smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)N(C)C	587646730	JAAUHGLSMSGPPR-UHFFFAOYSA-N	247.254	2.086	5	1	BEBF	
CC(=O)Oc1cc([N+](C)(C)C)ccc1C	13605080	VUELVPNZILZURJ-UHFFFAOYSA-N	208.281	2.117	5	1	BEBF	
OCC[n+]1c2ccccc2cc2ccccc21	169337973	IASTZUIGNPGBKC-UHFFFAOYSA-N	224.283	2.273	5	1	BEBF	
Cc1ccc(-n2cnc([N+](=O)[O-])c2)cc1C	95577209	YGODQZGGAWGALL-UHFFFAOYSA-N	217.228	2.397	5	1	BEBF	
[O-][n+]1cc2c3c(ccc2c2ccccc21)OCO3	40863845	HABYBADUFUTYCE-UHFFFAOYSA-N	239.230	2.355	5	1	BEBF	
CC(C)C=C[C@H](O)[C@@H](Cc1ccccc1)[N+](=O)[O-]	2356858089	LMZZDULMEREUDZ-KGLIPLIRSA-N	249.310	2.448	5	1	BEBF	
CC(C)(C)SC(=O)OCC[N+](C)(C)C	26823343	HZKGABRDJWAJTG-UHFFFAOYSA-N	220.358	2.361	5	1	BEBF	
c1cnc2ccc3nc4ncccc4n3c2c1	72175446	BRMCXUWZNXYTMR-UHFFFAOYSA-N	220.235	2.431	5	1	BEBF	
C[C@H]1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1	1857623194	FIPKCEKPLFDUTJ-QMMMGPOBSA-N	233.223	2.314	5	1	BEBF	
Nc1nc2ccc3cc(Cl)ccc3c2c(=O)[nH]1	13832387	LJWDJIUUAKRHQJ-UHFFFAOYSA-N	245.669	2.312	5	1	BEBF	
C[C@H]1N=N[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]	169718369	WEZIUYAQFWBUQZ-FKTZTGRPSA-N	205.217	2.227	5	1	BEBF	
Cc1noc(C)c1Cc1ccc([N+](=O)[O-])o1	2601431	WDGAHIXYAUUJDO-UHFFFAOYSA-N	222.200	2.383	5	1	BEBF	
CC[C@H](C)C(=O)OC[N@+]1(C)CCC[C@@H]1C	253647978	UVXKUJXYXSGEAJ-GVXVVHGQSA-N	214.329	2.162	5	1	BEBF	
CSc1nc2nc3ccccc3cc2c(=O)[nH]1	29131807	WFXBIXSUPHTPFX-UHFFFAOYSA-N	243.291	2.193	5	1	BEBF	
CC[C@@H](C)C(=O)OC[N+]12CCC(CC1)CC2	27526638	XSDCQXYYMLOPIZ-LKSINWNRSA-N	226.340	2.164	5	1	BEBF	
CC(C)(CC[N+](C)(C)C)N(Cl)Cl	68205012	KNPILDOVPCVQTM-UHFFFAOYSA-N	214.160	2.471	5	1	BEBF	
C[C@]1(O)[C@@]2(c3ccccc3)CCC[N@@+]1(C)CC2	254081284	YGYUQTZBAADAQV-JYJNAYRXSA-N	232.347	2.277	5	1	BEBF	
O=c1[nH]c2c(nc3ccccn32)c2ccccc12	34161278	ZQOPGDMQHHFSBA-UHFFFAOYSA-N	235.246	2.329	5	1	BEBF	
O=c1ccc2c([N+](=O)[O-])c3ccoc3c(O)c2o1	64560469	JEAWWKQBMKUUAL-UHFFFAOYSA-N	247.162	2.153	5	1	BEBF	
COc1ccc2c(c1)cc(/C=C/[N+](=O)[O-])n2C	1857617793	OCBNKFIYGWYICX-AATRIKPKSA-N	232.239	2.434	5	1	BEBF	
Sc1nc2ccccc2c2cccc[n+]12	102196355	UHLQCWJMWNTQNR-UHFFFAOYSA-O	213.285	2.262	5	1	BEBF	
O=c1cnc2c(Cl)c3ncccc3cc2[nH]1	653835480	XTUKCTYVDBWSAH-UHFFFAOYSA-N	231.642	2.125	5	1	BEBF	
NCc1cccc2cc3cccc(CN)c3nc12	5845713	MSWWUTGOZYZCRT-UHFFFAOYSA-N	237.306	2.305	5	1	BEBF	
CCOc1cccc(CC[N+](C)(C)C)c1	1772578636	FLIPUKBBBKLUAC-UHFFFAOYSA-N	208.325	2.334	5	1	BEBF	
CN(C)c1ccc2c(c1)[nH]c(=O)c1cccnc12	169705874	ZOQUZXMMXHAPIU-UHFFFAOYSA-N	239.278	2.142	5	1	BEBF	
Cc1ccc([N+](=O)[O-])c2nc(O)ccc12	1857644197	RBNCMKNAJFRTBI-UHFFFAOYSA-N	204.185	2.157	5	1	BEBF	
Oc1cc2cccc[n+]2c2ccc(F)cc12	100999251	VWWPQRFTPFCIDS-UHFFFAOYSA-O	214.219	2.423	5	1	BEBF	
CC(C)Oc1c2cc([N+](=O)[O-])ccc2nn1C	95578874	MYAULEBFBMHGQO-UHFFFAOYSA-N	235.243	2.269	5	1	BEBF	
C[C@H]1O[C@H]2CCCC[C@@]23CCC[N+]1([O-])C3	14708587	LWVOWKXWHFNTLO-VHGBLZLWSA-N	211.305	2.400	5	1	BEBF	
CC[C@H](C)C(=O)OC[N@@+]1(C)CCC[C@H]1C	253647973	UVXKUJXYXSGEAJ-DMDPSCGWSA-N	214.329	2.162	5	1	BEBF	
N[C@@H]1CC[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)C1	587247317	PAOUTGXKKBRYRB-JGVFFNPUSA-N	246.270	2.066	5	1	BEBF	
O=C(CN1[CH]C=CC=C1)c1ccccc1[N+](=O)[O-]	2356868036	SEOGOBDOAFNAHT-UHFFFAOYSA-N	243.242	2.325	5	1	BEBF	
C[N+]1(C)CCN(c2ccc(Cl)cc2)CC1	13470071	YJTXHRYTXLIQOJ-UHFFFAOYSA-N	225.743	2.236	5	1	BEBF	
O=N[CH-]c1ccc(N2CCCC2)c([N+](=O)[O-])c1	169690716	NGUXYQATWUIIAM-UHFFFAOYSA-N	234.235	2.471	5	1	BEBF	
Cc1cc(C)c2ccc3nc(N)[nH]c(=O)c3c2c1	13832400	VLRQZZCQFUBRDA-UHFFFAOYSA-N	239.278	2.275	5	1	BEBF	
CC1(C)CCC[C@]12CCN1CC[C@H]([N+](=O)[O-])[C@H]12	105344429	OHLDARYZKQCYIP-GMXVVIOVSA-N	238.331	2.306	5	1	BEBF	
CC1=CN(Cc2ccccc2[N+](=O)[O-])[C](N)C=C1	2356850222	QGZFXCIZKKQTGJ-UHFFFAOYSA-N	244.274	2.319	5	1	BEBF	
O=[N+]([O-])c1cn(-c2ccccc2Cl)cn1	13233791	IOSHGJJKPKENCF-UHFFFAOYSA-N	223.619	2.434	5	1	BEBF	
CC1=C[C@H](c2ccccc2[N+](=O)[O-])NC(=S)N1	473137312	XWBDLWZCHDMKEW-SECBINFHSA-N	249.295	2.017	5	1	BEBF	
C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(C)C	26726018	FNHYREFOVAJIMP-VIFPVBQESA-N	208.261	2.087	5	1	BEBF	
O=C1CCCC[C-]1C(=O)c1ccccc1[N+](=O)[O-]	169717383	TZDDSLYZWIHTGR-UHFFFAOYSA-N	246.242	2.495	5	1	BEBF	
CC[N@@+]1(C)CCc2cc(OC)c(OC)cc2C1	261306941	NDAASFPOUXRTNV-HNNXBMFYSA-N	236.335	2.226	5	1	BEBF	
