smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)OC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]	10128958	AJSTUDWWJSZGIA-CYBMUJFWSA-N	408.436	0.752	5	40	HCBB	
O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1	13725956	JMDALLMBRLVXQW-UHFFFAOYSA-N	419.463	0.872	5	40	HCBB	
O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1	10041686	MSJBMCHZINPCRQ-UHFFFAOYSA-N	407.404	0.733	5	40	HCBB	
COc1nn(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1[N+](=O)[O-]	36614604	AXBTZZZHGOSZPE-UHFFFAOYSA-N	409.424	0.905	5	40	HCBB	
C=CC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1	1540603485	JZXPDIDNLCURBZ-UHFFFAOYSA-N	410.452	0.381	5	40	HCBB	
O=C(O)c1cnc([C@H]2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)[nH]c1=O	224969416	WIIYMOOHCSOBNQ-JTQLQIEISA-N	408.392	0.945	5	40	HCBB	
Cn1c(=O)c2c(nc(NC[C@H]3CCCO3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O	2227285	QXZCERQCTYQDJK-CQSZACIVSA-N	414.422	0.981	5	40	HCBB	
O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1	6191401	GJSGVOKDMTWQIY-UHFFFAOYSA-N	406.420	0.902	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	100171235	ZCAJZEBWTXTYLJ-HRLGVUPISA-N	416.342	0.860	5	40	HCBB	
CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	10386083	KNXHCKCNCGWSAZ-GFCCVEGCSA-N	418.410	0.593	5	40	HCBB	
Nc1nc(NCCOCCO)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]	57439922	HZAAQOQBZPNBRS-UHFFFAOYSA-N	417.470	0.710	5	40	HCBB	
Cc1nc(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)c2c(n1)c(C)nn2C	28559397	BRAJQVZNLLQQMM-UHFFFAOYSA-N	413.442	0.893	5	40	HCBB	
C[C@@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	32809660	FPHBYWYODJXHID-GFCCVEGCSA-N	410.452	0.342	5	40	HCBB	
CNC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc1	40051199	ZBSDQOKQIZHERG-UHFFFAOYSA-N	405.436	0.860	5	40	HCBB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O	11565750	OFNYCRLNCOXZRA-LBPRGKRZSA-N	419.346	0.214	5	40	HCBB	
CCCNC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])C(=O)N12	2785577	JQKIFYMNBIMXSZ-BDJLRTHQSA-N	408.440	0.142	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	3874903	DYCJFJRCWPVDHY-VYHVBIQSSA-N	419.419	0.638	5	40	HCBB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	12870364	ZZBKKFKLIWCGPW-LBPRGKRZSA-N	419.481	0.217	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	20801105	MHBQPFRVTBVDPK-JKSUJKDBSA-N	403.439	0.939	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	20801121	QNVNDDRJGAMRFG-LSDHHAIUSA-N	403.395	0.075	5	40	HCBB	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1	9446763	CBZFVBWEOFIKJM-ZDUSSCGKSA-N	417.378	0.150	5	40	HCBB	
Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	20674125	FEVKVSDPDMNTMF-GFCCVEGCSA-N	413.394	0.868	5	40	HCBB	
O=[N+]([O-])c1cccc(OCCN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	40105786	LUZYSJSEBPZOOZ-UHFFFAOYSA-N	400.457	0.168	5	40	HCBB	
O=C1C[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	20800134	XSCKYBMGDZSLIW-LBPRGKRZSA-N	414.378	0.579	5	40	HCBB	
CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCN2CCOCC2)c1=N	788682	LYJLGXZASITUKA-UHFFFAOYSA-N	410.478	0.519	5	40	HCBB	
CCN1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	57439951	CJLHRWBZODUCSQ-HNNXBMFYSA-N	401.423	0.698	5	40	HCBB	
CCCNC(=O)C1=C(C)CS[C@H]2[C@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])C(=O)N12	2785576	JQKIFYMNBIMXSZ-BZNIZROVSA-N	408.440	0.142	5	40	HCBB	
O=C1OCCN1CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12886676	HGCLUTXNWOVDQX-UHFFFAOYSA-N	401.397	0.447	5	40	HCBB	
Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	20635734	REAYXCQRRHUBHI-GFCCVEGCSA-N	413.394	0.868	5	40	HCBB	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1	40072483	SBYBDHYKKMHEDA-ZIAGYGMSSA-N	412.468	0.707	5	40	HCBB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	34807838	DIBHATPKLFUSBU-UHFFFAOYSA-N	416.390	0.883	5	40	HCBB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN([C@H](C)C(N)=O)CC2)c([N+](=O)[O-])c1	16636369	BAFZPXDDVOGEMI-CYBMUJFWSA-N	413.500	0.621	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	100216057	PHMDTYPSXBJNRO-DEXNDLTESA-N	416.342	0.860	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1	9058686	DYCJFJRCWPVDHY-PLNCSYRRSA-N	419.419	0.638	5	40	HCBB	
CC(=O)Nc1nc(C)c(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1	17025387	CNSMTLSWUUGXKS-UHFFFAOYSA-N	409.424	0.856	5	40	HCBB	
O=C(CN1C(=O)S[C@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1ccc([N+](=O)[O-])cc1	65090530	KJKWGOMNOILSNB-NXEZZACHSA-N	410.389	0.949	5	40	HCBB	
COC(=O)c1ccc(N(C)CCC(=O)CNc2nc(N)[nH]c(=O)c2[N+](=O)[O-])cc1	17428785	CUZNFKROILMPBQ-UHFFFAOYSA-N	404.383	0.554	5	40	HCBB	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1	57992996	OMHNWTDPODTREJ-UHFFFAOYSA-N	412.449	0.685	5	40	HCBB	
CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N(C)C1=S	4624658	PHOPZJRCRZXCIH-KDOFPFPSSA-N	404.448	0.948	5	40	HCBB	
O=[N+]([O-])c1ccc(CN(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1	575421378	PLDUSFJWGLXMKN-ZFWWWQNUSA-N	403.482	0.276	5	40	HCBB	
CC[C@@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	222525628	FJDKFMBSLZGCNA-INIZCTEOSA-N	414.484	0.588	5	40	HCBB	
COCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N	2316047	IXNSRMOUFIONNN-UHFFFAOYSA-N	404.430	0.948	5	40	HCBB	
Cc1nn2c(nc(=O)c3cc(S(=O)(=O)N4CCOCC4)cc([N+](=O)[O-])c32)s1	12427698	LYKPHEMBJVQDMM-UHFFFAOYSA-N	411.421	0.542	5	40	HCBB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1	9963551	KKFGFLGEDHRGLC-UHFFFAOYSA-N	421.431	0.687	5	40	HCBB	
Cc1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)no1	40144117	VLVFFBWKCXXAEJ-UHFFFAOYSA-N	423.407	0.363	5	40	HCBB	
O=C(CN1C(=O)CCC1=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	9367597	NCBMYNANTCSZBA-UHFFFAOYSA-N	424.416	0.972	5	40	HCBB	
O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	15604358	CMCYRJTZFZUDBU-UHFFFAOYSA-N	410.383	0.569	5	40	HCBB	
O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCN(C(=O)c2ccco2)CC1	13130287	JLBWFBQHLPKCFD-UHFFFAOYSA-N	412.358	0.768	5	40	HCBB	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@](C(=O)O)(C(=O)NC)[C@@H]2C1	8997207	IGNXNFFZFIXBJZ-KSSFIOAISA-N	406.395	0.615	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	20801113	MHBQPFRVTBVDPK-HOTGVXAUSA-N	403.439	0.939	5	40	HCBB	
NC(=O)CSc1nnc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)s1	23141565	YGJXBWDGVQVETB-UHFFFAOYSA-N	408.465	0.986	5	40	HCBB	
CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1	20018631	FCEAJHDOAFJHCV-UHFFFAOYSA-N	400.457	0.199	5	40	HCBB	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC[C@H]1CNS(C)(=O)=O	40122999	WIJNGTSWDKBCFP-LBPRGKRZSA-N	407.470	0.696	5	40	HCBB	
CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCN2CCOCC2)c1=N	788710	SCZQYEBPDQUYLY-UHFFFAOYSA-N	424.505	0.909	5	40	HCBB	
COC(=O)c1ccc(N(C)CCC(=O)CNc2nc(N)nc(N)c2[N+](=O)[O-])cc1	4825034	GXCDBXNNGGQSEP-UHFFFAOYSA-N	403.399	0.843	5	40	HCBB	
Cn1cccc1C(=O)NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	3408812	YCBSXHSJKOGQRD-UHFFFAOYSA-N	402.363	0.553	5	40	HCBB	
CN1CC[C@@H]2N(CC1)c1ccc([N+](=O)[O-])cc1CC21C(=O)N(C)C(=O)N(C)C1=O	524732147	ZHMCJBXKNYESJS-HNNXBMFYSA-N	401.423	0.698	5	40	HCBB	biogenic
CCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)CN2CCOCC2)CC1	48365911	ITPJBBMBBCXNOL-UHFFFAOYSA-N	406.439	0.752	5	40	HCBB	
O=C1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	20800130	XSCKYBMGDZSLIW-GFCCVEGCSA-N	414.378	0.579	5	40	HCBB	
COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O	408671072	SLUZFWLMDOMLJB-LLVKDONJSA-N	418.362	1.435	5	40	HCBB	
CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(=O)c3ccccc3)CC2)N1C	3190066	FHGQPGCAHAFEOF-UHFFFAOYSA-N	402.411	0.891	5	40	HCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-]	9512170	JTTMLQGQROUVID-UHFFFAOYSA-N	410.408	0.693	5	40	HCBB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)NC(=S)N1	9402937	XORBCJZIEYZROI-OAHLLOKOSA-N	406.420	0.975	5	40	HCBB	
O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@H]1CS(=O)(=O)C[C@H]1O	13628976	SIPXLIRJHGNHCF-JKSUJKDBSA-N	403.412	0.599	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	2097866	DYCJFJRCWPVDHY-GDLHICMESA-N	419.419	0.638	5	40	HCBB	
Cc1nn(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]	9506926	AVDAZRYDZSBEKP-KBPBESRZSA-N	400.457	0.603	5	40	HCBB	
O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	8826252	LPGXWMXEGKTSHA-UHFFFAOYSA-N	417.447	0.741	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	12379833	PHMDTYPSXBJNRO-NRTGNBEESA-N	416.342	0.860	5	40	HCBB	
Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	20635751	CIYOGOGJCFSCFY-SNVBAGLBSA-N	413.394	0.868	5	40	HCBB	
O=C([C@H]1C[C@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	40115380	FNWDWCFAQWXTOJ-QWHCGFSZSA-N	418.269	0.947	5	40	HCBB	
Cc1nn(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]	9506922	AVDAZRYDZSBEKP-KGLIPLIRSA-N	400.457	0.603	5	40	HCBB	
CNS(=O)(=O)c1ccc(N2CCC(CN3CCN(C)CC3)CC2)c([N+](=O)[O-])c1	48290848	SOEODMHDYRVUJM-UHFFFAOYSA-N	411.528	0.967	5	40	HCBB	
Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c(=O)[nH]1	13878775	WMALVBWGMRKQBU-UHFFFAOYSA-N	423.403	0.832	5	40	HCBB	
CC1=C(C(=O)NCC(C)C)N2C(=O)[C@@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@@H]2SC1	2785523	XCMJVMGDLJZARJ-PXAZEXFGSA-N	422.467	0.388	5	40	HCBB	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@](C(=O)O)(C(=O)NC)[C@H]2C1	13591400	IGNXNFFZFIXBJZ-RDTXWAMCSA-N	406.395	0.615	5	40	HCBB	
C[C@@H](C(N)=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1	72308118	FBNHRGWYDLJLGA-JTQLQIEISA-N	414.260	0.787	5	40	HCBB	
Cc1nnc(NC(=O)C2CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)o1	9635538	BAAAEVYPXHXUQH-UHFFFAOYSA-N	410.412	0.789	5	40	HCBB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1	2659918	LQQDOOCIAKRJMF-RISCZKNCSA-N	423.403	0.473	5	40	HCBB	
COC(=O)[C@H](CC(C)=O)CS(=O)(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	5809622	RWZKBLVYKXKTOO-LLVKDONJSA-N	414.392	0.286	5	40	HCBB	
CC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	9009894	KXVQUWMBYVDCRO-HNNXBMFYSA-N	415.406	0.225	5	40	HCBB	
O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	12861478	PBVALPLTXNGLGH-ZDUSSCGKSA-N	417.871	0.958	5	40	HCBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)NCCCN(C)C)CC1	9614203	WMBYNFSDENPKED-UHFFFAOYSA-N	413.500	0.871	5	40	HCBB	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12	14607384	CNSZZICXLVURIG-JTQLQIEISA-N	407.408	0.553	5	40	HCBB	
COc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	15082088	UJQRCPMCWKEYFS-UHFFFAOYSA-N	415.366	0.391	5	40	HCBB	
CCCn1c(N)c(C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)[nH]c1=O	34874273	ISQYWCSFPHPQDI-UHFFFAOYSA-N	416.438	0.442	5	40	HCBB	
CC(=O)N1CCN(c2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2[N+](=O)[O-])CC1	40150094	HVQGOGVZLWFXJU-OAHLLOKOSA-N	403.439	0.662	5	40	HCBB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)c1ccc([N+](=O)[O-])cc1	841951	MNFVKQNZBUFZQS-UHFFFAOYSA-N	408.168	0.977	5	40	HCBB	
COCCOC(=O)C1=C(C)Nc2cc(=O)[nH]c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	8830402	LQROUDKPZYHFFY-MRXNPFEDSA-N	402.363	0.923	5	40	HCBB	
CC(C)OC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]	10128960	AJSTUDWWJSZGIA-ZDUSSCGKSA-N	408.436	0.752	5	40	HCBB	
COc1ccc(CN(C)C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1OC	27053899	RXIIBJFTHWZXDY-UHFFFAOYSA-N	404.379	0.531	5	40	HCBB	
CN(CC(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	16738242	JCMNZNPFYLYRHS-UHFFFAOYSA-N	412.468	0.674	5	40	HCBB	
Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1	9096070	JXVZTFGTPUHAGC-UHFFFAOYSA-N	422.467	0.820	5	40	HCBB	
COC(=O)[C@@H](CC(C)=O)CS(=O)(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	8653523	RWZKBLVYKXKTOO-NSHDSACASA-N	414.392	0.286	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	13640064	BQJMKLHXUOCQGL-LSDHHAIUSA-N	403.395	0.075	5	40	HCBB	
COCCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3cc(C)ccc3nc21	100627926	ZUGXZWUMWPFEOE-AWEZNQCLSA-N	411.462	0.992	5	40	HCBB	
C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	12916423	MNWNBJRPCPBBQQ-QWHCGFSZSA-N	410.452	0.200	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	169683550	ZCAJZEBWTXTYLJ-XTDOFWJNSA-N	416.342	0.860	5	40	HCBB	
COC(=O)C(=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	102957819	DADXGQMAOSSLEK-MRVPVSSYSA-N	421.145	0.941	5	40	HCBB	
Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)c1[N+](=O)[O-]	9090567	SLRLCPLYJORLJP-UHFFFAOYSA-N	423.455	0.106	5	40	HCBB	
O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	31708418	SMMRATBUAXUKMI-CYBMUJFWSA-N	417.871	0.958	5	40	HCBB	
CS(=O)(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(C4CC4)C3=O)CC2)c([N+](=O)[O-])c1	32869591	WOCKCZJHGURPAE-MRXNPFEDSA-N	422.463	0.410	5	40	HCBB	
O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	40012859	WALVZUDJRCZGOL-INIZCTEOSA-N	424.435	0.407	5	40	HCBB	
O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cccc([N+](=O)[O-])c1	13725952	GBIYBPBZJKJJRI-UHFFFAOYSA-N	419.463	0.872	5	40	HCBB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1	3369037	TUMSBAZVIAWQKX-UHFFFAOYSA-N	409.376	0.450	5	40	HCBB	
NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1	3309118	IJCDLNMDSPMOSD-UHFFFAOYSA-N	403.376	0.591	5	40	HCBB	
O=C(O)c1cnc(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[nH]c1=O	224968566	ISGSTZMBQALYJZ-UHFFFAOYSA-N	408.392	0.945	5	40	HCBB	
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NC[C@H](O)COCc2ccc3c(c2)OCO3)cc1	7238872	ILMGQURWHQRXMW-ZWOKBUDYSA-N	420.418	0.885	5	40	HCBB	
C[C@H](C(N)=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1	72308119	FBNHRGWYDLJLGA-SNVBAGLBSA-N	414.260	0.787	5	40	HCBB	
Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCN4CCOCC4)c3nc12	6816483	HSGJGKRYIUTTKS-UHFFFAOYSA-N	412.519	0.794	5	40	HCBB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCn2cnc([N+](=O)[O-])c2)CC1	12552048	VCKIXTFJVKWBOH-UHFFFAOYSA-N	412.428	0.319	5	40	HCBB	
CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C1=O	32789096	GPXCNUVXLQMBIZ-JTQLQIEISA-N	402.360	0.028	5	40	HCBB	
CCOCC(=O)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21	12071823	UKZPKSJLTIZENT-UHFFFAOYSA-N	400.395	0.702	5	40	HCBB	
O=C(NCCNC(=O)c1cnccn1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	9192531	GHVCGPKEPZZCTD-UHFFFAOYSA-N	400.395	0.381	5	40	HCBB	
Cc1nn(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]	9506924	AVDAZRYDZSBEKP-ZIAGYGMSSA-N	400.457	0.603	5	40	HCBB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	58165922	BXNDCUCVYOMSIN-AATRIKPKSA-N	400.391	0.428	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	100171229	ZCAJZEBWTXTYLJ-DEXNDLTESA-N	416.342	0.860	5	40	HCBB	
