE-UHFFFAOYSA-N	433.420	5.265	5	1	IKBF	
COc1ccc(OC)c(-n2cc(-c3ccccc3Sc3ccc([N+](=O)[O-])cc3)nn2)c1	1857595479	QOVUBKXEGCUYDD-UHFFFAOYSA-N	434.477	5.011	5	1	IKBF	
CC(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc([N+](=O)[O-])cc1	43068027	FIMGJPVIWIHQHN-JOCHJYFZSA-N	443.463	5.009	5	1	IKBF	
Cc1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4ccccc4[N+](=O)[O-])C3=C(O)C2)cc1	103928079	UCXRUXLYENGVIJ-DWXRJYCRSA-N	425.488	6.532	5	1	IKBF	
C[C@@]1(c2cc([N+](=O)[O-])ccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328056	SNAAFUBHTSCBCE-UNMCSNQZSA-N	427.815	5.367	5	1	IKBF	
Cc1nc2oc3ccccc3c(=O)c2cc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524073	JEKMBVGWGFFIEZ-MHZLTWQESA-N	425.484	5.409	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587754617	ZJASOVMTTHUHFS-WIUDPPPLSA-N	444.304	5.166	5	1	IKBF	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c([C@H]2c3c(F)cccc3C[C@H]3CCCN32)c1	963098607	ISDPBKIXMGYSQG-OSPHWJPCSA-N	438.499	6.134	5	1	IKBF	
COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	34095848	WWGLUXSMFKKERG-SEFCXUIZSA-N	446.675	8.696	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2)c1	587270885	VRPLMWJKEBWGGR-UHFFFAOYSA-N	430.649	5.011	5	1	IKBF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	586980979	CMJYWGLPWQMPPT-UHFFFAOYSA-N	449.261	5.234	5	1	IKBF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cc2F)c1	587143433	SCMGDNWQZCLMFX-UHFFFAOYSA-N	442.790	5.514	5	1	IKBF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587195264	FSPWPICMBLBRGR-UHFFFAOYSA-N	439.519	6.006	5	1	IKBF	
C[C@@]1(c2c(Cl)cccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327830	RTYLYIVRMZWHKM-SIKLNZKXSA-N	427.815	5.367	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cccc(C(=O)O)c3)cc1[N+](=O)[O-])CC2=O	587473665	YXGBCBZHJIUWAP-HSZRJFAPSA-N	447.443	5.325	5	1	IKBF	
Cc1cc(OCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl	59718506	QIOYBGORLVTZMV-UHFFFAOYSA-N	429.806	6.173	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)N1	587697755	UFSJDSXCQXEREA-GYKQLYQFSA-N	434.092	5.427	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587747881	QSQSOPNHHUKGQK-PRWKNARSSA-N	431.261	5.380	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587751974	PDVFKKRGKAYFEG-YBTHPKLGSA-N	431.261	5.380	5	1	IKBF	
Cc1ccc(-n2cccc2[C@H]2NC3(CC3)Cc3ccc(Br)cc32)c([N+](=O)[O-])c1	961321595	JZGXZTISKFRVIZ-NRFANRHFSA-N	438.325	5.224	5	1	IKBF	
CC(=O)NCCO[C@@H]1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C	95581644	HFHJOKAKCWOWJX-OTQLOIIPSA-N	440.543	5.457	5	1	IKBF	
O=C(C[C@H](c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	95593857	FHZMYDDRXKZFHO-OAQYLSRUSA-N	429.881	5.036	5	1	IKBF	
CCC(CC)NC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338419	ICMSLQDETSVHBT-NRFANRHFSA-N	443.431	6.842	5	1	IKBF	
O=[N+]([O-])c1cc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2cc1Cl	587072164	WREBTJLHSOLRAK-RMKNXTFCSA-N	440.286	6.527	5	1	IKBF	
Cc1oc(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)cc1[N+](=O)[O-]	587268504	AWABGOVFGWMJBI-UHFFFAOYSA-N	428.242	5.381	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4ccc(-c5nc6ccccc6s5)cc4[nH]3)c2)c1	587270224	SXNMGAODIVYZEL-UHFFFAOYSA-N	449.495	6.477	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Br)c(F)ccc4[nH]3)cc2)cc1	587273014	YLQHWHSWJLKXJM-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
CC(C)=CCCC(C)=CCc1cc(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O	2356408882	RMTFVNHHDBAUOU-UHFFFAOYSA-N	448.559	6.807	5	1	IKBF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccc3Oc3ccccc3)cc1)C2	45286924	RGDLJUOXQAKDOS-NRFANRHFSA-N	443.459	5.228	5	1	IKBF	
CCO[P@@](=O)(CC)Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1	169346785	YNSUEMNXVUMMKD-PMERELPUSA-N	426.413	5.630	5	1	IKBF	
O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(SCc3ccccc3Cl)ncc12	199792671	OVQNZFDIYSESDU-UHFFFAOYSA-N	436.924	5.396	5	1	IKBF	
O=C(O)c1cc(-c2nc(-c3c(F)cccc3F)cs2)ccc1-c1ccccc1[N+](=O)[O-]	205061902	AJLRKFDSFNUKCA-UHFFFAOYSA-N	438.411	6.029	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccc1Cl	587047561	KVZRKFKXBAFDPG-DUXPYHPUSA-N	435.711	6.333	5	1	IKBF	
Cc1nn(Cc2ccccc2-c2nc3cc(Br)cc(C)c3[nH]2)c(C)c1[N+](=O)[O-]	587265024	KYVVHEBQEKITCG-UHFFFAOYSA-N	440.301	5.071	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])ccc1SC1CCCCC1)[C@@H](C2)C3=O	587449127	AZHPOXQLPPVOMY-MBSDFSHPSA-N	425.506	5.517	5	1	IKBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3F)c(-c3cc(Br)ccc3O)[nH]c2c1	587645606	FPXMWLCHAORFKL-UHFFFAOYSA-N	427.229	6.017	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587841825	BVQJFNZCIYTWQM-YPMLDQLKSA-N	425.323	5.232	5	1	IKBF	
O=C(c1cc([N+](=O)[O-])ccc1OCc1ccccc1)n1nc2cc1Oc1ccc(F)cc1-2	587875601	SEEJPIIPARSHRI-UHFFFAOYSA-N	431.379	4.971	5	1	IKBF	
Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(Oc2ccccc2)cc1	1857614564	KVHBLYRKGNRCQP-UHFFFAOYSA-N	438.443	5.366	5	1	IKBF	
CC(C)=CCc1c2c(c(O)c3c(=O)c4c5c(ccc4oc13)C=CC(C)(C)O5)C=CC(C)(C)O2	238774185	FKUJXWCGTMUARF-UHFFFAOYSA-N	444.527	6.529	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc2ccc(F)cc2c2ncccc12	587567549	DJDURZVSIQOKJF-HFZDXXHNSA-N	438.414	5.331	5	1	IKBF	
COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@@H](CC(C)=O)N2c2ccc(O)cc2)cc1	653795215	BGJWDDKSXXAAGM-RUZDIDTESA-N	430.460	5.348	5	1	IKBF	
C[C@H](OC(=O)c1c(Cl)cccc1Cl)c1cccc2nc3c(C(=O)O)cccc3nc12	29465926	WVFGSENTGYUUIC-NSHDSACASA-N	441.270	5.706	5	1	IKBF	
CCCCOc1cc(Cn2c3ccccc3c(=O)c3ccccc32)cc(OCCCC)c1	40411537	LDRMISHUNLHRJR-UHFFFAOYSA-N	429.560	6.561	5	1	IKBF	
COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccc(C)cc4)c([N+](=O)[O-])cc3C(=O)C[C@H]21	103289014	WCLHTKVALBUQJO-QLBJFCOMSA-N	436.508	5.470	5	1	IKBF	
N[C@@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc(Br)cc1F	587143681	DKSPWUGVUIPNAB-FQEVSTJZSA-N	434.312	6.013	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Sc3ccccc3)c([N+](=O)[O-])c1)CC2=O	587489088	ASQYWMQBEGVFBK-QFIPXVFZSA-N	435.501	6.111	5	1	IKBF	
Nc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587510726	ZUFDQZYPAVQGPN-RUZDIDTESA-N	448.906	5.618	5	1	IKBF	
Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587509637	VPEPJGBZEMYMCT-SANMLTNESA-N	447.918	6.344	5	1	IKBF	
Brc1cc2c(cc1/C=C/c1nc3cc4nc5ccccc5nc4cc3[nH]1)OCO2	586999259	WZZJUJTUGPMYPT-AATRIKPKSA-N	445.276	5.321	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)N1	587846449	HNIFXMDAMHMVFK-YBTHPKLGSA-N	447.329	5.849	5	1	IKBF	
CCCCCC[C@H](O)CCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	85589628	QAIWREXEZLJMTC-XZOQPEGZSA-O	444.677	5.311	5	1	IKBF	endogenous,in-man
CC(C)=CCC/C(C)=C\Cc1c2c(c3oc4cc(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2	238781300	WUGOVOJKFCGSKF-MFOYZWKCSA-N	446.543	6.777	5	1	IKBF	
CC(C)Oc1cc2nc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)[nH]c2cc1Br	587268715	CAJVKHLKHJREQJ-UHFFFAOYSA-N	445.317	5.288	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccnc1-c1cccc([N+](=O)[O-])c1	587575017	HPZUPLFLPVXTGK-SQJMNOBHSA-N	440.411	5.065	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3)ncc2-c2nc3ccccc3s2)cc1	82174743	JEMZMNASRZJHPW-UHFFFAOYSA-N	439.500	5.941	5	1	IKBF	
Cc1ccc(-c2csc3ncnc(SCc4nc5ccc([N+](=O)[O-])cc5[nH]4)c23)cc1	587038793	ROAHLQKNPLPSAJ-UHFFFAOYSA-N	433.518	5.744	5	1	IKBF	
O=C(N[C@@H](c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1	587220941	DSQPYWDTTFISFZ-VWLOTQADSA-N	427.507	6.389	5	1	IKBF	
O=[N+]([O-])c1ccc2c(-c3ccnc4ccccc34)c(-c3ccc(C(F)(F)F)cc3)[nH]c2c1	587645763	CTYINSFYTMOWRN-UHFFFAOYSA-N	433.389	6.977	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)N1	587748310	UIYUOKNJYULXOK-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
O=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl	103280321	FXIQHNHGNDWJRE-UHFFFAOYSA-N	431.541	5.621	5	1	IKBF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587162052	BNXBKNUIEMPEHS-UHFFFAOYSA-N	440.228	5.271	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(Br)cc(F)c4[nH]3)c2)cc1	587273207	QQTSXZYZSGCRJV-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587429505	VNRJZPCLMZOTMK-GAJHUEQPSA-N	439.826	5.087	5	1	IKBF	
COc1cc2c3c(c1)O[C@]1(CCCc4c1cc1ccc5cccc6ccc4c1c56)[C@@H](C2)C3=O	587447229	OBUVBIXBADILHW-NGQVCNFZSA-N	430.503	6.572	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](C)(COc1ccc3c(c1)oc(=O)c1ccccc13)CC2=O	587493261	UJEMQLHKIHSHCV-HHHXNRCGSA-N	444.483	5.407	5	1	IKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1	64624488	FNAJVVMDXCOSFY-QCPGYTKSSA-N	434.664	7.486	5	1	IKBF	in-vitro
Cc1ccc2c(=O)c3cccc(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3oc2c1C	103299279	JBSBNSMMXYVTSF-UHFFFAOYSA-N	426.299	6.051	5	1	IKBF	
