smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)c3sc(=O)[nH]c3S[C@H]12	238901101	KVEXQSMVCLEQPB-UDCPEAKDSA-N	628.084	4.135	5	50	KIBA	
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H](CO)OC(=O)c3ccccc3)c2cc1C	253623611	BDBORWYMDBTTFI-XAGDYJCDSA-N	688.693	4.283	5	50	KIBA	biogenic
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)cc1	100838680	YAISMFVZHAKXGC-GVMLUORFSA-N	559.600	4.364	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccccc1	2188487	HBMRHWPAOVJWLV-LWUPDDLQSA-N	529.574	4.275	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100533202	IUGGZLCIBUWWON-PKYOQBLNSA-N	615.664	4.303	5	50	KIBA	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1	136059242	BJUJRUBMXKWMAE-CCDWMCETSA-N	519.510	4.062	5	50	KIBA	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	59844813	TVIMLHMICJWWTI-UHFFFAOYSA-N	559.044	4.109	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2918456	AYONHOXCGOQQNW-YNMQQHPQSA-N	585.638	4.294	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2911926	UXDUCLUFRFIANA-NFYDWNOTSA-N	573.583	4.004	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2915435	BWPVLWYVZBAJOU-RISWYLRJSA-N	559.600	4.284	5	50	KIBA	
CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC	227245847	FEIXJYOIIGFHJV-ISJGIBHGSA-N	503.511	4.443	5	50	KIBA	
COc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])CC2)cc1	9892491	PGFNJMDGWHMVTB-UHFFFAOYSA-N	518.614	4.264	5	50	KIBA	
COc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4CCN3[C@H]2c2cccc([N+](=O)[O-])c2)c2cccnc12	245238268	IDGBAVGWJSRDPC-YIXXDRMTSA-N	516.579	4.454	5	50	KIBA	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1	59586925	IHQPMUOANPSXKQ-UHFFFAOYSA-N	529.018	4.101	5	50	KIBA	
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	59603543	FBQGEMQYOHGDCM-UHFFFAOYSA-N	546.536	4.269	5	50	KIBA	
O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)Nc2ccc3c(c2)OCO3)CC1	2853594	SYZVDLDQOMIKSI-UHFFFAOYSA-N	504.977	4.346	5	50	KIBA	
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1	245247526	UUJWSXITQVVYAS-FKCDAAJZSA-N	563.563	4.461	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	103593216	LSHVXUIQMXEPKS-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2997390	ZLAFFWHMZKTOCM-UTWPHBJQSA-N	594.001	4.349	5	50	KIBA	
CSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccc(Br)cc1-2	2840256	HWSHNKXLAFPMRY-IBGZPJMESA-N	532.332	4.104	5	50	KIBA	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]1[C@@H]([N+](=O)[O-])[C@]2(C)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1	150425760	IOWZIWCZZUWJRV-FVBPHYPHSA-N	783.783	4.414	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccs1	100842403	SHMPKSNSVRWDEB-WVWKGNOCSA-N	521.576	4.028	5	50	KIBA	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc(OC)c(OC)c3OC)C2=O)cc1	227083490	PYWWPPKIHWRSDQ-JCYRPKCISA-N	549.536	4.070	5	50	KIBA	
COc1cc(C(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)cc(OC)c1OC	2865703	UGUVYEGFGCMWEU-UHFFFAOYSA-N	553.549	4.167	5	50	KIBA	
CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12	251997526	LHMBYHDQQLQZIV-XSLCZBKOSA-N	522.561	4.172	5	50	KIBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	227237425	JDEKMCAUEFMCIR-YTFSRNRJSA-N	554.353	4.426	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	239425932	VMJGQSUZMCXSPP-YPKJATJDSA-N	540.359	4.195	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccccc1	2987321	RRWBFSXSEVPFBC-GJFKPFFXSA-N	529.574	4.275	5	50	KIBA	
COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C	229967739	XUBDRKSUSLFYIY-PWRODBHTSA-N	507.524	4.111	5	50	KIBA	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(C)(=O)=O	2845333	MFXWFVVGIMMZFV-UHFFFAOYSA-N	587.463	4.416	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2911444	GENMGTMLMVZTED-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12	824389867	OBJFXJAGLMVOCO-VFUZGOGPSA-N	603.764	4.051	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	239425931	VMJGQSUZMCXSPP-JYKFVMEGSA-N	540.359	4.195	5	50	KIBA	
Cc1c(C(c2cccc([N+](=O)[O-])c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	4552035	FSPITGVCHFXXAK-UHFFFAOYSA-N	509.566	4.371	5	50	KIBA	
COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1	25540600	VUPWXEULNIXTOB-INIZCTEOSA-N	507.783	4.025	5	50	KIBA	
COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4OC)CC3)ccc2[N+](=O)[O-])cc1OC	8816323	XCLJMZPIMGHSRQ-UHFFFAOYSA-N	520.586	4.238	5	50	KIBA	
COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	9892028	CWMZAUJIPJAENS-UHFFFAOYSA-N	501.495	4.466	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	1139855	GLWQZIMYHDBENN-UHFFFAOYSA-N	520.361	4.200	5	50	KIBA	
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1	59587244	GEHXDOGKXFHHNI-UHFFFAOYSA-N	554.003	4.278	5	50	KIBA	
CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	9262283	WBAIYQYYEDLXAD-JOCHJYFZSA-N	526.619	4.381	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	101919855	PHSATQPXLAMJTM-BMHXQBNDSA-N	516.337	4.173	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	150579959	MCFPFDWGAYKASJ-PQNXSAFSSA-N	679.711	4.493	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2992505	GDEUQCDSFAHFIJ-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1	245245189	BJUJRUBMXKWMAE-DSNGMDLFSA-N	519.510	4.062	5	50	KIBA	
O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CCNc1ccc([N+](=O)[O-])cn1)Nc1ccc(Cl)cc1	97969695	ZWMOMANSTRUWBS-FQEVSTJZSA-N	524.990	4.086	5	50	KIBA	
CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCNC(=O)c3ccccc3O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	150508657	IRALVMKJCPABNB-WJOKGBTCSA-N	658.664	4.089	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2918612	CQNLDCLOAODCQU-NFYDWNOTSA-N	573.583	4.004	5	50	KIBA	
Cn1c(CCCCCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)nc2ccccc21	888105655	ORGURDQIIVWFAM-VSHDWRPRSA-N	580.689	4.337	5	50	KIBA	
O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn2c1sc1c(C(=O)NC3CCN(Cc4ccccc4)CC3)nnn1c1ccccc12	150343872	QGBFBSRWGGIGFZ-UHFFFAOYSA-N	674.835	4.338	5	50	KIBA	
O=C(c1c(Cn2cc(-c3cccc(NCc4ccco4)c3)nn2)nn2c1CCC2)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1	2325835781	UQXDAKKKQBVVQT-UHFFFAOYSA-N	647.700	4.478	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	150398855	LINPHSMWTSWCMQ-QYIOYSLNSA-N	665.684	4.103	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	6227715	UAFLLMOTBFENPH-WLPTYJMBSA-N	594.001	4.349	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1	239402820	REYWYFHZTPORJK-BMHXQBNDSA-N	514.460	4.085	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2997250	NIPAKBZNERTVOE-NFYDWNOTSA-N	573.583	4.004	5	50	KIBA	
O=C(c1ccccc1I)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1	12858612	MKXIJGSFYFEXKT-UHFFFAOYSA-N	520.371	4.152	5	50	KIBA	
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1	9721051	NPZHVEBXTWDUTC-UHFFFAOYSA-N	500.584	4.283	5	50	KIBA	
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1-c1cc2ccccc2oc1=O	16215025	NJLVRCGQGBGKRG-UHFFFAOYSA-N	501.495	4.466	5	50	KIBA	
COc1ccc(Cl)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	59844825	FGYUJXOHMIYHLJ-UHFFFAOYSA-N	530.002	4.345	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	103598974	UWDSRUBAXHRKDZ-GRXWAMFVSA-N	587.610	4.312	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccccc1OC	102261779	TXJJIUDRTMIKSA-GVMLUORFSA-N	559.600	4.284	5	50	KIBA	
CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1	245246870	PYWWPPKIHWRSDQ-MVERNJQCSA-N	549.536	4.070	5	50	KIBA	
COc1ccc([C@H]2C[C@@H](CNC(=O)C3CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)ON2C)cc1	221576470	GEOKJAUUTGCLSD-VQTJNVASSA-N	567.521	4.240	5	50	KIBA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1	1213755	KLSCXWKVASFPCE-HXUWFJFHSA-N	500.602	4.361	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	100683733	UAMXFBDOELMKDV-GOSISDBHSA-N	535.837	4.344	5	50	KIBA	
Cc1nn(-c2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	9233731	XHYIPKVYFFKCQO-UHFFFAOYSA-N	503.946	4.218	5	50	KIBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1	225494720	UEAWQYWSUIMMPT-QHCPKHFHSA-N	532.575	4.036	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	150401203	BOJQBWIOQKYYMK-FJNIOPPGSA-N	645.690	4.311	5	50	KIBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc2c(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cccc12	3142771	AIPJNXMCDNKUTB-UHFFFAOYSA-N	508.402	4.257	5	50	KIBA	
O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1	245327272	NVNKPUXJRAPYLI-ZONZVBGPSA-N	571.567	4.414	5	50	KIBA	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1	33358298	RLMBBGXUTINXID-UHFFFAOYSA-N	576.606	4.062	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccs1	6489195	XMZIANNLTFHYTK-RQLGBQGVSA-N	535.603	4.336	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2912981	UMBHUMRIXJQVKE-VPVLBGOXSA-N	594.001	4.349	5	50	KIBA	
O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	9906308	REEHATXVNLZHMO-UHFFFAOYSA-N	504.012	4.202	5	50	KIBA	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	100548263	RRRZGRPHJZRUET-JWGURIENSA-N	549.590	4.262	5	50	KIBA	
Cc1ccc(S(=O)(=O)N2/C(=C\COc3ccc([N+](=O)[O-])cc3)[C@@H](N3CCOCC3)c3ccccc32)cc1	100561760	PKWYWYBZHCRQDA-TZOWMPLFSA-N	521.595	4.448	5	50	KIBA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1	1213750	KLSCXWKVASFPCE-FQEVSTJZSA-N	500.602	4.361	5	50	KIBA	
Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl	239329002	KATZZRAZNNDONA-WVZRZZCNSA-N	508.962	4.418	5	50	KIBA	
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	21992079	QZVNQOLPLYWLHQ-JYFHCDHNSA-N	505.571	4.210	5	50	KIBA	in-vitro
COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)sc(C)c1C	238923890	QAVGYZMLNOINKU-NJDAHSKKSA-N	507.524	4.111	5	50	KIBA	
Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1	3627016	DNWQQEPLGRYLOE-CFRMEGHHSA-N	512.522	4.243	5	50	KIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1OC(=O)c2ccccc21	104195119	CQWFMTQWEVGWJX-SIKLNZKXSA-N	523.841	4.075	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1cccs1	6227487	DEXVMLZZFHVHNJ-RQLGBQGVSA-N	535.603	4.336	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100534404	VPPKPJAUNSTFJR-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br	225161020	RJTYUCOHLBWUEK-YPAWHYETSA-N	569.324	4.325	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	2877506	SGBHOTSJFQZEJK-UHFFFAOYSA-N	535.962	4.108	5	50	KIBA	
