smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1ccc(S(=O)(=O)NCC(=O)O)cc1[N+](=O)[O-]	3887516	LASYLEFFLDNCRV-UHFFFAOYSA-N	275.242	-0.460	5	40	CBBB	
CNS(=O)(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1	3888850	MJDHHWKMNZWWID-UHFFFAOYSA-N	289.269	-0.001	5	40	CBBB	
NS(=O)(=O)c1ccc(NCCO)c([N+](=O)[O-])c1	4116632	LZNBSCBYGNCRQM-UHFFFAOYSA-N	261.259	-0.354	5	40	CBBB	
Cn1nc(Cc2ccccc2[N+](=O)[O-])c(=O)n(C)c1=O	39281179	NWZXMTZDFBULFH-UHFFFAOYSA-N	276.252	-0.022	5	40	CBBB	
O=[N+]([O-])c1n[nH]c(/C=C\c2nc([N+](=O)[O-])n[nH]2)n1	95116200	FGIZHSIAWRFFGF-UPHRSURJSA-N	252.150	-0.090	5	40	CBBB	
CCCNC(=O)NC(=O)Cn1cc([N+](=O)[O-])ccc1=O	5039003	KEECINHNGYYRJJ-UHFFFAOYSA-N	282.256	-0.008	5	40	CBBB	
Nc1nc(N[C@@H]2CCS(=O)(=O)C2)ncc1[N+](=O)[O-]	48545471	DOAXKXLBLUCIDY-RXMQYKEDSA-N	273.274	-0.434	5	40	CBBB	
COc1ccc(C(=O)NCC(N)=O)cc1[N+](=O)[O-]	4699343	OLFKNXLDOILOJD-UHFFFAOYSA-N	253.214	-0.182	5	40	CBBB	
C[C@H]1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C[C@@H](C)O1	17140199	NIXCFAQYNNYNPF-OCAPTIKFSA-N	269.261	-0.178	5	40	CBBB	
Cn1cnc([N+](=O)[O-])c1NCCNS(C)(=O)=O	30545843	SQRAWMUIOGMYEH-UHFFFAOYSA-N	263.279	-0.711	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	2517068	MLJYKRYCCUGBBV-CHWFTXMASA-N	271.225	-0.587	5	40	CBBB	
Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCC(C(N)=O)CC1	4754132	FNPKDXZACQJZRO-UHFFFAOYSA-N	295.299	-0.176	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c1	3897444	LZYBXOWFOCKWJE-DBIOUOCHSA-N	270.241	-0.554	5	40	CBBB	
C[N+](C)(C)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	4916387	HRFXSPJVCNUPQZ-LPEHRKFASA-N	294.335	-0.336	5	40	CBBB	in-vitro
Cn1cc([N+](=O)[O-])c(C(=O)Nn2cc([N+](=O)[O-])cn2)n1	8455214	APNJUVIPFFVDDF-UHFFFAOYSA-N	281.188	-0.183	5	40	CBBB	
COc1nc(N2CCOCC2)nc(N)c1[N+](=O)[O-]	4140248	OYGHTWPBAZORNV-UHFFFAOYSA-N	255.234	-0.188	5	40	CBBB	
O=[N+]([O-])c1cccc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc12	4963178	PXAQQSLSQBCJFG-USZNOCQGSA-N	295.251	-0.444	5	40	CBBB	
CS(=O)(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	5880690	PONRZCGYVXGRIU-ZJUUUORDSA-N	290.297	-0.462	5	40	CBBB	
C[C@H](Cn1nc([N+](=O)[O-])nc1[N+](=O)[O-])O[N+](=O)[O-]	97965971	FIDRJDRXCQOANW-GSVOUGTGSA-N	262.138	-0.309	5	40	CBBB	
COC(=O)CCC(C[C@H](O)C(=O)OC)([N+](=O)[O-])[N+](=O)[O-]	19319556	UJIAPSGLWBJOJA-LURJTMIESA-N	294.216	-0.887	5	40	CBBB	
C[C@@H](Cn1nc([N+](=O)[O-])nc1[N+](=O)[O-])O[N+](=O)[O-]	97965970	FIDRJDRXCQOANW-VKHMYHEASA-N	262.138	-0.309	5	40	CBBB	
Cc1nc(NCCO)nc(N2CCOCC2)c1[N+](=O)[O-]	36708791	YYVQSGXXJDJLFS-UHFFFAOYSA-N	283.288	-0.066	5	40	CBBB	
O=[N+]([O-])c1nonc1NCNc1nonc1[N+](=O)[O-]	3898321	ZDTGCIXCIBMFJX-UHFFFAOYSA-N	272.137	-0.250	5	40	CBBB	
COC(=O)CCC(C[C@@H](O)C(=O)OC)([N+](=O)[O-])[N+](=O)[O-]	19319978	UJIAPSGLWBJOJA-ZCFIWIBFSA-N	294.216	-0.887	5	40	CBBB	
Nc1nc(CCC(CCc2n[nH]c(N)n2)[N+](=O)[O-])n[nH]1	16136299	RXBLNLPMCPEOPI-UHFFFAOYSA-N	281.280	-0.702	5	40	CBBB	
O=C1Nc2ccccc2C12OCC(CO)([N+](=O)[O-])CO2	86858	HKLQOWOLXQCBRE-UHFFFAOYSA-N	280.236	-0.154	5	40	CBBB	
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)/C=C/C(=O)O	22116605	QMRSJQVUNCCUCI-ZJELKQJVSA-O	260.266	-0.280	5	40	CBBB	endogenous,in-man
CS(=O)(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	5880687	PONRZCGYVXGRIU-VHSXEESVSA-N	290.297	-0.462	5	40	CBBB	
CN1CCN(Nc2ncc([N+](=O)[O-])c(N)n2)CC1	70644117	OULKCWSFLLVJSQ-UHFFFAOYSA-N	253.266	-0.459	5	40	CBBB	
CC(C)Cn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	492363	BLWLRMDLVBFWRZ-UHFFFAOYSA-N	267.245	-0.013	5	40	CBBB	
C[C@H](O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1	35119259	FFYUJAUOXUZUCC-LURJTMIESA-N	276.270	-0.041	5	40	CBBB	
O=[N+]([O-])c1nn2c(c1[N+](=O)[O-])N[C@@]1(O)C[C@H]2[C@H]2CO[C@H]1O2	247712000	KGKXAZIRYSAMNC-GQPJKOMCSA-N	299.199	-0.500	5	40	CBBB	
CC[C@@H](COC(=O)/C=C/C(=O)NC(N)=O)[N+](=O)[O-]	1608789	NXFSKLHVZCVLBO-YUDCMIJISA-N	259.218	-0.664	5	40	CBBB	
CN1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1	20220106	LRXUTGAYOKMMOI-UHFFFAOYSA-N	253.262	-0.435	5	40	CBBB	
C[C@@H]1O[C@@H](Nc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O	4798074	BDCSZHDDKFSAHA-KHIDNNIESA-N	284.268	-0.166	5	40	CBBB	
O=C(O)[C@H](O)[C@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	5409227	NEGBSIRTXXENFS-JGVFFNPUSA-N	267.197	-0.050	5	40	CBBB	
CC(CN(CCCO[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	100053912	PSMDXCXPEVLPRF-UHFFFAOYSA-N	297.180	-0.652	5	40	CBBB	
C[C@H](C(=O)Nn1cnnc1)n1cc([N+](=O)[O-])cn1	1432300	QXXZZANWINYTIQ-ZCFIWIBFSA-N	251.206	-0.286	5	40	CBBB	
CCOC(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)OCC	2022426	WGCCSNBLUIWIRK-UHFFFAOYSA-N	273.245	-0.156	5	40	CBBB	
C[N+](C)(C)c1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	1580751	HRFXSPJVCNUPQZ-GUBZILKMSA-N	294.335	-0.336	5	40	CBBB	in-vitro
O=C(CO)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	2014950	BZEQYQTWTWMDNK-MWLCHTKSSA-N	270.241	-0.902	5	40	CBBB	
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4179503	AVYBYOVKUDKGEY-LNFKQOIKSA-N	270.241	-0.554	5	40	CBBB	
Cc1nc(N2CCOCC2)nc(NN)c1[N+](=O)[O-]	4425915	IZIKUXJDXSMKSW-UHFFFAOYSA-N	254.250	-0.185	5	40	CBBB	
O=[N+]([O-])[C@]12CC=C[C@@]([N+](=O)[O-])(CN(CCO)C1)C2	100076072	TWAADFPRUHACJZ-UWVGGRQHSA-N	257.246	-0.325	5	40	CBBB	
CC(=O)N1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1	48543945	YKTBJEJBWNRFME-UHFFFAOYSA-N	266.261	-0.365	5	40	CBBB	
C[C@@H]1O[C@@H](Nc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@H]1O	4798070	BDCSZHDDKFSAHA-NPIRLYGUSA-N	284.268	-0.166	5	40	CBBB	
Cc1c([N+](=O)[O-])c(C(=O)NN2CCOCC2)nn1C	2776622	TVKGFXRNJOJHKH-UHFFFAOYSA-N	269.261	-0.386	5	40	CBBB	
NC(=O)Cn1nc([N+](=O)[O-])nc1Oc1cccnc1	4708366	PYYODFOGWKOPMV-UHFFFAOYSA-N	264.201	-0.141	5	40	CBBB	
CN1C[C@@]2([N+](=O)[O-])CC=C(C(=O)O)[C@@]([N+](=O)[O-])(C1)C2	3624163	VSNUYZMIBHERJG-ZJUUUORDSA-N	271.229	-0.232	5	40	CBBB	
O=[N+]([O-])c1nonc1-c1n[nH]c(-c2nonc2[N+](=O)[O-])n1	15219131	HBIYTQUIZPGKSU-UHFFFAOYSA-N	295.131	-0.279	5	40	CBBB	biogenic
O=c1[nH]c2cc3nc4nc(O)[nH]c(=O)c4nc3cc2[nH]1	972851	HSNGJGFYJZJWPA-UHFFFAOYSA-N	270.208	-0.259	5	40	CBBB	
O=[N+]([O-])C(CN1CCOCC1)CN1CCOCC1	19419019	HSZDKPZQCXWNRJ-UHFFFAOYSA-N	259.306	-0.704	5	40	CBBB	
O=c1[nH]c(=O)c2nn3c(nc4ccccc43)nc2[nH]1	2255772	QSEKHEREGZYEBM-UHFFFAOYSA-N	254.209	-0.193	5	40	CBBB	
COC(=O)C[C@@H]1C(=O)NCCN1c1ccc([N+](=O)[O-])cn1	25370325	LSJWQPCQXVLLHJ-SECBINFHSA-N	294.267	-0.142	5	40	CBBB	
Cn1ncc([N+](=O)[O-])c1C(=O)NN1CCOCC1	2770931	BGQVDPCHGHVSFB-UHFFFAOYSA-N	255.234	-0.695	5	40	CBBB	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	3898604	KNHGFOSGFLWCOZ-DDHJBXDOSA-N	284.268	-0.246	5	40	CBBB	
O=[N+]([O-])c1ccc(N(CCO)CCO)c2c1no[n+]2[O-]	5339781	TXBLXYIFRHQOPU-UHFFFAOYSA-N	284.228	-0.840	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4126507	QJZGERHAPGWLSY-LNFKQOIKSA-N	270.241	-0.554	5	40	CBBB	
CC(=O)OCC(COC(C)=O)(COC(C)=O)[N+](=O)[O-]	1603077	MESPONKCPLGERO-UHFFFAOYSA-N	277.229	-0.309	5	40	CBBB	
CN1C[C@@]2([N+](=O)[O-])C=C(C(N)=O)C[C@@]([N+](=O)[O-])(C1)C2	33688710	DPGIQLJYKGILLJ-ZJUUUORDSA-N	270.245	-0.832	5	40	CBBB	
CN1CCN(C(=O)c2nn(C)cc2[N+](=O)[O-])CC1	55008611	MBGDZIQCIVPKSY-UHFFFAOYSA-N	253.262	-0.284	5	40	CBBB	
