smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2c(=O)n(CCOC(=O)CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	43076747	SXYVRFJHEGRVHV-UHFFFAOYSA-N	479.489	2.554	5	1	JFBF	
CC1=C(c2ccc3nc(C4CCN(c5ccc([N+](=O)[O-])c(C(N)=O)c5)CC4)[nH]c3c2)NNC(=O)C1	587263398	SVVYETUWCDTKQN-UHFFFAOYSA-N	475.509	2.710	5	1	JFBF	
NS(=O)(=O)c1ccc(Nc2nc3c(s2)[C@H](c2ccc([N+](=O)[O-])cc2)c2c(nc[nH]c2=O)O3)cc1	103209402	ZBAUYUZPFBWUTR-CQSZACIVSA-N	498.502	2.812	5	1	JFBF	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2N)C1	586955966	XKBQBPDJQOCNEE-UHFFFAOYSA-N	466.317	2.801	5	1	JFBF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cc([N+](=O)[O-])cs1	963727348	BUVZNQDEQOSWKQ-IRFCIJBXSA-N	467.503	2.859	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1	769499	PLQVJZJUBMFOHK-XICBGYMWSA-N	496.520	2.901	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCC(C)(C)CO	770995	KLHDMZGOBGRLOS-IRLDBZIGSA-N	485.493	2.949	5	1	JFBF	
O=C(NO)[C@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	206401758	ZQYRDNFYQHYIPA-SCLBCKFNSA-N	482.349	2.762	5	1	JFBF	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(CN3CCOCC3)cc2[nH]1	587266294	KLFRSJKYBDWZJL-ZUOKHONESA-N	456.459	2.746	5	1	JFBF	
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(N)=O)c([N+](=O)[O-])c2)CC1	13814872	FADYJUSRNMVKSF-VQHVLOKHSA-N	454.508	2.549	5	1	JFBF	
CC(=O)Oc1ccc2c(=O)c3c(sc4c(=O)c5cc(OC(C)=O)ccc5c(=O)c43)c(=O)c2c1	1857613212	DVYMWXKFAPUCBU-UHFFFAOYSA-N	460.419	2.528	5	1	JFBF	
COc1ccc(CCN2CCC(N=c3nc(O)c4nc5cc(OC)ccc5nc4[nH]3)CC2)cc1	1857647769	CDQJQLVUFQFCES-UHFFFAOYSA-N	460.538	2.837	5	1	JFBF	
CN(C)C1=N[C@@H](c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(F)cc2)NC(=N)N1	1857575296	MAMDRMJAAHTRBW-SFHVURJKSA-N	467.421	2.539	5	1	JFBF	
O=c1oc2cc(OC[C@@H](O)CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-]	29234972	RDQUKXHNHWGTLC-KRWDZBQOSA-N	489.912	2.618	5	1	JFBF	
CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1	9373203	VRIOZICBQSUNJY-UHFFFAOYSA-N	479.511	2.743	5	3	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@](O)(C=C[C@@H]3CCC[C@]32O)[C@H]1O	2356352449	UANFWFDTASCUSA-UHRNMJFOSA-N	487.508	2.660	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCOC	4152903	SFDSEKJSBMOFTO-IRLDBZIGSA-N	471.466	2.967	5	1	JFBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1	587274023	YAKGSMBLVWSXDQ-KBPBESRZSA-N	455.652	2.920	5	1	JFBF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049695	XVAKEYGGKBVWCI-ITKSXJDCSA-N	453.451	2.835	5	1	JFBF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1	13738789	YXBCPGYFDGIHRG-OJAHFUOMSA-N	474.491	2.535	5	1	JFBF	
C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6ccc5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@H]1O	71341376	DPOQUEOKNTUUIT-JZIMJVTKSA-N	482.492	2.985	5	1	JFBF	
C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	28018403	ZMBWZDLDJNBWBB-MRXNPFEDSA-N	450.366	2.916	5	1	JFBF	
C[C@H]1COc2c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	103166602	MXEQQPXBNSYZCQ-LBPRGKRZSA-N	472.429	2.616	5	1	JFBF	
N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Cc1ccccc1	40914956	VYNLPHMJZMNVQA-OFNKIYASSA-N	491.504	2.530	5	1	JFBF	
CC(=O)O[C@H]1CO[C@@H](n2ccc3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17216459	PXIOXYQPNAXNHQ-ZSYWTGECSA-N	499.270	2.636	5	1	JFBF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1	40394624	WTEMMOWSBJSVCE-ZDUSSCGKSA-N	458.496	2.519	5	1	JFBF	
CN(C[C@H]1COCCO1)C(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	95585729	UIQYIYNZQLDTDH-NRFANRHFSA-N	458.518	2.565	5	1	JFBF	
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(n3cc(-c4nc[nH]c5nccc4-5)cn3)CC2)c1	1857570824	UMDLAHOFZGIZCB-UHFFFAOYSA-N	453.484	2.707	5	1	JFBF	
COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCCOCCO)cc1	4320550	AHGXBSWSZAAHDI-UHFFFAOYSA-N	487.465	2.681	5	1	JFBF	
O=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCCCC1	95572620	PEDIXARKURREQU-UHFFFAOYSA-N	463.498	2.756	5	1	JFBF	
COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4041983	FUQLTARRLAEEPG-UNMCSNQZSA-N	470.482	2.634	5	1	JFBF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1	100733281	YXBCPGYFDGIHRG-FRYIKTPZSA-N	474.491	2.535	5	1	JFBF	
CN(C)CCOc1ccc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2c1	587263188	OGATZLFZBSJBPN-UHFFFAOYSA-N	452.515	2.894	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN([C@@H](C)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	28861890	ZKQFJQMRWKFYHS-YOEHRIQHSA-N	475.477	2.671	5	1	JFBF	
CNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc([N+](=O)[O-])c1	52996268	OPMHEDJSTOLLOT-UHFFFAOYSA-N	462.514	2.983	5	1	JFBF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)C(C)C)cc1	586937760	NIEGHYXXAQXIQQ-IBGZPJMESA-N	490.498	2.691	5	1	JFBF	
O=[N+]([O-])c1cc(Br)cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c12	586943199	XVAOOYFUQZVJHW-UHFFFAOYSA-N	460.697	2.803	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CN3CCN(C)CC3)c2c1	587620443	CBRYGJOULQCSOP-UHFFFAOYSA-N	473.555	2.941	5	1	JFBF	
COC[C@H](F)Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1	72107643	QQVLTJCDPRETGN-GOSISDBHSA-N	485.541	2.815	5	1	JFBF	
CN(C)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@H](NC(=O)CN(C)C)C(C)(C)O2	28705835	CAMKRPOVSRARKW-NRFANRHFSA-N	466.582	2.680	5	1	JFBF	
Nc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1	205653375	JQQOPLRIUXGXLO-UHFFFAOYSA-N	451.368	2.680	5	1	JFBF	
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@H]2CO)cc(OC)c1O	13381007	LPJRGKHCMHTXJG-AVRDEDQJSA-N	498.440	2.962	5	1	JFBF	biogenic
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	586945936	MWKZDTBEZICHHQ-LBPRGKRZSA-N	461.456	2.812	5	1	JFBF	
COC(=O)CN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)nc5)cc4c32)CC1	1772635059	MVPSFFCEUBOCPE-UHFFFAOYSA-N	462.485	2.538	5	1	JFBF	
CC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3	61943390	OKEYLXGAJZVHLC-MQSXDFPSSA-N	464.540	2.875	5	3	JFBF	
C[C@H]1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	95604485	JBOGJVBMORPZQU-HNNXBMFYSA-N	471.535	2.828	5	1	JFBF	
O=[N+]([O-])c1cc(Cn2nnc(SCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc([N+](=O)[O-])c1	473135827	LLLLBNMDMAVQNF-UHFFFAOYSA-N	462.360	2.647	5	1	JFBF	
CCOc1cc(NC(=O)CCCCNC(=O)[C@H](N)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2	1772572105	LXOPPQJUUDEPIE-OAQYLSRUSA-N	482.537	2.890	5	1	JFBF	
CCN(CC)[C@H](c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1)c1nnnn1C(C)(C)C	95592651	FVERPAHGMNNOAF-AZUAARDMSA-N	484.561	2.942	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@H](CO)[C@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	40743249	XBMRLPMRDGHFRP-KNTRFNDTSA-N	499.523	2.904	5	1	JFBF	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(CN3CCOCC3)cc2[nH]1	587266284	KLFRSJKYBDWZJL-RBZFPXEDSA-N	456.459	2.746	5	1	JFBF	
O=C(O)CN1C=C[C@@]2(C([N+](=O)[O-])=C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963416209	NIMRVKVDXCJWDG-UQBPGWFLSA-N	488.456	2.547	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1	82135717	DRZMYHWZULIAOF-UHFFFAOYSA-N	492.511	2.832	5	1	JFBF	
COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O[C@@H](C)C(=O)O)c(OC)cc(O)c1[N+](=O)[O-]	473136227	OCYICDINBUIUEQ-VIFPVBQESA-N	465.367	2.532	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3)c(CC(=O)O)c2c1	587621084	OPGGDSXGNJKORZ-UHFFFAOYSA-N	485.478	2.913	5	1	JFBF	
COc1cc2nc(N3CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)[nH]c(=N)c2cc1OC	1857632989	BKYNMPMHEDRVOR-UHFFFAOYSA-N	472.889	2.584	5	1	JFBF	
CCOC(=O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)ncnc21	96914182	HVENRIGDNKTWTQ-UHFFFAOYSA-N	497.493	2.842	5	1	JFBF	
COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@@H](C)O)c2cc1OC	82118825	QSZDKVGMAKZCPU-OAHLLOKOSA-N	498.540	2.888	5	1	JFBF	
O=C(NCCOCCO)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2	2480262	HGWLXNIMIGUESO-UHFFFAOYSA-N	459.386	2.523	5	1	JFBF	
NC(=O)c1cc(N2CCC(c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)CC2)ccc1[N+](=O)[O-]	587262663	DPXXXMMJRPYPOE-UHFFFAOYSA-N	455.387	2.770	5	1	JFBF	
COc1cc2nc(N3CCC(Nc4ccc(C(=O)O)cc4[N+](=O)[O-])CC3)nc(N)c2cc1OC	27523575	ANDRFDFWUWTKKC-UHFFFAOYSA-N	468.470	2.917	5	1	JFBF	
COc1cc2c(cc1OC)[C@](C)(c1cc([N+](=O)[O-])nn1C)N(C(=O)c1ccccc1N)CC2	963158134	MWERBDMBEVFBLB-HSZRJFAPSA-N	451.483	2.890	5	1	JFBF	
O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)c[n+]1[O-])C2	1772657321	JMOHMGVMQUCFPL-MRXNPFEDSA-N	452.345	2.968	5	1	JFBF	
COc1cccc(CNC(=O)CNC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC	82084807	FAVNZTVDGKOXMX-UHFFFAOYSA-N	456.480	2.782	5	1	JFBF	
C[C@]12O[C@H](C[C@@]1(O)C(N)=O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O	13644718	BIJVEGOYPDBWSR-CXAHNHKCSA-N	452.470	2.967	5	1	JFBF	
Cc1onc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1	587080464	VRUXVXDRGAEUDQ-UHFFFAOYSA-N	465.879	2.583	5	1	JFBF	
C[C@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(I)cc1	26381182	KZTJRPSSOKWPAZ-LLVKDONJSA-N	490.275	2.863	5	1	JFBF	
COc1ccccc1CCNC(=O)c1cnc(N2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1	82136028	DLIWVSHAHHBDFM-UHFFFAOYSA-N	463.494	2.870	5	1	JFBF	
COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H]23	299851758	JLMIZJFUOKYYBR-DQMRONCHSA-N	465.572	2.802	5	1	JFBF	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4054662	QOMSZLQNCPVWCQ-YHBQJITHSA-N	461.858	2.956	5	1	JFBF	
CC(C)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(N2CCOCC2)cc1	1857618232	XBGOPYGXYVHBBR-NRFANRHFSA-N	476.555	2.763	5	1	JFBF	
COc1cc2c(=O)n(CCNCCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	43072613	STRBMZGNUKWSIY-UHFFFAOYSA-N	464.522	2.600	5	1	JFBF	
CCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@]2(C)c3ccccc3C[C@@H](CN(C)C)N2C1=O	473125627	RKSIOEBBNRKHCD-MUEKUWCCSA-N	496.520	2.938	5	1	JFBF	
CN1CCN(c2ccc3nc(C4CCN(c5ccc([N+](=O)[O-])c(C(N)=O)c5)CC4)[nH]c3c2)CC1	587263085	KWSJNRWPVCISMC-UHFFFAOYSA-N	463.542	2.706	5	1	JFBF	
O=C1CC(=O)[C@](c2ccc(-c3ccccc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1	103588192	VWJFDSFQMZGQHZ-MHZLTWQESA-N	484.512	2.895	5	1	JFBF	in-vivo
Cc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)c(OCCn2c([N+](=O)[O-])cnc2C)c1	45348961	SSKIEQBRYSEABO-UHFFFAOYSA-N	458.431	2.757	5	1	JFBF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)N2C(=O)[C@@H]2CCCN12	963226828	YCCBARSOIZOAPH-QNWVGRARSA-N	473.489	2.744	5	1	JFBF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4039108	BYHHQKIGXDDUGT-YROCYRMSSA-N	486.525	2.657	5	1	JFBF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1	586952191	DJLGTDRNMJJVPA-INIZCTEOSA-N	476.515	2.719	5	1	JFBF	
CC1=C([C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)[C@H](c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1	962930900	NDHPQSABWSXVCN-WIOPSUGQSA-N	473.537	2.891	5	1	JFBF	
O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	169693037	NDNMHHFETMBSOL-BGGLDNQRSA-N	491.544	2.663	5	1	JFBF	
O=C(O)c1nn(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1I	587184476	CTYOUOVEXPHVTG-UHFFFAOYSA-N	492.027	2.781	5	1	JFBF	
Cc1onc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1	587079043	FPFUZWRZMOVRTO-UHFFFAOYSA-N	465.879	2.583	5	1	JFBF	
C[C@@]1(c2cccc([N+](=O)[O-])c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963728144	GIEBDPZFHJTQQV-JCYRPKCISA-N	475.501	2.972	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@@H](O)[C@@H](O)[C@@H]1O	27095819	NVDKVGZFKMDMHD-HSYYTIOKSA-N	485.496	2.655	5	1	JFBF	
COC(=O)[C@@H]1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC[C@@]12OC[C@H](C)O2	169294708	TUHYXNFWDMPTTO-BMKPQVEQSA-N	489.428	2.714	5	1	JFBF	
COc1ccc(CCNc2ncc(C(=O)NCCNC(C)=O)c(-c3cccc([N+](=O)[O-])c3)n2)cc1	82136126	VKHYFJPEEGSOTN-UHFFFAOYSA-N	478.509	2.581	5	1	JFBF	
CCc1cnc(N2CCC([N@@+]3([O-])Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1	261117114	IYEPUSFSTPCBDL-SSEXGKCCSA-N	486.573	2.765	5	1	JFBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3nc(O)nc(O)c3I)[nH]c12	587183142	WAPAWPYAKKPLNY-UHFFFAOYSA-N	478.000	2.706	5	1	JFBF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1	587264935	AVACYDOPOOMNBB-BLVKFPJESA-N	492.514	2.944	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@H](C)O)cc1	586936697	JPPWMNZGWRHODN-LKFCYVNXSA-N	485.316	2.643	5	1	JFBF	
CCS(=O)(=O)c1ccc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2c1	587263233	OZORZRUKIIZUSN-UHFFFAOYSA-N	457.512	2.748	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(NC(=O)/C=C\c5ccc([N+](=O)[O-])cc5)[C@H](C2)N(C)CC[C@@]314	89456287	VSIGMWSIMODNPX-BYLBKASESA-N	489.528	2.794	5	1	JFBF	
COC(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc([N+](=O)[O-])c1	3261957	NBYUFYAOAOOUGD-GDNBJRDFSA-N	461.477	2.909	5	3	JFBF	aggregator
CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1	84587653	VVVQUPAWRFBZMZ-INIZCTEOSA-O	450.007	2.911	5	1	JFBF	
O=C(O)c1cc(=O)c([C@H]2CC(=O)c3nc4c(=O)cccc-4[nH]c3C2)c2[nH]c3c(O)cccc3nc1-2	100302714	KPIOKQUOZWZAAB-SNVBAGLBSA-N	468.425	2.533	5	1	JFBF	in-vitro
Cc1cc2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2cc1[N+](=O)[O-]	586934411	AUIWVHTZRTVTDO-CQSZACIVSA-N	486.959	2.887	5	1	JFBF	
NC(=O)c1nc(-c2cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn2)n(COCCO)n1	95558735	RKEHQYQGYGWWEA-UHFFFAOYSA-N	467.489	2.548	5	1	JFBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1	587272719	PJJDHNZAGVKGGW-KBPBESRZSA-N	455.652	2.920	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@@H](O)CC	4151952	BPWSUJMOUVKKIL-NJDIQBRYSA-N	471.466	2.701	5	1	JFBF	
COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC	4049849	RMNNIDFPVWWJQU-LADGPHEKSA-N	496.520	2.833	5	1	JFBF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4054655	QOMSZLQNCPVWCQ-GMVOTWDCSA-N	461.858	2.956	5	1	JFBF	
CCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCNC(=O)c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1	136559466	XDGGBGNXQHJWKN-UNMCSNQZSA-N	494.504	2.974	5	1	JFBF	
O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1	82195828	JHPCFNVRTMWSLD-DCGLDWPTSA-N	452.920	2.607	5	1	JFBF	
O=C(N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	87723663	NDNMHHFETMBSOL-QLAQRWPWSA-N	491.544	2.663	5	1	JFBF	
CC1=C([C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1	962930897	NDHPQSABWSXVCN-RDGATRHJSA-N	473.537	2.891	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149604	JIVKAXONJMFUKS-UHFFFAOYSA-N	452.515	2.592	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCC(C)(C)CO)cc1	4045636	CKTDJKFJCQNVIS-RBBKRZOGSA-N	484.509	2.616	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@@H](O)CC	4151955	KPKYJPYURKWONM-RUGFAHKUSA-N	487.509	2.990	5	1	JFBF	
COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC	2483171	VKYXYNKHLATGDU-UHFFFAOYSA-N	475.429	2.812	5	1	JFBF	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C1	82149728	KDUNOMCWHIZCKZ-NUJGCVRESA-N	466.542	2.872	5	1	JFBF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1	40949881	KUKYRDPDAIAODE-UHFFFAOYSA-N	490.944	2.819	5	1	JFBF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc([N+](=O)[O-])c4[nH]3)cccc12	586938800	XXOUGKNHEFTMIJ-MRXNPFEDSA-N	482.522	2.585	5	1	JFBF	
O=C(c1ccc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c2c1)N1CCN(CCO)CC1	587270131	QEEXTQZRLPUMJG-UHFFFAOYSA-N	472.505	2.950	5	1	JFBF	
O=[N+]([O-])c1ccc([C@H]2N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CCC[C@H]2C32NNC(=S)N2)cc1	299846720	ZYCIBGWFEXZXNS-NCXUSEDFSA-N	454.512	2.984	5	1	JFBF	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587266340	KULAEHFSUFQISH-BZNIZROVSA-N	480.441	2.973	5	1	JFBF	
O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049829	WHWHFXMZKNGXSZ-JTHBVZDNSA-N	480.477	2.544	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@H]4C[C@H](O)[C@@H](O)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28471496	PNWZHIFVZCKNBT-GMIXOKOMSA-N	485.496	2.656	5	1	JFBF	
CC(=O)Nc1ccc(S(=O)(=O)C[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	13554401	BEMXSWLOMCOYSK-GOSISDBHSA-N	489.428	2.735	5	1	JFBF	
CC(C)(C)OC(=O)N1[C@@H](O)[C@@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	1857585613	ASWIMRMQBNFVPE-LPHOPBHVSA-N	463.512	2.929	5	1	JFBF	
COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@H](C)O)c2cc1OC	82118826	QSZDKVGMAKZCPU-HNNXBMFYSA-N	498.540	2.888	5	1	JFBF	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NC[C@H]5CCCCN5)cc4c(=O)c3c2)cn1	95583050	FFOGUZFFTCKORB-OAQYLSRUSA-N	477.590	2.710	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCC(C)(C)CO)cc1	769790	CKTDJKFJCQNVIS-IFMALSPDSA-N	484.509	2.616	5	1	JFBF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1	40394625	WTEMMOWSBJSVCE-CYBMUJFWSA-N	458.496	2.519	5	1	JFBF	
