smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCn1c2cc(O)ccc2c2ccc3ccc(O)cc3c21	27301744	CISOGHUEGKGOAS-UHFFFAOYSA-N	277.323	4.379	5	1	CIBF	
CN(C)C(=O)/C=C/c1c2ccccc2cc2ccccc12	103228237	OZBAIPAXUUQYIF-VAWYXSNFSA-N	275.351	4.094	5	1	CIBF	
Cc1ccc2[nH]c(-c3ccccc3)c([N+](=O)[O-])c2c1	206038152	AYXXJJSYXXCQOQ-UHFFFAOYSA-N	252.273	4.052	5	3	CIBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1ccc(F)cc1	587645471	BNWYOCQKZSIZJB-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
O=[N+]([O-])c1cccc(Nc2ccnc3cc(F)ccc23)c1	1857559775	ZWAOIDMWECCQPP-UHFFFAOYSA-N	283.262	4.026	5	1	CIBF	
CCC[n+]1c2ccccc2cc2[nH]c3ccccc3c21	6381445	STNRCKNDRWBYOF-UHFFFAOYSA-O	261.348	4.172	5	1	CIBF	
C[n+]1c2ccccc2c(Cl)c2oc3ccccc3c21	13555508	HDXPLVZJBNFHQD-UHFFFAOYSA-N	268.723	4.217	5	1	CIBF	
COc1ccc(-c2coc3ccc([N+](=O)[O-])cc23)cc1	1857617216	ZLUISAHVZQSABO-UHFFFAOYSA-N	269.256	4.017	5	1	CIBF	
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(Cl)cc12	1633361	CZVGDUOHOZZHFG-UHFFFAOYSA-N	274.707	4.500	5	1	CIBF	
C[C@@H](O)CNCc1ccc2ccc3cccc4ccc1c2c34	26469180	LQTHAZYQBCEYFW-CYBMUJFWSA-N	289.378	4.054	5	1	CIBF	
COc1ccc2[nH]c3c(C)c4ccnc(N)c4c(C)c3c2c1	3930	GQOTXHITKRSNDO-UHFFFAOYSA-N	291.354	4.077	5	1	CIBF	
CCCCc1c(=O)c2cccc(Cl)c2n2ccccc12	377819856	UXXFAQMJBVYVCS-UHFFFAOYSA-N	285.774	4.449	5	1	CIBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1cccc(F)c1	587645443	BGQAQWUDPFIPDA-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
Cc1oc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1[N+](=O)[O-]	587268908	NCWHDIIKJBGBKF-UHFFFAOYSA-N	299.330	4.337	5	1	CIBF	
Cn1c2nc3ccccc3c-2cc2cc(Cl)ccc21	13475316	PPGAGAYKWZKFCB-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
COc1cc2ccc3c(OC)cccc3c2c(OC)c1OC	13724722	DWZYZZWFOUEMPH-UHFFFAOYSA-N	298.338	4.027	5	1	CIBF	
O=c1cc(-c2ccccc2)oc2c1ccc1cccc(O)c12	49781493	UQEKEVFKEDHKOB-UHFFFAOYSA-N	288.302	4.319	5	1	CIBF	in-vivo
COc1cc2ccc3cc(O)c(C)cc3c2c(OC)c1OC	98082157	LZLXJTVWFYBBNC-UHFFFAOYSA-N	298.338	4.033	5	1	CIBF	
CCCCNC[C@H](O)c1cc2ccccc2c2ccccc12	169331409	PZTBXLKVJSICGM-FQEVSTJZSA-N	293.410	4.416	5	1	CIBF	
CC[C@H](C)c1ccc2[nH]c(C)c(-n3ccc([N+](=O)[O-])n3)c2c1	587642334	LIEBFFIEQAALNC-JTQLQIEISA-N	298.346	4.084	5	1	CIBF	
CCc1[nH]c2ccc([C@H](C)CC)cc2c1C[C@H](C)[N+](=O)[O-]	587643662	VXYSTJJWVXFAEQ-NEPJUHHUSA-N	288.391	4.452	5	1	CIBF	
O=[N+]([O-])c1ccc2c(O)c(-c3ccccc3Cl)[nH]c2c1	587644729	LUCLOMVPLVANAV-UHFFFAOYSA-N	288.690	4.102	5	1	CIBF	
CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12	5524972	ADZLKYIUIDQSBV-UHFFFAOYSA-N	292.426	4.116	5	1	CIBF	in-vitro
O=C(c1coc2cc([N+](=O)[O-])ccc12)C1CCCCC1	587280206	NXKWLTOTWYEFAU-UHFFFAOYSA-N	273.288	4.104	5	1	CIBF	
O=[N+]([O-])c1cc2nc(C3(F)CCCCC3)[nH]c2cc1Cl	587131971	XWNURMHIPHMIPY-UHFFFAOYSA-N	297.717	4.253	5	1	CIBF	
CCc1coc2c1c(=O)oc1c3ccccc3ccc21	45335414	UVOWGWMTCLTYNT-UHFFFAOYSA-N	264.280	4.255	5	1	CIBF	
Cc1cc2[nH]c(CC3CCCCCC3)nc2cc1[N+](=O)[O-]	587960110	FQVUPGGPLGFTLI-UHFFFAOYSA-N	287.363	4.292	5	1	CIBF	
CCOc1cccc2c1ccc1c3occ(C)c3c(=O)oc21	45393003	CKVYWBKPPGYYFF-UHFFFAOYSA-N	294.306	4.400	5	1	CIBF	
Oc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12	100660626	ZQYOQCNMVHHMSG-UHFFFAOYSA-N	273.295	4.008	5	1	CIBF	
Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc([N+](=O)[O-])ccc12	587646160	WAAGYEXHCUTAGQ-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
Cc1oc2c(cc(O)c3cc(O)ccc32)c2cccc1-2	1662100	SVMFVMNFRYHQRJ-UHFFFAOYSA-N	264.280	4.410	5	1	CIBF	
CC(C)=C(Cl)c1ccc2cc([N+](=O)[O-])ccc2n1	84727840	ATWPLEGYUMSGRB-UHFFFAOYSA-N	262.696	4.133	5	1	CIBF	
COc1cc2oc(=O)cc(C)c2c2oc3ccccc3c12	40565507	YTQXMGHYWARESE-UHFFFAOYSA-N	280.279	4.009	5	1	CIBF	
Cn1c2c3ccccc3nc-2cc2c(Cl)cccc21	168834778	DHQGOAGYGIVRJI-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
O=[N+]([O-])c1cccc(-c2cc3c4c(cccc4n2)CC3)c1F	587210245	LBGCLCRIYVAKLQ-UHFFFAOYSA-N	294.285	4.048	5	1	CIBF	
O=[N+]([O-])c1ccc2c(O)c(-c3ccc(Cl)cc3)[nH]c2c1	587644794	OEDALWZFMWWING-UHFFFAOYSA-N	288.690	4.102	5	1	CIBF	
COCCNCc1ccc2ccc3cccc4ccc1c2c34	26400237	FIVQAWJBBLYGLV-UHFFFAOYSA-N	289.378	4.320	5	1	CIBF	
CCc1ccc2nc(-c3cccc([N+](=O)[O-])c3C)[nH]c2c1	587261191	XYBRHYQDCSPQQH-UHFFFAOYSA-N	281.315	4.009	5	1	CIBF	
Cc1c(CC[C@@H](C)[N+](=O)[O-])[nH]c2c(C)cc(Cl)cc12	587627063	MSHDXYSRYKOYIO-SECBINFHSA-N	280.755	4.036	5	1	CIBF	
CCc1c(-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587645680	HQUGVJNFBREUJP-UHFFFAOYSA-N	284.290	4.445	5	1	CIBF	
C=Cc1cc(C(=O)O)cc2ccc3c(C)c(O)ccc3c12	238789656	ZMHWEILZPGDCSF-UHFFFAOYSA-N	278.307	4.348	5	1	CIBF	
Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2ccccc2)c[nH]1	40915530	ZLSQJGGOQIVOOH-UHFFFAOYSA-N	294.314	4.037	5	1	CIBF	
Cc1cccc(CC(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587279957	WLTAFKIVLLSZEX-UHFFFAOYSA-N	295.294	4.075	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2cc(F)ccc21	49110136	ZQOFKGFGEOESHJ-UHFFFAOYSA-N	269.319	4.094	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2cc([C@H](C)O)ccc21	49112486	YAYSDEBVQJIZCJ-ZDUSSCGKSA-N	295.382	4.008	5	1	CIBF	
Cn1c2ccccc2c(=Nc2ccccc2)c2cc(N)ccc21	379420248	ZJAPFQSMMOZNLJ-UHFFFAOYSA-N	299.377	4.146	5	1	CIBF	
Cc1[nH]c2cccc(F)c2c1Oc1ccccc1[N+](=O)[O-]	587634917	BVQBNNXRSMABFQ-UHFFFAOYSA-N	286.262	4.316	5	1	CIBF	
C[C@H](O)CNCc1ccc2ccc3cccc4ccc1c2c34	26469187	LQTHAZYQBCEYFW-ZDUSSCGKSA-N	289.378	4.054	5	1	CIBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccncc1	587649455	VFGOZNYPXMGSST-UHFFFAOYSA-N	295.342	4.436	5	1	CIBF	
Cc1c(-c2nc3c(C)ccc(C)c3[nH]2)cccc1[N+](=O)[O-]	587260830	HWWFDARKOAWTRY-UHFFFAOYSA-N	281.315	4.063	5	1	CIBF	
Cc1ccc(Cl)c2sc3ccccc3c(=O)c12	26260857	RWQIVPZPNPVMAG-UHFFFAOYSA-N	260.745	4.377	5	1	CIBF	
O=c1oc2c3ccccc3c(Cl)cc2c2occc12	35034156	NWAIFRZFTCPSFY-UHFFFAOYSA-N	270.671	4.346	5	1	CIBF	
Cc1ccc2nc3n(C)c4ccccc4c(C)c-3c2c1	5160947	PUGNFTALAPAHFL-UHFFFAOYSA-N	260.340	4.448	5	1	CIBF	
O=[N+]([O-])c1cc(Cl)cc2[nH]c(/C=C/c3ccccc3)nc12	299868920	SSCUQXBAFVZUJT-VOTSOKGWSA-N	299.717	4.295	5	1	CIBF	
Cc1ccccc1C(C)(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587955667	SMYQENDOFCHCPM-UHFFFAOYSA-N	295.342	4.105	5	1	CIBF	
O=[N+]([O-])c1ccc(F)cc1-c1cc2c3c(cccc3n1)CC2	587213935	TUQJWBKWWAILBM-UHFFFAOYSA-N	294.285	4.048	5	1	CIBF	
CC[C@@H]1C[N@@+]23CCc4c([nH]c5ccccc45)[C@@H]2C[C@H]1CC3	299816201	UCISNOWNAWIOQU-PYYSJVIDSA-N	281.423	4.032	5	1	CIBF	
Cn1c2c3cc(Cl)ccc3nc-2cc2ccccc21	377836305	DKKAJTZYSKRJHU-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
Cc1ccc(C)c(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587279720	PLIFPCJMLDGNCJ-UHFFFAOYSA-N	295.294	4.189	5	1	CIBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccccc3[nH]2)ccc1Cl	51023578	KSMJVPIFDDQMGC-VURMDHGXSA-N	299.717	4.295	5	1	CIBF	
Cc1c2cccc-2c(OCCO)cc2c1[nH]c1ccccc12	1654431	ANCSJFLCELAGIP-UHFFFAOYSA-N	291.350	4.105	5	1	CIBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cccc(F)c12	587636167	SZYAFINQOUHBEA-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
Cc1c(-c2cccc(F)c2)[nH]c2cc([N+](=O)[O-])ccc12	587645659	GNOPVUAUXYJELZ-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
c1ccc2c(c1)c1ccccc1c1[nH]c([C@H]3CCOC3)nc21	586911674	KTJMTXRTVOBYBL-LBPRGKRZSA-N	288.350	4.373	5	1	CIBF	
Cc1oc(-c2nc3c(C)c(Cl)ccc3[nH]2)cc1[N+](=O)[O-]	587269238	UBZXIOHFVXVQSN-UHFFFAOYSA-N	291.694	4.001	5	1	CIBF	
Cc1c(-c2cccc(F)c2F)[nH]c2cc([N+](=O)[O-])ccc12	587646137	UTKRMLGZCVPITA-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
CC(C)(Cl)c1nc2c3cccnc3c3ncccc3c2[nH]1	587008207	LVGWEOCGVVMZDV-UHFFFAOYSA-N	296.761	4.133	5	1	CIBF	
COc1cccc2c1cc1sc3ccccc3c1[n+]2C	66156456	WLPABYROFNRYCB-UHFFFAOYSA-N	280.372	4.041	5	1	CIBF	
c1c[nH]c(-c2nc3ccccc3c3nc4ccccc4n23)c1	42964435	LQSCLCXMNAPGKQ-UHFFFAOYSA-N	284.322	4.031	5	1	CIBF	
CSc1scc(-c2ccc(F)cc2)c1[N+](=O)[O-]	28365329	DFCASLTVVHUIJW-UHFFFAOYSA-N	269.322	4.184	5	1	CIBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-n3ccc([N+](=O)[O-])n3)c2c1	587642339	LIEBFFIEQAALNC-SNVBAGLBSA-N	298.346	4.084	5	1	CIBF	
Cc1c(-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12	587646114	TYEYUDBMVGRDAC-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
O=[N+]([O-])c1ccccc1Nc1cc(F)cc(Cl)c1	95596562	HKOBUQQYGSZYQA-UHFFFAOYSA-N	266.659	4.131	5	1	CIBF	
O=c1cc(-c2ccccc2)oc2c1ccc1ncccc12	474609986	YNIIBMCFSBFPNP-UHFFFAOYSA-N	273.291	4.008	5	1	CIBF	
O=c1oc(-c2ccccc2F)nc2c1ccc1ccccc12	28378103	ZBNXBSIEEJQVJF-UHFFFAOYSA-N	291.281	4.147	5	1	CIBF	
Nc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1	13608151	FXFLEEHEZKMTHD-UHFFFAOYSA-N	287.318	4.195	5	1	CIBF	
COc1ccc2c(ccc3cc(OC)c(OC)cc32)c1	14651003	AUYZMSOQVXJTME-UHFFFAOYSA-N	268.312	4.019	5	1	CIBF	