O=C(O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1	3097414	NBGMDPKWWSRFIK-UHFFFAOYSA-N	275.184	-0.084	5	40	CBBB	
CN1C[C@@]2([N+](=O)[O-])C[C@]([N+](=O)[O-])(CC=C2OCCO)C1	19831578	NETGXSFDRKUIML-MNOVXSKESA-N	287.272	-0.351	5	40	CBBB	
COC(=O)c1cc([N+](=O)[O-])nn1CC(=O)N(C)C	72336333	BNVFSUIYDNSCPJ-UHFFFAOYSA-N	256.218	-0.334	5	40	CBBB	
Cn1ccc(CNC(=O)c2c([N+](=O)[O-])cnn2C)n1	2778668	MAKRALVVJSYLFV-UHFFFAOYSA-N	264.245	-0.008	5	40	CBBB	
N=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(CCO)CC1	225238745	RBSPMHRVMFANAW-UHFFFAOYSA-N	294.315	-0.054	5	40	CBBB	
O=C1N=C2N=C(c3ccc([N+](=O)[O-])o3)N[C@@H]2C(=O)N1	6059098	NJDGWVUCBJLSNG-YFKPBYRVSA-N	263.169	-0.446	5	40	CBBB	
CC[N+]([O-])(CC)c1n(C)c2c(=O)n(C)c(=O)n(C)c2[n+]1[O-]	1692179	JVWMDFUDSURYRS-UHFFFAOYSA-N	297.315	-0.946	5	40	CBBB	
O=[N+]([O-])c1nonc1Oc1nonc1N1CCOCC1	12363422	GOBWFWUWGQYPBA-UHFFFAOYSA-N	284.188	-0.010	5	40	CBBB	
CNC(=O)C1CCN(C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CC1	44943937	POYZSLCLYGOHBN-IUCAKERBSA-N	255.274	-0.364	5	40	CBBB	
Cn1cnc([N+](=O)[O-])c1Sc1c[nH]c(=O)[nH]c1=O	13283543	XRSAJUMCMWAUKZ-UHFFFAOYSA-N	269.242	-0.144	5	40	CBBB	
O=[N+]([O-])c1nccn1C[C@@H](O)CCN1CCOCC1	13207652	LMLOFEUGYFTSBB-JTQLQIEISA-N	270.289	-0.126	5	40	CBBB	
Nc1nc(N[C@@H]2CCCN(CCO)C2=O)ncc1[N+](=O)[O-]	97162972	CVCFZQTYPZPOPA-SSDOTTSWSA-N	296.287	-0.638	5	40	CBBB	
O=C(O)[C@@H]1CN(c2ccc([N+](=O)[O-])cn2)CCN1	22015814	JBYVESDKDLONFS-QMMMGPOBSA-N	252.230	-0.147	5	40	CBBB	
Cc1nn(CCC(=O)NN2CCOCC2)cc1[N+](=O)[O-]	2780732	ISKOOBPJMWGNBE-UHFFFAOYSA-N	283.288	-0.147	5	40	CBBB	
CS(=O)(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	5880689	PONRZCGYVXGRIU-NXEZZACHSA-N	290.297	-0.462	5	40	CBBB	
NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	3060634	QLOGMZWOUDSLTB-UHFFFAOYSA-N	259.243	-0.642	5	40	CBBB	
C[C@@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	3898639	SNDWCHJOMVSETA-KHIDNNIESA-N	284.268	-0.166	5	40	CBBB	
C[C@@H](C(=O)Nn1cnnc1)n1cc([N+](=O)[O-])cn1	1432299	QXXZZANWINYTIQ-LURJTMIESA-N	251.206	-0.286	5	40	CBBB	
Nc1c([N+](=O)[O-])c(N)c2no[n+]([O-])c2c1[N+](=O)[O-]	9215657	QCMLTCZYPKAMRW-UHFFFAOYSA-N	256.134	-0.558	5	40	CBBB	
COCCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1	5163642	ORYWUUHIWDCKBJ-UHFFFAOYSA-N	286.292	-0.180	5	40	CBBB	
O=C(NCCn1cc([N+](=O)[O-])cn1)c1n[nH]cc1[N+](=O)[O-]	13959803	KPMDDZFATGWRGM-UHFFFAOYSA-N	295.215	-0.147	5	40	CBBB	
O=CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1	5339777	RHQPZDNQNMYNFZ-UHFFFAOYSA-N	293.239	-0.352	5	40	CBBB	
O=[N+]([O-])c1ncn(CCn2cnc([N+](=O)[O-])n2)n1	1818742	FSOFMQZZUJEGPY-UHFFFAOYSA-N	254.166	-0.614	5	40	CBBB	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	4420512	FFXFFAHBRXFFAV-NOOOWODRSA-N	284.268	-0.246	5	40	CBBB	biogenic
Cn1c(=O)/c(=C\c2ccccc2O)s/c1=C/[N+](=O)[O-]	5218968	GIAWRUKNFDVGCC-JMQWPVDRSA-N	278.289	-0.004	5	40	CBBB	
Cc1cc([N+](=O)[O-])ccc1N[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	13603354	KNHGFOSGFLWCOZ-USZNOCQGSA-N	284.268	-0.246	5	40	CBBB	
CN(C)c1c2c(=O)n(C)c(=O)n(C)c2nc2cccc[n+]12	1582776	RKXJXMRBKFPQCR-UHFFFAOYSA-N	286.315	-0.563	5	40	CBBB	
O=C(O)CN1C[C@]2([N+](=O)[O-])CC=C[C@@]([N+](=O)[O-])(C1)C2	100007094	VIEUWZGHQLHPEB-UWVGGRQHSA-N	271.229	-0.232	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	3898613	PJTVTWRIKMCPKR-ZRUFSTJUSA-N	270.241	-0.554	5	40	CBBB	
O=[N+]([O-])c1ccccc1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2558635	YPQCLGUTGDQYNI-CDEVMZEPSA-N	271.225	-0.587	5	40	CBBB	
C[C@@H](C(=O)O)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	77303077	XROYFEWIXXCPAW-JGVFFNPUSA-O	262.282	-0.200	5	40	CBBB	in-vitro
NC(=O)c1cc([N+](=O)[O-])cnc1NC[C@H]1COCCO1	44977124	ZUNDHSRRMSCXKH-QMMMGPOBSA-N	282.256	-0.084	5	40	CBBB	
COC1=CC[C@@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C2	100079919	VRXYKYLSCIYEGS-QWRGUYRKSA-N	287.272	-0.351	5	40	CBBB	
CC(CNCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	100859340	AKPZIKMQOXNKID-UHFFFAOYSA-N	285.144	-0.978	5	40	CBBB	
Cc1nn(CS(=O)(=O)CC(=O)O)c(C)c1[N+](=O)[O-]	2554727	KBIIJQXUUQRLCA-UHFFFAOYSA-N	277.258	-0.135	5	40	CBBB	
O=C1C[C@H](n2cc([N+](=O)[O-])c([N+](=O)[O-])n2)[C@@H]2CO[C@H]1O2	8925997	AANJJXCZZXZXOS-IKTTWNKZSA-N	284.184	-0.045	5	40	CBBB	
Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccnn2C)n1	2739538	MWXXMNMXSJVGPE-UHFFFAOYSA-N	264.245	-0.008	5	40	CBBB	
Nn1ccc2c(cnc3ccn(-n4cnnc4)c(=O)c32)c1=O	72406174	LXLAIJHKCLTGED-UHFFFAOYSA-N	295.262	-0.672	5	40	CBBB	
C[C@@H]1O[C@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O	136822957	RXTKATNMEMTCKK-UOAXWKJLSA-N	284.268	-0.166	5	40	CBBB	
CC(C)(CS(=O)(=O)O)NC(=O)CC[N+](C)(C)CCO	2361757	LUUUARBSUWGBDK-UHFFFAOYSA-O	297.397	-0.772	5	40	CBBB	
CCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	4721603	FDECWOYLUBSGFJ-UHFFFAOYSA-N	266.217	-0.028	5	40	CBBB	
O=C(O)CN1C[C@@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	100007099	VIEUWZGHQLHPEB-NXEZZACHSA-N	271.229	-0.232	5	40	CBBB	
O=C(Cn1cc([N+](=O)[O-])cn1)NCCCN1CCOCC1	19857558	GTGBEDQPUDDEFF-UHFFFAOYSA-N	297.315	-0.370	5	40	CBBB	
CNc1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1	5164936	PSABSFXROPHMRL-UHFFFAOYSA-N	254.250	-0.155	5	40	CBBB	
O=C(Cc1cccc([N+](=O)[O-])c1)NCc1n[nH]c(=O)[nH]1	78998500	SBMFHMVJYAXQJF-UHFFFAOYSA-N	277.240	-0.135	5	40	CBBB	
CS(=O)(=O)N(CC(N)=O)c1ccc([N+](=O)[O-])cc1	140853646	NBPXGNIXOODNTG-UHFFFAOYSA-N	273.270	-0.154	5	40	CBBB	
C[N+](C)(C)c1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	4916393	HRFXSPJVCNUPQZ-KXUCPTDWSA-N	294.335	-0.336	5	40	CBBB	in-vitro
C[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	3898628	RXTKATNMEMTCKK-OVBJLEGISA-N	284.268	-0.166	5	40	CBBB	
NC(=O)NC(NC(N)=O)c1cccc([N+](=O)[O-])c1	5512825	CLKPZEMBBHOFAK-UHFFFAOYSA-N	253.218	-0.070	5	40	CBBB	
O=[N+]([O-])c1cnn([N+](=O)[O-])c1-c1cnn([N+](=O)[O-])c1	109896207	CUFKGQAEEFODIR-UHFFFAOYSA-N	269.133	-0.266	5	40	CBBB	
O=C(Cn1nccc1[N+](=O)[O-])NCC(=O)N1CCCC1	48706020	JGBGEJDKHDPIAP-UHFFFAOYSA-N	281.272	-0.470	5	40	CBBB	
Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)n1C	40545843	MMSSDMNKCRMOJJ-UHFFFAOYSA-N	250.214	-0.217	5	40	CBBB	
O=C(c1ccccc1)N1CN2CNC[C@]1([N+](=O)[O-])C2	85565221	RGEDWFJUSZXSJZ-LBPRGKRZSA-N	262.269	-0.064	5	40	CBBB	
CC/C=c1/[nH]c(=O)/c(=C\c2ccc([N+](=O)[O-])cc2)[nH]c1=O	17108906	DJNUJEQJHKYEHT-ZOADREODSA-N	287.275	-0.009	5	40	CBBB	
O=[N+]([O-])c1nn2c(c1[N+](=O)[O-])N[C@]1(O)C[C@H]2[C@@H]2CO[C@@H]1O2	104013150	KGKXAZIRYSAMNC-FGZXVXELSA-N	299.199	-0.500	5	40	CBBB	
Cc1nc([N+](=O)[O-])nn1-c1nc([N+](=O)[O-])nn1C	39248515	XFJMNMIUWZMVFX-UHFFFAOYSA-N	254.166	-0.479	5	40	CBBB	
O=C(N[C@H](CO)C(=O)O)c1cccc([N+](=O)[O-])c1	22221666	LRBKSSFLYPXPOF-MRVPVSSYSA-N	254.198	-0.230	5	40	CBBB	
COC(=O)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1	5865789	XGTUCYKPKFRIBK-UHFFFAOYSA-N	286.196	-0.366	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	2556632	DUYYBTBDYZXISX-CHWFTXMASA-N	271.225	-0.587	5	40	CBBB	
CCn1cc([N+](=O)[O-])c(C(=O)Nn2cnnc2)n1	2778097	OGSUOYGTWKGITB-UHFFFAOYSA-N	251.206	-0.213	5	40	CBBB	
Nc1nc(N2CCCC2)nc(NCCO)c1[N+](=O)[O-]	4306242	UMHZUYSXZXNZCO-UHFFFAOYSA-N	268.277	-0.029	5	40	CBBB	
CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO	6465319	MGVPIEJSVPTZMY-UHFFFAOYSA-N	297.267	-0.098	5	40	CBBB	
