smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NCc1ccco1	2837111	HURKQLMIEGGICY-UHFFFAOYSA-N	534.550	3.952	5	50	KHBA	
Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	197964623	UAUIUKWPKRJZJV-QPLHLKROSA-N	765.893	3.637	5	50	KHBA	in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1OC	6489127	FZMMYKFAZXUMBB-XXMKCSCWSA-N	545.573	3.975	5	50	KHBA	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)[C@H]2C(C)C)cc1	13839557	OCPIMWDSWLRKQT-ZHRRBRCNSA-N	517.633	3.775	5	50	KHBA	
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC	217448719	CCOCLNLUAJFZQB-PQNGQFLHSA-N	550.480	3.580	5	50	KHBA	
CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	2905383	JFSFMVWCHRHEFC-INIZCTEOSA-N	504.783	3.966	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	2914280	RMCJKDSQDSJPRA-LWUPDDLQSA-N	545.573	3.975	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	3001875	ACRZJAXYKNRHCJ-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
O=c1/c(=C/c2ccccc2[N+](=O)[O-])sc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3c(=O)n12	1875320443	DKEMQJHDKBDZTJ-HKWRFOASSA-N	505.515	3.849	5	50	KHBA	
Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1	8454783	IBDAGWQIDOGNGC-SKBVVQJISA-N	537.536	3.574	5	50	KHBA	
COc1ccc(NC(=O)C(=O)Cc2nc3cc([N+](=O)[O-])ccc3nc2C(=O)Nc2ccccc2OC)cc1	25574377	PNRCNMPOISVJCQ-UHFFFAOYSA-N	515.482	3.558	5	50	KHBA	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1	245240508	YBOGDGXWQYJNPS-GRDDUQFASA-N	553.962	3.788	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	8425855	LBRDYLUQCPHTQF-FQKMCRJQSA-N	603.609	3.900	5	50	KHBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	245310697	JYCMFGODEBIGFI-DNHJLFCISA-N	535.560	3.593	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2917049	HIKULNUPUUJEBH-VVNKCDPRSA-N	559.556	3.695	5	50	KHBA	
O=C(N[C@@H](NC(=S)NCc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	22205154	AKBVAGPQJCDZPU-HNNXBMFYSA-N	506.755	3.593	5	50	KHBA	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	217347796	UYWITWSRZWNZHO-DNVJHFABSA-N	520.454	3.571	5	50	KHBA	
CCCC(=O)OC[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC	238735619	MJNIWUJSIGSWKK-FOUYOVOOSA-N	656.733	3.680	5	50	KHBA	endogenous,in-man
N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCCOC(=O)c1cccc([N+](=O)[O-])c1	334158123	RQGMHSSJOXOPLY-UHFFFAOYSA-N	531.550	3.937	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccccc1	2063034	HRZVRVYCGLGSFD-GJFKPFFXSA-N	545.573	3.975	5	50	KHBA	
C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCCNC(=O)Cn3cc([N+](=O)[O-])cn3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1	1848443195	YRURHAMOFADIBP-HFZDXXHNSA-N	705.721	3.868	5	50	KHBA	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1	9260859	NFTZJICERZHMAK-UHFFFAOYSA-N	518.555	3.845	5	50	KHBA	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1	2837711	MHEXFODSCMTNGN-UHFFFAOYSA-N	533.408	3.938	5	50	KHBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C	9262280	DUNKRCIKMZKGEK-UHFFFAOYSA-N	508.482	3.963	5	50	KHBA	
C=CS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(OC)c1	3142233	VRLYHNRALOQBFH-KRWDZBQOSA-N	567.860	3.933	5	50	KHBA	
COc1ccc2[nH]cc(CCNC(=O)[C@H]3Cc4cc([N+](=O)[O-])ccc4N4C[C@H]5C[C@@H](Cn6c5cccc6=O)[C@@H]34)c2c1	1772491401	MPKNIDPDTFNMHO-ZQMAHSEASA-N	553.619	3.770	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100534390	LIJFFEZUEJTSFG-MFCBUNOESA-N	605.625	3.992	5	50	KHBA	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(c4ccc(Cl)cc4)C(=O)N=C3O)[C@H]2C1	245328682	WJAOEJLUKWIAFO-NTKDMRAZSA-N	527.921	3.561	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2911906	PNINCPFIYKYRRV-PLQXQRLBSA-N	559.556	3.695	5	50	KHBA	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)CC1	1857800242	WLJMJHHEVOLZBX-UHFFFAOYSA-N	526.502	3.777	5	50	KHBA	
O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	9581335	KTLUFJFCSIZGCN-UHFFFAOYSA-N	508.284	3.894	5	50	KHBA	
CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1[N+](=O)[O-]	16399373	ODDDKWYFKGCVSH-UHFFFAOYSA-N	520.011	3.832	5	50	KHBA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3[N+](=O)[O-])c2=O)=N1	16700621	BTPQWZKJHNFIPA-XOYGFPHKSA-N	517.588	3.948	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	102788789	SCGVGNZBLCFBBM-XPCGLTFESA-N	560.544	3.875	5	50	KHBA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	9971646	PEAWPTPYPPXRKU-UHFFFAOYSA-N	500.318	3.949	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc([N+](=O)[O-])cc5Cl)o4)[C@@H]3SC2)s1	150385878	WYCIBBXVFUEMMD-UWJYYQICSA-N	624.078	3.725	5	50	KHBA	
COc1cc2c(cc1OC)[C@@H](NC(=O)[C@@H]1Cc3cc([N+](=O)[O-])ccc3N3C[C@H]4C[C@H](Cn5c4cccc5=O)[C@@H]13)CC2	888088569	GGCHTYKOMOXBTO-CKMSUEPVSA-N	556.619	3.742	5	50	KHBA	
CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	2905384	JFSFMVWCHRHEFC-MRXNPFEDSA-N	504.783	3.966	5	50	KHBA	
CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1	12381874	BGMXCFCMPPMLIQ-UHFFFAOYSA-N	515.998	3.642	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	100838296	KZKOVPVNDXXTNY-KEQCBNTKSA-N	589.582	3.510	5	50	KHBA	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2)C[C@H](C)O1	8757409	FEGLZQQIJXJNDN-GJZGRUSLSA-N	502.574	3.769	5	50	KHBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	226914582	ONWBJBXHISTEDI-XZSZPMDUSA-N	535.560	3.593	5	50	KHBA	
Cc1cc([C@H](C)n2cc(C3(O)CN(C(=O)c4ccc(-n5nnc6ccccc65)c([N+](=O)[O-])c4)C3)nn2)ccc1Br	2325835448	LLRFKWGOBUYXSB-KRWDZBQOSA-N	603.437	3.944	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	2987552	DZYONZWQNQEQPJ-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1	225497881	YKBYYBPTMLBUBW-JOCHJYFZSA-N	500.558	3.506	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2997350	RHGFOECFQCQVMF-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1N1CCN(c2ccccc2)CC1	9971814	QHBJURUMQXZPKU-UHFFFAOYSA-N	525.606	3.571	5	50	KHBA	
O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	16399418	VMALVDIZMKVVRB-UHFFFAOYSA-N	504.528	3.761	5	50	KHBA	
Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2c1	6244836	RJBQTGOJBJFLBE-UHFFFAOYSA-N	531.594	3.969	5	50	KHBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	106027364	LFWAIMPAGRYFCD-HNNXBMFYSA-N	522.754	3.924	5	50	KHBA	
COC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)ccc1Cl	1121179	XTISHFYLTUGRNZ-UHFFFAOYSA-N	503.920	3.869	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccccc1OC	6489167	MSAUMRQDGNWZFA-KMBIYUNPSA-N	575.599	3.984	5	50	KHBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	13896590	FDFOJZBIARVUFE-UHFFFAOYSA-N	501.517	3.698	5	50	KHBA	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	253488095	WXKOUNVIDBHIPP-ASDGIDEWSA-N	538.516	3.549	5	50	KHBA	
COCCN(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	888105640	HDHJVXUULYQTGH-ZRMXPLDESA-N	589.737	3.661	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc([N+](=O)[O-])cc5Cl)o4)[C@H]3SC2)s1	150385877	WYCIBBXVFUEMMD-LAUBAEHRSA-N	624.078	3.725	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	8425854	LBRDYLUQCPHTQF-CRCYZHLCSA-N	603.609	3.900	5	50	KHBA	