Cn1cc2c3ccccc3nc-2c2ccc(Cl)cc21	102924934	KZDOZSAUHISZIM-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
O=c1cc2c3ccccc3sn2c2ccc(Cl)cc12	16685	UYQMAODBICQOFR-UHFFFAOYSA-N	285.755	4.321	5	1	CIBF	
C/C(=C/c1nc2cccc([N+](=O)[O-])c2[nH]1)C1CCCCC1	587968790	UDIXCDPZKQQGNC-KHPPLWFESA-N	285.347	4.455	5	1	CIBF	
CC[C@@]12CCC[N+]3([O-])CC[C@@]4(C(=Nc5ccccc54)CC1)[C@@H]23	15148921	RBKWHYGWQQBRTM-OCQFDOBUSA-N	296.414	4.081	5	1	CIBF	
CCc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cccc(F)c12	587635861	OTYSQPKRJVATCB-UHFFFAOYSA-N	284.290	4.445	5	1	CIBF	
Cc1cc2ccc3oc(=O)ccc3c2c2ccoc12	14591777	CMVWCZALMZPWRS-UHFFFAOYSA-N	250.253	4.001	5	1	CIBF	
CC1(C)CCC(Cc2nc3cccc([N+](=O)[O-])c3[nH]2)CC1	587961278	QYUKKIMYJZKSDG-UHFFFAOYSA-N	287.363	4.230	5	1	CIBF	
O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12	473090668	ABRIIMZXUFHPCH-UHFFFAOYSA-N	296.713	4.221	5	1	CIBF	
Oc1cccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c12	100660641	BLGQNWLJRAAKHJ-UHFFFAOYSA-N	273.295	4.008	5	1	CIBF	
Cc1cc2nc(-c3ccc(Cl)cc3)[nH]c2cc1[N+](=O)[O-]	587070724	VUFNJGRAWXPELL-UHFFFAOYSA-N	287.706	4.100	5	1	CIBF	
CC(C)=CCC/C(C)=C/c1nc2cncc([N+](=O)[O-])c2[nH]1	587968097	OXPFCLIVGSDHKE-YRNVUSSQSA-N	286.335	4.016	5	1	CIBF	
Cn1c2c3ccc(Cl)cc3nc-2cc2ccccc21	136153211	TUWMMMHSVQILMG-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
COc1cc([N+](=O)[O-])cc2[nH]c(-c3ccccc3)c(C)c12	72113790	VWUBLUSKRZNNAV-UHFFFAOYSA-N	282.299	4.060	5	1	CIBF	
O=Nc1c2ccccc2n2nnc3cc(Cl)ccc3c12	26575638	RWLINCUFIAECRX-UHFFFAOYSA-N	282.690	4.087	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2cc([C@@H](C)O)ccc21	49112485	YAYSDEBVQJIZCJ-CYBMUJFWSA-N	295.382	4.008	5	1	CIBF	
Cn1c2c3ccccc3nc-2cc2ccc(Cl)cc21	139572010	BTTDLYDDKRUEAK-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
Cc1c(-c2c(F)cccc2F)[nH]c2cccc([N+](=O)[O-])c12	587646430	SJZMQIFVMRUJCN-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
O=[N+]([O-])c1cccc(-c2nc3ccccc3n3cccc23)c1	653874638	VONVAASQNGWAQZ-UHFFFAOYSA-N	289.294	4.063	5	1	CIBF	
C[C]1N(C)c2cc([N+](=O)[O-])ccc2N1c1ccc(C)cc1	2356852435	PWPMCKRCYLOEFK-UHFFFAOYSA-N	282.323	4.001	5	1	CIBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccc(F)cc1	587646264	ZAXBSHVMBVUXNW-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
O=[N+]([O-])c1ccc2c(C(F)(F)F)c(C(F)(F)F)[nH]c2c1	587645387	TUGLFQPSRMLXTH-UHFFFAOYSA-N	298.142	4.114	5	1	CIBF	
Cn1c2c3c(F)c(F)ccc3nc-2cc2ccccc21	5932676	JJECDSNMSTVUCU-UHFFFAOYSA-N	268.266	4.110	5	1	CIBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccccc3)[C@@H]1C2	95564950	MTUDZZSFTOKNNB-ROUUACIJSA-N	270.440	4.255	5	1	CIBF	
COc1c2ccnc(C)c2cc2c1[nH]c1ccccc12	2356788553	XGPQVNFOQWWCDS-UHFFFAOYSA-N	262.312	4.186	5	1	CIBF	
CC(=O)c1c(-c2ccccc2F)[nH]c2cccc([N+](=O)[O-])c12	587645663	GUXFGDRKDLQHGM-UHFFFAOYSA-N	298.273	4.085	5	1	CIBF	
O=[N+]([O-])c1ccc(-c2nc3ccccc3c3cc[nH]c23)cc1	1857630104	UVMBDOKZHFETIQ-UHFFFAOYSA-N	289.294	4.291	5	1	CIBF	
CC[C@H]1C[N+]23CCc4c([nH]c5ccccc45)[C@H]2C[C@H]1CC3	1633434	UCISNOWNAWIOQU-WVBTXNAVSA-N	281.423	4.032	5	1	CIBF	
Cc1c2ccn(C)cc2c(C)c2c1nc1ccccc12	136576367	VXRLUFPGDHFNHT-UHFFFAOYSA-N	260.340	4.497	5	1	CIBF	
Clc1c2ncccc2cc2ncc(-c3ccccc3)nc12	73224507	PKJNLNHTYHDYCW-UHFFFAOYSA-N	291.741	4.498	5	1	CIBF	
Cc1c(-c2c(F)cccc2F)[nH]c2cc([N+](=O)[O-])ccc12	587645940	FSHGZNRANGSHOX-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
Cc1c(-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587645747	JFFJDTLOEUDPTJ-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
CC(C)=CCC/C(C)=C\c1nc2cncc([N+](=O)[O-])c2[nH]1	587968094	OXPFCLIVGSDHKE-XFFZJAGNSA-N	286.335	4.016	5	1	CIBF	
O=C(O)/C(S)=C/c1c2ccccc2cc2ccccc12	1857752911	GHPLMXBMNQIPIE-YBEGLDIGSA-N	280.348	4.348	5	1	CIBF	
CCc1c(-c2ncccc2C)[nH]c2cc([N+](=O)[O-])ccc12	587648529	GZYYDEROAOITFA-UHFFFAOYSA-N	281.315	4.009	5	1	CIBF	
Cc1c(-c2ccc(F)cc2F)[nH]c2cccc([N+](=O)[O-])c12	587645565	CVBUJTVSHLMAGQ-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
COc1ccc2nc3ccc(C)cc3c(Cl)c2c1	58540979	DVCJQLYMVMMGQL-UHFFFAOYSA-N	257.720	4.358	5	1	CIBF	
Cc1ccc(/C=C/c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1F	587146843	YGUFFKGKRJWBFS-BQYQJAHWSA-N	297.289	4.089	5	1	CIBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccccc3[nH]2)ccc1Cl	44881922	KSMJVPIFDDQMGC-SOFGYWHQSA-N	299.717	4.295	5	1	CIBF	
O=[N+]([O-])c1ccc(C=CC=Cc2ccccc2)cc1	1857623038	WDTUTMRHOVLEAN-UHFFFAOYSA-N	251.285	4.321	5	1	CIBF	
CC(C)CNC(=O)c1cc2ccccc2c2ccccc12	1857588236	NXHUUSCCUADYPS-UHFFFAOYSA-N	277.367	4.379	5	1	CIBF	
Nc1c2ccccc2nc2c1cnc1cc(Cl)ccc12	13766025	SPULWVRBHAEJOM-UHFFFAOYSA-N	279.730	4.172	5	1	CIBF	
CCCc1c(-c2cccnc2)[nH]c2cccc([N+](=O)[O-])c12	587649357	SMBJPNNMIZQOFV-UHFFFAOYSA-N	281.315	4.091	5	1	CIBF	
Cn1c2nc3ccc(Cl)cc3c-2cc2ccccc21	101698741	IGLNSLTZBJZDKS-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
Cc1ccc(/C=C\c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1F	587146122	AHSKQVDCNOWAQB-DAXSKMNVSA-N	297.289	4.089	5	1	CIBF	
O=[N+]([O-])c1cccc([C@@H]2Cc3[nH]c4ccccc4c3S2)c1	43076160	POTXGFFQIDVQAY-HNNXBMFYSA-N	296.351	4.466	5	1	CIBF	
CC[C@@H](C)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587957085	ZZLKIZKMDRYUNX-SNVBAGLBSA-N	276.343	4.173	5	1	CIBF	
C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C[N+](C)(C)C	26948945	BYRDVUOMLBWELU-VMVSDCNISA-N	292.446	4.236	5	1	CIBF	
COc1ccc2ccc3cc(OC)c(OC)cc3c2c1	28566088	KRHGIOVXTVCXSF-UHFFFAOYSA-N	268.312	4.019	5	1	CIBF	
COc1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1OC	473116352	WMSRXVPREIBEAO-UHFFFAOYSA-N	299.282	4.025	5	1	CIBF	
CCc1ccccc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280027	YOXHCPGLDHZUTQ-UHFFFAOYSA-N	295.294	4.134	5	1	CIBF	
O=[N+]([O-])c1c(O)cc2cccc3c2c1-c1ccccc1-3	40738262	DMVIFNRBBXPCJJ-UHFFFAOYSA-N	263.252	4.101	5	1	CIBF	
Cc1cccc2c1ccc1c3occ(C)c3c(=O)oc21	14613265	LGZUUBFLEYOEEX-UHFFFAOYSA-N	264.280	4.309	5	1	CIBF	biogenic,in-vitro
C[C@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	26400931	NHPJSGPPLPPWBD-CYBMUJFWSA-N	289.378	4.054	5	1	CIBF	
CC1(C)[C@H]2CC=C(C[N+]3(C)CCc4ccccc4C3)[C@@H]1C2	95559020	VLQQXMWXZGCTSR-CHEUHSMRSA-N	282.451	4.182	5	1	CIBF	
CC1(C)[C@H]2CC=C(C[N@@+]3(C)CCc4ccccc4C3)[C@@H]1C2	254133603	VLQQXMWXZGCTSR-ZJOUEHCJSA-N	282.451	4.182	5	1	CIBF	
C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C	3961365	PUOAFIKQSLOKQZ-UHFFFAOYSA-N	286.548	4.300	5	1	CIBF	
CC1(C)[C@H]2CC=C(C[N@+]3(C)CCc4ccccc4C3)[C@@H]1C2	254133598	VLQQXMWXZGCTSR-IRFCIJBXSA-N	282.451	4.182	5	1	CIBF	
Cc1cccc2c1ccc1c3occc3c(=O)oc21	35034132	RXSXVAWRWBBFQQ-UHFFFAOYSA-N	250.253	4.001	5	1	CIBF	
O=[N+]([O-])c1cc2oc(C3CCCCC3)nc2cc1Cl	1659698	FFSVFNKSYGTOOG-UHFFFAOYSA-N	280.711	4.437	5	1	CIBF	
O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)c(C(F)(F)F)c12	587645305	PCAKXUIXNBXHBZ-UHFFFAOYSA-N	298.142	4.114	5	1	CIBF	
Cc1c2ccn(C)cc2c(C)c2c1nc1c(O)cccc12	377464132	JPJCTJABODHFLU-UHFFFAOYSA-N	276.339	4.202	5	1	CIBF	
C[C@@H](C(=O)c1coc2cc([N+](=O)[O-])ccc12)c1ccccc1	587279304	FWLZKAVDSYOOMZ-LLVKDONJSA-N	295.294	4.327	5	1	CIBF	
COc1ccc2ccc3cc(O)c(OC)c4ccc1c2c34	238789623	BHWUMGKZJSOGAK-UHFFFAOYSA-N	278.307	4.307	5	1	CIBF	
Cc1ccc2c(c1[N+](=O)[O-])N=NC[C@@H]2Oc1ccccc1	45324796	ONFRFAYFEYMPSF-ZDUSSCGKSA-N	283.287	4.121	5	1	CIBF	
Cc1cc(=O)oc2cc3c(cc12)oc1ccccc13	40913487	VXEIUMXLAGEGPC-UHFFFAOYSA-N	250.253	4.001	5	1	CIBF	
c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)nc1	43010837	PSWKYXXLPPELAV-UHFFFAOYSA-N	296.333	4.098	5	1	CIBF	
O=[N+]([O-])c1ccc2c(-c3ccccn3)c(C3CC3)[nH]c2c1	587649373	SYANRAJXRGYHHX-UHFFFAOYSA-N	279.299	4.016	5	1	CIBF	
COc1cc2c(cc(OC)c3cc(C)c(O)cc32)c(C)c1O	40918590	YGLNWVUKKIIYBF-UHFFFAOYSA-N	298.338	4.038	5	1	CIBF	
Cn1c2ccccc2c2c3[nH]c4ccccc4c3ncc21	8417258	ZNRYJFXFMBVHEQ-UHFFFAOYSA-N	271.323	4.361	5	1	CIBF	
Cn1c2nc3ccccc3c-2c(Cl)c2ccccc21	101633090	BVCWOWQXBXIQSX-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
C/C(=C\c1nc2cccc([N+](=O)[O-])c2[nH]1)C1CCCCC1	587968791	UDIXCDPZKQQGNC-ZHACJKMWSA-N	285.347	4.455	5	1	CIBF	
O=[N+]([O-])C[C@H](c1ccccc1)c1cc[nH]c1-c1ccccc1	1857621333	QXKMGTXPSSZLQL-QGZVFWFLSA-N	292.338	4.090	5	1	CIBF	
Nc1nc2ccc3cc4ccccc4cc3c2s1	222222349	YKXKYTRQOWDNGL-UHFFFAOYSA-N	250.326	4.185	5	1	CIBF	in-vitro
O=[N+]([O-])c1ccccc1C=Cc1nc2ccccc2s1	2356841641	GJFGKKYTTPFHRK-UHFFFAOYSA-N	282.324	4.375	5	1	CIBF	
O=[N+]([O-])c1cc(F)ccc1-c1cc2c3c(cccc3n1)CC2	587212919	MGNONCCCFASDJQ-UHFFFAOYSA-N	294.285	4.048	5	1	CIBF	
CC[C@@]1(C)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	586886811	DKCMWGFMWQQHGM-CPFSXVBKSA-N	279.727	4.028	5	1	CIBF	
Cc1c(C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587645364	SFWOUSKGIVJDLV-UHFFFAOYSA-N	294.179	4.039	5	1	CIBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CC(F)=C(F)F	587645432	UQJWMJKRRHZFGA-UHFFFAOYSA-N	270.210	4.005	5	1	CIBF	