O=[N+]([O-])c1cccc2nc(C3=COCC3)[nH]c12	586914075	ZJCPINKWNOAPFU-UHFFFAOYSA-N	231.211	2.232	5	1	BEBF	
O=[N+]([O-])c1cn(-c2cc(F)ccc2F)cn1	95578930	QWBLJPCFVGCAKC-UHFFFAOYSA-N	225.154	2.059	5	1	BEBF	
C[C@@H]1N=N[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]	169718368	WEZIUYAQFWBUQZ-UJNFCWOMSA-N	205.217	2.227	5	1	BEBF	
C[C@@H]1O[C@H]1c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	586917898	XZFPAVVRZFJOHZ-AJAUBTJJSA-N	237.190	2.070	5	1	BEBF	
O=C1CCCC[C@@H]1[C@@H](O)c1ccccc1[N+](=O)[O-]	34547087	CQUCPYRFCCLXKV-GWCFXTLKSA-N	249.266	2.388	5	1	BEBF	
O=[N+]([O-])c1cn(-c2cc(F)cc(F)c2)cn1	95576101	SMGYBNCBEXASAM-UHFFFAOYSA-N	225.154	2.059	5	1	BEBF	
O=[N+]([O-])c1ccc2c(c1)CN[C@@H](C(F)(F)F)C2	13686931	AZEWYBRFBDWZGW-SECBINFHSA-N	246.188	2.171	5	1	BEBF	
C[C@@]1(O)[C@]2(c3ccccc3)CCC[N+]1(C)CC2	5813413	YGYUQTZBAADAQV-YGFGXBMJSA-N	232.347	2.277	5	1	BEBF	
O=c1c2c(O)cccc2oc2c(O)ccc(O)c12	14821998	FZGXQKPWMQWRGW-UHFFFAOYSA-N	244.202	2.063	5	1	BEBF	
CCCc1nc(O)c2scc([N+](=O)[O-])c2n1	1857570731	JHUSNYUQVWBZDM-UHFFFAOYSA-N	239.256	2.258	5	1	BEBF	
O=[N+]([O-])c1ccc(OCCCc2c[nH]cn2)cc1	13813081	CULYROOVESWQEH-UHFFFAOYSA-N	247.254	2.330	5	1	BEBF	
O=NN1[C@H]2CC[C@@H]1c1ccc([N+](=O)[O-])cc12	71296779	IVBUVPGBVVGOQQ-ZJUUUORDSA-N	219.200	2.468	5	1	BEBF	
CC(C)=CC[N+]12CCC[C@@H]1[C@@H](C(=O)O)CC2	14850308	SEQFLUHCWYJYBN-KTYPHDMWSA-O	224.324	2.036	5	1	BEBF	
COC1=CC(=O)O[C@@H](c2cccc([N+](=O)[O-])c2)C1	143424483	VNEQZOWJKPZZFP-LLVKDONJSA-N	249.222	2.113	5	3	BEBF	
CCN1CC[N@@+](C)(CC)Cc2ccccc21	256006112	VDJORYMTZYKGRO-MRXNPFEDSA-N	219.352	2.493	5	1	BEBF	
OCc1cc(O)c2nc3c(O)cccc3cc2c1	299859480	HZTVODDCPZODHQ-UHFFFAOYSA-N	241.246	2.292	5	1	BEBF	
Cc1[nH]c(=S)nc2c1c(=O)[nH]c1ccccc12	64549918	KYMKOZKBGJLXQR-UHFFFAOYSA-N	243.291	2.442	5	1	BEBF	
C[N+]12CC[C@@H](C1)[C@@]1(CC(c3ccccc3)=NO1)C2	169356856	REZGQUOWFNPBPI-GZJFXKPMSA-N	243.330	2.030	5	1	BEBF	
NC1=Nc2cc([N+](=O)[O-])ccc2[C@H]2CCC[C@@H]12	13817934	WQTRMDXJCJBMSG-PSASIEDQSA-N	231.255	2.481	5	1	BEBF	
O=NN1[C@@H]2C=C[C@@H]1c1cc([N+](=O)[O-])ccc12	102840916	NFNCRPOYVHAMLS-NXEZZACHSA-N	217.184	2.244	5	1	BEBF	
O=C(O)c1cc([N+](=O)[O-])cc2c1NCCCC2	29312092	KOBOCPGJSQUOKQ-UHFFFAOYSA-N	236.227	2.041	5	1	BEBF	
Cc1cccc2nc3cccc(C(N)=O)c3nc12	27979414	FXVNOBHHTGCEQM-UHFFFAOYSA-N	237.262	2.190	5	1	BEBF	
C/C=C(\C)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)[O-]	100822355	VNARLHBYSZUQEN-VMOUGCHWSA-N	239.315	2.134	5	1	BEBF	endogenous,in-man
O=C(O)c1cccc2nc3cccc(O)c3nc12	14502707	JJPQCDNDBJIHKR-UHFFFAOYSA-N	240.218	2.187	5	1	BEBF	
CC[C@H](C)C(=O)OC[N+]12CCC(CC1)CC2	27526640	XSDCQXYYMLOPIZ-DCBWTQNWSA-N	226.340	2.164	5	1	BEBF	
O=c1c2cc(O)ccc2oc2c(O)cc(O)cc12	196936087	ZCDBFCHEVRRYJT-UHFFFAOYSA-N	244.202	2.063	5	1	BEBF	
O=C1CCCC[C@H]1[C@H](O)c1ccccc1[N+](=O)[O-]	40937740	CQUCPYRFCCLXKV-ZWNOBZJWSA-N	249.266	2.388	5	1	BEBF	
CC1(C)CC(=O)Nc2cc([N+](=O)[O-])ccc2N1	103178932	LXGAKGYARPRFGD-UHFFFAOYSA-N	235.243	2.128	5	1	BEBF	
O=c1c2ccccc2nc2c(F)cc(F)cn12	1857632751	MAFVLKCFIPVRJX-UHFFFAOYSA-N	232.189	2.126	5	1	BEBF	
O=c1nc(-c2ccccc2[N+](=O)[O-])ss1	95587974	FPOBOAUNNRYWDU-UHFFFAOYSA-N	240.265	2.140	5	1	BEBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CCN(C)C	587646840	LJWWENXEUUCBFL-UHFFFAOYSA-N	247.298	2.489	5	1	BEBF	
C[C@@]1(O)[C@@]2(c3ccccc3)CCC[N@+]1(C)CC2	254081286	YGYUQTZBAADAQV-OWCLPIDISA-N	232.347	2.277	5	1	BEBF	
Cc1ccc(-n2cnc([N+](=O)[O-])c2)c(C)c1	95572956	RCGNAUXQXUAASA-UHFFFAOYSA-N	217.228	2.397	5	1	BEBF	
CC[C@@H](C)C(=O)OC[N+]1(C)CCC[C@@H]1C	27526198	UVXKUJXYXSGEAJ-ILWADHIDSA-N	214.329	2.162	5	1	BEBF	
CC(C)(Cl)c1nc2cncc([N+](=O)[O-])c2[nH]1	587007617	HASJEDVDUKSECF-UHFFFAOYSA-N	240.650	2.340	5	1	BEBF	
O=[N+]([O-])c1cccc2c3c(ccc12)CCNC3	28712984	AQGRGHFKPGGMDL-UHFFFAOYSA-N	228.251	2.394	5	1	BEBF	
CC(C)(C[N+](C)(C)C)N(Cl)Cl	42966718	CUSYOOGFDQZIGO-UHFFFAOYSA-N	200.133	2.081	5	1	BEBF	
C[N+]12CC[C@H](C1)[C@]1(CC(c3ccccc3)=NO1)C2	73162983	REZGQUOWFNPBPI-LYFVRQJISA-N	243.330	2.030	5	1	BEBF	
CSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	169332059	WNFNKTDYYOOWIS-UHFFFAOYSA-N	228.229	2.366	5	1	BEBF	
CC(C)[C@@](C)(O)c1nc2ccc([N+](=O)[O-])cc2[nH]1	586892936	YJXWCIIBVCRPMJ-GFCCVEGCSA-N	249.270	2.335	5	1	BEBF	
O=[N+]([O-])c1ccc2nc(C3=COCC3)[nH]c2c1	586913118	MWGQMCCJYSUHBP-UHFFFAOYSA-N	231.211	2.232	5	1	BEBF	
