smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccccc1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	51101	GZXILJDNIMJAIK-UHFFFAOYSA-N	311.366	4.770	5	40	DJBB	
Cc1[nH]c2ccccc2c1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1	1463348	HFWVZOMKZIGPHJ-HNNXBMFYSA-N	314.772	4.538	5	40	DJBB	
O=[N+]([O-])c1ccc(OC/C=C/c2cc(Cl)ccc2Cl)cc1	3123998	VOOIPAZCSDGZBD-OWOJBTEDSA-N	324.163	4.994	5	40	DJBB	
O=[S@](O)CNc1cc2c3ccccc3ccc2c2ccccc12	16955070	UTJLIFPLJKJGQB-UHFFFAOYSA-N	321.401	4.737	5	40	DJBB	
C[N+](C)(CCCCC[N+](C)(C)C1CCCCC1)C1CCCCC1	3149254	HKEYJKSPOGOCQH-UHFFFAOYSA-N	324.597	4.975	5	40	DJBB	
O=[N+]([O-])c1ccc(Cn2c3ccccc3c3ccccc32)cc1	28294427	TVKLTWFBGKNFOM-UHFFFAOYSA-N	302.333	4.751	5	40	DJBB	
Fc1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1	261921	VTSLPZQQSODKMR-UHFFFAOYSA-N	313.335	4.842	5	40	DJBB	
Cc1noc(/C=C\c2cn(C(C)C)c3ccccc23)c1[N+](=O)[O-]	33741724	NLEYGCBZUJVLAV-HJWRWDBZSA-N	311.341	4.597	5	40	DJBB	
O=c1oc(=O)c2c1ccc1c2cc2ccc3cccc4ccc1c2c34	1593369	JPGLKLACGIZZOV-UHFFFAOYSA-N	322.319	4.642	5	40	DJBB	
O=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	4114021	INXRMVQPMFVWHZ-UHFFFAOYSA-N	320.304	4.837	5	40	DJBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)cc3)oc12	73642580	OEQBYVHKIUHXRF-UHFFFAOYSA-N	302.717	4.619	5	40	DJBB	
CC(C)(C)c1ccc2oc(Cc3ccccc3[N+](=O)[O-])nc2c1	199797549	AGXHIUJOFPTMBS-UHFFFAOYSA-N	310.353	4.624	5	40	DJBB	
O=c1c2ccccc2n(-c2ccccc2)c2ccc(Cl)cc12	4522456	PEPZMVGRMPVTKA-UHFFFAOYSA-N	305.764	4.797	5	40	DJBB	
CC[C@@]1(C)CC[C@@](C)(CC)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c21	1633863	HERBVGQQCCTIQT-SJORKVTESA-N	320.389	4.941	5	40	DJBB	
O=[N+]([O-])c1cccc(/C=C/c2nc3cc(Cl)ccc3o2)c1	6647245	PGRJHOBCZITYQK-QPJJXVBHSA-N	300.701	4.560	5	40	DJBB	
Cc1cc(C(=O)c2c(C)ccc3ccccc23)ccc1[N+](=O)[O-]	226294662	XRDKYAKGWBWTAZ-UHFFFAOYSA-N	305.333	4.596	5	40	DJBB	
COc1ccc2c(c1)c(=O)oc1cc3occ(C(C)(C)C)c3cc12	489541	HKIRCHNAYLONKU-UHFFFAOYSA-N	322.360	4.999	5	40	DJBB	aggregator,biogenic
Cc1ccsc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	28334409	CUCMTLKZFVXLIB-UHFFFAOYSA-N	302.380	4.755	5	40	DJBB	
CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	96031823	JKGCWMCMZKQBKA-UHFFFAOYSA-N	314.341	4.609	5	40	DJBB	in-vitro
CC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2	1310386	HPKAPRNPJWJSDT-UHFFFAOYSA-N	304.457	4.749	5	40	DJBB	
Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N	4707853	AFYNWNWCDBFAJL-UHFFFAOYSA-N	313.404	4.836	5	40	DJBB	
CCCCC[N+](C)(CCC)[C@@H](C)[C@H](OC(C)=O)c1ccccc1	5254164	BOEMESBZYXNQRJ-LTGDSAQFSA-N	320.497	4.726	5	40	DJBB	
CCN(CC)c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)oc2c1	8023314	JFCKZOCOHSPKDX-UHFFFAOYSA-N	310.353	4.854	5	40	DJBB	
COc1ccc2c(c1)c1nc3ccccc3nc1n2CCC(C)C	542804	VVSSUCHGEPSZDZ-UHFFFAOYSA-N	319.408	4.792	5	40	DJBB	
CC1(C)CC(/C=C/c2ccccc2[N+](=O)[O-])=Nc2ccccc2N1	12062370	MJJFTYXXQXBEFC-VAWYXSNFSA-N	321.380	4.975	5	40	DJBB	
CC(C)[N@@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	247636747	DZUCQBYWBBOHDD-DEOSSOPVSA-N	319.472	4.601	5	40	DJBB	
O=c1c2cnc(-c3ccccc3)nc2oc2ccc3ccccc3c12	1573002	PRPCKZYNTSGSNM-UHFFFAOYSA-N	324.339	4.556	5	40	DJBB	
CCC1(CC)O[C@H](c2cccc([N+](=O)[O-])c2)Nc2ccccc21	33051	GRHIXZYZISWBCQ-QGZVFWFLSA-N	312.369	4.751	5	40	DJBB	
CCOc1ccc(Nc2c([N+](=O)[O-])sc3ccccc23)cc1	4624416	DIZOLIDEVAEERH-UHFFFAOYSA-N	314.366	4.952	5	40	DJBB	
CCN(CC)CC[C@H](O)c1cc2ccccc2c2ccccc12	6382363	FFOYQIDOZRZQOE-NRFANRHFSA-N	307.437	4.758	5	40	DJBB	
Cc1cccc(C(C)C)c1NC(=O)c1cccc([N+](=O)[O-])c1C	563762	FXQMBQDQDFLYHB-UHFFFAOYSA-N	312.369	4.587	5	40	DJBB	
O=[N+]([O-])c1cccnc1Oc1cc(Cl)c(Cl)cc1Cl	1728559	VBSIMPCGNVYQDV-UHFFFAOYSA-N	319.531	4.742	5	40	DJBB	
O=c1c2ccccc2n(C/C=C/c2ccccc2)c2ccccc12	73667270	AGDJRVLPMVHVMW-DHZHZOJOSA-N	311.384	4.868	5	40	DJBB	
O=[N+]([O-])c1cccc(-c2nc(-c3c[nH]c4ccccc34)cs2)c1	71971802	IPVRCJKQQPRBOZ-UHFFFAOYSA-N	321.361	4.867	5	40	DJBB	
O=[N+]([O-])c1ccccc1/C(=C/c1ccccc1)c1ccncc1	352754	HGTGAUDRBKIGKN-NBVRZTHBSA-N	302.333	4.579	5	40	DJBB	
O=C1c2ccccc2CC[C@@H]1c1ccc([N+](=O)[O-])c2ccccc12	169800191	ZHMYTTPFCYDPQY-GOSISDBHSA-N	317.344	4.661	5	40	DJBB	
Cc1cc(C)c2c(n1)sc1c2nc(C)n2c3ccccc3nc12	88634	XDCVVLNSGMZMNU-UHFFFAOYSA-N	318.405	4.571	5	40	DJBB	
Cc1cccc(N2Cc3nc4c(ccc5ccccc54)cc3C2=O)c1	96319278	DOGYYTPWKYDLEN-UHFFFAOYSA-N	324.383	4.857	5	40	DJBB	
c1ccc2c(c1)nc(CSc1nncs1)c1ccccc12	12542149	ASFLASZZVKOBTJ-UHFFFAOYSA-N	309.419	4.532	5	40	DJBB	
C[N+]1(CCCC[N+]2(C)CCCCCCC2)CCCCCCC1	3953927	MWWXYVRLUBXHBW-UHFFFAOYSA-N	310.570	4.588	5	40	DJBB	in-vitro
O=[N+]([O-])c1ccc2c(c1)/C(=C\c1cccnc1)c1ccccc1-2	4823763	XUHCZGIZWFVTRS-ZDLGFXPLSA-N	300.317	4.559	5	40	DJBB	
Cc1nc2c(ccc3ccccc32)c(O)c1CN1CCCC[C@H]1C	8691926	MBOWWKLFHMCHCT-CQSZACIVSA-N	320.436	4.776	5	40	DJBB	
O=[N+]([O-])c1ccc(COc2ccc(-c3ccc(O)cc3)cc2)cc1	19075476	WXQZOSQVZUSDLZ-UHFFFAOYSA-N	321.332	4.546	5	40	DJBB	
Cc1c([C@H](O)c2ccc(-c3ccccc3)cc2)cccc1[N+](=O)[O-]	226293355	BVGHTSROJBNJNE-HXUWFJFHSA-N	319.360	4.652	5	40	DJBB	
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCCCCC1	4276712	LJEAGBNLQNOMQL-UHFFFAOYSA-N	322.714	4.647	5	40	DJBB	
Cc1ccc(-c2csc(Cc3ccccc3)n2)cc1[N+](=O)[O-]	8042396	FCYBAKGYTWLYJR-UHFFFAOYSA-N	310.378	4.618	5	40	DJBB	
Cc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-]	226293415	QTUTWWDDVQJOPM-FQEVSTJZSA-N	319.360	4.652	5	40	DJBB	
Cc1ccc2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2n1	12634967	WFYQXHOUJZUPDV-UHFFFAOYSA-N	314.728	4.897	5	40	DJBB	
O=[N+]([O-])c1ccccc1[C@H]1O[C@@H]2CCCC[C@@H]2c2sccc21	15024210	VYKPCSZZOGRVCW-APHBMKBZSA-N	315.394	4.802	5	40	DJBB	
CC(C)c1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	994003	DHYRUYOLPQKWJW-UHFFFAOYSA-N	318.760	4.624	5	40	DJBB	
CC[N+](C)(CC)C[C@H](C)Oc1ccccc1Cc1ccccc1	5469405	VBCQLYXVPSLUEU-SFHVURJKSA-N	312.477	4.531	5	40	DJBB	
CC[C@@]1(C)CC[C@](C)(CC)c2c1cc([N+](=O)[O-])c(C)c2[N+](=O)[O-]	1633862	HERBVGQQCCTIQT-IRXDYDNUSA-N	320.389	4.941	5	40	DJBB	
Cc1ccc(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1[N+](=O)[O-]	241644	UQFRJQGTMWRTLU-ZPVISIIKSA-N	305.805	4.732	5	40	DJBB	
CC[C@H](C)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	568942	IDAKEWWEPONDJY-GETOMWPZSA-N	324.380	4.760	5	40	DJBB	
CC(C)[N+]1(C(C)C)CC[N+](C(C)C)(C(C)C)[C@@H]2CCCC[C@H]21	5963301	DODWBXHHQLYXAS-WOJBJXKFSA-N	310.570	4.578	5	40	DJBB	
CCOc1ccc2ccccc2c1/C=C\c1onc(C)c1[N+](=O)[O-]	34702991	ZJRSWKLHHROQHC-LUAWRHEFSA-N	324.336	4.614	5	40	DJBB	
O=[N+]([O-])c1cc(/C=C/c2ccc3ccccc3n2)ccc1Cl	5127931	WUWXQDPBEXRILJ-VMPITWQZSA-N	310.740	4.967	5	40	DJBB	
Cc1ccc(O)c(C(=O)c2cnc3ccc4ccccc4c3c2)c1	2635417	MQQQMMGCXGZHPO-UHFFFAOYSA-N	313.356	4.633	5	40	DJBB	
COc1ccc(/C=C2\Cc3cccc4c([N+](=O)[O-])ccc2c34)cc1	33090	PPLPIJDWPYDQNE-RVDMUPIBSA-N	317.344	4.853	5	40	DJBB	
COc1c(Cc2ccccc2)c(=O)oc2ccc3ccccc3c12	6666602	JNXQQSLPNJYYKK-UHFFFAOYSA-N	316.356	4.546	5	40	DJBB	
O=[N+]([O-])c1ccc(NC23CC4CC(CC(C4)C2)C3)c2ncccc12	4131904	RSZQXNLPTHODHX-UHFFFAOYSA-N	323.396	4.524	5	40	DJBB	
COc1cc(N[C@@H](C)c2cc3ccccc3o2)ccc1[N+](=O)[O-]	76061580	JEJSGVKFMNMUHN-NSHDSACASA-N	312.325	4.523	5	40	DJBB	