Cc1cc([N+](=O)[O-])nn1Cc1nc(N)nc(N(C)C)n1	6668846	VIPXNECJLXOAJI-UHFFFAOYSA-N	278.276	-0.019	5	40	CBBB	
C[C@]1(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCS(=O)(=O)C1	106096396	MECJKCMYUJIVKM-BHNWBGBOSA-N	262.287	-0.655	5	40	CBBB	
O=C1C[C@H](n2cc([N+](=O)[O-])c([N+](=O)[O-])n2)[C@@H]2CO[C@@H]1O2	100668408	AANJJXCZZXZXOS-FGUZCPKOSA-N	284.184	-0.045	5	40	CBBB	
CN1CCN(c2nc(N(C)C)nc(N)c2[N+](=O)[O-])CC1	4306017	RZBDWTPSGPOZRD-UHFFFAOYSA-N	281.320	-0.215	5	40	CBBB	
CN1CCN(C(=O)CN(C)c2c([N+](=O)[O-])ncn2C)CC1	23624374	JFKFNWMOHCAWOA-UHFFFAOYSA-N	296.331	-0.462	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4521731	MLJYKRYCCUGBBV-DBIOUOCHSA-N	271.225	-0.587	5	40	CBBB	
O=[N+]([O-])c1ccc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc2c1	4963171	PNFTYONPTUYWEV-IRCOFANPSA-N	295.251	-0.444	5	40	CBBB	
NC(=O)C1CCN(C(=O)Cn2ccc([N+](=O)[O-])n2)CC1	6668603	RLBYFBDCDKUNLI-UHFFFAOYSA-N	281.272	-0.485	5	40	CBBB	
O=[N+]([O-])c1nc(CCc2n[nH]c([N+](=O)[O-])n2)n[nH]1	9463685	JDMGPQZRRYCYJU-UHFFFAOYSA-N	254.166	-0.476	5	40	CBBB	
O=[N+]([O-])c1nccn1C[C@H](O)CCN1CCOCC1	31769132	LMLOFEUGYFTSBB-SNVBAGLBSA-N	270.289	-0.126	5	40	CBBB	
O=C1C[C@H](n2cc([N+](=O)[O-])c([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2	13509891	AANJJXCZZXZXOS-ZJKWWJTRSA-N	284.184	-0.045	5	40	CBBB	
Cc1nn(C)c(C(=O)NN2CCOCC2)c1[N+](=O)[O-]	2776639	QAHUECXANJGAHV-UHFFFAOYSA-N	269.261	-0.386	5	40	CBBB	
Cn1cc(CNC(=O)c2nn(C)cc2[N+](=O)[O-])cn1	2778267	AZLFTJKJINJJRU-UHFFFAOYSA-N	264.245	-0.008	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4126505	QJZGERHAPGWLSY-ZDCRXTMVSA-N	270.241	-0.554	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	4126511	QJZGERHAPGWLSY-ZRUFSTJUSA-N	270.241	-0.554	5	40	CBBB	
C[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@H]1O	3898626	RXTKATNMEMTCKK-FXFBJLSPSA-N	284.268	-0.166	5	40	CBBB	
O=C(C[C@H](NCCO)C(=O)O)Nc1cccc([N+](=O)[O-])c1	4280064	SKLBOQAAWDHXEC-JTQLQIEISA-N	297.267	-0.042	5	40	CBBB	
Nc1nnnn1CC(=O)Nc1cccc([N+](=O)[O-])c1	3663926	QPKQJGUMNSZEGQ-UHFFFAOYSA-N	263.217	-0.198	5	40	CBBB	
Cc1ccc([N+](=O)[O-])cc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	3897841	FFXFFAHBRXFFAV-WYUUTHIRSA-N	284.268	-0.246	5	40	CBBB	
O=[N+]([O-])c1cccc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc12	4963181	PXAQQSLSQBCJFG-WHOHXGKFSA-N	295.251	-0.444	5	40	CBBB	
NC(=O)C1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])CC1	9703625	LUIUPLGCBNPKMG-UHFFFAOYSA-N	267.245	-0.345	5	40	CBBB	
CS(=O)(=O)NCCNC(=O)c1cccc([N+](=O)[O-])c1	8169517	XKVMPYLDQQNYHJ-UHFFFAOYSA-N	287.297	-0.126	5	40	CBBB	
C[C@]1(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CCS(=O)(=O)C1	44311571	MECJKCMYUJIVKM-ZKWXMUAHSA-N	262.287	-0.655	5	40	CBBB	
O=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1	32627305	OUPIGHVJMVXBJQ-UHFFFAOYSA-N	285.281	-0.285	5	40	CBBB	
Cn1cc(CNC(=O)c2c([N+](=O)[O-])cnn2C)cn1	2777808	SBLQRLCCKSCYHQ-UHFFFAOYSA-N	264.245	-0.008	5	40	CBBB	
Nc1ncnc(N[C@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-]	3912727	UTLVLTDCBRBJEC-YFKPBYRVSA-N	273.274	-0.434	5	40	CBBB	
C[C@@H]1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C[C@@H](C)O1	1584248	NIXCFAQYNNYNPF-HTQZYQBOSA-N	269.261	-0.178	5	40	CBBB	
C[C@]1(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])CCS(=O)(=O)C1	44311569	MECJKCMYUJIVKM-FJXKBIBVSA-N	262.287	-0.655	5	40	CBBB	
Cc1ccc([N+](=O)[O-])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	13140191	JXVQQJXIAAZNPX-WISYIIOYSA-N	284.268	-0.246	5	40	CBBB	
CC(C)C(=O)NCCNC(=O)Cn1cc([N+](=O)[O-])cn1	28432981	WODAWQSQIMEGJB-UHFFFAOYSA-N	283.288	-0.320	5	40	CBBB	
O=[N+]([O-])c1nn2c(c1[N+](=O)[O-])N[C@]1(O)C[C@@H]2[C@@H]2CO[C@@H]1O2	104013141	KGKXAZIRYSAMNC-OZNQHERVSA-N	299.199	-0.500	5	40	CBBB	
Cn1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c(C(N)=O)n1	2770982	DMWOIISJWJWDIK-UHFFFAOYSA-N	293.243	-0.587	5	40	CBBB	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	3897840	FFXFFAHBRXFFAV-DDHJBXDOSA-N	284.268	-0.246	5	40	CBBB	biogenic
O=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC(=O)N1	296887	BHDOLEBLEAOGFE-UHFFFAOYSA-N	299.264	-0.758	5	40	CBBB	
CC(CN1CCOCC1)(CN1CCOCC1)[N+](=O)[O-]	31761122	ODUSHIGNYGREHU-UHFFFAOYSA-N	273.333	-0.314	5	40	CBBB	
Nc1nc(N2CCN(CCO)CC2)ncc1[N+](=O)[O-]	62022628	VVRHNDNQLWAHKF-UHFFFAOYSA-N	268.277	-0.919	5	40	CBBB	
CCOC(=O)[C@@H](C)NC(=O)c1nc[nH]c1[N+](=O)[O-]	5615626	MGUMWPGKEIANHJ-RXMQYKEDSA-N	256.218	-0.001	5	40	CBBB	
CS(=O)(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	5880688	PONRZCGYVXGRIU-UWVGGRQHSA-N	290.297	-0.462	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	13550858	DUYYBTBDYZXISX-LMLFDSFASA-N	271.225	-0.587	5	40	CBBB	
O=C(O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	983307	DJTWAEHEZATPEM-UHFFFAOYSA-N	260.227	-0.042	5	40	CBBB	
O=C(O)CN1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	2025053	VIEUWZGHQLHPEB-ZJUUUORDSA-N	271.229	-0.232	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	2558638	MLJYKRYCCUGBBV-ZRUFSTJUSA-N	271.225	-0.587	5	40	CBBB	in-vitro
CN(CCO)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1	37898582	LWEMLJHHFATLRL-UHFFFAOYSA-N	276.270	-0.087	5	40	CBBB	
CCn1cc([N+](=O)[O-])c(C(=O)NN2CCOCC2)n1	2778706	IRVAUWGTTJESTP-UHFFFAOYSA-N	269.261	-0.212	5	40	CBBB	
COC(=O)N1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1	48571553	IGWYDPABVCLBMQ-UHFFFAOYSA-N	282.260	-0.145	5	40	CBBB	
O=[N+]([O-])c1nn2c(c1[N+](=O)[O-])N[C@]1(O)C[C@@H]2[C@H]2CO[C@@H]1O2	104013156	KGKXAZIRYSAMNC-KCTBOGEDSA-N	299.199	-0.500	5	40	CBBB	
CC[C@H](COC(=O)/C=C\C(=O)NC(N)=O)[N+](=O)[O-]	104335035	NXFSKLHVZCVLBO-KGJQDRRLSA-N	259.218	-0.664	5	40	CBBB	
Cn1cc([N+](=O)[O-])c(C(=O)NN2CCOCC2)n1	2770887	PKZIHBMWPUHGPJ-UHFFFAOYSA-N	255.234	-0.695	5	40	CBBB	
CC[C@@H](COC(=O)/C=C\C(=O)NC(N)=O)[N+](=O)[O-]	104335031	NXFSKLHVZCVLBO-SYDCGGLASA-N	259.218	-0.664	5	40	CBBB	
O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	36532620	YPQCLGUTGDQYNI-BBHBSTQDSA-N	271.225	-0.587	5	40	CBBB	
COC(=O)CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C	2616132	VLTWQHPCCHUXTA-UHFFFAOYSA-N	270.245	-0.303	5	40	CBBB	
CN(c1ncnc(N)c1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1	4881389	ZBNSPKYDIJJKFU-LURJTMIESA-N	287.301	-0.410	5	40	CBBB	
NS(=O)(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	13528783	VLHBMATWYUCTSU-UHFFFAOYSA-N	281.271	-0.923	5	40	CBBB	
Nc1nc(NC(=O)C(F)(F)F)nc2nnc([N+](=O)[O-])n12	227149434	RWNCBMWTMXYUID-UHFFFAOYSA-N	292.137	-0.490	5	40	CBBB	
Cn1ncc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1C(N)=O	2771026	BDZZATOMBJGKTD-UHFFFAOYSA-N	293.243	-0.587	5	40	CBBB	
C[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	2545107	YILIDCGSXCGACV-OVBJLEGISA-N	285.252	-0.199	5	40	CBBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)cc1	93091908	ALCIZAAAINKCRK-AOOOYVTPSA-N	288.281	-0.679	5	40	CBBB	
O=C(CN(CCO)CCO)Nc1ccc([N+](=O)[O-])cc1	5513654	FPKKQZFDMZRIFZ-UHFFFAOYSA-N	283.284	-0.180	5	40	CBBB	
O=[N+]([O-])c1ccc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc2c1	5084598	YCMJTTKEUJLDBK-WHOHXGKFSA-N	295.251	-0.444	5	40	CBBB	
O=[N+]([O-])C([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	3197143	MTYKSDFJLYJRDR-YUMQZZPRSA-N	297.354	-0.499	5	40	CBBB	