O=[N+]([O-])c1cnc2[nH]c(C=C3CCC3)nc2c1	587964629	FAJWTOZPXVYBLZ-UHFFFAOYSA-N	230.227	2.433	5	1	BEBF	
C[N+]1(CCO)CCC(c2ccccc2)CC1	28235916	AULNTOCWDZOTAB-UHFFFAOYSA-N	220.336	2.003	5	1	BEBF	
O=C(O)c1ccc(O)c2nc3ccccc3nc12	14502698	FTPQQTMOIZXREL-UHFFFAOYSA-N	240.218	2.187	5	1	BEBF	
C/C=C(\C)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)[O-]	238757290	VNARLHBYSZUQEN-PBKAXYKNSA-N	239.315	2.134	5	1	BEBF	
CC1=C[C@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1	473136740	UQYDGGZNJDLQII-SNVBAGLBSA-N	249.295	2.017	5	1	BEBF	
COc1cccc2c1CC[C@H]([N+](C)(C)C)C2	1772582170	SBYHPKJFQKOMSA-LBPRGKRZSA-N	220.336	2.259	5	1	BEBF	
CC(=O)Nc1nc2cccc([N+](=O)[O-])c2s1	6996000	ZSAWZURPOGGWMY-UHFFFAOYSA-N	237.240	2.163	5	3	BEBF	
c1ccc2c3nn4cnnc4sc-3cc2c1	72117024	JQMVEOCZKLBLBL-UHFFFAOYSA-N	226.264	2.444	5	1	BEBF	
O=[N+]([O-])c1ccc2[nH]c(-c3ccc[nH]3)nc2c1	98085469	YNJIISOYKIYRQS-UHFFFAOYSA-N	228.211	2.466	5	1	BEBF	
Nc1ccc2nc3c(C(=O)O)cccc3nc2c1	13356445	LWMWOMSTCPLORC-UHFFFAOYSA-N	239.234	2.063	5	1	BEBF	
C[C@]1(O)[C@@]2(c3ccccc3)CCC[N@+]1(C)CC2	254081282	YGYUQTZBAADAQV-HRCADAONSA-N	232.347	2.277	5	1	BEBF	
Cc1ccc2nc3c(C(N)=O)cccc3nc2c1	27981658	IUEFEUVRIAOTRQ-UHFFFAOYSA-N	237.262	2.190	5	1	BEBF	
O=[N+]([O-])c1ccc2c(c1)CN[C@H](C(F)(F)F)C2	13686926	AZEWYBRFBDWZGW-VIFPVBQESA-N	246.188	2.171	5	1	BEBF	
Cn1c([N+](=O)[O-])cnc1/C=C/c1ccco1	40980201	NWVMZFWCENIGSN-SNAWJCMRSA-N	219.200	2.092	5	1	BEBF	
C[n+]1c2ccccc2cc2c(N)cccc21	5764922	UHPOBXVVPHFNOD-UHFFFAOYSA-O	209.272	2.400	5	1	BEBF	
Cc1c([N+](=O)[O-])cc(N=O)cc1[N+](=O)[O-]	59067134	CNEZUBNNRCSZMT-UHFFFAOYSA-N	211.133	2.209	5	1	BEBF	in-vitro
Cc1ccc(CCc2ncc([N+](=O)[O-])n2C)cc1	40428914	OIMUZKBHPJMRFT-UHFFFAOYSA-N	245.282	2.422	5	1	BEBF	
C[N@+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3	1772619774	BRBLJSQMZKRBEG-IUODEOHRSA-N	232.303	2.253	5	1	BEBF	
O=[N+]([O-])c1cn(-c2cccc(F)c2F)cn1	95572358	ZDGZCSLLEMSNFG-UHFFFAOYSA-N	225.154	2.059	5	1	BEBF	
O=[N+]([O-])c1ccc2c(c1)CNCCCC2	27548529	LZEBANUMQIOVME-UHFFFAOYSA-N	206.245	2.021	5	1	BEBF	
C[N@@+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3	1772601817	BRBLJSQMZKRBEG-WFASDCNBSA-N	232.303	2.253	5	1	BEBF	
O=NN1[C@H]2C=C[C@@H]1c1cc([N+](=O)[O-])ccc12	71318401	NFNCRPOYVHAMLS-VHSXEESVSA-N	217.184	2.244	5	1	BEBF	
O=[N+]([O-])c1cn(-c2ccc(F)c(F)c2)cn1	95578287	DFAYQMCYIQSNEC-UHFFFAOYSA-N	225.154	2.059	5	1	BEBF	
O=[N+]([O-])c1cncc2nc(C=C3CCC3)[nH]c12	587965138	OITSMIRQHCAPQZ-UHFFFAOYSA-N	230.227	2.433	5	1	BEBF	
Nc1cc(=O)n2c3ccccc3c3ccnc1c32	40392132	VOHOZAFKJLJQPY-UHFFFAOYSA-N	235.246	2.021	5	1	BEBF	
O=C(O)c1cccc2nc3c(O)cccc3nc12	14502701	QXWUQPXBVUWEOH-UHFFFAOYSA-N	240.218	2.187	5	1	BEBF	
C/C(N=O)=C1/C=C(c2ccccc2[N+](=O)[O-])NO1	209982826	JCEGPZPLJPSAPC-YRNVUSSQSA-N	247.210	2.468	5	3	BEBF	
C[N@+]12CC[C@@H](C1)[C@]1(CC(c3ccccc3)=NO1)C2	254120120	REZGQUOWFNPBPI-QRTARXTBSA-N	243.330	2.030	5	1	BEBF	
CCOC(=O)/C=C\Oc1cccc([N+](=O)[O-])c1	49803010	CNKOVTRYZYHMHS-SREVYHEPSA-N	237.211	2.050	5	1	BEBF	
O=c1c2c([nH]c3cc([N+](=O)[O-])ccc13)CCCC2	72108552	ZTZRBCNMEDLOAW-UHFFFAOYSA-N	244.250	2.315	5	1	BEBF	
C[C@@H]1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1	1857623193	FIPKCEKPLFDUTJ-MRVPVSSYSA-N	233.223	2.314	5	1	BEBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1N(C)C	587646510	DLHCRHNKUMKASL-UHFFFAOYSA-N	219.244	2.451	5	1	BEBF	
COc1ccc(N)c2[nH]c3ccccc3c(=O)c12	58603071	RLSVMXGDBRUYDQ-UHFFFAOYSA-N	240.262	2.272	5	1	BEBF	
O=C1C=CC[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)O1	90648085	UANUUUGGDKRWDE-LZGFCCKTSA-N	245.234	2.480	5	1	BEBF	
Cc1cc(OC(=S)N(C)C)ccc1[N+](=O)[O-]	103173338	GNOIARBGNCHSDR-UHFFFAOYSA-N	240.284	2.129	5	1	BEBF	
O=NN1[C@H]2C=C[C@H]1c1cc([N+](=O)[O-])ccc12	102840912	NFNCRPOYVHAMLS-UWVGGRQHSA-N	217.184	2.244	5	1	BEBF	
Nc1ncnc2c1sc1nc3ccccc3n12	13219024	OJXSBPHOWSWSAT-UHFFFAOYSA-N	241.279	2.074	5	1	BEBF	
CCCOc1c2cc([N+](=O)[O-])ccc2nn1C	95577715	HYDHZTQROUASHC-UHFFFAOYSA-N	235.243	2.270	5	1	BEBF	
CC(C)C=C[C@@H](O)[C@H](Cc1ccccc1)[N+](=O)[O-]	2356858090	LMZZDULMEREUDZ-UONOGXRCSA-N	249.310	2.448	5	1	BEBF	
CCC/N=c1\c([N+](=O)[O-])c(O)oc2ccccc12	104066329	ZUNVQVOUUPMADK-RAXLEYEMSA-N	248.238	2.357	5	1	BEBF	
C[C@@]1(O)[C@@]2(c3ccccc3)CCC[N+]1(C)CC2	1618263	YGYUQTZBAADAQV-YSPPHNQVSA-N	232.347	2.277	5	1	BEBF	