O=C(Nc1nc2ccccc2s1)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104161658	MAJNRQCSURKHJR-IBGZPJMESA-N	530.478	3.688	5	50	KHBA	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1	253488098	WXKOUNVIDBHIPP-RSYZFUPGSA-N	538.516	3.549	5	50	KHBA	
Cc1nc([N+](=O)[O-])c(N2CCN(c3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)CC2)n1Cc1ccccc1	8437367	CQRSXJLZAPAOLA-UHFFFAOYSA-N	516.562	3.936	5	50	KHBA	
CC(C)C[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	150352600	VIJDOWIGLQWTPK-AWCRTANDSA-N	691.742	3.809	5	50	KHBA	
CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc23)CC1	8754446	DDAQLHWENYSAJJ-UHFFFAOYSA-N	518.657	3.787	5	50	KHBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1	245227336	CSPYZJPYMMHLHI-CAOCKLPOSA-N	557.954	3.919	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2917149	UBBDFUPRMAWRLR-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	245238638	XITGCIPGHFKDAW-DAENHEPBSA-N	641.725	3.930	5	50	KHBA	
Cc1cc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1	2952620	BETQHPRDVSIQKH-UHFFFAOYSA-N	506.518	3.721	5	50	KHBA	
Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C	2838169	PCVLEZYDGGTJCX-UHFFFAOYSA-N	580.408	3.606	5	50	KHBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1	59611929	MEFUYIHNUNKTHO-XMMPIXPASA-N	544.611	3.905	5	50	KHBA	
CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1	3623194	FEAAEVWQTXXDMD-QGZVFWFLSA-N	519.304	3.897	5	50	KHBA	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)OCC(=O)c1ccc([N+](=O)[O-])cc1	169618822	XVWLXGLFKPMAFE-YDOWWZDFSA-N	591.014	3.767	5	50	KHBA	
CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	1209532	DJMKUWQRANTFEW-UHFFFAOYSA-N	515.544	3.845	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1	9334997	MGUSCCPXVFAJDC-NLZIUFDSSA-N	515.547	3.967	5	50	KHBA	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	2842084	RWZLCWOCQPLETE-UHFFFAOYSA-N	500.558	3.921	5	50	KHBA	
Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-]	8642713	GAYNZZHEYSWPDJ-UHFFFAOYSA-N	529.431	3.692	5	50	KHBA	aggregator
COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1	100376212	JTWINKSSYMITOI-QHHAFSJGSA-N	551.737	3.584	5	50	KHBA	
Cc1sc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)nc1-c1ccccc1	2837591	LBUZXDVWWCZGIK-UHFFFAOYSA-N	523.600	3.816	5	50	KHBA	
Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-]	8682718	VQAXMFWLJOPZBJ-UHFFFAOYSA-N	510.601	3.539	5	50	KHBA	aggregator
CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCNC(=O)c3ccccc3O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	150502467	ILICHIULUMTZPV-HKBQPEDESA-N	686.674	3.867	5	50	KHBA	
CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N4[C@H]5C(=O)N(c6ccc(OCC)cc6[N+](=O)[O-])C(=O)[C@H]5[C@@H](c5ccco5)N4[C@H]3C2=O)c([N+](=O)[O-])c1	823370499	YACUAGLFQFVQHZ-RWJWSVIKSA-N	712.628	3.931	5	50	KHBA	
COc1ccccc1NC(=S)N[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	3103694	FIYWOZONEIZVIU-HNNXBMFYSA-N	522.754	3.924	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2921024	YURTYBXJHHXJBZ-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1	16276415	LHWQLQUEGFMAIW-UHFFFAOYSA-N	514.991	3.792	5	50	KHBA	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	255976862	HNSVYXUELBPFEO-YGOYIFOWSA-N	569.659	3.849	5	50	KHBA	
CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	2682852	MQKWFGKVKUDMJR-MRXNPFEDSA-N	504.783	3.966	5	50	KHBA	
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1	230058289	ZXLRVMZOFLKKEY-PWUYWRBVSA-N	584.614	3.734	5	50	KHBA	
O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21	169295270	NUSQOFAKCBLANB-UHFFFAOYSA-N	834.808	3.856	5	50	KHBA	
COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	2852617	GXZOFQZTLGSCEE-UHFFFAOYSA-N	563.972	3.886	5	50	KHBA	
COc1ccc(OC)c(NC(=O)C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]2OC(=O)c3ccccc32)c1	100721762	BMJRFHXGIAGDBO-ZJSXRUAMSA-N	504.451	3.530	5	50	KHBA	
O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2	886024647	XJDSZEAUPVRLPM-PKOBYXMFSA-N	513.506	3.555	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	100838298	KZKOVPVNDXXTNY-JAYSWQADSA-N	589.582	3.510	5	50	KHBA	
COc1ccc(NC(=S)N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3014913	JTSNUSOHWMISPC-HNNXBMFYSA-N	522.754	3.924	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100534386	LIJFFEZUEJTSFG-SUAMDDGLSA-N	605.625	3.992	5	50	KHBA	
Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)cc1	16663386	NPAHIXYOTLXWOG-UHFFFAOYSA-N	500.445	3.563	5	50	KHBA	
COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)OC)c1	101022643	RZJIAAZRRKQNPF-UHFFFAOYSA-N	550.476	3.958	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC	103447199	ICADBHRTCFFFBV-KMBIYUNPSA-N	575.599	3.984	5	50	KHBA	
CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12	226844247	MUGYCUANFKTYIF-CAFXQFFASA-N	555.978	3.938	5	50	KHBA	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2cccc([N+](=O)[O-])c2)cc1	1132694	PUWMXKPRRBGIPT-UHFFFAOYSA-N	510.572	3.875	5	50	KHBA	
O=C1N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1	14944809	GIGRYAROVNOOBB-YWEHKCAJSA-N	511.538	3.951	5	50	KHBA	
CCOc1ccc2nc(NC(=O)C(=O)[C@@H]3C(=O)N(C(=O)c4ccc([N+](=O)[O-])cc4)N=C3c3ccccc3)sc2c1	100721537	WOPRSUDLAPVTKY-OAQYLSRUSA-N	557.544	3.814	5	50	KHBA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1	230070930	CSPYZJPYMMHLHI-ICDZXHCJSA-N	557.954	3.919	5	50	KHBA	
CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(OC(=O)c3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150663659	LMBCXJKSONXICR-PDRHZMIISA-N	737.667	3.797	5	50	KHBA	
CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N4[C@H]5C(=O)N(c6ccc(OCC)cc6[N+](=O)[O-])C(=O)[C@H]5[C@H](c5ccco5)N4[C@@H]3C2=O)c([N+](=O)[O-])c1	823370478	YACUAGLFQFVQHZ-BJSMOIIYSA-N	712.628	3.931	5	50	KHBA	
CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1	16474370	SUVTZPBZQRWYSP-UHFFFAOYSA-N	515.998	3.786	5	50	KHBA	
O=C1[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@H]4[C@H](c4ccccc4)N3[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	170620848	XDTSPGFPZHLZET-NHODMIADSA-N	644.600	3.948	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2055779	QBXNCKHLUXMIDQ-GJFKPFFXSA-N	545.573	3.975	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2914513	LWLAJBKALIWORQ-ZFWDJNJRSA-N	589.582	3.704	5	50	KHBA	
COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccccc1	59586557	AMOZZGGPBFBHAO-BQYQJAHWSA-N	521.267	3.746	5	50	KHBA	
CCn1cc(Cl)c(-c2nnc(SCC(=O)Nc3cc(OC)cc([N+](=O)[O-])c3)n2C[C@H]2CCCO2)n1	13959903	WCKPIEJGNVPAPN-OAHLLOKOSA-N	521.987	3.642	5	50	KHBA	
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ccccc3)CC2)c(OC)c1	16285925	BOZKMBHUTPKPQS-UHFFFAOYSA-N	519.558	3.625	5	50	KHBA	