O=[N+]([O-])c1ccc2oc(-c3cc(Cl)cc(Cl)c3)nc2c1	216744468	CBVXAYVHDMZQPZ-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
O=C(Nc1ccnc2c1ccc1ccccc12)c1cccs1	40384275	FMYVFAXHXMJEDP-UHFFFAOYSA-N	304.374	4.702	5	40	DJBB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1	569049	VBGBQIMLASDEGX-GFCCVEGCSA-N	312.369	4.669	5	40	DJBB	
CC(C)=CCC[C@@H](C)CCOC(=O)c1ccc([N+](=O)[O-])cc1	5370795	WHOLCVSZXDEGFH-CQSZACIVSA-N	305.374	4.524	5	40	DJBB	
COc1ccc2nc3cc(Cl)c([N+](=O)[O-])cc3c(Cl)c2c1	22113137	NQGAGYDBUVSRAV-UHFFFAOYSA-N	323.135	4.612	5	40	DJBB	
CC(C)Cc1c2cnn(C(C)C)c2nc2c1oc1cc(O)ccc12	96114389	FUCAXBYQQCCPMK-UHFFFAOYSA-N	323.396	4.816	5	40	DJBB	biogenic
COCCC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1	139769426	LMULLYWRQTVSAU-UHFFFAOYSA-N	324.488	4.650	5	40	DJBB	
O=[N+]([O-])c1cc(Cl)ccc1NCCc1ccc(Cl)cc1	6862049	HFMLIIVSZZTZIY-UHFFFAOYSA-N	311.168	4.556	5	40	DJBB	
CC(=O)c1ccc(Nc2ccc(Cl)cc2C)c([N+](=O)[O-])c1	225209081	LIOSAAZYVXSVSF-UHFFFAOYSA-N	304.733	4.503	5	40	DJBB	
O=[N+]([O-])C[C@H](c1cccc2ccccc12)c1c[nH]c2ccccc12	34658260	SQQATVNBDIJWBO-LJQANCHMSA-N	316.360	4.730	5	40	DJBB	
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])[C@@H](C(C)C)CCC2(C)C	2042120	IYBQAILWQMRCJM-LLVKDONJSA-N	306.362	4.622	5	40	DJBB	
CCN(CC)CC[C@@H](O)c1cc2ccccc2c2ccccc12	1706384	FFOYQIDOZRZQOE-OAQYLSRUSA-N	307.437	4.758	5	40	DJBB	
Cc1ccc(CN[C@H](C)c2oc3ccccc3c2C)cc1[N+](=O)[O-]	84190205	CNNVFYQYVOBXGM-CQSZACIVSA-N	324.380	4.809	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3c(F)cccc3Cl)oc12	216868390	UQHNOJNRSLOKFE-UHFFFAOYSA-N	306.680	4.504	5	40	DJBB	
Cc1ccc(CN[C@@H](C)c2oc3ccccc3c2C)cc1[N+](=O)[O-]	84190203	CNNVFYQYVOBXGM-AWEZNQCLSA-N	324.380	4.809	5	40	DJBB	
Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccccc1Cl	351667	LMDVLFAILQUHES-CQSZACIVSA-N	314.772	4.538	5	40	DJBB	
COC(=O)CCCC(=O)c1c2ccccc2cc2ccccc12	83230223	KAVDXZRAMVKEIP-UHFFFAOYSA-N	306.361	4.519	5	40	DJBB	
COc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1	57691	PCTZJHHURYBJOH-UHFFFAOYSA-N	302.329	4.622	5	40	DJBB	biogenic
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])[C@H](C(C)C)CCC2(C)C	1758685	IYBQAILWQMRCJM-NSHDSACASA-N	306.362	4.622	5	40	DJBB	
O=[N+]([O-])c1cc(-n2cccc2)c2cc(-c3ccccc3)oc2c1	12846473	RJMFXNKXVUENBI-UHFFFAOYSA-N	304.305	4.799	5	40	DJBB	
COc1cc(N[C@H](C)c2cc3ccccc3o2)ccc1[N+](=O)[O-]	76061584	JEJSGVKFMNMUHN-LLVKDONJSA-N	312.325	4.523	5	40	DJBB	
Cc1cc([C@@H](O)c2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-]	226293581	IXWNSTOYKIIISR-FQEVSTJZSA-N	319.360	4.652	5	40	DJBB	
Cc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1	62520	LAMGGOOLIBRFJL-UHFFFAOYSA-N	311.366	4.770	5	40	DJBB	
O=C(Oc1c(O)c2ccccc2c2ccccc12)c1ccccc1	1600178	FXVNMUNYTZMPQM-UHFFFAOYSA-N	314.340	4.918	5	40	DJBB	
O=[N+]([O-])c1ccc([C@H]2CCC[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	17355032	SPJKHUXGLWQECE-CALCHBBNSA-N	312.325	4.554	5	40	DJBB	
O=[N+]([O-])c1cc(Oc2ccccc2)cc(Oc2cccnc2)c1	255394	VSPIUMVTNUFELP-UHFFFAOYSA-N	308.293	4.574	5	40	DJBB	
Cc1ccc2c(c1)nc1c3cccc4c(Cl)ccc(c(=O)n21)c43	335862	CABIUILGQLCQCZ-UHFFFAOYSA-N	318.763	4.554	5	40	DJBB	
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@H]2CCCC[C@@H]2C2=C1CCCC2	4061023	XUHCPTZAIMAKDK-NZSAHSFTSA-N	306.514	4.547	5	40	DJBB	biogenic
O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12	5155754	DZIUVPVDOPRAQK-UXBLZVDNSA-N	310.740	4.967	5	40	DJBB	
O=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccc(O)cc1)c1ccccc1-2	104180857	TZUXVBJYTOOXKA-ODLFYWEKSA-N	315.328	4.870	5	40	DJBB	
C[C@H]1CCC[C@H](C)N1c1c(Cl)cc([N+](=O)[O-])cc1Cl	226316694	YDMSHUZZUFBVIO-IUCAKERBSA-N	303.189	4.669	5	40	DJBB	
O=[N+]([O-])c1ccc([C@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc1	15024536	UHKDUGWDVMZEAD-NUEKZKHPSA-N	315.394	4.802	5	40	DJBB	
CC[C@@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1	799304	ILGORLQHTRVECO-GFCCVEGCSA-N	312.369	4.669	5	40	DJBB	
Cc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-]	226293432	SVSJTOFDLNSQOW-UHFFFAOYSA-N	317.344	4.801	5	40	DJBB	
O=[N+]([O-])c1cccc(C2c3ccccc3Oc3ccccc32)c1	4726197	JJZRAPGOLFQAHN-UHFFFAOYSA-N	303.317	4.881	5	40	DJBB	
O=c1c2cccc3cccc(c32)c2nc3cc4ccccc4cc3n12	5605151	GGQGAIBDSRBKMU-UHFFFAOYSA-N	320.351	4.745	5	40	DJBB	
Cc1ccc2ccccc2c1C(=O)c1cccc([N+](=O)[O-])c1C	226294248	JEXLLPJLESQTPW-UHFFFAOYSA-N	305.333	4.596	5	40	DJBB	
O=[N+]([O-])c1ccc(Cl)c(/C=C/c2ccc3ccccc3n2)c1	8627233	DVZVCFMQPKAJSR-SOFGYWHQSA-N	310.740	4.967	5	40	DJBB	
N#C[C@@H]1Cc2cc([N+](=O)[O-])ccc2-c2cc(Cl)cc(Cl)c21	133190	UFRUCPOJZOIPBQ-VIFPVBQESA-N	319.147	4.732	5	40	DJBB	
O=[N+]([O-])c1cccnc1Oc1ccc(Cl)c2ccccc12	6821524	UOQROZVKYBEKDM-UHFFFAOYSA-N	300.701	4.589	5	40	DJBB	
O=[N+]([O-])c1ccc(Cl)cc1NC12CC3CC(CC(C3)C1)C2	4695961	JNYQGXKQZICUPY-UHFFFAOYSA-N	306.793	4.629	5	40	DJBB	
O=[N+]([O-])c1ccc2c(ccc3c4ccc([N+](=O)[O-])cc4ccc23)c1	34501569	AUEYZFMJBYVKDR-UHFFFAOYSA-N	318.288	4.963	5	40	DJBB	
CC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1	160822	WQWKNHMUSMKWBF-UHFFFAOYSA-N	307.758	4.602	5	40	DJBB	
Cc1ccc2c(c1)nc1c3ccccc3nc(-c3ccccc3N)n21	6061947	HZQPPZUQPLWLDV-UHFFFAOYSA-N	324.387	4.593	5	40	DJBB	
O=[N+]([O-])c1cccnc1Oc1ccc2oc3ccccc3c2c1	6610160	QNLBZQPXMOZVNS-UHFFFAOYSA-N	306.277	4.682	5	40	DJBB	
O=[N+]([O-])c1ccc([C@H](O)c2ccc3c(c2)oc2ccccc23)cc1	226296962	JBEXAOKVBGRWPC-IBGZPJMESA-N	319.316	4.576	5	40	DJBB	
Cc1cc(NC(=O)c2ccco2)c2ccc3ccccc3c2n1	40384444	MOSDLNLRLRZAHJ-UHFFFAOYSA-N	302.333	4.542	5	40	DJBB	
Cc1c([C@@H](O)c2ccc(-c3ccccc3)cc2)cccc1[N+](=O)[O-]	226293348	BVGHTSROJBNJNE-FQEVSTJZSA-N	319.360	4.652	5	40	DJBB	
O=[N+]([O-])c1ccccc1[C@@H]1O[C@H]2CCCC[C@@H]2c2sccc21	4786543	VYKPCSZZOGRVCW-RCBQFDQVSA-N	315.394	4.802	5	40	DJBB	
Cc1cc([N+](=O)[O-])c(Nc2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1	5329035	VQEQHUZAADQFFJ-UHFFFAOYSA-N	321.720	4.517	5	40	DJBB	
Cc1cccc(SC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1	1738422	ZAHHDQSCPIKZSH-UHFFFAOYSA-N	322.773	4.881	5	40	DJBB	
Cc1ccc(Oc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)cc1	12521768	QKUNBJQOBKEYJD-UHFFFAOYSA-N	322.320	4.883	5	40	DJBB	
O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1	69581973	XDVIQXHVMJMVCV-UHFFFAOYSA-N	321.361	4.867	5	40	DJBB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3ccccc3[nH]2)o1	85345486	YFWOALZZBHPNDH-UHFFFAOYSA-N	319.320	4.707	5	40	DJBB	
CC(C)[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	247636752	DZUCQBYWBBOHDD-XMMPIXPASA-N	319.472	4.601	5	40	DJBB	
COc1ccc2c(c1)c(=O)oc1c(C)c3oc(C)c(C)c3cc12	95400	INJLYPZZTYCKNM-UHFFFAOYSA-N	308.333	4.626	5	40	DJBB	biogenic
S=C(Nc1ccc2cc3ccccc3nc2c1)N1CCCCC1	7098848	UPFZHCBJNIEYBZ-UHFFFAOYSA-N	321.449	4.571	5	40	DJBB	
CCc1cc([N+](=O)[O-])cc2nc(Cc3ccc(Cl)cc3)oc12	73642644	NDRJPXASZMTIBU-UHFFFAOYSA-N	316.744	4.543	5	40	DJBB	
CC[C@H](C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1	569050	VBGBQIMLASDEGX-LBPRGKRZSA-N	312.369	4.669	5	40	DJBB	
Fc1cc2nc3ccc(Nc4ccccc4)cc3nc2cc1F	4593588	NWEHXTZPHQMIRZ-UHFFFAOYSA-N	307.303	4.805	5	40	DJBB	