Clc1cccc(COc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)c1	587072184	XFWQXJYPHVQKMU-UHFFFAOYSA-N	436.902	6.559	5	1	IKBF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587241304	SRZZNEKXQPXFST-UHFFFAOYSA-N	430.515	6.269	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1c(-c3ccc([N+](=O)[O-])cc3)nc3ccccn13)CC2=O	587471779	UUWBCIRBUUQCEL-NRFANRHFSA-N	443.459	5.274	5	1	IKBF	
C[C@@]1(c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587512590	ZDLIRIZRNAWVGO-MHZLTWQESA-N	443.499	5.933	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	587576956	QGRMXHGVZYPHFV-BVAGGSTKSA-N	439.423	5.670	5	1	IKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@H](C)Cc2cc(Br)c(F)cc21	587750153	GWVKYKMTPFZMEA-GIPWTMENSA-N	432.293	5.166	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1	587750500	IEVXFEBHJCHEIF-WSVYEEACSA-N	444.304	5.166	5	1	IKBF	
O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3ccccc3c2)c([N+](=O)[O-])c1	27413407	CUVISFCOKVXDNW-UHFFFAOYSA-N	428.400	5.491	5	1	IKBF	
Nc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(N)cc5)cc4nc3c2)cc1	43063333	RKNZTOJZJTXKFV-UHFFFAOYSA-N	447.498	5.057	5	1	IKBF	
O=C(NCC(=O)c1coc2cc([N+](=O)[O-])ccc12)OCC1c2ccccc2-c2ccccc21	587278842	ABFVFBDOLZDEMJ-UHFFFAOYSA-N	442.427	5.062	5	1	IKBF	
O=c1c2cc([N+](=O)[O-])ccc2nc(SC/C=C/c2ccccc2)n1Cc1ccccc1	49069934	UJTJPYNUXZZGBO-KPKJPENVSA-N	429.501	5.159	5	1	IKBF	
COc1cc(Cl)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-]	95583083	GUAJLZYOEVWFKZ-UHFFFAOYSA-N	439.880	5.786	5	1	IKBF	
O=[N+]([O-])c1cccc2sc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)nc12	103192904	YUEOAANJESWRIW-UHFFFAOYSA-N	449.883	5.054	5	1	IKBF	
CC(C)c1ccc(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)Nc2ccccc2O3)cc1	103299719	XUSNIGCJQBKRHK-UHFFFAOYSA-N	425.466	5.368	5	1	IKBF	
Cc1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4ccccc4[N+](=O)[O-])C3=C(O)C2)cc1	103928092	UCXRUXLYENGVIJ-WXTAPIANSA-N	425.488	6.532	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ccc([N+](=O)[O-])c1Cl	587541956	GWORUALAEZFNNW-OXQOHEQNSA-N	432.215	5.310	5	1	IKBF	
CC(C)c1ccc([C@@H](C(=O)O)c2c(-c3ccc(Cl)cc3)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587645071	UGMZEBQCGXOZLJ-JOCHJYFZSA-N	448.906	6.736	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1	587711455	KNAOCYFYNRBHOC-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1	103288751	ARCIZOABLFAJAS-OUZZWEIQSA-N	435.632	5.393	5	1	IKBF	
CCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc(Br)c1OC	586976794	BXUZWZFEZZMAFM-AATRIKPKSA-N	432.274	5.120	5	1	IKBF	
Cc1coc2c3ccc4c(c3c3[nH]c(-c5ccccc5[N+](=O)[O-])nc3c12)CCCC4(C)C	1857774796	PRUSLOQBLSQGNC-UHFFFAOYSA-N	425.488	6.960	5	1	IKBF	
O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1	474602173	AOIUAVCQCDCNFO-YVCQAPTRSA-N	444.462	5.587	5	1	IKBF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587074004	PCGZPPCLOIXLRZ-UHFFFAOYSA-N	442.700	6.529	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OCc3ccccc3)c([N+](=O)[O-])c1)CC2=O	587472582	KKJBRBVURSRVRN-AREMUKBSSA-N	447.487	5.713	5	1	IKBF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(Oc3ccc(C=O)cc3OC)c2c1	587644044	ZLPITJOZQMFXTB-MRXNPFEDSA-N	444.487	6.870	5	1	IKBF	
O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)s1	961752286	VIZVFDMZNNEFKD-HXUWFJFHSA-N	441.350	5.854	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cc3sc4ccccc4[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1	8439602	AXIOJURXUZUQAQ-UHFFFAOYSA-N	428.449	5.790	5	3	IKBF	
COc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1	40812551	LGUZYAVRWBHVGO-UHFFFAOYSA-N	440.032	6.618	5	1	IKBF	
O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc([N+](=O)[O-])c1	103256526	CUQNUTWHEMOZGU-UHFFFAOYSA-N	449.470	6.449	5	1	IKBF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(Cl)c([N+](=O)[O-])cc2[nH]1	586979889	FTEITRBHGUBSIS-UHFFFAOYSA-N	431.677	5.653	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3c(C)c(Br)cnc3[nH]2)cc([N+](=O)[O-])c1	587135541	GMVBZPPVECUAIF-UHFFFAOYSA-N	441.260	5.719	5	1	IKBF	
Cc1c(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980185	QBOAYPWRPBORBV-UHFFFAOYSA-N	436.265	5.440	5	1	IKBF	
Cc1ccc(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c(Cl)c2)cc1F	587145204	LGLCFYPNSZFZLI-UHFFFAOYSA-N	438.893	7.094	5	1	IKBF	
CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2ccc(F)c(Cl)c12	587628099	IFCVQMJYUKXTFE-UHFFFAOYSA-N	431.634	6.019	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c(O)c2)cc1OC	587927611	SSCYAYPAKBWEIC-UHFFFAOYSA-N	446.506	6.926	5	1	IKBF	
CCCCNC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169338516	UEJCYMAUHDAQJR-FQEVSTJZSA-N	429.404	6.454	5	1	IKBF	
CC(C)=CCC/C(C)=C/COc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C	198559350	LDJAEMRUKSAODL-CPNJWEJPSA-N	448.559	6.938	5	1	IKBF	
N=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1[N+](=O)[O-]	299869246	UJCBYMKVXHMIAA-AWAAXKIWSA-N	431.473	5.229	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2=O	587469821	GKKQRFBKICDAFA-RUZDIDTESA-N	433.460	5.926	5	1	IKBF	
Cc1ccc(-n2cccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1	587744383	DXJSVLWLMBOHLL-YEJXKQKISA-N	444.304	5.219	5	1	IKBF	
COC(=O)c1ccc(-c2ccc([C@H]3c4c(F)cccc4C[C@H]4CCCN34)cc2)cc1[N+](=O)[O-]	963096836	GMEYLKLEQIOLIE-NLFFAJNJSA-N	446.478	5.297	5	1	IKBF	
CC1(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2O1	587345247	YYWFAHOCBYOXHS-DHLKQENFSA-N	449.434	5.255	5	1	IKBF	
COc1cccc(-c2cc(Cn3nc(C)c([N+](=O)[O-])c3C)nc3c2oc2ccccc23)c1	587363584	UQCXZZBSWFVIAB-UHFFFAOYSA-N	428.448	5.426	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(COc3ccc([N+](=O)[O-])c(C)c3)o1)CC2=O	587473499	WDOPNBFDXUGMNU-QHCPKHFHSA-N	437.448	5.440	5	1	IKBF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587948543	DZOUVFGTNLYFKI-ZCCHDVMBSA-N	439.487	5.895	5	1	IKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1cccs1)CC(=O)N3	1857757058	UYCHUDMCMWSYFP-KRWDZBQOSA-N	449.528	5.563	5	1	IKBF	
O=c1cc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(ccc3ccccc32)o1	95602764	KNTFZCQPNQUQBT-UHFFFAOYSA-N	439.342	5.575	5	3	IKBF	
Cc1cc(SCCN(C)C)c2cc3c(SCCN(C)C)cc(C)nc3c(C)c2n1	27324069	ZXGPXCPUPLQTNC-UHFFFAOYSA-N	428.671	5.016	5	1	IKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O	31167894	KZDOPFMALKAMOV-VCHYOVAHSA-N	448.559	6.807	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccc(F)cc4F)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587426086	KJCITKDOAXPOLW-WNSKOXEYSA-N	439.370	5.163	5	1	IKBF	
O=C1c2ccccc2C(=O)N1c1c(-c2ccccc2[N+](=O)[O-])[nH]c2ccc(F)c(Cl)c12	587631372	KLYKGDSFGXPQPZ-UHFFFAOYSA-N	435.798	5.336	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587751466	MTZTYHGXJKRXDW-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccccc1)c1oc2ccc([N+](=O)[O-])cc2c1C	963234057	DYEJMGLNNXQWOZ-HMILPKGGSA-N	440.543	6.598	5	1	IKBF	
FC(F)c1nc(-c2ccccc2)sc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587128336	LDLYHOAXTFEWEG-UHFFFAOYSA-N	427.479	7.597	5	1	IKBF	
COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1cc([N+](=O)[O-])ccc1Cl)[C@@H](C2)C3=O	587420216	GWJXVTQUOILUON-CYFREDJKSA-N	435.863	5.256	5	1	IKBF	
Cc1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1	587577108	QYDCBGKUKJFKSV-WIOPSUGQSA-N	442.427	5.102	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3ccccc3c3ccccc23)N1	587815835	QMHADJMLAHOAGV-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
CC(C)=CCc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c2c1OC(C)(C)C=C2	15148359	HCLKADQNTHGFRD-UHFFFAOYSA-N	446.543	6.559	5	1	IKBF	biogenic,in-vitro
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	26966337	AQVOTCCORNBNKJ-AGQBTNSPSA-N	430.633	6.061	5	1	IKBF	
CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H]([N+](=O)[O-])CC[C@@H]3[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]23)cc1	261132714	LMFXDBRFRKVFFT-GMAVNDFPSA-N	440.628	5.495	5	1	IKBF	
Cc1cc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2cc1[N+](=O)[O-]	587120452	JMVPPYPNSZCVEU-UHFFFAOYSA-N	438.369	5.175	5	1	IKBF	
C[C@H](Cc1ccccc1[N+](=O)[O-])[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333138	HRIHTHLERJOMAZ-OJJCTEDXSA-N	435.451	5.436	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc([N+](=O)[O-])cc1)(c1ccc(Cl)c(Cl)c1)O2	587374051	FVNNEJBKEJJQLS-QFIPXVFZSA-N	443.286	5.701	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Oc3ccc(F)cc3F)c([N+](=O)[O-])c1)O2	587386619	VMVNWQDRUSUDEB-OAQYLSRUSA-N	426.375	5.262	5	1	IKBF	
Cn1cccc1CN1CCc2sccc2[C@@H]1c1ccccc1-c1cccc([N+](=O)[O-])c1	962374407	PPGMZPMUROEXMX-VWLOTQADSA-N	429.545	5.810	5	1	IKBF	
CC(C)c1nn(C)c2c1[C@](c1ccc(Cl)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)NCC2	962917076	KQRUYDAAUOYFRC-QFIPXVFZSA-N	445.350	5.196	5	1	IKBF	
