smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(-c2csc(-c3ccccn3)n2)cc1[N+](=O)[O-]	7889399	DBNUHVOQRCGGKN-UHFFFAOYSA-N	297.339	4.089	5	40	CIBB	
O=[N+]([O-])c1c(Cl)c(Cl)c(F)c(Cl)c1Cl	1706138	OIAYMTHMTLTWJS-UHFFFAOYSA-N	278.881	4.348	5	40	CIBB	
O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(F)c3)nc12	4784271	SUHYRCBRGQQKQB-VQHVLOKHSA-N	294.285	4.453	5	40	CIBB	
CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	16637660	CNPPBHBJXRJJFD-SNVBAGLBSA-N	298.770	4.403	5	40	CIBB	
COc1ccc(C(=C(F)F)c2cccc([N+](=O)[O-])c2)cc1	26897475	OUMGRCXDNNJZRT-UHFFFAOYSA-N	291.253	4.259	5	40	CIBB	
O=[N+]([O-])c1ccccc1Nc1ccc2ccccc2c1	4824251	OMKKINGVYOWYJD-UHFFFAOYSA-N	264.284	4.492	5	40	CIBB	
c1coc(-c2nnc3c4ccccc4c4ccccc4n23)c1	33579	KMMMXKBCHSNPKO-UHFFFAOYSA-N	285.306	4.296	5	40	CIBB	
Cc1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	137022	BMVHNJVMAQUWFZ-UHFFFAOYSA-N	280.283	4.225	5	40	CIBB	
O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(O)c3)nc12	7007338	PHYVMZBVVWBIPN-VQHVLOKHSA-N	292.294	4.019	5	40	CIBB	
COC(=O)c1ccc2ccc3cccc4ccc1c2c34	34398686	GOCJMZVOYKLIRM-UHFFFAOYSA-N	260.292	4.371	5	40	CIBB	
CC(C)(C)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1	6313569	QUPVKMMLBVTQGS-UHFFFAOYSA-N	298.342	4.145	5	40	CIBB	
O=c1c2ccccc2cc(Br)c2sccc12	173534	JTYAUSWEFIWMHF-UHFFFAOYSA-N	291.169	4.177	5	40	CIBB	
Cc1cc(C(=O)O)c2c(n1)c(C)cc1[nH]c3ccccc3c12	1697057	YRXWHQLZFOFUQO-UHFFFAOYSA-N	290.322	4.184	5	40	CIBB	
CC(C)CC(=O)Nc1ccnc2c1ccc1ccccc12	40384273	KZHXBVZBJKOIEM-UHFFFAOYSA-N	278.355	4.373	5	40	CIBB	
CC[N+](C)(CC)[C@@H](Cc1ccccc1)c1ccccc1	1666020	LVIVENWKHHIXBK-IBGZPJMESA-N	268.424	4.457	5	40	CIBB	
O=[N+]([O-])c1ccc(NCCC2=CCCCC2)c2ccncc12	12554545	PVMQKUZBWUCUNI-UHFFFAOYSA-N	297.358	4.445	5	40	CIBB	
Cc1c(Cl)cccc1-c1nc2ccc([N+](=O)[O-])cc2o1	216743111	ZGVKPHPASDFLAU-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
CCCC[C@H](CC)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	16637663	CNPPBHBJXRJJFD-JTQLQIEISA-N	298.770	4.403	5	40	CIBB	
C[C@@H](Nc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1	52452106	LEVFGUBWOCATIB-SNVBAGLBSA-N	299.355	4.378	5	40	CIBB	
CN(c1ccc(Cl)cc1[N+](=O)[O-])C1CCCCC1	216772717	XFWUELMQQJOJAU-UHFFFAOYSA-N	268.744	4.017	5	40	CIBB	
CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC	5063730	GIYOZHNGXKZRIC-UHFFFAOYSA-N	286.548	4.300	5	40	CIBB	
O=[N+]([O-])c1ccc2sc(/C=C/c3ccsc3)nc2c1	6509536	YNXFHDDVSVPFBM-DAFODLJHSA-N	288.353	4.436	5	40	CIBB	
O[C@@H](c1cc2ccccc2c2ccccc12)[C@@H]1CCCCN1	1706368	QEGWQFNXIPIXKJ-PMACEKPBSA-N	291.394	4.169	5	40	CIBB	
Cc1c([C@H](O)c2cccc3ccccc23)cccc1[N+](=O)[O-]	226294283	XFXRMPNVZDHANI-SFHVURJKSA-N	293.322	4.138	5	40	CIBB	
CCCn1c2nc3ccccc3nc2c2cccc(C)c21	532284	NSVUFXYMAGEMKS-UHFFFAOYSA-N	275.355	4.456	5	40	CIBB	
Cc1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12	6862072	XKNGOLWHSIGRGY-UHFFFAOYSA-N	264.284	4.118	5	40	CIBB	
O=[N+]([O-])c1cccc2nc(/C=C/c3cccs3)ccc12	5156044	IJAVQBLDNPPEPN-SOFGYWHQSA-N	282.324	4.375	5	40	CIBB	
COc1ccc2ccc3c(O)ccc4c3c2c1O[C@H]4C	1597193	LAYMRGBOMIHPJO-VIFPVBQESA-N	266.296	4.161	5	40	CIBB	
Cc1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)ccc1Cl	216735230	OVFDDTJMCGFCBS-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(/C=C/c3cccc(O)c3)sc2c1	7784904	NWOALUGVNPYEAS-QPJJXVBHSA-N	298.323	4.081	5	40	CIBB	
CCCCCC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	33649281	DVOCCVCLRHDYOB-SNVBAGLBSA-N	296.323	4.283	5	40	CIBB	
CCCCN(CCCC)c1cccc([N+](=O)[O-])c1	96316051	KDDAADQPHACPQC-UHFFFAOYSA-N	250.342	4.001	5	40	CIBB	
Cc1c(C(=O)c2cccc3ccccc23)cccc1[N+](=O)[O-]	34311525	PHEQYKQFVHUONK-UHFFFAOYSA-N	291.306	4.287	5	40	CIBB	
COC(=O)c1c2c(C)ccc(C)c2nc2c(C)ccc(C)c12	5743153	DYGQJUDCWZEFMI-UHFFFAOYSA-N	293.366	4.408	5	40	CIBB	
C1=C2C[N+]3(CCCC3)C[C@@H]2Cc2ccc3ccccc3c21	2294683	PFAOCOSDSYDGPR-KRWDZBQOSA-N	276.403	4.020	5	40	CIBB	
Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(Cl)c1	73640072	GRNXDBKYTGDWIJ-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
O=[N+]([O-])c1cccc(-n2cc(-c3cccc(Cl)c3)cn2)c1	1391946	OLDNFUWBMPFPKE-UHFFFAOYSA-N	299.717	4.101	5	40	CIBB	
COC(=O)[C@@H](C)c1cccc2ccc3ccccc3c12	1599935	ZMSZCHDEBWMBEV-LBPRGKRZSA-N	264.324	4.270	5	40	CIBB	
CC(C)(C)c1ccc(-c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1	4113916	FHQKHQJIGSENQX-UHFFFAOYSA-N	299.326	4.258	5	40	CIBB	
O=[N+]([O-])c1ccc2c(c1)Cc1cc(Cl)cc(Cl)c1-2	1638380	MCLYDGGEARNDPY-UHFFFAOYSA-N	280.110	4.473	5	40	CIBB	
CS/C(=C\[N+](=O)[O-])Nc1cccc2c1[C@@H](C)CC2(C)C	8572683	LMVJJGSHPBUEIV-AVMBBCFPSA-N	292.404	4.322	5	40	CIBB	
O=[N+]([O-])c1cc2c3c(cccc3c1)-c1c(O)cccc1-2	22060954	RUCSPGBEEAVCOH-UHFFFAOYSA-N	263.252	4.101	5	40	CIBB	in-vitro
Nc1nc2c3cc4c(nc3sc2c2ccccc12)CCC4	19832376	QGDYWWHDSZDGBA-UHFFFAOYSA-N	291.379	4.069	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(F)cc3)oc12	73642582	UQVURHFHTQZUOM-UHFFFAOYSA-N	286.262	4.105	5	40	CIBB	
NNc1cc2c3ccccc3ccc2c2ccccc12	90613151	UYWHHPOHPVKZSO-UHFFFAOYSA-N	258.324	4.432	5	40	CIBB	
Cc1ccc(SC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	4652778	CQNCHMCNNGOQAE-UHFFFAOYSA-N	288.328	4.227	5	40	CIBB	
O=[N+]([O-])c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1	59526987	OPCMJVJFRUTSOQ-UHFFFAOYSA-N	299.204	4.286	5	40	CIBB	
CCn1c2ccccc2c2cc(/C=C(\C)[N+](=O)[O-])ccc21	3850485	LLKQCXDYMAONIQ-ZRDIBKRKSA-N	280.327	4.452	5	40	CIBB	
O=[N+]([O-])c1cccc2nc(/C=C/c3ccc(O)cc3)ccc12	5156047	YKESGQGETLDVDQ-QPJJXVBHSA-N	292.294	4.019	5	40	CIBB	
CCOC(=O)c1cc2c(ccc3c4ccccc4oc23)[nH]1	4026568	UGBQQIVZKLWDNI-UHFFFAOYSA-N	279.295	4.244	5	40	CIBB	biogenic
Cc1cc(=O)c2c(ccc3cc4ccccc4cc32)[nH]1	5503881	MHFKVBMHKZHJBA-UHFFFAOYSA-N	259.308	4.143	5	40	CIBB	
C[N@+]1(Cc2ccccc2Cl)CCc2sccc2C1	247638633	FSKOZAUZJCLQHZ-QGZVFWFLSA-N	278.828	4.104	5	40	CIBB	
CC[C@H]([C@@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	1603208	WXJBKFJHCBQRSV-DLBZAZTESA-N	297.354	4.099	5	40	CIBB	
CC(C)(C)[C@@H](Nc1ccc([N+](=O)[O-])cn1)c1cccs1	95964647	CWLADCGKKUDKOF-ZDUSSCGKSA-N	291.376	4.251	5	40	CIBB	
CCc1cccc(C)c1NC(=O)c1cccc(C)c1[N+](=O)[O-]	6419346	GXOQXWQWYHKLQF-UHFFFAOYSA-N	298.342	4.026	5	40	CIBB	
O=[N+]([O-])c1ccccc1N1CCC(Cc2ccccc2)CC1	6250478	QMXGFFBMALEHGS-UHFFFAOYSA-N	296.370	4.054	5	40	CIBB	
O=[N+]([O-])c1ccc2sc(/C=C/c3cccc(O)c3)nc2c1	6647668	PKQLNCAHTJPMTK-QPJJXVBHSA-N	298.323	4.081	5	40	CIBB	
CC(C)N(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	40009437	WCVOQJKMVSEHLR-UHFFFAOYSA-N	270.332	4.010	5	40	CIBB	
Cc1cccc(C(C)C)c1NC(=O)c1cccc([N+](=O)[O-])c1	562973	GCLBPHIFQFAHJG-UHFFFAOYSA-N	298.342	4.279	5	40	CIBB	
O=C(c1cnc2ccc3ccccc3c2c1)c1ccccc1O	3338838	OJIWOFWZUNAKIM-UHFFFAOYSA-N	299.329	4.325	5	40	CIBB	
CCCCOC(=O)c1ccccc1-c1ccccc1[N+](=O)[O-]	8433936	RXODCTJIOONCQY-UHFFFAOYSA-N	299.326	4.219	5	40	CIBB	
O=[N+]([O-])c1ccc2oc(C34CC5CC(CC(C5)C3)C4)nc2c1	226302232	XCQAXQKGHZWMLO-UHFFFAOYSA-N	298.342	4.204	5	40	CIBB	
O=C(O)CCc1c2ccccc2cc2ccccc12	404529	BDGMYCZUEIGHJH-UHFFFAOYSA-N	250.297	4.010	5	40	CIBB	in-vitro
O=C(Oc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2s1	7401591	WWLDIPVJBJONGL-UHFFFAOYSA-N	299.307	4.029	5	40	CIBB	
CN(C)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1	1676204	HAXFWBLKTHKLAL-UHFFFAOYSA-N	297.785	4.391	5	40	CIBB	
CC(C)(C)c1ccc(Oc2ncccc2[N+](=O)[O-])cc1	132654	MJZIDMSWDQRTCV-UHFFFAOYSA-N	272.304	4.080	5	40	CIBB	
CC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1	2621248	CSBBCZLCJBLXAO-UHFFFAOYSA-N	287.340	4.257	5	40	CIBB	
Cc1cc(Oc2ccc(C(F)(F)F)cc2)ncc1[N+](=O)[O-]	74725863	IGJTZMCGRHDOLD-UHFFFAOYSA-N	298.220	4.109	5	40	CIBB	
O=[N+]([O-])c1cccc(NCc2cccc3ccccc23)c1	8141544	LJGUALXJZGQQRF-UHFFFAOYSA-N	278.311	4.360	5	40	CIBB	
C[C@@H]1CCc2cccc3c2N1c1ccc([N+](=O)[O-])cc1O3	12417867	PSAAZJBEIWJCHU-SNVBAGLBSA-N	282.299	4.173	5	40	CIBB	
Cc1cc(C)cc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1	73642117	RMKUOZXRHLVUBS-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
Cc1ccc2nc3c(ccc4nc5ccccc5nc43)nc2c1	76495189	GLTASUVWLKVEKC-UHFFFAOYSA-N	296.333	4.188	5	40	CIBB	
O=[N+]([O-])c1cccc2ccc(/C=C/c3ccsc3)nc12	6431908	IXEUCRAHYITYJQ-GQCTYLIASA-N	282.324	4.375	5	40	CIBB	
COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1	37866067	BKRMCDAOAQWNTG-UHFFFAOYSA-N	276.339	4.495	5	40	CIBB	biogenic,in-vivo
CCC1=C(C)C(=S)S[N@@+]1(C)C1CCCCC1	254483346	FZKSXZSJUSHKNL-AWEZNQCLSA-N	256.460	4.439	5	40	CIBB	
Cc1c[n+]2c3ccccc3c3ccccc3c2s1	1653680	IJTRTAMFHKXTPC-UHFFFAOYSA-N	250.346	4.102	5	40	CIBB	
Cc1cc(C)c(C)c(OCc2ccc([N+](=O)[O-])cc2)c1	3156051	LXSJBABIWXHPNA-UHFFFAOYSA-N	271.316	4.099	5	40	CIBB	
Nc1ccc(-c2nc3ccc(N)cc3c3ccccc23)cc1	255189643	RFVFRQMKGKIDDN-UHFFFAOYSA-N	285.350	4.219	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2ccccc2)c(C(F)(F)F)c1	1695344	VISZAKUAHVQLIE-UHFFFAOYSA-N	283.205	4.406	5	40	CIBB	
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F	2540141	KHICYKUYUSBTQU-UHFFFAOYSA-N	293.550	4.286	5	40	CIBB	
CC[N+]1(CCCCC[N+]2(CC)CCCCC2)CCCCC1	95681308	RACIGCNMXJAREG-UHFFFAOYSA-N	296.543	4.198	5	40	CIBB	
Cc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1Cl	2164908	MNBIAOIXTNGEQR-UHFFFAOYSA-N	263.680	4.349	5	40	CIBB	
O=[N+]([O-])c1cccc(Nc2nc3cc(Cl)ccc3o2)c1	12540703	LCWAQOKUHORSBB-UHFFFAOYSA-N	289.678	4.133	5	40	CIBB	
Cc1noc(/C=C/c2ccc(-c3ccccc3)o2)c1[N+](=O)[O-]	248013579	JLCDSLJAXRNTSO-CSKARUKUSA-N	296.282	4.322	5	40	CIBB	
Cc1cc(C(=O)Nc2ccccc2C(C)C)ccc1[N+](=O)[O-]	311862	YLGHGVKSNQPCAV-UHFFFAOYSA-N	298.342	4.279	5	40	CIBB	
O=[N+]([O-])c1ccc(C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1	101179038	GXSQWQHHGHQGKA-RBAVJSINSA-N	291.778	4.424	5	40	CIBB	
CC(C)c1cc(=O)c2cc3[nH]c4ccccc4c3cc2[nH]1	8652607	LSCGHEOCRUZIMM-UHFFFAOYSA-N	276.339	4.286	5	40	CIBB	
O=[N+]([O-])c1cccc(SC(Cl)(Cl)Cl)c1	1602200	NXEPDBIXRWVATM-UHFFFAOYSA-N	272.540	4.015	5	40	CIBB	
O=[N+]([O-])c1ccccc1Oc1cccc(C(F)(F)F)c1	1689066	CXEQIZCCTIZZPE-UHFFFAOYSA-N	283.205	4.406	5	40	CIBB	
CCCCC(C)(C)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	254429052	SCDJRFNCPPEKBJ-YQVWRLOYSA-N	282.492	4.381	5	40	CIBB	
Cc1c2sc3ccccc3nc-2c2ccccc2c1=O	5119272	RTPGWOYHPVTPOX-UHFFFAOYSA-N	277.348	4.223	5	40	CIBB	
O=[N+]([O-])c1ccccc1-c1nc2cccc3cccc([nH]1)c32	68675239	VMNNNTBDZWJFCR-UHFFFAOYSA-N	289.294	4.291	5	40	CIBB	
Cc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1C	73640022	JNNUYNYXYZDUQN-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
Cc1ccc([N+](=O)[O-])cc1NCc1c(F)cccc1Cl	24584724	SNSSECOTMPPBGE-UHFFFAOYSA-N	294.713	4.308	5	40	CIBB	
CN(C)c1ccc2nc3c(ccc4ccccc43)[o+]c2c1	12371961	BZAQMGZYZWMMRU-UHFFFAOYSA-N	275.331	4.481	5	40	CIBB	in-vitro
O=[N+]([O-])c1cccc(/C=C\c2ccc3ccccc3n2)c1	17146764	URIXDBULDXTIHZ-NTMALXAHSA-N	276.295	4.313	5	40	CIBB	
Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)cc1	226249746	QUTVGPYBAFARNQ-RMKNXTFCSA-N	280.283	4.215	5	40	CIBB	
O=[N+]([O-])c1cccc(CSC2CCCCC2)c1	5893590	UCAIGBJXZMTWHS-UHFFFAOYSA-N	251.351	4.161	5	40	CIBB	
O=[N+]([O-])c1ccccc1/C=C/c1nc2ccccc2s1	3849570	GJFGKKYTTPFHRK-MDZDMXLPSA-N	282.324	4.375	5	40	CIBB	
CCc1cccc2c(/C=C/c3onc(C)c3[N+](=O)[O-])c[nH]c12	9295473	MAOXXLCTQVHDST-BQYQJAHWSA-N	297.314	4.105	5	40	CIBB	
CC(=O)c1ccc(Nc2ccc(C)cc2C)c([N+](=O)[O-])c1	8056083	NAJMMNHDXWCUEQ-UHFFFAOYSA-N	284.315	4.158	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C/C=C/c2ccccc2)c1	17418988	BGLYLUXCFVPGNA-LUZURFALSA-N	251.285	4.321	5	40	CIBB	
C1=C2C[N+]3(CCCCC3)C[C@@H]2Cc2ccc3ccccc3c21	2358706	AXMQCLNJFLBXFO-SFHVURJKSA-N	290.430	4.410	5	40	CIBB	
O=[N+]([O-])c1cnc(Oc2cc(Cl)cc(Cl)c2)s1	8716890	CLGHNPHIWANVBO-UHFFFAOYSA-N	291.115	4.150	5	40	CIBB	
O=[N+]([O-])c1cc2ccccc2cc1-c1ccc2c(c1)OCO2	169803923	OAMNJDPFLPEELZ-UHFFFAOYSA-N	293.278	4.144	5	40	CIBB	
Cc1csc(-c2cc3c(ccc4ccccc43)oc2=O)n1	187539	PCZUTWHJNZXWPN-UHFFFAOYSA-N	293.347	4.378	5	40	CIBB	
CC(C)n1c2ccccc2c2cc([N+](=O)[O-])ccc21	2054117	KNNXKGZUJSXAJQ-UHFFFAOYSA-N	254.289	4.284	5	40	CIBB	
Cc1c([N+](=O)[O-])c(Cc2ccccc2)nc2ccccc12	8747679	WHTLDMYKTGVTAD-UHFFFAOYSA-N	278.311	4.042	5	40	CIBB	