O=[N+]([O-])c1cccc(C2=NO[C@H]3CCC[C@@H]23)c1	5808544	HYXSUUJIDDVYQH-MNOVXSKESA-N	232.239	2.498	5	1	BEBF	
Cc1cc([N+](=O)[O-])ccc1Cn1ccnc1	40465840	SDWXRYIAMVYSNC-UHFFFAOYSA-N	217.228	2.148	5	1	BEBF	
CC[C@H](O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	586900923	OIWXCNGDESGYGF-VIFPVBQESA-N	239.206	2.054	5	1	BEBF	
O=Cc1cc(-c2ccoc2)cc([N+](=O)[O-])c1O	169699635	ABGZDUWPLHUYRB-UHFFFAOYSA-N	233.179	2.373	5	1	BEBF	
CC(C)[C@](C)(O)c1nc2cccc([N+](=O)[O-])c2[nH]1	586892368	WWSMRYKZNAPLCT-LBPRGKRZSA-N	249.270	2.335	5	1	BEBF	
CCc1c(C)c([N+](=O)[O-])c2ccccc2[n+]1[O-]	5956009	JVPFKNQZFFMUFJ-UHFFFAOYSA-N	232.239	2.252	5	1	BEBF	
Cc1cc([N+](=O)[O-])c2nc(O)ccc2c1	1857630859	QUVGXIQNQCLHOA-UHFFFAOYSA-N	204.185	2.157	5	1	BEBF	
N=c1cc2[nH]c3ccccc3sc-2cc1=O	617955663	NUYSFLDSRLUWLJ-UHFFFAOYSA-N	228.276	2.174	5	1	BEBF	
O=C(CN1[CH]C=CC=C1)c1ccc([N+](=O)[O-])cc1	2356810313	GYXUFPCNSROANK-UHFFFAOYSA-N	243.242	2.325	5	1	BEBF	
Cc1ncc([N+](=O)[O-])n1CNc1ccccc1	98084994	FVRURUMIUDKOIP-UHFFFAOYSA-N	232.243	2.169	5	1	BEBF	
Oc1cc2cccc[n+]2c2cc(F)ccc12	101378245	KDRYHPDPFFZJEB-UHFFFAOYSA-O	214.219	2.423	5	1	BEBF	
Cc1ccc2nc3cccc(C(N)=O)c3nc2c1	27985362	UGRALQNBBBYVHQ-UHFFFAOYSA-N	237.262	2.190	5	1	BEBF	
C[N+](C)(CCCC(=O)O)Cc1ccccc1	169308685	NKKMZGBDBIJIFZ-UHFFFAOYSA-O	222.308	2.128	5	1	BEBF	
CC[C@@]1(C)N(O)c2ccc([N+](=O)[O-])cc2[N+]1=O	1857616706	TXQSKRZCKONMCP-JTQLQIEISA-N	238.223	2.341	5	1	BEBF	
Cc1cccn2c(=O)c3ccccc3nc12	1857744947	XCICBFCSOOKUCL-UHFFFAOYSA-N	210.236	2.156	5	1	BEBF	
c1ccc2c(c1)c1c(c3ccccc32)=NCN=1	27998258	VVTBXPDJAXIFOX-UHFFFAOYSA-N	218.259	2.203	5	1	BEBF	
O=[N+]([O-])c1cc2nc(C3=COCC3)[nH]c2cc1F	586913503	PLWAMJQULVBHDO-UHFFFAOYSA-N	249.201	2.371	5	1	BEBF	
O=c1c2cc(O)cc(O)c2oc2cccc(O)c12	238781340	XXEMTXIRGCEJCE-UHFFFAOYSA-N	244.202	2.063	5	1	BEBF	
CC(=O)Oc1ccc(C)c([N+](C)(C)C)c1	13605079	CKKVAQWWMPPXLE-UHFFFAOYSA-N	208.281	2.117	5	1	BEBF	
CC[N+](CC)(CC)CCCCC(=O)O	84394912	HSMKWJVHDJJMMT-UHFFFAOYSA-O	202.318	2.118	5	1	BEBF	
O=C(O)c1cc([N+](=O)[O-])c(-c2ccco2)cc1O	1857652129	MXDPMZUXPUOHQP-UHFFFAOYSA-N	249.178	2.259	5	1	BEBF	
COc1cccc2c1C[C@@H]([N+](C)(C)C)CC2	1772574268	XIVKYSIXVZBKEK-LBPRGKRZSA-N	220.336	2.259	5	1	BEBF	
CN1CC=C(Oc2cccc([N+](=O)[O-])c2)CC1	13603043	JZYKKWWNAQGSQC-UHFFFAOYSA-N	234.255	2.193	5	1	BEBF	
COc1ccc2[nH]cc(CC[N+](C)(C)[O-])c2c1	14589896	AVIICGUHIIDHRN-UHFFFAOYSA-N	234.299	2.293	5	1	BEBF	
NC(=O)c1cccc2nc3cccc(F)c3nc12	1772601400	JNMPFZVFHIJSHN-UHFFFAOYSA-N	241.225	2.021	5	1	BEBF	
Cc1ccc2c(=O)c3c(O)cc(O)cc3[nH]c2c1	5741487	PRZVHWVUXFWKSR-UHFFFAOYSA-N	241.246	2.401	5	1	BEBF	
Cc1ccc2oc3cc(=O)c(N)cc-3nc2c1	95581614	YGECNMSWFYYIDN-UHFFFAOYSA-N	226.235	2.183	5	1	BEBF	
COC1=CC(=O)O[C@H](c2cccc([N+](=O)[O-])c2)C1	143424279	VNEQZOWJKPZZFP-NSHDSACASA-N	249.222	2.113	5	3	BEBF	
Cc1cc2[nH]c([C@H](N)C3CC3)nc2cc1[N+](=O)[O-]	587255776	QWWRGRRWRWNLGN-LLVKDONJSA-N	246.270	2.189	5	1	BEBF	
O=NN1[C@@H]2CC[C@@H]1c1cc([N+](=O)[O-])ccc12	102840490	IVBUVPGBVVGOQQ-NXEZZACHSA-N	219.200	2.468	5	1	BEBF	
COc1cccc(/C=C/C[N+](C)(C)C)c1	1772586431	YMADCXDGPVSJHZ-SOFGYWHQSA-N	206.309	2.415	5	1	BEBF	
C[N+]12CC[C@@H](C1)[C@]1(CC(c3ccccc3)=NO1)C2	73162980	REZGQUOWFNPBPI-JENVPCQVSA-N	243.330	2.030	5	1	BEBF	
CC(=O)N(C)c1ccc2ncccc2c1[N+](=O)[O-]	5498696	QDFOHFUHFUIQLT-UHFFFAOYSA-N	245.238	2.126	5	1	BEBF	
CN1CC=C(Oc2ccc([N+](=O)[O-])cc2)CC1	13603041	JMYKWDANAZAHQA-UHFFFAOYSA-N	234.255	2.193	5	1	BEBF	
O=[N+]([O-])[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1c1ccco1	103131966	GJUPVGNLPWPQKP-MPKXCIJOSA-N	205.213	2.214	5	1	BEBF	
O=[N+]([O-])c1c2cccnc2c(Cl)c2n[nH]nc12	82157870	KJRCKLWHGWGKKH-UHFFFAOYSA-N	249.617	2.068	5	1	BEBF	
Cc1cccc2[nH]c3cc(O)cc(O)c3c(=O)c12	5741486	JCBDAFIHZKTUHH-UHFFFAOYSA-N	241.246	2.401	5	1	BEBF	
C[N@+]12CC[C@@H](C1)[C@@]1(CC(c3ccccc3)=NO1)C2	254120116	REZGQUOWFNPBPI-LXZKKBNFSA-N	243.330	2.030	5	1	BEBF	
C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(C)C	26726024	FNHYREFOVAJIMP-SECBINFHSA-N	208.261	2.087	5	1	BEBF	
CC[C@]1(C)N(O)c2ccc([N+](=O)[O-])cc2[N+]1=O	1857616707	TXQSKRZCKONMCP-SNVBAGLBSA-N	238.223	2.341	5	1	BEBF	
CC[C@@H]([C@H](O)c1ccccc1Cl)[N+](=O)[O-]	1660348	VZCHBEHJDCUQSD-VHSXEESVSA-N	229.663	2.429	5	1	BEBF	
CC(C)C=C[C@@H](O)[C@@H](Cc1ccccc1)[N+](=O)[O-]	2356858091	LMZZDULMEREUDZ-ZIAGYGMSSA-N	249.310	2.448	5	1	BEBF	