CCOc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c([N+](=O)[O-])c1	8721301	XIBHDRVPGVWKBG-UHFFFAOYSA-N	504.366	4.128	5	50	KIBA	
Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[N+](=O)[O-])CC2)cc1	9892485	CVXBTMFGQWAFRN-UHFFFAOYSA-N	502.615	4.420	5	50	KIBA	
CCOc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1	229940319	IWQXEEHDZDOYMZ-PPJWLVRDSA-N	549.536	4.070	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccs1	6227737	WXEMIGUPTDESFJ-RQLGBQGVSA-N	551.602	4.037	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	101144406	PHSATQPXLAMJTM-MFRYECHYSA-N	516.337	4.173	5	50	KIBA	
C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]12	18244946	UVEZOLWJGBQGNB-XMLVGPMBSA-N	516.337	4.339	5	50	KIBA	
O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	227025627	SOCZUBKHWHVTLQ-GMQQYTKMSA-N	571.567	4.414	5	50	KIBA	
Cn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1	59749638	MGYUMVLHFRZUEK-UHFFFAOYSA-N	528.638	4.416	5	50	KIBA	
NC(=O)c1c(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2	4177643	SBGNIBXDNXVWKB-QGZVFWFLSA-N	550.877	4.047	5	50	KIBA	
O=C(N[C@H](CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21	104841015	HBHWAVNNODKLBE-JOCHJYFZSA-N	506.471	4.297	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1cccs1	6227554	QVPPNOPYVDAOSS-FJWZAKCXSA-N	551.602	4.037	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl	3137463	GHJMTQCBNKHFMC-QGZVFWFLSA-N	537.809	4.033	5	50	KIBA	
Cc1ccc(C)c(N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3C(=O)Nc3ccccc3F)CC2)c1	55526915	YJNWHGZZPQTKHS-UHFFFAOYSA-N	505.550	4.364	5	50	KIBA	aggregator
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2=O)=N[C@H]1c1ccc(OC)cc1	2903756	BMTUEESQODOMJS-GJFKPFFXSA-N	545.573	4.084	5	50	KIBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NC[C@@H]1CCCO1	9008143	BWJBCNWMTCLIHD-INIZCTEOSA-N	515.419	4.003	5	50	KIBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1	97969688	DYICMPAIOITQJM-HSZRJFAPSA-N	532.575	4.036	5	50	KIBA	
COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1[N+](=O)[O-]	1062934	UCZJTPRXIWTSRI-XMMPIXPASA-N	511.328	4.373	5	50	KIBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)cc1OC	16227541	OXNMRWFHGPIKLM-UHFFFAOYSA-N	505.936	4.099	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	150579963	MCFPFDWGAYKASJ-DJPQNNMESA-N	679.711	4.493	5	50	KIBA	
CCOC(=O)c1sc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(C(=O)OC)c1C	8454527	QBKLXQKWXKFRSU-UHFFFAOYSA-N	516.576	4.302	5	50	KIBA	
O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccccc1	227018664	NVNKPUXJRAPYLI-GMQQYTKMSA-N	571.567	4.414	5	50	KIBA	
Cc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	36059972	NOPZQCPXWHJBOH-UHFFFAOYSA-N	525.565	4.076	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	100712243	NLMASEVYVASCCN-RQLGBQGVSA-N	535.965	4.230	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	239235794	WSKQVVGNMZFBIX-IVORCOPGSA-N	540.359	4.195	5	50	KIBA	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2Cl)CC1	59645978	CFBJABVFIDZPQA-UHFFFAOYSA-N	534.038	4.222	5	50	KIBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC	227085899	UFSNNNOBEIVFME-YZUZCNPQSA-N	539.928	4.325	5	50	KIBA	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC	247943529	YAFODCKYICSUMH-POTDNYQPSA-N	525.517	4.010	5	50	KIBA	
CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NS(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])ccc1Cl	2325843563	ISTBDNRJZHPUPN-UHFFFAOYSA-N	606.835	4.094	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	2918452	AYONHOXCGOQQNW-ASZNLBCTSA-N	585.638	4.294	5	50	KIBA	
COC(=O)[C@H](Cc1cc(Br)cc(Br)c1)NS(=O)(=O)c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1	2325833341	GOXGMMZGOJHLIE-INIZCTEOSA-N	617.228	4.244	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2914785	QSLRNHHASQLJEE-DQARITGZSA-N	599.621	4.014	5	50	KIBA	
COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@@H](c3ccc(C)cc3)C2)cc1	225634781	YSHCGSODMYOYND-MUUNZHRXSA-N	513.598	4.412	5	50	KIBA	
CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c12)OC(C)(C)CC3	886024586	JYVSTBJECRWNBJ-AZUAARDMSA-N	577.634	4.334	5	50	KIBA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(I)cc1	59778376	QKJLVFWPBHDUKV-UHFFFAOYSA-N	537.335	4.033	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2909798	LPIKDROABGOSRU-UTWPHBJQSA-N	594.001	4.349	5	50	KIBA	
O=C(CC(=O)Nc1ccc2c(n1)Cc1cc([N+](=O)[O-])ccc1-2)Nc1ccc2c(n1)Cc1cc([N+](=O)[O-])ccc1-2	3001676	ZZASORUQBXWKDU-UHFFFAOYSA-N	522.477	4.403	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12	100186607	REJJGJJKPKUYSQ-VUUXHMSQSA-N	517.335	4.497	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c([N+](=O)[O-])c1	101132275	JRYVYQSNTMJJDW-HOTGVXAUSA-N	504.465	4.453	5	50	KIBA	
COc1ccc(NC(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1OC	2851257	RRBPLUXYYBYGGD-UHFFFAOYSA-N	504.952	4.470	5	50	KIBA	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)c2cccc([N+](=O)[O-])c2)cc1	2845199	OTWAPJFTZOXKMT-UHFFFAOYSA-N	548.577	4.260	5	50	KIBA	
CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	227017879	OBCHPPWWIMNPNJ-QZNHQXDQSA-N	599.350	4.421	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	250046438	CJTMFCZMQHWFBW-OPZHZCDLSA-N	540.359	4.195	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	150399081	MCFPFDWGAYKASJ-NXYYLBPMSA-N	679.711	4.493	5	50	KIBA	
CC(C)C[C@H](NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1	2049286272	YADKQINMTPWLBG-QHCPKHFHSA-N	505.527	4.233	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	2964748	JDXJCKVDHNAPSC-UHFFFAOYSA-N	539.488	4.465	5	50	KIBA	
COc1ccc(Cl)cc1N(CC(=O)NCCCC(C)(C)C1OCCO1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	33353498	FSTNUACBQOHKMH-UHFFFAOYSA-N	570.064	4.056	5	50	KIBA	
Cc1c(C(c2cc([N+](=O)[O-])ccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	36026163	JUUAEULATYUHMZ-UHFFFAOYSA-N	525.565	4.076	5	50	KIBA	biogenic
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br	227084001	RJTYUCOHLBWUEK-BHDDXSALSA-N	569.324	4.325	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	150399096	CZRMGJQRFICAOG-VKSQQWFDSA-N	695.710	4.112	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	150408182	RYRONNHFTRUMSH-FCVOFCDTSA-N	629.647	4.023	5	50	KIBA	
CCC(=O)Nc1ccccc1Nc1cc(N(CCOC(C)=O)CCOC(C)=O)c([N+](=O)[O-])cc1Cl	96328719	QCDWDMMNVXXLSR-UHFFFAOYSA-N	506.943	4.273	5	50	KIBA	
O=C(CNC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)NCc1cn(-c2ccc(Br)cc2F)nn1	2325830652	NTRXZRDXBCPNQJ-UHFFFAOYSA-N	603.405	4.414	5	50	KIBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccc(Cl)cc2)cc1	1139884	UPFCTPSVVZVVPU-UHFFFAOYSA-N	505.936	4.099	5	50	KIBA	
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=CN12	230098486	JNIHNHHTMVBUCU-LJWNLINESA-N	564.554	4.236	5	50	KIBA	
COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)sc2c1CCCC2	245238180	FIYGEGLBLLMZJD-XPWALMASSA-N	533.562	4.373	5	50	KIBA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1	9891892	GCFCWYKJLDMTEF-UHFFFAOYSA-N	506.578	4.251	5	50	KIBA	
COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1OC	8666957	FXPLKDJYULQDEO-UHFFFAOYSA-N	508.550	4.368	5	50	KIBA	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	29747449	MQGBKASKYRWTKV-UHFFFAOYSA-N	576.606	4.062	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c([N+](=O)[O-])c1	101142040	WYRCGAGVKQIRBR-HOTGVXAUSA-N	502.449	4.229	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1cccc([N+](=O)[O-])c1	239425930	VMJGQSUZMCXSPP-JKUBGBAOSA-N	540.359	4.195	5	50	KIBA	
C[C@@H](c1cccc2cnccc12)n1cc(CN2CCC[C@H](NC(=O)c3ccc(-n4nnc5ccccc54)c([N+](=O)[O-])c3)C2)nn1	2325835289	INQCVMUMDMSWGF-URXFXBBRSA-N	602.659	4.472	5	50	KIBA	
COc1cc2ccc3c(CCN(C)C(=O)c4ccc(C)n(C)c4=O)cc(OC)c(OC)c3c2cc1OC	263585193	GDOUJOZQDMLSRM-UHFFFAOYSA-N	504.583	4.349	5	50	KIBA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C)cc1	2914297	ZLRHEJQQEQAFBT-RISWYLRJSA-N	559.600	4.284	5	50	KIBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	229872757	FVMDOKZVFGOTOU-CAOCKLPOSA-N	602.405	4.028	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccccc1	2987323	RRWBFSXSEVPFBC-LWUPDDLQSA-N	529.574	4.275	5	50	KIBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392146	AITZCUOISIIXQM-WDYNHAJCSA-N	670.635	4.022	5	50	KIBA	
O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1	2821256	YNIZYJUJILYEQT-WJDWOHSUSA-N	500.261	4.058	5	50	KIBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F	2859088	RKNRRPADWOBFLC-UHFFFAOYSA-N	508.325	4.330	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1	18244949	BMQHKZUCCHNDOQ-IRXDYDNUSA-N	504.326	4.317	5	50	KIBA	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	239025582	BUZKHMBVYWCUFL-YXVKNGOVSA-N	566.522	4.165	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	8455244	IRHPQUDXOPUWSS-JGTYQCAFSA-N	565.991	4.142	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1	101128429	VHMHSIFSBGAIMK-WPUHHHFCSA-N	583.651	4.231	5	50	KIBA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1	101140639	ZOPULRBHQREEAY-MFRYECHYSA-N	514.460	4.085	5	50	KIBA	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	59775433	YFFHEQCFQVRTFM-UHFFFAOYSA-N	529.018	4.101	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2997221	LDVVWYMINSCLIF-RISWYLRJSA-N	559.600	4.284	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	100745906	ZTAIGKGQQOUNPU-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccs1	103603529	RQDPXBCMMIGFFV-WVWKGNOCSA-N	521.576	4.028	5	50	KIBA	
CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1	229900597	UUJWSXITQVVYAS-CLCZQPDDSA-N	563.563	4.461	5	50	KIBA	
COc1ccc(CCNC(=O)CSc2nnc(Cc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1OC	59587166	SWEQQDCDLJPNLZ-UHFFFAOYSA-N	533.610	4.235	5	50	KIBA	
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21	100721357	WVZLFXMXNBWPRY-DENIHFKCSA-N	519.466	4.262	5	50	KIBA	
COc1cccc(C(=O)N[C@@H](NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)C(Cl)(Cl)Cl)c1	3051632	JIGWJIYMRDMPSE-INIZCTEOSA-N	507.783	4.025	5	50	KIBA	
CS(=O)(=O)c1ccc(N2CCN(C(=O)c3c(Cn4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)nn4c3CCC4)CC2)c([N+](=O)[O-])c1	2325831806	QIYAADDUFAJKRM-UHFFFAOYSA-N	705.801	4.413	5	50	KIBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	226726322	FVMDOKZVFGOTOU-GPXOXTDOSA-N	602.405	4.028	5	50	KIBA	
CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)c(OC)c4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1	229988961	IKQUMOKDPCFEJQ-ISJGIBHGSA-N	519.510	4.149	5	50	KIBA	
Cc1nn(-c2cc(N3CCN(C(=O)c4cccc(OC(C)C)c4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	9892479	OTTIRILMUVFDMV-UHFFFAOYSA-N	527.581	4.352	5	50	KIBA	
Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c([N+](=O)[O-])c2)cc1Cl	101210697	KATZZRAZNNDONA-ZMMDUFCOSA-N	508.962	4.418	5	50	KIBA	
Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	8435378	ANDAUUPUJPYWPF-ULJHMMPZSA-N	511.538	4.111	5	50	KIBA	
CCOCC[N+]1(CCOCc2ccccc2)CC[N+](CCOCC)(CCOCc2ccccc2)CC1	16688008	JLJHVMHOFOIYIO-UHFFFAOYSA-N	500.724	4.140	5	50	KIBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	27469117	XGYBVJCITQZDHA-INIZCTEOSA-N	507.783	4.025	5	50	KIBA	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)c3sc(=O)[nH]c3S[C@@H]12	238901098	KVEXQSMVCLEQPB-ITJBBIHTSA-N	628.084	4.135	5	50	KIBA	
O=C(NCCn1ccc2c(Br)cccc21)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2325845378	GAZMUVSIKGOGOW-VWLOTQADSA-N	610.490	4.499	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccs1	6227733	WXEMIGUPTDESFJ-FJWZAKCXSA-N	551.602	4.037	5	50	KIBA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)cc1	100838715	XAZRAVIPUKNFHX-KMBIYUNPSA-N	559.600	4.364	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1	2920369	FNIPDFKKTFVXEF-LWUPDDLQSA-N	529.574	4.275	5	50	KIBA	
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21	100721362	WVZLFXMXNBWPRY-KNQAVFIVSA-N	519.466	4.262	5	50	KIBA	
O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1	15768464	BMRFLQJGTSGPNQ-UDWIEESQSA-N	510.300	4.465	5	50	KIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@H]1OC(=O)c2ccccc21	104195133	CQWFMTQWEVGWJX-KNQAVFIVSA-N	523.841	4.075	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2914537	MPNZOIDPTGVNBF-DQARITGZSA-N	599.621	4.014	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	25762985	CGGKPIQOVLHVIZ-QGZVFWFLSA-N	505.811	4.335	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2918606	CQNLDCLOAODCQU-ZFWDJNJRSA-N	573.583	4.004	5	50	KIBA	
COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCn2ccnc2)cc1	5357816	XRTQJWNBLILLKT-JJIBRWJFSA-N	515.526	4.037	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8454041	OPCJDXIGWJTKLE-VPHSIRQSSA-N	615.664	4.303	5	50	KIBA	
CCc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])N(c4ccccc4)O[C@H]3C2=O)cc1	229930380	FQNHOCGMAWGFMS-ISJGIBHGSA-N	503.511	4.226	5	50	KIBA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Br)cc1	230072098	MBMNHMNTGOJCPM-ICDZXHCJSA-N	602.405	4.028	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccs1	103603533	RQDPXBCMMIGFFV-IMEWXKHHSA-N	521.576	4.028	5	50	KIBA	
O=C(NN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O	33354109	ZWOXGPHYVVZOTH-UHFFFAOYSA-N	564.535	4.488	5	50	KIBA	
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	100014880	QZVNQOLPLYWLHQ-ZEQKJWHPSA-N	505.571	4.210	5	50	KIBA	world
C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]21	244852586	UVEZOLWJGBQGNB-MPKWNAGQSA-N	516.337	4.339	5	50	KIBA	
COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1OC	836983	NMCVFGSDEIITBW-MRXNPFEDSA-N	507.783	4.025	5	50	KIBA	
COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)Nc2cccc(C(C)=O)c2)cc1	1212692	DRSMPKSBQHFGTC-XKZIYDEJSA-N	519.510	4.233	5	50	KIBA	
COc1cc(C(=O)N[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc(OC)c1OC	2952164	YIKUMAHRRHOLDQ-KRWDZBQOSA-N	537.809	4.033	5	50	KIBA	
COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1	25540604	VUPWXEULNIXTOB-MRXNPFEDSA-N	507.783	4.025	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2992333	YOCNBPGVSRSGRT-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@@H](c3cccc(F)c3)C2)cc1	225781183	JUDVCLKCAZLKQL-HHHXNRCGSA-N	517.561	4.242	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1	25762687	DXJWENLEJXTEDF-QGZVFWFLSA-N	505.811	4.335	5	50	KIBA	
CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(=O)OCC	169683765	FNKCUPHECPTCHT-UHFFFAOYSA-N	646.503	4.239	5	50	KIBA	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	217976967	PMOFEUADORFXTM-KCZVDYSFSA-N	585.323	4.031	5	50	KIBA	
Cc1c(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	100391097	ZTALHSZJSAIOBX-UHFFFAOYSA-N	512.343	4.066	5	50	KIBA	
O=C(OCc1cc(Cl)cc(Cl)c1[N+](=O)[O-])c1cnc2c(c1)c(O)nc(=O)n2Cc1ccccc1	1875345234	WVAVULAESCVHFE-UHFFFAOYSA-N	501.282	4.117	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2992236	UWDSRUBAXHRKDZ-QHZSLAKNSA-N	587.610	4.312	5	50	KIBA	
COC(=O)c1sc2ncn3nc(-c4cccc(Cn5cc(Br)c([N+](=O)[O-])n5)c4)nc3c2c1C	2799524	WSAUPEISCQNHBD-UHFFFAOYSA-N	528.348	4.017	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1cccs1	6227592	QVPPNOPYVDAOSS-RQLGBQGVSA-N	551.602	4.037	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1ccc(C)cc1	2860246	HAYKNEHRYLYMMZ-RISWYLRJSA-N	559.600	4.284	5	50	KIBA	
CC1(C)[C@@H](C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)CC[C@]1(C)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	8457007	HZKQMCMICFFFNB-FQRUVTKNSA-N	526.498	4.098	5	50	KIBA	
CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(OC)c(OC)c3OC)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C1=O	229899025	ZYJAUJFJYYVXMJ-PPJWLVRDSA-N	549.536	4.070	5	50	KIBA	
COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCCc2c[nH]c3ccccc23)cc1OC	12561407	UCBPMRKGZBYFNY-IWIPYMOSSA-N	514.538	4.223	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100746227	LDVVWYMINSCLIF-LMSRTUJASA-N	559.600	4.284	5	50	KIBA	
O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br	2955571	VKZVHHUYWDSWJR-DEDYPNTBSA-N	510.300	4.465	5	50	KIBA	
COc1ccc(Br)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1	16226765	BEYKBZPOMZDWBD-UHFFFAOYSA-N	503.397	4.319	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccccc1	2188485	HBMRHWPAOVJWLV-GJFKPFFXSA-N	529.574	4.275	5	50	KIBA	
O=C(c1c(Cn2cc(COc3ccccc3[N+](=O)[O-])nn2)nn2c1CCC2)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1	2325844085	YLESSSZPDUFOLG-UHFFFAOYSA-N	658.723	4.317	5	50	KIBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392145	AITZCUOISIIXQM-VMPREFPWSA-N	670.635	4.022	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	2273918	KASOZKVYYWTXON-GJFKPFFXSA-N	529.574	4.275	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2992335	YOCNBPGVSRSGRT-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	150650264	LINPHSMWTSWCMQ-CCORILLZSA-N	665.684	4.103	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1OC	6489084	ICPIYRMCJBRKEB-GVMLUORFSA-N	559.600	4.284	5	50	KIBA	
COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C	229967802	QAVGYZMLNOINKU-PWRODBHTSA-N	507.524	4.111	5	50	KIBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccc(Cl)cc2)cc1OC	2880878	INFPDXZHSHUGCO-UHFFFAOYSA-N	519.963	4.408	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	2858377	YCHZRPFPMFIRSO-UHFFFAOYSA-N	517.585	4.168	5	50	KIBA	
C[C@@H](Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43)c1ccccc1[N+](=O)[O-]	98052532	VYRPRLSXIOBNNE-GFCCVEGCSA-N	607.596	4.372	5	50	KIBA	in-vitro
CC1(C)C[C@H]2C[C@@](C)(C1)[C@@H]1N2c2ccc([N+](=O)[O-])cc2C[C@]12C(=O)NC(=O)N(Cc1ccccc1)C2=O	245326423	JWRZZLCHFOAEFJ-PJXYBYSVSA-N	502.571	4.190	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2911921	UXDUCLUFRFIANA-ZFWDJNJRSA-N	573.583	4.004	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc([N+](=O)[O-])cc1	250046423	CJTMFCZMQHWFBW-BJFYZAGBSA-N	540.359	4.195	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1cccs1	100087926	YDTOBVQEHRXLGD-IMEWXKHHSA-N	521.576	4.028	5	50	KIBA	
COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)c2ccccc12	1313360	LUSGXUFJYLWYMW-UHFFFAOYSA-N	515.526	4.068	5	50	KIBA	
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CC[C@H](C(C)(C)C)C3	2779155	YKAMZHQVELFHKO-AWEZNQCLSA-N	510.576	4.047	5	50	KIBA	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC	247943536	YAFODCKYICSUMH-XPGKHFPBSA-N	525.517	4.010	5	50	KIBA	
CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	9262319	DQOBYSUPCZVPRA-NRFANRHFSA-N	512.592	4.073	5	50	KIBA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NCCc1ccccc1	59738478	TXTCXWZORMHJPL-UHFFFAOYSA-N	558.616	4.401	5	50	KIBA	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl	2838054	MYCPNCHIQANENC-UHFFFAOYSA-N	509.375	4.174	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccccc1	2075699	RCCYUNGZVQUDLB-DBXPASCUSA-N	555.612	4.286	5	50	KIBA	
COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1	13081292	ONWCFMKZXGFMGP-UHFFFAOYSA-N	514.545	4.070	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1219301	SRBFOMAVJAQVAZ-UHFFFAOYSA-N	550.387	4.209	5	50	KIBA	
COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1OC	59630834	DNDJNYDUOIRAFX-UHFFFAOYSA-N	548.556	4.133	5	50	KIBA	
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12	245327825	RPTKCNLFCBXWBF-LXEATBNUSA-N	528.952	4.263	5	50	KIBA	
Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21	253487650	NGFOLCMPKJGNRL-CDBRBCFXSA-N	522.561	4.226	5	50	KIBA	
COc1cc(C(=O)N[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc(OC)c1OC	2952162	YIKUMAHRRHOLDQ-QGZVFWFLSA-N	537.809	4.033	5	50	KIBA	
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21	100721366	WVZLFXMXNBWPRY-UGKGYDQZSA-N	519.466	4.262	5	50	KIBA	
O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1	55556903	BYXKKZSVMPNFOE-UHFFFAOYSA-N	503.578	4.019	5	50	KIBA	
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33905880	QZVNQOLPLYWLHQ-OZXSUGGESA-N	505.571	4.210	5	50	KIBA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	2920924	DFHKMRJSKCCEMB-ASZNLBCTSA-N	585.638	4.294	5	50	KIBA	
O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	59608578	OVCHDIZMTBGSGP-UHFFFAOYSA-N	550.015	4.300	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	1148475	CKQUZKYKTFOIGJ-UHFFFAOYSA-N	529.571	4.071	5	50	KIBA	
COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)Nc2ccccc2OC)cc1	15658941	MTAOTYOUWYTRCF-MOSHPQCFSA-N	507.499	4.039	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	250046432	CJTMFCZMQHWFBW-IVORCOPGSA-N	540.359	4.195	5	50	KIBA	