C[C@H]1CCCc2c1c1ccc3c(O)cccc3c1oc2=O	5836713	VSIBYLUZYNYFPG-JTQLQIEISA-N	280.323	4.092	5	40	CIBB	
O=[N+]([O-])c1cc(Br)ccc1-c1ccccc1	34628220	GTJFRSVWOUWTDJ-UHFFFAOYSA-N	278.105	4.024	5	40	CIBB	
Cc1cc(N[C@H]2c3ccccc3CC[C@@H]2C)ncc1[N+](=O)[O-]	95977489	YAVKOUVKTXSGBB-APPDUMDISA-N	297.358	4.034	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N1CCC(C)CC1	226315319	NIRQNUPWNNZGEM-UHFFFAOYSA-N	282.771	4.047	5	40	CIBB	
O=[N+]([O-])c1ccccc1Nc1cccc2ccccc12	4824252	XCIQRKYIBMVCJK-UHFFFAOYSA-N	264.284	4.492	5	40	CIBB	
O=[N+]([O-])c1ccc(/C=C/c2ccnc3ccccc23)cc1	7366934	XIQMWPFHUZOJIB-VMPITWQZSA-N	276.295	4.313	5	40	CIBB	
COc1ccc2cc(C(C)=O)c3ccccc3c2c1	1577091	BWXOWOBFJCJJJB-UHFFFAOYSA-N	250.297	4.204	5	40	CIBB	
O=[N+]([O-])c1ccccc1CSc1ccc(F)cc1	58080216	KMHLFWFHXBHPMT-UHFFFAOYSA-N	263.293	4.026	5	40	CIBB	
O=C(CCC1CCCC1)Nc1cc([N+](=O)[O-])ccc1Cl	484112	FHRHJPRNLQAWSN-UHFFFAOYSA-N	296.754	4.157	5	40	CIBB	
C[N+]1(Cc2cc3ccccc3c3c2COC3)CCCCC1	1744712	IGGAOPLDQFXEBJ-UHFFFAOYSA-N	282.407	4.001	5	40	CIBB	
CC(=O)Nc1cc(C(C)(C)C)c([N+](=O)[O-])cc1C(C)(C)C	59703876	XZPOTUFYMKQKRG-UHFFFAOYSA-N	292.379	4.148	5	40	CIBB	
Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)ccc2c1	72193669	WMKLUXLOFLXNPT-UHFFFAOYSA-N	264.284	4.118	5	40	CIBB	
Cc1ccc([N+](=O)[O-])c(NC(=O)CCC2CCCC2)c1C	6204074	PVARPSGXQLMFHJ-UHFFFAOYSA-N	290.363	4.121	5	40	CIBB	
O=[N+]([O-])c1cccc(CSc2cccc3cccnc23)c1	3202327	VMUQEZOYHXGOOW-UHFFFAOYSA-N	296.351	4.435	5	40	CIBB	
Cc1ccc([C@@H](C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc1	255287	HIYZMZAJJFZTGD-MRXNPFEDSA-N	294.354	4.193	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2cccc(F)c2)c2ccncc12	3444206	UBIKCGCGHYJMJW-UHFFFAOYSA-N	284.246	4.074	5	40	CIBB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]	569014	SWLLWZLRXRVSBQ-GFCCVEGCSA-N	298.342	4.361	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)ccc1Nc1cccc(F)c1	4933961	BTRHAEXRNXUURB-UHFFFAOYSA-N	266.659	4.131	5	40	CIBB	
Cc1noc(/C=C\c2ccc(C(C)C)cc2)c1[N+](=O)[O-]	408545510	ZJQSYKOAXKXEDN-TWGQIWQCSA-N	272.304	4.185	5	40	CIBB	
C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1	7981056	IVLUVIZKPVKETG-QMMMGPOBSA-N	282.752	4.483	5	40	CIBB	
CC(C)NC(=S)Nc1ccc2cc3ccccc3nc2c1	409189429	LBLBFBJITKNBNA-UHFFFAOYSA-N	295.411	4.083	5	40	CIBB	
O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Cl)c2)c1	566239	BDLXWMNGNNNXBK-BQYQJAHWSA-N	289.718	4.166	5	40	CIBB	
C[C@H]1Cc2ccccc2N1Sc1ccccc1[N+](=O)[O-]	3182474	DZCWAVWLRKBRDG-NSHDSACASA-N	286.356	4.053	5	40	CIBB	
c1ccc2c(c1)oc1cc3c(cc12)ncc1cccn13	5463129	CYMSWDXQAINALU-UHFFFAOYSA-N	258.280	4.387	5	40	CIBB	
Cc1nc2ccccc2c2c(=O)c3ccccc3sc12	5724619	HSEYJWCMFXSRSZ-UHFFFAOYSA-N	277.348	4.271	5	40	CIBB	
O=[N+]([O-])c1cccc2nc(/C=C/c3ccsc3)ccc12	5156082	DSRJMSCZVMXDSW-SNAWJCMRSA-N	282.324	4.375	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C/c2ccnc3ccccc23)c1	357194	RJBVOOOQJOQIDP-CMDGGOBGSA-N	276.295	4.313	5	40	CIBB	
O=C(Nc1ccnc2c1ccc1ccccc12)c1ccccn1	40384318	JCSICIZWFNXOHT-UHFFFAOYSA-N	299.333	4.035	5	40	CIBB	
O=C(Nc1ccnc2c1ccc1ccccc12)c1ccco1	40384303	KQYKMNGKAWRYTF-UHFFFAOYSA-N	288.306	4.233	5	40	CIBB	
Cc1nc2c(ccc3c([N+](=O)[O-])cccc32)c(C)c1C	36750	LZXHAAAQEFCVIP-UHFFFAOYSA-N	266.300	4.221	5	40	CIBB	
O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Cl)c(Cl)cc21	1698860	HPBGBYOUQKGSIS-UHFFFAOYSA-N	294.093	4.113	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C\c2ccnc3ccccc23)c1	4983158	RJBVOOOQJOQIDP-HJWRWDBZSA-N	276.295	4.313	5	40	CIBB	
COc1ccc2ccc3ccccc3c2c1/C=C\C(=O)O	17375699	KSSHFTRJEMEBCE-LUAWRHEFSA-N	278.307	4.099	5	40	CIBB	
Cc1ccccc1C[C@@H](c1ccccc1C)[N+](C)(C)C	6523249	SEJSQZNQGJZGFF-IBGZPJMESA-N	268.424	4.293	5	40	CIBB	
C[C@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])c2cnccc12	12515822	PTTNRFNJBWDBDN-SMDDNHRTSA-N	285.347	4.134	5	40	CIBB	
O=[N+]([O-])c1ccc(SCc2ccccc2F)cc1	6336724	FHTSTALAVZDBFY-UHFFFAOYSA-N	263.293	4.026	5	40	CIBB	
Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])cc1	72206769	XZVXVSZKQZWICE-UHFFFAOYSA-N	292.132	4.333	5	40	CIBB	
Cc1ccc2ccccc2c1[C@@H](O)c1cccc([N+](=O)[O-])c1	226294212	YMHJYEJDQYSAPP-SFHVURJKSA-N	293.322	4.138	5	40	CIBB	
CC(C)O/C(=C(/c1ccccc1)[N+](=O)[O-])c1ccccc1	5381293	YWOZEARWSMQGEQ-MSUUIHNZSA-N	283.327	4.214	5	40	CIBB	
C[C@H]1CCCCN1c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	45958985	ZZQGOTXCSQSZHH-QMMMGPOBSA-N	289.162	4.280	5	40	CIBB	
O=[N+]([O-])/C=C/c1ccccc1OCc1ccccc1Cl	146912602	PTEJVMDQINTGIJ-MDZDMXLPSA-N	289.718	4.166	5	40	CIBB	
c1ccc2nc3c(CNC4CCCCC4)cccc3nc2c1	85390828	QBEJVHVPGYAQKU-UHFFFAOYSA-N	291.398	4.205	5	40	CIBB	
O=[N+]([O-])c1ccccc1/C=C/c1ccnc2ccccc12	265853	JCTWQKKUUAMKTM-MDZDMXLPSA-N	276.295	4.313	5	40	CIBB	
O=[N+]([O-])c1ccc(Nc2cccc(OC3CCCC3)c2)nc1	12527425	LGIYJWDCRNDIJA-UHFFFAOYSA-N	299.330	4.055	5	40	CIBB	
O=c1c2ccccc2c2c(c3ccccc13)[C@@H]1C=C[C@@H]2O1	101043094	JTLUSTPNABEOON-HOTGVXAUSA-N	272.303	4.035	5	40	CIBB	
CC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1[N+](=O)[O-]	96171820	DPZURNUBMKWDJP-UHFFFAOYSA-N	292.379	4.148	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C/C=C\c2ccccc2)c1	17418985	BGLYLUXCFVPGNA-DHPVUTNOSA-N	251.285	4.321	5	40	CIBB	
O=[N+]([O-])c1ccc(N[C@H](c2ccccc2)C2CC2)c(F)c1	47873300	AVNXRRSVRUBVLS-MRXNPFEDSA-N	286.306	4.297	5	40	CIBB	
CCC(=O)c1ccc2c(ccc3ccccc32)c1O	1595042	KJEBJUUHJAAFSK-UHFFFAOYSA-N	250.297	4.291	5	40	CIBB	
O=c1cc(-c2cccnc2)oc2c1ccc1ccccc12	13143019	RURRJHXFMININK-UHFFFAOYSA-N	273.291	4.008	5	40	CIBB	in-vivo
Cc1noc(/C=C\c2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]	408541104	BNEKZEBUBQPLJQ-WAYWQWQTSA-N	298.220	4.080	5	40	CIBB	
Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccc(F)cc1	237841	VKTPDGFOVWPNEV-OAHLLOKOSA-N	298.317	4.024	5	40	CIBB	
CCN(CC)C[C@H](O)c1c2ccccc2cc2ccccc12	1677544	DIAUQQRVHZSKGU-IBGZPJMESA-N	293.410	4.368	5	40	CIBB	
CCCCCCSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	1657320	HUXUNDRTPVNFNO-UHFFFAOYSA-N	284.337	4.175	5	40	CIBB	
O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1	4344383	IRUMWXSHFZXEDQ-UHFFFAOYSA-N	288.302	4.270	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)ccc1Oc1nc2ccccc2o1	48546018	JWFNDFJBPVXEGK-UHFFFAOYSA-N	290.662	4.182	5	40	CIBB	
Cc1cc(C)cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1	73639268	PFHVXJFSNHNZEI-UHFFFAOYSA-N	282.299	4.328	5	40	CIBB	
Cc1ccc(C(C)C)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	45862	DXRMZNXPPSUUQA-UHFFFAOYSA-N	299.326	4.246	5	40	CIBB	
O=C(Nc1ccccc1)c1cccc2nc3ccccc3nc12	4942453	WLFXSZSDBLKUKU-UHFFFAOYSA-N	299.333	4.035	5	40	CIBB	
CCCCc1cccc2nc3cc(OC)ccc3nc12	76495142	MLRHHBFIPGGVCF-UHFFFAOYSA-N	266.344	4.134	5	40	CIBB	
CN(c1c(Cl)cccc1[N+](=O)[O-])C1CCCCC1	216772777	SISVOTUPKWZMAJ-UHFFFAOYSA-N	268.744	4.017	5	40	CIBB	
O=c1c2cc(Cl)ccc2oc2ccc(Cl)cc12	4183097	UDNXCJZLOZSVSS-UHFFFAOYSA-N	265.095	4.253	5	40	CIBB	
Cc1cc2c(sc3c(C)cc([N+](=O)[O-])cc32)c(C)n1	5249837	KDKZHEFEDDUGLK-UHFFFAOYSA-N	272.329	4.283	5	40	CIBB	
CCc1ccc(/C=C/c2nc3ccccc3o2)cc1[N+](=O)[O-]	6790534	YODIYQMZMXPDAD-CSKARUKUSA-N	294.310	4.469	5	40	CIBB	
CCCC[C@H](CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	4598960	UOHWKBGPRNCCIX-JTQLQIEISA-N	298.770	4.403	5	40	CIBB	
O=[N+]([O-])c1ccc(N2CCCCC2)c(-c2ccccc2)c1	142691188	LXUJUCBJIBAFQE-UHFFFAOYSA-N	282.343	4.252	5	40	CIBB	
C[N+](C)(Cc1ccccc1)Cc1cc(Cl)nc(Cl)c1	163062	AGNBQBDOYZWSKF-UHFFFAOYSA-N	296.221	4.165	5	40	CIBB	
Cc1cc([C@H](O)c2cccc3ccccc23)ccc1[N+](=O)[O-]	226294637	FAOWZKGDQGAJEC-SFHVURJKSA-N	293.322	4.138	5	40	CIBB	
Cc1cc(=O)oc2sc3c4ccccc4ccc3c12	32929	ACQIEZDFNDOOCI-UHFFFAOYSA-N	266.321	4.469	5	40	CIBB	
CCc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1	73639262	DYVMUKWFTLVLHZ-UHFFFAOYSA-N	282.299	4.274	5	40	CIBB	
CCOc1cccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1	216730921	KJWQHHJHUCTXJQ-UHFFFAOYSA-N	298.298	4.110	5	40	CIBB	
O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12	39309	QEXQTLSRHJGDRC-UHFFFAOYSA-N	288.302	4.319	5	40	CIBB	aggregator,biogenic
Nc1oc2cc3ccccc3cc2c(=O)c1-c1ccccc1	5031648	YRNVSVZKDXKARX-UHFFFAOYSA-N	287.318	4.195	5	40	CIBB	
Cc1nc(Cc2ccc([N+](=O)[O-])cc2)cc2ccccc12	13228295	JZYOTDRBNPQKEE-UHFFFAOYSA-N	278.311	4.042	5	40	CIBB	
CC(=O)c1oc2cc([N+](=O)[O-])c3ccccc3c2c1C	1589241	QHVHZINLAKUWPZ-UHFFFAOYSA-N	269.256	4.005	5	40	CIBB	
CCOC(=O)c1c2c3ccccc3[nH]c2n2c(C)csc12	48229597	USEKKZISMIRWOK-UHFFFAOYSA-N	298.367	4.120	5	40	CIBB	
CC[N+](CC)(CC)CCO[C@@H]1Cc2cccc3cccc1c23	5469443	XHUAMMWOJVLFAA-LJQANCHMSA-N	298.450	4.330	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2nc3ccccc3o2)c(Cl)c1	40153359	KYDJYXQPPFBHTR-UHFFFAOYSA-N	290.662	4.182	5	40	CIBB	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1	3159243	RPHHOZAROZKTSI-UHFFFAOYSA-N	279.679	4.049	5	40	CIBB	
Cc1ccc(Nc2ccc([N+](=O)[O-])c3cnccc23)cc1	12516970	TWZXXVJOTBRCBI-UHFFFAOYSA-N	279.299	4.195	5	40	CIBB	
CC1=Nc2ccccc2N=C(c2ccccc2[N+](=O)[O-])C1	16607998	KFFWNJIBJBBEOB-UHFFFAOYSA-N	279.299	4.212	5	40	CIBB	
Cc1ccc([C@H](Nc2ccccc2[N+](=O)[O-])C2CC2)cc1	25500024	XOJIKVQLERGBRV-KRWDZBQOSA-N	282.343	4.466	5	40	CIBB	
CCCC(=O)Nc1ccnc2c1ccc1ccccc12	40384254	FFBBPAVLYSJMLX-UHFFFAOYSA-N	264.328	4.127	5	40	CIBB	
O=c1c2ccccc2oc2c(Cl)cc(Cl)cc12	4768967	UVZVCHGDWVFHQF-UHFFFAOYSA-N	265.095	4.253	5	40	CIBB	
O=[N+]([O-])c1cccnc1Oc1cc(Cl)cc(Cl)c1	7186902	XPUZCSJPDJGOBU-UHFFFAOYSA-N	285.086	4.089	5	40	CIBB	
Cc1cccnc1/C=C\c1cc([N+](=O)[O-])ccc1Cl	4824303	VLJMKGTVCQWPAY-DAXSKMNVSA-N	274.707	4.122	5	40	CIBB	
N#C[C@H]1Cc2c(cccc2[N+](=O)[O-])-c2cc(Cl)ccc21	133225	FXJXVURDQWSONC-SECBINFHSA-N	284.702	4.078	5	40	CIBB	
COc1ccc(C)cc1Sc1ccc([N+](=O)[O-])cc1C	1628071	SLVJXOZSSUGDLP-UHFFFAOYSA-N	289.356	4.371	5	40	CIBB	
CC[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	1603209	WXJBKFJHCBQRSV-SJORKVTESA-N	297.354	4.099	5	40	CIBB	
Cc1cc2c(Cl)ccnc2c2nccc(Cl)c12	95830642	NOAAEEUNKLEBBN-UHFFFAOYSA-N	263.127	4.398	5	40	CIBB	
CC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1	45885833	WCIXSTZJCNMLNB-UHFFFAOYSA-N	289.162	4.138	5	40	CIBB	
O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1	3202306	WRHRPRGUICELEZ-UHFFFAOYSA-N	286.312	4.028	5	40	CIBB	
O=[N+]([O-])c1ccc2ccc3c(O)ccc4ccc1c2c43	6094292	MAVZUIFIVMZYMX-UHFFFAOYSA-N	263.252	4.198	5	40	CIBB	in-vitro
O=[N+]([O-])c1ccccc1Nc1nc2ccc(Cl)cc2o1	12546067	SURIRTNHMHFTOX-UHFFFAOYSA-N	289.678	4.133	5	40	CIBB	
O=[N+]([O-])c1c(Cl)nc2c(Cl)cccc2c1Cl	95098219	ARVAVOKXDRIUMF-UHFFFAOYSA-N	277.494	4.103	5	40	CIBB	
CCCN(CCC)[C@H](C)c1cccc([N+](=O)[O-])c1C	90448149	KMVJWKIYSGRGKD-CYBMUJFWSA-N	264.369	4.086	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(/C=C/c3ccsc3)sc2c1	6510389	ABFVSHYDEASNPR-DAFODLJHSA-N	288.353	4.436	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@@H](C)C[C@H](C)C1	226315620	JTYIWCRRRNIBEA-QWRGUYRKSA-N	296.798	4.293	5	40	CIBB	
O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Cl)cc(Cl)c21	1724350	IEZYLVLKJHJFTE-UHFFFAOYSA-N	294.093	4.113	5	40	CIBB	
Cc1c2ccccc2cc2cc[n+]3cccc(C)c3c12	1609529	TVAIMTBWXCKQQI-UHFFFAOYSA-N	258.344	4.349	5	40	CIBB	
Cc1cc(N[C@@H]2c3ccccc3CC[C@@H]2C)ncc1[N+](=O)[O-]	95977488	YAVKOUVKTXSGBB-GTNSWQLSSA-N	297.358	4.034	5	40	CIBB	
O=[N+]([O-])c1cccnc1Oc1ccc(-c2ccccc2)cc1	7185849	SJPNQLDPTBHJOK-UHFFFAOYSA-N	292.294	4.449	5	40	CIBB	
O=c1c2ccccc2n2c3ccccc3c3cccc1c32	5590210	ADKNEEZYAPNTPM-UHFFFAOYSA-N	269.303	4.197	5	40	CIBB	
CCOC(=O)c1cc(Cl)nc2ccc3ccccc3c12	1740477	HGCGXRJYFVJVDU-UHFFFAOYSA-N	285.730	4.218	5	40	CIBB	
CCOC(=O)c1cc2ccccc2c2ccccc12	1757534	ARHQZWZBFKDLTQ-UHFFFAOYSA-N	250.297	4.170	5	40	CIBB	
Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c(Cl)c1	226247027	AVRONGQSYHAXLZ-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
Cc1cc(C)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(C)c1	6302691	BDEWRLQWCQVWIU-UHFFFAOYSA-N	298.342	4.081	5	40	CIBB	
Cc1noc(C)c1CSc1ccc([N+](=O)[O-])cc1Cl	23709262	CUMRKNZXHLARJJ-UHFFFAOYSA-N	298.751	4.145	5	40	CIBB	
Cc1cccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1	73639255	XWXWUUONEKRTML-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