Nc1nc2ccc3ccc(Cl)cc3c2c(=O)[nH]1	13832389	PLRVFYBEWPHSDO-UHFFFAOYSA-N	245.669	2.312	5	1	BEBF	
CC=C(C)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)[O-]	2356468240	VNARLHBYSZUQEN-KCXRBIIJSA-N	239.315	2.134	5	1	BEBF	
COc1cccc2c1C[C@H]([N+](C)(C)C)CC2	1772574267	XIVKYSIXVZBKEK-GFCCVEGCSA-N	220.336	2.259	5	1	BEBF	
CC[N+]1(CC)CCN(c2cccc(O)c2)CC1	653793660	KAQHTPJLPAZOEY-UHFFFAOYSA-O	235.351	2.069	5	1	BEBF	
CCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1	5821286	MFJYRLRBBMJWDW-GQCTYLIASA-N	238.243	2.117	5	1	BEBF	
O=Cc1ccc2nc3cc(O)ccc3nc2c1	28125847	VWWYGSSHZOUHQB-UHFFFAOYSA-N	224.219	2.301	5	1	BEBF	
O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccco3)o2)c1	103287089	SQJGWELQWXQAGC-UHFFFAOYSA-N	246.182	2.233	5	1	BEBF	
Cn1c2ccccc2n2c3ncccc3c(=O)cc12	1861473	ZTXBZVLHPPQVJS-UHFFFAOYSA-N	249.273	2.339	5	1	BEBF	
O=c1c2cc(O)ccc2oc2c(O)ccc(O)c12	14821991	KYVAZJUXWKOQQR-UHFFFAOYSA-N	244.202	2.063	5	1	BEBF	
O=[N+]([O-])C=Cc1cccc(C=C[N+](=O)[O-])c1	2356853176	BNOSAIZTNCKEMZ-UHFFFAOYSA-N	220.184	2.181	5	1	BEBF	
C[n+]1cccc2c1nc1ccc3ccccc3n12	72105274	CNIKDXLJHJIZDB-UHFFFAOYSA-N	234.282	2.465	5	1	BEBF	
CC1(C)N(O)c2cc(F)c([N+](=O)[O-])cc2[N+]1=O	1857602344	DYKCCAXFHCEPJA-UHFFFAOYSA-N	242.186	2.090	5	1	BEBF	
O=[N+]([O-])c1cn(-c2c(F)cccc2F)cn1	95574100	UDIIEMYPPDHOPO-UHFFFAOYSA-N	225.154	2.059	5	1	BEBF	
CCC(=O)Oc1cccc([N+](C)(C)C)c1	13605082	LWTBLXRZFDITBS-UHFFFAOYSA-N	208.281	2.199	5	1	BEBF	
C[N@@+]12CC[C@@H](C1)[C@]1(CC(c3ccccc3)=NO1)C2	254120111	REZGQUOWFNPBPI-JLJPHGGASA-N	243.330	2.030	5	1	BEBF	
CC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23	653803659	FBAHIVWJPQHBDU-UHFFFAOYSA-N	249.293	2.351	5	1	BEBF	
O=Cc1cc(-c2ccco2)cc([N+](=O)[O-])c1O	169699634	QWDZBHGDQSLREK-UHFFFAOYSA-N	233.179	2.373	5	1	BEBF	
Cc1ccnc2c1c(=O)c1ccccc1n2C	1651640	LFCIHJQVGYEXJG-UHFFFAOYSA-N	224.263	2.395	5	1	BEBF	
C[N+]12CCC(CC1)[C@@H]([C@H]1Cc3ccccc3O1)C2	13740337	NVLQLYXINYEGFX-ORTQGIPQSA-N	244.358	2.477	5	1	BEBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CN(C)C	37632673	DATRRIKMRWZROI-UHFFFAOYSA-N	233.271	2.446	5	1	BEBF	
CCCCSC(=O)OCC[N+](C)(C)C	13765273	WYLOOWXXBXLTSC-UHFFFAOYSA-N	220.358	2.363	5	1	BEBF	
CC1=C[C@@H](c2ccccc2[N+](=O)[O-])NC(=S)N1	473137313	XWBDLWZCHDMKEW-VIFPVBQESA-N	249.295	2.017	5	1	BEBF	
CC(=O)Oc1cccc([N+](C)(C)C)c1C	13605077	ADCFWPUIUIMSJH-UHFFFAOYSA-N	208.281	2.117	5	1	BEBF	
C[N+]1([C@H]2OC(=O)c3ccccc32)CCCC1	40498359	ZHFWELOWTAQQAO-LBPRGKRZSA-N	218.276	2.096	5	1	BEBF	
CC1=C[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1	473136738	UQYDGGZNJDLQII-JTQLQIEISA-N	249.295	2.017	5	1	BEBF	
O=NN1[C@H]2CC[C@H]1c1cc([N+](=O)[O-])ccc12	102840485	IVBUVPGBVVGOQQ-UWVGGRQHSA-N	219.200	2.468	5	1	BEBF	
O=c1c2cccc(O)c2oc2c(O)cc(O)cc12	2356725407	NRSVUHGXJUHLMG-UHFFFAOYSA-N	244.202	2.063	5	1	BEBF	
CC(C)=CC[N+]12CCC[C@@H]1[C@H](C(=O)O)CC2	13366085	SEQFLUHCWYJYBN-QAYQGLBKSA-O	224.324	2.036	5	1	BEBF	
Cn1c2cccc(O)c2c(=O)c2c(O)cccc21	13481039	ORXYUTKYZZLPMS-UHFFFAOYSA-N	241.246	2.103	5	1	BEBF	biogenic
C[C@]1(O)[C@@]2(c3ccccc3)CCC[N+]1(C)CC2	5813415	YGYUQTZBAADAQV-KSCSMHSMSA-N	232.347	2.277	5	1	BEBF	
Cc1cccc2cc3c(=O)[nH]c(=S)[nH]c3nc12	103201629	IQYJMDXDPBRMSY-UHFFFAOYSA-N	243.291	2.442	5	1	BEBF	
Cc1oc(-c2nc3ccncc3[nH]2)cc1[N+](=O)[O-]	587269689	YWAVDEQHNWBBQP-UHFFFAOYSA-N	244.210	2.435	5	1	BEBF	
CC(=O)Nc1c(C)[nH]c2cccc([N+](=O)[O-])c12	587646961	NUUDQBTZEWZKJN-UHFFFAOYSA-N	233.227	2.343	5	1	BEBF	
C[N+]1(C)CCN(c2cccc(Cl)c2)CC1	13470055	DTYKVEZLDMEWGZ-UHFFFAOYSA-N	225.743	2.236	5	1	BEBF	
CC(C)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1	13737800	DSKKVXARQQNPSG-UHFFFAOYSA-N	249.222	2.488	5	1	BEBF	
Cc1c[nH]c2c([N+](=O)[O-])cc3cn[nH]c3c12	96910264	FCFUYGHQQBFYKX-UHFFFAOYSA-N	216.200	2.261	5	1	BEBF	
C[C@]1(O)[C@]2(c3ccccc3)CCC[N+]1(C)CC2	5813412	YGYUQTZBAADAQV-QMRHZFGWSA-N	232.347	2.277	5	1	BEBF	
O=NN1[C@H]2CC[C@@H]1c1cc([N+](=O)[O-])ccc12	71296778	IVBUVPGBVVGOQQ-VHSXEESVSA-N	219.200	2.468	5	1	BEBF	
C[C@H]1N=N[C@H](c2ccccc2)[C@@H]1[N+](=O)[O-]	169718371	WEZIUYAQFWBUQZ-SZEHBUNVSA-N	205.217	2.227	5	1	BEBF	
Nc1ccc2nc3cccc(C(=O)O)c3nc2c1	103223257	SRRRHMZQOYMYRN-UHFFFAOYSA-N	239.234	2.063	5	1	BEBF	
Cc1nc2c([nH]1)c1nc(C)[nH]c1c1nc(C)[nH]c21	13678090	UWUCIHVBCVYCBJ-UHFFFAOYSA-N	240.270	2.241	5	1	BEBF	