Cc1ccc(CC(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587279677	NWTYTVXZKYNXEO-UHFFFAOYSA-N	295.294	4.075	5	1	CIBF	
COc1cccc2c1sc1cc3ccccc3[n+](C)c12	66166857	QIMSCYRKRXWSQK-UHFFFAOYSA-N	280.372	4.041	5	1	CIBF	
O=[N+]([O-])c1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1	100760421	IUWAMQBUZBPOTA-UHFFFAOYSA-N	289.294	4.243	5	1	CIBF	
O[C@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@H]1O)c3c45	2002409	GHARBPKRUUKTCI-JXFKEZNVSA-N	286.330	4.005	5	1	CIBF	biogenic
COc1ccc2c(ccc3cc(OC)cc(OC)c32)c1	14651075	XMQKMUPVLZWRKF-UHFFFAOYSA-N	268.312	4.019	5	1	CIBF	biogenic,in-vitro
CC[C@]1(C)C[C@@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	586886815	DKCMWGFMWQQHGM-FUXBKTLASA-N	279.727	4.028	5	1	CIBF	
COc1cccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c12	100660559	GCNSLTKPBZQFJK-UHFFFAOYSA-N	287.322	4.311	5	1	CIBF	
Cc1onc(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)cc1	1857575584	GBIKJGZDULQWSH-UHFFFAOYSA-N	298.273	4.364	5	1	CIBF	
Cc1cccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1F	587280210	OEDOSLKFVUPLOK-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
CC(C)=CCC/C(C)=C\c1nc2cc([N+](=O)[O-])cnc2[nH]1	587969475	XWPXYGHCQUPPLK-XFFZJAGNSA-N	286.335	4.016	5	1	CIBF	
CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(O)c1	64485800	ZCMLKMGXHLHWIS-UHFFFAOYSA-N	273.288	4.045	5	1	CIBF	
COc1ccc2cc3sc4ccccc4c3[n+](C)c2c1	66157310	RINLJABSGURAKJ-UHFFFAOYSA-N	280.372	4.041	5	1	CIBF	
O=c1[nH]c2ccc(Cl)cc2c2oc3ccccc3c12	26732656	SGOYTPMWWJQINP-UHFFFAOYSA-N	269.687	4.081	5	1	CIBF	
Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1C	587279357	GTCOGUKDAATCAK-UHFFFAOYSA-N	295.294	4.189	5	1	CIBF	
C=Cc1ccc(-c2nc3cc(C)c([N+](=O)[O-])cc3[nH]2)cc1	586880740	GQKAUDVIDZCYJW-UHFFFAOYSA-N	279.299	4.090	5	1	CIBF	
CCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279951	VYSQUNXAWCBXNQ-UHFFFAOYSA-N	275.304	4.494	5	1	CIBF	
c1ccc2c(c1)ncc1c2[nH]c2ccc3ncsc3c21	45286110	ALKDFQJDQKDPPP-UHFFFAOYSA-N	275.336	4.479	5	1	CIBF	
O=[N+]([O-])c1ccccc1-c1[nH]ccc2c3ccccc3nc1-2	101180599	GQIAADDVFZIUSN-UHFFFAOYSA-N	289.294	4.243	5	1	CIBF	
Cn1c2c3c(Cl)cccc3nc-2cc2ccccc21	377836307	KIKNZZGHCNGHAT-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
CCOC(=O)c1cc2ccc3c(c4ccccc4n3C)c2o1	29462870	XBBTXGXDXBAMBX-UHFFFAOYSA-N	293.322	4.254	5	1	CIBF	
Cc1nccc2c(C)c3[nH]c4c(O)cccc4c3cc12	6069238	SYZMDVNLCRXQCL-UHFFFAOYSA-N	262.312	4.192	5	1	CIBF	
CC[C@@]12CCC[N+]3([O-])CC[C@]4(CC1)Nc1ccccc1[C@H]4[C@@H]23	86033588	PKCZRELGBLCVTO-DAZJWRSOSA-N	298.430	4.005	5	1	CIBF	
c1ccc2c(c1)c1ccccc1c1[nH]c([C@@H]3CCOC3)nc21	586911670	KTJMTXRTVOBYBL-GFCCVEGCSA-N	288.350	4.373	5	1	CIBF	
Cc1cc(C)cc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587279564	LONHTMOENBRYKE-UHFFFAOYSA-N	295.294	4.189	5	1	CIBF	
Cc1c2ccnc(Cl)c2cc2c3cn(C)ccc-3nc12	118615244	MSFUVYOCSCXTJV-UHFFFAOYSA-N	281.746	4.188	5	1	CIBF	
CCC[C@@H](c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(C)C	587954606	BPOXULQNUBYXNO-SECBINFHSA-N	279.315	4.150	5	1	CIBF	
O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1	5491238	QSWCWEZCOFJLMS-UHFFFAOYSA-N	299.717	4.305	5	3	CIBF	aggregator
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CC(F)=C(F)F	587645185	KOHDTNGKAULOEL-UHFFFAOYSA-N	270.210	4.005	5	1	CIBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(F)ccc12	587636264	UGNTTZNAXPTOBG-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
CC[n+]1ccc2c3c(nc4ccccc42)-c2ccccc2-c31	1772571532	SRXJWORNAADIKL-UHFFFAOYSA-N	283.354	4.343	5	1	CIBF	
COc1cc2c(ccc3c4ccccc4[nH]c23)cc1C(=O)O	40949830	SJXRJPLVIJCTDR-UHFFFAOYSA-N	291.306	4.181	5	1	CIBF	
CCc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587279919	UOFUUBUQEOWHTQ-UHFFFAOYSA-N	295.294	4.134	5	1	CIBF	
Cc1c2ccncc2cc2c1sc1ccncc12	13221022	PLSOBUFESKZPQJ-UHFFFAOYSA-N	250.326	4.306	5	1	CIBF	
Cc1nc2cc3nc4ccccc4cc3cc2s1	6523592	ICJWLVTZFNZHJD-UHFFFAOYSA-N	250.326	4.306	5	1	CIBF	
CC(=O)c1c(O)c2ccc3c(C)cccc3c2c2ncoc12	35928978	WZKFZTZFHCBUPQ-UHFFFAOYSA-N	291.306	4.351	5	1	CIBF	
Clc1[nH]c2ccccc2c2nc3ccccc3c1-2	104689741	DQSFBUZQERTMGY-UHFFFAOYSA-N	252.704	4.474	5	1	CIBF	
Cn1c2c3ccccc3nc-2c(Cl)c2ccccc21	166428963	ADGRFUSPRPIXEG-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
CCOc1cccc(/C=C/c2ccc([N+](=O)[O-])cc2)c1	1857761880	LDASSZMFUDOZJP-VOTSOKGWSA-N	269.300	4.164	5	1	CIBF	
Cc1ccc(-c2ccc([N+](=O)[O-])c3cccnc23)cc1	1857771292	CKGARBSUEHJWIC-UHFFFAOYSA-N	264.284	4.118	5	1	CIBF	
C[C@@H]1O[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	586916811	FLARUPPNIQGHJH-DYZYQPBXSA-N	274.323	4.329	5	1	CIBF	
CC(C)(Cl)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587009249	YQJAFGMHLSMUQY-UHFFFAOYSA-N	296.761	4.133	5	1	CIBF	
C(=C1CCC1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587964557	CKXYJCSVTNGLBF-UHFFFAOYSA-N	286.338	4.227	5	1	CIBF	
C[C@H](F)[C@@H](N)c1nc2c3ccccc3c3ccccc3c2[nH]1	587126782	YOQXWYNBYBZTNP-ZUZCIYMTSA-N	293.345	4.227	5	1	CIBF	
O=[N+]([O-])c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12	138346045	QWUYZYTWOWYFER-UHFFFAOYSA-N	272.691	4.397	5	3	CIBF	
Fc1cccc2c1[nH]c1c3c4ccccc4nc-3c[nH]c12	100660614	ZDKDTVZTIWYLMQ-UHFFFAOYSA-N	275.286	4.441	5	1	CIBF	
Cc1cc2nc(-c3cccc([N+](=O)[O-])c3C)[nH]c2cc1C	587261022	PUWAZILIMYPEJG-UHFFFAOYSA-N	281.315	4.063	5	1	CIBF	
C1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCC1	586885027	SYMYZBQNPISRDR-UHFFFAOYSA-N	286.338	4.227	5	1	CIBF	
Cc1oc(-c2nc3cc4ccccc4cc3[nH]2)cc1[N+](=O)[O-]	587269723	ZRQGPNPQMYVASL-UHFFFAOYSA-N	293.282	4.193	5	1	CIBF	
O=[N+]([O-])c1cccc(-c2ccc3cc(Cl)ccc3n2)c1	40394168	UZKBWRBVKSQYQO-UHFFFAOYSA-N	284.702	4.463	5	1	CIBF	
C[C@@H](F)[C@@H](N)c1nc2c3ccccc3c3ccccc3c2[nH]1	587126781	YOQXWYNBYBZTNP-MEBBXXQBSA-N	293.345	4.227	5	1	CIBF	
Cc1ccc(-c2c(C)[nH]c3cc(F)ccc23)c([N+](=O)[O-])c1	587636095	QJJZVSBVIVZOLT-UHFFFAOYSA-N	284.290	4.499	5	1	CIBF	
Cc1ccc2c(c1)c(C)c1c3ccccc3nc-1n2C	5160909	LAJWMOLAZMNLMV-UHFFFAOYSA-N	260.340	4.448	5	1	CIBF	
CCc1c2nc3ccccc3c-2n(C)c2ccccc12	101381046	VEESWSQPFBOEOS-UHFFFAOYSA-N	260.340	4.394	5	1	CIBF	
CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34	214633224	IGDIETIXWIPXQF-UHFFFAOYSA-N	273.335	4.220	5	1	CIBF	in-vitro
O=C(CCC1CCCC1)c1coc2cc([N+](=O)[O-])ccc12	587278903	AUFRFIICTQCJHX-UHFFFAOYSA-N	287.315	4.494	5	1	CIBF	
Cn1c2c3ccccc3nc-2cc2cccc(Cl)c21	138661895	BXNWXOWCXAYJFW-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
CC(C)Cc1c(O)c2cccc(Cl)c2[n+]2ccccc12	13559480	ZFEDSERDNWYFEI-UHFFFAOYSA-O	286.782	4.136	5	1	CIBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1cccc(F)c1	587646007	QDJRPYDBNNOHPX-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
CCn1c2cc(O)ccc2c2ccc3cc(O)ccc3c21	27301489	WPOYJXXCZYZJOM-UHFFFAOYSA-N	277.323	4.379	5	1	CIBF	
[C-]#[N+]c1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1	473114660	OHRLMXMPENVYPQ-RMKNXTFCSA-N	250.257	4.316	5	1	CIBF	
C[n+]1cc2c(cn3c4ccccc4ccc23)c2ccccc21	299837698	PELFHBDSKZVABF-UHFFFAOYSA-N	283.354	4.223	5	1	CIBF	
CCCc1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587644850	DPSXWIYPMCVWMC-UHFFFAOYSA-N	272.226	4.047	5	1	CIBF	
CCc1cccc2c1[nH]c1c2ccc2c(C=O)c[nH]c21	64490677	ZRRGYYZOLYHGAW-UHFFFAOYSA-N	262.312	4.177	5	1	CIBF	
COc1cccc2nc3cc(Cl)c(Cl)cc3nc12	72108541	BVFHCBPUTZGVIY-UHFFFAOYSA-N	279.126	4.098	5	1	CIBF	
CCCc1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587645484	WOEDCMGKYFFJOY-UHFFFAOYSA-N	272.226	4.047	5	1	CIBF	
S=c1cc(N2CCOCC2)oc2c1ccc1ccccc12	13608030	VNZKDSHSVFSENH-UHFFFAOYSA-N	297.379	4.152	5	1	CIBF	in-vivo
O=[N+]([O-])c1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1	587175205	RCICZGGMBUTZCH-UHFFFAOYSA-N	297.245	4.023	5	1	CIBF	
COc1cc2ccc3c(C)c(C)ccc3c2cc1O	13485079	DVHLELJSYSJJDC-UHFFFAOYSA-N	252.313	4.324	5	1	CIBF	
Cc1cc(=O)oc2ccc3oc4ccccc4c3c12	39078959	LRKXGDGPEYXVHS-UHFFFAOYSA-N	250.253	4.001	5	1	CIBF	
CCc1cccc2c1ccc1c3occ(C)c3/c(=N/O)oc21	45355962	SARXMTBOTGHSNG-HNENSFHCSA-N	293.322	4.493	5	1	CIBF	
Cc1c(-c2cc(F)ccc2F)[nH]c2cc([N+](=O)[O-])ccc12	587645657	GMBRDFDSFVUGAB-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
COc1cc2ccc3ccccc3c2c(OC)c1OC	14650974	NQFCAXUJIOVNPH-UHFFFAOYSA-N	268.312	4.019	5	1	CIBF	
Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1	28957586	BHPVRWUAWLHPOJ-UHFFFAOYSA-N	271.323	4.032	5	1	CIBF	
Cc1c2ncccc2c(C)c2c1[nH]c1ccc(O)cc12	13220998	FPKMBJNMQXHMMC-UHFFFAOYSA-N	262.312	4.192	5	1	CIBF	
COc1c(O)cc2ccc3cc4c(c5ccc1c2c35)OCO4	238769369	XSPBMMALGHZAMG-UHFFFAOYSA-N	292.290	4.027	5	1	CIBF	
Cc1oc2c(c1C)c(=O)oc1c3ccccc3ccc21	45368564	CXAMODSVJFQGOM-UHFFFAOYSA-N	264.280	4.309	5	1	CIBF	