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)[C@@H]2CC1	103259264	KGYUGBGRFBJYIS-VMAZJTETSA-N	465.510	2.711	5	1	JFBF	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587266344	KULAEHFSUFQISH-ZBEGNZNMSA-N	480.441	2.973	5	1	JFBF	
O=C(Nc1ccccc1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1	13553640	AFCDIFJHVFJWOA-UHFFFAOYSA-N	450.367	2.876	5	1	JFBF	
CC(C)(C)C1CS(=O)(=O)C(c2cc(O)c(Br)cc2[N+](=O)[O-])S(=O)(=O)C1	13733487	MZXYPCXKYBKDMJ-UHFFFAOYSA-N	456.336	2.567	5	1	JFBF	
COc1cc([C@@H]2Oc3ccc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O	13381029	ZIXRDOIIRHBBIP-GCJKJVERSA-N	468.414	2.954	5	1	JFBF	biogenic
CCN(CC)CCn1c2cc(N3CCN(C)CC3)c(N)cc2c(=O)c2c(OC)cc(OC)cc21	26275493	OZDDFXHJMYRVEK-UHFFFAOYSA-N	467.614	2.848	5	1	JFBF	
CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	82081486	VDMNUKNAMREJSO-QGZVFWFLSA-N	476.555	2.692	5	1	JFBF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cccc(Br)c2[N+](=O)[O-])c1OC	587937368	QKSQBNATVRBSCL-UHFFFAOYSA-N	457.233	2.667	5	1	JFBF	
C[C@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1	66167316	BMUZQPIUADMFQB-INIZCTEOSA-N	470.551	2.793	5	1	JFBF	
COc1ccc(-c2nc3c(C(=O)N[C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)cccc3[nH]2)cc1OC	71318105	GDEQMWMLXQPAQC-AUSIDOKSSA-N	492.488	2.980	5	1	JFBF	
COc1ccc(Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957362	ZWDVSRFWYLZRLZ-UHFFFAOYSA-N	466.903	2.745	5	1	JFBF	
COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1	299824447	GYTOQKIZQXTIAJ-UHFFFAOYSA-N	482.566	2.764	5	1	JFBF	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(I)cnc2[nH]1	587266954	QQNVAUKPQVMLEF-CPFSXVBKSA-N	484.210	2.913	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCOCCO)cc1	4041219	AUJJYTOEMWDWOS-TZIWHRDSSA-N	476.917	2.531	5	1	JFBF	
O=[N+]([O-])c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1	103254552	XOKFXIOZXSAJSM-SFHVURJKSA-N	480.359	2.936	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@H](O)CC	770422	KPKYJPYURKWONM-NZCIYTFRSA-N	487.509	2.990	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@H](O)[C@@H](O)[C@@H]1O	253636654	NVDKVGZFKMDMHD-HHTSCCLVSA-N	485.496	2.655	5	1	JFBF	
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	28018409	ZMBWZDLDJNBWBB-INIZCTEOSA-N	450.366	2.916	5	1	JFBF	
CC(=O)O[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	40403853	BHZLWOLDHQECDX-BJKOFHAPSA-N	491.500	2.890	5	1	JFBF	
CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCN(c5cccnc5)CC4)cc3c(=O)c2c1	101425540	ONJZQISPOVLZPG-UHFFFAOYSA-N	461.547	2.841	5	1	JFBF	
CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82084206	JBSRNSGZCJQAGB-MRXNPFEDSA-N	479.584	2.560	5	1	JFBF	
COC(=O)[C@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN	28103045	OXBQOLKKTGIDKA-HKUYNNGSSA-N	499.593	2.884	5	1	JFBF	
CC[C@]1(c2cc(O)c3oc4cc(OC)cc(O)c4c(=O)c3c2O)C(=O)OCC2=C1CCOC2=O	205465572	HOLSTWIICFZRGA-DEOSSOPVSA-N	468.414	2.520	5	1	JFBF	
Cc1c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980342	VQBSMRAQBLHLJW-UHFFFAOYSA-N	488.342	2.959	5	1	JFBF	
CCOc1cc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	962930696	YWRPCTMGLNXDMF-XCLFUZPHSA-N	457.483	2.782	5	1	JFBF	
CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCN1CCOCC1	4212493	IOXYRGRARMNGQI-FCHUYYIVSA-N	476.530	2.786	5	1	JFBF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c([N+](=O)[O-])cc(Br)cc2[nH]1	587179819	GWAJZTPUECXJCN-UHFFFAOYSA-N	492.027	2.937	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H](C)CN(C)C	4151905	RCIHCTXURGZMSM-OAJKGFPOSA-N	484.509	2.880	5	1	JFBF	
COc1cc([C@H]2Oc3ccc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@H]2CO)cc(OC)c1O	13381026	ZIXRDOIIRHBBIP-PGRDOPGGSA-N	468.414	2.954	5	1	JFBF	biogenic
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049693	XVAKEYGGKBVWCI-WEMWZYORSA-N	453.451	2.835	5	1	JFBF	
COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1	653795146	MUGONJMNJQCWOC-UHFFFAOYSA-N	453.451	2.676	5	1	JFBF	
NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc([N+](=O)[O-])cc2[n+]1[O-]	36383486	ISINVOZDEOVJCC-UHFFFAOYSA-N	452.254	2.568	5	3	JFBF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1	586940430	QOVQPJBRFFPRHD-KRWDZBQOSA-N	461.475	2.561	5	1	JFBF	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(CN3CCOCC3)cc2[nH]1	587266287	KLFRSJKYBDWZJL-RNODOKPDSA-N	456.459	2.746	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1	82149564	LJGQVAOQJHSXST-IRXDYDNUSA-N	466.542	2.838	5	1	JFBF	
CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1	66252288	JHKSDYGUNAXKEG-XMMPIXPASA-N	486.523	2.949	5	1	JFBF	
CN(C)CCNC(=O)c1ccc2c3c1nc1ccc([N+](=O)[O-])cc1c3[nH]n2CCN1CCCC1	26982151	BRJCWLAJNRFSIY-UHFFFAOYSA-N	463.542	2.966	5	1	JFBF	
O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	40405263	WYSWHPXFAVXFRK-VXKWHMMOSA-N	461.474	2.748	5	1	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@]3(O)CCC[C@@H]3CC[C@@]2(O)[C@H]1O	2356366728	PHELXOAFVFQZKE-FXVYFTORSA-N	489.524	2.884	5	1	JFBF	
CCOC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	45256175	TXBKATZCNSJCNX-KRWDZBQOSA-N	491.476	2.720	5	1	JFBF	
CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4205403	ZSLGUHQJZMRMKU-GMVOTWDCSA-N	461.858	2.956	5	1	JFBF	
O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O	82149697	HUVFBBHRFWAJAA-ZWKOTPCHSA-N	457.280	2.707	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@@H](O)CC	4151950	BPWSUJMOUVKKIL-JYYJXNPCSA-N	471.466	2.701	5	1	JFBF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	586934437	BLKGDZYSBAMKOH-CQSZACIVSA-N	472.932	2.579	5	1	JFBF	
O=C(CN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CN4CCCC4)c3nc12	45287904	UUQFCHHYVHUVEC-UHFFFAOYSA-N	459.594	2.812	5	1	JFBF	
O=C(c1ccc([N+](=O)[O-])o1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21	28459580	QWVIZFJAXJJUKO-QGZVFWFLSA-N	482.474	2.846	5	1	JFBF	
O=[N+]([O-])c1ccc(Cl)c(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	28572673	OEOZXZDMNLUEFM-QFIPXVFZSA-N	492.914	2.824	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@@H](O)CC	4151953	KPKYJPYURKWONM-BKAZIGDYSA-N	487.509	2.990	5	1	JFBF	
CCNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12	29229138	GFQBDYBEQZBMLE-ZHRRBRCNSA-N	462.506	2.730	5	1	JFBF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc([N+](=O)[O-])cnc5[nH]4)nc3n2)cn1	587129044	BBGWCDQDLGHHFE-UHFFFAOYSA-N	454.401	2.910	5	1	JFBF	
CC(=O)OC[C@H]1O[C@@H](OCc2noc(-c3ccc([N+](=O)[O-])cc3)n2)[C@@H]2OC3(CCCC3)O[C@H]12	1772650270	AAVSGSKMVTYZDG-DLVXIWMQSA-N	461.427	2.504	5	1	JFBF	
Cn1cnnc1SCCc1nnc(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)o1	1857765597	QYKCJTBIQQJCAH-UHFFFAOYSA-N	478.541	2.782	5	1	JFBF	
CCN(CC)C(=O)[C@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)C1	28868221	ZVTMUHIIGOSIMS-AWEZNQCLSA-N	473.530	2.843	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@H](C)O)cc1	586934784	AWPRUUICBCGFBL-PSLIRLAXSA-N	485.316	2.643	5	1	JFBF	
C[N+]1(C)CCO[C@@](O)(c2ccc(CCCCc3ccc([C@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1	27858232	SNUOGMBBLJRUEM-HNRBIFIRSA-N	470.654	2.755	5	1	JFBF	
N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	587269925	GINDGSKJLCYIDP-ZDUSSCGKSA-N	462.260	2.830	5	1	JFBF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4039482	LMGWBCYQRNFIEG-VWNXMTODSA-N	497.552	2.939	5	1	JFBF	
COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)oc2c1	653795054	DFUWIPVIIHVPEV-UHFFFAOYSA-N	467.478	2.719	5	1	JFBF	
Cc1cccc(S(=O)(=O)N[C@H]2CCOC3(CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)C2)c1	1857539032	FZMFDLBEKIKHOI-INIZCTEOSA-N	463.512	2.629	5	1	JFBF	
CN(C)CCN=c1c2ccccc2n(C)c2c1oc1ccc(OCC(=O)NCCN(C)C)cc12	1772609037	XBQJNOHQSLKDMZ-UHFFFAOYSA-N	463.582	2.597	5	1	JFBF	
COc1cc([C@@H]2S[C@@H](C)C(=O)N2[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(OC)c1O	253825453	ZQHLVBFQXDCKIC-RPLLZPRCSA-N	462.480	2.976	5	1	JFBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1	587865967	RGBBGWBSOWMBJO-UHFFFAOYSA-N	476.375	2.858	5	1	JFBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCCCC1	82084286	QFXQFQPAEVNYPJ-QGZVFWFLSA-N	491.595	2.656	5	1	JFBF	
COc1ccccc1CCNC(=O)c1cnc(NCCNC(C)=O)nc1-c1cccc([N+](=O)[O-])c1	82136148	ACTJJJONSHHGTK-UHFFFAOYSA-N	478.509	2.581	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1	82149568	LJGQVAOQJHSXST-IAGOWNOFSA-N	466.542	2.838	5	1	JFBF	
O=[N+]([O-])c1ccc([C@H]2N[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CCC[C@H]2[C@@]32NNC(=S)N2)cc1	299846719	ZYCIBGWFEXZXNS-BKZNIZDZSA-N	454.512	2.984	5	1	JFBF	
O=C(NCCOCCO)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2	2483165	DWLDYEHLIXIWTF-UHFFFAOYSA-N	459.386	2.523	5	1	JFBF	
COCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc([N+](=O)[O-])cc1	82224936	FLURNDDTQNZGRV-UHFFFAOYSA-N	451.439	2.769	5	1	JFBF	
O=C(N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	169693036	NDNMHHFETMBSOL-HBDKFPAJSA-N	491.544	2.663	5	1	JFBF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	586934723	DMCJWTBLBPAZNT-CYBMUJFWSA-N	490.922	2.718	5	1	JFBF	
CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@@]32C[C@]3([N+](=O)[O-])CN4CC[C@H](O)[C@@H]4C[C@H]3C2(C)C)O1	2356857256	CHZKVIJGESHJJV-YMCAXCFWSA-N	469.538	2.521	5	1	JFBF	
O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	15895344	USEPJXFTMHTQNJ-UHFFFAOYSA-N	457.512	2.627	5	3	JFBF	
O=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCC(Oc2ccc(C(F)(F)F)nc2)CC1	73199013	FNGOMENMUQCWIE-ZDUSSCGKSA-N	457.365	2.646	5	1	JFBF	
CC[C@H](C)[C@H](OCc1ccccc1)[C@@H]1[C@@H](C(=O)NCC(=O)O)N[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-]	38430341	OHIWWPFGSIMSGH-FRLKXMCISA-N	469.538	2.793	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CCOCC1	770812	ANJRYZCHNXXIEK-IRLDBZIGSA-N	469.450	2.673	5	1	JFBF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049696	XVAKEYGGKBVWCI-WEZICIFLSA-N	453.451	2.835	5	1	JFBF	
O=C(CC[N+]12CCN(CC1)CC2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857586661	XPFSJFBIQJQVHV-UHFFFAOYSA-O	455.633	2.540	5	1	JFBF	
Nc1nn2c(O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2c1[N+](=O)[O-]	101356019	QMPAFOBHDQAPRM-UHFFFAOYSA-N	459.510	2.833	5	1	JFBF	
O=[N+]([O-])c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1	103254555	XOKFXIOZXSAJSM-GOSISDBHSA-N	480.359	2.936	5	1	JFBF	
Cc1cn([C@H]2C[C@H](n3cc(-c4cc5ccccc5c5ccccc45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	103283811	FRMAHOSRGIBHKD-RBZQAINGSA-N	469.501	2.931	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@H](C)O)cc1	586936702	JPPWMNZGWRHODN-YMTOWFKASA-N	485.316	2.643	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CCOCC1	770813	ANJRYZCHNXXIEK-RBBKRZOGSA-N	469.450	2.673	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	4044930	BRRURVNMCJBMOL-GGAORHGYSA-N	484.509	2.629	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3C[C@H](C)C[C@@H](C)C3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149548	OJZSPVSBHMOWQL-IAGOWNOFSA-N	466.542	2.838	5	1	JFBF	
C[C@]1([C@H]2Cc3ccc4oc5c(N6CC[C@H](N)C6)c(F)cc6c(=O)c(C(=O)O)cn(c4c3O2)c56)CO1	100859559	CKDNHQVHGHKQIG-KHCFPHODSA-N	479.464	2.666	5	1	JFBF	
O=C([C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	768715	SPZAOHJKVPSQED-AZUAARDMSA-N	459.842	2.928	5	1	JFBF	
O=[N+]([O-])c1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1[N+](=O)[O-]	586942313	JOXHXFFBJASJBJ-UHFFFAOYSA-N	462.263	2.682	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC	4049839	RMNNIDFPVWWJQU-VWNXMTODSA-N	496.520	2.833	5	1	JFBF	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587267056	SQNDFJHQDCABBH-RBZFPXEDSA-N	455.475	2.665	5	1	JFBF	
CCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1=O	13559501	YERSTMYMPKDGOL-UHFFFAOYSA-N	485.478	2.556	5	1	JFBF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)O[C@@H]3O[C@@]4(C)O[C@]23[C@H]1C[C@H]4O	1857550354	SXOZAAIRTMSYBK-UXTXGYSOSA-N	486.525	2.939	5	1	JFBF	
COc1cc(OC)c(/C=C/S(=O)(=O)Nc2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)c(OC)c1	96908650	BNZJWYKZYLFSSK-AATRIKPKSA-N	469.428	2.950	5	1	JFBF	
COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OC[C@@H](C)C(=O)OC)c(OC)cc(O)c1[N+](=O)[O-]	473135774	KSPCJAHPTUZLJQ-LLVKDONJSA-N	493.421	2.868	5	1	JFBF	
CCOC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2c1	586941442	TWYFQSPRUUCDLG-UHFFFAOYSA-N	450.498	2.848	5	1	JFBF	
O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(N4CCOCC4)cc3)n2)nc1	1772573802	LUGYCSRWYZHFTE-UHFFFAOYSA-N	487.524	2.993	5	1	JFBF	
C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	1857613060	KXQJUWJZMJDPJJ-MRXNPFEDSA-N	450.366	2.916	5	1	JFBF	
CCCCNS(=O)(=O)c1ccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2c1	586920330	IPIYUAFHOPPJIX-UHFFFAOYSA-N	452.514	2.523	5	1	JFBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(=O)c3cc([N+](=O)[O-])ccc3s2)CC1	1772586926	QJNFRSQQJSCRSW-UHFFFAOYSA-N	456.440	2.827	5	1	JFBF	
COc1c(Cl)c(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)c(Cl)c(OC)c1OC	13762710	QGYFJGIUMVIQQH-UHFFFAOYSA-N	463.281	2.778	5	1	JFBF	
Cc1cc(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1	96934848	RZJIJGAVWJVWOX-UHFFFAOYSA-N	469.523	2.756	5	1	JFBF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1	587264937	AVACYDOPOOMNBB-CWTRNNRKSA-N	492.514	2.944	5	1	JFBF	
Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2oc1=O	1911571065	KGFSBCYTVWTKDF-UHFFFAOYSA-N	491.456	2.886	5	1	JFBF	
COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCCN3CCCCC3)c([N+](=O)[O-])c2)c1	15937563	OETNXDWERJCCEE-NRFANRHFSA-N	499.568	2.856	5	3	JFBF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	768029	QOMSZLQNCPVWCQ-YHJVDBJQSA-N	461.858	2.956	5	1	JFBF	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4054656	QOMSZLQNCPVWCQ-MJWYBRSISA-N	461.858	2.956	5	1	JFBF	
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c([N+](=O)[O-])c3c(c2OC)OCO3)CCN1C	114383316	MSOSTXVRGMHBBF-SJORKVTESA-N	458.423	2.790	5	1	JFBF	
Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OS(C)(=O)=O)ccc3n(C)c12	26280124	OMUCLZBHHOYGAI-UHFFFAOYSA-N	454.552	2.818	5	1	JFBF	
CC(C)(C)C1CS(=O)(=O)C(c2cc([N+](=O)[O-])cc(Br)c2O)S(=O)(=O)C1	13733475	GCTZPWMTVYTLMF-UHFFFAOYSA-N	456.336	2.567	5	1	JFBF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049134	WENPNIYFEHENFI-UNMCSNQZSA-N	454.483	2.873	5	1	JFBF	
O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1	82149210	SRWQOLFAGBPBMP-UHFFFAOYSA-N	463.450	2.547	5	1	JFBF	
CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C/C(=O)C(C)(C)C	100564793	BXUSIJOVPNGAQQ-XWIPEQAGSA-N	497.573	2.829	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4049020	NCPYTLRTLMIOOI-OTPBECDQSA-N	456.499	2.770	5	1	JFBF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C1	82149720	KDUNOMCWHIZCKZ-JZXOWHBKSA-N	466.542	2.872	5	1	JFBF	
CS(=O)(=O)N1CCN(c2cc3ncnc(NCCc4ccc(Cl)cc4)c3cc2[N+](=O)[O-])CC1	27631205	FHXJEDKXOKPNTF-UHFFFAOYSA-N	490.973	2.928	5	1	JFBF	
O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1	299832306	UNZGSIBUKQNVCI-UHFFFAOYSA-N	470.530	2.895	5	1	JFBF	
CN(C)CCCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1	72108696	QIESUVSXDMQLDD-UHFFFAOYSA-N	480.594	2.782	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1	82149560	LJGQVAOQJHSXST-CALCHBBNSA-N	466.542	2.838	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCOCCO)cc1	4041235	AUJJYTOEMWDWOS-PZJWPPBQSA-N	476.917	2.531	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3C[C@H](C)C[C@@H](C)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135651	LBRVYFFOJOEYCD-IAGOWNOFSA-N	466.542	2.838	5	1	JFBF	
COc1cc(OC(C)=O)c2c(oc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc32)c1OC(C)=O	166940660	XZZMGHIQKPHJOZ-UHFFFAOYSA-N	458.375	2.656	5	1	JFBF	
CN(C)C1=N[C@@H](c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2F)NC(=N)N1	1857540315	VUAAHNUBXPMSJA-SFHVURJKSA-N	467.421	2.539	5	1	JFBF	
O=C1O[C@@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1	1772611192	IVDPIGZFSVXPKK-KRWDZBQOSA-N	487.513	2.882	5	1	JFBF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1	98084245	RKFOFEBQJZUONZ-UHFFFAOYSA-N	493.501	2.731	5	1	JFBF	
COc1cc([N+](=O)[O-])ccc1NC(=S)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	1857615140	AYQAWASAPNSIMS-OKFYXZINSA-N	494.529	2.711	5	1	JFBF	
CN1CCN(CCCn2c3c(sc4ncccc43)c(=O)n3nnc(-c4ccccc4)c23)CC1	96928509	VCHXEXBDVDSHGI-UHFFFAOYSA-N	459.579	2.958	5	1	JFBF	