O=[N+]([O-])c1cncc2nc(C3=CCCC3)[nH]c12	586885558	WIPMTZRGOCHVRL-UHFFFAOYSA-N	230.227	2.433	5	1	BEBF	
O=c1c2ccc(O)cc2oc2c(O)cccc12	28456059	TYKHURSBFYCUAT-UHFFFAOYSA-N	228.203	2.357	5	1	BEBF	biogenic,in-vitro
O=C(CN1[CH]C=CC=C1)c1cccc([N+](=O)[O-])c1	2356852408	JEDKYIZPYWQUFK-UHFFFAOYSA-N	243.242	2.325	5	1	BEBF	
C/C=C(\C)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)[O-]	14767029	VNARLHBYSZUQEN-TVXFFSJLSA-N	239.315	2.134	5	1	BEBF	endogenous,in-man
COc1ccc(F)c(CC[N+](C)(C)C)c1	1772581083	HFWBDGCLOQKZOU-UHFFFAOYSA-N	212.288	2.083	5	1	BEBF	
CC[C@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1	587955068	FOVKPODTPNVNBA-LURJTMIESA-N	220.232	2.380	5	1	BEBF	
Cc1oc2c([N+](=O)[O-])cccc2c1C(=O)O	169337802	OSSXNDBHRJUVJR-UHFFFAOYSA-N	221.168	2.348	5	1	BEBF	
C/C=C(\C)C(=O)OC1C[C@@H]2CC[C@@H](C1)[N+]2(C)[O-]	100822354	VNARLHBYSZUQEN-PAGHIRCSSA-N	239.315	2.134	5	1	BEBF	endogenous,in-man
O=[N+]([O-])c1cccc(OCCCc2c[nH]cn2)c1	13580359	TYZSXOPUYXZPNQ-UHFFFAOYSA-N	247.254	2.330	5	1	BEBF	
O=[N+]([O-])c1ccc2c(c1)SN1CCCN=C21	299863575	LCYUAFBCNLDTOX-UHFFFAOYSA-N	235.268	2.068	5	1	BEBF	
Cc1ccc(NCn2c([N+](=O)[O-])cnc2C)cc1	98082995	AHOCWKDWOUJNMQ-UHFFFAOYSA-N	246.270	2.478	5	1	BEBF	
C[N+]12CCC(CC1)[C@H]([C@@H]1Cc3ccccc3O1)C2	13740336	NVLQLYXINYEGFX-PWDHUQTKSA-N	244.358	2.477	5	1	BEBF	
C[N+](C)(C)CCc1c[nH]c2ccccc12	15121221	GSEZLPZNHGYZRC-UHFFFAOYSA-N	203.309	2.417	5	1	BEBF	biogenic,in-vitro
OCC[n+]1cccc2ccc3ccccc3c21	169337969	VTOSHRPAXAHTKZ-UHFFFAOYSA-N	224.283	2.273	5	1	BEBF	
O=[N+]([O-])c1cccc(C2=NO[C@@H]3CCC[C@H]23)c1	5808542	HYXSUUJIDDVYQH-WDEREUQCSA-N	232.239	2.498	5	1	BEBF	
CC[C@H](O)c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1	586900044	ACCAVHQCQWTMDH-JTQLQIEISA-N	235.243	2.223	5	1	BEBF	
c1ccc(CCN2CC[N+]3(CCCC3)CC2)cc1	28961708	HHGZLZBTNVOHPB-UHFFFAOYSA-N	245.390	2.155	5	1	BEBF	
N[C]1SC=CN1Cc1ccccc1[N+](=O)[O-]	2356853979	TXSACVSQRNSCIW-UHFFFAOYSA-N	236.276	2.020	5	1	BEBF	
Cc1ccc2nc3[nH]c(=S)[nH]c(=O)c3cc2c1	103201626	GVUDZZXTTCJKFI-UHFFFAOYSA-N	243.291	2.442	5	1	BEBF	
CCn1c(=N)ccc2nc3ccccc3nc21	100978823	RTLMNENKMMRYGU-UHFFFAOYSA-N	224.267	2.084	5	1	BEBF	
O=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12	103521622	LQGKMRFHWHNKES-UHFFFAOYSA-N	207.145	2.180	5	1	BEBF	
C[N@@+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3	1772619773	BRBLJSQMZKRBEG-DOMZBBRYSA-N	232.303	2.253	5	1	BEBF	
Cc1n[nH]c2c(F)c(F)c([N+](=O)[O-])cc12	71330015	MRVTVFYNEMAXQF-UHFFFAOYSA-N	213.143	2.058	5	1	BEBF	
C[C@@]1(O)[C@@]2(c3ccccc3)CCC[N@@+]1(C)CC2	254081287	YGYUQTZBAADAQV-PMPSAXMXSA-N	232.347	2.277	5	1	BEBF	
CC[N+]1(CC)CCN(c2cccc(OC)c2)CC1	653789011	ZALWZFUWKRBRMK-UHFFFAOYSA-N	249.378	2.372	5	1	BEBF	
Cc1nc2c3ccccc3cc[n+]2c(C)c1O	13981525	IIAHSBNBHXMKSO-UHFFFAOYSA-O	225.271	2.296	5	1	BEBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CN(C)C	144564735	GASOVVPLQWXJSG-UHFFFAOYSA-N	233.271	2.446	5	1	BEBF	
c1ccc(N2CC[N+]3(CCCC3)CC2)cc1	28961628	VBZMITPDCWAUTL-UHFFFAOYSA-N	217.336	2.117	5	1	BEBF	
O=c1c2c(O)cccc2oc2cc(O)cc(O)c12	14821968	USKKTSTUBVKGIU-UHFFFAOYSA-N	244.202	2.063	5	1	BEBF	
C[N+]1(C)CCC[C@]2(CC(c3ccccc3)=NO2)C1	73161587	YZRZDRSEIDNRQE-HNNXBMFYSA-N	245.346	2.420	5	1	BEBF	
CCCCn1nc2cccc([N+](=O)[O-])c2n1	1772598420	GLACNPRLTARXJY-UHFFFAOYSA-N	220.232	2.140	5	1	BEBF	
COc1cccc2c(=O)c3cccc(N)c3[nH]c12	8855197	BCNHTZRTLWNPMJ-UHFFFAOYSA-N	240.262	2.272	5	3	BEBF	
CC1([N+](=O)[O-])COC(C=Cc2ccccc2)OC1	1857622602	VIYFVENSVVXDKK-UHFFFAOYSA-N	249.266	2.108	5	1	BEBF	
C/N=c1\ccc2nc3ccccc3n(C)c-2c1	169688968	TYWBPEJQINSBBI-XNTDXEJSSA-N	223.279	2.209	5	1	BEBF	
CC[C@@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1	587955076	FOVKPODTPNVNBA-ZCFIWIBFSA-N	220.232	2.380	5	1	BEBF	
C[N+]1([C@@H]2OC(=O)c3ccccc32)CCCC1	40498360	ZHFWELOWTAQQAO-GFCCVEGCSA-N	218.276	2.096	5	1	BEBF	
Cn1c([N+](=O)[O-])cnc1CCc1ccccc1	40976997	HQNPBCRSFJXIJL-UHFFFAOYSA-N	231.255	2.114	5	1	BEBF	
O=[N+]([O-])c1ccc(SCc2c[nH]cn2)nc1	13743069	AYCCHKHRXVVMGA-UHFFFAOYSA-N	236.256	2.005	5	1	BEBF	
CCc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1	13832426	CXATXNKZINHFEL-UHFFFAOYSA-N	239.278	2.221	5	1	BEBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)N(C)C	587646811	KOUUFIWAWOUNMB-UHFFFAOYSA-N	247.254	2.086	5	1	BEBF	