Cc1sc(N)c2c(=O)oc3c4ccccc4ccc3c12	480662	QRANQFHWBDQRPD-UHFFFAOYSA-N	281.336	4.052	5	40	CIBB	
CS/C(=C\[N+](=O)[O-])Nc1cccc2c1[C@H](C)CC2(C)C	8575133	LMVJJGSHPBUEIV-PEHNMLCRSA-N	292.404	4.322	5	40	CIBB	
Cc1n[nH]c(Nc2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-]	8700708	OBORVUASHFOTFL-UHFFFAOYSA-N	294.314	4.037	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2csc(NC3CCCC3)n2)cc1	7843308	CUBJDUSFQPFKBH-UHFFFAOYSA-N	289.360	4.073	5	40	CIBB	
Cc1ccc(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)o1	497816	CRULXNWJVABHCK-UHFFFAOYSA-N	283.283	4.347	5	40	CIBB	
Cc1cc([C@H](O)c2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]	226293121	RRHGJBWMMWOISU-QGZVFWFLSA-N	285.343	4.108	5	40	CIBB	
C[n+]1c(-c2ccccc2)c2ccccc2c2ccccc21	1672362	ZTUYGWNSRFAZIN-UHFFFAOYSA-N	270.355	4.485	5	40	CIBB	
O=C(Nc1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-]	1672428	ORAJHZFYEBEAGC-UHFFFAOYSA-N	292.294	4.000	5	40	CIBB	
CC1=N/C(=C/c2c3ccccc3cc3ccccc23)C(=O)O1	5396850	ANLSLCYCAINTSA-WOJGMQOQSA-N	287.318	4.309	5	40	CIBB	
O=[N+]([O-])c1ccc(SCc2ccco2)c2cccnc12	2503668	LSXKCFHWDFNYMH-UHFFFAOYSA-N	286.312	4.028	5	40	CIBB	
C[C@H](Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1	4558204	DFVLXAXLUYTDNQ-JTQLQIEISA-N	276.723	4.421	5	40	CIBB	
Cc1c(C(F)(F)F)cc([N+](=O)[O-])c(Cl)c1Cl	16158235	CDAGFTHJEWDKIZ-UHFFFAOYSA-N	274.025	4.229	5	40	CIBB	
O=c1c2ccccc2sc2cc(C(F)(F)F)ccc12	39566247	XUNWPEFUMZVWGL-UHFFFAOYSA-N	280.270	4.434	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Nc1ccccn1	4280668	NDSPRNPVEHCWBP-UHFFFAOYSA-N	284.102	4.040	5	40	CIBB	
CC(=O)Nc1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1	5383133	IUNWJXFXLRIYIH-UHFFFAOYSA-N	292.379	4.148	5	40	CIBB	
O=[N+]([O-])c1ccccc1CSc1cc2ccccc2[nH]1	480272	IWSLFDVDBBSWMO-UHFFFAOYSA-N	284.340	4.368	5	40	CIBB	
O=c1c(Cl)c2oc3ccccc3nc-2c2ccccc12	4037676	AGYLQHFTGWKECH-UHFFFAOYSA-N	281.698	4.099	5	40	CIBB	biogenic
COC(OC)c1c2ccccc2cc2ccccc12	1712187	DQFQCFJROVPBTA-UHFFFAOYSA-N	252.313	4.284	5	40	CIBB	
O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccccc1	4428146	XQYXDHAVRKKOHV-UHFFFAOYSA-N	299.333	4.035	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2cccc3ccccc23)c([N+](=O)[O-])c1	1686641	ZZWACSDTEINUKT-UHFFFAOYSA-N	294.266	4.323	5	40	CIBB	
O=[N+]([O-])c1ccc(SCc2cccc(F)c2F)cc1	65584885	AOGFGNZSJIOMHN-UHFFFAOYSA-N	281.283	4.165	5	40	CIBB	
COc1ccc2ccc3ccccc3c2c1/C=C/C(=O)O	1569667	KSSHFTRJEMEBCE-PKNBQFBNSA-N	278.307	4.099	5	40	CIBB	
CC[N+](CC)(CC)CCOCc1cccc2ccccc12	1667301	OUVYJHALJJJXJU-UHFFFAOYSA-N	286.439	4.233	5	40	CIBB	
CCC(CC)Nc1c(C)cc(C)c(C)c1[N+](=O)[O-]	21986328	FYTJDEUQNRVLHA-UHFFFAOYSA-N	250.342	4.121	5	40	CIBB	
O=[N+]([O-])c1cccc2nc(/C=C/c3cccc(F)c3)ccc12	6224942	XSGNCIDNZOTHMQ-BQYQJAHWSA-N	294.285	4.453	5	40	CIBB	
Cc1ccc([C@@H](O)c2cccc3ccccc23)cc1[N+](=O)[O-]	226294297	DMDLOOTXVZXIHT-GOSISDBHSA-N	293.322	4.138	5	40	CIBB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](Oc1ccc([N+](=O)[O-])cc1F)C2	978241	DTGHXTNAXBMRAA-DRZCJDIDSA-N	293.338	4.328	5	40	CIBB	
Cc1cc([N+](=O)[O-])c(C(F)(F)F)c(Cl)c1Cl	16158232	OYSBIXQLDVJQSM-UHFFFAOYSA-N	274.025	4.229	5	40	CIBB	
C[C@@H](O)CNCc1c2ccccc2c(Cl)c2ccccc12	36393097	KDTYIGYZNBDDES-GFCCVEGCSA-N	299.801	4.117	5	40	CIBB	
Cc1ccc([C@H](O)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]	226291958	HEHFJCMWYCYCRA-QGZVFWFLSA-N	285.343	4.108	5	40	CIBB	
Cc1ccc(C)c2nc3c(cc12)c(=O)oc1ccccc13	382991	NEMZPVZPLKCOIR-UHFFFAOYSA-N	275.307	4.111	5	40	CIBB	
Cc1cc(C(=O)c2cccc3ccccc23)ccc1[N+](=O)[O-]	226294674	CDGBSNCZPJDVCO-UHFFFAOYSA-N	291.306	4.287	5	40	CIBB	
Cc1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1	4001981	YVKAIAAYLJGHGT-UHFFFAOYSA-N	276.723	4.169	5	40	CIBB	
O=[N+]([O-])c1cccnc1Oc1ccc(Cl)cc1Cl	132641	RBDZTSGZRDNTHV-UHFFFAOYSA-N	285.086	4.089	5	40	CIBB	in-vitro
Cc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	175818	VNMJQBLLODGGKP-UHFFFAOYSA-N	293.347	4.378	5	40	CIBB	
Cc1coc2cc3oc(=O)c4ccccc4c3c(C)c12	4540364	BJRDDXGUURGBNG-UHFFFAOYSA-N	264.280	4.309	5	40	CIBB	biogenic
CCOc1ccc2oc3c4ccccc4c(=O)oc3c2c1	19941813	KMPNUPZKTPHFNR-UHFFFAOYSA-N	280.279	4.091	5	40	CIBB	
O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1	3874097	UDHNPQBBLGONPJ-UHFFFAOYSA-N	282.221	4.357	5	40	CIBB	
CC(=O)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1C(C)(C)C	4127988	BQIMFKCRXSIIQD-UHFFFAOYSA-N	292.379	4.148	5	40	CIBB	
c1ccc2c(c1)[nH]c1c3cccnc3c3c(c21)CCC3	5162804	JSXZMKNQTHRIJD-UHFFFAOYSA-N	258.324	4.358	5	40	CIBB	in-vitro
CC1(C)C(c2ccccc2)=N[N+](C)(C)[C@@H]1c1ccccc1	5304930	KCXITBMYLSCPFR-GOSISDBHSA-N	279.407	4.248	5	40	CIBB	
O=[N+]([O-])c1ccc(N2CCC[C@@H]2c2cccs2)c(F)c1	32923306	IVCCHTHHFFEJTC-CYBMUJFWSA-N	292.335	4.137	5	40	CIBB	
O=[N+]([O-])c1cc(O)c2ccc3cccc4ccc1c2c34	6094592	BOQCPFGCIYLAGN-UHFFFAOYSA-N	263.252	4.198	5	40	CIBB	in-vitro
O=[N+]([O-])c1ccc2oc(-c3ccccc3Cl)nc2c1	6222524	ZSJJSEFLMQSFMR-UHFFFAOYSA-N	274.663	4.056	5	40	CIBB	
Cc1onc(/C=C/c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]	8394059	WFAZFPFWSYTCJK-HWKANZROSA-N	299.113	4.368	5	40	CIBB	
O=[N+]([O-])c1ccc(N[C@H]2CCCc3ccccc32)cc1	5637623	DQIIKIBGTUBMGF-INIZCTEOSA-N	268.316	4.084	5	40	CIBB	
Cc1ccc([C@@H](Nc2ccccc2[N+](=O)[O-])C2CC2)cc1	25500020	XOJIKVQLERGBRV-QGZVFWFLSA-N	282.343	4.466	5	40	CIBB	
O=[N+]([O-])c1cccnc1Sc1ccc2ccccc2c1	8053275	PNPBYJZVXMRHQZ-UHFFFAOYSA-N	282.324	4.294	5	40	CIBB	
CCCCC(=O)c1cc(Cl)c([N+](=O)[O-])cc1Cl	45891430	WQVNQBOBZMTZPT-UHFFFAOYSA-N	276.119	4.275	5	40	CIBB	
O=[N+]([O-])c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1	120514	MULVMRGSRYVHBV-UHFFFAOYSA-N	297.232	4.193	5	40	CIBB	
CC[C@@H](C)c1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1	505065	ROXDESLKSZMACV-GFCCVEGCSA-N	299.326	4.328	5	40	CIBB	
Cc1cc([C@@H](O)c2cccc3ccccc23)ccc1[N+](=O)[O-]	226294631	FAOWZKGDQGAJEC-GOSISDBHSA-N	293.322	4.138	5	40	CIBB	
O=[N+]([O-])C1=Cc2ccccc2O[C@H]1c1ccc(Cl)cc1	33975	NFORPLRIQSAXLB-HNNXBMFYSA-N	287.702	4.091	5	40	CIBB	
CCc1ccc(C(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1	45888567	JXEHWIAVCZSODB-UHFFFAOYSA-N	298.342	4.026	5	40	CIBB	
CC[N+](CC)(CC)CCCC[PH](CC)(CC)CC	150384294	GQZISSIYKBNDGS-UHFFFAOYSA-N	276.469	4.453	5	40	CIBB	
O=[N+]([O-])c1ccccc1-c1cn2ccc3ccccc3c2n1	4632198	IWBSYACGILSTHJ-UHFFFAOYSA-N	289.294	4.063	5	40	CIBB	
Cc1ccc(C)c(-c2nc3cc([N+](=O)[O-])ccc3o2)c1	73642154	QMHBBXABUHFZAH-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
CC(C)[C@@H](N[C@@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1	95422720	KXNOOOMNYPMEEU-SUMWQHHRSA-N	299.374	4.038	5	40	CIBB	
O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12	39305	AUDZFDILQOXUBT-UHFFFAOYSA-N	288.302	4.319	5	40	CIBB	biogenic
CC(C)[C@@H](N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1	95422722	KXNOOOMNYPMEEU-CXAGYDPISA-N	299.374	4.038	5	40	CIBB	
O=C(Nc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1	225717	YUFJORRKQYQIFK-UHFFFAOYSA-N	292.294	4.000	5	40	CIBB	
O=[N+]([O-])c1ccc(/C=C\C=C\c2ccccc2)cc1	6060169	WDTUTMRHOVLEAN-HXGSSHHBSA-N	251.285	4.321	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(Cl)c(-c3ccccc3)cc2c1	2577921	IYWUONBRVZZYML-UHFFFAOYSA-N	284.702	4.463	5	40	CIBB	
CC(=O)c1ccc(Nc2cc(C)cc(C)c2)c([N+](=O)[O-])c1	8148787	QYFVCZANEMKJEL-UHFFFAOYSA-N	284.315	4.158	5	40	CIBB	
O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1c1ccc(Cl)cc1	33974	NFORPLRIQSAXLB-OAHLLOKOSA-N	287.702	4.091	5	40	CIBB	
CCCn1c2ccc(C)cc2c2nc3ccccc3nc21	205532	OQRONFLSLXOYEE-UHFFFAOYSA-N	275.355	4.456	5	40	CIBB	
Cc1oc2cc3o/c(=N/O)c4ccccc4c3cc2c1C	8765160	JVOCOKMOLIASHK-ISLYRVAYSA-N	279.295	4.239	5	40	CIBB	biogenic
Cc1c(Cl)cccc1-c1nc2cc([N+](=O)[O-])ccc2o1	226248278	KDRQWPBAKQYTEB-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
Cc1cc(C)c2c(n1)sc1c3ccccc3c(N)nc12	19118915	KYZKBFVWCCDXLF-UHFFFAOYSA-N	279.368	4.197	5	40	CIBB	
O=[N+]([O-])c1ccc2c(c1)-c1ccc([N+](=O)[O-])c3cccc-2c13	1668528	FGDKXSJXYFAHHH-UHFFFAOYSA-N	292.250	4.304	5	40	CIBB	in-vitro
CC(C)CC[n+]1cccc2c3ccccc3ccc21	3158070	HPNDJACMFNQJOZ-UHFFFAOYSA-N	250.365	4.327	5	40	CIBB	
C[C@@H]1Cc2ccccc2N1Sc1ccc([N+](=O)[O-])cc1	5259094	SUVPYTDLXDOSFZ-LLVKDONJSA-N	286.356	4.053	5	40	CIBB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Oc1ccc([N+](=O)[O-])cc1F)C2	4452503	DTGHXTNAXBMRAA-HQQWDMGQSA-N	293.338	4.328	5	40	CIBB	
CC(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1	57351246	ASCWWWFQFOBWNB-UHFFFAOYSA-N	281.315	4.262	5	40	CIBB	
CC[C@H](C)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1	569056	ABYHLBOPTDQFJV-LBPRGKRZSA-N	298.342	4.361	5	40	CIBB	
CC(=O)c1ccc(CCCCc2ccc([N+](=O)[O-])cc2)cc1	1556065	UTUVTBVYHDUKJR-UHFFFAOYSA-N	297.354	4.363	5	40	CIBB	
O=C(c1cc2ccccc2c2ccccc12)C(F)F	575242778	IKUUTOLXVKREKX-UHFFFAOYSA-N	256.251	4.441	5	40	CIBB	
C[C@@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])c2cnccc12	12515820	PTTNRFNJBWDBDN-BXUZGUMPSA-N	285.347	4.134	5	40	CIBB	
Cc1noc(/C=C\c2c(Cl)cccc2Cl)c1[N+](=O)[O-]	35352476	MIYOCDWOTNTJSP-WAYWQWQTSA-N	299.113	4.368	5	40	CIBB	
Cc1ccc2cc3c(cc2c1)C[N+]1(CCCCC1)C3	2331896	YSQKDQSOCPJLDU-UHFFFAOYSA-N	252.381	4.163	5	40	CIBB	
Nc1ccc2c(ccc3c4ccc(N)cc4ccc23)c1	38303143	KBKDLNWEWQZIEW-UHFFFAOYSA-N	258.324	4.311	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2ccccc2)c(Br)c1	146391679	VKKVLHQEOJJXHG-UHFFFAOYSA-N	294.104	4.150	5	40	CIBB	
CCc1cc([N+](=O)[O-])ccc1N(CC)c1ccccc1	226316172	RULLCFJLDVNPJX-UHFFFAOYSA-N	270.332	4.315	5	40	CIBB	
O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(F)cc3)nc12	5155760	RNFYCJZPOXKMAB-UXBLZVDNSA-N	294.285	4.453	5	40	CIBB	
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)[C@H](C)C2(C)C	1747495	UDZRTIJBYYLJRO-SECBINFHSA-N	292.335	4.016	5	40	CIBB	
O[C@@H](c1cc2ccccc2c2ccccc12)[C@H]1CCCCN1	1706366	QEGWQFNXIPIXKJ-UXHICEINSA-N	291.394	4.169	5	40	CIBB	
O=[N+]([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	4498991	RKPVUWXTDZWIEM-UHFFFAOYSA-N	296.370	4.054	5	40	CIBB	
Nc1nnc(-c2ccc3ccc4cccc5ccc2c3c45)o1	216825349	MQOWQKZWHPRAST-UHFFFAOYSA-N	285.306	4.216	5	40	CIBB	
CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC[C@@H]2C	2041947	KXMYSYVKOXDAII-VIFPVBQESA-N	292.335	4.240	5	40	CIBB	
Cc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1	5553785	SUAVQNKCVPAKGY-UHFFFAOYSA-N	262.696	4.300	5	40	CIBB	
C[C@H]1CCc2cccc3c2N1c1ccc([N+](=O)[O-])cc1O3	12417869	PSAAZJBEIWJCHU-JTQLQIEISA-N	282.299	4.173	5	40	CIBB	
Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1Cl	73642119	HZFAGSJNJXGBST-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
Cc1ccc([C@@H](O)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]	226291951	HEHFJCMWYCYCRA-KRWDZBQOSA-N	285.343	4.108	5	40	CIBB	
Cc1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12	12549632	KHCYNZSVNWAXRR-UHFFFAOYSA-N	264.284	4.118	5	40	CIBB	
Cc1ccc([C@@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1	18185084	IKLNRFOZCNGPHJ-CYBMUJFWSA-N	299.326	4.130	5	40	CIBB	
O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)o2)c1	26442176	PLZDSXXHQVABBO-UHFFFAOYSA-N	298.323	4.375	5	40	CIBB	
Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1Cl	8080478	MABPISUKBWLZDE-UHFFFAOYSA-N	263.680	4.349	5	40	CIBB	
C[C@@H]1CCCCN1c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	45958983	ZZQGOTXCSQSZHH-MRVPVSSYSA-N	289.162	4.280	5	40	CIBB	
Cc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1[N+](=O)[O-]	31723331	DHSKQZOTQWDACW-UHFFFAOYSA-N	265.353	4.204	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N1CCCC[C@H]1C	226315343	GSMQVUDZBLEYML-SNVBAGLBSA-N	282.771	4.189	5	40	CIBB	
O=[N+]([O-])c1cccc2ccc(/C=C/c3cccs3)nc12	6786518	DEJVKQROELPKMJ-CMDGGOBGSA-N	282.324	4.375	5	40	CIBB	
COc1ccc(Cl)cc1Sc1ccccc1[N+](=O)[O-]	383284	RHZLODPCROZXKO-UHFFFAOYSA-N	295.747	4.408	5	40	CIBB	
O=[N+]([O-])c1cccnc1Nc1cc(Cl)cc(Cl)c1	5636622	LUNCJEXYBPJPSE-UHFFFAOYSA-N	284.102	4.040	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)c(Cl)cc1OC(F)(F)Cl	95215507	VQNSMTHNOVJDIU-UHFFFAOYSA-N	292.452	4.070	5	40	CIBB	