CCCNC(=O)C1=C(C)CS[C@@H]2[C@@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])C(=O)N12	2785579	JQKIFYMNBIMXSZ-MEDUHNTESA-N	408.440	0.142	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	14162940	OFQDKKHJBXHSNR-HZPDHXFCSA-N	403.439	0.939	5	40	HCBB	
Cn1c(=O)c2c(nc(NC[C@@H]3CCCO3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O	9425143	QXZCERQCTYQDJK-AWEZNQCLSA-N	414.422	0.981	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	14162943	OFQDKKHJBXHSNR-JKSUJKDBSA-N	403.439	0.939	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	253579372	ZNZFAYSDTTWKFR-CUYVQJCZSA-N	416.342	0.860	5	40	HCBB	
C[C@H]1CN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@@H](C)O1	12885290	RJQCUEFWZXTEQR-PHIMTYICSA-N	411.436	0.965	5	40	HCBB	
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-]	8825903	BDIVUHMJJDDZMX-UHFFFAOYSA-N	407.408	0.890	5	40	HCBB	
COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2nncs2)CC1	95456940	VTVBZZNKJSFUHS-UHFFFAOYSA-N	406.424	0.994	5	40	HCBB	
CCn1nc(C)c([N+](=O)[O-])c1C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	95462928	DYXAYNMFHUHGEU-UHFFFAOYSA-N	414.422	0.622	5	40	HCBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCN1CCCC1)S(C)(=O)=O	10450132	RKJPRAUTKRNLQF-UHFFFAOYSA-N	414.484	0.972	5	40	HCBB	
O=C(COc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1)N1CCOCC1	9295536	JAFZQBDWPUORQO-ZZXKWVIFSA-N	402.363	0.792	5	40	HCBB	
CCCn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1	17092155	ZDBJBXNGQLRATG-UHFFFAOYSA-N	420.455	0.955	5	40	HCBB	
CC(C)OC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1	10129087	KGEDZAMPVRMRPI-CYBMUJFWSA-N	408.436	0.752	5	40	HCBB	
O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	12861471	PBVALPLTXNGLGH-CYBMUJFWSA-N	417.871	0.958	5	40	HCBB	
O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14229444	ALLODWVGGUOZOO-UHFFFAOYSA-N	410.383	0.569	5	40	HCBB	
CNS(=O)(=O)c1ccc(NC2CCN(CC(=O)NC(C)C)CC2)c([N+](=O)[O-])c1	36394040	WPSZQNBHLQYIGP-UHFFFAOYSA-N	413.500	0.904	5	40	HCBB	
C[C@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	220414358	DQFSNIXTVOOMQG-CQSZACIVSA-N	414.484	0.588	5	40	HCBB	
Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-]	2725933	UTMYURXCSZTOEQ-UHFFFAOYSA-N	407.452	0.941	5	40	HCBB	
Cc1nn(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]	9506928	AVDAZRYDZSBEKP-UONOGXRCSA-N	400.457	0.603	5	40	HCBB	
CCn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1	17087298	PBLCJEUCUTZEKR-UHFFFAOYSA-N	406.428	0.565	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	20801130	QNVNDDRJGAMRFG-GJZGRUSLSA-N	403.395	0.075	5	40	HCBB	
COC(CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)N(C)C(=O)N(C)C2=O)OC	9111067	NZNLKGNTOWYCIO-UHFFFAOYSA-N	406.395	0.613	5	40	HCBB	
O=C(O)c1cnc([C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)[nH]c1=O	224969521	BAKOUEKKBXSERE-JTQLQIEISA-N	408.392	0.945	5	40	HCBB	
O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCn1nnc2ccccc2c1=O	2659033	DBROXGFZUHZUCP-UHFFFAOYSA-N	423.341	0.887	5	40	HCBB	
COCCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3cccc(C)c3nc21	100627921	BQUAFNGNHUVOHY-AWEZNQCLSA-N	411.462	0.992	5	40	HCBB	
Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCN1CCOCC1)S(C)(=O)=O	220391889	SLAMYBBXSSOBOC-CQSZACIVSA-N	414.484	0.506	5	40	HCBB	
CCCn1nnc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1	17092156	RHRYHWUNVOCNHC-UHFFFAOYSA-N	420.455	0.955	5	40	HCBB	
CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCN2CCOCC2)c1=N	788703	YEVVRAVNIQOERY-UHFFFAOYSA-N	410.478	0.519	5	40	HCBB	
COc1ccc(S(=O)(=O)NCc2cccc(CS(N)(=O)=O)c2)c([N+](=O)[O-])c1	58425561	UHWVZHIEJYVIRQ-UHFFFAOYSA-N	415.449	0.870	5	40	HCBB	
CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]32)C1=O	55231971	LKOYTYUHBYDIHR-DNVCBOLYSA-N	401.423	0.746	5	40	HCBB	
CCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cc(C)ccc3nc21	788868	QEHVHJOQHXWMBY-UHFFFAOYSA-N	424.505	0.909	5	40	HCBB	
COc1ccc(S(=O)(=O)N2CCN(CN3CCOC3=S)CC2)cc1[N+](=O)[O-]	14245568	TUXFPURXNAWMAA-UHFFFAOYSA-N	416.481	0.484	5	40	HCBB	
CSc1ccc(S(=O)(=O)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	8741807	ZQLZYLIZSOFFSA-SECBINFHSA-N	408.479	0.394	5	40	HCBB	
Cn1c(=O)c2c(nc(Cl)n2Cc2cc([N+](=O)[O-])cc3c2OCOC3)n(C)c1=O	13100535	QFOPNPYVPPGXOZ-UHFFFAOYSA-N	407.770	0.910	5	40	HCBB	
CCCCn1nnnc1CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	26228400	OSGFCQLKSSCQHC-UHFFFAOYSA-N	409.472	0.888	5	40	HCBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N[C@H]1CCS(=O)(=O)C1	9672742	MGBZUXUZEKQWDJ-NSHDSACASA-N	405.454	0.215	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	20801126	QNVNDDRJGAMRFG-CABCVRRESA-N	403.395	0.075	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1	2020105	DYCJFJRCWPVDHY-MJFSBKNWSA-N	419.419	0.638	5	40	HCBB	in-vitro
CN1CCN(S(=O)(=O)c2ccc(N(C)CC(=O)NC3CC3)c([N+](=O)[O-])c2)CC1	17282345	IKRMLGJGOVPCAS-UHFFFAOYSA-N	411.484	0.246	5	40	HCBB	
O=C1C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	20800122	NQLQBSRDLCQHGA-GFCCVEGCSA-N	414.378	0.579	5	40	HCBB	
O=C1C[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(N3CCOCC3)[nH]c2=O)N1	19961070	NNNIQINAYFXLTB-SNVBAGLBSA-N	414.378	0.579	5	40	HCBB	
CCN(CC)S(=O)(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1	12515355	XSNBSTCVBCRALD-UHFFFAOYSA-N	420.513	0.707	5	40	HCBB	
COC(=O)C(=O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	102957816	DADXGQMAOSSLEK-QMMMGPOBSA-N	421.145	0.941	5	40	HCBB	
COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)c1=N	100870184	CZTYFEYZLZFRCJ-AWEZNQCLSA-N	411.462	0.992	5	40	HCBB	
O=C(CN1C(=O)S[C@@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1ccc([N+](=O)[O-])cc1	65090529	KJKWGOMNOILSNB-ZJUUUORDSA-N	410.389	0.949	5	40	HCBB	
Cc1c(N(CC(=O)NCCN2CCOCC2)S(C)(=O)=O)cccc1[N+](=O)[O-]	220031846	XZLOFCNGIBEPPN-UHFFFAOYSA-N	400.457	0.118	5	40	HCBB	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2nnc3c([N+](=O)[O-])cccc32)[C@@H]1OC(C)=O	107564295	KDIBGRIOEGKAKP-XBVQOTNRSA-N	422.350	0.663	5	40	HCBB	
CS(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-]	3295425	XDDQMABRITWITH-UHFFFAOYSA-N	404.360	0.918	5	40	HCBB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCCOCC2CC2)c([N+](=O)[O-])c1	12871058	ZZSQWJAIYCJGFG-UHFFFAOYSA-N	421.497	0.940	5	40	HCBB	
CCNC(=O)CN(CC)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	78705867	YRXIXFJZNYSFKU-UHFFFAOYSA-N	400.457	0.578	5	40	HCBB	
O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	40115374	FNWDWCFAQWXTOJ-OLZOCXBDSA-N	418.269	0.947	5	40	HCBB	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9050835	AYEQULLKRCYSEV-LBPRGKRZSA-N	407.404	0.369	5	40	HCBB	
O=[N+]([O-])c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1	4185197	LWUWLBFOJMOOIA-PNKHAZJDSA-N	408.432	0.958	5	40	HCBB	
O=[N+]([O-])c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1	4185199	LWUWLBFOJMOOIA-OBVSXPTNSA-N	408.432	0.958	5	40	HCBB	
CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N(C)C1=S	4624655	PHOPZJRCRZXCIH-RDTXWAMCSA-N	404.448	0.948	5	40	HCBB	
O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cc([N+](=O)[O-])ccc1F	9540216	GGOKUEAMIVMXDF-UHFFFAOYSA-N	416.321	0.919	5	40	HCBB	
O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC(F)(F)F	2631534	BIWCWCNWZHYOGG-UHFFFAOYSA-N	403.269	0.803	5	40	HCBB	
O=[N+]([O-])c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(Sc2ccccc2)c1	4185190	LWUWLBFOJMOOIA-YYWYGQEZSA-N	408.432	0.958	5	40	HCBB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)NC(=S)N1	9402936	XORBCJZIEYZROI-HNNXBMFYSA-N	406.420	0.975	5	40	HCBB	