Cc1cnc(-c2cnc(NCc3ccc(C(C)(C)C)cc3)nc2-c2cccc([N+](=O)[O-])c2)o1	82163571	IMGYETYAZMRMFM-UHFFFAOYSA-N	443.507	5.925	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(F)(F)F)c2[nH]1	587055258	NXRFQTJBWJTMHG-HNNXBMFYSA-N	440.809	5.270	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(Cl)cccc2Cl)cc1NN1CCCCC1	15936235	WZHMOSQPJOWXHI-UHFFFAOYSA-N	427.244	5.415	5	3	IKBF	
Cc1cnc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)o1	105198046	GUXWBIBGAUWBRB-JKTDJZPLSA-N	433.512	5.498	5	1	IKBF	
Cc1c(-c2nc3c(Br)cnc(Cl)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980011	MLRVEMLLULBYEA-UHFFFAOYSA-N	446.486	5.020	5	1	IKBF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12	963241898	OLASBYVMFMUOFE-XHCCPWGMSA-N	425.532	6.285	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2nc(NCC3CCCCC3)ncc2-c2nc3ccccc3s2)cc1	82174283	SEKRAILHHKCBEB-UHFFFAOYSA-N	445.548	6.321	5	1	IKBF	
Cc1c(-c2nc3cc(Br)c(F)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980177	PNXLQRQKQUPLEB-UHFFFAOYSA-N	429.043	5.111	5	1	IKBF	
Cc1ccc2c3c(cc(-c4ccc5ccc6cccc7ccc4c5c67)nc13)-c1ccccc1C2=O	587099734	UMGHCGHOAPKYON-UHFFFAOYSA-N	445.521	8.319	5	1	IKBF	
CC(C)(C)OC(=O)NC1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCC(=O)CC1	587234767	VHDDZTLFPQOAHQ-UHFFFAOYSA-N	429.520	5.732	5	1	IKBF	
O=C(c1cc(Br)cc(Br)c1)c1coc2cc([N+](=O)[O-])ccc12	587279895	SRGGNSAJNFLPFK-UHFFFAOYSA-N	425.032	5.097	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(F)cc1)[C@@H](C2)C3=O	587429482	VAFFTAZMFFQHAY-MBSDFSHPSA-N	437.448	5.382	5	1	IKBF	
CN1CCc2c(Br)cccc2[C@@H]1c1ccccc1Oc1ccccc1[N+](=O)[O-]	963280760	OSTDLURXTYNLNS-JOCHJYFZSA-N	439.309	5.727	5	1	IKBF	
COc1ccc(N2C(=O)c3c(c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc34)C2=O)cc1	1629555	SVDIGSMCZMBMAH-UHFFFAOYSA-N	448.522	6.581	5	1	IKBF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587122625	VIBPYIOEGZUMRU-UHFFFAOYSA-N	443.428	7.292	5	1	IKBF	
COc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc(Cl)c1OCC(C)C	587046183	MKKHYFJWLOSPAJ-UHFFFAOYSA-N	430.935	7.233	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Br)cc(F)cc4[nH]3)cc2)cc1	587272164	OSLABYMAAZBVQD-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)s1	587615707	XOCBUKUEUPCTTE-QPPBQGQZSA-N	445.452	5.732	5	1	IKBF	
COC(=O)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1	1857771704	UBKMKNGBMOPGPU-JOCHJYFZSA-N	448.500	5.152	5	1	IKBF	
CC(=O)Cc1cc(O)cc(O)c1-c1cc(C)cc2oc3cc(O)cc4cc(C)nc(c12)c43	2356417616	GWHCMSKXZMYDDD-UHFFFAOYSA-N	427.456	5.666	5	1	IKBF	
C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1	82134416	KPQKNJJQZLVHGR-HRAATJIYSA-N	437.544	5.105	5	1	IKBF	
CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(O)=C2[C@H]1c1ccco1	104001987	NAWRVBIBCCBJAB-SSOJOUAXSA-N	443.459	5.758	5	1	IKBF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)c1cccc(Cl)c1	587070035	FBWGYKNCRNABPS-CQSZACIVSA-N	434.855	5.072	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4nc(Cl)nc(C(F)(F)F)c4[nH]3)cc2)cc1	587271541	FGRBJGQGRZULMY-UHFFFAOYSA-N	435.749	5.393	5	1	IKBF	
C[C@]1(c2cc(Cl)ccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327196	FQOMUOSRULBVMZ-IFMALSPDSA-N	427.815	5.367	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)Oc1ccc3c(c1)oc(=O)c1ccccc13)O2	587406326	BKLXJQWSZBYIQB-QWXGXRTQSA-N	429.472	5.028	5	1	IKBF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587655488	JZURCVSZVAVHBB-UHFFFAOYSA-N	447.319	5.258	5	1	IKBF	
O=[N+]([O-])c1cccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)c1	96921352	HIAZSZKDWTYNRD-FSVKHWOVSA-N	429.516	6.126	5	1	IKBF	
Cc1cc(OCc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)ccc1[N+](=O)[O-]	587511622	QULASEQFLIBUCC-DEOSSOPVSA-N	433.460	5.661	5	1	IKBF	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1	587958778	HXGMOASUOALWBI-RCHUDCCISA-N	447.623	8.325	5	1	IKBF	
O=[N+]([O-])c1cccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	3780986	JRNWVEJTBSFZTD-KAYWLYCHSA-N	428.532	5.406	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cncc(Br)c3[nH]2)cc([N+](=O)[O-])c1	587135946	SRCCGLKTPVBOBM-UHFFFAOYSA-N	427.233	5.410	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccc([N+](=O)[O-])cc1Cl)CC2=O	587461957	MAYNPWDSEQWOST-NRFANRHFSA-N	426.856	5.404	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc2ccc(F)cc2c2ncccc12	587567550	DJDURZVSIQOKJF-LVXARBLLSA-N	438.414	5.331	5	1	IKBF	
O=Cc1ccc(Oc2c(-c3ccc(Cl)c(Cl)c3)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587644806	OLDDEMJWPDHMOA-UHFFFAOYSA-N	427.243	6.655	5	1	IKBF	
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c1oc1ccccc12	3775360	INEDLSYPUJJSPA-UHFFFAOYSA-N	433.489	5.258	5	1	IKBF	
NCCCc1cc2c(-c3ccc(Cl)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12	28956062	RLQWICKPAZBGQK-UHFFFAOYSA-N	428.923	5.283	5	1	IKBF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c(Cl)cc12	587078435	QUXFPIOZXBWCLY-GFCCVEGCSA-N	441.871	5.632	5	1	IKBF	
Cc1cccc(CCNC(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)c1	201459889	REFUPVWGWPEBQZ-UHFFFAOYSA-N	426.925	5.680	5	3	IKBF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1F	587148922	DVHPDFJVRRYZTO-VWLOTQADSA-N	438.437	6.106	5	1	IKBF	
CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587278822	AAUQTARUGSJVCP-BHVWNTRMSA-N	449.591	8.669	5	1	IKBF	
C[C@@]1(c2cc3cc([N+](=O)[O-])ccc3o2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962948752	BTTKMXKYTGZAQR-OAQYLSRUSA-N	446.425	5.275	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o1)O2	587379813	WWILLCCPACVLIP-HXUWFJFHSA-N	428.828	5.017	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC/C2=C/c2cccc([N+](=O)[O-])c2)N1	587743581	BAEUPRJUVJVYQH-GXHZARSNSA-N	431.305	5.493	5	1	IKBF	
COc1cccc(C(=O)c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)c1	587931010	LOULYOARZDJRLO-UHFFFAOYSA-N	430.467	5.566	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccc(Cl)cc4)SC3)o2)cc1	5807973	HWLDNESYOWAQGS-UHFFFAOYSA-N	437.868	5.125	5	1	IKBF	
c1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c%11ccc%12c1c2c1c(c%12%11)c(c%109)c(c87)c(c56)c1c34	64624961	CPYSJPHHGZPDFC-UHFFFAOYSA-N	444.492	10.465	5	1	IKBF	in-vitro
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587014042	GNNAVKGYLACHON-UHFFFAOYSA-N	427.920	6.412	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12	587781728	CCVIBHKHGZGVEV-UHFFFAOYSA-N	440.253	5.185	5	1	IKBF	
COc1ccc2c(c1)[C@](c1ccccc1)(c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)C)CC2	962095471	YYVSIAREJDKFFG-VWLOTQADSA-N	436.939	5.815	5	1	IKBF	
CC(C)C(=O)c1c(Nc2ccc(Cl)cc2F)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84604787	GEWVYIQWMFEISF-UHFFFAOYSA-N	438.242	5.877	5	1	IKBF	
O=[N+]([O-])c1ccc(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c([N+](=O)[O-])c1	587263727	CSNRSBDPGPDJMN-UHFFFAOYSA-N	434.252	5.008	5	1	IKBF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([N+](=O)[O-])[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919871	CBUTYIFUBFYRRF-DTLXENBRSA-N	433.677	6.724	5	1	IKBF	
COc1ccc([N+](=O)[O-])c(-c2nnc(C3=C(Cl)c4ccccc4CCC3)o2)c1OC	299868970	SWGIZOWENUNZIR-UHFFFAOYSA-N	427.844	5.105	5	1	IKBF	
Cc1ccc2c3c(cc(-c4cc5c(ccc6ccccc65)oc4=O)nc13)-c1ccccc1C2=O	587102934	SNGBIMIWTTZFEZ-UHFFFAOYSA-N	439.470	6.681	5	1	IKBF	
O=[N+]([O-])c1ccc(-c2cn3nc(-c4c[nH]c5ccc(Br)cc45)sc3n2)cc1	1857569477	HUIJXOCMEPFYJF-UHFFFAOYSA-N	440.282	5.277	5	1	IKBF	
Cc1cc(OCCC[N+](C)(C)Cc2ccc(Br)cc2)c(C(C)C)cc1Cl	3609272	VSXZKSNSPQZSDB-UHFFFAOYSA-N	439.845	6.580	5	1	IKBF	in-man
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1	3833976	MTXYPFKQMNXTQA-UHFFFAOYSA-N	448.310	6.029	5	1	IKBF	
COP(=O)(Cc1[nH]c2cccc([N+](=O)[O-])c2c1Oc1cccc(C(F)(F)F)c1)OC	587646394	RCZUBDZQQOKCRF-UHFFFAOYSA-N	444.302	5.873	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccc(F)cc3c3ncccc23)N1	587731208	KUADWFNTVRONKL-SAHAZLINSA-N	440.291	5.447	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)N1	587752336	RDQACEGOTKIMRP-XMHCIUCPSA-N	441.300	5.787	5	1	IKBF	
COc1cccc2cc3c(nc12)[C@@](c1ccc(Cl)cc1)(c1cccc([N+](=O)[O-])c1)NCC3	963061508	CMSOTODFVCUCOZ-RUZDIDTESA-N	445.906	5.243	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1	49799611	WHJFJSSLCKXVHU-FQEVSTJZSA-N	448.828	6.693	5	1	IKBF	
Cc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	49803125	IZDODIODWAEILT-NRFANRHFSA-N	428.410	6.348	5	1	IKBF	
Cc1ccc(-c2nnc(SCc3nc4c5ccccc5c5ccccc5c4[nH]3)n2C)cc1	586965885	UDTVXWYLMQNCKP-UHFFFAOYSA-N	435.556	6.266	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12	587131784	CNOUJVJFQRBZAB-UPHRSURJSA-N	434.118	5.100	5	1	IKBF	
Nc1c(Cl)cc(Cl)cc1C(=O)Oc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12	587645208	ZKMQUPNLQVJTDJ-UHFFFAOYSA-N	442.258	5.851	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587709483	AKPHMGYUYAUWFZ-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
Cc1ccc(-n2cccc2[C@@H]2NC3(CC3)Cc3ccc(Br)cc32)c([N+](=O)[O-])c1	961321632	JZGXZTISKFRVIZ-OAQYLSRUSA-N	438.325	5.224	5	1	IKBF	