CCC(=O)N1CN2CN(C(=O)CC)CC([N+](=O)[O-])(C2)C1	26803179	UHEARQRFLFJJSZ-UHFFFAOYSA-N	284.316	-0.277	5	40	CBBB	
CN1S(=O)(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O	255188918	MOQNCUZFNPEXOO-UHFFFAOYSA-N	278.267	-0.082	5	40	CBBB	
CCCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	334531	QYLINZWKPKEJQQ-UHFFFAOYSA-N	253.218	-0.259	5	40	CBBB	
Nc1nc(N[C@H]2CCCN(CCO)C2=O)ncc1[N+](=O)[O-]	97162973	CVCFZQTYPZPOPA-ZETCQYMHSA-N	296.287	-0.638	5	40	CBBB	
Cn1c(=O)c2c(nc(NCC[N+](C)(C)C)n2C)n(C)c1=O	1871387	NAZKUHBUAGDUDE-UHFFFAOYSA-O	295.367	-0.911	5	40	CBBB	
Nc1nc(N2CCOCC2)nc(NCCO)c1[N+](=O)[O-]	4306241	RMDPIONFURESRY-UHFFFAOYSA-N	284.276	-0.792	5	40	CBBB	
Nc1nc(C[N+]23CN4CN5CN(CC(C5)(C4)C2)C3)cs1	100286292	DNUMAQQZKKEZIG-UHFFFAOYSA-N	293.420	-0.181	5	40	CBBB	
Cn1ccc(CNC(=O)c2nn(C)cc2[N+](=O)[O-])n1	2778883	GJUFVTBDTQHKDL-UHFFFAOYSA-N	264.245	-0.008	5	40	CBBB	
O=C(O)[C@@H](O)[C@@H](O)C(=O)Nc1ccc([N+](=O)[O-])cc1	6225653	UEJFXRDWAWAUFQ-SFYZADRCSA-N	270.197	-0.660	5	40	CBBB	
O=C(Cn1cnc([N+](=O)[O-])n1)Nc1nncs1	8856393	OQXIKXYHELMCBW-UHFFFAOYSA-N	255.219	-0.324	5	40	CBBB	
Cc1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	3900050	ILLLCBDIMXOWNN-KKOKHZNYSA-N	284.268	-0.246	5	40	CBBB	
CC[C@@H](C)NC(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O	12779320	LWTYRTVNVOVHFK-SSDOTTSWSA-N	296.283	-0.230	5	40	CBBB	
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCO)CCO	1634329	QCBILXDORALCKA-UHFFFAOYSA-N	299.239	-0.070	5	40	CBBB	
O=[N+]([O-])c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4179505	AVYBYOVKUDKGEY-VLEAKVRGSA-N	270.241	-0.554	5	40	CBBB	
CN1C[C@@]2([N+](=O)[O-])C=C(C(N)=O)C[C@]([N+](=O)[O-])(C1)C2	102954196	DPGIQLJYKGILLJ-NXEZZACHSA-N	270.245	-0.832	5	40	CBBB	
O=C(Cn1cc([N+](=O)[O-])cn1)NCCNC(=O)C1CC1	17008472	ZPYKJFUENHFJAS-UHFFFAOYSA-N	281.272	-0.566	5	40	CBBB	
COc1nc2c(c(OC)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C	340956	HQWSTRRVFQJFNF-UHFFFAOYSA-N	296.239	-0.442	5	40	CBBB	
C[C@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	3898636	SNDWCHJOMVSETA-FXFBJLSPSA-N	284.268	-0.166	5	40	CBBB	
CN(C)c1nc(N)nc(Cn2cnc([N+](=O)[O-])n2)n1	2218400	FMFCSSMGVLOPQV-UHFFFAOYSA-N	265.237	-0.932	5	40	CBBB	
O=[N+]([O-])c1cnn(CC(O)Cn2cc([N+](=O)[O-])cn2)c1	2323337	SMHDDJGZHOAXNV-UHFFFAOYSA-N	282.216	-0.043	5	40	CBBB	
C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](O)CO	1842903	SUHOQUVVVLNYQR-QMMMGPOBSA-O	258.231	-0.821	5	40	CBBB	endogenous,in-man
C[N+]1(CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)CCCC1	16696711	IIVPIDBZUUAWTF-BXKDBHETSA-O	298.388	-0.192	5	40	CBBB	in-vitro
CCC1(O)CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C1	89648141	LVGOOAQDQSGGAN-UHFFFAOYSA-N	254.246	-0.225	5	40	CBBB	
C[N+]1(C)C[C@@]2([N+](=O)[O-])C=C(C(N)=O)C[C@@]([N+](=O)[O-])(C2)C1	100093123	BQPYHSCYMLFJJR-GHMZBOCLSA-O	285.280	-0.687	5	40	CBBB	
CN(C)C(=O)c1ccc([N+](=O)[O-])cc1S(N)(=O)=O	157062641	VTOWSZKEPNGZRY-UHFFFAOYSA-N	273.270	-0.056	5	40	CBBB	
CNC(=O)NC(=O)COc1cccnc1[N+](=O)[O-]	5971121	IFPSZBMJWPEVSN-UHFFFAOYSA-N	254.202	-0.176	5	40	CBBB	
CCOC(=O)[C@H](C)NC(=O)c1nc[nH]c1[N+](=O)[O-]	5615630	MGUMWPGKEIANHJ-YFKPBYRVSA-N	256.218	-0.001	5	40	CBBB	
O=[N+]([O-])c1ccc2nn(-c3cc(O)n[nH]3)[n+]([O-])c2c1	16431389	PMEOUOUEBZYESF-UHFFFAOYSA-N	262.185	-0.004	5	40	CBBB	
O=[N+]([O-])c1ncn(CCn2ncnc2[N+](=O)[O-])n1	2065349	XRRBLHFCTCLOIL-UHFFFAOYSA-N	254.166	-0.614	5	40	CBBB	
Cc1nc(N2CCOCC2)nc(NCCO)c1[N+](=O)[O-]	4310820	WMWJVDKNDBQQLC-UHFFFAOYSA-N	283.288	-0.066	5	40	CBBB	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	3898606	KNHGFOSGFLWCOZ-WISYIIOYSA-N	284.268	-0.246	5	40	CBBB	
[O-][n+]1onc2c3nsnc3c3c(no[n+]3[O-])c21	16382897	NRLGPCUCNOZBCM-UHFFFAOYSA-N	252.171	-0.760	5	40	CBBB	
COCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	12417947	LFBMLJUPXRTMLI-UHFFFAOYSA-N	296.243	-0.401	5	40	CBBB	
COC(=O)c1nc2[nH]c(C)c([N+](=O)[O-])c(=O)n2n1	100847329	VXOOPAFDKUPVLR-UHFFFAOYSA-N	253.174	-0.579	5	40	CBBB	
O=C(C[C@@H](NCCO)C(=O)O)Nc1cccc([N+](=O)[O-])c1	4280065	SKLBOQAAWDHXEC-SNVBAGLBSA-N	297.267	-0.042	5	40	CBBB	
CC(C)(O)C(C)(C)OB(O)c1cnc(N)c([N+](=O)[O-])c1	200308933	NMPZGNBOVQHUDP-UHFFFAOYSA-N	283.093	-0.174	5	40	CBBB	
O=C(O)CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	2751375	UEEZZBYMVUIGJW-UHFFFAOYSA-N	281.224	-0.475	5	40	CBBB	
O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	22065226	YPQCLGUTGDQYNI-VFRUTBLMSA-N	271.225	-0.587	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	3898612	PJTVTWRIKMCPKR-VLEAKVRGSA-N	270.241	-0.554	5	40	CBBB	
NC(=O)CN1CCCN(c2ccc([N+](=O)[O-])cn2)CC1	49321079	NJOJHTAQUHVGHS-UHFFFAOYSA-N	279.300	-0.013	5	40	CBBB	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	3897842	FFXFFAHBRXFFAV-WISYIIOYSA-N	284.268	-0.246	5	40	CBBB	biogenic
CNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	4743348	RAFFACGKTNJTES-UHFFFAOYSA-N	252.190	-0.418	5	40	CBBB	
O=C(N[C@@H](CO)C(=O)O)c1cccc([N+](=O)[O-])c1	22221668	LRBKSSFLYPXPOF-QMMMGPOBSA-N	254.198	-0.230	5	40	CBBB	
CC[C@H](C)NC(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O	12779325	LWTYRTVNVOVHFK-ZETCQYMHSA-N	296.283	-0.230	5	40	CBBB	
O=[N+]([O-])c1ccc2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc2c1	4963170	PNFTYONPTUYWEV-QCNOEVLYSA-N	295.251	-0.444	5	40	CBBB	
NC(=O)c1cc([N+](=O)[O-])cnc1NC[C@@H]1COCCO1	44977121	ZUNDHSRRMSCXKH-MRVPVSSYSA-N	282.256	-0.084	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4521730	MLJYKRYCCUGBBV-GWOFURMSSA-N	271.225	-0.587	5	40	CBBB	
C[C@@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@H]1O	3898627	RXTKATNMEMTCKK-NPIRLYGUSA-N	284.268	-0.166	5	40	CBBB	
O=C(Cn1ccc([N+](=O)[O-])n1)NCCNc1cnccn1	48276174	CJVYGWAQPPVIMZ-UHFFFAOYSA-N	291.271	-0.190	5	40	CBBB	
O=C(CCNc1ccc([N+](=O)[O-])cn1)NCCO	13690430	QOSBCPVHQNOPDS-UHFFFAOYSA-N	254.246	-0.100	5	40	CBBB	
O=C(Cn1ccc([N+](=O)[O-])n1)NCCNc1ncccn1	48300468	AYIGQVGLLOIRNP-UHFFFAOYSA-N	291.271	-0.190	5	40	CBBB	
Nc1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)[n+]1[O-]	4922477	FCMHGGBFQASYDN-UHFFFAOYSA-N	279.212	-0.233	5	40	CBBB	
Cn1nc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O	39281181	MQJLKGBKWAAIHU-UHFFFAOYSA-N	262.225	-0.032	5	40	CBBB	
O=C1N=C2N=C(c3ccc([N+](=O)[O-])o3)N[C@H]2C(=O)N1	6059096	NJDGWVUCBJLSNG-RXMQYKEDSA-N	263.169	-0.446	5	40	CBBB	
NC(=O)C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1	38200512	SWLBJCDHUQDWGJ-VIFPVBQESA-N	267.241	-0.159	5	40	CBBB	
Nc1nc(NCCO)nc(N2CCOCC2)c1[N+](=O)[O-]	5516362	VLXXAEXFLXQWOA-UHFFFAOYSA-N	284.276	-0.792	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	2522510	DUYYBTBDYZXISX-ZNSHCXBVSA-N	271.225	-0.587	5	40	CBBB	
COCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1	5120174	DVXFPUBVBSAQEM-UHFFFAOYSA-N	272.265	-0.571	5	40	CBBB	
O=[N+]([O-])c1ccc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc2c1	5084595	YCMJTTKEUJLDBK-IRCOFANPSA-N	295.251	-0.444	5	40	CBBB	
Cc1cc([N+](=O)[O-])ccc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	3898605	KNHGFOSGFLWCOZ-WYUUTHIRSA-N	284.268	-0.246	5	40	CBBB	
Nc1nc(NCCO)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-]	5049619	RTXVHSBETURWIU-SSDOTTSWSA-N	298.303	-0.038	5	40	CBBB	