CO[C@@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]14[C@@H]2CC[C@@]1(C)[C@@H]3CC[C@H]1C1=CC(=O)OC1	254349418	LVPSFFFJUAEDQD-UFJATEOPSA-N	612.632	4.391	5	50	KIBA	
CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	3253881	NKFZBEXEQQQAGX-UHFFFAOYSA-N	530.537	4.309	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2987292	KRPDCFNJERMRMU-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2920928	DFHKMRJSKCCEMB-YNMQQHPQSA-N	585.638	4.294	5	50	KIBA	
CCCN(CCC)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CCC)CCC)cc1[N+](=O)[O-])C2=O	95742916	GOACDTZJSUGHSH-UHFFFAOYSA-N	596.684	4.336	5	50	KIBA	
O=c1c(Br)c(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cnn1-c1ccccc1	8385428	ZBPFXGKOHOKGFA-UHFFFAOYSA-N	524.297	4.249	5	50	KIBA	
CCOc1cc(CNCC(C)(C)N2CCC(N(C)C)CC2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2	1875358124	KHHKBWGBUPRZJL-UHFFFAOYSA-N	542.677	4.333	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	1764999	IDCUHTKXGBPBGB-JZVSFUAJSA-N	518.378	4.013	5	50	KIBA	
O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1	22184867	WDLFDKGOLPEZQG-MHWRWJLKSA-N	500.261	4.058	5	50	KIBA	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1[N+](=O)[O-]	5949404	CDAXHXMYNFKISD-UHFFFAOYSA-N	547.637	4.391	5	50	KIBA	
O=c1/c(=C\c2cc(I)c(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	150481554	XSVPEUAPMMILOY-SEXPAEGTSA-N	652.426	4.445	5	50	KIBA	
C[C@@H](c1cccc2cnccc12)n1cc(CN2CCC[C@@H](NC(=O)c3ccc(-n4nnc5ccccc54)c([N+](=O)[O-])c3)C2)nn1	2325835290	INQCVMUMDMSWGF-XUZZJYLKSA-N	602.659	4.472	5	50	KIBA	
COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1Br	16226590	BZKOWKZZYZHZIS-UHFFFAOYSA-N	503.397	4.319	5	50	KIBA	
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1	9850136	YHLCMBCXIRFAOF-UHFFFAOYSA-N	514.611	4.343	5	50	KIBA	
O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	20478812	XSDBFWNDAIBRGF-UHFFFAOYSA-N	500.385	4.263	5	50	KIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O	100315453	UZUAEIDKQOHKPQ-HXUWFJFHSA-N	539.298	4.112	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2997388	ZLAFFWHMZKTOCM-VPVLBGOXSA-N	594.001	4.349	5	50	KIBA	
O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	16320121	HWWGUMTVKULUHR-UHFFFAOYSA-N	504.543	4.313	5	50	KIBA	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccccc1[N+](=O)[O-]	59608594	KBAUKXINUJTESY-UHFFFAOYSA-N	524.002	4.337	5	50	KIBA	
O=C(c1cccc2c(Br)cccc12)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	100392168	HSNKSDDKEJYTTE-UHFFFAOYSA-N	525.403	4.310	5	50	KIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	1120261	YMURIUSXSXGGCF-UHFFFAOYSA-N	504.362	4.500	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccccc1OC	6489013	MUOCHGAHJBYCIP-GVMLUORFSA-N	559.600	4.284	5	50	KIBA	
CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	9262315	DQOBYSUPCZVPRA-OAQYLSRUSA-N	512.592	4.073	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	101123835	QANTZUBOBNWZKL-ACEGTKJHSA-N	518.378	4.013	5	50	KIBA	
COC(=O)c1ccc(CSc2nnc3c4sc5nc(N6CCOCC6)c6c(c5c4ncn23)CC(C)(C)OC6)o1	53306394	FZYGBQMCELRWET-UHFFFAOYSA-N	566.665	4.247	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100533199	IUGGZLCIBUWWON-USDTVRPUSA-N	615.664	4.303	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2911308	DJXSQYLHERXRQU-RISWYLRJSA-N	559.600	4.284	5	50	KIBA	
COc1cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccc(C)cc1	59772048	RLEMYTIVTBOOAX-BQYQJAHWSA-N	535.294	4.055	5	50	KIBA	
O=C(N[C@@H](CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21	15722232	HBHWAVNNODKLBE-QFIPXVFZSA-N	506.471	4.297	5	50	KIBA	biogenic
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	16226993	XGMPNFZXJWBINL-UHFFFAOYSA-N	505.936	4.099	5	50	KIBA	
O=c1/c(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)sc2nc3cc(Br)cnc3n12	16676137	CZXNKOQOYBINFG-APSNUPSMSA-N	503.721	4.436	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1cccs1	6227705	TYLDCTBNPHSTIL-RQLGBQGVSA-N	535.603	4.336	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	101144622	BMQHKZUCCHNDOQ-CALCHBBNSA-N	504.326	4.317	5	50	KIBA	
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2=N)cc1	334158638	YMSHVSLTPQPWCI-UHFFFAOYSA-N	590.574	4.153	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c([N+](=O)[O-])c1	16361680	JRYVYQSNTMJJDW-HZPDHXFCSA-N	504.465	4.453	5	50	KIBA	
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21	100721359	WVZLFXMXNBWPRY-SIKLNZKXSA-N	519.466	4.262	5	50	KIBA	
CCOc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC)c(OC)c3OC)[C@H]2C1=O	245329513	ZYJAUJFJYYVXMJ-JQYIIUTOSA-N	549.536	4.070	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	150650260	LINPHSMWTSWCMQ-SPLCHINYSA-N	665.684	4.103	5	50	KIBA	
COc1ccc(CCNC(=S)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1OC	59772072	ZZZGYHFDYAWYOF-UHFFFAOYSA-N	549.074	4.355	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccs1	100593745	ACIXZMBKKJKCCF-FJWZAKCXSA-N	535.603	4.336	5	50	KIBA	
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1	2836424	XHUJZKJABLLWJE-UHFFFAOYSA-N	503.540	4.419	5	50	KIBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1	2931931	IDNVBNPIAUPWNG-UHFFFAOYSA-N	506.005	4.352	5	50	KIBA	
COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)cc1	887969	WQRLUPIIXJNMOX-UHFFFAOYSA-N	506.334	4.419	5	50	KIBA	
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78	3917574	YXBUQQDFTYOHQI-UHFFFAOYSA-N	520.449	4.265	5	50	KIBA	biogenic,in-vitro
COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OC	1193039	RZTIFXWMMOWFSZ-MLPAPPSSSA-N	514.659	4.215	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccccc1	2075697	RCCYUNGZVQUDLB-CMISJSSVSA-N	555.612	4.286	5	50	KIBA	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1	59775606	WIGLJVKXYMBKFZ-UHFFFAOYSA-N	529.018	4.101	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccs1	100593753	ACIXZMBKKJKCCF-RQLGBQGVSA-N	535.603	4.336	5	50	KIBA	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)c3sc(=O)[nH]c3S[C@H]12	238901100	KVEXQSMVCLEQPB-RDBZEFMASA-N	628.084	4.135	5	50	KIBA	
COc1cc(CC(=O)NCCc2cc(OC)c(OCc3ccccc3)c(OC)c2)c([N+](=O)[O-])cc1OC	19894050	NAGWJABTQRVMCR-UHFFFAOYSA-N	510.543	4.110	5	50	KIBA	
C[C@H](Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43)c1ccccc1[N+](=O)[O-]	98052531	VYRPRLSXIOBNNE-LBPRGKRZSA-N	607.596	4.372	5	50	KIBA	in-vitro
O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1	13520749	MEZJKTNGSGYEKS-DEDYPNTBSA-N	510.300	4.465	5	50	KIBA	
CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCNC(=O)c3ccccc3O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	150508655	IRALVMKJCPABNB-HKBQPEDESA-N	658.664	4.089	5	50	KIBA	
O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	59626624	NJGIWWYDVWKFCG-UHFFFAOYSA-N	556.044	4.361	5	50	KIBA	
Cc1c(C(c2ccc([N+](=O)[O-])cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	4552034	SBHCFEHOXKMPOC-UHFFFAOYSA-N	509.566	4.371	5	50	KIBA	biogenic
Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c(C)c3cc2c1C	409413293	JHAAQYFQQIAMHE-RBUKOAKNSA-N	531.565	4.421	5	50	KIBA	biogenic
Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl	101210693	KATZZRAZNNDONA-PCNTZYQVSA-N	508.962	4.418	5	50	KIBA	
COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c1	227247052	XXNYYPINKCEHAO-BHDDXSALSA-N	524.327	4.417	5	50	KIBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392148	AITZCUOISIIXQM-FQLXRVMXSA-N	670.635	4.022	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	1764994	IDCUHTKXGBPBGB-JYWRCUDFSA-N	518.378	4.013	5	50	KIBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC	227018921	JKHDSYGWXDPJOK-YZUZCNPQSA-N	539.928	4.325	5	50	KIBA	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O	8682440	OPUMIADHMQAMRU-UHFFFAOYSA-N	586.570	4.128	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	150401153	QHFMLOVBOFNPGD-BXMULHQWSA-N	643.674	4.413	5	50	KIBA	
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c([C@H](O)CO)c5C)C([C@H](O)CO)=C4C)c(C)c3CCC(=O)O	4208899	WRQJLUSVKWZBFM-LOYHVIPDSA-N	630.698	4.054	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])c1	101135983	REYWYFHZTPORJK-FJAKRLOMSA-N	514.460	4.085	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccccc1OC)C(Cl)(Cl)Cl	3051557	CHELDOOMIAJGRY-MRXNPFEDSA-N	507.783	4.025	5	50	KIBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N(c2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	97972944	IQWQJKHHWHZBEO-UHFFFAOYSA-N	531.446	4.106	5	50	KIBA	
CC(C)C[C@@H](NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1	2049286271	YADKQINMTPWLBG-HSZRJFAPSA-N	505.527	4.233	5	50	KIBA	
CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O	136044538	QWUODKRCDPQNSH-CCDWMCETSA-N	519.510	4.062	5	50	KIBA	
COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1	100847630	DUWFLHDSBXOCOD-HAHDFKILSA-N	522.546	4.135	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	100745911	ZTAIGKGQQOUNPU-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12	29748135	DJWZLRHNAFPZCC-VUUXHMSQSA-N	517.335	4.497	5	50	KIBA	
O=C(N[C@@H](CCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21	108644319	PRVUNKPLPKHEPV-QHCPKHFHSA-N	553.593	4.035	5	50	KIBA	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]1[C@@H]([N+](=O)[O-])[C@]2(C)C(=O)[C@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1	150425765	IOWZIWCZZUWJRV-IVCMBONYSA-N	783.783	4.414	5	50	KIBA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c([N+](=O)[O-])c1	9892492	DQCIUNSMILTOFU-UHFFFAOYSA-N	506.578	4.251	5	50	KIBA	
Cc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1[N+](=O)[O-]	2867054	KTGPIPUDEMMVNA-UHFFFAOYSA-N	523.402	4.042	5	50	KIBA	
O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br	2956472	ASJBRBSHYNOAHG-UDWIEESQSA-N	510.300	4.465	5	50	KIBA	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)c1ccc(Br)cc1	725801	XSFWAZDPUKBAEM-UHFFFAOYSA-N	509.268	4.198	5	50	KIBA	
Cc1ccc(-c2nn3c(=O)cc(N4CCN(c5ccc(C(F)(F)F)cc5[N+](=O)[O-])CC4)nc3s2)cc1	15769203	LOFYMOWRTWNCHC-UHFFFAOYSA-N	516.505	4.380	5	50	KIBA	
O=C(NCCn1ccc2c(Br)cccc21)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2325845377	GAZMUVSIKGOGOW-RUZDIDTESA-N	610.490	4.499	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100534399	VPPKPJAUNSTFJR-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1	2837698	WLLLWWNQOCDCRY-UHFFFAOYSA-N	537.627	4.299	5	50	KIBA	