CC[C@@H](C)c1nc2c3cccnc3c3ncccc3c2[nH]1	587956296	RBOYETVHNUIPPA-SNVBAGLBSA-N	276.343	4.173	5	1	CIBF	
CCCC/C=C\c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587964795	CIYANWIRCDYNTC-WAYWQWQTSA-N	279.727	4.328	5	1	CIBF	
CC(C)=CCC[C@H](C)c1cc([N+](=O)[O-])c(C)cc1O	32072047	WQROQSWYNBQBAS-NSHDSACASA-N	263.337	4.459	5	1	CIBF	
COc1cccc2c1ccc1c3occ(C)c3c(=O)oc21	45339607	URYDFPNZDHPHHZ-UHFFFAOYSA-N	280.279	4.009	5	1	CIBF	
CC(C)c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	28016434	SJPBNUIPWOHEAC-UHFFFAOYSA-O	275.375	4.422	5	1	CIBF	
CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cccc(F)c12	587636271	UNYHKHZIJDWWQL-UHFFFAOYSA-N	298.273	4.085	5	1	CIBF	
COc1ccc2ccc3cc(OC)c(OC)c(OC)c3c2c1	13724715	OUICSLHQYFJUAO-UHFFFAOYSA-N	298.338	4.027	5	1	CIBF	
CN(CCO)Cc1ccc2ccc3cccc4ccc1c2c34	26473106	TVPYDZQHJVBVTQ-UHFFFAOYSA-N	289.378	4.008	5	1	CIBF	
Cn1c2c3cccc(Cl)c3nc-2cc2ccccc21	377836311	YTXFXBZXGDIVGL-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
Cc1coc2c(C)cc([N+](=O)[O-])c3c(C)ccc1c23	28348454	DVIPSMZWSBUDAZ-UHFFFAOYSA-N	255.273	4.419	5	1	CIBF	
CCCn1c2ccccc2c2c1cc1ccccc1[n+]2C	39033870	IRDTYGNNVLVUQR-UHFFFAOYSA-N	275.375	4.182	5	1	CIBF	
Cc1cc2c3c(nc4ccccc42)C(=O)c2ccccc2-c3n1	1650746	VAWGDTJYTXTRFB-UHFFFAOYSA-N	296.329	4.303	5	1	CIBF	
Cc1ccc2c(c1[N+](=O)[O-])N=NC[C@H]2Oc1ccccc1	45324799	ONFRFAYFEYMPSF-CYBMUJFWSA-N	283.287	4.121	5	1	CIBF	
CCSc1cc(-c2ccc([N+](=O)[O-])cc2)cs1	28360566	YAHYBWOSINMDAP-UHFFFAOYSA-N	265.359	4.435	5	1	CIBF	
O=[N+]([O-])c1cc2nc(CC3CCCCCC3)[nH]c2cc1F	587961619	VCUQRTLBMSSZMW-UHFFFAOYSA-N	291.326	4.123	5	1	CIBF	
C[C@@H]1CC=CC[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587968238	XASDSOAWBHHQSS-RKDXNWHRSA-N	291.738	4.194	5	1	CIBF	
COc1ccc2c(c1)c(Cl)c1c3ccccc3nc-1n2C	103001289	XBRQOLOHTPWPSD-UHFFFAOYSA-N	296.757	4.493	5	1	CIBF	
COc1c(O)cc2ccc3cc(O)c(OC)c4ccc1c2c34	14684062	GCHNQYKYNHGZKM-UHFFFAOYSA-N	294.306	4.012	5	1	CIBF	
CCc1ccc(Nc2nc3cc([N+](=O)[O-])ccc3o2)cc1	64513364	SVKNZNJQNIQHJH-UHFFFAOYSA-N	283.287	4.042	5	1	CIBF	
CN(C)c1c2ccccc2nc2oc3ccccc3c12	45298826	ZCLULPRNUIFWKD-UHFFFAOYSA-N	262.312	4.200	5	1	CIBF	
COc1ccc2c(c1)[nH]c1c(C)c3ccnc(C)c3cc12	238733052	GCXNFRFHGULYOO-UHFFFAOYSA-N	276.339	4.495	5	1	CIBF	
Oc1ccc2c(c1)nc(O)c1sc3ccccc3c12	299836649	OCMLTGANJQJNMX-UHFFFAOYSA-N	267.309	4.014	5	1	CIBF	
C[n+]1cc2ccccc2c2cc(C(C)(C)C)ccc21	1772626041	OOUFPVFWTJSNKM-UHFFFAOYSA-N	250.365	4.115	5	1	CIBF	
O=C(O)c1cccc2c1[nH]c1c3cc(Cl)ccc3oc21	9050	LHFHMANUCGWIQD-UHFFFAOYSA-N	285.686	4.419	5	1	CIBF	
Cn1c2ccccc2c2c3nc4ccccc4c-3[nH]cc21	100660628	HTWYPDVOXRQFRW-UHFFFAOYSA-N	271.323	4.313	5	1	CIBF	
Cc1c(-c2ccnc(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12	587645294	OLZSKSGCVVZQDK-UHFFFAOYSA-N	287.706	4.100	5	1	CIBF	
CCCCCn1c2cccc3cccc(c32)n2cnnc12	1772655429	YTJBFFRSNZPLSQ-UHFFFAOYSA-N	278.359	4.027	5	1	CIBF	
C[n+]1c2ccc(F)cc2c(Cl)c2[nH]c3ccccc3c21	13555490	APSQVPOVBBKPGM-UHFFFAOYSA-O	285.729	4.091	5	1	CIBF	
O=[N+]([O-])c1ccc2nc(CSc3ccccc3)oc2c1	28815595	KMLKVMIPLATJJT-UHFFFAOYSA-N	286.312	4.028	5	1	CIBF	
COc1ccc2cc(C)c3cc(OC)c(OC)cc3c2c1	29128412	MNCMDIYNUMCFNB-UHFFFAOYSA-N	282.339	4.327	5	1	CIBF	
COc1ccc2[nH]c3c(C)c4ncccc4c(C)c3c2c1	13221000	NACPWLNTPJIVTL-UHFFFAOYSA-N	276.339	4.495	5	1	CIBF	
C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C[N+](C)(C)C	26948965	BYRDVUOMLBWELU-NMDQSBKUSA-N	292.446	4.236	5	1	CIBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccn1	587648244	AGGUYFOXSLFYMU-UHFFFAOYSA-N	295.342	4.436	5	1	CIBF	
O=Cc1c(-c2ccccc2[N+](=O)[O-])sc2ccccc12	45394518	CMXYXWZGPGHPBE-UHFFFAOYSA-N	283.308	4.289	5	1	CIBF	
CCCCCCn1c2cccc3cccc(c32)n2cnnc12	1772652503	UTOPVUOJCBIDKV-UHFFFAOYSA-N	292.386	4.418	5	1	CIBF	
CCn1c2cc(O)ccc2c2ccc3c(O)cccc3c21	27304103	YFKGTEBIIVZFPJ-UHFFFAOYSA-N	277.323	4.379	5	1	CIBF	
O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@H]1O)c3c45	2032868	GHARBPKRUUKTCI-UZLBHIALSA-N	286.330	4.005	5	1	CIBF	biogenic
O=c1c2cc(Cl)ccc2[nH]c2oc3ccccc3c12	26731862	YARRWRGFGLDHGR-UHFFFAOYSA-N	269.687	4.081	5	1	CIBF	
CC[C@H](C)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587957084	ZZLKIZKMDRYUNX-JTQLQIEISA-N	276.343	4.173	5	1	CIBF	
O=c1oc2ccccc2c2nc3ccc(Cl)cc3cc12	1657877	NRWHMSGPVQYEHG-UHFFFAOYSA-N	281.698	4.148	5	1	CIBF	
CCCCNc1cc(=O)c2ccc3ccccc3c2o1	137802870	SJFITYUSHHLNJN-UHFFFAOYSA-N	267.328	4.158	5	1	CIBF	
CCCNC[C@@H](O)c1cc2ccccc2c2ccccc12	169331435	VEFZEKPZXHDZMZ-LJQANCHMSA-N	279.383	4.026	5	1	CIBF	
Cc1c(-c2nc3cccc(Cl)c3[nH]2)cccc1[N+](=O)[O-]	587261136	VUDJHZCFWVNSSI-UHFFFAOYSA-N	287.706	4.100	5	1	CIBF	
CCCCCn1c(CCC)nc2cc([N+](=O)[O-])ccc21	1772628724	PPVICKULPLATIX-UHFFFAOYSA-N	275.352	4.087	5	1	CIBF	
CC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587646060	SGSBDVFYRSBXSC-UHFFFAOYSA-N	298.273	4.085	5	1	CIBF	
O=[N+]([O-])c1ccc(/C=C/c2ccc3cccnc3c2)cc1	36381098	XOXFTRIVWYVXMV-ONEGZZNKSA-N	276.295	4.313	5	1	CIBF	
COc1cc(OC)c2c(ccc3c(OC)c(OC)ccc32)c1	14650824	FGQZFBBBMSGVKT-UHFFFAOYSA-N	298.338	4.027	5	1	CIBF	
CCn1cc2c([N+](=O)[O-])ccc3oc4ccccc4c1c32	40567267	MPKJVCPLFHORDZ-UHFFFAOYSA-N	280.283	4.469	5	1	CIBF	
Cc1cccc2c1[nH]c(=O)c1ccc(C(F)(F)F)cc12	28645711	WCCAYTFSJPXARC-UHFFFAOYSA-N	277.245	4.009	5	1	CIBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-n3cc([N+](=O)[O-])cn3)c2c1	587644114	ZVBOLNFLSXYQDE-SNVBAGLBSA-N	298.346	4.084	5	1	CIBF	
COc1c2occ(C)c2cc2c1oc(=O)c1ccccc12	27214861	FNPLNIXLMLCNTP-UHFFFAOYSA-N	280.279	4.009	5	1	CIBF	
O=C(c1ccsc1)c1nccc2c1cnc1ccccc12	1662981	XQRJZYLEWQIIAK-UHFFFAOYSA-N	290.347	4.076	5	1	CIBF	
Cc1c(-c2cc(F)cc(F)c2)[nH]c2cccc([N+](=O)[O-])c12	587645625	FYPZUHKVDFZLPO-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
CC1(C)C=Cc2ccc3c(=O)c4ccccc4oc3c2O1	13434293	XTIBCIHWCDQZJY-UHFFFAOYSA-N	278.307	4.130	5	1	CIBF	
O=[N+]([O-])c1cccc(Sc2cc3ccccc3[nH]2)c1	58583467	DDRCHJQJXXPBJS-UHFFFAOYSA-N	270.313	4.227	5	1	CIBF	
Cc1cc2[nH]c(-c3cc([N+](=O)[O-])c(C)o3)nc2cc1Cl	587268869	MOWCPWNHAXGHBY-UHFFFAOYSA-N	291.694	4.001	5	1	CIBF	
O=Nc1c2ccccc2n2nnc3ccc(Cl)cc3c12	26575637	CHQAZGFQMIZZJM-UHFFFAOYSA-N	282.690	4.087	5	1	CIBF	
Cc1ccc2nc3c(C)c(Cl)c(=O)cc-3sc2c1	5809367	JZSMVJJMVBBMGS-UHFFFAOYSA-N	275.760	4.032	5	1	CIBF	
CC(C)=CCn1cc(CC[N+]2(C)CCCC2)c2ccccc21	84670469	MUVOEUDHBGCGDF-UHFFFAOYSA-N	297.466	4.390	5	1	CIBF	
CCc1c(-c2ncccc2C)[nH]c2cccc([N+](=O)[O-])c12	587648541	HPGCXGQFBBXOHK-UHFFFAOYSA-N	281.315	4.009	5	1	CIBF	
Cc1cc2[nH]c(/C=C\c3ccsc3)nc2cc1[N+](=O)[O-]	587025327	ICHSUGKBTWFJGK-IHWYPQMZSA-N	285.328	4.011	5	1	CIBF	
Cc1c(-c2ccc(F)c(F)c2)[nH]c2cccc([N+](=O)[O-])c12	587645879	NHDXMTBYMZAIAW-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
CCc1cccc2c1ccc1c3occc3c(=O)oc21	35034154	NXWXIPQSHAFUJX-UHFFFAOYSA-N	264.280	4.255	5	1	CIBF	
Cc1coc2c1c(=O)sc1c3ccccc3ccc21	45394326	KECFABIEIBHRQI-UHFFFAOYSA-N	266.321	4.469	5	1	CIBF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1[N+](=O)[O-]	587210707	FAPPPMJKGPFBPF-UHFFFAOYSA-N	290.322	4.217	5	1	CIBF	
CCN(CCCN)Cc1c2ccccc2cc2ccccc12	21994734	IQEIPNQGUAMOCC-UHFFFAOYSA-N	292.426	4.164	5	1	CIBF	
O=N[CH-]c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1	169690598	UJBWNZHUDZXPIM-UHFFFAOYSA-N	273.293	4.022	5	1	CIBF	
O=[N+]([O-])c1cccc2nc(-c3coc4cc(F)ccc34)[nH]c12	587174689	LRAKFPBPRZZMIS-UHFFFAOYSA-N	297.245	4.023	5	1	CIBF	
Cc1ccc2c(=O)oc3c4ccccc4ccc3c2c1	45336075	KTZMZHKFHWMARF-UHFFFAOYSA-N	260.292	4.408	5	1	CIBF	
Cc1cc(F)cc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587280537	ZGGUFJNPTQBTFS-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
Cn1c2ccccc2c(=Nc2cccc(N)c2)c2ccccc21	469740568	WJJMBCHXSPCYDR-UHFFFAOYSA-N	299.377	4.146	5	1	CIBF	
Cc1noc(-c2ccccc2)c1-c1ccccc1[N+](=O)[O-]	206038405	ZSIHNDDUVCPTMT-UHFFFAOYSA-N	280.283	4.225	5	3	CIBF	
Cc1c(-c2cc(F)ccc2F)[nH]c2cccc([N+](=O)[O-])c12	587646140	VBUBHIRWZBIFQC-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
Cc1cccc(-c2ccc([N+](=O)[O-])c3cccnc23)c1	1857642373	IXDOQLALOMTZKN-UHFFFAOYSA-N	264.284	4.118	5	1	CIBF	
O=[N+]([O-])c1cccc([C@H]2Cc3[nH]c4ccccc4c3S2)c1	43076158	POTXGFFQIDVQAY-OAHLLOKOSA-N	296.351	4.466	5	1	CIBF	
O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)nc1	1857605565	KKKXJNJVRRIHIG-UHFFFAOYSA-N	291.310	4.400	5	1	CIBF	
O=[N+]([O-])c1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1	72106847	UAKGRSXHHBIFQY-SNAWJCMRSA-N	282.274	4.386	5	1	CIBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1cccc(F)c1	587645576	DDDXDSNODBELJW-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
CCc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(F)ccc12	587636321	WBHQINKELRAXRP-UHFFFAOYSA-N	284.290	4.445	5	1	CIBF	
Clc1nc2cc(-c3ccccc3)nnc2c2ccccc12	28758906	WEFZRXGBNHFUIE-UHFFFAOYSA-N	291.741	4.498	5	1	CIBF	