O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c([N+](=O)[O-])c2)c1	1857759438	SPIZPABAPBQRSM-UHFFFAOYSA-N	436.807	5.641	5	1	IKBF	
CCc1cnc(-c2cnc(NCCOc3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)s1	82163596	JVGMGZKQHVGTFY-UHFFFAOYSA-N	447.520	5.229	5	1	IKBF	
C[C@@H](CCC[C@@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261129690	KWEWGNPMETZMTR-GUCBLCMRSA-N	448.756	5.880	5	1	IKBF	in-vitro
O=C(Nc1ccc(Br)cc1)c1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587644716	BHZPHTVOJPVAJC-UHFFFAOYSA-N	428.164	5.110	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587748648	AVCBNHXDKYMWEP-VERVWZFWSA-N	439.284	5.303	5	1	IKBF	
Cc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3ccc(Cl)cc3cc2c1=O	84670050	MLVGIHYRMFSXEC-DHZHZOJOSA-N	428.879	5.363	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)ccc1Cl	587047201	DPEDUFCWOAODCD-DUXPYHPUSA-N	446.610	6.076	5	1	IKBF	
Cc1c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587628429	SPBJJCNFEJPRDL-UHFFFAOYSA-N	427.304	6.570	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587712064	NJNHLSNGBKFGAE-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
COc1cc2c3c(c4ccc(OC(=O)C5CC5)cc4c2cc1OC)CN1CCCC[C@@H]1C3	1772578257	GRMGWYBWUAMEMZ-QGZVFWFLSA-N	431.532	5.236	5	1	IKBF	
Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21	28525223	KGZXOXJAAXTRSE-UHFFFAOYSA-N	442.584	6.238	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc12	587074112	QIEIAQKAXSDCMU-UHFFFAOYSA-N	429.661	5.616	5	1	IKBF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc1	587157615	BYSUOCRXCGAAPB-UHFFFAOYSA-N	440.228	5.519	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](COc1ccc([N+](=O)[O-])cc1Cl)(C(C)(C)C)CC2=O	587462578	PBOYUIXHNNYCEY-HSZRJFAPSA-N	447.915	5.735	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)[C@@H](C[N+](=O)[O-])c2ccccc2)N1	587745615	JXNZNCKANMSODS-VOWSPCBNSA-N	435.337	5.250	5	1	IKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21C=C(Nc2ccccc2[N+](=O)[O-])CC(C)(C)C1	963579399	IMJDISSSNJWRPN-LMKMVOKYSA-N	437.540	5.158	5	1	IKBF	
Cc1csc(SCc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)n1	587021534	NHJYPOPQTRBNSB-UHFFFAOYSA-N	439.569	6.384	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c2cc1Cl	587082535	RDFYQQNGBXPHFN-UHFFFAOYSA-N	435.270	6.660	5	1	IKBF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1F	587152208	XSHDFVYUDDFOIP-VWLOTQADSA-N	438.437	6.106	5	1	IKBF	
O=C1C[C@@H](c2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587533239	RPLLSHOHDPXQOL-QHCPKHFHSA-N	437.561	6.605	5	1	IKBF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1cccc([N+](=O)[O-])c1	587627827	KEUGWKVMSFFIBC-UHFFFAOYSA-N	431.292	5.674	5	1	IKBF	
CC(=O)Nc1cc([N+](=O)[O-])c(C=Cc2ccccc2)c([N+](=O)[O-])c1C=Cc1ccccc1	2356839920	VEASCSFIHXRAFA-UHFFFAOYSA-N	429.432	5.802	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N1	587715881	XZXMNTPHVZLNEW-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
O=[N+]([O-])c1cccc2c1NC[C@@H]1C2=NN(c2ccccc2)[C@@H]1c1ccc(Br)cc1	1772653945	KVNCKAZRIIEPHD-XMSQKQJNSA-N	449.308	5.365	5	1	IKBF	
O=c1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2[nH]c2cc(Cl)c(Cl)cc12	1911575716	IHQDNLYDICGHHH-UHFFFAOYSA-N	440.204	6.679	5	1	IKBF	
COc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)s2)cc1	299832102	RNDWWZYDJMUEMW-UHFFFAOYSA-N	448.460	5.167	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587746495	KEIAQOJQIWTJFC-GIPWTMENSA-N	431.261	5.380	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=C/c2c3ccccc3cc3ccccc23)N1	587819748	MWSYPCVHRGJDDI-NKHYKOJFSA-N	446.363	7.183	5	1	IKBF	
c1ccc2c(NCc3cn(CCCN4CCCCC4)nn3)c3oc4ccccc4c3nc2c1	1772590839	XCZIRJZDMHCYQY-UHFFFAOYSA-N	440.551	5.214	5	1	IKBF	
CCN(CC)CCOc1cc2nc3cc(OCCN(CC)CC)c(C)cc3cc2cc1C	29404098	LOAXFNPOHVTYOT-UHFFFAOYSA-N	437.628	5.446	5	1	IKBF	
COc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c([N+](=O)[O-])cc1OC	587097969	MLOYLSMVAJULHB-UHFFFAOYSA-N	426.428	5.347	5	1	IKBF	
C[C@@H](CC(=O)O)[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510235	XTHWTINEQJUEEE-ZAMGYDSWSA-N	443.883	5.099	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc1)[C@@H](C2)C3=O	587417983	GEKYMIPCLAITKC-GAJHUEQPSA-N	437.835	5.538	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587577993	VMFJMOBWJFUAEI-DHLKQENFSA-N	443.411	5.572	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c([C@@H]2CCCC[C@@]23c2c(F)cccc2C[C@@H]2CCCN23)s1	963099885	ISQRRQFOGKNIQQ-GXZWQRSESA-N	431.489	5.277	5	1	IKBF	
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1c(F)cccc1F	96269763	SBCKWBIUBYZDRL-UHFFFAOYSA-N	442.425	5.350	5	1	IKBF	
C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1	587056736	UEKYOURYAGVYFY-NSHDSACASA-N	445.262	6.105	5	1	IKBF	
O=[N+]([O-])c1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1[N+](=O)[O-]	587109279	FWEUNYLYGJZXGN-UHFFFAOYSA-N	434.252	5.008	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c3ccccc3c(C=O)c3ccccc23)N1	587824431	WOGSZSCPAZTOQE-SXBQZSJRSA-N	448.335	6.331	5	1	IKBF	
CC[C@]1(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CC(=O)c2ccccc2C1	587959577	HAUDFNSFQOQCHZ-HXUWFJFHSA-N	428.286	5.002	5	1	IKBF	
CC(C)[C@@H](C)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2481944	RDVHYTRRNDJGKX-GFCCVEGCSA-N	448.306	5.998	5	1	IKBF	
Cc1csc(SCc2ccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cc2)n1	587021506	MTHQGKVWXRXWHE-UHFFFAOYSA-N	427.467	5.104	5	1	IKBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345097	YJJFVLNQZQSJAX-WIOPSUGQSA-N	435.451	5.535	5	1	IKBF	
C[C@@]1(CSc2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369985	SHJJDYAPUYABLV-GMAHTHKFSA-N	439.464	5.349	5	1	IKBF	
CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2cc(Cl)c(F)cc12	587628632	PDNYUTBTIPBAMR-UHFFFAOYSA-N	431.634	6.019	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c3ccccc3cc3ccccc23)N1	587815903	RBZJCEMGWBTGNT-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1	27642895	SZMLZUQMLNTOTC-SGWCAAJKSA-N	445.353	6.711	5	1	IKBF	
CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21	71317236	YZYLAPSMVPVKOG-UHFFFAOYSA-N	447.375	5.276	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2nc(NC3CCCCC3)ncc2-c2nc3ccccc3s2)c1	82163468	CGEVWFWOFVZPEY-UHFFFAOYSA-N	431.521	6.073	5	1	IKBF	
O=c1[nH]ccc2c(Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)nc3ccncc3c12	103239753	XVFQKMDYUHFDTQ-UHFFFAOYSA-N	441.196	5.420	5	1	IKBF	
COc1cccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(Cl)c2)c1	587051422	COBAWXLLMKMAGD-UHFFFAOYSA-N	436.902	6.655	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3ccc(Br)cc3[N+](=O)[O-])nc3cccc1c23	587102491	VMYYAHGPGRVWPE-UHFFFAOYSA-N	431.245	5.784	5	1	IKBF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587114065	UVBKDDPYNKDJQN-HSZRJFAPSA-N	449.436	5.078	5	1	IKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1	587262925	ILGQLLXODSVFJW-UHFFFAOYSA-N	430.489	5.678	5	1	IKBF	
Cc1c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cccc1[N+](=O)[O-]	587575072	ICISXNNGQUJQSI-WIOPSUGQSA-N	442.427	5.102	5	1	IKBF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCc3ccc(Br)cc3)c2c1	653707160	LBVZCVWMBVJQRW-UHFFFAOYSA-N	427.729	5.847	5	1	IKBF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCc3cc(OC)c(OC)c(OC)c3)c2c1	653713155	JBGDCJACBAETMN-UHFFFAOYSA-N	438.911	5.110	5	1	IKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(F)c1	49799646	LDDUAEIPVYSOPP-FQEVSTJZSA-N	432.373	6.179	5	1	IKBF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1	587241389	AEYIGRXYTGBBHV-UHFFFAOYSA-N	431.290	5.275	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)Oc1ccc3c(c1)oc(=O)c1ccccc13)O2	587406328	BKLXJQWSZBYIQB-WZQKQDCOSA-N	429.472	5.028	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	587576033	MHKPJLKWSZGZSL-RCZVLFRGSA-N	442.427	5.049	5	1	IKBF	
CCOP(=O)(OCC)[C@@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccncc2)cc1	73198479	NQKSZCVVRJGHPS-JOCHJYFZSA-N	441.424	6.034	5	1	IKBF	
Nc1c(Cl)c(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl	103284031	DLEZDJYEWCAMQH-UHFFFAOYSA-N	435.111	5.660	5	1	IKBF	
CC(C)c1cc2c(cc1[N+](=O)[O-])[C@@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3)[C@@H]1CC2	299836218	MIRCWHAPERCAKI-DOEKTCAHSA-N	434.580	6.159	5	1	IKBF	
C[C@]1(c2ccc3c(ccc4ccccc43)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603924	SKCHJGCLXZXSCV-GGXMVOPNSA-N	432.475	6.576	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1	587716281	ZDWVSVLJZYBZOK-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)N1	962963561	ZGAWCJDMAUFYKW-DFBJGRDBSA-N	443.572	6.382	5	1	IKBF	
Cc1sc2c(c1C)CCN[C@@]2(c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	963015022	WKXMFJKRQAAACT-NRFANRHFSA-N	443.366	5.473	5	1	IKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCOc1c([N+](=O)[O-])cc(Br)cc12	963241879	OHWXSHXNTMZWSB-LHSJRXKWSA-N	431.330	5.040	5	1	IKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3cccc(Cl)c3Cl)c12	1911586482	LCAOUXYTBLUZJL-UHFFFAOYSA-N	431.278	6.950	5	1	IKBF	
CCCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163412	KIBYMRNNTLTOKE-UHFFFAOYSA-N	431.521	6.054	5	1	IKBF	
CCCCCN(CCCCC)C[C@H](O)c1cc2cc(Cl)ccc2c2cc(Cl)ccc12	169337766	RVABUFFBHUMSQA-SANMLTNESA-N	446.462	8.016	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(C(=O)O)c([N+](=O)[O-])c3)cc1)CC2=O	587472496	IRUKKCBLRNENTO-QHCPKHFHSA-N	447.443	5.325	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C/c2c3ccccc3cc3ccccc23)N1	587819747	MWSYPCVHRGJDDI-KKROOIRKSA-N	446.363	7.183	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CSc2ccccc2[N+](=O)[O-])N1	587848560	XPZPQMURWGGEPC-ADLMAVQZSA-N	425.323	5.038	5	1	IKBF	
CCCCNC(=O)c1ccc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)s1	1911582124	GQFPAQGEVOJADW-UHFFFAOYSA-N	433.576	7.996	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12	587064370	JQBMNFZXHLPLNC-UHFFFAOYSA-N	448.660	5.726	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587753775	WRVNUBVKKUIYBP-YTEVENLXSA-N	439.284	5.303	5	1	IKBF	
FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CNC21c2cccc3ccc4cccc1c4c23	962958338	OGLNILSLEYWLMO-UHFFFAOYSA-N	445.484	6.269	5	1	IKBF	
c1cncc(CN2CCc3sccc3[C@H]2c2c3oc4ccccc4cc-3c3ccccc23)c1	962999395	RHENYVIBZIBHHP-NDEPHWFRSA-N	446.575	7.295	5	1	IKBF	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586941870	XNMDALQZENKBKX-PFONDFGASA-N	427.529	5.268	5	1	IKBF	
O=C(Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)c1cccc([N+](=O)[O-])c1	587513439	SLGZSTXQLCUZTK-XMMPIXPASA-N	443.455	5.399	5	1	IKBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3c([N+](=O)[O-])ccc(OCc4ccccc4)c3F)c2c1	587643157	SBIMDYBEMACPKL-MRXNPFEDSA-N	432.495	7.283	5	1	IKBF	
COc1ccc2c(=Nc3ccc(NC(=O)Nc4ccccc4)cc3)c3ccccc3[nH]c2c1	653771407	POWSZPPDEZPYSZ-UHFFFAOYSA-N	434.499	6.206	5	1	IKBF	
O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1	13494218	SOXZXITXFAWHRC-UHFFFAOYSA-N	430.548	6.003	5	1	IKBF	
CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)oc1c2c(c(O)cc13)OC(C)(C)C=C2	15206071	OYPNBFDEYNMPGC-UHFFFAOYSA-N	434.444	5.502	5	1	IKBF	biogenic
COc1ccc([C@@H](c2ccc(OC[C@H]3CO3)cc2)c2cc3ccccc3c3ccccc23)cc1	28529705	LMJUEFYURLWRJX-HVNZXBJASA-N	446.546	6.959	5	1	IKBF	
CCN(CC)CCNc1ccc(CNc2ccccc2)c2sc3ccccc3c(=O)c12	100894373	RXAXVSVPHNMPAH-UHFFFAOYSA-N	431.605	5.781	5	1	IKBF	
Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2[C@H](C(=O)O)c2cn(C)c3ccccc23)cc1	587647814	QJVZBFLZWLHAHO-JOCHJYFZSA-N	439.471	5.760	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587746105	JAAPCTLWDFBATN-QKVFXAPYSA-N	442.288	5.182	5	1	IKBF	
C[C@H](Cc1ccccc1[N+](=O)[O-])[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333134	HRIHTHLERJOMAZ-AWKKRCEGSA-N	435.451	5.436	5	1	IKBF	
CCCc1c(O)ccc2c1OC1(CC2=O)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21	587469407	DSIFJYQVHJAKRU-UHFFFAOYSA-N	446.415	5.051	5	1	IKBF	
O=[N+]([O-])c1ccc(C[C@@]2(c3ccccc3)c3ccsc3CCN2Cc2ccco2)cc1	962705069	JPODEEVCRBFETP-RUZDIDTESA-N	430.529	5.794	5	1	IKBF	
CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2	14978595	YTNASRCFNXLDGR-HIUFNZKISA-N	439.968	6.106	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2	101152049	BPJPUWVKKKMZBI-KOUNCHBCSA-N	444.393	5.362	5	1	IKBF	
c1cc2ccc1Sc1ccc(cc1)Sc1ccc(cc1)Sc1ccc(cc1)S2	169547032	YSJAUZSLSAMKMQ-UHFFFAOYSA-N	432.660	8.605	5	1	IKBF	
O=C1C[C@H](c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587532858	PIRRDHXWIWXRSA-XMMPIXPASA-N	445.540	6.472	5	1	IKBF	
COC(=O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2[C@H](C[N+](=O)[O-])c2cccs2)cc1	1857554501	ZKFQOPBVEZWDOL-QGZVFWFLSA-N	440.908	5.745	5	1	IKBF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587111953	FUBDMGSLNCEXSN-VWLOTQADSA-N	447.460	6.288	5	1	IKBF	
C[C@]1(c2ccc3c(ccc4ccccc43)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356677	RAMWZFIZKOSWGO-PQHLKRTFSA-N	448.493	7.112	5	1	IKBF	
COc1cccc(-c2cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)nc3c2oc2ccccc23)c1	587362384	INXWSZJKDMJPPA-UHFFFAOYSA-N	435.439	6.713	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587747673	PFTSXOBZIWSDTH-ZSEKCTLFSA-N	444.304	5.219	5	1	IKBF	
COc1ccc2c(c1)[C@](C)(Cc1ccc(Br)cc1[N+](=O)[O-])N(C(C)C)CC2	962092080	OXNGVVAGLNJRFK-NRFANRHFSA-N	433.346	5.090	5	1	IKBF	
CCOc1cc([C@@H](C)[N+](=O)[O-])c(OCC)n1CC[C@H](c1ccc(F)cc1)c1ccco1	587946905	ZYVUHJUHQKBZRX-VQIMIIECSA-N	430.476	5.578	5	1	IKBF	
O=C(O)c1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(C(=O)O)s2)s1	28471212	AGLPPKMGJNQLMZ-UHFFFAOYSA-N	432.482	5.636	5	1	IKBF	
CCc1cnc(-c2cnc(NCc3ccccc3OC)nc2-c2cccc([N+](=O)[O-])c2)s1	82163834	OJHCZVSAIUEBOG-UHFFFAOYSA-N	447.520	5.358	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2ccccc12	169338438	GAUUENSWVJAVIG-QRWLVFNGSA-N	441.415	6.596	5	1	IKBF	
O=S(=O)(CCc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc2c(c1)CCC2	586921578	DUKGURPODGGZEY-UHFFFAOYSA-N	426.541	5.374	5	1	IKBF	
COc1c([N+](=O)[O-])cc(C)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332957	GYKSUPYAHVNPPP-ZJSXRUAMSA-N	437.423	5.031	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587746374	JRFPHOFGNMEVAU-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c3ccccc3cc3ccccc23)N1	587814689	ICDBKQVWRDZEEI-MQNRADLISA-N	434.352	6.692	5	1	IKBF	
O=C(O)c1cc(-c2nc(-c3ccc(F)cc3F)cs2)ccc1-c1ccccc1[N+](=O)[O-]	205017606	NXQFSZVYVVOZFW-UHFFFAOYSA-N	438.411	6.029	5	1	IKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)ccc1Cl	587047555	KTYBJXAQUAAERE-QHHAFSJGSA-N	446.610	6.076	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c12	587241473	DITUTPLZMUGPBE-UHFFFAOYSA-N	425.242	5.350	5	1	IKBF	
CC(C)=CCOc1ccc2c(=O)c3c(O)c(CC=C(C)C)c(OCC=C(C)C)cc3oc2c1	84671277	COHSFPCBDBSQBN-UHFFFAOYSA-N	448.559	6.851	5	1	IKBF	
Clc1nccn2c(NC3CCCCC3)c(-c3c4ccccc4cc4ccccc34)nc12	95558317	MPJUKMLECFUAAO-UHFFFAOYSA-N	426.951	7.101	5	1	IKBF	
c1ccc2c(-c3nc4ccccn4c3NC34CC5CC(CC(C5)C3)C4)c3ccccc3cc2c1	95562452	FMBHMJYDYVKWNN-UHFFFAOYSA-N	443.594	7.688	5	1	IKBF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1F	587151023	ONDUVFKZKAAYBK-HHHXNRCGSA-N	436.461	7.316	5	1	IKBF	
C[C@@]1(c2cc(Cl)cc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328885	KOOVGNAQECBPGD-IRLDBZIGSA-N	427.815	5.367	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c1)O2	587387060	ZOWURUUIGWNYOK-NRFANRHFSA-N	442.830	5.777	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587749161	XPJMRVNZBHGMMG-GIPWTMENSA-N	431.261	5.380	5	1	IKBF	
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1	40933675	DDXROLRGAXHDBD-UHFFFAOYSA-N	445.302	6.519	5	1	IKBF	
Cc1c(-c2nc3cccc(OCc4ccccc4)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980229	SPDSDTPNMMYADB-UHFFFAOYSA-N	438.281	5.788	5	1	IKBF	
CN(C)CCNC(=O)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccc(Br)cc12	1857619702	WUYSUHKUGAYDJQ-UHFFFAOYSA-N	449.352	5.010	5	1	IKBF	
COc1cccc2c(Sc3ccc(COC(=O)NC(C)C)cc3)c3ccccc3nc12	26943363	DFUFSXGLDWWGNZ-UHFFFAOYSA-N	432.545	6.182	5	1	IKBF	
Cc1ccc(/C=C/c2onc(C)c2-n2c(C)nc3nc4ccc(Cl)cc4cc3c2=O)cc1	84670051	ZDFAJQDHFWSQLR-DHZHZOJOSA-N	442.906	5.671	5	1	IKBF	
CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(O)CC(C)(C)CC2=N1	103930848	YRGXWPWNSCNLTN-JOCHJYFZSA-N	437.540	5.360	5	1	IKBF	
COc1cccc(-c2cc(-c3cc(Cl)ccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587356878	AWSNVUOQWRZVFA-UHFFFAOYSA-N	430.847	6.885	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CSc2ccccc2[N+](=O)[O-])N1	587844133	KNHFZCBVWGOQDZ-VOJFVSQTSA-N	425.323	5.038	5	1	IKBF	
Cc1ccc(CCNc2ncc(-c3nc(C)c(C)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1	82163959	YHEGCVQBFHBGAI-UHFFFAOYSA-N	445.548	5.755	5	1	IKBF	
CCC[P@](=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC	169346788	JZVPTAZYTCXRSM-WJOKGBTCSA-N	440.440	6.020	5	1	IKBF	
O=C1c2ccccc2-c2cc(-c3cc(Br)cc([N+](=O)[O-])c3)nc3ccc(O)c1c23	586984095	HDUHPONYVWSBKR-UHFFFAOYSA-N	447.244	5.490	5	1	IKBF	
CCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	2480503	JMLVKRWFRDKEQY-UHFFFAOYSA-N	429.860	5.109	5	1	IKBF	
Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1	71296355	ZMZBHJVQMHCCEZ-UHFFFAOYSA-N	438.384	5.097	5	1	IKBF	
CC(=C/C=C/C=C(C)/C=C/C(=O)O)/C=C/C=C(C)\C=C\[C@]1(O)C(C)(C)CCC[C@]1(C)O	238735226	NYWCITDWPAZNBU-MTLBEDHLSA-N	426.597	5.827	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cnc1O	299871933	ZMUXOLPEAFBZTL-UHFFFAOYSA-N	444.325	5.224	5	1	IKBF	
Clc1ccc(Cl)c(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)o2)c1	587050336	ISDNCQNLCNOQFP-UHFFFAOYSA-N	431.282	6.893	5	1	IKBF	
C[N+](C)(C)c1ccc(C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)c3ccccc32)cc1	42988518	IATFCMAUFHBCHY-GDLZYMKVSA-N	433.575	6.224	5	1	IKBF	
COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2cccnc2)c1OC	95559973	JYPFGDASAWYZQX-UHFFFAOYSA-N	441.507	5.067	5	1	IKBF	