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)cc7c(c65)c(c2c1)c34	85810457	QFAPJWSQKUFHAP-UHFFFAOYSA-N	522.465	4.236	5	50	KIBA	biogenic
O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	59612697	CPEPSYXJXYWFOY-UHFFFAOYSA-N	540.576	4.167	5	50	KIBA	
COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@H](c3ccc(C)cc3)C2)cc1	225634757	YSHCGSODMYOYND-NDEPHWFRSA-N	513.598	4.412	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	2915553	GTQDNZBUZHOXTD-ASZNLBCTSA-N	585.638	4.294	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12	100186614	REJJGJJKPKUYSQ-ZQFKLAOWSA-N	517.335	4.497	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12	100186591	REJJGJJKPKUYSQ-QQNJPBSNSA-N	517.335	4.497	5	50	KIBA	
CCN(CC)CCN1C(=O)c2c(c3c4cccc(Cl)c4n([C@@H]4O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O	3950898	JSKFWUPVIZYJMR-UDOAKELVSA-N	669.562	4.300	5	50	KIBA	investigational
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NCc1ccco1	33355279	UXNFSZCVQBLYRJ-UHFFFAOYSA-N	521.393	4.073	5	50	KIBA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1	9315722	ZFYNQAIKFNGZQP-UHFFFAOYSA-N	506.578	4.251	5	50	KIBA	
O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1	15746651	WYJPNNKJALLPIE-UDWIEESQSA-N	510.300	4.465	5	50	KIBA	
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c(C)c3cc12	886024574	HKVQUDVWCQKUOY-ZWKOTPCHSA-N	517.538	4.113	5	50	KIBA	
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(I)cc1	100720789	XAPBYUSOEUEACS-UHFFFAOYSA-N	537.335	4.033	5	50	KIBA	
Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	225161239	AYXKOFJTDDUYNG-VDKIKQQVSA-N	618.946	4.160	5	50	KIBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1	225505816	RTKKSIMHSSSTFF-HSZRJFAPSA-N	532.575	4.036	5	50	KIBA	
O=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc(C(=O)Nc3ccccc3C(F)(F)F)cc1[N+](=O)[O-])C2=O	59608239	DYILBCKAAQOFFX-UHFFFAOYSA-N	542.426	4.272	5	50	KIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n1C	9260543	YRZOEJBYABMTLK-FQEVSTJZSA-N	500.556	4.029	5	50	KIBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392147	AITZCUOISIIXQM-URLMMPGGSA-N	670.635	4.022	5	50	KIBA	
CSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccc(Br)cc1-2	2840257	HWSHNKXLAFPMRY-LJQANCHMSA-N	532.332	4.104	5	50	KIBA	
Cc1ccc(S(=O)(=O)N2/C(=C\COc3ccc([N+](=O)[O-])cc3)[C@H](N3CCOCC3)c3ccccc32)cc1	100561763	PKWYWYBZHCRQDA-FNBBMKIFSA-N	521.595	4.448	5	50	KIBA	
CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1	229943073	RADCEGHLIMOCJX-PPJWLVRDSA-N	533.537	4.234	5	50	KIBA	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	33354030	CSGDAFCQDBMKIA-UHFFFAOYSA-N	533.946	4.128	5	50	KIBA	
Cc1cc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1	100346400	KFCKYDABKWKZQY-UHFFFAOYSA-N	512.343	4.066	5	50	KIBA	
COC(=O)CCC1=C(CC(=O)OC)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)C(CC(=O)OC)=C3CCC(=O)OC	150346165	KBKZLUAVUDHBNV-UHFFFAOYSA-N	942.972	4.811	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1194215	OEUSCNOATSQSSM-UHFFFAOYSA-N	505.936	4.099	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2992529	MNINVTIANBBFOP-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](CO)OC(=O)c3ccccc3)c2cc1C	253623609	BDBORWYMDBTTFI-LHHUKBANSA-N	688.693	4.283	5	50	KIBA	biogenic
O=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1C(F)(F)F)C2=O	59603642	XHJWCLBPYITXOV-UHFFFAOYSA-N	542.426	4.272	5	50	KIBA	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc([N+](=O)[O-])cc1	104665951	QQJFYZJJMONDEU-RUZDIDTESA-N	534.524	4.480	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2915440	BWPVLWYVZBAJOU-LMSRTUJASA-N	559.600	4.284	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O	2885802	BYJTZHRKSQTNMF-UHFFFAOYSA-N	505.936	4.454	5	50	KIBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	137550408	RJBSDGADCGPIIN-ISJGIBHGSA-N	503.511	4.280	5	50	KIBA	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1[N+](=O)[O-]	1173037	PADQCIBRAOQZRG-UHFFFAOYSA-N	505.721	4.378	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1	101144409	PHSATQPXLAMJTM-FJAKRLOMSA-N	516.337	4.173	5	50	KIBA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	230012082	IGNGLCCXNLJZNA-KTWGYSIQSA-N	538.556	4.238	5	50	KIBA	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl	238901099	KVEXQSMVCLEQPB-JAZNVOHHSA-N	628.084	4.135	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccccc1OC	6489005	MUOCHGAHJBYCIP-KMBIYUNPSA-N	559.600	4.284	5	50	KIBA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc([N+](=O)[O-])cc1	104665947	QQJFYZJJMONDEU-VWLOTQADSA-N	534.524	4.480	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	250046427	CJTMFCZMQHWFBW-IKRAPHRESA-N	540.359	4.195	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccc(C)cc1	2860248	HAYKNEHRYLYMMZ-LMSRTUJASA-N	559.600	4.284	5	50	KIBA	
CC(C)C[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1	8742425	YADKQINMTPWLBG-GTRUEHEQSA-N	505.527	4.233	5	50	KIBA	
O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1	13130268	GDLXSXGAMVWHAZ-LFIBNONCSA-N	500.261	4.058	5	50	KIBA	
O=C(Oc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	100497105	QTCONYYXJKVEIE-UHFFFAOYSA-N	532.761	4.411	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccs1	100842405	SHMPKSNSVRWDEB-IMEWXKHHSA-N	521.576	4.028	5	50	KIBA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1[N+](=O)[O-]	101129639	UGIHXRGZALUCOL-BUVRLJJBSA-N	536.573	4.444	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl	1143986	GYXYXXLHGSZHBI-UHFFFAOYSA-N	519.963	4.408	5	50	KIBA	
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1	9008887	VPBDHVVYMVRZAA-UHFFFAOYSA-N	506.578	4.395	5	50	KIBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1	225494751	UEAWQYWSUIMMPT-HSZRJFAPSA-N	532.575	4.036	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	150399077	MCFPFDWGAYKASJ-PEPUGYCWSA-N	679.711	4.493	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccccc1OC	6489130	TXJJIUDRTMIKSA-KMBIYUNPSA-N	559.600	4.284	5	50	KIBA	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]([C@H](OC(C)=O)[C@H]2[C@@H]([N+](=O)[O-])[C@]3(C)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)O[C@H](OC(C)=O)[C@@H]1OC(C)=O	150425758	IOWZIWCZZUWJRV-JQIUADOPSA-N	783.783	4.414	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	3001883	ZCMHPYCETDWTPB-ZFWDJNJRSA-N	573.583	4.004	5	50	KIBA	
Cc1cc(I)ccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	1127208	FBCRCJPZIYQAME-UHFFFAOYSA-N	551.362	4.342	5	50	KIBA	
COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1	227085326	HNVLDXYMDUHYGF-BHDDXSALSA-N	524.327	4.417	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	1111785	UVIAAUKAZOJQFT-UHFFFAOYSA-N	567.361	4.042	5	50	KIBA	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCc4ccccc4[C@H]32)C(=O)N1c1ccc(Cl)cc1	245256140	OCTWHJYZKKWRBY-BKMJKUGQSA-N	502.914	4.178	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	2837662	YESIXRHXAMBOAX-UHFFFAOYSA-N	565.988	4.117	5	50	KIBA	
COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2	229967839	NRMQXNDENAVQLR-YTFSRNRJSA-N	533.562	4.373	5	50	KIBA	
COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1	230585796	HHJSKDRCUMVWKF-UHFFFAOYSA-N	633.659	4.408	5	50	KIBA	in-vitro
O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1	20494146	MICFJSFFXXVIJP-UHFFFAOYSA-N	519.004	4.389	5	50	KIBA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1[N+](=O)[O-]	1182223	WVJNZZOFHBOTOC-UHFFFAOYSA-N	532.553	4.427	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccs1	6489181	XMZIANNLTFHYTK-FJWZAKCXSA-N	535.603	4.336	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	59586959	MHXKGJBCZAMPKT-UHFFFAOYSA-N	578.603	4.269	5	50	KIBA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	59732104	BZFKHQGTMDOYEG-IBGZPJMESA-N	554.625	4.274	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	102260874	NIPAKBZNERTVOE-ZFWDJNJRSA-N	573.583	4.004	5	50	KIBA	
O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br	22184718	XAVQYOYWMRKUAD-UDWIEESQSA-N	510.300	4.465	5	50	KIBA	
O=C(O)[C@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100080194	XLKWITSYWZVKMC-KRWDZBQOSA-N	513.375	4.220	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1	101128318	CJGVUWPFGSXJBA-LMVGNEGFSA-N	613.677	4.239	5	50	KIBA	
COc1ccc(S(=O)(=O)N2C[C@H]3c4ccccc4CCN3[C@H]2c2cccc([N+](=O)[O-])c2)c2cccnc12	245238267	IDGBAVGWJSRDPC-WNCULLNHSA-N	516.579	4.454	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1OC	102261029	ICPIYRMCJBRKEB-KMBIYUNPSA-N	559.600	4.284	5	50	KIBA	
COc1ccc([C@@H](CC(=O)NCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1	1772493080	AHHFXMRWYOVTCM-RBISFHTESA-N	691.738	4.148	5	50	KIBA	
CCc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1	245327780	RADCEGHLIMOCJX-JQYIIUTOSA-N	533.537	4.234	5	50	KIBA	
CN1O[C@H](CNC(=O)C2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C[C@H]1c1ccccc1	248032557	IJGWXJYKPWJGNX-OALUTQOASA-N	537.495	4.231	5	50	KIBA	
COc1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]32)cc1	8455520	VZQJNOFEEANDLO-LOAGWBBBSA-N	603.595	4.428	5	50	KIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)c(Cl)c2)n1C	59612037	GFJXAPBWHGWVBP-UHFFFAOYSA-N	523.402	4.042	5	50	KIBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1	225505780	RTKKSIMHSSSTFF-QHCPKHFHSA-N	532.575	4.036	5	50	KIBA	
CC(C)C[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1	8742426	YADKQINMTPWLBG-PLJYQOKSSA-N	505.527	4.233	5	50	KIBA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)cc1	100838683	YAISMFVZHAKXGC-KMBIYUNPSA-N	559.600	4.364	5	50	KIBA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)cc1	100838713	XAZRAVIPUKNFHX-GVMLUORFSA-N	559.600	4.364	5	50	KIBA	
O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1	4244503	GZLJEECMBMREGR-UHFFFAOYSA-N	523.308	4.253	5	50	KIBA	
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F	16347007	YWLIWEDIQPSLQL-UHFFFAOYSA-N	508.325	4.330	5	50	KIBA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])c1	101140644	ZOPULRBHQREEAY-FJAKRLOMSA-N	514.460	4.085	5	50	KIBA	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC	225160644	FAQNPEIKAMSWSM-DNVJHFABSA-N	554.899	4.225	5	50	KIBA	
CC[C@@H]1CN(S(=O)(=O)c2cc(C)c([N+](=O)[O-])cc2N[C@H](C)c2ncccc2Br)CCO1	2325823343	OJQHMMCZALZOSP-HUUCEWRRSA-N	513.414	4.033	5	50	KIBA	