COc1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	8306545	KVBFVQGRQJQDAR-UHFFFAOYSA-N	314.124	4.703	5	40	DJBB	
CCOc1ccc2ccccc2c1CNc1cccc([N+](=O)[O-])c1	408553800	BGNABNRKPKFDBO-UHFFFAOYSA-N	322.364	4.759	5	40	DJBB	
Cc1ccc(-n2nc(C)c(-c3cccc([N+](=O)[O-])c3)c2C)cc1C	239305	VWSPGGSUAQNGCK-UHFFFAOYSA-N	321.380	4.681	5	40	DJBB	
O=[N+]([O-])c1ccc(-c2cc3cc(Br)ccc3o2)cc1	102996993	SAPNHOUYDZXFOZ-UHFFFAOYSA-N	318.126	4.771	5	40	DJBB	
O=c1c2cccc3cccc(c32)c2nc3ccc4ccccc4c3n12	247799	ZRTZMFJQIHFRTO-UHFFFAOYSA-N	320.351	4.745	5	40	DJBB	
Fc1cccc(-c2nc3ccccc3c3nc4ccccc4n23)c1	580083	FGZFKVXRFAZNSC-UHFFFAOYSA-N	313.335	4.842	5	40	DJBB	
CC(=O)OC(C)(C)C(=O)c1c2ccccc2cc2ccccc12	575356797	ARDQANDOEXHDDI-UHFFFAOYSA-N	306.361	4.517	5	40	DJBB	
Cc1ccc(C)c(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)c1	6085185	BMLWNDVPEIEZAJ-CMDGGOBGSA-N	304.349	4.930	5	40	DJBB	
COCCCNCc1c2ccccc2c(Cl)c2ccccc12	8403069	SDXYDSPQQCHHOD-UHFFFAOYSA-N	313.828	4.773	5	40	DJBB	
C[C@@H]1CCC[C@@H](C)N1c1c(Cl)cc([N+](=O)[O-])cc1Cl	226316684	YDMSHUZZUFBVIO-RKDXNWHRSA-N	303.189	4.669	5	40	DJBB	
Cc1noc(/C=C\c2cccc(Oc3ccccc3)c2)c1[N+](=O)[O-]	4870128	HZZMVAVNORYHTN-KHPPLWFESA-N	322.320	4.854	5	40	DJBB	
O=C(Sc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1	1688814	RODSKYWDDTXFIC-UHFFFAOYSA-N	309.346	4.681	5	40	DJBB	
C[C@H]1CCC[C@@H](C)N1c1c(Cl)cc([N+](=O)[O-])cc1Cl	226316688	YDMSHUZZUFBVIO-DTORHVGOSA-N	303.189	4.669	5	40	DJBB	
CC(C)c1ccc(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)cc1	145551468	MOGWBYCVAMYPQP-UHFFFAOYSA-N	324.336	4.717	5	40	DJBB	
Cc1nccc2c(C)c3c(cc12)c1ccccc1n3CC[C@@H]1CO1	5103604	AJTZGXROIGJWTK-OAHLLOKOSA-N	316.404	4.748	5	40	DJBB	
c1ccc2c3nc4ccccc4c4nc5ccccc5c(nc2c1)-n-3-4	13407203	MBKVPODUVNCLCP-UHFFFAOYSA-N	320.355	4.665	5	40	DJBB	biogenic
CCc1oc(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(C)cc1	256055497	IXXQYSZJFKIRQU-UHFFFAOYSA-N	308.337	4.788	5	40	DJBB	
Cc1coc2cccc3c4oc(=O)c5c(c4cc1c23)CCCC5	11867454	JIRHKBXBNCUVPK-UHFFFAOYSA-N	304.345	4.880	5	40	DJBB	
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c2ccncc12	12928242	UGTWDBJHTSCFPC-UHFFFAOYSA-N	300.701	4.589	5	40	DJBB	
Cc1ccc(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1	4705802	MWOGFXQEYSUZBC-UHFFFAOYSA-N	313.357	4.671	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(F)cc3Cl)oc12	226248053	YZBAAESTGDYSEL-UHFFFAOYSA-N	306.680	4.504	5	40	DJBB	
O[C@@H](CN1CCCCC1)c1ccc2c(ccc3ccccc32)c1	1594884	AYHOQGFZDJXDID-NRFANRHFSA-N	305.421	4.512	5	40	DJBB	
c1ccc2c(c1)nc(N1CCCCC1)c1[nH]c3ccccc3c12	4765484	QHMDFKYXCDJALQ-UHFFFAOYSA-N	301.393	4.860	5	40	DJBB	
CC(C)(C)c1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1	4054372	VPEQOCRYXNRDDW-UHFFFAOYSA-N	322.368	4.579	5	40	DJBB	
CCC1(CC)O[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21	59325	NXAXIDSMCSDWGB-QGZVFWFLSA-N	312.369	4.751	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(SCc3cccc(F)c3)sc2c1	7797816	RFRQFQTYXJXJIJ-UHFFFAOYSA-N	320.370	4.636	5	40	DJBB	
C[C@H](OC(=O)Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	16576773	GIBARTIHFGHTCX-JTQLQIEISA-N	320.732	4.558	5	40	DJBB	
O=[N+]([O-])c1ccccc1Oc1c(F)cc(C(F)(F)F)cc1F	1504250517	YHGHUMGYJLLEAI-UHFFFAOYSA-N	319.185	4.684	5	40	DJBB	
O=[N+]([O-])c1ccc2sc(/C=C/c3cccc(F)c3)nc2c1	5130174	KQNFFOMWWVGLDC-QPJJXVBHSA-N	300.314	4.514	5	40	DJBB	
CC[C@@H](C)c1ccc(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1	33414073	CYQOVYKDKPGLST-YRBHFNIASA-N	324.380	4.760	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3Cl)oc2c1	59313374	VPPOHVDEMHGANY-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc1	8568721	MFXNOKBUTRSEMV-UHFFFAOYSA-N	318.332	4.514	5	40	DJBB	
CC(C)(C[N+](C)(C)C)[C@H]1O[C@H]2CCCC[C@H]2C2=C1CCCC2	4061017	XUHCPTZAIMAKDK-WDSOQIARSA-N	306.514	4.547	5	40	DJBB	
CC(C)(C)c1ccc2oc(Cc3ccc([N+](=O)[O-])cc3)nc2c1	199797958	YRFSEOOZVFVCOA-UHFFFAOYSA-N	310.353	4.624	5	40	DJBB	
CCOC(=O)CCCC(=O)c1cc2ccccc2c2ccccc12	2378953	QSMCWNVREMBRCR-UHFFFAOYSA-N	320.388	4.909	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc2nc(/C=C/c3ccc(Cl)cc3)oc12	226249703	IWFLAXKFTBAYIP-QPJJXVBHSA-N	314.728	4.868	5	40	DJBB	
O=[N+]([O-])c1cccc([C@H](O)c2ccc3c(c2)oc2ccccc23)c1	226296979	OMSNDHCXHIQLAU-IBGZPJMESA-N	319.316	4.576	5	40	DJBB	
CC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	125351	KWBPBSDAJOZQJX-UHFFFAOYSA-N	307.758	4.602	5	40	DJBB	
Cc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1	5394373	FAOGRKPEGRVANM-UHFFFAOYSA-N	311.366	4.770	5	40	DJBB	
COc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1	2061000484	AQDYSEOEAQUAPN-UHFFFAOYSA-N	302.329	4.622	5	40	DJBB	
CC(C)(C)OC(=O)CCCCCCCCCCC[N+](=O)[O-]	1857793919	WCBPLFIHCLRSPA-UHFFFAOYSA-N	301.427	4.506	5	40	DJBB	
O=[N+]([O-])c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	39766596	GZJQGSDWXYJPIG-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
O=C(O)CCCCC(=O)c1cc2ccccc2c2ccccc12	2378705	GHVCDXHGEUFBAX-UHFFFAOYSA-N	306.361	4.821	5	40	DJBB	
CCCSc1nnc2c3ccccc3c3ccccc3c2n1	2117913	GBBIKIRFFZDIBQ-UHFFFAOYSA-N	305.406	4.833	5	40	DJBB	
O=[N+]([O-])c1ccccc1CC1c2ccccc2-c2ccccc21	1726005	HKYWMCHWFCORIF-UHFFFAOYSA-N	301.345	4.950	5	40	DJBB	
Nc1ccccc1Sc1cc(Cl)c(Cl)cc1[N+](=O)[O-]	159821	KXNDCIOCDDHPFD-UHFFFAOYSA-N	315.181	4.635	5	40	DJBB	
Cn1c(-c2ccc(Cl)cc2)c(C[N+](C)(C)C)c2ccccc21	9614612	RMQINKIWOHFIEY-UHFFFAOYSA-N	313.852	4.705	5	40	DJBB	
O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(O)cc1)c1ccccc1-2	17146314	TZUXVBJYTOOXKA-YBFXNURJSA-N	315.328	4.870	5	40	DJBB	
O=C(O)c1cc(-c2cccc(F)c2)nc2ccc3ccccc3c12	5200461	OMABEZIETKIMTM-UHFFFAOYSA-N	317.319	4.892	5	40	DJBB	
O=[N+]([O-])c1cc(Cl)ccc1N1CCC[C@H]1c1ccsc1	58292378	QNZCKTDZWQHCBC-LBPRGKRZSA-N	308.790	4.651	5	40	DJBB	
C[C@@H](OC(=O)Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	16576770	GIBARTIHFGHTCX-SNVBAGLBSA-N	320.732	4.558	5	40	DJBB	
CCOC(=O)CCC(=O)c1cc2ccccc2c2ccccc12	2378952	MIVIQXSWKWKKFL-UHFFFAOYSA-N	306.361	4.519	5	40	DJBB	
CCc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1	5859212	BMCHCQQQFHRWEW-JXMROGBWSA-N	310.378	4.937	5	40	DJBB	
CCCCn1c2ccc(OC)cc2c2nc3ccccc3nc21	2380192	KYIUPLCUZZRRSJ-UHFFFAOYSA-N	305.381	4.546	5	40	DJBB	
Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)s1	5130192	HCDOOUWHYAGEBK-FNORWQNLSA-N	302.380	4.745	5	40	DJBB	
O=c1cc(CSc2ccccn2)c2c(ccc3ccccc32)o1	4835317	KCGFIOHDOOGIPD-UHFFFAOYSA-N	319.385	4.634	5	40	DJBB	
CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	6121041	UGCNQRUXGRLECQ-BLXFFLACSA-N	324.380	4.760	5	40	DJBB	
CC[C@H](C)c1ccc(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1	33414076	CYQOVYKDKPGLST-VDBIKXPHSA-N	324.380	4.760	5	40	DJBB	
O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)oc1ccccc12	196487310	NZKYAVSXOSHHMI-UHFFFAOYSA-N	317.300	4.725	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)c(Cl)c3)oc2c1	21127573	YQXKSIFGQLLEEG-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
CCC[N+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21	20112938	WUIPOABWRCWMQU-UHFFFAOYSA-N	319.472	4.664	5	40	DJBB	
O=[N+]([O-])c1cc(Cl)c(OCc2ccc(Cl)cc2)cc1F	95215868	SQAXJSHPDZQSMB-UHFFFAOYSA-N	316.115	4.620	5	40	DJBB	in-vitro