COC(=O)c1ccc(-n2c(O)ccc2OCCn2c([N+](=O)[O-])cnc2C)c(O[C@@H]2CCOC2)c1	587924823	KNWQXQFBKLOURF-MRXNPFEDSA-N	472.454	2.629	5	1	JFBF	
COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4041990	RBANNTLEZLELSX-JTHBVZDNSA-N	486.525	2.923	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4049021	NCPYTLRTLMIOOI-ZFGLAFRWSA-N	456.499	2.770	5	1	JFBF	
CCOc1cc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	962930688	YWRPCTMGLNXDMF-RBZFPXEDSA-N	457.483	2.782	5	1	JFBF	
CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O	2356812834	INLGDUWRFZHZNN-UBFQBMNUSA-N	473.478	2.724	5	1	JFBF	
CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1cccc([N+](=O)[O-])c1	82135477	ANTIAUHLSJWPHW-UHFFFAOYSA-N	461.519	2.625	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149542	OJZSPVSBHMOWQL-CALCHBBNSA-N	466.542	2.838	5	1	JFBF	
CCOC(=O)C1=C(Cn2ccnc2)N=C(Cn2ccnc2)[C@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	169726958	WNMRHTOLQICZGD-SFTDATJTSA-N	492.492	2.533	5	1	JFBF	
COc1cccc([N+](=O)[O-])c1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686853	LTKUEETWNMQYNH-ZCVJKFOLSA-N	491.500	2.806	5	1	JFBF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc([N+](=O)[O-])cc2)C1	29126042	RVJHUKDRTIAIJW-QGZVFWFLSA-N	450.417	2.734	5	1	JFBF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)cc2c1=O	103176538	VZOJMDKPUIYKRZ-UHFFFAOYSA-N	456.430	2.997	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1	4042093	PLQVJZJUBMFOHK-YQOCOVSOSA-N	496.520	2.901	5	1	JFBF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049135	WENPNIYFEHENFI-IRLDBZIGSA-N	454.483	2.873	5	1	JFBF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4054658	QOMSZLQNCPVWCQ-VIZZQPHQSA-N	461.858	2.956	5	1	JFBF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)C(C)C)cc1	586933256	OGGYGGNKJYJRSE-IBGZPJMESA-N	463.491	2.922	5	1	JFBF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1ccc2cc(Br)c([N+](=O)[O-])cc21	17216457	PXIOXYQPNAXNHQ-AKHDSKFASA-N	499.270	2.636	5	1	JFBF	
C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	95604484	JBOGJVBMORPZQU-OAHLLOKOSA-N	471.535	2.828	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@H](C)O)cc1	586934786	AWPRUUICBCGFBL-VFZGTOFNSA-N	485.316	2.643	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@@H](O)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28471492	PNWZHIFVZCKNBT-BGWODGLRSA-N	485.496	2.656	5	1	JFBF	
CO[C@@H]1[C@@H](CO)O[C@@H]2[C@H]([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	28764265	BYYXDBXURNZZRR-SFSUPHRBSA-N	483.480	2.606	5	1	JFBF	
CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O	2356812833	INLGDUWRFZHZNN-OXEMCWFDSA-N	473.478	2.724	5	1	JFBF	
COc1ccc2c(c1)c1c3c(c4c5c(n(C[C@@H](O)CN(C)C)c4c1n2C)CC=CC5)C(=O)NC3=O	78936586	IKPLQYOBLDZEMF-AWEZNQCLSA-N	472.545	2.756	5	1	JFBF	in-vitro
COc1cc([N+](=O)[O-])ccc1NC(=S)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	1857615139	AYQAWASAPNSIMS-AGFSROSKSA-N	494.529	2.711	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1[N+](=O)[O-]	586940717	DDRDKHNIHHYSJD-UHFFFAOYSA-N	477.568	2.504	5	1	JFBF	
O=C(Nc1ccccc1C(=O)O)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1	13553648	GLMIFAZDZFKOMG-UHFFFAOYSA-N	494.376	2.574	5	1	JFBF	
CCCC(=O)OCc1cc(=O)n(C)c2c3c4c(cc12)c(COC(=O)CCC)cc(=O)n4CO3	238774058	CGFXAGKANRJGHK-UHFFFAOYSA-N	454.479	2.890	5	1	JFBF	
N=c1c(C(=O)NCC(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1	1857759287	APEGKRNYXSGTRL-UHFFFAOYSA-N	463.497	2.790	5	1	JFBF	
C=CC(=O)NCCCN(C)c1ccc([N+](=O)[O-])c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1	1857564123	OVOUCQIBOGFLEA-UHFFFAOYSA-N	473.489	2.772	5	1	JFBF	
COC(=O)c1cc(Br)c2[nH]c(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1	586920481	RUVNJLIDZLCPEM-UHFFFAOYSA-N	454.258	2.994	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28471484	PNWZHIFVZCKNBT-FFUKXMTKSA-N	485.496	2.656	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n(CC(=O)NCC(=O)O)c3c3[nH]c4ccccc4c23)C1=O	40392820	WLQUBJTZQPOYJB-UHFFFAOYSA-N	454.442	2.856	5	1	JFBF	
CC(C)[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN(C)C	82082476	OXAFUVQPQCZLAE-GOSISDBHSA-N	464.544	2.594	5	1	JFBF	
Cc1cc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1[N+](=O)[O-]	586938315	WMYVATKPXYPNLU-GOSISDBHSA-N	496.549	2.894	5	1	JFBF	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(CCc4cccs4)c3nc12	1857595815	ZAXXDKPJBLHVHJ-MRXNPFEDSA-N	463.563	2.650	5	1	JFBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N1CCCCC1	82084213	XDZTVSDJBLKYSO-GOSISDBHSA-N	491.595	2.656	5	1	JFBF	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4039117	BYHHQKIGXDDUGT-VZPUWSDOSA-N	486.525	2.657	5	1	JFBF	
CCc1cnc(N2CCC([N+]3([O-])Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1	95593558	IYEPUSFSTPCBDL-UHFFFAOYSA-N	486.573	2.765	5	1	JFBF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1	587267181	VDBDIBFSRZOJHE-BLVKFPJESA-N	492.514	2.992	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1[N+](=O)[O-]	586941699	VKDQEIHMRTWVKV-UHFFFAOYSA-N	458.424	2.993	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1Cc1cn(CCCCCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1	1857572980	BNXSSTMBRUESEZ-UHFFFAOYSA-N	457.878	2.793	5	1	JFBF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])o2)CC1	40423839	ADPQGLQYCSLPFE-UHFFFAOYSA-N	480.905	2.731	5	1	JFBF	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(CN3CCOCC3)cc2[nH]1	587266291	KLFRSJKYBDWZJL-XCLFUZPHSA-N	456.459	2.746	5	1	JFBF	
NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82086054	DOVCFLPIDTVLAG-KRWDZBQOSA-N	470.507	2.535	5	1	JFBF	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587266342	KULAEHFSUFQISH-MEDUHNTESA-N	480.441	2.973	5	1	JFBF	
COc1cc([C@@H]2OC[C@]3(O)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])OC[C@H]23)c([N+](=O)[O-])cc1OC	2356819398	VPOQGWSESRYDJD-CDEPPOAISA-N	492.437	2.728	5	1	JFBF	
CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4205407	ZSLGUHQJZMRMKU-MJWYBRSISA-N	461.858	2.956	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN([C@H](C)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	28861888	ZKQFJQMRWKFYHS-PBHICJAKSA-N	475.477	2.671	5	1	JFBF	
O=C(O)c1ccc(O)c2nc3c4c(ccc3nc12)[C@@H]1Cc2nc3cccc(O)c3nc2[C@H](O4)[C@H]1O	1857548702	GTOOBNVUAQLCTL-UNJFYZGVSA-N	468.425	2.970	5	1	JFBF	
COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NC[C@H](O)CO)c([N+](=O)[O-])cc1OC	2482060	WECAADHCSGOFCT-NSHDSACASA-N	477.857	2.670	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3cncc(Br)c3[nH]2)cc1[N+](=O)[O-]	586940738	DVLLEIJYHJOUSU-UHFFFAOYSA-N	458.319	2.829	5	1	JFBF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(C(F)(F)F)nc3)cn1)C2	72123603	NRXIMYZYYGBBII-ZDUSSCGKSA-N	452.349	2.519	5	1	JFBF	
O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1	82135400	JHZLXECSPYOITC-UHFFFAOYSA-N	463.450	2.547	5	1	JFBF	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587266337	KULAEHFSUFQISH-BDJLRTHQSA-N	480.441	2.973	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@H](C)C3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149546	OJZSPVSBHMOWQL-IRXDYDNUSA-N	466.542	2.838	5	1	JFBF	
CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135707	SYSPOPDYSVLUHK-KRWDZBQOSA-N	452.515	2.626	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@@H](CO)[C@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	299807339	XBMRLPMRDGHFRP-TTYHFUOFSA-N	499.523	2.904	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1	9133348	IYRBQJUOZJVYJC-AWEZNQCLSA-N	481.481	2.722	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCOCCO	4152557	AYMQRCGCZOSWNY-CTNGQTDRSA-N	477.901	2.864	5	1	JFBF	
COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H]23	299861284	IDLXRLMYAAGNDL-UODZHRGOSA-N	463.556	2.578	5	1	JFBF	
O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)n1ncc2ccc(Cl)cc2c1=O	587653730	FSDAARDGOBHWAE-UHFFFAOYSA-N	476.898	2.699	5	1	JFBF	
CN(C)S(=O)(=O)c1ccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2c1	587270493	KTMGIZZSNCWLAH-UHFFFAOYSA-N	457.512	2.741	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3c(Br)ccnc3[nH]2)cc1[N+](=O)[O-]	586941140	ONKKIFNQIAIREA-UHFFFAOYSA-N	458.319	2.829	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3CCN(C)CC3)c2c1	587620755	GLCJDRKQWJNYIF-UHFFFAOYSA-N	459.528	2.946	5	1	JFBF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc([N+](=O)[O-])nn5C)[nH]c4c3)cc2)CC1	587275195	YVJWBTZKBGECEZ-UHFFFAOYSA-N	474.525	2.871	5	1	JFBF	
Cc1cccc(S(=O)(=O)N[C@@H]2CCOC3(CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)C2)c1	1857539033	FZMFDLBEKIKHOI-MRXNPFEDSA-N	463.512	2.629	5	1	JFBF	
NCCCNCCCCNCCCNCCCNC(=O)c1c2ccccc2nc2ccccc12	27559958	VXILKYLCKQIJTD-UHFFFAOYSA-N	464.658	2.796	5	1	JFBF	
CC(=O)Oc1ccc2c(=O)c3c(sc4c(=O)c5ccc(OC(C)=O)cc5c(=O)c43)c(=O)c2c1	1857597178	LUUMBZJSVGCWSB-UHFFFAOYSA-N	460.419	2.528	5	1	JFBF	
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O	13381008	LPJRGKHCMHTXJG-XMSQKQJNSA-N	498.440	2.962	5	1	JFBF	biogenic
COC(=O)[C@H]1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC[C@]12OC[C@H](C)O2	95575894	TUHYXNFWDMPTTO-PCULOGHHSA-N	489.428	2.714	5	1	JFBF	
CO[C@@H]1[C@@H](CO)O[C@@H]2[C@H]([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4=O	28764259	MRWKKPUKEHGBOP-IFEKXBSVSA-N	497.507	2.949	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587272791	AKQPNHZSFKQUKB-UHFFFAOYSA-N	499.470	2.947	5	1	JFBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587056711	TUQSCIIHRWTMGL-OAHLLOKOSA-N	451.892	2.899	5	1	JFBF	
C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1	13840009	VQMDPCSBGFAJGS-NSHDSACASA-N	490.275	2.863	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3cnc([N+](=O)[O-])n3)c2c1	587620874	IDZKEIVQGNZZNW-UHFFFAOYSA-N	473.427	2.683	5	1	JFBF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1	587267185	VDBDIBFSRZOJHE-CWTRNNRKSA-N	492.514	2.992	5	1	JFBF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049694	XVAKEYGGKBVWCI-LXGVVRJTSA-N	453.451	2.835	5	1	JFBF	
Cc1cn([C@H]2C[C@H](n3nncc3-c3cc4ccccc4c4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O	103283814	HMZKDYNENHJRBE-QPTUXGOLSA-N	469.501	2.931	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C[C@@H](O)[C@@H]1O	28476252	FYFDJUOWHPAPNA-ZLYDQFINSA-N	470.485	2.928	5	1	JFBF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)C(C)C)cc1	586933261	OGGYGGNKJYJRSE-LJQANCHMSA-N	463.491	2.922	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC	4051971	FXSAKVRDSVEHFJ-FPOVZHCZSA-N	457.483	2.839	5	1	JFBF	
O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049821	WHWHFXMZKNGXSZ-FYYLOGMGSA-N	480.477	2.544	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cn3cnc([N+](=O)[O-])n3)c2c1	587621467	UISQOONQWPZNFJ-UHFFFAOYSA-N	487.454	2.742	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCC(C)(C)CO	770997	KLHDMZGOBGRLOS-IFMALSPDSA-N	485.493	2.949	5	1	JFBF	
O=C(NCCCN1CCCC1)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085267	FIJFJPHDDSHKSQ-IBGZPJMESA-N	457.556	2.925	5	1	JFBF	
C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C1	82149725	KDUNOMCWHIZCKZ-BQFCYCMXSA-N	466.542	2.872	5	1	JFBF	
Cc1cc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1[N+](=O)[O-]	586938316	WMYVATKPXYPNLU-SFHVURJKSA-N	496.549	2.894	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	28522372	OBBYHRJXZPVDSK-SFHVURJKSA-N	475.477	2.501	5	1	JFBF	
O=C(C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccc([N+](=O)[O-])cc1	29326173	VFHANFHHKKYEFX-AWEZNQCLSA-N	459.256	2.877	5	1	JFBF	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c(F)c1	40899272	OCOMWZZJGDCKEG-FQEVSTJZSA-N	481.488	2.673	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@H](O)[C@@H](O)[C@H]1O	253636656	NVDKVGZFKMDMHD-XDKABNQFSA-N	485.496	2.655	5	1	JFBF	
O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1	82195827	JHPCFNVRTMWSLD-IGCXYCKISA-N	452.920	2.607	5	1	JFBF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c([N+](=O)[O-])c(Br)ccc2[nH]1	587180757	ZJSDVKRARACBGB-UHFFFAOYSA-N	492.027	2.937	5	1	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@@]2(O)[C@]3(O)CCC[C@H]3C=C[C@]2(O)[C@@H]1O	2356352448	UANFWFDTASCUSA-KXJNCVKASA-N	487.508	2.660	5	1	JFBF	
CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135708	SYSPOPDYSVLUHK-QGZVFWFLSA-N	452.515	2.626	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4038912	RLUMYYAEYWSPDZ-LIAVLPADSA-N	499.568	2.836	5	1	JFBF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc1	98084244	PCTOLWQHBXKEST-UHFFFAOYSA-N	493.501	2.731	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCOCCO)cc1	4041239	AUJJYTOEMWDWOS-FPOVZHCZSA-N	476.917	2.531	5	1	JFBF	
O=[N+]([O-])c1cc(-c2nnn(CSc3nnnn3-c3ccc(Cl)cc3)n2)cc([N+](=O)[O-])c1	1772587723	RPZWYLXXDCKZPO-UHFFFAOYSA-N	460.823	2.535	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@H](O)CC	770416	BPWSUJMOUVKKIL-YIKPVDIZSA-N	471.466	2.701	5	1	JFBF	
O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1	169160306	OGSHMZAGNJFKSO-LZWISDTBSA-N	477.565	2.986	5	1	JFBF	
COC(=O)c1cc(Br)c2[nH]c(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1	587270572	NNPNSOIJUSAJME-AWEZNQCLSA-N	476.287	2.919	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2)CC1	1772643783	FPAFHFHJHFJWLA-MRXNPFEDSA-N	455.993	2.954	5	1	JFBF	
COc1cc([C@@H]2OC[C@@H]3[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])OC[C@]23O)c([N+](=O)[O-])cc1OC	2356819399	VPOQGWSESRYDJD-IKAHLAFJSA-N	492.437	2.728	5	1	JFBF	
C[C@@H]1CC(=O)N(CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCCN2C(=O)C[C@@H](C)C2=O)C1=O	29206132	HDSFEZNHZZFGJU-DHIUTWEWSA-N	494.721	2.660	5	1	JFBF	
C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@@H](O)[C@@H](O)[C@H]1O	40479601	NVDKVGZFKMDMHD-VMUJGCKNSA-N	485.496	2.655	5	1	JFBF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc([N+](=O)[O-])c4[nH]3)cccc12	586938798	XXOUGKNHEFTMIJ-INIZCTEOSA-N	482.522	2.585	5	1	JFBF	
Cc1ccc(OC[C@@]2(C(C)(C)C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c([N+](=O)[O-])c1	963223428	QHNFRECCKGZAET-KEWLPNKHSA-N	467.526	2.705	5	1	JFBF	
COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4041987	RBANNTLEZLELSX-GGAORHGYSA-N	486.525	2.923	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C[C@@H](O)[C@H]1O	253637897	FYFDJUOWHPAPNA-WFGPKKOVSA-N	470.485	2.928	5	1	JFBF	
COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]23	299861984	IYCKBFPDPFVFQH-CENBZESJSA-N	463.556	2.578	5	1	JFBF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	586945930	MWKZDTBEZICHHQ-GFCCVEGCSA-N	461.456	2.812	5	1	JFBF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587265131	NNJGYRIERJKZTF-LBPRGKRZSA-N	476.471	2.573	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@@H](O)[C@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	299806020	PNWZHIFVZCKNBT-VQIKXDESSA-N	485.496	2.656	5	1	JFBF	
CCOC(=O)c1cn(C[C@H](O)Cn2cnc([N+](=O)[O-])c2)c2c(Cl)cc(Cl)cc2c1=O	299819752	FLIWFNWJYREHIA-LLVKDONJSA-N	455.254	2.651	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCC(C)(C)CO	770996	KLHDMZGOBGRLOS-RBBKRZOGSA-N	485.493	2.949	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(NCc3ccc(C)o3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149244	DRBIKOJFHNCOGY-UHFFFAOYSA-N	464.482	2.870	5	1	JFBF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	586934728	DMCJWTBLBPAZNT-ZDUSSCGKSA-N	490.922	2.718	5	1	JFBF	
O=C(O)Cn1cc(I)c(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)n1	587185409	JIUBIBXUDLJAGE-UHFFFAOYSA-N	492.027	2.786	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@@H](O)[C@@H](CO)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28477457	XBMRLPMRDGHFRP-XLNTUCKNSA-N	499.523	2.904	5	1	JFBF	
COc1ccccc1CCNc1ncc(C(=O)NCCNC(C)=O)c(-c2cccc([N+](=O)[O-])c2)n1	82136123	KXIXPKGDXQQCPI-UHFFFAOYSA-N	478.509	2.581	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCOCCO	4152559	AYMQRCGCZOSWNY-FPOVZHCZSA-N	477.901	2.864	5	1	JFBF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4050860	RAZQIBUWYBPAGH-KQMFARMTSA-N	455.467	2.939	5	1	JFBF	
O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1)N1CCOCC1	82134742	VCOSGHWGNGOQQQ-UHFFFAOYSA-N	463.450	2.865	5	1	JFBF	
COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3cccc([N+](=O)[O-])c23)c1C(=O)OC	587647776	PINLNZJIKZAKCH-UHFFFAOYSA-N	451.395	2.906	5	1	JFBF	
O=C([C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	4208269	BSQYZRBMVQERPP-UYAOXDASSA-N	459.842	2.928	5	1	JFBF	
CS(=O)(=O)c1ccc(C(=O)NCC(=O)N(Cc2ccccc2)c2ccccc2)cc1[N+](=O)[O-]	95603237	YPBIOHPEFGEQBR-UHFFFAOYSA-N	467.503	2.962	5	1	JFBF	
COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC	4049837	RMNNIDFPVWWJQU-ISKFKSNPSA-N	496.520	2.833	5	1	JFBF	
CO[C@@H]1[C@H](O)[C@H](O)[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	2356803988	XQEYSLLYHGBNMQ-XXETWWQQSA-N	483.480	2.738	5	1	JFBF	
C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1	66167315	BMUZQPIUADMFQB-MRXNPFEDSA-N	470.551	2.793	5	1	JFBF	
O=C(NCCCN1CCCC1)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82085373	VGBMVZGLLXMFRX-IBGZPJMESA-N	457.556	2.925	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4038926	RLUMYYAEYWSPDZ-CHVDNLQBSA-N	499.568	2.836	5	1	JFBF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C1	82214869	UAZDFAUSEPOEAN-JZXOWHBKSA-N	466.542	2.872	5	1	JFBF	
CCc1cnc(N2CCC([N@+]3([O-])Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1	261117109	IYEPUSFSTPCBDL-PMERELPUSA-N	486.573	2.765	5	1	JFBF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4050864	RAZQIBUWYBPAGH-OPVYFBEMSA-N	455.467	2.939	5	1	JFBF	
CCOC(=O)c1cn(C[C@@H](O)Cn2c([N+](=O)[O-])cnc2C)c2cc(C(F)(F)F)ccc2c1=O	299825620	ZJFZKXXRFRDOAD-CYBMUJFWSA-N	468.388	2.671	5	1	JFBF	
COc1cc2c(=O)n(CCN(C)CCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	29044685	XJYYWQPJMRZABC-UHFFFAOYSA-N	478.549	2.942	5	1	JFBF	
NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=O)NCc1ccccc1)C2	103257864	MMFJFDQNAMTJKI-UHFFFAOYSA-N	469.479	2.868	5	1	JFBF	
Cc1nc([N+](=O)[O-])cn1C[C@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2)CC1	1772578877	DTYTVUACJVISAE-INIZCTEOSA-N	455.993	2.954	5	1	JFBF	
O=C1CC(=O)[C@@](c2ccc(-c3ccccc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1	103588197	VWJFDSFQMZGQHZ-HHHXNRCGSA-N	484.512	2.895	5	1	JFBF	in-vivo
O=[N+]([O-])c1ccc(CSc2ncn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1	1857573303	NFLVVAULSLVUMH-HXUWFJFHSA-N	473.465	2.936	5	1	JFBF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Cc3cc([N+](=O)[O-])ccc3O)c3ccccc3N[C@H]21	27212328	LBAAIVZXZRLIKD-DOQQYFFYSA-N	484.512	2.875	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@H]4C[C@@H](O)[C@@H](CO)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28477460	XBMRLPMRDGHFRP-HUYLIWGRSA-N	499.523	2.904	5	1	JFBF	
CCOC(=O)CN(C)C(=O)OCN(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(C)(=O)=O	72179634	WXFIUHQZZOJTPV-UHFFFAOYSA-N	481.483	2.742	5	1	JFBF	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	82135763	QOMRRDJWFAVCRV-GOSISDBHSA-N	460.494	2.684	5	1	JFBF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)c[n+]1[O-])C2	473130097	JMOHMGVMQUCFPL-INIZCTEOSA-N	452.345	2.968	5	1	JFBF	
CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1	26376345	RFDXCZYPRNQLNK-BXRDHMEBSA-N	453.491	2.684	5	1	JFBF	
N[C@@H](CCc1nc2ccc(I)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	587271051	YILGIDFUFXGKSN-ZDUSSCGKSA-N	465.251	2.974	5	1	JFBF	
O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4049404	PIIBMWJTSQWJLW-CTNGQTDRSA-N	458.902	2.788	5	1	JFBF	
COC(=O)[C@H]1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC[C@@]12OC[C@H](C)O2	95575895	TUHYXNFWDMPTTO-QSOSSPEWSA-N	489.428	2.714	5	1	JFBF	
O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	772188	BSQYZRBMVQERPP-ICSRJNTNSA-N	459.842	2.928	5	1	JFBF	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CN(C)[C@@H]1C2	28950368	JZKDHOALYJMKLS-YOSAUDMPSA-N	464.566	2.987	5	1	JFBF	
CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@@H](C)O)[C@H](O)[C@H]3O)c21	83923118	MHEQKYHSXMKYKF-WISDERONSA-N	496.512	2.927	5	1	JFBF	in-vitro
O=C(N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	169693038	NDNMHHFETMBSOL-WRTQJIGLSA-N	491.544	2.663	5	1	JFBF	
COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3cc([N+](=O)[O-])ccc23)c1C(=O)OC	587647957	VPJKBDSZIVLEDT-UHFFFAOYSA-N	451.395	2.906	5	1	JFBF	
COc1cc([C@@H]2Oc3ccc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@H]2CO)cc(OC)c1O	13381027	ZIXRDOIIRHBBIP-AVRDEDQJSA-N	468.414	2.954	5	1	JFBF	biogenic
C[C@]1(O)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1O	13368220	LPTYIIOZCJOTKS-MCNPSASJSA-N	456.502	2.988	5	1	JFBF	in-vitro
O=C(CC[N@@+]12C[C@@H]3CC[C@H](C1)N32)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857607916	BMIKRCNZENOAGV-KGKDWMKOSA-O	453.617	2.986	5	1	JFBF	
Cn1nc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c(I)c1C(=O)O	587180196	ORXCGWSRQOJCGC-UHFFFAOYSA-N	492.027	2.937	5	1	JFBF	
CC(C)(C)OC(=O)N1[C@H](O)[C@@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	1857585614	ASWIMRMQBNFVPE-QFBILLFUSA-N	463.512	2.929	5	1	JFBF	
O=[N+]([O-])c1cc(Cn2nnnc2SCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc([N+](=O)[O-])c1	473134036	BDZFUWLTFUZSFC-UHFFFAOYSA-N	462.360	2.647	5	1	JFBF	
O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc([N+](=O)[O-])cc1)N1CCOCC1	82148044	BEVVUAYXUSRDMT-UHFFFAOYSA-N	463.450	2.865	5	1	JFBF	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	2356803985	XQEYSLLYHGBNMQ-IZHXFGPISA-N	483.480	2.738	5	1	JFBF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587128081	ITKSTALOANWZDF-UHFFFAOYSA-N	451.321	2.803	5	1	JFBF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1	586949397	VWHIOTMLPPISMC-UHFFFAOYSA-N	487.519	2.895	5	1	JFBF	
C[C@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@@H](O)[C@@H](O)[C@@H]1O	27095827	NVDKVGZFKMDMHD-VSMUCHHISA-N	485.496	2.655	5	1	JFBF	
CS(=O)(=O)Nn1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCCC3	35030626	RYTBHXUMBBTRET-UHFFFAOYSA-N	497.536	2.808	5	1	JFBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587271425	CSFIIJGHSXSJQL-STQMWFEESA-N	461.303	2.553	5	1	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@]3(O)CCC[C@@H]3CC[C@]2(O)[C@@H]1O	2356366730	PHELXOAFVFQZKE-SRLARYQZSA-N	489.524	2.884	5	1	JFBF	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(n3cc(-c4nc[nH]c5nccc4-5)cn3)CC2)cc1	1857563932	BSUWVXSWXNHEOW-UHFFFAOYSA-N	453.484	2.707	5	1	JFBF	
O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1cccn2c(=O)c3ccccc3nc12	4767665	RPWWDEQCEZCCNE-UHFFFAOYSA-N	459.525	2.929	5	1	JFBF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc([N+](=O)[O-])c1	29133516	NDNMHHFETMBSOL-XGTKUTNFSA-N	491.544	2.663	5	1	JFBF	
COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCCN3CCCCC3)c([N+](=O)[O-])c2)c1	15937564	OETNXDWERJCCEE-OAQYLSRUSA-N	499.568	2.856	5	3	JFBF	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82080847	SPTCCSDNDXAXPS-HXUWFJFHSA-N	479.562	2.881	5	1	JFBF	
CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c21	83923114	MHEQKYHSXMKYKF-UCDARZNSSA-N	496.512	2.927	5	1	JFBF	in-vitro
COC(=O)C1=CN(C(C)C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)=CC[C@H]12	1857549583	PNXZGYMBEMOMES-FYYLOGMGSA-N	468.554	2.582	5	1	JFBF	
C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4038889	VBOMPXYKASRYBV-ZGFCVWDJSA-N	483.525	2.548	5	1	JFBF	
Cc1ccnc(N[C@@H](NC(=O)OCCn2c([N+](=O)[O-])cnc2C)C(Cl)(Cl)Cl)n1	1857605698	GSQRFPBDNZVTLQ-NSHDSACASA-N	452.686	2.733	5	1	JFBF	
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCn1nnc2ccccc21)OCc1ccccc1	40408899	YWKWWDOKCMABMX-HXUWFJFHSA-O	479.494	2.831	5	1	JFBF	
COC[C@@H](F)Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1	72107642	QQVLTJCDPRETGN-SFHVURJKSA-N	485.541	2.815	5	1	JFBF	
CCc1nc2onc(-c3ccc([N+](=O)[O-])cc3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1	299863648	PMDSJRRIGLQIED-UHFFFAOYSA-N	461.434	2.875	5	1	JFBF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1	587264938	AVACYDOPOOMNBB-HXPMCKFVSA-N	492.514	2.944	5	1	JFBF	
Cc1cc(C[N+](C)(C)C)c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C[N+](C)(C)C)c1	1857568729	SIFASELTGCXHHD-UHFFFAOYSA-N	482.559	2.992	5	1	JFBF	
O=C(O)c1cc2c(c3nc4c(O)cccc4nc13)[C@@H]1Cc3nc4cccc(O)c4nc3[C@H](O)[C@H]1O2	2356732298	LUHDREMZHBQHFC-LBULQGQXSA-N	468.425	2.970	5	1	JFBF	
COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3cc([N+](=O)[O-])ccc23)c1C(=O)OC	587646992	BRVZDJOCJVKIQR-UHFFFAOYSA-N	465.378	2.626	5	1	JFBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)NC1CCN(CCn2c(=O)ccc3ncc(F)cc32)CC1	299833768	ZNXLWJADNMTWFR-UHFFFAOYSA-N	454.462	2.730	5	1	JFBF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82080846	SPTCCSDNDXAXPS-FQEVSTJZSA-N	479.562	2.881	5	1	JFBF	
COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)c1cccc([N+](=O)[O-])c1	1911584973	XFWIODPEFJOXRN-CCUPELQVSA-N	480.473	2.968	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1	96903980	XCLISRODWKYLNB-INIZCTEOSA-N	477.518	2.579	5	1	JFBF	
COC(=O)[C@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2)c2ccccc12)NC(=O)[C@@H](N)CCCCN	29408917	SFRHEWSBWYNWFB-SFTDATJTSA-N	499.593	2.762	5	1	JFBF	
CCOC(=O)C1=C(Cn2ccnc2)N=C(Cn2ccnc2)[C@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	169726960	WNMRHTOLQICZGD-RTWAWAEBSA-N	492.492	2.533	5	1	JFBF	
COC(=O)[C@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2)c2ccccc12)NC(=O)[C@H](N)CCCCN	29408922	SFRHEWSBWYNWFB-RTWAWAEBSA-N	499.593	2.762	5	1	JFBF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1	587267187	VDBDIBFSRZOJHE-HXPMCKFVSA-N	492.514	2.992	5	1	JFBF	
C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4038907	VBOMPXYKASRYBV-NZCIYTFRSA-N	483.525	2.548	5	1	JFBF	
COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1	29244710	AJUGMILYKYHZCC-UHFFFAOYSA-N	488.451	2.547	5	1	JFBF	
COCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1	82136014	POGOQYGYOXPCHP-UHFFFAOYSA-N	451.439	2.769	5	1	JFBF	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(I)cnc2[nH]1	587266955	QQNVAUKPQVMLEF-FUXBKTLASA-N	484.210	2.913	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)N3CCOCC3)c2c1	587621171	QYMWUISBUNPBIM-UHFFFAOYSA-N	474.495	2.666	5	1	JFBF	
CCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCNC(=O)c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1	136559499	XDGGBGNXQHJWKN-IRLDBZIGSA-N	494.504	2.974	5	1	JFBF	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587267062	SQNDFJHQDCABBH-ZUOKHONESA-N	455.475	2.665	5	1	JFBF	
CCN(CC)c1ccc(-c2nn(C(=O)c3nn(C)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1	587668073	YQOAFLPURLQYBA-UHFFFAOYSA-N	462.466	2.946	5	1	JFBF	
COc1ccccc1N1CCN(CCCCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1	45285315	ICAXJXBKECLWJQ-UHFFFAOYSA-N	479.541	2.516	5	1	JFBF	
Cc1nccc(CNS(=O)(=O)Cc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)n1	95581520	WNLBPIPPGQLBMU-UHFFFAOYSA-N	486.557	2.867	5	1	JFBF	
CCN(CC)[C@@H](c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1)c1nnnn1C(C)(C)C	95592650	FVERPAHGMNNOAF-ICSRJNTNSA-N	484.561	2.942	5	1	JFBF	
O=C([C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	4208270	BSQYZRBMVQERPP-QUCCMNQESA-N	459.842	2.928	5	1	JFBF	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(I)cnc2[nH]1	587266958	QQNVAUKPQVMLEF-WPPNPWJKSA-N	484.210	2.913	5	1	JFBF	
CC(C)(C)OC(=O)N1[C@@H](O)[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	1857585612	ASWIMRMQBNFVPE-APWZRJJASA-N	463.512	2.929	5	1	JFBF	
O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	766959	PIIBMWJTSQWJLW-FPOVZHCZSA-N	458.902	2.788	5	1	JFBF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	586938153	VFDDYVIBOJFSRW-OAHLLOKOSA-N	472.932	2.579	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@H](CO)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	299807338	XBMRLPMRDGHFRP-QLIIJSOBSA-N	499.523	2.904	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCC(C)(C)CO)cc1	4045632	CKTDJKFJCQNVIS-UNMCSNQZSA-N	484.509	2.616	5	1	JFBF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(C(=O)c3ccc(Br)s3)CC2)s1	40943393	XPSAHFKYHHPNHJ-UHFFFAOYSA-N	484.361	2.633	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1	82135681	MGJQWWAGYMSEAA-IRXDYDNUSA-N	466.542	2.838	5	1	JFBF	
O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)nc(NCCCn3ccnc3)n2)cc1	28130329	GXQOSMHJPPWZMW-UHFFFAOYSA-N	463.506	2.921	5	1	JFBF	
O=c1nc(N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)sc2ccc([N+](=O)[O-])cc12	1772621518	LQGABCHMQJKFTG-UHFFFAOYSA-N	472.508	2.992	5	1	JFBF	
O=C(CC[N@+]12C[C@@H]3CC[C@H](C1)N32)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857607917	BMIKRCNZENOAGV-MRNCKIIGSA-O	453.617	2.986	5	1	JFBF	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C1	82214873	UAZDFAUSEPOEAN-NUJGCVRESA-N	466.542	2.872	5	1	JFBF	
COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)c1ccc([N+](=O)[O-])cc1	1911586556	YGCHXRSWJKZUGT-CCUPELQVSA-N	480.473	2.968	5	1	JFBF	
CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@@]32C[C@]3([N+](=O)[O-])CN4CC[C@H](O)[C@H]4C[C@@H]3C2(C)C)O1	2356857255	CHZKVIJGESHJJV-NABVROPESA-N	469.538	2.521	5	1	JFBF	
O=c1oc2cc(OC[C@H](O)CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-]	29234964	RDQUKXHNHWGTLC-QGZVFWFLSA-N	489.912	2.618	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135649	LBRVYFFOJOEYCD-CALCHBBNSA-N	466.542	2.838	5	1	JFBF	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	82135722	LNBJBQJBPHHUEF-SFHVURJKSA-N	492.511	2.865	5	1	JFBF	
NCCCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCCCN)nn5)nc4c3n2)nn1	103257646	RSCPVSKZHLNOGV-UHFFFAOYSA-N	456.558	2.778	5	1	JFBF	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NC[C@@H]5CCCCN5)cc4c(=O)c3c2)cn1	95583049	FFOGUZFFTCKORB-NRFANRHFSA-N	477.590	2.710	5	1	JFBF	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cccc(Br)c2[N+](=O)[O-])c1OC	587937072	NLNILJMKTYCSNW-UHFFFAOYSA-N	457.233	2.595	5	1	JFBF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1ccc([N+](=O)[O-])c(F)c1	963667312	MXZWNYHBDLBAQV-PMVMPFDFSA-N	479.464	2.937	5	1	JFBF	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(n2cc(-c3nc[nH]c4nccc3-4)cn2)CC1	1857554890	OKHOUJNGWCNIBD-UHFFFAOYSA-N	453.484	2.707	5	1	JFBF	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	769622	BRRURVNMCJBMOL-JTHBVZDNSA-N	484.509	2.629	5	1	JFBF	
O=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CC[C@H](Oc2ccc(OC(F)(F)F)cc2)C1	73197062	GUTOBNJMXLOJDD-KBPBESRZSA-N	458.349	2.741	5	1	JFBF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	2356803984	XQEYSLLYHGBNMQ-DHMBBJFDSA-N	483.480	2.738	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@H](C)O)cc1	586934781	AWPRUUICBCGFBL-BJOHPYRUSA-N	485.316	2.643	5	1	JFBF	
NC(=O)c1cc(N2CCC(c3nc4cc(I)cnc4[nH]3)CC2)ccc1[N+](=O)[O-]	587262517	BIYMZZZGOLSRJL-UHFFFAOYSA-N	492.277	2.954	5	1	JFBF	
O=C(Nc1ncc([N+](=O)[O-])s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168287758	HXCVIDAELLEBAF-CYGHRXIMSA-N	459.572	2.810	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C\c5ccc([N+](=O)[O-])cc5)[C@H](C2)N(C)CC[C@@]314	38154963	VSIGMWSIMODNPX-GCTMCZCDSA-N	489.528	2.794	5	1	JFBF	
CCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCNC(=O)c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1	136559400	XDGGBGNXQHJWKN-RBBKRZOGSA-N	494.504	2.974	5	1	JFBF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)N2C(=O)[C@@H]2CCCN12	963226825	YCCBARSOIZOAPH-FUDKSRODSA-N	473.489	2.744	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCC(C)(C)CO)cc1	769792	CKTDJKFJCQNVIS-IRLDBZIGSA-N	484.509	2.616	5	1	JFBF	
Cc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[C@H]2N=C(N(C)C)NC(=N)N2)cc1	1857540395	SMMPCMAIHVVTFF-LJQANCHMSA-N	463.458	2.708	5	1	JFBF	
CCOC(=O)N1CCC(NC(=O)c2cccn3c(=O)c4cc(Br)ccc4nc23)CC1	4101460	ZEKABMWTZQOTIC-UHFFFAOYSA-N	473.327	2.961	5	3	JFBF	
O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	766961	PIIBMWJTSQWJLW-PZJWPPBQSA-N	458.902	2.788	5	1	JFBF	
CC(=O)Nc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	13554400	BEMXSWLOMCOYSK-SFHVURJKSA-N	489.428	2.735	5	1	JFBF	
COC(=O)[C@@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2)c2ccccc12)NC(=O)[C@H](N)CCCCN	29408920	SFRHEWSBWYNWFB-NHCUHLMSSA-N	499.593	2.762	5	1	JFBF	
COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NC[C@@H](C)O)c2cc1OC	82128868	VWEWESSENVPIPE-OAHLLOKOSA-N	468.514	2.675	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@H](O)CC	4151951	BPWSUJMOUVKKIL-XOJPMGEXSA-N	471.466	2.701	5	1	JFBF	
CCOC(=O)CNC(=O)CCCn1c(=O)c2c3ccccc3n(C)c2n2nnc(-c3ccccc3)c12	29052860	WRRZPXGZABTAFS-UHFFFAOYSA-N	486.532	2.662	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1	4042090	PLQVJZJUBMFOHK-IKBNZHKXSA-N	496.520	2.901	5	1	JFBF	