CC(C)CNC(=O)c1cccc(C[N+]2(Cc3cccc(C(=O)NCC(C)C)c3)CCN3CCC2CC3)c1	225513008	UPQMMSGPACJMRU-UHFFFAOYSA-O	505.727	4.453	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1	102261586	MUYQMPORSGJMLT-LWUPDDLQSA-N	529.574	4.275	5	50	KIBA	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O)c1ccc(Br)cc1	4084549	MKPDWNIABMOCJI-UHFFFAOYSA-N	509.268	4.198	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8454040	OPCJDXIGWJTKLE-YVBHXKDBSA-N	615.664	4.303	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C)cc1	2915099	PYWIHCHBMFHFTI-GJFKPFFXSA-N	529.574	4.275	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1cccs1	6489171	VEHMLFDQXYKMDO-RQLGBQGVSA-N	551.602	4.037	5	50	KIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O	100315448	UZUAEIDKQOHKPQ-FQEVSTJZSA-N	539.298	4.112	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	100712246	NLMASEVYVASCCN-FJWZAKCXSA-N	535.965	4.230	5	50	KIBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br	227235156	ZVLJIPOFYVHUDN-YTFSRNRJSA-N	538.354	4.413	5	50	KIBA	
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CC[C@@H](C(C)(C)C)C3	2779156	YKAMZHQVELFHKO-CQSZACIVSA-N	510.576	4.047	5	50	KIBA	
O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	68576591	OLARKHXGKLRWHE-UHFFFAOYSA-N	514.319	4.316	5	50	KIBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1	1162341	NJPRMFBSSBQXGE-UHFFFAOYSA-N	504.362	4.131	5	50	KIBA	
COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	16276237	GXJMIVDLHLZARQ-UHFFFAOYSA-N	503.964	4.077	5	50	KIBA	
CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(OC)c(OC)cc3[N+](=O)[O-])[C@H]2C1=O	245327774	QWUODKRCDPQNSH-DSNGMDLFSA-N	519.510	4.062	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl	3137462	GHJMTQCBNKHFMC-KRWDZBQOSA-N	537.809	4.033	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	25762981	CGGKPIQOVLHVIZ-KRWDZBQOSA-N	505.811	4.335	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	59780207	HAJSZWXXTOLEAA-UHFFFAOYSA-N	554.625	4.132	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c([N+](=O)[O-])c1	101132273	JRYVYQSNTMJJDW-IYBDPMFKSA-N	504.465	4.453	5	50	KIBA	
COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)sc2c1CCCC2	245296660	NRMQXNDENAVQLR-DNVJHFABSA-N	533.562	4.373	5	50	KIBA	
COC(=O)c1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Br)o2)cc1	15746663	PHWIJJCGHLSWBW-SFQUDFHCSA-N	514.288	4.147	5	50	KIBA	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2=O)=N[C@@H]1c1ccc(OC)cc1	2903758	BMTUEESQODOMJS-LWUPDDLQSA-N	545.573	4.084	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1	101128314	CJGVUWPFGSXJBA-JYXZFHPPSA-N	613.677	4.239	5	50	KIBA	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2cccc([N+](=O)[O-])c2)cc1	2844465	KDCBNLKCOZIFHZ-UHFFFAOYSA-N	504.362	4.500	5	50	KIBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2)cc1Cl	2886537	NMSWACHRHIYDEP-UHFFFAOYSA-N	503.964	4.395	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	150598572	CZRMGJQRFICAOG-KJDHVJLISA-N	695.710	4.112	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	239425929	VMJGQSUZMCXSPP-BQLROHOASA-N	540.359	4.195	5	50	KIBA	
COc1cccc(C(=O)N[C@H](NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)C(Cl)(Cl)Cl)c1	3051629	JIGWJIYMRDMPSE-MRXNPFEDSA-N	507.783	4.025	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1cccs1	6227691	TYLDCTBNPHSTIL-FJWZAKCXSA-N	535.603	4.336	5	50	KIBA	
CN1O[C@H](CNC(=O)C2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C[C@@H]1c1ccccc1	221576646	IJGWXJYKPWJGNX-RBUKOAKNSA-N	537.495	4.231	5	50	KIBA	
CCOc1ccc(N2C(=O)/C(=C\Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3C2=O)c([N+](=O)[O-])c1	100229715	DMHMNHQMTOWPCI-QJOMJCCJSA-N	539.548	4.431	5	50	KIBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	227245714	PMOFEUADORFXTM-TUNNFDKTSA-N	585.323	4.031	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC	103447145	IEKSKWSBHXDRAC-KMBIYUNPSA-N	559.600	4.284	5	50	KIBA	
CCOC(=O)C(=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OCC	2933055	DFCXFRMACJVQAQ-UHFFFAOYSA-N	508.321	4.455	5	50	KIBA	
Cc1c(C(=O)Nc2ccccc2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-]	104131910	YLDYEZLFBNTFMH-UHFFFAOYSA-N	524.402	4.441	5	50	KIBA	
COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2	59616997	ATRZIXSSIDTOHJ-NSCUHMNNSA-N	546.374	4.035	5	50	KIBA	
O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1CCNc1ccc([N+](=O)[O-])cn1)Nc1ccc(Cl)cc1	97969696	ZWMOMANSTRUWBS-HXUWFJFHSA-N	524.990	4.086	5	50	KIBA	
C[N+]1(CCCNC(=O)C2C(c3ccccc3)C(C(=O)NCCC[N+]3(C)CCCC3)C2c2ccccc2)CCCC1	827691576	BXDFOXFLSUGFTA-UHFFFAOYSA-P	546.800	4.293	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	3001863	ABBAZYPKNHJVNC-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2992527	MNINVTIANBBFOP-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	3001885	ZCMHPYCETDWTPB-NFYDWNOTSA-N	573.583	4.004	5	50	KIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1	59857844	PHNJXULYPBIVNR-UHFFFAOYSA-N	523.308	4.253	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1199189	IBQHCDHGVPRPKU-UHFFFAOYSA-N	535.962	4.108	5	50	KIBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	137514485	LAWHJOWCNVZMAM-YTFSRNRJSA-N	509.902	4.317	5	50	KIBA	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1	9971721	FHEKFWJQIPLHBX-UHFFFAOYSA-N	509.632	4.410	5	50	KIBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	27469110	XGYBVJCITQZDHA-MRXNPFEDSA-N	507.783	4.025	5	50	KIBA	
O=C(c1cc(I)ccc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	15821375	NWXYAMBRUYJJPI-UHFFFAOYSA-N	506.127	4.469	5	50	KIBA	
O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1	15229331	KMUMHUVHVXGJHK-FQEVSTJZSA-N	509.316	4.354	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C)cc1	2920364	FNIPDFKKTFVXEF-GJFKPFFXSA-N	529.574	4.275	5	50	KIBA	
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1	59608084	RRRHPMKSQOIRRS-UHFFFAOYSA-N	528.638	4.338	5	50	KIBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	227238791	KDQRKIRJGGNYDL-QZNHQXDQSA-N	554.353	4.118	5	50	KIBA	
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO)OC(=O)c3ccccc3)c2cc1C	253623610	BDBORWYMDBTTFI-WTGSTYHVSA-N	688.693	4.283	5	50	KIBA	biogenic
O=C1c2ccc(-c3nc4ccc(I)cc4c(=O)o3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1	1207643	UDVLORPBHBMRIA-UHFFFAOYSA-N	539.241	4.168	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2911312	DJXSQYLHERXRQU-LMSRTUJASA-N	559.600	4.284	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	8435220	IDCUHTKXGBPBGB-CYEGBWLXSA-N	518.378	4.013	5	50	KIBA	
CC1(C)[C@H](C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)CC[C@@]1(C)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	8457002	HZKQMCMICFFFNB-FNZWTVRRSA-N	526.498	4.098	5	50	KIBA	
Cc1c(C(=O)Nc2cccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	104131849	LPMVGZRQWZYCPR-UHFFFAOYSA-N	524.402	4.441	5	50	KIBA	
O=C(Nc1ccc(I)cc1)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	1210838	FORKJEFQTIJJEO-UHFFFAOYSA-N	513.247	4.252	5	50	KIBA	
O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1	229918376	NVNKPUXJRAPYLI-KWXIBIRDSA-N	571.567	4.414	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	2992503	GDEUQCDSFAHFIJ-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12	29748137	DJWZLRHNAFPZCC-FGEXJBCWSA-N	517.335	4.497	5	50	KIBA	
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12	245327828	RPTKCNLFCBXWBF-QJGCUMMJSA-N	528.952	4.263	5	50	KIBA	
COc1ccc(Cl)cc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	101728545	HRQWWQGWQSBSEL-TXPKVOOTSA-N	507.996	4.065	5	50	KIBA	
CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	251997521	LHMBYHDQQLQZIV-DLQYFKQDSA-N	522.561	4.172	5	50	KIBA	
COC(=O)[C@@H](Cc1cc(Br)cc(Br)c1)NS(=O)(=O)c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1	2325833342	GOXGMMZGOJHLIE-MRXNPFEDSA-N	617.228	4.244	5	50	KIBA	
CCOC(=O)C(=Cc1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OCC	2933202	IDLIZWTWFBDGMJ-UHFFFAOYSA-N	555.321	4.297	5	50	KIBA	
CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	20214331	PJHKLQCMFMGEHF-UHFFFAOYSA-N	504.787	4.336	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1	101142039	WYRCGAGVKQIRBR-IYBDPMFKSA-N	502.449	4.229	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	150401157	QHFMLOVBOFNPGD-FZEVDNDPSA-N	643.674	4.413	5	50	KIBA	
COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1	2835480	HHRZMYWZYGGOGH-UHFFFAOYSA-N	503.540	4.419	5	50	KIBA	
O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccc(Br)cc2)cs1	1904014	MWBXBFYUAMGJFD-UHFFFAOYSA-N	501.318	4.106	5	50	KIBA	
Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	975481	ANDAUUPUJPYWPF-JJIBRWJFSA-N	511.538	4.111	5	50	KIBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2cc(Cl)ccc2OC)cc1OC	2857866	ORBHSPXVYOYIOA-UHFFFAOYSA-N	549.989	4.416	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1	102261589	MUYQMPORSGJMLT-GJFKPFFXSA-N	529.574	4.275	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2909793	LPIKDROABGOSRU-VPVLBGOXSA-N	594.001	4.349	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	8435219	IDCUHTKXGBPBGB-ACEGTKJHSA-N	518.378	4.013	5	50	KIBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2cc(C)cc(C)c2)cc1OC	16346629	AETFJWUGCHZTAS-UHFFFAOYSA-N	513.572	4.371	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100534293	HPWJIPXQBSFKNI-YVBHXKDBSA-N	615.664	4.303	5	50	KIBA	
COC(=O)CCC1=C(CC(=O)OC)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)c(CCC(=O)OC)c4CC(=O)OC)C(CCC(=O)OC)=C3CC(=O)OC	150345139	UPRSDHFCTQLTGV-UHFFFAOYSA-N	942.972	4.811	5	50	KIBA	
COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888105616	OBJFXJAGLMVOCO-IIZDDRRWSA-N	603.764	4.051	5	50	KIBA	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c2=O)=N[C@H]1c1ccc(OC)cc1	2904087	OGXCXJLMVGTMAE-GJFKPFFXSA-N	545.573	4.084	5	50	KIBA	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(F)cc2)CC1	1857800167	GNIZXTRVVFKXOM-UHFFFAOYSA-N	542.570	4.246	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1	16362087	WYRCGAGVKQIRBR-HZPDHXFCSA-N	502.449	4.229	5	50	KIBA	