Cc1ccc2nc3c(Cl)c(C)c(=O)cc-3sc2c1	5809365	JZMVJSFLFSCAEC-UHFFFAOYSA-N	275.760	4.032	5	1	CIBF	
CC[C@]12CCC[N+]3([O-])CC[C@]4(C(=Nc5ccccc54)CC1)[C@H]23	85662948	RBKWHYGWQQBRTM-FOTGFLGGSA-N	296.414	4.081	5	1	CIBF	
C[N+]1([O-])CCc2ccccc2Oc2c(Cl)cccc21	26391014	BRHIVXCWNPQIJX-UHFFFAOYSA-N	275.735	4.123	5	1	CIBF	
CC[C@]1(C)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	586886818	DKCMWGFMWQQHGM-WPPNPWJKSA-N	279.727	4.028	5	1	CIBF	
CCOc1ccnc2c(Cl)c(Cl)c3ncccc3c12	28713565	OSVBUNFXZOPZHW-UHFFFAOYSA-N	293.153	4.489	5	1	CIBF	
O=c1cc(-c2ccccn2)oc2c1ccc1ccccc12	205460311	WMXPPYCXWKJFOU-UHFFFAOYSA-N	273.291	4.008	5	1	CIBF	
O[C@H]1c2cccc3ccc4c5ccccc5cc(c4c23)[C@H]1O	2005328	OYOQHRXJXXTZII-VQTJNVASSA-N	286.330	4.227	5	1	CIBF	biogenic
Oc1ccc2sc3c(O)nc4ccccc4c3c2c1	299836943	OUOFJCNBZFOSCL-UHFFFAOYSA-N	267.309	4.014	5	1	CIBF	
COc1ccc2[nH]c3c(C)c4cnccc4c(C)c3c2c1	13221018	FADZDHSBHUCMGW-UHFFFAOYSA-N	276.339	4.495	5	1	CIBF	
CCCC1(c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)CCC1	586877884	UWAMBZTWLIIDHY-UHFFFAOYSA-N	273.336	4.001	5	1	CIBF	
CCn1c2ccc(O)cc2c2ccc3ccc(O)cc3c21	27309966	IBQCEHAXGUGPLR-UHFFFAOYSA-N	277.323	4.379	5	1	CIBF	
Cn1c2ccccc2c2[nH]cc3nc4ccccc4c-3c21	100660590	JXKAURVNHHPPND-UHFFFAOYSA-N	271.323	4.313	5	1	CIBF	
CC(C)=CCC[C@H](C)c1ccc(C)c([N+](=O)[O-])c1O	32072050	SJIXZTRUQGLIAU-NSHDSACASA-N	263.337	4.459	5	1	CIBF	
O=c1c2c([nH]c3ccccc32)sc2[nH]c3ccccc3c12	40891574	CAOWYCDHTQIXNU-UHFFFAOYSA-N	290.347	4.377	5	1	CIBF	
O=[N+]([O-])c1cccc(-c2ccc3cc(O)ccc3c2)c1	29056258	WYZKHMRMMDIDFT-UHFFFAOYSA-N	265.268	4.121	5	1	CIBF	
O=c1[nH]c2cc(Cl)ccc2c2oc3ccccc3c12	13775743	LTYSJPODDIRHDU-UHFFFAOYSA-N	269.687	4.081	5	1	CIBF	
O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc2C12CCCC2	2356844866	HLYNBGOJUGVGAG-UHFFFAOYSA-N	293.322	4.270	5	1	CIBF	
CC(C)c1c(-c2cccnc2)[nH]c2cc([N+](=O)[O-])ccc12	587648795	LOJKAFBTQYRERA-UHFFFAOYSA-N	281.315	4.262	5	1	CIBF	
Nc1ccc2c(-c3ccccc3)c3ccc(N)cc3nc2c1	27103027	WTUUMEGFSMFEKZ-UHFFFAOYSA-N	285.350	4.219	5	1	CIBF	
CC(=O)c1c(-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12	587646244	YCIZLELYOJLDSR-UHFFFAOYSA-N	298.273	4.085	5	1	CIBF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1	587969288	KWAVWEDHHZNZGO-GHMZBOCLSA-N	287.363	4.401	5	1	CIBF	
COc1ccc2c(c1)sc1cc3ccccc3[n+](C)c12	66166856	FXFZEGLEQKUSPF-UHFFFAOYSA-N	280.372	4.041	5	1	CIBF	
O=Nc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12	587647146	RUSXBOPKDMGVMD-UHFFFAOYSA-N	267.244	4.141	5	1	CIBF	
C[n+]1c2ccccc2c(Cl)c2[nH]c3cc(F)ccc3c21	13555500	LJAREKAMSPEGNP-UHFFFAOYSA-O	285.729	4.091	5	1	CIBF	
O=[N+]([O-])c1ccc(Cl)c(-n2ccc3ccccc32)c1	40762299	NSTGOSWOIZHGEV-UHFFFAOYSA-N	272.691	4.192	5	1	CIBF	
Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3C)[nH]c2c1C	587260744	BXLOLCZHGGBDOZ-UHFFFAOYSA-N	281.315	4.063	5	1	CIBF	
O=[N+]([O-])c1ccc(Sc2cc3ccccc3[nH]2)cc1	39081784	RZAUXOPMLQFHNK-UHFFFAOYSA-N	270.313	4.227	5	1	CIBF	
CCCCn1c(=O)c2c(C)cccc2c2ccccc21	49112011	RIBDPCMZFGPYBY-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
O=[N+]([O-])c1ccc(/C=C/c2ccc3cc(F)ccc3n2)o1	299822344	OHMDMQMZHWNHKR-SNAWJCMRSA-N	284.246	4.046	5	1	CIBF	
COc1ccc2[nH]c3nc4ccnc(Cl)c4c(C)c3c2c1	28878593	VSDYYUSIDDNBEC-UHFFFAOYSA-N	297.745	4.235	5	1	CIBF	
CC(=O)c1c(-c2ccccc2F)[nH]c2cc([N+](=O)[O-])ccc12	587646190	WKXDTZODCWEJFO-UHFFFAOYSA-N	298.273	4.085	5	1	CIBF	
CC(C)c1c(-c2ccccn2)[nH]c2cccc([N+](=O)[O-])c12	587649715	XXZYLJUSABZOKD-UHFFFAOYSA-N	281.315	4.262	5	1	CIBF	
CCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279372	HKUZBRRPVNSQOU-UHFFFAOYSA-N	261.277	4.104	5	1	CIBF	
O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2	73200026	WLPJPVKABBJIAP-UHFFFAOYSA-N	288.350	4.356	5	1	CIBF	
CC(C)c1c(-c2ccccn2)[nH]c2cc([N+](=O)[O-])ccc12	587648255	ARGIXVFDZMSLMD-UHFFFAOYSA-N	281.315	4.262	5	1	CIBF	
Cc1nccc2c(C)c3c(cc12)c1ccccc1n3O	238784693	WKQBTQBXCPVVAW-UHFFFAOYSA-N	262.312	4.197	5	1	CIBF	
CC(C)CC(=O)Oc1cc(O)nc2c1ccc1ccccc12	1772620744	CUAOGQQJXIBWPD-UHFFFAOYSA-N	295.338	4.045	5	1	CIBF	
O=c1cc(NC2CCCC2)oc2c1ccc1ccccc12	13676950	GHXJQXZXKXMXQQ-UHFFFAOYSA-N	279.339	4.301	5	1	CIBF	
O=[N+]([O-])c1ccc(-c2nc3ccccc3n3cccc23)cc1	653878765	KUBYZAUOQKANFA-UHFFFAOYSA-N	289.294	4.063	5	1	CIBF	
C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C[N+](C)(C)C	26948974	BYRDVUOMLBWELU-JAQFIQKLSA-N	292.446	4.236	5	1	CIBF	
O=[N+]([O-])c1ccc(F)c(-c2cc3c4c(cccc4n2)CC3)c1	587210089	DRYULRCRKITOSG-UHFFFAOYSA-N	294.285	4.048	5	1	CIBF	
COc1cccc2cc3sc4ccccc4c3[n+](C)c12	66166853	OLAAGGWEABWNRC-UHFFFAOYSA-N	280.372	4.041	5	1	CIBF	
O=[N+]([O-])C[C@@H](c1ccccc1)c1cc[nH]c1-c1ccccc1	1857621332	QXKMGTXPSSZLQL-KRWDZBQOSA-N	292.338	4.090	5	1	CIBF	
O=C(c1cccs1)c1nccc2c1cnc1ccccc12	1662982	KEMFIHVXMAKOGN-UHFFFAOYSA-N	290.347	4.076	5	1	CIBF	
CCCCNC[C@@H](O)c1cc2ccccc2c2ccccc12	169331408	PZTBXLKVJSICGM-HXUWFJFHSA-N	293.410	4.416	5	1	CIBF	
CCCNC[C@H](O)c1cc2ccccc2c2ccccc12	169331436	VEFZEKPZXHDZMZ-IBGZPJMESA-N	279.383	4.026	5	1	CIBF	
CSc1c(O)ccc2c1ccc1c(O)c(C)ccc12	238769413	HAKVMAYCRPPRSH-UHFFFAOYSA-N	270.353	4.435	5	1	CIBF	
Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1	2047421	IUSSGTWHFMSCOY-UHFFFAOYSA-N	272.307	4.156	5	1	CIBF	in-vivo
OCCCNCc1ccc2ccc3cccc4ccc1c2c34	26466945	YFBMWHIVHCZBFN-UHFFFAOYSA-N	289.378	4.056	5	1	CIBF	
O=[N+]([O-])c1cc(O)c2cc(-c3ccccc3Cl)[nH]c2c1	72114303	MKEMNOTZGGCWJM-UHFFFAOYSA-N	288.690	4.102	5	1	CIBF	
C[C@H](F)[C@H](N)c1nc2c3ccccc3c3ccccc3c2[nH]1	587126780	YOQXWYNBYBZTNP-BONVTDFDSA-N	293.345	4.227	5	1	CIBF	
Cc1ccc(F)cc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280097	IXFJZZRNFMNAQG-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccncc1	587649138	RAOZPJASAQPUAX-UHFFFAOYSA-N	295.342	4.436	5	1	CIBF	
CCCCc1c(O)c2c(Cl)cccc2[n+]2ccccc12	3933178	QKYCZHFZIABORT-UHFFFAOYSA-O	286.782	4.280	5	1	CIBF	
O=c1oc2ccccc2c2nc3c(cc12)CCc1ccccc1-3	103272140	PXMCHHMBWGJNFW-UHFFFAOYSA-N	299.329	4.107	5	1	CIBF	
O[C@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45	2001651	GHARBPKRUUKTCI-OXJNMPFZSA-N	286.330	4.005	5	1	CIBF	biogenic
Cc1c2cc[n+](C)cc2c(C)c2c1oc1ccccc12	5808202	NOCQDMRMSLPFKS-UHFFFAOYSA-N	262.332	4.181	5	1	CIBF	
CCc1ccc2nc(-c3cccc([N+](=O)[O-])c3)ccc2c1	40874119	FYMUGPJAWRZQJS-UHFFFAOYSA-N	278.311	4.372	5	1	CIBF	
Cc1[nH]c2cc(F)ccc2c1Cc1ccccc1[N+](=O)[O-]	587636086	PWHCLGFHLWZRCT-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
Cc1cccc(F)c1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280221	OPLWHTIHIUNAKE-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
Cc1ccc2sc(-c3cccc([N+](=O)[O-])c3)cc(=O)c2c1	13801443	HDWOTIHJPNEUOP-UHFFFAOYSA-N	297.335	4.145	5	1	CIBF	
Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1F	587280084	IKYNKEDLMALPQU-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
CCCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(O)c1	64490614	DYIMEZFKKBKKGS-UHFFFAOYSA-N	273.288	4.045	5	1	CIBF	
c1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2[C@@H]4CCC[C@H]2C[N+]1(CC3)C4	238780098	DEUGJZADUVJSOV-RCIBRHLWSA-N	293.434	4.032	5	1	CIBF	
CCc1cc2c3c4ccccc4nc-3cc(C)n2nc1CC	377397177	XZNGNQAWANJVDQ-UHFFFAOYSA-N	289.382	4.421	5	1	CIBF	
O=C(CC1CCCC1)c1coc2cc([N+](=O)[O-])ccc12	587279757	RAQKKFMXAFWSKX-UHFFFAOYSA-N	273.288	4.104	5	1	CIBF	
Oc1ccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c2c1	100660656	NQMCLPWROXXMNL-UHFFFAOYSA-N	273.295	4.008	5	1	CIBF	
CCc1[nH]c2ccc([C@H](C)CC)cc2c1C[C@@H](C)[N+](=O)[O-]	587643665	VXYSTJJWVXFAEQ-VXGBXAGGSA-N	288.391	4.452	5	1	CIBF	
c1ccc(-c2c3ccccc3nc3ncccc23)cc1	1772572060	NHLJBTKCZOLVIQ-UHFFFAOYSA-N	256.308	4.450	5	1	CIBF	
Cc1cc(C)c2[nH]c(=O)c3ccc(C(F)(F)F)cc3c2c1	28645705	DVPASIPZOXTJHQ-UHFFFAOYSA-N	291.272	4.317	5	1	CIBF	
Cc1[nH]c2cccc(F)c2c1Cc1ccccc1[N+](=O)[O-]	587636135	RMTMMHOCQJEYEV-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
CC1=C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(O)CCCC2=N1	26645536	LCUQXLLGVSANIU-ZDUSSCGKSA-N	284.315	4.033	5	1	CIBF	
Cc1cccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1C	587279762	RFABIMXRHGTLCB-UHFFFAOYSA-N	295.294	4.189	5	1	CIBF	
CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(F)ccc12	587635110	DHAKOKKKRPDZNF-UHFFFAOYSA-N	298.273	4.085	5	1	CIBF	
CC(C)c1c(-c2cccnc2)[nH]c2cccc([N+](=O)[O-])c12	587648853	MURCLBIXCRJFKV-UHFFFAOYSA-N	281.315	4.262	5	1	CIBF	
COc1ccc2c(c1)cc1sc3ccccc3c1[n+]2C	28641935	XILOPYZUSIAMBZ-UHFFFAOYSA-N	280.372	4.041	5	1	CIBF	
Cc1coc2c1c(=O)oc1c3cccc(F)c3ccc21	45356955	YMRVSKWMPQVJCF-UHFFFAOYSA-N	268.243	4.140	5	1	CIBF	
CC[C@@H]1C[N@+]23CCc4c([nH]c5ccccc45)[C@@H]2C[C@H]1CC3	299816202	UCISNOWNAWIOQU-ZXALIEMXSA-N	281.423	4.032	5	1	CIBF	
CCCn1c2cc(=O)c3ccccc3c-2nc2ccccc21	299859155	HRLPTQRRSOJESJ-UHFFFAOYSA-N	288.350	4.065	5	1	CIBF	