Cc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1Cl	73639471	LVPPBLYZHVBJLB-UHFFFAOYSA-N	302.717	4.673	5	40	DJBB	
O=[N+]([O-])/C=C/c1ccc(OCc2cccc3ccccc23)cc1	305031	RWEZUJPVGZHNIN-OUKQBFOZSA-N	305.333	4.666	5	40	DJBB	
Cc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)oc2=S)cc1	27525186	KINAKQWLZTVDKH-UHFFFAOYSA-N	312.350	4.683	5	40	DJBB	
Cc1ccc(OCc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])n1	4892904	RKVAKNNURGYEQZ-UHFFFAOYSA-N	320.348	4.544	5	40	DJBB	
O=[N+]([O-])c1ccc([C@H]2O[C@H]3CCCC[C@H]3c3sccc32)cc1	6668261	UHKDUGWDVMZEAD-VNQPRFMTSA-N	315.394	4.802	5	40	DJBB	
CCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1	2622560	AFCWOFVJOBEEMA-UHFFFAOYSA-N	305.717	4.633	5	40	DJBB	
O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Cl)cc1	72206770	MNWVXZYHEHMHRA-UHFFFAOYSA-N	312.550	4.678	5	40	DJBB	
O=[N+]([O-])c1ccc([C@H]2CCC[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	1556180	SPJKHUXGLWQECE-IAGOWNOFSA-N	312.325	4.554	5	40	DJBB	
O=[N+]([O-])c1cccc(NC(c2ccccc2)c2ccccc2)c1	3379260	VMOBHDVDYIUJAV-UHFFFAOYSA-N	304.349	4.796	5	40	DJBB	
O=C1N[C@H](c2c3ccccc3cc3ccccc23)Nc2ccccc21	20244022	AMSIZMCDFZQNRW-OAQYLSRUSA-N	324.383	4.847	5	40	DJBB	
Cc1nn2c3cc(Cl)c(Cl)cc3nc2c2ccccc12	6664093	LYEQIRAUAFCYPH-UHFFFAOYSA-N	302.164	4.651	5	40	DJBB	
Cc1nc2c(ccc3ccccc32)c(O)c1CN1CCCCCC1	8700866	SDJXITOWLNVQQU-UHFFFAOYSA-N	320.436	4.778	5	40	DJBB	
O=[N+]([O-])c1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1	216868266	HNGRJGVRFMLFTH-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
CC(C)c1ccccc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	183629	HAVNJSIUBLCERL-UHFFFAOYSA-N	318.760	4.624	5	40	DJBB	
O=C(C1CCCCC1)N(c1ccccc1)c1ccccc1[N+](=O)[O-]	6927515	CPZLAFWQEUAPQN-UHFFFAOYSA-N	324.380	4.840	5	40	DJBB	
CC(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	60158	RPWJVOUIDNHTMM-UHFFFAOYSA-N	318.760	4.624	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3ccc4ccccc4c3)oc12	73639277	DIBLVGINDSTBSN-UHFFFAOYSA-N	304.305	4.865	5	40	DJBB	
Cc1cc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc(C(C)C)c1	3331876	SDXZGZYMCUIBEY-UHFFFAOYSA-N	313.353	4.554	5	40	DJBB	
CCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)cc1	12922934	NVWMZCFXORVRDC-UHFFFAOYSA-N	322.320	4.528	5	40	DJBB	
CCCc1cc(NCCCc2ccccc2)c([N+](=O)[O-])cc1C	165427988	AGHLCUUGIDQHSS-UHFFFAOYSA-N	312.413	4.900	5	40	DJBB	
CC(C)[N+]1(C(C)C)CC[N+](C(C)C)(C(C)C)[C@@H]2CCCC[C@@H]21	17311581	DODWBXHHQLYXAS-BGYRXZFFSA-N	310.570	4.578	5	40	DJBB	
Cc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-]	226293601	GMRYODHXWNJDEL-UHFFFAOYSA-N	317.344	4.801	5	40	DJBB	
Cc1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1	85345424	FMPMTCHAWUYUIT-UHFFFAOYSA-N	319.320	4.707	5	40	DJBB	
COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1	57692	VWTRBKIMTDCGDL-UHFFFAOYSA-N	302.329	4.622	5	40	DJBB	biogenic,in-vitro
CC(C)(C)c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1	80620	IWFAKLXIKLMQRO-UHFFFAOYSA-N	323.352	4.609	5	40	DJBB	
Ic1ccc2c(ccc3ccccc32)c1	67172243	HSYSAZNFXYHJTP-UHFFFAOYSA-N	304.130	4.598	5	40	DJBB	
C[n+]1c2ccc(Cl)cc2nc2cc(-c3ccccc3)ccc21	4769460	LKUIDPASLFTANZ-UHFFFAOYSA-N	305.788	4.533	5	40	DJBB	
C[N+](C)(C)C1(Cc2ccccc2)c2ccccc2-c2ccccc21	1724883	NPEOTKSVNHZJOJ-UHFFFAOYSA-N	314.452	4.860	5	40	DJBB	
O=[N+]([O-])c1ccc(Cl)cc1Sc1nc2ccccc2o1	179724	CODBFXKDLFMXTO-UHFFFAOYSA-N	306.730	4.541	5	40	DJBB	
Cc1ccsc1/C=C/c1nc2ccc([N+](=O)[O-])cc2s1	6507878	MOIHZWITNNZXRP-SNAWJCMRSA-N	302.380	4.745	5	40	DJBB	
COC(=O)CCCCC(=O)c1cc2ccccc2c2ccccc12	575359094	SGDKHGINHFTOCU-UHFFFAOYSA-N	320.388	4.909	5	40	DJBB	
O=[N+]([O-])c1ccc(N2CCC[C@H]2c2ccsc2)c(Cl)c1	48265308	FPLLOVZMJIKZOI-ZDUSSCGKSA-N	308.790	4.651	5	40	DJBB	
CCc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	1684210	GYGMKOXBHACZIZ-UHFFFAOYSA-N	311.259	4.968	5	40	DJBB	
CCCCNc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1	25043041	WBEHJXSORQHHRM-UHFFFAOYSA-N	311.794	4.584	5	40	DJBB	
Cc1cccc(CSc2nc3ccc([N+](=O)[O-])cc3s2)c1	6028057	RKUOKOJCEXZKBK-UHFFFAOYSA-N	316.407	4.805	5	40	DJBB	
N#C[C@H]1Cc2cc([N+](=O)[O-])ccc2-c2cc(Cl)cc(Cl)c21	133193	UFRUCPOJZOIPBQ-SECBINFHSA-N	319.147	4.732	5	40	DJBB	
CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])o1	5498684	GWPXWJUCTRXFBV-UHFFFAOYSA-N	316.357	4.687	5	40	DJBB	
Cc1cc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)sc2cc1C	6203386	DSAORYJKUSCUJD-VMPITWQZSA-N	310.378	4.992	5	40	DJBB	
CCCC[N+]1(CCCCC[N+]2(CCCC)CCCC2)CCCC1	71772115	QYSOYWPRQLVMEA-UHFFFAOYSA-N	324.597	4.978	5	40	DJBB	
COc1ccc([C@@H](Cc2ccccc2)[N+]2(C)CCCCC2)cc1	1667071	CIFBTSFZMHRBGX-OAQYLSRUSA-N	310.461	4.610	5	40	DJBB	
Cc1ccsc1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1	28334403	WDAKZEBWZPTBBF-UHFFFAOYSA-N	302.380	4.755	5	40	DJBB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2	59961052	GIQSBUIIHADNIJ-ALUGONPKSA-N	320.392	4.891	5	40	DJBB	
O=C(CC(=O)C(F)(F)F)c1ccc2c(ccc3ccccc32)c1	100063108	AQNQWKSQLGAUBI-UHFFFAOYSA-N	316.278	4.697	5	40	DJBB	
CCCCc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	5793241	XNBSYRLLCFIPBQ-JLHYYAGUSA-N	324.380	4.589	5	40	DJBB	
O=[N+]([O-])c1ccc(-c2ccc(NNc3ccccc3)cc2)cc1	3845134	SUZJIOYEAPQYRX-UHFFFAOYSA-N	305.337	4.701	5	40	DJBB	biogenic
O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H]2CCCC[C@@H]2c2sccc21	15024207	VYKPCSZZOGRVCW-MAZHCROVSA-N	315.394	4.802	5	40	DJBB	
CC(C)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl	3561202	MVJSKFUTVATUJQ-UHFFFAOYSA-N	318.760	4.624	5	40	DJBB	
O=[N+]([O-])c1ccc2[nH]c3c(-c4ccc(Cl)cc4)nccc3c2c1	96316103	GXTCXJIKKPHFLD-UHFFFAOYSA-N	323.739	4.945	5	40	DJBB	
O=[N+]([O-])c1cc(NCc2c(Cl)cccc2Cl)ccc1F	8394678	OGAHVWRXYRQDBH-UHFFFAOYSA-N	315.131	4.653	5	40	DJBB	
CC(C)(C)C(=O)COC(=O)c1c2ccccc2cc2ccccc12	3371911	PYUZFYHSCCDIKI-UHFFFAOYSA-N	320.388	4.765	5	40	DJBB	
O=[N+]([O-])c1cc(Cl)ccc1Oc1cccc2cccnc12	2550112	IKOGKWUZKGEFBX-UHFFFAOYSA-N	300.701	4.589	5	40	DJBB	
O=c1c2ccccc2n(-c2ccccc2)c2cc(Cl)ccc12	4522396	PVDUHJPOEXVUCE-UHFFFAOYSA-N	305.764	4.797	5	40	DJBB	
Cc1ccccc1C(=O)Nc1ccnc2c1ccc1ccccc12	40384260	OFVMKIKYHYZHME-UHFFFAOYSA-N	312.372	4.949	5	40	DJBB	
O=c1cc(CNCC2CCCCC2)c2c(ccc3ccccc32)o1	8232850	NPIHKRVAMPCKBH-UHFFFAOYSA-N	321.420	4.616	5	40	DJBB	
O=[N+]([O-])c1ccc2c(c1)/C(=C/c1cccnc1)c1ccccc1-2	17376310	XUHCZGIZWFVTRS-VCHYOVAHSA-N	300.317	4.559	5	40	DJBB	
O=[N+]([O-])c1ccc(Oc2ccccc2Cc2ccccc2)cc1	3340062	VJCAGZFICONLAX-UHFFFAOYSA-N	305.333	4.978	5	40	DJBB	
O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccc1[N+](=O)[O-]	3141080	MQTDUPJURCHSSF-UHFFFAOYSA-N	318.332	4.514	5	40	DJBB	
Cc1ccc(-c2cn3c(n2)sc2cc([N+](=O)[O-])ccc23)c(C)c1	151520	DVASAUQJVCTSND-UHFFFAOYSA-N	323.377	4.741	5	40	DJBB	
CC(C)c1ccc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1	408565013	AYTBRXSCBNNGGK-GOSISDBHSA-N	308.381	4.700	5	40	DJBB	
C[N+]1(C[C@@H](C(=O)c2ccccc2)c2ccccc2)CCCCCC1	1250796	RIAQEAMJXCWHEK-OAQYLSRUSA-N	322.472	4.674	5	40	DJBB	
O=[N+]([O-])c1ccccc1[C@@H]1O[C@H]2CCCC[C@H]2c2sccc21	4786539	VYKPCSZZOGRVCW-KCXAZCMYSA-N	315.394	4.802	5	40	DJBB	