O=[N+]([O-])c1cc(/C=C/c2ccc3ccccc3n2)cs1	48578826	KPJKWCYOOYVGMS-FNORWQNLSA-N	282.324	4.375	5	40	CIBB	
CC[N+](C)(CC)CCN(Cc1ccccc1)c1ccccc1	5333397	CMZZGLBWWUQULE-UHFFFAOYSA-N	297.466	4.180	5	40	CIBB	
O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12	39307	ZKMLQDNHMSFULN-UHFFFAOYSA-N	288.302	4.319	5	40	CIBB	biogenic
Cc1cc(=O)oc2c1sc1ccc3ccccc3c12	983668	PHAYHMACKSAFTR-UHFFFAOYSA-N	266.321	4.469	5	40	CIBB	
C[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])c2cnccc12	12515816	PTTNRFNJBWDBDN-RISCZKNCSA-N	285.347	4.134	5	40	CIBB	
CCCCOc1ccc2c(c1)oc(=O)c1ccccc12	2054420	MVYYPWIVUKADCY-UHFFFAOYSA-N	268.312	4.125	5	40	CIBB	biogenic
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Oc1ccc([N+](=O)[O-])cc1F)C2	103115048	DTGHXTNAXBMRAA-FSBGKCOPSA-N	293.338	4.328	5	40	CIBB	
CCOc1c(NC(C)=O)c2ccccc2c2ccccc12	1594861	FSUNYSDULAAHSV-UHFFFAOYSA-N	279.339	4.350	5	40	CIBB	
CCCc1ccc2nc3c(OCC)cccc3nc2c1	76495121	HFAVNUFNCSDFJK-UHFFFAOYSA-N	266.344	4.134	5	40	CIBB	
CC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1	22136457	OYASVEXDLKFYPL-ZDUSSCGKSA-N	291.738	4.206	5	40	CIBB	
Cc1ccc2cc3c(=O)oc4ccccc4c3nc2c1C	382989	HDGDYGGJZKRTDD-UHFFFAOYSA-N	275.307	4.111	5	40	CIBB	
CSc1cc(/C=C/c2ccccc2)ccc1[N+](=O)[O-]	1723765	HEXLNVDKIYMFFY-BQYQJAHWSA-N	271.341	4.487	5	40	CIBB	
COc1cc([N+](=O)[O-])cc(Cl)c1NC1CCCCC1	45958887	JBTKZUNFGKHJKV-UHFFFAOYSA-N	284.743	4.001	5	40	CIBB	
COc1c2c(c(C)c3ccc4ccccc4c13)CCN=C2	1714177	BYUVKOFKKQUMEI-UHFFFAOYSA-N	275.351	4.285	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(-c3cccc(Cl)c3)oc2c1	61997446	WDBBIZZWQDUZOM-UHFFFAOYSA-N	274.663	4.056	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccc(C)cc1	45888476	LTRSXCGDYLIYBS-UHFFFAOYSA-N	298.342	4.026	5	40	CIBB	
Cc1cc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c(C)c1	5534668	DQUUHPJVOBQSGS-UHFFFAOYSA-N	298.342	4.081	5	40	CIBB	
O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3)n2)c1	364364	ZCLYZPAJDYLLCG-UHFFFAOYSA-N	297.339	4.462	5	40	CIBB	biogenic
CC[N+](CC)(CC)CCO[C@H]1Cc2cccc3cccc1c23	5469446	XHUAMMWOJVLFAA-IBGZPJMESA-N	298.450	4.330	5	40	CIBB	
O=C1C=CC(=O)N1c1cc2cccc3ccc4cccc1c4c32	6094909	NPTUGEKDRBZJRE-UHFFFAOYSA-N	297.313	4.013	5	40	CIBB	
CCc1ccc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1	16756985	KJOJVIRESWMFGV-QGZVFWFLSA-N	294.354	4.139	5	40	CIBB	
CC[C@H](C)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]	569015	SWLLWZLRXRVSBQ-LBPRGKRZSA-N	298.342	4.361	5	40	CIBB	
CCCCOC[n+]1cccc2c3ccccc3ccc21	3184449	XWDUQJHYFAAYQD-UHFFFAOYSA-N	266.364	4.055	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2cc3ccccc3nc2Cl)cc1	1701638	LRRUYHJFACYCCX-UHFFFAOYSA-N	284.702	4.463	5	40	CIBB	
COc1ccc2sc3cc(Cl)ccc3c(=O)c2c1	5618786	JIXBMLPFMLMPBZ-UHFFFAOYSA-N	276.744	4.077	5	40	CIBB	
Cc1csc(Sc2c(Cl)cccc2[N+](=O)[O-])n1	32826113	TUANLKAJIDOPCB-UHFFFAOYSA-N	286.765	4.164	5	40	CIBB	
CC1=Nc2ccccc2N[C@H](c2ccc([N+](=O)[O-])cc2)C1	4811586	XLFQNPCGOFVDPM-INIZCTEOSA-N	281.315	4.244	5	40	CIBB	
CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)C[C@H]2C1	2273667	CCPFTNOMVTWKGW-KRWDZBQOSA-N	278.419	4.266	5	40	CIBB	
O=c1c2ccccc2c2ccccc2n1-c1ccccc1	1556793	ZTUXLWBGCHWARM-UHFFFAOYSA-N	271.319	4.144	5	40	CIBB	
CCCN(CCC)[C@@H](C)c1cccc([N+](=O)[O-])c1C	90448147	KMVJWKIYSGRGKD-ZDUSSCGKSA-N	264.369	4.086	5	40	CIBB	
COc1ccc2c(c1)c1nc3ccccc3nc1n2C(C)C	530399	JLKJHYWKZQSIEZ-UHFFFAOYSA-N	291.354	4.327	5	40	CIBB	
COC(=O)CCCCCCCCCC[N+]1(C)CCCCC1	4184444	XPARXPKSSHTTNR-UHFFFAOYSA-N	298.491	4.301	5	40	CIBB	
Nc1c(Cl)cc2c(c1Cl)Cc1cc([N+](=O)[O-])ccc1-2	1724349	RQBALBMNTMNVTI-UHFFFAOYSA-N	295.125	4.055	5	40	CIBB	
O=[N+]([O-])c1ccc(Cl)c(/C=C/c2nc3ccccc3[nH]2)c1	16931265	LGDCPIQGHFBSKU-VMPITWQZSA-N	299.717	4.295	5	40	CIBB	
CCc1cc2cc3ccccc3cc2cc(CC)c1=O	3847113	QRZPYHYOGDOIAP-UHFFFAOYSA-N	262.352	4.478	5	40	CIBB	biogenic
Cc1cc(Nc2ncc([N+](=O)[O-])s2)ccc1C(C)C	4054541	STDOOCCJJWHTFW-UHFFFAOYSA-N	277.349	4.227	5	40	CIBB	
CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl	167173224	BYXQHIOMCSYHNV-UHFFFAOYSA-N	262.696	4.016	5	40	CIBB	
O=c1c2ccccc2c2c(c3ccccc13)[C@H]1C=C[C@@H]2O1	5948905	JTLUSTPNABEOON-IYBDPMFKSA-N	272.303	4.035	5	40	CIBB	
C[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])c2cnccc12	12515818	PTTNRFNJBWDBDN-FZMZJTMJSA-N	285.347	4.134	5	40	CIBB	
CC[C@]1(C)CC(C)(C)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c21	2042176	UFEONCYVXYZMTF-OAHLLOKOSA-N	292.335	4.160	5	40	CIBB	
O=[P@@H](O)c1cc2c3ccccc3ccc2c2ccccc12	6576431	DCOUEHGTKFIGTP-UHFFFAOYSA-N	292.274	4.239	5	40	CIBB	
CC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1	8473635	KYIKZRKIKVFNKF-UHFFFAOYSA-N	291.690	4.243	5	40	CIBB	
CC1=Nc2ccccc2N[C@@H](c2ccc([N+](=O)[O-])cc2)C1	4811587	XLFQNPCGOFVDPM-MRXNPFEDSA-N	281.315	4.244	5	40	CIBB	
c1ccc(/N=c2/cnc3c(ccc4ccccc43)o2)cc1	104270809	DECWLZSCUSUSNN-JZJYNLBNSA-N	272.307	4.213	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1	13219945	QTTWMQTWLLSYCK-UHFFFAOYSA-N	299.717	4.101	5	40	CIBB	
c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	137096654	OUDYQQMSEXVROM-UHFFFAOYSA-N	296.333	4.326	5	40	CIBB	
CCn1c(Sc2ccccc2[N+](=O)[O-])nc2ccccc21	9090804	MCRLQZLRFUYUSE-UHFFFAOYSA-N	299.355	4.116	5	40	CIBB	
CC(C)(C)c1cc2c([N+](=O)[O-])ccc(Cl)c2[nH]1	15443557	BOYFOMFZAHOXTC-UHFFFAOYSA-N	252.701	4.027	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3cccc(F)c3)oc12	73642573	JFLZLPYATKIXIB-UHFFFAOYSA-N	286.262	4.105	5	40	CIBB	
O=c1cc(-c2ccccc2)oc2c1ccc1c(O)cccc12	1707743	BHMBKXHFEHCPMH-UHFFFAOYSA-N	288.302	4.319	5	40	CIBB	
O=[N+]([O-])c1cccc(-c2c[nH]c(=S)n2-c2ccccc2)c1	26423071	KSKLQAFDGLPGOW-UHFFFAOYSA-N	297.339	4.110	5	40	CIBB	
CCn1cc(/C=C/c2onc(C)c2[N+](=O)[O-])c2ccccc21	408541085	BKFKHKMQRMWJRR-CMDGGOBGSA-N	297.314	4.036	5	40	CIBB	
COc1nc2cc3c(cc2n2cccc12)oc1ccccc13	5464640	GUAPUPBBDHPSKA-UHFFFAOYSA-N	288.306	4.396	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(-c3ccccc3Cl)oc2c1	61997447	SRXMJFBQNFKQLH-UHFFFAOYSA-N	274.663	4.056	5	40	CIBB	
O=[N+]([O-])c1cccc2ccc(/C=C/c3ccccc3)nc12	5155749	GYHBQUUUECIPGN-PKNBQFBNSA-N	276.295	4.313	5	40	CIBB	
Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C	1632837	GPDNXYYKQABKSP-UHFFFAOYSA-N	299.326	4.246	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3s2)c1	5130032	HMYCVCGRGVYJGN-CMDGGOBGSA-N	282.324	4.375	5	40	CIBB	
CCCC(=O)Nc1cc(C)nc2c1ccc1ccccc12	40384400	ABIZDXLLTDIPEF-UHFFFAOYSA-N	278.355	4.435	5	40	CIBB	
Cc1cc(C)c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C	225643944	ACFCIZXZYLLWKK-UHFFFAOYSA-N	298.342	4.081	5	40	CIBB	
CC(C)(C)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1	5284311	UKHGHJUXGWQPRR-UHFFFAOYSA-N	298.342	4.145	5	40	CIBB	
CC(C)(C)c1cc(C[N+](C)(C)C)cc(C(C)(C)C)c1O	5379840	ZZNMDSFRUBJPPU-UHFFFAOYSA-O	278.460	4.193	5	40	CIBB	
CC[N+]1(CC)Cc2cc3ccccc3c(Cl)c2C1	341142	FELKSIYAEBVMAH-UHFFFAOYSA-N	260.788	4.363	5	40	CIBB	
Cc1cccc(CSc2ccc([N+](=O)[O-])cc2)c1	6317272	GWTUGAZAWGSGSJ-UHFFFAOYSA-N	259.330	4.196	5	40	CIBB	
Nc1cc([N+](=O)[O-])c2cc(-c3ccc(Cl)cc3)oc2c1	15085165	QKGLFXGUGFCBII-UHFFFAOYSA-N	288.690	4.244	5	40	CIBB	
Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1Cl	73640070	ASXXLWXYARBIND-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2csc(-c3ccccc3)n2)cc1	495800	UQYKDSOKZITXQC-UHFFFAOYSA-N	282.324	4.385	5	40	CIBB	
O=C(Nc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])s1	567708	WNOBZAPXPGONLD-UHFFFAOYSA-N	298.323	4.062	5	40	CIBB	
CC(=O)OCc1cc2ccccc2c2ccccc12	38676706	VVMQNOGTRIBCCS-UHFFFAOYSA-N	250.297	4.056	5	40	CIBB	
Cc1cc2[nH]c(-c3ccccc3)cc2cc1[N+](=O)[O-]	36559108	UEAICBZAALVDQH-UHFFFAOYSA-N	252.273	4.052	5	40	CIBB	
C[N+](C)(C)Cc1cc2ccccc2c2ccccc12	1681334	FHCSOWVMEIMDLT-UHFFFAOYSA-N	250.365	4.199	5	40	CIBB	
O=[N+]([O-])c1cccc(CSc2nc3ccccc3o2)c1	5379978	FXAMLHYMHAHNMV-UHFFFAOYSA-N	286.312	4.028	5	40	CIBB	
Cc1ccccc1Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21	564099	QNJPBYCJUVQLDQ-ZHACJKMWSA-N	292.338	4.245	5	40	CIBB	
CC(=O)n1c2ccccc2c2nc3cc(C)c(C)cc3nc21	9476689	DSWMOAGKPILROL-UHFFFAOYSA-N	289.338	4.015	5	40	CIBB	
C[C@@H]([C@@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	1727637	OPKFRUDNTFRUSS-NHYWBVRUSA-N	275.735	4.137	5	40	CIBB	
O=[N+]([O-])c1ccc2ccc3ccc(O)c4ccc1c2c34	6094554	RHXGKMNLLUKFLG-UHFFFAOYSA-N	263.252	4.198	5	40	CIBB	
Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]	1284174	DKVHTFGCRPKUBW-UHFFFAOYSA-N	298.342	4.279	5	40	CIBB	
O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12	39304	LLWMARJKCJATFA-UHFFFAOYSA-N	288.302	4.319	5	40	CIBB	biogenic
CC(C)Cn1c2ccccc2c2nc3ccccc3nc21	508142	MIAPDOSIGLGEHF-UHFFFAOYSA-N	275.355	4.394	5	40	CIBB	
Cc1cc(/C=C\[N+](=O)[O-])c(C)c2c1oc1ccccc12	5004188	XLUCTGIWZIXUMB-FPLPWBNLSA-N	267.284	4.450	5	40	CIBB	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1	13844574	GCMATHGIVVFLBT-UHFFFAOYSA-N	252.273	4.052	5	40	CIBB	
C[N+]1(CCC[N+]2(C)CCCCCCC2)CCCCCCC1	1646443	FYLUPHBHRPEXKY-UHFFFAOYSA-N	296.543	4.198	5	40	CIBB	
CC[N+]1(CC)c2ccccc2C[C@@H]1c1ccccc1	4265640	ASMWBPDKXPDQBD-GOSISDBHSA-N	252.381	4.331	5	40	CIBB	
Cc1ccc(CNC2CCCCCCC2)cc1[N+](=O)[O-]	34994924	WPXWODCSDQHELW-UHFFFAOYSA-N	276.380	4.106	5	40	CIBB	
CC(C)c1cccc(C(C)C)c1OCC[N+](C)(C)C	1707036	NKRGNMQZCPLWMN-UHFFFAOYSA-N	264.433	4.018	5	40	CIBB	
COc1ccc(C)cc1Sc1ccc(C)cc1[N+](=O)[O-]	1628070	WUGQHRNIFCWOGX-UHFFFAOYSA-N	289.356	4.371	5	40	CIBB	
CCC1=C(C)C(=S)S[N+]1(C)C1CCCCC1	5455507	FZKSXZSJUSHKNL-UHFFFAOYSA-N	256.460	4.439	5	40	CIBB	
CC[n+]1c2ccccc2cc2ccc3ccccc3c21	4896195	DAQOJIDTAMPMRA-UHFFFAOYSA-N	258.344	4.454	5	40	CIBB	
O=[N+]([O-])c1cccc(-c2ccc(Br)s2)c1	142548969	MRFZIFGTUDSNRO-UHFFFAOYSA-N	284.134	4.086	5	40	CIBB	
O=[N+]([O-])c1cc2c(ccc3cc(Br)ccc32)o1	1574600	UZCBYLGIIOCMPM-UHFFFAOYSA-N	292.088	4.257	5	40	CIBB	
O=c1c2ccccc2c2c(c3ccccc13)[C@@H]1CC[C@@H]2O1	101043088	HAGGLUUJLKXOCR-HOTGVXAUSA-N	274.319	4.259	5	40	CIBB	
C[C@@H]1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1	226316656	PWZOIBHKSLFDGO-MRVPVSSYSA-N	289.162	4.138	5	40	CIBB	
CCOC(=O)c1c(C)c2ccccc2c2ccccc12	90463900	HKFMSFJONVOLJL-UHFFFAOYSA-N	264.324	4.478	5	40	CIBB	
Cc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1	1625771	PIJUYOBCAZCMJB-UHFFFAOYSA-O	275.375	4.224	5	40	CIBB	
COc1ccc(C[N+](C)(C)Cc2ccc(Cl)cc2)cc1	1684368	RVUBUMYCMNPJLJ-UHFFFAOYSA-N	290.814	4.125	5	40	CIBB	
O=[N+]([O-])c1ccc(N2CCC[C@H]2c2cccs2)c(F)c1	32923308	IVCCHTHHFFEJTC-ZDUSSCGKSA-N	292.335	4.137	5	40	CIBB	
Cc1cc2cc(-c3ccccc3)[nH]c2cc1[N+](=O)[O-]	35326918	QMQDXBKRQROWMW-UHFFFAOYSA-N	252.273	4.052	5	40	CIBB	
O=[N+]([O-])c1cc(/C=C/c2ccc3ccccc3n2)ccc1O	34872060	ZLIZPPLWZIPTMS-VMPITWQZSA-N	292.294	4.019	5	40	CIBB	
CCOc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1	5464965	OMQWWRBNFWPIRR-ONEGZZNKSA-N	269.300	4.164	5	40	CIBB	
O=[N+]([O-])c1ccc(Br)c(-c2ccccc2)c1	98181546	USXRNPQXEPBNDM-UHFFFAOYSA-N	278.105	4.024	5	40	CIBB	
CCc1c(C(=O)O)c2ccccc2c2ccccc12	3157116	IUBUDWLOZVFLPS-UHFFFAOYSA-N	250.297	4.254	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)cc3)oc12	73639440	UIXVNSRLZWPQKL-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1	3153795	CYTLIRHZWTZJIZ-UHFFFAOYSA-N	270.355	4.329	5	40	CIBB	
Cc1cc([C@@H](O)c2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]	226293113	RRHGJBWMMWOISU-KRWDZBQOSA-N	285.343	4.108	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)ccc1Nc1ccc(F)cc1	4933967	NUKDPCRPHAHOHC-UHFFFAOYSA-N	266.659	4.131	5	40	CIBB	
Cc1onc(/C=C/c2ccc3ccccc3c2)c1[N+](=O)[O-]	21956978	QJRZAFJGUQIINT-VQHVLOKHSA-N	280.283	4.215	5	40	CIBB	
C[C@@H](CC(c1ccccc1)c1ccccc1)[N+](C)(C)C	6487037	DUMZYDKDUCHVRO-INIZCTEOSA-N	268.424	4.303	5	40	CIBB	
CC(C)[C@H](N[C@@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1	95422719	KXNOOOMNYPMEEU-GUYCJALGSA-N	299.374	4.038	5	40	CIBB	
Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C1CCCCC1	6922028	MHQYWEBZHSWYFO-UHFFFAOYSA-N	296.754	4.075	5	40	CIBB	
Cc1c(Cl)c(Cl)cc(C(F)(F)F)c1[N+](=O)[O-]	21992930	OMYXIOPUPXYRPY-UHFFFAOYSA-N	274.025	4.229	5	40	CIBB	
Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(C)c1	216740145	NDEDQSWSBIRZJX-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C\C=C/c2ccccc2)c1	17418982	BGLYLUXCFVPGNA-AVWDGMTFSA-N	251.285	4.321	5	40	CIBB	
O=[N+]([O-])c1ccc(Sc2ccccc2)c(-c2cc[nH]n2)c1	19626090	PNQQXRDYGLFYPF-UHFFFAOYSA-N	297.339	4.136	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N1CCCC[C@@H]1C	226315338	GSMQVUDZBLEYML-JTQLQIEISA-N	282.771	4.189	5	40	CIBB	
CCN(CC)C[C@H](O)c1cc2ccccc2c2ccccc12	1569700	NXXIVKQLLVZTGF-FQEVSTJZSA-N	293.410	4.368	5	40	CIBB	
Cc1noc(/C=C\c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]	5921382	UWIVCKVIKKVUBO-HYXAFXHYSA-N	299.113	4.368	5	40	CIBB	
CC(=O)c1ccc(Nc2ccccc2Cl)c([N+](=O)[O-])c1	8119754	BEINCJBVYSOPII-UHFFFAOYSA-N	290.706	4.194	5	40	CIBB	
O=[N+]([O-])c1ccc(N2CCC[C@H](Cc3ccccc3)C2)cc1	4054405	OHXSQASPXUFKGP-MRXNPFEDSA-N	296.370	4.054	5	40	CIBB	
CCn1c2ccccc2c2cc(/C=C\[N+](=O)[O-])ccc21	5011569	FCJVPYHYDVZOOL-KTKRTIGZSA-N	266.300	4.062	5	40	CIBB	
O=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1	4707333	OWRLOGVOPJWMPD-UHFFFAOYSA-N	294.763	4.410	5	40	CIBB	
O=c1c2ccccc2ccc2cccc(Br)c12	205475687	GSWSPZQKWVGMPN-UHFFFAOYSA-N	285.140	4.116	5	40	CIBB	
O=C(c1c2ccccc2cc2ccccc12)C(F)F	575242649	BEIWHCZEHQMXRS-UHFFFAOYSA-N	256.251	4.441	5	40	CIBB	
CCCCCC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	33649283	DVOCCVCLRHDYOB-JTQLQIEISA-N	296.323	4.283	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N1CCC[C@H](C)C1	226315637	VWJXOZBFUMKQSW-JTQLQIEISA-N	282.771	4.047	5	40	CIBB	
CC[C@@H](C)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1	569055	ABYHLBOPTDQFJV-GFCCVEGCSA-N	298.342	4.361	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2ccc(C(F)F)s2)cc1	575629242	MVPXLRYIGQZJSB-UHFFFAOYSA-N	255.245	4.261	5	40	CIBB	
O=[N+]([O-])c1ccc(/C=C\C=C/c2ccccc2)cc1	16955549	WDTUTMRHOVLEAN-XEQVNJCQSA-N	251.285	4.321	5	40	CIBB	
O=[N+]([O-])c1ccccc1-c1nccc2c1[nH]c1ccccc12	13587067	MJEDJPFIVVQSGA-UHFFFAOYSA-N	289.294	4.291	5	40	CIBB	
Cc1ccc(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)o1	497596	HBRVIJGKRZCFNC-UHFFFAOYSA-N	283.283	4.347	5	40	CIBB	
COC(=O)[C@H](C)c1cccc2ccc3ccccc3c12	6443323	ZMSZCHDEBWMBEV-GFCCVEGCSA-N	264.324	4.270	5	40	CIBB	
CCCCCC(=O)Nc1ccc2ccccc2c1[N+](=O)[O-]	4666300	QCCGZYOSUQFDFO-UHFFFAOYSA-N	286.331	4.267	5	40	CIBB	
O=[N+]([O-])c1ccc(Nc2nc3ccc(Cl)cc3o2)cc1	32801399	NJABXEQMPHYPGY-UHFFFAOYSA-N	289.678	4.133	5	40	CIBB	
O=[N+]([O-])c1ccc(Nc2ccc(N3CCCCC3)cc2)cc1	89793189	UCJOSEPUZUQMIC-UHFFFAOYSA-N	297.358	4.329	5	40	CIBB	
Cc1cc(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C	225644015	DEGMHAYGOQLDOI-UHFFFAOYSA-N	298.342	4.081	5	40	CIBB	
O=[N+]([O-])c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1	226248063	WHXOTOZFWBDTJG-UHFFFAOYSA-N	292.653	4.196	5	40	CIBB	
Cc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]	226291858	MUVKVUUYKLNYMZ-UHFFFAOYSA-N	283.327	4.258	5	40	CIBB	
Cc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c(C)c1	73639266	RORYSVYKJLLYHF-UHFFFAOYSA-N	282.299	4.328	5	40	CIBB	
CCCNC(=S)Nc1ccc2cc3ccccc3nc2c1	409189343	JOWQZNXUCYDGNW-UHFFFAOYSA-N	295.411	4.084	5	40	CIBB	
Cc1cc(C)c2nc3c(cc2c1)c(=O)oc1ccccc13	382990	UFFDPQOABCKMGR-UHFFFAOYSA-N	275.307	4.111	5	40	CIBB	
CC(C)CCC(C)(C)COC(=O)c1ccc([N+](=O)[O-])cc1	1710478	IHGFDTPEPQCSGI-UHFFFAOYSA-N	293.363	4.214	5	40	CIBB	
Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1[N+](=O)[O-]	482844	NYYIQRQNEOGMLA-UHFFFAOYSA-N	298.342	4.279	5	40	CIBB	
COc1ccc2[nH]c3ccc(OC)cc3c(=S)c2c1	95642808	GFIXPCWJIJDTNV-UHFFFAOYSA-N	271.341	4.068	5	40	CIBB	
O=[N+]([O-])c1ccc2c(c1)C=Cc1ccccc1S2	347333	QVIHSNOYAUDCAC-UHFFFAOYSA-N	255.298	4.230	5	40	CIBB	
O=C(Cc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1	169800162	JUDDKSUNWBMMAL-UHFFFAOYSA-N	291.306	4.173	5	40	CIBB	
CCN(CC)c1ccc(-c2ccc([N+](=O)[O-])s2)s1	19074594	OOBYBBHBWHDHEQ-UHFFFAOYSA-N	282.390	4.231	5	40	CIBB	
c1ccc2c[n+]3ccc4c5ccccc5[nH]c4c3cc2c1	2566203	JUWHUYRMQCLHTN-UHFFFAOYSA-O	269.327	4.213	5	40	CIBB	
Cc1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl	39271204	GGHFUPFHZJADCP-UHFFFAOYSA-N	262.696	4.300	5	40	CIBB	
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2c1sc1ccccc12	71789948	XEHKPGSYLOOCBE-UHFFFAOYSA-N	288.284	4.179	5	40	CIBB	
O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1	6896812	DZJQPKKLPUCNDW-UHFFFAOYSA-N	297.339	4.110	5	40	CIBB	
Cn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21	4059764	CFLXXOBYLFZNTH-UHFFFAOYSA-N	298.367	4.379	5	40	CIBB	
Cc1ccc2ccccc2c1C(=O)c1cccc([N+](=O)[O-])c1	226294232	GSWILTJXNFELMF-UHFFFAOYSA-N	291.306	4.287	5	40	CIBB	
Cc1c(C)c2ccc3oc4ccccc4c3c2oc1=O	5811766	KSQINUQCATZCAZ-UHFFFAOYSA-N	264.280	4.309	5	40	CIBB	
CN1C=CN(Cc2c3ccccc3cc3ccccc23)C1	206142984	FZWLTXFXVWZVKV-UHFFFAOYSA-N	274.367	4.169	5	40	CIBB	
CCOC(=O)c1ccc2ccc3ccccc3c2c1	1576999	XGGPWBCYWFCCES-UHFFFAOYSA-N	250.297	4.170	5	40	CIBB	
COc1ccc(OC)c2c(OC)c3ccccc3c(OC)c12	340866	ZGXOFFYTQJJDIN-UHFFFAOYSA-N	298.338	4.027	5	40	CIBB	
C[N+](C)(C)CCCc1ccc2oc3ccccc3c2c1	4913936	INCGFBZUISPWCS-UHFFFAOYSA-N	268.380	4.225	5	40	CIBB	
O=c1c2ccc(Cl)cc2oc2ccc(Cl)cc12	4742310	NOOUMCKTSHNIHX-UHFFFAOYSA-N	265.095	4.253	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@H](C)C[C@@H](C)C1	226315613	JTYIWCRRRNIBEA-GHMZBOCLSA-N	296.798	4.293	5	40	CIBB	
C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C	1705062	CDXCCYNINPIWGE-CQSZACIVSA-N	299.463	4.384	5	40	CIBB	in-man
C[N+]1(Cc2ccccc2Cl)CCC[C@H]1c1cccnc1	1718344	DXGAGEUYMWYMTO-DIMJTDRSSA-N	287.814	4.217	5	40	CIBB	
COc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1	4570886	SJUKEYARWDQMAK-UHFFFAOYSA-N	278.695	4.000	5	40	CIBB	
CCc1ccc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1	16756988	KJOJVIRESWMFGV-KRWDZBQOSA-N	294.354	4.139	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc(Cl)c1N(C(C)C)C(C)C	226755705	RKIDJPVSFOYPNC-UHFFFAOYSA-N	270.760	4.180	5	40	CIBB	
CCCC[C@@H](CC)C(=O)Nc1ccc(C)cc1[N+](=O)[O-]	4313591	KSXIUXVHNPTJES-GFCCVEGCSA-N	278.352	4.058	5	40	CIBB	
O=[N+]([O-])c1ccc(CSc2ccc3ccccc3n2)cc1	5627330	ZDXNOENYFKRCNJ-UHFFFAOYSA-N	296.351	4.435	5	40	CIBB	
Cc1coc2cc3oc(=O)c4ccccc4c3cc12	95358	BHXHQTVWYLEETE-UHFFFAOYSA-N	250.253	4.001	5	40	CIBB	biogenic
CC(C)(C)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1	8716891	KTMXZURZPFVSMH-UHFFFAOYSA-N	278.333	4.141	5	40	CIBB	
COC(=O)CCC(=O)c1c2ccccc2cc2ccccc12	83230215	LXUINFYFVZPRFW-UHFFFAOYSA-N	292.334	4.129	5	40	CIBB	
N=C1O[C@H](c2c3ccccc3cc3ccccc23)C(O)=C1O	104239702	AUUQGHVKDWYAOE-QGZVFWFLSA-N	291.306	4.369	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccccc1C	45888461	YWCDJOSVBJNLQZ-UHFFFAOYSA-N	298.342	4.026	5	40	CIBB	
CC(C)(C)c1cn2c(n1)[nH]c1c3ccccc3ccc12	5624957	KUNLKKODBHSRAN-UHFFFAOYSA-N	263.344	4.266	5	40	CIBB	
O=[N+]([O-])c1ccc(/C=C/C=C\c2ccccc2)cc1	16955550	WDTUTMRHOVLEAN-MVTUOISNSA-N	251.285	4.321	5	40	CIBB	
O=[N+]([O-])c1c(Cl)nc2ccc(Cl)cc2c1Cl	95098222	WXLKVZYKSUWEAW-UHFFFAOYSA-N	277.494	4.103	5	40	CIBB	
CCCCC(C)(C)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@@H]12	254429042	SCDJRFNCPPEKBJ-JENIJYKNSA-N	282.492	4.381	5	40	CIBB	
CC[C@H](C)c1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1	505066	ROXDESLKSZMACV-LBPRGKRZSA-N	299.326	4.328	5	40	CIBB	
O=[N+]([O-])c1ccc(N2CCC[C@@H](Cc3ccccc3)C2)cc1	4054403	OHXSQASPXUFKGP-INIZCTEOSA-N	296.370	4.054	5	40	CIBB	
CC[C@@]1(C)CC(C)(C)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c21	1747497	UFEONCYVXYZMTF-HNNXBMFYSA-N	292.335	4.160	5	40	CIBB	
O=[N+]([O-])c1cc(Br)ccc1Oc1ccccc1	35259185	CPEIRSYGYOEBET-UHFFFAOYSA-N	294.104	4.150	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2cc3cc(Cl)ccc3[nH]2)cc1	1518020	CJCWACVGANOCHA-UHFFFAOYSA-N	272.691	4.397	5	40	CIBB	
Cc1ccccc1[C@H](c1ccccc1Cl)[N+](C)(C)C	6523308	BYYKOROLENOCID-QGZVFWFLSA-N	274.815	4.444	5	40	CIBB	
C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1	13427217	DHBPWXUTKDFVKB-ZHACJKMWSA-N	279.299	4.032	5	40	CIBB	
O=[N+]([O-])c1ccc2[nH]c3c(-c4ccccc4)nccc3c2c1	12940192	CSXDXDQRTCVJRZ-UHFFFAOYSA-N	289.294	4.291	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3cccc(C)c3)oc12	73641670	PKWTYQFBSMJCSD-UHFFFAOYSA-N	282.299	4.274	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3F)oc12	73642564	MXHMOTRBHBABMT-UHFFFAOYSA-N	286.262	4.105	5	40	CIBB	
C[C@H]([C@@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	1727638	OPKFRUDNTFRUSS-ABAIWWIYSA-N	275.735	4.137	5	40	CIBB	
CC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1	57351247	OFTWLTJRDRNXQT-UHFFFAOYSA-N	295.342	4.436	5	40	CIBB	
O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl	2540139	OCRFDZOBCZLPRB-UHFFFAOYSA-N	293.550	4.286	5	40	CIBB	in-vitro
Cc1ccccc1-c1nc2cc([N+](=O)[O-])cc(C)c2o1	73639254	VWJIQQOQMJBXLT-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
c1ccc([C@H]2OC3(CCCCC3)C[N+]23CCCC3)cc1	4958330	KYMSWDIHPXVDCD-QGZVFWFLSA-N	272.412	4.029	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3ccccc3Cl)oc12	73639426	WBSVZXHBUALJGU-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
O=[N+]([O-])c1cccc(C(=C(F)F)c2ccccc2)c1	26897483	UAHHBIXEADDGDL-UHFFFAOYSA-N	261.227	4.251	5	40	CIBB	
Cc1ccc(-c2ccc(Br)cc2)cc1[N+](=O)[O-]	61997381	HEABCVOHLZEKSK-UHFFFAOYSA-N	292.132	4.333	5	40	CIBB	
Cc1noc(/C=C/c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]	205947549	NJHHBYFBPMAWHM-QPJJXVBHSA-N	298.220	4.080	5	40	CIBB	
O=[N+]([O-])c1ccc2c(c1)Cc1c(Cl)cc(Cl)cc1-2	1724352	QBILCHAQTNBYIL-UHFFFAOYSA-N	280.110	4.473	5	40	CIBB	
C[C@@H]([C@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	1727639	OPKFRUDNTFRUSS-XHDPSFHLSA-N	275.735	4.137	5	40	CIBB	
O=[N+]([O-])c1cc2ccccc2nc1C1CCCCC1	13997913	LNDHNTBXDMCBSK-UHFFFAOYSA-N	256.305	4.191	5	40	CIBB	
CCc1c(C)nc2sc3c4ccccc4ccc3[n+]2c1C	28294793	ZMMQLKIJKABUNP-UHFFFAOYSA-N	293.415	4.367	5	40	CIBB	
CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	4598959	UOHWKBGPRNCCIX-SNVBAGLBSA-N	298.770	4.403	5	40	CIBB	
Cc1c2c(cc3c1oc(=O)c1ccccc13)CCC(C)(C)O2	490193	KLEHAMPRJRSOAF-UHFFFAOYSA-N	294.350	4.358	5	40	CIBB	biogenic
O=C(O)CCCC(=O)c1cc2ccccc2c2ccccc12	2378704	WGZXXRCUASGYGP-UHFFFAOYSA-N	292.334	4.431	5	40	CIBB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCCCC1	3885695	YSHMYXNNTXMCIJ-UHFFFAOYSA-N	288.269	4.358	5	40	CIBB	
Cc1ccc([N+](=O)[O-])cc1CSc1nc2ccccc2[nH]1	4243578	CPPSBSILVSZRFJ-UHFFFAOYSA-N	299.355	4.072	5	40	CIBB	
CC(=O)c1ccc(Nc2cc(C)ccc2C)c([N+](=O)[O-])c1	15173329	HANPXTWQSRGFPU-UHFFFAOYSA-N	284.315	4.158	5	40	CIBB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1O	152800	QSRAHHNCLOLHMK-UHFFFAOYSA-N	299.204	4.112	5	40	CIBB	
Cc1ccc(SCNc2ccc([N+](=O)[O-])cc2)cc1	4113942	GTPMVCRWXHBATA-UHFFFAOYSA-N	274.345	4.065	5	40	CIBB	
COC(=O)/C=C\c1c2ccccc2cc2ccccc12	17142923	VYQBJNASNJHPFC-KHPPLWFESA-N	262.308	4.179	5	40	CIBB	
O[C@H](c1cc2ccccc2c2ccccc12)[C@H]1CCCCN1	1706367	QEGWQFNXIPIXKJ-WOJBJXKFSA-N	291.394	4.169	5	40	CIBB	
O=[N+]([O-])c1ccc(Sc2ccc3ccccc3c2)nc1	22803639	TVNAJLHEMRYNTK-UHFFFAOYSA-N	282.324	4.294	5	40	CIBB	
CC[N+]1(CC)c2ccccc2C[C@H]1c1ccccc1	4265641	ASMWBPDKXPDQBD-SFHVURJKSA-N	252.381	4.331	5	40	CIBB	
CSc1ccc2nc3cc(SC)ccc3nc2c1	3843440	PLWBOPSYHAHCGP-UHFFFAOYSA-N	272.398	4.227	5	40	CIBB	biogenic
Cc1ccc2oc3c(Cl)c(=O)c4ccccc4c-3nc2c1	4776530	YKOKEFWYRBTTCY-UHFFFAOYSA-N	295.725	4.408	5	40	CIBB	
O=C(Nc1ccc2ccccc2c1[N+](=O)[O-])c1ccccc1	4803656	LQKIJWZEGBTMHP-UHFFFAOYSA-N	292.294	4.000	5	40	CIBB	
CNc1cc2nc3cc(NC)c(C)cc3cc2cc1C	4522516	VSHBCZABBLWCAA-UHFFFAOYSA-N	265.360	4.088	5	40	CIBB	
C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccccc21	1667641	DKCXLLOKQVHSDT-UHFFFAOYSA-N	285.370	4.067	5	40	CIBB	
CCCC[C@H](CC)C(=O)Nc1ccc(C)cc1[N+](=O)[O-]	4313592	KSXIUXVHNPTJES-LBPRGKRZSA-N	278.352	4.058	5	40	CIBB	
C[C@H](Nc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1	52452103	LEVFGUBWOCATIB-JTQLQIEISA-N	299.355	4.378	5	40	CIBB	
COc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl	1599610	BGPPUXMKKQMWLV-UHFFFAOYSA-N	290.917	4.217	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(C)cc3)oc12	73641669	NXPQRMOFLOBJKR-UHFFFAOYSA-N	282.299	4.274	5	40	CIBB	