C[N@+]1([O-])CCc2ccccc2Oc2c(Cl)cccc21	253632762	BRHIVXCWNPQIJX-KRWDZBQOSA-N	275.735	4.123	5	1	CIBF	
C[C@H](C(=O)c1coc2cc([N+](=O)[O-])ccc12)c1ccccc1	587279306	FWLZKAVDSYOOMZ-NSHDSACASA-N	295.294	4.327	5	1	CIBF	
CCc1[nH]c2ccc([C@@H](C)CC)cc2c1C[C@@H](C)[N+](=O)[O-]	587643663	VXYSTJJWVXFAEQ-NWDGAFQWSA-N	288.391	4.452	5	1	CIBF	
Cc1cccc2c1ccc1cc(C(C)C)c(=O)oc12	1857600286	VVRVFYQHHXLYOX-UHFFFAOYSA-N	252.313	4.378	5	1	CIBF	
CC(C)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1cccnc1	587648528	GYVFHDQJFUQHRK-UHFFFAOYSA-N	281.315	4.262	5	1	CIBF	
COc1c2oc(=O)cc(C)c2cc2c1oc1ccccc12	27518533	RZQZKJSZNMFWIH-UHFFFAOYSA-N	280.279	4.009	5	1	CIBF	
CCCCN=c1c2ccccc2n(C)c2ccccc12	1772576721	PFIPALFVGFKXBT-UHFFFAOYSA-N	264.372	4.032	5	1	CIBF	
COc1ccc2sc3cc4ccccc4[n+](C)c3c2c1	66166855	XHDKEHLKDOVTMP-UHFFFAOYSA-N	280.372	4.041	5	1	CIBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)cc3)c(O)c12	587644611	HSANOIZYRGKGFX-UHFFFAOYSA-N	288.690	4.102	5	1	CIBF	
COc1ccc2nc3c4[nH]c5ccccc5c4ccnc-3c2c1	14515665	KOOCXIZXRFRLJU-UHFFFAOYSA-N	299.333	4.378	5	1	CIBF	
Cc1ccc(/C=C\c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1F	587146844	YGUFFKGKRJWBFS-FPLPWBNLSA-N	297.289	4.089	5	1	CIBF	
Cc1ccc(-c2ccc([N+](=O)[O-])c3cccnc23)s1	1857653568	YWZFUBINQICJFM-UHFFFAOYSA-N	270.313	4.180	5	1	CIBF	
CC[C@@H]1C[N@+]23CCc4c([nH]c5ccccc45)[C@H]2C[C@H]1CC3	299816200	UCISNOWNAWIOQU-PHAJSTNCSA-N	281.423	4.032	5	1	CIBF	
COc1ccc(-c2ccc(CCC[N+](C)(C)C)cc2)cc1	27300652	MKYQQNUSVNBIRU-UHFFFAOYSA-N	284.423	4.001	5	1	CIBF	
O=C(CCc1ccccc1)c1coc2cc([N+](=O)[O-])ccc12	587279959	WNUGJRTVLPSCSK-UHFFFAOYSA-N	295.294	4.157	5	1	CIBF	
Cc1oc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1[N+](=O)[O-]	587268686	JETIFQRDWNZPKK-UHFFFAOYSA-N	299.330	4.337	5	1	CIBF	
O=Nc1c2cc(Cl)ccc2n2nnc3ccccc3c12	26575727	YDNPZENPKAHFTF-UHFFFAOYSA-N	282.690	4.087	5	1	CIBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(F)cc3)[C@@H]1C2	95560296	PPBKBUOVDDACKT-WMZOPIPTSA-N	288.430	4.395	5	1	CIBF	
O=[N+]([O-])c1cc(Cl)ccc1-n1ccc2ccccc21	40763222	NKCBMGFTMMBLFY-UHFFFAOYSA-N	272.691	4.192	5	1	CIBF	
Cc1ccc(F)c(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587280207	NXXIAKPNKQOFJU-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
C/C(=C/c1nc2ccc([N+](=O)[O-])cc2[nH]1)C1CCCCC1	587966101	APYNMWRUANXZEB-LUAWRHEFSA-N	285.347	4.455	5	1	CIBF	
CC1(C)CCC(Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1	587961559	UUOXPZJLEJDIDF-UHFFFAOYSA-N	287.363	4.230	5	1	CIBF	
Cc1c2cnccc2c(C)c2c1[nH]c1ccc(O)cc12	13221016	DJCNFGYGVVLLQA-UHFFFAOYSA-N	262.312	4.192	5	1	CIBF	
CCc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1CC	586880319	XKKIMJMOZUTXGZ-UHFFFAOYSA-N	295.342	4.263	5	1	CIBF	
CCC[C@H](c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(C)C	587954965	DFBKIFKQQJLICK-NSHDSACASA-N	275.352	4.319	5	1	CIBF	
Cc1c(-c2cc3c4c(cccc4n2)CC3)cccc1[N+](=O)[O-]	587211314	PAQMKHZDCFDNKO-UHFFFAOYSA-N	290.322	4.217	5	1	CIBF	
O=[N+]([O-])c1cc2cccc3c2c(c1[N+](=O)[O-])-c1ccccc1-3	6116864	ZVFDFXXVLYCTIA-UHFFFAOYSA-N	292.250	4.304	5	1	CIBF	
c1ccc2cc3nc4c(ccn5ccnc45)cc3cc2c1	40395837	LCNVGNXYDMRFOF-UHFFFAOYSA-N	269.307	4.189	5	1	CIBF	
COc1ccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c2c1	100660600	VYZAVYDBDJGPTH-UHFFFAOYSA-N	287.322	4.311	5	1	CIBF	
Cc1ccc(-c2coc3ccc([N+](=O)[O-])cc23)cc1	1857583354	RIPWYJIGLAJAEZ-UHFFFAOYSA-N	253.257	4.316	5	1	CIBF	
c1ccc(C[n+]2cc3ccccc3c3ccccc32)cc1	168626832	FPICCCMYXYWYNL-UHFFFAOYSA-N	270.355	4.329	5	1	CIBF	
Cc1c2ccncc2c(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12	5159825	GIHQWABGYVMIQL-UHFFFAOYSA-N	291.310	4.394	5	1	CIBF	
Cc1c(-c2ccnc(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12	587645466	WBQLTQKRUDNTTL-UHFFFAOYSA-N	287.706	4.100	5	1	CIBF	
C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2[nH]1	27086773	MLDRKPBYJLUXKJ-CMDGGOBGSA-N	285.328	4.093	5	1	CIBF	
Cc1c(Cl)c(=O)oc2cc3[nH]c4ccccc4c3cc12	299820022	BXGWXUSZLZOTDK-UHFFFAOYSA-N	283.714	4.389	5	1	CIBF	
COc1ccc2nc3c4cc(Cl)ccc4n(C)cc-3c2c1	299857020	DNYUZCPMJAAGCB-UHFFFAOYSA-N	296.757	4.493	5	1	CIBF	
O[C@@H]1c2cccc3ccc4c5ccccc5cc(c4c23)[C@H]1O	5935123	OYOQHRXJXXTZII-WOJBJXKFSA-N	286.330	4.227	5	1	CIBF	biogenic
Nc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1	13608146	JXHKSKYNJHBJDZ-UHFFFAOYSA-N	287.318	4.195	5	1	CIBF	in-vivo
Cc1cc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)ccc1F	587280230	PCBIGICXVGVNHI-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
Cc1ccccc1Nc1c([N+](=O)[O-])cnc2ccccc12	27076370	QUGFEESJCGYZSU-UHFFFAOYSA-N	279.299	4.195	5	1	CIBF	
C(=C1CCC1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587965363	RMMWEXZHSMHVOX-UHFFFAOYSA-N	286.338	4.227	5	1	CIBF	
O=[N+]([O-])c1ccc(COCc2ccc(Cl)cc2F)cc1	1857568867	VIEGUJJAVTURQU-UHFFFAOYSA-N	295.697	4.104	5	1	CIBF	
C=Cc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1	586882098	TXYLHIMLOBUZLU-UHFFFAOYSA-N	299.717	4.435	5	1	CIBF	
CC(C)Cc1c(=O)c2cccc(Cl)c2n2ccccc12	377685503	ZFEDSERDNWYFEI-UHFFFAOYSA-N	285.774	4.305	5	1	CIBF	
O=[N+]([O-])c1ccc(Cl)c(CN2[CH]c3ccccc3C=C2)c1	2356822725	SGCXRDHMKAHHDQ-UHFFFAOYSA-N	299.737	4.245	5	1	CIBF	
CCCc1c(-c2ccccn2)[nH]c2cc([N+](=O)[O-])ccc12	587649479	VSCSEZLZPKZOKC-UHFFFAOYSA-N	281.315	4.091	5	1	CIBF	
CCCCCCn1c(CCC)nc2cc([N+](=O)[O-])ccc21	1772657102	AIADIHNBTNKGDY-UHFFFAOYSA-N	289.379	4.477	5	1	CIBF	
c1ccc2c(c1)OCc1cc3c(cnc4ccccc43)nc1-2	1857651679	FMDVYTLTJOOVSF-UHFFFAOYSA-N	284.318	4.342	5	1	CIBF	
Cn1c2nc3cc(Cl)ccc3c-2cc2ccccc21	101701340	SLMPVQJBJPEFAZ-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C[N+](C)(C)C	26948956	BYRDVUOMLBWELU-SDMIETSPSA-N	292.446	4.236	5	1	CIBF	
O=[N+]([O-])c1cc(Cc2ccccc2)c(O)c2ccccc12	84544186	RBGBGMARMMDVRI-UHFFFAOYSA-N	279.295	4.044	5	1	CIBF	
CC(C)(C)NC[C@H](O)c1cc2ccccc2c2ccccc12	169332950	CMBPJWGTSGVOKQ-IBGZPJMESA-N	293.410	4.415	5	1	CIBF	
CCCc1c(-c2ncccc2C)[nH]c2cc([N+](=O)[O-])ccc12	587649667	WJKLHFDWIVMZQG-UHFFFAOYSA-N	295.342	4.399	5	1	CIBF	
CC1(C)C=Cc2c(ccc3oc4ccccc4c(=O)c23)O1	96932841	OHVCQKKAZZAQRP-UHFFFAOYSA-N	278.307	4.130	5	1	CIBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1Cc1ccccc1F	587645585	FBDOOCPQQYYHDL-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
O=[N+]([O-])c1ccc(-c2ccc3c(O)cccc3c2)cc1	66111498	DWIZHEHQYRYDDX-UHFFFAOYSA-N	265.268	4.121	5	1	CIBF	
N[C@H]1CC[C@@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	587246980	RJLSNZSBQAJMPL-HOTGVXAUSA-N	287.366	4.074	5	1	CIBF	
CCC[C@H](c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(C)C	587954607	BPOXULQNUBYXNO-VIFPVBQESA-N	279.315	4.150	5	1	CIBF	
CCc1c(-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12	587645927	OWCRKTLENDSJCT-UHFFFAOYSA-N	284.290	4.445	5	1	CIBF	
Cc1c2ccncc2c(C)c2c1[nH]c1c([N+](=O)[O-])cccc12	169349381	PDDVGUWWCVIISN-UHFFFAOYSA-N	291.310	4.394	5	1	CIBF	
O=[N+]([O-])c1cccc(-c2[nH]ccc3c4ccccc4nc2-3)c1	100761246	QSYNYNSZBIJLNT-UHFFFAOYSA-N	289.294	4.243	5	1	CIBF	
COc1ccc(CC=C(C)C)c2nc3c(O)cccc3nc12	2356794239	LBSWBOAXOOJWCI-UHFFFAOYSA-N	294.354	4.006	5	1	CIBF	
Cc1c(-c2ccc(F)cc2F)[nH]c2cc([N+](=O)[O-])ccc12	587645424	AXWKZFFLCJRVSD-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
CCc1cccc2c1ccc1c3c(c(=O)oc12)[C@H](C)CO3	45365824	DUKIZBIJLYJUPT-SNVBAGLBSA-N	280.323	4.005	5	1	CIBF	
C[C@H](COc1ccc(/C=C\c2ccccc2)cc1)[N+](C)(C)C	8584961	FFFWNLITWYXBHY-QXPKXGMISA-N	296.434	4.331	5	1	CIBF	
CC(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1cccnc1	587648570	IPIABVNHKRTCCV-UHFFFAOYSA-N	281.315	4.262	5	1	CIBF	
CC[C@H](O)c1nc2c3ccccc3c3ccccc3c2[nH]1	586900773	MGQFBOKUNRBTDP-HNNXBMFYSA-N	276.339	4.313	5	1	CIBF	
CCCc1c(-c2ncccc2C)[nH]c2cccc([N+](=O)[O-])c12	587648825	MEBCNBWXOYEDCB-UHFFFAOYSA-N	295.342	4.399	5	1	CIBF	
COc1ccc2c(c1)[nH]c1c(C)c3ccncc3c(C)c12	13221013	LXTHPJOVHPWMDH-UHFFFAOYSA-N	276.339	4.495	5	1	CIBF	
O=[N+]([O-])c1ccc(Cl)cc1-n1ccc2ccccc21	40564608	XCLBQVIYMOODFG-UHFFFAOYSA-N	272.691	4.192	5	1	CIBF	
COc1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1	136760308	WOGOGFWVOLOAMI-UHFFFAOYSA-N	269.256	4.017	5	1	CIBF	
COc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12	100660652	CUICGHSKDSXIRX-UHFFFAOYSA-N	287.322	4.311	5	1	CIBF	
CCCCc1c(=O)c2c(Cl)cccc2n2ccccc12	34125742	QKYCZHFZIABORT-UHFFFAOYSA-N	285.774	4.449	5	1	CIBF	
Cc1c2ccn(C)c(C)c2cc2c1nc1ccccc12	377805983	OEKAAQGTAWUHFK-UHFFFAOYSA-N	260.340	4.497	5	1	CIBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1ccccc1F	587645857	MNVXKDOLBDLPLR-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
CC[C@@]12C=Cn3c4c(c5ccccc53)CC[N@+]([O-])(CCC1)[C@H]42	253635655	ZEQJZDNETKHVAA-SVFBPWRDSA-N	294.398	4.228	5	1	CIBF	