CC[C@@H](NC(=O)c1ccc2c(ccn2C(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1	206011813	KXFYOAMQCYPUDS-JOCHJYFZSA-N	427.460	5.119	5	1	IKBF	
COc1nccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12	587038923	VCUPKQLBIXYNAM-UHFFFAOYSA-N	435.490	5.303	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2cc1Cl	587141074	KNMAWIWAMBZMRP-UHFFFAOYSA-N	431.851	6.362	5	1	IKBF	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587228908	TYNWEQYEPNWGPT-UHFFFAOYSA-N	438.487	5.368	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2)cc1	587273009	YHDLBAQYYZVCGQ-UHFFFAOYSA-N	433.427	6.027	5	1	IKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)o1	587743993	CIQLYKMRDYHBKX-QKVFXAPYSA-N	445.288	5.688	5	1	IKBF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2C1	587031080	AOQJUPISYKRYHK-UHFFFAOYSA-N	434.905	5.146	5	1	IKBF	
CCOc1cc(/C=C\c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1OC(F)F	587129111	CBAKLXWSQXBIAU-NTMALXAHSA-N	432.430	5.830	5	1	IKBF	
COCCNc1ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1[N+](=O)[O-]	587261670	FMFNICMPBFIPQP-UHFFFAOYSA-N	448.323	5.234	5	1	IKBF	
COc1ccc(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c(O)c2)cc1OC	587927070	NFVZACVZHGRXBR-UHFFFAOYSA-N	448.482	5.716	5	1	IKBF	
O=[N+]([O-])c1ccc(N(Cc2cccc(C(F)(F)F)c2)n2cnnc2)cc1-c1ccccc1	1857602044	LKBCGGCUZHHLMH-UHFFFAOYSA-N	439.397	5.342	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)N1	587712351	OZHSXZOENHAFHF-ZKANADHPSA-N	433.199	5.139	5	1	IKBF	
CCOc1cc([C@@H](C)[N+](=O)[O-])c(OCC)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1	587946601	ZPUIXNXROXLURF-CQSZACIVSA-N	432.423	5.683	5	1	IKBF	
CCCSC(=O)COC(=O)c1c2c3ccc(SCCC)c4cccc(c-2nc1=O)c43	71296053	XPXZFTYTSKIGGZ-UHFFFAOYSA-N	439.558	5.057	5	1	IKBF	
Cc1oc(-c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1	82163433	BVWWRUYVTNAPGQ-UHFFFAOYSA-N	441.491	6.037	5	1	IKBF	
CC(=O)c1c(Nc2cc(Cl)cc(Cl)c2)nc2c(Cl)ccc([N+](=O)[O-])c2c1O	84603884	LMUKPTCAJJLFCY-UHFFFAOYSA-N	426.643	5.755	5	1	IKBF	in-vivo
O=[N+]([O-])c1cc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1Cl	586961320	UQNFXAFOWPYOJI-LJAQVGFWSA-N	425.897	5.163	5	1	IKBF	
Brc1cc2c(cc1/C=C/c1nc3c4cccnc4c4ncccc4c3[nH]1)OCO2	586998251	HWHKKSPGSUHMLI-AATRIKPKSA-N	445.276	5.321	5	1	IKBF	
CC(C)[C@@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)N(C)C(=O)OCc1ccccc1	587199136	WSFITQLPBMCRJI-DEOSSOPVSA-N	439.519	5.625	5	1	IKBF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1cc([N+](=O)[O-])ccc1-c1c(C(=O)O)cccc12	587512948	QEFCQTRVCAZFPL-SANMLTNESA-N	441.439	5.061	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1	587750517	ILMVSFHBSHPCQO-YBTHPKLGSA-N	431.261	5.380	5	1	IKBF	
NCCCc1cc2c(-c3ccccc3Cl)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12	28956045	ZOLFLTIRMGPHQN-UHFFFAOYSA-N	428.923	5.283	5	1	IKBF	
CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(O)=C2[C@H]1c1ccco1	104001993	NAWRVBIBCCBJAB-CRICUBBOSA-N	443.459	5.758	5	1	IKBF	
CCc1ccc(-c2nc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cs2)cc1	587015567	QCKDMBASTQJIRC-UHFFFAOYSA-N	429.299	5.587	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(SC(F)(F)F)ccc4[nH]3)cc2)cc1	587271894	KRMWZKGWDGDGTQ-UHFFFAOYSA-N	431.395	6.542	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(COc3cc(F)ccc3[N+](=O)[O-])o1)CC2=O	587466395	KWFNDZAQVLBXAW-QFIPXVFZSA-N	441.411	5.271	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587753772	WRVNUBVKKUIYBP-AMXDTQDGSA-N	439.284	5.303	5	1	IKBF	
O=[N+]([O-])c1cc2c(OCC[C@H]3CCCCN3)c(-c3ccccc3)c(O)nc2cc1Cl	29462882	DNTZLSQWYWUXLZ-OAHLLOKOSA-N	427.888	5.080	5	1	IKBF	
COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(F)cc([N+](=O)[O-])c5)[nH]c4c3)o2)cc1	587159994	AYEQHGWOXREBLB-UHFFFAOYSA-N	431.383	5.003	5	1	IKBF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	587167479	NWHFNAHISUANQG-SFHVURJKSA-N	426.455	5.167	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@](C)(COc1ccc3c(c1)oc(=O)c1ccccc13)CC2=O	587493262	UJEMQLHKIHSHCV-MHZLTWQESA-N	444.483	5.407	5	1	IKBF	
CC(=O)O[C@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccc1	29318502	ODHJRSPLOFJCKF-WUFINQPMSA-N	431.491	6.166	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12	587033029	PIKCNRKATKRZIZ-UHFFFAOYSA-N	429.299	5.242	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cccc(C(=O)O)c3)cc1[N+](=O)[O-])CC2=O	587473666	YXGBCBZHJIUWAP-QHCPKHFHSA-N	447.443	5.325	5	1	IKBF	
COc1cc(Cc2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O	587647029	CYKLLEURNDVEHI-UHFFFAOYSA-N	433.420	5.265	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)N1	587754324	YBHYJSMTUOYMQC-MCMMXHMISA-N	441.300	5.787	5	1	IKBF	
CC(C)Nc1cccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c1	1911574779	OJEFBIIMRGFOKE-UHFFFAOYSA-N	436.489	5.496	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3c(F)cnc(Br)c3[nH]2)cc([N+](=O)[O-])c1	587135470	CFSSXXSDWKUFRG-UHFFFAOYSA-N	445.223	5.549	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	587577544	SNAWBUFDYLSYEL-XUZZJYLKSA-N	429.384	5.263	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587749164	XPJMRVNZBHGMMG-YBTHPKLGSA-N	431.261	5.380	5	1	IKBF	
O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)nc(NC3CCCCCC3)n2)cc1	28339970	RDBYTTGSLVLIIU-UHFFFAOYSA-N	439.564	5.793	5	1	IKBF	
O=[N+]([O-])c1ccc(OCCCCCCCCCCCCOc2ccc([N+](=O)[O-])cc2)cc1	96906513	SFZFHMCKLWEQPP-UHFFFAOYSA-N	444.528	6.862	5	1	IKBF	
O=[N+]([O-])c1cc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2cc1Cl	587081885	XQQNRKCOJOFYHE-UHFFFAOYSA-N	425.235	5.155	5	1	IKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587841822	BVQJFNZCIYTWQM-MGNBDDOMSA-N	425.323	5.232	5	1	IKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2[N+](=O)[O-])N1	962945747	GORPZUMKVGAYPS-LBTMTBQZSA-N	447.535	5.135	5	1	IKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1F	587140333	ZNRWQWXXGDQGJE-UHFFFAOYSA-N	438.562	5.712	5	1	IKBF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCc3ccccc3Br)c2c1	653702420	LDCNOYZEITZWPA-UHFFFAOYSA-N	427.729	5.847	5	1	IKBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1F	1857654379	PJMBAGIEJSKTII-UHFFFAOYSA-N	436.317	5.907	5	1	IKBF	
CN1c2ccccc2C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	95585182	HFGIRECQEHNHAO-XMMPIXPASA-N	441.512	6.119	5	1	IKBF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)c1	587050573	SFLUVOXLQXCBHO-UHFFFAOYSA-N	434.886	6.459	5	1	IKBF	
CC(C=CC=C(C)C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=CC=CC=C(C)C=CC(=O)O	2356381469	NYWCITDWPAZNBU-KAYWLYCHSA-N	426.597	5.827	5	1	IKBF	
O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1	23454671	XEBWCYPFDSHEBH-UHFFFAOYSA-N	447.466	5.350	5	1	IKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(Cl)cc(Br)c4[nH]3)c2)c1	587270764	SOVQHFPRCUQNIL-UHFFFAOYSA-N	429.661	5.616	5	1	IKBF	
CCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1	1857616455	DAVGFGMOXKZNSW-UHFFFAOYSA-N	441.513	5.634	5	1	IKBF	
C[C@@H](OC(=O)c1c(Cl)cccc1Cl)c1cccc2nc3c(C(=O)O)cccc3nc12	29465923	WVFGSENTGYUUIC-LLVKDONJSA-N	441.270	5.706	5	1	IKBF	
Cc1cc(Sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)c(Cl)cc1Cl	40393352	JINVIUCLYGIVOT-UHFFFAOYSA-N	427.187	6.288	5	1	IKBF	
Cc1c(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cccc1[N+](=O)[O-]	587260788	FLCNHMSBHREOAP-UHFFFAOYSA-N	438.281	5.788	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c1)CC2=O	587472446	QPVLAVZCDXOANE-QHCPKHFHSA-N	437.423	5.891	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1	587709480	AKPHMGYUYAUWFZ-PWJLMRLQSA-N	433.199	5.139	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1	587849251	RRJQVOAIOJUNOO-GIPWTMENSA-N	447.329	5.849	5	1	IKBF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cccc(-c4ccccc4)c3)cc1)C2	45321131	QUSUNNBULAYZHF-QHCPKHFHSA-N	427.460	5.103	5	1	IKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccc([N+](=O)[O-])cc4)cc-3oc2c1	72126887	XAMQOFQOOJZBST-VYIQYICTSA-N	438.487	6.073	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Br)c(F)cc3[nH]2)cc([N+](=O)[O-])c1	587135945	SPPJVLPFYTXAOA-UHFFFAOYSA-N	444.235	6.154	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(C(F)(F)F)ccc1[N+](=O)[O-]	587550306	UMOZNSBPWUMHRN-XLIONFOSSA-N	431.322	5.022	5	1	IKBF	
Cc1nc2ccc(Br)cc2c(Cl)c1Cc1c(C)[nH]c2cc([N+](=O)[O-])ccc12	587644362	WFJPPRZEKIPTGM-UHFFFAOYSA-N	444.716	6.248	5	1	IKBF	
Cc1ccc(-c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)o2)c([N+](=O)[O-])c1	587746088	IZWQPHHNLVGYDU-XUSGNXJCSA-N	445.288	5.688	5	1	IKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c12	587017178	HPNRDOFJHWSLOQ-UHFFFAOYSA-N	436.678	5.073	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34	587604187	VASVCDPCBLSRLH-BHBYDHKZSA-N	442.470	6.993	5	1	IKBF	