O=[N+]([O-])c1c(Cl)nc2cc(Cl)ccc2c1Cl	95098221	KRLMVOCSTQVZBY-UHFFFAOYSA-N	277.494	4.103	5	40	CIBB	
O=[N+]([O-])c1cccc(CSc2ccc(F)cc2)c1	58080577	QPBBSNZFECDOJP-UHFFFAOYSA-N	263.293	4.026	5	40	CIBB	
CC(C)(C)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1	5260906	LIYASIOLAVCSON-UHFFFAOYSA-N	271.320	4.031	5	40	CIBB	
O=[N+]([O-])c1ccc(NCC2CCCCC2)c2ccncc12	30549823	PJHPMELJAKRAOP-UHFFFAOYSA-N	285.347	4.135	5	40	CIBB	
O=c1c2ccccc2c2ccccc2c2nc3ccccc3n12	494351	JRRVKJYIOJJZJZ-UHFFFAOYSA-N	296.329	4.154	5	40	CIBB	
O=[N+]([O-])c1c(F)c(F)c2c(c1F)Nc1ccccc1S2	1645902	AWSJJTFAFQEBSD-UHFFFAOYSA-N	298.245	4.220	5	40	CIBB	
c1ccc(C[N+]23CCC(CC2)[C@H]3c2ccccc2)cc1	5551424	POTUCZBKSDBSIL-IOJLRTSASA-N	264.392	4.168	5	40	CIBB	
O=[N+]([O-])c1cnc(Oc2ccc(Cl)cc2Cl)s1	8716889	HKQPUSKWQSOXFZ-UHFFFAOYSA-N	291.115	4.150	5	40	CIBB	
CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C=O)cc1	160619	YOWJMFSAQPDRJB-UHFFFAOYSA-N	299.326	4.497	5	40	CIBB	
O=[N+]([O-])c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1	5589017	HOVRGYJLGVFDJC-UHFFFAOYSA-N	293.323	4.028	5	40	CIBB	
O=[N+]([O-])c1ccc2sc(/C=C/c3cccs3)nc2c1	7746119	UQVMAMYJKIRALR-GQCTYLIASA-N	288.353	4.436	5	40	CIBB	
c1cc2ccc3ccc(C4CNC4)c4ccc(c1)c2c34	1857794113	PZYSQNUQGXAJIC-UHFFFAOYSA-N	257.336	4.271	5	40	CIBB	
C=Cc1c2c(c(Cl)c3ccccc13)C[N+](C)(C)C2	494746	KHRZUJKLAOJSSI-UHFFFAOYSA-N	258.772	4.226	5	40	CIBB	
COc1ccc(Oc2ccc(Cl)cc2C)c([N+](=O)[O-])c1	44699404	GTQINDYWEMGIER-UHFFFAOYSA-N	293.706	4.358	5	40	CIBB	in-vitro
O=[N+]([O-])c1cc(F)ccc1N1CCC[C@@H]1c1ccsc1	48303702	UIMFDLWFFJANMG-GFCCVEGCSA-N	292.335	4.137	5	40	CIBB	
CC(C)(C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1	5443246	PABSTUNJVNCWPR-UHFFFAOYSA-N	298.342	4.145	5	40	CIBB	
O=C(c1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	5946571	HBQXEVSTEFRJJC-UHFFFAOYSA-N	293.278	4.086	5	40	CIBB	
O=[N+]([O-])c1ccc(F)cc1OCc1cccc2ccccc12	6217969	FPFQPCQRXRMSFO-UHFFFAOYSA-N	297.285	4.466	5	40	CIBB	
O=[N+]([O-])c1ccccc1Nc1ccc(Br)cc1	73739878	GMFUKKONFZISMI-UHFFFAOYSA-N	293.120	4.101	5	40	CIBB	
Cc1ccc2c(C(=O)O)cc3c(C)cccc3c2c1	952985963	DVZOFHCPDXNBHX-UHFFFAOYSA-N	250.297	4.308	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3)n2)cc1	17178130	XOHRNJAWXPLJHA-UHFFFAOYSA-N	297.339	4.462	5	40	CIBB	
O=[N+]([O-])c1ccccc1-c1cc2ccccc2cc1[N+](=O)[O-]	169800181	NAUGYRVZSVMFDY-UHFFFAOYSA-N	294.266	4.323	5	40	CIBB	
CCCCC(C)(C)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	254429049	SCDJRFNCPPEKBJ-SCTDSRPQSA-N	282.492	4.381	5	40	CIBB	
C[N@@+]1(Cc2ccccc2Cl)CCc2sccc2C1	247638630	FSKOZAUZJCLQHZ-KRWDZBQOSA-N	278.828	4.104	5	40	CIBB	
CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1	1570310	JKVLPYULTVASNP-UHFFFAOYSA-O	291.374	4.104	5	40	CIBB	
CC[C@@H]1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21	32795	DOHZITNPBBDZMT-HNNXBMFYSA-N	282.299	4.154	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc2nc(/C=C/c3ccccc3)oc12	226249677	BCLJLMPXWGMBJK-BQYQJAHWSA-N	280.283	4.215	5	40	CIBB	
CC[C@@H]([C@@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	1603207	WXJBKFJHCBQRSV-IRXDYDNUSA-N	297.354	4.099	5	40	CIBB	
CC[N+](C)(CC)c1cccc(OC(=O)Nc2ccccc2)c1	1718633	UQPMDCLBVLKJRR-UHFFFAOYSA-O	299.394	4.274	5	40	CIBB	
Cc1cc2cc(-c3ccccc3)n(C)c2cc1[N+](=O)[O-]	35325039	QDOXWHGTJKKTKJ-UHFFFAOYSA-N	266.300	4.062	5	40	CIBB	
O=[N+]([O-])c1ccc2oc(-c3c(F)cccc3Cl)nc2c1	216868429	MUIFYLSBAJJKNO-UHFFFAOYSA-N	292.653	4.196	5	40	CIBB	
O=C(O)c1ccc2cc(Cl)c3ccccc3c2c1	1593460	JAIIDCPBHNDDLV-UHFFFAOYSA-N	256.688	4.345	5	40	CIBB	
C[C@@H](Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1	4558205	DFVLXAXLUYTDNQ-SNVBAGLBSA-N	276.723	4.421	5	40	CIBB	
O=[N+]([O-])c1ccccc1OCc1cccc2ccccc12	5109156	MQYBONCGCQHLQT-UHFFFAOYSA-N	279.295	4.327	5	40	CIBB	
Cc1ccc(C)c(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1	73639807	WEDWKVWNZATFPT-UHFFFAOYSA-N	282.299	4.328	5	40	CIBB	
CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21	1448953	NQVKNMMSJMBTSN-UHFFFAOYSA-N	281.746	4.411	5	40	CIBB	
C[C@@H]1CCCc2c1c1ccc3c(O)cccc3c1oc2=O	1631761	VSIBYLUZYNYFPG-SNVBAGLBSA-N	280.323	4.092	5	40	CIBB	
CCCCC[n+]1cccc2c3ccccc3ccc21	3158071	NBFNNEIOAMZIBI-UHFFFAOYSA-N	250.365	4.471	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2nc3cc(Cl)ccc3o2)cc1	263622	CTBHCEMIKHAGFG-UHFFFAOYSA-N	274.663	4.056	5	40	CIBB	
CSc1cc(/C=C\c2ccccc2)ccc1[N+](=O)[O-]	4984627	HEXLNVDKIYMFFY-FPLPWBNLSA-N	271.341	4.487	5	40	CIBB	
N[C@@H](CC(=O)O)c1c2ccccc2c(Cl)c2ccccc12	44216239	WRWASQSTTXXUSQ-AWEZNQCLSA-N	299.757	4.121	5	40	CIBB	
Cc1ccc([C@H](O)c2cccc3ccccc23)cc1[N+](=O)[O-]	226294305	DMDLOOTXVZXIHT-SFHVURJKSA-N	293.322	4.138	5	40	CIBB	
O=[N+]([O-])c1cc(Sc2ccccc2)c2cnsc2c1	15084457	PTKLQFPBIHBSGI-UHFFFAOYSA-N	288.353	4.356	5	40	CIBB	
COc1ccc2c(c1)c(=O)oc1cc3occ(C)c3cc12	95380	UONMHMVUXIVBLR-UHFFFAOYSA-N	280.279	4.009	5	40	CIBB	biogenic
CCc1ccc2c(c1)c1nc3ccccc3nc1n2CC	202918	BVBRQDWFTMVEEK-UHFFFAOYSA-N	275.355	4.320	5	40	CIBB	
O=c1c(O)c(-c2ccccc2)oc2ccc3ccccc3c12	2545409	TZHXWYOGUNJXMS-UHFFFAOYSA-N	288.302	4.319	5	40	CIBB	
O=[N+]([O-])/C=C/c1c(-c2ccc(F)cc2)[nH]c2ccccc12	162716	YWDLOHOHROOWTE-MDZDMXLPSA-N	282.274	4.221	5	40	CIBB	
N[C@H](CC(=O)O)c1c2ccccc2c(Cl)c2ccccc12	44216236	WRWASQSTTXXUSQ-CQSZACIVSA-N	299.757	4.121	5	40	CIBB	
CCN(CC)C[C@H](O)c1ccc2ccc3ccccc3c2c1	1577139	JPLXQPXBNXFWDK-FQEVSTJZSA-N	293.410	4.368	5	40	CIBB	in-vitro
Cc1nc(Sc2ccc(Cl)cc2[N+](=O)[O-])oc1C	12787582	XEOQZLIUHBPFBB-UHFFFAOYSA-N	284.724	4.004	5	40	CIBB	
CCN(CC)C[C@@H](O)c1ccc2c(ccc3ccccc32)c1	5573203	IXRRMAYEBUOWMD-HXUWFJFHSA-N	293.410	4.368	5	40	CIBB	
COc1cc2cc3cc(OC)c(OC)cc3cc2cc1OC	391728	UFVANHITTCLBSC-UHFFFAOYSA-N	298.338	4.027	5	40	CIBB	
CCCCSc1nc2ccc([N+](=O)[O-])cc2s1	1737138	IGRDOVMPHJIFLN-UHFFFAOYSA-N	268.363	4.097	5	40	CIBB	
C1=C2C[N+]3(CCCCC3)C[C@H]2Cc2ccc3ccccc3c21	2358704	AXMQCLNJFLBXFO-GOSISDBHSA-N	290.430	4.410	5	40	CIBB	
Cc1ccc2cccc(OCc3cccc([N+](=O)[O-])c3)c2n1	555862	SBGNHPPLMHOEPI-UHFFFAOYSA-N	294.310	4.030	5	40	CIBB	
Cc1c2ccccc2c(/C=C/C(=O)O)c2ccccc12	44201176	ONUYVWHWEFRSHG-ZHACJKMWSA-N	262.308	4.399	5	40	CIBB	
O=c1oc2ccc3ccccc3c2c2c1CCCCC2	1730382	WMVRIWGGYZOVJU-UHFFFAOYSA-N	264.324	4.215	5	40	CIBB	
O=[N+]([O-])c1ccc(OCc2ccccc2C(F)(F)F)cc1	36719651	HXEUDPQKWKCFRG-UHFFFAOYSA-N	297.232	4.193	5	40	CIBB	
CC(C)(C)[C@H](Nc1ccc([N+](=O)[O-])cn1)c1cccs1	95964646	CWLADCGKKUDKOF-CYBMUJFWSA-N	291.376	4.251	5	40	CIBB	
Cc1noc(/C=C\c2cccc(Cl)c2Cl)c1[N+](=O)[O-]	35152294	LFIPUYMCEIUKKY-WAYWQWQTSA-N	299.113	4.368	5	40	CIBB	
O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12	9006	LZCOBWKVDSSOBB-UHFFFAOYSA-N	273.291	4.008	5	40	CIBB	in-vitro
CCCCC(C)(C)OC[C@@H]1CCC[N@+]2(C)CCCC[C@@H]12	254429045	SCDJRFNCPPEKBJ-LNLFQRSKSA-N	282.492	4.381	5	40	CIBB	
CCc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])c(C)c1	513684	OJRLQXMRJQGOKQ-UHFFFAOYSA-N	298.342	4.026	5	40	CIBB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=C/c2ccncc2)o1	209327	XVSZSKKIVSRDMJ-AATRIKPKSA-N	292.294	4.420	5	40	CIBB	
COc1cccc2c3c(c[n+](C)c12)sc1cc(F)ccc13	4168080	GCBJLDLZNKCNLP-UHFFFAOYSA-N	298.362	4.180	5	40	CIBB	
Cc1ccc(SCc2ccc([N+](=O)[O-])cc2)cc1	5942436	DGVCSYZOZMQHAZ-UHFFFAOYSA-N	259.330	4.196	5	40	CIBB	
Cc1ccccc1C[C@H](c1ccccc1C)[N+](C)(C)C	1664097	SEJSQZNQGJZGFF-LJQANCHMSA-N	268.424	4.293	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1NC1CCCC1	226317110	LAVACCFKVVUZFM-UHFFFAOYSA-N	268.744	4.165	5	40	CIBB	
CCC1=C(C)C(=S)S[N@+]1(C)C1CCCCC1	254483347	FZKSXZSJUSHKNL-CQSZACIVSA-N	256.460	4.439	5	40	CIBB	
O[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O	2019693	YDXRLMMGARHIIC-PXNSSMCTSA-N	286.330	4.005	5	40	CIBB	in-man,metabolite
Cc1c(C)c2c(=O)c3ccccc3[nH]c2c2ccccc12	4822335	NDLSEOAFTPUYRG-UHFFFAOYSA-N	273.335	4.451	5	40	CIBB	
Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc2ccccc12	4894793	MRMRXDQZJKQKIS-UHFFFAOYSA-N	279.299	4.195	5	40	CIBB	
CC(C)[C@H](N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1	95422721	KXNOOOMNYPMEEU-DYVFJYSZSA-N	299.374	4.038	5	40	CIBB	
Cc1nn(-c2ccccc2)c(C)c1-c1cccc([N+](=O)[O-])c1	377555	FUPRWLNOXUBNQV-UHFFFAOYSA-N	293.326	4.064	5	40	CIBB	
Cc1ccc(C(=O)c2cccc3ccccc23)cc1[N+](=O)[O-]	226294348	GCTWCEOBUDICBY-UHFFFAOYSA-N	291.306	4.287	5	40	CIBB	
Cn1c2nc3ccccc3c-2nc2cc3ccccc3cc21	3897863	CEUJFAALACSJBF-UHFFFAOYSA-N	283.334	4.380	5	40	CIBB	
O=[N+]([O-])c1sc2ccccc2c1NCc1ccco1	5027464	HOQGOOLTSZRWCM-UHFFFAOYSA-N	274.301	4.015	5	40	CIBB	
CCOC(=O)Cc1cc2ccccc2c2ccccc12	70462093	ABLVYZPNFCKCMK-UHFFFAOYSA-N	264.324	4.099	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)c(NC2CCCC2)c(Cl)c1	226317097	PSPVSUOMFHNFHA-UHFFFAOYSA-N	275.135	4.256	5	40	CIBB	
Cc1c/c(=N/C(C)(C)C)nc2c3ccccc3c(Cl)cn12	104230249	KKFXHGVCWNBJAU-HKWRFOASSA-N	299.805	4.149	5	40	CIBB	
CC(=O)CSc1nc2ccccc2c2ccccc12	1719526	NCJVVJWBMVXPIT-UHFFFAOYSA-N	267.353	4.069	5	40	CIBB	
Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c(C)c1	73642157	DDSNHNKHOHINCR-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
O=[N+]([O-])c1ccc2oc(-c3cccc(Cl)c3)nc2c1	73642845	HMFFTQLVWHBEJV-UHFFFAOYSA-N	274.663	4.056	5	40	CIBB	
Cc1ccc2ccccc2c1[C@H](O)c1cccc([N+](=O)[O-])c1	226294221	YMHJYEJDQYSAPP-GOSISDBHSA-N	293.322	4.138	5	40	CIBB	
O=C(Nc1ccnc2c1ccc1ccccc12)c1cccnc1	40384285	JIKJBYZHCAVQBR-UHFFFAOYSA-N	299.333	4.035	5	40	CIBB	
Cc1ccc(C(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1C	72228646	FOCSQWWCXWQMOJ-UHFFFAOYSA-N	298.342	4.081	5	40	CIBB	
CSc1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1	4309323	SZFSSXLAHVOKLB-UHFFFAOYSA-N	288.372	4.237	5	40	CIBB	
C[C@H]1CCC[C@H](C)N1c1ccc([N+](=O)[O-])cc1Cl	226316716	UFFZVOZVRIHSHY-UWVGGRQHSA-N	268.744	4.016	5	40	CIBB	
Cc1cc2oc3ccccc3c(=O)c2c(C)c1Cl	4769112	CQMZFCUNKAAWKF-UHFFFAOYSA-N	258.704	4.216	5	40	CIBB	
Cc1c(-c2nc3ccccc3s2)cccc1[N+](=O)[O-]	59402924	ZGHIKXSTKIPBME-UHFFFAOYSA-N	270.313	4.180	5	40	CIBB	
Cc1cc(C)c(C[N+](C)(C)Cc2ccccc2)c(C)c1	1664096	AJPPFYQUENLEMK-UHFFFAOYSA-N	268.424	4.388	5	40	CIBB	
CCOC(=O)c1cc(Cl)c2c(ccc3ccccc32)n1	1740385	ZQSMZRDGDQIYOU-UHFFFAOYSA-N	285.730	4.218	5	40	CIBB	
O=[N+]([O-])c1ccc(C2=CSc3ccccc3N2)cc1	100171877	MHDOXUQVHKRIMC-UHFFFAOYSA-N	270.313	4.111	5	40	CIBB	
CN(Cc1csc([N+](=O)[O-])c1)c1ccc2ccccc2c1	58403430	KPXKMPRCXUKPJA-UHFFFAOYSA-N	298.367	4.446	5	40	CIBB	
Cc1cc(N[C@H]2c3ccccc3CC[C@H]2C)ncc1[N+](=O)[O-]	95977491	YAVKOUVKTXSGBB-PIGZYNQJSA-N	297.358	4.034	5	40	CIBB	
O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)cc1	4116991	PIFUHBCTWDDLGY-WEVVVXLNSA-N	276.295	4.313	5	40	CIBB	
O=C(OC1CCCC1)c1cc2ccccc2c2cccnc12	95949567	LIFIGMYSYRWQFU-UHFFFAOYSA-N	291.350	4.487	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc(Br)c1NC1CCCC1	226755684	XNAAXGOOARFKNN-UHFFFAOYSA-N	299.168	4.020	5	40	CIBB	
Cc1c2ccccc2c(C)c2c1cc[n+]1ccccc21	1627374	ZFQCLHKWEJWKHY-UHFFFAOYSA-N	258.344	4.349	5	40	CIBB	
CN(C)C(=S)Oc1ccc2ccc3ccccc3c2c1	1692849	VYAPLEHZGUYTIK-UHFFFAOYSA-N	281.380	4.218	5	40	CIBB	
COc1ccc2c(=O)c3c(ccc4ccccc43)oc2c1	498050918	ZQHYXRUHEXMDDM-UHFFFAOYSA-N	276.291	4.108	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)nc1	2890958	SDDZKOFWHYUPRR-UHFFFAOYSA-N	285.086	4.089	5	40	CIBB	
O=[N+]([O-])c1ccc(NC2CCCCCC2)c2ccncc12	15208924	RNXFFJRREXIYSV-UHFFFAOYSA-N	285.347	4.278	5	40	CIBB	
N#C[C@@H]1Cc2c(cccc2[N+](=O)[O-])-c2cc(Cl)ccc21	133222	FXJXVURDQWSONC-VIFPVBQESA-N	284.702	4.078	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C\C=C\c2ccccc2)c1	4946554	BGLYLUXCFVPGNA-FTBRZUGYSA-N	251.285	4.321	5	40	CIBB	
Brc1ccc2ncc3ccccc3c2c1	13194678	GLJMNHXRCJKURC-UHFFFAOYSA-N	258.118	4.151	5	40	CIBB	
O=[N+]([O-])c1ccc(C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1	101179042	GXSQWQHHGHQGKA-CPWXYTRJSA-N	291.778	4.424	5	40	CIBB	
CN(c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1	4347798	ZJKOSGOSCWKMMZ-UHFFFAOYSA-N	268.744	4.017	5	40	CIBB	
CCN(CC)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1	73739885	SYYFFMNEGXCHNP-UHFFFAOYSA-N	285.347	4.185	5	40	CIBB	
C[N+]1(c2ccccc2)Cc2cc3ccccc3cc2C1	1306694	NMLICDJECRERAE-UHFFFAOYSA-N	260.360	4.491	5	40	CIBB	