Cn1ccc2cc(O)c([O])c3c4ccccc4c(O)c1c23	2356850720	SJHIZQMLBLIIDZ-UHFFFAOYSA-N	278.287	4.040	5	1	CIBF	
O=[N+]([O-])c1ccccc1-c1cc2ccccc2s1	45388939	MOCCSJNEVJIOGJ-UHFFFAOYSA-N	255.298	4.477	5	1	CIBF	
O=N[CH-]c1ccc(SCc2ccccc2)c([N+](=O)[O-])c1	169690617	GKVXYKBLVFTGIZ-UHFFFAOYSA-N	287.320	4.163	5	1	CIBF	
O=[N+]([O-])c1cccc2[nH]c(C3CC3)c(-c3ccccn3)c12	587648786	LJLNMLWQFJIOOE-UHFFFAOYSA-N	279.299	4.016	5	1	CIBF	
C[C@@H](F)[C@H](N)c1nc2c3ccccc3c3ccccc3c2[nH]1	587126779	YOQXWYNBYBZTNP-BMIGLBTASA-N	293.345	4.227	5	1	CIBF	
Cc1c(-c2cccc(F)c2F)[nH]c2cccc([N+](=O)[O-])c12	587646000	PXDOQIYPFBCOGD-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
Cc1coc2c1c(=O)oc1c3ccccc3ccc21	40754021	OREBRUVPHTUTTI-UHFFFAOYSA-N	250.253	4.001	5	1	CIBF	
O=[N+]([O-])c1cccc(Nc2cccc(C(F)(F)F)c2)c1	169353090	VUYHCYDTEYKDQD-UHFFFAOYSA-N	282.221	4.357	5	1	CIBF	
C[n+]1cc2ccccc2c2cc(-c3ccccc3)ccc21	1857537101	KOEPYOFBGLOZPZ-UHFFFAOYSA-N	270.355	4.485	5	1	CIBF	
CSc1ccc2nc(-c3cccc([N+](=O)[O-])c3C)[nH]c2c1	587262092	MUTVKENFFBJHHC-UHFFFAOYSA-N	299.355	4.168	5	1	CIBF	
Cc1c2ccncc2c(C)c2c1[nH]c1c(O)cccc12	5159834	LMKVVMVYEHURBO-UHFFFAOYSA-N	262.312	4.192	5	1	CIBF	
Cc1cc(=O)oc2c1ccc1c3ccccc3sc12	299832406	GFGBTQOHYWHURY-UHFFFAOYSA-N	266.321	4.469	5	1	CIBF	
Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c(C)c1	587279771	RMRWAHPNCKJFAC-UHFFFAOYSA-N	295.294	4.189	5	1	CIBF	
COc1cc2c(C)cc(O)cc2c2cc(O)c(C)cc12	1651271	AODFHPPZKRRCIU-UHFFFAOYSA-N	268.312	4.030	5	1	CIBF	biogenic
CCCCn1c(=O)c2ccc(C)cc2c2ccccc21	49069891	LBOXXSPAPGBTGY-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
CCc1cccc2c1ccc1c3c(c(=O)oc12)[C@@H](C)CO3	45365820	DUKIZBIJLYJUPT-JTQLQIEISA-N	280.323	4.005	5	1	CIBF	
Cn1c2ccccc2c2c1cnc1c3ccccc3n(C)c12	8417261	RFIKRRONIPLNPE-UHFFFAOYSA-N	285.350	4.371	5	1	CIBF	
CCCc1c(=O)c2cccc(Cl)c2n2ccccc12	377819875	LCUDXCJVEVMHBM-UHFFFAOYSA-N	271.747	4.059	5	1	CIBF	
Cn1c2c3ccccc3nc-2cc2cc(Cl)ccc21	137176762	MHAZYZZEHCFEDZ-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
Cc1cccc([N+](=O)[O-])c1-c1cc2c3c(cccc3n1)CC2	587211541	SSIBLBRLFULCMU-UHFFFAOYSA-N	290.322	4.217	5	1	CIBF	
Clc1cccn2c1nc1c3c4ccccc4nc-3c[nH]c12	100841509	MIJILHBOPIPXTA-UHFFFAOYSA-N	292.729	4.122	5	1	CIBF	
Cc1ccccc1CC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279736	QAHGFSAUCRFFJF-UHFFFAOYSA-N	295.294	4.075	5	1	CIBF	
O=Nc1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12	587647098	PURXACKAELGKSS-UHFFFAOYSA-N	267.244	4.141	5	1	CIBF	
C[n+]1c2ccccc2cc2sc3ccccc3c21	28641921	VSXAZWBLOADJKC-UHFFFAOYSA-N	250.346	4.032	5	1	CIBF	
COc1cccc(-c2cc3cc([N+](=O)[O-])ccc3o2)c1	473111437	BDQKXWUFZNSZCF-UHFFFAOYSA-N	269.256	4.017	5	1	CIBF	
CCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1	40977065	QJFFHBBHPPFTAB-UHFFFAOYSA-N	298.338	4.221	5	1	CIBF	
Nc1cc2c(=O)cc(-c3ccccc3)oc2c2ccccc12	5162588	RXBUGFGAMQDMSO-UHFFFAOYSA-N	287.318	4.195	5	1	CIBF	
COc1ccccc1C[N+](C)(C)CSc1ccccc1	40723920	PKRAKTINBZDDIO-UHFFFAOYSA-N	288.436	4.021	5	1	CIBF	
CC[C@@H]1C[N@@+]23CCc4c([nH]c5ccccc45)[C@H]2C[C@H]1CC3	299816199	UCISNOWNAWIOQU-BJIKLQPUSA-N	281.423	4.032	5	1	CIBF	
COc1ccc2ccc3cc4c(c5ccc1c2c35)OCO4	238788200	BAVIRMSPSUKQFL-UHFFFAOYSA-N	276.291	4.321	5	1	CIBF	
c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1	28957580	CYWFWPAZNQOVIY-UHFFFAOYSA-N	256.308	4.450	5	1	CIBF	
Cc1ccccc1C(C)(C)c1nc2cccc([N+](=O)[O-])c2[nH]1	587955866	VKVRMBRDGAKYSO-UHFFFAOYSA-N	295.342	4.105	5	1	CIBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3Cl)c(O)c12	587644793	ODKCXGDKNREXDU-UHFFFAOYSA-N	288.690	4.102	5	1	CIBF	
Cn1c2nc3ccccc3c-2cc2ccc(Cl)cc21	13475336	ZOXGLMZRERXNKB-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
O=c1cc(-c2ccccc2)oc2c1ccc1ccc(O)cc12	6116655	PODSTHAFQFMETD-UHFFFAOYSA-N	288.302	4.319	5	1	CIBF	
C[N+]1(C)CC=C(/C=C/c2cccc3ccccc23)CC1	27885075	WWXSPEGQEGQEDE-ZHACJKMWSA-N	264.392	4.260	5	1	CIBF	
CC[C@@H]1C[N+]23CCc4c([nH]c5ccccc45)[C@H]2C[C@H]1CC3	17218909	UCISNOWNAWIOQU-OQACJVAXSA-N	281.423	4.032	5	1	CIBF	
O=[N+]([O-])c1ccc(Cc2ccc3ccccc3c2O)cc1	27195886	FZMRNPMIXZXLKA-UHFFFAOYSA-N	279.295	4.044	5	1	CIBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1Cc1cccc(F)c1	587645916	OOLTUSMWSILWBB-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
CC(C)(C)NC[C@@H](O)c1cc2ccccc2c2ccccc12	169332949	CMBPJWGTSGVOKQ-LJQANCHMSA-N	293.410	4.415	5	1	CIBF	
CC[C@]12C=CC[N+]3([O-])CCc4c(n(c5ccccc45)C=C1)[C@H]23	206222611	QWERQTKBDVAMTH-QSJYAPKHSA-N	292.382	4.004	5	1	CIBF	
COc1cc2ccc3cc(OC)c(OC)cc3c2cc1OC	14650948	YIDMTGHNJPLWCH-UHFFFAOYSA-N	298.338	4.027	5	1	CIBF	
Cc1cc2[nH]c(/C=C/c3ccsc3)nc2cc1[N+](=O)[O-]	587025338	ICHSUGKBTWFJGK-NSCUHMNNSA-N	285.328	4.011	5	1	CIBF	
c1cc2c3c(c1)CCC[N+]3(C1CCCCC1)CCC2	72139729	MATSAGKWVZQDTK-UHFFFAOYSA-N	256.413	4.219	5	1	CIBF	
c1coc(-c2nc3ccccc3c3nc4ccccc4n23)c1	42923410	CJUYDYSCQMOYRI-UHFFFAOYSA-N	285.306	4.296	5	1	CIBF	
Fc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12	100660605	IAIZAMKHEDKXAK-UHFFFAOYSA-N	275.286	4.441	5	1	CIBF	
Cc1c(-c2ccccc2F)[nH]c2cccc([N+](=O)[O-])c12	587646078	SQKJDDZGZOTDJD-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2cccc(C)c21	49069542	AOVATISKZQRRDU-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
O=c1c2ccccc2oc2ccc(-c3ccoc3)cc12	35092023	RRCADRASARJRJE-UHFFFAOYSA-N	262.264	4.206	5	1	CIBF	
O[C@H]1c2cccc3ccc4c5ccccc5cc(c4c23)[C@@H]1O	2008021	OYOQHRXJXXTZII-PMACEKPBSA-N	286.330	4.227	5	1	CIBF	biogenic
Cc1cc2nc3c4ccccc4n(C)cc-3c2cc1C	169688280	VWKXPFOCCSQQOA-UHFFFAOYSA-N	260.340	4.448	5	1	CIBF	
COc1cc(OC)c2c(ccc3cc(OC)c(OC)cc32)c1	14650919	FZHIPPXJJHNYSV-UHFFFAOYSA-N	298.338	4.027	5	1	CIBF	
O=[N+]([O-])c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1	586882823	BKPUPYHWQHIUHY-UHFFFAOYSA-N	293.326	4.406	5	1	CIBF	
C1=C(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCC1	586884495	QIVGRIPPFWYPOG-UHFFFAOYSA-N	286.338	4.227	5	1	CIBF	
O=[N+]([O-])c1c2ccccc2cn1C12CC3CC(CC(C3)C1)C2	40918052	VIQRVASDVMXCMW-UHFFFAOYSA-N	296.370	4.475	5	1	CIBF	
COc1ccc(-c2cc3ccccc3s2)c([N+](=O)[O-])c1	45392344	VQULQDZDUNUYEF-UHFFFAOYSA-N	285.324	4.485	5	1	CIBF	
CCCC1(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CCC1	586877760	NWMAGMXHEKFJMX-UHFFFAOYSA-N	293.754	4.346	5	1	CIBF	
c1cnc2c(c1)cc1[nH]c3ccccc3c3ccnc2c13	73280567	YDEXFIAWBZNTOP-UHFFFAOYSA-N	269.307	4.418	5	1	CIBF	
CC[C@H](C)c1nc2c3cccnc3c3ncccc3c2[nH]1	587956295	RBOYETVHNUIPPA-JTQLQIEISA-N	276.343	4.173	5	1	CIBF	
CCn1c2ccccc2c2cc(C=C(C)[N+](=O)[O-])ccc21	2356875772	LLKQCXDYMAONIQ-UHFFFAOYSA-N	280.327	4.452	5	1	CIBF	
Cc1cc(F)ccc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280374	VCEPIXIKCMKPHW-UHFFFAOYSA-N	299.257	4.020	5	1	CIBF	
O=C(Cn1ccnc1)c1ccc2c(ccc3ccccc32)c1	29342420	RGEIOSJCPVIXGB-UHFFFAOYSA-N	286.334	4.072	5	1	CIBF	
CC(C)C[N+]([O-])(CCc1c[nH]c2ccccc12)CC(C)C	71332689	BBKKBXUMIPJXJN-UHFFFAOYSA-N	288.435	4.337	5	1	CIBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccn1	587649367	SSMPLEASRHMKLG-UHFFFAOYSA-N	295.342	4.436	5	1	CIBF	
CCN(CC)CCNc1ccnc2ccc3ccccc3c12	45194829	FQZSUBCRKHDTNL-UHFFFAOYSA-N	293.414	4.142	5	1	CIBF	
COc1cc2c3occ(C)c3c(=O)oc2c2ccccc12	35034144	BUPNQLSSOQMMJA-UHFFFAOYSA-N	280.279	4.009	5	1	CIBF	
Cc1oc(-c2nc3c(C)cc(Cl)cc3[nH]2)cc1[N+](=O)[O-]	587268541	CSLNJXTXYRWXEA-UHFFFAOYSA-N	291.694	4.001	5	1	CIBF	
C[N@@+]1([O-])CCc2ccccc2Oc2c(Cl)cccc21	253632764	BRHIVXCWNPQIJX-QGZVFWFLSA-N	275.735	4.123	5	1	CIBF	
Cc1c(-c2nc3ccc(Cl)cc3[nH]2)cccc1[N+](=O)[O-]	587260722	BBPXBLBZMLYFLQ-UHFFFAOYSA-N	287.706	4.100	5	1	CIBF	
COc1ccc2oc(-c3cccc([N+](=O)[O-])c3)cc2c1	473112296	DJRRJTLBNQCHMH-UHFFFAOYSA-N	269.256	4.017	5	1	CIBF	
Cc1ccc2c(-c3ccc([N+](=O)[O-])o3)cc(C)nc2c1	45168194	CJGVIGMPZXYWQU-UHFFFAOYSA-N	268.272	4.020	5	1	CIBF	
COc1ccc2nc3c4cn(C)ccc4c(C)cc3c2c1	377416616	CCUITBXDYRRJQN-UHFFFAOYSA-N	276.339	4.197	5	1	CIBF	
Oc1ncnc2c1cc(-c1ccc(F)cc1)c1ccccc12	1911580545	PILVTCPXUJFNTM-UHFFFAOYSA-N	290.297	4.295	5	1	CIBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12	586880692	PNNOYJRBKGAYKA-UHFFFAOYSA-N	293.326	4.406	5	1	CIBF	
CCC[C@@H](c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(C)C	587954964	DFBKIFKQQJLICK-LLVKDONJSA-N	275.352	4.319	5	1	CIBF	
Cc1c2ccccc2c(CCC(=O)O)c2ccccc12	2047784	CKQINRXZVYBCSC-UHFFFAOYSA-N	264.324	4.319	5	1	CIBF	in-vivo
CC(C)=CCC/C(C)=C/c1nc2cc([N+](=O)[O-])cnc2[nH]1	587969476	XWPXYGHCQUPPLK-YRNVUSSQSA-N	286.335	4.016	5	1	CIBF	
Cn1cc2c3cc(Cl)ccc3nc-2c2ccccc21	102931405	JUNADHPIVBCNEQ-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
COc1cc2ccn(C)c3c([O])c4ccccc4c(c1O)c23	2356807270	VJGQKPJNTBLAHX-UHFFFAOYSA-N	292.314	4.343	5	1	CIBF	
O=c1cc(-c2ccccn2)oc2ccc3ccccc3c12	45368814	ZTEHSCMHCBKLIH-UHFFFAOYSA-N	273.291	4.008	5	1	CIBF	
COc1ccc2[nH]c3ccc4nc(C)sc4c3c2c1	29465867	WGYJBIHHKQNFOG-UHFFFAOYSA-N	268.341	4.248	5	1	CIBF	