Cc1c(C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	59826373	LGQKHVUUFJTXGD-UHFFFAOYSA-N	570.562	3.984	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4cc(F)ccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	8455239	DWRIEORQIPRZGB-JGTYQCAFSA-N	549.536	3.628	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	2289512	RTCJFSJNEBTSPF-YMSBRDKKSA-N	531.546	3.585	5	50	KHBA	
N=c1nc(COC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)nc(Nc2ccc(F)cc2)[nH]1	2325879143	KAMIZJDMLRYEIT-UHFFFAOYSA-N	573.950	3.886	5	50	KHBA	
CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1	100419167	LEXHJVIOSOYNCR-CMDGGOBGSA-N	535.294	3.724	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1OC	6489244	YSRUXPRVGGROKM-XSZPGNIMSA-N	545.573	3.975	5	50	KHBA	
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc(OC)c1	59587130	QKHCJSJLAAKBBI-UHFFFAOYSA-N	537.548	3.764	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1	2912638	XENDAYDQKSLXPR-DLBLZJNESA-N	515.547	3.967	5	50	KHBA	
CCCC(=O)OC[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC	11616634	MJNIWUJSIGSWKK-QEGDFHJFSA-N	656.733	3.680	5	50	KHBA	endogenous,in-man
COc1ccc(NC(=S)N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3014916	JTSNUSOHWMISPC-OAHLLOKOSA-N	522.754	3.924	5	50	KHBA	
CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1	473113885	KORKKQLDGMHNKO-UHFFFAOYSA-N	500.499	3.581	5	50	KHBA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1	16700619	IRHXBWAMBIFCST-YJADQXIJSA-N	517.588	3.948	5	50	KHBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	227240780	UYWITWSRZWNZHO-YTFSRNRJSA-N	520.454	3.571	5	50	KHBA	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c([N+](=O)[O-])cnc3C)n2-c2ccccc2)cc1	12411058	FHBVVGVKBIRSJO-UHFFFAOYSA-N	521.559	3.636	5	50	KHBA	
CC1(C)CCc2c(cc(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)c3c4c(c(=O)oc23)CCCC4)O1	1772492849	VBQVAIKCGVLKJV-ROUUACIJSA-N	575.618	3.870	5	50	KHBA	
COc1cc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC	253471352	PZPIKWFOFSACEY-OAHLLOKOSA-N	502.451	3.888	5	50	KHBA	
COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1	59608044	DTLTYBYPUSEETN-CLTKARDFSA-N	551.737	3.996	5	50	KHBA	
O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-]	19849913	CMAALOWOWDRXFH-UHFFFAOYSA-N	505.962	3.729	5	50	KHBA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1	59596456	NGDUPLZFDRCGJL-UHFFFAOYSA-N	542.633	3.799	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2075552	ZAMVEBBOSFERPH-LWUPDDLQSA-N	545.573	3.975	5	50	KHBA	
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1	59587193	QLPMYHKABOBIOD-UHFFFAOYSA-N	533.585	3.621	5	50	KHBA	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2cccc([N+](=O)[O-])c2)cc1	16294194	GOIBVMADANKOEL-UHFFFAOYSA-N	512.563	3.586	5	50	KHBA	
Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1	2838366	ZKGUEXJGSNWPJO-UHFFFAOYSA-N	509.573	3.508	5	50	KHBA	
CCCCc1nn2c(=O)cc(N3CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nc2s1	5946671	MESVENFGOJWQDM-UHFFFAOYSA-N	527.485	3.655	5	50	KHBA	
CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC(C)C)CC1	25560877	KQVAQOIZCIZVOB-UHFFFAOYSA-N	500.508	3.676	5	50	KHBA	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]21	245253586	IJLFQOBZQZOIQU-SZZGLDKGSA-N	616.583	3.561	5	50	KHBA	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	4534340	HNSVYXUELBPFEO-VEXUSMLFSA-N	569.659	3.849	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2918529	SVJMRWHVVLLNIL-LWUPDDLQSA-N	545.573	3.975	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	8425875	CVNJVLFGXJRSCB-GVMLUORFSA-N	573.583	3.892	5	50	KHBA	
COc1ccc2[nH]cc(CCNC(=O)[C@@H]3Cc4cc([N+](=O)[O-])ccc4N4C[C@H]5C[C@@H](Cn6c5cccc6=O)[C@H]34)c2c1	1772491398	MPKNIDPDTFNMHO-MDWABLNUSA-N	553.619	3.770	5	50	KHBA	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1	14186281	MKORVUDQPKOBFL-UHFFFAOYSA-N	507.546	3.522	5	50	KHBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1c(F)c(F)cc(F)c1F	245239381	IFOHPAZUEJTUSB-CYSDGLOUSA-N	595.469	3.822	5	50	KHBA	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)OCC(=O)c1ccc([N+](=O)[O-])cc1	169618824	XVWLXGLFKPMAFE-GWIYSAMLSA-N	591.014	3.767	5	50	KHBA	
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)c1	4558431	AEEUDTDRRITHDM-UHFFFAOYSA-N	618.627	3.937	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccccc1	2063036	HRZVRVYCGLGSFD-LWUPDDLQSA-N	545.573	3.975	5	50	KHBA	
O=C1c2cc(S(=O)(=O)n3cnc4ccccc43)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)n1cnc3ccccc31)cc2[N+](=O)[O-]	5314201	SQULPHMFQJQQCD-UHFFFAOYSA-N	630.576	3.888	5	50	KHBA	
COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1OC	100302236	HZOFTFOJXBKLKF-KRWDZBQOSA-N	521.810	3.954	5	50	KHBA	
COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	1787091	VXBMWJAKFLOHPB-INIZCTEOSA-N	505.767	3.794	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	2997360	LKYMSZSGILHGAT-GMPUOFRTSA-N	529.574	3.868	5	50	KHBA	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	1206657	FKHZTNMFECUNJN-UHFFFAOYSA-N	541.294	3.907	5	50	KHBA	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	4534342	HNSVYXUELBPFEO-WDJPJFJCSA-N	569.659	3.849	5	50	KHBA	
COc1ccc(NC(=S)N[C@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100302243	ANBIGUWHYKPHQQ-SFHVURJKSA-N	551.836	3.962	5	50	KHBA	
CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	9191304	GTCYUMMVDIFMDO-UHFFFAOYSA-N	510.572	3.815	5	50	KHBA	
CCOC(=O)C[C@H](NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1	3623192	FEAAEVWQTXXDMD-KRWDZBQOSA-N	519.304	3.897	5	50	KHBA	
COc1ccc2nc(NC(=O)C(=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])N=C3c3ccccc3)sc2c1	104161677	LDROLJWNPCYBFJ-HXUWFJFHSA-N	560.504	3.696	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2911862	AEMFMPILUWJUHX-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
COc1ccc(OC)c(NC(=O)C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c1	100721766	BMJRFHXGIAGDBO-QPPBQGQZSA-N	504.451	3.530	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(SC)cc1	103598280	ZWZSPEULUVCAPB-JYWRCUDFSA-N	590.477	3.897	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1OC	6489261	YSRUXPRVGGROKM-XXMKCSCWSA-N	545.573	3.975	5	50	KHBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC	137710824	XAXMTCRQCXFDSX-SGIRGMQISA-N	519.510	3.667	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	1867523	KHVYAHMGLHLODJ-FCKOQQNDSA-N	515.547	3.967	5	50	KHBA	
COC(=O)c1cc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)ccc1Cl	16194051	UKIMNCCYEAZWBC-UHFFFAOYSA-N	503.920	3.869	5	50	KHBA	
Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)CC2)cc1	12855201	ANPXBIYJIYBYPW-UHFFFAOYSA-N	529.597	3.955	5	50	KHBA	
COc1ccc(N2C(=O)[C@@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1	245238359	LOZVVQPETWJOAU-VQQMMKBISA-N	528.612	3.518	5	50	KHBA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O	101130743	GBVGLZHKVXBTFB-DJTCXORXSA-N	579.631	3.667	5	50	KHBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104161664	SMFZLPVSEHAECT-IBGZPJMESA-N	552.843	3.640	5	50	KHBA	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2)C[C@@H](C)O1	8757411	FEGLZQQIJXJNDN-HUUCEWRRSA-N	502.574	3.769	5	50	KHBA	
CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1	20214776	BTNCLXYYEWCWMG-UHFFFAOYSA-N	505.630	3.584	5	50	KHBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	2984758	XGHUZAFEOJZJSR-UHFFFAOYSA-N	512.363	3.959	5	50	KHBA	
O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	16385337	QYYWZQSJWNINNZ-UHFFFAOYSA-N	509.788	3.810	5	50	KHBA	
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@H]43)C2=O)cc1	230045689	QDMPLIBLICXHAK-SVEHJYQDSA-N	576.009	3.773	5	50	KHBA	
CCOc1ccc2nc(NC(=O)C(=O)[C@H]3C(=O)N(C(=O)c4ccc([N+](=O)[O-])cc4)N=C3c3ccccc3)sc2c1	100721535	WOPRSUDLAPVTKY-NRFANRHFSA-N	557.544	3.814	5	50	KHBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	101920116	SZEMWBRBZWPWAL-BMHXQBNDSA-N	514.321	3.949	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1	103598276	ZWZSPEULUVCAPB-JZVSFUAJSA-N	590.477	3.897	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	2914276	RMCJKDSQDSJPRA-GJFKPFFXSA-N	545.573	3.975	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	2997358	LKYMSZSGILHGAT-BQKWAYIGSA-N	529.574	3.868	5	50	KHBA	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@@H]3c2ccco2)c([N+](=O)[O-])c1	823370504	YACUAGLFQFVQHZ-XBSCKGQLSA-N	712.628	3.931	5	50	KHBA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1	16700609	ZNZLGOUXNZLUPT-YJADQXIJSA-N	517.588	3.948	5	50	KHBA	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21	253487630	MVRFQLHSZBCHKP-YWYGCRHHSA-N	501.326	3.641	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2913805	XYVGGXXFOCKMCR-VVNKCDPRSA-N	559.556	3.695	5	50	KHBA	
COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	13482431	FNIYOWZFPWKUKX-MRXNPFEDSA-N	505.767	3.794	5	50	KHBA	
O=C(Nc1ccc(Br)cc1)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194458	OHUFAPXMEXMZKR-LJQANCHMSA-N	552.297	3.840	5	50	KHBA	
COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC	227231529	AUPKVTVKRJZIBP-RBZQAINGSA-N	505.483	3.672	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2997217	ODYFSOOJYLSSHJ-ZFWDJNJRSA-N	589.582	3.704	5	50	KHBA	
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	2864348	SMYPNJSIFGKCIL-UHFFFAOYSA-N	512.363	3.959	5	50	KHBA	
Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)N(C)c3ccc([N+](=O)[O-])cc32)c(=O)n(-c2ccccc2)n1C	4010338	QEWQCSSVVZCUPW-UHFFFAOYSA-N	564.602	3.501	5	50	KHBA	
COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)Nc1ccccc1F	25573839	QDTWARZGXPJNNK-UHFFFAOYSA-N	503.446	3.688	5	50	KHBA	
O=c1c2cc(I)cc(I)c2ncn1Cc1ccc([N+](=O)[O-])cc1	4577456	LKQUNZUXYGJQTA-UHFFFAOYSA-N	533.063	3.562	5	50	KHBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	230020014	XITGCIPGHFKDAW-TVHMHBBUSA-N	641.725	3.930	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1	2912633	XENDAYDQKSLXPR-FCKOQQNDSA-N	515.547	3.967	5	50	KHBA	
O=C1[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@H]4[C@H](c4ccccc4)N3[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	170620846	XDTSPGFPZHLZET-BJSMOIIYSA-N	644.600	3.948	5	50	KHBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC	137590770	KKFMYAGUTRVVBW-WMTXJRDZSA-N	505.483	3.672	5	50	KHBA	
Cc1nn(-c2cc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	59617223	CSENQOXTSCYSOB-UHFFFAOYSA-N	584.452	3.876	5	50	KHBA	
COc1ccc(OC)c(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	2856737	BKORWQBJOUSHOB-UHFFFAOYSA-N	545.570	3.772	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2997219	ODYFSOOJYLSSHJ-NFYDWNOTSA-N	589.582	3.704	5	50	KHBA	
COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)cc3OC)ncn2c1C(=O)c1ccc([N+](=O)[O-])cc1	19891470	ZLBLKBHGYGYMKS-UHFFFAOYSA-N	519.466	3.731	5	50	KHBA	
COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N([C@@H]4SC(=S)N(C)C4(C)C)O[C@H]3C2=O)cc1	229976111	FYFGMSMMCSNIJQ-JZJXAQOMSA-N	528.612	3.518	5	50	KHBA	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c(C)c1	8682442	JOFQDKRPFGYGIH-UHFFFAOYSA-N	546.627	3.726	5	50	KHBA	
COCCn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	17527545	BGSYIWUXMMEXSF-UHFFFAOYSA-N	532.351	3.786	5	50	KHBA	
COc1ccc(CC(=O)N[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1OC	1233012	JOQKUDMPZJJWRY-QGZVFWFLSA-N	521.810	3.954	5	50	KHBA	
CCOc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1	16393990	LOFGEZCMPKACKF-UHFFFAOYSA-N	503.508	3.975	5	50	KHBA	
COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2	253471799	ZWUCCNKSMPHUEO-ZDUSSCGKSA-N	516.434	3.608	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2918526	SVJMRWHVVLLNIL-GJFKPFFXSA-N	545.573	3.975	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	33400210	KHVYAHMGLHLODJ-WLGHQHAYSA-N	515.547	3.967	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	101131049	HZPMGZMPJCECPD-KMBIYUNPSA-N	573.583	3.892	5	50	KHBA	
COc1ccc(OC)c(NC(=O)C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]2OC(=O)c3ccccc32)c1	100721756	BMJRFHXGIAGDBO-XUZZJYLKSA-N	504.451	3.530	5	50	KHBA	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]21	245253585	IJLFQOBZQZOIQU-SOWCFKJTSA-N	616.583	3.561	5	50	KHBA	
Cc1coc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c(C)c3cc12	409413245	GRJOTLQOUVEDBO-DLBZAZTESA-N	503.511	3.723	5	50	KHBA	biogenic
Cc1nn(-c2ccccc2)c(OC(=O)c2ccc3c(c2)OCO3)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	1050283	OXCBVAKQTOYXQS-UHFFFAOYSA-N	507.480	3.870	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	53292017	HZPMGZMPJCECPD-GVMLUORFSA-N	573.583	3.892	5	50	KHBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	106027366	LFWAIMPAGRYFCD-OAHLLOKOSA-N	522.754	3.924	5	50	KHBA	
CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	100208155	SZKRNAVXEHFZTD-UHFFFAOYSA-N	527.555	3.923	5	50	KHBA	
CCOC(=O)c1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2	12860701	SKXKINDGCPNEDL-UHFFFAOYSA-N	518.617	3.675	5	50	KHBA	
COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)c1	137924042	IYPKSYLBKIZAPC-KMDXXIMOSA-N	505.483	3.672	5	50	KHBA	
O=C(Nc1ccc(Br)cn1)c1cccc(NC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)c1	1875351923	NPWVZNXBZNRYDL-UHFFFAOYSA-N	508.292	3.838	5	50	KHBA	
Cc1coc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c(C)c3cc12	1772493159	GRJOTLQOUVEDBO-IRXDYDNUSA-N	503.511	3.723	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2912040	GBFXFYYIIWOYFY-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
CC1CCN(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)N4CCC(C)CC4)cc2[N+](=O)[O-])C3=O)CC1	6461804	IYLLFSZXKVREFP-UHFFFAOYSA-N	592.652	3.556	5	50	KHBA	
O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	12860571	OTLPURFVSXYEDM-UHFFFAOYSA-N	502.571	3.973	5	50	KHBA	
CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCNC(=O)c3ccccc3O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	150502473	ILICHIULUMTZPV-WJOKGBTCSA-N	686.674	3.867	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5cc([N+](=O)[O-])ccc5Cl)o4)[C@@H]3SC2)s1	150385882	YRDDWFKRJXETEX-UWJYYQICSA-N	624.078	3.725	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1ccccc1OC	6489170	MSAUMRQDGNWZFA-GVMLUORFSA-N	575.599	3.984	5	50	KHBA	
Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	253488057	WDALTZNCUKCDTI-VZTBDOQQSA-N	508.534	3.918	5	50	KHBA	
CCOc1ccc2[nH]c(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)nc2c1	6278458	PXITTXISENHYDE-UHFFFAOYSA-N	519.586	3.890	5	50	KHBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1OC	59602997	YNTMZFVAKVUBKY-UHFFFAOYSA-N	538.626	3.686	5	50	KHBA	
CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2[N+](=O)[O-])C1	225494835	DMEYHAGLJCTLQF-QFIPXVFZSA-N	518.548	3.645	5	50	KHBA	
O=c1/c(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2nc3ccccc3n12	6460729	IHBKHIUBTPCDMQ-UDWIEESQSA-N	558.391	3.895	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	102788785	SCGVGNZBLCFBBM-MGSPXPDISA-N	560.544	3.875	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	33400212	KHVYAHMGLHLODJ-NLZIUFDSSA-N	515.547	3.967	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC	103447203	ICADBHRTCFFFBV-GVMLUORFSA-N	575.599	3.984	5	50	KHBA	
Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)c(C)c1	229906411	CONUQGWPWRTELW-ABYGYWHVSA-N	525.565	3.732	5	50	KHBA	
CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	100702878	VQJMQGCHRIEFPX-UHFFFAOYSA-N	543.554	3.623	5	50	KHBA	
CCOc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59651763	VTLHWWCWUGZAKN-UHFFFAOYSA-N	545.570	3.853	5	50	KHBA	
CCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCC)CC1	43190975	YTGPZYJGOZVLFZ-UHFFFAOYSA-N	500.508	3.679	5	50	KHBA	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2)C[C@@H](C)O1	15767991	FEGLZQQIJXJNDN-GASCZTMLSA-N	502.574	3.769	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2917154	UBBDFUPRMAWRLR-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
O=C(O)CCc1cc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3cc(CCC(=O)O)c(=O)cc-3oc2cc1O	64625148	DKROGDOAOXDINY-UHFFFAOYSA-N	520.446	3.701	5	50	KHBA	in-vitro
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1OC	651242	UQRMWKYQCRDEBZ-UHFFFAOYSA-N	507.503	3.754	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2911909	PNINCPFIYKYRRV-VVNKCDPRSA-N	559.556	3.695	5	50	KHBA	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccc([N+](=O)[O-])c2)cc1	59595950	BPNGWGBHXOZCQW-UHFFFAOYSA-N	535.582	3.535	5	50	KHBA	
O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1	14944811	GIGRYAROVNOOBB-UFHPHHKVSA-N	511.538	3.951	5	50	KHBA	
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	59768556	RTUBYZCZCRAJLO-UHFFFAOYSA-N	558.638	3.603	5	50	KHBA	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]21	245253584	IJLFQOBZQZOIQU-JTXUKWTJSA-N	616.583	3.561	5	50	KHBA	
O=C(Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1cccs1	16430580	BUACNTIRNMBBEV-UHFFFAOYSA-N	511.585	3.872	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6227678	ZYWYYQRDIHCRNY-KMBIYUNPSA-N	575.599	3.984	5	50	KHBA	
COc1ccc(OC)c(NC(=O)C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c1	100721764	BMJRFHXGIAGDBO-URXFXBBRSA-N	504.451	3.530	5	50	KHBA	
COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1OC	100302233	HZOFTFOJXBKLKF-QGZVFWFLSA-N	521.810	3.954	5	50	KHBA	
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1c(F)cccc1Cl	101177125	AIWLILYIGUPOOP-WKGAAENLSA-N	524.936	3.539	5	50	KHBA	
Cc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)c(C)c1	229906402	CONUQGWPWRTELW-SVEHJYQDSA-N	525.565	3.732	5	50	KHBA	
CCn1cc(Cl)c(-c2nnc(SCC(=O)Nc3cc(OC)cc([N+](=O)[O-])c3)n2C[C@@H]2CCCO2)n1	13959902	WCKPIEJGNVPAPN-HNNXBMFYSA-N	521.987	3.642	5	50	KHBA	
COc1ccc(CCNc2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])cc1OC	59724597	WMGFGYHRAMQQGE-UHFFFAOYSA-N	540.642	3.919	5	50	KHBA	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)cc1	2845211	XSLNFEIITFIILE-UHFFFAOYSA-N	562.626	3.507	5	50	KHBA	
Cc1cnc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	885764928	UAUIUKWPKRJZJV-AOMWZFMUSA-N	765.893	3.637	5	50	KHBA	world
O=C(N[C@H](NC(=S)NCc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	22205152	AKBVAGPQJCDZPU-OAHLLOKOSA-N	506.755	3.593	5	50	KHBA	
CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2[N+](=O)[O-])C1	225494798	DMEYHAGLJCTLQF-JOCHJYFZSA-N	518.548	3.645	5	50	KHBA	
COc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])N(c4ccccc4)O[C@H]3C2=O)cc1	229934135	CKHLVHHWCKKMNB-RBZQAINGSA-N	505.483	3.672	5	50	KHBA	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@@H]2C(C)C)cc1	9290376	OCPIMWDSWLRKQT-OPAMFIHVSA-N	517.633	3.775	5	50	KHBA	
COc1cc2c(cc1OC)[C@H](NC(=O)[C@@H]1Cc3cc([N+](=O)[O-])ccc3N3C[C@H]4C[C@H](Cn5c4cccc5=O)[C@@H]13)CC2	888088570	GGCHTYKOMOXBTO-RZLAFIERSA-N	556.619	3.742	5	50	KHBA	
Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@H]2C(C)C)cc1	52487589	OCPIMWDSWLRKQT-AOMKIAJQSA-N	517.633	3.775	5	50	KHBA	
COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	1787093	VXBMWJAKFLOHPB-MRXNPFEDSA-N	505.767	3.794	5	50	KHBA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](ON([C@@H]4SC(=S)N(C)C4(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1	169616225	LOZVVQPETWJOAU-PSHVLCQKSA-N	528.612	3.518	5	50	KHBA	
CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1	59758379	MGEPFXQMGHDIDI-UHFFFAOYSA-N	554.021	3.562	5	50	KHBA	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]21	245253583	IJLFQOBZQZOIQU-BSCSFOQCSA-N	616.583	3.561	5	50	KHBA	
COc1ccc2nc(NC(=O)C(=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])N=C3c3ccccc3)sc2c1	104161674	LDROLJWNPCYBFJ-FQEVSTJZSA-N	560.504	3.696	5	50	KHBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1c(F)c(F)cc(F)c1F	226366710	IFOHPAZUEJTUSB-NIDLKEISSA-N	595.469	3.822	5	50	KHBA	
O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Br)cc1	169691139	LFODMOSKFXPBHF-OFQRWUPVSA-N	518.370	3.903	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC	6227767	HLZPKIYSQHLFFF-XXMKCSCWSA-N	545.573	3.975	5	50	KHBA	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@H]2CCCN21	253488181	YWNCDVPSHHKFET-YDSTWLSQSA-N	501.326	3.641	5	50	KHBA	
COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	853204	FDPJFGLNFYOSPO-UHFFFAOYSA-N	519.963	3.777	5	50	KHBA	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21	253488180	YWNCDVPSHHKFET-ORQYLMBXSA-N	501.326	3.641	5	50	KHBA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	59603372	CQOYIJOYTDZXGY-UHFFFAOYSA-N	572.665	3.994	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2912043	GBFXFYYIIWOYFY-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
C[N+](C)(C)CCOc1c(I)cc(I)cc1I	101014424	NEPCFRYGYDGZQU-UHFFFAOYSA-N	557.959	3.585	5	50	KHBA	
COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c([N+](=O)[O-])c2)cc1	16399997	ANBMPXURDRVUHW-UHFFFAOYSA-N	518.482	3.652	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4cc(F)ccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	8455240	DWRIEORQIPRZGB-LYRGBEMXSA-N	549.536	3.628	5	50	KHBA	
CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)c5ccccc5c4=O)c3)CC2)c1	9891916	ANDJBJIHTMPBOD-UHFFFAOYSA-N	513.554	3.963	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	8425929	KNPKVYKSRQTSNF-FQKMCRJQSA-N	603.609	3.900	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1	8836231	MGUSCCPXVFAJDC-WLGHQHAYSA-N	515.547	3.967	5	50	KHBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	101145084	SZEMWBRBZWPWAL-MFRYECHYSA-N	514.321	3.949	5	50	KHBA	
CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(OC(=O)c3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150663660	LMBCXJKSONXICR-BDOIURIFSA-N	737.667	3.797	5	50	KHBA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3[N+](=O)[O-])c2=O)=N1	16700624	BTPQWZKJHNFIPA-YJADQXIJSA-N	517.588	3.948	5	50	KHBA	
Cc1nn(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	59738612	IWVDBZPFHDFQFI-UHFFFAOYSA-N	540.001	3.767	5	50	KHBA	
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@H]43)C2=O)cc1	230045697	QDMPLIBLICXHAK-ABYGYWHVSA-N	576.009	3.773	5	50	KHBA	
O=C1c2cc(S(=O)(=O)NC3CCCCC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NC1CCCCC1)cc2[N+](=O)[O-]	8626852	JFWGYRZOZFWFAF-UHFFFAOYSA-N	592.652	3.936	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	2987329	YHJZDYFMIJCTFB-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC	253471351	PZPIKWFOFSACEY-HNNXBMFYSA-N	502.451	3.888	5	50	KHBA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	16610295	KRMJZKIHICLIET-SFHVURJKSA-N	510.572	3.957	5	50	KHBA	
CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)c(OC)c4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1	229932425	PHDVXTXVVOLFOG-RBZQAINGSA-N	505.483	3.759	5	50	KHBA	
CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2s1	59626850	LGDOXGQCKQPTTQ-UHFFFAOYSA-N	528.616	3.907	5	50	KHBA	
CC(C)OC(=O)c1c(NC(=O)c2cc3nc(-c4nn(C)cc4[N+](=O)[O-])ccn3n2)sc2c1CCCC2	13961197	AWJDDPAQRYKYRF-UHFFFAOYSA-N	509.548	3.796	5	50	KHBA	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccc(F)cc2)cc1	2882225	MSZFWXQXHILRCC-UHFFFAOYSA-N	503.508	3.975	5	50	KHBA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1	16700605	ZNZLGOUXNZLUPT-XOYGFPHKSA-N	517.588	3.948	5	50	KHBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	1126965	DBMLKCXBZMBAQG-UHFFFAOYSA-N	515.544	3.763	5	50	KHBA	
CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1	40861018	DGBKNTVAKIFYNU-UHFFFAOYSA-N	505.532	3.561	5	50	KHBA	in-vitro
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1	2066092	MQNKEQNVGQROJJ-UHFFFAOYSA-N	598.505	3.937	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	100838293	WCPYZKUGAMYPRD-KEQCBNTKSA-N	589.582	3.510	5	50	KHBA	
O=C(c1ccc(I)c([N+](=O)[O-])c1)c1ccc(I)c([N+](=O)[O-])c1	29492016	SCBSJDSCYUMSHS-UHFFFAOYSA-N	524.008	3.943	5	50	KHBA	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1	226939189	YBOGDGXWQYJNPS-XSKUOYIVSA-N	553.962	3.788	5	50	KHBA	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	255976861	HNSVYXUELBPFEO-IGKWTDBASA-N	569.659	3.849	5	50	KHBA	
CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	59603346	BQBXZDPGQBYXMY-UHFFFAOYSA-N	570.624	3.976	5	50	KHBA	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@H]3C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	253488097	WXKOUNVIDBHIPP-KEVKATSASA-N	538.516	3.549	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2987331	YHJZDYFMIJCTFB-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8425874	CVNJVLFGXJRSCB-KMBIYUNPSA-N	573.583	3.892	5	50	KHBA	
COc1ccc2[nH]cc(CCNC(=O)[C@H]3Cc4cc([N+](=O)[O-])ccc4N4C[C@H]5C[C@@H](Cn6c5cccc6=O)[C@H]34)c2c1	1772491400	MPKNIDPDTFNMHO-ONNABYIQSA-N	553.619	3.770	5	50	KHBA	
C=CS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(OC)c1	3142234	VRLYHNRALOQBFH-QGZVFWFLSA-N	567.860	3.933	5	50	KHBA	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	15218291	BHPAXOCBNZAKTM-UHFFFAOYSA-N	501.568	3.735	5	50	KHBA	
Cc1cc(Br)c(NC(=O)COc2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1C	16361426	JTPVCVGWQLFLTF-YVMONPNESA-N	515.320	3.951	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2921019	YURTYBXJHHXJBZ-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1	16700617	IRHXBWAMBIFCST-XOYGFPHKSA-N	517.588	3.948	5	50	KHBA	
O=C1c2cccc3ccc(I)c(c23)C(=O)N1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2898722	RDTKBSXFIBKZKA-UHFFFAOYSA-N	505.180	3.851	5	50	KHBA	
COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1OC	1233013	JOQKUDMPZJJWRY-KRWDZBQOSA-N	521.810	3.954	5	50	KHBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCN(Cc2ccccc2)CC1	33354975	OBMPLJBAUQJWCR-UHFFFAOYSA-N	535.670	3.569	5	50	KHBA	
CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1cccc([N+](=O)[O-])c1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@H]12	229856730	WMCDJMOXEDKQEE-NJYVYQBISA-N	505.527	3.889	5	50	KHBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	226910328	JYCMFGODEBIGFI-XZSZPMDUSA-N	535.560	3.593	5	50	KHBA	
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1	3938681	OWWLUIWOFHMHOQ-XGHATYIMSA-N	602.905	3.634	5	50	KHBA	world
COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1OC	136948139	NRTAQEDSJDGBCU-KRWDZBQOSA-N	521.810	3.954	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5cc([N+](=O)[O-])ccc5Cl)o4)[C@H]3SC2)s1	150385881	YRDDWFKRJXETEX-LAUBAEHRSA-N	624.078	3.725	5	50	KHBA	
COc1ccc(CCNc2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])cc1OC	9601700	OBEVQNMIVJQBHG-UHFFFAOYSA-N	526.615	3.778	5	50	KHBA	
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1	59611926	MEFUYIHNUNKTHO-DEOSSOPVSA-N	544.611	3.905	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2914518	LWLAJBKALIWORQ-NFYDWNOTSA-N	589.582	3.704	5	50	KHBA	
COC(=O)C(=Cc1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC	1204874	DHGFKMPDQLWROI-UHFFFAOYSA-N	527.267	3.516	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc([N+](=O)[O-])cc5Cl)o4)[C@@H]3SC2)s1	150385876	WYCIBBXVFUEMMD-UTKZUKDTSA-N	624.078	3.725	5	50	KHBA	
Cc1ccc(S(=O)(=O)N(CCOc2ccccc2[N+](=O)[O-])CCOc2ccccc2[N+](=O)[O-])cc1	3123177	POCCPMRPDRPSHZ-UHFFFAOYSA-N	501.517	3.960	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2987554	DZYONZWQNQEQPJ-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
O=C1C[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)c(Cl)c1	15307085	OLOIVGXLTTWKQK-GOSISDBHSA-N	500.836	3.860	5	50	KHBA	
Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2c1	1073594	UGGUQNLTYUOOBV-UHFFFAOYSA-N	531.594	3.969	5	50	KHBA	
CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(CCCO)nc2N1	1795592	QHBHJLFLUCIAOA-HXUWFJFHSA-N	560.352	3.643	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2055781	QBXNCKHLUXMIDQ-LWUPDDLQSA-N	545.573	3.975	5	50	KHBA	
CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(C)cc4)c4ccccc4c3=O)c2)CC1	59587042	TUVBCVKVWHPIPU-UHFFFAOYSA-N	533.610	3.741	5	50	KHBA	