COC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	17148844	INYBAUBEMRQTRT-UHFFFAOYSA-N	417.403	0.868	5	40	HCBB	
O=C(CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1ccc([N+](=O)[O-])cc1	101375914	KJKWGOMNOILSNB-VHSXEESVSA-N	410.389	0.949	5	40	HCBB	
NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1	14187836	OPEADBCTXFFBFE-UHFFFAOYSA-N	403.376	0.591	5	40	HCBB	
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	12429183	CRZJGLVCUURFLX-UHFFFAOYSA-N	417.357	0.450	5	40	HCBB	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@](C(=O)O)(C(=O)NC)[C@@H]2C1	8997206	IGNXNFFZFIXBJZ-KBXCAEBGSA-N	406.395	0.615	5	40	HCBB	
C[C@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	32809661	FPHBYWYODJXHID-LBPRGKRZSA-N	410.452	0.342	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	36387495	DYCJFJRCWPVDHY-LRCAOYNASA-N	419.419	0.638	5	40	HCBB	biogenic,in-vitro
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	4475303	DYCJFJRCWPVDHY-ABYLEIOUSA-N	419.419	0.638	5	40	HCBB	biogenic,in-vitro
O=C(CCn1cnc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	24865725	NBKBYEQCXCIFAF-UHFFFAOYSA-N	401.379	0.895	5	40	HCBB	
Cc1nn(CN2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c(C)c1[N+](=O)[O-]	29167993	MJFIMJVUIYABKS-CHWSQXEVSA-N	416.504	0.337	5	40	HCBB	
CCS(=O)(=O)N1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	4199493	QBKDFCMNBNDQDD-UHFFFAOYSA-N	412.468	0.539	5	40	HCBB	
Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	38280660	BJWXZOBLBMGQCJ-BFHYXJOUSA-N	416.394	0.579	5	40	HCBB	
O=C(COC(=O)CSCC(=O)N1CCOCC1)Nc1ccc(F)cc1[N+](=O)[O-]	9883771	GULFVZHYOWVBGM-UHFFFAOYSA-N	415.399	0.808	5	40	HCBB	
COC(=O)C1(NCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CCS(=O)(=O)CC1	79099715	HZEAYYFPSPBXHP-UHFFFAOYSA-N	419.843	0.897	5	40	HCBB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN([C@@H](C)C(N)=O)CC2)c([N+](=O)[O-])c1	16636367	BAFZPXDDVOGEMI-ZDUSSCGKSA-N	413.500	0.621	5	40	HCBB	
O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@H]32)C(=O)N1	9302851	KDOVSKBCUZRSDY-HNNXBMFYSA-N	422.401	0.594	5	40	HCBB	
Cc1n[nH]c(-n2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)n1	36365622	TUTBHAMAOWUPOK-UHFFFAOYSA-N	407.434	0.459	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	10385907	BQJMKLHXUOCQGL-GJZGRUSLSA-N	403.395	0.075	5	40	HCBB	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1NC1CC1	13633053	FKLJUPHEDXXGPV-UHFFFAOYSA-N	411.484	0.868	5	40	HCBB	
C[C@@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	220414128	UHBQZKHDKFXOSG-ZDUSSCGKSA-N	400.457	0.198	5	40	HCBB	
CCOC(=O)N(C)CC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	32921989	QXDZYUGWUMMKCA-UHFFFAOYSA-N	402.429	0.615	5	40	HCBB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1	9661825	LQQDOOCIAKRJMF-FZMZJTMJSA-N	423.403	0.473	5	40	HCBB	
CC1CCN(S(=O)(=O)c2ccc(N3CCN[C@@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1	57418845	DZWCDTWJJPQPBZ-CQSZACIVSA-N	411.484	0.279	5	40	HCBB	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1	9348721	QENNDIHQKKQBCK-YGRLFVJLSA-N	416.390	0.651	5	40	HCBB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)o1	32924876	WZYUOBIMNMBNSC-UHFFFAOYSA-N	408.392	0.433	5	40	HCBB	
CC(C)(O)CSCCNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	78823724	CTRKTIRMOUFBGZ-UHFFFAOYSA-N	420.513	0.665	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	169685355	PHMDTYPSXBJNRO-NXEZDXNNSA-N	416.342	0.860	5	40	HCBB	
COc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	12930108	PSRFPVYMDLTPBC-CQSZACIVSA-N	413.452	0.314	5	40	HCBB	
CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O	40050085	GZZVLZDVFLRSHF-UHFFFAOYSA-N	402.363	0.633	5	40	HCBB	
CNc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]	9595028	LOGDYVPRLIKUGP-UHFFFAOYSA-N	421.435	0.995	5	40	HCBB	
CNC(=O)NC(=O)CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1	12775922	MCYPVADAFGFRMC-UHFFFAOYSA-N	413.456	0.055	5	40	HCBB	
O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	40115376	FNWDWCFAQWXTOJ-STQMWFEESA-N	418.269	0.947	5	40	HCBB	
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C1C(=O)NC(=S)NC1=O	102970990	VKYZUTWNVKMMBR-UHFFFAOYSA-N	405.175	0.556	5	40	HCBB	
C[C@@H]1C[C@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	12916418	MNWNBJRPCPBBQQ-CHWSQXEVSA-N	410.452	0.200	5	40	HCBB	
CCCNC(=O)C1=C(C)CS[C@H]2[C@@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])C(=O)N12	2785578	JQKIFYMNBIMXSZ-ZBEGNZNMSA-N	408.440	0.142	5	40	HCBB	
CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	9352402	KGFPIWRAOAEGCV-LBPRGKRZSA-N	402.450	0.876	5	40	HCBB	
O=C(NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)c1ccc(F)cc1	12429030	LMIZVEUNVQOYTJ-UHFFFAOYSA-N	403.330	0.522	5	40	HCBB	
C[N+](C)(CCC[N+](C)(C)CCOc1ccnc(N)n1)CCOc1ccnc(N)n1	1670176	APKQLKWQLISGNL-UHFFFAOYSA-N	406.535	0.432	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	169683549	ZCAJZEBWTXTYLJ-ZTENYAIWSA-N	416.342	0.860	5	40	HCBB	
O=[N+]([O-])c1cc2c(cc1S(=O)(=O)NCCCN1CCOCC1)OCCCO2	32895323	HLAJSXBKPDQZCI-UHFFFAOYSA-N	401.441	0.757	5	40	HCBB	
O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	40012858	WALVZUDJRCZGOL-MRXNPFEDSA-N	424.435	0.407	5	40	HCBB	
C[C@H]1CN(S(=O)(=O)CCNc2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C[C@@H](C)O1	58004352	SOPMWZQQVLEGNJ-TXEJJXNPSA-N	421.497	0.849	5	40	HCBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCC(NCCO)CC1	89773075	VEONJBQSRMXDAV-UHFFFAOYSA-N	414.484	0.166	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	2024402	DYCJFJRCWPVDHY-SYEQVDHESA-N	419.419	0.638	5	40	HCBB	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1	16956673	CBZFVBWEOFIKJM-CYBMUJFWSA-N	417.378	0.150	5	40	HCBB	
O=C(Cn1cc([N+](=O)[O-])cn1)NCCNC(=O)c1nc(-c2ccccc2F)no1	15082735	NAXWUWMOVKPDQB-UHFFFAOYSA-N	403.330	0.527	5	40	HCBB	
NS(=O)(=O)c1ccc(NC(=O)C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1	95393313	GJYHURYPDRBYFJ-UHFFFAOYSA-N	407.408	0.409	5	40	HCBB	
CCOC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCN2CCOCC2)c1=N	788668	FVSFPWFEDYJAHG-UHFFFAOYSA-N	411.462	0.946	5	40	HCBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCN1CCOCC1)S(C)(=O)=O	25767393	GHLODWVAHVYLGP-UHFFFAOYSA-N	414.484	0.508	5	40	HCBB	
COC(=O)[C@@H]1C[C@@H](O)[C@H](N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1	72309035	JXDLAJRCJWXXBP-NWANDNLSSA-N	413.452	0.214	5	40	HCBB	
NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	9562055	YETLPLKCGXVCJY-UHFFFAOYSA-N	405.816	0.677	5	40	HCBB	
CCOc1ccc(C(=O)N2CCN(CC(=O)NCCCOC)CC2)cc1[N+](=O)[O-]	39996398	MKYZYPOOSUVLJK-UHFFFAOYSA-N	408.455	0.904	5	40	HCBB	
NC(=O)c1cc([N+](=O)[O-])cn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c1=O	12792588	BXFHZROCSKAPAJ-UHFFFAOYSA-N	401.379	0.331	5	40	HCBB	
COC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O	408535238	VJOMINDALYPQNW-XGICHPGQSA-N	406.376	0.995	5	40	HCBB	
O=C(NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])o1	12163357	UGMCZXFCJCZINY-UHFFFAOYSA-N	423.451	0.855	5	40	HCBB	
CC[C@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	222525686	FJDKFMBSLZGCNA-MRXNPFEDSA-N	414.484	0.588	5	40	HCBB	
CC(=O)O[C@@H]1[C@@H](n2nnc3c([N+](=O)[O-])cccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	15634826	KDIBGRIOEGKAKP-SIXLDLHFSA-N	422.350	0.663	5	40	HCBB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)cc1	9883905	URYGYMXTDNSTSG-UHFFFAOYSA-N	407.404	0.758	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	169683548	ZCAJZEBWTXTYLJ-NXEZDXNNSA-N	416.342	0.860	5	40	HCBB	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CCS(=O)(=O)CC2)CC1	89821222	ZACYUDSLQSZEHZ-UHFFFAOYSA-N	417.509	0.726	5	40	HCBB	