COc1ccccc1N1CCN(c2cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2[N+](=O)[O-])CC1	9601672	JIJOXEPVWLDSTE-UHFFFAOYSA-N	519.577	4.032	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	2273920	KASOZKVYYWTXON-LWUPDDLQSA-N	529.574	4.275	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	6227711	UAFLLMOTBFENPH-RLGZEVEKSA-N	594.001	4.349	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1	25762683	DXJWENLEJXTEDF-KRWDZBQOSA-N	505.811	4.335	5	50	KIBA	
O=C(Nc1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1)c1ccccc1Cl	59626995	NHWZGCIUEKAEDH-UHFFFAOYSA-N	540.001	4.464	5	50	KIBA	
CC1(C)[C@@H](C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)CC[C@@]1(C)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	8457004	HZKQMCMICFFFNB-IBVKSMDESA-N	526.498	4.098	5	50	KIBA	
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1	245246802	OLGQGZQSNYLOIX-TWJOJJKGSA-N	533.537	4.452	5	50	KIBA	
COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1OC	836985	NMCVFGSDEIITBW-INIZCTEOSA-N	507.783	4.025	5	50	KIBA	
COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccccc1Cl	59603598	SFNVSELWJAPMPT-SREVYHEPSA-N	555.712	4.400	5	50	KIBA	
COc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	100212537	OFELNRWVRAOPLD-UHFFFAOYSA-N	581.388	4.350	5	50	KIBA	
O=C1[C@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccccc1	245327269	NVNKPUXJRAPYLI-OYUWMTPXSA-N	571.567	4.414	5	50	KIBA	
O=C(c1cccc(I)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1	16393509	YESMHDZROHXDNH-UHFFFAOYSA-N	520.371	4.152	5	50	KIBA	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1[N+](=O)[O-]	4109750	WKBABCKRGUFQAB-UHFFFAOYSA-N	539.639	4.144	5	50	KIBA	
O=C(O)[C@@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100080199	XLKWITSYWZVKMC-QGZVFWFLSA-N	513.375	4.220	5	50	KIBA	
O=C1[C@H]2[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	229943035	SOCZUBKHWHVTLQ-OYUWMTPXSA-N	571.567	4.414	5	50	KIBA	
CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1	137913648	FQNHOCGMAWGFMS-CCDWMCETSA-N	503.511	4.226	5	50	KIBA	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1	1857800199	AGIWUVHBMFVVLN-UHFFFAOYSA-N	542.957	4.291	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1	2837935	MZQILTCEYCTGNN-UHFFFAOYSA-N	501.586	4.468	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1cccc([N+](=O)[O-])c1	239235792	WSKQVVGNMZFBIX-BJFYZAGBSA-N	540.359	4.195	5	50	KIBA	
C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	20572302	VYUJDJRVPIDOFU-OAHLLOKOSA-N	505.549	4.065	5	50	KIBA	
O=C(COC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)c1ccc(Br)cc1	4109385	IFOMVLIPQOOPMH-UHFFFAOYSA-N	509.268	4.198	5	50	KIBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC	227082184	FAQNPEIKAMSWSM-YTFSRNRJSA-N	554.899	4.225	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	3001862	ABBAZYPKNHJVNC-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1	100738105	VIHBOBPACJMYJN-UHFFFAOYSA-N	606.632	4.070	5	50	KIBA	
COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2Br)cc1	22258041	SMBGPPWDBYYBMH-UHFFFAOYSA-N	506.334	4.419	5	50	KIBA	
O=C1[C@H]2[C@@H]3C=C[C@](c4ccc(Br)cc4)([C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]31	239235343	VUOZPCYXKGQHQC-UWIIGJJNSA-N	643.406	4.315	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	8455245	IRHPQUDXOPUWSS-LYRGBEMXSA-N	565.991	4.142	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	100683737	UAMXFBDOELMKDV-SFHVURJKSA-N	535.837	4.344	5	50	KIBA	
CC1(C)[C@H](C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)CC[C@]1(C)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	8457005	HZKQMCMICFFFNB-RXFWQSSRSA-N	526.498	4.098	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	150399088	CZRMGJQRFICAOG-GORIGYSASA-N	695.710	4.112	5	50	KIBA	
COc1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]32)cc1	245240984	VZQJNOFEEANDLO-SHSRKSKBSA-N	603.595	4.428	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1cccs1	6227471	DEXVMLZZFHVHNJ-FJWZAKCXSA-N	535.603	4.336	5	50	KIBA	
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O	3995626	WDAXQFXYXWPELC-UHFFFAOYSA-N	548.728	4.072	5	50	KIBA	in-vitro
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccccc1OC)C(Cl)(Cl)Cl	3051559	CHELDOOMIAJGRY-INIZCTEOSA-N	507.783	4.025	5	50	KIBA	
O=C(c1ccccc1Br)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1	9892489	FTUNUYFYUJJZOR-UHFFFAOYSA-N	503.231	4.247	5	50	KIBA	
Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2837166	BCVPHVRRKOFAQY-UHFFFAOYSA-N	528.900	4.056	5	50	KIBA	
COc1ccc([C@@H]2C[C@@H](CNC(=O)C3CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)ON2C)cc1	221576405	GEOKJAUUTGCLSD-PMACEKPBSA-N	567.521	4.240	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	25762812	YZHNHCVQPMXQNE-QGZVFWFLSA-N	505.811	4.335	5	50	KIBA	
CC(=O)Nc1ccc(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)cc2[N+](=O)[O-])C3=O)cc1	5344927	BMHYAKSTJIAIFA-UHFFFAOYSA-N	694.660	4.233	5	50	KIBA	
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCCOC(=O)c3cccc([N+](=O)[O-])c3)c2=N)cc1	334158432	NSROYCZIYIIIFI-UHFFFAOYSA-N	545.577	4.245	5	50	KIBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1Cl	2930851	DYDPOIZKCQUSFY-UHFFFAOYSA-N	520.032	4.493	5	50	KIBA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1	101135981	REYWYFHZTPORJK-MFRYECHYSA-N	514.460	4.085	5	50	KIBA	
COc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	59758371	PNFIHDHFFCELJA-UHFFFAOYSA-N	573.071	4.418	5	50	KIBA	
O=C(Nc1ccc(I)cc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1	59626960	FWZNVKCBOXILCN-UHFFFAOYSA-N	521.233	4.307	5	50	KIBA	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c2=O)=N[C@@H]1c1ccc(OC)cc1	103611669	OGXCXJLMVGTMAE-LWUPDDLQSA-N	545.573	4.084	5	50	KIBA	
CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])N(c4ccccc4)O[C@H]3C2=O)cc1	229895136	OLGQGZQSNYLOIX-JIMJEQGWSA-N	533.537	4.452	5	50	KIBA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)c(Sc3ccc([N+](=O)[O-])cc3)c2C)cc1	1213831	HURFIPPPBXEAQK-OAQYLSRUSA-N	500.602	4.361	5	50	KIBA	
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1	245310357	IKQUMOKDPCFEJQ-UBFVSLLYSA-N	519.510	4.149	5	50	KIBA	
Cc1cc(C)cc(N(CCC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)S(=O)(=O)c2ccc(Br)cc2)c1	2325839408	SBXQBHGFBQMACC-UHFFFAOYSA-N	614.471	4.204	5	50	KIBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc(-c2nc3ccc(I)cc3c(=O)o2)c1	1208370	QVEHUOYQXWVRSX-UHFFFAOYSA-N	539.241	4.168	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)cc1	2915102	PYWIHCHBMFHFTI-LWUPDDLQSA-N	529.574	4.275	5	50	KIBA	
O=C1CN(C(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)c([N+](=O)[O-])c2N2CCCCC2)c2ccccc2N1	8935045	PYSQRQCAJFGTLY-UHFFFAOYSA-N	508.535	4.083	5	50	KIBA	
O=C1[C@@H]2C3C=CC(c4ccc(Br)cc4)([C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]31	239235342	VUOZPCYXKGQHQC-PQUSFJFASA-N	643.406	4.315	5	50	KIBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1	1139616	FEFBHQFJUPVSKX-UHFFFAOYSA-N	519.963	4.408	5	50	KIBA	
COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1OC	3878074	VSGTXUGHTYTLCN-MRXNPFEDSA-N	507.783	4.025	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	13857322	BMQHKZUCCHNDOQ-IAGOWNOFSA-N	504.326	4.317	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	239235793	WSKQVVGNMZFBIX-IKRAPHRESA-N	540.359	4.195	5	50	KIBA	
Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)c3ccc(C(=O)O)cc3C2=O)c([N+](=O)[O-])c1	59620603	ZMEAHBJZYIMBSM-UHFFFAOYSA-N	522.901	4.215	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1	101128426	VHMHSIFSBGAIMK-RJFKIUDMSA-N	583.651	4.231	5	50	KIBA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1	239439201	ZOPULRBHQREEAY-BMHXQBNDSA-N	514.460	4.085	5	50	KIBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NC[C@H]1CCCO1	9008803	BWJBCNWMTCLIHD-MRXNPFEDSA-N	515.419	4.003	5	50	KIBA	
COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)Nc1c(C)cccc1C	25574364	CLKGBFCZWZTXKV-UHFFFAOYSA-N	513.510	4.166	5	50	KIBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)cc1	245239757	MBMNHMNTGOJCPM-CAOCKLPOSA-N	602.405	4.028	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	100746226	LKGGTVTYQKFDNI-RISWYLRJSA-N	559.600	4.284	5	50	KIBA	
C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	101146261	UVEZOLWJGBQGNB-LZHZSBQWSA-N	516.337	4.339	5	50	KIBA	
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	12860743	UBBYIFPJZUNRHJ-UHFFFAOYSA-N	502.556	4.102	5	50	KIBA	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1Br)C2=O)c1ccccc1	4084474	FCDAZZNDAGQDMQ-UHFFFAOYSA-N	509.268	4.198	5	50	KIBA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	59732094	BZFKHQGTMDOYEG-LJQANCHMSA-N	554.625	4.274	5	50	KIBA	
Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1Cc1ccccc1Cl	1857798742	UELJMZDMNRFBJX-UHFFFAOYSA-N	503.000	4.190	5	50	KIBA	
COc1ccc([C@H](CC(=O)NCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1	1772493079	AHHFXMRWYOVTCM-DWACAAAGSA-N	691.738	4.148	5	50	KIBA	
O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	12855059	NDXTWRVCDJVAQB-UHFFFAOYSA-N	504.012	4.202	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2992540	UCXZMHDXGFWISP-SUAMDDGLSA-N	589.626	4.292	5	50	KIBA	
O=c1/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)sc2nc3cc(Br)cnc3n12	16675967	PKVPWLXQUUAHTP-APSNUPSMSA-N	503.721	4.436	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	150598568	CZRMGJQRFICAOG-FAVIKPSQSA-N	695.710	4.112	5	50	KIBA	
C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	20572304	VYUJDJRVPIDOFU-HNNXBMFYSA-N	505.549	4.065	5	50	KIBA	
O=c1/c(=C\c2cc(I)c(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	150481555	XSVPEUAPMMILOY-XOBACGFXSA-N	652.426	4.445	5	50	KIBA	
O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1	8722081	KMUMHUVHVXGJHK-HXUWFJFHSA-N	509.316	4.354	5	50	KIBA	
COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1OC	3878075	VSGTXUGHTYTLCN-INIZCTEOSA-N	507.783	4.025	5	50	KIBA	
CCOc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1	245246113	IWQXEEHDZDOYMZ-JQYIIUTOSA-N	549.536	4.070	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	2915556	GTQDNZBUZHOXTD-YNMQQHPQSA-N	585.638	4.294	5	50	KIBA	
CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	9262286	WBAIYQYYEDLXAD-QFIPXVFZSA-N	526.619	4.381	5	50	KIBA	
COc1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(I)c1OC	1193340	MRWVXXATQJTPMB-NSIKDUERSA-N	514.659	4.215	5	50	KIBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O	227245394	FYPNFKXDECGYAK-BHDDXSALSA-N	540.326	4.123	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2912985	UMBHUMRIXJQVKE-UTWPHBJQSA-N	594.001	4.349	5	50	KIBA	