CC(=O)c1ccc(Nc2ccc(C)c(C)c2)c([N+](=O)[O-])c1	8056094	CANRZNUNWGWAHI-UHFFFAOYSA-N	284.315	4.158	5	40	CIBB	
c1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21	12941871	UFTKNTUWDMJOIX-UHFFFAOYSA-N	257.296	4.351	5	40	CIBB	in-vivo
CCOC(=O)c1c2ccccc2cc2ccccc12	39258768	HAIGJDFIKOFIAB-UHFFFAOYSA-N	250.297	4.170	5	40	CIBB	
COc1ccc2ccc3c(O)ccc4c3c2c1O[C@@H]4C	5732875	LAYMRGBOMIHPJO-SECBINFHSA-N	266.296	4.161	5	40	CIBB	
Cc1c2c(cc3c1oc(=O)c1ccccc13)C=CC(C)(C)O2	30822691	JAKMFUJKLKPPND-UHFFFAOYSA-N	292.334	4.439	5	40	CIBB	
Cc1cc(C(=O)c2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]	226293258	FQHTUNFHDVQGHD-UHFFFAOYSA-N	283.327	4.258	5	40	CIBB	
Cc1cc(-c2nc3cc([N+](=O)[O-])ccc3o2)ccc1Cl	226239765	ABGWBISSSWNNCB-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
CCN(CC)C[C@@H](O)c1ccc2ccc3ccccc3c2c1	3953803	JPLXQPXBNXFWDK-HXUWFJFHSA-N	293.410	4.368	5	40	CIBB	in-vitro
Cc1cc(C)c2c(c1)oc1c3ccccc3c(=O)oc12	8764963	PGVCVXRMPMASQE-UHFFFAOYSA-N	264.280	4.309	5	40	CIBB	biogenic
O=[N+]([O-])/C(=C\c1ccc(Cl)cc1)c1ccccc1	6863859	UYLIBXTZHHSCDG-UVTDQMKNSA-N	259.692	4.115	5	40	CIBB	
COc1cccc2c3c(c[n+](C)c12)sc1cccc(F)c13	4168083	UASPZHVMQGQYHA-UHFFFAOYSA-N	298.362	4.180	5	40	CIBB	
O=[N+]([O-])c1oc2ccccc2c1NCc1cccs1	5027463	AYNOHOXERLAFRQ-UHFFFAOYSA-N	274.301	4.015	5	40	CIBB	
CCCCCCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC	3668309	BVZKASGNTNHJOJ-ACCUITESSA-N	293.363	4.292	5	40	CIBB	
Cc1nc(Sc2ccc([N+](=O)[O-])cc2Cl)oc1C	12734840	HQBPWEGPRVZLFO-UHFFFAOYSA-N	284.724	4.004	5	40	CIBB	
CCN(CC)C[C@H](O)c1ccc2c(ccc3ccccc32)c1	1569670	IXRRMAYEBUOWMD-FQEVSTJZSA-N	293.410	4.368	5	40	CIBB	
CCOc1c2ccc(Cl)cc2nc2ccc(OC)cc12	4353768	ZRBOQQLDMOTBPC-UHFFFAOYSA-N	287.746	4.449	5	40	CIBB	
Cc1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl	16158237	BAKKEOPYMZSUQG-UHFFFAOYSA-N	274.025	4.229	5	40	CIBB	
O=[N+]([O-])c1cccc(SNc2cccc(Cl)c2)c1	1583411	DPILKUKHHKUWBU-UHFFFAOYSA-N	280.736	4.367	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2	1698864	OCHIQVDAGYHTQJ-UHFFFAOYSA-N	280.110	4.473	5	40	CIBB	
O=[N+]([O-])c1ccc2oc(-c3ccc(Cl)cc3)nc2c1	6536398	ZSRRXNGHCTVYTG-UHFFFAOYSA-N	274.663	4.056	5	40	CIBB	
CCOc1ccc2ccc3ccccc3c2c1NC(C)=O	1594860	SLAFUKSAMFGKKG-UHFFFAOYSA-N	279.339	4.350	5	40	CIBB	
c1ccc([C@@H]2OC3(CCCCC3)C[N+]23CCCC3)cc1	1621789	KYMSWDIHPXVDCD-KRWDZBQOSA-N	272.412	4.029	5	40	CIBB	
Cc1cc(C)cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1	73640019	VFGCKPYOMHXLPD-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
Cc1cc(Oc2ccccc2)c2cc([N+](=O)[O-])ccc2n1	95347639	UBNQYEGKLOFSCI-UHFFFAOYSA-N	280.283	4.244	5	40	CIBB	in-vitro
Cc1ccc([C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1	18185085	IKLNRFOZCNGPHJ-ZDUSSCGKSA-N	299.326	4.130	5	40	CIBB	
C[N+]1(CCCCC[N+]2(C)CCCCCC2)CCCCCC1	1646442	KKSPZVJQNGDBCO-UHFFFAOYSA-N	296.543	4.198	5	40	CIBB	
Cc1ccc(SCc2cccc([N+](=O)[O-])c2)cc1	5794787	RKAFOYLGPONTJY-UHFFFAOYSA-N	259.330	4.196	5	40	CIBB	
C[C@@H]1CCC[C@@H](C)N1c1ccc([N+](=O)[O-])cc1Cl	226316703	UFFZVOZVRIHSHY-NXEZZACHSA-N	268.744	4.016	5	40	CIBB	
CSc1ncnc2c1sc1nc3ccccc3cc12	35313214	QIWNXFZEJRWNQD-UHFFFAOYSA-N	283.381	4.115	5	40	CIBB	
CCC[N+]1(CCC)Cc2cc3ccccc3cc2C1	1241575	BJMCGNSGCHEUFH-UHFFFAOYSA-N	254.397	4.490	5	40	CIBB	
O=[N+]([O-])c1cccc2nc(/C=C/c3ccc(F)cc3)ccc12	5156057	BSPYUJVUZXMVCD-RMKNXTFCSA-N	294.285	4.453	5	40	CIBB	
CCO[C@@H]1OC(=O)c2cccc3ccc4cccc1c4c23	338839	WTBSEAHVWKKDFA-GOSISDBHSA-N	278.307	4.199	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1	16940646	ZDMHTKDTGPXJJV-UHFFFAOYSA-N	298.323	4.091	5	40	CIBB	
Cc1ccc(-c2nc3ccccc3s2)cc1[N+](=O)[O-]	219267	QZVRMRGLSGKAQI-UHFFFAOYSA-N	270.313	4.180	5	40	CIBB	
C[C@H]1Cc2ccccc2N1Sc1ccc([N+](=O)[O-])cc1	3188994	SUVPYTDLXDOSFZ-NSHDSACASA-N	286.356	4.053	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc2nc(-c3cccc(Cl)c3)oc12	73639432	IGDKEVIZUJTMQT-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
c1ccc(C[N+]23CCC(CC2)[C@@H]3c2ccccc2)cc1	1585558	POTUCZBKSDBSIL-GPJFCIFZSA-N	264.392	4.168	5	40	CIBB	
O=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)ccc1O	34889270	GCFWGJPCAFDLMA-SOFGYWHQSA-N	298.323	4.081	5	40	CIBB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](Oc1ccc([N+](=O)[O-])cc1F)C2	103163064	DTGHXTNAXBMRAA-QSGSBWRWSA-N	293.338	4.328	5	40	CIBB	
O=[N+]([O-])c1ccc(Cc2cccc(C(F)(F)F)c2)cc1	2540386	BVMZOVZSFBBWPO-UHFFFAOYSA-N	281.233	4.204	5	40	CIBB	
COC(=O)/C=C/c1c2ccccc2cc2ccccc12	1591495	VYQBJNASNJHPFC-ZHACJKMWSA-N	262.308	4.179	5	40	CIBB	
C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1	7981058	IVLUVIZKPVKETG-MRVPVSSYSA-N	282.752	4.483	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3C)oc12	73641674	QCKABBCQAPSHKU-UHFFFAOYSA-N	282.299	4.274	5	40	CIBB	
c1ccc2c(c1)nc1nc3c4cccc5cccc(c3nn12)c54	506810	JDWRYLKZLDZYDL-UHFFFAOYSA-N	294.317	4.175	5	40	CIBB	
O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(F)cc1	32826040	NIBUOIUYBUHKHJ-UHFFFAOYSA-N	267.643	4.180	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc2cc(-c3ccccc3)oc12	35325710	FXYTWTZRAJNPOG-UHFFFAOYSA-N	253.257	4.316	5	40	CIBB	
CC[C@@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1	22136456	OYASVEXDLKFYPL-CYBMUJFWSA-N	291.738	4.206	5	40	CIBB	
Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1	3846908	UPUDZFFFZRSNAE-UHFFFAOYSA-N	285.350	4.219	5	40	CIBB	biogenic
Cc1cc(Oc2cc(O)cc([N+](=O)[O-])c2)ccc1Cl	12846491	ZGEFUHNNKULSBX-UHFFFAOYSA-N	279.679	4.055	5	40	CIBB	
O=[N+]([O-])c1cccc(-c2cn3ccc4ccccc4c3n2)c1	20436355	AKVXKNMNQVYNNZ-UHFFFAOYSA-N	289.294	4.063	5	40	CIBB	
O=[N+]([O-])c1ccc(NCc2cccc3ccccc23)cc1	35018427	MRKVSHYJTLLTPT-UHFFFAOYSA-N	278.311	4.360	5	40	CIBB	
O=[N+]([O-])c1cccc(-c2csc(NC3CCCC3)n2)c1	5156721	RKBUESZWPLHYCS-UHFFFAOYSA-N	289.360	4.073	5	40	CIBB	
Cc1c(C(=O)c2ccc(C(C)C)cc2)cccc1[N+](=O)[O-]	226291622	LFSSCZPXAIMSTF-UHFFFAOYSA-N	283.327	4.258	5	40	CIBB	
O=[N+]([O-])c1ccc(SCc2ccccc2)c(F)c1	91252806	PEKGOUYUWKERAD-UHFFFAOYSA-N	263.293	4.026	5	40	CIBB	in-vitro
CC(C)Oc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1	603863856	OKISBPGHCBLXBS-UHFFFAOYSA-N	272.304	4.126	5	40	CIBB	
CC(C)OC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl	291611	DXDWNMSLCUDUDU-UHFFFAOYSA-N	299.735	4.028	5	40	CIBB	
O=[N+]([O-])c1cc(F)ccc1N1CCC[C@H]1c1ccsc1	48303704	UIMFDLWFFJANMG-LBPRGKRZSA-N	292.335	4.137	5	40	CIBB	
CC(C)(CCC(=O)c1ccc(Cl)c(Cl)c1)[N+](=O)[O-]	5632630	JSCXZOCLUPMRBB-UHFFFAOYSA-N	290.146	4.012	5	40	CIBB	
O=c1c(Cl)cc2nc3ccccc3sc-2c1Cl	5119271	YBJVOZCTRKETCN-UHFFFAOYSA-N	282.151	4.068	5	40	CIBB	
O=[N+]([O-])c1cccc2nc(/C=C/c3cccc(O)c3)ccc12	6598522	RHESWBIAJJQSAU-BQYQJAHWSA-N	292.294	4.019	5	40	CIBB	
O=[N+]([O-])c1cccc2c1[nH]c1c(-c3ccccc3)nccc12	12940200	MEILELXKOKOYFZ-UHFFFAOYSA-N	289.294	4.291	5	40	CIBB	
CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)C[C@@H]2C1	2273666	CCPFTNOMVTWKGW-QGZVFWFLSA-N	278.419	4.266	5	40	CIBB	
Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]	4719174	QOGALZJZTLEQMV-UHFFFAOYSA-N	298.342	4.279	5	40	CIBB	
CCc1ccc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1	8148954	KBJFZQBMIVJOGC-UHFFFAOYSA-N	284.315	4.103	5	40	CIBB	
C[C@@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C	761	CDXCCYNINPIWGE-AWEZNQCLSA-N	299.463	4.384	5	40	CIBB	in-man
C[N+]1(Cc2ccccc2Cl)CCC[C@@H]1c1cccnc1	1718346	DXGAGEUYMWYMTO-DIAVIDTQSA-N	287.814	4.217	5	40	CIBB	
Cc1nc2ccccc2nc1/C=C/c1cccc([N+](=O)[O-])c1	4727437	DIOHPLZJCYMZCF-MDZDMXLPSA-N	291.310	4.017	5	40	CIBB	
Cc1cc(-c2ccccc2)nc2ccc([N+](=O)[O-])cc12	1682003	BVGCACKPKHGSCI-UHFFFAOYSA-N	264.284	4.118	5	40	CIBB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](Oc1ccc([N+](=O)[O-])cc1F)C2	103115045	DTGHXTNAXBMRAA-JJMVLAAESA-N	293.338	4.328	5	40	CIBB	
Cc1ccc(-c2c([N+](=O)[O-])ccc(Cl)c2[N+](=O)[O-])cc1	1686626	RZWDGUAYHSZWAS-UHFFFAOYSA-N	292.678	4.132	5	40	CIBB	
O=[N+]([O-])c1cccc(/C=C/c2ccc3cccc(O)c3n2)c1	4009096	SNDKJCNAMXPNBX-VQHVLOKHSA-N	292.294	4.019	5	40	CIBB	
Cc1c2c(cc3ccc4ccccc4c13)C[N+](C)(C)C2	2129422	AAPDQLIBFTVVDV-UHFFFAOYSA-N	262.376	4.391	5	40	CIBB	biogenic
Cc1ccc(O[C@@H](C)c2ccccc2Cl)c([N+](=O)[O-])n1	4892889	GSUCZRSDMSJSLI-JTQLQIEISA-N	292.722	4.092	5	40	CIBB	
Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1C	8908547	VMUJGMJOBVYLMW-UHFFFAOYSA-N	268.272	4.020	5	40	CIBB	
C[C@H]1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl	45885795	GADZREDEBRVPCE-QMMMGPOBSA-N	289.162	4.280	5	40	CIBB	
O=[N+]([O-])c1ccc(OCc2c(Cl)cccc2Cl)cc1	118531	SSMPPXOJYSUOKL-UHFFFAOYSA-N	298.125	4.481	5	40	CIBB	
Cc1ccc(-c2nc3cc(Cl)cc([N+](=O)[O-])c3o2)cc1	85345194	GFBZWRDRCFQWCA-UHFFFAOYSA-N	288.690	4.365	5	40	CIBB	
Cc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3o2)cc1	226249798	PZEIMJNCYLDWPW-RMKNXTFCSA-N	280.283	4.215	5	40	CIBB	
C[C@H]([C@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	1727640	OPKFRUDNTFRUSS-IAQYHMDHSA-N	275.735	4.137	5	40	CIBB	
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)[C@@H](C)C2(C)C	2042177	UDZRTIJBYYLJRO-VIFPVBQESA-N	292.335	4.016	5	40	CIBB	
Cc1cc(C)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1	5547419	KKIKYZOHMRVYQD-UHFFFAOYSA-N	298.342	4.081	5	40	CIBB	
CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(N)c1	6584307	RRZALSGJUUTAQM-UHFFFAOYSA-N	286.331	4.267	5	40	CIBB	
Cc1ccc2cccc(Oc3ccccc3[N+](=O)[O-])c2n1	5637938	BJKNPEVKQWIJBH-UHFFFAOYSA-N	280.283	4.244	5	40	CIBB	
COc1ccc(C)cc1Sc1ccc([N+](=O)[O-])cc1	1628066	GHTKILHJFVGBJF-UHFFFAOYSA-N	275.329	4.063	5	40	CIBB	
Cc1cc(NC(=O)C(C)C)c2ccc3ccccc3c2n1	40384440	HYGSFNGMJPBCED-UHFFFAOYSA-N	278.355	4.291	5	40	CIBB	
O=[N+]([O-])/C=C\c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O	33554245	XHFNILRQOAKOQS-ARJAWSKDSA-N	299.370	4.107	5	40	CIBB	
N=C1O[C@@H](c2c3ccccc3cc3ccccc23)C(O)=C1O	104239707	AUUQGHVKDWYAOE-KRWDZBQOSA-N	291.306	4.369	5	40	CIBB	
O=[N+]([O-])c1cc(Cl)c(Cl)cc1OC1CCCC1	242554691	MTUWEEWGYOONSC-UHFFFAOYSA-N	276.119	4.223	5	40	CIBB	
C[C@H]1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1	226316659	PWZOIBHKSLFDGO-QMMMGPOBSA-N	289.162	4.138	5	40	CIBB	
C[N+](C)(CSc1ccccc1)Cc1ccccc1	1688809	FTZRCQHVKQRFSF-UHFFFAOYSA-N	258.410	4.013	5	40	CIBB	
Cc1c(CSc2ncccc2Cl)cccc1[N+](=O)[O-]	40127849	SQNULXXDFFORCG-UHFFFAOYSA-N	294.763	4.244	5	40	CIBB	
C[C@H](O)CNCc1c2ccccc2c(Cl)c2ccccc12	36393096	KDTYIGYZNBDDES-LBPRGKRZSA-N	299.801	4.117	5	40	CIBB	
CC(/C=C\c1onc(C)c1[N+](=O)[O-])=C\c1ccccc1	408543205	NNYHVNQOMKXBLZ-QNRZBPGKSA-N	270.288	4.008	5	40	CIBB	
O=[N+]([O-])/C=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O	6779853	XHFNILRQOAKOQS-ONEGZZNKSA-N	299.370	4.107	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2ccccc2)cc1C(F)(F)F	95215820	BFDOZKRMDHRATE-UHFFFAOYSA-N	283.205	4.406	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(C34CC5CC(CC(C5)C3)C4)oc2c1	226302255	KYGFYEPDCGEQOI-UHFFFAOYSA-N	298.342	4.204	5	40	CIBB	
CN(C)c1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C	96316049	CSEDBTHSGFHQKE-UHFFFAOYSA-N	278.396	4.256	5	40	CIBB	
CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC[C@H]2C	1633866	KXMYSYVKOXDAII-SECBINFHSA-N	292.335	4.240	5	40	CIBB	
CC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1	60645105	YSLUDDDBHOBMKU-UHFFFAOYSA-N	287.340	4.257	5	40	CIBB	
O=[N+]([O-])c1ccc(NC2CCCCC2)c(Br)c1	37131256	CNVMBFPQYKWVIS-UHFFFAOYSA-N	299.168	4.102	5	40	CIBB	
CN(C)CCC(=O)c1ccc2c(ccc3ccccc32)c1	1594869	FRAJJTCNKDPTIG-UHFFFAOYSA-N	277.367	4.127	5	40	CIBB	
Cc1c([C@@H](O)c2cccc3ccccc23)cccc1[N+](=O)[O-]	226294275	XFXRMPNVZDHANI-GOSISDBHSA-N	293.322	4.138	5	40	CIBB	
COC(=O)CCC(=O)c1cc2ccccc2c2ccccc12	575358937	KUEGFDCZDJWSLG-UHFFFAOYSA-N	292.334	4.129	5	40	CIBB	
O[C@H](c1cc2ccccc2c2ccccc12)[C@@H]1CCCCN1	1706369	QEGWQFNXIPIXKJ-VQTJNVASSA-N	291.394	4.169	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2sc(-c3ccccc3)nc2O)cc1	1866023	SVWPOMJWTYHGNX-UHFFFAOYSA-N	298.323	4.091	5	40	CIBB	
Cc1cccc2c1[nH]c1nc3ccc(Cl)cc3nc12	3426016	NKSGSULUTUKEAL-UHFFFAOYSA-N	267.719	4.226	5	40	CIBB	
CCOC(=O)c1cc2cc3c(cc2[nH]1)oc1ccccc13	4027080	NHLFBAJYLLKHEE-UHFFFAOYSA-N	279.295	4.244	5	40	CIBB	biogenic