C[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	4521723	YILIDCGSXCGACV-FDMIMSKNSA-N	285.252	-0.199	5	40	CBBB	
O=C(CCn1cnc([N+](=O)[O-])c1)Nn1cnnc1S	32795817	XWINUCYZKBCISF-UHFFFAOYSA-N	283.273	-0.168	5	40	CBBB	
C[C@@H]1O[C@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O	245380129	RXTKATNMEMTCKK-GHIOYOQGSA-N	284.268	-0.166	5	40	CBBB	
O=[N+]([O-])c1ccc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc2c1	4963173	PNFTYONPTUYWEV-WHOHXGKFSA-N	295.251	-0.444	5	40	CBBB	
C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	4521724	YILIDCGSXCGACV-UHUARQJVSA-N	285.252	-0.199	5	40	CBBB	
C[C@@H]1O[C@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@@H]1O	245380130	RXTKATNMEMTCKK-XQFKGYICSA-N	284.268	-0.166	5	40	CBBB	
Cc1cc([N+](=O)[O-])nn1CS(=O)(=O)CC(=O)O	12394280	DJRNXHKSBGDQPE-UHFFFAOYSA-N	263.231	-0.443	5	40	CBBB	
Cn1c(N)c([C@H](C[N+](=O)[O-])c2ccco2)c(=O)n(C)c1=O	101905	KKFXXKFDUWNUSV-SSDOTTSWSA-N	294.267	-0.332	5	40	CBBB	
Cn1c(=O)c2c(nc(OCC[N+](C)(C)C)n2C)n(C)c1=O	1652975	QLNXAEBEIYXOMJ-UHFFFAOYSA-N	296.351	-0.944	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c1	3897445	LZYBXOWFOCKWJE-GWOFURMSSA-N	270.241	-0.554	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	242464073	DUYYBTBDYZXISX-VPOLOUISSA-N	271.225	-0.587	5	40	CBBB	
NS(=O)(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1	3888857	CHTSHLFKNXZXLG-UHFFFAOYSA-N	275.242	-0.261	5	40	CBBB	
O=C1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCN1	61410167	DPOQOLWZSCBQLN-UHFFFAOYSA-N	299.308	-0.144	5	40	CBBB	
O=C1NC(=O)[C@H](Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)N1	12428293	PQCCXKGOKOICAM-YFKPBYRVSA-N	296.195	-0.041	5	40	CBBB	
O=C(Cn1cnc([N+](=O)[O-])n1)NCc1cccnc1	529126	YORCMSMGDKXQBE-UHFFFAOYSA-N	262.229	-0.102	5	40	CBBB	
CNC(=O)NC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21	28005104	ZTBVYTYIYHYGMR-UHFFFAOYSA-N	294.223	-0.042	5	40	CBBB	
O=[N+]([O-])c1ccc(NC(CO)(CO)CO)c([N+](=O)[O-])c1	4043675	HJZRUEKYRVURRV-UHFFFAOYSA-N	287.228	-0.369	5	40	CBBB	
Cc1nc2nc(N[N+](=O)[O-])nn2c(O)c1[N+](=O)[O-]	3160298	WYCVARKLYDDDHA-UHFFFAOYSA-N	255.150	-0.350	5	40	CBBB	
CC1(C)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3	19320460	QGVZRJVGQDBRKC-UHFFFAOYSA-N	256.262	-0.212	5	40	CBBB	
CCOC(=O)CC1=NNC(=C([N+](=O)[O-])[N+](=O)[O-])N1	108923740	QZFBPZSXQAKAKV-UHFFFAOYSA-N	259.178	-0.874	5	40	CBBB	
CNC(=O)C1CCN(C(=O)[C@H]2C[C@H]2[N+](=O)[O-])CC1	44943944	POYZSLCLYGOHBN-DTWKUNHWSA-N	255.274	-0.364	5	40	CBBB	
CNc1ccc(S(=O)(=O)NCC(=O)O)cc1[N+](=O)[O-]	3887496	FJXVVESVYUZPKO-UHFFFAOYSA-N	289.269	-0.001	5	40	CBBB	
Nc1nc(N)nc(Cn2cc([N+](=O)[O-])ccc2=O)n1	31672212	WISUIKSCGXSRMF-UHFFFAOYSA-N	263.217	-0.846	5	40	CBBB	
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)/C=C/C(=O)O	22116601	QMRSJQVUNCCUCI-WTSVBCDHSA-O	260.266	-0.280	5	40	CBBB	in-vitro
CN(C)/C=C/c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C	49984615	RWXJJNUDUCETTI-AATRIKPKSA-N	254.246	-0.476	5	40	CBBB	
CC/C=c1\[nH]c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O	104203186	DJNUJEQJHKYEHT-ZDOOHRHUSA-N	287.275	-0.009	5	40	CBBB	
O=[N+]([O-])c1cn([N+](=O)[O-])nc1-c1cnn([N+](=O)[O-])c1	101674197	GYNVAHKESXEUOP-UHFFFAOYSA-N	269.133	-0.266	5	40	CBBB	
O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	200132998	YPQCLGUTGDQYNI-ASXGKARISA-N	271.225	-0.587	5	40	CBBB	
O=C1CN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCN1	43531246	MSOBTWYYYRQTTB-UHFFFAOYSA-N	299.308	-0.144	5	40	CBBB	
C[C@H]1O[C@@H](Nc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@H]1O	4798069	BDCSZHDDKFSAHA-FXFBJLSPSA-N	284.268	-0.166	5	40	CBBB	
NC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(C(N)=O)CC1	40504974	VBOUKVMQPNZDJI-UHFFFAOYSA-N	293.283	-0.210	5	40	CBBB	
C[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	71789686	YILIDCGSXCGACV-JPXBYFMYSA-N	285.252	-0.199	5	40	CBBB	in-vitro
O=c1[nH]c2cc(N3CCOCC3)c([N+](=O)[O-])cc2[nH]c1=O	16383559	SMWHGQVLSPMASV-UHFFFAOYSA-N	292.251	-0.039	5	40	CBBB	
Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc[nH]n2)n1	6413818	PSYUWWFIHVNMKT-UHFFFAOYSA-N	250.218	-0.019	5	40	CBBB	
Cn1c(=O)c2[nH]c([N+](=O)[O-])c([N+](=O)[O-])c2n(C)c1=O	12427884	SWKMIZVYJHRLFU-UHFFFAOYSA-N	269.173	-0.618	5	40	CBBB	
Nc1nc(NC[C@H]2CCCO2)nc(NCCO)c1[N+](=O)[O-]	5025573	CKGBPZCRJULSOR-SSDOTTSWSA-N	298.303	-0.038	5	40	CBBB	
Cn1c(N)c([C@@H](C[N+](=O)[O-])c2ccco2)c(=O)n(C)c1=O	101902	KKFXXKFDUWNUSV-ZETCQYMHSA-N	294.267	-0.332	5	40	CBBB	
O=C1NC(=O)[C@@H](Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)N1	12428292	PQCCXKGOKOICAM-RXMQYKEDSA-N	296.195	-0.041	5	40	CBBB	
Cn1ccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)n1	2778529	JNMUDSJQRSSCAD-UHFFFAOYSA-N	264.245	-0.045	5	40	CBBB	
NCCNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-]	195544440	AYTHSEJFXXYRTR-UHFFFAOYSA-N	263.250	-0.029	5	40	CBBB	
O=C(CCCn1cc([N+](=O)[O-])cn1)Nn1cnnc1	1424713	JUUZGLGGMPYAEG-UHFFFAOYSA-N	265.233	-0.067	5	40	CBBB	
Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	3999187	OKHAGBCTHFBJQD-KKOKHZNYSA-N	284.268	-0.246	5	40	CBBB	
CCOC(=O)C[S@](=O)c1c([N+](=O)[O-])ncn1C	5012554	HQIFIQHWANRBQR-QGZVFWFLSA-N	261.259	-0.001	5	40	CBBB	
O=C1C[C@@H](n2cc([N+](=O)[O-])c([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2	13509889	AANJJXCZZXZXOS-BTDYQHFOSA-N	284.184	-0.045	5	40	CBBB	
Cn1cc([N+](=O)[O-])c(C(=O)NCCCN2CCOCC2)n1	22238428	WDIRYOGHDINMBT-UHFFFAOYSA-N	297.315	-0.220	5	40	CBBB	
C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]	49090938	KJNJSRXSYXDJDO-XAVMHZPKSA-N	255.274	-0.236	5	40	CBBB	
CC(=O)NCCC(CN1CCOCC1)([N+](=O)[O-])[N+](=O)[O-]	19321415	HSVULYZOVXILFH-UHFFFAOYSA-N	290.276	-0.906	5	40	CBBB	
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CCNCC1	95481811	OLASGDAHAZVKSY-UHFFFAOYSA-N	296.308	-0.051	5	40	CBBB	
C[N+](C)(CCO)CCn1cnc2c(N)ncnc21	3999842	YEGYPEPBHBRXIL-UHFFFAOYSA-N	251.314	-0.523	5	40	CBBB	biogenic
CCOC(=O)CNC(=O)c1nn(C)cc1[N+](=O)[O-]	2487898	IFTQSPKEQKRRFG-UHFFFAOYSA-N	256.218	-0.379	5	40	CBBB	
Cn1c(=O)c2c(nc3ccccc3[n+]2[O-])n(C)c1=O	518002	MVKNYUICWFRHJT-UHFFFAOYSA-N	258.237	-0.581	5	40	CBBB	biogenic
Cn1nccc1CNC(=O)c1c([N+](=O)[O-])cnn1C	2778768	HFXJQXUBMQGZRE-UHFFFAOYSA-N	264.245	-0.008	5	40	CBBB	
Nc1nc(N[C@H]2CCS(=O)(=O)C2)ncc1[N+](=O)[O-]	48545473	DOAXKXLBLUCIDY-YFKPBYRVSA-N	273.274	-0.434	5	40	CBBB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCCO	10327878	DKAQTFLLYNUUSW-UHFFFAOYSA-N	267.241	-0.050	5	40	CBBB	
O=[N+]([O-])[C@]12C=CC[C@]([N+](=O)[O-])(CN(CCO)C1)C2	19787313	TWAADFPRUHACJZ-VHSXEESVSA-N	257.246	-0.325	5	40	CBBB	
NNc1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-]	13306593	CSZZLBUBWYKWKF-UHFFFAOYSA-N	254.162	-0.042	5	40	CBBB	
CN(C)C(=O)CN(C)c1ncc([N+](=O)[O-])c(N)n1	58194261	ICCXUEFZMMEAJI-UHFFFAOYSA-N	254.250	-0.509	5	40	CBBB	
Cn1c(=O)n(C)c2cc3nc4c(=O)[nH]c(=O)[nH]c4nc3cc21	3151397	ZLOKBPIUZAXMPQ-UHFFFAOYSA-N	298.262	-0.650	5	40	CBBB	
O=C1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CCN1	9478644	WWINVUWXQSRLTP-UHFFFAOYSA-N	252.230	-0.115	5	40	CBBB	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	4357816	FFXFFAHBRXFFAV-WRWGMCAJSA-N	284.268	-0.246	5	40	CBBB	biogenic