Cc1cc2[nH]c([C@@H](N)C(C)C)nc2cc1[N+](=O)[O-]	587259712	ZJBBULVURKZWFS-NSHDSACASA-N	248.286	2.435	5	1	BEBF	
C=Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1	13832425	LCNYCXOULVZWQU-UHFFFAOYSA-N	237.262	2.302	5	1	BEBF	
Cc1c2nc3c(C)cccc3oc-2cc(=O)c1N	95582168	AIRUGCLIRUOMHL-UHFFFAOYSA-N	240.262	2.492	5	1	BEBF	
Nc1ccc2cc3ccccc3nc2c1CO	28016773	VIGUTMAIGWMVBQ-UHFFFAOYSA-N	224.263	2.463	5	1	BEBF	
CC[N+](C)(CC)CCCCCC(=O)O	84385978	LNQGOXWLOCJNKA-UHFFFAOYSA-O	202.318	2.118	5	1	BEBF	
Oc1cc2cccc[n+]2c2c(F)cccc12	100996584	YQZHUOXQQLLXDX-UHFFFAOYSA-O	214.219	2.423	5	1	BEBF	
CC(C)[C@](C)(O)c1nc2ccc([N+](=O)[O-])cc2[nH]1	586892937	YJXWCIIBVCRPMJ-LBPRGKRZSA-N	249.270	2.335	5	1	BEBF	
O=c1c2ccccc2nc(S)n2cccc12	28475039	UJLHVYVFPMICID-UHFFFAOYSA-N	228.276	2.136	5	1	BEBF	
C[C@@H]1N=N[C@H](c2ccccc2)[C@@H]1[N+](=O)[O-]	169718370	WEZIUYAQFWBUQZ-FXBDTBDDSA-N	205.217	2.227	5	1	BEBF	
CC(=O)Nc1c(C)[nH]c2cc([N+](=O)[O-])ccc12	587647129	RBZCBLRKOAAYEH-UHFFFAOYSA-N	233.227	2.343	5	1	BEBF	
Cc1ncc([N+](=O)[O-])n1CN(C(C)C)C(C)C	98084993	MQOLFBVBPYNXFK-UHFFFAOYSA-N	240.307	2.176	5	1	BEBF	
Cn1ccc2c(cnc3ccccc32)c1=O	1857745605	PJVKDAOWHXJMLS-UHFFFAOYSA-N	210.236	2.087	5	1	BEBF	
NC1=Nc2ccc([N+](=O)[O-])cc2[C@H]2CCC[C@@H]12	13817919	RSDLYSUMVPYAKO-DTWKUNHWSA-N	231.255	2.481	5	1	BEBF	
Cc1cccc2nc3c(C(N)=O)cccc3nc12	27980939	PZBHEYZCCDJGFS-UHFFFAOYSA-N	237.262	2.190	5	1	BEBF	
O=[N+]([O-])c1cn(-c2ccc(F)cc2F)cn1	95580034	MCERKEAYJZYIGK-UHFFFAOYSA-N	225.154	2.059	5	1	BEBF	
O=[N+]([O-])c1ccc(-c2nnn3c2CCCC3)cc1	96907571	QQYVUTLDYBNWMO-UHFFFAOYSA-N	244.254	2.190	5	1	BEBF	
Cc1cccc2c(=O)c3c(O)cc(O)cc3[nH]c12	5741488	NBPXZTCJIOEPOU-UHFFFAOYSA-N	241.246	2.401	5	1	BEBF	
Cc1n[nH]c2c([N+](=O)[O-])c(F)cc(F)c12	71318128	BLKCJIPDLVLKGG-UHFFFAOYSA-N	213.143	2.058	5	1	BEBF	
CC[C@H](C)C(=O)OC[N@@+]1(C)CCC[C@@H]1C	253647976	UVXKUJXYXSGEAJ-GMXVVIOVSA-N	214.329	2.162	5	1	BEBF	
Cc1nc2cc3ccccc3cc2n(C)c1=O	2356284281	VDEPSMAWFJQJEG-UHFFFAOYSA-N	224.263	2.395	5	1	BEBF	
C[N@+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3	1772601816	BRBLJSQMZKRBEG-SWLSCSKDSA-N	232.303	2.253	5	1	BEBF	
C[N+]12CC[C@H](C1)[C@@]1(CC(c3ccccc3)=NO1)C2	169356857	REZGQUOWFNPBPI-KQSHLBLPSA-N	243.330	2.030	5	1	BEBF	
Oc1cc2cccc[n+]2c2cccc(F)c12	100996455	CUQLKVNCVKJICF-UHFFFAOYSA-O	214.219	2.423	5	1	BEBF	
CC[N+]1(CC)CCN(c2ccccc2)CC1	35858116	UWKHRAOGECLHFC-UHFFFAOYSA-N	219.352	2.363	5	1	BEBF	
O=[N+]([O-])c1cnc2[nH]c(C3=CCCC3)nc2c1	586883821	LWWYIGGVKHKEBG-UHFFFAOYSA-N	230.227	2.433	5	1	BEBF	
Cc1cc(C(N)=O)c2nc3ccccc3nc2c1	27980948	SAFSWTSLLSKSDC-UHFFFAOYSA-N	237.262	2.190	5	1	BEBF	
OCC[n+]1cc2ccccc2c2ccccc21	36422138	SICYMLMXHMMVIR-UHFFFAOYSA-N	224.283	2.273	5	1	BEBF	
CCNc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1	72112382	OIWCVTVPPSSKGW-UHFFFAOYSA-N	232.243	2.417	5	1	BEBF	
O=c1ccc2cc3cc([N+](=O)[O-])oc3cc2o1	64560776	VVLFUNBKTUJMPN-UHFFFAOYSA-N	231.163	2.447	5	1	BEBF	
Cc1cccc(-n2cnc([N+](=O)[O-])c2)c1	95579371	VMLKANQJBMQWCX-UHFFFAOYSA-N	203.201	2.089	5	1	BEBF	
CC(C)[C@@](C)(O)c1nc2cccc([N+](=O)[O-])c2[nH]1	586892367	WWSMRYKZNAPLCT-GFCCVEGCSA-N	249.270	2.335	5	1	BEBF	
COc1ccc2c(c1)cc(C[N+](C)(C)C)n2C	1857579941	CXLCQUFKEIBMAP-UHFFFAOYSA-N	233.335	2.393	5	1	BEBF	
COc1cc2cc([N+](=O)[O-])cnc2cc1OC	13737697	NJUFEIBNPJJVJO-UHFFFAOYSA-N	234.211	2.160	5	1	BEBF	
O=[N+]([O-])c1cncc2nc(C3CCC3)[nH]c12	586884578	QDAWHHNFHWRTDO-UHFFFAOYSA-N	218.216	2.134	5	1	BEBF	
C[N@@+]12CC[C@@H](C1)[C@@]1(CC(c3ccccc3)=NO1)C2	254120124	REZGQUOWFNPBPI-YSVLISHTSA-N	243.330	2.030	5	1	BEBF	
O=[N+]([O-])c1cccc(C2=NO[C@H]3CCC[C@H]23)c1	5808540	HYXSUUJIDDVYQH-QWRGUYRKSA-N	232.239	2.498	5	1	BEBF	
CC(C)(Cl)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587007327	CDGOECWYTPHZQD-UHFFFAOYSA-N	240.650	2.340	5	1	BEBF	
O=NN1[C@H]2C=C[C@@H]1c1ccc([N+](=O)[O-])cc12	71318402	NFNCRPOYVHAMLS-ZJUUUORDSA-N	217.184	2.244	5	1	BEBF	
CCn1cnc2c(c(C)nc3ccccc32)c1=O	73198154	WXBCXGWMPAIXFA-UHFFFAOYSA-N	239.278	2.273	5	1	BEBF	
COc1cc2ccnc3ccn4cnc1c4c23	14589417	OTCDZQGGBMJUOA-UHFFFAOYSA-N	223.235	2.482	5	1	BEBF	
CC(C)/N=c1\c([N+](=O)[O-])c(O)oc2ccccc12	101762898	AYZXZCWFHXDXPL-RAXLEYEMSA-N	248.238	2.356	5	1	BEBF	
CC[C@H](C)C(=O)OC[N+]1(C)CCC[C@@H]1C	27526200	UVXKUJXYXSGEAJ-WAQLSPKVSA-N	214.329	2.162	5	1	BEBF	
C[N+]1(C)CCC[C@@]2(CC(c3ccccc3)=NO2)C1	73161592	YZRZDRSEIDNRQE-OAHLLOKOSA-N	245.346	2.420	5	1	BEBF	