Cc1cc2nc(/C=C/c3ccccc3[N+](=O)[O-])sc2cc1C	7141281	WQIUFMJXJGDLME-BQYQJAHWSA-N	310.378	4.992	5	40	DJBB	
C[C@@H](c1cc2ccccc2o1)N(C)Cc1ccc([N+](=O)[O-])cc1	36753867	IASBMPBMWUVNSZ-ZDUSSCGKSA-N	310.353	4.534	5	40	DJBB	
COC(=O)CCCCC(=O)c1c2ccccc2cc2ccccc12	575356848	DHJIHOZJHORZJY-UHFFFAOYSA-N	320.388	4.909	5	40	DJBB	
Nc1nc2c3cc4c(nc3sc2c2ccccc12)CCCCC4	19832374	VMXNLXVSRODPEV-UHFFFAOYSA-N	319.433	4.849	5	40	DJBB	
COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1	38942	LNVFIVSNGPLFPU-UHFFFAOYSA-N	302.329	4.622	5	40	DJBB	biogenic,in-vitro
O=[N+]([O-])/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	145553066	WJGOJVQMMPEBFG-BQYQJAHWSA-N	324.163	4.820	5	40	DJBB	
Cc1cc(SCc2cccc([N+](=O)[O-])c2)nc2ccccc12	6330648	SGAJQKSYHVPCGR-UHFFFAOYSA-N	310.378	4.744	5	40	DJBB	
O=[N+]([O-])c1ccc2c(c1)c1cccc3oc4ccccc4n2c31	1772715291	PYSZBPULUAYJSB-UHFFFAOYSA-N	302.289	4.900	5	40	DJBB	
Cc1ccc(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)cc1	67192473	VXDPXFNGYDJUMN-UHFFFAOYSA-N	311.366	4.770	5	40	DJBB	
C[N+](C)(C)CC/C=C1/c2ccccc2CSc2ccccc21	2193159	MJHKVNYPSBHJGK-PDGQHHTCSA-N	310.486	4.820	5	40	DJBB	
C[N+]1(Cc2ccc(Cl)cc2Cl)CCC[C@H]1c1cccnc1	1718336	QKXBESHCXMNDMS-PBVYKCSPSA-N	322.259	4.870	5	40	DJBB	
CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1	4093815	FGYDDKFMZJNEHB-KRWDZBQOSA-N	323.396	4.948	5	40	DJBB	
O=Cc1ccc(Sc2ccc3ccccc3c2)c([N+](=O)[O-])c1	315668744	DQSVIIOJBWLXKS-UHFFFAOYSA-N	309.346	4.712	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)cc(Cl)c2c1	91692573	RUVVXIVEHPNTMH-UHFFFAOYSA-N	302.692	4.603	5	40	DJBB	
C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1cccnc1	1718342	DHZLAIBCAABUSU-OQHSHRKDSA-N	322.259	4.870	5	40	DJBB	
Cc1cc([N+](=O)[O-])c(NCCCc2ccccc2)cc1C1CC1	165341774	CANSZPBFBRORDU-UHFFFAOYSA-N	310.397	4.825	5	40	DJBB	
C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1	4299783	YVWIYJDSQDRMLV-JTQLQIEISA-N	310.275	4.787	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3cc(F)c(F)cc3Cl)oc12	226248651	VJPRXKGJKMBZPY-UHFFFAOYSA-N	324.670	4.643	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(NC3CCCCCCC3)sc2c1	125104	IFSATRFSKCHVHD-UHFFFAOYSA-N	305.403	4.729	5	40	DJBB	
Cc1ccc(CN[C@@H](C)c2ccc3c(c2)CCCC3)cc1[N+](=O)[O-]	61028338	WLJGUHDQIDKJSL-HNNXBMFYSA-N	324.424	4.633	5	40	DJBB	
O=[N+]([O-])c1ccc2[nH]c3c(-c4ccccc4Cl)nccc3c2c1	96319455	NZOLCAPKJMBAMA-UHFFFAOYSA-N	323.739	4.945	5	40	DJBB	
Nc1ccc2c(sc3sc4ccccc4c32)c1[N+](=O)[O-]	4784540	QVLZXBQPTWMUHX-UHFFFAOYSA-N	300.364	4.760	5	40	DJBB	
O=[N+]([O-])c1ccc2oc(-c3ccc4c5c(cccc35)CC4)nc2c1	226296053	FAOIEEXYHSIANO-UHFFFAOYSA-N	316.316	4.655	5	40	DJBB	
Cc1ccc(C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1[N+](=O)[O-]	100487340	UQFRJQGTMWRTLU-QJRTVWDNSA-N	305.805	4.732	5	40	DJBB	
O=[N+]([O-])c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)nc1	1728558	APNPGCYPCYSBMO-UHFFFAOYSA-N	319.531	4.742	5	40	DJBB	
Ic1ccc2ccc3ccccc3c2c1	71791109	CFSMQCABZWOORM-UHFFFAOYSA-N	304.130	4.598	5	40	DJBB	
Cc1cccc([N+](=O)[O-])c1NC(=O)Nc1cccc2ccccc12	6924634	XDTQAFHJOYXFQE-UHFFFAOYSA-N	321.336	4.700	5	40	DJBB	
CCCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1Cl	408613592	YOUUGHQLGXTZDZ-UHFFFAOYSA-N	320.776	4.649	5	40	DJBB	
Cc1cc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1C(C)C	238998	DGQDFYSGHAKNLG-UHFFFAOYSA-N	313.353	4.554	5	40	DJBB	
C[N+]1(CCCCC[N+]2(C)CCCCCCC2)CCCCCCC1	4747959	BQMSVFORPDOJOZ-UHFFFAOYSA-N	324.597	4.978	5	40	DJBB	
CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1	568915	DXEXNWBWFCNUNY-LBPRGKRZSA-N	312.369	4.669	5	40	DJBB	
O=[N+]([O-])c1ccc(-c2csc(/C=C/c3ccsc3)n2)cc1	6510288	JRFQNMINISVDSY-LZCJLJQNSA-N	314.391	4.950	5	40	DJBB	
O=[N+]([O-])/C=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1	6506124	PLSVSZGTYLMWIF-BQYQJAHWSA-N	324.163	4.820	5	40	DJBB	
COc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1C	11296692	MOOKXZDHRMHBPE-RMKNXTFCSA-N	320.348	4.630	5	40	DJBB	
Cc1c(CNc2ccccc2NC(C)(C)C)cccc1[N+](=O)[O-]	97117393	GCIKMJXMXYRGEW-UHFFFAOYSA-N	313.401	4.726	5	40	DJBB	
CCCOc1cc(OCCC)c2c(c1)oc(=O)c1ccccc12	2292148	HEQIIRNZEIWSMB-UHFFFAOYSA-N	312.365	4.524	5	40	DJBB	
CCCCCn1c2ccc(OC)cc2c2nc3ccccc3nc21	5516541	HATOQXZBPZRYEL-UHFFFAOYSA-N	319.408	4.937	5	40	DJBB	
Cc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(C)c1O	6831941	IVODCWMKPXWISJ-SOFGYWHQSA-N	320.348	4.636	5	40	DJBB	
O=C(CCC1OCCCO1)c1cc2ccccc2c2ccccc12	2518133	YQOFECLBAMKMOH-UHFFFAOYSA-N	320.388	4.719	5	40	DJBB	
COc1ccc(C)cc1Sc1c(Cl)cccc1[N+](=O)[O-]	1628060	LKQRGFNOSCMXCZ-UHFFFAOYSA-N	309.774	4.716	5	40	DJBB	
O=[N+]([O-])/C=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1	6322934	ZQGVDQFKNJNTQR-BQYQJAHWSA-N	324.163	4.820	5	40	DJBB	
C[N+]1(C[C@H](C(=O)c2ccccc2)c2ccccc2)CCCCCC1	4752027	RIAQEAMJXCWHEK-NRFANRHFSA-N	322.472	4.674	5	40	DJBB	
Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]	6815378	AEBOHOJSSXZVLJ-UHFFFAOYSA-N	321.336	4.700	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1cccc2ccccc12	72228634	YUBSDDWZGYGFRP-UHFFFAOYSA-N	320.348	4.617	5	40	DJBB	
Cc1noc(/C=C/Nc2ccccc2-c2ccccc2)c1[N+](=O)[O-]	100151911	KADYMYJLVQSSFU-VAWYXSNFSA-N	321.336	4.641	5	40	DJBB	
Cc1ccc2nc(-c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[nH]c2c1	85345414	AUDFHOUNBUDZRW-UHFFFAOYSA-N	319.320	4.707	5	40	DJBB	
O[C@H](CN1CCCCC1)c1ccc2c(ccc3ccccc32)c1	6584157	AYHOQGFZDJXDID-OAQYLSRUSA-N	305.421	4.512	5	40	DJBB	
Cc1[nH]c2ccccc2c1[C@@H](C[N+](=O)[O-])c1ccccc1Cl	351661	LMDVLFAILQUHES-AWEZNQCLSA-N	314.772	4.538	5	40	DJBB	
CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1	4093816	FGYDDKFMZJNEHB-QGZVFWFLSA-N	323.396	4.948	5	40	DJBB	
O=[N+]([O-])C[C@@H](c1cccc2ccccc12)c1c[nH]c2ccccc12	34658261	SQQATVNBDIJWBO-IBGZPJMESA-N	316.360	4.730	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(SCc3ccc(F)cc3)sc2c1	6028002	APFGWLOMVKUUGV-UHFFFAOYSA-N	320.370	4.636	5	40	DJBB	
CCCOc1ccc(Cl)cc1CNc1cccc([N+](=O)[O-])c1	408559831	WTDCKESLQIFVOO-UHFFFAOYSA-N	320.776	4.649	5	40	DJBB	
COc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1	2558044	WJYOTORRVCDBMO-UHFFFAOYSA-N	314.124	4.703	5	40	DJBB	
O=c1oc2ccc3ccccc3c2cc1-c1ccc([N+](=O)[O-])cc1	70511	PBOFUIDFGWMJHV-UHFFFAOYSA-N	317.300	4.521	5	40	DJBB	
O=[N+]([O-])c1c(Cl)nc2c(Cl)c(Cl)ccc2c1Cl	95098220	RQXMTWSDWFEGBO-UHFFFAOYSA-N	311.939	4.757	5	40	DJBB	
CCCCC[N+](C)(CCC)[C@H](C)[C@H](OC(C)=O)c1ccccc1	5254167	BOEMESBZYXNQRJ-HXOQZHHGSA-N	320.497	4.726	5	40	DJBB	
CCCOc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1Cl	408557327	MRWPWYMHMDCZIF-UHFFFAOYSA-N	320.776	4.649	5	40	DJBB	
CC(C)[N+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21	20112800	YQHXJMWEQOYPRY-UHFFFAOYSA-N	319.472	4.663	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccc(C(C)C)cc1	45888562	APOJHCWPGYBCAH-UHFFFAOYSA-N	312.369	4.587	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(NCCC3=CCCCC3)sc2c1	59461252	BLEWPSKRSXIIEQ-UHFFFAOYSA-N	303.387	4.507	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3cccc(Cl)c3Cl)oc2c1	73640074	UJEYWYATYLOLOV-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