CCOC(=O)C(CC([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC	104323825	PHMDEDDVIRRRSJ-UHFFFAOYSA-N	278.217	-0.002	5	40	CBBB	
O=[N+]([O-])C([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	1232747	MTYKSDFJLYJRDR-HTQZYQBOSA-N	297.354	-0.499	5	40	CBBB	
NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	87589765	OZWHXQSQHOSTMX-UHFFFAOYSA-N	257.271	-0.074	5	40	CBBB	
Cc1[nH]c2nc(CC(=O)O)nn2c(=O)c1[N+](=O)[O-]	100018514	ZBJRYOMMZULGFZ-UHFFFAOYSA-N	253.174	-0.739	5	40	CBBB	
O=C(O)CN1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	2381258	VIEUWZGHQLHPEB-VHSXEESVSA-N	271.229	-0.232	5	40	CBBB	
COCCNc1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1	4306423	KKGVLJCSHODQFA-UHFFFAOYSA-N	298.303	-0.138	5	40	CBBB	
Cn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(C)c2C(N)=O)n1	2770817	PFXODGIFVFIUME-UHFFFAOYSA-N	293.243	-0.587	5	40	CBBB	
Cc1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	1203477	ILLLCBDIMXOWNN-WISYIIOYSA-N	284.268	-0.246	5	40	CBBB	
Cc1nc(N2CCOCC2)nc(N(C)CCO)c1[N+](=O)[O-]	4812674	OFFOIRLWYUOMTM-UHFFFAOYSA-N	297.315	-0.042	5	40	CBBB	
CC(C)(CS(=O)(=O)O)NC(=O)CC[N+](C)(C)C	3159479	ZVIPEBRHXIIYCQ-UHFFFAOYSA-O	267.371	-0.135	5	40	CBBB	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@@H](O)C(=O)O	6225655	UEJFXRDWAWAUFQ-JGVFFNPUSA-N	270.197	-0.660	5	40	CBBB	
Cn1cnc([N+](=O)[O-])c1NCCCNS(C)(=O)=O	29530503	ZEHOQZBQDDKWFW-UHFFFAOYSA-N	277.306	-0.321	5	40	CBBB	
NC(=O)CN1CCCN(c2ncccc2[N+](=O)[O-])CC1	49321101	CMFWDVXMBFMLNA-UHFFFAOYSA-N	279.300	-0.013	5	40	CBBB	
Cc1nc(NCCO)c([N+](=O)[O-])c(NCCO)n1	5509929	OFFBXBTZOAJUPI-UHFFFAOYSA-N	257.250	-0.498	5	40	CBBB	
Cc1nc2nc(CC(=O)O)nn2c(O)c1[N+](=O)[O-]	9761105	PWVQERPDDUZJQI-UHFFFAOYSA-N	253.174	-0.326	5	40	CBBB	
Nc1ncnc(N2CCS(=O)(=O)C2)c1[N+](=O)[O-]	72238792	DYYFLAICAXWGDY-UHFFFAOYSA-N	259.247	-0.841	5	40	CBBB	
C[C@H]1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C[C@H](C)O1	1584249	NIXCFAQYNNYNPF-YUMQZZPRSA-N	269.261	-0.178	5	40	CBBB	
Nc1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-]	23153907	RWQLCXBVWBSAAE-UHFFFAOYSA-N	268.277	-0.919	5	40	CBBB	
Cn1c(COc2cccnc2[N+](=O)[O-])cc(=O)n(C)c1=O	11387762	JRQBTTLFGAZSLI-UHFFFAOYSA-N	292.251	-0.034	5	40	CBBB	
NS(=O)(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1	8418142	IEOMVJMFJSKYQG-UHFFFAOYSA-N	286.313	-0.348	5	40	CBBB	
O=[N+]([O-])[C@@]12C=CC[C@]([N+](=O)[O-])(CN(CCO)C1)C2	100076076	TWAADFPRUHACJZ-NXEZZACHSA-N	257.246	-0.325	5	40	CBBB	
Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(C)CC1	19288306	KGYKROQBDDMTOB-UHFFFAOYSA-N	267.289	-0.126	5	40	CBBB	
O=C(Cn1ccc(=O)[nH]c1=O)c1ccc([N+](=O)[O-])o1	1669253	COFIRXDVEJTLJF-UHFFFAOYSA-N	265.181	-0.079	5	40	CBBB	
NC(=O)c1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1	5687561	WQQDAIFKBJIZHZ-UHFFFAOYSA-N	264.241	-0.370	5	40	CBBB	
O=C1C[C@]2([N+](=O)[O-])CN(CCO)C[C@]([N+](=O)[O-])(C1)C2	12362886	FGWJITIVZOXOSF-AOOOYVTPSA-N	273.245	-0.922	5	40	CBBB	
Nc1nc(NCC(=O)O)nc(N2CCOCC2)c1[N+](=O)[O-]	9161441	FMQUXZGXJMWIQS-UHFFFAOYSA-N	298.259	-0.700	5	40	CBBB	
CC1(C)[N+]([O-])=C2C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])C2=[N+]1[O-]	19330149	QWHJJTNVPGNUMF-UHFFFAOYSA-N	286.200	-0.749	5	40	CBBB	
CCCC1([N+](=O)[O-])CN(CC(=O)O)CN(CC(=O)O)C1	226757051	DRQQZCWVWCLJJX-UHFFFAOYSA-N	289.288	-0.454	5	40	CBBB	
CC[C@H](COC(=O)/C=C/C(=O)NC(N)=O)[N+](=O)[O-]	1608791	NXFSKLHVZCVLBO-FCJGRKLLSA-N	259.218	-0.664	5	40	CBBB	
O=[N+]([O-])c1ccc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc2c1	5084597	YCMJTTKEUJLDBK-USZNOCQGSA-N	295.251	-0.444	5	40	CBBB	
CNC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1	3510392	BCMJLURIESUENT-UHFFFAOYSA-N	271.185	-0.200	5	40	CBBB	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	5409224	NEGBSIRTXXENFS-SFYZADRCSA-N	267.197	-0.050	5	40	CBBB	
Nc1nc(NCCN2CCOCC2)ncc1[N+](=O)[O-]	56908482	POJOBXSKPAGFHV-UHFFFAOYSA-N	268.277	-0.289	5	40	CBBB	
N=C(N)NC(=N)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4771416	QIMKMFLJSDQETM-UHFFFAOYSA-N	282.220	-0.163	5	40	CBBB	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	5409225	NEGBSIRTXXENFS-HTQZYQBOSA-N	267.197	-0.050	5	40	CBBB	
CNC(=O)C1CCN(C(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])CC1	44943934	POYZSLCLYGOHBN-BDAKNGLRSA-N	255.274	-0.364	5	40	CBBB	
O=[N+]([O-])c1ccc(-[n+]2noc(O)n2)c([N+](=O)[O-])c1	95116261	ZRDZXURFJAAJQT-UHFFFAOYSA-O	254.138	-0.132	5	40	CBBB	
O=C(OCC(=O)N1CCNC1=O)c1ccc([N+](=O)[O-])o1	24904434	KTNKMCOCGBWMOT-UHFFFAOYSA-N	283.196	-0.104	5	40	CBBB	
O=[N+]([O-])C([C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	13301700	MTYKSDFJLYJRDR-JVHMLUBASA-N	297.354	-0.499	5	40	CBBB	
C[C@H](C(=O)O)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	77303080	XROYFEWIXXCPAW-HTQZYQBOSA-O	262.282	-0.200	5	40	CBBB	in-vitro
O=[N+]([O-])c1cccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c1	3897446	LZYBXOWFOCKWJE-ZNSHCXBVSA-N	270.241	-0.554	5	40	CBBB	
C[C@@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	3898629	RXTKATNMEMTCKK-KHIDNNIESA-N	284.268	-0.166	5	40	CBBB	
Cc1ccc([N+](=O)[O-])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	102999116	JXVQQJXIAAZNPX-DDHJBXDOSA-N	284.268	-0.246	5	40	CBBB	
C[C@H]1O[C@@H](Nc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O	4798073	BDCSZHDDKFSAHA-OVBJLEGISA-N	284.268	-0.166	5	40	CBBB	
Cc1cc([N+](=O)[O-])ccc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	3898603	KNHGFOSGFLWCOZ-KKOKHZNYSA-N	284.268	-0.246	5	40	CBBB	
C[N+](C)(C)c1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	4916389	HRFXSPJVCNUPQZ-UTLUCORTSA-N	294.335	-0.336	5	40	CBBB	in-vitro
Cn1ncc([N+](=O)[O-])c1C(=O)NCCCN1CCOCC1	22238431	PPADCZCVKICDID-UHFFFAOYSA-N	297.315	-0.220	5	40	CBBB	
Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C	135875811	NJIJZKAZUNYWDH-UHFFFAOYSA-N	272.264	-0.023	5	40	CBBB	in-vitro
O=[N+]([O-])c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	4126509	QJZGERHAPGWLSY-VLEAKVRGSA-N	270.241	-0.554	5	40	CBBB	
CN(c1ncnc(N)c1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1	4881388	ZBNSPKYDIJJKFU-ZCFIWIBFSA-N	287.301	-0.410	5	40	CBBB	
C[C@]1(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])CCS(=O)(=O)C1	106096399	MECJKCMYUJIVKM-OOZYFLPDSA-N	262.287	-0.655	5	40	CBBB	
Nc1nc(NCCO)nc(NC[C@@H]2CCCO2)c1[N+](=O)[O-]	5049641	RTXVHSBETURWIU-ZETCQYMHSA-N	298.303	-0.038	5	40	CBBB	
O=C(c1ccccc1)N1CN2CNC[C@@]1([N+](=O)[O-])C2	85565217	RGEDWFJUSZXSJZ-GFCCVEGCSA-N	262.269	-0.064	5	40	CBBB	
COCCNC(=O)Cn1cccc([N+](=O)[O-])c1=O	58357045	NDKCQVBAUAEXII-UHFFFAOYSA-N	255.230	-0.481	5	40	CBBB	
C[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O	6031723	SWRPIVXPHLYETN-BVWHHUJWSA-N	285.252	-0.199	5	40	CBBB	in-vivo
O=[N+]([O-])c1ccc2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc2c1	4963172	PNFTYONPTUYWEV-USZNOCQGSA-N	295.251	-0.444	5	40	CBBB	
CC/C=c1/[nH]c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O	17108910	DJNUJEQJHKYEHT-SOWAGGARSA-N	287.275	-0.009	5	40	CBBB	
C[C@@H](C(=O)O)C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	77303069	XROYFEWIXXCPAW-YUMQZZPRSA-O	262.282	-0.200	5	40	CBBB	endogenous,in-man
O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	85483891	YPQCLGUTGDQYNI-IANFPDNMSA-N	271.225	-0.587	5	40	CBBB	
NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1	3512260	HLQCLMGIKGANRL-UHFFFAOYSA-N	257.158	-0.461	5	40	CBBB	
Cc1cc(C)n(CCn2cc([N+](=O)[O-])c(=O)[nH]c2=O)n1	96416338	XGFOOZZNJVEBDW-UHFFFAOYSA-N	279.256	-0.042	5	40	CBBB	
CS(=O)(=O)c1ccc([C@H](O)[C@H](CO)[N+](=O)[O-])cc1	38656260	MXMRPKQOWVAKHT-UWVGGRQHSA-N	275.282	-0.239	5	40	CBBB	
NS(=O)(=O)c1ccc(-n2ncc([N+](=O)[O-])n2)cc1	5770168	IAWMTOHASQSEFF-UHFFFAOYSA-N	269.242	-0.177	5	40	CBBB	
O=C(NCCO)C(=O)Nc1ccc([N+](=O)[O-])cc1	5250775	FFAFEZSTSQXKSH-UHFFFAOYSA-N	253.214	-0.358	5	40	CBBB	
N=C(N)NNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	6224647	WYQHUBOILRBWPH-UHFFFAOYSA-N	293.692	-0.075	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	2545106	MLJYKRYCCUGBBV-ZNSHCXBVSA-N	271.225	-0.587	5	40	CBBB	
O=C(Cn1cc([N+](=O)[O-])cn1)NCCNc1ncccn1	47104865	HUCGBQDKZDINJJ-UHFFFAOYSA-N	291.271	-0.190	5	40	CBBB	
C[C@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	3898638	SNDWCHJOMVSETA-OVBJLEGISA-N	284.268	-0.166	5	40	CBBB	
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)[N+](=O)[O-])cc1	38656257	MXMRPKQOWVAKHT-NXEZZACHSA-N	275.282	-0.239	5	40	CBBB	
CN(CC(N)=O)CC(=O)Nc1ccccc1[N+](=O)[O-]	47629409	RTORNBOLGOLMQS-UHFFFAOYSA-N	266.257	-0.050	5	40	CBBB	
O=C(CO)CC(=O)C(=O)Nc1nc([N+](=O)[O-])cs1	102957287	QUFCILCFDKWQFA-UHFFFAOYSA-N	273.226	-0.490	5	40	CBBB	
Cc1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	3900051	ILLLCBDIMXOWNN-DDHJBXDOSA-N	284.268	-0.246	5	40	CBBB	
CN(C)c1nc(N)nc(Cn2nccc2[N+](=O)[O-])n1	89326868	VEIZKSBYIZGADK-UHFFFAOYSA-N	264.249	-0.327	5	40	CBBB	
O=[N+]([O-])c1cccc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc12	4963177	PXAQQSLSQBCJFG-IRCOFANPSA-N	295.251	-0.444	5	40	CBBB	
CC1([N+](=O)[O-])CN(CCC(=O)O)CN(CCC(=O)O)C1	19321779	AIRYKEFKMDRQJJ-UHFFFAOYSA-N	289.288	-0.454	5	40	CBBB	
COC(=O)CS(=O)(=O)Cn1nc(C)c([N+](=O)[O-])c1C	17022573	SFJGIFWVISKYGM-UHFFFAOYSA-N	291.285	-0.047	5	40	CBBB	
CN(C)c1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1	5217962	AXMDGAAZRSXTMJ-UHFFFAOYSA-N	268.277	-0.130	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4181038	VNKDLWYBNIBMEY-GWOFURMSSA-N	270.241	-0.554	5	40	CBBB	
CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1	5160432	XLCMMYQQNBEXRV-UHFFFAOYSA-N	299.335	-0.265	5	40	CBBB	
C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@H]1O	4521722	YILIDCGSXCGACV-CVRLDPAZSA-N	285.252	-0.199	5	40	CBBB	
CC(=O)N(Cl)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	101200936	WYDSGNKSMAHLEM-UHFFFAOYSA-N	270.585	-0.137	5	40	CBBB	
CN1CCN(c2nc(N)c([N+](=O)[O-])c(NCCO)n2)CC1	5156820	UQPFCYXTNGSPNR-UHFFFAOYSA-N	297.319	-0.877	5	40	CBBB	
Cn1cc(CNC(=O)c2cc([N+](=O)[O-])n(C)n2)cn1	95098570	GMDOUUSHHVWXSK-UHFFFAOYSA-N	264.245	-0.008	5	40	CBBB	
CC/C=c1/[nH]c(=O)/c(=C/c2ccccc2[N+](=O)[O-])[nH]c1=O	101631547	CROPTAWTPILLRP-REZFLJOXSA-N	287.275	-0.009	5	40	CBBB	
CCc1nc2c3no[n+]([O-])c3c3no[n+]([O-])c3c2[nH]1	3623226	JCALPTOBMSSINF-UHFFFAOYSA-N	262.185	-0.326	5	40	CBBB	
Cc1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	3900052	ILLLCBDIMXOWNN-WYUUTHIRSA-N	284.268	-0.246	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	3898611	PJTVTWRIKMCPKR-LNFKQOIKSA-N	270.241	-0.554	5	40	CBBB	
O=[N+]([O-])c1cccc(S(=O)(=O)NS(=O)(=O)O)c1	13528786	BTCYXJPTEVVIQE-UHFFFAOYSA-N	282.255	-0.324	5	40	CBBB	
O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)cc1	44787387	MLJYKRYCCUGBBV-RCWTZXSCSA-N	271.225	-0.587	5	40	CBBB	
CN1C[C@]2([N+](=O)[O-])CC=C(C(=O)O)[C@]([N+](=O)[O-])(C1)C2	4580995	VSNUYZMIBHERJG-VHSXEESVSA-N	271.229	-0.232	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4181041	VNKDLWYBNIBMEY-CHWFTXMASA-N	270.241	-0.554	5	40	CBBB	
CNC(=S)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	7060047	GZINGIKCHXZMHG-UHFFFAOYSA-N	290.326	-0.118	5	40	CBBB	
CS(=O)(=O)c1ccc([C@H](O)[C@@H](CO)[N+](=O)[O-])cc1	38656254	MXMRPKQOWVAKHT-ZJUUUORDSA-N	275.282	-0.239	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4181037	VNKDLWYBNIBMEY-DBIOUOCHSA-N	270.241	-0.554	5	40	CBBB	
CS(=O)(=O)c1ccc([C@@H](O)[C@H](CO)[N+](=O)[O-])cc1	38656263	MXMRPKQOWVAKHT-VHSXEESVSA-N	275.282	-0.239	5	40	CBBB	
CC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])n[nH]1	2262486	QFZOCTNNOJENTP-UHFFFAOYSA-N	282.176	-0.531	5	40	CBBB	
CN(C)c1nc(N)nc(Cn2cc([N+](=O)[O-])ccc2=O)n1	23104693	VRJDTJWRAYTZQL-UHFFFAOYSA-N	291.271	-0.362	5	40	CBBB	
O=[N+]([O-])c1ccc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc2c1	5084594	YCMJTTKEUJLDBK-QCNOEVLYSA-N	295.251	-0.444	5	40	CBBB	
Cn1ncc2c(=O)[nH]c(Cn3nccc3[N+](=O)[O-])nc21	49493660	PQMOERRSTFVLBA-UHFFFAOYSA-N	275.228	-0.190	5	40	CBBB	
COc1nc(N2CCN(C)CC2)nc(N)c1[N+](=O)[O-]	4123431	XEXRWVNIODOGHU-UHFFFAOYSA-N	268.277	-0.273	5	40	CBBB	
CN(CCO)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	6871590	XEOUJSAIOYPLTF-UHFFFAOYSA-N	275.286	-0.329	5	40	CBBB	
CNC(=O)C1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1	44943941	POYZSLCLYGOHBN-RKDXNWHRSA-N	255.274	-0.364	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c1	3897447	LZYBXOWFOCKWJE-CHWFTXMASA-N	270.241	-0.554	5	40	CBBB	
CCOC(=O)CN(CCOC)c1ncc([N+](=O)[O-])c(N)n1	95443202	NNXKYGLNDADLEX-UHFFFAOYSA-N	299.287	-0.017	5	40	CBBB	
NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO	5829240	VCLNWBVSWISOPC-UHFFFAOYSA-N	283.240	-0.359	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4181039	VNKDLWYBNIBMEY-ZNSHCXBVSA-N	270.241	-0.554	5	40	CBBB	
CN1C[C@]2([N+](=O)[O-])C[C@]([N+](=O)[O-])(CC=C2C(=O)O)C1	100136420	VSNUYZMIBHERJG-NXEZZACHSA-N	271.229	-0.232	5	40	CBBB	
O=C1C[C@@H](n2cc([N+](=O)[O-])c([N+](=O)[O-])n2)[C@@H]2CO[C@H]1O2	33662220	AANJJXCZZXZXOS-JWCJDBHTSA-N	284.184	-0.045	5	40	CBBB	
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4179506	AVYBYOVKUDKGEY-ZRUFSTJUSA-N	270.241	-0.554	5	40	CBBB	
Cn1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O	8782926	ZRTKAIZTKDWZRZ-UHFFFAOYSA-N	266.173	-0.218	5	40	CBBB	
O=[N+]([O-])c1nn2c(c1[N+](=O)[O-])N[C@]1(O)C[C@H]2[C@H]2CO[C@@H]1O2	14919853	KGKXAZIRYSAMNC-TZMRJROKSA-N	299.199	-0.500	5	40	CBBB	
O=C(O)[C@H]1CN(c2ccc([N+](=O)[O-])cn2)CCN1	22015818	JBYVESDKDLONFS-MRVPVSSYSA-N	252.230	-0.147	5	40	CBBB	
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCOCC1	3455405	HQNZXSKAMBSQCH-UHFFFAOYSA-N	267.241	-0.385	5	40	CBBB	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCN)n1	12446632	IGCIZPFQZFGMKU-UHFFFAOYSA-N	295.259	-0.780	5	40	CBBB	
C[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@H]1O	4521721	YILIDCGSXCGACV-UOEMKBBDSA-N	285.252	-0.199	5	40	CBBB	
Cn1cc(NC(=O)c2c([N+](=O)[O-])cnn2C)c(C(N)=O)n1	2770816	DCYFRRIDNWQKFH-UHFFFAOYSA-N	293.243	-0.587	5	40	CBBB	
NC(=O)c1nnn(Cc2cccc([N+](=O)[O-])c2)c1N	11847550	ZRXZFTAPULHDQH-UHFFFAOYSA-N	262.229	-0.084	5	40	CBBB	
O=[N+]([O-])c1ccc(S(=O)(=O)NC2CNC2)cc1	90289346	WFPFHOTXZMHNCW-UHFFFAOYSA-N	257.271	-0.155	5	40	CBBB	
COC(=O)c1nc2nc(C)c([N+](=O)[O-])c(O)n2n1	2339996	VAEBOORLDQHDIO-UHFFFAOYSA-N	253.174	-0.167	5	40	CBBB	
Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3999214	NOKJZZUEVOXWAS-KKOKHZNYSA-N	284.268	-0.246	5	40	CBBB	biogenic
CN(C)CCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O	40398624	NWDXTOOMSILZAZ-UHFFFAOYSA-N	299.334	-0.013	5	40	CBBB	