COc1cc([C@@H]2S[C@@H](C)C(=O)N2[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(OC)c1O	26956055	ZQHLVBFQXDCKIC-ORBZYBPHSA-N	462.480	2.976	5	1	JFBF	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CN(C)[C@@H]1C2	28950366	CFMKYZVCHNZHHU-YOSAUDMPSA-N	464.566	2.987	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@H](O)[C@H](O)[C@H]1O	253636655	NVDKVGZFKMDMHD-MZLBZWHASA-N	485.496	2.655	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C[C@H](O)[C@H]1O	136910924	FYFDJUOWHPAPNA-CPIBEDJHSA-N	470.485	2.928	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@H](O)[C@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	40540340	PNWZHIFVZCKNBT-CBJGFHJPSA-N	485.496	2.656	5	1	JFBF	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587227805	YHEHKJRCJCSDHX-UHFFFAOYSA-N	462.260	2.776	5	1	JFBF	
CN(C)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@@H](NC(=O)CN(C)C)C(C)(C)O2	28705838	CAMKRPOVSRARKW-OAQYLSRUSA-N	466.582	2.680	5	1	JFBF	
CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1	66252289	JHKSDYGUNAXKEG-DEOSSOPVSA-N	486.523	2.949	5	1	JFBF	
O=C(C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccc([N+](=O)[O-])cc1	29326178	VFHANFHHKKYEFX-CQSZACIVSA-N	459.256	2.877	5	1	JFBF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4O)CC3)c(F)cc2c1=O	653697663	JDQJAAYTODKRBI-UHFFFAOYSA-N	496.451	2.750	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(NC(=O)/C=C\c5ccc([N+](=O)[O-])cc5)[C@H](C2)N(C)CC[C@]314	100576055	VSIGMWSIMODNPX-BAGMQUSCSA-N	489.528	2.794	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@H](C)O)cc1	586936699	JPPWMNZGWRHODN-OTYXRUKQSA-N	485.316	2.643	5	1	JFBF	
C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C1	82214871	UAZDFAUSEPOEAN-BQFCYCMXSA-N	466.542	2.872	5	1	JFBF	
O=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	1772616257	IOYPJOJXHIZGKH-GGAORHGYSA-N	497.573	2.799	5	1	JFBF	
Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)c([N+](=O)[O-])c1	1857576145	CIRUPWKJVQXNRA-UHFFFAOYSA-N	455.496	2.990	5	1	JFBF	
Cc1cc(NCc2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	45358437	JNUHPSRMYPECKK-UHFFFAOYSA-N	468.539	2.816	5	1	JFBF	
O=C1CCN=C(SCc2cc(=O)oc3cc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)ccc23)N1	1857760724	VMMNZUNXKXAOAO-UHFFFAOYSA-N	489.487	2.578	5	1	JFBF	
CC(C)C[C@H](C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O)N1Cc2ccccc2C1=O	2356849468	ILIFLOZGDVZPAF-TVTNDZMWSA-N	464.522	2.773	5	1	JFBF	
CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H]([C@@H](C)O)[C@H](O)[C@H]3O)c21	83923119	MHEQKYHSXMKYKF-QGDSNCPQSA-N	496.512	2.927	5	1	JFBF	in-vitro
NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82086055	DOVCFLPIDTVLAG-QGZVFWFLSA-N	470.507	2.535	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)ncc3[nH]2)cc1[N+](=O)[O-]	586941874	XSWMIHHPYMSIAN-UHFFFAOYSA-N	458.319	2.829	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCOCCO	4152558	AYMQRCGCZOSWNY-PZJWPPBQSA-N	477.901	2.864	5	1	JFBF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1	587267183	VDBDIBFSRZOJHE-BUXKBTBVSA-N	492.514	2.992	5	1	JFBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N1CCCCC1	82084212	XDZTVSDJBLKYSO-SFHVURJKSA-N	491.595	2.656	5	1	JFBF	
OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc5ccc6cccc7ccc4c5c67)ncnc32)[C@H](O)[C@@H]1O	219197846	RLTHPBOMZZRVCC-GVDONAMHSA-N	481.512	2.947	5	1	JFBF	
CCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2c1=O	13559496	HDFLFLJPFXERPF-UHFFFAOYSA-N	485.478	2.556	5	1	JFBF	
CC(C)(O)[C@H](O)CCc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1	208116133	VMDINMNBWIADLI-QGZVFWFLSA-N	460.507	2.742	5	1	JFBF	
O=[N+]([O-])c1cc(CSc2nnn(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc([N+](=O)[O-])c1	473135172	GHXNUNYSMKGBGG-UHFFFAOYSA-N	462.360	2.647	5	1	JFBF	
C[C@H]1CC(=O)N(CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCCN2C(=O)C[C@@H](C)C2=O)C1=O	100785443	HDSFEZNHZZFGJU-ZRZAMGCNSA-N	494.721	2.660	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(NCc3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135784	BZYDRZZSFCTKEL-UHFFFAOYSA-N	460.494	2.968	5	1	JFBF	
COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]23	299868190	REBDIPBEHIKTCT-WGGAAMBXSA-N	463.556	2.578	5	1	JFBF	
O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	13864317	FVMGBBAXCHJDHB-UHFFFAOYSA-N	493.885	2.784	5	1	JFBF	
O=C(N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	87723669	NDNMHHFETMBSOL-PTNQIIBFSA-N	491.544	2.663	5	1	JFBF	
c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1	28761168	SGZQIRBZSUZHRX-UHFFFAOYSA-N	462.638	2.837	5	1	JFBF	
C[C@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@@H](O)[C@@H](O)[C@@H]1O	27095810	NVDKVGZFKMDMHD-LCOFEQHQSA-N	485.496	2.655	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CCOCC1	4153778	YIIOIYGYDVDLTN-JTHBVZDNSA-N	485.493	2.961	5	1	JFBF	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1	587269960	GRTWXBZAMAMIIG-UHFFFAOYSA-N	499.549	2.512	5	1	JFBF	
O=C(NCc1ccccc1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1	13553650	SUFHRMHFLBSOQQ-UHFFFAOYSA-N	464.394	2.554	5	1	JFBF	
Cc1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1	40845311	JEUPGLYFAZECGZ-UHFFFAOYSA-N	459.488	2.607	5	1	JFBF	
O=[N+]([O-])c1ccc([C@@H]2N[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CCC[C@H]2C32NNC(=S)N2)cc1	103216017	ZYCIBGWFEXZXNS-YRXWBPOGSA-N	454.512	2.984	5	1	JFBF	
CCOc1cc(CN=c2nn[nH][nH]2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	473148652	GPTRLLJLFPEZEG-UHFFFAOYSA-N	496.265	2.724	5	1	JFBF	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(I)cnc2[nH]1	587266956	QQNVAUKPQVMLEF-UHLUBPPHSA-N	484.210	2.913	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1	3963014	NXFHHHLDWRQIEH-HNNXBMFYSA-N	463.491	2.583	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(NCc3ccc(C)o3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135515	NKBIUHFWXOQBMX-UHFFFAOYSA-N	464.482	2.870	5	1	JFBF	
COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OC[C@H](C)C(=O)O)c(OC)cc(O)c1[N+](=O)[O-]	473136220	OBKCMFQKASDENF-JTQLQIEISA-N	479.394	2.779	5	1	JFBF	
CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccc([N+](=O)[O-])cc1	82149151	MJEKUAHZUZJWNS-UHFFFAOYSA-N	461.519	2.625	5	1	JFBF	
O=[N+]([O-])c1ccc(Cl)c(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	28572674	OEOZXZDMNLUEFM-JOCHJYFZSA-N	492.914	2.824	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)CN2CCCCC2)CC1	84706160	HFQVDDJNXKLYQG-UHFFFAOYSA-N	455.606	2.611	5	1	JFBF	
CN1CCN(CCCn2c(=O)c3sc4ncccc4c3n3nnc(-c4ccccc4)c23)CC1	95603983	OUJOJRCSAYLTBO-UHFFFAOYSA-N	459.579	2.958	5	1	JFBF	
CC(=O)N1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1	101410423	HGZZWWVTRBJNMP-UHFFFAOYSA-N	455.496	2.612	5	1	JFBF	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1	82149857	SFWNCUBLPPFKHT-SFHVURJKSA-N	492.511	2.865	5	1	JFBF	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1	82080929	UZCQBHIHEMJPGU-LJQANCHMSA-N	479.562	2.881	5	1	JFBF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(Cl)c([N+](=O)[O-])cc4[nH]3)cc2)CC1	586956913	ZGMXOAOESCSQSV-UHFFFAOYSA-N	463.903	2.644	5	1	JFBF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1	98084243	CNZMIORDDRFYFQ-UHFFFAOYSA-N	493.501	2.731	5	1	JFBF	
Cc1nc([N+](=O)[O-])cn1C[C@@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2)CC1	1772578881	DTYTVUACJVISAE-MRXNPFEDSA-N	455.993	2.954	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1	82135680	MGJQWWAGYMSEAA-CALCHBBNSA-N	466.542	2.838	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82150057	ILULXEJQURRMIQ-UHFFFAOYSA-N	460.494	2.968	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3ccnc(Br)c3[nH]2)cc1[N+](=O)[O-]	586941167	PRLHLBJUKWINKQ-UHFFFAOYSA-N	458.319	2.829	5	1	JFBF	
CCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(CCN(C)C)CC2)n1	73224886	YPQQWRKIBPPDRV-UHFFFAOYSA-N	457.583	2.809	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCC(N(C)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	28525559	DMCFYKUNZYWIOJ-KRWDZBQOSA-N	475.477	2.893	5	1	JFBF	
CN(Cc1cccc(F)c1)C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	95602886	TVMFBXODPCCULN-UHFFFAOYSA-N	477.514	2.648	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1[N+](=O)[O-]	586941653	UOXBECKITRQSHH-UHFFFAOYSA-N	465.557	2.612	5	1	JFBF	
Cn1nc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c(I)c1C(=O)O	587180535	UIPMNOCBUMMURG-UHFFFAOYSA-N	492.027	2.937	5	1	JFBF	
CCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2c1c(O)nc(=O)n2C	1857549647	KIZPTUNZXGMPHF-UHFFFAOYSA-N	452.880	2.538	5	1	JFBF	
COC(=O)[C@@H]1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC[C@]12OC[C@H](C)O2	254134897	TUHYXNFWDMPTTO-RPRQWQAVSA-N	489.428	2.714	5	1	JFBF	
COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1	29245999	WQTWZWJOKSFBJG-UHFFFAOYSA-N	488.451	2.547	5	1	JFBF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	586934436	BLKGDZYSBAMKOH-AWEZNQCLSA-N	472.932	2.579	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@]314	26846730	VSIGMWSIMODNPX-UXWNPHPLSA-N	489.528	2.794	5	1	JFBF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1	71296705	CJEZVSMISZHZPI-UHFFFAOYSA-N	472.523	2.545	5	1	JFBF	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1	82149859	SFWNCUBLPPFKHT-GOSISDBHSA-N	492.511	2.865	5	1	JFBF	
COc1cc([C@H]2Oc3c(OC)c([N+](=O)[O-])c4ccc(=O)oc4c3O[C@@H]2CO)c([N+](=O)[O-])cc1OC	64447078	GLRKIKXMJDDCJU-RHSMWYFYSA-N	490.377	2.509	5	1	JFBF	
O=C(c1ccc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2c1)N1CCN(CCO)CC1	587110119	SOIKQBSWDYUTKX-UHFFFAOYSA-N	477.443	2.831	5	1	JFBF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3[N+](=O)[O-])CC1)C(=O)C2	40919166	GVEXYBNCWXCTLK-BFUOFWGJSA-N	490.504	2.856	5	1	JFBF	
CCOC(=O)C1=C(Cn2ccnc2)N=C(Cn2ccnc2)[C@@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	169726957	WNMRHTOLQICZGD-LEWJYISDSA-N	492.492	2.533	5	1	JFBF	
C[N+]1(C)CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5	36311375	RMPWVEGPFQZBPZ-SDSLYQAOSA-O	484.550	2.683	5	1	JFBF	in-vivo
COc1cc2c(cc1OC)[C@@](C)(c1cc([N+](=O)[O-])nn1C)N(C(=O)c1ccccc1N)CC2	963158137	MWERBDMBEVFBLB-QHCPKHFHSA-N	451.483	2.890	5	1	JFBF	
O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049823	WHWHFXMZKNGXSZ-GGAORHGYSA-N	480.477	2.544	5	1	JFBF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4050857	RAZQIBUWYBPAGH-XSIDRNSHSA-N	455.467	2.939	5	1	JFBF	
COc1cc([C@H]2S[C@H](C)C(=O)N2[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(OC)c1O	26956084	ZQHLVBFQXDCKIC-LQGCGHSZSA-N	462.480	2.976	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4049019	NCPYTLRTLMIOOI-XDCJIHQESA-N	456.499	2.770	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCOC	4152905	SFDSEKJSBMOFTO-RBBKRZOGSA-N	471.466	2.967	5	1	JFBF	
CCOc1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	962930692	YWRPCTMGLNXDMF-RNODOKPDSA-N	457.483	2.782	5	1	JFBF	
N=C(c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1)N1CCOCC1	71282255	FAWYGDZVAXKFIK-UHFFFAOYSA-N	469.527	2.690	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O	1857620151	XIQBWLZIYFTHHM-INIZCTEOSA-N	463.494	2.900	5	1	JFBF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Cc3cc([N+](=O)[O-])ccc3O)c3ccccc3N[C@@H]21	27212117	LBAAIVZXZRLIKD-XQVMISGQSA-N	484.512	2.875	5	1	JFBF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c2)o1	586923598	RMTXSHFBXWKVKG-UHFFFAOYSA-N	458.412	2.966	5	1	JFBF	
CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O	1857637795	INLGDUWRFZHZNN-GLUARIRHSA-N	473.478	2.724	5	1	JFBF	
O=C(O)CC[C@@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1	1911572484	TUEDKFNMSFNCII-QGZVFWFLSA-N	478.299	2.566	5	1	JFBF	
COc1cc([C@@H]2Oc3c(OC)cc(/C=C\C(=O)OCC[N+](C)(C)C)cc3[C@H]2CO)ccc1O	238785019	LKDICJKKZARZLA-XSDOMPSISA-O	458.531	2.882	5	1	JFBF	
O=C1NC(=O)c2c1c1c3ccccc3ccc1c1c2c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	71332009	DMQVMKSMLUWKLK-ZHKMAXBCSA-N	468.465	2.596	5	1	JFBF	
NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085983	QTVGLNVPIGIACN-GOSISDBHSA-N	470.507	2.535	5	1	JFBF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	586938151	VFDDYVIBOJFSRW-HNNXBMFYSA-N	472.932	2.579	5	1	JFBF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4039499	LMGWBCYQRNFIEG-ISKFKSNPSA-N	497.552	2.939	5	1	JFBF	
O=C(O)Cn1cc(I)c(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)n1	587185388	JFKLIMHXAOAZLH-UHFFFAOYSA-N	492.027	2.786	5	1	JFBF	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4039110	BYHHQKIGXDDUGT-HNKPZJSLSA-N	486.525	2.657	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@H](C)O)cc1	586936700	JPPWMNZGWRHODN-XPTSAGLGSA-N	485.316	2.643	5	1	JFBF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5	100722735	CEBCASROENGJPG-WKIFMQPESA-N	489.528	2.881	5	1	JFBF	
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Nc1ccc([N+](=O)[O-])cc1	96937679	GPRHYESQEONDRT-KRWDZBQOSA-N	459.434	2.717	5	1	JFBF	
CCOC(=O)C1=C(COCCn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	169726925	NATUCUVJLLXXKH-UXHICEINSA-N	470.482	2.673	5	1	JFBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587056709	TUQSCIIHRWTMGL-HNNXBMFYSA-N	451.892	2.899	5	1	JFBF	
CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCOCCO	4212751	TTWMQUFWZCBFJN-LEWJYISDSA-N	467.519	2.751	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1	82149673	KZUXHAXLOJYTGN-UHFFFAOYSA-N	452.515	2.592	5	1	JFBF	
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCn1nnc2ccccc21)Oc1ccccc1	40395673	QSUJRXZCWDXNGJ-LJQANCHMSA-O	465.467	2.693	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4038910	RLUMYYAEYWSPDZ-PPYUERFYSA-N	499.568	2.836	5	1	JFBF	
CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@]12O	2356812832	INLGDUWRFZHZNN-KHNLFYSVSA-N	473.478	2.724	5	1	JFBF	
COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1	29247934	DGHNCDMWIFZJRY-UHFFFAOYSA-N	488.451	2.547	5	1	JFBF	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@]1(c2cccn2C)NCCc2ccc(C(=O)N(C)C)cc21	962922676	GEKZFPCMNIFBFS-VWLOTQADSA-N	477.521	2.672	5	1	JFBF	
CN(C)C1=N[C@H](c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2F)NC(=N)N1	1857540314	VUAAHNUBXPMSJA-GOSISDBHSA-N	467.421	2.539	5	1	JFBF	
COc1cc([N+](=O)[O-])ccc1NC(=S)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	1857615142	AYQAWASAPNSIMS-ZHNFZGJGSA-N	494.529	2.711	5	1	JFBF	
C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@@H](O)[C@@H](O)[C@@H]1O	27095805	NVDKVGZFKMDMHD-ACQPNMNKSA-N	485.496	2.655	5	1	JFBF	
C/C(=C\c1ncc(-c2ccc([N+](=O)[O-])cc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	27182137	ZSCGKRIOKYDHMH-SQXYYHDASA-N	488.537	2.954	5	1	JFBF	
C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	13840029	WYMWPMLXUNGNTA-ZETCQYMHSA-N	454.329	2.954	5	1	JFBF	
CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@@]32C[C@]3([N+](=O)[O-])CN4CC[C@H](O)[C@@H]4C[C@@H]3C2(C)C)O1	2356857254	CHZKVIJGESHJJV-JQGOGWEOSA-N	469.538	2.521	5	1	JFBF	
CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1	1772589511	TWVRAVFBOJGZNM-UHFFFAOYSA-N	457.511	2.808	5	1	JFBF	
NC(=O)c1cc(N2CCC(c3nc4ccc(CN5CCOCC5)cc4[nH]3)CC2)ccc1[N+](=O)[O-]	587262577	CRSZDKMXUSUJQQ-UHFFFAOYSA-N	464.526	2.786	5	1	JFBF	
COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC	2480268	KCCMAEMJUKACAZ-UHFFFAOYSA-N	475.429	2.812	5	1	JFBF	
CCOC(=O)c1cn(C[C@H](O)Cn2c([N+](=O)[O-])cnc2C)c2cc(C(F)(F)F)ccc2c1=O	299825625	ZJFZKXXRFRDOAD-ZDUSSCGKSA-N	468.388	2.671	5	1	JFBF	
CCOC(=O)Cc1ccc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2c1	586941763	WHHNTGUCFSRGBP-UHFFFAOYSA-N	464.525	2.777	5	1	JFBF	
CCOc1cc(N2CCOCC2)cc(OCC)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1	40847964	KTAVGAMQHIIAGR-UHFFFAOYSA-N	463.443	2.617	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCOC	4152907	SFDSEKJSBMOFTO-UNMCSNQZSA-N	471.466	2.967	5	1	JFBF	
CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Cc1ccccc1	66097273	ZBVNFWABNSELRO-UHFFFAOYSA-N	482.562	2.935	5	1	JFBF	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587227792	XSLFGFKNCOMNRU-UHFFFAOYSA-N	462.260	2.776	5	1	JFBF	
CCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1	1857594135	TWZQPSUHKYXAOB-UHFFFAOYSA-N	473.489	2.702	5	1	JFBF	
COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCc3ccccn3)c([N+](=O)[O-])c2)c1	15937551	PZBZUGVEIZBOJA-FQEVSTJZSA-N	479.493	2.966	5	3	JFBF	
C[C@](CCc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O	209430010	GGIDQMXKOSYOHO-VWLOTQADSA-N	490.622	2.696	5	1	JFBF	
CCc1cc(C(C)=O)c(O)cc1OC[C@H](O)COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1	169338654	WZKSDYBKXJSNCQ-CYBMUJFWSA-N	459.407	2.696	5	1	JFBF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc([N+](=O)[O-])cc5[nH]4)CC3)cc21	653702309	VQBHDRWTHRHAIV-UHFFFAOYSA-N	494.483	2.965	5	1	JFBF	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(F)c1	40899589	HMMXPEIFZKZZOG-FQEVSTJZSA-N	481.488	2.673	5	1	JFBF	
CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCN1CCOCC1	4212498	IOXYRGRARMNGQI-VXKWHMMOSA-N	476.530	2.786	5	1	JFBF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc12	586938235	VNCJNWKBSJRYMX-GOSISDBHSA-N	482.522	2.585	5	1	JFBF	
COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCc3ccccn3)c([N+](=O)[O-])c2)c1	15937552	PZBZUGVEIZBOJA-HXUWFJFHSA-N	479.493	2.966	5	3	JFBF	
O=c1c2cc(Br)ccc2nc2c3ccccc3c(NCCN3CCOCC3)nn12	1772596934	VGHSRBHSWMAOAU-UHFFFAOYSA-N	454.328	2.903	5	1	JFBF	
COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]23	299851728	JCMCUZZAXOMQKD-FBAVSBLXSA-N	465.572	2.802	5	1	JFBF	
O=[N+]([O-])c1c(Br)ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c12	586942909	STBYOJISHDYRLX-UHFFFAOYSA-N	460.697	2.803	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)CCC3=O)c2c1	587621727	ZZLKLGKGJOAOIT-UHFFFAOYSA-N	458.452	2.847	5	1	JFBF	
COC(=O)CNC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O	40379895	AMPHLJSYPVJMAX-UHFFFAOYSA-N	468.469	2.944	5	1	JFBF	
CCc1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1	40379723	VJNFWQAQCOXLMV-UHFFFAOYSA-N	473.515	2.861	5	1	JFBF	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587267060	SQNDFJHQDCABBH-XCLFUZPHSA-N	455.475	2.665	5	1	JFBF	
CN(C)CCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	82081487	VDMNUKNAMREJSO-KRWDZBQOSA-N	476.555	2.692	5	1	JFBF	
COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4041972	FUQLTARRLAEEPG-IRLDBZIGSA-N	470.482	2.634	5	1	JFBF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049137	WENPNIYFEHENFI-IFMALSPDSA-N	454.483	2.873	5	1	JFBF	
Cc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[C@@H]2N=C(N(C)C)NC(=N)N2)cc1	1857540394	SMMPCMAIHVVTFF-IBGZPJMESA-N	463.458	2.708	5	1	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@](O)(C=C[C@@H]3CCC[C@@]32O)[C@H]1O	2356352450	UANFWFDTASCUSA-VUZDQZLCSA-N	487.508	2.660	5	1	JFBF	
CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)nc1Nc1cccc([N+](=O)[O-])c1	45195035	LCUDBYGXQTWRIX-SFHVURJKSA-N	481.513	2.533	5	1	JFBF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)N2C(=O)[C@@H]2CCCN12	963200457	DPHNSTOCBHFCMT-QRFRQXIXSA-N	466.885	2.609	5	1	JFBF	
C[C@@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(I)cc1	13863124	KZTJRPSSOKWPAZ-NSHDSACASA-N	490.275	2.863	5	1	JFBF	
NS(=O)(=O)c1ccc(Nc2nc3c(s2)[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(nc[nH]c2=O)O3)cc1	103209407	ZBAUYUZPFBWUTR-AWEZNQCLSA-N	498.502	2.812	5	1	JFBF	
COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OC[C@@H](C)C(=O)O)c(OC)cc(O)c1[N+](=O)[O-]	473136222	OBKCMFQKASDENF-SNVBAGLBSA-N	479.394	2.779	5	1	JFBF	
O=C(CCN1CCOCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCOCC4)cc3nc2c1	26495604	PKCWQSROJQAQMV-UHFFFAOYSA-N	491.592	2.710	5	1	JFBF	in-vitro
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1	587268675	BDBRMQUCQPPBBR-UHFFFAOYSA-N	457.512	2.759	5	1	JFBF	
CCN(CC)c1ccc(-c2nn(C(=O)CCn3cnc([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1	587667706	QNZXPXKIVXYZEV-UHFFFAOYSA-N	477.481	2.846	5	1	JFBF	
Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	5597207	AKXBIEDIZHYCPN-UHFFFAOYSA-N	478.292	2.592	5	1	JFBF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O	40395439	RALMGMLFWXPFKV-UHFFFAOYSA-N	492.488	2.994	5	1	JFBF	
C[C@]1(c2cccc([N+](=O)[O-])c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963728141	GIEBDPZFHJTQQV-FXSPECFOSA-N	475.501	2.972	5	1	JFBF	
C[C@@]1(c2ccc(O)c([N+](=O)[O-])c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670004	XMHPWZLLRJKNMY-WOVHNISZSA-N	491.500	2.596	5	1	JFBF	
O=[N+]([O-])c1ccc(C(Br)=Cc2ccccc2S(=O)(=O)O)c(S(=O)(=O)O)c1	2356851628	NQMSXICNHXZIRJ-UHFFFAOYSA-N	464.271	2.981	5	1	JFBF	
CC1=C(c2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)NNC(=O)C1	587266759	OIAWMPBGIDZSGH-BIBXISHDSA-N	467.442	2.669	5	1	JFBF	
O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049833	WHWHFXMZKNGXSZ-GMAHTHKFSA-N	480.477	2.544	5	1	JFBF	
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@H]2CO)cc(OC)c1O	13381006	LPJRGKHCMHTXJG-PGRDOPGGSA-N	498.440	2.962	5	1	JFBF	biogenic
CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H]3O)c21	238742338	MHEQKYHSXMKYKF-OTEDUGRMSA-N	496.512	2.927	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	769620	BRRURVNMCJBMOL-GMAHTHKFSA-N	484.509	2.629	5	1	JFBF	
CC1=C([C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1	962930893	NDHPQSABWSXVCN-RCZVLFRGSA-N	473.537	2.891	5	1	JFBF	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cccnn5)cc4c(=O)c3c2)cn1	95585058	BTFPRWCRPNKPFB-UHFFFAOYSA-N	472.530	2.558	5	1	JFBF	
COc1cc([C@@H]2S[C@H](C)C(=O)N2[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(OC)c1O	253825445	ZQHLVBFQXDCKIC-PLTJGGDTSA-N	462.480	2.976	5	1	JFBF	
COc1cc2c(=O)n(CCN3CCN(C)CC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	28521209	RUZDATVGHQQGPD-UHFFFAOYSA-N	476.533	2.696	5	1	JFBF	
COC(=O)[C@@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2)c2ccccc12)NC(=O)[C@@H](N)CCCCN	29408914	SFRHEWSBWYNWFB-LEWJYISDSA-N	499.593	2.762	5	1	JFBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCCCC1	82084285	QFXQFQPAEVNYPJ-KRWDZBQOSA-N	491.595	2.656	5	1	JFBF	
CCOC(=O)C1=C(Cn2ccnc2)N=C(Cn2ccnc2)[C@@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	169726959	WNMRHTOLQICZGD-NHCUHLMSSA-N	492.492	2.533	5	1	JFBF	
CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCN1CCOCC1	4212488	IOXYRGRARMNGQI-YADHBBJMSA-N	476.530	2.786	5	1	JFBF	
CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82084278	ZLOWKIZBEJJXII-OAHLLOKOSA-N	479.584	2.560	5	1	JFBF	
O=C1CCN=C(SCc2cc(=O)oc3cc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])ccc23)N1	1857762927	NBSVPBRDNXYAMW-UHFFFAOYSA-N	489.487	2.578	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@H](O)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	299806019	PNWZHIFVZCKNBT-VDAQFAKGSA-N	485.496	2.656	5	1	JFBF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1	27095006	YXBCPGYFDGIHRG-BTHPGYMESA-N	474.491	2.535	5	1	JFBF	
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@H](COCn1nnc2ccccc21)OCc1ccccc1	40408904	YWKWWDOKCMABMX-FQEVSTJZSA-O	479.494	2.831	5	1	JFBF	
CC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	45256739	OBUKLNPIBHZVLB-KRWDZBQOSA-N	477.518	2.911	5	1	JFBF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1	586952748	KSFVEZPKBSPMRI-HNNXBMFYSA-N	476.515	2.719	5	1	JFBF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1	586932366	DAFUAVHEZLXRJE-UHFFFAOYSA-N	480.462	2.610	5	1	JFBF	
COC(=O)c1ccc(-n2c(O)ccc2OCCn2c([N+](=O)[O-])cnc2C)c(O[C@H]2CCOC2)c1	587924822	KNWQXQFBKLOURF-INIZCTEOSA-N	472.454	2.629	5	1	JFBF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3cccc([N+](=O)[O-])c3)n2)[C@H]1NC(C)=O	1857601226	JXHIUFULZVMHRA-QKNQBKEWSA-N	487.513	2.596	5	1	JFBF	
CC(=O)NCCNC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1cccc([N+](=O)[O-])c1	82136128	MQKQCWBASJUMHO-UHFFFAOYSA-N	462.510	2.881	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC	767366	FXSAKVRDSVEHFJ-CTNGQTDRSA-N	457.483	2.839	5	1	JFBF	
CC(C)(C)n1nnnc1[C@H](c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1)N1CCCC1	95590288	XTFKRYRRNRFGGF-ICSRJNTNSA-N	482.545	2.696	5	1	JFBF	
COc1cc2c3c(c1)O[C@@](C[N+](=O)[O-])(c1ncn(Cc4ccccc4)c1[N+](=O)[O-])[C@@H](C2)C3=O	587434691	YMWXICZQXQIMSE-KSFYIVLOSA-N	450.407	2.768	5	1	JFBF	
CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)C1	26376344	RFDXCZYPRNQLNK-AVXVNLQNSA-N	453.491	2.684	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@H](O)CC	4151954	KPKYJPYURKWONM-ZGFCVWDJSA-N	487.509	2.990	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3CCC(C)CC3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1	82135704	DJOGFEKAZPTANF-UHFFFAOYSA-N	452.515	2.592	5	1	JFBF	
COc1cc([C@H]2Oc3ccc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O	13381028	ZIXRDOIIRHBBIP-XMSQKQJNSA-N	468.414	2.954	5	1	JFBF	biogenic
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4ccccc4[N+](=O)[O-])nn3)[C@@H]2CC1	103259257	TYGXAYXFHQFSNT-WVYMZXBHSA-N	465.510	2.711	5	1	JFBF	
CN(Cc1ccccc1F)C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	95601062	CDGADNDGOCUBCM-UHFFFAOYSA-N	477.514	2.648	5	1	JFBF	
CCN(CC)C(=O)[C@@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)C1	28868218	ZVTMUHIIGOSIMS-CQSZACIVSA-N	473.530	2.843	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@H](C)CN(C)C	770415	RCIHCTXURGZMSM-ZQQNNKCXSA-N	484.509	2.880	5	1	JFBF	
O=[N+]([O-])c1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1F	586960774	OLBQQEDGJVAWLN-UHFFFAOYSA-N	473.442	2.552	5	1	JFBF	
O=C1O[C@@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)CN1c1ccc(N2CCOCC2)c(F)c1	96937682	QWQDNRPQUWYSIF-KRWDZBQOSA-N	475.502	2.882	5	1	JFBF	
CCOC(=O)c1cn(C[C@H](O)Cn2c([N+](=O)[O-])cnc2C)c2c(Cl)cc(Cl)cc2c1=O	299819074	CMAOUCYIMBFWDO-LBPRGKRZSA-N	469.281	2.959	5	1	JFBF	
CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCOCCO	4212746	TTWMQUFWZCBFJN-RTWAWAEBSA-N	467.519	2.751	5	1	JFBF	
COc1ccc2c(c1)c1c3c(c4c5c(n(C[C@H](O)CN(C)C)c4c1n2C)CC=CC5)C(=O)NC3=O	78936578	IKPLQYOBLDZEMF-CQSZACIVSA-N	472.545	2.756	5	1	JFBF	in-vitro
O=C(NCc1ccc(C(=O)N2CCNCC2)cc1)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82081768	ALLSCUOOXUSROW-UHFFFAOYSA-N	451.508	2.694	5	1	JFBF	
C[N+](C)(C)CCC(=O)NCc1cccc2cc3cccc(CNC(=O)CC[N+](C)(C)C)c3nc12	45299993	OREXMRVYXNQNCI-UHFFFAOYSA-P	465.642	2.813	5	1	JFBF	
COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NC[C@H](C)O)c2cc1OC	82128864	VWEWESSENVPIPE-HNNXBMFYSA-N	468.514	2.675	5	1	JFBF	
C[C@]1(c2ccc(O)c([N+](=O)[O-])c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670001	XMHPWZLLRJKNMY-ISJBWFOZSA-N	491.500	2.596	5	1	JFBF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4039113	BYHHQKIGXDDUGT-YTJPUZGESA-N	486.525	2.657	5	1	JFBF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1	100733286	YXBCPGYFDGIHRG-RSPOEFSDSA-N	474.491	2.535	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3cc4c(cc3[nH]2)OCCCO4)cc1[N+](=O)[O-]	586941771	WJXORNHDIRTHGT-UHFFFAOYSA-N	450.498	2.833	5	1	JFBF	
O=[N+]([O-])c1cc(CSc2nnnn2Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1	473136459	RSRRICKOYCVERE-UHFFFAOYSA-N	462.360	2.647	5	1	JFBF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1	586933420	QUVQGKJKSCNLGH-UHFFFAOYSA-N	480.462	2.610	5	1	JFBF	
O=[N+]([O-])c1cc(CSc2nnn(CCCN3CCN(Cc4ccccc4)CC3)n2)cc([N+](=O)[O-])c1	1772626765	YDCNBKJFDPGGOT-UHFFFAOYSA-N	498.569	2.990	5	1	JFBF	
COCCCN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	72110322	NRMBCLVVHWHCEG-UHFFFAOYSA-N	467.551	2.774	5	1	JFBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1	587271757	GVHDYDDIXHLNJQ-KBPBESRZSA-N	457.187	2.545	5	1	JFBF	
COc1cc(/C=C/C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c([N+](=O)[O-])cc1OC	13864315	KQASXGJWNYGSNV-CMDGGOBGSA-N	466.494	2.580	5	1	JFBF	
CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1	26376342	RFDXCZYPRNQLNK-SXILDFHYSA-N	453.491	2.684	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H](C)CN(C)C	4151906	RCIHCTXURGZMSM-BKAZIGDYSA-N	484.509	2.880	5	1	JFBF	
COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCNCCO)c2c1)C(=O)NC4=O	13535083	SZJYMJNAWBOTEU-UHFFFAOYSA-N	456.502	2.914	5	1	JFBF	
O=C(O)c1ccc(O)c2nc3c4c(ccc3nc12)[C@H]1Cc2nc3cccc(O)c3nc2[C@@H](O4)[C@H]1O	2356323980	GTOOBNVUAQLCTL-PXMWQFDESA-N	468.425	2.970	5	1	JFBF	
COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC	767364	FXSAKVRDSVEHFJ-TZIWHRDSSA-N	457.483	2.839	5	1	JFBF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1	82080928	UZCQBHIHEMJPGU-IBGZPJMESA-N	479.562	2.881	5	1	JFBF	
O=C(c1cn(Cc2ccc(Br)cc2)nn1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1	1857752027	VJQFWINESKZEPJ-UHFFFAOYSA-N	468.271	2.868	5	1	JFBF	
CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(O)cccc3C[C@H]21	28949862	SNEIGEIWPUPYFF-DNVFCKCGSA-N	450.539	2.684	5	1	JFBF	
O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O	13642341	XRYANSHQGSXETP-ZWKOTPCHSA-N	457.280	2.707	5	1	JFBF	
O=C1C(=O)N(CCCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc([N+](=O)[O-])cc21	1772620426	PHOJDZMKUAPDOG-UHFFFAOYSA-N	489.444	2.881	5	1	JFBF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1	586940416	PVYWVIQKSAIUCH-SFHVURJKSA-N	457.512	2.730	5	1	JFBF	
CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1	28471870	KANXCRHIQNIRTB-GHVJWSGMSA-N	478.562	2.953	5	1	JFBF	
O=C(Cn1cc(COc2cc(O)c3c(=O)c4cc(O)ccc4oc3c2)nn1)Nc1ccc(O)cc1O	1857591067	FZWNPKOQJKAEJO-UHFFFAOYSA-N	490.428	2.578	5	1	JFBF	
Cc1cc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2cc1[N+](=O)[O-]	586958733	IGYWEAYUUVWQGY-UHFFFAOYSA-N	469.479	2.721	5	1	JFBF	
CC1=C(c2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)NNC(=O)C1	587266760	OIAWMPBGIDZSGH-GIPWTMENSA-N	467.442	2.669	5	1	JFBF	
CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	95601388	HSFHFZDWEATHFI-UHFFFAOYSA-N	459.524	2.509	5	1	JFBF	
CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]	95604438	FWRYOCGLPQNGGO-UHFFFAOYSA-N	473.551	2.915	5	1	JFBF	
O=c1n(-c2ccccc2)nc2c(NS(=O)(=O)c3ccccc3)nc3c([N+](=O)[O-])cccc3n12	40938921	MHTPWZSQDNOVJW-UHFFFAOYSA-N	462.447	2.742	5	1	JFBF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1	586948834	PEQPXLRTVYAFLP-UHFFFAOYSA-N	487.519	2.895	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2)CC1	1772643782	FPAFHFHJHFJWLA-INIZCTEOSA-N	455.993	2.954	5	1	JFBF	
C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4038903	VBOMPXYKASRYBV-RUGFAHKUSA-N	483.525	2.548	5	1	JFBF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	769397	BYHHQKIGXDDUGT-JFJYTDJESA-N	486.525	2.657	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@H](C)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135650	LBRVYFFOJOEYCD-IRXDYDNUSA-N	466.542	2.838	5	1	JFBF	
O=C(O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21	962904410	VQZVFMJOJZBLHX-UUOWRZLLSA-N	462.389	2.867	5	1	JFBF	
C[C@H]1CC(=O)N(CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCCN2C(=O)C[C@H](C)C2=O)C1=O	100785446	HDSFEZNHZZFGJU-GOTSBHOMSA-N	494.721	2.660	5	1	JFBF	
Cc1c(N2C(=O)C(Cl)=C(Nc3cccc([N+](=O)[O-])c3)C2=O)c(=O)n(-c2ccccc2)n1C	102255313	BHAJEDPRGBMELD-UHFFFAOYSA-N	453.842	2.828	5	1	JFBF	
CN(C[C@@H]1COCCO1)C(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	95585728	UIQYIYNZQLDTDH-OAQYLSRUSA-N	458.518	2.565	5	1	JFBF	
C[C@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	27557775	WYMWPMLXUNGNTA-SSDOTTSWSA-N	454.329	2.954	5	1	JFBF	
CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82084207	JBSRNSGZCJQAGB-INIZCTEOSA-N	479.584	2.560	5	1	JFBF	
CCOC(=O)c1cn(C[C@@H](O)Cn2cnc([N+](=O)[O-])c2)c2c(Cl)cc(Cl)cc2c1=O	299819756	FLIWFNWJYREHIA-NSHDSACASA-N	455.254	2.651	5	1	JFBF	
CC(=O)O[C@H]1CO[C@H](n2ccc3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17216464	PXIOXYQPNAXNHQ-RDGPPVDQSA-N	499.270	2.636	5	1	JFBF	
O=C(O)CN1C=C[C@]2(C([N+](=O)[O-])=C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963416203	NIMRVKVDXCJWDG-DFBJGRDBSA-N	488.456	2.547	5	1	JFBF	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)N[C@@H]5CCCC[C@@H]5N)cc4c(=O)c3c2)cn1	95580869	JBTWERFHEITGTI-LADGPHEKSA-N	477.590	2.838	5	1	JFBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)O[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)CO[C@H]12	45387346	DHXOUOFGQLLAMG-XMTFNYHQSA-N	474.382	2.835	5	1	JFBF	in-vivo
CCON(C)C(=O)c1cccc(Cn2nc(O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1	28656003	DHOILDOIIXXHLB-UHFFFAOYSA-N	454.870	2.669	5	1	JFBF	
CCOC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@]2(C)c3ccccc3C[C@@H](CN(C)C)N2C1=O	473125638	RKSIOEBBNRKHCD-PISWEHOVSA-N	496.520	2.938	5	1	JFBF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5	96932837	CTGAOJLPCFKBDX-WBBZJJEJSA-N	459.502	2.944	5	1	JFBF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cncc([N+](=O)[O-])c5[nH]4)nc3n2)cn1	587129041	AYYADJNCLPBRNL-UHFFFAOYSA-N	454.401	2.910	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H](C)N(Cc4ccc([N+](=O)[O-])o4)[C@H](C)C3)c(F)c2)C(=O)O1	28525009	XPWXWIRXIBIACT-KHYOSLBOSA-N	489.504	2.887	5	1	JFBF	
CC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3	61943391	OKEYLXGAJZVHLC-RVNGWTIRSA-N	464.540	2.875	5	3	JFBF	
COC(=O)c1cc2[nH]c(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)nc2cc1OC	587263426	UESCQMJNLQVSAE-UHFFFAOYSA-N	453.455	2.749	5	1	JFBF	
COc1cc([C@@H]2S[C@H](C)C(=O)N2[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(OC)c1O	3639513	ZQHLVBFQXDCKIC-SZELWCTASA-N	462.480	2.976	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4C[C@H](O)[C@@H](CO)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28477462	XBMRLPMRDGHFRP-NMLACTOBSA-N	499.523	2.904	5	1	JFBF	
CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C/C(=O)C(C)(C)C	70455046	OUOSMUMRWCABEA-XWIPEQAGSA-N	497.573	2.829	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C\c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@@]314	169692608	VSIGMWSIMODNPX-TZZHZUSISA-N	489.528	2.794	5	1	JFBF	
C[C@](O)(CS(=O)(=O)c1ccccc1)c1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn1	299820821	IVHBMCLDQHPSKW-KRWDZBQOSA-N	456.402	2.876	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4038917	RLUMYYAEYWSPDZ-AMOXOZGRSA-N	499.568	2.836	5	1	JFBF	
CO[C@@H]1[C@@H](CN)O[C@@H]2[C@H]([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	28762404	VZZWBSBFWPWIRR-SFSUPHRBSA-N	482.496	2.573	5	1	JFBF	
NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c([N+](=O)[O-])c1	587659226	ZXDQNRPDCFQBNQ-UHFFFAOYSA-N	458.402	2.887	5	1	JFBF	
COc1cccc([N+](=O)[O-])c1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686850	LTKUEETWNMQYNH-PTLVVNQVSA-N	491.500	2.806	5	1	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@]3(O)CCC[C@@H]3CC[C@@]2(O)[C@@H]1O	2356366731	PHELXOAFVFQZKE-XKODAPLISA-N	489.524	2.884	5	1	JFBF	
COc1cccc(CNC(=O)CNC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC	82084749	ONLZQPBYZZRGJA-UHFFFAOYSA-N	456.480	2.782	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3c(F)cnc(Br)c3[nH]2)cc1[N+](=O)[O-]	586940842	HSQOJXLJBZMVSM-UHFFFAOYSA-N	476.309	2.968	5	1	JFBF	
CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149393	YJDOUNLTJNYCSJ-QGZVFWFLSA-N	452.515	2.626	5	1	JFBF	
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O	13381009	LPJRGKHCMHTXJG-GCJKJVERSA-N	498.440	2.962	5	1	JFBF	biogenic
C[C@@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	13863134	DSLMZQZBBBPSQU-ZETCQYMHSA-N	454.329	2.954	5	1	JFBF	
COc1ccc([N+](=O)[O-])c([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1	963706698	XKBJKJTVKUQIGY-WPFOTENUSA-N	491.500	2.725	5	1	JFBF	
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4cccc([N+](=O)[O-])c4)nn3)[C@@H]2CC1	103259261	DCPDHMOYJHWXJV-VMAZJTETSA-N	465.510	2.711	5	1	JFBF	
O=C(N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	87723666	NDNMHHFETMBSOL-WCVGIQGPSA-N	491.544	2.663	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1	82149779	BMHCJPOUZQPOIA-UHFFFAOYSA-N	492.511	2.832	5	1	JFBF	
Cc1ccc(OC[C@]2(C(C)(C)C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c([N+](=O)[O-])c1	963223431	QHNFRECCKGZAET-READRUSDSA-N	467.526	2.705	5	1	JFBF	
COc1cc2oc3c(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c(OC)cc(OC)c3c(=O)c2cc1OC	49783957	GLWCNHCKGJYPPI-BETUJISGSA-N	493.534	2.779	5	1	JFBF	
CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149390	YJDOUNLTJNYCSJ-KRWDZBQOSA-N	452.515	2.626	5	1	JFBF	
O=C(c1ccco1)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])CC1	36382826	RPYGPJSNUALTTH-UHFFFAOYSA-N	459.462	2.845	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CCOCC1	4153777	ANJRYZCHNXXIEK-UNMCSNQZSA-N	469.450	2.673	5	1	JFBF	
COc1ccc2[nH]c3c(c(C)c4c(NCCCN5CCN(CCCN)CC5)nccc4[n+]3C)c2c1	28878624	FFFLBIPBVGMZMM-UHFFFAOYSA-O	476.649	2.779	5	1	JFBF	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C	587943625	LDOLHQPRVPLTOQ-UHFFFAOYSA-N	475.223	2.867	5	1	JFBF	
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1)N1CCC(N2CCCC2)CC1	96284329	CBIKBQZFFZTRHZ-UHFFFAOYSA-N	483.613	2.996	5	1	JFBF	
COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@H]3O[C@@H]([C@H](C)O)[C@H](O)[C@H]3O)ccc(O)c12	238745359	BYFOTBZTKXSZHH-CPBNUGQZSA-N	482.485	2.673	5	1	JFBF	
Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc([N+](=O)[O-])ccc2c1=O	59855250	WCGCGRZZPCFDSO-UHFFFAOYSA-N	491.577	2.871	5	1	JFBF	
COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4041977	FUQLTARRLAEEPG-RBBKRZOGSA-N	470.482	2.634	5	1	JFBF	
CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	82081588	DHDREASIOSQANJ-MRXNPFEDSA-N	476.555	2.692	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCC(C)(C)CO	770994	KLHDMZGOBGRLOS-UNMCSNQZSA-N	485.493	2.949	5	1	JFBF	
CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]	95604513	JANGEBGJRVNCNX-UHFFFAOYSA-N	459.524	2.524	5	1	JFBF	
CN(C)CCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	82081589	DHDREASIOSQANJ-INIZCTEOSA-N	476.555	2.692	5	1	JFBF	
C[C@@]1(O)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1O	13368219	LPTYIIOZCJOTKS-WWURCWBTSA-N	456.502	2.988	5	1	JFBF	in-vitro
CC1=C(c2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)NNC(=O)C1	587266761	OIAWMPBGIDZSGH-PRWKNARSSA-N	467.442	2.669	5	1	JFBF	
CCOc1ccc(-c2nn(C(=O)Cn3cnc([N+](=O)[O-])n3)c(=O)c3ccccc23)cc1OCC	587669035	IAARFAANIVVNQF-UHFFFAOYSA-N	464.438	2.701	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CCOCC1	4153779	YIIOIYGYDVDLTN-GMAHTHKFSA-N	485.493	2.961	5	1	JFBF	
COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC	4051975	FXSAKVRDSVEHFJ-PZJWPPBQSA-N	457.483	2.839	5	1	JFBF	
COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OC[C@H](C)C(=O)OC)c(OC)cc(O)c1[N+](=O)[O-]	473135775	KSPCJAHPTUZLJQ-NSHDSACASA-N	493.421	2.868	5	1	JFBF	
Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)CCn5ccnc5)cc4c(=O)c3c2)cn1	72109677	MFOGSAOKLGJVCE-UHFFFAOYSA-N	460.519	2.787	5	1	JFBF	
CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCN1CCOCC1	4212484	IOXYRGRARMNGQI-FGZHOGPDSA-N	476.530	2.786	5	1	JFBF	
N[C@@H](CCc1nc2cccc(I)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	587269574	FNGZGQNWKFNMDD-ZDUSSCGKSA-N	465.251	2.974	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCOCCO)cc1	4041228	AUJJYTOEMWDWOS-CTNGQTDRSA-N	476.917	2.531	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@H](C2)N(C)CC[C@]314	100722813	VSIGMWSIMODNPX-BWNJECQLSA-N	489.528	2.794	5	1	JFBF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587053168	CBFLBKMFFNGABJ-MRXNPFEDSA-N	451.892	2.899	5	1	JFBF	
CN([C@H]1CCOC1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	34873610	NEDWINMOGNFOQD-IBGZPJMESA-N	465.535	2.526	5	1	JFBF	
O=C1C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1	66260042	IAFAANQPDPWPHK-UHFFFAOYSA-N	467.459	2.887	5	1	JFBF	
CO[C@@H]1[C@H](O)[C@@H](O)[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	2356803990	XQEYSLLYHGBNMQ-YHZSJYEESA-N	483.480	2.738	5	1	JFBF	
CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)C1	26376340	RFDXCZYPRNQLNK-LXBPNPSJSA-N	453.491	2.684	5	1	JFBF	
O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	87723661	NDNMHHFETMBSOL-RAJHJUBISA-N	491.544	2.663	5	1	JFBF	
O=C([C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	768713	SPZAOHJKVPSQED-ICSRJNTNSA-N	459.842	2.928	5	1	JFBF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1	587264936	AVACYDOPOOMNBB-BUXKBTBVSA-N	492.514	2.944	5	1	JFBF	
CCN(CC)C(=O)CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1	1857769329	VEBHPOYWTFWLIM-UHFFFAOYSA-N	469.498	2.660	5	1	JFBF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4039494	LMGWBCYQRNFIEG-LADGPHEKSA-N	497.552	2.939	5	1	JFBF	
O=C(O)c1cc2c(c3nc4c(O)cccc4nc13)[C@@H]1Cc3nc4cccc(O)c4nc3[C@@H](O)[C@@H]1O2	66104548	LUHDREMZHBQHFC-MLIBEQFHSA-N	468.425	2.970	5	1	JFBF	
Cc1cc2c(cc1O)[C@@](COc1ccccc1C(N)=O)(c1cccc([N+](=O)[O-])c1)N[C@H](C(=O)O)C2	963526230	NVUNIAORZCIVCD-NBGIEHNGSA-N	477.473	2.629	5	1	JFBF	
O=C(c1ccc([N+](=O)[O-])o1)N1CCN(C2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CC1	64417390	ROEJYPOJTRZHAB-UHFFFAOYSA-N	481.490	2.842	5	1	JFBF	
NCCCCNCCNCc1c2ccccc2c(CNCCNCCCCN)c2ccccc12	1857536241	OLSDFVKJDJXLMD-UHFFFAOYSA-N	464.702	2.829	5	1	JFBF	
COCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc([N+](=O)[O-])cc2)n1	82149035	OSHDQFYGXPRJGQ-UHFFFAOYSA-N	451.439	2.769	5	1	JFBF	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc([N+](=O)[O-])s2)cc1	169324293	KSJKNOQIOWVAGA-UHFFFAOYSA-N	463.497	2.827	5	1	JFBF	
COC(=O)[C@H]1C[C@@]2(N3CCCCC3)c3ccccc3N[C@H]2N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	203463805	BYLHHZHWKWGIPS-AKIFATBCSA-N	486.550	2.664	5	3	JFBF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4039476	LMGWBCYQRNFIEG-UPVQGACJSA-N	497.552	2.939	5	1	JFBF	
CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN(C)C	82082676	YAORYLOJHGOKOJ-GOSISDBHSA-N	464.544	2.594	5	1	JFBF	
CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	1857573288	JHSLTHYRDBDFAS-UHFFFAOYSA-N	461.283	2.642	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCOCCO	4152555	AYMQRCGCZOSWNY-TZIWHRDSSA-N	477.901	2.864	5	1	JFBF	
COc1ccc([N+](=O)[O-])c([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1	963706697	XKBJKJTVKUQIGY-FIXSFTCYSA-N	491.500	2.725	5	1	JFBF	
COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4041968	FUQLTARRLAEEPG-IFMALSPDSA-N	470.482	2.634	5	1	JFBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3nc(O)nc(O)c3I)[nH]c12	587182424	OKXQTPWYLYUNSM-UHFFFAOYSA-N	478.000	2.706	5	1	JFBF	
O=C(Cn1cc(COc2cc(O)c3c(=O)c4ccc(O)cc4oc3c2)nn1)Nc1ccc(O)cc1O	1857612810	SQGNQEOWJNYAOY-UHFFFAOYSA-N	490.428	2.578	5	1	JFBF	
COc1cc(/C=C/C(=O)N2CCC(n3c(=O)nc4cccc[c-]43)CC2)c([N+](=O)[O-])cc1OC	169717092	DDQACXDPLMKJKY-BQYQJAHWSA-N	451.459	2.918	5	1	JFBF	
COC(=O)C1=C[C@@]23CCC[N+]4([O-])CC[C@@]5(c6ccc7c(c6N(C(=O)OC)[C@]15CC2)OCO7)[C@H]34	238767928	ALTLZQNDEHJTMF-OQNSBIHKSA-N	454.479	2.752	5	1	JFBF	
COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4041985	RBANNTLEZLELSX-FYYLOGMGSA-N	486.525	2.923	5	1	JFBF	
CN(C)S(=O)(=O)c1cccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c12	587271083	ZVIDWWIGFBWAJF-UHFFFAOYSA-N	457.512	2.741	5	1	JFBF	
CC1=C([C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)[C@H](c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1	962930887	NDHPQSABWSXVCN-DHLKQENFSA-N	473.537	2.891	5	1	JFBF	
CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4[N+](=O)[O-])CC3)nc2s1	26025131	QBMDPTBIKXTBDX-UHFFFAOYSA-N	474.612	2.947	5	1	JFBF	
CC(=O)NCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1	82136011	NXEUOFGDSYJVDB-UHFFFAOYSA-N	466.473	2.711	5	1	JFBF	
N[C@@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	587270810	QGTIOOJDGKOUKI-ZDUSSCGKSA-N	471.417	2.663	5	1	JFBF	
CCOC(=O)c1cn(C[C@@H](O)Cn2c([N+](=O)[O-])cnc2C)c2c(Cl)cc(Cl)cc2c1=O	299819071	CMAOUCYIMBFWDO-GFCCVEGCSA-N	469.281	2.959	5	1	JFBF	
Cn1nc([N+](=O)[O-])cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587273493	CEGYRQXRFSEXDP-UHFFFAOYSA-N	485.443	2.795	5	1	JFBF	
O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4049403	PIIBMWJTSQWJLW-TZIWHRDSSA-N	458.902	2.788	5	1	JFBF	
O=C(NCCCN1CCCC1)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82085372	VGBMVZGLLXMFRX-LJQANCHMSA-N	457.556	2.925	5	1	JFBF	
COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	4041992	RBANNTLEZLELSX-GMAHTHKFSA-N	486.525	2.923	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1	82135758	SYRWBFCCXPJEFF-UHFFFAOYSA-N	460.494	2.650	5	1	JFBF	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	772001	ZSLGUHQJZMRMKU-YHBQJITHSA-N	461.858	2.956	5	1	JFBF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135652	ZWECHMFETFDYPN-UHFFFAOYSA-N	452.515	2.592	5	1	JFBF	
CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)nc1Nc1cccc([N+](=O)[O-])c1	45195032	LCUDBYGXQTWRIX-GOSISDBHSA-N	481.513	2.533	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@H](C2)N(C)CC[C@@]314	36221226	VSIGMWSIMODNPX-QGAYRTMFSA-N	489.528	2.794	5	1	JFBF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)C(C)C)cc1	586937767	NIEGHYXXAQXIQQ-LJQANCHMSA-N	490.498	2.691	5	1	JFBF	
CC(=O)NCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2cccc([N+](=O)[O-])c2)n1	82135849	FHYJYGUWFSFLSG-UHFFFAOYSA-N	466.473	2.711	5	1	JFBF	
CCN(CC)c1ccc(-c2nn(C(=O)c3c([N+](=O)[O-])cnn3C)c(=O)c3ccccc23)c(O)c1	587666999	FJDZCVSIXIYBEI-UHFFFAOYSA-N	462.466	2.946	5	1	JFBF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049136	WENPNIYFEHENFI-RBBKRZOGSA-N	454.483	2.873	5	1	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(NC(=O)/C=C\c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@@]314	169692609	VSIGMWSIMODNPX-RVPHXNLZSA-N	489.528	2.794	5	1	JFBF	
O=C([C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	4056093	SPZAOHJKVPSQED-QUCCMNQESA-N	459.842	2.928	5	1	JFBF	
C[C@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	26380000	DSLMZQZBBBPSQU-SSDOTTSWSA-N	454.329	2.954	5	1	JFBF	
Cc1ccnc(N[C@H](NC(=O)OCCn2c([N+](=O)[O-])cnc2C)C(Cl)(Cl)Cl)n1	1857605697	GSQRFPBDNZVTLQ-LLVKDONJSA-N	452.686	2.733	5	1	JFBF	
O=C1NC(=O)c2c1c1c3ccccc3ccc1c1c2c2ccccc2n1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	71333166	OPWUVPFJXJNBHJ-COIGQRNPSA-N	468.465	2.596	5	1	JFBF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc([N+](=O)[O-])nn5C)[nH]c4c3)cc2)CC1	587274350	JRDOYSLOHGSGPG-UHFFFAOYSA-N	488.552	2.914	5	1	JFBF	
NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085982	QTVGLNVPIGIACN-SFHVURJKSA-N	470.507	2.535	5	1	JFBF	
COc1cccc(OC)c1CNc1ncc(C(=O)NCCNC(C)=O)c(-c2cccc([N+](=O)[O-])c2)n1	82135999	ZDRQRCGSGNONDR-UHFFFAOYSA-N	494.508	2.547	5	1	JFBF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccc([N+](=O)[O-])c5nonc45)CC3)c(F)cc2c1=O	1857534717	BETKKVVNKVYNFG-UHFFFAOYSA-N	494.439	2.945	5	1	JFBF	
C[N+]1(C)CCO[C@](O)(c2ccc(CCCCc3ccc([C@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1	27858245	SNUOGMBBLJRUEM-NSOVKSMOSA-N	470.654	2.755	5	1	JFBF	
O=C(O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21	962904401	VQZVFMJOJZBLHX-MHECFPHRSA-N	462.389	2.867	5	1	JFBF	
O=[N+]([O-])c1ccc(N2CCN(CCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1	1772626866	QNMBRLGYYSSILZ-UHFFFAOYSA-N	454.531	2.837	5	1	JFBF	
O=C(N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc([N+](=O)[O-])c1	169693035	NDNMHHFETMBSOL-BVQIHCOMSA-N	491.544	2.663	5	1	JFBF	
O=[N+]([O-])c1ccc(CSc2ncn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1	1857573302	NFLVVAULSLVUMH-FQEVSTJZSA-N	473.465	2.936	5	1	JFBF	
O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1	36473346	SXUIRPYMJKUCAW-UHFFFAOYSA-N	478.299	2.966	5	1	JFBF	
O=C(O)c1cn2c(n1)CN(c1cc3c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)CC2	40872457	OBSKTKRIERLRFS-UHFFFAOYSA-N	493.407	2.651	5	1	JFBF	
CS(=O)(=O)c1ccc(C(=O)NCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]	95605627	KULMLMNWACXWQF-UHFFFAOYSA-N	481.530	2.957	5	1	JFBF	
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@H](COCn1nnc2ccccc21)Oc1ccccc1	40395674	QSUJRXZCWDXNGJ-IBGZPJMESA-O	465.467	2.693	5	1	JFBF	
CC(C)[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN(C)C	82082675	YAORYLOJHGOKOJ-SFHVURJKSA-N	464.544	2.594	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1	82150054	KLNHEHGYTNSKCJ-UHFFFAOYSA-N	460.494	2.650	5	1	JFBF	
COc1cc([C@H]2S[C@@H](C)C(=O)N2[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(OC)c1O	26956069	ZQHLVBFQXDCKIC-UYHHGJEOSA-N	462.480	2.976	5	1	JFBF	
CC(=O)N1CCN(c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1	82135683	MGJQWWAGYMSEAA-IAGOWNOFSA-N	466.542	2.838	5	1	JFBF	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	4044928	BRRURVNMCJBMOL-FYYLOGMGSA-N	484.509	2.629	5	1	JFBF	
O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]23	299852608	VGSPOOCQVLVJLY-WCLQXYBISA-N	451.545	2.713	5	1	JFBF	
COc1cc([C@@H]2OC[C@H]3[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])OC[C@]23O)c([N+](=O)[O-])cc1OC	2356819401	VPOQGWSESRYDJD-ZDJNQNMNSA-N	492.437	2.728	5	1	JFBF	
CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCOCCO	4212752	TTWMQUFWZCBFJN-SFTDATJTSA-N	467.519	2.751	5	1	JFBF	
Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OP(=O)(O)O)ccc3n(C)c12	26267914	JCOOHLXXVRSGJS-UHFFFAOYSA-N	456.439	2.951	5	1	JFBF	
CC1=C(c2ccc3nc(-c4cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c4)[nH]c3c2)NNC(=O)C1	586924547	BODGKKSAYPVUOV-UHFFFAOYSA-N	461.887	2.951	5	1	JFBF	
CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c(=O)c2ccccc2c(=O)c2c(=O)ccc(=O)c1=2	31910198	ZEFQGCAVAOUOKI-UHFFFAOYSA-N	455.466	2.590	5	1	JFBF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc12	586938238	VNCJNWKBSJRYMX-SFHVURJKSA-N	482.522	2.585	5	1	JFBF	
O=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	1772608227	XMNVSIZZZVAOOO-UHFFFAOYSA-N	483.594	2.752	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](C)CN(C)C	4151904	RCIHCTXURGZMSM-RUGFAHKUSA-N	484.509	2.880	5	1	JFBF	
CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@]12O	2356812831	INLGDUWRFZHZNN-CGXVDHOPSA-N	473.478	2.724	5	1	JFBF	