O=[N+]([O-])c1ccc(Cl)c(/C=C\c2nc3ccccc3[nH]2)c1	4880479	LGDCPIQGHFBSKU-YVMONPNESA-N	299.717	4.295	5	40	CIBB	
C[C@H](CC(c1ccccc1)c1ccccc1)[N+](C)(C)C	1587669	DUMZYDKDUCHVRO-MRXNPFEDSA-N	268.424	4.303	5	40	CIBB	
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1	2540140	SJPRFYFOKULKRF-UHFFFAOYSA-N	293.550	4.286	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(/C=C/c3cccs3)sc2c1	5130203	IVZVHGWJNPLXEG-GQCTYLIASA-N	288.353	4.436	5	40	CIBB	
O=[N+]([O-])c1cccc2nc(/C=C/c3ccccc3)ccc12	8321785	BSFAPMSBIKOEBJ-MDZDMXLPSA-N	276.295	4.313	5	40	CIBB	
CCCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12	2411249	JMRPCSKBIXTCFK-UHFFFAOYSA-N	295.382	4.178	5	40	CIBB	biogenic
CC1(C)C(c2ccccc2)=N[N+](C)(C)[C@H]1c1ccccc1	5304385	KCXITBMYLSCPFR-SFHVURJKSA-N	279.407	4.248	5	40	CIBB	
CCN(CC)C[C@@H](O)c1cc2ccccc2c2ccccc12	5573200	NXXIVKQLLVZTGF-HXUWFJFHSA-N	293.410	4.368	5	40	CIBB	
O=C(O)CCCc1ccc2ccc3ccccc3c2c1	1598554	NYIVWTWKIQOBKO-UHFFFAOYSA-N	264.324	4.400	5	40	CIBB	in-vitro
Cc1ccc(O[C@H](C)c2ccccc2Cl)c([N+](=O)[O-])n1	4892896	GSUCZRSDMSJSLI-SNVBAGLBSA-N	292.722	4.092	5	40	CIBB	
O=[N+]([O-])c1ccccc1C=Cc1ccc2ccccc2n1	2049239222	YHBUYTZJYLCAFX-UHFFFAOYSA-N	276.295	4.313	5	40	CIBB	
Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)sc2c1	59184725	YYVNJMDZXBHEAA-UHFFFAOYSA-N	270.313	4.180	5	40	CIBB	
CC(C)n1nnc2c3ccccc3c3ccccc3c21	1614152	WTMLLOOBZKRIMH-UHFFFAOYSA-N	261.328	4.319	5	40	CIBB	
C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2	1246852	KFWWSDHUPLWRKI-UHFFFAOYSA-N	290.430	4.359	5	40	CIBB	
Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12	13283689	QZTWUDDGLIDXSE-UHFFFAOYSA-N	262.312	4.192	5	40	CIBB	biogenic,in-vivo
CCc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@@H](C)C[C@@H](C)C1	226315607	JTYIWCRRRNIBEA-PHIMTYICSA-N	296.798	4.293	5	40	CIBB	
CCN(CC)C[C@@H](O)c1c2ccccc2cc2ccccc12	2045142	DIAUQQRVHZSKGU-LJQANCHMSA-N	293.410	4.368	5	40	CIBB	
Cc1cccnc1/C=C/c1cc([N+](=O)[O-])ccc1Cl	8618965	VLJMKGTVCQWPAY-QPJJXVBHSA-N	274.707	4.122	5	40	CIBB	
O=c1c2ccccc2sc2cc(Br)ccc12	4200128	OFMHWHCQUXKSFK-UHFFFAOYSA-N	291.169	4.177	5	40	CIBB	
O=C1CC(O)=C(O)c2ccc3cc4ccccc4cc3c21	2242727	JRJCGIGCZJTRSG-UHFFFAOYSA-N	276.291	4.364	5	40	CIBB	
O=[N+]([O-])c1ccc(Cl)c2[nH]c(-c3ccccc3)cc12	15443571	BMXATLYQHHUUFI-UHFFFAOYSA-N	272.691	4.397	5	40	CIBB	
Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1[N+](=O)[O-]	311202	IJTULQFFNFWFHN-UHFFFAOYSA-N	298.342	4.279	5	40	CIBB	
CCc1ccc2ccc3c4ccccc4ccc3[n+]2c1	1702788	UJGMFRYSYMVEDN-UHFFFAOYSA-N	258.344	4.294	5	40	CIBB	
Cc1ccc(S/C=C(/c2ccccc2)[N+](=O)[O-])cc1	6426943	MROSMNSCUHRAPD-PTNGSMBKSA-N	271.341	4.362	5	40	CIBB	
CC[C@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	1603210	WXJBKFJHCBQRSV-IAGOWNOFSA-N	297.354	4.099	5	40	CIBB	
O=NC1=C(c2cccc([N+](=O)[O-])c2)Nc2ccccc2S1	61872442	VEVKWVQUDOOCJS-UHFFFAOYSA-N	299.311	4.205	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)oc2c1	8189242	OABWAVIDSYFKAW-UHFFFAOYSA-N	274.663	4.056	5	40	CIBB	
O=[N+]([O-])c1ccc(-c2csc(-c3cccs3)n2)cc1	7844745	SAAXPYCEPOLYRV-UHFFFAOYSA-N	288.353	4.447	5	40	CIBB	
CCCCCC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C	14258319	GBFONIKBJRSNBZ-UHFFFAOYSA-N	284.743	4.075	5	40	CIBB	
CCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	41158214	QNGBPPYHEANGGK-UHFFFAOYSA-N	273.288	4.176	5	40	CIBB	
O=[N+]([O-])c1ccc(OC/C=C/c2ccccc2Cl)cc1	3065325	VDTPSQKIPFHAGL-HWKANZROSA-N	289.718	4.340	5	40	CIBB	
Cc1cc([N+](=O)[O-])cc(Cl)c1NC1CCCCC1	45958894	BYUQXMZFTOGMRW-UHFFFAOYSA-N	268.744	4.301	5	40	CIBB	
Cc1cccc2nc3ccc4nc5ccccc5nc4c3nc12	76495169	MHJRPNKSAIQVAV-UHFFFAOYSA-N	296.333	4.188	5	40	CIBB	
CCCCc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1	3081562	KRVQVYBHIFTKDT-UHFFFAOYSA-N	298.342	4.190	5	40	CIBB	
O=[N+]([O-])c1ccc(CNc2cccc3ccccc23)cc1	2508001	KJVUHXPWJIQFCL-UHFFFAOYSA-N	278.311	4.360	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(Nc3cccc(Cl)c3)oc2c1	12974432	CZKGQPMLLGTHNG-UHFFFAOYSA-N	289.678	4.133	5	40	CIBB	
C[C@@H]1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl	45885791	GADZREDEBRVPCE-MRVPVSSYSA-N	289.162	4.280	5	40	CIBB	
CC[N+](C)(CC)[C@H](Cc1ccccc1)c1ccccc1	6424794	LVIVENWKHHIXBK-LJQANCHMSA-N	268.424	4.457	5	40	CIBB	
Cc1c/c(=N\C(C)(C)C)nc2c3ccccc3c(Cl)cn12	17139759	KKFXHGVCWNBJAU-HMMYKYKNSA-N	299.805	4.149	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2ccnc3ccccc23)c(F)c1	72242837	WMZDHAYWFVZQJL-UHFFFAOYSA-N	284.246	4.074	5	40	CIBB	
c1ccc(/N=c2\cnc3c(ccc4ccccc43)o2)cc1	17175779	DECWLZSCUSUSNN-LVZFUZTISA-N	272.307	4.213	5	40	CIBB	
O=[N+]([O-])c1ccc(Nc2cccc3ccccc23)cc1	4773723	PXFHOLDWAULBMQ-UHFFFAOYSA-N	264.284	4.492	5	40	CIBB	
OCc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12	95698974	UAKFGPWQCFFWEK-UHFFFAOYSA-N	286.334	4.448	5	40	CIBB	
O=[N+]([O-])c1ccc(CSc2ccc(F)cc2)cc1	58080318	ZBXWGAMPFOYRNF-UHFFFAOYSA-N	263.293	4.026	5	40	CIBB	
Cc1noc(/C=C\c2cccc3ccccc23)c1[N+](=O)[O-]	408541011	ATGDOPKWTUUAGM-KTKRTIGZSA-N	280.283	4.215	5	40	CIBB	
O=c1c2ccccc2c2c(c3ccccc13)[C@H]1CC[C@@H]2O1	45069800	HAGGLUUJLKXOCR-IYBDPMFKSA-N	274.319	4.259	5	40	CIBB	
O=[N+]([O-])c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1	51971055	BFNHXLOKPAWFPH-UHFFFAOYSA-N	285.633	4.319	5	40	CIBB	
Cc1cc(=O)c2c(o1)sc1ccc3ccccc3c12	4506102	NMOYJBAPJLQNBP-UHFFFAOYSA-N	266.321	4.469	5	40	CIBB	
Cc1cc2ccccn2c1Sc1ccccc1[N+](=O)[O-]	348971	UMXYBCTWAHWWAA-UHFFFAOYSA-N	284.340	4.307	5	40	CIBB	
Cc1ccccc1[C@@H](c1ccccc1Cl)[N+](C)(C)C	1664082	BYYKOROLENOCID-KRWDZBQOSA-N	274.815	4.444	5	40	CIBB	
CCO[C@H]1OC(=O)c2cccc3ccc4cccc1c4c23	338840	WTBSEAHVWKKDFA-SFHVURJKSA-N	278.307	4.199	5	40	CIBB	
Cc1ccc([C@H](C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc1	3892528	HIYZMZAJJFZTGD-INIZCTEOSA-N	294.354	4.193	5	40	CIBB	
O=[N+]([O-])c1ccc(N[C@@H](c2ccccc2)C2CC2)c(F)c1	47873299	AVNXRRSVRUBVLS-INIZCTEOSA-N	286.306	4.297	5	40	CIBB	
O=C(Nc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1	60267	UEXONOVXGVTNOX-UHFFFAOYSA-N	292.294	4.000	5	40	CIBB	
CCCCc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1	3151092	VGSKIXNORZMDNL-UHFFFAOYSA-N	298.342	4.190	5	40	CIBB	
C[C@@H]1Cc2ccccc2N1Sc1ccccc1[N+](=O)[O-]	3182475	DZCWAVWLRKBRDG-LLVKDONJSA-N	286.356	4.053	5	40	CIBB	
O=[N+]([O-])c1cc(C(Cl)(Cl)Cl)c(Cl)cc1F	54962381	MVUXTPPFKISHQY-UHFFFAOYSA-N	292.908	4.214	5	40	CIBB	
Cc1cccc(C(=O)Nc2ccccc2C(C)C)c1[N+](=O)[O-]	6375395	QGPKLJOVATYHLV-UHFFFAOYSA-N	298.342	4.279	5	40	CIBB	
Cc1ccc2c(ccc3c[n+]4c5ccccc5ccc4n32)c1	1605708	WLAUNTBKNATAPM-UHFFFAOYSA-N	283.354	4.293	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(Cl)c1N1CCC[C@@H](C)C1	226315630	VWJXOZBFUMKQSW-SNVBAGLBSA-N	282.771	4.047	5	40	CIBB	
CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	166326	GVSIFRRVTNAEBL-UHFFFAOYSA-N	272.304	4.080	5	40	CIBB	
O=[N+]([O-])c1cccc(C(=C(F)F)c2ccc(F)cc2)c1	26897481	SWMFAHQKKHCJCC-UHFFFAOYSA-N	279.217	4.390	5	40	CIBB	
Cc1ccc(NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1	96191683	CRNQIOYWDKCGQC-UHFFFAOYSA-N	286.375	4.284	5	40	CIBB	
O=[N+]([O-])c1ccc(N[C@@H]2CCCc3ccccc32)cc1	5637626	DQIIKIBGTUBMGF-MRXNPFEDSA-N	268.316	4.084	5	40	CIBB	
O=[N+]([O-])c1ccc(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1	12414310	GXSQWQHHGHQGKA-RJAIZQQDSA-N	291.778	4.424	5	40	CIBB	
O=[N+]([O-])c1ccccc1NCSc1ccc(Cl)cc1	4707625	AIHNQWNRXIXYDC-UHFFFAOYSA-N	294.763	4.410	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(SC3CCCC3)sc2c1	40545034	NAUHBNSFVFYRMS-UHFFFAOYSA-N	280.374	4.239	5	40	CIBB	
C[n+]1cccc2c3ccccc3c(-c3ccccc3)cc21	1732565	LISFFATVUWQAIU-UHFFFAOYSA-N	270.355	4.485	5	40	CIBB	
Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1Cl	57352417	JHXGWHLABWXVOZ-UHFFFAOYSA-N	287.706	4.100	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(-c3c(F)cccc3Cl)oc2c1	216868583	SSMFJCQRBVJFLL-UHFFFAOYSA-N	292.653	4.196	5	40	CIBB	
O=[N+]([O-])c1ccc2[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1	6445447	CCEZORMUHXOROV-FPYGCLRLSA-N	299.717	4.295	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2cc(Cl)cc(Cl)c2)nc1	14216110	GJZYRSOQAVZKNW-UHFFFAOYSA-N	285.086	4.089	5	40	CIBB	
O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])s1	1757698	HSTJAKXFVVTXSZ-UHFFFAOYSA-N	298.323	4.062	5	40	CIBB	
O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c2ccncc12	3449792	FTDTXPDVUDNVQV-UHFFFAOYSA-N	284.246	4.074	5	40	CIBB	
Cc1nc(-c2ccccc2)cc2c1c(=O)oc1ccccc12	1623763	ZNKKKAJLIFRIRH-UHFFFAOYSA-N	287.318	4.317	5	40	CIBB	
Cc1cc(N[C@@H]2c3ccccc3CC[C@H]2C)ncc1[N+](=O)[O-]	95977490	YAVKOUVKTXSGBB-DIFFPNOSSA-N	297.358	4.034	5	40	CIBB	
C[C@H]1CCC[C@@H](C)N1c1ccc([N+](=O)[O-])cc1Cl	226316709	UFFZVOZVRIHSHY-AOOOYVTPSA-N	268.744	4.016	5	40	CIBB	
O=C(O)CCC(=O)c1cc2ccccc2c2ccccc12	2378703	BWHXNHOFULMJFJ-UHFFFAOYSA-N	278.307	4.041	5	40	CIBB	
O=c1c(O)c(-c2ccccc2)oc2c1ccc1ccccc12	2545408	NXKPKOFDBHWAGX-UHFFFAOYSA-N	288.302	4.319	5	40	CIBB	
Cc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1Cl	21297493	KKTAAKBKRGSPOV-UHFFFAOYSA-N	274.025	4.229	5	40	CIBB	
CCc1cccc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])c1	8177806	HKZGVKPHJUQPQX-UHFFFAOYSA-N	284.315	4.103	5	40	CIBB	
CCN(CC)Cc1c(C)nc2c(ccc3ccccc32)c1O	8700867	STKKPPHRPPTOPT-UHFFFAOYSA-N	294.398	4.244	5	40	CIBB	
Cc1cc2cc3cc(C)c(N(C)C)cc3nc2cc1N(C)C	4522529	FUMKESQPLIMAHG-UHFFFAOYSA-N	293.414	4.137	5	40	CIBB	
CC1CCN(c2c(Cl)cc(Cl)cc2[N+](=O)[O-])CC1	45958958	NBCDFJKUNBTMNG-UHFFFAOYSA-N	289.162	4.138	5	40	CIBB	
C[N+]1(Cc2csc(-c3ccc(Cl)cc3)n2)CCCC1	159231	VTHAGCDNBPOVSY-UHFFFAOYSA-N	293.843	4.204	5	40	CIBB	
CC[N+]1(CC)Cc2cc3ccc(Cl)cc3cc2C1	495193	GXUZSVSPGTVVAY-UHFFFAOYSA-N	260.788	4.363	5	40	CIBB	
CC(=O)n1c2ccccc2c2cc3ccccc3nc21	3845599	WRYNICOHKMSCNQ-UHFFFAOYSA-N	260.296	4.003	5	40	CIBB	biogenic
CC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC	16693668	LKQRFOUSRQVNGT-UHFFFAOYSA-N	286.548	4.300	5	40	CIBB	
CCN(c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl	226316925	IXSYLUXZKGNIBS-UHFFFAOYSA-N	276.723	4.406	5	40	CIBB	
O=C(O)c1c2ccccc2nc2c1sc1ccccc12	1593397	OLHMLDYNIPBLPS-UHFFFAOYSA-N	279.320	4.301	5	40	CIBB	
Cc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1C	73639264	XAFXQJWEUFHPPC-UHFFFAOYSA-N	282.299	4.328	5	40	CIBB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1	150528	FMPQPRZPVWQOMC-UHFFFAOYSA-N	283.205	4.406	5	40	CIBB	
C1=C2C[N+]3(CCCC3)C[C@H]2Cc2ccc3ccccc3c21	2294682	PFAOCOSDSYDGPR-QGZVFWFLSA-N	276.403	4.020	5	40	CIBB	
CC[C@H]1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21	32796	DOHZITNPBBDZMT-OAHLLOKOSA-N	282.299	4.154	5	40	CIBB	
CCSc1nc2ccccc2c2nc3ccccc3n12	3489575	FOJRXDAJKTZFGO-UHFFFAOYSA-N	279.368	4.148	5	40	CIBB	
Cc1[nH]c2ccccc2c1[C@@H](C[N+](=O)[O-])c1ccc(F)cc1	237837	VKTPDGFOVWPNEV-HNNXBMFYSA-N	298.317	4.024	5	40	CIBB	
Cc1ccc2[nH]c3nc4cc(C)c(C)cc4nc3c2c1	8617466	GWXPMSIDYFWQCF-UHFFFAOYSA-N	261.328	4.190	5	40	CIBB	
CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1cccc(C)c1	45888471	XMWROFMIXDQCDZ-UHFFFAOYSA-N	298.342	4.026	5	40	CIBB	
CC1=N/C(=C\c2c3ccccc3cc3ccccc23)C(=O)O1	13925061	ANLSLCYCAINTSA-WQRHYEAKSA-N	287.318	4.309	5	40	CIBB	
O=[N+]([O-])c1ccc(OCc2cccc3ccccc23)cc1	6124178	IDWLMWSJTXCTKW-UHFFFAOYSA-N	279.295	4.327	5	40	CIBB	
Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1	4959729	RMQVUOBQPYXCJD-UHFFFAOYSA-N	279.299	4.195	5	40	CIBB	
CC(=O)c1ccc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1	225208347	WYQWNPHMMONJGV-UHFFFAOYSA-N	290.706	4.194	5	40	CIBB	
O=[N+]([O-])c1ccc2nc(Nc3ccccc3Cl)oc2c1	12951156	FDDNTGTXGZPEOJ-UHFFFAOYSA-N	289.678	4.133	5	40	CIBB	
O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1	4162451	IYNSTUJMKUTNSD-XBXARRHUSA-N	292.294	4.019	5	40	CIBB	
CCOc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1	216730988	MYRCDSLXQUQVST-UHFFFAOYSA-N	298.298	4.110	5	40	CIBB	
Cc1ccc2sc3nc4ccccc4nc3c2c1	1870212	PAMFLQVLDULKML-UHFFFAOYSA-N	250.326	4.306	5	40	CIBB	
O=[N+]([O-])c1cc2c(cc1Br)oc1ccccc12	1857523003	HXSJTSZAGZLTFY-UHFFFAOYSA-N	292.088	4.257	5	40	CIBB