Cc1c[n+]([O-])ccc1Oc1ccc([N+](=O)[O-])cc1	5378547	VKGIHMDZUWOHGO-UHFFFAOYSA-N	246.222	2.329	5	3	BEBF	
Cc1ccn2c(=O)c3cccc(F)c3nc2c1	1857629707	MJZBYKHUGYDPKZ-UHFFFAOYSA-N	228.226	2.295	5	1	BEBF	
CC[N@+]1(C)CCc2cc(OC)c(OC)cc2C1	261306943	NDAASFPOUXRTNV-OAHLLOKOSA-N	236.335	2.226	5	1	BEBF	
CC(C)C=C[C@H](O)[C@H](Cc1ccccc1)[N+](=O)[O-]	2356858088	LMZZDULMEREUDZ-KBPBESRZSA-N	249.310	2.448	5	1	BEBF	
Cn1c2cc(=N)ccc-2cc2ccc(N)cc21	72186803	XISGCXWBLBODRO-UHFFFAOYSA-N	223.279	2.345	5	1	BEBF	
CN1CC=C(Oc2ccccc2[N+](=O)[O-])CC1	13603045	PPULTQIYAVXOSP-UHFFFAOYSA-N	234.255	2.193	5	1	BEBF	
C[n+]1c2ccccc2cc2ccc(N)cc21	5764920	NJLGSVSVNHBQEG-UHFFFAOYSA-O	209.272	2.400	5	1	BEBF	
O=[N+]([O-])c1cccc(-c2nnn3c2CCCC3)c1	96907569	XKIRFDKKWDFSEH-UHFFFAOYSA-N	244.254	2.190	5	1	BEBF	
C[N+]1(C)CCNc2ccc(Cl)cc2C1	169316912	QVPWIWLACWDIQJ-UHFFFAOYSA-N	211.716	2.342	5	1	BEBF	
O=[N+]([O-])c1cccc(C2=NO[C@@H]3CCC[C@@H]23)c1	5808545	HYXSUUJIDDVYQH-GHMZBOCLSA-N	232.239	2.498	5	1	BEBF	
Cc1ncc([N+](=O)[O-])n1CCNc1ccccc1	98084125	LZLPNIFYGFTXPV-UHFFFAOYSA-N	246.270	2.212	5	1	BEBF	
Cc1cc2[nH]c([C@@H]3O[C@H]3C)nc2cc1[N+](=O)[O-]	586917609	SZKURMYSMPYDLJ-QUBYGPBYSA-N	233.227	2.239	5	1	BEBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1N(C)C	587647284	UPRRRAAKGJUHTH-UHFFFAOYSA-N	219.244	2.451	5	1	BEBF	
CC1(C)CCC[C@@]12CCN1CC[C@@H]([N+](=O)[O-])[C@@H]12	1768033	OHLDARYZKQCYIP-WZRBSPASSA-N	238.331	2.306	5	1	BEBF	
O=C(O)c1c(O)ccc2nc3ccccc3nc12	14502686	GXLWPTUCVZRTBQ-UHFFFAOYSA-N	240.218	2.187	5	1	BEBF	
Cc1cc2c(c([N+](=O)[O-])c1)N[C@H]1CCN(C)C[C@@H]21	28572800	XQECICYHRAWQOK-QWRGUYRKSA-N	247.298	2.116	5	1	BEBF	
O=C1CCCC[C@@H]1[C@H](O)c1ccccc1[N+](=O)[O-]	40937742	CQUCPYRFCCLXKV-GXFFZTMASA-N	249.266	2.388	5	1	BEBF	
C[N+]12CCC(CC1)[C@@H]([C@@H]1Cc3ccccc3O1)C2	13740335	NVLQLYXINYEGFX-QBHHXUBYSA-N	244.358	2.477	5	1	BEBF	
CC1=C(N)N(Cc2ccccc2[N+](=O)[O-])[CH]C=C1	2356865153	QVATVIMXZHEEKC-UHFFFAOYSA-N	244.274	2.319	5	1	BEBF	
Cc1oc(-c2nc3ncccc3[nH]2)cc1[N+](=O)[O-]	587269705	ZBFNKROADVKOEI-UHFFFAOYSA-N	244.210	2.435	5	1	BEBF	
Cc1ccc(C(N)=O)c2nc3ccccc3nc12	27984410	OQMTXUVWXQZPHZ-UHFFFAOYSA-N	237.262	2.190	5	1	BEBF	
Cc1cc2[nH]c([C@H]3CCOC3)nc2cc1[N+](=O)[O-]	586911995	BJRILLMCSBDTCT-QMMMGPOBSA-N	247.254	2.283	5	1	BEBF	
Cc1cc2[nH]c([C@@H]3CCOC3)nc2cc1[N+](=O)[O-]	586911990	BJRILLMCSBDTCT-MRVPVSSYSA-N	247.254	2.283	5	1	BEBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CCN(C)C	587646839	LJEXBNZTYOQVFZ-UHFFFAOYSA-N	247.298	2.489	5	1	BEBF	
C[N+]12CCC(CC1)[C@H]([C@H]1Cc3ccccc3O1)C2	13740338	NVLQLYXINYEGFX-FXMPHUBISA-N	244.358	2.477	5	1	BEBF	
COc1cccc2c1CC[C@@H]([N+](C)(C)C)C2	1772582169	SBYHPKJFQKOMSA-GFCCVEGCSA-N	220.336	2.259	5	1	BEBF	
Cn1cc(CC[N+](C)(C)C)c2ccccc21	84704608	HXJGKLFRZXHVIR-UHFFFAOYSA-N	217.336	2.427	5	1	BEBF	
CC1=C[C](N)N(Cc2ccccc2[N+](=O)[O-])C=C1	2356875235	XFGJDJLCINVOQH-UHFFFAOYSA-N	244.274	2.319	5	1	BEBF	
O=c1c2ccccc2[nH]c2c(O)ccc(O)c12	6576269	JELGJYKLOMUUTO-UHFFFAOYSA-N	227.219	2.093	5	1	BEBF	
OCC[n+]1cccc2c3ccccc3ccc21	169337963	DYMCVJAKXCIUTN-UHFFFAOYSA-N	224.283	2.273	5	1	BEBF	
O=c1[nH]c(=S)nc2oc3cc(O)ccc3cc1-2	73199010	AJLIGPHIWXUDFJ-UHFFFAOYSA-N	246.247	2.056	5	1	BEBF	
O=c1oc2c(O)cccc2c2c(O)ccc(O)c12	138285197	QWXJYMMVKXQUAN-UHFFFAOYSA-N	244.202	2.063	5	1	BEBF	
CCN1CC[N@+](C)(CC)Cc2ccccc21	256006111	VDJORYMTZYKGRO-INIZCTEOSA-N	219.352	2.493	5	1	BEBF	
CC(C)[C@H](N)c1nc2cccc([N+](=O)[O-])c2[nH]1	587259586	WSIXCRVQYHDZJF-VIFPVBQESA-N	234.259	2.127	5	1	BEBF	
CC[C@H](C)C(=O)OC[N@+]1(C)CCC[C@H]1C	253647980	UVXKUJXYXSGEAJ-LOWVWBTDSA-N	214.329	2.162	5	1	BEBF	
COCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279880	RUWCKSJZPDDCRA-UHFFFAOYSA-N	235.195	2.170	5	1	BEBF	
NC(=S)c1ccc2ccc3cccnc3c2n1	5581534	OFPHBEVWFMGZGU-UHFFFAOYSA-N	239.303	2.417	5	1	BEBF	
O=c1c2ccc(O)cc2[nH]c2cccc(O)c12	58603249	LGITXMKGGBBXPN-UHFFFAOYSA-N	227.219	2.093	5	1	BEBF	
COc1cccc(CCC[N+](C)(C)C)c1	1772620433	PJYMPYZYAUFCMF-UHFFFAOYSA-N	208.325	2.334	5	1	BEBF	
Cn1cc2c(=O)c(O)ccc-2c2ccccc21	40393171	ZGYWKSWMSPRTAJ-UHFFFAOYSA-N	225.247	2.349	5	1	BEBF	
O=c1ccc2ccc3cc(O)c(=O)c4ccc1c2c34	238786325	ZOCXTDLHCKMTDK-UHFFFAOYSA-N	248.237	2.448	5	1	BEBF	
CC(=O)Nc1ccc2cccnc2c1[N+](=O)[O-]	1857745930	OBNXFDHXEKWABM-UHFFFAOYSA-N	231.211	2.101	5	1	BEBF