Cc1n[nH]c(-n2ccc3nc4ccn(CCCN5CCOCC5)c(=O)c4cc3c2=O)n1	40372885	DLMAFLDTLGNQDH-UHFFFAOYSA-N	421.461	0.849	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	20801117	QNVNDDRJGAMRFG-HUUCEWRRSA-N	403.395	0.075	5	40	HCBB	
COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O	408671075	SLUZFWLMDOMLJB-NSHDSACASA-N	418.362	1.435	5	40	HCBB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1	10326848	ZNYJTLKTSMEABE-UHFFFAOYSA-N	410.383	0.679	5	40	HCBB	
NS(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1	8882736	GGQHCBIQRSUQRB-UHFFFAOYSA-N	403.376	0.591	5	40	HCBB	
O=C1C[C@H](C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(N3CCOCC3)[nH]c2=O)N1	19961074	NNNIQINAYFXLTB-JTQLQIEISA-N	414.378	0.579	5	40	HCBB	
CSc1ccc(S(=O)(=O)CC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	8741808	ZQLZYLIZSOFFSA-VIFPVBQESA-N	408.479	0.394	5	40	HCBB	
Cn1c(=O)c2nc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n(C)c2n(C)c1=O	10166214	IRYQFGOWWMZDBU-UHFFFAOYSA-N	422.398	0.749	5	40	HCBB	
Cc1nn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c(C)c1[N+](=O)[O-]	29167997	MJFIMJVUIYABKS-BETUJISGSA-N	416.504	0.337	5	40	HCBB	
O=C1CN(S(=O)(=O)c2cccc(NC(=O)Cc3ccccc3[N+](=O)[O-])c2)CCN1	32915618	UGAPIPNYWILUAK-UHFFFAOYSA-N	418.431	0.897	5	40	HCBB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1	40072482	SBYBDHYKKMHEDA-KBPBESRZSA-N	412.468	0.707	5	40	HCBB	
CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	10386081	KNXHCKCNCGWSAZ-LBPRGKRZSA-N	418.410	0.593	5	40	HCBB	
O=[N+]([O-])c1ccc(OCCNS(=O)(=O)c2cnc3nc(O)nc(O)c3c2)cc1	531211982	LJXVBDFQSHRCFH-UHFFFAOYSA-N	407.364	0.702	5	40	HCBB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1	40072481	SBYBDHYKKMHEDA-OKILXGFUSA-N	412.468	0.707	5	40	HCBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCN(C)CC1)S(C)(=O)=O	113936737	DSVYMODMOFLPBN-UHFFFAOYSA-N	400.457	0.580	5	40	HCBB	
O=[N+]([O-])c1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	1675026	ZUAMKVQUXAGASE-UHFFFAOYSA-N	416.393	0.717	5	40	HCBB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	8666184	WFDXICGVMGDWHI-LLVKDONJSA-N	419.481	0.128	5	40	HCBB	
Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2nc(N)nc(N(C)C)n2)n1C	12427686	JLBOIAONPGCJJL-UHFFFAOYSA-N	405.448	0.402	5	40	HCBB	
O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)CCN1	40089789	WFPYQJCTHGJUBC-UHFFFAOYSA-N	404.404	0.968	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	20801109	MHBQPFRVTBVDPK-CVEARBPZSA-N	403.439	0.939	5	40	HCBB	
O=[N+]([O-])c1ccc(N[C@@H]2CCS(=O)(=O)C2)c(S(=O)(=O)N2CCOCC2)c1	8779926	DTPHQYAKKLMPAS-LLVKDONJSA-N	405.454	0.215	5	40	HCBB	
O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@H]1CS(=O)(=O)C[C@@H]1O	13628978	SIPXLIRJHGNHCF-HOTGVXAUSA-N	403.412	0.599	5	40	HCBB	
CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1	9348722	QENNDIHQKKQBCK-HZMBPMFUSA-N	416.390	0.651	5	40	HCBB	
CCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21	2696000	FNCAZDCMSNYTEZ-UHFFFAOYSA-N	410.478	0.601	5	40	HCBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cc1	57990997	WEXBJEHBHRIWLT-UHFFFAOYSA-N	412.449	0.685	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	169685357	PHMDTYPSXBJNRO-XTDOFWJNSA-N	416.342	0.860	5	40	HCBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCCN1CCOCC1	25480845	WXLHEVLZFWTDCW-UHFFFAOYSA-N	400.457	0.360	5	40	HCBB	
Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(=O)n(C)c(=O)n(C)c2n1	11758057	OZUKOPUDSGQLHJ-UHFFFAOYSA-N	416.419	0.975	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	100216059	PHMDTYPSXBJNRO-HRLGVUPISA-N	416.342	0.860	5	40	HCBB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1	16738325	FAPOBADNEBECLH-UHFFFAOYSA-N	420.513	0.707	5	40	HCBB	
O=C(O)c1cnc([C@@H]2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)[nH]c1=O	224969372	WIIYMOOHCSOBNQ-SNVBAGLBSA-N	408.392	0.945	5	40	HCBB	
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NC[C@@H](O)COCc2ccc3c(c2)OCO3)cc1	12532899	ILMGQURWHQRXMW-UWVAXJGDSA-N	420.418	0.885	5	40	HCBB	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9050831	AYEQULLKRCYSEV-GFCCVEGCSA-N	407.404	0.369	5	40	HCBB	
O=C(COc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1)N1CCOCC1	98031142	JAFZQBDWPUORQO-UTCJRWHESA-N	402.363	0.792	5	40	HCBB	
CS(=O)(=O)c1ccc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	8741811	BOYSIXNBGPFVMW-SECBINFHSA-N	408.479	0.394	5	40	HCBB	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cccs2)n1	12446642	OGCZWBCHOUAURF-UHFFFAOYSA-N	405.396	0.752	5	40	HCBB	
Cc1nnc(C)n1-n1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O	38829304	JKKCHYPAVZWFDK-UHFFFAOYSA-N	421.461	0.563	5	40	HCBB	
CCN(CC)C(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1	9219446	FWJSCFDCQUKDNG-UHFFFAOYSA-N	416.456	0.351	5	40	HCBB	
COCc1n[nH]c(-n2ccc3nc4ccn(CCCN(C)C)c(=O)c4cc3c2=O)n1	40398985	STCMFIJDGQPRCM-UHFFFAOYSA-N	409.450	0.917	5	40	HCBB	
O=[N+]([O-])c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(Sc2ccccc2)c1	4185181	LWUWLBFOJMOOIA-TZNCUMHOSA-N	408.432	0.958	5	40	HCBB	
CN(C)C(=O)[C@H]1CCCN1c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	12516382	BKAYDBBLIQXVAL-OAHLLOKOSA-N	412.468	0.673	5	40	HCBB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	20635754	CIYOGOGJCFSCFY-JTQLQIEISA-N	413.394	0.868	5	40	HCBB	
CC1CCN(S(=O)(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1	24832734	XLMYYAQEYNGIPJ-UHFFFAOYSA-N	420.513	0.977	5	40	HCBB	
CC(C)NC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C	8824994	GFABDPUWADEYSK-UHFFFAOYSA-N	423.411	0.661	5	40	HCBB	
CS(=O)(=O)c1ccc(N2CCN([C@H]3CC(=O)N(C4CC4)C3=O)CC2)c([N+](=O)[O-])c1	102616407	WOCKCZJHGURPAE-INIZCTEOSA-N	422.463	0.410	5	40	HCBB	
O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1ccccc1[N+](=O)[O-]	13725948	SKTXBZXUMOEMTN-UHFFFAOYSA-N	419.463	0.872	5	40	HCBB	
COc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	12930116	PSRFPVYMDLTPBC-AWEZNQCLSA-N	413.452	0.314	5	40	HCBB	
O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1	13778494	LQQDOOCIAKRJMF-SMDDNHRTSA-N	423.403	0.473	5	40	HCBB	
O=[N+]([O-])c1ccc(CN(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575421375	PLDUSFJWGLXMKN-DZGCQCFKSA-N	403.482	0.276	5	40	HCBB	
CNS(=O)(=O)c1ccc(NCCc2ccc(S(N)(=O)=O)s2)c([N+](=O)[O-])c1	32927092	YIJVJMNFEVNOSZ-UHFFFAOYSA-N	420.494	0.866	5	40	HCBB	
CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	15721367	KYQFCNHKOQIMCL-MKBNYLNASA-N	419.438	0.554	5	40	HCBB	
CC(C)OC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1	10129090	KGEDZAMPVRMRPI-ZDUSSCGKSA-N	408.436	0.752	5	40	HCBB	
CS(=O)(=O)N(CCCC(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1	222365194	XOJBXDQFBZCFOO-UHFFFAOYSA-N	414.484	0.589	5	40	HCBB	
COC(=O)[C@@H]1C[C@H](O)[C@H](N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1	106922639	JXDLAJRCJWXXBP-CFVMTHIKSA-N	413.452	0.214	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	3874904	DYCJFJRCWPVDHY-ZCTGUTNYSA-N	419.419	0.638	5	40	HCBB	
O=C(NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1ccc([N+](=O)[O-])o1	12164611	DISSTHFJVMMBOK-UHFFFAOYSA-N	424.439	0.250	5	40	HCBB	
CC[C@@H](C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1	12526764	UQCSSZAXFHJQAP-CYBMUJFWSA-N	413.500	0.540	5	40	HCBB	