CC(C)CCN(CCc1ccccc1[N+](=O)[O-])CCC(C)C	1666515	IVYYIHQBNPWQKZ-UHFFFAOYSA-N	306.450	4.532	5	40	DJBB	
CC(=O)OCCCCCCCCCCC[N+]1(C)CCCCC1	4184319	BKKVJHMSMTUHBA-UHFFFAOYSA-N	312.518	4.691	5	40	DJBB	
O=C(c1ccccc1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1	6831518	BLIRNDPKTSQEEN-UHFFFAOYSA-N	318.332	4.569	5	40	DJBB	
O=C(O)c1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12	82046868	LCYJXEOHLAEURY-UHFFFAOYSA-N	300.317	4.654	5	40	DJBB	
CC(=O)c1ccc(Nc2cccc(Cl)c2C)c([N+](=O)[O-])c1	225209018	PTVXNVHNVJSVII-UHFFFAOYSA-N	304.733	4.503	5	40	DJBB	
O=[N+]([O-])c1ccc(SCc2csc(-c3ccco3)n2)cc1	23103494	GIWBRAQEVNIMAU-UHFFFAOYSA-N	318.379	4.604	5	40	DJBB	
Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1[N+](=O)[O-]	562890	KKGDQKKNQYBCLX-UHFFFAOYSA-N	312.369	4.587	5	40	DJBB	
Nc1ccc(C(=O)Nc2ccc3c(ccc4ccccc43)c2)cc1	1593769	GRJVPTWYPUZBBV-UHFFFAOYSA-N	312.372	4.828	5	40	DJBB	
COc1ccc(C)cc1Sc1ccc(Cl)cc1[N+](=O)[O-]	1628061	YPLRRSWEYCVLGG-UHFFFAOYSA-N	309.774	4.716	5	40	DJBB	
C[C@@H](CCc1ccccc1)Nc1ccc([N+](=O)[O-])c2cnccc12	23380742	WLJGYACJBBQIBB-AWEZNQCLSA-N	321.380	4.576	5	40	DJBB	
C[C@H](CCc1ccccc1)Nc1ccc([N+](=O)[O-])c2cnccc12	23380743	WLJGYACJBBQIBB-CQSZACIVSA-N	321.380	4.576	5	40	DJBB	
Cc1nc2c(ccc3ccccc32)c(O)c1CN1CCC(C)CC1	8700862	KAXAKWSGWKUSRN-UHFFFAOYSA-N	320.436	4.634	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4)cc3)cn2c1	82238027	HXCXARYRLUPTBO-UHFFFAOYSA-N	315.332	4.577	5	40	DJBB	
Cc1ccc2nc(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c2c1	85345400	QJJTVIUSANCSFO-UHFFFAOYSA-N	319.320	4.707	5	40	DJBB	
CC[N+](CC)(CC)CCN(Cc1ccccc1)c1ccccc1	5333417	RJQPZEAVHFOLBJ-UHFFFAOYSA-N	311.493	4.570	5	40	DJBB	
Cc1cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)ccc1Cl	226239754	VTTGVBFNISCQIT-UHFFFAOYSA-N	302.717	4.673	5	40	DJBB	
O=[N+]([O-])c1cccc(CSc2ccc(Br)cc2)c1	60872392	KLRCVKPLEUVHKG-UHFFFAOYSA-N	324.199	4.650	5	40	DJBB	
Cn1c2ccccc2c(=S)c2c(O)cc3c(c21)C=CC(C)(C)O3	104163300	JDAUOBMQMHHHKS-UHFFFAOYSA-N	323.417	4.951	5	40	DJBB	
CN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CCCCC1	226316912	CZJFTTODYVBMGG-UHFFFAOYSA-N	303.189	4.671	5	40	DJBB	
CCN(c1ccccc1)c1ccc([N+](=O)[O-])cc1Br	226316933	MBTYOFFFNKJQOS-UHFFFAOYSA-N	321.174	4.515	5	40	DJBB	
O=[N+]([O-])c1ccccc1CSc1ccc(Br)cc1	60872340	LLLBYUYGLVEIRT-UHFFFAOYSA-N	324.199	4.650	5	40	DJBB	
O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)oc1ccccc12	196487326	RJHCHOICUAKGHZ-UHFFFAOYSA-N	317.300	4.725	5	40	DJBB	
COc1ccc2c(c1)c(=O)oc1cc3oc4c(c3cc12)CCCC4	488446	PMPBOKUBDLDVPA-UHFFFAOYSA-N	320.344	4.580	5	40	DJBB	biogenic
CC(C)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CCC2(C)C	1633868	NXKUDTHIJMVNDR-UHFFFAOYSA-N	320.389	4.975	5	40	DJBB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc2ccccc12	16347509	JYRXPTIZIOTSPP-UHFFFAOYSA-N	321.336	4.700	5	40	DJBB	
CCOC(=O)CCCC(=O)c1c2ccccc2cc2ccccc12	575356930	MUSMDLZELAKIHL-UHFFFAOYSA-N	320.388	4.909	5	40	DJBB	
O=[N+]([O-])c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	73642127	KUQUTIBQKVZIQG-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3	100008209	RKCAIXNGYQCCAL-UHFFFAOYSA-N	310.360	4.656	5	40	DJBB	in-vitro
O=C(c1ccccc1)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1	2776078	YXZJCHUWMLEWGT-UHFFFAOYSA-N	319.316	4.618	5	40	DJBB	
CC1(C)Nc2c(cccc2[N+](=O)[O-])-c2c1ssc2=S	4869657	SUWUSKJMXWTRPN-UHFFFAOYSA-N	310.425	4.775	5	40	DJBB	
COc1ccc(/C=C2/Cc3cccc4c([N+](=O)[O-])ccc2c34)cc1	12420273	PPLPIJDWPYDQNE-PTNGSMBKSA-N	317.344	4.853	5	40	DJBB	
CC(C)(C[N+](C)(C)C)[C@H]1O[C@H]2CCCC[C@@H]2C2=C1CCCC2	4061021	XUHCPTZAIMAKDK-NEWSRXKRSA-N	306.514	4.547	5	40	DJBB	
CC(=O)OC(C)(C)C(=O)c1cc2ccccc2c2ccccc12	575359106	SUOXBCVEAMFJCT-UHFFFAOYSA-N	306.361	4.517	5	40	DJBB	
CC(C)[N+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	1321300	DZUCQBYWBBOHDD-UHFFFAOYSA-N	319.472	4.601	5	40	DJBB	
Cc1cc(OCc2ccccc2)cc2oc(=O)c3ccccc3c12	134004	PJAUYUOMQUSBCK-UHFFFAOYSA-N	316.356	4.834	5	40	DJBB	
c1ccc(-c2cn3nc4c5cccc6cccc(c4nc3n2)c65)cc1	492954	RURPXDPHBYTJAK-UHFFFAOYSA-N	320.355	4.689	5	40	DJBB	
C[N+]1(CCCCCC[N+]2(C)CCCCCC2)CCCCCC1	4747928	FOTLSGVOPUYTHV-UHFFFAOYSA-N	310.570	4.588	5	40	DJBB	
Cc1cc([C@H](O)c2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-]	226293591	IXWNSTOYKIIISR-HXUWFJFHSA-N	319.360	4.652	5	40	DJBB	
CC[C@@H](C)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C	569045	DORMTZGJTNDOPU-GFCCVEGCSA-N	312.369	4.669	5	40	DJBB	
O=[N+]([O-])c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1	57351248	GAYODHJRICJVAX-UHFFFAOYSA-N	315.332	4.805	5	40	DJBB	
O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c(Cl)c1	4181879	WGKFOGKAUUGXBS-UHFFFAOYSA-N	300.701	4.589	5	40	DJBB	
CCC1(CC)O[C@@H](c2cccc([N+](=O)[O-])c2)Nc2ccccc21	1444707	GRHIXZYZISWBCQ-KRWDZBQOSA-N	312.369	4.751	5	40	DJBB	
O=[N+]([O-])c1ccc([C@@H]2CCC[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	4900462	SPJKHUXGLWQECE-IRXDYDNUSA-N	312.325	4.554	5	40	DJBB	
COc1ccc([C@H](Cc2ccccc2)[N+]2(C)CCCCC2)cc1	6519747	CIFBTSFZMHRBGX-NRFANRHFSA-N	310.461	4.610	5	40	DJBB	
CCCOc1ccc(Cl)cc1CNc1ccc([N+](=O)[O-])cc1	408613113	XLXBZFLYYDSYKG-UHFFFAOYSA-N	320.776	4.649	5	40	DJBB	
CN(C)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1	3898930	JLKXFJYJQIIJHO-UHFFFAOYSA-N	313.424	4.551	5	40	DJBB	
C[N+]1(CCCCCCC[N+]2(C)CCCCCC2)CCCCCC1	4426199	LELKEOCWQWHQJJ-UHFFFAOYSA-N	324.597	4.978	5	40	DJBB	
CC(C)(C)c1ccc2oc(Cc3cccc([N+](=O)[O-])c3)nc2c1	199797790	ZEVNMWAACUXFQC-UHFFFAOYSA-N	310.353	4.624	5	40	DJBB	
COC(=O)c1cc(-c2ccccc2)nc2c1ccc1ccccc12	1703598	ZJFDIBZIPMFLNY-UHFFFAOYSA-N	313.356	4.842	5	40	DJBB	
O=[N+]([O-])c1ccc(N2CCC[C@@H]2c2ccsc2)c(Cl)c1	48265306	FPLLOVZMJIKZOI-CYBMUJFWSA-N	308.790	4.651	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3cc(Cl)ccc3Cl)oc2c1	73640076	RCDMEOGLNNRCDS-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
Cc1nc2c(ccc3ccccc32)c(O)c1CN1CCCC[C@@H]1C	8691925	MBOWWKLFHMCHCT-AWEZNQCLSA-N	320.436	4.776	5	40	DJBB	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2F)c2ncccc12	12563043	DUUGPTQUMDUCSY-UHFFFAOYSA-N	318.304	4.572	5	40	DJBB	
O=[N+]([O-])c1cccc([C@@H](O)c2ccc3c(c2)oc2ccccc23)c1	226296971	OMSNDHCXHIQLAU-LJQANCHMSA-N	319.316	4.576	5	40	DJBB	
Cc1ccc(-c2nccc3c2[nH]c2ccc([N+](=O)[O-])cc23)cc1	96316108	KZEPWTCNNKLJDX-UHFFFAOYSA-N	303.321	4.600	5	40	DJBB	
O=C(c1ccccc1)c1cc2ccccc2n2c1nc1ccccc12	3194610	DOZCZJSTNZXHOO-UHFFFAOYSA-N	322.367	4.872	5	40	DJBB	
O=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccccc2)cc1	6346148	RCFJRHRJIZVTEP-UHFFFAOYSA-N	304.349	4.796	5	40	DJBB	
O=c1oc2ccc3ccccc3c2cc1-c1nc(C2CC2)cs1	533445	HPWRUKFPKNDJCH-UHFFFAOYSA-N	319.385	4.947	5	40	DJBB	
O=[N+]([O-])c1ccc(C=Cc2ccc(Br)cc2)cc1	1857524530	DFAOJKUHONBIMN-UHFFFAOYSA-N	304.143	4.528	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(/C=C/c3ccc(Cl)cc3)oc2c1	226249776	CWHDLUWXHWXJKA-FPYGCLRLSA-N	300.701	4.560	5	40	DJBB	
CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	568940	IDAKEWWEPONDJY-GCZGRYASSA-N	324.380	4.760	5	40	DJBB	
O=[N+]([O-])c1ccc2oc(/C=C/c3ccc(Cl)cc3)nc2c1	7717434	HQLBLTVKNFSLDB-FPYGCLRLSA-N	300.701	4.560	5	40	DJBB	