N[C@@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)C1CC1	587255735	PKHNJPFVOOKLSX-MRXNPFEDSA-N	287.366	4.279	5	1	CIBF	
O[C@H]1CCc2cc3ccc4cccc5ccc(c2C1)c3c45	6094715	WJDNKJGWMKTBJQ-INIZCTEOSA-N	272.347	4.434	5	1	CIBF	in-vitro
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccc(F)cc1	587645578	DIXBDALRPPTCLC-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
Cn1cc2c3ccccc3nc-2c2cc(Cl)ccc21	299854940	AQAIOWSYSMYJDM-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)C1	587968375	BCMHNPHSKBLSKS-GHMZBOCLSA-N	287.363	4.401	5	1	CIBF	
Cc1cc2c(=O)oc3c4ccccc4ccc3c2o1	45367509	OCAHXVLCCMOYSU-UHFFFAOYSA-N	250.253	4.001	5	1	CIBF	
CC[C@@]1(C)C[C@@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	586886816	DKCMWGFMWQQHGM-UHLUBPPHSA-N	279.727	4.028	5	1	CIBF	
Cc1ccc2c(c1)[nH]c1c3cc(O)c(C(=O)O)cc3ccc21	45498066	YWJSIKJEEYCAEY-UHFFFAOYSA-N	291.306	4.187	5	1	CIBF	
COc1cc([N+](=O)[O-])cc2c1c(C)c(-c1ccccc1)n2C	72113791	WXXBYKFZFQOZQQ-UHFFFAOYSA-N	296.326	4.071	5	1	CIBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1F	587645564	CRWLVIOEVYBTPB-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
COc1ccc2c(ccc3cc(OC)c(OC)c(OC)c32)c1	13724719	SZWNNHPMXYWRRE-UHFFFAOYSA-N	298.338	4.027	5	1	CIBF	
Oc1ccc2oc3c(O)c4ccccc4cc3c2c1	6041749	UFWRXRXIYVWMBV-UHFFFAOYSA-N	250.253	4.150	5	1	CIBF	
C[C@@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	26400927	NHPJSGPPLPPWBD-ZDUSSCGKSA-N	289.378	4.054	5	1	CIBF	
CC(=O)c1c(O)c2ccc3c(C)cccc3c2c2ocnc12	38207325	IPVZZJBWPJNYGC-UHFFFAOYSA-N	291.306	4.351	5	1	CIBF	
CCCCn1c(=O)c2cc(C)ccc2c2ccccc21	49069889	QVMYHYFDZUSAII-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc([N+](=O)[O-])ccc12	587645844	MCILORJLTOWDDT-UHFFFAOYSA-N	288.253	4.330	5	1	CIBF	
Cc1c(-c2cccc(F)c2)[nH]c2cccc([N+](=O)[O-])c12	587645981	PMPBUVUJDZSQBN-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1F	587646028	QOKMOBPCKAMVPS-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
c1ccc2c(c1)nc1cccc3cc4n(c2c31)CCC4	215117325	OXJADAYPJJDRMG-UHFFFAOYSA-N	258.324	4.289	5	1	CIBF	
CC[C@H](C)c1ccc2[nH]c(C)c(-n3cc([N+](=O)[O-])cn3)c2c1	587644112	ZVBOLNFLSXYQDE-JTQLQIEISA-N	298.346	4.084	5	1	CIBF	
CCCc1c(-c2ccccn2)[nH]c2cccc([N+](=O)[O-])c12	587648560	INVKRZNHLRQWNO-UHFFFAOYSA-N	281.315	4.091	5	1	CIBF	
Cc1ccc(Sc2ccc([CH-]N=O)cc2[N+](=O)[O-])cc1	169690597	KYWZEBGVMIIYEZ-UHFFFAOYSA-N	287.320	4.331	5	1	CIBF	
CCOC(=O)c1cc2ccc3c4cc(C)ccc4[nH]c3c2[nH]1	29136252	KWGMPSIMTBPUCP-UHFFFAOYSA-N	292.338	4.288	5	1	CIBF	
CCCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12	13559479	UXXFAQMJBVYVCS-UHFFFAOYSA-O	286.782	4.280	5	1	CIBF	
O=C(Cn1ccnc1)c1ccc2ccc3ccccc3c2c1	29338656	NBXQVYPTSWBDIK-UHFFFAOYSA-N	286.334	4.072	5	1	CIBF	
Fc1ccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c2c1	100660602	GAPLCQXOVOWHFZ-UHFFFAOYSA-N	275.286	4.441	5	1	CIBF	
O=[N+]([O-])c1ccc(Cl)cc1-c1nc2ccccc2o1	71317173	GUNFBIPMLOEUPX-UHFFFAOYSA-N	274.663	4.056	5	1	CIBF	
Cc1cc([N+](=O)[O-])ccc1-c1cc2c3c(cccc3n1)CC2	587210777	HRNUMIHSKUEDLD-UHFFFAOYSA-N	290.322	4.217	5	1	CIBF	
Cc1cc(C)c2[nH]c(-c3cccc([N+](=O)[O-])c3C)nc2c1	587260792	FODAHYQLTOSQBA-UHFFFAOYSA-N	281.315	4.063	5	1	CIBF	
O=N[CH-]c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1	169690701	VJZGAZWAKDCADI-UHFFFAOYSA-N	291.670	4.317	5	1	CIBF	
Cc1ccc(-c2c(C)[nH]c3cccc(F)c23)c([N+](=O)[O-])c1	587636347	XKYJXHMFUQHLTK-UHFFFAOYSA-N	284.290	4.499	5	1	CIBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)nc2cccc3c2c1CC3	587211509	RUYWYFXWPZRTGU-UHFFFAOYSA-N	290.322	4.217	5	1	CIBF	
CC[C@@]12C=Cn3c4c(c5ccccc53)CC[N+]([O-])(CCC1)[C@H]42	49047121	ZEQJZDNETKHVAA-QSJYAPKHSA-N	294.398	4.228	5	1	CIBF	
Clc1c2nc3ccccc3c-2[nH]c2ccccc12	100999861	ISUJBZJCNWVRRD-UHFFFAOYSA-N	252.704	4.474	5	1	CIBF	
O=[N+]([O-])c1cc(-c2cc3c4c(cccc4n2)CC3)ccc1F	587210192	IWVAPVHLUYNFQW-UHFFFAOYSA-N	294.285	4.048	5	1	CIBF	
Cc1[nH]c2cc(F)ccc2c1Oc1ccccc1[N+](=O)[O-]	587635491	IVRPWLHWAXLTCX-UHFFFAOYSA-N	286.262	4.316	5	1	CIBF	
CCc1[nH]c2ccc([C@@H](C)CC)cc2c1C[C@H](C)[N+](=O)[O-]	587643664	VXYSTJJWVXFAEQ-RYUDHWBXSA-N	288.391	4.452	5	1	CIBF	
C[C@@H](COc1ccc(/C=C\c2ccccc2)cc1)[N+](C)(C)C	7997461	FFFWNLITWYXBHY-MQNTZWLQSA-N	296.434	4.331	5	1	CIBF	
Cc1c2cnccc2c(C)c2c1c1ccccc1n2C	13284237	DMSWVUVVVVRJJW-UHFFFAOYSA-N	260.340	4.497	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2cc(C(C)=O)ccc21	49124994	HATCLUZNNSCAHO-UHFFFAOYSA-N	293.366	4.157	5	1	CIBF	
Cc1cc2c3c(nc4ccccc42)-c2ccccc2-c3[n+]1C	1772614647	CJSOHMZLMDWTNS-UHFFFAOYSA-N	283.354	4.168	5	1	CIBF	
CCc1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc1CC	586880522	ZZXLSWJEAPYVRC-UHFFFAOYSA-N	295.342	4.263	5	1	CIBF	
Cc1c(-c2ccccc2F)[nH]c2cc([N+](=O)[O-])ccc12	587645465	BLSROLLFQLFAFV-UHFFFAOYSA-N	270.263	4.191	5	1	CIBF	
O=N[CH-]c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1	169690697	ATVJYHFBFTTXHT-UHFFFAOYSA-N	291.670	4.317	5	1	CIBF	
O=C(O)c1cc(-c2ccco2)nc2cc3ccccc3cc12	99184	BGXXKBHYPJKGJC-UHFFFAOYSA-N	289.290	4.346	5	3	CIBF	
CCCCn1c(=O)c2cccc(C)c2c2ccccc21	49068827	HUPAATNUIASJBQ-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
CCn1c2ccc(O)cc2c2ccc3c(O)cccc3c21	27304097	NTPQCJYHTLMOTF-UHFFFAOYSA-N	277.323	4.379	5	1	CIBF	
O=c1ccc2cc(O)c3oc4ccccc4c4ccc1c2c34	14492440	YYEKFUYNJPGGCD-UHFFFAOYSA-N	286.286	4.396	5	1	CIBF	
Cn1cc2c3ccccc3nc-2c2cccc(Cl)c21	299867852	YWSRDBCTHOQMJV-UHFFFAOYSA-N	266.731	4.485	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2c(C)cccc21	49069110	SHPOJPYVJSJQDW-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2cc(C)ccc21	49071528	NWMRKJJLGPOYJH-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
OCc1cc2ccccc2c2ccc3c(c12)CCCC3	1841997	NRZIEUIDKYNGIR-UHFFFAOYSA-N	262.352	4.364	5	1	CIBF	
Cc1ccc([N+](=O)[O-])c(-c2cc3c4c(cccc4n2)CC3)c1	587210370	AEFFRMUWYPQYOK-UHFFFAOYSA-N	290.322	4.217	5	1	CIBF	
CCCc1cc[n+]2ccc3c4ccccc4[nH]c3c2c1	238786562	IAIUWAZYKSVJHN-UHFFFAOYSA-O	261.348	4.012	5	1	CIBF	
CCCc1c(-c2cccnc2)[nH]c2cc([N+](=O)[O-])ccc12	587648503	FZNWFCVNFIATKX-UHFFFAOYSA-N	281.315	4.091	5	1	CIBF	
Cn1c2ccccc2c2c3c(cccc31)c1ccccc1[n+]2C	13472209	MLPNCMRNZYXKDV-UHFFFAOYSA-N	297.381	4.462	5	1	CIBF	
CCCc1cc[n+]2ccc3c4ccccc4n(C)c3c2c1	238788228	FEYDWHFGZNVZRM-UHFFFAOYSA-N	275.375	4.023	5	1	CIBF	
CCCCN(CCCC)CCCc1ccc([N+](=O)[O-])cc1	49802756	RQYGHCATHJZLFY-UHFFFAOYSA-N	292.423	4.430	5	1	CIBF	
Cc1cccc(C)c1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279915	UHPZEYIWINWWEI-UHFFFAOYSA-N	295.294	4.189	5	1	CIBF	
CC1=C[C@H](c2cccc([N+](=O)[O-])c2)C2=C(O)CCCC2=N1	26645541	LCUQXLLGVSANIU-CYBMUJFWSA-N	284.315	4.033	5	1	CIBF	
Cc1c(CC[C@H](C)[N+](=O)[O-])[nH]c2c(C)cc(Cl)cc12	587627064	MSHDXYSRYKOYIO-VIFPVBQESA-N	280.755	4.036	5	1	CIBF	
CCc1cc2c3c4ccccc4nc-3ccn2nc1CC	377397175	MFTRNYMHPZSJDV-UHFFFAOYSA-N	275.355	4.112	5	1	CIBF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)C1CCCCCC1	587280088	IPYFOOVKDCQKHX-UHFFFAOYSA-N	287.315	4.494	5	1	CIBF	
Cc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1F	587146123	AHSKQVDCNOWAQB-QPJJXVBHSA-N	297.289	4.089	5	1	CIBF	
CCCCn1c(=O)c2ccccc2c2ccc(C)cc21	49070396	NJDQCDHDEHLJJZ-UHFFFAOYSA-N	265.356	4.263	5	1	CIBF	
O=C(CC1CCCCC1)c1coc2cc([N+](=O)[O-])ccc12	587279531	KHFIBLBBKLMDLJ-UHFFFAOYSA-N	287.315	4.494	5	1	CIBF	
COc1cc2ccc3cccc(OC)c3c2c(OC)c1OC	13724711	SYWKKJYZMTWOCK-UHFFFAOYSA-N	298.338	4.027	5	1	CIBF	
CC[C@@]12C=Cn3c4c(c5ccccc53)CC[N@@+]([O-])(CCC1)[C@H]42	253635654	ZEQJZDNETKHVAA-DYXWJJEUSA-N	294.398	4.228	5	1	CIBF	
CCn1c2ccc(O)cc2c2ccc3cc(O)ccc3c21	27302652	YCSUAHXWKHAHKK-UHFFFAOYSA-N	277.323	4.379	5	1	CIBF	
Cc1c(C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587645198	KYQXYHQUOJAZBV-UHFFFAOYSA-N	294.179	4.039	5	1	CIBF	
C[n+]1c2ccccc2c(Cl)c2[nH]c3cccc(F)c3c21	13555493	XSVQCJPQQBYBLN-UHFFFAOYSA-O	285.729	4.091	5	1	CIBF	
CC(C)=C(Cl)c1ccc2cccc([N+](=O)[O-])c2n1	84704428	BHBFPZORXWZHOL-UHFFFAOYSA-N	262.696	4.133	5	1	CIBF	
Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1cc(F)ccc12	72104756	RRCYBUUOGCVENA-UHFFFAOYSA-O	279.338	4.055	5	1	CIBF	
C/C(=C\c1nc2ccc([N+](=O)[O-])cc2[nH]1)C1CCCCC1	587966102	APYNMWRUANXZEB-PKNBQFBNSA-N	285.347	4.455	5	1	CIBF	
O=c1c(O)c(-c2ccccc2)oc2cc3ccccc3cc12	1857546324	UJDLAODQMNWTCL-UHFFFAOYSA-N	288.302	4.319	5	1	CIBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1Cc1ccc(F)cc1	587646055	RZMMTIVAAPNDSI-UHFFFAOYSA-N	284.290	4.114	5	1	CIBF	
CCCCc1ccc2c(c1)c1ccccc1c[n+]2C	1772592934	ICLCOXFTRUMPMW-UHFFFAOYSA-N	250.365	4.160	5	1	CIBF	
O=c1c2cccc(Cl)c2[nH]c2cc3ccccc3c(O)c12	27556377	WHWDIRUJTIWZKA-UHFFFAOYSA-N	295.725	4.194	5	1	CIBF	
CCCC/C=C/c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587964788	CIYANWIRCDYNTC-AATRIKPKSA-N	279.727	4.328	5	1	CIBF