CCCC(=O)OC[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC	11616636	MJNIWUJSIGSWKK-FSGGQHMVSA-N	656.733	3.680	5	50	KHBA	endogenous,in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	8425927	KNPKVYKSRQTSNF-CRCYZHLCSA-N	603.609	3.900	5	50	KHBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	227067232	SFPMNOAHAFYWHT-RBZQAINGSA-N	505.483	3.672	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	100838968	FWUXLICWMGYSPA-XPCGLTFESA-N	531.546	3.585	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2075550	ZAMVEBBOSFERPH-GJFKPFFXSA-N	545.573	3.975	5	50	KHBA	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[N+](=O)[O-])CC2)cc1	100327184	ZXSQOVXLWANXDU-UHFFFAOYSA-N	538.670	3.969	5	50	KHBA	
COc1ccccc1NC(=S)N[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	3103695	FIYWOZONEIZVIU-OAHLLOKOSA-N	522.754	3.924	5	50	KHBA	
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC	4217408	MJNIWUJSIGSWKK-BBANNHEPSA-N	656.733	3.680	5	50	KHBA	in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC	6227765	HLZPKIYSQHLFFF-XSZPGNIMSA-N	545.573	3.975	5	50	KHBA	
CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	1148613	XGQRDIDPIOFOCC-UHFFFAOYSA-N	510.572	3.815	5	50	KHBA	
Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@@H]2C(C)C)cc1	9290373	OCPIMWDSWLRKQT-KSFYIVLOSA-N	517.633	3.775	5	50	KHBA	
COc1cc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2	253471798	ZWUCCNKSMPHUEO-CYBMUJFWSA-N	516.434	3.608	5	50	KHBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	2855061	BVKRTMGTFMFYKW-UHFFFAOYSA-N	501.492	3.648	5	50	KHBA	
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	15919221	HRBJRFCNSXDKIG-UHFFFAOYSA-N	515.570	3.646	5	50	KHBA	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)OCC(=O)c1ccc([N+](=O)[O-])cc1	169618823	XVWLXGLFKPMAFE-FVEFGIFQSA-N	591.014	3.767	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5cc([N+](=O)[O-])ccc5Cl)o4)[C@@H]3SC2)s1	150385880	YRDDWFKRJXETEX-UTKZUKDTSA-N	624.078	3.725	5	50	KHBA	
CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@H]3c2ccco2)c([N+](=O)[O-])c1	823370493	YACUAGLFQFVQHZ-NHODMIADSA-N	712.628	3.931	5	50	KHBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104161668	SMFZLPVSEHAECT-LJQANCHMSA-N	552.843	3.640	5	50	KHBA	
Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(-c6n[nH]cc6[N+](=O)[O-])nc45)c23)cnn1C	13644895	LLFWVZYXMRDHDW-UHFFFAOYSA-N	500.426	3.913	5	50	KHBA	
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc([N+](=O)[O-])cc1	101145090	SZEMWBRBZWPWAL-FJAKRLOMSA-N	514.321	3.949	5	50	KHBA	
Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1[N+](=O)[O-]	19799375	XYCBBDSHNRUKJY-UHFFFAOYSA-N	502.984	3.700	5	50	KHBA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	16610293	KRMJZKIHICLIET-GOSISDBHSA-N	510.572	3.957	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2911865	AEMFMPILUWJUHX-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
O=C(OCC(COC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	100475246	JTDQKMBDXMZMNX-UHFFFAOYSA-N	539.409	3.651	5	50	KHBA	
COC(=O)c1sc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(C(=O)OC)c1C	8454397	JKJSPUMATKPRPB-UHFFFAOYSA-N	502.549	3.912	5	50	KHBA	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(Cc5ccccc5)CC4)c3)CC2)cc1	100134288	QFVOPXHQYGQXRX-UHFFFAOYSA-N	535.670	3.736	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1OC	6489124	FZMMYKFAZXUMBB-XSZPGNIMSA-N	545.573	3.975	5	50	KHBA	
O=C1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)c(Cl)c1	101061397	OLOIVGXLTTWKQK-SFHVURJKSA-N	500.836	3.860	5	50	KHBA	
CN(CCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12	101410090	OOCWSKFFGUIZIG-UHFFFAOYSA-O	624.787	3.664	5	50	KHBA	
O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1	169691141	SKOIOUSSWIJRGM-OFQRWUPVSA-N	518.370	3.903	5	50	KHBA	
COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	14166209	NEAYTRJOCUFQJJ-UHFFFAOYSA-N	515.544	3.763	5	50	KHBA	
CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	100230901	HSSXNMPUSJFTJK-DHDCSXOGSA-N	528.362	3.662	5	50	KHBA	
CC1(C)CCc2c(cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)c3c4c(c(=O)oc23)CCCC4)O1	409413864	VBQVAIKCGVLKJV-ZWKOTPCHSA-N	575.618	3.870	5	50	KHBA	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)N4c5ccccc5C=C[C@H]4[C@@H]3C2=O)cc1	253488096	WXKOUNVIDBHIPP-CQJMVLFOSA-N	538.516	3.549	5	50	KHBA	
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	1124307	JNSFBLHSTOENDQ-UHFFFAOYSA-N	508.284	3.894	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2997352	RHGFOECFQCQVMF-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
CCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	3998819	QHLUNOUHHFGQHP-UHFFFAOYSA-N	501.253	3.912	5	50	KHBA	
COc1cc(-n2cc3c(c2-c2cccc([N+](=O)[O-])c2)c(=O)n(C)c(=O)n3C)c(OC)cc1NC(=O)c1ccccc1	59620553	ZRFQQQSCWUNGTO-UHFFFAOYSA-N	555.547	3.873	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	3001835	GGEONPNPUOUYQO-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	6242473	CPQKIQGADWPQIP-ZDGAQAAHSA-N	559.556	3.502	5	50	KHBA	
Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)coc3c2)cc1	2999512	JHLKMRPTEBJIBK-UHFFFAOYSA-N	508.508	3.951	5	50	KHBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1	2837796	ZBDFFFKKXRZGEG-UHFFFAOYSA-N	534.550	3.952	5	50	KHBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1	19799322	LKPDAIDCGAISMH-UHFFFAOYSA-N	502.984	3.700	5	50	KHBA	
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1c(F)cccc1Cl	101177126	AIWLILYIGUPOOP-RADFDNFISA-N	524.936	3.539	5	50	KHBA	
CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12	245311300	MUGYCUANFKTYIF-HGPRPZRGSA-N	555.978	3.938	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	2289510	RTCJFSJNEBTSPF-IGSWSUAKSA-N	531.546	3.585	5	50	KHBA	
COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	14166251	JLCGKALFKKLLOG-UHFFFAOYSA-N	513.528	3.532	5	50	KHBA	
CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1	245246832	PHDVXTXVVOLFOG-WXFUMESZSA-N	505.483	3.759	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100838973	FWUXLICWMGYSPA-MGSPXPDISA-N	531.546	3.585	5	50	KHBA	
COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	14166342	CVNBNERUUFHSCE-UHFFFAOYSA-N	515.544	3.763	5	50	KHBA	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2cccc([N+](=O)[O-])c2)cc1	16294256	JTFMKQHYRDTQDI-UHFFFAOYSA-N	522.583	3.973	5	50	KHBA	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	100204315	VABCOZFJZNQVPK-UHFFFAOYSA-N	527.555	3.923	5	50	KHBA	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21	253487629	MVRFQLHSZBCHKP-CNWOVPGOSA-N	501.326	3.641	5	50	KHBA	
CC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100497097	VBWKYKMSLGTXGO-UHFFFAOYSA-N	540.353	3.960	5	50	KHBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C	2860992	DWDZBPYDXNCLOF-UHFFFAOYSA-N	509.375	3.999	5	50	KHBA	
COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1	245245238	CKHLVHHWCKKMNB-WXFUMESZSA-N	505.483	3.672	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6227681	ZYWYYQRDIHCRNY-GVMLUORFSA-N	575.599	3.984	5	50	KHBA	