O=[N+]([O-])c1ccc(Cl)c(/C=C\c2ccc3ccccc3n2)c1	4824307	DVZVCFMQPKAJSR-VURMDHGXSA-N	310.740	4.967	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(/C=C/c3cccc(F)c3)sc2c1	7746484	WTZZOZKXIMPVJL-QPJJXVBHSA-N	300.314	4.514	5	40	DJBB	
Cc1nccc2c(C)c3c(cc12)c1ccccc1n3CC[C@H]1CO1	8628712	AJTZGXROIGJWTK-HNNXBMFYSA-N	316.404	4.748	5	40	DJBB	
COc1ccc(Nc2c([N+](=O)[O-])sc3ccccc23)cc1	4575024	ASMKKXOINQQUEH-UHFFFAOYSA-N	300.339	4.562	5	40	DJBB	
O=Cc1ccc(Oc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1	6874062	GNOZIAAGGBYQEZ-UHFFFAOYSA-N	319.316	4.867	5	40	DJBB	
CC(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	42333	GCIUFRSMYHXALJ-UHFFFAOYSA-N	319.744	4.591	5	40	DJBB	
COc1ccc2c(cnc3c4cc(OC)c(OC)cc4ccc23)c1	13220656	ODTIETJGJCIYGE-UHFFFAOYSA-N	319.360	4.567	5	40	DJBB	
N#C[C@H]1Cc2c(Cl)ccc(Cl)c2-c2cc([N+](=O)[O-])ccc21	133197	ICQGKTKEVLVMRH-MRVPVSSYSA-N	319.147	4.732	5	40	DJBB	
O=[N+]([O-])c1cccc2ccc(/C=C/c3ccccc3Cl)nc12	6510682	CSRKTJIYJHVFHE-CSKARUKUSA-N	310.740	4.967	5	40	DJBB	
O=[N+]([O-])c1cccc(-c2nc3c([nH]2)-c2cccc4cccc-3c24)c1	325305	IBIDKUIGXOBPMR-UHFFFAOYSA-N	313.316	4.786	5	40	DJBB	
COc1ccc2c(ccc3ncnc(Nc4ccccc4)c32)c1	1556799	NLWXZTWSFHBPMT-UHFFFAOYSA-N	301.349	4.535	5	40	DJBB	
O=[N+]([O-])c1cccnc1Oc1ccc(Oc2ccccc2)cc1	8747216	FYWQJYKNZKPPGG-UHFFFAOYSA-N	308.293	4.574	5	40	DJBB	
O=[N+]([O-])c1cccc(CSc2ncc(Cl)cc2Cl)c1	13020843	LDSZZCABVRDBMR-UHFFFAOYSA-N	315.181	4.589	5	40	DJBB	
Cc1ccc(C(=O)c2c(C)ccc3ccccc23)cc1[N+](=O)[O-]	226294339	RXJYGQGHVBJXCZ-UHFFFAOYSA-N	305.333	4.596	5	40	DJBB	
Cc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-]	226293423	QTUTWWDDVQJOPM-HXUWFJFHSA-N	319.360	4.652	5	40	DJBB	
Cc1cc(NCCN2CCCCC2)c2ccc3ccccc3c2n1	99043	QITUAKDIBCEXLI-UHFFFAOYSA-N	319.452	4.594	5	40	DJBB	
O=[N+]([O-])c1ccccc1[C@H]1O[C@H]2CCCC[C@@H]2c2sccc21	4786540	VYKPCSZZOGRVCW-VBNZEHGJSA-N	315.394	4.802	5	40	DJBB	
Cc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c(Cl)c1	226247038	LLZGRBZZOSLOPO-UHFFFAOYSA-N	302.717	4.673	5	40	DJBB	
O=[N+]([O-])c1ccc(COc2ccccc2-c2ccccc2)cc1	6128630	JWFCOZWWBKUPIL-UHFFFAOYSA-N	305.333	4.841	5	40	DJBB	
CC(C)(C)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1	12656825	PBPYZVGYUDIEHZ-MDWZMJQESA-N	324.380	4.544	5	40	DJBB	
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@H]2CCCC[C@H]2C2=C1CCCC2	4061020	XUHCPTZAIMAKDK-YTQUADARSA-N	306.514	4.547	5	40	DJBB	biogenic
Cc1nnc(SCc2nc3ccccc3c3ccccc23)s1	282590	HGERAFOTYCLLCY-UHFFFAOYSA-N	323.446	4.840	5	40	DJBB	
C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1	4299784	YVWIYJDSQDRMLV-SNVBAGLBSA-N	310.275	4.787	5	40	DJBB	
O=[N+]([O-])c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1	73642128	VWRZVEJMVIAVNL-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
Cc1cccc(C(=O)Nc2ccnc3c2ccc2ccccc23)c1	40384366	NPYMAZSESIQSBY-UHFFFAOYSA-N	312.372	4.949	5	40	DJBB	
C[C@H](c1cc2ccccc2o1)N(C)Cc1ccc([N+](=O)[O-])cc1	36753869	IASBMPBMWUVNSZ-CYBMUJFWSA-N	310.353	4.534	5	40	DJBB	
CC[N+](CC)(CC)CCOc1ccccc1Cc1ccccc1	5469453	YAJIMGRZGQIJME-UHFFFAOYSA-N	312.477	4.533	5	40	DJBB	
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2C2=C1CCCC2	12662345	XUHCPTZAIMAKDK-BHIYHBOVSA-N	306.514	4.547	5	40	DJBB	biogenic
CC(C)=CCC[C@H](C)CCOC(=O)c1ccc([N+](=O)[O-])cc1	5368212	WHOLCVSZXDEGFH-AWEZNQCLSA-N	305.374	4.524	5	40	DJBB	
O=[N+]([O-])c1ccc(-c2nc3sccn3c2-c2ccccc2)cc1	32131532	WRHGRWBUEXQSOQ-UHFFFAOYSA-N	321.361	4.638	5	40	DJBB	
O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2cc(Cl)ccc2c1	68606600	WEEQYLHWHYWJEO-UHFFFAOYSA-N	311.724	4.632	5	40	DJBB	
CC(C)c1ccc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1	408565016	AYTBRXSCBNNGGK-SFHVURJKSA-N	308.381	4.700	5	40	DJBB	
COC(=O)CCCC(=O)c1cc2ccccc2c2ccccc12	575359171	WGIKEGJWSMEUBH-UHFFFAOYSA-N	306.361	4.519	5	40	DJBB	
Cc1ccc(N2Cc3nc4c(ccc5ccccc54)cc3C2=O)cc1	96026294	HTCKHUSTZCFJBC-UHFFFAOYSA-N	324.383	4.857	5	40	DJBB	
CC(C)[N+]1(C(C)C)CC[N+](C(C)C)(C(C)C)[C@H]2CCCC[C@@H]21	1681120	DODWBXHHQLYXAS-PMACEKPBSA-N	310.570	4.578	5	40	DJBB	
CC[C@@]1(C)CC[C@@](C)(CC)c2c1cc([N+](=O)[O-])c(C)c2[N+](=O)[O-]	1633864	HERBVGQQCCTIQT-DLBZAZTESA-N	320.389	4.941	5	40	DJBB	
O=[N+]([O-])c1cc(Cl)c(N2CCc3ccccc32)c(Cl)c1	252482587	DJSSLHCOHBIUCN-UHFFFAOYSA-N	309.152	4.596	5	40	DJBB	
Cc1ccc(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1	67192475	OPPQDLHBTCIRSR-UHFFFAOYSA-N	311.366	4.770	5	40	DJBB	
Cc1cc(OC(=O)c2cccc([N+](=O)[O-])c2C)ccc1C(C)C	4713594	DGZKBCLJRMSQAC-UHFFFAOYSA-N	313.353	4.554	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1	216868547	IUIDUIQSXZYLDZ-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3Cl)oc12	73642565	SDJVJMZBGJVLRC-UHFFFAOYSA-N	302.717	4.619	5	40	DJBB	
O=[N+]([O-])c1ccc(-n2cccc2-c2nc3ccccc3s2)cc1	7099504	AUKAEUUEEKRXNP-UHFFFAOYSA-N	321.361	4.662	5	40	DJBB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1	568913	DXEXNWBWFCNUNY-GFCCVEGCSA-N	312.369	4.669	5	40	DJBB	
Cc1ccc(NC(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2C)cc1	6204792	XCFBOOGZNUYINA-UHFFFAOYSA-N	319.748	4.509	5	40	DJBB	
CC(C)(C)OC(=O)Nc1cc(C2=CCCCC2)ccc1[N+](=O)[O-]	71789990	FBPFMIPOQMRZNG-UHFFFAOYSA-N	318.373	4.899	5	40	DJBB	
Cc1c(C)n(C2CCCC2)c2ncn3c4ccccc4nc3c12	5451098	XPRJLHPTRCWWTR-UHFFFAOYSA-N	304.397	4.569	5	40	DJBB	
CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)s1	125362	CXTKLJSFJQGFET-UHFFFAOYSA-N	313.787	4.664	5	40	DJBB	
CC(=O)c1ccc(SCc2ccc(Cl)cc2)c([N+](=O)[O-])c1	8148546	JRSBBIQFRFPWEA-UHFFFAOYSA-N	321.785	4.743	5	40	DJBB	
CCC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1	2622561	SUGOGLFUBJOZFU-UHFFFAOYSA-N	305.717	4.633	5	40	DJBB	
O=C(Nc1ccc2sc3ccccc3c(=O)c2c1)C1CCCC1	4783701	ZXOYJIGWOILQLG-UHFFFAOYSA-N	323.417	4.543	5	40	DJBB	
O=[N+]([O-])c1cc(Cl)ccc1N1CCC[C@@H]1c1ccsc1	58292376	QNZCKTDZWQHCBC-GFCCVEGCSA-N	308.790	4.651	5	40	DJBB	
O=c1c2sc3ccccc3[nH]c=2c2cccc3cccc1c32	104230075	LUDZEVNGTWMNHV-UHFFFAOYSA-N	301.370	4.621	5	40	DJBB	
Cc1cccn2c([N+](=O)[O-])c(-c3ccc(Cl)c(Cl)c3)nc12	71405337	VSPRSSQFCWKNKN-UHFFFAOYSA-N	322.151	4.525	5	40	DJBB	
CC(=O)Nc1c2ccccc2n2c(C)nc3ccc(Cl)cc3c12	541169	JCQVROSHNXXVKQ-UHFFFAOYSA-N	323.783	4.561	5	40	DJBB	
O=c1c(Cl)c2oc3ccc(Cl)cc3nc-2c2ccccc12	4539043	BLKLAPRTGPMWRT-UHFFFAOYSA-N	316.143	4.753	5	40	DJBB	
CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1Br	2187269	LNHIQANHUZKWHC-UHFFFAOYSA-N	314.223	4.952	5	40	DJBB	
CC(C)(C[N+](C)(C)C)[C@H]1O[C@@H]2CCCC[C@@H]2C2=C1CCCC2	12662347	XUHCPTZAIMAKDK-QRQLOZEOSA-N	306.514	4.547	5	40	DJBB	
Cc1cc([N+](=O)[O-])c(NCCCc2ccccc2)cc1Cl	165703407	OLTADCWSUMXCTA-UHFFFAOYSA-N	304.777	4.601	5	40	DJBB	
CCC[N+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	1322424	IPIIRIDTLMGTCC-UHFFFAOYSA-N	319.472	4.602	5	40	DJBB	
Cc1ccc([N+](=O)[O-])c(NC(=O)Nc2cccc(Cl)c2)c1C	6922727	ZJFLFPZZDRYSPO-UHFFFAOYSA-N	319.748	4.509	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1	216744338	HGDNXHMBBJKRNC-UHFFFAOYSA-N	309.108	4.710	5	40	DJBB	
O=C1N[C@@H](c2c3ccccc3cc3ccccc23)Nc2ccccc21	20244021	AMSIZMCDFZQNRW-NRFANRHFSA-N	324.383	4.847	5	40	DJBB	