CCO[P@@](=O)(CC)Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1	169342862	NWOBGLYXMKQYMX-PMERELPUSA-N	428.385	5.424	5	1	IKBF	
Ic1cccc(/C=C/c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587184406	SCUAYOIGOASGIP-CMDGGOBGSA-N	448.267	5.434	5	1	IKBF	
CCCCc1ccc(-n2c(OCC)cc([C@@H](C)[N+](=O)[O-])c2OCC)c(Br)c1	587935413	GFQFRVGPOKZCHX-CQSZACIVSA-N	439.350	5.718	5	1	IKBF	
CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1c1[nH]c(-c3c(F)cccc3Cl)nc21	45245542	GYLCVDCVXPCNMH-UHFFFAOYSA-N	430.866	6.734	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2cc(C(F)(F)F)ccc2c2cc(C(F)(F)F)ccc12	169338889	INMDIDPVTVVAFO-IERDGZPVSA-N	441.415	6.596	5	1	IKBF	
COc1cccc(CC2CCN(CCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1	221971800	AKCDRGUDWHAJSH-UHFFFAOYSA-N	443.543	5.288	5	1	IKBF	
CC1=CCCC(C)(C)[C@]12Cc1c(c(O)cc3oc4c(=O)c5c(O)cc(O)cc5oc4c13)O2	1772582598	WFYYGXUQDPFFSI-VWLOTQADSA-N	434.444	5.249	5	1	IKBF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)C1	82135066	QNDKDGGNEADBDY-IRXDYDNUSA-N	437.544	5.057	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc([N+](=O)[O-])c1	587136734	LDDIYPANQAFMBG-UHFFFAOYSA-N	445.498	5.004	5	1	IKBF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587198584	MDVKMAHCTMIHJC-UHFFFAOYSA-N	444.498	5.185	5	1	IKBF	
Cc1c(-c2nc3cc(F)cc(Br)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980380	WTBZZNBCTHZXSH-UHFFFAOYSA-N	429.043	5.111	5	1	IKBF	
O=[N+]([O-])c1cc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2cc1[N+](=O)[O-]	587015247	IHFGHHZFONOWTE-UHFFFAOYSA-N	436.236	5.477	5	1	IKBF	
O=C(CSCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1	587112545	AKFYLXQBCSBHNM-UHFFFAOYSA-N	444.822	5.015	5	1	IKBF	
CC[C@]1(CSc2ccccc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609304	UYTDGWTYDLCRNV-NZQKXSOJSA-N	437.473	5.203	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1	587711516	KVYARXGMTZPTAE-BCTVWOGZSA-N	433.199	5.139	5	1	IKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Nc1ccc([N+](=O)[O-])cc1C	587860398	SWGFCSWGRCTUJB-UHFFFAOYSA-N	435.267	5.552	5	1	IKBF	
CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCCN)c3c2)cc1	1857646262	DFEIXAMFTBVNRL-BQYQJAHWSA-N	439.584	6.787	5	1	IKBF	
C[N+]1(CCCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1	3981923	BLRXPGTWNXGJCF-UHFFFAOYSA-N	435.031	6.380	5	1	IKBF	
CC(C)CC/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1	27642354	FPWSAMDVJSWPEH-QCWLDUFUSA-N	432.571	6.821	5	1	IKBF	
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c3ccccc3n(C)c12	28756188	NGABKONFHXSHDH-UHFFFAOYSA-N	446.532	5.003	5	1	IKBF	
CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc([N+](=O)[O-])cc1	103898818	QLAKGJCJUPBBMT-RUZDIDTESA-N	447.535	6.578	5	1	IKBF	
COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@@H](CC(C)=O)N2c2ccc(F)cc2)cc1	653795317	ZXVPKAIMWPFWKZ-RUZDIDTESA-N	432.451	5.781	5	1	IKBF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2	101152045	BPJPUWVKKKMZBI-ZBYYUNFXSA-N	444.393	5.362	5	1	IKBF	
CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-]	587337551	QBYMSIJGPDRWJG-UPVQGACJSA-N	437.423	5.113	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1)[C@@H](C2)C3=O	587449136	BKIFQOPFYRZSIV-CYFREDJKSA-N	433.485	5.552	5	1	IKBF	
Nc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587510727	ZUFDQZYPAVQGPN-VWLOTQADSA-N	448.906	5.618	5	1	IKBF	
Cc1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)c([N+](=O)[O-])c1	587578795	XNXGXPOOEVPZRE-WIOPSUGQSA-N	443.411	5.572	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587748457	UTULBZXBULLFJK-PRWKNARSSA-N	431.261	5.380	5	1	IKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2ccc(Sc3ccccc3)cc2[nH]1	587109742	MZTCICTURJSNDO-UHFFFAOYSA-N	429.423	6.232	5	1	IKBF	
COc1ccc([C@@]2(Cc3ccccc3[N+](=O)[O-])CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587514583	ZWOQJPCGMOKYLO-HHHXNRCGSA-N	443.499	5.586	5	1	IKBF	
COc1cc(-c2c(C)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c([N+](=O)[O-])cc1OC	587628797	ZSPIEQSAYRPPSZ-UHFFFAOYSA-N	448.319	6.106	5	1	IKBF	
Cc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586878566	AECCUSGNHBCKKC-UHFFFAOYSA-N	430.467	6.000	5	1	IKBF	
c1ccc2c(c1)nc(-c1cscn1)n2Cc1nc2c3cccnc3c3ncccc3c2[nH]1	587029238	KUMDPKPXGWQSRM-UHFFFAOYSA-N	433.500	5.181	5	1	IKBF	
C[C@@]1(c2cc(Cl)ccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327198	FQOMUOSRULBVMZ-IRLDBZIGSA-N	427.815	5.367	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccncc2)cc1	73198478	NQKSZCVVRJGHPS-QFIPXVFZSA-N	441.424	6.034	5	1	IKBF	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586926159	LKLKNILWVXBRNA-UHFFFAOYSA-N	428.513	5.088	5	1	IKBF	
CCOc1ccccc1[C@@](N)(c1nc2c3ccccc3c3ccccc3c2[nH]1)C(F)(F)F	587092411	MEIAMAZAURSSET-XMMPIXPASA-N	435.449	6.033	5	1	IKBF	
COc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1OCC(=O)NC(C)C	587219137	MMDCQDLPUFFDAN-UHFFFAOYSA-N	439.515	5.448	5	1	IKBF	
O=C1C[C@@]2(CCCc3c2cc2ccc4cccc5ccc3c2c45)Oc2c1ccc1c2CCCC1	587526799	SOROMWSAOCCAQE-JGCGQSQUSA-N	442.558	7.660	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccnc1-c1cccc([N+](=O)[O-])c1	587575012	HPZUPLFLPVXTGK-OFVILXPXSA-N	440.411	5.065	5	1	IKBF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1	587746499	KEIAQOJQIWTJFC-YBTHPKLGSA-N	431.261	5.380	5	1	IKBF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1F	587148918	DVHPDFJVRRYZTO-RUZDIDTESA-N	438.437	6.106	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2ccc3cccc4ccc1c2c34	587604188	VASVCDPCBLSRLH-FIBWVYCGSA-N	442.470	6.993	5	1	IKBF	
C[N+](C)(C)C[C@@H]1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21	1857610638	UNRMTOLTOFYVLP-ZDUSSCGKSA-N	446.427	5.894	5	1	IKBF	
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2	38257570	VLCYSUDIOLZSJK-UHFFFAOYSA-N	428.596	5.392	5	1	IKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2c(Cl)c(Cl)ccc2c2cc(C(F)(F)F)ccc12	169337895	QQXDSERIDGKBMY-RNODOKPDSA-N	442.308	6.884	5	1	IKBF	
O=C(c1c2ccccc2cc2ccccc12)c1c(CO)oc2cc(Br)cnc12	587275430	APOOCLDEGYYZNI-UHFFFAOYSA-N	432.273	5.620	5	1	IKBF	
O=[N+]([O-])c1ccc(SCc2ccccc2)c([C@H]2c3c(F)cccc3C[C@H]3CCCN32)c1	963099772	PRGUENMFWFIHBD-CLOONOSVSA-N	434.536	6.136	5	1	IKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c(Cl)c(Br)cnc2[nH]1	586969755	XPDJFEXSLOSOBT-UHFFFAOYSA-N	441.738	5.697	5	1	IKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Sc4ccc(F)cc4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	587429102	SJCRMNQMSAMKSN-SBUREZEXSA-N	437.448	5.382	5	1	IKBF	
Cc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1C	587038838	TWJOTBPNYCMTQR-UHFFFAOYSA-N	432.530	6.516	5	1	IKBF	
C[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344722	YBIFQEHDHRUJPS-UPVQGACJSA-N	432.407	5.195	5	1	IKBF	
C[C@@]1(CSc2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369983	SHJJDYAPUYABLV-GGAORHGYSA-N	439.464	5.349	5	1	IKBF	
O=[N+]([O-])c1ccc(NC2=C(Cl)[C@@]3(CCC2)c2c(F)cccc2C[C@H]2CCCN23)cc1	963102094	KDKCXBLLPLUASF-WZONZLPQSA-N	427.907	5.696	5	1	IKBF	
O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2nc3ccccc3c3ccccc23)CC1	1772639646	VLMKGGLFOPMNQE-UHFFFAOYSA-N	448.570	5.541	5	1	IKBF	
Clc1cccc(COc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)c1	587070389	IFZYDDIRTGOWEJ-UHFFFAOYSA-N	434.926	7.769	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337591	BNERASIBVPXWGV-NOZRDPDXSA-N	446.434	5.585	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)c1cccc3cc4ccccc4c2c13	587604115	REFOQVZWUPCBIV-IRPSRAIASA-N	444.442	5.752	5	1	IKBF	
O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3)N2C23CC4CC(CC(C4)C2)C3)cc1	6006567	RQUJZTUWAZDODQ-RGHJJJJLSA-N	437.927	5.910	5	1	IKBF	
O=C1CCN(Cc2ccccc2[N+](=O)[O-])C[C@H]1C(c1ccc(F)cc1)c1ccc(F)cc1	72106069	ZJTHSBJZWIWYJM-JOCHJYFZSA-N	436.458	5.096	5	1	IKBF	
CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccc(Br)cn12	95562410	XYCDUJXUFRPFRE-UHFFFAOYSA-N	444.376	7.281	5	1	IKBF	
CCO[P@](=O)(CC)Oc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1	169342892	YSNCEPKRXMFOER-SSEXGKCCSA-N	428.385	5.424	5	1	IKBF	
O=C(Nc1ccccc1)c1ccc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cc1	587245360	WKJKFVKZMYKCQF-UHFFFAOYSA-N	437.253	5.153	5	1	IKBF	
Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587376302	ROZLBQPLRMSKHB-DEOSSOPVSA-N	436.895	5.665	5	1	IKBF	
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccccc2F)c(Br)c1	587645896	NVAODEBNRIFONN-UHFFFAOYSA-N	441.256	6.320	5	1	IKBF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cccc([N+](=O)[O-])c3)n2)N1	587745230	GWQVEJCOASKEIE-LAJNKCICSA-N	442.288	5.182	5	1	IKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1C(=O)O	71319301	BYMBJFJNIHBIJQ-KRWDZBQOSA-N	442.792	5.323	5	1	IKBF	
CC[C@H](C)Nc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc([N+](=O)[O-])c2)n1	82136161	OSGWLMICEDWMRM-SFHVURJKSA-N	447.539	5.313	5	1	IKBF	