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)sc2c1CCCC2	169688912	FIYGEGLBLLMZJD-RJGXRXQPSA-N	533.562	4.373	5	50	KIBA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C=C[C@@]2(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	239235341	VUOZPCYXKGQHQC-KXELRPBOSA-N	643.406	4.315	5	50	KIBA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)n2nc(C)c(Sc3ccc([N+](=O)[O-])cc3)c2C)cc1	1213829	HURFIPPPBXEAQK-NRFANRHFSA-N	500.602	4.361	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccccc1	2920826	MOGGFCVCZSXOFN-CMISJSSVSA-N	555.612	4.286	5	50	KIBA	
COc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	101728551	HRQWWQGWQSBSEL-BXWFABGCSA-N	507.996	4.065	5	50	KIBA	
Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	1857800241	VXBGFWRNNBWMQB-UHFFFAOYSA-N	538.607	4.415	5	50	KIBA	
CC[C@@H]1CN(S(=O)(=O)c2cc(C)c([N+](=O)[O-])cc2N[C@@H](C)c2ncccc2Br)CCO1	2325823344	OJQHMMCZALZOSP-LSDHHAIUSA-N	513.414	4.033	5	50	KIBA	
NC(=O)c1c(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2	4177644	SBGNIBXDNXVWKB-KRWDZBQOSA-N	550.877	4.047	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	103593219	LSHVXUIQMXEPKS-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	150398858	LINPHSMWTSWCMQ-MXLMUYMQSA-N	665.684	4.103	5	50	KIBA	
O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1	8683501	RQBPNIZBHLOYBQ-UHFFFAOYSA-N	503.397	4.075	5	50	KIBA	aggregator
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)cc1	2914301	ZLRHEJQQEQAFBT-LMSRTUJASA-N	559.600	4.284	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2914780	QSLRNHHASQLJEE-YRSDHNRQSA-N	599.621	4.014	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100746225	LKGGTVTYQKFDNI-LMSRTUJASA-N	559.600	4.284	5	50	KIBA	
CO[C@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]14[C@@H]2CC[C@@]1(C)[C@@H]3CC[C@H]1C1=CC(=O)OC1	254349413	LVPSFFFJUAEDQD-IEKIAXSLSA-N	612.632	4.391	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12	29748139	DJWZLRHNAFPZCC-ZQFKLAOWSA-N	517.335	4.497	5	50	KIBA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2cc(Cl)ccc2OC)cc1OC	2859066	UIBQTBUXGGWHLC-UHFFFAOYSA-N	549.989	4.416	5	50	KIBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4C5CC6CC(C5)CC4C6)c3)CC2)cc1	59626889	LBUUUKBTGCEBBC-UHFFFAOYSA-N	553.685	4.301	5	50	KIBA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OCCOC)cc1[N+](=O)[O-]	100738114	OCMCBTQRIVNLJL-UHFFFAOYSA-N	620.659	4.460	5	50	KIBA	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1	3106230	MWHJKFLFKLLDCC-FCXRPNKRSA-N	505.314	4.207	5	50	KIBA	
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	31284167	QZVNQOLPLYWLHQ-BVAGGSTKSA-N	505.571	4.210	5	50	KIBA	in-man
O=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1	19848797	XSCSGHHEBMMMPW-UHFFFAOYSA-N	510.476	4.281	5	50	KIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1	2852671	FMMXTGKDSWWJQF-UHFFFAOYSA-N	520.546	4.284	5	50	KIBA	
O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	239235795	WSKQVVGNMZFBIX-OPZHZCDLSA-N	540.359	4.195	5	50	KIBA	
CO[C@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]14[C@@H]2CC[C@]1(C)[C@@H]3CC[C@H]1C1=CC(=O)OC1	254349422	LVPSFFFJUAEDQD-UXHBMNASSA-N	612.632	4.391	5	50	KIBA	
CCCC(=O)OC[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)nc(O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC	253529441	MJNIWUJSIGSWKK-JYUFKMNQSA-N	656.733	4.093	5	50	KIBA	endogenous,in-man
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	150401206	BOJQBWIOQKYYMK-TZUCAZQYSA-N	645.690	4.311	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	150408187	RYRONNHFTRUMSH-BUDNTJSZSA-N	629.647	4.023	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1cccs1	6489168	VEHMLFDQXYKMDO-FJWZAKCXSA-N	551.602	4.037	5	50	KIBA	
COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@H](c3cccc(F)c3)C2)cc1	225781162	JUDVCLKCAZLKQL-MHZLTWQESA-N	517.561	4.242	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	101123837	QANTZUBOBNWZKL-CYEGBWLXSA-N	518.378	4.013	5	50	KIBA	
O=C1c2cc(S(=O)(=O)Nc3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Nc1ccccc1)cc2[N+](=O)[O-]	5344909	XVJDVLGVXZNOLQ-UHFFFAOYSA-N	580.556	4.316	5	50	KIBA	
O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	1068424	OTKPVBUJUFOHSU-UHFFFAOYSA-N	537.985	4.005	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1cccs1	100087924	YDTOBVQEHRXLGD-WVWKGNOCSA-N	521.576	4.028	5	50	KIBA	
COc1ccc(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4ccc(OC)cc4)cc2[N+](=O)[O-])C3=O)cc1	150400091	WJVDXVYWNIMPFH-UHFFFAOYSA-N	640.608	4.333	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12	29748133	DJWZLRHNAFPZCC-QQNJPBSNSA-N	517.335	4.497	5	50	KIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(F)cc2)C(C)C)n1C	9260540	YRZOEJBYABMTLK-HXUWFJFHSA-N	500.556	4.029	5	50	KIBA	
Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n(CCc4ccccc4)c3nc12	100674793	UJIHUMIHQQWRIU-UHFFFAOYSA-N	504.999	4.166	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC	6489194	IEKSKWSBHXDRAC-GVMLUORFSA-N	559.600	4.284	5	50	KIBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1	97969687	DYICMPAIOITQJM-QHCPKHFHSA-N	532.575	4.036	5	50	KIBA	
O=C(O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)c1	2860311	YGRBRMJSKIXJAC-UHFFFAOYSA-N	520.317	4.109	5	50	KIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1OC(=O)c2ccccc21	104195127	CQWFMTQWEVGWJX-DENIHFKCSA-N	523.841	4.075	5	50	KIBA	
O=C1[C@H]2[C@@H]3C=C[C@](c4ccc(Br)cc4)([C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]31	239235344	VUOZPCYXKGQHQC-VLAVAOSJSA-N	643.406	4.315	5	50	KIBA	
O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F	55529187	HCMHOODKJMABBU-UHFFFAOYSA-N	511.941	4.400	5	50	KIBA	aggregator
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](CO)OC(=O)c3ccccc3)c2cc1C	253623608	BDBORWYMDBTTFI-GCRSFRQPSA-N	688.693	4.283	5	50	KIBA	biogenic
Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)Cn2cccc([N+](=O)[O-])c2=O)CCCCC1	718852	YILNFYHBCCOOSM-UHFFFAOYSA-N	506.559	4.337	5	50	KIBA	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12	100186600	REJJGJJKPKUYSQ-FGEXJBCWSA-N	517.335	4.497	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2911440	GENMGTMLMVZTED-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2NCCCN2CCOCC2)sc2c1CCCC2	20057743	TWNKFOVTXYCXAA-UHFFFAOYSA-N	516.620	4.098	5	50	KIBA	
O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1Br	4084566	FOFNRZSKFUZLGF-UHFFFAOYSA-N	514.126	4.265	5	50	KIBA	
CO[C@@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]14[C@@H]2CC[C@]1(C)[C@@H]3CC[C@H]1C1=CC(=O)OC1	254349409	LVPSFFFJUAEDQD-CLXVKAAYSA-N	612.632	4.391	5	50	KIBA	
O=C1c2cc(S(=O)(=O)Oc3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Oc1ccccc1)cc2[N+](=O)[O-]	8626826	MOPFGXCCGXEQDV-UHFFFAOYSA-N	582.524	4.250	5	50	KIBA	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]	59608589	HOFAEGRCJOJWTK-UHFFFAOYSA-N	554.028	4.346	5	50	KIBA	
COc1cc([N+](=O)[O-])cc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(=O)oc12	1073246	YVDHIHXYAQWYTF-UHFFFAOYSA-N	505.405	4.371	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccccc1	2920828	MOGGFCVCZSXOFN-DBXPASCUSA-N	555.612	4.286	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2987290	KRPDCFNJERMRMU-MFCBUNOESA-N	589.626	4.292	5	50	KIBA	
Cc1c(Cl)cc(S(=O)(=O)NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1[N+](=O)[O-]	2325844524	KIZDJRXLNNIWPB-UHFFFAOYSA-N	602.872	4.263	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2914532	MPNZOIDPTGVNBF-YRSDHNRQSA-N	599.621	4.014	5	50	KIBA	
O=C1N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccc(F)cc1	230039661	UAMPHOPFRLQHBP-HOFKKMOUSA-N	515.501	4.095	5	50	KIBA	
COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(F)(F)F)cc1[N+](=O)[O-]	1116178	DWNBOOAEPWAWNW-UHFFFAOYSA-N	525.246	4.354	5	50	KIBA	
COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1[N+](=O)[O-]	1062936	UCZJTPRXIWTSRI-DEOSSOPVSA-N	511.328	4.373	5	50	KIBA	
O=[N+]([O-])c1nn(Cc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)cc1Br	2800265	YOKOHGJVFKFJBL-UHFFFAOYSA-N	516.319	4.046	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100534299	HPWJIPXQBSFKNI-VPHSIRQSSA-N	615.664	4.303	5	50	KIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@H]1OC(=O)c2ccccc21	104195123	CQWFMTQWEVGWJX-UGKGYDQZSA-N	523.841	4.075	5	50	KIBA	
COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)sc(C)c1C	238950389	XUBDRKSUSLFYIY-NJDAHSKKSA-N	507.524	4.111	5	50	KIBA	
C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@@H]12	244852585	UVEZOLWJGBQGNB-GIWSNZPPSA-N	516.337	4.339	5	50	KIBA	
COc1ccc([C@H]2N[C@H](c3ccc(OC)c(Cn4cc([N+](=O)[O-])cn4)c3)[C@H]3CCC[C@H]2C3=O)cc1Cn1cc([N+](=O)[O-])cn1	224943305	LRBUOYLSQVFZDL-WPUBFDFZSA-N	601.620	4.381	5	50	KIBA	
CCOc1ccc(N2C(=O)/C(=C\Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccc(OC)cc3C2=O)c([N+](=O)[O-])c1	104130260	SGHSPERKQPNUNF-ULJHMMPZSA-N	569.574	4.440	5	50	KIBA	
O=C(CSc1nc2ccccc2c(=O)n1NC(=O)C(O)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1	952965078	YXZPRAFWVYUKCA-UHFFFAOYSA-N	566.595	4.286	5	50	KIBA	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OC(=O)c1ccc([N+](=O)[O-])cc1Cl	1156837	WYXJOIALXFIIBY-UHFFFAOYSA-N	562.769	4.088	5	50	KIBA	
Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nn12	2850584	MVQJROQOBSELJC-UHFFFAOYSA-N	505.541	4.456	5	50	KIBA	
CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O	217979690	OBCHPPWWIMNPNJ-MQSCRBSSSA-N	599.350	4.421	5	50	KIBA	
Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	225161191	AYXKOFJTDDUYNG-JBRSBNLGSA-N	618.946	4.160	5	50	KIBA	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]([C@H](OC(C)=O)[C@H]2[C@@H]([N+](=O)[O-])[C@]3(C)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)O[C@H](OC(C)=O)[C@@H]1OC(C)=O	150425764	IOWZIWCZZUWJRV-OFQRIYCZSA-N	783.783	4.414	5	50	KIBA	
CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	25762808	YZHNHCVQPMXQNE-KRWDZBQOSA-N	505.811	4.335	5	50	KIBA	
O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	227236402	OOYIYJUIOLYHID-GMQQYTKMSA-N	571.567	4.414	5	50	KIBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2992538	UCXZMHDXGFWISP-MFCBUNOESA-N	589.626	4.292	5	50	KIBA