O=C(NCCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccco1	97958249	NTPKTVQIQPMTQB-UHFFFAOYSA-N	415.450	0.738	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	59501744	ZNZFAYSDTTWKFR-GPINWOSQSA-N	416.342	0.860	5	40	HCBB	
CN1CCN(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)CC1	40083157	IRPKAVPWLXVGGE-UHFFFAOYSA-N	420.495	0.757	5	40	HCBB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1nnc2c([N+](=O)[O-])cccc21	107564298	KDIBGRIOEGKAKP-IWCQGFGOSA-N	422.350	0.663	5	40	HCBB	
CCCn1c(N)c(N(CCOC)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(=O)[nH]c1=O	9544940	CTKSGUDLXZOQMS-UHFFFAOYSA-N	421.410	0.739	5	40	HCBB	
CC(C)NC(=O)CN1CCN(C(=O)COc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1	9634766	VFBZWZBECOJJJT-UHFFFAOYSA-N	408.411	0.341	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	20801102	MHBQPFRVTBVDPK-HZPDHXFCSA-N	403.439	0.939	5	40	HCBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCN1CCOCC1)S(C)(=O)=O	25778592	FYFCFLFOKFSHEO-UHFFFAOYSA-N	400.457	0.118	5	40	HCBB	
O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NC[C@@H](O)COCc2ccc3c(c2)OCO3)cc1	12532898	ILMGQURWHQRXMW-HLIPFELVSA-N	420.418	0.885	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	169685356	PHMDTYPSXBJNRO-ZTENYAIWSA-N	416.342	0.860	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	9356235	ZCAJZEBWTXTYLJ-NRTGNBEESA-N	416.342	0.860	5	40	HCBB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)c1cccc([N+](=O)[O-])c1	1509256	JJQYCWHNDMJXRP-UHFFFAOYSA-N	408.168	0.977	5	40	HCBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCn1ccnc1)S(C)(=O)=O	408609703	PZKVJWBRGTZSGM-UHFFFAOYSA-N	411.440	0.772	5	40	HCBB	
Cc1nn(CC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1[N+](=O)[O-]	9120670	FEMPSKYNBXBYRF-UHFFFAOYSA-N	411.396	0.237	5	40	HCBB	
O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	24834368	JUSFTSSVRGWQJR-UHFFFAOYSA-N	410.383	0.569	5	40	HCBB	
O=C1NCCN1CCN1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1	58307483	LYONRASWDBQLLH-UHFFFAOYSA-N	416.482	0.978	5	40	HCBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	15722289	ODADHBYAFURJLG-FZMZJTMJSA-N	406.395	0.894	5	40	HCBB	
C[C@@H]1C[C@@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	12916408	MNWNBJRPCPBBQQ-OLZOCXBDSA-N	410.452	0.200	5	40	HCBB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	20635737	REAYXCQRRHUBHI-LBPRGKRZSA-N	413.394	0.868	5	40	HCBB	
COC(=O)c1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1	9612704	ZEYGNNFEZGOFOB-LBPRGKRZSA-N	414.392	0.184	5	40	HCBB	
O=C1[C@H](Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CCCN1CCO	97095903	WCURPGRPQWWXAF-OAHLLOKOSA-N	412.468	0.775	5	40	HCBB	
CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1	1136238304	IQVYKFLEIPPKFL-ZDUSSCGKSA-N	418.497	0.515	5	40	HCBB	
O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1N1CCOCC1	23380651	ZGLWBDPNHVZRTG-UHFFFAOYSA-N	400.457	0.042	5	40	HCBB	
O=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(C(=O)CN2CCOCC2)CC1	32900573	ZKTXJQOBCUFXCI-UHFFFAOYSA-N	405.455	0.400	5	40	HCBB	
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	12429184	ZSVMHOKVGXRPRC-UHFFFAOYSA-N	417.357	0.450	5	40	HCBB	
C[C@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	220414193	UHBQZKHDKFXOSG-CYBMUJFWSA-N	400.457	0.198	5	40	HCBB	
CCOC(=O)c1cc(C(=O)NCCc2nc(N)nc(N(C)C)n2)cc([N+](=O)[O-])c1	40072503	CKWLCYMUROKXAI-UHFFFAOYSA-N	403.399	0.577	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	3874905	DYCJFJRCWPVDHY-XZBIERFOSA-N	419.419	0.638	5	40	HCBB	
Cc1c(N(CC(=O)NCCCN2CCOCC2)S(C)(=O)=O)cccc1[N+](=O)[O-]	220031964	AZAVCAJFDZJXMH-UHFFFAOYSA-N	414.484	0.508	5	40	HCBB	
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	40115378	FNWDWCFAQWXTOJ-CHWSQXEVSA-N	418.269	0.947	5	40	HCBB	
CC(=O)O[C@@H]1CO[C@H](n2nnc3c([N+](=O)[O-])cccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4425870	KDIBGRIOEGKAKP-DZUCGIPZSA-N	422.350	0.663	5	40	HCBB	
O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccccc1[N+](=O)[O-]	10041270	DZYHJVZHQVSFIQ-UHFFFAOYSA-N	407.404	0.733	5	40	HCBB	
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O	40050083	HABIKIHXBGPFCS-UHFFFAOYSA-N	418.406	0.921	5	40	HCBB	
O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(c2ncccn2)CC1	30004149	MMXHMYMKGXPIAB-UHFFFAOYSA-N	406.468	0.875	5	40	HCBB	
CC1=C(C(=O)NCC(C)C)N2C(=O)[C@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@@H]2SC1	2785521	XCMJVMGDLJZARJ-SJCJKPOMSA-N	422.467	0.388	5	40	HCBB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	9205152	HRPXVBAMIPGGJE-UHFFFAOYSA-N	416.390	0.883	5	40	HCBB	
COc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(N)=O)CC2)cc1[N+](=O)[O-]	12927793	JRAGHZJJGJVDAL-UHFFFAOYSA-N	421.435	0.608	5	40	HCBB	
COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(CC(=O)NCC(C)C)CC1	27552278	MNVQSGDQVQEOKS-UHFFFAOYSA-N	407.471	0.932	5	40	HCBB	
Cn1c2c(c(=O)[nH]c1=O)[C@@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(=O)N2	100229812	INXIGLRRBPJKMO-AWEZNQCLSA-N	413.268	0.122	5	40	HCBB	
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCN1CCOCC1)S(C)(=O)=O	220391822	SLAMYBBXSSOBOC-AWEZNQCLSA-N	414.484	0.506	5	40	HCBB	
O=C(NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1)c1ccc(F)cc1	12429029	KVRNUWGMPITIRQ-UHFFFAOYSA-N	403.330	0.522	5	40	HCBB	
CN1CC[C@H]2N(CC1)c1ccc([N+](=O)[O-])cc1CC21C(=O)N(C)C(=O)N(C)C1=O	524732148	ZHMCJBXKNYESJS-OAHLLOKOSA-N	401.423	0.698	5	40	HCBB	biogenic
CS(=O)(=O)c1ccc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	8741812	BOYSIXNBGPFVMW-VIFPVBQESA-N	408.479	0.394	5	40	HCBB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O	11565751	OFNYCRLNCOXZRA-GFCCVEGCSA-N	419.346	0.214	5	40	HCBB	
C[C@@H]1CN(S(=O)(=O)CCNc2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C[C@@H](C)O1	58004357	SOPMWZQQVLEGNJ-VXGBXAGGSA-N	421.497	0.849	5	40	HCBB	
COCCN(CCOC)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]	34868090	NERUXRGPWKHETP-UHFFFAOYSA-N	416.500	0.630	5	40	HCBB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O	9424895	OPNMHUJJLXRZIS-UHFFFAOYSA-N	400.395	0.227	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	10385883	BQJMKLHXUOCQGL-CABCVRRESA-N	403.395	0.075	5	40	HCBB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	4591333	HHZWLGXNPJORPQ-UHFFFAOYSA-N	409.402	0.947	5	40	HCBB	
CC1=C(C(=O)NCC(C)C)N2C(=O)[C@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@H]2SC1	2785522	XCMJVMGDLJZARJ-YVEFUNNKSA-N	422.467	0.388	5	40	HCBB	
CC(C)NS(=O)(=O)c1ccc(N2CCC(NS(C)(=O)=O)CC2)c([N+](=O)[O-])c1	10044548	UTRWMUBRFMQTOF-UHFFFAOYSA-N	420.513	0.800	5	40	HCBB	
O=[N+]([O-])c1ccc(CN(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575421377	PLDUSFJWGLXMKN-UKRRQHHQSA-N	403.482	0.276	5	40	HCBB	
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)CC1	9424565	SAIFPXDJXFTSIG-UHFFFAOYSA-N	413.438	0.142	5	40	HCBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N[C@@H]1CCS(=O)(=O)C1	9672741	MGBZUXUZEKQWDJ-LLVKDONJSA-N	405.454	0.215	5	40	HCBB	
CCCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	12995091	FKUULIREHNTICS-UHFFFAOYSA-N	405.455	0.385	5	40	HCBB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1	2636630	QBAGDRBDMSOBHW-UHFFFAOYSA-N	423.403	0.878	5	40	HCBB	
O=c1c2cc3c(=O)n(-c4ncn[nH]4)ccc3nc2ccn1CCCN1CCOCC1	40372882	GKMKYXSYODVMMG-UHFFFAOYSA-N	407.434	0.541	5	40	HCBB	
O=C(COc1cccc([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	40073914	WEKYKLYGYHDBHN-CYBMUJFWSA-N	411.436	0.079	5	40	HCBB	