O=[N+]([O-])c1ccc(/C=C\c2cccc3ccccc23)c([N+](=O)[O-])c1	13402741	PIBSPTNFNZNNJZ-HJWRWDBZSA-N	320.304	4.827	5	40	DJBB	
CC[C@H](C)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C	569046	DORMTZGJTNDOPU-LBPRGKRZSA-N	312.369	4.669	5	40	DJBB	
CC[C@]1(C)CC[C@@](C)(CC)c2c1cc([N+](=O)[O-])c(C)c2[N+](=O)[O-]	1633865	HERBVGQQCCTIQT-IAGOWNOFSA-N	320.389	4.941	5	40	DJBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(C)c(Cl)c3)oc12	73642616	KEUBESUILPIDQA-UHFFFAOYSA-N	316.744	4.927	5	40	DJBB	
CC(=O)c1ccc(Nc2cccc3ccccc23)c([N+](=O)[O-])c1	225209141	YBSRNVQHNGVEEH-UHFFFAOYSA-N	306.321	4.694	5	40	DJBB	
O=C1c2ccccc2CC[C@H]1c1ccc([N+](=O)[O-])c2ccccc12	169800193	ZHMYTTPFCYDPQY-SFHVURJKSA-N	317.344	4.661	5	40	DJBB	
N#C[C@@H]1Cc2c(Cl)ccc(Cl)c2-c2cc([N+](=O)[O-])ccc21	133195	ICQGKTKEVLVMRH-QMMMGPOBSA-N	319.147	4.732	5	40	DJBB	
O=C(CCC1OCCCO1)c1c2ccccc2cc2ccccc12	2581290	ZVZNVQRYUYDQKR-UHFFFAOYSA-N	320.388	4.719	5	40	DJBB	
O=c1c2ccccc2oc2nc(-c3ccc(Cl)cc3)ccc12	1395742	RTQPAKCXMFJWQX-UHFFFAOYSA-N	307.736	4.662	5	40	DJBB	
COC(=O)c1cccc2c1cc(Br)c1ccccc12	1593464	TURHFFSHWLAARG-UHFFFAOYSA-N	315.166	4.542	5	40	DJBB	
O=[N+]([O-])c1ccc([C@H]2O[C@H]3CCCC[C@@H]3c3sccc32)cc1	6668263	UHKDUGWDVMZEAD-CWRNSKLLSA-N	315.394	4.802	5	40	DJBB	
CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	6116825	UGCNQRUXGRLECQ-YGLIYXGISA-N	324.380	4.760	5	40	DJBB	
COc1c([N+](=O)[O-])cc(Oc2ccccc2)c2nc(C)cc(C)c12	8306537	LGQUDOKATXRMBY-UHFFFAOYSA-N	324.336	4.561	5	40	DJBB	
O=[N+]([O-])c1cccn2cc(-c3ccc(-c4ccccc4)cc3)nc12	82238007	DBTCVSXLGVBHON-UHFFFAOYSA-N	315.332	4.577	5	40	DJBB	
O=[N+]([O-])c1ccccc1NC1c2ccccc2Oc2ccccc21	4707253	UOUDUFDHSNINND-UHFFFAOYSA-N	318.332	4.902	5	40	DJBB	
O=C(c1ccccc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	6786269	DRJNNPJVJFHQES-UHFFFAOYSA-N	324.380	4.570	5	40	DJBB	
Cc1c(C(=O)c2ccc(-c3ccccc3)cc2)cccc1[N+](=O)[O-]	226293339	FLTYFRGVLXGGFJ-UHFFFAOYSA-N	317.344	4.801	5	40	DJBB	
O=[N+]([O-])c1ccc([C@@H](O)c2ccc3c(c2)oc2ccccc23)cc1	226296954	JBEXAOKVBGRWPC-LJQANCHMSA-N	319.316	4.576	5	40	DJBB	
Cc1ccc(NC(=O)Nc2cccc3ccccc23)c([N+](=O)[O-])c1	6922619	PHNXVBQVWYXFHN-UHFFFAOYSA-N	321.336	4.700	5	40	DJBB	
Cc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)o2)cc1[N+](=O)[O-]	85345519	GQFKCZXEHOMMDH-UHFFFAOYSA-N	319.320	4.707	5	40	DJBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3cccc4ccccc34)oc12	73639271	VKDFAWMVOKBVOG-UHFFFAOYSA-N	304.305	4.865	5	40	DJBB	
Cc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1	5588304	LECRLEKWCSWANY-UHFFFAOYSA-N	311.366	4.770	5	40	DJBB	
Cc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)o2)c([N+](=O)[O-])c1	85345463	QCJYQNQQROVHFQ-UHFFFAOYSA-N	319.320	4.707	5	40	DJBB	
CCC1(CC)O[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21	59326	NXAXIDSMCSDWGB-KRWDZBQOSA-N	312.369	4.751	5	40	DJBB	
O=[N+]([O-])c1cccc(-c2csc(-c3c[nH]c4ccccc34)n2)c1	152215	WLODPMIASKYRBQ-UHFFFAOYSA-N	321.361	4.867	5	40	DJBB	
CC[N+](C)(CC)C[C@@H](C)Oc1ccccc1Cc1ccccc1	5469397	VBCQLYXVPSLUEU-GOSISDBHSA-N	312.477	4.531	5	40	DJBB	
C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@H]1c1cccnc1	1718340	DHZLAIBCAABUSU-PBVYKCSPSA-N	322.259	4.870	5	40	DJBB	
CC(=O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	8148252	WPFJWVJPPYFXDZ-UHFFFAOYSA-N	324.258	4.560	5	40	DJBB	
C[N+]1(Cc2ccc(Cl)cc2Cl)CCC[C@@H]1c1cccnc1	1718338	QKXBESHCXMNDMS-OQHSHRKDSA-N	322.259	4.870	5	40	DJBB	
O=C(O)c1cc(-c2cccs2)nc2ccc3ccccc3c12	93111	SWGAQGJHKYCYOC-UHFFFAOYSA-N	305.358	4.815	5	40	DJBB	
O=[N+]([O-])c1ccc(Oc2ccc(Nc3ccccc3)cc2)nc1	12539768	WPXTTWFSUZJGBR-UHFFFAOYSA-N	307.309	4.526	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3ccc[nH]3)cc(-c3ccccc3)c2c1	84560065	XMZDVUKFGXGPHX-UHFFFAOYSA-N	315.332	4.805	5	40	DJBB	
O=[N+]([O-])c1ccc2nc(-c3ccc4c5c(cccc35)CC4)oc2c1	226296065	QJOODGUBLZHFTN-UHFFFAOYSA-N	316.316	4.655	5	40	DJBB	
CCN(CC)CCCCNc1ccnc2cc3ccccc3cc12	19142557	FKRQQYCXQGWVLN-UHFFFAOYSA-N	321.468	4.922	5	40	DJBB	
O=[N+]([O-])c1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1	1504250171	BCVBHKCFCJURPZ-UHFFFAOYSA-N	319.185	4.684	5	40	DJBB	
Cc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	3148545	AHEHCTQHEGWTRN-UHFFFAOYSA-N	316.313	4.727	5	40	DJBB	
O=c1oc(=O)c2ccc3ccccc3c2c2c1ccc1ccccc12	3843365	PEDBPNWKYZGNHO-UHFFFAOYSA-N	324.335	4.613	5	40	DJBB	biogenic
Cc1cc(NC(=O)c2ccccc2)c2ccc3ccccc3c2n1	40384437	ZJHMGMFGFPQUGW-UHFFFAOYSA-N	312.372	4.949	5	40	DJBB	
CC(C)c1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	4699648	QPLXUQBOVZSFBM-UHFFFAOYSA-N	318.760	4.624	5	40	DJBB	
COC(=O)Cc1c2ccccc2cc2c1ccc1ccccc12	2032149	NPXQCYDDEJLMFO-UHFFFAOYSA-N	300.357	4.862	5	40	DJBB	in-vitro
Cc1c(Cl)cccc1-c1nc2cc([N+](=O)[O-])cc(C)c2o1	226248289	SSPXGESCCCGRPU-UHFFFAOYSA-N	302.717	4.673	5	40	DJBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3cccc(Cl)c3)oc12	73642570	NDLSKAJASRIULJ-UHFFFAOYSA-N	302.717	4.619	5	40	DJBB	
COc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1	57690	ZPCVGYBSUXVZLD-UHFFFAOYSA-N	302.329	4.622	5	40	DJBB	biogenic,in-vitro
C1=Cc2nc1ccc1ccc([nH]1)c1nc(ccc3ccc2[nH]3)C=C1	3847135	ZQRKABISYYLVRN-UHFFFAOYSA-N	310.360	4.656	5	40	DJBB	
Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1	1463349	HFWVZOMKZIGPHJ-OAHLLOKOSA-N	314.772	4.538	5	40	DJBB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3ccccc3[nH]2)o1	85345435	NZTZLGHHFHGBDI-UHFFFAOYSA-N	319.320	4.707	5	40	DJBB	
O=[N+]([O-])c1cccc(/C=C(\Cl)c2nc3ccccc3s2)c1	98053863	AIPNOFAOIAQQOF-XFXZXTDPSA-N	316.769	4.941	5	40	DJBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N(CC)c1ccccc1	226316195	HZEFMWDMZUYYQE-UHFFFAOYSA-N	304.777	4.969	5	40	DJBB	
O=[N+]([O-])c1cccc(-n2cccc2-c2nc3ccccc3s2)c1	409191225	DRLPKGCCNVAKRB-UHFFFAOYSA-N	321.361	4.662	5	40	DJBB	
COc1ccc(C)cc1Sc1ccc([N+](=O)[O-])cc1Cl	1628059	UUCONQBVTBNNEX-UHFFFAOYSA-N	309.774	4.716	5	40	DJBB	
CC(C)c1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1	3255750	OKPKNCVAFRCSQD-UHFFFAOYSA-N	315.398	4.527	5	40	DJBB	
CC(C)c1c2cnn(C(C)C)c2nc2c1oc1cc(O)ccc12	96116327	ZCELWBXWCVQHMA-UHFFFAOYSA-N	309.369	4.741	5	40	DJBB	biogenic
O=[N+]([O-])c1c2ccccc2c(Br)c2ccccc12	9201903	GPJVNZGKVVMVHA-UHFFFAOYSA-N	302.127	4.664	5	40	DJBB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCc2ccccc21	59484666	IUFRBVCHMXNNEC-UHFFFAOYSA-N	322.286	4.698	5	40	DJBB	
CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc23)C1=O	408812813	BXNVXHUVULCVPT-BOPFTXTBSA-N	319.385	4.659	5	40	DJBB	
CC1(C)C[C@H]2C[C@@](C)(CN2C/C=C/c2ccccc2[N+](=O)[O-])C1	100099880	ZAUCSMJFMXGUQG-NRUXISPGSA-N	314.429	4.509	5	40	DJBB	
CC[C@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1	799305	ILGORLQHTRVECO-LBPRGKRZSA-N	312.369	4.669	5	40	DJBB	
Cc1ccc(C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1[N+](=O)[O-]	100487337	UQFRJQGTMWRTLU-SCQRFTTHSA-N	305.805	4.732	5	40	DJBB	
CCOc1ccc2ccccc2c1CNc1ccc([N+](=O)[O-])cc1	408603907	CBMBZOADRUYKFH-UHFFFAOYSA-N	322.364	4.759	5	40	DJBB	
Cc1ccc([N+](=O)[O-])c(NC(=O)Nc2ccc(Cl)cc2)c1C	6922726	MKZKCBXKVDYRBY-UHFFFAOYSA-N	319.748	4.509	5	40	DJBB	
Cc1ccc2c(oc(=O)c3cnc4c5ccccc5oc4c32)c1C	11865285	SCYSVTNOWKNGEI-UHFFFAOYSA-N	315.328	4.857	5	40	DJBB