O=C(Nc1nc2ccccc2s1)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104161661	MAJNRQCSURKHJR-LJQANCHMSA-N	530.478	3.688	5	50	KHBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	245311383	ONWBJBXHISTEDI-DNHJLFCISA-N	535.560	3.593	5	50	KHBA	
Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12	253488056	WDALTZNCUKCDTI-ALMNYQQGSA-N	508.534	3.918	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2917044	HIKULNUPUUJEBH-PLQXQRLBSA-N	559.556	3.695	5	50	KHBA	
O=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc(C(=O)Nc3ccccc3Cl)cc1[N+](=O)[O-])C2=O	16361267	FXMIRLALYXHYIX-UHFFFAOYSA-N	508.874	3.907	5	50	KHBA	
O=C(COc1ccc(NS(=O)(=O)c2ccc3oc4cc([N+](=O)[O-])ccc4c3c2)cc1)N1CCOCC1	3627213	SPKQOPRJARIHRL-UHFFFAOYSA-N	511.512	3.533	5	50	KHBA	
O=C1c2cc(S(=O)(=O)NCc3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NCc1ccccc1)cc2[N+](=O)[O-]	8397653	HPAHOAPPOWGCCX-UHFFFAOYSA-N	608.610	3.671	5	50	KHBA	
COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	100302246	ANBIGUWHYKPHQQ-GOSISDBHSA-N	551.836	3.962	5	50	KHBA	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)ccc12	886024662	YKPVSPCKQOMKSJ-LEWJYISDSA-N	541.560	3.787	5	50	KHBA	
CC(C)n1cccc1CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888088683	LPNJGIVOFHDPSU-OGYMIEPQSA-N	501.587	3.620	5	50	KHBA	
Cc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1[N+](=O)[O-]	2867053	POSCYOXLHPEJDH-UHFFFAOYSA-N	508.482	3.963	5	50	KHBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl	8687510	PLTHSMADOFBPON-GOSISDBHSA-N	551.836	3.962	5	50	KHBA	
Cc1cc(Br)c(NC(=O)COc2ccc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1C	9234922	DBSXJCVCVDBWRT-VMPITWQZSA-N	515.320	3.539	5	50	KHBA	
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1	230058283	ZXLRVMZOFLKKEY-OUTSHDOLSA-N	584.614	3.734	5	50	KHBA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl	8687508	PLTHSMADOFBPON-SFHVURJKSA-N	551.836	3.962	5	50	KHBA	
O=C(Nc1ccc(Br)cc1)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194453	OHUFAPXMEXMZKR-IBGZPJMESA-N	552.297	3.840	5	50	KHBA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O	101130745	GBVGLZHKVXBTFB-LNXFQTKESA-N	579.631	3.667	5	50	KHBA	
O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(Cl)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1	2748719	CPQQBCNHRJYBHP-UHFFFAOYSA-N	514.877	3.692	5	50	KHBA	
Cc1c(C(=O)NCCCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-]	104131921	REQUPGLJGPKSNV-UHFFFAOYSA-N	532.466	3.656	5	50	KHBA	
CC1=C(C(=O)Nc2ccc(I)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(CCCO)nc2N1	1795593	QHBHJLFLUCIAOA-FQEVSTJZSA-N	560.352	3.643	5	50	KHBA	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(ncn5c(SCC(=O)NCc6ccco6)nnc45)c23)CO1	53319145	NYBUBAZXULGBKK-UHFFFAOYSA-N	565.681	3.577	5	50	KHBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1	1838143	VPZNJQCRJKUZSV-UHFFFAOYSA-N	514.877	3.692	5	50	KHBA	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O	247871710	ZZKKLEDVRBESCF-ZYQDXHPFSA-N	523.501	3.780	5	50	KHBA	
COc1ccc(CN2CCCN(c3c([N+](=O)[O-])cnc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1	1875315265	NBTWVUMRJYMOMV-UHFFFAOYSA-N	521.599	3.902	5	50	KHBA	
O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3c(=O)n12	1875320620	HOTBDIGKFXGMNX-HKWRFOASSA-N	505.515	3.849	5	50	KHBA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC	227083665	CCOCLNLUAJFZQB-YZUZCNPQSA-N	550.480	3.580	5	50	KHBA	
COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1C	2859036	LCAXEEKMHUJRQT-UHFFFAOYSA-N	543.554	3.541	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	100838294	WCPYZKUGAMYPRD-JAYSWQADSA-N	589.582	3.510	5	50	KHBA	
COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	13482434	FNIYOWZFPWKUKX-INIZCTEOSA-N	505.767	3.794	5	50	KHBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	4017318	NSYUDRGZEHOJRO-UHFFFAOYSA-N	620.595	3.871	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5cc([N+](=O)[O-])ccc5Cl)o4)[C@H]3SC2)s1	150385879	YRDDWFKRJXETEX-DYESRHJHSA-N	624.078	3.725	5	50	KHBA	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O	13595838	LKINVVNSDPHLSM-UHFFFAOYSA-N	522.627	3.603	5	50	KHBA	
CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1	225497847	YKBYYBPTMLBUBW-QFIPXVFZSA-N	500.558	3.506	5	50	KHBA	
CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	2682851	MQKWFGKVKUDMJR-INIZCTEOSA-N	504.783	3.966	5	50	KHBA	
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1	16276146	RHFMVJWGLIFGSH-UHFFFAOYSA-N	514.991	3.792	5	50	KHBA	
COc1cc(Br)ccc1C(=O)OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	1875335010	ORRGPVFHNOIBIQ-UHFFFAOYSA-N	512.744	3.525	5	50	KHBA	
CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	16346153	RVBZKTLQWBFEMY-UHFFFAOYSA-N	510.572	3.959	5	50	KHBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc([N+](=O)[O-])cc5Cl)o4)[C@H]3SC2)s1	150385875	WYCIBBXVFUEMMD-DYESRHJHSA-N	624.078	3.725	5	50	KHBA	
COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)c1	245326090	IYPKSYLBKIZAPC-TZRRMPRUSA-N	505.483	3.672	5	50	KHBA	
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21	245246183	JRXNTGVUXRNFSS-ADTKTOCISA-N	508.534	3.918	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	1867525	KHVYAHMGLHLODJ-DLBLZJNESA-N	515.547	3.967	5	50	KHBA	
COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	1117646	GYBUPTHWTOGEES-UHFFFAOYSA-N	507.471	3.724	5	50	KHBA	
C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCCNC(=O)Cn3cc([N+](=O)[O-])cn3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1	1848443196	YRURHAMOFADIBP-LVXARBLLSA-N	705.721	3.868	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	3001873	ACRZJAXYKNRHCJ-RISWYLRJSA-N	575.599	3.984	5	50	KHBA	
COc1ccccc1N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)CC1	16286109	HGXUGOBQGVADMG-UHFFFAOYSA-N	507.522	3.756	5	50	KHBA	
CN(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	888105622	VFJNERZXAIGPJC-WKQMYUGFSA-N	545.684	3.644	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2913802	XYVGGXXFOCKMCR-PLQXQRLBSA-N	559.556	3.695	5	50	KHBA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	6243371	CPQKIQGADWPQIP-AQIZGWBQSA-N	559.556	3.502	5	50	KHBA	
O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl	100891904	UZHIZBWYXPOANZ-UHFFFAOYSA-N	569.845	3.886	5	50	KHBA	
COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1OC	136948103	NRTAQEDSJDGBCU-QGZVFWFLSA-N	521.810	3.954	5	50	KHBA	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1	98208691	DFUFXKZUEOKPSD-LFERIPGTSA-N	644.706	3.540	5	50	KHBA	in-vitro
O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1	2325776750	TVRBIUATZNDRLD-UHFFFAOYSA-N	501.425	3.892	5	50	KHBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	3001836	GGEONPNPUOUYQO-LMSRTUJASA-N	575.599	3.984	5	50	KHBA	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)N1C=Cc3ccccc3[C@@H]21	247871704	ZZKKLEDVRBESCF-FQUZAXHOSA-N	523.501	3.780	5	50	KHBA	
CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	1119056	LQKBUJYEMUZRRF-UHFFFAOYSA-N	510.572	3.815	5	50	KHBA