Cc1cc(=O)c(C(=O)NCCCN(C)S(C)(=O)=O)nn1-c1ccccc1[N+](=O)[O-]	40090824	XHKXCNQXLACKBW-UHFFFAOYSA-N	423.451	0.460	5	40	HCBB	
COc1ccc(C(c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)cc1[N+](=O)[O-]	16363262	JWMVPQCNZUFOBX-UHFFFAOYSA-N	415.362	0.978	5	40	HCBB	
COc1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC	9511186	IATRFAIQUKAYCV-VIFPVBQESA-N	402.381	0.072	5	40	HCBB	
O=C(CCNc1ncccn1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	40143478	ZCNOOBUHYCYGAJ-UHFFFAOYSA-N	420.451	0.720	5	40	HCBB	
O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2N2CCOC2=O)CC1)N1CCOCC1	78903603	AYROUZZUQKOJPU-UHFFFAOYSA-N	419.438	0.532	5	40	HCBB	
COCCN(CCOC)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	21633658	UJIZGELZIMUFFB-UHFFFAOYSA-N	404.445	0.166	5	40	HCBB	
O=C(NCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5217597	CPWIQPXKWGSOGA-KPWCQOOUSA-N	419.350	0.787	5	40	HCBB	
Cn1c2c(c(=O)[nH]c1=O)[C@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(=O)N2	100229810	INXIGLRRBPJKMO-CQSZACIVSA-N	413.268	0.122	5	40	HCBB	
O=C(CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1ccc([N+](=O)[O-])cc1	101375912	KJKWGOMNOILSNB-UWVGGRQHSA-N	410.389	0.949	5	40	HCBB	
Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	230402103	BJWXZOBLBMGQCJ-MGPQQGTHSA-N	416.394	0.579	5	40	HCBB	
O=[N+]([O-])c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12	4783151	CWBVVPNADQZLQY-UHFFFAOYSA-N	413.363	0.488	5	40	HCBB	
CCNc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1[N+](=O)[O-]	9581101	CAURWPSDDQBVJM-UHFFFAOYSA-N	405.367	0.046	5	40	HCBB	
Cn1ncc([N+](=O)[O-])c1C(=O)N(C(=O)c1c([N+](=O)[O-])cnn1C)c1ncccn1	2788240	BADARJJQJBTKGW-UHFFFAOYSA-N	401.299	0.247	5	40	HCBB	
Cc1n[nH]c(=O)c(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C	32911686	PJKBZHXISXEGDT-UHFFFAOYSA-N	421.435	0.442	5	40	HCBB	
C[C@@H]1CN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@@H](C)O1	12885279	RJQCUEFWZXTEQR-GHMZBOCLSA-N	411.436	0.965	5	40	HCBB	
COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)c1=N	100870186	CZTYFEYZLZFRCJ-CQSZACIVSA-N	411.462	0.992	5	40	HCBB	
COc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	24464228	GCAOKPYXXRSRJZ-UHFFFAOYSA-N	415.449	0.860	5	40	HCBB	
O=C(Cc1ccccc1F)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	15082090	BXJLBBWOFKJDNF-UHFFFAOYSA-N	417.357	0.450	5	40	HCBB	
Cc1nn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c(C)c1[N+](=O)[O-]	29168004	MJFIMJVUIYABKS-STQMWFEESA-N	416.504	0.337	5	40	HCBB	
CC(C)Cn1c(N)c(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(=O)n(C)c1=O	22428312	FLWSSOZTZHGAHB-UHFFFAOYSA-N	418.406	0.662	5	40	HCBB	
COCCn1c(=N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3cc(C)ccc3nc21	100627927	ZUGXZWUMWPFEOE-CQSZACIVSA-N	411.462	0.992	5	40	HCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	14162949	OFQDKKHJBXHSNR-HOTGVXAUSA-N	403.439	0.939	5	40	HCBB	
O=C(NCCN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104157159	CPWIQPXKWGSOGA-XUXIUFHCSA-N	419.350	0.787	5	40	HCBB	
COc1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC	3360074	IATRFAIQUKAYCV-SECBINFHSA-N	402.381	0.072	5	40	HCBB	
CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCCN(C)C)cc2[N+](=O)[O-])CC1	8825208	ZONPSEWVWRCCKM-UHFFFAOYSA-N	413.500	0.493	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(CC)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	14162946	OFQDKKHJBXHSNR-CVEARBPZSA-N	403.439	0.939	5	40	HCBB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)o1	32924877	NMKYWLJLLIABFV-UHFFFAOYSA-N	408.392	0.433	5	40	HCBB	
CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=N	2695096	YCDUZYPXVAZSKP-UHFFFAOYSA-N	410.478	0.601	5	40	HCBB	
O=[N+]([O-])c1ccc(N[C@H]2CCS(=O)(=O)C2)c(S(=O)(=O)N2CCOCC2)c1	8779927	DTPHQYAKKLMPAS-NSHDSACASA-N	405.454	0.215	5	40	HCBB	
O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(F)cc1[N+](=O)[O-]	9582774	RRZXUSINZYBTAL-UHFFFAOYSA-N	416.321	0.919	5	40	HCBB	
O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCN([C@H]2CCS(=O)(=O)C2)CC1	31708424	SMMRATBUAXUKMI-ZDUSSCGKSA-N	417.871	0.958	5	40	HCBB	
COCCn1c(=N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3cccc(C)c3nc21	100627924	BQUAFNGNHUVOHY-CQSZACIVSA-N	411.462	0.992	5	40	HCBB	
O=C(O)c1cnc([C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)[nH]c1=O	224969477	BAKOUEKKBXSERE-SNVBAGLBSA-N	408.392	0.945	5	40	HCBB	
Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	230402097	BJWXZOBLBMGQCJ-MCIONIFRSA-N	416.394	0.579	5	40	HCBB	
O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@@H]1CS(=O)(=O)C[C@H]1O	13628981	SIPXLIRJHGNHCF-HZPDHXFCSA-N	403.412	0.599	5	40	HCBB	
O=C(NCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	17021790	CPWIQPXKWGSOGA-CRWXNKLISA-N	419.350	0.787	5	40	HCBB	
Nc1nc(SCC(=O)O)[nH]c(=O)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	31772401	NOANZWJPDCKCQO-UHFFFAOYSA-N	401.382	0.238	5	40	HCBB	
CCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21	788866	QJUAJSGVBXQYRW-UHFFFAOYSA-N	424.505	0.909	5	40	HCBB	
COCCn1c(=N)c(C(=O)NCCN2CCCCC2)cc2c(=O)n3ccccc3nc21	2401903	JXUKAUWGKNVOKL-UHFFFAOYSA-N	424.505	0.991	5	40	HCBB	
O=[N+]([O-])c1ccc(CN(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1	575421376	PLDUSFJWGLXMKN-HIFRSBDPSA-N	403.482	0.276	5	40	HCBB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])c[nH]c3=O)CC2)cc1	14237330	XWNDWIQZTHQOAT-UHFFFAOYSA-N	406.420	0.738	5	40	HCBB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	12870356	ZZBKKFKLIWCGPW-GFCCVEGCSA-N	419.481	0.217	5	40	HCBB	
COC(=O)[C@H]1C[C@H](N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[C@H](O)C1	72309033	JXDLAJRCJWXXBP-AEGPPILISA-N	413.452	0.214	5	40	HCBB	
CNS(=O)(=O)c1ccc(NCCNS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1	24841649	MKRZPEFAIKAKHS-UHFFFAOYSA-N	414.465	0.893	5	40	HCBB	
CN(C)CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc([N+](=O)[O-])cc1	9424409	ANAAHATVUWOPHY-UHFFFAOYSA-N	415.454	0.754	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	253579374	ZNZFAYSDTTWKFR-QZNHQWIBSA-N	416.342	0.860	5	40	HCBB	
CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	9352401	KGFPIWRAOAEGCV-GFCCVEGCSA-N	402.450	0.876	5	40	HCBB	
CN1CCN(CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1	13671982	RPNASBDYEUGKJT-UHFFFAOYSA-N	413.500	0.115	5	40	HCBB	
Cc1[nH]c(=NC[C@@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)ccc1[N+](=O)[O-]	583615397	LVMWIBWBWAMROA-OAHLLOKOSA-N	413.482	0.979	5	40	HCBB	
Cn1c(=O)c2c(nc(Br)n2CC(=O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O	1562934	KPRBDGIRCKUIED-UHFFFAOYSA-N	422.195	0.987	5	40	HCBB	
CCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cc(C)ccc3nc21	16742598	JRTYWNWFGHFCGJ-UHFFFAOYSA-N	410.478	0.519	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	9356234	ZCAJZEBWTXTYLJ-GPINWOSQSA-N	416.342	0.860	5	40	HCBB	
O=c1c2ccc3c(=O)n(CCCCO)c(=O)c4ccc(c(=O)n1CCCCO)c2c34	4905901	XZBVMYTVRGGDKI-UHFFFAOYSA-N	410.426	0.611	5	40	HCBB	
Cc1[nH]c(=NC[C@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)ccc1[N+](=O)[O-]	583615396	LVMWIBWBWAMROA-HNNXBMFYSA-N	413.482	0.979	5	40	HCBB	
Cn1c(=O)c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n(C)c2n(C)c1=O	10166201	NUAOGEZNXNRDCI-UHFFFAOYSA-N	404.408	0.610	5	40	HCBB	
CC(=O)N1CCN(c2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2[N+](=O)[O-])CC1	40150095	HVQGOGVZLWFXJU-HNNXBMFYSA-N	403.439	0.662	5	40	HCBB	
NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1	84350866	JTXFAOCGGVFLET-UHFFFAOYSA-N	411.484	0.377	5	40	HCBB	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	13818312	DYCJFJRCWPVDHY-MBMVNNNZSA-N	419.419	0.638	5	40	HCBB	biogenic,in-vitro
C[C@H]1CN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@H](C)O1	12885296	RJQCUEFWZXTEQR-QWRGUYRKSA-N	411.436	0.965	5	40	HCBB	
O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NC[C@H](O)COCc2ccc3c(c2)OCO3)cc1	7238870	ILMGQURWHQRXMW-QKLQHJQFSA-N	420.418	0.885	5	40	HCBB	
CN(C)CCCn1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O	38829055	GNTLFOBNYQSWGS-UHFFFAOYSA-N	411.506	0.995	5	40	HCBB	
O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1	10041820	GRJOGMNGHSPZRC-UHFFFAOYSA-N	407.404	0.733	5	40	HCBB	
CN(C)CCNC(=S)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	3318257	FTWKFAFEZKPNOM-UHFFFAOYSA-N	401.514	0.337	5	40	HCBB	
Nc1c(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cc(F)cc1[N+](=O)[O-]	40152811	GCLJLBSMLYNRGV-UHFFFAOYSA-N	409.399	0.858	5	40	HCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	13640062	BQJMKLHXUOCQGL-HUUCEWRRSA-N	403.395	0.075	5	40	HCBB	
NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	3391426	WCGVNOHRDGETKJ-UHFFFAOYSA-N	406.376	0.667	5	40	HCBB	
Cn1c(=O)c2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n(C)c2n(C)c1=O	10166205	CEPWYMDXSYQXNC-UHFFFAOYSA-N	404.408	0.610	5	40	HCBB	
O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@@H]1CS(=O)(=O)C[C@@H]1O	13628984	SIPXLIRJHGNHCF-CVEARBPZSA-N	403.412	0.599	5	40	HCBB	
COC(=O)c1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1	9612703	ZEYGNNFEZGOFOB-GFCCVEGCSA-N	414.392	0.184	5	40	HCBB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	20674128	FEVKVSDPDMNTMF-LBPRGKRZSA-N	413.394	0.868	5	40	HCBB	
CNS(=O)(=O)c1ccc(N2CCCN(CC(=O)NC(C)C)CC2)c([N+](=O)[O-])c1	36734431	VSTSVAVIXSQEBO-UHFFFAOYSA-N	413.500	0.540	5	40	HCBB	
O=[N+]([O-])c1ccc(NCCN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1	12558131	QDKQVKLCOOGMRC-UHFFFAOYSA-N	400.457	0.360	5	40	HCBB	
CN(C)C(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	12516380	BKAYDBBLIQXVAL-HNNXBMFYSA-N	412.468	0.673	5	40	HCBB	
Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-]	8687718	WXUHDBCJFSDGOO-UHFFFAOYSA-N	402.363	0.911	5	40	HCBB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1	12577348	UCFNRLZXQCINRG-UHFFFAOYSA-N	424.464	0.812	5	40	HCBB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	8666185	WFDXICGVMGDWHI-NSHDSACASA-N	419.481	0.128	5	40	HCBB	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC[C@@H]1CNS(C)(=O)=O	40122998	WIJNGTSWDKBCFP-GFCCVEGCSA-N	407.470	0.696	5	40	HCBB	
COCCOC(=O)C1=C(C)Nc2cc(=O)[nH]c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	8830403	LQROUDKPZYHFFY-INIZCTEOSA-N	402.363	0.923	5	40	HCBB	
CC[C@H](C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1	12526765	UQCSSZAXFHJQAP-ZDUSSCGKSA-N	413.500	0.540	5	40	HCBB	
C[C@H]1CN(S(=O)(=O)CCNc2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C[C@H](C)O1	58004355	SOPMWZQQVLEGNJ-RYUDHWBXSA-N	421.497	0.849	5	40	HCBB	
CC1=C(C(=O)NCC(C)C)N2C(=O)[C@@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@H]2SC1	2785524	XCMJVMGDLJZARJ-SJKOYZFVSA-N	422.467	0.388	5	40	HCBB	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12	14607385	CNSZZICXLVURIG-SNVBAGLBSA-N	407.408	0.553	5	40	HCBB	
O=C1C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	20800126	NQLQBSRDLCQHGA-LBPRGKRZSA-N	414.378	0.579	5	40	HCBB	
CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCN2CCOCC2)c1=N	788707	VSEVDHJLFURWHH-UHFFFAOYSA-N	410.478	0.519	5	40	HCBB	
O=C(C1CC1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	12527103	CITCGJNLKSDOEJ-UHFFFAOYSA-N	424.479	0.674	5	40	HCBB	
CCNc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-]	13144442	BBQSMTMPNVJDLE-UHFFFAOYSA-N	410.408	0.995	5	40	HCBB	
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCCO	102068883	UEBDWTSKSDWELU-UHFFFAOYSA-N	404.430	0.836	5	40	HCBB	
C[C@H]1C[C@@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	12916413	MNWNBJRPCPBBQQ-STQMWFEESA-N	410.452	0.200	5	40	HCBB	
O=c1n(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2ccccn12	24527551	ZOALUUVLURDAFM-UHFFFAOYSA-N	418.435	0.368	5	40	HCBB	
O=C(CNC(=O)c1cccs1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	2749123	STURDXXSYDGEOK-UHFFFAOYSA-N	405.388	0.928	5	40	HCBB	
O=C1[C@@H](Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CCCN1CCO	97095904	WCURPGRPQWWXAF-HNNXBMFYSA-N	412.468	0.775	5	40	HCBB	
COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-]	3291515	DHWHNJXZMCDKKE-UHFFFAOYSA-N	416.390	0.911	5	40	HCBB	
CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]32)C1=O	55231973	LKOYTYUHBYDIHR-BEFAXECRSA-N	401.423	0.746	5	40	HCBB	
Cn1c(=O)c2nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n(C)c2n(C)c1=O	10166211	ZZKOOHYIRIQEPJ-UHFFFAOYSA-N	404.408	0.610	5	40	HCBB	
Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1	230402107	BJWXZOBLBMGQCJ-MJBXVCDLSA-N	416.394	0.579	5	40	HCBB	
COC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCN2CCOCC2)c1=N	788689	IQIZZZGHKIIXBZ-UHFFFAOYSA-N	411.462	0.946	5	40	HCBB	
CN1CCN(S(=O)(=O)c2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)CC1	12594246	YVXSUPVWJWQPBQ-UHFFFAOYSA-N	411.484	0.233	5	40	HCBB	
CCn1ncc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)c1C(=O)N1CCOCC1	2804779	QJNWZGDJOALEOK-UHFFFAOYSA-N	405.415	0.817	5	40	HCBB	
COc1cccc(C(=O)NCCNC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)c1	12371536	VBCOHSNINPZMJB-UHFFFAOYSA-N	415.366	0.391	5	40	HCBB	
O=C(NCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104157156	CPWIQPXKWGSOGA-XDQVBPFNSA-N	419.350	0.787	5	40	HCBB	
C[C@@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	220414289	DQFSNIXTVOOMQG-AWEZNQCLSA-N	414.484	0.588	5	40	HCBB	
CNS(=O)(=O)c1ccc(NCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1	12522753	YIVRLLGAFBVUAQ-UHFFFAOYSA-N	400.438	0.762	5	40	HCBB	
CC1CCN(S(=O)(=O)c2ccc(N3CCN[C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1	57418841	DZWCDTWJJPQPBZ-AWEZNQCLSA-N	411.484	0.279	5	40	HCBB	
Cn1cnc([N+](=O)[O-])c1N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1	9610029	GLBQVPDROGWFAZ-UHFFFAOYSA-N	410.412	0.967	5	40	HCBB	
O=C(COc1ccc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)N1CCOCC1	30840510	BJZZSLXXTIXVHM-UTCJRWHESA-N	402.363	0.379	5	40	HCBB	
CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C1=O	32789101	GPXCNUVXLQMBIZ-SNVBAGLBSA-N	402.360	0.028	5	40	HCBB	
Cc1c(S(=O)(=O)N2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cnn1C	36007142	UERVBUKQYTVDGV-UHFFFAOYSA-N	422.467	0.582	5	40	HCBB	
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CCO)c3nc12	100871224	SCMRMIZLVNWBEC-UHFFFAOYSA-N	404.430	0.754	5	40	HCBB	
O=C(COc1cccc([N+](=O)[O-])c1)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	40073915	WEKYKLYGYHDBHN-ZDUSSCGKSA-N	411.436	0.079	5	40	HCBB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	253579373	ZNZFAYSDTTWKFR-GJRWTSMGSA-N	416.342	0.860	5	40	HCBB	
CC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	9009895	KXVQUWMBYVDCRO-OAHLLOKOSA-N	415.406	0.225	5	40	HCBB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)o1	32924874	HETYDVZLHWTBJV-UHFFFAOYSA-N	408.392	0.433	5	40	HCBB	
O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1	13778491	LQQDOOCIAKRJMF-BXUZGUMPSA-N	423.403	0.473	5	40	HCBB