O=c1[nH]nc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)[nH]1	97114229	ZNLSCGYRYSCNER-UHFFFAOYSA-N	277.196	-0.038	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	3999312	PJTVTWRIKMCPKR-DBIOUOCHSA-N	270.241	-0.554	5	40	CBBB	biogenic
O=C1NC(=O)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1	104095676	GZVWCDRVKPNCII-UHFFFAOYSA-N	292.207	-0.485	5	40	CBBB	
Cn1nc([N+](=O)[O-])nc1N(CCC(=O)O)[N+](=O)[O-]	59922922	URKJFPZCCJFQPZ-UHFFFAOYSA-N	260.166	-0.804	5	40	CBBB	
Nc1c([N+](=O)[O-])ccc2c1=[N+]([O-])C1(CCCCC1)[N+]=2[O-]	19228247	SIZVAZQGTJMWID-UHFFFAOYSA-N	278.268	-0.171	5	40	CBBB	
O=C(CO)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O	725438631	UOGAAQWEBJJSAT-VIFPVBQESA-N	268.225	-0.301	5	40	CBBB	
NS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCNCC2)s1	4286985	HQYILIGGLRWEOU-UHFFFAOYSA-N	292.342	-0.287	5	40	CBBB	
Cn1c([N+](=O)[O-])cnc1CN1CCN(CCO)CC1	1585079	HFDSCTCNNRNJIE-UHFFFAOYSA-N	269.305	-0.562	5	40	CBBB	in-vitro
CN1CCN(c2nc(NCCO)nc(N)c2[N+](=O)[O-])CC1	5215224	LASBDSGSRXMCJQ-UHFFFAOYSA-N	297.319	-0.877	5	40	CBBB	
NC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	87589864	HRWZQOYOIGCMIX-UHFFFAOYSA-N	257.271	-0.074	5	40	CBBB	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(N)=O)n1	21451454	FUJHWMPYANFVDA-UHFFFAOYSA-N	252.190	-0.370	5	40	CBBB	
CS(=O)(=O)c1ccc(NC(=O)CO)c([N+](=O)[O-])c1	6935662	ZWUKYSBTNHSJFC-UHFFFAOYSA-N	274.254	-0.071	5	40	CBBB	
Cn1c(=O)c2c(=O)n3ccccc3nc2n(C)c1=O	1582775	LFKZNHUWMUYRRJ-UHFFFAOYSA-N	258.237	-0.755	5	40	CBBB	
C[N+](C)(C)CCO[P@](=O)(O)OC[C](O)CO	1560408744	LUMODLGNTFPFOS-UHFFFAOYSA-O	257.223	-0.277	5	40	CBBB	
NC(=O)Cn1nc([N+](=O)[O-])nc1Br	4697407	IYRSLTUSSQYHDF-UHFFFAOYSA-N	250.012	-0.566	5	40	CBBB	
Nc1nc(NC[C@@H]2CCCO2)nc(NCCO)c1[N+](=O)[O-]	5025574	CKGBPZCRJULSOR-ZETCQYMHSA-N	298.303	-0.038	5	40	CBBB	
Cn1nccc1C(=O)NCCn1cc([N+](=O)[O-])cn1	2778203	IEXIGPKBFCJLIM-UHFFFAOYSA-N	264.245	-0.045	5	40	CBBB	
Nc1nc(NCCO)nc(N2CCCC2)c1[N+](=O)[O-]	5050667	FRXAZSOTCUORLL-UHFFFAOYSA-N	268.277	-0.029	5	40	CBBB	
CCOC(=O)C[S@@](=O)c1c([N+](=O)[O-])ncn1C	5502030	HQIFIQHWANRBQR-KRWDZBQOSA-N	261.259	-0.001	5	40	CBBB	
CN(C)C(=O)CN1CCN(c2c([N+](=O)[O-])ncn2C)CC1	57541968	OTGVOBKDMKYVME-UHFFFAOYSA-N	296.331	-0.462	5	40	CBBB	
O=[N+]([O-])C(Cl)(CN1CCOCC1)CN1CCOCC1	31924710	ADWHRTQMFGIWSM-UHFFFAOYSA-N	293.751	-0.137	5	40	CBBB	
CC(=O)CCn1nc([N+](=O)[O-])nc1-c1n[nH]c(N)n1	16138982	XZDDAYDDADBXNF-UHFFFAOYSA-N	266.221	-0.467	5	40	CBBB	
Cn1nccc1CNC(=O)Cn1cc([N+](=O)[O-])cn1	374765	ISZBDFFQRUDWAH-UHFFFAOYSA-N	264.245	-0.159	5	40	CBBB	
COC(=O)C[C@H]1C(=O)NCCN1c1ccc([N+](=O)[O-])cn1	25370321	LSJWQPCQXVLLHJ-VIFPVBQESA-N	294.267	-0.142	5	40	CBBB	
NC(=O)c1cc([N+](=O)[O-])cn(CC(=O)N2CCC2)c1=O	31812848	AIQXKDDJGQWMBM-UHFFFAOYSA-N	280.240	-0.912	5	40	CBBB	
O=NN1CC[N+]2(CC1)CC[N+]1(CCN(N=O)CC1)CC2	5377009	ALNJWJWLYKXHNL-UHFFFAOYSA-N	284.364	-0.372	5	40	CBBB	
O=[N+]([O-])c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4179501	AVYBYOVKUDKGEY-ZDCRXTMVSA-N	270.241	-0.554	5	40	CBBB	
COc1ccc(C(=O)OCC(=O)NC(N)=O)cc1[N+](=O)[O-]	3564704	NECVPSLUDCGOFP-UHFFFAOYSA-N	297.223	-0.045	5	40	CBBB	
O=C(O)[C@@H](O)[C@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	5409226	NEGBSIRTXXENFS-YUMQZZPRSA-N	267.197	-0.050	5	40	CBBB	
CCOC(=O)Cn1nc([N+](=O)[O-])nc1N1CCOCC1	30823059	LHYPZRCZDIWNDF-UHFFFAOYSA-N	285.260	-0.414	5	40	CBBB	
O=[N+]([O-])c1ccccc1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	71789687	YPQCLGUTGDQYNI-APHKKCJPSA-N	271.225	-0.587	5	40	CBBB	in-vitro
O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CNC1	90289348	AVUSXHQFUXBPJT-UHFFFAOYSA-N	257.271	-0.155	5	40	CBBB	
O=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1	22457159	RQPDQJJUBQMXKP-UHFFFAOYSA-N	285.281	-0.285	5	40	CBBB	
CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCOCC2)N1C	3189995	ZIDXQQGFZWIOJQ-UHFFFAOYSA-N	299.287	-0.235	5	40	CBBB	
C[C@@H]1O[C@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	245380127	RXTKATNMEMTCKK-CAXGQTPXSA-N	284.268	-0.166	5	40	CBBB	
C[C@H](C(=O)O)C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	77303072	XROYFEWIXXCPAW-SFYZADRCSA-O	262.282	-0.200	5	40	CBBB	endogenous,in-man
O=C(Cc1cccc([N+](=O)[O-])c1)NCCc1n[nH]c(=O)[nH]1	75093028	YNQGRIGWIPVLHU-UHFFFAOYSA-N	291.267	-0.092	5	40	CBBB	
COC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1	2536965	GLKSPJCMKJXCRX-UHFFFAOYSA-N	252.190	-0.325	5	40	CBBB	
C[N+]1(CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@@H]3SC2)CCCC1	38316469	IIVPIDBZUUAWTF-SKDRFNHKSA-O	298.388	-0.192	5	40	CBBB	
C[C@@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	3898637	SNDWCHJOMVSETA-NPIRLYGUSA-N	284.268	-0.166	5	40	CBBB	
Cc1ccc([N+](=O)[O-])cc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	3897839	FFXFFAHBRXFFAV-KKOKHZNYSA-N	284.268	-0.246	5	40	CBBB	
O=[N+]([O-])c1ccc(N[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1	3999013	VNKDLWYBNIBMEY-MMWGEVLESA-N	270.241	-0.554	5	40	CBBB	biogenic
Cn1c(=O)c2c(ncn2CC[N+](C)(C)C)n(C)c1=O	1652971	LZERAKZNFZLJOI-UHFFFAOYSA-N	266.325	-0.860	5	40	CBBB	
Cc1nn(CC(=O)N2CCOCC2)cc1[N+](=O)[O-]	2779003	RTOURNWBRVCMEL-UHFFFAOYSA-N	254.246	-0.041	5	40	CBBB	
COc1ccc(C(NC(N)=O)NC(N)=O)cc1[N+](=O)[O-]	98086389	OXSYHLQAQOJYCF-UHFFFAOYSA-N	283.244	-0.061	5	40	CBBB	
NC1=NS(=O)(=O)N=C(N)C1=Cc1ccc([N+](=O)[O-])o1	16958220	XEORIUZUCHZWMP-UHFFFAOYSA-N	285.241	-0.456	5	40	CBBB	
CNc1nc(N2CCN(C)CC2)nc(N)c1[N+](=O)[O-]	4123426	PKHLXUFAZRWDCB-UHFFFAOYSA-N	267.293	-0.240	5	40	CBBB	
C[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O	13537410	YILIDCGSXCGACV-LTVFLDSHSA-N	285.252	-0.199	5	40	CBBB	
NC(=O)C[C@@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1	64219502	SWLBJCDHUQDWGJ-SECBINFHSA-N	267.241	-0.159	5	40	CBBB	
O=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	135497	PJTVTWRIKMCPKR-ZDCRXTMVSA-N	270.241	-0.554	5	40	CBBB	
O=[N+]([O-])c1cccc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc12	4963176	PXAQQSLSQBCJFG-QCNOEVLYSA-N	295.251	-0.444	5	40	CBBB	
N=C(Nc1ncccc1[N+](=O)[O-])N1CCN(CCO)CC1	225245534	JEMDVIJDRSPHOS-UHFFFAOYSA-N	294.315	-0.054	5	40	CBBB	
C[C@@H](O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1	35119261	FFYUJAUOXUZUCC-ZCFIWIBFSA-N	276.270	-0.041	5	40	CBBB	
Nc1ncnc(N[C@@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-]	3912726	UTLVLTDCBRBJEC-RXMQYKEDSA-N	273.274	-0.434	5	40	CBBB	
O=C1CN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CCN1	178613567	UQBPDIHFVWTNOW-UHFFFAOYSA-N	299.308	-0.144	5	40	CBBB	
O=C1C[C@@H](n2cc([N+](=O)[O-])c([N+](=O)[O-])n2)[C@@H]2CO[C@@H]1O2	100668406	AANJJXCZZXZXOS-KQCJRIFOSA-N	284.184	-0.045	5	40	CBBB	
N=C(N)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1	13808146	FWMVNDTWIJETQQ-UHFFFAOYSA-N	259.247	-0.729	5	40	CBBB	
COC(=O)CCCNC(=O)Cn1cnc([N+](=O)[O-])c1	12777145	HNNACPXHXKUQHL-UHFFFAOYSA-N	270.245	-0.139	5	40	CBBB	
O=C(Cn1cc(Cl)c([N+](=O)[O-])n1)N1CCNCC1	19957681	UTWWSSASUSXVAN-UHFFFAOYSA-N	273.680	-0.124	5	40	CBBB	
CC/C=c1\[nH]c(=O)/c(=C\c2ccc([N+](=O)[O-])cc2)[nH]c1=O	104203189	DJNUJEQJHKYEHT-KBHQGDGFSA-N	287.275	-0.009	5	40	CBBB	
Cn1ncc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1C(=O)O	2735545	BMIOBAAOVALMBD-UHFFFAOYSA-N	294.227	-0.138	5	40	CBBB