COC(=O)c1ccc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2c1OC	587263097	LKRMRWXTOFVWIT-UHFFFAOYSA-N	453.455	2.749	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@H](O)[C@H](O)[C@@H]1O	253636657	NVDKVGZFKMDMHD-XEVABFNBSA-N	485.496	2.655	5	1	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@@]2(O)[C@](O)(CC[C@H]3CCC[C@]32O)[C@H]1O	2356366729	PHELXOAFVFQZKE-QCRPJLDZSA-N	489.524	2.884	5	1	JFBF	
O=C(O)c1cc(=O)c([C@@H]2CC(=O)c3nc4c(=O)cccc-4[nH]c3C2)c2[nH]c3c(O)cccc3nc1-2	100302718	KPIOKQUOZWZAAB-JTQLQIEISA-N	468.425	2.533	5	1	JFBF	in-vitro
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC	4049853	RMNNIDFPVWWJQU-UPVQGACJSA-N	496.520	2.833	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28471488	PNWZHIFVZCKNBT-HJACJPOJSA-N	485.496	2.656	5	1	JFBF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cc([N+](=O)[O-])cs1	963727349	BUVZNQDEQOSWKQ-ZJOUEHCJSA-N	467.503	2.859	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H]4[C@@H](CN(C)c5ccc([N+](=O)[O-])o5)[C@@H]4C3)c(F)c2)C(=O)O1	102319756	VVRDZAPRSNTTJE-XLAORIBOSA-N	487.488	2.607	5	1	JFBF	
O=C(COc1ccc([N+](=O)[O-])cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1	621431873	VSEHDRNOVHPJPF-WKILWMFISA-N	472.454	2.504	5	1	JFBF	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	82135762	QOMRRDJWFAVCRV-SFHVURJKSA-N	460.494	2.684	5	1	JFBF	
O=C(O)c1cc2c(c3nc4c(O)cccc4nc13)[C@@H]1Cc3nc4cccc(O)c4nc3[C@H](O)[C@@H]1O2	2356732299	LUHDREMZHBQHFC-MZSHOYASSA-N	468.425	2.970	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CCOCC1	770822	YIIOIYGYDVDLTN-FYYLOGMGSA-N	485.493	2.961	5	1	JFBF	
O=C(Nc1ccccc1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])ccc1=O	13553641	XOSITEDNLJGZKZ-UHFFFAOYSA-N	477.389	2.841	5	1	JFBF	
C[N+](C)(C)CCCCCNCCCNCCCN(O)CCCNC(=O)Cc1c[nH]c2ccccc12	238736576	KGFHCRVHLMTSOH-UHFFFAOYSA-O	489.729	2.744	5	1	JFBF	
C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C[C@@H](O)[C@@H]1O	28476247	FYFDJUOWHPAPNA-MZSATRFDSA-N	470.485	2.928	5	1	JFBF	
CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@@]32C[C@]3([N+](=O)[O-])CN4CC[C@H](O)[C@H]4C[C@H]3C2(C)C)O1	2356857253	CHZKVIJGESHJJV-CFDFFNMNSA-N	469.538	2.521	5	1	JFBF	
C[C@H]1[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]23CCCN2C(=O)CCC[C@@H]13	206042467	WXBFLRNVIDUEFE-WJCADGGCSA-N	466.516	2.741	5	3	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	40566895	JGCYSIJBVMNNCG-PHXNAMCJSA-N	487.488	2.624	5	1	JFBF	
C[C@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1	27554875	VQMDPCSBGFAJGS-LLVKDONJSA-N	490.275	2.863	5	1	JFBF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1ccc([N+](=O)[O-])c(F)c1	963667311	MXZWNYHBDLBAQV-ACIOBRDBSA-N	479.464	2.937	5	1	JFBF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587053167	CBFLBKMFFNGABJ-INIZCTEOSA-N	451.892	2.899	5	1	JFBF	
O=C(O)c1ccc(O)c2nc3c4c(ccc3nc12)[C@H]1Cc2nc3cccc(O)c3nc2[C@@H](O4)[C@@H]1O	2356323978	GTOOBNVUAQLCTL-HAZYUSCYSA-N	468.425	2.970	5	1	JFBF	
Cc1cc2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2cc1[N+](=O)[O-]	586934410	AUIWVHTZRTVTDO-AWEZNQCLSA-N	486.959	2.887	5	1	JFBF	
COC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12	26751406	DQCXLJGLCKJGIM-OALUTQOASA-N	499.593	2.762	5	1	JFBF	
C[C@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C[C@@H](O)[C@@H]1O	28476250	FYFDJUOWHPAPNA-DEPGYJDFSA-N	470.485	2.928	5	1	JFBF	
CCc1cc(C(C)=O)c(O)cc1OC[C@@H](O)COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1	169338653	WZKSDYBKXJSNCQ-ZDUSSCGKSA-N	459.407	2.696	5	1	JFBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	28526366	GMILBQIIQPPVSX-INIZCTEOSA-N	461.450	2.869	5	1	JFBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c([N+](=O)[O-])cc1OC	4049018	NCPYTLRTLMIOOI-FSJXIACGSA-N	456.499	2.770	5	1	JFBF	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@]1(c2cccn2C)NCCc2ccc(C(=O)N(C)C)cc21	962922675	GEKZFPCMNIFBFS-RUZDIDTESA-N	477.521	2.672	5	1	JFBF	
CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82084280	ZLOWKIZBEJJXII-HNNXBMFYSA-N	479.584	2.560	5	1	JFBF	
Cc1cc2c(cc1O)[C@](COc1ccccc1C(N)=O)(c1cccc([N+](=O)[O-])c1)N[C@H](C(=O)O)C2	963526229	NVUNIAORZCIVCD-CPJSRVTESA-N	477.473	2.629	5	1	JFBF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4050862	RAZQIBUWYBPAGH-CANLSITHSA-N	455.467	2.939	5	1	JFBF	
CCOC(=O)C1=C(COCCn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	169726926	NATUCUVJLLXXKH-PMACEKPBSA-N	470.482	2.673	5	1	JFBF	
CCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCNC(=O)c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1	136559430	XDGGBGNXQHJWKN-IFMALSPDSA-N	494.504	2.974	5	1	JFBF	
CC(C)(O)[C@@H](O)CCc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1	208116174	VMDINMNBWIADLI-KRWDZBQOSA-N	460.507	2.742	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCOC	4152901	SFDSEKJSBMOFTO-IFMALSPDSA-N	471.466	2.967	5	1	JFBF	
COc1cc([N+](=O)[O-])ccc1NC(=S)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	1857615141	AYQAWASAPNSIMS-SSYAZSBWSA-N	494.529	2.711	5	1	JFBF	
CCOC(=O)C1=C(COCCn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	169726928	NATUCUVJLLXXKH-VQTJNVASSA-N	470.482	2.673	5	1	JFBF	
CCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC(=O)OC)cc3)c2[N+](=O)[O-])CC1	33904974	WVXNTMHIBPWSRW-UHFFFAOYSA-N	472.454	2.702	5	1	JFBF	
COCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cccc([N+](=O)[O-])c2)n1	82135509	IBXJYIASVONVPJ-UHFFFAOYSA-N	451.439	2.769	5	1	JFBF	
CC(C)(C)OC(=O)N1[C@H](O)[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	1857585615	ASWIMRMQBNFVPE-VQIMIIECSA-N	463.512	2.929	5	1	JFBF	
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	1857613059	KXQJUWJZMJDPJJ-INIZCTEOSA-N	450.366	2.916	5	1	JFBF	
C[C@@](O)(CS(=O)(=O)c1ccccc1)c1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn1	299820828	IVHBMCLDQHPSKW-QGZVFWFLSA-N	456.402	2.876	5	1	JFBF	
COc1cc([C@@H]2c3c(c4cccnc4c4ncccc34)N[C@@]3(O)COC(=O)[C@H]23)cc2c1OCO2	653690012	WNKQNZAAFIZYDF-VDABOFBKSA-N	457.442	2.939	5	1	JFBF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CCOCC1	770820	YIIOIYGYDVDLTN-GGAORHGYSA-N	485.493	2.961	5	1	JFBF	
Cc1ccc(OCCn2c([N+](=O)[O-])cnc2C)c(C(=O)OCCn2c([N+](=O)[O-])cnc2C)c1	45339660	BUOVATMIKBDNCS-UHFFFAOYSA-N	458.431	2.757	5	1	JFBF	
O=C(NCc1ccc(C(=O)N2CCNCC2)cc1)c1csc(-c2ccccc2[N+](=O)[O-])n1	82081857	LFBAPBSJDFPIGG-UHFFFAOYSA-N	451.508	2.694	5	1	JFBF	
CCOC(=O)C1=C(COCCn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	169726927	NATUCUVJLLXXKH-WOJBJXKFSA-N	470.482	2.673	5	1	JFBF	
COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3cccc([N+](=O)[O-])c23)c1C(=O)OC	587647034	DDJXWYFEPNTZMN-UHFFFAOYSA-N	465.378	2.626	5	1	JFBF	
COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)c1ccccc1[N+](=O)[O-]	1911570652	QHVPNAQOEJLQDJ-LQOPGZECSA-N	480.473	2.968	5	1	JFBF	
CCN1CCN(/C=C2\N=C3CN=C(c4ccccc4F)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1	169319691	VTAMBMUPYCMXFH-HKWRFOASSA-N	462.485	2.809	5	1	JFBF	
CC(C)(C)n1nnnc1[C@@H](c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1)N1CCCC1	95590287	XTFKRYRRNRFGGF-AZUAARDMSA-N	482.545	2.696	5	1	JFBF	
CC(C)O[C@@H]1C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1	28656238	PHSCSQOWQKWYNH-MBDNFAEBSA-N	488.449	2.831	5	1	JFBF	
CCCn1c(=O)c2ccc3c(=O)n(CCCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34	1772651748	QMKLYXXBAPSUEL-UHFFFAOYSA-N	485.540	2.664	5	1	JFBF	
CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)c(N)c(O)c(C)c3oc-2c(C)c(=O)c1N	27712659	XTAFPCLJGZTKGG-UHFFFAOYSA-N	469.542	2.744	5	1	JFBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@](O)(C=C[C@@H]3CCC[C@@]32O)[C@@H]1O	2356352447	UANFWFDTASCUSA-JIUHATFDSA-N	487.508	2.660	5	1	JFBF	
CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1[N+](=O)[O-]	95602885	DFDBLAXQVMRAIU-UHFFFAOYSA-N	489.594	2.936	5	1	JFBF	
O=C1Nc2ccccc2[C@@]12N[C@H](Cc1cnc[nH]1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Br)cc1	1857564657	VUFPIMSWMBFICU-HDAAZOAOSA-N	468.311	2.963	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1cc(C(=O)O)ncc1Br	587940216	NNXVFOAOFXRAPC-UHFFFAOYSA-N	452.221	2.531	5	1	JFBF	
COc1ccccc1Cn1c(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc2cccnc21	8600365	AUQSFGMFSDODDE-UHFFFAOYSA-N	453.480	2.875	5	1	JFBF	
Cc1cccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)c1OCCn1c([N+](=O)[O-])cnc1C	45392489	QZVSTCGYGPJICA-UHFFFAOYSA-N	458.431	2.757	5	1	JFBF	
Cc1ncc(Cn2cc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4Cl)o3)nn2)c(N)n1	653742650	IGZDPQDQRVTLBQ-UHFFFAOYSA-N	459.879	2.911	5	1	JFBF	
CCOc1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	962930700	YWRPCTMGLNXDMF-ZUOKHONESA-N	457.483	2.782	5	1	JFBF	
CC(CO)(CO)NCc1cc2c3ccccc3c(CNC(C)(CO)CO)cc2c2ccccc12	45301626	JBCZHYAAZWROSK-UHFFFAOYSA-N	462.590	2.812	5	1	JFBF	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)N[C@@H]5CCCC[C@H]5N)cc4c(=O)c3c2)cn1	95583525	JBTWERFHEITGTI-ISKFKSNPSA-N	477.590	2.838	5	1	JFBF	
O=C(COc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1	82153613	WGMBXBGYPCLENA-AWEZNQCLSA-N	463.372	2.828	5	1	JFBF	
C[N+]1(C)CCO[C@@](O)(c2ccc(CCCCc3ccc([C@@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1	27858227	SNUOGMBBLJRUEM-VSGBNLITSA-N	470.654	2.755	5	1	JFBF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4205410	ZSLGUHQJZMRMKU-VIZZQPHQSA-N	461.858	2.956	5	1	JFBF	
O=C([C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	4056092	SPZAOHJKVPSQED-UYAOXDASSA-N	459.842	2.928	5	1	JFBF	
CN1C(=O)c2c(c3c4ccccc4n([C@H]4C[C@H](O)[C@@H](CO)[C@@H](CO)O4)c3c3[nH]c4ccccc4c23)C1=O	28477465	XBMRLPMRDGHFRP-XWPNQZOQSA-N	499.523	2.904	5	1	JFBF	
CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCOCCO	4212744	TTWMQUFWZCBFJN-NHCUHLMSSA-N	467.519	2.751	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O	1857620152	XIQBWLZIYFTHHM-MRXNPFEDSA-N	463.494	2.900	5	1	JFBF	
O=C(NCCCN1CCCC1)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085266	FIJFJPHDDSHKSQ-LJQANCHMSA-N	457.556	2.925	5	1	JFBF	
COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1	299822709	BDLPLXHNXUSCDI-UHFFFAOYSA-N	466.498	2.599	5	1	JFBF	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(CCc4cccs4)c3nc12	1857595814	ZAXXDKPJBLHVHJ-INIZCTEOSA-N	463.563	2.650	5	1	JFBF	
CC(C)[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN(C)C	82082475	OXAFUVQPQCZLAE-SFHVURJKSA-N	464.544	2.594	5	1	JFBF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@H](C)O)cc1	586934785	AWPRUUICBCGFBL-RFAUZJTJSA-N	485.316	2.643	5	1	JFBF	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587267059	SQNDFJHQDCABBH-RNODOKPDSA-N	455.475	2.665	5	1	JFBF	
N=c1[nH]c(=N)c2cc(NCc3ccc(CCNC(=O)c4ccc([N+](=O)[O-])cc4)cc3)ccc2[nH]1	1857755427	NRZDHPATDCAABX-UHFFFAOYSA-N	457.494	2.948	5	1	JFBF	
NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)c(OC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1	1857766102	MTYPLAVRZHMQJM-UHFFFAOYSA-N	477.401	2.992	5	1	JFBF	
CN(Cc1cnccn1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	72112405	GCIOMFVBXHMGAC-UHFFFAOYSA-N	487.545	2.727	5	1	JFBF	
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C[C@H](O)[C@@H]1O	253637894	FYFDJUOWHPAPNA-DTAVPMTPSA-N	470.485	2.928	5	1	JFBF	
NCCCC[C@H]1NC(=O)[C@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	26816004	DFMTUDVOGKYFRP-MSOLQXFVSA-N	467.551	2.760	5	1	JFBF	
C/C(=C\c1ncc(-c2ccc([N+](=O)[O-])o2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	3932603	YWHOFCJTAPFWLJ-PNVICTNSSA-N	478.498	2.547	5	1	JFBF	
CC1=C(c2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)NNC(=O)C1	587266762	OIAWMPBGIDZSGH-YBTHPKLGSA-N	467.442	2.669	5	1	JFBF	
COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NC[C@@H](O)CO)c([N+](=O)[O-])cc1OC	2482063	WECAADHCSGOFCT-LLVKDONJSA-N	477.857	2.670	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(Br)nc3[nH]2)cc1[N+](=O)[O-]	586941659	USCVEOACKJPNLD-UHFFFAOYSA-N	458.319	2.829	5	1	JFBF	
C[C@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C[C@@H](O)[C@@H]1O	28476255	FYFDJUOWHPAPNA-CHDMSMBUSA-N	470.485	2.928	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)cnc3[nH]2)cc1[N+](=O)[O-]	586941130	OGWUZJJRNZIEMH-UHFFFAOYSA-N	458.319	2.829	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CCOCC1	4153776	ANJRYZCHNXXIEK-IFMALSPDSA-N	469.450	2.673	5	1	JFBF	
O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCN(c2ccccn2)CC1	2957440	QJGZXVBWXZUMKW-UHFFFAOYSA-N	464.323	2.968	5	3	JFBF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@@]314	169342598	VSIGMWSIMODNPX-QWBFGUCISA-N	489.528	2.794	5	1	JFBF	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(NC(=O)CNC(=O)OCc2ccccc2)ccc1O	299855555	BJBWEWBCALAGDB-UHFFFAOYSA-N	497.464	2.527	5	1	JFBF	
COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O[C@H](C)C(=O)O)c(OC)cc(O)c1[N+](=O)[O-]	473136226	OCYICDINBUIUEQ-SECBINFHSA-N	465.367	2.532	5	1	JFBF	
CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)CC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	473247949	KDSDNZOJWMKNPB-KDURUIRLSA-N	480.433	2.770	5	1	JFBF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1	4042088	PLQVJZJUBMFOHK-KSZDXEJVSA-N	496.520	2.901	5	1	JFBF	
CCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12	29229144	GFQBDYBEQZBMLE-AOMKIAJQSA-N	462.506	2.730	5	1	JFBF	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	82135723	LNBJBQJBPHHUEF-GOSISDBHSA-N	492.511	2.865	5	1	JFBF	
CN(C)C1=N[C@H](c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(F)cc2)NC(=N)N1	1857575295	MAMDRMJAAHTRBW-GOSISDBHSA-N	467.421	2.539	5	1	JFBF	
COc1cc([C@@H]2OC[C@@]3(O)[C@H]2CO[C@@H]3c2cc(OC)c(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC	2356819400	VPOQGWSESRYDJD-KZPWJOJVSA-N	492.437	2.728	5	1	JFBF	
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)cc21	40873395	CWJHJZNSRNLRTB-UHFFFAOYSA-N	468.466	2.918	5	1	JFBF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1	71296307	IRKMFAYFJNDDOZ-UHFFFAOYSA-N	486.550	2.588	5	1	JFBF	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c(F)c1	40406012	BJSZQHSFPNCEDK-IBGZPJMESA-N	481.488	2.673	5	1	JFBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(S(N)(=O)=O)c2c1	587619558	KMCLHGPDMOEJKC-UHFFFAOYSA-N	494.429	2.552	5	1	JFBF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)N2C(=O)[C@@H]2CCCN12	963200461	DPHNSTOCBHFCMT-XKGZKEIXSA-N	466.885	2.609	5	1	JFBF	
C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4038888	VBOMPXYKASRYBV-BKAZIGDYSA-N	483.525	2.548	5	1	JFBF	
CCOCCO[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4c([N+](=O)[O-])cccc4nc2-3)[C@@]1(O)CC	84690612	CWLXYWZAIQVIMV-RPWUZVMVSA-N	467.478	2.840	5	1	JFBF	
O=C(O)c1nn(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1I	587184411	BQGGGIFQRDHTRT-UHFFFAOYSA-N	492.027	2.781	5	1	JFBF	
CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]	95603240	LJSVXNSEPMAXDL-UHFFFAOYSA-N	463.556	2.593	5	1	JFBF	
O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1	772190	BSQYZRBMVQERPP-AZUAARDMSA-N	459.842	2.928	5	1	JFBF	
CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c21	83923115	MHEQKYHSXMKYKF-PBAROAOISA-N	496.512	2.927	5	1	JFBF	in-vitro
Cn1c2ccccc2c(=Nc2ccc(NS(=O)(=O)CCNC(=O)CCN)cc2)c2ccccc21	377481164	VMJNPCKSVDNEFJ-UHFFFAOYSA-N	477.590	2.771	5	1	JFBF	
CCOC(=O)Cn1c(-c2nc3ccc([N+](=O)[O-])cc3n2CC(=O)OCC)nc2ccc([N+](=O)[O-])cc21	1857577780	AJEKTAASPUTZCE-UHFFFAOYSA-N	496.436	2.996	5	1	JFBF	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2N)C1	586954417	BFJYOYMSWVPQKB-UHFFFAOYSA-N	466.317	2.801	5	1	JFBF	
C[C@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)[C@@H](O)[C@@H](O)[C@H]1O	40479598	NVDKVGZFKMDMHD-JPTWRWMFSA-N	485.496	2.655	5	1	JFBF	
CSc1ccc(S(=O)(=O)NCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1[N+](=O)[O-]	586941967	YTQMBVBENVTGOG-UHFFFAOYSA-N	462.488	2.996	5	1	JFBF	
COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2[N+](=O)[O-])cc1OC	27997673	MNWMJUIHZUURJS-UHFFFAOYSA-N	453.517	2.537	5	1	JFBF	
COc1cc2c3c(c1)O[C@](C[N+](=O)[O-])(c1ncn(Cc4ccccc4)c1[N+](=O)[O-])[C@@H](C2)C3=O	587434690	YMWXICZQXQIMSE-AOMKIAJQSA-N	450.407	2.768	5	1	JFBF	
Cc1cc(N(C)Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c([N+](=O)[O-])cc1F	587136883	KNTPWNUAKMGREM-UHFFFAOYSA-N	463.491	2.576	5	1	JFBF	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN[C@@H]1C2	28949896	ZPCUNZOZHIFUCM-DNVFCKCGSA-N	450.539	2.645	5	1	JFBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](C)CN(C)C	4151902	RCIHCTXURGZMSM-NNIZRDCOSA-N	484.509	2.880	5	1	JFBF	
O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2nc(Cl)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2[O-])c([N+](=O)[O-])c1	73417641	WBTJQXXIBIXQKG-UHFFFAOYSA-N	481.677	2.730	5	1	JFBF