CCN(C)c1ncc(-c2ncc(-c3ccc(OC)cc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163986	SIZFQZQANWKQOB-UHFFFAOYSA-N	447.520	5.307	5	1	IKBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(F)(F)F)cc2[nH]1	587053849	HDKVSGXBGIZNCD-INIZCTEOSA-N	440.809	5.270	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)c2)cc1	587273279	RGCXPJGEUBPWPP-UHFFFAOYSA-N	433.773	6.603	5	1	IKBF	
COc1ccc([N+](=O)[O-])cc1-c1ccc([C@H]2NCCc3cc(-c4ccccc4)ccc32)o1	962667068	VBKXRZLAYYHUQZ-SANMLTNESA-N	426.472	5.766	5	1	IKBF	
CCC1=C(C)/C(=C(\c2ccc([N+](=O)[O-])cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C	195328811	FRDMSXYNWFVNPK-DQRAZIAOSA-N	425.288	6.308	5	1	IKBF	
O=c1oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12	222002647	KNRZCCYRCNQTBX-UHFFFAOYSA-N	441.571	6.060	5	1	IKBF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c3ccccc3cc3cccc2c13	587601365	CXYWRMFESVXTBQ-ABYGYWHVSA-N	444.442	5.752	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1	587747698	PKIGQSZQUXGIMA-DMZKTXOQSA-N	441.300	5.787	5	1	IKBF	
O=C(c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)n1nc2cc1Oc1ccc(F)cc1-2	587876151	ZWTOCDAHQUCSCQ-UHFFFAOYSA-N	431.379	4.971	5	1	IKBF	
O=C(NCCCCO)c1ccc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)s1	1911584862	RSEZXSGQRHRYLE-UHFFFAOYSA-N	449.575	6.968	5	1	IKBF	
C[C@H]1CCCC[C@@H]1Nc1ncc(-c2nc3ccccc3s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163491	AGQJWRDOXBJKHA-KXBFYZLASA-N	445.548	6.319	5	1	IKBF	
COc1cc(F)ccc1-c1cccc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587159746	WPMPTYUPQYYFGP-UHFFFAOYSA-N	432.498	7.275	5	1	IKBF	
C[C@]1(c2ccc3c(ccc4ccccc43)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356675	RAMWZFIZKOSWGO-MFMCTBQISA-N	448.493	7.112	5	1	IKBF	
O=Cc1c2ccccc2c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc12	587604163	URUKUGQWCQGGPA-GGXMVOPNSA-N	446.458	6.214	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N1	587748455	UTULBZXBULLFJK-BIBXISHDSA-N	431.261	5.380	5	1	IKBF	
COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@H](CC(C)=O)N2c2ccc(O)cc2)cc1	653795216	BGJWDDKSXXAAGM-VWLOTQADSA-N	430.460	5.348	5	1	IKBF	
COc1ccc(-c2cc(-c3ccccc3Br)nc3cnc4ccccc4c23)cc1	1772619066	CXQQRCCUHNNQFI-UHFFFAOYSA-N	441.328	6.888	5	1	IKBF	
O=c1nc(N2CCOCC2)oc2c1cc(-c1cccc3c1oc1ccccc13)c1ccccc12	1772632611	QHSGOLCXNCAOFF-UHFFFAOYSA-N	448.478	5.744	5	1	IKBF	
Clc1cc(Cl)cc(-c2nc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cs2)c1	587015329	MIDCTMLILFTZOJ-UHFFFAOYSA-N	448.338	6.757	5	1	IKBF	
CC[C@H](Oc1ccc(Br)cc1Cl)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279878	RSPIYVWUZBOPSC-HNNXBMFYSA-N	438.661	5.797	5	1	IKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c1)O2	587385717	PLNBGJRCLSMHBB-DEOSSOPVSA-N	436.439	5.084	5	1	IKBF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)N1	587749189	XVFGMHGTYSRHGP-LRTDBIEQSA-N	448.336	5.110	5	1	IKBF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c21	587031847	VXXSBCVXFBNMCD-HNNXBMFYSA-N	435.556	6.618	5	1	IKBF	
CCCc1c(O)ccc2c1O[C@H](c1c(-c3cccc([N+](=O)[O-])c3)nc3ccccn13)CC2=O	587472891	OAZTXOVCWBBPOX-NRFANRHFSA-N	443.459	5.274	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2cc(NC3CCCCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	38148312	QNQXLWIFOXAOIU-UHFFFAOYSA-N	430.417	5.728	5	3	IKBF	
O=C(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1	66101233	CGVNEHLIQQXEPD-UHFFFAOYSA-N	445.519	5.011	5	1	IKBF	
CCCCn1c(=O)c2c(OC)cccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	71316609	MCJLQQDKOZPAHG-UHFFFAOYSA-N	447.375	5.276	5	1	IKBF	
O=[N+]([O-])c1cc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1Cl	586984750	IOYSOAGXMHBALI-KRWDZBQOSA-N	435.709	5.072	5	1	IKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(F)c(Br)cc4[nH]3)cc2)cc1	587272143	OCGGDMPWWVQMJM-UHFFFAOYSA-N	428.217	5.832	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1cccc([N+](=O)[O-])c1	587576501	OVQOCMUQILXJIC-ZEQKJWHPSA-N	439.423	5.206	5	1	IKBF	
NC(=O)c1cccc2nc(-c3ccccc3N=c3c4ccccc4[nH]c4ccccc34)[nH]c12	1857745184	UGKMOLGJXMSYAK-UHFFFAOYSA-N	429.483	5.196	5	1	IKBF	
CCCCc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@@H](c1cc3ccccc3c3ccccc13)N2	95574726	IGMFTQCCCMZJMU-KYJUHHDHSA-N	448.610	7.556	5	1	IKBF	
CC(/C=C\[C@]1(O)C(C)(C)CCC[C@]1(C)O)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C(=O)O	238789285	NYWCITDWPAZNBU-JRBGVDNUSA-N	426.597	5.827	5	1	IKBF	
Nc1c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)sc2cc(Br)ccc12	587033379	YXDSXSUOQIQFSV-UHFFFAOYSA-N	444.357	7.096	5	1	IKBF	
Cc1oc(-c2nc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc3[nH]2)cc1[N+](=O)[O-]	587268981	OZFRDQUCFNTCFF-UHFFFAOYSA-N	430.342	5.311	5	1	IKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21	587752901	UMECEUIEDJYAMT-YBTHPKLGSA-N	432.293	5.166	5	1	IKBF	
COc1cc2c(-c3ccccc3)cc3c4ccc(OC)c(OC)c4c[n+](C)c3c2cc1OC	95561509	AGKKTQDUVYOZQI-UHFFFAOYSA-N	440.519	5.672	5	1	IKBF	
Cc1c(-c2nc3cc(Br)cc(F)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979736	JXFVMNIEZIVANX-UHFFFAOYSA-N	429.043	5.111	5	1	IKBF	
C[C@]1(Cc2c([N+](=O)[O-])ccc(F)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335939	RWXZVYZYQANTAY-NFBKMPQASA-N	443.377	5.078	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	587609934	FAUTTWKZAHNJGR-ZJSXRUAMSA-N	445.452	5.732	5	1	IKBF	
CC[C@@H](C)c1ccc2[nH]c(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)c(-c3ccc(C)cc3)c2c1	587643377	TVZAMDIWOWACES-QGZVFWFLSA-N	444.531	6.870	5	1	IKBF	
O=[N+]([O-])c1c[nH]c([C@]2(C(Cl)(Cl)Cl)NCCc3cc(-c4ccccc4)ccc32)c1	962672413	YBVKNTPIWLVPHN-LJQANCHMSA-N	436.726	5.349	5	1	IKBF	
COc1cc2c3c(c4ccc(OC(=O)C5CC5)cc4c2cc1OC)CN1CCCC[C@H]1C3	1772578253	GRMGWYBWUAMEMZ-KRWDZBQOSA-N	431.532	5.236	5	1	IKBF	
Cc1oc(-c2cnc(N3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1	82174396	XLTPCWDQZDPGRW-UHFFFAOYSA-N	427.464	5.282	5	1	IKBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Br)c4)cc3)[C@@H]1C2	95564869	GXFDSOBSDFMOEI-UPVQGACJSA-N	425.434	6.685	5	1	IKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337772	NZZKKFQUDUMUCW-IERDGZPVSA-N	441.415	6.596	5	1	IKBF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587068542	AWRLIMZZJXNHDO-PVLSTCQYSA-N	436.726	6.797	5	1	IKBF	
O=c1c2ccc(Nc3ccc(OC(F)(F)F)cc3)cc2[nH]c2cc(Cl)cc(Cl)c12	1911579837	DIHDJQLVEPUGST-UHFFFAOYSA-N	439.220	6.630	5	1	IKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN(Cc1ccccc1)CC3	95560032	FUKVADLKNXJUSB-UHFFFAOYSA-N	443.543	5.586	5	1	IKBF	
Clc1cnn2c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc(-c3ccccc3)nc12	587080903	HDYWPPZLEYOVCA-UHFFFAOYSA-N	445.913	6.899	5	1	IKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12	587132061	IISVAZBHJUMYLE-RJRFIUFISA-N	434.118	5.100	5	1	IKBF	
COc1cccc(-c2cc(Cc3ccc(Cl)cc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587359464	YSVCCYAEGOKPJK-UHFFFAOYSA-N	444.874	6.809	5	1	IKBF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc(C)cc1[N+](=O)[O-]	587391681	XDCMFMRXBLZLQL-XMMPIXPASA-N	448.475	5.088	5	1	IKBF	
COC(=O)c1cccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1	1857773877	TXQPKTFDOFBYBG-JOCHJYFZSA-N	448.500	5.152	5	1	IKBF	
CCCC[C@@H](CC)CNC(=O)[C@@H]1CCCN1c1nc(-c2cccc([N+](=O)[O-])c2)cs1	82193576	VLWUCGVDDXRWEV-UZLBHIALSA-N	430.574	5.020	5	1	IKBF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1	587241832	KZJDHUQNUPCUCX-UHFFFAOYSA-N	431.290	5.275	5	1	IKBF	
COc1c([N+](=O)[O-])cc(C)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332956	GYKSUPYAHVNPPP-XUZZJYLKSA-N	437.423	5.031	5	1	IKBF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(ccc4ccccc43)c2)N1	587814894	JCPZFGVGPMYAMI-BZQUYTCOSA-N	434.352	6.692	5	1	IKBF	
CCCc1cc(=O)oc2c3c(c4c(c12)O[C@@H](c1ccccc1[N+](=O)[O-])C=C4)O[C@H](C)CC3=O	29133025	NAMSTCATXGNCBK-BFUOFWGJSA-N	447.443	5.154	5	1	IKBF	
C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2	101152009	AIECXAGTKDCJRA-WOJBJXKFSA-N	444.393	5.362	5	1	IKBF	
O=[N+]([O-])c1cc(-c2nc3cc(Cl)cnc3[nH]2)ccc1Sc1nc2ccccc2s1	587036092	ZUZNWUARLRBTPX-UHFFFAOYSA-N	439.909	5.947	5	1	IKBF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587195406	GSPPUZWERUQUAT-UHFFFAOYSA-N	437.543	7.216	5	1	IKBF	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1)[C@@H](C2)C3=O	587449184	BKIFQOPFYRZSIV-YADARESESA-N	433.485	5.552	5	1	IKBF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ncccc2[N+](=O)[O-])cc1	587577599	SZYPTGNTVRHDOR-PXDATVDWSA-N	440.411	5.065	5	1	IKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)cc([N+](=O)[O-])c1	587136871	OXXONBXQQITWKQ-UHFFFAOYSA-N	439.446	7.045	5	1	IKBF	
CC1(C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21	587341012	IOFXFAKAKXAICQ-RCZVLFRGSA-N	433.435	5.375	5	1	IKBF	
O=C(O)[C@@H](c1cccc(Cl)c1)c1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12	587644884	PUMXLLLFUPVNIJ-SFHVURJKSA-N	441.270	6.266	5	1	IKBF